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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# 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. 
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data_DA652sq
_database_code_depnum_ccdc_archive 'CCDC 1417452'
_audit_update_record             
;
2015-11-23 deposited with the CCDC.
2015-11-25 downloaded from the CCDC.
;

# ========================================================================= #

_audit_creation_method           'SHELXL-2014/7 and enCIFer'
_shelx_SHELXL_version_number     2014/7
_audit_creation_date             '23 November 2015'

# ========================================================================= #


_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C144 H112 Co6 Gd6 N18 O44'
_chemical_formula_sum            'C144 H112 Co6 Gd6 N18 O44'
_chemical_formula_weight         4095.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3530 0.8960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd 0.0800 3.9840 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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                   20.740(2)
_cell_length_b                   22.507(2)
_cell_length_c                   21.262(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.972(4)
_cell_angle_gamma                90
_cell_volume                     9068.9(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9999
_cell_measurement_theta_min      1.0
_cell_measurement_theta_max      25.0

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_F_000             4000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.493
_shelx_estimated_absorpt_T_min   0.907
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_process_details   
; 
'SADABS V2012/1 (Bruker AXS Inc.)' 
;


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.68239
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Beamline BM1A, SNBL, ESRF, Grenoble, France'
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_measurement_device_type  PILATUS2M
_diffrn_measurement_method       φ-scan
_diffrn_detector_area_resol_mean '172 \mm'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            60991
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_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         3.529
_diffrn_reflns_theta_max         23.964
_diffrn_reflns_theta_full        23.964
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996


_reflns_number_total             15952
_reflns_number_gt                15115
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Pylatus control software (SNBL, 2012)'
_computing_cell_refinement       'Crysalis v. 171.36.20 (Agilent, 2012)'
_computing_data_reduction        'Crysalis v. 171.36.20 (Agilent, 2012)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'


