# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1551448'
_audit_update_record             
;
2017-08-18 deposited with the CCDC.
2017-08-22 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT420_2                   
;
PROBLEM: D-H Without Acceptor O14 - H14 .. Please Check
RESPONSE:The hydroxyloxygen acts as acceptor and participates in a intermolecualar
hydrogen bonding with methanol hydroxyl donor. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C172 H170 Cu2 N8 Ni2 O34 Tb2'
_chemical_formula_weight         3455.49

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'
Cu Cu 0.3201 1.2651 '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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.2827(6)
_cell_length_b                   21.8727(11)
_cell_length_c                   21.3196(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.353(3)
_cell_angle_gamma                90
_cell_volume                     7841.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      24.68

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'yellow brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_F_000             3548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    1.470
_shelx_estimated_absorpt_T_min   0.701
_shelx_estimated_absorpt_T_max   0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6619
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54049
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.862
_diffrn_reflns_theta_max         25.392
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             14015
_reflns_number_gt                9167
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0709P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14015
_refine_ls_number_parameters     1002
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1366
_refine_ls_wR_factor_gt          0.1223
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.07081(3) 0.50842(3) 0.06967(3) 0.03025(16) Uani 1 1 d . . . . .
Ni1 Ni 0.91977(4) 0.52254(3) 0.12152(3) 0.03324(18) Uani 1 1 d . . . . .
O1 O 1.2087(2) 0.44568(19) 0.0464(2) 0.0494(11) Uani 1 1 d . . . . .
H1 H 1.1961 0.4707 0.0159 0.074 Uiso 1 1 d R U . . .
O2 O 1.01675(19) 0.46721(17) 0.12921(17) 0.0341(9) Uani 1 1 d . . . . .
O3 O 0.98395(19) 0.56565(16) 0.06709(17) 0.0319(8) Uani 1 1 d . . . . .
O4 O 1.14593(19) 0.52095(16) -0.03772(17) 0.0319(8) Uani 1 1 d . . . . .
O13 O 0.9873(4) 0.5759(2) 0.2005(2) 0.0868(18) Uani 1 1 d . . . . .
H13 H 0.9540 0.6034 0.2045 0.130 Uiso 1 1 d R U . . .
O14 O 1.1695(3) 0.5660(3) 0.1475(3) 0.0826(17) Uani 1 1 d . U . . .
H14 H 1.1580 0.5839 0.1791 0.124 Uiso 1 1 calc R U . . .
N1 N 1.1480(2) 0.4420(2) 0.0786(2) 0.0365(11) Uani 1 1 d . . . . .
N2 N 0.8746(3) 0.4674(2) 0.1790(2) 0.0413(12) Uani 1 1 d . . . . .
N3 N 0.8389(3) 0.5903(2) 0.1097(3) 0.0481(13) Uani 1 1 d . . . . .
N4 N 1.0985(2) 0.55062(19) -0.0026(2) 0.0283(10) Uani 1 1 d . . . . .
C1 C 1.1535(3) 0.3950(3) 0.1159(3) 0.0464(16) Uani 1 1 d . . . . .
H1A H 1.1980 0.3690 0.1180 0.056 Uiso 1 1 calc R U . . .
C2 C 1.0987(3) 0.3781(3) 0.1547(3) 0.0421(14) Uani 1 1 d . . . . .
C3 C 1.1129(4) 0.3217(3) 0.1857(3) 0.0519(17) Uani 1 1 d . . . . .
H3 H 1.1595 0.2996 0.1833 0.062 Uiso 1 1 calc R U . . .
C4 C 1.0617(4) 0.2970(3) 0.2198(3) 0.0558(18) Uani 1 1 d . . . . .
C5 C 0.9936(4) 0.3301(3) 0.2220(3) 0.0461(15) Uani 1 1 d . . . . .
H5 H 0.9567 0.3132 0.2441 0.055 Uiso 1 1 calc R U . . .
C6 C 0.9777(3) 0.3877(2) 0.1927(2) 0.0362(13) Uani 1 1 d . . . . .
C7 C 1.0305(3) 0.4131(3) 0.1578(3) 0.0347(13) Uani 1 1 d . . . . .
C8 C 0.9047(3) 0.4161(3) 0.2010(3) 0.0396(14) Uani 1 1 d . . . . .
H8 H 0.8755 0.3936 0.2259 0.047 Uiso 1 1 calc R U . . .
C9 C 0.8017(4) 0.4858(4) 0.1979(4) 0.066(2) Uani 1 1 d . . . . .
H9A H 0.8158 0.5124 0.2364 0.079 Uiso 1 1 calc R U . . .
H9B H 0.7752 0.4489 0.2100 0.079 Uiso 1 1 calc R U . . .
C10 C 0.7444(5) 0.5191(4) 0.1455(4) 0.080(3) Uani 1 1 d . . . . .
H10A H 0.6912 0.5184 0.1554 0.096 Uiso 1 1 calc R U . . .
H10B H 0.7404 0.4967 0.1045 0.096 Uiso 1 1 calc R U . . .
C11 C 0.7670(4) 0.5861(3) 0.1357(4) 0.067(2) Uani 1 1 d . . . . .
H11A H 0.7222 0.6065 0.1056 0.081 Uiso 1 1 calc R U . . .
H11B H 0.7765 0.6079 0.1775 0.081 Uiso 1 1 calc R U . . .
C12 C 0.8476(4) 0.6411(3) 0.0830(3) 0.0479(16) Uani 1 1 d . . . . .
H12 H 0.8084 0.6713 0.0841 0.057 Uiso 1 1 calc R U . . .
C13 C 0.9102(3) 0.6592(3) 0.0508(3) 0.0412(15) Uani 1 1 d . . . . .
C14 C 0.9004(4) 0.7179(3) 0.0224(4) 0.0566(19) Uani 1 1 d . . . . .
H14A H 0.8588 0.7434 0.0295 0.068 Uiso 1 1 calc R U . . .
C15 C 0.9495(4) 0.7392(3) -0.0152(4) 0.0553(18) Uani 1 1 d . . . . .
C16 C 1.0084(4) 0.7015(3) -0.0260(3) 0.0448(15) Uani 1 1 d . . . . .
H16 H 1.0413 0.7154 -0.0532 0.054 Uiso 1 1 calc R U . . .
C17 C 1.0220(3) 0.6430(2) 0.0017(3) 0.0325(12) Uani 1 1 d . . . . .
C18 C 0.9731(3) 0.6208(2) 0.0419(2) 0.0292(12) Uani 1 1 d . . . . .
C19 C 1.0789(3) 0.6056(2) -0.0205(2) 0.0278(12) Uani 1 1 d . . . . .
H19 H 1.1044 0.6233 -0.0511 0.033 Uiso 1 1 calc R U . . .
C20 C 1.0779(5) 0.2354(3) 0.2534(4) 0.076(2) Uani 1 1 d . . . . .
H20A H 1.0298 0.2101 0.2423 0.113 Uiso 1 1 calc R U . . .
H20B H 1.0929 0.2415 0.3001 0.113 Uiso 1 1 calc R U . . .
H20C H 1.1213 0.2148 0.2393 0.113 Uiso 1 1 calc R U . . .
C21 C 0.9366(5) 0.8014(3) -0.0458(5) 0.102(4) Uani 1 1 d . . . . .
H21A H 0.9662 0.8319 -0.0161 0.153 Uiso 1 1 calc R U . . .
H21B H 0.8798 0.8113 -0.0556 0.153 Uiso 1 1 calc R U . . .
H21C H 0.9555 0.8014 -0.0858 0.153 Uiso 1 1 calc R U . . .
C82 C 1.0237(5) 0.5594(4) 0.2607(3) 0.077(2) Uani 1 1 d . . . . .
H82A H 1.0384 0.5161 0.2612 0.115 Uiso 1 1 calc R U . . .
H82B H 0.9877 0.5659 0.2895 0.115 Uiso 1 1 calc R U . . .
H82C H 1.0717 0.5842 0.2754 0.115 Uiso 1 1 calc R U . . .
C83 C 1.2218(6) 0.6043(5) 0.1206(6) 0.143(5) Uani 1 1 d . U . . .
H83A H 1.2491 0.5793 0.0942 0.214 Uiso 1 1 calc R U . . .
H83B H 1.2612 0.6234 0.1556 0.214 Uiso 1 1 calc R U . . .
H83C H 1.1906 0.6361 0.0938 0.214 Uiso 1 1 calc R U . . .
Tb1 Tb 0.76965(2) 0.80874(2) 0.18206(2) 0.03503(10) Uani 1 1 d . . . . .
O5 O 0.7214(2) 0.80800(18) 0.27645(17) 0.0385(9) Uani 1 1 d . . . . .
O6 O 0.8632(2) 0.86217(19) 0.26571(18) 0.0446(10) Uani 1 1 d . . . . .
O7 O 0.8245(2) 0.72001(19) 0.23530(19) 0.0465(11) Uani 1 1 d . . . . .
O8 O 0.8963(2) 0.7907(2) 0.15837(18) 0.0456(11) Uani 1 1 d . . . . .
O9 O 0.6527(2) 0.86807(18) 0.15912(17) 0.0385(9) Uani 1 1 d . . . . .
O10 O 0.7973(2) 0.90276(19) 0.13886(18) 0.0411(10) Uani 1 1 d . . . . .
O11 O 0.6687(2) 0.73348(18) 0.15492(18) 0.0423(10) Uani 1 1 d . . . . .
O12 O 0.7399(2) 0.79468(17) 0.06936(17) 0.0341(9) Uani 1 1 d . . . . .
C22 C 0.6597(4) 0.7222(3) 0.3465(4) 0.0567(18) Uani 1 1 d . . . . .
H22 H 0.6440 0.7201 0.3008 0.068 Uiso 1 1 calc R U . . .
C23 C 0.6257(4) 0.6834(4) 0.3840(5) 0.080(3) Uani 1 1 d . . . . .
H23 H 0.5871 0.6543 0.3638 0.096 Uiso 1 1 calc R U . . .
C24 C 0.6471(5) 0.6864(5) 0.4500(6) 0.092(3) Uani 1 1 d . . . . .
H24 H 0.6248 0.6585 0.4751 0.111 Uiso 1 1 calc R U . . .
C25 C 0.7000(5) 0.7293(5) 0.4796(4) 0.089(3) Uani 1 1 d . . . . .
H25 H 0.7130 0.7325 0.5253 0.107 Uiso 1 1 calc R U . . .
C26 C 0.7351(4) 0.7684(4) 0.4428(3) 0.065(2) Uani 1 1 d . . . . .
H26 H 0.7720 0.7983 0.4636 0.078 Uiso 1 1 calc R U . . .
C27 C 0.7164(3) 0.7639(3) 0.3757(3) 0.0438(15) Uani 1 1 d . . . . .
C28 C 0.7573(3) 0.8014(3) 0.3342(3) 0.0382(14) Uani 1 1 d . . . . .
C29 C 0.8333(3) 0.8258(3) 0.3620(3) 0.0405(14) Uani 1 1 d . . . . .
H29 H 0.8538 0.8207 0.4070 0.049 Uiso 1 1 calc R U . . .
C30 C 0.8801(3) 0.8570(3) 0.3265(3) 0.0383(14) Uani 1 1 d . . . . .
C31 C 0.9553(3) 0.8849(3) 0.3626(3) 0.0402(14) Uani 1 1 d . . . . .
C32 C 0.9652(4) 0.9067(3) 0.4256(3) 0.0519(17) Uani 1 1 d . . . . .
H32 H 0.9221 0.9043 0.4462 0.062 Uiso 1 1 calc R U . . .
C33 C 1.0364(4) 0.9316(3) 0.4584(3) 0.0621(19) Uani 1 1 d . . . . .
H33 H 1.0418 0.9452 0.5015 0.075 Uiso 1 1 calc R U . . .
C34 C 1.0994(4) 0.9370(3) 0.4297(4) 0.0613(19) Uani 1 1 d . . . . .
H34 H 1.1482 0.9545 0.4524 0.074 Uiso 1 1 calc R U . . .
C35 C 1.0905(4) 0.9165(3) 0.3672(4) 0.0600(19) Uani 1 1 d . . . . .
H35 H 1.1336 0.9202 0.3467 0.072 Uiso 1 1 calc R U . . .
C36 C 1.0203(4) 0.8908(3) 0.3340(3) 0.0496(16) Uani 1 1 d . . . . .
H36 H 1.0158 0.8768 0.2911 0.059 Uiso 1 1 calc R U . . .
C37 C 0.8377(3) 0.6481(3) 0.3416(3) 0.0461(15) Uani 1 1 d . . . . .
H37 H 0.7902 0.6454 0.3088 0.055 Uiso 1 1 calc R U . . .
C38 C 0.8398(4) 0.6240(3) 0.4017(3) 0.061(2) Uani 1 1 d . . . . .
H38 H 0.7937 0.6054 0.4103 0.074 Uiso 1 1 calc R U . . .
C39 C 0.9083(4) 0.6270(3) 0.4488(3) 0.0562(18) Uani 1 1 d . . . . .
H39 H 0.9099 0.6098 0.4900 0.067 Uiso 1 1 calc R U . . .
C40 C 0.9749(4) 0.6548(3) 0.4371(3) 0.0516(17) Uani 1 1 d . . . . .
H40 H 1.0220 0.6575 0.4704 0.062 Uiso 1 1 calc R U . . .
C41 C 0.9732(4) 0.6788(3) 0.3768(3) 0.0434(15) Uani 1 1 d . . . . .
H41 H 1.0195 0.6973 0.3684 0.052 Uiso 1 1 calc R U . . .
C42 C 0.9040(3) 0.6761(3) 0.3287(3) 0.0359(13) Uani 1 1 d . . . . .
C43 C 0.8949(3) 0.7083(3) 0.2648(3) 0.0373(14) Uani 1 1 d . . . . .
C44 C 0.9614(3) 0.7233(3) 0.2413(3) 0.0453(16) Uani 1 1 d . . . . .
H44 H 1.0111 0.7052 0.2609 0.054 Uiso 1 1 calc R U . . .
C45 C 0.9576(3) 0.7643(3) 0.1893(3) 0.0422(15) Uani 1 1 d . . . . .
C46 C 1.0343(3) 0.7801(3) 0.1720(3) 0.0406(14) Uani 1 1 d . . . . .
C47 C 1.0936(3) 0.7378(3) 0.1706(3) 0.0526(17) Uani 1 1 d . . . . .
H47 H 1.0849 0.6957 0.1776 0.063 Uiso 1 1 calc R U . . .
C48 C 1.1652(4) 0.7568(4) 0.1591(3) 0.0574(19) Uani 1 1 d . . . . .
H48 H 1.2056 0.7276 0.1584 0.069 Uiso 1 1 calc R U . . .
C49 C 1.1786(4) 0.8171(4) 0.1488(3) 0.066(2) Uani 1 1 d . . . . .
H49 H 1.2281 0.8297 0.1408 0.080 Uiso 1 1 calc R U . . .
C50 C 1.1209(4) 0.8593(4) 0.1502(3) 0.068(2) Uani 1 1 d . . . . .
H50 H 1.1309 0.9014 0.1441 0.082 Uiso 1 1 calc R U . . .
C51 C 1.0477(4) 0.8413(3) 0.1604(3) 0.0546(18) Uani 1 1 d . . . . .
H51 H 1.0070 0.8706 0.1595 0.066 Uiso 1 1 calc R U . . .
C52 C 0.4911(3) 0.8843(3) 0.1287(3) 0.0522(18) Uani 1 1 d . . . . .
H52 H 0.5099 0.8442 0.1411 0.063 Uiso 1 1 calc R U . . .
C53 C 0.4128(4) 0.9006(4) 0.1279(3) 0.073(2) Uani 1 1 d . . . . .
H53 H 0.3783 0.8719 0.1409 0.088 Uiso 1 1 calc R U . . .
C54 C 0.3859(4) 0.9572(5) 0.1088(3) 0.075(3) Uani 1 1 d . . . . .
H54 H 0.3324 0.9678 0.1082 0.090 Uiso 1 1 calc R U . . .
C55 C 0.4348(4) 0.9995(4) 0.0904(3) 0.065(2) Uani 1 1 d . . . . .
H55 H 0.4149 1.0390 0.0769 0.078 Uiso 1 1 calc R U . . .
C56 C 0.5124(3) 0.9851(3) 0.0913(3) 0.0481(16) Uani 1 1 d . . . . .
H56 H 0.5462 1.0144 0.0784 0.058 Uiso 1 1 calc R U . . .
C57 C 0.5408(3) 0.9271(3) 0.1113(2) 0.0368(14) Uani 1 1 d . . . . .
C58 C 0.6271(3) 0.9098(3) 0.1189(2) 0.0313(12) Uani 1 1 d . . . . .
C59 C 0.6727(3) 0.9405(3) 0.0818(2) 0.0340(13) Uani 1 1 d . . . . .
H59 H 0.6465 0.9667 0.0479 0.041 Uiso 1 1 calc R U . . .
C60 C 0.7552(3) 0.9337(3) 0.0934(3) 0.0350(13) Uani 1 1 d . . . . .
C61 C 0.8001(3) 0.9630(3) 0.0488(2) 0.0325(12) Uani 1 1 d . . . . .
C62 C 0.7748(3) 1.0151(3) 0.0129(3) 0.0380(13) Uani 1 1 d . . . . .
H62 H 0.7270 1.0346 0.0167 0.046 Uiso 1 1 calc R U . . .
C63 C 0.8181(3) 1.0390(3) -0.0281(3) 0.0460(15) Uani 1 1 d . . . . .
H63 H 0.8009 1.0758 -0.0508 0.055 Uiso 1 1 calc R U . . .
C64 C 0.8853(4) 1.0105(3) -0.0366(3) 0.0500(17) Uani 1 1 d . . . . .
H64 H 0.9137 1.0263 -0.0662 0.060 Uiso 1 1 calc R U . . .
C65 C 0.9116(3) 0.9577(3) -0.0009(3) 0.0506(17) Uani 1 1 d . . . . .
H65 H 0.9587 0.9377 -0.0055 0.061 Uiso 1 1 calc R U . . .
C66 C 0.8688(3) 0.9346(3) 0.0412(3) 0.0416(14) Uani 1 1 d . . . . .
H66 H 0.8868 0.8986 0.0652 0.050 Uiso 1 1 calc R U . . .
C67 C 0.5674(5) 0.6316(3) 0.1578(4) 0.069(2) Uani 1 1 d . . . . .
H67 H 0.6189 0.6285 0.1855 0.083 Uiso 1 1 calc R U . . .
C68 C 0.5084(6) 0.5898(4) 0.1643(5) 0.093(3) Uani 1 1 d . . . . .
H68 H 0.5207 0.5572 0.1945 0.111 Uiso 1 1 calc DR U . . .
C69 C 0.4330(7) 0.5960(4) 0.1270(5) 0.091(3) Uani 1 1 d . . . . .
H69 H 0.3924 0.5685 0.1320 0.109 Uiso 1 1 calc R U . . .
C70 C 0.4162(6) 0.6420(5) 0.0823(4) 0.093(3) Uani 1 1 d . . . . .
H70 H 0.3636 0.6466 0.0569 0.112 Uiso 1 1 calc R U . . .
C71 C 0.4757(5) 0.6823(4) 0.0738(4) 0.071(2) Uani 1 1 d . . . . .
H71 H 0.4639 0.7133 0.0418 0.085 Uiso 1 1 calc R U . . .
C72 C 0.5521(4) 0.6770(3) 0.1122(3) 0.0464(16) Uani 1 1 d . . . . .
C73 C 0.6195(4) 0.7178(3) 0.1043(3) 0.0391(14) Uani 1 1 d . . . . .
C74 C 0.6230(3) 0.7343(3) 0.0413(3) 0.0409(14) Uani 1 1 d . . . . .
H74 H 0.5816 0.7212 0.0064 0.049 Uiso 1 1 calc R U . . .
C75 C 0.6848(3) 0.7693(2) 0.0277(3) 0.0352(13) Uani 1 1 d . . . . .
C76 C 0.6879(3) 0.7805(3) -0.0413(2) 0.0330(12) Uani 1 1 d . . . . .
C77 C 0.6679(4) 0.7349(3) -0.0880(3) 0.0480(16) Uani 1 1 d . . . . .
H77 H 0.6504 0.6960 -0.0768 0.058 Uiso 1 1 calc R U . . .
C78 C 0.6737(4) 0.7463(3) -0.1513(3) 0.0561(18) Uani 1 1 d . . . . .
H78 H 0.6605 0.7152 -0.1831 0.067 Uiso 1 1 calc R U . . .
C79 C 0.6987(4) 0.8026(3) -0.1675(3) 0.0513(17) Uani 1 1 d . . . . .
H79 H 0.7030 0.8105 -0.2104 0.062 Uiso 1 1 calc R U . . .
C80 C 0.7171(4) 0.8472(3) -0.1215(3) 0.0509(17) Uani 1 1 d . . . . .
H80 H 0.7332 0.8863 -0.1332 0.061 Uiso 1 1 calc R U . . .
C81 C 0.7127(3) 0.8365(3) -0.0581(3) 0.0424(14) Uani 1 1 d . . . . .
H81 H 0.7268 0.8678 -0.0266 0.051 Uiso 1 1 calc R U . . .
O15 O 0.4272(3) 0.5060(2) 0.2960(2) 0.0672(14) Uani 1 1 d . . . . .
H15 H 0.4028 0.5094 0.2572 0.101 Uiso 1 1 calc DR U . . .
C84 C 0.4390(5) 0.5645(4) 0.3244(5) 0.087(3) Uani 1 1 d . . . . .
H84A H 0.4789 0.5620 0.3653 0.130 Uiso 1 1 calc R U . . .
H84B H 0.3888 0.5795 0.3324 0.130 Uiso 1 1 calc R U . . .
H84C H 0.4576 0.5926 0.2952 0.130 Uiso 1 1 calc R U . . .
O16 O 0.2710(3) 0.4905(3) 0.2294(3) 0.101(2) Uani 1 1 d . . . . .
H16A H 0.2746 0.5287 0.2293 0.151 Uiso 1 1 calc DR U . . .
C85 C 0.2329(5) 0.4728(5) 0.2754(4) 0.105(3) Uani 1 1 d . . . . .
H85A H 0.1823 0.4948 0.2695 0.157 Uiso 1 1 calc R U . . .
H85B H 0.2662 0.4821 0.3181 0.157 Uiso 1 1 calc R U . . .
H85C H 0.2226 0.4287 0.2718 0.157 Uiso 1 1 calc R U . . .
O17 O 0.5747(3) 0.4721(3) 0.2865(3) 0.0812(17) Uani 1 1 d D . . . .
H17 H 0.5329 0.4866 0.2943 0.122 Uiso 1 1 calc R U . . .
C86 C 0.6363(7) 0.5196(6) 0.2964(7) 0.191(7) Uani 1 1 d D . . . .
H86A H 0.6679 0.5152 0.2639 0.286 Uiso 1 1 calc R U . . .
H86B H 0.6710 0.5153 0.3395 0.286 Uiso 1 1 calc R U . . .
H86C H 0.6111 0.5600 0.2922 0.286 Uiso 1 1 calc DR 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
Cu1 O3 1.946(3) . ?
Cu1 N4 1.949(4) . ?
Cu1 N1 1.951(4) . ?
Cu1 O2 1.961(3) . ?
Cu1 O14 2.437(5) . ?
Ni1 N2 2.003(5) . ?
Ni1 N3 2.011(5) . ?
Ni1 O3 2.015(3) . ?
Ni1 O2 2.043(4) . ?
Ni1 O4 2.109(4) 3_765 ?
Ni1 O13 2.157(5) . ?
O1 N1 1.383(5) . ?
O1 H1 0.8401 . ?
O2 C7 1.328(6) . ?
O3 C18 1.316(6) . ?
O4 N4 1.391(5) . ?
O4 Ni1 2.109(4) 3_765 ?
O13 C82 1.341(8) . ?
O13 H13 0.8496 . ?
O14 C83 1.445(11) . ?
O14 H14 0.8400 . ?
N1 C1 1.290(7) . ?
N2 C8 1.278(7) . ?
N2 C9 1.466(7) . ?
N3 C12 1.275(7) . ?
N3 C11 1.476(7) . ?
N4 C19 1.283(6) . ?
C1 C2 1.443(8) . ?
C1 H1A 0.9500 . ?
C2 C3 1.393(8) . ?
C2 C7 1.419(8) . ?
C3 C4 1.379(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(9) . ?
C4 C20 1.523(9) . ?
C5 C6 1.404(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.416(7) . ?
C6 C8 1.454(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.500(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.544(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.461(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.413(8) . ?
C13 C18 1.421(7) . ?
C14 C15 1.375(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.372(8) . ?
C15 C21 1.503(9) . ?
C16 C17 1.406(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.420(7) . ?
C17 C19 1.442(7) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
Tb1 O7 2.336(4) . ?
Tb1 O10 2.347(4) . ?
Tb1 O5 2.350(4) . ?
Tb1 O9 2.357(3) . ?
Tb1 O12 2.358(4) . ?
Tb1 O11 2.371(4) . ?
Tb1 O8 2.390(3) . ?
Tb1 O6 2.414(4) . ?
O5 C28 1.252(7) . ?
O6 C30 1.267(6) . ?
O7 C43 1.260(6) . ?
O8 C45 1.251(6) . ?
O9 C58 1.261(6) . ?
O10 C60 1.265(6) . ?
O11 C73 1.258(7) . ?
O12 C75 1.271(6) . ?
C22 C27 1.377(9) . ?
C22 C23 1.387(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.371(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.359(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.395(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.499(8) . ?
C28 C29 1.414(8) . ?
C29 C30 1.405(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.480(8) . ?
C31 C32 1.398(8) . ?
C31 C36 1.403(8) . ?
C32 C33 1.379(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.372(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.375(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.376(8) . ?
C37 C42 1.382(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.366(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.374(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.510(7) . ?
C43 C44 1.394(8) . ?
C44 C45 1.417(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.497(8) . ?
C46 C47 1.385(8) . ?
C46 C51 1.389(9) . ?
C47 C48 1.380(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.367(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.364(10) . ?
C49 H49 0.9500 . ?
C50 C51 1.390(9) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C57 1.379(8) . ?
C52 C53 1.396(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.351(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.370(11) . ?