_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)+(0.1136P)²+169.4855P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15952
_refine_ls_number_parameters     1012
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0748
_refine_ls_wR_factor_ref         0.1986
_refine_ls_wR_factor_gt          0.1958
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_restrained_S_all      0.891
_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
Gd1 Gd 0.01927(2) 0.43258(2) 0.35347(2) 0.03643(14) Uani 1 1 d . . . . .
Gd2 Gd 0.14531(2) 0.55998(2) 0.46962(2) 0.03562(14) Uani 1 1 d . . . . .
Gd3 Gd 0.16165(2) 0.50720(2) 0.65278(2) 0.03251(13) Uani 1 1 d . . . . .
Co1 Co -0.13391(7) 0.43605(6) 0.21887(6) 0.0390(3) Uani 1 1 d . . . . .
Co2 Co 0.15854(7) 0.48988(7) 0.33946(7) 0.0464(3) Uani 1 1 d . . . . .
Co3 Co 0.28538(7) 0.56419(6) 0.61488(7) 0.0397(3) Uani 1 1 d . . . . .
O1 O -0.1053(3) 0.4055(3) 0.3269(3) 0.0374(13) Uani 1 1 d . . . . .
O2 O -0.0734(3) 0.5047(3) 0.2980(3) 0.0361(13) Uani 1 1 d . . . . .
O3 O 0.0641(3) 0.5322(3) 0.3518(3) 0.0446(15) Uani 1 1 d . . . . .
O4 O 0.1408(3) 0.4571(3) 0.4323(3) 0.0412(14) Uani 1 1 d . . . . .
O5 O 0.0947(4) 0.4243(3) 0.2958(3) 0.0472(16) Uani 1 1 d . . . . .
O6 O -0.0385(3) 0.4075(3) 0.2365(3) 0.0409(15) Uani 1 1 d . . . . .
O7 O 0.2076(4) 0.5549(3) 0.4007(4) 0.0504(17) Uani 1 1 d . . . . .
O8 O 0.2610(3) 0.5981(3) 0.5223(3) 0.0428(15) Uani 1 1 d . . . . .
O9 O 0.2071(3) 0.4938(3) 0.5622(3) 0.0383(14) Uani 1 1 d . . . . .
O10 O 0.0303(6) 0.5173(5) 0.5625(6) 0.036(3) Uani 0.5 1 d . . P . .
O11 O 0.0621(7) 0.5142(6) 0.5260(6) 0.040(3) Uani 0.5 1 d . . P . .
O12 O 0.0343(7) 0.5012(6) 0.4628(6) 0.040(3) Uani 0.5 1 d . . P . .
O13 O 0.2150(3) 0.5239(3) 0.7723(3) 0.0405(14) Uani 1 1 d . . . . .
O14 O 0.2830(3) 0.5219(3) 0.6952(3) 0.0421(15) Uani 1 1 d . . . . .
O15 O 0.1982(4) 0.4031(3) 0.6921(3) 0.0485(16) Uani 1 1 d . . . . .
O16 O 0.1066(4) 0.4141(3) 0.5986(4) 0.0502(18) Uani 1 1 d . . . . .
O17 O 0.1416(5) 0.3256(4) 0.6389(5) 0.076(3) Uani 1 1 d . . . . .
O18 O 0.0455(4) 0.6267(4) 0.4539(4) 0.061(2) Uani 1 1 d D . . . .
O19 O 0.1391(4) 0.6634(3) 0.4274(4) 0.0554(18) Uani 1 1 d D . . . .
O20 O 0.0431(9) 0.7220(7) 0.4043(8) 0.146(6) Uani 1 1 d D . . . .
O21 O -0.1733(3) 0.4081(3) 0.4107(3) 0.0354(13) Uani 1 1 d . . . . .
O22 O 0.0458(4) 0.3262(4) 0.3526(4) 0.060(2) Uani 1 1 d D . . . .
O23 O 0.0312(4) 0.3731(4) 0.4557(4) 0.063(2) Uani 1 1 d D . . . .
O24 O 0.0675(19) 0.2553(16) 0.4444(16) 0.159(12) Uani 0.5 1 d D U P . .
N1 N 0.0000 0.5000 0.5000 0.026(2) Uani 1 2 d S . P . .
N2 N 0.1481(5) 0.3781(4) 0.6429(5) 0.050(2) Uani 1 1 d . . . . .
N3 N 0.3355(5) 0.6386(4) 0.6750(4) 0.0468(19) Uani 1 1 d . . . . .
N4 N 0.3793(5) 0.5265(4) 0.6172(5) 0.051(2) Uani 1 1 d . . . . .
N5 N 0.1505(7) 0.5294(6) 0.2490(5) 0.070(3) Uani 1 1 d . . . . .
N6 N 0.2514(5) 0.4447(5) 0.3519(5) 0.064(3) Uani 1 1 d . . . . .
N7 N 0.0758(7) 0.6700(5) 0.4272(7) 0.098(5) Uani 1 1 d D . . . .
N8 N -0.1933(4) 0.3631(4) 0.1661(4) 0.0434(19) Uani 1 1 d . . . . .
N9 N -0.1500(6) 0.4784(4) 0.1258(4) 0.058(2) Uani 1 1 d . . . . .
N10 N 0.0494(14) 0.3190(10) 0.4226(10) 0.087(7) Uani 0.5 1 d D U P . .
C1 C -0.0547(5) 0.5556(4) 0.2761(4) 0.0357(19) Uani 1 1 d . . . . .
C2 C 0.0201(5) 0.5697(4) 0.3034(4) 0.037(2) Uani 1 1 d . . . . .
C3 C 0.0712(5) 0.4057(4) 0.2302(5) 0.044(2) Uani 1 1 d . . . . .
C4 C -0.0035(5) 0.3957(4) 0.1969(5) 0.039(2) Uani 1 1 d . . . . .
C5 C -0.0315(5) 0.3760(4) 0.1308(5) 0.041(2) Uani 1 1 d . . . . .
H5 H -0.0809 0.3691 0.1088 0.049 Uiso 1 1 calc R U . . .
C6 C 0.0104(6) 0.3654(5) 0.0939(5) 0.046(2) Uani 1 1 d . . . . .
C7 C 0.0849(7) 0.3730(5) 0.1279(6) 0.057(3) Uani 1 1 d . . . . .
C8 C 0.1140(6) 0.3931(6) 0.1969(6) 0.060(3) Uani 1 1 d . . . . .
H8 H 0.1636 0.3980 0.2204 0.072 Uiso 1 1 calc R U . . .
C9 C 0.1271(8) 0.3593(8) 0.0914(7) 0.084(5) Uani 1 1 d . . . . .
H9 H 0.1769 0.3636 0.1137 0.101 Uiso 1 1 calc R U . . .
C10 C 0.0975(8) 0.3399(7) 0.0247(7) 0.079(4) Uani 1 1 d . . . . .
H10 H 0.1267 0.3312 0.0012 0.095 Uiso 1 1 calc R U . . .
C11 C 0.0239(8) 0.3330(6) -0.0091(6) 0.065(3) Uani 1 1 d . . . . .
H11 H 0.0038 0.3187 -0.0551 0.078 Uiso 1 1 calc R U . . .
C12 C -0.0192(6) 0.3465(5) 0.0238(6) 0.053(3) Uani 1 1 d . . . . .
H12 H -0.0689 0.3434 -0.0003 0.064 Uiso 1 1 calc R U . . .
C13 C 0.2704(5) 0.5811(5) 0.4183(5) 0.046(2) Uani 1 1 d . . . . .
C14 C 0.3007(5) 0.6061(4) 0.4855(4) 0.038(2) Uani 1 1 d . . . . .
C15 C 0.2866(5) 0.5316(5) 0.8069(5) 0.044(2) Uani 1 1 d . . . . .
C16 C 0.3230(5) 0.5295(5) 0.7627(5) 0.043(2) Uani 1 1 d . . . . .
C17 C 0.3948(5) 0.5362(5) 0.7895(5) 0.049(2) Uani 1 1 d . . . . .
H17 H 0.4194 0.5336 0.7604 0.059 Uiso 1 1 calc R U . . .
C18 C 0.4328(6) 0.5473(6) 0.8618(6) 0.058(3) Uani 1 1 d . . . . .
C19 C 0.3952(7) 0.5508(7) 0.9045(6) 0.067(3) Uani 1 1 d . . . . .
C20 C 0.3214(6) 0.5409(5) 0.8754(5) 0.054(3) Uani 1 1 d . . . . .
H20 H 0.2962 0.5408 0.9041 0.065 Uiso 1 1 calc R U . . .
C21 C 0.4321(9) 0.5659(9) 0.9745(7) 0.095(6) Uani 1 1 d . . . . .
H21 H 0.4071 0.5683 1.0032 0.115 Uiso 1 1 calc R U . . .
C22 C 0.5017(8) 0.5771(13) 1.0014(9) 0.134(9) Uani 1 1 d . . . . .
H22 H 0.5256 0.5876 1.0486 0.160 Uiso 1 1 calc R U . . .
C23 C 0.5395(8) 0.5730(11) 0.9585(9) 0.122(8) Uani 1 1 d . . . . .
H23 H 0.5885 0.5819 0.9772 0.146 Uiso 1 1 calc R U . . .
C24 C 0.5064(7) 0.5565(8) 0.8909(7) 0.086(5) Uani 1 1 d . . . . .
H24 H 0.5328 0.5513 0.8638 0.103 Uiso 1 1 calc R U . . .
C25 C 0.2280(4) 0.4389(4) 0.5461(4) 0.0321(18) Uani 1 1 d . . . . .
C26 C 0.1898(5) 0.4196(4) 0.4759(4) 0.039(2) Uani 1 1 d . . . . .
C27 C 0.2061(5) 0.3663(4) 0.4580(5) 0.045(2) Uani 1 1 d . . . . .
H27 H 0.1809 0.3525 0.4122 0.054 Uiso 1 1 calc R U . . .
C28 C 0.2593(5) 0.3303(5) 0.5047(5) 0.047(2) Uani 1 1 d . . . . .
C29 C 0.2972(5) 0.3502(5) 0.5735(5) 0.042(2) Uani 1 1 d . . . . .
C30 C 0.2791(5) 0.4045(4) 0.5924(5) 0.0380(19) Uani 1 1 d . . . . .
H30 H 0.3028 0.4179 0.6385 0.046 Uiso 1 1 calc R U . . .
C31 C 0.3509(6) 0.3136(5) 0.6193(6) 0.052(3) Uani 1 1 d . . . . .
H31 H 0.3763 0.3269 0.6652 0.063 Uiso 1 1 calc R U . . .
C32 C 0.3676(5) 0.2610(5) 0.6010(6) 0.052(3) Uani 1 1 d . . . . .
H32 H 0.4046 0.2377 0.6329 0.062 Uiso 1 1 calc R U . . .
C33 C 0.3287(6) 0.2406(5) 0.5323(6) 0.057(3) Uani 1 1 d . . . . .
H33 H 0.3400 0.2031 0.5189 0.068 Uiso 1 1 calc R U . . .
C34 C 0.2756(6) 0.2735(5) 0.4854(6) 0.058(3) Uani 1 1 d . . . . .
H34 H 0.2497 0.2586 0.4403 0.069 Uiso 1 1 calc R U . . .
C35 C 0.3541(7) 0.6715(5) 0.7148(6) 0.059(3) Uani 1 1 d . . . . .
C36 C 0.3834(13) 0.7148(9) 0.7721(8) 0.117(6) Uani 1 1 d . U . . .
H36A H 0.3970 0.6939 0.8161 0.175 Uiso 1 1 calc R U . . .
H36B H 0.3477 0.7448 0.7677 0.175 Uiso 1 1 calc R U . . .
H36C H 0.4250 0.7341 0.7703 0.175 Uiso 1 1 calc R U . . .
C37 C 0.4211(11) 0.5137(9) 0.6014(13) 0.123(8) Uani 1 1 d . . . . .
C38 C 0.4761(17) 0.4970(16) 0.5755(19) 0.201(13) Uani 1 1 d . U . . .
H38A H 0.4531 0.4870 0.5265 0.301 Uiso 1 1 calc R U . . .
H38B H 0.5027 0.4625 0.6013 0.301 Uiso 1 1 calc R U . . .
H38C H 0.5084 0.5305 0.5819 0.301 Uiso 1 1 calc R U . . .
C39 C 0.3641(6) 0.6337(5) 0.5092(5) 0.050(2) Uani 1 1 d . . . . .
H39 H 0.3839 0.6489 0.5549 0.060 Uiso 1 1 calc R U . . .
C40 C 0.4013(6) 0.6402(5) 0.4663(6) 0.057(3) Uani 1 1 d . . . . .
C41 C 0.3723(7) 0.6138(8) 0.3993(6) 0.075(4) Uani 1 1 d . . . . .
C42 C 0.3065(7) 0.5842(6) 0.3766(6) 0.063(3) Uani 1 1 d . . . . .
H42 H 0.2872 0.5663 0.3323 0.076 Uiso 1 1 calc R U . . .
C43 C 0.4116(10) 0.6192(9) 0.3598(9) 0.105(6) Uani 1 1 d . . . . .
H43 H 0.3946 0.6006 0.3160 0.126 Uiso 1 1 calc R U . . .
C44 C 0.4731(8) 0.6497(9) 0.3813(8) 0.098(6) Uani 1 1 d . . . . .
H44 H 0.4969 0.6536 0.3517 0.117 Uiso 1 1 calc R U . . .
C45 C 0.5011(8) 0.6749(8) 0.4454(8) 0.090(5) Uani 1 1 d . . . . .
H45 H 0.5449 0.6953 0.4609 0.108 Uiso 1 1 calc R U . . .
C46 C 0.4649(7) 0.6702(7) 0.4869(7) 0.075(4) Uani 1 1 d . . . . .
H46 H 0.4842 0.6880 0.5312 0.090 Uiso 1 1 calc R U . . .
C47 C 0.1488(19) 0.5547(16) 0.2078(19) 0.176(12) Uani 1 1 d D U . . .
C48 C 0.153(4) 0.603(3) 0.155(3) 0.45(3) Uani 1 1 d D U . . .
H48A H 0.1700 0.6404 0.1785 0.450 Uiso 1 1 calc R U . . .
H48B H 0.1066 0.6080 0.1174 0.450 Uiso 1 1 calc R U . . .
H48C H 0.1864 0.5886 0.1355 0.450 Uiso 1 1 calc R U . . .
C49 C 0.2975(9) 0.4132(11) 0.3662(12) 0.118(7) Uani 1 1 d . . . . .
C50 C 0.3560(14) 0.3691(15) 0.3872(18) 0.181(11) Uani 1 1 d . U . . .
H50A H 0.3414 0.3347 0.3563 0.272 Uiso 1 1 calc R U . . .
H50B H 0.3674 0.3562 0.4345 0.272 Uiso 1 1 calc R U . . .
H50C H 0.3977 0.3874 0.3845 0.272 Uiso 1 1 calc R U . . .
C51 C 0.0431(6) 0.6182(5) 0.2813(5) 0.049(2) Uani 1 1 d . . . . .
H51 H 0.0921 0.6270 0.3003 0.059 Uiso 1 1 calc R U . . .
C52 C -0.0046(5) 0.6562(4) 0.2304(5) 0.042(2) Uani 1 1 d . . . . .
C53 C -0.0769(5) 0.6424(4) 0.2031(4) 0.044(2) Uani 1 1 d . . . . .
C54 C -0.1006(5) 0.5913(4) 0.2272(5) 0.043(2) Uani 1 1 d . . . . .
H54 H -0.1495 0.5821 0.2086 0.051 Uiso 1 1 calc R U . . .
C55 C -0.1257(6) 0.6784(5) 0.1507(5) 0.054(3) Uani 1 1 d . . . . .
H55 H -0.1743 0.6679 0.1306 0.065 Uiso 1 1 calc R U . . .
C56 C -0.1027(7) 0.7289(5) 0.1286(5) 0.053(3) Uani 1 1 d . . . . .
H56 H -0.1357 0.7536 0.0945 0.064 Uiso 1 1 calc R U . . .
C57 C -0.0308(7) 0.7435(5) 0.1568(5) 0.056(3) Uani 1 1 d . . . . .
H57 H -0.0150 0.7778 0.1412 0.067 Uiso 1 1 calc R U . . .
C58 C 0.0164(7) 0.7084(5) 0.2065(6) 0.055(3) Uani 1 1 d . . . . .
H58 H 0.0648 0.7193 0.2257 0.066 Uiso 1 1 calc R U . . .
C59 C -0.2341(6) 0.3298(5) 0.1395(6) 0.051(2) Uani 1 1 d . . . . .
C60 C -0.2923(9) 0.2894(9) 0.1012(12) 0.118(6) Uani 1 1 d . U . . .
H60A H -0.3370 0.3070 0.0970 0.176 Uiso 1 1 calc R U . . .
H60B H -0.2852 0.2514 0.1258 0.176 Uiso 1 1 calc R U . . .
H60C H -0.2935 0.2826 0.0552 0.176 Uiso 1 1 calc R U . . .
C61 C -0.1667(14) 0.5035(11) 0.0787(13) 0.124(7) Uani 1 1 d D U . . .
C62 C -0.209(2) 0.5421(18) 0.0114(18) 0.230(17) Uani 1 1 d D U . . .
H62A H -0.2493 0.5189 -0.0205 0.345 Uiso 1 1 calc R U . . .
H62B H -0.1782 0.5529 -0.0110 0.345 Uiso 1 1 calc R U . . .
H62C H -0.2272 0.5783 0.0246 0.345 Uiso 1 1 calc R U . . .
C63 C -0.1263(5) 0.3521(4) 0.3433(4) 0.0364(19) Uani 1 1 d . . . . .
C64 C -0.1609(4) 0.3535(4) 0.3901(4) 0.0350(19) Uani 1 1 d . . . . .
C65 C -0.1798(5) 0.3015(4) 0.4105(5) 0.041(2) Uani 1 1 d . . . . .
H65 H -0.2022 0.3025 0.4415 0.049 Uiso 1 1 calc R U . . .
C66 C -0.1669(5) 0.2457(4) 0.3864(5) 0.044(2) Uani 1 1 d . . . . .
C67 C -0.1365(6) 0.2453(4) 0.3384(5) 0.047(2) Uani 1 1 d . . . . .
C68 C -0.1156(6) 0.2977(4) 0.3170(5) 0.047(2) Uani 1 1 d . . . . .
H68 H -0.0944 0.2965 0.2849 0.056 Uiso 1 1 calc R U . . .
C69 C -0.1261(7) 0.1903(5) 0.3121(6) 0.063(3) Uani 1 1 d . . . . .
H69 H -0.1051 0.1894 0.2798 0.075 Uiso 1 1 calc R U . . .
C70 C -0.1462(8) 0.1372(4) 0.3328(6) 0.069(4) Uani 1 1 d . . . . .
H70 H -0.1401 0.1006 0.3136 0.083 Uiso 1 1 calc R U . . .
C71 C -0.1759(6) 0.1379(5) 0.3826(7) 0.063(3) Uani 1 1 d . . . . .
H71 H -0.1890 0.1019 0.3976 0.076 Uiso 1 1 calc R U . . .
C72 C -0.1850(6) 0.1915(5) 0.4084(7) 0.059(3) Uani 1 1 d . . . . .
H72 H -0.2041 0.1922 0.4422 0.070 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O6 2.349(6) . ?
Gd1 O5 2.355(7) . ?
Gd1 O2 2.424(6) . ?
Gd1 O3 2.434(7) . ?
Gd1 O4 2.456(6) . ?
Gd1 O22 2.457(8) . ?
Gd1 O23 2.478(8) . ?
Gd1 O1 2.485(7) . ?
Gd1 O10 2.647(13) 3_566 ?
Gd1 O12 2.701(11) . ?
Gd1 N10 2.89(2) . ?
Gd1 Co2 3.2854(16) . ?
Gd2 O7 2.317(7) . ?
Gd2 O8 2.358(6) . ?
Gd2 O9 2.384(6) . ?
Gd2 O4 2.437(7) . ?
Gd2 O3 2.464(6) . ?
Gd2 O18 2.469(8) . ?
Gd2 O21 2.477(6) 3_566 ?
Gd2 O19 2.479(8) . ?
Gd2 O12 2.607(12) . ?
Gd2 O11 2.677(13) . ?
Gd2 N7 2.823(11) . ?
Gd2 Co3 3.2705(13) . ?
Gd3 O14 2.327(6) . ?
Gd3 O13 2.354(6) . ?
Gd3 O21 2.404(6) 3_566 ?
Gd3 O1 2.413(6) 3_566 ?
Gd3 O16 2.440(7) . ?
Gd3 O2 2.465(6) 3_566 ?
Gd3 O9 2.483(6) . ?
Gd3 O15 2.500(7) . ?
Gd3 O10 2.629(11) . ?
Gd3 O11 2.651(12) . ?
Gd3 N2 2.918(9) . ?
Gd3 Co3 3.2496(14) . ?
Co1 O6 1.966(6) . ?
Co1 O13 1.982(7) 3_566 ?
Co1 N8 2.085(8) . ?
Co1 N9 2.097(9) . ?
Co1 O1 2.235(6) . ?
Co1 O2 2.252(6) . ?
Co1 Gd3 3.2689(13) 3_566 ?
Co2 O7 1.948(7) . ?
Co2 O5 1.949(7) . ?
Co2 N5 2.064(10) . ?
Co2 N6 2.098(10) . ?
Co2 O4 2.273(7) . ?
Co2 O3 2.288(7) . ?
Co3 O14 1.973(6) . ?
Co3 O8 1.976(7) . ?
Co3 N3 2.106(8) . ?
Co3 N4 2.107(10) . ?
Co3 O9 2.218(6) . ?
Co3 O21 2.250(6) 3_566 ?
O1 C63 1.370(11) . ?
O1 Gd3 2.413(6) 3_566 ?
O2 C1 1.352(11) . ?
O2 Gd3 2.465(6) 3_566 ?
O3 C2 1.357(11) . ?
O4 C26 1.357(11) . ?
O5 C3 1.342(12) . ?
O6 C4 1.342(11) . ?
O7 C13 1.338(12) . ?
O8 C14 1.359(11) . ?
O9 C25 1.397(10) . ?
O10 O11 1.207(18) . ?
O10 N1 1.279(12) . ?
O10 O12 1.293(17) 3_566 ?
O10 Gd1 2.647(13) 3_566 ?
O11 N1 1.219(13) . ?
O11 O12 1.264(17) . ?
O12 N1 1.262(12) . ?
O12 O10 1.293(17) 3_566 ?
O13 C15 1.376(11) . ?
O13 Co1 1.982(7) 3_566 ?
O14 C16 1.345(11) . ?
O15 N2 1.268(11) . ?
O16 N2 1.275(11) . ?
O17 N2 1.189(12) . ?
O18 N7 1.400(14) . ?
O19 N7 1.320(13) . ?
O20 N7 1.340(15) . ?
O21 C64 1.362(11) . ?
O21 Co3 2.250(6) 3_566 ?
O21 Gd3 2.404(6) 3_566 ?
O21 Gd2 2.477(6) 3_566 ?
O22 N10 1.469(19) . ?
O23 N10 1.527(18) . ?
O24 N10 1.51(2) . ?
N1 O11 1.219(14) 3_566 ?
N1 O12 1.262(12) 3_566 ?
N1 O10 1.279(11) 3_566 ?
N3 C35 1.073(13) . ?
N4 C37 1.09(2) . ?
N5 C47 1.03(4) . ?
N6 C49 1.13(2) . ?
N8 C59 1.099(13) . ?
N9 C61 1.08(2) . ?
C1 C54 1.351(13) . ?
C1 C2 1.454(13) . ?
C2 C51 1.348(14) . ?
C3 C8 1.370(14) . ?
C3 C4 1.436(13) . ?
C4 C5 1.359(13) . ?
C5 C6 1.408(13) . ?
C5 H5 0.9500 . ?
C6 C12 1.426(14) . ?
C6 C7 1.427(16) . ?
C7 C8 1.415(15) . ?
C7 C9 1.420(17) . ?
C8 H8 0.9500 . ?
C9 C10 1.367(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.41(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(16) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C42 1.373(15) . ?
C13 C14 1.422(13) . ?
C14 C39 1.355(14) . ?
C15 C20 1.353(14) . ?
C15 C16 1.425(14) . ?
C16 C17 1.370(13) . ?
C17 C18 1.436(14) . ?
C17 H17 0.9500 . ?
C18 C24 1.410(17) . ?
C18 C19 1.418(18) . ?
C19 C21 1.411(17) . ?
C19 C20 1.416(17) . ?
C20 H20 0.9500 . ?
C21 C22 1.34(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.43(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.37(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.357(12) . ?
C25 C26 1.445(12) . ?
C26 C27 1.343(14) . ?
C27 C28 1.403(14) . ?
C27 H27 0.9500 . ?
C28 C29 1.422(14) . ?
C28 C34 1.425(15) . ?
C29 C30 1.385(14) . ?
C29 C31 1.409(14) . ?
C30 H30 0.9500 . ?
C31 C32 1.335(16) . ?
C31 H31 0.9500 . ?
C32 C33 1.427(17) . ?
C32 H32 0.9500 . ?
C33 C34 1.365(16) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.48(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.50(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.422(15) . ?
C39 H39 0.9500 . ?
C40 C46 1.384(16) . ?
C40 C41 1.430(17) . ?
C41 C43 1.393(18) . ?
C41 C42 1.417(17) . ?
C42 H42 0.9500 . ?
C43 C44 1.35(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.37(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.377(18) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.59(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.49(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.419(14) . ?
C51 H51 0.9500 . ?
C52 C53 1.405(15) . ?
C52 C58 1.417(15) . ?
C53 C55 1.416(13) . ?
C53 C54 1.426(15) . ?
C54 H54 0.9500 . ?
C55 C56 1.386(16) . ?
C55 H55 0.9500 . ?
C56 C57 1.401(18) . ?
C56 H56 0.9500 . ?
C57 C58 1.363(16) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.467(19) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.60(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C68 1.401(12) . ?
C63 C64 1.446(13) . ?
C64 C65 1.359(13) . ?
C65 C66 1.422(13) . ?
C65 H65 0.9500 . ?
C66 C67 1.400(16) . ?
C66 C72 1.413(15) . ?
C67 C68 1.395(14) . ?
C67 C69 1.412(14) . ?
C68 H68 0.9500 . ?
C69 C70 1.393(18) . ?
C69 H69 0.9500 . ?
C70 C71 1.43(2) . ?
C70 H70 0.9500 . ?
C71 C72 1.371(17) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Gd1 O5 65.8(2) . . ?
O6 Gd1 O2 71.5(2) . . ?
O5 Gd1 O2 111.3(2) . . ?
O6 Gd1 O3 103.9(2) . . ?
O5 Gd1 O3 74.2(2) . . ?
O2 Gd1 O3 66.9(2) . . ?
O6 Gd1 O4 135.8(2) . . ?
O5 Gd1 O4 70.1(2) . . ?
O2 Gd1 O4 124.9(2) . . ?
O3 Gd1 O4 60.7(2) . . ?
O6 Gd1 O22 77.2(3) . . ?
O5 Gd1 O22 73.8(3) . . ?
O2 Gd1 O22 141.6(2) . . ?
O3 Gd1 O22 144.0(3) . . ?
O4 Gd1 O22 93.0(3) . . ?
O6 Gd1 O23 128.7(3) . . ?
O5 Gd1 O23 124.3(3) . . ?
O2 Gd1 O23 124.5(3) . . ?
O3 Gd1 O23 127.5(2) . . ?
O4 Gd1 O23 79.3(2) . . ?
O22 Gd1 O23 62.4(3) . . ?
O6 Gd1 O1 70.4(2) . . ?
O5 Gd1 O1 135.3(2) . . ?
O2 Gd1 O1 60.5(2) . . ?
O3 Gd1 O1 126.2(2) . . ?
O4 Gd1 O1 153.3(2) . . ?
O22 Gd1 O1 88.6(2) . . ?
O23 Gd1 O1 77.9(2) . . ?
O6 Gd1 O10 130.2(3) . 3_566 ?
O5 Gd1 O10 155.1(3) . 3_566 ?
O2 Gd1 O10 66.1(3) . 3_566 ?
O3 Gd1 O10 82.7(3) . 3_566 ?
O4 Gd1 O10 90.9(3) . 3_566 ?
O22 Gd1 O10 124.7(3) . 3_566 ?
O23 Gd1 O10 64.3(3) . 3_566 ?
O1 Gd1 O10 66.7(3) . 3_566 ?
O6 Gd1 O12 151.5(3) . . ?
O5 Gd1 O12 128.7(3) . . ?
O2 Gd1 O12 80.1(3) . . ?
O3 Gd1 O12 64.8(3) . . ?
O4 Gd1 O12 63.7(3) . . ?
O22 Gd1 O12 128.0(4) . . ?
O23 Gd1 O12 67.6(4) . . ?
O1 Gd1 O12 94.7(3) . . ?
O10 Gd1 O12 28.0(4) 3_566 . ?
O6 Gd1 N10 103.8(4) . . ?
O5 Gd1 N10 98.2(4) . . ?
O2 Gd1 N10 143.6(5) . . ?
O3 Gd1 N10 144.9(5) . . ?
O4 Gd1 N10 84.4(5) . . ?
O22 Gd1 N10 30.6(3) . . ?
O23 Gd1 N10 31.9(3) . . ?
O1 Gd1 N10 83.6(5) . . ?
O10 Gd1 N10 95.5(4) 3_566 . ?
O12 Gd1 N10 98.2(4) . . ?
O6 Gd1 Co2 95.03(16) . . ?
O5 Gd1 Co2 35.86(17) . . ?
O2 Gd1 Co2 104.22(15) . . ?
O3 Gd1 Co2 44.10(17) . . ?
O4 Gd1 Co2 43.73(16) . . ?
O22 Gd1 Co2 100.0(2) . . ?
O23 Gd1 Co2 120.89(19) . . ?
O1 Gd1 Co2 161.17(14) . . ?
O10 Gd1 Co2 119.4(3) 3_566 . ?
O12 Gd1 Co2 93.1(3) . . ?
N10 Gd1 Co2 112.2(5) . . ?
O7 Gd2 O8 66.2(2) . . ?
O7 Gd2 O9 103.9(3) . . ?
O8 Gd2 O9 74.5(2) . . ?
O7 Gd2 O4 72.8(2) . . ?
O8 Gd2 O4 113.4(2) . . ?
O9 Gd2 O4 67.2(2) . . ?
O7 Gd2 O3 70.8(2) . . ?
O8 Gd2 O3 135.9(2) . . ?
O9 Gd2 O3 126.7(2) . . ?
O4 Gd2 O3 60.5(2) . . ?
O7 Gd2 O18 126.7(3) . . ?
O8 Gd2 O18 118.6(3) . . ?
O9 Gd2 O18 129.2(3) . . ?
O4 Gd2 O18 127.9(2) . . ?
O3 Gd2 O18 80.1(2) . . ?
O7 Gd2 O21 134.9(2) . 3_566 ?
O8 Gd2 O21 68.8(2) . 3_566 ?
O9 Gd2 O21 60.7(2) . 3_566 ?
O4 Gd2 O21 124.9(2) . 3_566 ?
O3 Gd2 O21 153.7(2) . 3_566 ?
O18 Gd2 O21 78.2(2) . 3_566 ?
O7 Gd2 O19 77.1(3) . . ?
O8 Gd2 O19 73.9(2) . . ?
O9 Gd2 O19 144.7(2) . . ?
O4 Gd2 O19 141.7(2) . . ?
O3 Gd2 O19 87.5(2) . . ?
O18 Gd2 O19 57.5(3) . . ?
O21 Gd2 O19 93.2(2) 3_566 . ?
O7 Gd2 O12 130.3(3) . . ?
O8 Gd2 O12 156.3(3) . . ?
O9 Gd2 O12 84.0(3) . . ?
O4 Gd2 O12 65.4(3) . . ?
O3 Gd2 O12 65.9(3) . . ?
O18 Gd2 O12 68.2(4) . . ?
O21 Gd2 O12 92.2(3) 3_566 . ?
O19 Gd2 O12 122.8(4) . . ?
O7 Gd2 O11 153.0(3) . . ?
O8 Gd2 O11 130.1(3) . . ?
O9 Gd2 O11 67.5(3) . . ?
O4 Gd2 O11 80.4(3) . . ?
O3 Gd2 O11 93.4(3) . . ?
O18 Gd2 O11 68.7(4) . . ?
O21 Gd2 O11 64.9(3) 3_566 . ?
O19 Gd2 O11 125.2(3) . . ?
O12 Gd2 O11 27.6(4) . . ?
O7 Gd2 N7 100.7(4) . . ?
O8 Gd2 N7 97.0(3) . . ?
O9 Gd2 N7 147.7(3) . . ?
O4 Gd2 N7 141.5(3) . . ?
O3 Gd2 N7 81.3(3) . . ?
O18 Gd2 N7 29.7(3) . . ?
O21 Gd2 N7 87.1(3) 3_566 . ?
O19 Gd2 N7 27.9(3) . . ?
O12 Gd2 N7 95.9(4) . . ?
O11 Gd2 N7 98.2(4) . . ?
O7 Gd2 Co3 95.11(18) . . ?
O8 Gd2 Co3 36.80(16) . . ?
O9 Gd2 Co3 42.70(15) . . ?
O4 Gd2 Co3 103.72(15) . . ?
O3 Gd2 Co3 160.96(17) . . ?
O18 Gd2 Co3 118.98(17) . . ?
O21 Gd2 Co3 43.42(14) 3_566 . ?
O19 Gd2 Co3 102.13(18) . . ?
O12 Gd2 Co3 119.5(3) . . ?
O11 Gd2 Co3 94.3(3) . . ?
N7 Gd2 Co3 114.7(3) . . ?
O14 Gd3 O13 66.4(2) . . ?
O14 Gd3 O21 76.4(2) . 3_566 ?
O13 Gd3 O21 111.7(2) . 3_566 ?
O14 Gd3 O1 109.9(2) . 3_566 ?
O13 Gd3 O1 74.1(2) . 3_566 ?
O21 Gd3 O1 67.7(2) 3_566 3_566 ?
O14 Gd3 O16 122.0(2) . . ?
O13 Gd3 O16 124.8(2) . . ?
O21 Gd3 O16 123.4(2) 3_566 . ?
O1 Gd3 O16 128.0(2) 3_566 . ?
O14 Gd3 O2 136.3(2) . 3_566 ?
O13 Gd3 O2 70.3(2) . 3_566 ?
O21 Gd3 O2 125.8(2) 3_566 3_566 ?
O1 Gd3 O2 61.0(2) 3_566 3_566 ?
O16 Gd3 O2 79.8(2) . 3_566 ?
O14 Gd3 O9 68.1(2) . . ?
O13 Gd3 O9 134.2(2) . . ?
O21 Gd3 O9 60.3(2) 3_566 . ?
O1 Gd3 O9 127.0(2) 3_566 . ?
O16 Gd3 O9 77.4(2) . . ?
O2 Gd3 O9 153.9(2) 3_566 . ?
O14 Gd3 O15 82.5(2) . . ?
O13 Gd3 O15 80.9(2) . . ?
O21 Gd3 O15 147.7(2) 3_566 . ?
O1 Gd3 O15 143.7(2) 3_566 . ?
O16 Gd3 O15 51.2(2) . . ?
O2 Gd3 O15 86.2(2) 3_566 . ?
O9 Gd3 O15 89.2(2) . . ?
O14 Gd3 O10 155.2(3) . . ?
O13 Gd3 O10 131.9(3) . . ?
O21 Gd3 O10 80.3(3) 3_566 . ?
O1 Gd3 O10 68.0(3) 3_566 . ?
O16 Gd3 O10 65.3(3) . . ?
O2 Gd3 O10 65.9(3) 3_566 . ?
O9 Gd3 O10 93.0(3) . . ?
O15 Gd3 O10 114.2(3) . . ?
O14 Gd3 O11 131.2(3) . . ?
O13 Gd3 O11 156.7(3) . . ?
O21 Gd3 O11 66.2(3) 3_566 . ?
O1 Gd3 O11 84.2(3) 3_566 . ?
O16 Gd3 O11 63.2(3) . . ?
O2 Gd3 O11 91.8(3) 3_566 . ?
O9 Gd3 O11 66.6(3) . . ?
O15 Gd3 O11 113.6(3) . . ?
O10 Gd3 O11 26.4(4) . . ?
O14 Gd3 N2 103.1(2) . . ?
O13 Gd3 N2 103.0(2) . . ?
O21 Gd3 N2 141.1(2) 3_566 . ?
O1 Gd3 N2 141.6(2) 3_566 . ?
O16 Gd3 N2 25.6(2) . . ?
O2 Gd3 N2 81.8(2) 3_566 . ?
O9 Gd3 N2 83.1(2) . . ?
O15 Gd3 N2 25.6(2) . . ?
O10 Gd3 N2 89.6(3) . . ?
O11 Gd3 N2 88.5(3) . . ?
O14 Gd3 Co3 36.98(16) . . ?
O13 Gd3 Co3 97.64(17) . . ?
O21 Gd3 Co3 43.81(15) 3_566 . ?
O1 Gd3 Co3 102.24(15) 3_566 . ?
O16 Gd3 Co3 119.1(2) . . ?
O2 Gd3 Co3 161.01(15) 3_566 . ?
O9 Gd3 Co3 42.99(15) . . ?
O15 Gd3 Co3 106.86(17) . . ?
O10 Gd3 Co3 118.3(3) . . ?
O11 Gd3 Co3 95.3(3) . . ?
N2 Gd3 Co3 115.95(17) . . ?
O6 Co1 O13 163.1(3) . 3_566 ?
O6 Co1 N8 100.0(3) . . ?
O13 Co1 N8 94.1(3) 3_566 . ?
O6 Co1 N9 95.2(4) . . ?
O13 Co1 N9 93.8(4) 3_566 . ?
N8 Co1 N9 91.0(4) . . ?
O6 Co1 O1 82.9(2) . . ?
O13 Co1 O1 85.7(2) 3_566 . ?
N8 Co1 O1 99.4(3) . . ?
N9 Co1 O1 169.6(3) . . ?
O6 Co1 O2 82.5(3) . . ?
O13 Co1 O2 81.6(2) 3_566 . ?
N8 Co1 O2 165.8(3) . . ?
N9 Co1 O2 102.7(3) . . ?
O1 Co1 O2 66.9(2) . . ?
O6 Co1 Gd3 118.24(17) . 3_566 ?
O13 Co1 Gd3 45.55(17) 3_566 3_566 ?
N8 Co1 Gd3 119.4(2) . 3_566 ?
N9 Co1 Gd3 126.6(3) . 3_566 ?
O1 Co1 Gd3 47.58(16) . 3_566 ?
O2 Co1 Gd3 48.88(16) . 3_566 ?
O6 Co1 Gd1 44.55(17) . . ?
O13 Co1 Gd1 118.89(18) 3_566 . ?
N8 Co1 Gd1 126.7(2) . . ?
N9 Co1 Gd1 123.8(3) . . ?
O1 Co1 Gd1 48.80(17) . . ?
O2 Co1 Gd1 47.24(16) . . ?
Gd3 Co1 Gd1 73.70(3) 3_566 . ?
O7 Co2 O5 163.1(3) . . ?
O7 Co2 N5 97.0(4) . . ?
O5 Co2 N5 95.7(4) . . ?
O7 Co2 N6 94.4(4) . . ?
O5 Co2 N6 95.9(4) . . ?
N5 Co2 N6 92.8(5) . . ?
O7 Co2 O4 83.6(3) . . ?
O5 Co2 O4 81.3(3) . . ?
N5 Co2 O4 165.7(4) . . ?
N6 Co2 O4 101.4(3) . . ?
O7 Co2 O3 81.3(3) . . ?
O5 Co2 O3 85.6(3) . . ?
N5 Co2 O3 100.3(4) . . ?
N6 Co2 O3 166.6(3) . . ?
O4 Co2 O3 65.6(2) . . ?
O7 Co2 Gd1 118.3(2) . . ?
O5 Co2 Gd1 45.0(2) . . ?
N5 Co2 Gd1 120.8(4) . . ?
N6 Co2 Gd1 126.4(3) . . ?
O4 Co2 Gd1 48.33(17) . . ?
O3 Co2 Gd1 47.77(17) . . ?
O7 Co2 Gd2 43.7(2) . . ?
O5 Co2 Gd2 119.4(2) . . ?
N5 Co2 Gd2 125.0(3) . . ?
N6 Co2 Gd2 120.8(3) . . ?
O4 Co2 Gd2 47.73(17) . . ?
O3 Co2 Gd2 48.39(16) . . ?
Gd1 Co2 Gd2 74.65(3) . . ?
O14 Co3 O8 164.2(3) . . ?
O14 Co3 N3 92.2(3) . . ?
O8 Co3 N3 99.3(3) . . ?
O14 Co3 N4 97.6(3) . . ?
O8 Co3 N4 92.3(3) . . ?
N3 Co3 N4 94.7(4) . . ?
O14 Co3 O9 79.8(2) . . ?
O8 Co3 O9 86.2(3) . . ?
N3 Co3 O9 162.5(3) . . ?
N4 Co3 O9 101.8(3) . . ?
O14 Co3 O21 87.5(3) . 3_566 ?
O8 Co3 O21 80.3(2) . 3_566 ?
N3 Co3 O21 97.6(3) . 3_566 ?
N4 Co3 O21 166.5(3) . 3_566 ?
O9 Co3 O21 66.7(2) . 3_566 ?
O14 Co3 Gd3 45.18(19) . . ?
O8 Co3 Gd3 119.40(19) . . ?
N3 Co3 Gd3 114.1(2) . . ?
N4 Co3 Gd3 130.6(3) . . ?
O9 Co3 Gd3 49.74(16) . . ?
O21 Co3 Gd3 47.69(16) 3_566 . ?
O14 Co3 Gd2 118.60(19) . . ?
O8 Co3 Gd2 45.61(19) . . ?
N3 Co3 Gd2 128.8(2) . . ?
N4 Co3 Gd2 118.0(3) . . ?
O9 Co3 Gd2 46.81(17) . . ?
O21 Co3 Gd2 49.16(15) 3_566 . ?
Gd3 Co3 Gd2 74.62(3) . . ?
C63 O1 Co1 123.5(5) . . ?
C63 O1 Gd3 116.2(5) . 3_566 ?
Co1 O1 Gd3 89.3(2) . 3_566 ?
C63 O1 Gd1 124.5(5) . . ?
Co1 O1 Gd1 88.6(2) . . ?
Gd3 O1 Gd1 107.1(2) 3_566 . ?
C1 O2 Co1 118.4(5) . . ?
C1 O2 Gd1 117.0(5) . . ?
Co1 O2 Gd1 89.8(2) . . ?
C1 O2 Gd3 127.1(5) . 3_566 ?
Co1 O2 Gd3 87.6(2) . 3_566 ?
Gd1 O2 Gd3 107.4(2) . 3_566 ?
C2 O3 Co2 121.0(6) . . ?
C2 O3 Gd1 116.1(5) . . ?
Co2 O3 Gd1 88.1(2) . . ?
C2 O3 Gd2 125.8(5) . . ?
Co2 O3 Gd2 87.6(2) . . ?
Gd1 O3 Gd2 109.0(3) . . ?
C26 O4 Co2 117.0(6) . . ?
C26 O4 Gd2 116.7(5) . . ?
Co2 O4 Gd2 88.6(2) . . ?
C26 O4 Gd1 127.0(6) . . ?
Co2 O4 Gd1 87.9(2) . . ?
Gd2 O4 Gd1 109.2(2) . . ?
C3 O5 Co2 128.3(7) . . ?
C3 O5 Gd1 121.9(6) . . ?
Co2 O5 Gd1 99.1(3) . . ?
C4 O6 Co1 134.7(6) . . ?
C4 O6 Gd1 122.6(5) . . ?
Co1 O6 Gd1 99.5(2) . . ?
C13 O7 Co2 134.6(7) . . ?
C13 O7 Gd2 122.1(6) . . ?
Co2 O7 Gd2 100.7(3) . . ?
C14 O8 Co3 130.9(6) . . ?
C14 O8 Gd2 120.8(5) . . ?
Co3 O8 Gd2 97.6(3) . . ?
C25 O9 Co3 121.3(5) . . ?
C25 O9 Gd2 117.8(5) . . ?
Co3 O9 Gd2 90.5(2) . . ?
C25 O9 Gd3 123.4(5) . . ?
Co3 O9 Gd3 87.3(2) . . ?
Gd2 O9 Gd3 108.6(2) . . ?
O11 O10 N1 58.6(8) . . ?
O11 O10 O12 117.2(12) . 3_566 ?
N1 O10 O12 58.8(7) . 3_566 ?
O11 O10 Gd3 77.8(8) . . ?
N1 O10 Gd3 131.1(8) . . ?
O12 O10 Gd3 150.1(10) 3_566 . ?
O11 O10 Gd1 157.2(10) . 3_566 ?
N1 O10 Gd1 132.1(7) . 3_566 ?
O12 O10 Gd1 78.3(8) 3_566 3_566 ?
Gd3 O10 Gd1 96.6(4) . 3_566 ?
O10 O11 N1 63.6(8) . . ?
O10 O11 O12 124.5(13) . . ?
N1 O11 O12 61.1(8) . . ?
O10 O11 Gd3 75.7(8) . . ?
N1 O11 Gd3 133.6(8) . . ?
O12 O11 Gd3 153.9(11) . . ?
O10 O11 Gd2 152.3(11) . . ?
N1 O11 Gd2 130.7(7) . . ?
O12 O11 Gd2 73.1(8) . . ?
Gd3 O11 Gd2 95.8(4) . . ?
N1 O12 O11 57.7(8) . . ?
N1 O12 O10 60.0(8) . 3_566 ?
O11 O12 O10 117.6(12) . 3_566 ?
N1 O12 Gd2 133.3(7) . . ?
O11 O12 Gd2 79.3(8) . . ?
O10 O12 Gd2 158.3(10) 3_566 . ?
N1 O12 Gd1 129.0(7) . . ?
O11 O12 Gd1 153.0(11) . . ?
O10 O12 Gd1 73.7(7) 3_566 . ?
Gd2 O12 Gd1 97.4(4) . . ?
C15 O13 Co1 131.7(6) . 3_566 ?
C15 O13 Gd3 122.0(6) . . ?
Co1 O13 Gd3 97.5(2) 3_566 . ?
C16 O14 Co3 129.9(6) . . ?
C16 O14 Gd3 122.2(6) . . ?
Co3 O14 Gd3 97.8(3) . . ?
N2 O15 Gd3 96.0(6) . . ?
N2 O16 Gd3 98.6(5) . . ?
N7 O18 Gd2 89.3(6) . . ?
N7 O19 Gd2 90.7(7) . . ?
C64 O21 Co3 118.9(5) . 3_566 ?
C64 O21 Gd3 117.4(5) . 3_566 ?
Co3 O21 Gd3 88.5(2) 3_566 3_566 ?
C64 O21 Gd2 126.5(5) . 3_566 ?
Co3 O21 Gd2 87.4(2) 3_566 3_566 ?
Gd3 O21 Gd2 108.1(2) 3_566 3_566 ?
N10 O22 Gd1 91.2(9) . . ?
N10 O23 Gd1 89.0(9) . . ?
O11 N1 O11 180.0(7) 3_566 . ?
O11 N1 O12 118.8(8) 3_566 . ?
O11 N1 O12 61.2(8) . . ?
O11 N1 O12 61.2(8) 3_566 3_566 ?
O11 N1 O12 118.8(8) . 3_566 ?
O12 N1 O12 180.0 . 3_566 ?
O11 N1 O10 57.7(8) 3_566 3_566 ?
O11 N1 O10 122.3(8) . 3_566 ?
O12 N1 O10 61.2(8) . 3_566 ?
O12 N1 O10 118.8(8) 3_566 3_566 ?
O11 N1 O10 122.3(8) 3_566 . ?
O11 N1 O10 57.7(8) . . ?
O12 N1 O10 118.8(8) . . ?
O12 N1 O10 61.2(8) 3_566 . ?
O10 N1 O10 180.0(11) 3_566 . ?
O17 N2 O15 122.1(10) . . ?
O17 N2 O16 123.7(10) . . ?
O15 N2 O16 114.2(8) . . ?
O17 N2 Gd3 178.9(8) . . ?
O15 N2 Gd3 58.4(5) . . ?
O16 N2 Gd3 55.8(5) . . ?
C35 N3 Co3 163.5(9) . . ?
C37 N4 Co3 160.7(14) . . ?
C47 N5 Co2 172(2) . . ?
C49 N6 Co2 166.6(15) . . ?
O19 N7 O20 117.1(13) . . ?
O19 N7 O18 122.1(10) . . ?
O20 N7 O18 120.7(13) . . ?
O19 N7 Gd2 61.4(5) . . ?
O20 N7 Gd2 177.3(12) . . ?
O18 N7 Gd2 61.0(5) . . ?
C59 N8 Co1 167.5(9) . . ?
C61 N9 Co1 169.6(17) . . ?
O22 N10 O24 108.7(17) . . ?
O22 N10 O23 117.2(16) . . ?
O24 N10 O23 134(2) . . ?
O22 N10 Gd1 58.3(8) . . ?
O24 N10 Gd1 167.0(17) . . ?
O23 N10 Gd1 59.1(8) . . ?
C54 C1 O2 123.9(9) . . ?
C54 C1 C2 118.8(9) . . ?
O2 C1 C2 117.1(8) . . ?
C51 C2 O3 122.9(9) . . ?
C51 C2 C1 120.5(9) . . ?
O3 C2 C1 116.6(8) . . ?
O5 C3 C8 124.2(9) . . ?
O5 C3 C4 115.1(8) . . ?
C8 C3 C4 120.6(9) . . ?
O6 C4 C5 126.9(8) . . ?
O6 C4 C3 114.2(8) . . ?
C5 C4 C3 118.9(8) . . ?
C4 C5 C6 122.1(9) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C12 122.2(10) . . ?
C5 C6 C7 118.9(9) . . ?
C12 C6 C7 118.9(9) . . ?
C8 C7 C9 122.7(12) . . ?
C8 C7 C6 118.8(10) . . ?
C9 C7 C6 118.5(11) . . ?
C3 C8 C7 120.6(10) . . ?
C3 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C7 121.3(14) . . ?
C10 C9 H9 119.3 . . ?
C7 C9 H9 119.3 . . ?
C9 C10 C11 120.2(12) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 120.6(11) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C6 120.4(11) . . ?
C11 C12 H12 119.8 . . ?
C6 C12 H12 119.8 . . ?
O7 C13 C42 124.5(10) . . ?
O7 C13 C14 115.9(9) . . ?
C42 C13 C14 119.6(10) . . ?
C39 C14 O8 124.8(9) . . ?
C39 C14 C13 121.5(9) . . ?
O8 C14 C13 113.8(8) . . ?
C20 C15 O13 125.6(10) . . ?
C20 C15 C16 121.5(9) . . ?
O13 C15 C16 112.9(8) . . ?
O14 C16 C17 123.5(9) . . ?
O14 C16 C15 116.5(8) . . ?
C17 C16 C15 120.0(9) . . ?
C16 C17 C18 119.7(10) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C24 C18 C19 119.3(11) . . ?
C24 C18 C17 121.3(12) . . ?
C19 C18 C17 119.3(10) . . ?
C21 C19 C20 121.6(13) . . ?
C21 C19 C18 119.0(12) . . ?
C20 C19 C18 119.4(10) . . ?
C15 C20 C19 120.1(11) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C19 121.5(17) . . ?
C22 C21 H21 119.2 . . ?
C19 C21 H21 119.2 . . ?
C21 C22 C23 119.3(15) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 121.2(15) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C18 119.5(16) . . ?
C23 C24 H24 120.3 . . ?
C18 C24 H24 120.3 . . ?
C30 C25 O9 123.7(8) . . ?
C30 C25 C26 121.1(8) . . ?
O9 C25 C26 115.2(7) . . ?
C27 C26 O4 124.6(8) . . ?
C27 C26 C25 117.8(8) . . ?
O4 C26 C25 117.6(8) . . ?
C26 C27 C28 122.1(9) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C27 C28 C29 119.5(9) . . ?
C27 C28 C34 121.7(10) . . ?
C29 C28 C34 118.8(10) . . ?
C30 C29 C31 123.1(9) . . ?
C30 C29 C28 118.3(9) . . ?
C31 C29 C28 118.6(10) . . ?
C25 C30 C29 121.1(9) . . ?
C25 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C32 C31 C29 122.8(11) . . ?
C32 C31 H31 118.6 . . ?
C29 C31 H31 118.6 . . ?
C31 C32 C33 118.6(10) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 H32 120.7 . . ?
C34 C33 C32 121.6(10) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C33 C34 C28 119.5(11) . . ?
C33 C34 H34 120.2 . . ?
C28 C34 H34 120.2 . . ?
N3 C35 C36 176.6(17) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 C38 177(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C14 C39 C40 120.4(10) . . ?
C14 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C46 C40 C39 122.8(11) . . ?
C46 C40 C41 118.7(11) . . ?
C39 C40 C41 118.5(10) . . ?
C43 C41 C42 123.7(12) . . ?
C43 C41 C40 116.8(12) . . ?
C42 C41 C40 119.5(11) . . ?
C13 C42 C41 120.4(11) . . ?
C13 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C41 122.8(15) . . ?
C44 C43 H43 118.6 . . ?
C41 C43 H43 118.6 . . ?
C43 C44 C45 120.5(13) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C46 119.0(13) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 H45 120.5 . . ?
C45 C46 C40 122.1(12) . . ?
C45 C46 H46 118.9 . . ?
C40 C46 H46 118.9 . . ?
N5 C47 C48 169(5) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N6 C49 C50 176(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C2 C51 C52 121.3(10) . . ?
C2 C51 H51 119.4 . . ?
C52 C51 H51 119.4 . . ?
C53 C52 C58 117.8(9) . . ?
C53 C52 C51 118.5(9) . . ?
C58 C52 C51 123.6(10) . . ?
C52 C53 C55 120.0(10) . . ?
C52 C53 C54 119.7(8) . . ?
C55 C53 C54 120.3(10) . . ?
C1 C54 C53 121.2(9) . . ?
C1 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C56 C55 C53 120.0(11) . . ?
C56 C55 H55 120.0 . . ?
C53 C55 H55 120.0 . . ?
C55 C56 C57 120.1(10) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C58 C57 C56 120.0(11) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C52 122.0(12) . . ?
C57 C58 H58 119.0 . . ?
C52 C58 H58 119.0 . . ?
N8 C59 C60 175.4(15) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N9 C61 C62 166(3) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O1 C63 C68 123.2(9) . . ?
O1 C63 C64 117.0(8) . . ?
C68 C63 C64 119.8(9) . . ?
C65 C64 O21 124.0(8) . . ?
C65 C64 C63 119.2(8) . . ?
O21 C64 C63 116.8(8) . . ?
C64 C65 C66 121.7(9) . . ?
C64 C65 H65 119.2 . . ?
C66 C65 H65 119.2 . . ?
C67 C66 C72 119.8(10) . . ?
C67 C66 C65 118.3(9) . . ?
C72 C66 C65 121.9(10) . . ?
C68 C67 C66 121.6(8) . . ?
C68 C67 C69 119.7(11) . . ?
C66 C67 C69 118.7(10) . . ?
C67 C68 C63 119.2(9) . . ?
C67 C68 H68 120.4 . . ?
C63 C68 H68 120.4 . . ?
C70 C69 C67 120.9(12) . . ?
C70 C69 H69 119.5 . . ?
C67 C69 H69 119.5 . . ?
C69 C70 C71 120.1(10) . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C72 C71 C70 118.6(11) . . ?
C72 C71 H71 120.7 . . ?
C70 C71 H71 120.7 . . ?
C71 C72 C66 121.9(13) . . ?
C71 C72 H72 119.0 . . ?
C66 C72 H72 119.0 . . ?