C54 H54 0.9500 . ?
C55 C56 1.372(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.392(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.511(7) . ?
C58 C59 1.407(7) . ?
C59 C60 1.398(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.503(7) . ?
C61 C66 1.383(7) . ?
C61 C62 1.384(8) . ?
C62 C63 1.378(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.366(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.402(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.383(8) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.372(9) . ?
C67 C68 1.400(11) . ?
C67 H67 0.9500 . ?
C68 C69 1.369(13) . ?
C68 H68 0.9500 . ?
C69 C70 1.369(13) . ?
C69 H69 0.9500 . ?
C70 C71 1.398(10) . ?
C70 H70 0.9500 . ?
C71 C72 1.389(10) . ?
C71 H71 0.9500 . ?
C72 C73 1.508(8) . ?
C73 C74 1.405(8) . ?
C74 C75 1.397(8) . ?
C74 H74 0.9500 . ?
C75 C76 1.505(7) . ?
C76 C81 1.372(8) . ?
C76 C77 1.395(8) . ?
C77 C78 1.399(8) . ?
C77 H77 0.9500 . ?
C78 C79 1.375(9) . ?
C78 H78 0.9500 . ?
C79 C80 1.367(9) . ?
C79 H79 0.9500 . ?
C80 C81 1.393(8) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
O15 C84 1.408(8) . ?
O15 H15 0.8400 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
O16 C85 1.359(9) . ?
O16 H16A 0.8400 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
O17 C86 1.466(9) . ?
O17 H17 0.8400 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 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
O3 Cu1 N4 90.10(15) . . ?
O3 Cu1 N1 170.83(16) . . ?
N4 Cu1 N1 98.20(18) . . ?
O3 Cu1 O2 80.45(14) . . ?
N4 Cu1 O2 166.06(16) . . ?
N1 Cu1 O2 90.68(17) . . ?
O3 Cu1 O14 95.77(16) . . ?
N4 Cu1 O14 91.9(2) . . ?
N1 Cu1 O14 87.89(19) . . ?
O2 Cu1 O14 99.19(18) . . ?
N2 Ni1 N3 99.4(2) . . ?
N2 Ni1 O3 168.14(18) . . ?
N3 Ni1 O3 92.42(17) . . ?
N2 Ni1 O2 91.27(18) . . ?
N3 Ni1 O2 168.36(17) . . ?
O3 Ni1 O2 76.88(14) . . ?
N2 Ni1 O4 92.13(17) . 3_765 ?
N3 Ni1 O4 90.20(18) . 3_765 ?
O3 Ni1 O4 89.06(14) . 3_765 ?
O2 Ni1 O4 94.13(14) . 3_765 ?
N2 Ni1 O13 93.69(19) . . ?
N3 Ni1 O13 86.2(2) . . ?
O3 Ni1 O13 85.79(18) . . ?
O2 Ni1 O13 88.4(2) . . ?
O4 Ni1 O13 173.60(16) 3_765 . ?
N1 O1 H1 109.3 . . ?
C7 O2 Cu1 130.2(3) . . ?
C7 O2 Ni1 128.4(3) . . ?
Cu1 O2 Ni1 100.39(16) . . ?
C18 O3 Cu1 129.6(3) . . ?
C18 O3 Ni1 128.2(3) . . ?
Cu1 O3 Ni1 101.91(16) . . ?
N4 O4 Ni1 113.4(3) . 3_765 ?
C82 O13 Ni1 130.7(5) . . ?
C82 O13 H13 105.9 . . ?
Ni1 O13 H13 101.8 . . ?
C83 O14 Cu1 115.6(5) . . ?
C83 O14 H14 109.5 . . ?
Cu1 O14 H14 121.9 . . ?
C1 N1 O1 113.3(4) . . ?
C1 N1 Cu1 127.2(4) . . ?
O1 N1 Cu1 119.3(3) . . ?
C8 N2 C9 116.3(5) . . ?
C8 N2 Ni1 124.7(4) . . ?
C9 N2 Ni1 119.0(4) . . ?
C12 N3 C11 114.7(5) . . ?
C12 N3 Ni1 123.3(4) . . ?
C11 N3 Ni1 121.9(4) . . ?
C19 N4 O4 115.2(4) . . ?
C19 N4 Cu1 125.6(3) . . ?
O4 N4 Cu1 119.2(3) . . ?
N1 C1 C2 126.4(5) . . ?
N1 C1 H1A 116.8 . . ?
C2 C1 H1A 116.8 . . ?
C3 C2 C7 120.9(5) . . ?
C3 C2 C1 115.5(6) . . ?
C7 C2 C1 123.4(5) . . ?
C4 C3 C2 122.1(6) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 117.7(6) . . ?
C3 C4 C20 121.6(7) . . ?
C5 C4 C20 120.7(6) . . ?
C4 C5 C6 122.1(6) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C7 120.1(5) . . ?
C5 C6 C8 114.5(5) . . ?
C7 C6 C8 125.3(5) . . ?
O2 C7 C6 121.5(5) . . ?
O2 C7 C2 121.5(5) . . ?
C6 C7 C2 117.0(5) . . ?
N2 C8 C6 128.4(5) . . ?
N2 C8 H8 115.8 . . ?
C6 C8 H8 115.8 . . ?
N2 C9 C10 112.9(6) . . ?
N2 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N2 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 C11 114.7(8) . . ?
C9 C10 H10A 108.6 . . ?
C11 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
C11 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
N3 C11 C10 111.7(5) . . ?
N3 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
N3 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
N3 C12 C13 128.4(6) . . ?
N3 C12 H12 115.8 . . ?
C13 C12 H12 115.8 . . ?
C14 C13 C18 119.9(5) . . ?
C14 C13 C12 114.7(5) . . ?
C18 C13 C12 125.1(5) . . ?
C15 C14 C13 121.9(5) . . ?
C15 C14 H14A 119.0 . . ?
C13 C14 H14A 119.0 . . ?
C16 C15 C14 118.5(6) . . ?
C16 C15 C21 120.8(6) . . ?
C14 C15 C21 120.7(6) . . ?
C15 C16 C17 122.3(5) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C16 C17 C18 120.1(5) . . ?
C16 C17 C19 116.0(5) . . ?
C18 C17 C19 123.4(5) . . ?
O3 C18 C17 120.8(4) . . ?
O3 C18 C13 121.9(4) . . ?
C17 C18 C13 117.3(5) . . ?
N4 C19 C17 126.0(5) . . ?
N4 C19 H19 117.0 . . ?
C17 C19 H19 117.0 . . ?
C4 C20 H20A 109.5 . . ?
C4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O13 C82 H82A 109.5 . . ?
O13 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
O13 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O14 C83 H83A 109.5 . . ?
O14 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
O14 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O7 Tb1 O10 145.30(13) . . ?
O7 Tb1 O5 76.28(13) . . ?
O10 Tb1 O5 119.13(13) . . ?
O7 Tb1 O9 142.26(13) . . ?
O10 Tb1 O9 71.25(12) . . ?
O5 Tb1 O9 73.99(12) . . ?
O7 Tb1 O12 110.80(14) . . ?
O10 Tb1 O12 74.37(13) . . ?
O5 Tb1 O12 146.60(13) . . ?
O9 Tb1 O12 83.45(12) . . ?
O7 Tb1 O11 74.63(14) . . ?
O10 Tb1 O11 135.85(12) . . ?
O5 Tb1 O11 79.49(13) . . ?
O9 Tb1 O11 77.53(13) . . ?
O12 Tb1 O11 71.69(13) . . ?
O7 Tb1 O8 71.11(13) . . ?
O10 Tb1 O8 77.47(13) . . ?
O5 Tb1 O8 134.70(12) . . ?
O9 Tb1 O8 146.19(13) . . ?
O12 Tb1 O8 75.98(12) . . ?
O11 Tb1 O8 119.43(14) . . ?
O7 Tb1 O6 85.16(14) . . ?
O10 Tb1 O6 72.76(13) . . ?
O5 Tb1 O6 71.37(13) . . ?
O9 Tb1 O6 106.44(13) . . ?
O12 Tb1 O6 140.06(12) . . ?
O11 Tb1 O6 147.77(13) . . ?
O8 Tb1 O6 75.30(13) . . ?
C28 O5 Tb1 130.5(3) . . ?
C30 O6 Tb1 132.0(4) . . ?
C43 O7 Tb1 130.4(4) . . ?
C45 O8 Tb1 132.1(3) . . ?
C58 O9 Tb1 133.5(3) . . ?
C60 O10 Tb1 129.5(4) . . ?
C73 O11 Tb1 135.4(4) . . ?
C75 O12 Tb1 136.1(3) . . ?
C27 C22 C23 119.8(8) . . ?
C27 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.8(8) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 120.2(8) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.8(8) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 120.5(8) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C26 118.8(6) . . ?
C22 C27 C28 118.6(6) . . ?
C26 C27 C28 122.6(6) . . ?
O5 C28 C29 124.8(5) . . ?
O5 C28 C27 116.7(5) . . ?
C29 C28 C27 118.5(5) . . ?
C30 C29 C28 123.5(5) . . ?
C30 C29 H29 118.2 . . ?
C28 C29 H29 118.2 . . ?
O6 C30 C29 124.7(5) . . ?
O6 C30 C31 117.5(5) . . ?
C29 C30 C31 117.8(5) . . ?
C32 C31 C36 117.0(6) . . ?
C32 C31 C30 122.6(5) . . ?
C36 C31 C30 120.4(5) . . ?
C33 C32 C31 121.2(6) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 121.0(7) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 118.6(6) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
C36 C35 C34 121.2(6) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C31 120.9(6) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C38 C37 C42 120.7(6) . . ?
C38 C37 H37 119.7 . . ?
C42 C37 H37 119.7 . . ?
C39 C38 C37 119.9(6) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 120.5(6) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C41 119.9(6) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C40 C41 C42 120.1(6) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C37 C42 C41 119.0(5) . . ?
C37 C42 C43 118.0(5) . . ?
C41 C42 C43 122.7(5) . . ?
O7 C43 C44 123.7(5) . . ?
O7 C43 C42 115.6(5) . . ?
C44 C43 C42 120.7(5) . . ?
C43 C44 C45 122.4(5) . . ?
C43 C44 H44 118.8 . . ?
C45 C44 H44 118.8 . . ?
O8 C45 C44 125.8(5) . . ?
O8 C45 C46 117.0(5) . . ?
C44 C45 C46 117.1(5) . . ?
C47 C46 C51 119.0(6) . . ?
C47 C46 C45 123.6(6) . . ?
C51 C46 C45 117.3(5) . . ?
C48 C47 C46 120.1(7) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C49 C48 C47 120.7(6) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C50 C49 C48 119.9(6) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C49 C50 C51 120.5(7) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C46 C51 C50 119.8(6) . . ?
C46 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C57 C52 C53 119.0(7) . . ?
C57 C52 H52 120.5 . . ?
C53 C52 H52 120.5 . . ?
C54 C53 C52 120.2(7) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 120.8(6) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
C54 C55 C56 120.5(7) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C57 119.2(7) . . ?
C55 C56 H56 120.4 . . ?
C57 C56 H56 120.4 . . ?
C52 C57 C56 120.3(5) . . ?
C52 C57 C58 117.5(5) . . ?
C56 C57 C58 122.1(5) . . ?
O9 C58 C59 125.1(4) . . ?
O9 C58 C57 115.8(5) . . ?
C59 C58 C57 119.1(5) . . ?
C60 C59 C58 122.0(5) . . ?
C60 C59 H59 119.0 . . ?
C58 C59 H59 119.0 . . ?
O10 C60 C59 125.0(5) . . ?
O10 C60 C61 115.1(5) . . ?
C59 C60 C61 119.8(5) . . ?
C66 C61 C62 118.4(5) . . ?
C66 C61 C60 117.6(5) . . ?
C62 C61 C60 123.9(5) . . ?
C63 C62 C61 121.0(5) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C64 C63 C62 120.9(6) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C63 C64 C65 118.9(6) . . ?
C63 C64 H64 120.6 . . ?
C65 C64 H64 120.6 . . ?
C66 C65 C64 120.0(5) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C61 120.8(6) . . ?
C65 C66 H66 119.6 . . ?
C61 C66 H66 119.6 . . ?
C72 C67 C68 121.2(8) . . ?
C72 C67 H67 119.4 . . ?
C68 C67 H67 119.4 . . ?
C69 C68 C67 119.6(8) . . ?
C69 C68 H68 120.2 . . ?
C67 C68 H68 120.2 . . ?
C68 C69 C70 119.9(8) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 C71 120.6(9) . . ?
C69 C70 H70 119.7 . . ?
C71 C70 H70 119.7 . . ?
C72 C71 C70 119.9(8) . . ?
C72 C71 H71 120.1 . . ?
C70 C71 H71 120.1 . . ?
C67 C72 C71 118.7(6) . . ?
C67 C72 C73 118.8(6) . . ?
C71 C72 C73 122.5(6) . . ?
O11 C73 C74 125.5(6) . . ?
O11 C73 C72 116.8(5) . . ?
C74 C73 C72 117.7(6) . . ?
C75 C74 C73 122.9(6) . . ?
C75 C74 H74 118.6 . . ?
C73 C74 H74 118.6 . . ?
O12 C75 C74 125.5(5) . . ?
O12 C75 C76 115.0(5) . . ?
C74 C75 C76 119.6(5) . . ?
C81 C76 C77 119.6(5) . . ?
C81 C76 C75 118.9(5) . . ?
C77 C76 C75 121.5(5) . . ?
C76 C77 C78 120.0(6) . . ?
C76 C77 H77 120.0 . . ?
C78 C77 H77 120.0 . . ?
C79 C78 C77 119.9(6) . . ?
C79 C78 H78 120.0 . . ?
C77 C78 H78 120.0 . . ?
C80 C79 C78 119.6(6) . . ?
C80 C79 H79 120.2 . . ?
C78 C79 H79 120.2 . . ?
C79 C80 C81 121.4(6) . . ?
C79 C80 H80 119.3 . . ?
C81 C80 H80 119.3 . . ?
C76 C81 C80 119.5(6) . . ?
C76 C81 H81 120.3 . . ?
C80 C81 H81 120.3 . . ?
C84 O15 H15 109.5 . . ?
O15 C84 H84A 109.5 . . ?
O15 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
O15 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C85 O16 H16A 109.5 . . ?
O16 C85 H85A 109.5 . . ?
O16 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
O16 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C86 O17 H17 109.5 . . ?
O17 C86 H86A 109.5 . . ?
O17 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
O17 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 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
Ni1 O4 N4 C19 -86.5(4) 3_765 . . . ?
Ni1 O4 N4 Cu1 95.8(3) 3_765 . . . ?
O1 N1 C1 C2 -178.8(5) . . . . ?
Cu1 N1 C1 C2 6.5(9) . . . . ?
N1 C1 C2 C3 173.4(6) . . . . ?
N1 C1 C2 C7 -1.5(10) . . . . ?
C7 C2 C3 C4 0.9(10) . . . . ?
C1 C2 C3 C4 -174.2(6) . . . . ?
C2 C3 C4 C5 0.6(10) . . . . ?
C2 C3 C4 C20 180.0(6) . . . . ?
C3 C4 C5 C6 -2.0(9) . . . . ?
C20 C4 C5 C6 178.7(6) . . . . ?
C4 C5 C6 C7 1.9(9) . . . . ?
C4 C5 C6 C8 -178.9(6) . . . . ?
Cu1 O2 C7 C6 -171.3(4) . . . . ?
Ni1 O2 C7 C6 -4.7(7) . . . . ?
Cu1 O2 C7 C2 8.5(7) . . . . ?
Ni1 O2 C7 C2 175.1(4) . . . . ?
C5 C6 C7 O2 179.5(5) . . . . ?
C8 C6 C7 O2 0.3(8) . . . . ?
C5 C6 C7 C2 -0.4(8) . . . . ?
C8 C6 C7 C2 -179.5(5) . . . . ?
C3 C2 C7 O2 179.2(5) . . . . ?
C1 C2 C7 O2 -6.2(9) . . . . ?
C3 C2 C7 C6 -1.0(8) . . . . ?
C1 C2 C7 C6 173.7(5) . . . . ?
C9 N2 C8 C6 -177.1(6) . . . . ?
Ni1 N2 C8 C6 3.1(9) . . . . ?
C5 C6 C8 N2 -178.8(6) . . . . ?
C7 C6 C8 N2 0.4(9) . . . . ?
C8 N2 C9 C10 -144.1(7) . . . . ?
Ni1 N2 C9 C10 35.6(8) . . . . ?
N2 C9 C10 C11 -76.2(8) . . . . ?
C12 N3 C11 C10 160.3(7) . . . . ?
Ni1 N3 C11 C10 -23.7(9) . . . . ?
C9 C10 C11 N3 68.3(9) . . . . ?
C11 N3 C12 C13 -177.7(7) . . . . ?
Ni1 N3 C12 C13 6.4(10) . . . . ?
N3 C12 C13 C14 176.3(7) . . . . ?
N3 C12 C13 C18 2.1(11) . . . . ?
C18 C13 C14 C15 1.3(10) . . . . ?
C12 C13 C14 C15 -173.3(7) . . . . ?
C13 C14 C15 C16 1.2(11) . . . . ?
C13 C14 C15 C21 178.8(8) . . . . ?
C14 C15 C16 C17 -2.3(11) . . . . ?
C21 C15 C16 C17 -179.8(7) . . . . ?
C15 C16 C17 C18 0.8(9) . . . . ?
C15 C16 C17 C19 172.3(6) . . . . ?
Cu1 O3 C18 C17 10.6(7) . . . . ?
Ni1 O3 C18 C17 -176.7(4) . . . . ?
Cu1 O3 C18 C13 -172.7(4) . . . . ?
Ni1 O3 C18 C13 0.0(7) . . . . ?
C16 C17 C18 O3 178.5(5) . . . . ?
C19 C17 C18 O3 7.7(8) . . . . ?
C16 C17 C18 C13 1.7(8) . . . . ?
C19 C17 C18 C13 -169.2(5) . . . . ?
C14 C13 C18 O3 -179.5(6) . . . . ?
C12 C13 C18 O3 -5.5(9) . . . . ?
C14 C13 C18 C17 -2.7(8) . . . . ?
C12 C13 C18 C17 171.3(6) . . . . ?
O4 N4 C19 C17 170.9(4) . . . . ?
Cu1 N4 C19 C17 -11.5(7) . . . . ?
C16 C17 C19 N4 -178.3(5) . . . . ?
C18 C17 C19 N4 -7.1(8) . . . . ?
C27 C22 C23 C24 0.8(11) . . . . ?
C22 C23 C24 C25 2.4(13) . . . . ?
C23 C24 C25 C26 -2.8(13) . . . . ?
C24 C25 C26 C27 0.0(13) . . . . ?
C23 C22 C27 C26 -3.6(9) . . . . ?
C23 C22 C27 C28 174.6(6) . . . . ?
C25 C26 C27 C22 3.2(10) . . . . ?
C25 C26 C27 C28 -174.9(7) . . . . ?
Tb1 O5 C28 C29 37.9(8) . . . . ?
Tb1 O5 C28 C27 -140.9(4) . . . . ?
C22 C27 C28 O5 22.9(8) . . . . ?
C26 C27 C28 O5 -158.9(6) . . . . ?
C22 C27 C28 C29 -156.0(6) . . . . ?
C26 C27 C28 C29 22.1(8) . . . . ?
O5 C28 C29 C30 -4.6(9) . . . . ?
C27 C28 C29 C30 174.3(5) . . . . ?
Tb1 O6 C30 C29 -15.2(8) . . . . ?
Tb1 O6 C30 C31 163.6(4) . . . . ?
C28 C29 C30 O6 -6.6(9) . . . . ?
C28 C29 C30 C31 174.7(5) . . . . ?
O6 C30 C31 C32 150.8(6) . . . . ?
C29 C30 C31 C32 -30.3(8) . . . . ?
O6 C30 C31 C36 -28.9(8) . . . . ?
C29 C30 C31 C36 150.0(6) . . . . ?
C36 C31 C32 C33 -1.3(9) . . . . ?
C30 C31 C32 C33 179.0(6) . . . . ?
C31 C32 C33 C34 1.4(11) . . . . ?
C32 C33 C34 C35 -0.5(11) . . . . ?
C33 C34 C35 C36 -0.3(10) . . . . ?
C34 C35 C36 C31 0.4(10) . . . . ?
C32 C31 C36 C35 0.4(9) . . . . ?
C30 C31 C36 C35 -179.8(6) . . . . ?
C42 C37 C38 C39 -0.9(11) . . . . ?
C37 C38 C39 C40 1.0(11) . . . . ?
C38 C39 C40 C41 -1.3(11) . . . . ?
C39 C40 C41 C42 1.3(10) . . . . ?
C38 C37 C42 C41 0.9(9) . . . . ?
C38 C37 C42 C43 -172.5(6) . . . . ?
C40 C41 C42 C37 -1.2(9) . . . . ?
C40 C41 C42 C43 172.0(6) . . . . ?
Tb1 O7 C43 C44 -44.5(8) . . . . ?
Tb1 O7 C43 C42 135.8(4) . . . . ?
C37 C42 C43 O7 16.7(8) . . . . ?
C41 C42 C43 O7 -156.5(6) . . . . ?
C37 C42 C43 C44 -163.0(6) . . . . ?
C41 C42 C43 C44 23.9(9) . . . . ?
O7 C43 C44 C45 14.1(10) . . . . ?
C42 C43 C44 C45 -166.3(6) . . . . ?
Tb1 O8 C45 C44 17.9(10) . . . . ?
Tb1 O8 C45 C46 -158.7(4) . . . . ?
C43 C44 C45 O8 -1.2(11) . . . . ?
C43 C44 C45 C46 175.5(6) . . . . ?
O8 C45 C46 C47 -142.0(6) . . . . ?
C44 C45 C46 C47 41.0(9) . . . . ?
O8 C45 C46 C51 41.8(8) . . . . ?
C44 C45 C46 C51 -135.2(6) . . . . ?
C51 C46 C47 C48 1.2(9) . . . . ?
C45 C46 C47 C48 -174.9(6) . . . . ?
C46 C47 C48 C49 -0.1(10) . . . . ?
C47 C48 C49 C50 0.3(11) . . . . ?
C48 C49 C50 C51 -1.5(11) . . . . ?
C47 C46 C51 C50 -2.4(9) . . . . ?
C45 C46 C51 C50 173.9(6) . . . . ?
C49 C50 C51 C46 2.6(11) . . . . ?
C57 C52 C53 C54 1.6(10) . . . . ?
C52 C53 C54 C55 -0.4(11) . . . . ?
C53 C54 C55 C56 -0.3(11) . . . . ?
C54 C55 C56 C57 -0.1(9) . . . . ?
C53 C52 C57 C56 -2.1(9) . . . . ?
C53 C52 C57 C58 174.2(5) . . . . ?
C55 C56 C57 C52 1.4(9) . . . . ?
C55 C56 C57 C58 -174.8(5) . . . . ?
Tb1 O9 C58 C59 -12.2(8) . . . . ?
Tb1 O9 C58 C57 168.0(3) . . . . ?
C52 C57 C58 O9 -23.0(7) . . . . ?
C56 C57 C58 O9 153.2(5) . . . . ?
C52 C57 C58 C59 157.2(5) . . . . ?
C56 C57 C58 C59 -26.5(8) . . . . ?
O9 C58 C59 C60 -9.8(9) . . . . ?
C57 C58 C59 C60 169.9(5) . . . . ?
Tb1 O10 C60 C59 38.5(8) . . . . ?
Tb1 O10 C60 C61 -139.9(4) . . . . ?
C58 C59 C60 O10 -3.8(9) . . . . ?
C58 C59 C60 C61 174.6(5) . . . . ?
O10 C60 C61 C66 28.5(7) . . . . ?
C59 C60 C61 C66 -150.0(5) . . . . ?
O10 C60 C61 C62 -154.4(5) . . . . ?
C59 C60 C61 C62 27.1(8) . . . . ?
C66 C61 C62 C63 -1.6(8) . . . . ?
C60 C61 C62 C63 -178.7(5) . . . . ?
C61 C62 C63 C64 2.7(9) . . . . ?
C62 C63 C64 C65 -2.5(9) . . . . ?
C63 C64 C65 C66 1.2(10) . . . . ?
C64 C65 C66 C61 -0.2(9) . . . . ?
C62 C61 C66 C65 0.4(9) . . . . ?
C60 C61 C66 C65 177.6(5) . . . . ?
C72 C67 C68 C69 -3.5(12) . . . . ?
C67 C68 C69 C70 1.7(13) . . . . ?
C68 C69 C70 C71 1.0(13) . . . . ?
C69 C70 C71 C72 -2.0(13) . . . . ?
C68 C67 C72 C71 2.4(10) . . . . ?
C68 C67 C72 C73 -175.6(6) . . . . ?
C70 C71 C72 C67 0.3(11) . . . . ?
C70 C71 C72 C73 178.3(7) . . . . ?
Tb1 O11 C73 C74 15.9(9) . . . . ?
Tb1 O11 C73 C72 -165.3(4) . . . . ?
C67 C72 C73 O11 -38.7(8) . . . . ?
C71 C72 C73 O11 143.3(6) . . . . ?
C67 C72 C73 C74 140.2(6) . . . . ?
C71 C72 C73 C74 -37.8(9) . . . . ?
O11 C73 C74 C75 2.2(9) . . . . ?
C72 C73 C74 C75 -176.6(5) . . . . ?
Tb1 O12 C75 C74 -6.4(8) . . . . ?
Tb1 O12 C75 C76 172.0(3) . . . . ?
C73 C74 C75 O12 -6.8(9) . . . . ?
C73 C74 C75 C76 174.8(5) . . . . ?
O12 C75 C76 C81 -36.1(7) . . . . ?
C74 C75 C76 C81 142.5(6) . . . . ?
O12 C75 C76 C77 142.4(5) . . . . ?
C74 C75 C76 C77 -39.0(8) . . . . ?
C81 C76 C77 C78 0.4(9) . . . . ?
C75 C76 C77 C78 -178.1(5) . . . . ?
C76 C77 C78 C79 -0.4(10) . . . . ?
C77 C78 C79 C80 -0.4(10) . . . . ?
C78 C79 C80 C81 1.3(10) . . . . ?
C77 C76 C81 C80 0.5(9) . . . . ?
C75 C76 C81 C80 179.0(5) . . . . ?
C79 C80 C81 C76 -1.3(9) . . . . ?

_refine_diff_density_max         2.337
_refine_diff_density_min         -1.969
_refine_diff_density_rms         0.109

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1551447'
_audit_update_record             
;
2017-08-18 deposited with the CCDC.
2017-08-22 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_1                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)  23 Note  
RESPONSE: 23 reflections at very low angles were shaded or
partly shaded by the beam stopper and therefore excluded from
the refinement. Intensities were zero or way too low compared
to calculated intensities. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C170 H166 Cu2 Gd2 N8 Ni2 O34'
_chemical_formula_weight         3424.10

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.2908(17)
_cell_length_b                   22.264(2)
_cell_length_c                   21.455(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.966(7)
_cell_angle_gamma                90
_cell_volume                     8015.2(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7182
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      25.30

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'yellow brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_F_000             3512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.383
_shelx_estimated_absorpt_T_min   0.819
_shelx_estimated_absorpt_T_max   0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5519
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34533
_diffrn_reflns_av_unetI/netI     0.0997
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.914
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             13632
_reflns_number_gt                8007
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0959P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13632
_refine_ls_number_parameters     988
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.0699
_refine_ls_wR_factor_ref         0.2161
_refine_ls_wR_factor_gt          0.1857
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_restrained_S_all      1.257
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.56854(7) 0.49044(5) 0.07376(5) 0.0390(3) Uani 1 1 d . . . . .
Ni1 Ni 0.42189(7) 0.51203(6) 0.12122(6) 0.0378(3) Uani 1 1 d . . . . .
O1 O 0.6878(4) 0.4148(3) 0.0418(3) 0.0535(19) Uani 1 1 d . . . . .
H1 H 0.6790 0.4407 0.0139 0.080 Uiso 1 1 d R U . . .
O2 O 0.5030(4) 0.4457(3) 0.1183(3) 0.0398(15) Uani 1 1 d . . . . .
O3 O 0.4957(4) 0.5564(3) 0.0791(3) 0.0403(16) Uani 1 1 d . . . . .
O4 O 0.6509(4) 0.5096(3) -0.0244(3) 0.0397(15) Uani 1 1 d . . . . .
O13 O 0.5085(4) 0.5325(4) 0.2139(3) 0.063(2) Uani 1 1 d . . . . .
H13 H 0.5523 0.5242 0.2045 0.094 Uiso 1 1 d R U . . .
O15 O 0.6538(4) 0.5207(4) 0.1887(4) 0.067(2) Uani 1 1 d . . . . .
H15 H 0.6832 0.5495 0.1883 0.100 Uiso 1 1 d R U . . .
N1 N 0.6300(4) 0.4163(4) 0.0742(4) 0.0369(18) Uani 1 1 d . . . . .
N2 N 0.3641(5) 0.4540(4) 0.1645(4) 0.045(2) Uani 1 1 d . . . . .
N3 N 0.3605(5) 0.5877(4) 0.1252(4) 0.044(2) Uani 1 1 d . . . . .
N4 N 0.6090(4) 0.5398(3) 0.0148(4) 0.0391(19) Uani 1 1 d . . . . .
C1 C 0.6287(6) 0.3666(5) 0.1065(5) 0.046(3) Uani 1 1 d . . . . .
H1A H 0.6667 0.3378 0.1036 0.055 Uiso 1 1 calc R U . . .
C2 C 0.5765(6) 0.3519(5) 0.1449(5) 0.042(2) Uani 1 1 d . . . . .
C3 C 0.5877(6) 0.2972(5) 0.1796(5) 0.049(3) Uani 1 1 d . . . . .
H3 H 0.6316 0.2740 0.1773 0.059 Uiso 1 1 calc R U . . .
C4 C 0.5398(7) 0.2760(5) 0.2156(5) 0.055(3) Uani 1 1 d . . . . .
C5 C 0.4752(6) 0.3140(4) 0.2143(5) 0.046(3) Uani 1 1 d . . . . .
H5 H 0.4387 0.3017 0.2372 0.055 Uiso 1 1 calc R U . . .
C6 C 0.4604(6) 0.3684(4) 0.1819(5) 0.043(2) Uani 1 1 d . . . . .
C7 C 0.5128(6) 0.3907(4) 0.1481(4) 0.037(2) Uani 1 1 d . . . . .
C8 C 0.3891(6) 0.4006(5) 0.1859(5) 0.047(3) Uani 1 1 d . . . . .
H8 H 0.3558 0.3802 0.2069 0.056 Uiso 1 1 calc R U . . .
C9 C 0.2894(6) 0.4731(5) 0.1727(6) 0.054(3) Uani 1 1 d . . . . .
H9A H 0.2708 0.4453 0.2007 0.064 Uiso 1 1 calc R U . . .
H9B H 0.2509 0.4734 0.1315 0.064 Uiso 1 1 calc R U . . .
C10 C 0.2958(6) 0.5337(5) 0.2007(5) 0.052(3) Uani 1 1 d . . . . .
H10A H 0.3462 0.5366 0.2325 0.063 Uiso 1 1 calc R U . . .
H10B H 0.2538 0.5386 0.2231 0.063 Uiso 1 1 calc R U . . .
C11 C 0.2905(7) 0.5885(5) 0.1509(6) 0.055(3) Uani 1 1 d . . . . .
H11A H 0.2429 0.5845 0.1163 0.066 Uiso 1 1 calc R U . . .
H11B H 0.2876 0.6264 0.1726 0.066 Uiso 1 1 calc R U . . .
C12 C 0.3791(6) 0.6423(5) 0.1069(5) 0.045(2) Uani 1 1 d . . . . .
H12 H 0.3486 0.6741 0.1159 0.053 Uiso 1 1 calc R U . . .
C13 C 0.4390(5) 0.6572(4) 0.0758(5) 0.039(2) Uani 1 1 d . . . . .
C14 C 0.4388(6) 0.7176(5) 0.0555(5) 0.045(3) Uani 1 1 d . . . . .
H14 H 0.4021 0.7436 0.0665 0.054 Uiso 1 1 calc R U . . .
C15 C 0.4895(6) 0.7408(5) 0.0203(5) 0.046(3) Uani 1 1 d . . . . .
C16 C 0.5404(6) 0.6998(5) 0.0070(5) 0.046(3) Uani 1 1 d . . . . .
H16 H 0.5746 0.7124 -0.0178 0.055 Uiso 1 1 calc R U . . .
C17 C 0.5466(6) 0.6386(5) 0.0276(4) 0.040(2) Uani 1 1 d . . . . .
C18 C 0.4948(5) 0.6155(4) 0.0630(4) 0.037(2) Uani 1 1 d . . . . .
C19 C 0.5986(5) 0.5976(5) 0.0036(4) 0.038(2) Uani 1 1 d . . . . .
H19 H 0.6280 0.6145 -0.0230 0.045 Uiso 1 1 calc R U . . .
C20 C 0.5589(8) 0.2193(6) 0.2579(6) 0.077(4) Uani 1 1 d . . . . .
H20A H 0.6002 0.1967 0.2456 0.115 Uiso 1 1 calc R U . . .
H20B H 0.5119 0.1949 0.2522 0.115 Uiso 1 1 calc R U . . .
H20C H 0.5765 0.2309 0.3021 0.115 Uiso 1 1 calc R U . . .
C21 C 0.4818(8) 0.8057(5) -0.0022(6) 0.072(4) Uani 1 1 d . . . . .
H21A H 0.5329 0.8249 0.0099 0.108 Uiso 1 1 calc R U . . .
H21B H 0.4449 0.8263 0.0174 0.108 Uiso 1 1 calc R U . . .
H21C H 0.4625 0.8069 -0.0480 0.108 Uiso 1 1 calc R U . . .
C82 C 0.5133(9) 0.5799(6) 0.2549(7) 0.095(5) Uani 1 1 d . . . . .
H82A H 0.5101 0.6168 0.2313 0.143 Uiso 1 1 calc R U . . .
H82B H 0.5631 0.5782 0.2866 0.143 Uiso 1 1 calc R U . . .
H82C H 0.4701 0.5779 0.2758 0.143 Uiso 1 1 calc R U . . .
C84 C 0.6972(8) 0.4745(6) 0.2385(6) 0.081(4) Uani 1 1 d . . . . .
H84A H 0.7393 0.4560 0.2233 0.122 Uiso 1 1 calc R U . . .
H84B H 0.6601 0.4444 0.2447 0.122 Uiso 1 1 calc R U . . .
H84C H 0.7192 0.4945 0.2785 0.122 Uiso 1 1 calc R U . . .
Gd1 Gd 0.19831(3) 0.32598(2) 0.30041(2) 0.03410(16) Uani 1 1 d . . . . .
O5 O 0.2372(4) 0.3215(3) 0.2028(3) 0.0402(15) Uani 1 1 d . . . . .
O6 O 0.1003(4) 0.3780(3) 0.2135(3) 0.0411(16) Uani 1 1 d . . . . .
O7 O 0.1409(4) 0.2359(3) 0.2517(3) 0.0435(16) Uani 1 1 d . . . . .
O8 O 0.0718(4) 0.3135(3) 0.3214(3) 0.0443(17) Uani 1 1 d . . . . .
O9 O 0.2994(4) 0.2508(3) 0.3261(3) 0.0490(18) Uani 1 1 d . . . . .
O10 O 0.2327(4) 0.3059(3) 0.4141(3) 0.0455(17) Uani 1 1 d . . . . .
O11 O 0.3167(4) 0.3834(3) 0.3217(3) 0.0466(17) Uani 1 1 d . . . . .
O12 O 0.1829(4) 0.4210(3) 0.3475(3) 0.0410(16) Uani 1 1 d . . . . .
C22 C 0.2954(7) 0.2416(5) 0.1291(6) 0.054(3) Uani 1 1 d . . . . .
H22 H 0.3116 0.2396 0.1737 0.065 Uiso 1 1 calc R U . . .
C23 C 0.3307(8) 0.2048(6) 0.0895(8) 0.076(4) Uani 1 1 d . . . . .
H23 H 0.3709 0.1781 0.1083 0.091 Uiso 1 1 calc R U . . .
C24 C 0.3059(9) 0.2083(7) 0.0238(8) 0.082(4) Uani 1 1 d . . . . .
H24 H 0.3282 0.1823 -0.0010 0.098 Uiso 1 1 calc R U . . .
C25 C 0.2470(9) 0.2505(7) -0.0079(7) 0.084(4) Uani 1 1 d . . . . .
H25 H 0.2323 0.2536 -0.0524 0.101 Uiso 1 1 calc R U . . .
C26 C 0.2131(8) 0.2864(6) 0.0305(6) 0.071(4) Uani 1 1 d . . . . .
H26 H 0.1748 0.3147 0.0120 0.085 Uiso 1 1 calc R U . . .
C27 C 0.2368(7) 0.2802(5) 0.0990(6) 0.057(3) Uani 1 1 d . . . . .
C28 C 0.1974(7) 0.3174(4) 0.1434(5) 0.047(3) Uani 1 1 d . . . . .
C29 C 0.1215(6) 0.3396(5) 0.1157(4) 0.045(3) Uani 1 1 d . . . . .
H29 H 0.0995 0.3327 0.0723 0.054 Uiso 1 1 calc R U . . .
C30 C 0.0781(6) 0.3712(4) 0.1505(5) 0.040(2) Uani 1 1 d . . . . .
C31 C 0.0006(6) 0.3993(4) 0.1146(4) 0.039(2) Uani 1 1 d . . . . .
C32 C -0.0120(6) 0.4243(5) 0.0525(5) 0.051(3) Uani 1 1 d . . . . .
H32 H 0.0295 0.4223 0.0319 0.062 Uiso 1 1 calc R U . . .
C33 C -0.0826(6) 0.4519(5) 0.0200(5) 0.055(3) Uani 1 1 d . . . . .
H33 H -0.0881 0.4675 -0.0211 0.066 Uiso 1 1 calc R U . . .
C34 C -0.1419(7) 0.4553(5) 0.0492(5) 0.059(3) Uani 1 1 d . . . . .
H34 H -0.1896 0.4742 0.0298 0.071 Uiso 1 1 calc R U . . .
C35 C -0.1299(7) 0.4290(5) 0.1116(5) 0.057(3) Uani 1 1 d . . . . .
H35 H -0.1716 0.4305 0.1320 0.069 Uiso 1 1 calc R U . . .
C36 C -0.0599(6) 0.4014(5) 0.1431(5) 0.045(2) Uani 1 1 d . . . . .
H36 H -0.0550 0.3846 0.1836 0.054 Uiso 1 1 calc R U . . .
C37 C 0.1282(6) 0.1644(5) 0.1455(6) 0.055(3) Uani 1 1 d . . . . .
H37 H 0.1760 0.1656 0.1768 0.066 Uiso 1 1 calc R U . . .
C38 C 0.1246(7) 0.1375(5) 0.0855(6) 0.064(3) Uani 1 1 d . . . . .
H38 H 0.1712 0.1215 0.0780 0.077 Uiso 1 1 calc R U . . .
C39 C 0.0568(8) 0.1335(6) 0.0380(6) 0.069(4) Uani 1 1 d . . . . .
H39 H 0.0573 0.1152 -0.0009 0.083 Uiso 1 1 calc R U . . .
C40 C -0.0121(8) 0.1570(6) 0.0483(5) 0.069(4) Uani 1 1 d . . . . .
H40 H -0.0595 0.1548 0.0167 0.083 Uiso 1 1 calc R U . . .
C41 C -0.0095(7) 0.1837(5) 0.1063(5) 0.056(3) Uani 1 1 d . . . . .
H41 H -0.0562 0.1999 0.1134 0.067 Uiso 1 1 calc R U . . .
C42 C 0.0626(6) 0.1879(4) 0.1567(5) 0.041(2) Uani 1 1 d . . . . .
C43 C 0.0696(6) 0.2243(4) 0.2185(4) 0.038(2) Uani 1 1 d . . . . .
C44 C 0.0058(6) 0.2429(4) 0.2385(4) 0.043(2) Uani 1 1 d . . . . .
H44 H -0.0441 0.2287 0.2170 0.051 Uiso 1 1 calc R U . . .
C45 C 0.0105(6) 0.2835(4) 0.2910(4) 0.037(2) Uani 1 1 d . . . . .
C46 C -0.0647(6) 0.2967(5) 0.3088(4) 0.038(2) Uani 1 1 d . . . . .
C47 C -0.1158(6) 0.2488(5) 0.3129(4) 0.051(3) Uani 1 1 d . . . . .
H47 H -0.1014 0.2093 0.3074 0.061 Uiso 1 1 calc R U . . .
C48 C -0.1882(7) 0.2627(7) 0.3254(5) 0.064(4) Uani 1 1 d . . . . .
H48 H -0.2237 0.2322 0.3286 0.077 Uiso 1 1 calc R U . . .
C49 C -0.2083(7) 0.3216(6) 0.3330(5) 0.063(3) Uani 1 1 d . . . . .
H49 H -0.2575 0.3299 0.3416 0.075 Uiso 1 1 calc R U . . .
C50 C -0.1579(7) 0.3691(6) 0.3285(5) 0.063(3) Uani 1 1 d . . . . .
H50 H -0.1733 0.4086 0.3324 0.076 Uiso 1 1 calc R U . . .
C51 C -0.0853(6) 0.3557(5) 0.3182(4) 0.045(3) Uani 1 1 d . . . . .
H51 H -0.0491 0.3864 0.3175 0.054 Uiso 1 1 calc R U . . .
C52 C 0.3755(6) 0.1447(5) 0.3064(6) 0.053(3) Uani 1 1 d . . . . .
H52 H 0.3308 0.1552 0.2745 0.064 Uiso 1 1 calc R U . . .
C53 C 0.4244(8) 0.0957(6) 0.2974(7) 0.074(4) Uani 1 1 d . . . . .
H53 H 0.4097 0.0724 0.2605 0.088 Uiso 1 1 calc R U . . .
C54 C 0.4932(7) 0.0823(5) 0.3428(5) 0.056(3) Uani 1 1 d . . . . .
H54 H 0.5250 0.0505 0.3359 0.067 Uiso 1 1 calc R U . . .
C55 C 0.5156(8) 0.1159(6) 0.3987(6) 0.073(4) Uani 1 1 d . . . . .
H55 H 0.5629 0.1067 0.4284 0.087 Uiso 1 1 calc R U . . .
C56 C 0.4682(7) 0.1638(5) 0.4114(5) 0.059(3) Uani 1 1 d . . . . .
H56 H 0.4834 0.1861 0.4490 0.071 Uiso 1 1 calc R U . . .
C57 C 0.3961(6) 0.1770(5) 0.3648(5) 0.045(2) Uani 1 1 d . . . . .
C58 C 0.3402(5) 0.2240(4) 0.3759(4) 0.032(2) Uani 1 1 d . . . . .
C59 C 0.3346(6) 0.2346(5) 0.4409(5) 0.049(3) Uani 1 1 d . . . . .
H59 H 0.3683 0.2135 0.4741 0.059 Uiso 1 1 calc R U . . .
C60 C 0.2814(5) 0.2746(4) 0.4555(4) 0.033(2) Uani 1 1 d . . . . .
C61 C 0.2802(5) 0.2819(5) 0.5264(4) 0.043(3) Uani 1 1 d . . . . .
C62 C 0.2972(6) 0.2351(5) 0.5725(5) 0.047(3) Uani 1 1 d . . . . .
H62 H 0.3107 0.1971 0.5604 0.056 Uiso 1 1 calc R U . . .
C63 C 0.2939(6) 0.2455(5) 0.6367(5) 0.053(3) Uani 1 1 d . . . . .
H63 H 0.3038 0.2146 0.6667 0.063 Uiso 1 1 calc R U . . .
C64 C 0.2757(6) 0.3023(6) 0.6543(5) 0.058(3) Uani 1 1 d . . . . .
H64 H 0.2753 0.3100 0.6968 0.069 Uiso 1 1 calc R U . . .
C65 C 0.2577(7) 0.3484(6) 0.6087(5) 0.067(4) Uani 1 1 d . . . . .
H65 H 0.2439 0.3861 0.6211 0.081 Uiso 1 1 calc R U . . .
C66 C 0.2603(6) 0.3388(5) 0.5455(5) 0.050(3) Uani 1 1 d . . . . .
H66 H 0.2489 0.3700 0.5159 0.061 Uiso 1 1 calc R U . . .
C67 C 0.4801(7) 0.3865(6) 0.3560(5) 0.061(3) Uani 1 1 d . . . . .
H67 H 0.4559 0.3506 0.3400 0.073 Uiso 1 1 calc R U . . .
C68 C 0.5593(7) 0.3957(8) 0.3614(6) 0.085(5) Uani 1 1 d . . . . .
H68 H 0.5899 0.3656 0.3493 0.102 Uiso 1 1 calc R U . . .
C69 C 0.5947(7) 0.4499(8) 0.3848(6) 0.078(4) Uani 1 1 d . . . . .
H69 H 0.6482 0.4558 0.3858 0.093 Uiso 1 1 calc R U . . .
C70 C 0.5548(7) 0.4938(7) 0.4059(6) 0.074(4) Uani 1 1 d . . . . .
H70 H 0.5807 0.5285 0.4239 0.089 Uiso 1 1 calc R U . . .
C71 C 0.4734(6) 0.4861(6) 0.4004(5) 0.061(3) Uani 1 1 d . . . . .
H71 H 0.4437 0.5164 0.4133 0.074 Uiso 1 1 calc R U . . .
C72 C 0.4367(6) 0.4324(5) 0.3752(4) 0.046(3) Uani 1 1 d . . . . .
C73 C 0.3503(6) 0.4224(5) 0.3664(4) 0.040(2) Uani 1 1 d . . . . .
C74 C 0.3104(6) 0.4531(5) 0.4052(5) 0.044(2) Uani 1 1 d . . . . .
H74 H 0.3389 0.4765 0.4388 0.053 Uiso 1 1 calc R U . . .
C75 C 0.2292(6) 0.4492(4) 0.3944(4) 0.039(2) Uani 1 1 d . . . . .
C76 C 0.1923(6) 0.4777(4) 0.4427(4) 0.039(2) Uani 1 1 d . . . . .
C77 C 0.2235(6) 0.5280(4) 0.4828(5) 0.047(3) Uani 1 1 d . . . . .
H77 H 0.2696 0.5465 0.4773 0.056 Uiso 1 1 calc R U . . .
C78 C 0.1884(6) 0.5500(5) 0.5289(5) 0.053(3) Uani 1 1 d . . . . .
H78 H 0.2088 0.5832 0.5538 0.064 Uiso 1 1 calc R U . . .
C79 C 0.1218(7) 0.5205(5) 0.5363(6) 0.062(3) Uani 1 1 d . . . . .
H79 H 0.0965 0.5336 0.5674 0.074 Uiso 1 1 calc R U . . .
C80 C 0.0900(6) 0.4698(5) 0.4972(5) 0.051(3) Uani 1 1 d . . . . .
H80 H 0.0452 0.4499 0.5035 0.061 Uiso 1 1 calc R U . . .
C81 C 0.1257(6) 0.4511(5) 0.4510(5) 0.049(3) Uani 1 1 d . . . . .
H81 H 0.1038 0.4192 0.4245 0.058 Uiso 1 1 calc R U . . .
O14 O 0.7232(5) 0.0935(4) 0.3019(5) 0.086(3) Uani 1 1 d . . . . .
H14A H 0.6916 0.0682 0.2833 0.128 Uiso 1 1 d R U . . .
C83 C 0.7121(9) 0.1019(8) 0.3622(8) 0.108(5) Uani 1 1 d . . . . .
H83A H 0.6628 0.1227 0.3595 0.162 Uiso 1 1 calc R U . . .
H83B H 0.7554 0.1251 0.3872 0.162 Uiso 1 1 calc R U . . .
H83C H 0.7104 0.0636 0.3824 0.162 Uiso 1 1 calc R U . . .
O16 O 0.5886(5) 0.0405(4) 0.2146(5) 0.089(3) Uani 1 1 d . . . . .
H16A H 0.5904 0.0050 0.2048 0.134 Uiso 1 1 d R U . . .
C85 C 0.5547(10) 0.0748(8) 0.1581(7) 0.109(6) Uani 1 1 d . . . . .
H85A H 0.5174 0.0503 0.1284 0.164 Uiso 1 1 calc R U . . .
H85B H 0.5962 0.0877 0.1386 0.164 Uiso 1 1 calc R U . . .
H85C H 0.5277 0.1092 0.1696 0.164 Uiso 1 1 calc R U . . .
O17 O 0.0376(4) 0.4701(3) 0.2797(3) 0.0542(19) Uani 1 1 d . . . . .
H17A H 0.0640 0.4702 0.3188 0.081 Uiso 1 1 d R U . . .
H17B H 0.0476 0.4463 0.2515 0.081 Uiso 1 1 d 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
Cu1 O2 1.926(6) . ?
Cu1 N4 1.930(8) . ?
Cu1 O3 1.956(6) . ?
Cu1 N1 1.961(8) . ?
Cu1 O15 2.637(8) . ?
Cu1 Ni1 2.9906(16) . ?
Ni1 N2 1.993(8) . ?
Ni1 O3 1.995(6) . ?
Ni1 N3 2.004(8) . ?
Ni1 O2 2.049(6) . ?
Ni1 O4 2.207(6) 3_665 ?
Ni1 O13 2.228(7) . ?
O1 N1 1.349(9) . ?
O1 H1 0.8202 . ?
O2 C7 1.372(11) . ?
O3 C18 1.359(11) . ?
O4 N4 1.405(10) . ?
O4 Ni1 2.207(6) 3_665 ?
O13 C82 1.364(14) . ?
O13 H13 0.8500 . ?
O15 C84 1.540(14) . ?
O15 H15 0.8200 . ?
N1 C1 1.310(12) . ?
N2 C8 1.311(12) . ?
N2 C9 1.411(12) . ?
N3 C12 1.341(12) . ?
N3 C11 1.446(12) . ?
N4 C19 1.315(12) . ?
C1 C2 1.399(13) . ?
C1 H1A 0.9300 . ?
C2 C3 1.415(14) . ?
C2 C7 1.416(13) . ?
C3 C4 1.346(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(15) . ?
C4 C20 1.545(15) . ?
C5 C6 1.390(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.383(13) . ?
C6 C8 1.446(14) . ?
C8 H8 0.9300 . ?
C9 C10 1.470(15) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.610(14) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.401(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.413(14) . ?
C13 C18 1.412(13) . ?
C14 C15 1.389(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.345(14) . ?
C15 C21 1.519(15) . ?
C16 C17 1.427(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.406(12) . ?
C17 C19 1.459(13) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
Gd1 O5 2.351(6) . ?
Gd1 O8 2.354(6) . ?
Gd1 O11 2.363(6) . ?
Gd1 O7 2.366(6) . ?
Gd1 O9 2.386(7) . ?
Gd1 O12 2.388(6) . ?
Gd1 O10 2.408(7) . ?
Gd1 O6 2.482(6) . ?
O5 C28 1.297(12) . ?
O6 C30 1.322(11) . ?
O7 C43 1.292(11) . ?
O8 C45 1.290(11) . ?
O9 C58 1.277(10) . ?
O10 C60 1.274(10) . ?
O11 C73 1.318(11) . ?
O12 C75 1.286(10) . ?
C22 C27 1.365(16) . ?
C22 C23 1.419(16) . ?
C22 H22 0.9300 . ?
C23 C24 1.373(19) . ?
C23 H23 0.9300 . ?
C24 C25 1.43(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.375(16) . ?
C25 H25 0.9300 . ?
C26 C27 1.436(16) . ?
C26 H26 0.9300 . ?
C27 C28 1.540(14) . ?
C28 C29 1.393(15) . ?
C29 C30 1.373(13) . ?
C29 H29 0.9300 . ?
C30 C31 1.512(14) . ?
C31 C36 1.333(13) . ?
C31 C32 1.412(13) . ?
C32 C33 1.395(14) . ?
C32 H32 0.9300 . ?
C33 C34 1.327(15) . ?
C33 H33 0.9300 . ?
C34 C35 1.429(15) . ?
C34 H34 0.9300 . ?
C35 C36 1.381(14) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C42 1.324(14) . ?
C37 C38 1.408(15) . ?
C37 H37 0.9300 . ?
C38 C39 1.358(16) . ?
C38 H38 0.9300 . ?
C39 C40 1.366(17) . ?
C39 H39 0.9300 . ?
C40 C41 1.371(15) . ?
C40 H40 0.9300 . ?
C41 C42 1.443(14) . ?
C41 H41 0.9300 . ?
C42 C43 1.535(13) . ?
C43 C44 1.341(13) . ?
C44 C45 1.431(13) . ?
C44 H44 0.9300 . ?
C45 C46 1.472(13) . ?
C46 C51 1.388(14) . ?
C46 C47 1.400(14) . ?
C47 C48 1.378(15) . ?
C47 H47 0.9300 . ?
C48 C49 1.376(16) . ?
C48 H48 0.9300 . ?
C49 C50 1.389(16) . ?
C49 H49 0.9300 . ?
C50 C51 1.358(15) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C53 1.420(16) . ?
C52 C57 1.413(14) . ?
C52 H52 0.9300 . ?
C53 C54 1.376(17) . ?
C53 H53 0.9300 . ?
C54 C55 1.386(16) . ?
C54 H54 0.9300 . ?
C55 C56 1.411(15) . ?
C55 H55 0.9300 . ?
C56 C57 1.427(15) . ?
C56 H56 0.9300 . ?
C57 C58 1.484(13) . ?
C58 C59 1.441(13) . ?
C59 C60 1.371(13) . ?
C59 H59 0.9300 . ?
C60 C61 1.534(13) . ?
C61 C66 1.400(14) . ?
C61 C62 1.419(13) . ?
C62 C63 1.412(14) . ?
C62 H62 0.9300 . ?
C63 C64 1.375(15) . ?
C63 H63 0.9300 . ?
C64 C65 1.401(16) . ?
C64 H64 0.9300 . ?
C65 C66 1.383(14) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 C68 1.361(15) . ?
C67 C72 1.388(15) . ?
C67 H67 0.9300 . ?
C68 C69 1.391(19) . ?
C68 H68 0.9300 . ?
C69 C70 1.336(18) . ?
C69 H69 0.9300 . ?
C70 C71 1.394(15) . ?
C70 H70 0.9300 . ?
C71 C72 1.399(15) . ?
C71 H71 0.9300 . ?
C72 C73 1.478(13) . ?
C73 C74 1.384(13) . ?
C74 C75 1.370(13) . ?
C74 H74 0.9300 . ?
C75 C76 1.485(12) . ?
C76 C81 1.343(13) . ?
C76 C77 1.437(13) . ?
C77 C78 1.369(14) . ?
C77 H77 0.9300 . ?
C78 C79 1.369(15) . ?
C78 H78 0.9300 . ?
C79 C80 1.434(15) . ?
C79 H79 0.9300 . ?
C80 C81 1.354(13) . ?
C80 H80 0.9300 . ?
C81 H81 0.9300 . ?
O14 C83 1.366(16) . ?
O14 H14A 0.8201 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
O16 C85 1.432(17) . ?
O16 H16A 0.8201 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
O17 H17A 0.8524 . ?
O17 H17B 0.8523 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 N4 165.7(3) . . ?
O2 Cu1 O3 84.0(3) . . ?
N4 Cu1 O3 87.2(3) . . ?
O2 Cu1 N1 86.8(3) . . ?
N4 Cu1 N1 101.5(3) . . ?
O3 Cu1 N1 170.8(3) . . ?
O2 Cu1 O15 86.1(2) . . ?
N4 Cu1 O15 105.0(3) . . ?
O3 Cu1 O15 88.6(3) . . ?
N1 Cu1 O15 91.8(3) . . ?
O2 Cu1 Ni1 42.78(19) . . ?
N4 Cu1 Ni1 127.1(2) . . ?
O3 Cu1 Ni1 41.29(17) . . ?
N1 Cu1 Ni1 129.5(2) . . ?
O15 Cu1 Ni1 88.24(16) . . ?
N2 Ni1 O3 168.3(3) . . ?
N2 Ni1 N3 101.2(3) . . ?
O3 Ni1 N3 90.3(3) . . ?
N2 Ni1 O2 88.3(3) . . ?
O3 Ni1 O2 80.0(3) . . ?
N3 Ni1 O2 168.9(3) . . ?
N2 Ni1 O4 93.5(3) . 3_665 ?
O3 Ni1 O4 87.9(2) . 3_665 ?
N3 Ni1 O4 92.1(3) . 3_665 ?
O2 Ni1 O4 93.0(2) . 3_665 ?
N2 Ni1 O13 91.2(3) . . ?
O3 Ni1 O13 86.4(3) . . ?
N3 Ni1 O13 92.2(3) . . ?
O2 Ni1 O13 81.8(3) . . ?
O4 Ni1 O13 172.9(2) 3_665 . ?
N2 Ni1 Cu1 128.0(3) . . ?
O3 Ni1 Cu1 40.33(18) . . ?
N3 Ni1 Cu1 130.6(2) . . ?
O2 Ni1 Cu1 39.68(17) . . ?
O4 Ni1 Cu1 88.98(15) 3_665 . ?
O13 Ni1 Cu1 83.92(19) . . ?
N1 O1 H1 109.2 . . ?
C7 O2 Cu1 132.2(6) . . ?
C7 O2 Ni1 129.5(5) . . ?
Cu1 O2 Ni1 97.5(3) . . ?
C18 O3 Cu1 132.8(5) . . ?
C18 O3 Ni1 128.7(5) . . ?
Cu1 O3 Ni1 98.4(3) . . ?
N4 O4 Ni1 114.1(5) . 3_665 ?
C82 O13 Ni1 131.1(8) . . ?
C82 O13 H13 113.7 . . ?
Ni1 O13 H13 101.0 . . ?
C84 O15 Cu1 123.1(7) . . ?
C84 O15 H15 109.3 . . ?
Cu1 O15 H15 113.4 . . ?
C1 N1 O1 111.1(8) . . ?
C1 N1 Cu1 129.5(6) . . ?
O1 N1 Cu1 119.2(6) . . ?
C8 N2 C9 117.6(8) . . ?
C8 N2 Ni1 126.3(7) . . ?
C9 N2 Ni1 116.1(7) . . ?
C12 N3 C11 112.4(8) . . ?
C12 N3 Ni1 125.7(6) . . ?
C11 N3 Ni1 121.8(7) . . ?
C19 N4 O4 115.2(8) . . ?
C19 N4 Cu1 128.5(7) . . ?
O4 N4 Cu1 116.2(5) . . ?
N1 C1 C2 127.2(9) . . ?
N1 C1 H1A 116.4 . . ?
C2 C1 H1A 116.4 . . ?
C1 C2 C3 119.0(9) . . ?
C1 C2 C7 120.4(9) . . ?
C3 C2 C7 120.6(9) . . ?
C4 C3 C2 125.3(10) . . ?
C4 C3 H3 117.3 . . ?
C2 C3 H3 117.3 . . ?
C3 C4 C5 112.2(10) . . ?
C3 C4 C20 123.4(11) . . ?
C5 C4 C20 124.3(10) . . ?
C6 C5 C4 126.0(10) . . ?
C6 C5 H5 117.0 . . ?
C4 C5 H5 117.0 . . ?
C7 C6 C5 120.7(9) . . ?
C7 C6 C8 121.9(9) . . ?
C5 C6 C8 117.3(9) . . ?
O2 C7 C6 122.9(9) . . ?
O2 C7 C2 122.1(8) . . ?
C6 C7 C2 115.0(9) . . ?
N2 C8 C6 129.9(9) . . ?
N2 C8 H8 115.0 . . ?
C6 C8 H8 115.0 . . ?
N2 C9 C10 110.3(9) . . ?
N2 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
N2 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 C11 115.9(9) . . ?
C9 C10 H10A 108.3 . . ?
C11 C10 H10A 108.3 . . ?
C9 C10 H10B 108.3 . . ?
C11 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
N3 C11 C10 108.9(8) . . ?
N3 C11 H11A 109.9 . . ?
C10 C11 H11A 109.9 . . ?
N3 C11 H11B 109.9 . . ?
C10 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
N3 C12 C13 127.6(9) . . ?
N3 C12 H12 116.2 . . ?
C13 C12 H12 116.2 . . ?
C12 C13 C14 115.0(9) . . ?
C12 C13 C18 123.8(9) . . ?
C14 C13 C18 121.1(9) . . ?
C15 C14 C13 124.5(9) . . ?
C15 C14 H14 117.7 . . ?
C13 C14 H14 117.7 . . ?
C16 C15 C14 113.2(9) . . ?
C16 C15 C21 126.2(10) . . ?
C14 C15 C21 120.5(10) . . ?
C15 C16 C17 125.9(9) . . ?
C15 C16 H16 117.0 . . ?
C17 C16 H16 117.0 . . ?
C18 C17 C16 120.4(9) . . ?
C18 C17 C19 119.2(9) . . ?
C16 C17 C19 119.7(8) . . ?
O3 C18 C17 121.5(8) . . ?
O3 C18 C13 123.5(8) . . ?
C17 C18 C13 114.7(9) . . ?
N4 C19 C17 128.1(9) . . ?
N4 C19 H19 115.9 . . ?
C17 C19 H19 115.9 . . ?
C4 C20 H20A 109.5 . . ?
C4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O13 C82 H82A 109.5 . . ?
O13 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
O13 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O15 C84 H84A 109.5 . . ?
O15 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
O15 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O5 Gd1 O8 130.1(2) . . ?
O5 Gd1 O11 77.0(2) . . ?
O8 Gd1 O11 145.9(2) . . ?
O5 Gd1 O7 75.6(2) . . ?
O8 Gd1 O7 71.0(2) . . ?
O11 Gd1 O7 142.7(2) . . ?
O5 Gd1 O9 79.9(2) . . ?
O8 Gd1 O9 122.4(2) . . ?
O11 Gd1 O9 77.4(2) . . ?
O7 Gd1 O9 73.4(2) . . ?
O5 Gd1 O12 120.0(2) . . ?
O8 Gd1 O12 79.6(2) . . ?
O11 Gd1 O12 67.6(2) . . ?
O7 Gd1 O12 149.4(2) . . ?
O9 Gd1 O12 132.4(2) . . ?
O5 Gd1 O10 147.1(2) . . ?
O8 Gd1 O10 78.3(2) . . ?
O11 Gd1 O10 85.1(2) . . ?
O7 Gd1 O10 105.3(2) . . ?
O9 Gd1 O10 69.3(2) . . ?
O12 Gd1 O10 76.2(2) . . ?
O5 Gd1 O6 69.0(2) . . ?
O8 Gd1 O6 72.6(2) . . ?
O11 Gd1 O6 107.2(2) . . ?
O7 Gd1 O6 85.7(2) . . ?
O9 Gd1 O6 146.1(2) . . ?
O12 Gd1 O6 77.2(2) . . ?
O10 Gd1 O6 143.5(2) . . ?
C28 O5 Gd1 132.8(6) . . ?
C30 O6 Gd1 133.7(6) . . ?
C43 O7 Gd1 131.0(6) . . ?
C45 O8 Gd1 130.7(6) . . ?
C58 O9 Gd1 138.4(6) . . ?
C60 O10 Gd1 140.2(6) . . ?
C73 O11 Gd1 134.9(5) . . ?
C75 O12 Gd1 130.6(6) . . ?
C27 C22 C23 117.2(11) . . ?
C27 C22 H22 121.4 . . ?
C23 C22 H22 121.4 . . ?
C24 C23 C22 120.7(13) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 122.3(13) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C26 C25 C24 117.0(13) . . ?
C26 C25 H25 121.5 . . ?
C24 C25 H25 121.5 . . ?
C25 C26 C27 120.0(13) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C22 C27 C26 122.7(10) . . ?
C22 C27 C28 115.8(10) . . ?
C26 C27 C28 121.5(11) . . ?
O5 C28 C29 128.1(9) . . ?
O5 C28 C27 115.8(10) . . ?
C29 C28 C27 116.0(10) . . ?
C30 C29 C28 122.1(9) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
O6 C30 C29 123.6(9) . . ?
O6 C30 C31 118.5(8) . . ?
C29 C30 C31 118.0(9) . . ?
C36 C31 C32 117.4(10) . . ?
C36 C31 C30 118.6(8) . . ?
C32 C31 C30 124.0(9) . . ?
C33 C32 C31 124.2(10) . . ?
C33 C32 H32 117.9 . . ?
C31 C32 H32 117.9 . . ?
C34 C33 C32 118.1(10) . . ?
C34 C33 H33 120.9 . . ?
C32 C33 H33 120.9 . . ?
C33 C34 C35 117.8(11) . . ?
C33 C34 H34 121.1 . . ?
C35 C34 H34 121.1 . . ?
C36 C35 C34 123.5(11) . . ?
C36 C35 H35 118.2 . . ?
C34 C35 H35 118.2 . . ?
C31 C36 C35 118.9(10) . . ?
C31 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C42 C37 C38 118.9(11) . . ?
C42 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C39 C38 C37 123.6(11) . . ?
C39 C38 H38 118.2 . . ?
C37 C38 H38 118.2 . . ?
C40 C39 C38 118.9(11) . . ?
C40 C39 H39 120.6 . . ?
C38 C39 H39 120.6 . . ?
C39 C40 C41 118.3(12) . . ?
C39 C40 H40 120.9 . . ?
C41 C40 H40 120.9 . . ?
C40 C41 C42 122.8(10) . . ?
C40 C41 H41 118.6 . . ?
C42 C41 H41 118.6 . . ?
C37 C42 C41 117.5(10) . . ?
C37 C42 C43 118.3(9) . . ?
C41 C42 C43 123.7(9) . . ?
O7 C43 C44 120.7(9) . . ?
O7 C43 C42 116.6(8) . . ?
C44 C43 C42 122.7(9) . . ?
C43 C44 C45 123.4(9) . . ?
C43 C44 H44 118.3 . . ?
C45 C44 H44 118.3 . . ?
O8 C45 C44 127.6(9) . . ?
O8 C45 C46 115.7(8) . . ?
C44 C45 C46 116.5(8) . . ?
C51 C46 C47 121.6(9) . . ?
C51 C46 C45 120.1(9) . . ?
C47 C46 C45 118.2(9) . . ?
C48 C47 C46 117.2(11) . . ?
C48 C47 H47 121.4 . . ?
C46 C47 H47 121.4 . . ?
C47 C48 C49 120.3(11) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C48 C49 C50 122.3(11) . . ?
C48 C49 H49 118.8 . . ?
C50 C49 H49 118.8 . . ?
C51 C50 C49 117.8(12) . . ?
C51 C50 H50 121.1 . . ?
C49 C50 H50 121.1 . . ?
C50 C51 C46 120.6(10) . . ?
C50 C51 H51 119.7 . . ?
C46 C51 H51 119.7 . . ?
C53 C52 C57 118.6(11) . . ?
C53 C52 H52 120.7 . . ?
C57 C52 H52 120.7 . . ?
C54 C53 C52 120.8(12) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C53 C54 C55 120.5(11) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C54 C55 C56 121.4(12) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 H55 119.3 . . ?
C55 C56 C57 118.0(11) . . ?
C55 C56 H56 121.0 . . ?
C57 C56 H56 121.0 . . ?
C52 C57 C56 120.5(10) . . ?
C52 C57 C58 117.8(9) . . ?
C56 C57 C58 121.7(9) . . ?
O9 C58 C59 125.5(8) . . ?
O9 C58 C57 116.5(8) . . ?
C59 C58 C57 118.0(8) . . ?
C60 C59 C58 122.2(9) . . ?
C60 C59 H59 118.9 . . ?
C58 C59 H59 118.9 . . ?
O10 C60 C59 124.3(8) . . ?
O10 C60 C61 118.0(8) . . ?
C59 C60 C61 117.8(9) . . ?
C66 C61 C62 119.0(9) . . ?
C66 C61 C60 116.7(8) . . ?
C62 C61 C60 124.3(9) . . ?
C63 C62 C61 120.6(10) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C64 C63 C62 119.0(10) . . ?
C64 C63 H63 120.5 . . ?
C62 C63 H63 120.5 . . ?
C63 C64 C65 120.6(10) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C66 C65 C64 121.1(12) . . ?
C66 C65 H65 119.4 . . ?
C64 C65 H65 119.4 . . ?
C65 C66 C61 119.7(10) . . ?
C65 C66 H66 120.1 . . ?
C61 C66 H66 120.1 . . ?
C68 C67 C72 118.0(12) . . ?
C68 C67 H67 121.0 . . ?
C72 C67 H67 121.0 . . ?
C67 C68 C69 120.5(13) . . ?
C67 C68 H68 119.8 . . ?
C69 C68 H68 119.8 . . ?
C70 C69 C68 122.6(12) . . ?
C70 C69 H69 118.7 . . ?
C68 C69 H69 118.7 . . ?
C69 C70 C71 118.4(13) . . ?
C69 C70 H70 120.8 . . ?
C71 C70 H70 120.8 . . ?
C70 C71 C72 119.4(12) . . ?
C70 C71 H71 120.3 . . ?
C72 C71 H71 120.3 . . ?
C67 C72 C71 121.1(10) . . ?
C67 C72 C73 116.9(10) . . ?
C71 C72 C73 122.0(10) . . ?
O11 C73 C74 124.5(8) . . ?
O11 C73 C72 116.6(8) . . ?
C74 C73 C72 118.9(9) . . ?
C75 C74 C73 120.4(9) . . ?
C75 C74 H74 119.8 . . ?
C73 C74 H74 119.8 . . ?
O12 C75 C74 125.6(9) . . ?
O12 C75 C76 117.5(8) . . ?
C74 C75 C76 116.8(9) . . ?
C81 C76 C77 118.3(9) . . ?
C81 C76 C75 115.5(9) . . ?
C77 C76 C75 126.1(9) . . ?
C78 C77 C76 122.9(10) . . ?
C78 C77 H77 118.5 . . ?
C76 C77 H77 118.5 . . ?
C79 C78 C77 116.3(10) . . ?
C79 C78 H78 121.8 . . ?
C77 C78 H78 121.8 . . ?
C78 C79 C80 121.7(10) . . ?
C78 C79 H79 119.2 . . ?
C80 C79 H79 119.2 . . ?
C81 C80 C79 119.5(10) . . ?
C81 C80 H80 120.3 . . ?
C79 C80 H80 120.3 . . ?
C76 C81 C80 121.2(10) . . ?
C76 C81 H81 119.4 . . ?
C80 C81 H81 119.4 . . ?
C83 O14 H14A 109.1 . . ?
O14 C83 H83A 109.5 . . ?
O14 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
O14 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 O16 H16A 109.2 . . ?
O16 C85 H85A 109.5 . . ?
O16 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
O16 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
H17A O17 H17B 123.2 . . ?