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
O12 O10 O11 N1 4.5(12) 3_566 . . . ?
Gd3 O10 O11 N1 156.9(7) . . . . ?
Gd1 O10 O11 N1 -125(2) 3_566 . . . ?
N1 O10 O11 O12 4.9(13) . . . . ?
O12 O10 O11 O12 9(2) 3_566 . . . ?
Gd3 O10 O11 O12 161.8(15) . . . . ?
Gd1 O10 O11 O12 -120(2) 3_566 . . . ?
N1 O10 O11 Gd3 -156.9(7) . . . . ?
O12 O10 O11 Gd3 -152.4(13) 3_566 . . . ?
Gd1 O10 O11 Gd3 78(2) 3_566 . . . ?
N1 O10 O11 Gd2 128(2) . . . . ?
O12 O10 O11 Gd2 132.8(18) 3_566 . . . ?
Gd3 O10 O11 Gd2 -75(2) . . . . ?
Gd1 O10 O11 Gd2 3(4) 3_566 . . . ?
O10 O11 O12 N1 -5.0(13) . . . . ?
Gd3 O11 O12 N1 131(2) . . . . ?
Gd2 O11 O12 N1 -161.1(7) . . . . ?
O10 O11 O12 O10 -9(2) . . . 3_566 ?
N1 O11 O12 O10 -4.4(11) . . . 3_566 ?
Gd3 O11 O12 O10 127(2) . . . 3_566 ?
Gd2 O11 O12 O10 -165.5(14) . . . 3_566 ?
O10 O11 O12 Gd2 156.1(15) . . . . ?
N1 O11 O12 Gd2 161.1(7) . . . . ?
Gd3 O11 O12 Gd2 -67(2) . . . . ?
O10 O11 O12 Gd1 -119(2) . . . . ?
N1 O11 O12 Gd1 -114(2) . . . . ?
Gd3 O11 O12 Gd1 18(4) . . . . ?
Gd2 O11 O12 Gd1 85(2) . . . . ?
O10 O11 N1 O12 175.4(12) . . . . ?
Gd3 O11 N1 O12 -152.9(15) . . . . ?
Gd2 O11 N1 O12 24.1(9) . . . . ?
O10 O11 N1 O12 -4.6(12) . . . 3_566 ?
O12 O11 N1 O12 180.002(2) . . . 3_566 ?
Gd3 O11 N1 O12 27.1(15) . . . 3_566 ?
Gd2 O11 N1 O12 -155.9(9) . . . 3_566 ?
O10 O11 N1 O10 179.998(3) . . . 3_566 ?
O12 O11 N1 O10 4.6(12) . . . 3_566 ?
Gd3 O11 N1 O10 -148.3(9) . . . 3_566 ?
Gd2 O11 N1 O10 28.7(14) . . . 3_566 ?
O12 O11 N1 O10 -175.4(12) . . . . ?
Gd3 O11 N1 O10 31.7(9) . . . . ?
Gd2 O11 N1 O10 -151.3(14) . . . . ?
O11 O12 N1 O11 180.003(3) . . . 3_566 ?
O10 O12 N1 O11 -4.5(12) 3_566 . . 3_566 ?
Gd2 O12 N1 O11 154.0(10) . . . 3_566 ?
Gd1 O12 N1 O11 -32.3(14) . . . 3_566 ?
O10 O12 N1 O11 175.5(12) 3_566 . . . ?
Gd2 O12 N1 O11 -26.0(10) . . . . ?
Gd1 O12 N1 O11 147.7(14) . . . . ?
O11 O12 N1 O10 -175.5(12) . . . 3_566 ?
Gd2 O12 N1 O10 158.5(15) . . . 3_566 ?
Gd1 O12 N1 O10 -27.9(9) . . . 3_566 ?
O11 O12 N1 O10 4.5(12) . . . . ?
O10 O12 N1 O10 180.002(2) 3_566 . . . ?
Gd2 O12 N1 O10 -21.5(15) . . . . ?
Gd1 O12 N1 O10 152.1(9) . . . . ?
O11 O10 N1 O11 179.996(2) . . . 3_566 ?
O12 O10 N1 O11 4.6(12) 3_566 . . 3_566 ?
Gd3 O10 N1 O11 149.3(9) . . . 3_566 ?
Gd1 O10 N1 O11 -25.3(14) 3_566 . . 3_566 ?
O12 O10 N1 O11 -175.4(12) 3_566 . . . ?
Gd3 O10 N1 O11 -30.7(9) . . . . ?
Gd1 O10 N1 O11 154.7(14) 3_566 . . . ?
O11 O10 N1 O12 -4.6(12) . . . . ?
O12 O10 N1 O12 179.998(2) 3_566 . . . ?
Gd3 O10 N1 O12 -35.3(13) . . . . ?
Gd1 O10 N1 O12 150.1(10) 3_566 . . . ?
O11 O10 N1 O12 175.4(12) . . . 3_566 ?
Gd3 O10 N1 O12 144.7(13) . . . 3_566 ?
Gd1 O10 N1 O12 -29.9(10) 3_566 . . 3_566 ?
Gd3 O15 N2 O17 -178.9(9) . . . . ?
Gd3 O15 N2 O16 1.7(9) . . . . ?
Gd3 O16 N2 O17 178.9(9) . . . . ?
Gd3 O16 N2 O15 -1.8(9) . . . . ?
Gd2 O19 N7 O20 -177.5(13) . . . . ?
Gd2 O19 N7 O18 6.7(12) . . . . ?
Gd2 O18 N7 O19 -6.7(12) . . . . ?
Gd2 O18 N7 O20 177.6(13) . . . . ?
Gd1 O22 N10 O24 -179(2) . . . . ?
Gd1 O22 N10 O23 4.3(17) . . . . ?
Gd1 O23 N10 O22 -4.3(17) . . . . ?
Gd1 O23 N10 O24 180(3) . . . . ?
Co1 O2 C1 C54 53.2(11) . . . . ?
Gd1 O2 C1 C54 158.9(7) . . . . ?
Gd3 O2 C1 C54 -57.3(11) 3_566 . . . ?
Co1 O2 C1 C2 -121.6(7) . . . . ?
Gd1 O2 C1 C2 -15.9(9) . . . . ?
Gd3 O2 C1 C2 127.9(7) 3_566 . . . ?
Co2 O3 C2 C51 -54.1(11) . . . . ?
Gd1 O3 C2 C51 -158.7(8) . . . . ?
Gd2 O3 C2 C51 57.9(12) . . . . ?
Co2 O3 C2 C1 126.7(7) . . . . ?
Gd1 O3 C2 C1 22.1(10) . . . . ?
Gd2 O3 C2 C1 -121.3(7) . . . . ?
C54 C1 C2 C51 1.5(14) . . . . ?
O2 C1 C2 C51 176.6(8) . . . . ?
C54 C1 C2 O3 -179.3(8) . . . . ?
O2 C1 C2 O3 -4.2(12) . . . . ?
Co2 O5 C3 C8 51.5(15) . . . . ?
Gd1 O5 C3 C8 -171.7(9) . . . . ?
Co2 O5 C3 C4 -132.4(8) . . . . ?
Gd1 O5 C3 C4 4.4(12) . . . . ?
Co1 O6 C4 C5 -31.1(16) . . . . ?
Gd1 O6 C4 C5 173.9(8) . . . . ?
Co1 O6 C4 C3 149.0(7) . . . . ?
Gd1 O6 C4 C3 -6.0(12) . . . . ?
O5 C3 C4 O6 1.0(13) . . . . ?
C8 C3 C4 O6 177.2(10) . . . . ?
O5 C3 C4 C5 -179.0(9) . . . . ?
C8 C3 C4 C5 -2.7(16) . . . . ?
O6 C4 C5 C6 179.7(10) . . . . ?
C3 C4 C5 C6 -0.4(15) . . . . ?
C4 C5 C6 C12 -177.9(10) . . . . ?
C4 C5 C6 C7 2.9(16) . . . . ?
C5 C6 C7 C8 -2.2(17) . . . . ?
C12 C6 C7 C8 178.4(11) . . . . ?
C5 C6 C7 C9 176.8(12) . . . . ?
C12 C6 C7 C9 -2.5(18) . . . . ?
O5 C3 C8 C7 179.2(11) . . . . ?
C4 C3 C8 C7 3.3(19) . . . . ?
C9 C7 C8 C3 -179.8(13) . . . . ?
C6 C7 C8 C3 -0.8(19) . . . . ?
C8 C7 C9 C10 -180.0(15) . . . . ?
C6 C7 C9 C10 1(2) . . . . ?
C7 C9 C10 C11 0(3) . . . . ?
C9 C10 C11 C12 1(2) . . . . ?
C10 C11 C12 C6 -3(2) . . . . ?
C5 C6 C12 C11 -175.8(11) . . . . ?
C7 C6 C12 C11 3.5(17) . . . . ?
Co2 O7 C13 C42 28.1(17) . . . . ?
Gd2 O7 C13 C42 -173.7(10) . . . . ?
Co2 O7 C13 C14 -150.8(8) . . . . ?
Gd2 O7 C13 C14 7.4(13) . . . . ?
Co3 O8 C14 C39 -51.7(14) . . . . ?
Gd2 O8 C14 C39 172.2(8) . . . . ?
Co3 O8 C14 C13 126.8(8) . . . . ?
Gd2 O8 C14 C13 -9.3(11) . . . . ?
O7 C13 C14 C39 179.9(10) . . . . ?
C42 C13 C14 C39 0.9(17) . . . . ?
O7 C13 C14 O8 1.4(13) . . . . ?
C42 C13 C14 O8 -177.6(10) . . . . ?
Co1 O13 C15 C20 40.9(15) 3_566 . . . ?
Gd3 O13 C15 C20 -179.4(9) . . . . ?
Co1 O13 C15 C16 -138.5(7) 3_566 . . . ?
Gd3 O13 C15 C16 1.1(12) . . . . ?
Co3 O14 C16 C17 -44.8(15) . . . . ?
Gd3 O14 C16 C17 177.7(8) . . . . ?
Co3 O14 C16 C15 133.7(8) . . . . ?
Gd3 O14 C16 C15 -3.7(12) . . . . ?
C20 C15 C16 O14 -177.9(10) . . . . ?
O13 C15 C16 O14 1.6(13) . . . . ?
C20 C15 C16 C17 0.7(17) . . . . ?
O13 C15 C16 C17 -179.8(10) . . . . ?
O14 C16 C17 C18 176.6(10) . . . . ?
C15 C16 C17 C18 -1.9(17) . . . . ?
C16 C17 C18 C24 -177.8(13) . . . . ?
C16 C17 C18 C19 0.3(19) . . . . ?
C24 C18 C19 C21 3(2) . . . . ?
C17 C18 C19 C21 -175.5(15) . . . . ?
C24 C18 C19 C20 -179.3(14) . . . . ?
C17 C18 C19 C20 2(2) . . . . ?
O13 C15 C20 C19 -177.3(11) . . . . ?
C16 C15 C20 C19 2.2(18) . . . . ?
C21 C19 C20 C15 174.2(15) . . . . ?
C18 C19 C20 C15 -4(2) . . . . ?
C20 C19 C21 C22 -178(2) . . . . ?
C18 C19 C21 C22 0(3) . . . . ?
C19 C21 C22 C23 -1(4) . . . . ?
C21 C22 C23 C24 -2(4) . . . . ?
C22 C23 C24 C18 4(3) . . . . ?
C19 C18 C24 C23 -5(3) . . . . ?
C17 C18 C24 C23 173.3(17) . . . . ?
Co3 O9 C25 C30 51.4(11) . . . . ?
Gd2 O9 C25 C30 160.8(7) . . . . ?
Gd3 O9 C25 C30 -58.0(10) . . . . ?
Co3 O9 C25 C26 -130.1(7) . . . . ?
Gd2 O9 C25 C26 -20.7(9) . . . . ?
Gd3 O9 C25 C26 120.4(7) . . . . ?
Co2 O4 C26 C27 -60.3(12) . . . . ?
Gd2 O4 C26 C27 -163.4(8) . . . . ?
Gd1 O4 C26 C27 49.2(13) . . . . ?
Co2 O4 C26 C25 118.4(7) . . . . ?
Gd2 O4 C26 C25 15.2(11) . . . . ?
Gd1 O4 C26 C25 -132.1(7) . . . . ?
C30 C25 C26 C27 0.5(14) . . . . ?
O9 C25 C26 C27 -178.1(8) . . . . ?
C30 C25 C26 O4 -178.3(8) . . . . ?
O9 C25 C26 O4 3.2(12) . . . . ?
O4 C26 C27 C28 177.5(9) . . . . ?
C25 C26 C27 C28 -1.2(15) . . . . ?
C26 C27 C28 C29 0.3(16) . . . . ?
C26 C27 C28 C34 179.2(11) . . . . ?
C27 C28 C29 C30 1.3(14) . . . . ?
C34 C28 C29 C30 -177.6(10) . . . . ?
C27 C28 C29 C31 -179.3(10) . . . . ?
C34 C28 C29 C31 1.8(15) . . . . ?
O9 C25 C30 C29 179.6(8) . . . . ?
C26 C25 C30 C29 1.2(14) . . . . ?
C31 C29 C30 C25 178.6(9) . . . . ?
C28 C29 C30 C25 -2.1(14) . . . . ?
C30 C29 C31 C32 179.3(10) . . . . ?
C28 C29 C31 C32 0.0(16) . . . . ?
C29 C31 C32 C33 -1.0(16) . . . . ?
C31 C32 C33 C34 0.4(17) . . . . ?
C32 C33 C34 C28 1.4(18) . . . . ?
C27 C28 C34 C33 178.7(11) . . . . ?
C29 C28 C34 C33 -2.4(17) . . . . ?
O8 C14 C39 C40 -179.5(10) . . . . ?
C13 C14 C39 C40 2.1(17) . . . . ?
C14 C39 C40 C46 177.4(13) . . . . ?
C14 C39 C40 C41 -3.8(19) . . . . ?
C46 C40 C41 C43 1(2) . . . . ?
C39 C40 C41 C43 -177.5(15) . . . . ?
C46 C40 C41 C42 -178.6(15) . . . . ?
C39 C40 C41 C42 2(2) . . . . ?
O7 C13 C42 C41 178.9(13) . . . . ?
C14 C13 C42 C41 -2(2) . . . . ?
C43 C41 C42 C13 -179.5(17) . . . . ?
C40 C41 C42 C13 0(2) . . . . ?
C42 C41 C43 C44 177(2) . . . . ?
C40 C41 C43 C44 -3(3) . . . . ?
C41 C43 C44 C45 3(3) . . . . ?
C43 C44 C45 C46 -2(3) . . . . ?
C44 C45 C46 C40 1(3) . . . . ?
C39 C40 C46 C45 178.4(15) . . . . ?
C41 C40 C46 C45 0(2) . . . . ?
O3 C2 C51 C52 179.8(9) . . . . ?
C1 C2 C51 C52 -1.0(15) . . . . ?
C2 C51 C52 C53 0.1(15) . . . . ?
C2 C51 C52 C58 178.5(10) . . . . ?
C58 C52 C53 C55 3.5(14) . . . . ?
C51 C52 C53 C55 -178.1(9) . . . . ?
C58 C52 C53 C54 -178.1(9) . . . . ?
C51 C52 C53 C54 0.4(14) . . . . ?
O2 C1 C54 C53 -175.7(8) . . . . ?
C2 C1 C54 C53 -1.0(13) . . . . ?
C52 C53 C54 C1 0.1(14) . . . . ?
C55 C53 C54 C1 178.6(9) . . . . ?
C52 C53 C55 C56 -3.2(15) . . . . ?
C54 C53 C55 C56 178.3(9) . . . . ?
C53 C55 C56 C57 1.9(15) . . . . ?
C55 C56 C57 C58 -0.9(16) . . . . ?
C56 C57 C58 C52 1.2(16) . . . . ?
C53 C52 C58 C57 -2.5(15) . . . . ?
C51 C52 C58 C57 179.1(10) . . . . ?
Co1 N9 C61 C62 -13(18) . . . . ?
Co1 O1 C63 C68 52.6(11) . . . . ?
Gd3 O1 C63 C68 160.6(7) 3_566 . . . ?
Gd1 O1 C63 C68 -62.1(10) . . . . ?
Co1 O1 C63 C64 -127.5(7) . . . . ?
Gd3 O1 C63 C64 -19.5(9) 3_566 . . . ?
Gd1 O1 C63 C64 117.8(7) . . . . ?
Co3 O21 C64 C65 -60.5(10) 3_566 . . . ?
Gd3 O21 C64 C65 -165.2(7) 3_566 . . . ?
Gd2 O21 C64 C65 49.6(11) 3_566 . . . ?
Co3 O21 C64 C63 118.8(7) 3_566 . . . ?
Gd3 O21 C64 C63 14.1(9) 3_566 . . . ?
Gd2 O21 C64 C63 -131.1(6) 3_566 . . . ?
O1 C63 C64 C65 -176.9(8) . . . . ?
C68 C63 C64 C65 3.0(13) . . . . ?
O1 C63 C64 O21 3.7(11) . . . . ?
C68 C63 C64 O21 -176.3(8) . . . . ?
O21 C64 C65 C66 178.7(8) . . . . ?
C63 C64 C65 C66 -0.5(13) . . . . ?
C64 C65 C66 C67 -2.6(14) . . . . ?
C64 C65 C66 C72 178.7(9) . . . . ?
C72 C66 C67 C68 -177.9(10) . . . . ?
C65 C66 C67 C68 3.4(14) . . . . ?
C72 C66 C67 C69 1.4(15) . . . . ?
C65 C66 C67 C69 -177.4(10) . . . . ?
C66 C67 C68 C63 -1.0(15) . . . . ?
C69 C67 C68 C63 179.8(10) . . . . ?
O1 C63 C68 C67 177.7(9) . . . . ?
C64 C63 C68 C67 -2.2(14) . . . . ?
C68 C67 C69 C70 179.8(11) . . . . ?
C66 C67 C69 C70 0.6(16) . . . . ?
C67 C69 C70 C71 -1.8(18) . . . . ?
C69 C70 C71 C72 1.0(17) . . . . ?
C70 C71 C72 C66 0.9(16) . . . . ?
C67 C66 C72 C71 -2.1(15) . . . . ?
C65 C66 C72 C71 176.6(10) . . . . ?