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
Ni1 O4 N4 C19 -79.3(8) 3_665 . . . ?
Ni1 O4 N4 Cu1 96.9(5) 3_665 . . . ?
O1 N1 C1 C2 -179.3(9) . . . . ?
Cu1 N1 C1 C2 6.7(15) . . . . ?
N1 C1 C2 C3 -176.0(10) . . . . ?
N1 C1 C2 C7 5.1(16) . . . . ?
C1 C2 C3 C4 -176.4(10) . . . . ?
C7 C2 C3 C4 2.6(16) . . . . ?
C2 C3 C4 C5 1.2(16) . . . . ?
C2 C3 C4 C20 -173.7(11) . . . . ?
C3 C4 C5 C6 -1.6(16) . . . . ?
C20 C4 C5 C6 173.2(11) . . . . ?
C4 C5 C6 C7 -1.7(16) . . . . ?
C4 C5 C6 C8 179.1(10) . . . . ?
Cu1 O2 C7 C6 174.9(7) . . . . ?
Ni1 O2 C7 C6 6.9(12) . . . . ?
Cu1 O2 C7 C2 -6.8(13) . . . . ?
Ni1 O2 C7 C2 -174.8(6) . . . . ?
C5 C6 C7 O2 -176.4(8) . . . . ?
C8 C6 C7 O2 2.8(14) . . . . ?
C5 C6 C7 C2 5.3(13) . . . . ?
C8 C6 C7 C2 -175.6(9) . . . . ?
C1 C2 C7 O2 -5.1(14) . . . . ?
C3 C2 C7 O2 176.0(8) . . . . ?
C1 C2 C7 C6 173.3(9) . . . . ?
C3 C2 C7 C6 -5.7(13) . . . . ?
C9 N2 C8 C6 177.0(10) . . . . ?
Ni1 N2 C8 C6 -3.2(16) . . . . ?
C7 C6 C8 N2 -4.9(17) . . . . ?
C5 C6 C8 N2 174.3(10) . . . . ?
C8 N2 C9 C10 130.8(10) . . . . ?
Ni1 N2 C9 C10 -49.0(11) . . . . ?
N2 C9 C10 C11 83.3(12) . . . . ?
C12 N3 C11 C10 -153.0(9) . . . . ?
Ni1 N3 C11 C10 25.3(12) . . . . ?
C9 C10 C11 N3 -67.7(12) . . . . ?
C11 N3 C12 C13 -174.9(10) . . . . ?
Ni1 N3 C12 C13 6.9(15) . . . . ?
N3 C12 C13 C14 172.8(10) . . . . ?
N3 C12 C13 C18 -5.1(17) . . . . ?
C12 C13 C14 C15 -175.7(9) . . . . ?
C18 C13 C14 C15 2.3(15) . . . . ?
C13 C14 C15 C16 -0.2(15) . . . . ?
C13 C14 C15 C21 176.9(10) . . . . ?
C14 C15 C16 C17 -2.2(16) . . . . ?
C21 C15 C16 C17 -179.1(11) . . . . ?
C15 C16 C17 C18 2.7(16) . . . . ?
C15 C16 C17 C19 173.3(10) . . . . ?
Cu1 O3 C18 C17 10.2(13) . . . . ?
Ni1 O3 C18 C17 -173.6(6) . . . . ?
Cu1 O3 C18 C13 -174.6(7) . . . . ?
Ni1 O3 C18 C13 1.6(13) . . . . ?
C16 C17 C18 O3 175.2(8) . . . . ?
C19 C17 C18 O3 4.5(13) . . . . ?
C16 C17 C18 C13 -0.4(13) . . . . ?
C19 C17 C18 C13 -171.1(8) . . . . ?
C12 C13 C18 O3 0.5(15) . . . . ?
C14 C13 C18 O3 -177.3(8) . . . . ?
C12 C13 C18 C17 176.0(9) . . . . ?
C14 C13 C18 C17 -1.8(13) . . . . ?
O4 N4 C19 C17 168.2(8) . . . . ?
Cu1 N4 C19 C17 -7.3(14) . . . . ?
C18 C17 C19 N4 -5.9(15) . . . . ?
C16 C17 C19 N4 -176.7(9) . . . . ?
C27 C22 C23 C24 -0.2(18) . . . . ?
C22 C23 C24 C25 3(2) . . . . ?
C23 C24 C25 C26 -3(2) . . . . ?
C24 C25 C26 C27 -0.5(19) . . . . ?
C23 C22 C27 C26 -3.0(17) . . . . ?
C23 C22 C27 C28 177.5(9) . . . . ?
C25 C26 C27 C22 3.4(19) . . . . ?
C25 C26 C27 C28 -177.1(11) . . . . ?
Gd1 O5 C28 C29 30.7(15) . . . . ?
Gd1 O5 C28 C27 -145.1(7) . . . . ?
C22 C27 C28 O5 18.7(13) . . . . ?
C26 C27 C28 O5 -160.8(10) . . . . ?
C22 C27 C28 C29 -157.7(10) . . . . ?
C26 C27 C28 C29 22.8(14) . . . . ?
O5 C28 C29 C30 1.2(17) . . . . ?
C27 C28 C29 C30 177.1(9) . . . . ?
Gd1 O6 C30 C29 -16.5(14) . . . . ?
Gd1 O6 C30 C31 163.0(6) . . . . ?
C28 C29 C30 O6 -7.3(15) . . . . ?
C28 C29 C30 C31 173.2(9) . . . . ?
O6 C30 C31 C36 -34.5(13) . . . . ?
C29 C30 C31 C36 144.9(10) . . . . ?
O6 C30 C31 C32 144.6(9) . . . . ?
C29 C30 C31 C32 -35.9(14) . . . . ?
C36 C31 C32 C33 1.3(16) . . . . ?
C30 C31 C32 C33 -177.9(10) . . . . ?
C31 C32 C33 C34 0.4(17) . . . . ?
C32 C33 C34 C35 -1.5(17) . . . . ?
C33 C34 C35 C36 1.2(18) . . . . ?
C32 C31 C36 C35 -1.6(14) . . . . ?
C30 C31 C36 C35 177.6(9) . . . . ?
C34 C35 C36 C31 0.5(17) . . . . ?
C42 C37 C38 C39 -0.7(19) . . . . ?
C37 C38 C39 C40 0(2) . . . . ?
C38 C39 C40 C41 0(2) . . . . ?
C39 C40 C41 C42 -0.3(19) . . . . ?
C38 C37 C42 C41 0.6(16) . . . . ?
C38 C37 C42 C43 -172.0(9) . . . . ?
C40 C41 C42 C37 -0.2(17) . . . . ?
C40 C41 C42 C43 172.0(11) . . . . ?
Gd1 O7 C43 C44 -46.4(13) . . . . ?
Gd1 O7 C43 C42 134.6(7) . . . . ?
C37 C42 C43 O7 8.3(13) . . . . ?
C41 C42 C43 O7 -163.8(9) . . . . ?
C37 C42 C43 C44 -170.7(10) . . . . ?
C41 C42 C43 C44 17.2(15) . . . . ?
O7 C43 C44 C45 9.5(15) . . . . ?
C42 C43 C44 C45 -171.4(9) . . . . ?
Gd1 O8 C45 C44 7.7(14) . . . . ?
Gd1 O8 C45 C46 -166.3(6) . . . . ?
C43 C44 C45 O8 9.2(16) . . . . ?
C43 C44 C45 C46 -176.8(9) . . . . ?
O8 C45 C46 C51 42.6(12) . . . . ?
C44 C45 C46 C51 -132.2(9) . . . . ?
O8 C45 C46 C47 -140.4(9) . . . . ?
C44 C45 C46 C47 44.8(12) . . . . ?
C51 C46 C47 C48 1.2(14) . . . . ?
C45 C46 C47 C48 -175.7(9) . . . . ?
C46 C47 C48 C49 0.3(16) . . . . ?
C47 C48 C49 C50 0.2(18) . . . . ?
C48 C49 C50 C51 -2.2(18) . . . . ?
C49 C50 C51 C46 3.7(16) . . . . ?
C47 C46 C51 C50 -3.3(15) . . . . ?
C45 C46 C51 C50 173.5(9) . . . . ?
C57 C52 C53 C54 -4.1(16) . . . . ?
C52 C53 C54 C55 0.9(18) . . . . ?
C53 C54 C55 C56 1.3(19) . . . . ?
C54 C55 C56 C57 -0.2(18) . . . . ?
C53 C52 C57 C56 5.1(15) . . . . ?
C53 C52 C57 C58 -174.1(9) . . . . ?
C55 C56 C57 C52 -3.0(16) . . . . ?
C55 C56 C57 C58 176.2(10) . . . . ?
Gd1 O9 C58 C59 -0.3(15) . . . . ?
Gd1 O9 C58 C57 177.8(7) . . . . ?
C52 C57 C58 O9 -30.6(13) . . . . ?
C56 C57 C58 O9 150.2(10) . . . . ?
C52 C57 C58 C59 147.8(9) . . . . ?
C56 C57 C58 C59 -31.5(14) . . . . ?
O9 C58 C59 C60 2.0(16) . . . . ?
C57 C58 C59 C60 -176.2(9) . . . . ?
Gd1 O10 C60 C59 -3.8(16) . . . . ?
Gd1 O10 C60 C61 176.6(6) . . . . ?
C58 C59 C60 O10 -0.1(15) . . . . ?
C58 C59 C60 C61 179.5(9) . . . . ?
O10 C60 C61 C66 -32.1(12) . . . . ?
C59 C60 C61 C66 148.2(9) . . . . ?
O10 C60 C61 C62 147.5(9) . . . . ?
C59 C60 C61 C62 -32.2(14) . . . . ?
C66 C61 C62 C63 0.3(14) . . . . ?
C60 C61 C62 C63 -179.3(9) . . . . ?
C61 C62 C63 C64 -1.6(15) . . . . ?
C62 C63 C64 C65 2.4(16) . . . . ?
C63 C64 C65 C66 -2.1(18) . . . . ?
C64 C65 C66 C61 0.8(17) . . . . ?
C62 C61 C66 C65 0.1(15) . . . . ?
C60 C61 C66 C65 179.7(9) . . . . ?
C72 C67 C68 C69 -0.6(19) . . . . ?
C67 C68 C69 C70 3(2) . . . . ?
C68 C69 C70 C71 -4(2) . . . . ?
C69 C70 C71 C72 2.2(19) . . . . ?
C68 C67 C72 C71 -1.2(17) . . . . ?
C68 C67 C72 C73 177.5(11) . . . . ?
C70 C71 C72 C67 0.4(17) . . . . ?
C70 C71 C72 C73 -178.2(10) . . . . ?
Gd1 O11 C73 C74 -19.6(15) . . . . ?
Gd1 O11 C73 C72 159.5(7) . . . . ?
C67 C72 C73 O11 -24.1(14) . . . . ?
C71 C72 C73 O11 154.5(10) . . . . ?
C67 C72 C73 C74 155.0(10) . . . . ?
C71 C72 C73 C74 -26.4(15) . . . . ?
O11 C73 C74 C75 -7.1(16) . . . . ?
C72 C73 C74 C75 173.8(9) . . . . ?
Gd1 O12 C75 C74 41.1(14) . . . . ?
Gd1 O12 C75 C76 -136.0(7) . . . . ?
C73 C74 C75 O12 -4.0(16) . . . . ?
C73 C74 C75 C76 173.1(9) . . . . ?
O12 C75 C76 C81 28.8(13) . . . . ?
C74 C75 C76 C81 -148.5(10) . . . . ?
O12 C75 C76 C77 -154.9(9) . . . . ?
C74 C75 C76 C77 27.8(15) . . . . ?
C81 C76 C77 C78 -0.2(15) . . . . ?
C75 C76 C77 C78 -176.4(10) . . . . ?
C76 C77 C78 C79 1.5(16) . . . . ?
C77 C78 C79 C80 -0.8(17) . . . . ?
C78 C79 C80 C81 -1.2(18) . . . . ?
C77 C76 C81 C80 -2.0(15) . . . . ?
C75 C76 C81 C80 174.7(10) . . . . ?
C79 C80 C81 C76 2.6(17) . . . . ?