_refine_diff_density_max         2.546
_refine_diff_density_min         -1.248
_refine_diff_density_rms         0.192





#=============================================================================#
#    Luis Cunha-Silva @ LAQV / REQUIMTE & DQB-FCUP  *  23/11/2015  *   END    #
#=============================================================================#
####################################################################### 
# 
# 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_ni6gd6sq
_database_code_depnum_ccdc_archive 'CCDC 1417453'
_audit_update_record             
;
2015-11-23 deposited with the CCDC.
2015-11-25 downloaded from the CCDC.
;

# ========================================================================= #

_audit_creation_method           'SHELXL-2014/7 and enCIFer'
_shelx_SHELXL_version_number     2014/7
_audit_creation_date             '23 November 2015'

# ========================================================================= #


_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C144 H112 Gd6 N18 Ni6 O44'
_chemical_formula_sum            'C144 H112 Gd6 N18 Ni6 O44'
_chemical_formula_weight         4094.27


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'
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      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'

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

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

_cell_length_a                   35.3299(16)
_cell_length_b                   22.8072(10)
_cell_length_c                   22.7035(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18293.9(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9995
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      25.97

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_F_000             8024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    2.815
_shelx_estimated_absorpt_T_min   0.486
_shelx_estimated_absorpt_T_max   0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_process_details   
; 
'SADABS V2012/1 (Bruker AXS Inc.)' 
;


_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50796
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.684
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996


_reflns_number_total             8189
_reflns_number_gt                5393
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1089P)²+159.3171P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8189
_refine_ls_number_parameters     514
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1992
_refine_ls_wR_factor_gt          0.1531
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.046
_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
Gd1 Gd 0.08249(2) 0.44373(2) 0.43648(2) 0.0561(2) Uani 1 1 d . . . . .
Gd2 Gd 0.0000 0.34716(2) 0.49071(3) 0.0486(2) Uani 1 2 d S T P . .
Ni1 Ni 0.15707(6) 0.5000 0.5000 0.0771(6) Uani 1 2 d S T P . .
Ni2 Ni 0.07823(4) 0.30093(5) 0.43194(5) 0.0609(4) Uani 1 1 d . . . . .
O1 O 0.0378(4) 0.5000 0.5000 0.062(4) Uani 0.6 2 d S TU P . .
O2 O 0.0178(4) 0.4546(4) 0.4826(5) 0.044(3) Uani 0.45 1 d . . P . .
O3 O 0.1059(2) 0.4595(3) 0.5354(3) 0.073(2) Uani 1 1 d . . . . .
O4 O 0.06955(18) 0.3632(3) 0.5007(2) 0.0531(15) Uani 1 1 d . . . . .
O5 O 0.1489(2) 0.4502(3) 0.4315(3) 0.083(2) Uani 1 1 d . . . . .
O6 O 0.1139(2) 0.3595(3) 0.3977(3) 0.0651(17) Uani 1 1 d . . . . .
O7 O 0.0363(2) 0.2626(2) 0.4749(3) 0.0648(18) Uani 1 1 d . . . . .
O8 O 0.03769(17) 0.3662(2) 0.4044(2) 0.0512(14) Uani 1 1 d . . . . .
O9 O 0.0000 0.3922(4) 0.5885(4) 0.077(3) Uani 1 2 d S T P . .
O10 O 0.0000 0.3006(5) 0.5931(5) 0.084(3) Uani 1 2 d S T P . .
O11 O 0.0000 0.3524(7) 0.6737(6) 0.131(6) Uani 1 2 d S T P . .
O12 O 0.0967(3) 0.4691(5) 0.3307(4) 0.116(3) Uani 1 1 d D . . . .
O13 O 0.0408(3) 0.5026(3) 0.3714(3) 0.081(2) Uani 1 1 d D . . . .
O14 O 0.0596(7) 0.5275(8) 0.2740(10) 0.214(10) Uani 0.75 1 d D . P . .
N1 N 0.0000 0.5000 0.5000 0.040(3) Uani 1 4 d S TU P . .
N2 N 0.0653(4) 0.5030(7) 0.3268(7) 0.127(6) Uani 0.75 1 d D . P . .
N3 N 0.0000 0.3491(5) 0.6236(7) 0.075(3) Uani 1 2 d S T P . .
N4 N 0.1204(3) 0.2541(5) 0.4691(5) 0.091(3) Uani 1 1 d . . . . .
N5 N 0.1959(3) 0.4484(5) 0.5374(7) 0.116(4) Uani 1 1 d . . . . .
N6 N 0.0743(3) 0.2479(4) 0.3603(4) 0.073(2) Uani 1 1 d . . . . .
C1 C 0.1082(3) 0.4119(4) 0.5715(4) 0.058(2) Uani 1 1 d . . . . .
C2 C 0.0888(3) 0.3602(4) 0.5524(4) 0.056(2) Uani 1 1 d . . . . .
C3 C 0.0200(3) 0.3648(3) 0.3501(4) 0.051(2) Uani 1 1 d . . . . .
C4 C 0.0391(3) 0.3631(4) 0.3000(4) 0.064(3) Uani 1 1 d . . . . .
H4 H 0.0660 0.3637 0.3008 0.077 Uiso 1 1 calc R U . . .
C5 C 0.0199(3) 0.3602(4) 0.2449(4) 0.068(3) Uani 1 1 d . . . . .
C6 C 0.0397(4) 0.3568(5) 0.1893(5) 0.092(4) Uani 1 1 d . . . . .
H6 H 0.0666 0.3575 0.1885 0.110 Uiso 1 1 calc R U . . .
C7 C 0.0201(5) 0.3526(5) 0.1386(5) 0.113(7) Uani 1 1 d . . . . .
H7 H 0.0333 0.3496 0.1023 0.136 Uiso 1 1 calc R U . . .
C8 C 0.1514(3) 0.3579(6) 0.3906(5) 0.077(3) Uani 1 1 d . . . . .
C9 C 0.1713(4) 0.4085(5) 0.4103(6) 0.086(3) Uani 1 1 d . . . . .
C10 C 0.2101(4) 0.4101(8) 0.4066(10) 0.149(7) Uani 1 1 d . . . . .
H10 H 0.2232 0.4427 0.4229 0.178 Uiso 1 1 calc R U . . .
C11 C 0.2310(4) 0.3651(7) 0.3796(8) 0.116(5) Uani 1 1 d . . . . .
C12 C 0.2113(4) 0.3141(8) 0.3614(6) 0.111(5) Uani 1 1 d . . . . .
C13 C 0.1695(4) 0.3114(6) 0.3664(6) 0.098(4) Uani 1 1 d . . . . .
H13 H 0.1559 0.2780 0.3532 0.117 Uiso 1 1 calc R U . . .
C14 C 0.2322(5) 0.2639(9) 0.3401(7) 0.132(6) Uani 1 1 d . . . . .
H14 H 0.2195 0.2283 0.3313 0.159 Uiso 1 1 calc R U . . .
C15 C 0.2691(6) 0.2681(11) 0.3330(9) 0.165(9) Uani 1 1 d . . . . .
H15 H 0.2832 0.2362 0.3173 0.198 Uiso 1 1 calc R U . . .
C16 C 0.2887(7) 0.3242(11) 0.3502(11) 0.169(8) Uani 1 1 d . U . . .
H16 H 0.3152 0.3274 0.3441 0.203 Uiso 1 1 calc R U . . .
C17 C 0.2704(5) 0.3695(10) 0.3737(11) 0.179(10) Uani 1 1 d . . . . .
H17 H 0.2836 0.4037 0.3860 0.215 Uiso 1 1 calc R U . . .
C18 C 0.0200(3) 0.2102(4) 0.4660(4) 0.077(3) Uani 1 1 d . . . . .
C19 C 0.0399(5) 0.1587(5) 0.4579(6) 0.106(5) Uani 1 1 d . . . . .
H19 H 0.0668 0.1589 0.4590 0.128 Uiso 1 1 calc R U . . .
C20 C 0.0209(5) 0.1072(5) 0.4483(8) 0.133(7) Uani 1 1 d . . . . .
C21 C 0.0416(9) 0.0542(6) 0.4382(12) 0.214(13) Uani 1 1 d . . . . .
H21 H 0.0685 0.0541 0.4394 0.257 Uiso 1 1 calc R U . . .
C22 C 0.0218(9) 0.0030(8) 0.4266(16) 0.31(2) Uani 1 1 d . . . . .
H22 H 0.0352 -0.0323 0.4186 0.368 Uiso 1 1 calc R U . . .
C23 C 0.1487(7) 0.2404(12) 0.4858(11) 0.176(9) Uani 1 1 d D U . . .
C24 C 0.1879(8) 0.2201(16) 0.5058(17) 0.284(15) Uani 1 1 d D U . . .
C25 C 0.0659(4) 0.2163(6) 0.3257(5) 0.085(3) Uani 1 1 d . . . . .
C26 C 0.0549(5) 0.1737(9) 0.2809(7) 0.165(9) Uani 1 1 d . . . . .
H26A H 0.0776 0.1542 0.2655 0.248 Uiso 1 1 calc R U . . .
H26B H 0.0418 0.1939 0.2487 0.248 Uiso 1 1 calc R U . . .
H26C H 0.0380 0.1444 0.2984 0.248 Uiso 1 1 calc R U . . .
C27 C 0.0903(3) 0.3111(4) 0.5865(4) 0.064(3) Uani 1 1 d . . . . .
H27 H 0.0767 0.2772 0.5744 0.077 Uiso 1 1 calc R U . . .
C28 C 0.1112(3) 0.3092(4) 0.6390(4) 0.062(2) Uani 1 1 d . . . . .
C29 C 0.1297(3) 0.3599(5) 0.6583(5) 0.069(3) Uani 1 1 d . . . . .
C30 C 0.1278(3) 0.4113(4) 0.6231(4) 0.072(3) Uani 1 1 d . . . . .
H30 H 0.1403 0.4459 0.6359 0.086 Uiso 1 1 calc R U . . .
C31 C 0.1503(4) 0.3591(5) 0.7130(5) 0.088(4) Uani 1 1 d . . . . .
H31 H 0.1622 0.3937 0.7271 0.105 Uiso 1 1 calc R U . . .
C32 C 0.1527(4) 0.3075(6) 0.7450(5) 0.088(4) Uani 1 1 d . . . . .
H32 H 0.1671 0.3064 0.7803 0.105 Uiso 1 1 calc R U . . .
C33 C 0.1341(4) 0.2577(6) 0.7259(6) 0.090(4) Uani 1 1 d . . . . .
H33 H 0.1351 0.2230 0.7490 0.108 Uiso 1 1 calc R U . . .
C34 C 0.1145(3) 0.2581(5) 0.6742(5) 0.077(3) Uani 1 1 d . . . . .
H34 H 0.1026 0.2229 0.6614 0.093 Uiso 1 1 calc R U . . .
C35 C 0.2140(8) 0.4145(14) 0.5622(12) 0.201(11) Uani 1 1 d D U . . .
C36 C 0.2416(11) 0.3843(18) 0.6059(18) 0.300(17) Uani 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O5 2.355(8) . ?
Gd1 O6 2.387(6) . ?
Gd1 O4 2.389(6) . ?
Gd1 O3 2.420(7) . ?
Gd1 O3 2.441(7) 3_566 ?
Gd1 O13 2.480(8) . ?
Gd1 O8 2.483(6) . ?
Gd1 O1 2.493(10) . ?
Gd1 O12 2.521(9) . ?
Gd1 O2 2.527(12) . ?
Gd1 N2 2.898(15) . ?
Gd1 Ni2 3.2621(13) . ?
Gd2 O7 2.344(6) . ?
Gd2 O7 2.344(6) 11 ?
Gd2 O8 2.408(6) . ?
Gd2 O8 2.408(6) 11 ?
Gd2 O9 2.446(9) . ?
Gd2 O4 2.495(6) 11 ?
Gd2 O4 2.495(6) . ?
Gd2 O2 2.536(10) . ?
Gd2 O2 2.536(10) 11 ?
Gd2 O10 2.556(11) . ?
Gd2 Ni2 3.2453(13) . ?
Gd2 Ni2 3.2454(13) 11 ?
Ni1 O5 1.946(8) 3_566 ?
Ni1 O5 1.946(8) . ?
Ni1 N5 1.996(12) . ?
Ni1 N5 1.996(12) 3_566 ?
Ni1 O3 2.184(8) 3_566 ?
Ni1 O3 2.184(8) . ?
Ni1 Gd1 3.2665(18) 3_566 ?
Ni2 O7 1.977(7) . ?
Ni2 O6 1.996(7) . ?
Ni2 N4 2.018(10) . ?
Ni2 N6 2.031(9) . ?
Ni2 O4 2.133(6) . ?
Ni2 O8 2.158(6) . ?
O1 O2 1.316(13) . ?
O1 O2 1.316(13) 3_566 ?
O1 N1 1.337(15) . ?
O1 Gd1 2.493(10) 3_566 ?
O2 O2 1.25(2) 11 ?
O2 N1 1.274(10) . ?
O3 C1 1.362(11) . ?
O3 Gd1 2.441(7) 3_566 ?
O4 C2 1.359(11) . ?
O5 C9 1.327(14) . ?
O6 C8 1.333(13) . ?
O7 C18 1.342(11) . ?
O8 C3 1.384(10) . ?
O9 N3 1.267(15) . ?
O10 N3 1.304(16) . ?
O11 N3 1.140(17) . ?
O12 N2 1.356(12) . ?
O13 N2 1.332(12) . ?
O14 N2 1.337(14) . ?
N1 O2 1.274(10) 11 ?
N1 O2 1.274(10) 3_566 ?
N1 O2 1.274(10) 9_566 ?
N1 O1 1.337(15) 9_566 ?
N4 C23 1.11(2) . ?
N5 C35 1.15(3) . ?
N6 C25 1.107(13) . ?
C1 C30 1.361(13) . ?
C1 C2 1.433(14) . ?
C2 C27 1.362(13) . ?
C3 C4 1.324(12) . ?
C3 C3 1.412(19) 11 ?
C4 C5 1.426(14) . ?
C4 H4 0.9500 . ?
C5 C5 1.40(2) 11 ?
C5 C6 1.445(14) . ?
C6 C7 1.346(17) . ?
C6 H6 0.9500 . ?
C7 C7 1.42(3) 11 ?
C7 H7 0.9500 . ?
C8 C13 1.356(15) . ?
C8 C9 1.423(17) . ?
C9 C10 1.372(18) . ?
C10 C11 1.41(2) . ?
C10 H10 0.9500 . ?
C11 C17 1.40(2) . ?
C11 C12 1.42(2) . ?
C12 C14 1.44(2) . ?
C12 C13 1.483(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.32(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.51(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.33(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.383(15) . ?
C18 C18 1.41(2) 11 ?
C19 C20 1.370(19) . ?
C19 H19 0.9500 . ?
C20 C21 1.43(2) . ?
C20 C20 1.48(4) 11 ?
C21 C22 1.39(3) . ?
C21 H21 0.9500 . ?
C22 C22 1.54(6) 11 ?
C22 H22 0.9500 . ?
C23 C24 1.530(18) . ?
C25 C26 1.459(17) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.404(14) . ?
C27 H27 0.9500 . ?
C28 C29 1.400(14) . ?
C28 C34 1.418(13) . ?
C29 C30 1.419(13) . ?
C29 C31 1.440(15) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(15) . ?
C31 H31 0.9500 . ?
C32 C33 1.381(17) . ?
C32 H32 0.9500 . ?
C33 C34 1.364(16) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.550(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Gd1 O6 64.4(3) . . ?
O5 Gd1 O4 105.5(2) . . ?
O6 Gd1 O4 72.3(2) . . ?
O5 Gd1 O3 72.2(3) . . ?
O6 Gd1 O3 107.6(2) . . ?
O4 Gd1 O3 67.2(2) . . ?
O5 Gd1 O3 67.6(3) . 3_566 ?
O6 Gd1 O3 131.8(3) . 3_566 ?
O4 Gd1 O3 126.9(2) . 3_566 ?
O3 Gd1 O3 60.5(3) . 3_566 ?
O5 Gd1 O13 122.0(3) . . ?
O6 Gd1 O13 119.4(2) . . ?
O4 Gd1 O13 131.8(3) . . ?
O3 Gd1 O13 132.5(2) . . ?
O3 Gd1 O13 82.4(2) 3_566 . ?
O5 Gd1 O8 131.8(2) . . ?
O6 Gd1 O8 67.4(2) . . ?
O4 Gd1 O8 60.61(19) . . ?
O3 Gd1 O8 126.5(2) . . ?
O3 Gd1 O8 159.5(2) 3_566 . ?
O13 Gd1 O8 80.4(2) . . ?
O5 Gd1 O1 128.8(3) . . ?
O6 Gd1 O1 157.2(2) . . ?
O4 Gd1 O1 85.48(15) . . ?
O3 Gd1 O1 66.6(3) . . ?
O3 Gd1 O1 66.3(3) 3_566 . ?
O13 Gd1 O1 72.0(2) . . ?
O8 Gd1 O1 97.6(3) . . ?
O5 Gd1 O12 75.0(3) . . ?
O6 Gd1 O12 74.9(3) . . ?
O4 Gd1 O12 142.7(3) . . ?
O3 Gd1 O12 141.4(3) . . ?
O3 Gd1 O12 88.5(3) 3_566 . ?
O13 Gd1 O12 55.0(3) . . ?
O8 Gd1 O12 90.7(3) . . ?
O1 Gd1 O12 124.0(3) . . ?
O5 Gd1 O2 156.3(3) . . ?
O6 Gd1 O2 130.8(3) . . ?
O4 Gd1 O2 69.5(3) . . ?
O3 Gd1 O2 84.8(3) . . ?
O3 Gd1 O2 96.3(3) 3_566 . ?
O13 Gd1 O2 69.9(3) . . ?
O8 Gd1 O2 67.3(3) . . ?
O1 Gd1 O2 30.4(3) . . ?
O12 Gd1 O2 123.6(4) . . ?
O5 Gd1 N2 98.0(4) . . ?
O6 Gd1 N2 98.9(3) . . ?
O4 Gd1 N2 147.4(4) . . ?
O3 Gd1 N2 143.1(4) . . ?
O3 Gd1 N2 82.8(4) 3_566 . ?
O13 Gd1 N2 27.3(3) . . ?
O8 Gd1 N2 86.9(4) . . ?
O1 Gd1 N2 97.2(3) . . ?
O12 Gd1 N2 27.9(3) . . ?
O2 Gd1 N2 96.9(4) . . ?
O5 Gd1 Ni2 96.14(19) . . ?
O6 Gd1 Ni2 37.49(17) . . ?
O4 Gd1 Ni2 40.81(14) . . ?
O3 Gd1 Ni2 101.15(14) . . ?
O3 Gd1 Ni2 157.88(18) 3_566 . ?
O13 Gd1 Ni2 119.59(18) . . ?
O8 Gd1 Ni2 41.40(13) . . ?
O1 Gd1 Ni2 120.20(15) . . ?
O12 Gd1 Ni2 102.0(3) . . ?
O2 Gd1 Ni2 94.0(2) . . ?
N2 Gd1 Ni2 115.4(3) . . ?
O7 Gd2 O7 66.4(3) . 11 ?
O7 Gd2 O8 73.8(2) . . ?
O7 Gd2 O8 109.0(2) 11 . ?
O7 Gd2 O8 109.0(2) . 11 ?
O7 Gd2 O8 73.8(2) 11 11 ?
O8 Gd2 O8 67.1(3) . 11 ?
O7 Gd2 O9 119.0(2) . . ?
O7 Gd2 O9 119.0(2) 11 . ?
O8 Gd2 O9 131.5(2) . . ?
O8 Gd2 O9 131.5(2) 11 . ?
O7 Gd2 O4 132.4(2) . 11 ?
O7 Gd2 O4 66.1(2) 11 11 ?
O8 Gd2 O4 126.33(19) . 11 ?
O8 Gd2 O4 60.20(19) 11 11 ?
O9 Gd2 O4 81.70(14) . 11 ?
O7 Gd2 O4 66.1(2) . . ?
O7 Gd2 O4 132.4(2) 11 . ?
O8 Gd2 O4 60.20(19) . . ?
O8 Gd2 O4 126.33(19) 11 . ?
O9 Gd2 O4 81.70(14) . . ?
O4 Gd2 O4 160.1(3) 11 . ?
O7 Gd2 O2 130.4(3) . . ?
O7 Gd2 O2 156.8(3) 11 . ?
O8 Gd2 O2 68.3(3) . . ?
O8 Gd2 O2 84.5(3) 11 . ?
O9 Gd2 O2 70.1(3) . . ?
O4 Gd2 O2 96.2(3) 11 . ?
O4 Gd2 O2 67.7(3) . . ?
O7 Gd2 O2 156.8(3) . 11 ?
O7 Gd2 O2 130.4(3) 11 11 ?
O8 Gd2 O2 84.5(3) . 11 ?
O8 Gd2 O2 68.3(3) 11 11 ?
O9 Gd2 O2 70.1(3) . 11 ?
O4 Gd2 O2 67.7(3) 11 11 ?
O4 Gd2 O2 96.2(3) . 11 ?
O2 Gd2 O2 28.6(5) . 11 ?
O7 Gd2 O10 78.3(3) . . ?
O7 Gd2 O10 78.3(3) 11 . ?
O8 Gd2 O10 144.56(16) . . ?
O8 Gd2 O10 144.56(16) 11 . ?
O9 Gd2 O10 49.4(3) . . ?
O4 Gd2 O10 88.75(14) 11 . ?
O4 Gd2 O10 88.74(14) . . ?
O2 Gd2 O10 117.9(3) . . ?
O2 Gd2 O10 117.9(3) 11 . ?
O7 Gd2 Ni2 37.20(17) . . ?
O7 Gd2 Ni2 97.82(17) 11 . ?
O8 Gd2 Ni2 41.67(14) . . ?
O8 Gd2 Ni2 101.25(14) 11 . ?
O9 Gd2 Ni2 120.64(4) . . ?
O4 Gd2 Ni2 157.53(14) 11 . ?
O4 Gd2 Ni2 41.09(14) . . ?
O2 Gd2 Ni2 94.2(3) . . ?
O2 Gd2 Ni2 119.6(3) 11 . ?
O10 Gd2 Ni2 103.83(13) . . ?
O7 Gd2 Ni2 97.82(17) . 11 ?
O7 Gd2 Ni2 37.20(17) 11 11 ?
O8 Gd2 Ni2 101.25(14) . 11 ?
O8 Gd2 Ni2 41.67(14) 11 11 ?
O9 Gd2 Ni2 120.64(4) . 11 ?
O4 Gd2 Ni2 41.09(14) 11 11 ?
O4 Gd2 Ni2 157.53(14) . 11 ?
O2 Gd2 Ni2 119.6(3) . 11 ?
O2 Gd2 Ni2 94.2(3) 11 11 ?
O10 Gd2 Ni2 103.83(13) . 11 ?
Ni2 Gd2 Ni2 116.79(5) . 11 ?
O5 Ni1 O5 163.0(5) 3_566 . ?
O5 Ni1 N5 96.1(5) 3_566 . ?
O5 Ni1 N5 95.6(5) . . ?
O5 Ni1 N5 95.6(5) 3_566 3_566 ?
O5 Ni1 N5 96.1(5) . 3_566 ?
N5 Ni1 N5 93.2(7) . 3_566 ?
O5 Ni1 O3 85.7(3) 3_566 3_566 ?
O5 Ni1 O3 80.3(3) . 3_566 ?
N5 Ni1 O3 167.1(4) . 3_566 ?
N5 Ni1 O3 99.4(4) 3_566 3_566 ?
O5 Ni1 O3 80.3(3) 3_566 . ?
O5 Ni1 O3 85.7(3) . . ?
N5 Ni1 O3 99.4(4) . . ?
N5 Ni1 O3 167.1(4) 3_566 . ?
O3 Ni1 O3 68.2(4) 3_566 . ?
O5 Ni1 Gd1 117.6(3) 3_566 . ?
O5 Ni1 Gd1 45.5(2) . . ?
N5 Ni1 Gd1 120.7(4) . . ?
N5 Ni1 Gd1 126.7(4) 3_566 . ?
O3 Ni1 Gd1 48.36(18) 3_566 . ?
O3 Ni1 Gd1 47.80(18) . . ?
O5 Ni1 Gd1 45.5(2) 3_566 3_566 ?
O5 Ni1 Gd1 117.6(3) . 3_566 ?
N5 Ni1 Gd1 126.7(4) . 3_566 ?
N5 Ni1 Gd1 120.7(4) 3_566 3_566 ?
O3 Ni1 Gd1 47.80(18) 3_566 3_566 ?
O3 Ni1 Gd1 48.37(18) . 3_566 ?
Gd1 Ni1 Gd1 72.46(5) . 3_566 ?
O7 Ni2 O6 164.1(3) . . ?
O7 Ni2 N4 96.5(4) . . ?
O6 Ni2 N4 92.9(4) . . ?
O7 Ni2 N6 94.6(3) . . ?
O6 Ni2 N6 97.5(3) . . ?
N4 Ni2 N6 94.1(4) . . ?
O7 Ni2 O4 79.9(2) . . ?
O6 Ni2 O4 86.0(3) . . ?
N4 Ni2 O4 98.8(4) . . ?
N6 Ni2 O4 166.5(3) . . ?
O7 Ni2 O8 87.1(2) . . ?
O6 Ni2 O8 81.1(3) . . ?
N4 Ni2 O8 167.4(4) . . ?
N6 Ni2 O8 97.6(3) . . ?
O4 Ni2 O8 69.9(2) . . ?
O7 Ni2 Gd2 45.79(16) . . ?
O6 Ni2 Gd2 118.75(19) . . ?
N4 Ni2 Gd2 129.0(3) . . ?
N6 Ni2 Gd2 117.6(3) . . ?
O4 Ni2 Gd2 50.22(18) . . ?
O8 Ni2 Gd2 47.89(15) . . ?
O7 Ni2 Gd1 117.40(16) . . ?
O6 Ni2 Gd1 46.72(18) . . ?
N4 Ni2 Gd1 118.7(3) . . ?
N6 Ni2 Gd1 128.5(3) . . ?
O4 Ni2 Gd1 47.05(16) . . ?
O8 Ni2 Gd1 49.55(16) . . ?
Gd2 Ni2 Gd1 72.65(3) . . ?
O2 O1 O2 114.8(15) . 3_566 ?
O2 O1 N1 57.4(8) . . ?
O2 O1 N1 57.4(8) 3_566 . ?
O2 O1 Gd1 156.9(5) . 3_566 ?
O2 O1 Gd1 76.2(6) 3_566 3_566 ?
N1 O1 Gd1 129.3(3) . 3_566 ?
O2 O1 Gd1 76.2(6) . . ?
O2 O1 Gd1 156.9(5) 3_566 . ?
N1 O1 Gd1 129.3(3) . . ?
Gd1 O1 Gd1 101.5(5) 3_566 . ?
O2 O2 N1 60.5(5) 11 . ?
O2 O2 O1 122.6(7) 11 . ?
N1 O2 O1 62.1(7) . . ?
O2 O2 Gd1 154.8(2) 11 . ?
N1 O2 Gd1 130.9(7) . . ?
O1 O2 Gd1 73.4(7) . . ?
O2 O2 Gd2 75.7(3) 11 . ?
N1 O2 Gd2 129.8(8) . . ?
O1 O2 Gd2 150.6(7) . . ?
Gd1 O2 Gd2 99.2(3) . . ?
C1 O3 Ni1 120.5(7) . . ?
C1 O3 Gd1 117.4(6) . . ?
Ni1 O3 Gd1 90.2(2) . . ?
C1 O3 Gd1 125.7(6) . 3_566 ?
Ni1 O3 Gd1 89.7(2) . 3_566 ?
Gd1 O3 Gd1 105.2(2) . 3_566 ?
C2 O4 Ni2 121.8(5) . . ?
C2 O4 Gd1 118.1(6) . . ?
Ni2 O4 Gd1 92.1(2) . . ?
C2 O4 Gd2 124.3(6) . . ?
Ni2 O4 Gd2 88.7(2) . . ?
Gd1 O4 Gd2 104.2(2) . . ?
C9 O5 Ni1 128.3(8) . . ?
C9 O5 Gd1 124.5(7) . . ?
Ni1 O5 Gd1 98.4(3) . . ?
C8 O6 Ni2 131.0(7) . . ?
C8 O6 Gd1 121.9(7) . . ?
Ni2 O6 Gd1 95.8(3) . . ?
C18 O7 Ni2 129.9(6) . . ?
C18 O7 Gd2 121.3(6) . . ?
Ni2 O7 Gd2 97.0(2) . . ?
C3 O8 Ni2 122.9(5) . . ?
C3 O8 Gd2 118.1(5) . . ?
Ni2 O8 Gd2 90.4(2) . . ?
C3 O8 Gd1 124.4(5) . . ?
Ni2 O8 Gd1 89.0(2) . . ?
Gd2 O8 Gd1 104.0(2) . . ?
N3 O9 Gd2 104.2(8) . . ?
N3 O10 Gd2 97.5(8) . . ?
N2 O12 Gd1 91.7(8) . . ?
N2 O13 Gd1 94.1(8) . . ?
O2 N1 O2 180.0(10) 11 3_566 ?
O2 N1 O2 121.0(11) 11 9_566 ?
O2 N1 O2 59.0(11) 3_566 9_566 ?
O2 N1 O2 59.0(11) 11 . ?
O2 N1 O2 121.0(11) 3_566 . ?
O2 N1 O2 180.0(5) 9_566 . ?
O2 N1 O1 60.5(5) 11 9_566 ?
O2 N1 O1 119.5(5) 3_566 9_566 ?
O2 N1 O1 60.5(5) 9_566 9_566 ?
O2 N1 O1 119.5(5) . 9_566 ?
O2 N1 O1 119.5(5) 11 . ?
O2 N1 O1 60.5(5) 3_566 . ?
O2 N1 O1 119.5(5) 9_566 . ?
O2 N1 O1 60.5(5) . . ?
O1 N1 O1 180.0 9_566 . ?
O13 N2 O14 125.9(17) . . ?
O13 N2 O12 118.5(12) . . ?
O14 N2 O12 114.9(15) . . ?
O13 N2 Gd1 58.6(7) . . ?
O14 N2 Gd1 175.2(14) . . ?
O12 N2 Gd1 60.4(7) . . ?
O11 N3 O9 125.2(15) . . ?
O11 N3 O10 125.9(14) . . ?
O9 N3 O10 108.9(13) . . ?
C23 N4 Ni2 162.5(18) . . ?
C35 N5 Ni1 170.4(19) . . ?
C25 N6 Ni2 167.0(10) . . ?
C30 C1 O3 123.9(9) . . ?
C30 C1 C2 119.6(8) . . ?
O3 C1 C2 116.4(8) . . ?
O4 C2 C27 123.5(9) . . ?
O4 C2 C1 117.3(8) . . ?
C27 C2 C1 119.2(9) . . ?
C4 C3 O8 122.4(9) . . ?
C4 C3 C3 120.7(6) . 11 ?
O8 C3 C3 116.9(4) . 11 ?
C3 C4 C5 120.8(10) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C5 C5 C4 118.5(6) 11 . ?
C5 C5 C6 119.0(7) 11 . ?
C4 C5 C6 122.5(11) . . ?
C7 C6 C5 120.1(14) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C7 120.9(9) . 11 ?
C6 C7 H7 119.5 . . ?
C7 C7 H7 119.5 11 . ?
O6 C8 C13 122.6(12) . . ?
O6 C8 C9 115.5(10) . . ?
C13 C8 C9 121.9(12) . . ?
O5 C9 C10 126.7(13) . . ?
O5 C9 C8 113.6(11) . . ?
C10 C9 C8 119.7(13) . . ?
C9 C10 C11 122.2(15) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C17 C11 C12 121.2(16) . . ?
C17 C11 C10 120.8(17) . . ?
C12 C11 C10 117.9(14) . . ?
C11 C12 C14 119.8(15) . . ?
C11 C12 C13 120.0(13) . . ?
C14 C12 C13 120.1(15) . . ?
C8 C13 C12 117.9(13) . . ?
C8 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
C15 C14 C12 119.3(19) . . ?
C15 C14 H14 120.4 . . ?
C12 C14 H14 120.4 . . ?
C14 C15 C16 119.0(18) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C17 C16 C15 123(2) . . ?
C17 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C16 C17 C11 118(2) . . ?
C16 C17 H17 121.2 . . ?
C11 C17 H17 121.2 . . ?
O7 C18 C19 123.9(12) . . ?
O7 C18 C18 115.5(6) . 11 ?
C19 C18 C18 120.6(9) . 11 ?
C20 C19 C18 120.0(16) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 119.8(19) . . ?
C19 C20 C20 119.4(10) . 11 ?
C21 C20 C20 120.8(14) . 11 ?
C22 C21 C20 119(3) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C21 C22 C22 120.3(16) . 11 ?
C21 C22 H22 119.8 . . ?
C22 C22 H22 119.8 11 . ?
N4 C23 C24 177(3) . . ?
N6 C25 C26 179.0(17) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C2 C27 C28 121.9(10) . . ?
C2 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C29 C28 C27 119.1(8) . . ?
C29 C28 C34 117.7(9) . . ?
C27 C28 C34 123.2(10) . . ?
C28 C29 C30 118.9(9) . . ?
C28 C29 C31 119.6(9) . . ?
C30 C29 C31 121.4(10) . . ?
C1 C30 C29 121.2(10) . . ?
C1 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C32 C31 C29 119.6(12) . . ?
C32 C31 H31 120.2 . . ?
C29 C31 H31 120.2 . . ?
C31 C32 C33 120.4(12) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 120.4(11) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C28 122.1(11) . . ?
C33 C34 H34 118.9 . . ?
C28 C34 H34 118.9 . . ?
N5 C35 C36 164(3) . . ?