_refine_diff_density_max         2.572
_refine_diff_density_min         -1.640
_refine_diff_density_rms         0.138

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 1551450'
_audit_update_record             
;
2017-08-18 deposited with the CCDC.
2017-08-22 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT973_4                   
;
PROBLEM: Check Calcd Positive Residual Density on Ho1 2.34 eA-3
RESPONSE: Arises from absorption due to electron density close to heavy atom.
;
_vrf_PLAT910_4                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)  23 Note  
RESPONSE: 23 reflections at very low angles were shaded or
partly shaded by the beam stopper and therefore excluded from
the refinement. Intensities were zero or way too low compared
to calculated intensities. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C172 H170 Cu2 Ho2 N8 Ni2 O34'
_chemical_formula_weight         3467.51

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.2892(7)
_cell_length_b                   21.8955(10)
_cell_length_c                   21.2964(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.845(3)
_cell_angle_gamma                90
_cell_volume                     7827.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8556
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      25.01

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'yellow brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_F_000             3556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.580
_shelx_estimated_absorpt_T_min   0.713
_shelx_estimated_absorpt_T_max   0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6551
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36039
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.960
_diffrn_reflns_theta_max         25.417
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             14151
_reflns_number_gt                8816
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0858P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14151
_refine_ls_number_parameters     998
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.1687
_refine_ls_wR_factor_gt          0.1480
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.57115(4) 0.99224(4) 0.06989(4) 0.0349(2) Uani 1 1 d . . . . .
Ni1 Ni 0.42001(5) 0.97803(4) 0.12144(4) 0.0386(2) Uani 1 1 d . . . . .
O1 O 0.7089(3) 1.0550(2) 0.0470(3) 0.0571(14) Uani 1 1 d . . . . .
H1 H 0.6982 1.0278 0.0184 0.086 Uiso 1 1 d R U . . .
O2 O 0.5167(2) 1.0336(2) 0.1290(2) 0.0395(11) Uani 1 1 d . . . . .
O3 O 0.4841(2) 0.9346(2) 0.0670(2) 0.0368(10) Uani 1 1 d . . . . .
O4 O 0.6462(2) 0.9791(2) -0.0373(2) 0.0372(10) Uani 1 1 d . . . . .
O13 O 0.4868(5) 0.9248(3) 0.2010(3) 0.101(3) Uani 1 1 d . . . . .
H13 H 0.5149 0.9013 0.1834 0.152 Uiso 1 1 d R U . . .
O14 O 0.6675(4) 0.9351(3) 0.1497(3) 0.094(2) Uani 1 1 d . U . . .
H14 H 0.6937 0.9579 0.1788 0.142 Uiso 1 1 d R U . . .
N1 N 0.6482(3) 1.0581(3) 0.0788(3) 0.0404(14) Uani 1 1 d . . . . .
N2 N 0.3749(3) 1.0323(3) 0.1790(3) 0.0446(15) Uani 1 1 d . . . . .
N3 N 0.3397(4) 0.9098(3) 0.1105(3) 0.0526(17) Uani 1 1 d . . . . .
N4 N 0.5994(3) 0.9496(2) -0.0017(2) 0.0322(12) Uani 1 1 d . . . . .
C1 C 0.6535(4) 1.1060(4) 0.1159(4) 0.0517(19) Uani 1 1 d . . . . .
H1A H 0.6974 1.1324 0.1176 0.062 Uiso 1 1 calc R U . . .
C2 C 0.5993(4) 1.1225(3) 0.1545(3) 0.0458(18) Uani 1 1 d . . . . .
C3 C 0.6134(5) 1.1793(4) 0.1854(4) 0.058(2) Uani 1 1 d . . . . .
H3 H 0.6595 1.2017 0.1828 0.069 Uiso 1 1 calc R U . . .
C4 C 0.5616(6) 1.2039(4) 0.2199(4) 0.062(2) Uani 1 1 d . . . . .
C5 C 0.4935(5) 1.1709(4) 0.2215(4) 0.053(2) Uani 1 1 d . . . . .
H5 H 0.4561 1.1879 0.2428 0.063 Uiso 1 1 calc R U . . .
C6 C 0.4780(4) 1.1126(3) 0.1921(3) 0.0431(17) Uani 1 1 d . . . . .
C7 C 0.5308(4) 1.0875(3) 0.1580(3) 0.0430(17) Uani 1 1 d . . . . .
C8 C 0.4051(4) 1.0839(4) 0.2006(3) 0.0462(18) Uani 1 1 d . . . . .
H8 H 0.3760 1.1065 0.2253 0.055 Uiso 1 1 calc R U . . .
C9 C 0.3009(5) 1.0144(4) 0.1974(4) 0.066(2) Uani 1 1 d . . . . .
H9A H 0.2743 1.0515 0.2086 0.080 Uiso 1 1 calc R U . . .
H9B H 0.3145 0.9881 0.2363 0.080 Uiso 1 1 calc R U . . .
C10 C 0.2446(6) 0.9810(5) 0.1442(6) 0.086(3) Uani 1 1 d . . . . .
H10A H 0.2415 1.0030 0.1031 0.103 Uiso 1 1 calc R U . . .
H10B H 0.1908 0.9819 0.1529 0.103 Uiso 1 1 calc R U . . .
C11 C 0.2673(5) 0.9142(4) 0.1356(5) 0.076(3) Uani 1 1 d . . . . .
H11A H 0.2766 0.8929 0.1778 0.092 Uiso 1 1 calc R U . . .
H11B H 0.2226 0.8935 0.1053 0.092 Uiso 1 1 calc R U . . .
C12 C 0.3482(5) 0.8595(4) 0.0834(4) 0.059(2) Uani 1 1 d . . . . .
H12 H 0.3082 0.8297 0.0833 0.071 Uiso 1 1 calc R U . . .
C13 C 0.4117(4) 0.8410(3) 0.0521(4) 0.0470(19) Uani 1 1 d . . . . .
C14 C 0.4024(5) 0.7824(3) 0.0247(4) 0.061(2) Uani 1 1 d . . . . .
H14A H 0.3611 0.7569 0.0321 0.074 Uiso 1 1 calc R U . . .
C15 C 0.4512(4) 0.7609(3) -0.0125(5) 0.060(2) Uani 1 1 d . U . . .
C16 C 0.5092(4) 0.7989(3) -0.0246(4) 0.0497(19) Uani 1 1 d . . . . .
H16 H 0.5413 0.7851 -0.0523 0.060 Uiso 1 1 calc R U . . .
C17 C 0.5225(4) 0.8574(3) 0.0027(3) 0.0346(15) Uani 1 1 d . . . . .
C18 C 0.4732(4) 0.8795(3) 0.0423(3) 0.0349(15) Uani 1 1 d . . . . .
C19 C 0.5798(3) 0.8944(3) -0.0197(3) 0.0331(15) Uani 1 1 d . . . . .
H19 H 0.6051 0.8765 -0.0502 0.040 Uiso 1 1 calc R U . . .
C20 C 0.5794(6) 1.2653(4) 0.2543(5) 0.084(3) Uani 1 1 d . . . . .
H20A H 0.5294 1.2876 0.2514 0.126 Uiso 1 1 calc R U . . .
H20B H 0.6144 1.2894 0.2338 0.126 Uiso 1 1 calc R U . . .
H20C H 0.6057 1.2585 0.2999 0.126 Uiso 1 1 calc R U . . .
C21 C 0.4384(6) 0.6980(4) -0.0432(5) 0.090(3) Uani 1 1 d . U . . .
H21A H 0.4623 0.6671 -0.0111 0.134 Uiso 1 1 calc R U . . .
H21B H 0.4635 0.6961 -0.0798 0.134 Uiso 1 1 calc R U . . .
H21C H 0.3812 0.6901 -0.0584 0.134 Uiso 1 1 calc R U . . .
C82 C 0.5235(6) 0.9409(5) 0.2606(4) 0.088(3) Uani 1 1 d . . . . .
H82A H 0.5378 0.9842 0.2614 0.132 Uiso 1 1 calc R U . . .
H82B H 0.5719 0.9163 0.2752 0.132 Uiso 1 1 calc R U . . .
H82C H 0.4879 0.9340 0.2895 0.132 Uiso 1 1 calc R U . . .
C83 C 0.7222(9) 0.8973(6) 0.1242(8) 0.171(6) Uani 1 1 d . U . . .
H83A H 0.7662 0.8841 0.1597 0.256 Uiso 1 1 calc R U . . .
H83B H 0.7434 0.9209 0.0929 0.256 Uiso 1 1 calc R U . . .
H83C H 0.6938 0.8614 0.1027 0.256 Uiso 1 1 calc R U . . .
Ho1 Ho 0.27019(2) 0.69087(2) 0.18212(2) 0.04083(12) Uani 1 1 d . . . . .
O5 O 0.2214(3) 0.6917(2) 0.2751(2) 0.0426(11) Uani 1 1 d . . . . .
O6 O 0.3633(3) 0.6381(2) 0.2654(2) 0.0501(13) Uani 1 1 d . . . . .
O7 O 0.3240(3) 0.7781(2) 0.2352(2) 0.0526(13) Uani 1 1 d . . . . .
O8 O 0.3957(3) 0.7077(3) 0.1586(2) 0.0552(14) Uani 1 1 d . . . . .
O9 O 0.1530(3) 0.6325(2) 0.1589(2) 0.0428(11) Uani 1 1 d . . . . .
O10 O 0.2974(2) 0.5983(2) 0.1392(2) 0.0467(12) Uani 1 1 d . . . . .
O11 O 0.1699(3) 0.7652(2) 0.1559(2) 0.0480(13) Uani 1 1 d . . . . .
O12 O 0.2415(3) 0.7054(2) 0.0702(2) 0.0417(12) Uani 1 1 d . . . . .
C22 C 0.1604(4) 0.7780(4) 0.3449(5) 0.059(2) Uani 1 1 d . . . . .
H22 H 0.1456 0.7804 0.2990 0.070 Uiso 1 1 calc R U . . .
C23 C 0.1245(5) 0.8168(4) 0.3811(7) 0.086(4) Uani 1 1 d . . . . .
H23 H 0.0849 0.8449 0.3601 0.104 Uiso 1 1 calc R U . . .
C24 C 0.1469(7) 0.8141(6) 0.4481(7) 0.106(5) Uani 1 1 d . . . . .
H24 H 0.1244 0.8416 0.4733 0.127 Uiso 1 1 calc R U . . .
C25 C 0.2006(7) 0.7726(6) 0.4770(6) 0.098(4) Uani 1 1 d . . . . .
H25 H 0.2150 0.7704 0.5229 0.118 Uiso 1 1 calc R U . . .
C26 C 0.2357(5) 0.7324(5) 0.4413(4) 0.068(3) Uani 1 1 d . . . . .
H26 H 0.2724 0.7026 0.4628 0.081 Uiso 1 1 calc R U . . .
C27 C 0.2170(4) 0.7361(4) 0.3742(4) 0.0484(19) Uani 1 1 d . . . . .
C28 C 0.2580(4) 0.6983(3) 0.3334(3) 0.0453(18) Uani 1 1 d . . . . .
C29 C 0.3338(4) 0.6745(3) 0.3612(3) 0.0431(17) Uani 1 1 d . . . . .
H29 H 0.3548 0.6798 0.4064 0.052 Uiso 1 1 calc R U . . .
C30 C 0.3800(4) 0.6435(3) 0.3262(3) 0.0446(17) Uani 1 1 d . . . . .
C31 C 0.4562(4) 0.6150(3) 0.3629(4) 0.0475(18) Uani 1 1 d . . . . .
C32 C 0.4652(5) 0.5931(4) 0.4261(4) 0.057(2) Uani 1 1 d . . . . .
H32 H 0.4223 0.5958 0.4467 0.068 Uiso 1 1 calc R U . . .
C33 C 0.5368(5) 0.5675(4) 0.4581(4) 0.068(2) Uani 1 1 d . . . . .
H33 H 0.5421 0.5527 0.5009 0.082 Uiso 1 1 calc R U . . .
C34 C 0.6002(5) 0.5625(4) 0.4307(5) 0.065(2) Uani 1 1 d . . . . .
H34 H 0.6489 0.5450 0.4540 0.078 Uiso 1 1 calc R U . . .
C35 C 0.5917(5) 0.5835(4) 0.3682(5) 0.065(2) Uani 1 1 d . . . . .
H35 H 0.6349 0.5800 0.3480 0.078 Uiso 1 1 calc R U . . .
C36 C 0.5212(4) 0.6094(4) 0.3348(4) 0.056(2) Uani 1 1 d . . . . .
H36 H 0.5165 0.6237 0.2919 0.068 Uiso 1 1 calc R U . . .
C37 C 0.3377(4) 0.8521(4) 0.3403(4) 0.053(2) Uani 1 1 d . . . . .
H37 H 0.2903 0.8552 0.3070 0.064 Uiso 1 1 calc R U . . .
C38 C 0.3405(5) 0.8762(4) 0.4010(4) 0.067(2) Uani 1 1 d . . . . .
H38 H 0.2944 0.8946 0.4096 0.080 Uiso 1 1 calc R U . . .
C39 C 0.4085(5) 0.8737(4) 0.4480(4) 0.060(2) Uani 1 1 d . . . . .
H39 H 0.4099 0.8908 0.4892 0.072 Uiso 1 1 calc R U . . .
C40 C 0.4761(5) 0.8466(4) 0.4370(4) 0.058(2) Uani 1 1 d . . . . .
H40 H 0.5237 0.8455 0.4702 0.070 Uiso 1 1 calc R U . . .
C41 C 0.4739(4) 0.8212(3) 0.3774(3) 0.0483(18) Uani 1 1 d . . . . .
H41 H 0.5201 0.8021 0.3697 0.058 Uiso 1 1 calc R U . . .
C42 C 0.4043(4) 0.8233(3) 0.3284(3) 0.0426(17) Uani 1 1 d . . . . .
C43 C 0.3949(4) 0.7907(4) 0.2647(3) 0.0467(19) Uani 1 1 d . . . . .
C44 C 0.4619(4) 0.7761(4) 0.2410(4) 0.052(2) Uani 1 1 d . . . . .
H44 H 0.5116 0.7945 0.2603 0.063 Uiso 1 1 calc R U . . .
C45 C 0.4571(4) 0.7354(4) 0.1897(3) 0.0478(19) Uani 1 1 d . . . . .
C46 C 0.5336(4) 0.7202(4) 0.1714(3) 0.0476(19) Uani 1 1 d . . . . .
C47 C 0.5925(4) 0.7624(4) 0.1699(3) 0.056(2) Uani 1 1 d . . . . .
H47 H 0.5840 0.8043 0.1772 0.067 Uiso 1 1 calc R U . . .
C48 C 0.6634(5) 0.7439(5) 0.1578(4) 0.067(3) Uani 1 1 d . . . . .
H48 H 0.7034 0.7736 0.1573 0.081 Uiso 1 1 calc R U . . .
C49 C 0.6779(5) 0.6842(5) 0.1464(4) 0.072(3) Uani 1 1 d . . . . .
H49 H 0.7270 0.6725 0.1372 0.087 Uiso 1 1 calc R U . . .
C50 C 0.6202(5) 0.6406(5) 0.1484(4) 0.070(3) Uani 1 1 d . . . . .
H50 H 0.6305 0.5987 0.1424 0.085 Uiso 1 1 calc R U . . .
C51 C 0.5470(5) 0.6585(4) 0.1593(4) 0.063(2) Uani 1 1 d . . . . .
H51 H 0.5065 0.6290 0.1586 0.075 Uiso 1 1 calc R U . . .
C52 C -0.0086(4) 0.6177(4) 0.1280(3) 0.057(2) Uani 1 1 d . . . . .
H52 H 0.0099 0.6579 0.1394 0.069 Uiso 1 1 calc R U . . .
C53 C -0.0868(5) 0.6006(6) 0.1272(4) 0.076(3) Uani 1 1 d . . . . .
H53 H -0.1210 0.6294 0.1404 0.091 Uiso 1 1 calc R U . . .
C54 C -0.1147(5) 0.5447(6) 0.1085(4) 0.079(3) Uani 1 1 d . . . . .
H54 H -0.1683 0.5345 0.1077 0.095 Uiso 1 1 calc R U . . .
C55 C -0.0664(5) 0.5028(5) 0.0907(4) 0.071(3) Uani 1 1 d . . . . .
H55 H -0.0868 0.4633 0.0774 0.085 Uiso 1 1 calc R U . . .
C56 C 0.0122(4) 0.5164(4) 0.0917(3) 0.052(2) Uani 1 1 d . . . . .
H56 H 0.0456 0.4867 0.0791 0.062 Uiso 1 1 calc R U . . .
C57 C 0.0410(4) 0.5741(3) 0.1114(3) 0.0401(17) Uani 1 1 d . . . . .
C58 C 0.1274(4) 0.5910(3) 0.1185(3) 0.0362(15) Uani 1 1 d . . . . .
C59 C 0.1725(4) 0.5603(3) 0.0820(3) 0.0404(17) Uani 1 1 d . . . . .
H59 H 0.1459 0.5345 0.0478 0.049 Uiso 1 1 calc R U . . .
C60 C 0.2551(4) 0.5663(3) 0.0938(3) 0.0410(16) Uani 1 1 d . . . . .
C61 C 0.3004(4) 0.5376(3) 0.0494(3) 0.0376(16) Uani 1 1 d . . . . .
C62 C 0.2746(4) 0.4844(3) 0.0133(3) 0.0446(17) Uani 1 1 d . . . . .
H62 H 0.2266 0.4650 0.0168 0.054 Uiso 1 1 calc R U . . .
C63 C 0.3180(4) 0.4604(4) -0.0267(3) 0.0488(18) Uani 1 1 d . . . . .
H63 H 0.3015 0.4232 -0.0489 0.059 Uiso 1 1 calc R U . . .
C64 C 0.3850(4) 0.4893(4) -0.0354(4) 0.055(2) Uani 1 1 d . . . . .
H64 H 0.4134 0.4734 -0.0648 0.066 Uiso 1 1 calc R U . . .
C65 C 0.4112(4) 0.5426(4) -0.0003(4) 0.054(2) Uani 1 1 d . . . . .
H65 H 0.4580 0.5625 -0.0055 0.065 Uiso 1 1 calc R U . . .
C66 C 0.3689(4) 0.5666(4) 0.0424(3) 0.0470(18) Uani 1 1 d . . . . .
H66 H 0.3870 0.6026 0.0664 0.056 Uiso 1 1 calc R U . . .
C67 C 0.0690(7) 0.8674(4) 0.1592(5) 0.083(3) Uani 1 1 d . . . . .
H67 H 0.1205 0.8696 0.1875 0.099 Uiso 1 1 calc R U . . .
C68 C 0.0113(9) 0.9102(5) 0.1665(7) 0.105(4) Uani 1 1 d . . . . .
H68 H 0.0241 0.9430 0.1963 0.126 Uiso 1 1 calc DR U . . .
C69 C -0.0644(10) 0.9027(5) 0.1289(7) 0.113(5) Uani 1 1 d . . . . .
H69 H -0.1051 0.9297 0.1346 0.136 Uiso 1 1 calc R U . . .
C70 C -0.0836(7) 0.8566(6) 0.0824(6) 0.105(4) Uani 1 1 d . . . . .
H70 H -0.1366 0.8524 0.0569 0.126 Uiso 1 1 calc R U . . .
C71 C -0.0245(6) 0.8171(5) 0.0739(5) 0.081(3) Uani 1 1 d . . . . .
H71 H -0.0366 0.7862 0.0418 0.098 Uiso 1 1 calc R U . . .
C72 C 0.0542(6) 0.8225(3) 0.1129(4) 0.055(2) Uani 1 1 d . . . . .
C73 C 0.1201(5) 0.7815(3) 0.1053(4) 0.0452(17) Uani 1 1 d . . . . .
C74 C 0.1253(5) 0.7660(3) 0.0420(4) 0.0496(19) Uani 1 1 d . . . . .
H74 H 0.0848 0.7807 0.0068 0.060 Uiso 1 1 calc R U . . .
C75 C 0.1849(4) 0.7312(3) 0.0281(3) 0.0405(16) Uani 1 1 d . . . . .
C76 C 0.1885(4) 0.7201(3) -0.0407(3) 0.0382(15) Uani 1 1 d . . . . .
C77 C 0.1686(5) 0.7655(4) -0.0871(4) 0.054(2) Uani 1 1 d . . . . .
H77 H 0.1511 0.8041 -0.0755 0.065 Uiso 1 1 calc R U . . .
C78 C 0.1740(5) 0.7554(4) -0.1513(4) 0.059(2) Uani 1 1 d . . . . .
H78 H 0.1605 0.7868 -0.1829 0.071 Uiso 1 1 calc R U . . .
C79 C 0.1993(5) 0.6989(4) -0.1674(4) 0.062(2) Uani 1 1 d . . . . .
H79 H 0.2035 0.6913 -0.2104 0.075 Uiso 1 1 calc R U . . .
C80 C 0.2187(4) 0.6534(4) -0.1215(4) 0.055(2) Uani 1 1 d . . . . .
H80 H 0.2353 0.6145 -0.1331 0.066 Uiso 1 1 calc R U . . .
C81 C 0.2139(4) 0.6642(4) -0.0581(3) 0.0465(18) Uani 1 1 d . . . . .
H81 H 0.2282 0.6329 -0.0266 0.056 Uiso 1 1 calc R U . . .
O15 O 0.9259(3) 0.9943(3) 0.2956(3) 0.0772(18) Uani 1 1 d . . . . .
H15 H 0.9692 1.0093 0.2917 0.116 Uiso 1 1 d R U . . .
C84 C 0.9398(6) 0.9364(4) 0.3248(6) 0.091(3) Uani 1 1 d . . . . .
H84A H 0.9837 0.9391 0.3635 0.137 Uiso 1 1 calc R U . . .
H84B H 0.9538 0.9074 0.2942 0.137 Uiso 1 1 calc R U . . .
H84C H 0.8916 0.9223 0.3369 0.137 Uiso 1 1 calc R U . . .
O16 O 0.7292(4) 0.5095(4) 0.2694(3) 0.115(3) Uani 1 1 d . . . . .
H16A H 0.6800 0.5066 0.2532 0.173 Uiso 1 1 d R U . . .
C85 C 0.7668(6) 0.5281(7) 0.2228(5) 0.111(4) Uani 1 1 d . . . . .
H85A H 0.7335 0.5184 0.1799 0.167 Uiso 1 1 calc R U . . .
H85B H 0.8181 0.5070 0.2289 0.167 Uiso 1 1 calc R U . . .
H85C H 0.7758 0.5723 0.2263 0.167 Uiso 1 1 calc R U . . .
O17 O 0.0732(4) 1.0270(3) 0.2870(3) 0.086(2) Uani 1 1 d D U . . .
H17 H 0.0917 1.0613 0.2808 0.129 Uiso 1 1 d R U . . .
C86 C 0.1376(8) 0.9814(6) 0.2964(8) 0.167(6) Uani 1 1 d D U . . .
H86A H 0.1701 0.9839 0.3409 0.250 Uiso 1 1 calc R U . . .
H86B H 0.1710 0.9895 0.2661 0.250 Uiso 1 1 calc R U . . .
H86C H 0.1145 0.9404 0.2885 0.250 Uiso 1 1 calc DR 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
Cu1 N1 1.942(5) . ?
Cu1 N4 1.947(5) . ?
Cu1 O3 1.953(4) . ?
Cu1 O2 1.965(4) . ?
Cu1 O14 2.423(6) . ?
Ni1 N2 1.995(6) . ?
Ni1 N3 2.014(6) . ?
Ni1 O3 2.022(4) . ?
Ni1 O2 2.043(4) . ?
Ni1 O4 2.102(4) 3_675 ?
Ni1 O13 2.151(6) . ?
O1 N1 1.381(7) . ?
O1 H1 0.8402 . ?
O2 C7 1.327(8) . ?
O3 C18 1.313(7) . ?
O4 N4 1.392(6) . ?
O4 Ni1 2.103(4) 3_675 ?
O13 C82 1.324(10) . ?
O13 H13 0.8524 . ?
O14 C83 1.457(16) . ?
O14 H14 0.8400 . ?
N1 C1 1.302(9) . ?
N2 C8 1.283(9) . ?
N2 C9 1.479(9) . ?
N3 C12 1.270(9) . ?
N3 C11 1.477(9) . ?
N4 C19 1.289(8) . ?
C1 C2 1.431(10) . ?
C1 H1A 0.9500 . ?
C2 C3 1.401(10) . ?
C2 C7 1.428(10) . ?
C3 C4 1.394(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(12) . ?
C4 C20 1.529(11) . ?
C5 C6 1.419(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.407(9) . ?
C6 C8 1.456(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.496(13) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.537(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.472(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.401(10) . ?
C13 C18 1.411(9) . ?
C14 C15 1.373(10) . ?
C14 H14A 0.9500 . ?
C15 C16 1.374(10) . ?
C15 C21 1.518(12) . ?
C16 C17 1.404(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.419(9) . ?
C17 C19 1.447(8) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
Ho1 O7 2.299(5) . ?
Ho1 O10 2.318(5) . ?
Ho1 O5 2.331(4) . ?
Ho1 O12 2.338(5) . ?
Ho1 O9 2.346(4) . ?
Ho1 O11 2.346(5) . ?
Ho1 O8 2.369(5) . ?
Ho1 O6 2.389(5) . ?
O5 C28 1.259(8) . ?
O6 C30 1.263(8) . ?
O7 C43 1.267(8) . ?
O8 C45 1.264(8) . ?
O9 C58 1.257(8) . ?
O10 C60 1.274(8) . ?
O11 C73 1.260(9) . ?
O12 C75 1.289(8) . ?
C22 C27 1.379(11) . ?
C22 C23 1.388(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.339(17) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.496(10) . ?
C28 C29 1.403(10) . ?
C29 C30 1.392(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.499(10) . ?
C31 C36 1.399(10) . ?
C31 C32 1.400(10) . ?
C32 C33 1.382(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.363(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(12) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(11) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.386(10) . ?
C37 C42 1.388(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.350(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.378(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.378(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.393(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.506(9) . ?
C43 C44 1.407(10) . ?
C44 C45 1.398(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.502(10) . ?
C46 C47 1.381(10) . ?
C46 C51 1.406(12) . ?
C47 C48 1.371(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.365(13) . ?
C48 H48 0.9500 . ?
C49 C50 1.389(12) . ?
C49 H49 0.9500 . ?
C50 C51 1.395(11) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C57 1.384(10) . ?