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
O2 O1 O2 O2 0.010(3) 3_566 . . 11 ?
N1 O1 O2 O2 0.005(2) . . . 11 ?
Gd1 O1 O2 O2 115(2) 3_566 . . 11 ?
Gd1 O1 O2 O2 -158.5(4) . . . 11 ?
O2 O1 O2 N1 0.005(1) 3_566 . . . ?
Gd1 O1 O2 N1 115(2) 3_566 . . . ?
Gd1 O1 O2 N1 -158.5(4) . . . . ?
O2 O1 O2 Gd1 158.5(4) 3_566 . . . ?
N1 O1 O2 Gd1 158.5(4) . . . . ?
Gd1 O1 O2 Gd1 -87(2) 3_566 . . . ?
O2 O1 O2 Gd2 -122.6(19) 3_566 . . . ?
N1 O1 O2 Gd2 -122.6(19) . . . . ?
Gd1 O1 O2 Gd2 -8(4) 3_566 . . . ?
Gd1 O1 O2 Gd2 79.0(16) . . . . ?
O1 O2 N1 O2 179.995(1) . . . 11 ?
Gd1 O2 N1 O2 152.3(5) . . . 11 ?
Gd2 O2 N1 O2 -32.6(9) . . . 11 ?
O2 O2 N1 O2 180.000(1) 11 . . 3_566 ?
O1 O2 N1 O2 -0.005(1) . . . 3_566 ?
Gd1 O2 N1 O2 -27.7(5) . . . 3_566 ?
Gd2 O2 N1 O2 147.4(9) . . . 3_566 ?
O2 O2 N1 O1 0.005(1) 11 . . 9_566 ?
O1 O2 N1 O1 180.000(1) . . . 9_566 ?
Gd1 O2 N1 O1 152.3(5) . . . 9_566 ?
Gd2 O2 N1 O1 -32.6(9) . . . 9_566 ?
O2 O2 N1 O1 -179.995(1) 11 . . . ?
Gd1 O2 N1 O1 -27.7(5) . . . . ?
Gd2 O2 N1 O1 147.4(9) . . . . ?
O2 O1 N1 O2 -0.005(1) . . . 11 ?
O2 O1 N1 O2 180.000(1) 3_566 . . 11 ?
Gd1 O1 N1 O2 -152.6(6) 3_566 . . 11 ?
Gd1 O1 N1 O2 27.4(6) . . . 11 ?
O2 O1 N1 O2 179.995(1) . . . 3_566 ?
Gd1 O1 N1 O2 27.4(6) 3_566 . . 3_566 ?
Gd1 O1 N1 O2 -152.6(6) . . . 3_566 ?
O2 O1 N1 O2 179.995(1) . . . 9_566 ?
O2 O1 N1 O2 0.000(1) 3_566 . . 9_566 ?
Gd1 O1 N1 O2 27.4(6) 3_566 . . 9_566 ?
Gd1 O1 N1 O2 -152.6(6) . . . 9_566 ?
O2 O1 N1 O2 -179.995(1) 3_566 . . . ?
Gd1 O1 N1 O2 -152.6(6) 3_566 . . . ?
Gd1 O1 N1 O2 27.4(6) . . . . ?
Gd1 O13 N2 O14 177.9(18) . . . . ?
Gd1 O13 N2 O12 8.0(15) . . . . ?
Gd1 O12 N2 O13 -7.8(15) . . . . ?
Gd1 O12 N2 O14 -178.9(15) . . . . ?
Gd2 O9 N3 O11 180.000(5) . . . . ?
Gd2 O9 N3 O10 0.000(3) . . . . ?
Gd2 O10 N3 O11 180.000(5) . . . . ?
Gd2 O10 N3 O9 0.000(3) . . . . ?
Ni1 O3 C1 C30 57.7(12) . . . . ?
Gd1 O3 C1 C30 165.9(9) . . . . ?
Gd1 O3 C1 C30 -56.8(14) 3_566 . . . ?
Ni1 O3 C1 C2 -122.0(8) . . . . ?
Gd1 O3 C1 C2 -13.9(11) . . . . ?
Gd1 O3 C1 C2 123.5(8) 3_566 . . . ?
Ni2 O4 C2 C27 -52.9(12) . . . . ?
Gd1 O4 C2 C27 -165.2(8) . . . . ?
Gd2 O4 C2 C27 60.1(12) . . . . ?
Ni2 O4 C2 C1 127.4(8) . . . . ?
Gd1 O4 C2 C1 15.1(11) . . . . ?
Gd2 O4 C2 C1 -119.6(8) . . . . ?
C30 C1 C2 O4 179.7(9) . . . . ?
O3 C1 C2 O4 -0.6(13) . . . . ?
C30 C1 C2 C27 0.0(15) . . . . ?
O3 C1 C2 C27 179.7(9) . . . . ?
Ni2 O8 C3 C4 -55.4(10) . . . . ?
Gd2 O8 C3 C4 -166.3(7) . . . . ?
Gd1 O8 C3 C4 59.3(10) . . . . ?
Ni2 O8 C3 C3 124.0(4) . . . 11 ?
Gd2 O8 C3 C3 13.1(5) . . . 11 ?
Gd1 O8 C3 C3 -121.3(4) . . . 11 ?
O8 C3 C4 C5 178.4(8) . . . . ?
C3 C3 C4 C5 -1.0(11) 11 . . . ?
C3 C4 C5 C5 1.0(11) . . . 11 ?
C3 C4 C5 C6 -178.5(10) . . . . ?
C5 C5 C6 C7 -1.2(13) 11 . . . ?
C4 C5 C6 C7 178.2(10) . . . . ?
C5 C6 C7 C7 1.3(14) . . . 11 ?
Ni2 O6 C8 C13 48.4(15) . . . . ?
Gd1 O6 C8 C13 -177.3(9) . . . . ?
Ni2 O6 C8 C9 -131.4(10) . . . . ?
Gd1 O6 C8 C9 3.0(13) . . . . ?
Ni1 O5 C9 C10 -40(2) . . . . ?
Gd1 O5 C9 C10 -179.8(15) . . . . ?
Ni1 O5 C9 C8 139.8(9) . . . . ?
Gd1 O5 C9 C8 -0.4(15) . . . . ?
O6 C8 C9 O5 -1.6(16) . . . . ?
C13 C8 C9 O5 178.7(12) . . . . ?
O6 C8 C9 C10 177.8(15) . . . . ?
C13 C8 C9 C10 -2(2) . . . . ?
O5 C9 C10 C11 -175.5(16) . . . . ?
C8 C9 C10 C11 5(3) . . . . ?
C9 C10 C11 C17 177(2) . . . . ?
C9 C10 C11 C12 -7(3) . . . . ?
C17 C11 C12 C14 4(3) . . . . ?
C10 C11 C12 C14 -172.4(17) . . . . ?
C17 C11 C12 C13 -178.1(19) . . . . ?
C10 C11 C12 C13 5(3) . . . . ?
O6 C8 C13 C12 -179.2(12) . . . . ?
C9 C8 C13 C12 0(2) . . . . ?
C11 C12 C13 C8 -2(2) . . . . ?
C14 C12 C13 C8 175.3(14) . . . . ?
C11 C12 C14 C15 -6(3) . . . . ?
C13 C12 C14 C15 176.5(17) . . . . ?
C12 C14 C15 C16 3(3) . . . . ?
C14 C15 C16 C17 2(4) . . . . ?
C15 C16 C17 C11 -3(4) . . . . ?
C12 C11 C17 C16 0(4) . . . . ?
C10 C11 C17 C16 177(2) . . . . ?
Ni2 O7 C18 C19 47.7(15) . . . . ?
Gd2 O7 C18 C19 -178.3(10) . . . . ?
Ni2 O7 C18 C18 -133.1(5) . . . 11 ?
Gd2 O7 C18 C18 0.9(7) . . . 11 ?
O7 C18 C19 C20 -179.2(13) . . . . ?
C18 C18 C19 C20 1.6(18) 11 . . . ?
C18 C19 C20 C21 178.2(18) . . . . ?
C18 C19 C20 C20 -1.6(17) . . . 11 ?
C19 C20 C21 C22 -178(2) . . . . ?
C20 C20 C21 C22 2(3) 11 . . . ?
C20 C21 C22 C22 -2(3) . . . 11 ?
O4 C2 C27 C28 178.4(9) . . . . ?
C1 C2 C27 C28 -1.9(15) . . . . ?
C2 C27 C28 C29 3.0(16) . . . . ?
C2 C27 C28 C34 -177.5(10) . . . . ?
C27 C28 C29 C30 -2.1(16) . . . . ?
C34 C28 C29 C30 178.4(11) . . . . ?
C27 C28 C29 C31 178.0(10) . . . . ?
C34 C28 C29 C31 -1.6(16) . . . . ?
O3 C1 C30 C29 -178.8(10) . . . . ?
C2 C1 C30 C29 0.9(17) . . . . ?
C28 C29 C30 C1 0.2(17) . . . . ?
C31 C29 C30 C1 -179.9(11) . . . . ?
C28 C29 C31 C32 2.2(19) . . . . ?
C30 C29 C31 C32 -177.7(12) . . . . ?
C29 C31 C32 C33 -3(2) . . . . ?
C31 C32 C33 C34 3(2) . . . . ?
C32 C33 C34 C28 -1.9(19) . . . . ?
C29 C28 C34 C33 1.4(17) . . . . ?
C27 C28 C34 C33 -178.1(11) . . . . ?

_refine_diff_density_max         2.387
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.145




#=============================================================================#
#    Luis Cunha-Silva @ REQUIMTE-LAQV & DQB FCUP  *  23/11/2015  *   END      #
#=============================================================================#

####################################################################### 
# 
# 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_Zn6Gd6sq
_database_code_depnum_ccdc_archive 'CCDC 1417454'
_audit_update_record             
;
2015-11-23 deposited with the CCDC.
2015-11-25 downloaded from the CCDC.
;


# ========================================================================= #

_audit_creation_method           'SHELXL-2014/7 and enCIFer'
_shelx_SHELXL_version_number     2014/7
_audit_creation_date             '23 November 2015'

# ========================================================================= #

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C132 H112 Gd6 N15 O48 Zn6'
_chemical_formula_sum            'C132 H112 Gd6 N15 O48 Zn6'
_chemical_formula_weight         4012.08

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'

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

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

_cell_length_a                   35.809(2)
_cell_length_b                   22.7395(15)
_cell_length_c                   23.0503(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18769(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      26.03

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             7828
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.907
_shelx_estimated_absorpt_T_min   0.519
_shelx_estimated_absorpt_T_max   0.670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_process_details   
; 
'SADABS V2012/1 (Bruker AXS Inc.)' 
;


_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52159
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.642
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996