C52 C53 1.400(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.340(14) . ?
C53 H53 0.9500 . ?
C54 C55 1.354(13) . ?
C54 H54 0.9500 . ?
C55 C56 1.387(10) . ?
C55 H55 0.9500 . ?
C56 C57 1.386(10) . ?
C56 H56 0.9500 . ?
C57 C58 1.511(8) . ?
C58 C59 1.398(9) . ?
C59 C60 1.395(9) . ?
C59 H59 0.9500 . ?
C60 C61 1.502(9) . ?
C61 C66 1.383(9) . ?
C61 C62 1.408(9) . ?
C62 C63 1.368(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.371(10) . ?
C63 H63 0.9500 . ?
C64 C65 1.401(11) . ?
C64 H64 0.9500 . ?
C65 C66 1.399(10) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.371(11) . ?
C67 C68 1.405(14) . ?
C67 H67 0.9500 . ?
C68 C69 1.370(17) . ?
C68 H68 0.9500 . ?
C69 C70 1.397(17) . ?
C69 H69 0.9500 . ?
C70 C71 1.383(12) . ?
C70 H70 0.9500 . ?
C71 C72 1.420(13) . ?
C71 H71 0.9500 . ?
C72 C73 1.489(11) . ?
C73 C74 1.414(10) . ?
C74 C75 1.369(10) . ?
C74 H74 0.9500 . ?
C75 C76 1.500(9) . ?
C76 C81 1.381(10) . ?
C76 C77 1.386(10) . ?
C77 C78 1.409(10) . ?
C77 H77 0.9500 . ?
C78 C79 1.383(11) . ?
C78 H78 0.9500 . ?
C79 C80 1.381(11) . ?
C79 H79 0.9500 . ?
C80 C81 1.392(10) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
O15 C84 1.407(11) . ?
O15 H15 0.8400 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
O16 C85 1.373(11) . ?
O16 H16A 0.8402 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
O17 C86 1.473(9) . ?
O17 H17 0.8400 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 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
N1 Cu1 N4 97.9(2) . . ?
N1 Cu1 O3 171.2(2) . . ?
N4 Cu1 O3 90.13(19) . . ?
N1 Cu1 O2 91.0(2) . . ?
N4 Cu1 O2 166.28(19) . . ?
O3 Cu1 O2 80.46(18) . . ?
N1 Cu1 O14 88.5(2) . . ?
N4 Cu1 O14 92.4(3) . . ?
O3 Cu1 O14 94.8(2) . . ?
O2 Cu1 O14 98.2(2) . . ?
N2 Ni1 N3 98.8(2) . . ?
N2 Ni1 O3 168.6(2) . . ?
N3 Ni1 O3 92.5(2) . . ?
N2 Ni1 O2 91.7(2) . . ?
N3 Ni1 O2 168.3(2) . . ?
O3 Ni1 O2 76.98(17) . . ?
N2 Ni1 O4 92.5(2) . 3_675 ?
N3 Ni1 O4 90.7(2) . 3_675 ?
O3 Ni1 O4 89.02(17) . 3_675 ?
O2 Ni1 O4 93.96(17) . 3_675 ?
N2 Ni1 O13 93.1(2) . . ?
N3 Ni1 O13 85.1(3) . . ?
O3 Ni1 O13 86.1(2) . . ?
O2 Ni1 O13 89.2(3) . . ?
O4 Ni1 O13 173.5(2) 3_675 . ?
N1 O1 H1 109.3 . . ?
C7 O2 Cu1 130.2(4) . . ?
C7 O2 Ni1 128.5(4) . . ?
Cu1 O2 Ni1 100.55(19) . . ?
C18 O3 Cu1 130.0(4) . . ?
C18 O3 Ni1 128.0(4) . . ?
Cu1 O3 Ni1 101.7(2) . . ?
N4 O4 Ni1 113.7(3) . 3_675 ?
C82 O13 Ni1 130.9(6) . . ?
C82 O13 H13 112.9 . . ?
Ni1 O13 H13 103.7 . . ?
C83 O14 Cu1 115.5(7) . . ?
C83 O14 H14 109.3 . . ?
Cu1 O14 H14 111.8 . . ?
C1 N1 O1 112.8(5) . . ?
C1 N1 Cu1 127.1(5) . . ?
O1 N1 Cu1 119.9(4) . . ?
C8 N2 C9 116.3(6) . . ?
C8 N2 Ni1 124.0(5) . . ?
C9 N2 Ni1 119.7(5) . . ?
C12 N3 C11 114.9(6) . . ?
C12 N3 Ni1 123.0(5) . . ?
C11 N3 Ni1 122.1(5) . . ?
C19 N4 O4 114.7(5) . . ?
C19 N4 Cu1 125.8(4) . . ?
O4 N4 Cu1 119.5(4) . . ?
N1 C1 C2 126.2(7) . . ?
N1 C1 H1A 116.9 . . ?
C2 C1 H1A 116.9 . . ?
C3 C2 C7 120.3(7) . . ?
C3 C2 C1 115.5(7) . . ?
C7 C2 C1 124.1(6) . . ?
C4 C3 C2 122.0(8) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C5 C4 C3 117.8(7) . . ?
C5 C4 C20 121.3(8) . . ?
C3 C4 C20 120.8(9) . . ?
C4 C5 C6 121.9(7) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C7 C6 C5 120.1(7) . . ?
C7 C6 C8 125.7(7) . . ?
C5 C6 C8 114.3(7) . . ?
O2 C7 C6 121.2(6) . . ?
O2 C7 C2 120.9(6) . . ?
C6 C7 C2 117.9(7) . . ?
N2 C8 C6 128.7(6) . . ?
N2 C8 H8 115.7 . . ?
C6 C8 H8 115.7 . . ?
N2 C9 C10 112.1(7) . . ?
N2 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N2 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 C11 114.7(9) . . ?
C9 C10 H10A 108.6 . . ?
C11 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
C11 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
N3 C11 C10 111.5(6) . . ?
N3 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
N3 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
N3 C12 C13 128.7(7) . . ?
N3 C12 H12 115.6 . . ?
C13 C12 H12 115.6 . . ?
C14 C13 C18 120.1(6) . . ?
C14 C13 C12 114.6(6) . . ?
C18 C13 C12 124.9(7) . . ?
C15 C14 C13 121.9(7) . . ?
C15 C14 H14A 119.0 . . ?
C13 C14 H14A 119.0 . . ?
C14 C15 C16 118.6(7) . . ?
C14 C15 C21 120.9(7) . . ?
C16 C15 C21 120.4(8) . . ?
C15 C16 C17 121.9(7) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C18 119.7(6) . . ?
C16 C17 C19 115.5(6) . . ?
C18 C17 C19 124.2(6) . . ?
O3 C18 C13 122.2(6) . . ?
O3 C18 C17 120.1(6) . . ?
C13 C18 C17 117.7(6) . . ?
N4 C19 C17 125.4(6) . . ?
N4 C19 H19 117.3 . . ?
C17 C19 H19 117.3 . . ?
C4 C20 H20A 109.5 . . ?
C4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O13 C82 H82A 109.5 . . ?
O13 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
O13 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O14 C83 H83A 109.5 . . ?
O14 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
O14 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O7 Ho1 O10 145.45(16) . . ?
O7 Ho1 O5 76.23(16) . . ?
O10 Ho1 O5 119.41(17) . . ?
O7 Ho1 O12 110.52(17) . . ?
O10 Ho1 O12 74.35(17) . . ?
O5 Ho1 O12 146.50(16) . . ?
O7 Ho1 O9 141.58(17) . . ?
O10 Ho1 O9 71.79(15) . . ?
O5 Ho1 O9 73.35(15) . . ?
O12 Ho1 O9 84.11(15) . . ?
O7 Ho1 O11 74.32(17) . . ?
O10 Ho1 O11 136.16(15) . . ?
O5 Ho1 O11 78.45(16) . . ?
O12 Ho1 O11 72.46(16) . . ?
O9 Ho1 O11 77.05(17) . . ?
O7 Ho1 O8 72.05(17) . . ?
O10 Ho1 O8 76.67(17) . . ?
O5 Ho1 O8 135.58(15) . . ?
O12 Ho1 O8 75.21(16) . . ?
O9 Ho1 O8 145.94(16) . . ?
O11 Ho1 O8 120.26(19) . . ?
O7 Ho1 O6 85.12(18) . . ?
O10 Ho1 O6 72.88(16) . . ?
O5 Ho1 O6 71.90(16) . . ?
O12 Ho1 O6 139.81(16) . . ?
O9 Ho1 O6 106.73(17) . . ?
O11 Ho1 O6 147.20(16) . . ?
O8 Ho1 O6 75.14(18) . . ?
C28 O5 Ho1 129.8(4) . . ?
C30 O6 Ho1 131.6(5) . . ?
C43 O7 Ho1 130.9(5) . . ?
C45 O8 Ho1 131.4(4) . . ?
C58 O9 Ho1 133.1(4) . . ?
C60 O10 Ho1 130.3(4) . . ?
C73 O11 Ho1 135.7(4) . . ?
C75 O12 Ho1 135.2(4) . . ?
C27 C22 C23 121.2(10) . . ?
C27 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 119.6(10) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C25 C24 C23 119.6(10) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 121.4(11) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C27 C26 C25 120.1(10) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C22 C27 C26 118.0(8) . . ?
C22 C27 C28 119.3(7) . . ?
C26 C27 C28 122.7(7) . . ?
O5 C28 C29 124.9(6) . . ?
O5 C28 C27 116.1(7) . . ?
C29 C28 C27 119.0(6) . . ?
C30 C29 C28 123.5(6) . . ?
C30 C29 H29 118.2 . . ?
C28 C29 H29 118.2 . . ?
O6 C30 C29 125.1(7) . . ?
O6 C30 C31 116.9(6) . . ?
C29 C30 C31 117.9(6) . . ?
C36 C31 C32 117.7(7) . . ?
C36 C31 C30 120.5(7) . . ?
C32 C31 C30 121.7(7) . . ?
C33 C32 C31 119.5(7) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C34 C33 C32 122.6(8) . . ?
C34 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
C33 C34 C35 118.3(8) . . ?
C33 C34 H34 120.9 . . ?
C35 C34 H34 120.9 . . ?
C36 C35 C34 120.7(8) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C31 121.1(8) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
C38 C37 C42 119.9(7) . . ?
C38 C37 H37 120.0 . . ?
C42 C37 H37 120.0 . . ?
C39 C38 C37 120.3(8) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 121.0(7) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C41 C40 C39 119.5(7) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 120.3(7) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C37 C42 C41 118.9(6) . . ?
C37 C42 C43 117.7(6) . . ?
C41 C42 C43 123.1(7) . . ?
O7 C43 C44 123.6(6) . . ?
O7 C43 C42 115.7(6) . . ?
C44 C43 C42 120.7(6) . . ?
C45 C44 C43 121.8(6) . . ?
C45 C44 H44 119.1 . . ?
C43 C44 H44 119.1 . . ?
O8 C45 C44 126.9(6) . . ?
O8 C45 C46 116.1(6) . . ?
C44 C45 C46 116.9(6) . . ?
C47 C46 C51 118.9(7) . . ?
C47 C46 C45 124.0(7) . . ?
C51 C46 C45 116.9(7) . . ?
C48 C47 C46 120.4(9) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C49 C48 C47 121.7(8) . . ?
C49 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
C48 C49 C50 119.2(8) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 H49 120.4 . . ?
C49 C50 C51 120.0(9) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 C46 119.7(8) . . ?
C50 C51 H51 120.2 . . ?
C46 C51 H51 120.2 . . ?
C57 C52 C53 118.0(9) . . ?
C57 C52 H52 121.0 . . ?
C53 C52 H52 121.0 . . ?
C54 C53 C52 121.6(9) . . ?
C54 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C53 C54 C55 120.1(8) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C56 121.2(9) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
C57 C56 C55 118.7(8) . . ?
C57 C56 H56 120.6 . . ?
C55 C56 H56 120.6 . . ?
C52 C57 C56 120.4(6) . . ?
C52 C57 C58 117.6(6) . . ?
C56 C57 C58 122.0(7) . . ?
O9 C58 C59 125.2(6) . . ?
O9 C58 C57 115.1(6) . . ?
C59 C58 C57 119.7(6) . . ?
C60 C59 C58 122.6(6) . . ?
C60 C59 H59 118.7 . . ?
C58 C59 H59 118.7 . . ?
O10 C60 C59 124.4(6) . . ?
O10 C60 C61 114.6(6) . . ?
C59 C60 C61 120.9(6) . . ?
C66 C61 C62 119.3(6) . . ?
C66 C61 C60 117.7(6) . . ?
C62 C61 C60 123.0(6) . . ?
C63 C62 C61 120.6(7) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C62 C63 C64 120.9(7) . . ?
C62 C63 H63 119.6 . . ?
C64 C63 H63 119.6 . . ?
C63 C64 C65 119.2(7) . . ?
C63 C64 H64 120.4 . . ?
C65 C64 H64 120.4 . . ?
C66 C65 C64 120.5(7) . . ?
C66 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
C61 C66 C65 119.4(7) . . ?
C61 C66 H66 120.3 . . ?
C65 C66 H66 120.3 . . ?
C72 C67 C68 122.8(11) . . ?
C72 C67 H67 118.6 . . ?
C68 C67 H67 118.6 . . ?
C69 C68 C67 117.4(11) . . ?
C69 C68 H68 121.3 . . ?
C67 C68 H68 121.3 . . ?
C68 C69 C70 122.2(11) . . ?
C68 C69 H69 118.9 . . ?
C70 C69 H69 118.9 . . ?
C71 C70 C69 119.1(13) . . ?
C71 C70 H70 120.5 . . ?
C69 C70 H70 120.5 . . ?
C70 C71 C72 120.4(10) . . ?
C70 C71 H71 119.8 . . ?
C72 C71 H71 119.8 . . ?
C67 C72 C71 117.9(9) . . ?
C67 C72 C73 119.6(9) . . ?
C71 C72 C73 122.4(7) . . ?
O11 C73 C74 124.2(7) . . ?
O11 C73 C72 117.5(7) . . ?
C74 C73 C72 118.3(7) . . ?
C75 C74 C73 124.2(7) . . ?
C75 C74 H74 117.9 . . ?
C73 C74 H74 117.9 . . ?
O12 C75 C74 125.4(6) . . ?
O12 C75 C76 113.9(6) . . ?
C74 C75 C76 120.7(7) . . ?
C81 C76 C77 118.9(6) . . ?
C81 C76 C75 119.8(6) . . ?
C77 C76 C75 121.3(7) . . ?
C76 C77 C78 121.2(7) . . ?
C76 C77 H77 119.4 . . ?
C78 C77 H77 119.4 . . ?
C79 C78 C77 118.6(8) . . ?
C79 C78 H78 120.7 . . ?
C77 C78 H78 120.7 . . ?
C80 C79 C78 120.5(7) . . ?
C80 C79 H79 119.7 . . ?
C78 C79 H79 119.7 . . ?
C79 C80 C81 120.3(8) . . ?
C79 C80 H80 119.9 . . ?
C81 C80 H80 119.9 . . ?
C76 C81 C80 120.5(7) . . ?
C76 C81 H81 119.7 . . ?
C80 C81 H81 119.7 . . ?
C84 O15 H15 109.5 . . ?
O15 C84 H84A 109.5 . . ?
O15 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
O15 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C85 O16 H16A 109.5 . . ?
O16 C85 H85A 109.5 . . ?
O16 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
O16 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C86 O17 H17 109.0 . . ?
O17 C86 H86A 109.5 . . ?
O17 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
O17 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 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
Ni1 O4 N4 C19 86.3(5) 3_675 . . . ?
Ni1 O4 N4 Cu1 -94.9(4) 3_675 . . . ?
O1 N1 C1 C2 179.2(7) . . . . ?
Cu1 N1 C1 C2 -5.2(11) . . . . ?
N1 C1 C2 C3 -174.0(7) . . . . ?
N1 C1 C2 C7 0.6(12) . . . . ?
C7 C2 C3 C4 -0.5(12) . . . . ?
C1 C2 C3 C4 174.3(7) . . . . ?
C2 C3 C4 C5 -1.7(12) . . . . ?
C2 C3 C4 C20 178.7(8) . . . . ?
C3 C4 C5 C6 3.2(12) . . . . ?
C20 C4 C5 C6 -177.2(7) . . . . ?
C4 C5 C6 C7 -2.5(11) . . . . ?
C4 C5 C6 C8 178.0(7) . . . . ?
Cu1 O2 C7 C6 171.5(5) . . . . ?
Ni1 O2 C7 C6 3.4(9) . . . . ?
Cu1 O2 C7 C2 -7.2(9) . . . . ?
Ni1 O2 C7 C2 -175.3(5) . . . . ?
C5 C6 C7 O2 -178.5(6) . . . . ?
C8 C6 C7 O2 0.9(10) . . . . ?
C5 C6 C7 C2 0.2(10) . . . . ?
C8 C6 C7 C2 179.6(6) . . . . ?
C3 C2 C7 O2 180.0(6) . . . . ?
C1 C2 C7 O2 5.7(11) . . . . ?
C3 C2 C7 C6 1.3(10) . . . . ?
C1 C2 C7 C6 -173.1(7) . . . . ?
C9 N2 C8 C6 178.1(7) . . . . ?
Ni1 N2 C8 C6 -3.8(10) . . . . ?
C7 C6 C8 N2 -0.7(11) . . . . ?
C5 C6 C8 N2 178.8(7) . . . . ?
C8 N2 C9 C10 143.8(8) . . . . ?
Ni1 N2 C9 C10 -34.3(10) . . . . ?
N2 C9 C10 C11 76.3(10) . . . . ?
C12 N3 C11 C10 -158.9(9) . . . . ?
Ni1 N3 C11 C10 23.1(12) . . . . ?
C9 C10 C11 N3 -69.1(11) . . . . ?
C11 N3 C12 C13 178.2(9) . . . . ?
Ni1 N3 C12 C13 -3.8(13) . . . . ?
N3 C12 C13 C14 -178.0(9) . . . . ?
N3 C12 C13 C18 -5.2(15) . . . . ?
C18 C13 C14 C15 -0.6(13) . . . . ?
C12 C13 C14 C15 172.5(9) . . . . ?
C13 C14 C15 C16 -2.0(14) . . . . ?
C13 C14 C15 C21 -178.3(9) . . . . ?
C14 C15 C16 C17 3.5(13) . . . . ?
C21 C15 C16 C17 179.8(8) . . . . ?
C15 C16 C17 C18 -2.2(11) . . . . ?
C15 C16 C17 C19 -173.9(7) . . . . ?
Cu1 O3 C18 C13 171.4(5) . . . . ?
Ni1 O3 C18 C13 -0.8(9) . . . . ?
Cu1 O3 C18 C17 -10.5(9) . . . . ?
Ni1 O3 C18 C17 177.3(4) . . . . ?
C14 C13 C18 O3 180.0(7) . . . . ?
C12 C13 C18 O3 7.6(12) . . . . ?
C14 C13 C18 C17 1.9(11) . . . . ?
C12 C13 C18 C17 -170.6(7) . . . . ?
C16 C17 C18 O3 -178.6(6) . . . . ?
C19 C17 C18 O3 -7.8(10) . . . . ?
C16 C17 C18 C13 -0.5(10) . . . . ?
C19 C17 C18 C13 170.4(6) . . . . ?
O4 N4 C19 C17 -170.3(6) . . . . ?
Cu1 N4 C19 C17 10.9(9) . . . . ?
C16 C17 C19 N4 178.7(6) . . . . ?
C18 C17 C19 N4 7.5(10) . . . . ?
C27 C22 C23 C24 1.1(13) . . . . ?
C22 C23 C24 C25 -2.6(15) . . . . ?
C23 C24 C25 C26 1.1(17) . . . . ?
C24 C25 C26 C27 1.9(16) . . . . ?
C23 C22 C27 C26 1.8(11) . . . . ?
C23 C22 C27 C28 -175.8(7) . . . . ?
C25 C26 C27 C22 -3.3(12) . . . . ?
C25 C26 C27 C28 174.3(8) . . . . ?
Ho1 O5 C28 C29 -37.3(10) . . . . ?
Ho1 O5 C28 C27 140.8(5) . . . . ?
C22 C27 C28 O5 -23.0(9) . . . . ?
C26 C27 C28 O5 159.4(7) . . . . ?
C22 C27 C28 C29 155.2(7) . . . . ?
C26 C27 C28 C29 -22.4(11) . . . . ?
O5 C28 C29 C30 4.1(12) . . . . ?
C27 C28 C29 C30 -174.0(7) . . . . ?
Ho1 O6 C30 C29 15.0(11) . . . . ?
Ho1 O6 C30 C31 -164.0(5) . . . . ?
C28 C29 C30 O6 7.0(12) . . . . ?
C28 C29 C30 C31 -173.9(7) . . . . ?
O6 C30 C31 C36 29.6(10) . . . . ?
C29 C30 C31 C36 -149.6(7) . . . . ?
O6 C30 C31 C32 -150.4(7) . . . . ?
C29 C30 C31 C32 30.4(11) . . . . ?
C36 C31 C32 C33 0.4(12) . . . . ?
C30 C31 C32 C33 -179.6(7) . . . . ?
C31 C32 C33 C34 0.1(14) . . . . ?
C32 C33 C34 C35 -0.6(14) . . . . ?
C33 C34 C35 C36 0.7(13) . . . . ?
C34 C35 C36 C31 -0.2(13) . . . . ?
C32 C31 C36 C35 -0.3(12) . . . . ?
C30 C31 C36 C35 179.7(7) . . . . ?
C42 C37 C38 C39 2.2(13) . . . . ?
C37 C38 C39 C40 -0.7(14) . . . . ?
C38 C39 C40 C41 -0.7(13) . . . . ?
C39 C40 C41 C42 0.6(12) . . . . ?
C38 C37 C42 C41 -2.2(11) . . . . ?
C38 C37 C42 C43 172.1(7) . . . . ?
C40 C41 C42 C37 0.8(11) . . . . ?
C40 C41 C42 C43 -173.2(7) . . . . ?
Ho1 O7 C43 C44 43.5(11) . . . . ?
Ho1 O7 C43 C42 -136.8(6) . . . . ?
C37 C42 C43 O7 -18.3(11) . . . . ?
C41 C42 C43 O7 155.7(7) . . . . ?
C37 C42 C43 C44 161.4(8) . . . . ?
C41 C42 C43 C44 -24.6(12) . . . . ?
O7 C43 C44 C45 -13.8(13) . . . . ?
C42 C43 C44 C45 166.5(7) . . . . ?
Ho1 O8 C45 C44 -15.7(13) . . . . ?
Ho1 O8 C45 C46 161.0(5) . . . . ?
C43 C44 C45 O8 0.6(14) . . . . ?
C43 C44 C45 C46 -176.1(7) . . . . ?
O8 C45 C46 C47 143.0(7) . . . . ?
C44 C45 C46 C47 -39.9(11) . . . . ?
O8 C45 C46 C51 -41.3(10) . . . . ?
C44 C45 C46 C51 135.8(8) . . . . ?
C51 C46 C47 C48 -1.0(11) . . . . ?
C45 C46 C47 C48 174.6(7) . . . . ?
C46 C47 C48 C49 0.6(13) . . . . ?
C47 C48 C49 C50 -1.4(14) . . . . ?
C48 C49 C50 C51 2.6(14) . . . . ?
C49 C50 C51 C46 -3.1(13) . . . . ?
C47 C46 C51 C50 2.2(12) . . . . ?
C45 C46 C51 C50 -173.7(7) . . . . ?
C57 C52 C53 C54 -2.9(12) . . . . ?
C52 C53 C54 C55 1.1(14) . . . . ?
C53 C54 C55 C56 0.3(13) . . . . ?
C54 C55 C56 C57 0.1(12) . . . . ?
C53 C52 C57 C56 3.2(11) . . . . ?
C53 C52 C57 C58 -174.3(6) . . . . ?
C55 C56 C57 C52 -1.9(10) . . . . ?
C55 C56 C57 C58 175.5(7) . . . . ?
Ho1 O9 C58 C59 12.2(11) . . . . ?
Ho1 O9 C58 C57 -168.7(4) . . . . ?
C52 C57 C58 O9 24.4(9) . . . . ?
C56 C57 C58 O9 -153.0(6) . . . . ?
C52 C57 C58 C59 -156.4(7) . . . . ?
C56 C57 C58 C59 26.2(10) . . . . ?
O9 C58 C59 C60 10.2(11) . . . . ?
C57 C58 C59 C60 -168.9(7) . . . . ?
Ho1 O10 C60 C59 -36.0(10) . . . . ?
Ho1 O10 C60 C61 139.9(5) . . . . ?
C58 C59 C60 O10 1.9(12) . . . . ?
C58 C59 C60 C61 -173.9(7) . . . . ?
O10 C60 C61 C66 -27.3(9) . . . . ?
C59 C60 C61 C66 148.8(7) . . . . ?
O10 C60 C61 C62 155.2(7) . . . . ?
C59 C60 C61 C62 -28.6(10) . . . . ?
C66 C61 C62 C63 2.1(10) . . . . ?
C60 C61 C62 C63 179.6(7) . . . . ?
C61 C62 C63 C64 -3.6(11) . . . . ?
C62 C63 C64 C65 3.0(11) . . . . ?
C63 C64 C65 C66 -0.9(12) . . . . ?
C62 C61 C66 C65 -0.1(10) . . . . ?
C60 C61 C66 C65 -177.6(6) . . . . ?
C64 C65 C66 C61 -0.5(11) . . . . ?
C72 C67 C68 C69 5.6(16) . . . . ?
C67 C68 C69 C70 -3.4(18) . . . . ?
C68 C69 C70 C71 0.1(18) . . . . ?
C69 C70 C71 C72 1.3(16) . . . . ?
C68 C67 C72 C71 -4.3(14) . . . . ?
C68 C67 C72 C73 175.9(9) . . . . ?
C70 C71 C72 C67 0.7(14) . . . . ?
C70 C71 C72 C73 -179.5(9) . . . . ?
Ho1 O11 C73 C74 -17.0(11) . . . . ?
Ho1 O11 C73 C72 166.6(5) . . . . ?
C67 C72 C73 O11 37.5(10) . . . . ?
C71 C72 C73 O11 -142.4(8) . . . . ?
C67 C72 C73 C74 -139.2(8) . . . . ?
C71 C72 C73 C74 41.0(11) . . . . ?
O11 C73 C74 C75 0.3(12) . . . . ?
C72 C73 C74 C75 176.7(7) . . . . ?
Ho1 O12 C75 C74 8.3(11) . . . . ?
Ho1 O12 C75 C76 -171.6(4) . . . . ?
C73 C74 C75 O12 3.8(12) . . . . ?
C73 C74 C75 C76 -176.3(7) . . . . ?
O12 C75 C76 C81 36.2(9) . . . . ?
C74 C75 C76 C81 -143.7(7) . . . . ?
O12 C75 C76 C77 -142.2(7) . . . . ?
C74 C75 C76 C77 37.8(10) . . . . ?
C81 C76 C77 C78 -0.1(12) . . . . ?
C75 C76 C77 C78 178.4(7) . . . . ?
C76 C77 C78 C79 0.3(13) . . . . ?
C77 C78 C79 C80 0.2(13) . . . . ?
C78 C79 C80 C81 -0.9(13) . . . . ?
C77 C76 C81 C80 -0.6(11) . . . . ?
C75 C76 C81 C80 -179.1(6) . . . . ?
C79 C80 C81 C76 1.1(12) . . . . ?