_reflns_number_total             8430
_reflns_number_gt                6427
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1059P)²+346.2507P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8430
_refine_ls_number_parameters     484
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1756
_refine_ls_wR_factor_gt          0.1513
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_restrained_S_all      0.930
_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
Gd1 Gd 0.08407(2) 0.05995(2) 0.06155(2) 0.03144(15) Uani 1 1 d . . . . .
Gd2 Gd 0.0000 0.15761(2) 0.01178(2) 0.03020(17) Uani 1 2 d S T P . .
Zn1 Zn 0.08042(3) 0.20898(5) 0.06866(5) 0.0454(3) Uani 1 1 d . . . . .
Zn2 Zn 0.16360(4) 0.0000 0.0000 0.0546(4) Uani 1 2 d S T P . .
O1 O 0.06669(16) 0.1370(2) -0.0038(2) 0.0370(13) Uani 1 1 d . . . . .
O2 O 0.03716(15) 0.1312(2) 0.0943(2) 0.0348(12) Uani 1 1 d . . . . .
O3 O 0.11404(15) 0.1463(3) 0.0941(3) 0.0422(14) Uani 1 1 d . . . . .
O3' O 0.2011(3) 0.0524(4) -0.0471(5) 0.085(3) Uani 0.5 1 d . . P . .
O4 O 0.14963(17) 0.0561(3) 0.0589(3) 0.0496(17) Uani 1 1 d . . . . .
O5 O 0.10141(18) 0.0395(2) -0.0380(3) 0.0425(14) Uani 1 1 d . . . . .
O6 O 0.03557(17) 0.2411(2) 0.0309(3) 0.0460(15) Uani 1 1 d . . . . .
O7 O 0.1239(3) 0.2607(5) 0.0254(4) 0.113(4) Uani 1 1 d . . . . .
O8 O 0.0167(3) 0.0436(5) 0.0156(5) 0.035(2) Uani 0.5 1 d . . P . .
O9 O 0.0341(3) 0.0000 0.0000 0.031(3) Uani 0.5 2 d S T P . .
O10 O 0.0000 0.1076(4) -0.0832(3) 0.049(2) Uani 1 2 d S T P . .
O11 O 0.0000 0.2017(4) -0.0874(4) 0.049(2) Uani 1 2 d S T P . .
O12 O 0.0000 0.1501(5) -0.1670(4) 0.075(3) Uani 1 2 d S T P . .
O13 O 0.0411(2) 0.0008(3) 0.1237(3) 0.0595(18) Uani 1 1 d D . . . .
O14 O 0.1015(2) 0.0391(4) 0.1636(3) 0.069(2) Uani 1 1 d D . . . .
O15 O 0.0666(6) -0.0232(10) 0.2249(9) 0.180(8) Uiso 0.75 1 d D . P . .
N1 N 0.0000 0.0000 0.0000 0.010(2) Uiso 1 4 d S . P . .
N2 N 0.0757(2) 0.2574(4) 0.1450(4) 0.0504(19) Uani 1 1 d . . . . .
N3 N 0.2011(3) 0.0524(4) -0.0471(5) 0.085(3) Uani 0.5 1 d . . P . .
N4 N 0.0000 0.1542(5) -0.1159(5) 0.043(2) Uani 1 2 d S T P . .
N5 N 0.0695(4) 0.0026(8) 0.1680(7) 0.121(6) Uiso 0.75 1 d D . P . .
C1 C 0.1516(2) 0.1480(4) 0.1023(4) 0.044(2) Uani 1 1 d . . . . .
C2 C 0.1714(2) 0.0980(4) 0.0825(4) 0.046(2) Uani 1 1 d . . . . .
C3 C 0.1047(2) 0.0877(4) -0.0730(4) 0.0377(19) Uani 1 1 d . . . . .
C4 C 0.0854(2) 0.1394(4) -0.0537(4) 0.0363(19) Uani 1 1 d . . . . .
C5 C 0.0883(3) 0.1899(4) -0.0869(4) 0.044(2) Uani 1 1 d . . . . .
H5 H 0.0756 0.2244 -0.0747 0.052 Uiso 1 1 calc R U . . .
C6 C 0.1095(2) 0.1918(4) -0.1382(4) 0.0376(19) Uani 1 1 d . . . . .
C7 C 0.1275(2) 0.1396(4) -0.1574(4) 0.047(2) Uani 1 1 d . . . . .
C8 C 0.1251(3) 0.0880(4) -0.1226(4) 0.049(2) Uani 1 1 d . . . . .
H8 H 0.1380 0.0534 -0.1342 0.058 Uiso 1 1 calc R U . . .
C9 C 0.1483(3) 0.1408(5) -0.2097(5) 0.062(3) Uani 1 1 d . . . . .
H9 H 0.1605 0.1063 -0.2232 0.074 Uiso 1 1 calc R U . . .
C10 C 0.1507(3) 0.1927(6) -0.2408(5) 0.075(4) Uani 1 1 d . . . . .
H10 H 0.1642 0.1934 -0.2762 0.090 Uiso 1 1 calc R U . . .
C11 C 0.1334(3) 0.2442(5) -0.2210(5) 0.063(3) Uani 1 1 d . . . . .
H11 H 0.1359 0.2796 -0.2425 0.075 Uiso 1 1 calc R U . . .
C12 C 0.1136(3) 0.2435(5) -0.1722(4) 0.054(3) Uani 1 1 d . . . . .
H12 H 0.1018 0.2787 -0.1596 0.065 Uiso 1 1 calc R U . . .
C13 C 0.2193(7) 0.0776(11) -0.0806(13) 0.081(8) Uani 0.5 1 d . . P . .
C14 C 0.2420(11) 0.1015(18) -0.1319(18) 0.145(14) Uani 0.5 1 d . U P . .
H14A H 0.2442 0.0710 -0.1617 0.217 Uiso 0.5 1 calc R U P . .
H14B H 0.2669 0.1130 -0.1186 0.217 Uiso 0.5 1 calc R U P . .
H14C H 0.2292 0.1359 -0.1483 0.217 Uiso 0.5 1 calc R U P . .
C15 C 0.2094(3) 0.0949(5) 0.0890(6) 0.064(3) Uani 1 1 d . . . . .
H15 H 0.2225 0.0610 0.0761 0.077 Uiso 1 1 calc R U . . .
C16 C 0.2292(3) 0.1419(5) 0.1146(5) 0.056(3) Uani 1 1 d . . . . .
C17 C 0.2098(3) 0.1902(5) 0.1349(4) 0.053(2) Uani 1 1 d . . . . .
C18 C 0.1705(3) 0.1932(5) 0.1280(4) 0.055(3) Uani 1 1 d . . . . .
H18 H 0.1573 0.2268 0.1413 0.066 Uiso 1 1 calc R U . . .
C19 C 0.2301(3) 0.2365(6) 0.1619(5) 0.069(3) Uani 1 1 d . . . . .
H19 H 0.2176 0.2711 0.1745 0.083 Uiso 1 1 calc R U . . .
C20 C 0.2675(3) 0.2309(6) 0.1694(5) 0.077(4) Uani 1 1 d . . . . .
H20 H 0.2807 0.2608 0.1896 0.093 Uiso 1 1 calc R U . . .
C21 C 0.2872(3) 0.1827(6) 0.1484(6) 0.080(4) Uani 1 1 d . . . . .
H21 H 0.3136 0.1808 0.1527 0.096 Uiso 1 1 calc R U . . .
C22 C 0.2688(3) 0.1391(6) 0.1221(6) 0.078(4) Uani 1 1 d . . . . .
H22 H 0.2822 0.1059 0.1081 0.094 Uiso 1 1 calc R U . . .
C23 C 0.0193(3) 0.2947(4) 0.0394(4) 0.054(2) Uani 1 1 d . . . . .
C24 C 0.0391(4) 0.3463(4) 0.0475(5) 0.069(3) Uani 1 1 d . . . . .
H24 H 0.0656 0.3460 0.0469 0.083 Uiso 1 1 calc R U . . .
C25 C 0.0196(4) 0.3990(4) 0.0567(6) 0.084(4) Uani 1 1 d . . . . .
C26 C 0.0390(7) 0.4523(5) 0.0672(8) 0.127(7) Uani 1 1 d . . . . .
H26 H 0.0655 0.4518 0.0687 0.152 Uiso 1 1 calc R U . . .
C27 C 0.0208(6) 0.5041(6) 0.0751(10) 0.168(11) Uani 1 1 d . . . . .
H27 H 0.0343 0.5396 0.0806 0.202 Uiso 1 1 calc R U . . .
C28 C 0.0664(3) 0.2857(5) 0.1814(5) 0.059(3) Uani 1 1 d . . . . .
C29 C 0.0530(5) 0.3199(10) 0.2294(6) 0.169(11) Uani 1 1 d . . . . .
H29A H 0.0382 0.3531 0.2149 0.253 Uiso 1 1 calc R U . . .
H29B H 0.0742 0.3349 0.2518 0.253 Uiso 1 1 calc R U . . .
H29C H 0.0373 0.2952 0.2544 0.253 Uiso 1 1 calc R U . . .
C30 C 0.0200(2) 0.1329(3) 0.1475(3) 0.0331(18) Uani 1 1 d . . . . .
C31 C 0.0384(3) 0.1365(4) 0.1982(4) 0.044(2) Uani 1 1 d . . . . .
H31 H 0.0649 0.1363 0.1978 0.053 Uiso 1 1 calc R U . . .
C32 C 0.0199(3) 0.1404(3) 0.2517(4) 0.041(2) Uani 1 1 d . . . . .
C33 C 0.0387(3) 0.1463(5) 0.3057(4) 0.062(3) Uani 1 1 d . . . . .
H33 H 0.0652 0.1456 0.3063 0.074 Uiso 1 1 calc R U . . .
C34 C 0.0198(3) 0.1529(4) 0.3567(4) 0.068(3) Uani 1 1 d . . . . .
H34 H 0.0331 0.1575 0.3920 0.081 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O4 2.350(6) . ?
Gd1 O3 2.360(5) . ?
Gd1 O1 2.393(6) . ?
Gd1 O5 2.406(6) 3 ?
Gd1 O5 2.422(6) . ?
Gd1 O2 2.452(5) . ?
Gd1 O14 2.480(7) . ?
Gd1 O13 2.495(7) . ?
Gd1 O9 2.659(8) . ?
Gd1 O8 2.660(11) . ?
Gd1 Zn1 3.3955(12) . ?
Gd1 Zn2 3.4613(13) . ?
Gd2 O6 2.328(6) . ?
Gd2 O6 2.328(6) 11 ?
Gd2 O2 2.398(6) 11 ?
Gd2 O2 2.398(6) . ?
Gd2 O1 2.460(6) 11 ?
Gd2 O1 2.460(6) . ?
Gd2 O10 2.466(8) . ?
Gd2 O11 2.496(9) . ?
Gd2 O8 2.661(10) 11 ?
Gd2 O8 2.661(10) . ?
Gd2 Zn1 3.3730(11) 11 ?
Gd2 Zn1 3.3730(11) . ?
Zn1 O3 1.956(6) . ?
Zn1 O6 1.967(6) . ?
Zn1 N2 2.083(8) . ?
Zn1 O7 2.191(11) . ?
Zn1 O1 2.390(6) . ?
Zn1 O2 2.425(5) . ?
Zn2 O4 1.929(6) . ?
Zn2 O4 1.929(6) 3 ?
Zn2 N3 2.098(11) 3 ?
Zn2 O3' 2.098(11) 3 ?
Zn2 O3' 2.098(11) . ?
Zn2 Gd1 3.4613(13) 3 ?
O1 C4 1.331(10) . ?
O2 C30 1.373(10) . ?
O3 C1 1.359(10) . ?
O3' C13 1.16(2) . ?
O4 C2 1.346(10) . ?
O5 C3 1.366(10) . ?
O5 Gd1 2.406(6) 3 ?
O6 C23 1.365(11) . ?
O8 O8 1.20(2) 11 ?
O8 N1 1.214(11) . ?
O8 O9 1.225(12) . ?
O9 N1 1.222(12) . ?
O9 O8 1.225(12) 3 ?
O9 Gd1 2.659(8) 3 ?
O10 N4 1.301(13) . ?
O11 N4 1.263(13) . ?
O12 N4 1.182(14) . ?
O13 N5 1.442(12) . ?
O14 N5 1.420(13) . ?
O15 N5 1.439(14) . ?
N1 O8 1.214(11) 9 ?
N1 O8 1.214(11) 11 ?
N1 O8 1.214(11) 3 ?
N1 O9 1.222(12) 9 ?
N2 C28 1.108(13) . ?
C1 C18 1.368(12) . ?
C1 C2 1.414(13) . ?
C2 C15 1.371(13) . ?
C3 C8 1.358(12) . ?
C3 C4 1.435(12) . ?
C4 C5 1.386(12) . ?
C5 C6 1.406(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.420(13) . ?
C6 C12 1.420(12) . ?
C7 C9 1.418(13) . ?
C7 C8 1.423(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(15) . ?
C9 H9 0.9500 . ?
C10 C11 1.399(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.332(15) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.53(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.412(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(15) . ?
C16 C22 1.431(14) . ?
C17 C18 1.416(13) . ?
C17 C19 1.423(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.358(15) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(18) . ?
C20 H20 0.9500 . ?
C21 C22 1.336(16) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C23 1.38(2) 11 ?
C23 C24 1.383(14) . ?
C24 C25 1.403(16) . ?
C24 H24 0.9500 . ?
C25 C25 1.40(3) 11 ?
C25 C26 1.419(18) . ?
C26 C27 1.36(2) . ?
C26 H26 0.9500 . ?
C27 C27 1.49(5) 11 ?
C27 H27 0.9500 . ?
C28 C29 1.438(16) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.343(12) . ?
C30 C30 1.432(16) 11 ?
C31 C32 1.403(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.421(13) . ?
C32 C32 1.425(18) 11 ?
C33 C34 1.364(15) . ?
C33 H33 0.9500 . ?
C34 C34 1.42(2) 11 ?
C34 H34 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Gd1 O3 65.5(2) . . ?
O4 Gd1 O1 105.7(2) . . ?
O3 Gd1 O1 73.1(2) . . ?
O4 Gd1 O5 72.6(2) . 3 ?
O3 Gd1 O5 137.4(2) . 3 ?
O1 Gd1 O5 127.80(19) . 3 ?
O4 Gd1 O5 73.3(2) . . ?
O3 Gd1 O5 110.1(2) . . ?
O1 Gd1 O5 67.12(19) . . ?
O5 Gd1 O5 62.6(2) 3 . ?
O4 Gd1 O2 135.79(19) . . ?
O3 Gd1 O2 70.38(19) . . ?
O1 Gd1 O2 62.10(18) . . ?
O5 Gd1 O2 150.1(2) 3 . ?
O5 Gd1 O2 126.45(19) . . ?
O4 Gd1 O14 76.5(2) . . ?
O3 Gd1 O14 75.1(3) . . ?
O1 Gd1 O14 143.4(2) . . ?
O5 Gd1 O14 88.3(2) 3 . ?
O5 Gd1 O14 142.9(2) . . ?
O2 Gd1 O14 90.4(2) . . ?
O4 Gd1 O13 127.7(2) . . ?
O3 Gd1 O13 123.1(2) . . ?
O1 Gd1 O13 126.5(2) . . ?
O5 Gd1 O13 77.4(2) 3 . ?
O5 Gd1 O13 126.7(2) . . ?
O2 Gd1 O13 75.9(2) . . ?
O14 Gd1 O13 60.5(3) . . ?
O4 Gd1 O9 129.7(2) . . ?
O3 Gd1 O9 154.42(18) . . ?
O1 Gd1 O9 82.23(14) . . ?
O5 Gd1 O9 64.6(2) 3 . ?
O5 Gd1 O9 64.4(2) . . ?
O2 Gd1 O9 92.4(2) . . ?
O14 Gd1 O9 125.3(2) . . ?
O13 Gd1 O9 67.4(2) . . ?
O4 Gd1 O8 152.9(3) . . ?
O3 Gd1 O8 130.9(3) . . ?
O1 Gd1 O8 67.4(3) . . ?
O5 Gd1 O8 90.7(3) 3 . ?
O5 Gd1 O8 80.1(3) . . ?
O2 Gd1 O8 66.0(2) . . ?
O14 Gd1 O8 125.4(3) . . ?
O13 Gd1 O8 66.1(3) . . ?
O9 Gd1 O8 26.6(3) . . ?
O4 Gd1 Zn1 94.40(15) . . ?
O3 Gd1 Zn1 34.08(15) . . ?
O1 Gd1 Zn1 44.73(13) . . ?
O5 Gd1 Zn1 163.42(15) 3 . ?
O5 Gd1 Zn1 104.33(13) . . ?
O2 Gd1 Zn1 45.55(13) . . ?
O14 Gd1 Zn1 98.9(2) . . ?
O13 Gd1 Zn1 119.10(16) . . ?
O9 Gd1 Zn1 120.77(12) . . ?
O8 Gd1 Zn1 97.1(2) . . ?
O4 Gd1 Zn2 32.09(15) . . ?
O3 Gd1 Zn2 94.80(14) . . ?
O1 Gd1 Zn2 104.14(13) . . ?
O5 Gd1 Zn2 47.56(16) 3 . ?
O5 Gd1 Zn2 47.55(15) . . ?
O2 Gd1 Zn2 161.77(13) . . ?
O14 Gd1 Zn2 96.10(18) . . ?
O13 Gd1 Zn2 122.03(16) . . ?
O9 Gd1 Zn2 97.6(2) . . ?
O8 Gd1 Zn2 121.8(2) . . ?
Zn1 Gd1 Zn2 116.39(2) . . ?
O6 Gd2 O6 66.3(3) . 11 ?
O6 Gd2 O2 110.9(2) . 11 ?
O6 Gd2 O2 75.5(2) 11 11 ?
O6 Gd2 O2 75.5(2) . . ?
O6 Gd2 O2 110.9(2) 11 . ?
O2 Gd2 O2 67.4(2) 11 . ?
O6 Gd2 O1 135.6(2) . 11 ?
O6 Gd2 O1 69.6(2) 11 11 ?
O2 Gd2 O1 61.93(18) 11 11 ?
O2 Gd2 O1 127.36(18) . 11 ?
O6 Gd2 O1 69.6(2) . . ?
O6 Gd2 O1 135.6(2) 11 . ?
O2 Gd2 O1 127.36(18) 11 . ?
O2 Gd2 O1 61.93(18) . . ?
O1 Gd2 O1 152.2(3) 11 . ?
O6 Gd2 O10 123.0(2) . . ?
O6 Gd2 O10 123.0(2) 11 . ?
O2 Gd2 O10 126.03(19) 11 . ?
O2 Gd2 O10 126.03(19) . . ?
O1 Gd2 O10 77.44(13) 11 . ?
O1 Gd2 O10 77.45(13) . . ?
O6 Gd2 O11 81.2(2) . . ?
O6 Gd2 O11 81.2(2) 11 . ?
O2 Gd2 O11 145.81(13) 11 . ?
O2 Gd2 O11 145.81(13) . . ?
O1 Gd2 O11 86.71(14) 11 . ?
O1 Gd2 O11 86.71(14) . . ?
O10 Gd2 O11 51.1(3) . . ?
O6 Gd2 O8 155.6(3) . 11 ?
O6 Gd2 O8 131.6(3) 11 11 ?
O2 Gd2 O8 66.7(3) 11 11 ?
O2 Gd2 O8 81.7(2) . 11 ?
O1 Gd2 O8 66.5(3) 11 11 ?
O1 Gd2 O8 92.2(3) . 11 ?
O10 Gd2 O8 65.2(3) . 11 ?
O11 Gd2 O8 114.9(3) . 11 ?
O6 Gd2 O8 131.6(3) . . ?
O6 Gd2 O8 155.6(3) 11 . ?
O2 Gd2 O8 81.7(2) 11 . ?
O2 Gd2 O8 66.7(3) . . ?
O1 Gd2 O8 92.2(3) 11 . ?
O1 Gd2 O8 66.5(3) . . ?
O10 Gd2 O8 65.2(3) . . ?
O11 Gd2 O8 114.9(3) . . ?
O8 Gd2 O8 26.0(4) 11 . ?
O6 Gd2 Zn1 96.37(15) . 11 ?
O6 Gd2 Zn1 34.60(15) 11 11 ?
O2 Gd2 Zn1 45.95(13) 11 11 ?
O2 Gd2 Zn1 104.61(13) . 11 ?
O1 Gd2 Zn1 45.08(13) 11 11 ?
O1 Gd2 Zn1 162.09(13) . 11 ?
O10 Gd2 Zn1 120.31(4) . 11 ?
O11 Gd2 Zn1 102.53(11) . 11 ?
O8 Gd2 Zn1 97.6(2) 11 11 ?
O8 Gd2 Zn1 121.1(2) . 11 ?
O6 Gd2 Zn1 34.60(15) . . ?
O6 Gd2 Zn1 96.37(15) 11 . ?
O2 Gd2 Zn1 104.61(13) 11 . ?
O2 Gd2 Zn1 45.95(13) . . ?
O1 Gd2 Zn1 162.09(13) 11 . ?
O1 Gd2 Zn1 45.08(13) . . ?
O10 Gd2 Zn1 120.31(4) . . ?
O11 Gd2 Zn1 102.53(11) . . ?
O8 Gd2 Zn1 121.1(2) 11 . ?
O8 Gd2 Zn1 97.6(2) . . ?
Zn1 Gd2 Zn1 117.25(4) 11 . ?
O3 Zn1 O6 154.9(2) . . ?
O3 Zn1 N2 100.5(3) . . ?
O6 Zn1 N2 96.4(3) . . ?
O3 Zn1 O7 95.2(4) . . ?
O6 Zn1 O7 100.3(3) . . ?
N2 Zn1 O7 99.1(3) . . ?
O3 Zn1 O1 80.6(2) . . ?
O6 Zn1 O1 77.1(2) . . ?
N2 Zn1 O1 159.4(3) . . ?
O7 Zn1 O1 101.3(3) . . ?
O3 Zn1 O2 77.8(2) . . ?
O6 Zn1 O2 81.8(2) . . ?
N2 Zn1 O2 97.4(3) . . ?
O7 Zn1 O2 163.0(3) . . ?
O1 Zn1 O2 62.56(18) . . ?
O3 Zn1 Gd2 112.92(16) . . ?
O6 Zn1 Gd2 42.23(17) . . ?
N2 Zn1 Gd2 116.3(2) . . ?
O7 Zn1 Gd2 128.0(2) . . ?
O1 Zn1 Gd2 46.80(14) . . ?
O2 Zn1 Gd2 45.29(13) . . ?
O3 Zn1 Gd1 42.53(16) . . ?
O6 Zn1 Gd1 112.37(17) . . ?
N2 Zn1 Gd1 124.9(2) . . ?
O7 Zn1 Gd1 119.1(3) . . ?
O1 Zn1 Gd1 44.82(14) . . ?
O2 Zn1 Gd1 46.21(13) . . ?
Gd2 Zn1 Gd1 70.63(2) . . ?
O4 Zn2 O4 150.0(4) . 3 ?
O4 Zn2 N3 100.2(3) . 3 ?
O4 Zn2 N3 98.9(3) 3 3 ?
O4 Zn2 O3' 100.2(3) . 3 ?
O4 Zn2 O3' 98.9(3) 3 3 ?
N3 Zn2 O3' 0.0 3 3 ?
O4 Zn2 O3' 98.9(3) . . ?
O4 Zn2 O3' 100.2(3) 3 . ?
N3 Zn2 O3' 100.5 3 . ?
O3' Zn2 O3' 100.5(6) 3 . ?
O4 Zn2 Gd1 40.34(18) . . ?
O4 Zn2 Gd1 109.62(19) 3 . ?
N3 Zn2 Gd1 122.5(3) 3 . ?
O3' Zn2 Gd1 122.5(3) 3 . ?
O3' Zn2 Gd1 121.0(3) . . ?
O4 Zn2 Gd1 109.61(19) . 3 ?
O4 Zn2 Gd1 40.34(18) 3 3 ?
N3 Zn2 Gd1 121.0(3) 3 3 ?
O3' Zn2 Gd1 121.0(3) 3 3 ?
O3' Zn2 Gd1 122.5(3) . 3 ?
Gd1 Zn2 Gd1 69.28(3) . 3 ?
C4 O1 Zn1 118.2(5) . . ?
C4 O1 Gd1 116.2(5) . . ?
Zn1 O1 Gd1 90.46(19) . . ?
C4 O1 Gd2 127.3(5) . . ?
Zn1 O1 Gd2 88.13(18) . . ?
Gd1 O1 Gd2 107.4(2) . . ?
C30 O2 Gd2 116.9(4) . . ?
C30 O2 Zn1 118.9(4) . . ?
Gd2 O2 Zn1 88.75(18) . . ?
C30 O2 Gd1 126.9(5) . . ?
Gd2 O2 Gd1 107.5(2) . . ?
Zn1 O2 Gd1 88.24(17) . . ?
C1 O3 Zn1 129.1(6) . . ?
C1 O3 Gd1 121.2(5) . . ?
Zn1 O3 Gd1 103.4(2) . . ?
C13 O3' Zn2 169.6(17) . . ?
C2 O4 Zn2 127.1(6) . . ?
C2 O4 Gd1 122.8(5) . . ?
Zn2 O4 Gd1 107.6(3) . . ?
C3 O5 Gd1 130.0(5) . 3 ?
C3 O5 Gd1 115.3(5) . . ?
Gd1 O5 Gd1 109.2(2) 3 . ?
C23 O6 Zn1 128.1(6) . . ?
C23 O6 Gd2 121.4(6) . . ?
Zn1 O6 Gd2 103.2(2) . . ?
O8 O8 N1 60.4(5) 11 . ?
O8 O8 O9 120.5(7) 11 . ?
N1 O8 O9 60.1(7) . . ?
O8 O8 Gd1 155.0(2) 11 . ?
N1 O8 Gd1 132.8(7) . . ?
O9 O8 Gd1 76.6(7) . . ?
O8 O8 Gd2 77.0(2) 11 . ?
N1 O8 Gd2 132.5(7) . . ?
O9 O8 Gd2 153.3(7) . . ?
Gd1 O8 Gd2 94.7(3) . . ?
N1 O9 O8 59.5(7) . . ?
N1 O9 O8 59.4(7) . 3 ?
O8 O9 O8 118.9(14) . 3 ?
N1 O9 Gd1 132.3(2) . 3 ?
O8 O9 Gd1 156.0(6) . 3 ?
O8 O9 Gd1 76.7(6) 3 3 ?
N1 O9 Gd1 132.3(2) . . ?
O8 O9 Gd1 76.7(6) . . ?
O8 O9 Gd1 156.0(6) 3 . ?
Gd1 O9 Gd1 95.5(4) 3 . ?
N4 O10 Gd2 98.0(7) . . ?
N4 O11 Gd2 97.7(7) . . ?
N5 O13 Gd1 87.6(7) . . ?
N5 O14 Gd1 88.6(7) . . ?
O8 N1 O8 120.8(9) 9 11 ?
O8 N1 O8 59.2(9) 9 3 ?
O8 N1 O8 180.0(15) 11 3 ?
O8 N1 O8 180.0 9 . ?
O8 N1 O8 59.2(9) 11 . ?
O8 N1 O8 120.8(9) 3 . ?
O8 N1 O9 119.6(5) 9 . ?
O8 N1 O9 119.6(5) 11 . ?
O8 N1 O9 60.4(5) 3 . ?
O8 N1 O9 60.4(5) . . ?
O8 N1 O9 60.4(5) 9 9 ?
O8 N1 O9 60.4(5) 11 9 ?
O8 N1 O9 119.6(5) 3 9 ?
O8 N1 O9 119.6(5) . 9 ?
O9 N1 O9 180.0 . 9 ?
C28 N2 Zn1 166.1(9) . . ?
O12 N4 O11 125.9(12) . . ?
O12 N4 O10 120.9(11) . . ?
O11 N4 O10 113.2(10) . . ?
O14 N5 O15 111.2(13) . . ?
O14 N5 O13 122.3(12) . . ?
O15 N5 O13 125.7(14) . . ?
O3 C1 C18 124.9(9) . . ?
O3 C1 C2 115.4(8) . . ?
C18 C1 C2 119.7(8) . . ?
O4 C2 C15 125.6(9) . . ?
O4 C2 C1 114.1(8) . . ?
C15 C2 C1 120.3(9) . . ?
C8 C3 O5 123.2(8) . . ?
C8 C3 C4 121.1(8) . . ?
O5 C3 C4 115.7(7) . . ?
O1 C4 C5 123.3(8) . . ?
O1 C4 C3 118.5(7) . . ?
C5 C4 C3 118.1(8) . . ?
C4 C5 C6 122.1(8) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C7 118.7(7) . . ?
C5 C6 C12 122.9(9) . . ?
C7 C6 C12 118.4(8) . . ?
C9 C7 C6 119.1(9) . . ?
C9 C7 C8 121.7(9) . . ?
C6 C7 C8 119.2(8) . . ?
C3 C8 C7 120.7(9) . . ?
C3 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C7 119.3(11) . . ?
C10 C9 H9 120.4 . . ?
C7 C9 H9 120.4 . . ?
C9 C10 C11 121.1(11) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 120.1(10) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C6 122.0(11) . . ?
C11 C12 H12 119.0 . . ?
C6 C12 H12 119.0 . . ?
O3' C13 C14 170(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C2 C15 C16 120.3(10) . . ?
C2 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 119.4(9) . . ?
C17 C16 C22 119.5(10) . . ?
C15 C16 C22 121.0(10) . . ?
C16 C17 C18 120.0(9) . . ?
C16 C17 C19 118.7(9) . . ?
C18 C17 C19 121.3(10) . . ?
C1 C18 C17 120.2(10) . . ?
C1 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C17 119.3(12) . . ?
C20 C19 H19 120.3 . . ?
C17 C19 H19 120.3 . . ?
C19 C20 C21 122.1(11) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C22 C21 C20 119.4(11) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C16 120.8(12) . . ?
C21 C22 H22 119.6 . . ?
C16 C22 H22 119.6 . . ?
O6 C23 C23 115.3(5) . 11 ?
O6 C23 C24 123.9(10) . . ?
C23 C23 C24 120.8(7) 11 . ?
C23 C24 C25 119.4(12) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C25 119.8(8) . 11 ?
C24 C25 C26 120.8(15) . . ?
C25 C25 C26 119.4(11) 11 . ?
C27 C26 C25 122(2) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C26 C27 C27 118.7(13) . 11 ?
C26 C27 H27 120.6 . . ?
C27 C27 H27 120.6 11 . ?
N2 C28 C29 176.9(16) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 O2 124.0(7) . . ?
C31 C30 C30 119.4(5) . 11 ?
O2 C30 C30 116.6(4) . 11 ?
C30 C31 C32 122.5(8) . . ?
C30 C31 H31 118.7 . . ?
C32 C31 H31 118.7 . . ?
C31 C32 C33 123.6(9) . . ?
C31 C32 C32 118.1(5) . 11 ?
C33 C32 C32 118.2(6) . 11 ?
C34 C33 C32 122.1(11) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C34 119.7(7) . 11 ?
C33 C34 H34 120.2 . . ?
C34 C34 H34 120.2 11 . ?