_refine_diff_density_max         2.797
_refine_diff_density_min         -2.024
_refine_diff_density_rms         0.122

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1551449'
_audit_update_record             
;
2017-08-18 deposited with the CCDC.
2017-08-22 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT420_3                   
;
PROBLEM: D-H Without Acceptor O17 - H17 .. Please Check
RESPONSE:The hydroxyl acts as donor and participates in a weak intermolecualar
hydrogen bonding with methanol oxygen acceptor  
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C172 H170 Cu2 Dy2 N8 Ni2 O34'
_chemical_formula_weight         3462.65

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'
Cu Cu 0.3201 1.2651 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.2908(17)
_cell_length_b                   22.264(2)
_cell_length_c                   21.455(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.966(7)
_cell_angle_gamma                90
_cell_volume                     8015.2(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8956
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      22.90

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'yellow brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_F_000             3552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.488
_shelx_estimated_absorpt_T_min   0.786
_shelx_estimated_absorpt_T_max   0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4495
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47102
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.339
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             15723
_reflns_number_gt                10246
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0837P)²+18.6367P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15723
_refine_ls_number_parameters     998
_refine_ls_number_restraints     110
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0672
_refine_ls_wR_factor_ref         0.1914
_refine_ls_wR_factor_gt          0.1774
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      19.504
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.07112(5) 0.99520(4) 0.56883(4) 0.0568(2) Uani 1 1 d . . . . .
Ni1 Ni 0.92177(6) 0.98127(5) 0.62091(5) 0.0651(3) Uani 1 1 d . U . . .
O1 O 1.2075(3) 1.0573(3) 0.5440(3) 0.0889(19) Uani 1 1 d . . . . .
H1 H 1.1967 1.0315 0.5159 0.133 Uiso 1 1 d R U . . .
O2 O 1.0165(3) 1.0368(2) 0.6260(2) 0.0645(13) Uani 1 1 d . . . . .
O3 O 0.9864(3) 0.9377(2) 0.5684(2) 0.0622(13) Uani 1 1 d . . . . .
O4 O 1.1468(3) 0.9791(2) 0.4644(2) 0.0592(12) Uani 1 1 d . . . . .
O13 O 0.9928(4) 0.9301(3) 0.6992(3) 0.0970(13) Uani 1 1 d D U . . .
H13 H 1.0179 0.9053 0.6813 0.145 Uiso 1 1 d R U . . .
O14 O 1.1617(6) 0.9415(5) 0.6559(5) 0.159(4) Uani 1 1 d D U . . .
H14 H 1.1888 0.9691 0.6784 0.238 Uiso 1 1 d DR U . . .
N1 N 1.1458(4) 1.0608(3) 0.5757(3) 0.0667(17) Uani 1 1 d . . . . .
N2 N 0.8754(4) 1.0360(4) 0.6762(3) 0.0760(19) Uani 1 1 d . . . . .
N3 N 0.8447(5) 0.9130(4) 0.6139(4) 0.087(2) Uani 1 1 d . . . . .
N4 N 1.1013(3) 0.9509(3) 0.4998(3) 0.0555(14) Uani 1 1 d . . . . .
C1 C 1.1511(5) 1.1085(4) 0.6106(4) 0.078(2) Uani 1 1 d . . . . .
H1A H 1.1933 1.1346 0.6109 0.094 Uiso 1 1 calc R U . . .
C2 C 1.0965(5) 1.1245(4) 0.6495(4) 0.075(2) Uani 1 1 d . . . . .
C3 C 1.1110(7) 1.1803(4) 0.6809(5) 0.101(3) Uani 1 1 d . . . . .
H3 H 1.1563 1.2018 0.6786 0.121 Uiso 1 1 calc R U . . .
C4 C 1.0594(7) 1.2045(5) 0.7158(5) 0.091(3) Uani 1 1 d . . . . .
C5 C 0.9937(7) 1.1710(4) 0.7175(4) 0.086(3) Uani 1 1 d . . . . .
H5 H 0.9576 1.1869 0.7389 0.103 Uiso 1 1 calc R U . . .
C6 C 0.9774(5) 1.1151(4) 0.6897(4) 0.071(2) Uani 1 1 d . . . . .
C7 C 1.0304(5) 1.0901(4) 0.6538(4) 0.0645(19) Uani 1 1 d . . . . .
C8 C 0.9060(6) 1.0865(5) 0.6984(4) 0.081(3) Uani 1 1 d . . . . .
H8 H 0.8783 1.1074 0.7236 0.098 Uiso 1 1 calc R U . . .
C9 C 0.8010(7) 1.0159(6) 0.6948(6) 0.121(3) Uani 1 1 d . U . . .
H9A H 0.8160 0.9924 0.7339 0.145 Uiso 1 1 calc R U . . .
H9B H 0.7724 1.0510 0.7039 0.145 Uiso 1 1 calc R U . . .
C10 C 0.7478(9) 0.9802(7) 0.6454(7) 0.142(4) Uani 1 1 d . U . . .
H10A H 0.7430 0.9996 0.6042 0.170 Uiso 1 1 calc R U . . .
H10B H 0.6953 0.9798 0.6542 0.170 Uiso 1 1 calc R U . . .
C11 C 0.7738(7) 0.9173(5) 0.6407(6) 0.115(3) Uani 1 1 d . U . . .
H11A H 0.7858 0.8992 0.6831 0.138 Uiso 1 1 calc R U . . .
H11B H 0.7304 0.8947 0.6137 0.138 Uiso 1 1 calc R U . . .
C12 C 0.8555(5) 0.8608(4) 0.5894(5) 0.081(3) Uani 1 1 d . . . . .
H12 H 0.8193 0.8308 0.5927 0.098 Uiso 1 1 calc R U . . .
C13 C 0.9176(5) 0.8444(4) 0.5576(4) 0.072(2) Uani 1 1 d . . . . .
C14 C 0.9106(6) 0.7858(4) 0.5326(5) 0.083(3) Uani 1 1 d . . . . .
H14A H 0.8723 0.7607 0.5426 0.099 Uiso 1 1 calc R U . . .
C15 C 0.9561(6) 0.7639(4) 0.4950(5) 0.084(3) Uani 1 1 d . . . . .
C16 C 1.0161(5) 0.8008(3) 0.4840(5) 0.074(2) Uani 1 1 d . . . . .
H16 H 1.0506 0.7860 0.4604 0.088 Uiso 1 1 calc R U . . .
C0AA C 1.0261(4) 0.8594(3) 0.5072(4) 0.0593(18) Uani 1 1 d . . . . .
C18 C 0.9772(4) 0.8816(3) 0.5461(3) 0.0557(17) Uani 1 1 d . . . . .
C19 C 1.0833(4) 0.8966(3) 0.4848(3) 0.0559(17) Uani 1 1 d . . . . .
H19 H 1.1093 0.8786 0.4564 0.067 Uiso 1 1 calc R U . . .
C20 C 1.0788(10) 1.2655(5) 0.7466(7) 0.144(5) Uani 1 1 d . . . . .
H20A H 1.1159 1.2609 0.7875 0.216 Uiso 1 1 calc R U . . .
H20B H 1.0309 1.2839 0.7524 0.216 Uiso 1 1 calc R U . . .
H20C H 1.1021 1.2903 0.7194 0.216 Uiso 1 1 calc R U . . .
C21 C 0.9464(7) 0.7017(4) 0.4721(7) 0.121(5) Uani 1 1 d . . . . .
H21A H 0.9030 0.6994 0.4346 0.181 Uiso 1 1 calc R U . . .
H21B H 0.9353 0.6764 0.5051 0.181 Uiso 1 1 calc R U . . .
H21C H 0.9945 0.6884 0.4615 0.181 Uiso 1 1 calc R U . . .
C82 C 1.0217(8) 0.9437(7) 0.7625(4) 0.141(5) Uani 1 1 d D . . . .
H82A H 0.9798 0.9400 0.7846 0.212 Uiso 1 1 calc R U . . .
H82B H 1.0416 0.9842 0.7665 0.212 Uiso 1 1 calc R U . . .
H82C H 1.0641 0.9165 0.7811 0.212 Uiso 1 1 calc R U . . .
C83 C 1.2136(11) 0.8960(8) 0.6447(10) 0.219(8) Uani 1 1 d D U . . .
H83A H 1.2396 0.9091 0.6123 0.329 Uiso 1 1 calc R U . . .
H83B H 1.1836 0.8602 0.6304 0.329 Uiso 1 1 calc R U . . .
H83C H 1.2529 0.8877 0.6837 0.329 Uiso 1 1 calc R U . . .
Dy1 Dy 0.27212(2) 0.80938(2) 0.18331(2) 0.05676(13) Uani 1 1 d . . . . .
O5 O 0.2233(3) 0.8076(3) 0.2755(2) 0.0655(13) Uani 1 1 d . . . . .
O6 O 0.3639(3) 0.8629(3) 0.2672(2) 0.0722(15) Uani 1 1 d . . . . .
O7 O 0.3288(3) 0.7231(3) 0.2368(3) 0.0697(14) Uani 1 1 d . . . . .
O8 O 0.3979(3) 0.7938(3) 0.1611(2) 0.0749(16) Uani 1 1 d . . . . .
O9 O 0.1728(3) 0.7350(3) 0.1567(3) 0.0720(15) Uani 1 1 d . . . . .
O10 O 0.2447(3) 0.7918(3) 0.0717(2) 0.0683(14) Uani 1 1 d . . . . .
O11 O 0.1547(3) 0.8664(2) 0.1602(2) 0.0654(13) Uani 1 1 d . . . . .
O12 O 0.2972(3) 0.9010(2) 0.1390(2) 0.0676(14) Uani 1 1 d . . . . .
C22 C 0.1630(7) 0.7237(6) 0.3443(6) 0.112(3) Uani 1 1 d . U . . .
H22 H 0.1469 0.7227 0.2997 0.134 Uiso 1 1 calc R U . . .
C23 C 0.1289(8) 0.6839(7) 0.3809(8) 0.136(3) Uani 1 1 d . U . . .
H23 H 0.0911 0.6559 0.3610 0.163 Uiso 1 1 calc R U . . .
C24 C 0.1516(9) 0.6872(7) 0.4444(8) 0.139(4) Uani 1 1 d . U . . .
H24 H 0.1286 0.6606 0.4680 0.167 Uiso 1 1 calc R U . . .
C25 C 0.2030(9) 0.7244(8) 0.4755(7) 0.143(3) Uani 1 1 d . U . . .
H25 H 0.2173 0.7242 0.5201 0.172 Uiso 1 1 calc R U . . .
C26 C 0.2375(7) 0.7661(6) 0.4400(6) 0.121(3) Uani 1 1 d . U . . .
H26 H 0.2725 0.7953 0.4615 0.146 Uiso 1 1 calc R U . . .
C27 C 0.2195(6) 0.7636(5) 0.3741(5) 0.096(3) Uani 1 1 d . U . . .
C28 C 0.2592(5) 0.8021(4) 0.3335(4) 0.067(2) Uani 1 1 d . . . . .
C29 C 0.3334(5) 0.8259(4) 0.3617(4) 0.074(2) Uani 1 1 d . . . . .
H29 H 0.3535 0.8207 0.4057 0.089 Uiso 1 1 calc R U . . .
C30 C 0.3801(5) 0.8579(4) 0.3271(4) 0.065(2) Uani 1 1 d . . . . .
C31 C 0.4557(5) 0.8855(4) 0.3629(4) 0.069(2) Uani 1 1 d . . . . .
C32 C 0.4667(6) 0.9045(5) 0.4260(5) 0.102(3) Uani 1 1 d . . . . .
H32 H 0.4258 0.8994 0.4469 0.122 Uiso 1 1 calc R U . . .
C33 C 0.5382(8) 0.9311(7) 0.4588(6) 0.128(4) Uani 1 1 d . . . . .
H33 H 0.5440 0.9444 0.5008 0.153 Uiso 1 1 calc R U . . .
C34 C 0.5984(8) 0.9376(6) 0.4301(8) 0.120(4) Uani 1 1 d . . . . .
H34 H 0.6461 0.9550 0.4521 0.144 Uiso 1 1 calc R U . . .
C35 C 0.5893(6) 0.9188(5) 0.3694(7) 0.104(3) Uani 1 1 d . . . . .
H35 H 0.6311 0.9243 0.3496 0.125 Uiso 1 1 calc R U . . .
C36 C 0.5189(6) 0.8910(5) 0.3343(5) 0.088(3) Uani 1 1 d . . . . .
H36 H 0.5150 0.8768 0.2929 0.106 Uiso 1 1 calc R U . . .
C37 C 0.3433(5) 0.6486(4) 0.3399(4) 0.080(2) Uani 1 1 d . . . . .
H37 H 0.2962 0.6463 0.3080 0.096 Uiso 1 1 calc R U . . .
C38 C 0.3480(7) 0.6227(5) 0.3986(5) 0.099(3) Uani 1 1 d . . . . .
H38 H 0.3034 0.6033 0.4061 0.118 Uiso 1 1 calc R U . . .
C39 C 0.4156(7) 0.6243(5) 0.4462(5) 0.098(3) Uani 1 1 d . . . . .
H39 H 0.4177 0.6070 0.4860 0.118 Uiso 1 1 calc R U . . .
C40 C 0.4805(6) 0.6522(5) 0.4340(4) 0.090(3) Uani 1 1 d . . . . .
H40 H 0.5275 0.6532 0.4662 0.108 Uiso 1 1 calc R U . . .
C41 C 0.4794(6) 0.6789(4) 0.3761(4) 0.077(2) Uani 1 1 d . . . . .
H41 H 0.5250 0.6971 0.3691 0.092 Uiso 1 1 calc R U . . .
C42 C 0.4092(5) 0.6784(3) 0.3284(4) 0.0605(19) Uani 1 1 d . . . . .
C43 C 0.4002(5) 0.7117(4) 0.2657(4) 0.065(2) Uani 1 1 d . . . . .
C44 C 0.4656(5) 0.7286(4) 0.2444(4) 0.080(3) Uani 1 1 d . . . . .
H44 H 0.5151 0.7128 0.2648 0.096 Uiso 1 1 calc R U . . .
C45 C 0.4611(5) 0.7691(4) 0.1923(4) 0.074(2) Uani 1 1 d . . . . .
C46 C 0.5359(5) 0.7827(4) 0.1730(3) 0.069(2) Uani 1 1 d . . . . .
C47 C 0.5950(5) 0.7411(5) 0.1730(4) 0.088(3) Uani 1 1 d . . . . .
H47 H 0.5884 0.7014 0.1839 0.106 Uiso 1 1 calc R U . . .
C48 C 0.6648(6) 0.7590(7) 0.1564(5) 0.108(4) Uani 1 1 d . . . . .
H48 H 0.7039 0.7306 0.1551 0.130 Uiso 1 1 calc R U . . .
C49 C 0.6766(8) 0.8174(7) 0.1421(6) 0.121(4) Uani 1 1 d . . . . .
H49 H 0.7234 0.8295 0.1317 0.145 Uiso 1 1 calc R U . . .
C50 C 0.6188(8) 0.8568(7) 0.1435(7) 0.145(6) Uani 1 1 d . . . . .
H50 H 0.6266 0.8968 0.1342 0.174 Uiso 1 1 calc R U . . .
C51 C 0.5489(6) 0.8413(6) 0.1578(5) 0.106(4) Uani 1 1 d . . . . .
H51 H 0.5100 0.8702 0.1573 0.127 Uiso 1 1 calc R U . . .
C52 C 0.0717(9) 0.6360(5) 0.1618(6) 0.119(4) Uani 1 1 d . . . . .
H52 H 0.1223 0.6334 0.1892 0.143 Uiso 1 1 calc R U . . .
C53 C 0.0108(13) 0.5964(8) 0.1692(9) 0.157(6) Uani 1 1 d . . . . .
H53 H 0.0207 0.5658 0.1995 0.188 Uiso 1 1 calc R U . . .
C54 C -0.0659(14) 0.6052(10) 0.1285(10) 0.175(8) Uani 1 1 d . . . . .
H54 H -0.1074 0.5806 0.1339 0.210 Uiso 1 1 calc R U . . .
C55 C -0.0810(11) 0.6463(10) 0.0838(8) 0.180(8) Uani 1 1 d . . . . .
H55 H -0.1321 0.6493 0.0573 0.216 Uiso 1 1 calc R U . . .
C56 C -0.0213(8) 0.6866(7) 0.0746(6) 0.133(5) Uani 1 1 d . . . . .
H56 H -0.0329 0.7169 0.0440 0.160 Uiso 1 1 calc R U . . .
C57 C 0.0554(7) 0.6791(5) 0.1131(5) 0.089(3) Uani 1 1 d . . . . .
C58 C 0.1241(5) 0.7185(3) 0.1060(4) 0.067(2) Uani 1 1 d . . . . .
C59 C 0.1295(6) 0.7331(4) 0.0442(4) 0.074(2) Uani 1 1 d . . . . .
H59 H 0.0897 0.7191 0.0101 0.089 Uiso 1 1 calc R U . . .
C60 C 0.1891(5) 0.7665(3) 0.0303(3) 0.0597(18) Uani 1 1 d . . . . .
C61 C 0.1936(5) 0.7771(4) -0.0379(3) 0.067(2) Uani 1 1 d . . . . .
C62 C 0.1725(6) 0.7313(4) -0.0837(4) 0.080(2) Uani 1 1 d . . . . .
H62 H 0.1559 0.6940 -0.0724 0.095 Uiso 1 1 calc R U . . .
C63 C 0.1769(6) 0.7428(6) -0.1469(4) 0.099(3) Uani 1 1 d . . . . .
H63 H 0.1618 0.7135 -0.1784 0.118 Uiso 1 1 calc R U . . .
C64 C 0.2041(6) 0.7984(6) -0.1625(5) 0.101(4) Uani 1 1 d . . . . .
H64 H 0.2073 0.8062 -0.2044 0.122 Uiso 1 1 calc R U . . .
C65 C 0.2258(7) 0.8407(6) -0.1170(4) 0.100(3) Uani 1 1 d . . . . .
H65 H 0.2462 0.8771 -0.1272 0.119 Uiso 1 1 calc R U . . .
C66 C 0.2183(6) 0.8310(5) -0.0558(4) 0.082(3) Uani 1 1 d . . . . .
H66 H 0.2303 0.8619 -0.0259 0.098 Uiso 1 1 calc R U . . .
C67 C -0.0077(5) 0.8801(6) 0.1290(4) 0.103(4) Uani 1 1 d . . . . .
H67 H 0.0114 0.8415 0.1402 0.123 Uiso 1 1 calc R U . . .
C68 C -0.0857(6) 0.8952(9) 0.1272(6) 0.141(6) Uani 1 1 d . . . . .
H68 H -0.1190 0.8666 0.1387 0.170 Uiso 1 1 calc R U . . .
C69 C -0.1151(7) 0.9511(10) 0.1091(6) 0.149(7) Uani 1 1 d . . . . .
H69 H -0.1678 0.9602 0.1082 0.179 Uiso 1 1 calc R U . . .
C70 C -0.0676(7) 0.9935(7) 0.0926(5) 0.125(5) Uani 1 1 d . . . . .
H70 H -0.0872 1.0318 0.0805 0.150 Uiso 1 1 calc R U . . .
C71 C 0.0123(5) 0.9785(5) 0.0939(4) 0.088(3) Uani 1 1 d . . . . .
H71 H 0.0450 1.0068 0.0811 0.106 Uiso 1 1 calc R U . . .
C72 C 0.0415(4) 0.9240(4) 0.1135(3) 0.065(2) Uani 1 1 d . . . . .
C73 C 0.1280(4) 0.9077(4) 0.1200(3) 0.0575(18) Uani 1 1 d . . . . .
C74 C 0.1730(4) 0.9377(4) 0.0840(3) 0.0591(18) Uani 1 1 d . . . . .
H74 H 0.1469 0.9630 0.0511 0.071 Uiso 1 1 calc R U . . .
C75 C 0.2540(4) 0.9314(3) 0.0948(3) 0.0580(18) Uani 1 1 d . . . . .
C76 C 0.2989(4) 0.9620(3) 0.0513(3) 0.0544(17) Uani 1 1 d . . . . .
C77 C 0.2743(5) 1.0140(4) 0.0179(4) 0.071(2) Uani 1 1 d . . . . .
H77 H 0.2282 1.0331 0.0227 0.085 Uiso 1 1 calc R U . . .
C78 C 0.3168(6) 1.0381(4) -0.0222(5) 0.087(3) Uani 1 1 d . . . . .
H78 H 0.2997 1.0737 -0.0439 0.105 Uiso 1 1 calc R U . . .
C79 C 0.3834(6) 1.0106(5) -0.0306(5) 0.091(3) Uani 1 1 d . . . . .
H79 H 0.4121 1.0275 -0.0577 0.110 Uiso 1 1 calc R U . . .
C80 C 0.4091(6) 0.9571(5) 0.0013(5) 0.091(3) Uani 1 1 d . . . . .
H80 H 0.4537 0.9371 -0.0053 0.109 Uiso 1 1 calc R U . . .
C81 C 0.3669(5) 0.9347(4) 0.0425(4) 0.069(2) Uani 1 1 d . . . . .
H81 H 0.3848 0.8998 0.0653 0.083 Uiso 1 1 calc R U . . .
O15 O 0.9266(6) 0.5086(4) 0.2965(6) 0.157(4) Uani 1 1 d D U . . .
H15 H 0.9652 0.4862 0.3069 0.236 Uiso 1 1 calc R U . . .
C84 C 0.9436(10) 0.5636(5) 0.3297(8) 0.162(5) Uani 1 1 d D U . . .
H84A H 0.9973 0.5631 0.3554 0.243 Uiso 1 1 calc R U . . .
H84B H 0.9075 0.5692 0.3570 0.243 Uiso 1 1 calc R U . . .
H84C H 0.9374 0.5960 0.2994 0.243 Uiso 1 1 calc R U . . .
O16 O 0.4283(6) 0.9708(4) 0.2109(5) 0.143(3) Uani 1 1 d D U . . .
H16A H 0.4254 0.9456 0.2381 0.214 Uiso 1 1 d R U . . .
C85 C 0.3630(12) 1.0131(10) 0.2036(13) 0.269(11) Uani 1 1 d D U . . .
H85A H 0.3158 0.9922 0.2074 0.403 Uiso 1 1 d R U . . .
H85B H 0.3537 1.0318 0.1622 0.403 Uiso 1 1 d R U . . .
H85C H 0.3762 1.0433 0.2365 0.403 Uiso 1 1 d R U . . .
C86 C 0.2319(11) 0.0314(14) 0.7795(8) 0.256(9) Uani 1 1 d D U . . .
H86A H 0.2099 0.0712 0.7742 0.385 Uiso 1 1 calc R U . . .
H86B H 0.2667 0.0276 0.8216 0.385 Uiso 1 1 calc R U . . .
H86C H 0.1895 0.0026 0.7746 0.385 Uiso 1 1 calc R U . . .
O17 O 0.2755(7) 0.0208(9) 0.7325(6) 0.244(7) Uani 1 1 d D U . . .
H17 H 0.3042 0.0469 0.7233 0.367 Uiso 1 1 d DR 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
Cu1 N1 1.932(7) . ?
Cu1 O3 1.945(5) . ?
Cu1 N4 1.952(6) . ?
Cu1 O2 1.953(5) . ?
Ni1 N2 1.998(7) . ?
Ni1 N3 2.003(8) . ?
Ni1 O3 2.017(5) . ?
Ni1 O2 2.034(5) . ?
Ni1 O4 2.119(5) 3_776 ?
Ni1 O13 2.152(6) . ?
O1 N1 1.398(8) . ?
O1 H1 0.8203 . ?
O2 C7 1.323(9) . ?
O3 C18 1.332(8) . ?
O4 N4 1.371(7) . ?
O4 Ni1 2.119(5) 3_776 ?
O13 C82 1.365(8) . ?
O13 H13 0.8495 . ?
O14 C83 1.413(9) . ?
O14 H14 0.8495 . ?
N1 C1 1.291(10) . ?
N2 C8 1.283(12) . ?
N2 C9 1.505(12) . ?
N3 C12 1.306(11) . ?
N3 C11 1.478(11) . ?
N4 C19 1.272(9) . ?
C1 C2 1.448(12) . ?
C1 H1A 0.9300 . ?
C2 C7 1.396(12) . ?
C2 C3 1.407(12) . ?
C3 C4 1.403(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.366(15) . ?
C4 C20 1.512(14) . ?
C5 C6 1.380(12) . ?
C5 H5 0.9300 . ?
C6 C8 1.442(13) . ?
C6 C7 1.443(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.459(18) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.480(17) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.452(11) . ?
C12 H12 0.9300 . ?
C13 C18 1.390(10) . ?
C13 C14 1.405(12) . ?
C14 C15 1.348(12) . ?
C14 H14A 0.9300 . ?
C15 C16 1.388(12) . ?
C15 C21 1.466(13) . ?
C16 C0AA 1.392(11) . ?
C16 H16 0.9300 . ?
C0AA C18 1.413(10) . ?
C0AA C19 1.457(10) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
Dy1 O7 2.328(5) . ?
Dy1 O5 2.330(5) . ?
Dy1 O12 2.334(5) . ?
Dy1 O11 2.344(5) . ?
Dy1 O9 2.354(6) . ?
Dy1 O10 2.359(5) . ?
Dy1 O8 2.361(5) . ?
Dy1 O6 2.409(6) . ?
O5 C28 1.255(9) . ?
O6 C30 1.251(8) . ?
O7 C43 1.266(9) . ?
O8 C45 1.263(9) . ?
O9 C58 1.260(10) . ?
O10 C60 1.273(9) . ?
O11 C73 1.268(8) . ?
O12 C75 1.256(8) . ?
C22 C27 1.360(16) . ?
C22 C23 1.403(16) . ?
C22 H22 0.9300 . ?
C23 C24 1.33(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.28(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.420(16) . ?
C25 H25 0.9300 . ?
C26 C27 1.375(15) . ?
C26 H26 0.9300 . ?
C27 C28 1.501(12) . ?
C28 C29 1.386(12) . ?
C29 C30 1.415(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.480(11) . ?
C31 C36 1.382(12) . ?
C31 C32 1.387(13) . ?
C32 C33 1.399(16) . ?
C32 H32 0.9300 . ?
C33 C34 1.337(17) . ?
C33 H33 0.9300 . ?
C34 C35 1.343(16) . ?
C34 H34 0.9300 . ?
C35 C36 1.410(15) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.370(12) . ?
C37 C42 1.393(11) . ?
C37 H37 0.9300 . ?
C38 C39 1.354(14) . ?
C38 H38 0.9300 . ?
C39 C40 1.362(14) . ?
C39 H39 0.9300 . ?
C40 C41 1.373(12) . ?
C40 H40 0.9300 . ?
C41 C42 1.387(11) . ?
C41 H41 0.9300 . ?
C42 C43 1.509(10) . ?
C43 C44 1.372(11) . ?
C44 C45 1.424(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.481(11) . ?
C46 C51 1.376(14) . ?
C46 C47 1.378(11) . ?
C47 C48 1.397(13) . ?
C47 H47 0.9300 . ?
C48 C49 1.363(17) . ?
C48 H48 0.9300 . ?
C49 C50 1.336(17) . ?
C49 H49 0.9300 . ?
C50 C51 1.361(15) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C57 1.397(15) . ?
C52 C53 1.411(19) . ?
C52 H52 0.9300 . ?
C53 C54 1.41(2) . ?
C53 H53 0.9300 . ?
C54 C55 1.31(2) . ?
C54 H54 0.9300 . ?
C55 C56 1.416(18) . ?
C55 H55 0.9300 . ?
C56 C57 1.392(16) . ?
C56 H56 0.9300 . ?
C57 C58 1.513(13) . ?
C58 C59 1.390(11) . ?
C59 C60 1.361(11) . ?
C59 H59 0.9300 . ?
C60 C61 1.504(10) . ?
C61 C66 1.359(12) . ?
C61 C62 1.403(12) . ?
C62 C63 1.400(12) . ?
C62 H62 0.9300 . ?
C63 C64 1.392(15) . ?
C63 H63 0.9300 . ?
C64 C65 1.344(15) . ?
C64 H64 0.9300 . ?
C65 C66 1.367(12) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 C68 1.383(14) . ?
C67 C72 1.387(13) . ?
C67 H67 0.9300 . ?
C68 C69 1.37(2) . ?
C68 H68 0.9300 . ?
C69 C70 1.35(2) . ?
C69 H69 0.9300 . ?
C70 C71 1.416(13) . ?
C70 H70 0.9300 . ?
C71 C72 1.343(12) . ?
C71 H71 0.9300 . ?
C72 C73 1.512(10) . ?
C73 C74 1.392(10) . ?
C74 C75 1.371(10) . ?
C74 H74 0.9300 . ?
C75 C76 1.512(10) . ?
C76 C77 1.374(10) . ?
C76 C81 1.377(10) . ?
C77 C78 1.368(12) . ?
C77 H77 0.9300 . ?
C78 C79 1.355(13) . ?
C78 H78 0.9300 . ?
C79 C80 1.390(13) . ?
C79 H79 0.9300 . ?
C80 C81 1.369(11) . ?
C80 H80 0.9300 . ?
C81 H81 0.9300 . ?
O15 C84 1.412(9) . ?
O15 H15 0.8200 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
O16 C85 1.449(10) . ?
O16 H16A 0.8205 . ?
C85 H85A 0.9601 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9598 . ?
C86 O17 1.416(9) . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
O17 H17 0.8200 . ?

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
N1 Cu1 O3 171.0(2) . . ?
N1 Cu1 N4 98.2(3) . . ?
O3 Cu1 N4 90.1(2) . . ?
N1 Cu1 O2 90.5(2) . . ?
O3 Cu1 O2 80.7(2) . . ?
N4 Cu1 O2 167.0(2) . . ?
N2 Ni1 N3 98.8(3) . . ?
N2 Ni1 O3 168.8(3) . . ?
N3 Ni1 O3 92.3(3) . . ?
N2 Ni1 O2 91.7(3) . . ?
N3 Ni1 O2 167.9(3) . . ?
O3 Ni1 O2 77.0(2) . . ?
N2 Ni1 O4 92.2(3) . 3_776 ?
N3 Ni1 O4 91.6(3) . 3_776 ?
O3 Ni1 O4 89.3(2) . 3_776 ?
O2 Ni1 O4 94.0(2) . 3_776 ?
N2 Ni1 O13 95.5(3) . . ?
N3 Ni1 O13 84.3(3) . . ?
O3 Ni1 O13 83.8(2) . . ?
O2 Ni1 O13 88.8(2) . . ?
O4 Ni1 O13 171.8(2) 3_776 . ?
N1 O1 H1 109.4 . . ?
C7 O2 Cu1 130.2(5) . . ?
C7 O2 Ni1 128.7(5) . . ?
Cu1 O2 Ni1 100.5(2) . . ?
C18 O3 Cu1 130.0(4) . . ?
C18 O3 Ni1 128.2(4) . . ?
Cu1 O3 Ni1 101.4(2) . . ?
N4 O4 Ni1 113.1(4) . 3_776 ?
C82 O13 Ni1 131.5(8) . . ?
C82 O13 H13 119.4 . . ?
Ni1 O13 H13 104.5 . . ?
C83 O14 H14 109.2 . . ?
C1 N1 O1 111.9(7) . . ?
C1 N1 Cu1 128.2(6) . . ?
O1 N1 Cu1 119.7(5) . . ?
C8 N2 C9 117.6(8) . . ?
C8 N2 Ni1 124.5(6) . . ?
C9 N2 Ni1 117.9(7) . . ?
C12 N3 C11 115.3(8) . . ?
C12 N3 Ni1 123.2(6) . . ?
C11 N3 Ni1 121.4(7) . . ?
C19 N4 O4 115.7(6) . . ?
C19 N4 Cu1 125.4(5) . . ?
O4 N4 Cu1 118.9(4) . . ?
N1 C1 C2 124.9(8) . . ?
N1 C1 H1A 117.5 . . ?
C2 C1 H1A 117.5 . . ?
C7 C2 C3 120.5(9) . . ?
C7 C2 C1 124.1(8) . . ?
C3 C2 C1 115.3(9) . . ?
C4 C3 C2 122.0(11) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C5 C4 C3 116.4(9) . . ?
C5 C4 C20 125.2(11) . . ?
C3 C4 C20 118.3(12) . . ?
C4 C5 C6 124.4(9) . . ?
C4 C5 H5 117.8 . . ?
C6 C5 H5 117.8 . . ?
C5 C6 C8 115.8(9) . . ?
C5 C6 C7 119.3(9) . . ?
C8 C6 C7 124.9(8) . . ?
O2 C7 C2 121.7(7) . . ?
O2 C7 C6 121.1(8) . . ?
C2 C7 C6 117.2(8) . . ?
N2 C8 C6 128.9(8) . . ?
N2 C8 H8 115.6 . . ?
C6 C8 H8 115.6 . . ?
C10 C9 N2 113.5(10) . . ?
C10 C9 H9A 108.9 . . ?
N2 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
N2 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 C11 114.6(13) . . ?
C9 C10 H10A 108.6 . . ?
C11 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
C11 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
N3 C11 C10 112.5(10) . . ?
N3 C11 H11A 109.1 . . ?
C10 C11 H11A 109.1 . . ?
N3 C11 H11B 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
N3 C12 C13 127.3(8) . . ?
N3 C12 H12 116.3 . . ?
C13 C12 H12 116.3 . . ?
C18 C13 C14 119.0(7) . . ?
C18 C13 C12 126.8(8) . . ?
C14 C13 C12 114.1(8) . . ?
C15 C14 C13 123.8(8) . . ?
C15 C14 H14A 118.1 . . ?
C13 C14 H14A 118.1 . . ?
C14 C15 C16 117.1(9) . . ?
C14 C15 C21 120.4(9) . . ?
C16 C15 C21 122.2(9) . . ?
C15 C16 C0AA 121.8(8) . . ?
C15 C16 H16 119.1 . . ?
C0AA C16 H16 119.1 . . ?
C16 C0AA C18 119.9(7) . . ?
C16 C0AA C19 116.7(7) . . ?
C18 C0AA C19 123.1(7) . . ?
O3 C18 C13 121.5(7) . . ?
O3 C18 C0AA 120.3(6) . . ?
C13 C18 C0AA 118.2(7) . . ?
N4 C19 C0AA 127.0(7) . . ?
N4 C19 H19 116.5 . . ?
C0AA C19 H19 116.5 . . ?
C4 C20 H20A 109.5 . . ?
C4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O13 C82 H82A 109.5 . . ?
O13 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
O13 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O14 C83 H83A 109.5 . . ?
O14 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
O14 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O7 Dy1 O5 76.33(18) . . ?
O7 Dy1 O12 145.42(18) . . ?
O5 Dy1 O12 120.08(19) . . ?
O7 Dy1 O11 142.32(18) . . ?
O5 Dy1 O11 73.52(17) . . ?
O12 Dy1 O11 71.15(17) . . ?
O7 Dy1 O9 74.67(19) . . ?
O5 Dy1 O9 78.56(19) . . ?
O12 Dy1 O9 135.39(17) . . ?
O11 Dy1 O9 77.6(2) . . ?
O7 Dy1 O10 108.7(2) . . ?
O5 Dy1 O10 146.46(19) . . ?
O12 Dy1 O10 75.11(19) . . ?
O11 Dy1 O10 85.59(18) . . ?
O9 Dy1 O10 71.40(19) . . ?
O7 Dy1 O8 71.33(18) . . ?
O5 Dy1 O8 135.14(17) . . ?
O12 Dy1 O8 77.00(19) . . ?
O11 Dy1 O8 146.02(17) . . ?
O9 Dy1 O8 120.1(2) . . ?
O10 Dy1 O8 74.93(19) . . ?
O7 Dy1 O6 85.2(2) . . ?
O5 Dy1 O6 71.46(18) . . ?
O12 Dy1 O6 73.63(18) . . ?
O11 Dy1 O6 105.69(19) . . ?
O9 Dy1 O6 147.11(17) . . ?
O10 Dy1 O6 140.87(18) . . ?
O8 Dy1 O6 75.6(2) . . ?
C28 O5 Dy1 130.5(5) . . ?
C30 O6 Dy1 131.8(5) . . ?
C43 O7 Dy1 130.7(5) . . ?
C45 O8 Dy1 132.7(4) . . ?
C58 O9 Dy1 135.4(5) . . ?
C60 O10 Dy1 135.6(5) . . ?
C73 O11 Dy1 133.7(4) . . ?
C75 O12 Dy1 130.1(5) . . ?
C27 C22 C23 120.0(13) . . ?
C27 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 118.7(15) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C25 C24 C23 124.6(14) . . ?
C25 C24 H24 117.7 . . ?
C23 C24 H24 117.7 . . ?
C24 C25 C26 118.3(15) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C27 C26 C25 120.2(14) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C22 C27 C26 118.0(10) . . ?
C22 C27 C28 118.5(10) . . ?
C26 C27 C28 123.5(11) . . ?
O5 C28 C29 125.5(7) . . ?
O5 C28 C27 116.4(8) . . ?
C29 C28 C27 118.0(8) . . ?
C28 C29 C30 123.2(7) . . ?
C28 C29 H29 118.4 . . ?
C30 C29 H29 118.4 . . ?
O6 C30 C29 124.7(8) . . ?
O6 C30 C31 116.6(7) . . ?
C29 C30 C31 118.7(7) . . ?
C36 C31 C32 118.0(9) . . ?
C36 C31 C30 120.0(8) . . ?
C32 C31 C30 122.0(8) . . ?
C31 C32 C33 121.1(11) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C34 C33 C32 120.4(12) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.5(12) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C36 122.6(11) . . ?
C34 C35 H35 118.7 . . ?
C36 C35 H35 118.7 . . ?
C31 C36 C35 118.4(10) . . ?
C31 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
C38 C37 C42 119.6(9) . . ?
C38 C37 H37 120.2 . . ?
C42 C37 H37 120.2 . . ?
C39 C38 C37 122.1(10) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C38 C39 C40 118.0(8) . . ?
C38 C39 H39 121.0 . . ?
C40 C39 H39 121.0 . . ?
C39 C40 C41 122.6(9) . . ?
C39 C40 H40 118.7 . . ?
C41 C40 H40 118.7 . . ?
C40 C41 C42 118.9(9) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
C41 C42 C37 118.7(7) . . ?
C41 C42 C43 122.6(7) . . ?
C37 C42 C43 118.6(7) . . ?
O7 C43 C44 124.5(7) . . ?
O7 C43 C42 114.5(7) . . ?
C44 C43 C42 121.0(7) . . ?
C43 C44 C45 122.8(7) . . ?
C43 C44 H44 118.6 . . ?
C45 C44 H44 118.6 . . ?
O8 C45 C44 124.7(7) . . ?
O8 C45 C46 117.7(7) . . ?
C44 C45 C46 117.5(7) . . ?
C51 C46 C47 118.2(8) . . ?
C51 C46 C45 117.6(8) . . ?
C47 C46 C45 124.1(8) . . ?
C46 C47 C48 119.7(10) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C49 C48 C47 120.9(10) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C50 C49 C48 117.9(10) . . ?
C50 C49 H49 121.0 . . ?
C48 C49 H49 121.0 . . ?
C49 C50 C51 123.2(13) . . ?
C49 C50 H50 118.4 . . ?
C51 C50 H50 118.4 . . ?
C50 C51 C46 119.9(11) . . ?
C50 C51 H51 120.0 . . ?
C46 C51 H51 120.0 . . ?
C57 C52 C53 119.4(15) . . ?
C57 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C52 C53 C54 117.4(15) . . ?
C52 C53 H53 121.3 . . ?
C54 C53 H53 121.3 . . ?
C55 C54 C53 122.8(18) . . ?
C55 C54 H54 118.6 . . ?
C53 C54 H54 118.6 . . ?
C54 C55 C56 121.5(19) . . ?
C54 C55 H55 119.2 . . ?
C56 C55 H55 119.2 . . ?
C57 C56 C55 117.6(14) . . ?
C57 C56 H56 121.2 . . ?
C55 C56 H56 121.2 . . ?
C56 C57 C52 121.2(11) . . ?
C56 C57 C58 122.0(10) . . ?
C52 C57 C58 116.8(11) . . ?
O9 C58 C59 124.7(8) . . ?
O9 C58 C57 117.5(7) . . ?
C59 C58 C57 117.8(8) . . ?
C60 C59 C58 124.5(8) . . ?
C60 C59 H59 117.7 . . ?
C58 C59 H59 117.7 . . ?
O10 C60 C59 125.0(7) . . ?
O10 C60 C61 113.7(7) . . ?
C59 C60 C61 121.4(7) . . ?
C66 C61 C62 119.4(7) . . ?
C66 C61 C60 120.6(8) . . ?
C62 C61 C60 120.1(8) . . ?
C63 C62 C61 118.6(10) . . ?
C63 C62 H62 120.7 . . ?
C61 C62 H62 120.7 . . ?
C64 C63 C62 119.7(10) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C65 C64 C63 120.1(9) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.7(10) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
C61 C66 C65 121.4(9) . . ?
C61 C66 H66 119.3 . . ?
C65 C66 H66 119.3 . . ?
C68 C67 C72 118.2(12) . . ?
C68 C67 H67 120.9 . . ?
C72 C67 H67 120.9 . . ?
C69 C68 C67 121.5(13) . . ?
C69 C68 H68 119.3 . . ?
C67 C68 H68 119.3 . . ?
C70 C69 C68 120.2(11) . . ?
C70 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C69 C70 C71 118.8(13) . . ?
C69 C70 H70 120.6 . . ?
C71 C70 H70 120.6 . . ?
C72 C71 C70 120.7(12) . . ?
C72 C71 H71 119.7 . . ?
C70 C71 H71 119.7 . . ?
C71 C72 C67 120.4(8) . . ?
C71 C72 C73 122.2(8) . . ?
C67 C72 C73 117.3(8) . . ?
O11 C73 C74 124.3(6) . . ?
O11 C73 C72 115.2(6) . . ?
C74 C73 C72 120.5(7) . . ?
C75 C74 C73 122.9(7) . . ?
C75 C74 H74 118.5 . . ?
C73 C74 H74 118.5 . . ?
O12 C75 C74 125.4(7) . . ?
O12 C75 C76 114.2(6) . . ?
C74 C75 C76 120.4(6) . . ?
C77 C76 C81 118.0(7) . . ?
C77 C76 C75 124.1(7) . . ?
C81 C76 C75 117.9(7) . . ?
C78 C77 C76 120.7(8) . . ?
C78 C77 H77 119.6 . . ?
C76 C77 H77 119.6 . . ?
C79 C78 C77 120.7(8) . . ?
C79 C78 H78 119.7 . . ?
C77 C78 H78 119.7 . . ?
C78 C79 C80 120.1(9) . . ?
C78 C79 H79 119.9 . . ?
C80 C79 H79 119.9 . . ?
C81 C80 C79 118.2(9) . . ?
C81 C80 H80 120.9 . . ?
C79 C80 H80 120.9 . . ?
C80 C81 C76 122.2(8) . . ?
C80 C81 H81 118.9 . . ?
C76 C81 H81 118.9 . . ?
C84 O15 H15 109.5 . . ?
O15 C84 H84A 109.5 . . ?
O15 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
O15 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C85 O16 H16A 109.9 . . ?
O16 C85 H85A 109.4 . . ?
O16 C85 H85B 109.4 . . ?
H85A C85 H85B 109.5 . . ?
O16 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O17 C86 H86A 109.5 . . ?
O17 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
O17 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C86 O17 H17 120.7 . . ?

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
Ni1 O4 N4 C19 86.9(6) 3_776 . . . ?
Ni1 O4 N4 Cu1 -94.3(4) 3_776 . . . ?
O1 N1 C1 C2 -179.5(8) . . . . ?
Cu1 N1 C1 C2 -4.7(13) . . . . ?
N1 C1 C2 C7 -0.3(15) . . . . ?
N1 C1 C2 C3 -176.5(9) . . . . ?
C7 C2 C3 C4 -2.1(16) . . . . ?
C1 C2 C3 C4 174.3(10) . . . . ?
C2 C3 C4 C5 -0.1(16) . . . . ?
C2 C3 C4 C20 -178.5(11) . . . . ?
C3 C4 C5 C6 2.5(16) . . . . ?
C20 C4 C5 C6 -179.3(11) . . . . ?
C4 C5 C6 C8 178.4(9) . . . . ?
C4 C5 C6 C7 -2.5(14) . . . . ?
Cu1 O2 C7 C2 -5.9(11) . . . . ?
Ni1 O2 C7 C2 -175.9(6) . . . . ?
Cu1 O2 C7 C6 173.8(5) . . . . ?
Ni1 O2 C7 C6 3.8(10) . . . . ?
C3 C2 C7 O2 -178.3(8) . . . . ?
C1 C2 C7 O2 5.6(13) . . . . ?
C3 C2 C7 C6 2.0(12) . . . . ?
C1 C2 C7 C6 -174.1(8) . . . . ?
C5 C6 C7 O2 -179.5(7) . . . . ?
C8 C6 C7 O2 -0.6(12) . . . . ?
C5 C6 C7 C2 0.2(11) . . . . ?
C8 C6 C7 C2 179.1(8) . . . . ?
C9 N2 C8 C6 178.1(9) . . . . ?
Ni1 N2 C8 C6 0.2(14) . . . . ?
C5 C6 C8 N2 177.4(9) . . . . ?
C7 C6 C8 N2 -1.6(15) . . . . ?
C8 N2 C9 C10 148.5(11) . . . . ?
Ni1 N2 C9 C10 -33.4(14) . . . . ?
N2 C9 C10 C11 76.4(16) . . . . ?
C12 N3 C11 C10 -158.9(11) . . . . ?
Ni1 N3 C11 C10 25.1(15) . . . . ?
C9 C10 C11 N3 -70.6(16) . . . . ?
C11 N3 C12 C13 177.2(10) . . . . ?
Ni1 N3 C12 C13 -6.9(15) . . . . ?
N3 C12 C13 C18 -1.1(16) . . . . ?
N3 C12 C13 C14 -176.2(10) . . . . ?
C18 C13 C14 C15 -3.5(15) . . . . ?
C12 C13 C14 C15 172.0(10) . . . . ?
C13 C14 C15 C16 4.0(15) . . . . ?
C13 C14 C15 C21 178.5(10) . . . . ?
C14 C15 C16 C0AA -4.0(14) . . . . ?
C21 C15 C16 C0AA -178.4(10) . . . . ?
C15 C16 C0AA C18 3.6(13) . . . . ?
C15 C16 C0AA C19 -171.2(8) . . . . ?
Cu1 O3 C18 C13 171.4(6) . . . . ?
Ni1 O3 C18 C13 0.1(10) . . . . ?
Cu1 O3 C18 C0AA -11.7(10) . . . . ?
Ni1 O3 C18 C0AA 176.9(5) . . . . ?
C14 C13 C18 O3 179.7(8) . . . . ?
C12 C13 C18 O3 4.8(13) . . . . ?
C14 C13 C18 C0AA 2.8(12) . . . . ?
C12 C13 C18 C0AA -172.1(8) . . . . ?
C16 C0AA C18 O3 -179.9(7) . . . . ?
C19 C0AA C18 O3 -5.4(11) . . . . ?
C16 C0AA C18 C13 -2.9(11) . . . . ?
C19 C0AA C18 C13 171.6(7) . . . . ?
O4 N4 C19 C0AA -169.7(7) . . . . ?
Cu1 N4 C19 C0AA 11.5(11) . . . . ?
C16 C0AA C19 N4 179.9(8) . . . . ?
C18 C0AA C19 N4 5.3(12) . . . . ?
C27 C22 C23 C24 1.5(19) . . . . ?
C22 C23 C24 C25 0(2) . . . . ?
C23 C24 C25 C26 1(3) . . . . ?
C24 C25 C26 C27 -4(2) . . . . ?
C23 C22 C27 C26 -4.3(17) . . . . ?
C23 C22 C27 C28 175.3(10) . . . . ?
C25 C26 C27 C22 5.6(18) . . . . ?
C25 C26 C27 C28 -174.0(11) . . . . ?
Dy1 O5 C28 C29 36.5(12) . . . . ?
Dy1 O5 C28 C27 -140.2(7) . . . . ?
C22 C27 C28 O5 19.6(13) . . . . ?
C26 C27 C28 O5 -160.8(10) . . . . ?
C22 C27 C28 C29 -157.4(10) . . . . ?
C26 C27 C28 C29 22.2(14) . . . . ?
O5 C28 C29 C30 -3.0(14) . . . . ?
C27 C28 C29 C30 173.6(8) . . . . ?
Dy1 O6 C30 C29 -15.0(12) . . . . ?
Dy1 O6 C30 C31 162.3(5) . . . . ?
C28 C29 C30 O6 -7.4(14) . . . . ?
C28 C29 C30 C31 175.3(8) . . . . ?
O6 C30 C31 C36 -28.4(12) . . . . ?
C29 C30 C31 C36 149.1(9) . . . . ?
O6 C30 C31 C32 153.8(9) . . . . ?
C29 C30 C31 C32 -28.7(13) . . . . ?
C36 C31 C32 C33 3.0(16) . . . . ?
C30 C31 C32 C33 -179.2(10) . . . . ?
C31 C32 C33 C34 -1(2) . . . . ?
C32 C33 C34 C35 1(2) . . . . ?
C33 C34 C35 C36 -1(2) . . . . ?
C32 C31 C36 C35 -3.6(14) . . . . ?
C30 C31 C36 C35 178.6(8) . . . . ?
C34 C35 C36 C31 2.9(17) . . . . ?
C42 C37 C38 C39 -0.8(16) . . . . ?
C37 C38 C39 C40 -0.8(18) . . . . ?
C38 C39 C40 C41 0.8(18) . . . . ?
C39 C40 C41 C42 1.0(16) . . . . ?
C40 C41 C42 C37 -2.6(13) . . . . ?
C40 C41 C42 C43 174.0(8) . . . . ?
C38 C37 C42 C41 2.6(13) . . . . ?
C38 C37 C42 C43 -174.2(9) . . . . ?
Dy1 O7 C43 C44 -40.4(12) . . . . ?
Dy1 O7 C43 C42 138.1(6) . . . . ?
C41 C42 C43 O7 -158.4(8) . . . . ?
C37 C42 C43 O7 18.2(11) . . . . ?
C41 C42 C43 C44 20.2(13) . . . . ?
C37 C42 C43 C44 -163.2(9) . . . . ?
O7 C43 C44 C45 10.2(16) . . . . ?
C42 C43 C44 C45 -168.2(9) . . . . ?
Dy1 O8 C45 C44 18.4(15) . . . . ?
Dy1 O8 C45 C46 -162.3(6) . . . . ?
C43 C44 C45 O8 0.6(16) . . . . ?
C43 C44 C45 C46 -178.7(9) . . . . ?
O8 C45 C46 C51 41.8(13) . . . . ?
C44 C45 C46 C51 -138.9(10) . . . . ?
O8 C45 C46 C47 -142.0(9) . . . . ?
C44 C45 C46 C47 37.3(13) . . . . ?
C51 C46 C47 C48 -1.3(14) . . . . ?
C45 C46 C47 C48 -177.5(9) . . . . ?
C46 C47 C48 C49 2.0(17) . . . . ?
C47 C48 C49 C50 -1(2) . . . . ?
C48 C49 C50 C51 -1(2) . . . . ?
C49 C50 C51 C46 1(2) . . . . ?
C47 C46 C51 C50 -0.2(17) . . . . ?
C45 C46 C51 C50 176.1(11) . . . . ?
C57 C52 C53 C54 -4(2) . . . . ?
C52 C53 C54 C55 3(3) . . . . ?
C53 C54 C55 C56 -2(3) . . . . ?
C54 C55 C56 C57 3(3) . . . . ?
C55 C56 C57 C52 -4.2(19) . . . . ?
C55 C56 C57 C58 178.3(12) . . . . ?
C53 C52 C57 C56 4.8(18) . . . . ?
C53 C52 C57 C58 -177.5(11) . . . . ?
Dy1 O9 C58 C59 16.7(13) . . . . ?
Dy1 O9 C58 C57 -164.1(6) . . . . ?
C56 C57 C58 O9 139.8(11) . . . . ?
C52 C57 C58 O9 -37.8(12) . . . . ?
C56 C57 C58 C59 -41.0(14) . . . . ?
C52 C57 C58 C59 141.4(9) . . . . ?
O9 C58 C59 C60 1.2(14) . . . . ?
C57 C58 C59 C60 -177.9(9) . . . . ?
Dy1 O10 C60 C59 -9.4(12) . . . . ?
Dy1 O10 C60 C61 169.8(5) . . . . ?
C58 C59 C60 O10 -4.7(14) . . . . ?
C58 C59 C60 C61 176.1(8) . . . . ?
O10 C60 C61 C66 -36.5(11) . . . . ?
C59 C60 C61 C66 142.8(9) . . . . ?
O10 C60 C61 C62 143.3(8) . . . . ?
C59 C60 C61 C62 -37.4(12) . . . . ?
C66 C61 C62 C63 -0.6(13) . . . . ?
C60 C61 C62 C63 179.7(8) . . . . ?
C61 C62 C63 C64 1.8(15) . . . . ?
C62 C63 C64 C65 -0.1(17) . . . . ?
C63 C64 C65 C66 -2.9(18) . . . . ?
C62 C61 C66 C65 -2.5(15) . . . . ?
C60 C61 C66 C65 177.3(9) . . . . ?
C64 C65 C66 C61 4.3(17) . . . . ?
C72 C67 C68 C69 1.8(19) . . . . ?
C67 C68 C69 C70 0(2) . . . . ?
C68 C69 C70 C71 0(2) . . . . ?
C69 C70 C71 C72 -2.4(16) . . . . ?
C70 C71 C72 C67 4.1(14) . . . . ?
C70 C71 C72 C73 -175.7(8) . . . . ?
C68 C67 C72 C71 -3.7(14) . . . . ?
C68 C67 C72 C73 176.0(9) . . . . ?
Dy1 O11 C73 C74 -11.7(12) . . . . ?
Dy1 O11 C73 C72 168.9(5) . . . . ?
C71 C72 C73 O11 154.1(8) . . . . ?
C67 C72 C73 O11 -25.6(10) . . . . ?
C71 C72 C73 C74 -25.3(11) . . . . ?
C67 C72 C73 C74 155.0(8) . . . . ?
O11 C73 C74 C75 -9.6(12) . . . . ?
C72 C73 C74 C75 169.8(7) . . . . ?
Dy1 O12 C75 C74 36.8(11) . . . . ?
Dy1 O12 C75 C76 -142.6(5) . . . . ?
C73 C74 C75 O12 -3.3(13) . . . . ?
C73 C74 C75 C76 176.1(7) . . . . ?
O12 C75 C76 C77 -152.8(8) . . . . ?
C74 C75 C76 C77 27.7(11) . . . . ?
O12 C75 C76 C81 29.9(10) . . . . ?
C74 C75 C76 C81 -149.5(8) . . . . ?
C81 C76 C77 C78 -0.7(13) . . . . ?
C75 C76 C77 C78 -177.9(8) . . . . ?
C76 C77 C78 C79 1.0(15) . . . . ?
C77 C78 C79 C80 0.5(17) . . . . ?
C78 C79 C80 C81 -2.2(16) . . . . ?
C79 C80 C81 C76 2.6(15) . . . . ?
C77 C76 C81 C80 -1.1(13) . . . . ?
C75 C76 C81 C80 176.3(8) . . . . ?

_refine_diff_density_max         1.392
_refine_diff_density_min         -1.354
_refine_diff_density_rms         0.100