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
O8 O8 O9 N1 -0.003(2) 11 . . . ?
Gd1 O8 O9 N1 160.3(4) . . . . ?
Gd2 O8 O9 N1 -126(2) . . . . ?
O8 O8 O9 O8 -0.006(2) 11 . . 3 ?
N1 O8 O9 O8 -0.003(0) . . . 3 ?
Gd1 O8 O9 O8 160.3(4) . . . 3 ?
Gd2 O8 O9 O8 -126(2) . . . 3 ?
O8 O8 O9 Gd1 126.5(17) 11 . . 3 ?
N1 O8 O9 Gd1 126.5(17) . . . 3 ?
Gd1 O8 O9 Gd1 -73.2(19) . . . 3 ?
Gd2 O8 O9 Gd1 0(4) . . . 3 ?
O8 O8 O9 Gd1 -160.3(4) 11 . . . ?
N1 O8 O9 Gd1 -160.3(4) . . . . ?
Gd2 O8 O9 Gd1 73.4(17) . . . . ?
O9 O8 N1 O8 180.003(0) . . . 11 ?
Gd1 O8 N1 O8 153.5(5) . . . 11 ?
Gd2 O8 N1 O8 -29.4(10) . . . 11 ?
O8 O8 N1 O8 180.0 11 . . 3 ?
O9 O8 N1 O8 0.003(0) . . . 3 ?
Gd1 O8 N1 O8 -26.5(5) . . . 3 ?
Gd2 O8 N1 O8 150.6(10) . . . 3 ?
O8 O8 N1 O9 179.997(0) 11 . . . ?
Gd1 O8 N1 O9 -26.5(5) . . . . ?
Gd2 O8 N1 O9 150.6(10) . . . . ?
O8 O8 N1 O9 -0.003(0) 11 . . 9 ?
O9 O8 N1 O9 180.0 . . . 9 ?
Gd1 O8 N1 O9 153.5(5) . . . 9 ?
Gd2 O8 N1 O9 -29.4(10) . . . 9 ?
O8 O9 N1 O8 180.003(0) . . . 9 ?
O8 O9 N1 O8 0.0 3 . . 9 ?
Gd1 O9 N1 O8 26.3(6) 3 . . 9 ?
Gd1 O9 N1 O8 -153.7(6) . . . 9 ?
O8 O9 N1 O8 0.003(0) . . . 11 ?
O8 O9 N1 O8 180.0 3 . . 11 ?
Gd1 O9 N1 O8 -153.7(6) 3 . . 11 ?
Gd1 O9 N1 O8 26.3(6) . . . 11 ?
O8 O9 N1 O8 180.003(0) . . . 3 ?
Gd1 O9 N1 O8 26.3(6) 3 . . 3 ?
Gd1 O9 N1 O8 -153.7(6) . . . 3 ?
O8 O9 N1 O8 179.997(0) 3 . . . ?
Gd1 O9 N1 O8 -153.7(6) 3 . . . ?
Gd1 O9 N1 O8 26.3(6) . . . . ?
Gd2 O11 N4 O12 180.000(0) . . . . ?
Gd2 O11 N4 O10 0.000(0) . . . . ?
Gd2 O10 N4 O12 180.000(0) . . . . ?
Gd2 O10 N4 O11 0.000(0) . . . . ?
Gd1 O14 N5 O15 179.6(16) . . . . ?
Gd1 O14 N5 O13 -9.9(15) . . . . ?
Gd1 O13 N5 O14 9.8(15) . . . . ?
Gd1 O13 N5 O15 179(2) . . . . ?
Zn1 O3 C1 C18 41.8(13) . . . . ?
Gd1 O3 C1 C18 -171.0(8) . . . . ?
Zn1 O3 C1 C2 -138.8(7) . . . . ?
Gd1 O3 C1 C2 8.4(10) . . . . ?
Zn2 O4 C2 C15 -29.2(14) . . . . ?
Gd1 O4 C2 C15 171.2(9) . . . . ?
Zn2 O4 C2 C1 151.8(6) . . . . ?
Gd1 O4 C2 C1 -7.8(11) . . . . ?
O3 C1 C2 O4 -0.5(12) . . . . ?
C18 C1 C2 O4 179.0(9) . . . . ?
O3 C1 C2 C15 -179.6(10) . . . . ?
C18 C1 C2 C15 -0.1(15) . . . . ?
Gd1 O5 C3 C8 -51.7(12) 3 . . . ?
Gd1 O5 C3 C8 157.9(8) . . . . ?
Gd1 O5 C3 C4 129.3(7) 3 . . . ?
Gd1 O5 C3 C4 -21.2(9) . . . . ?
Zn1 O1 C4 C5 -51.6(10) . . . . ?
Gd1 O1 C4 C5 -157.6(7) . . . . ?
Gd2 O1 C4 C5 59.6(10) . . . . ?
Zn1 O1 C4 C3 125.8(7) . . . . ?
Gd1 O1 C4 C3 19.9(9) . . . . ?
Gd2 O1 C4 C3 -122.9(7) . . . . ?
C8 C3 C4 O1 -177.9(8) . . . . ?
O5 C3 C4 O1 1.2(11) . . . . ?
C8 C3 C4 C5 -0.3(13) . . . . ?
O5 C3 C4 C5 178.8(8) . . . . ?
O1 C4 C5 C6 177.3(8) . . . . ?
C3 C4 C5 C6 -0.1(13) . . . . ?
C4 C5 C6 C7 2.0(13) . . . . ?
C4 C5 C6 C12 -178.5(8) . . . . ?
C5 C6 C7 C9 178.8(9) . . . . ?
C12 C6 C7 C9 -0.8(13) . . . . ?
C5 C6 C7 C8 -3.3(13) . . . . ?
C12 C6 C7 C8 177.2(8) . . . . ?
O5 C3 C8 C7 179.9(8) . . . . ?
C4 C3 C8 C7 -1.0(14) . . . . ?
C9 C7 C8 C3 -179.2(9) . . . . ?
C6 C7 C8 C3 2.9(14) . . . . ?
C6 C7 C9 C10 0.1(15) . . . . ?
C8 C7 C9 C10 -177.8(10) . . . . ?
C7 C9 C10 C11 1.1(17) . . . . ?
C9 C10 C11 C12 -1.6(17) . . . . ?
C10 C11 C12 C6 0.8(16) . . . . ?
C5 C6 C12 C11 -179.2(9) . . . . ?
C7 C6 C12 C11 0.4(14) . . . . ?
Zn2 O3' C13 C14 -25(23) . . . . ?
O4 C2 C15 C16 -179.9(10) . . . . ?
C1 C2 C15 C16 -0.9(17) . . . . ?
C2 C15 C16 C17 2.1(18) . . . . ?
C2 C15 C16 C22 179.5(12) . . . . ?
C15 C16 C17 C18 -2.2(16) . . . . ?
C22 C16 C17 C18 -179.7(11) . . . . ?
C15 C16 C17 C19 178.5(11) . . . . ?
C22 C16 C17 C19 1.1(17) . . . . ?
O3 C1 C18 C17 179.4(9) . . . . ?
C2 C1 C18 C17 0.0(15) . . . . ?
C16 C17 C18 C1 1.2(16) . . . . ?
C19 C17 C18 C1 -179.6(10) . . . . ?
C16 C17 C19 C20 -3.1(17) . . . . ?
C18 C17 C19 C20 177.7(11) . . . . ?
C17 C19 C20 C21 4(2) . . . . ?
C19 C20 C21 C22 -3(2) . . . . ?
C20 C21 C22 C16 1(2) . . . . ?
C17 C16 C22 C21 0(2) . . . . ?
C15 C16 C22 C21 -177.4(13) . . . . ?
Zn1 O6 C23 C23 -141.0(4) . . . 11 ?
Gd2 O6 C23 C23 4.0(7) . . . 11 ?
Zn1 O6 C23 C24 38.9(14) . . . . ?
Gd2 O6 C23 C24 -176.1(8) . . . . ?
O6 C23 C24 C25 -179.1(10) . . . . ?
C23 C23 C24 C25 0.9(14) 11 . . . ?
C23 C24 C25 C25 -0.8(14) . . . 11 ?
C23 C24 C25 C26 177.8(13) . . . . ?
C24 C25 C26 C27 178.8(17) . . . . ?
C25 C25 C26 C27 -3(2) 11 . . . ?
C25 C26 C27 C27 3(2) . . . 11 ?
Gd2 O2 C30 C31 -159.7(7) . . . . ?
Zn1 O2 C30 C31 -55.1(9) . . . . ?
Gd1 O2 C30 C31 56.6(10) . . . . ?
Gd2 O2 C30 C30 18.1(5) . . . 11 ?
Zn1 O2 C30 C30 122.7(3) . . . 11 ?
Gd1 O2 C30 C30 -125.6(3) . . . 11 ?
O2 C30 C31 C32 177.5(8) . . . . ?
C30 C30 C31 C32 -0.2(11) 11 . . . ?
C30 C31 C32 C33 -177.7(9) . . . . ?
C30 C31 C32 C32 0.2(11) . . . 11 ?
C31 C32 C33 C34 176.7(9) . . . . ?
C32 C32 C33 C34 -1.2(12) 11 . . . ?
C32 C33 C34 C34 1.2(13) . . . 11 ?

_refine_diff_density_max         1.836
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.169





#=============================================================================#
#     Luis Cunha-Silva @ REQUIMTE-LAQV & DQB FCUP  *  23/11/2015  *   END     #
#=============================================================================#

####################################################################### 
# 
# 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_da1874sq
_database_code_depnum_ccdc_archive 'CCDC 1417455'
_audit_update_record             
;
2015-11-23 deposited with the CCDC.
2015-11-25 downloaded from the CCDC.
;

# ========================================================================= #

_audit_creation_method           'SHELXL-2014/7 and enCIFer'
_shelx_SHELXL_version_number     2014/7
_audit_creation_date             '23 November 2015'

# ========================================================================= #


_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C128 H104 Dy6 N10 O52 Zn6'
_chemical_formula_sum            'C128 H104 Dy6 N10 O52 Zn6'
_chemical_formula_weight         3981.43
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'

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

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

_cell_length_a                   35.3950(19)
_cell_length_b                   22.7777(15)
_cell_length_c                   22.9329(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18489(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8543
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      26.28

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             7736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.223
_shelx_estimated_absorpt_T_min   0.565
_shelx_estimated_absorpt_T_max   0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_process_details   
; 
'SADABS V2012/1 (Bruker AXS Inc.)' 
;


_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            144404
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.653
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996


_reflns_number_total             8271
_reflns_number_gt                6920
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0949P)²+647.0234P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8271
_refine_ls_number_parameters     465
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1486
_refine_ls_wR_factor_gt          0.1300
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_restrained_S_all      0.921
_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
Dy1 Dy 0.0000 0.34417(2) 0.48912(2) 0.03267(14) Uani 1 2 d S T P . .
Dy2 Dy 0.08417(2) 0.44000(2) 0.44018(2) 0.03503(13) Uani 1 1 d . . . . .
Zn1 Zn 0.08123(3) 0.29178(4) 0.43353(4) 0.0499(3) Uani 1 1 d . . . . .
Zn3 Zn 0.16533(4) 0.5000 0.5000 0.0588(4) Uani 1 2 d S T P . .
O1 O 0.0354(3) 0.5000 0.5000 0.030(3) Uani 0.5 2 d S T P . .
O2 O 0.0175(3) 0.4549(4) 0.4833(4) 0.038(2) Uani 0.5 1 d . . P . .
O3 O 0.0000 0.3941(4) 0.5839(3) 0.053(2) Uani 1 2 d DS T P . .
O4 O 0.0000 0.3002(3) 0.5885(3) 0.0497(18) Uani 1 2 d DS T P . .
O5 O 0.0000 0.3515(5) 0.6688(4) 0.080(3) Uani 1 2 d S T P . .
O6 O 0.0417(2) 0.4978(3) 0.3749(3) 0.0617(16) Uani 1 1 d D . . . .
O7 O 0.10175(19) 0.4584(3) 0.3381(3) 0.0706(18) Uani 1 1 d D . . . .
O8 O 0.0664(6) 0.5168(9) 0.2744(8) 0.169(7) Uiso 0.75 1 d D . P . .
O9 O -0.06666(15) 0.3645(2) 0.5054(2) 0.0392(11) Uani 1 1 d . . . . .
O10 O -0.10146(17) 0.4613(2) 0.5393(2) 0.0474(13) Uani 1 1 d . . . . .
O11 O 0.03623(17) 0.2603(2) 0.4719(2) 0.0506(13) Uani 1 1 d . . . . .
O12 O 0.11434(14) 0.3547(2) 0.4066(3) 0.0493(13) Uani 1 1 d . . . . .
O13 O 0.15022(16) 0.4443(3) 0.4415(3) 0.0606(17) Uani 1 1 d . . . . .
O14 O 0.1241(3) 0.2426(4) 0.4755(3) 0.101(3) Uani 1 1 d . . . . .
O15 O 0.03739(14) 0.3696(2) 0.4068(2) 0.0385(11) Uani 1 1 d . . . . .
O16 O 0.2032(3) 0.4475(4) 0.5470(5) 0.105(3) Uani 1 1 d . . . . .
N1 N 0.0000 0.5000 0.5000 0.0099(16) Uiso 1 4 d S . P . .
N2 N 0.0000 0.3475(3) 0.6168(4) 0.0395(19) Uani 1 2 d DS T P . .
N3 N 0.0703(4) 0.4940(7) 0.3314(6) 0.118(5) Uiso 0.75 1 d D . P . .
N4 N 0.0760(2) 0.2416(3) 0.3576(3) 0.0584(19) Uani 1 1 d . . . . .
C1 C -0.0856(2) 0.3611(3) 0.5567(3) 0.0350(16) Uani 1 1 d . . . . .
C2 C -0.0887(2) 0.3122(3) 0.5900(3) 0.0417(17) Uani 1 1 d . . . . .
H2 H -0.0760 0.2775 0.5781 0.050 Uiso 1 1 calc R U . . .
C3 C -0.1100(2) 0.3112(3) 0.6417(3) 0.0420(17) Uani 1 1 d . . . . .
C4 C -0.1141(2) 0.2594(4) 0.6757(4) 0.056(2) Uani 1 1 d . . . . .
H4 H -0.1026 0.2240 0.6629 0.067 Uiso 1 1 calc R U . . .
C5 C -0.1344(3) 0.2601(5) 0.7271(4) 0.065(3) Uani 1 1 d . . . . .
H5 H -0.1365 0.2252 0.7495 0.078 Uiso 1 1 calc R U . . .
C6 C -0.1518(3) 0.3109(5) 0.7462(4) 0.070(3) Uani 1 1 d . . . . .
H6 H -0.1658 0.3108 0.7815 0.084 Uiso 1 1 calc R U . . .
C7 C -0.1486(3) 0.3627(5) 0.7132(4) 0.066(3) Uani 1 1 d . . . . .
H7 H -0.1602 0.3978 0.7267 0.079 Uiso 1 1 calc R U . . .
C8 C -0.1282(2) 0.3627(4) 0.6602(3) 0.0483(19) Uani 1 1 d . . . . .
C9 C -0.1253(2) 0.4133(3) 0.6249(3) 0.0474(18) Uani 1 1 d . . . . .
H9 H -0.1379 0.4481 0.6368 0.057 Uiso 1 1 calc R U . . .
C10 C -0.1050(2) 0.4142(3) 0.5747(3) 0.0401(16) Uani 1 1 d . . . . .
C11 C 0.0198(3) 0.2073(3) 0.4636(4) 0.059(2) Uani 1 1 d . . . . .
C12 C 0.0392(4) 0.1561(4) 0.4554(4) 0.077(3) Uani 1 1 d . . . . .
H12 H 0.0661 0.1560 0.4569 0.092 Uiso 1 1 calc R U . . .
C13 C 0.0194(4) 0.1029(4) 0.4447(5) 0.094(5) Uani 1 1 d . . . . .
C14 C 0.0394(6) 0.0498(5) 0.4346(6) 0.127(7) Uani 1 1 d . . . . .
H14 H 0.0663 0.0494 0.4351 0.153 Uiso 1 1 calc R U . . .
C15 C 0.0195(7) -0.0012(5) 0.4240(7) 0.172(15) Uani 1 1 d . . . . .
H15 H 0.0327 -0.0367 0.4166 0.207 Uiso 1 1 calc R U . . .
C16 C 0.1520(2) 0.3536(4) 0.3975(3) 0.053(2) Uani 1 1 d . . . . .
C17 C 0.1712(3) 0.3066(4) 0.3728(4) 0.065(3) Uani 1 1 d . . . . .
H17 H 0.1577 0.2726 0.3607 0.078 Uiso 1 1 calc R U . . .
C18 C 0.2109(2) 0.3098(5) 0.3658(5) 0.069(3) Uani 1 1 d . . . . .
C19 C 0.2313(3) 0.2632(6) 0.3392(5) 0.097(5) Uani 1 1 d . . . . .
H19 H 0.2184 0.2294 0.3256 0.116 Uiso 1 1 calc R U . . .
C20 C 0.2696(3) 0.2673(7) 0.3334(6) 0.108(5) Uani 1 1 d . . . . .
H20 H 0.2830 0.2365 0.3145 0.129 Uiso 1 1 calc R U . . .
C21 C 0.2896(3) 0.3158(7) 0.3547(8) 0.125(6) Uani 1 1 d . . . . .
H21 H 0.3164 0.3171 0.3519 0.150 Uiso 1 1 calc R U . . .
C22 C 0.2706(3) 0.3603(7) 0.3791(7) 0.114(5) Uani 1 1 d . . . . .
H22 H 0.2842 0.3940 0.3920 0.137 Uiso 1 1 calc R U . . .
C23 C 0.2309(3) 0.3585(6) 0.3863(5) 0.082(3) Uani 1 1 d . . . . .
C24 C 0.2106(3) 0.4043(5) 0.4128(6) 0.086(4) Uani 1 1 d . . . . .
H24 H 0.2240 0.4374 0.4272 0.103 Uiso 1 1 calc R U . . .
C25 C 0.1729(2) 0.4030(4) 0.4184(4) 0.059(2) Uani 1 1 d . . . . .
C26 C 0.01985(19) 0.3666(3) 0.3539(3) 0.0325(14) Uani 1 1 d . . . . .
C27 C 0.0390(2) 0.3629(4) 0.3025(3) 0.0481(19) Uani 1 1 d . . . . .
H27 H 0.0658 0.3631 0.3031 0.058 Uiso 1 1 calc R U . . .
C28 C 0.0199(2) 0.3588(3) 0.2481(3) 0.0431(17) Uani 1 1 d . . . . .
C29 C 0.0389(3) 0.3537(4) 0.1938(4) 0.063(2) Uani 1 1 d . . . . .
H29 H 0.0657 0.3550 0.1930 0.075 Uiso 1 1 calc R U . . .
C30 C 0.0197(3) 0.3471(4) 0.1426(3) 0.069(3) Uani 1 1 d . . . . .
H30 H 0.0331 0.3424 0.1070 0.083 Uiso 1 1 calc R U . . .
C31 C 0.0667(3) 0.2119(5) 0.3214(4) 0.075(3) Uani 1 1 d . . . . .
C32 C 0.0520(5) 0.1771(11) 0.2744(7) 0.208(13) Uani 1 1 d . U . . .
H32A H 0.0321 0.1990 0.2542 0.312 Uiso 1 1 calc R U . . .
H32B H 0.0415 0.1405 0.2900 0.312 Uiso 1 1 calc R U . . .
H32C H 0.0724 0.1679 0.2470 0.312 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O11 2.334(5) . ?
Dy1 O11 2.334(5) 11 ?
Dy1 O15 2.377(5) . ?
Dy1 O15 2.378(5) 11 ?
Dy1 O9 2.433(5) 11 ?
Dy1 O9 2.433(5) . ?
Dy1 O3 2.452(8) . ?
Dy1 O4 2.490(8) . ?
Dy1 O2 2.601(9) . ?
Dy1 O2 2.601(9) 11 ?
Dy1 N2 2.929(9) . ?
Dy1 Zn1 3.3639(10) . ?
Dy2 O13 2.340(6) . ?
Dy2 O12 2.347(5) . ?
Dy2 O9 2.361(5) 11 ?
Dy2 O10 2.378(5) 9_566 ?
Dy2 O10 2.403(5) 11 ?
Dy2 O15 2.429(5) . ?
Dy2 O7 2.458(6) . ?
Dy2 O6 2.496(6) . ?
Dy2 O2 2.580(10) . ?
Dy2 O1 2.594(7) . ?
Dy2 N3 2.825(15) . ?
Dy2 Zn1 3.3813(11) . ?
Zn1 O12 1.952(6) . ?
Zn1 O11 1.956(6) . ?
Zn1 N4 2.091(8) . ?
Zn1 O14 2.118(8) . ?
Zn1 O9 2.394(5) 11 ?
Zn1 O15 2.434(5) . ?
Zn3 O13 1.922(6) . ?
Zn3 O13 1.922(6) 3_566 ?
Zn3 O16 2.096(10) . ?
Zn3 O16 2.096(10) 3_566 ?
Zn3 Dy2 3.4644(12) 3_566 ?
O1 N1 1.254(11) . ?
O1 O2 1.265(11) 3_566 ?
O1 O2 1.265(11) . ?
O1 Dy2 2.594(8) 3_566 ?
O2 O2 1.24(2) 11 ?
O2 N1 1.259(9) . ?
O3 N2 1.302(10) . ?
O4 N2 1.258(10) . ?
O5 N2 1.197(12) . ?
O6 N3 1.421(12) . ?
O7 N3 1.388(12) . ?
O8 N3 1.413(13) . ?
O9 C1 1.357(8) . ?
O9 Dy2 2.361(5) 11 ?
O9 Zn1 2.394(5) 11 ?
O10 C10 1.351(9) . ?
O10 Dy2 2.378(5) 9_566 ?
O10 Dy2 2.403(5) 11 ?
O11 C11 1.355(10) . ?
O12 C16 1.350(10) . ?
O13 C25 1.346(10) . ?
O15 C26 1.364(8) . ?
N1 O1 1.254(11) 9_566 ?
N1 O2 1.259(9) 11 ?
N1 O2 1.259(9) 3_566 ?
N1 O2 1.259(9) 9_566 ?
N4 C31 1.122(12) . ?
C1 C2 1.355(10) . ?
C1 C10 1.450(10) . ?
C2 C3 1.406(10) . ?
C2 H2 0.9500 . ?
C3 C8 1.404(12) . ?
C3 C4 1.421(11) . ?
C4 C5 1.381(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.405(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.415(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.412(11) . ?
C9 C10 1.356(10) . ?
C9 H9 0.9500 . ?
C11 C12 1.368(12) . ?
C11 C11 1.40(2) 11 ?
C12 C13 1.421(16) . ?
C12 H12 0.9500 . ?
C13 C13 1.37(3) 11 ?
C13 C14 1.421(15) . ?
C14 C15 1.38(2) . ?
C14 H14 0.9500 . ?
C15 C15 1.38(5) 11 ?
C15 H15 0.9500 . ?
C16 C17 1.387(12) . ?
C16 C25 1.428(12) . ?
C17 C18 1.418(13) . ?
C17 H17 0.9500 . ?
C18 C23 1.398(15) . ?
C18 C19 1.421(13) . ?
C19 C20 1.366(15) . ?
C19 H19 0.9500 . ?
C20 C21 1.401(19) . ?
C20 H20 0.9500 . ?
C21 C22 1.338(17) . ?
C21 H21 0.9500 . ?
C22 C23 1.416(14) . ?
C22 H22 0.9500 . ?
C23 C24 1.405(14) . ?
C24 C25 1.342(13) . ?
C24 H24 0.9500 . ?
C26 C27 1.361(10) . ?
C26 C26 1.405(14) 11 ?
C27 C28 1.421(11) . ?
C27 H27 0.9500 . ?
C28 C28 1.410(16) 11 ?
C28 C29 1.420(11) . ?
C29 C30 1.367(13) . ?
C29 H29 0.9500 . ?
C30 C30 1.39(2) 11 ?
C30 H30 0.9500 . ?
C31 C32 1.434(16) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
O11 Dy1 O11 66.6(3) . 11 ?
O11 Dy1 O15 76.06(19) . . ?
O11 Dy1 O15 111.76(18) 11 . ?
O11 Dy1 O15 111.77(18) . 11 ?
O11 Dy1 O15 76.07(19) 11 11 ?
O15 Dy1 O15 67.6(2) . 11 ?
O11 Dy1 O9 69.47(18) . 11 ?
O11 Dy1 O9 135.61(19) 11 11 ?
O15 Dy1 O9 62.33(16) . 11 ?
O15 Dy1 O9 127.96(16) 11 11 ?
O11 Dy1 O9 135.61(19) . . ?
O11 Dy1 O9 69.47(18) 11 . ?
O15 Dy1 O9 127.96(16) . . ?
O15 Dy1 O9 62.33(16) 11 . ?
O9 Dy1 O9 151.7(2) 11 . ?
O11 Dy1 O3 122.0(2) . . ?
O11 Dy1 O3 122.0(2) 11 . ?
O15 Dy1 O3 126.21(18) . . ?
O15 Dy1 O3 126.21(18) 11 . ?
O9 Dy1 O3 77.04(12) 11 . ?
O9 Dy1 O3 77.04(12) . . ?
O11 Dy1 O4 80.0(2) . . ?
O11 Dy1 O4 80.0(2) 11 . ?
O15 Dy1 O4 145.60(12) . . ?
O15 Dy1 O4 145.60(12) 11 . ?
O9 Dy1 O4 86.35(12) 11 . ?
O9 Dy1 O4 86.35(12) . . ?
O3 Dy1 O4 51.3(3) . . ?
O11 Dy1 O2 130.8(3) . . ?
O11 Dy1 O2 156.4(2) 11 . ?
O15 Dy1 O2 65.8(2) . . ?
O15 Dy1 O2 81.7(2) 11 . ?
O9 Dy1 O2 65.9(2) 11 . ?
O9 Dy1 O2 93.1(2) . . ?
O3 Dy1 O2 66.2(3) . . ?
O4 Dy1 O2 115.9(3) . . ?
O11 Dy1 O2 156.4(2) . 11 ?
O11 Dy1 O2 130.8(3) 11 11 ?
O15 Dy1 O2 81.7(2) . 11 ?
O15 Dy1 O2 65.8(2) 11 11 ?
O9 Dy1 O2 93.1(2) 11 11 ?
O9 Dy1 O2 65.9(2) . 11 ?
O3 Dy1 O2 66.2(3) . 11 ?
O4 Dy1 O2 115.9(3) . 11 ?
O2 Dy1 O2 27.6(4) . 11 ?
O11 Dy1 N2 100.98(18) . . ?
O11 Dy1 N2 100.98(18) 11 . ?
O15 Dy1 N2 141.96(13) . . ?
O15 Dy1 N2 141.96(13) 11 . ?
O9 Dy1 N2 80.89(11) 11 . ?
O9 Dy1 N2 80.89(11) . . ?
O3 Dy1 N2 26.1(2) . . ?
O4 Dy1 N2 25.2(2) . . ?
O2 Dy1 N2 91.5(2) . . ?
O2 Dy1 N2 91.5(2) 11 . ?
O11 Dy1 Zn1 34.51(14) . . ?
O11 Dy1 Zn1 96.61(15) 11 . ?
O15 Dy1 Zn1 46.35(12) . . ?
O15 Dy1 Zn1 105.14(12) 11 . ?
O9 Dy1 Zn1 45.34(12) 11 . ?
O9 Dy1 Zn1 162.65(12) . . ?
O3 Dy1 Zn1 120.02(4) . . ?
O4 Dy1 Zn1 101.78(9) . . ?
O2 Dy1 Zn1 96.9(2) . . ?
O2 Dy1 Zn1 121.9(2) 11 . ?
N2 Dy1 Zn1 112.84(6) . . ?
O13 Dy2 O12 65.44(19) . . ?
O13 Dy2 O9 106.5(2) . 11 ?
O12 Dy2 O9 74.01(19) . 11 ?
O13 Dy2 O10 72.6(2) . 9_566 ?
O12 Dy2 O10 137.0(2) . 9_566 ?
O9 Dy2 O10 129.09(17) 11 9_566 ?
O13 Dy2 O10 74.0(2) . 11 ?
O12 Dy2 O10 111.18(18) . 11 ?
O9 Dy2 O10 67.33(17) 11 11 ?
O10 Dy2 O10 63.7(2) 9_566 11 ?
O13 Dy2 O15 135.47(18) . . ?
O12 Dy2 O15 70.14(17) . . ?
O9 Dy2 O15 62.62(16) 11 . ?
O10 Dy2 O15 149.57(19) 9_566 . ?
O10 Dy2 O15 127.22(18) 11 . ?
O13 Dy2 O7 75.7(2) . . ?
O12 Dy2 O7 73.3(2) . . ?
O9 Dy2 O7 142.5(2) 11 . ?
O10 Dy2 O7 87.8(2) 9_566 . ?
O10 Dy2 O7 143.3(2) 11 . ?
O15 Dy2 O7 89.1(2) . . ?
O13 Dy2 O6 125.9(2) . . ?
O12 Dy2 O6 120.9(2) . . ?
O9 Dy2 O6 127.29(19) 11 . ?
O10 Dy2 O6 77.0(2) 9_566 . ?
O10 Dy2 O6 127.92(19) 11 . ?
O15 Dy2 O6 75.44(18) . . ?
O7 Dy2 O6 59.4(2) . . ?
O13 Dy2 O2 154.5(3) . . ?
O12 Dy2 O2 130.6(2) . . ?
O9 Dy2 O2 67.2(2) 11 . ?
O10 Dy2 O2 92.0(2) 9_566 . ?
O10 Dy2 O2 81.0(2) 11 . ?
O15 Dy2 O2 65.5(2) . . ?
O7 Dy2 O2 125.1(3) . . ?
O6 Dy2 O2 67.1(3) . . ?
O13 Dy2 O1 129.5(2) . . ?
O12 Dy2 O1 155.84(17) . . ?
O9 Dy2 O1 82.75(13) 11 . ?
O10 Dy2 O1 64.4(2) 9_566 . ?
O10 Dy2 O1 64.1(2) 11 . ?
O15 Dy2 O1 93.5(2) . . ?
O7 Dy2 O1 125.62(18) . . ?
O6 Dy2 O1 68.87(18) . . ?
O2 Dy2 O1 28.3(3) . . ?
O13 Dy2 N3 99.7(3) . . ?
O12 Dy2 N3 98.7(3) . . ?
O9 Dy2 N3 146.2(4) 11 . ?
O10 Dy2 N3 78.9(4) 9_566 . ?
O10 Dy2 N3 142.3(4) 11 . ?
O15 Dy2 N3 83.7(4) . . ?
O7 Dy2 N3 29.4(2) . . ?
O6 Dy2 N3 30.2(2) . . ?
O2 Dy2 N3 97.0(3) . . ?
O1 Dy2 N3 97.0(2) . . ?
O13 Dy2 Zn1 94.20(15) . . ?
O12 Dy2 Zn1 34.17(14) . . ?
O9 Dy2 Zn1 45.06(12) 11 . ?
O10 Dy2 Zn1 164.00(15) 9_566 . ?
O10 Dy2 Zn1 104.58(12) 11 . ?
O15 Dy2 Zn1 46.02(12) . . ?
O7 Dy2 Zn1 97.75(18) . . ?
O6 Dy2 Zn1 118.73(14) . . ?
O2 Dy2 Zn1 96.9(2) . . ?
O1 Dy2 Zn1 121.97(11) . . ?
N3 Dy2 Zn1 112.9(3) . . ?
O12 Zn1 O11 154.2(2) . . ?
O12 Zn1 N4 101.0(3) . . ?
O11 Zn1 N4 95.9(3) . . ?
O12 Zn1 O14 95.8(3) . . ?
O11 Zn1 O14 100.7(3) . . ?
N4 Zn1 O14 98.8(3) . . ?
O12 Zn1 O9 80.7(2) . 11 ?
O11 Zn1 O9 76.6(2) . 11 ?
N4 Zn1 O9 158.9(3) . 11 ?
O14 Zn1 O9 102.0(3) . 11 ?
O12 Zn1 O15 76.60(19) . . ?
O11 Zn1 O15 82.00(19) . . ?
N4 Zn1 O15 97.6(2) . . ?
O14 Zn1 O15 163.0(3) . . ?
O9 Zn1 O15 62.09(16) 11 . ?
O12 Zn1 Dy1 111.87(15) . . ?
O11 Zn1 Dy1 42.55(15) . . ?
N4 Zn1 Dy1 115.7(2) . . ?
O14 Zn1 Dy1 128.9(2) . . ?
O9 Zn1 Dy1 46.31(12) 11 . ?
O15 Zn1 Dy1 44.96(11) . . ?
O12 Zn1 Dy2 42.48(15) . . ?
O11 Zn1 Dy2 111.75(15) . . ?
N4 Zn1 Dy2 125.9(2) . . ?
O14 Zn1 Dy2 119.0(3) . . ?
O9 Zn1 Dy2 44.29(12) 11 . ?
O15 Zn1 Dy2 45.88(12) . . ?
Dy1 Zn1 Dy2 69.82(2) . . ?
O13 Zn3 O13 147.7(4) . 3_566 ?
O13 Zn3 O16 99.3(3) . . ?
O13 Zn3 O16 101.3(3) 3_566 . ?
O13 Zn3 O16 101.3(3) . 3_566 ?
O13 Zn3 O16 99.3(3) 3_566 3_566 ?
O16 Zn3 O16 100.4(5) . 3_566 ?
O13 Zn3 Dy2 39.87(17) . . ?
O13 Zn3 Dy2 107.81(18) 3_566 . ?
O16 Zn3 Dy2 120.6(3) . . ?
O16 Zn3 Dy2 123.5(3) 3_566 . ?
O13 Zn3 Dy2 107.81(18) . 3_566 ?
O13 Zn3 Dy2 39.87(17) 3_566 3_566 ?
O16 Zn3 Dy2 123.5(3) . 3_566 ?
O16 Zn3 Dy2 120.6(3) 3_566 3_566 ?
Dy2 Zn3 Dy2 67.97(3) . 3_566 ?
N1 O1 O2 60.0(6) . 3_566 ?
N1 O1 O2 60.0(6) . . ?
O2 O1 O2 120.0(12) 3_566 . ?
N1 O1 Dy2 131.70(19) . 3_566 ?
O2 O1 Dy2 75.2(5) 3_566 3_566 ?
O2 O1 Dy2 156.9(5) . 3_566 ?
N1 O1 Dy2 131.71(19) . . ?
O2 O1 Dy2 156.9(5) 3_566 . ?
O2 O1 Dy2 75.2(5) . . ?
Dy2 O1 Dy2 96.6(4) 3_566 . ?
O2 O2 N1 60.4(4) 11 . ?
O2 O2 O1 120.0(6) 11 . ?
N1 O2 O1 59.6(6) . . ?
O2 O2 Dy2 156.1(2) 11 . ?
N1 O2 Dy2 132.4(6) . . ?
O1 O2 Dy2 76.5(6) . . ?
O2 O2 Dy1 76.2(2) 11 . ?
N1 O2 Dy1 131.1(6) . . ?
O1 O2 Dy1 153.0(6) . . ?
Dy2 O2 Dy1 96.3(3) . . ?
N2 O3 Dy1 97.8(6) . . ?
N2 O4 Dy1 97.3(6) . . ?
N3 O6 Dy2 87.8(7) . . ?
N3 O7 Dy2 90.1(7) . . ?
C1 O9 Dy2 117.5(4) . 11 ?
C1 O9 Zn1 116.8(4) . 11 ?
Dy2 O9 Zn1 90.65(17) 11 11 ?
C1 O9 Dy1 126.9(4) . . ?
Dy2 O9 Dy1 107.23(18) 11 . ?
Zn1 O9 Dy1 88.36(16) 11 . ?
C10 O10 Dy2 131.0(4) . 9_566 ?
C10 O10 Dy2 115.6(4) . 11 ?
Dy2 O10 Dy2 108.21(19) 9_566 11 ?
C11 O11 Zn1 127.9(5) . . ?
C11 O11 Dy1 121.2(5) . . ?
Zn1 O11 Dy1 102.9(2) . . ?
C16 O12 Zn1 128.9(6) . . ?
C16 O12 Dy2 121.1(5) . . ?
Zn1 O12 Dy2 103.4(2) . . ?
C25 O13 Zn3 124.8(5) . . ?
C25 O13 Dy2 124.1(5) . . ?
Zn3 O13 Dy2 108.4(3) . . ?
C26 O15 Dy1 116.2(4) . . ?
C26 O15 Dy2 128.6(4) . . ?
Dy1 O15 Dy2 106.86(18) . . ?
C26 O15 Zn1 118.6(4) . . ?
Dy1 O15 Zn1 88.70(16) . . ?
Dy2 O15 Zn1 88.10(16) . . ?
O1 N1 O1 180.0 9_566 . ?
O1 N1 O2 60.4(4) 9_566 11 ?
O1 N1 O2 119.6(4) . 11 ?
O1 N1 O2 119.6(4) 9_566 3_566 ?
O1 N1 O2 60.4(4) . 3_566 ?
O2 N1 O2 180.0(12) 11 3_566 ?
O1 N1 O2 60.4(4) 9_566 9_566 ?
O1 N1 O2 119.6(4) . 9_566 ?
O2 N1 O2 120.9(9) 11 9_566 ?
O2 N1 O2 59.1(9) 3_566 9_566 ?
O1 N1 O2 119.6(4) 9_566 . ?
O1 N1 O2 60.4(4) . . ?
O2 N1 O2 59.1(9) 11 . ?
O2 N1 O2 120.9(9) 3_566 . ?
O2 N1 O2 180.0(5) 9_566 . ?
O5 N2 O4 125.4(9) . . ?
O5 N2 O3 121.1(9) . . ?
O4 N2 O3 113.6(8) . . ?
O5 N2 Dy1 177.1(7) . . ?
O4 N2 Dy1 57.5(5) . . ?
O3 N2 Dy1 56.0(5) . . ?
O7 N3 O8 113.3(12) . . ?
O7 N3 O6 121.9(11) . . ?
O8 N3 O6 123.9(13) . . ?
O7 N3 Dy2 60.5(6) . . ?
O8 N3 Dy2 173.6(11) . . ?
O6 N3 Dy2 62.0(6) . . ?
C31 N4 Zn1 166.6(8) . . ?
C2 C1 O9 125.1(7) . . ?
C2 C1 C10 119.2(7) . . ?
O9 C1 C10 115.6(6) . . ?
C1 C2 C3 122.1(7) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C8 C3 C2 119.2(7) . . ?
C8 C3 C4 118.8(7) . . ?
C2 C3 C4 122.0(8) . . ?
C5 C4 C3 120.8(9) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.8(8) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C7 119.7(9) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 120.3(10) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C3 C8 C9 118.3(7) . . ?
C3 C8 C7 119.6(8) . . ?
C9 C8 C7 122.1(8) . . ?
C10 C9 C8 122.5(8) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
O10 C10 C9 124.8(7) . . ?
O10 C10 C1 116.6(6) . . ?
C9 C10 C1 118.6(7) . . ?
O11 C11 C12 124.3(10) . . ?
O11 C11 C11 115.5(5) . 11 ?
C12 C11 C11 120.2(7) . 11 ?
C11 C12 C13 120.1(12) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C13 C13 C14 120.0(10) 11 . ?
C13 C13 C12 119.6(7) 11 . ?
C14 C13 C12 120.4(14) . . ?
C15 C14 C13 119.2(19) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C15 C15 C14 120.8(12) 11 . ?
C15 C15 H15 119.6 11 . ?
C14 C15 H15 119.6 . . ?
O12 C16 C17 124.0(8) . . ?
O12 C16 C25 116.3(7) . . ?
C17 C16 C25 119.5(8) . . ?
C16 C17 C18 119.4(9) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C23 C18 C17 120.4(9) . . ?
C23 C18 C19 118.6(9) . . ?
C17 C18 C19 121.0(10) . . ?
C20 C19 C18 119.8(12) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 121.3(11) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C22 C21 C20 119.4(11) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 121.7(13) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C18 C23 C24 118.4(9) . . ?
C18 C23 C22 119.2(10) . . ?
C24 C23 C22 122.5(11) . . ?
C25 C24 C23 122.3(10) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C24 C25 O13 128.0(9) . . ?
C24 C25 C16 120.0(8) . . ?
O13 C25 C16 112.1(7) . . ?
C27 C26 O15 123.1(6) . . ?
C27 C26 C26 119.8(5) . 11 ?
O15 C26 C26 117.1(3) . 11 ?
C26 C27 C28 121.9(8) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C28 C28 C29 118.2(6) 11 . ?
C28 C28 C27 118.3(5) 11 . ?
C29 C28 C27 123.4(8) . . ?
C30 C29 C28 121.8(10) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C29 C30 C30 119.9(6) . 11 ?
C29 C30 H30 120.0 . . ?
C30 C30 H30 120.0 11 . ?
N4 C31 C32 175.1(17) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
N1 O1 O2 O2 0.002(2) . . . 11 ?
O2 O1 O2 O2 0.003(2) 3_566 . . 11 ?
Dy2 O1 O2 O2 127.2(16) 3_566 . . 11 ?
Dy2 O1 O2 O2 -161.2(4) . . . 11 ?
O2 O1 O2 N1 0.002(0) 3_566 . . . ?
Dy2 O1 O2 N1 127.2(16) 3_566 . . . ?
Dy2 O1 O2 N1 -161.2(4) . . . . ?
N1 O1 O2 Dy2 161.2(4) . . . . ?
O2 O1 O2 Dy2 161.2(4) 3_566 . . . ?
Dy2 O1 O2 Dy2 -71.6(17) 3_566 . . . ?
N1 O1 O2 Dy1 -121.7(17) . . . . ?
O2 O1 O2 Dy1 -121.7(17) 3_566 . . . ?
Dy2 O1 O2 Dy1 5(3) 3_566 . . . ?
Dy2 O1 O2 Dy1 77.1(15) . . . . ?
O2 O1 N1 O2 180.000(1) 3_566 . . 11 ?
O2 O1 N1 O2 -0.002(0) . . . 11 ?
Dy2 O1 N1 O2 -155.3(5) 3_566 . . 11 ?
Dy2 O1 N1 O2 24.7(5) . . . 11 ?
O2 O1 N1 O2 179.998(1) . . . 3_566 ?
Dy2 O1 N1 O2 24.7(5) 3_566 . . 3_566 ?
Dy2 O1 N1 O2 -155.3(5) . . . 3_566 ?
O2 O1 N1 O2 0.000(0) 3_566 . . 9_566 ?
O2 O1 N1 O2 179.998(1) . . . 9_566 ?
Dy2 O1 N1 O2 24.7(5) 3_566 . . 9_566 ?
Dy2 O1 N1 O2 -155.3(5) . . . 9_566 ?
O2 O1 N1 O2 180.002(1) 3_566 . . . ?
Dy2 O1 N1 O2 -155.3(5) 3_566 . . . ?
Dy2 O1 N1 O2 24.7(5) . . . . ?
O2 O2 N1 O1 0.002(1) 11 . . 9_566 ?
O1 O2 N1 O1 180.000(0) . . . 9_566 ?
Dy2 O2 N1 O1 154.9(5) . . . 9_566 ?
Dy1 O2 N1 O1 -30.8(8) . . . 9_566 ?
O2 O2 N1 O1 180.002(1) 11 . . . ?
Dy2 O2 N1 O1 -25.1(5) . . . . ?
Dy1 O2 N1 O1 149.2(8) . . . . ?
O1 O2 N1 O2 179.998(1) . . . 11 ?
Dy2 O2 N1 O2 154.9(5) . . . 11 ?
Dy1 O2 N1 O2 -30.8(8) . . . 11 ?
O2 O2 N1 O2 180.0 11 . . 3_566 ?
O1 O2 N1 O2 -0.002(1) . . . 3_566 ?
Dy2 O2 N1 O2 -25.1(4) . . . 3_566 ?
Dy1 O2 N1 O2 149.2(8) . . . 3_566 ?
Dy1 O4 N2 O5 180.000(3) . . . . ?
Dy1 O4 N2 O3 0.000(2) . . . . ?
Dy1 O3 N2 O5 180.000(3) . . . . ?
Dy1 O3 N2 O4 0.000(2) . . . . ?
Dy2 O7 N3 O8 -178.5(15) . . . . ?
Dy2 O7 N3 O6 -9.2(14) . . . . ?
Dy2 O6 N3 O7 9.0(14) . . . . ?
Dy2 O6 N3 O8 177.2(18) . . . . ?
Dy2 O9 C1 C2 157.2(6) 11 . . . ?
Zn1 O9 C1 C2 51.1(9) 11 . . . ?
Dy1 O9 C1 C2 -58.8(9) . . . . ?
Dy2 O9 C1 C10 -20.1(8) 11 . . . ?
Zn1 O9 C1 C10 -126.2(5) 11 . . . ?
Dy1 O9 C1 C10 123.9(6) . . . . ?
O9 C1 C2 C3 -177.4(7) . . . . ?
C10 C1 C2 C3 -0.2(11) . . . . ?
C1 C2 C3 C8 -1.3(11) . . . . ?
C1 C2 C3 C4 178.2(7) . . . . ?
C8 C3 C4 C5 -2.1(12) . . . . ?
C2 C3 C4 C5 178.3(8) . . . . ?
C3 C4 C5 C6 0.9(13) . . . . ?
C4 C5 C6 C7 -0.3(15) . . . . ?
C5 C6 C7 C8 1.0(15) . . . . ?
C2 C3 C8 C9 2.1(11) . . . . ?
C4 C3 C8 C9 -177.5(7) . . . . ?
C2 C3 C8 C7 -177.6(8) . . . . ?
C4 C3 C8 C7 2.8(12) . . . . ?
C6 C7 C8 C3 -2.3(14) . . . . ?
C6 C7 C8 C9 178.1(9) . . . . ?
C3 C8 C9 C10 -1.3(13) . . . . ?
C7 C8 C9 C10 178.3(8) . . . . ?
Dy2 O10 C10 C9 50.7(11) 9_566 . . . ?
Dy2 O10 C10 C9 -158.3(7) 11 . . . ?
Dy2 O10 C10 C1 -129.5(6) 9_566 . . . ?
Dy2 O10 C10 C1 21.6(8) 11 . . . ?
C8 C9 C10 O10 179.7(8) . . . . ?
C8 C9 C10 C1 -0.2(12) . . . . ?
C2 C1 C10 O10 -178.9(7) . . . . ?
O9 C1 C10 O10 -1.5(10) . . . . ?
C2 C1 C10 C9 1.0(11) . . . . ?
O9 C1 C10 C9 178.4(7) . . . . ?
Zn1 O11 C11 C12 39.1(12) . . . . ?
Dy1 O11 C11 C12 -177.6(7) . . . . ?
Zn1 O11 C11 C11 -140.6(4) . . . 11 ?
Dy1 O11 C11 C11 2.7(6) . . . 11 ?
O11 C11 C12 C13 -177.4(8) . . . . ?
C11 C11 C12 C13 2.3(12) 11 . . . ?
C11 C12 C13 C13 -2.3(12) . . . 11 ?
C11 C12 C13 C14 178.3(10) . . . . ?
C13 C13 C14 C15 0.9(16) 11 . . . ?
C12 C13 C14 C15 -179.7(13) . . . . ?
C13 C14 C15 C15 -0.9(17) . . . 11 ?
Zn1 O12 C16 C17 39.8(12) . . . . ?
Dy2 O12 C16 C17 -173.9(7) . . . . ?
Zn1 O12 C16 C25 -136.3(7) . . . . ?
Dy2 O12 C16 C25 10.0(10) . . . . ?
O12 C16 C17 C18 -179.4(9) . . . . ?
C25 C16 C17 C18 -3.4(15) . . . . ?
C16 C17 C18 C23 3.2(17) . . . . ?
C16 C17 C18 C19 -178.3(11) . . . . ?
C23 C18 C19 C20 -1(2) . . . . ?
C17 C18 C19 C20 -179.6(13) . . . . ?
C18 C19 C20 C21 2(3) . . . . ?
C19 C20 C21 C22 -3(3) . . . . ?
C20 C21 C22 C23 3(3) . . . . ?
C17 C18 C23 C24 -1.2(19) . . . . ?
C19 C18 C23 C24 -179.7(13) . . . . ?
C17 C18 C23 C22 179.5(13) . . . . ?
C19 C18 C23 C22 1(2) . . . . ?
C21 C22 C23 C18 -2(3) . . . . ?
C21 C22 C23 C24 178.8(17) . . . . ?
C18 C23 C24 C25 -1(2) . . . . ?
C22 C23 C24 C25 178.7(14) . . . . ?
C23 C24 C25 O13 -178.3(12) . . . . ?
C23 C24 C25 C16 0(2) . . . . ?
Zn3 O13 C25 C24 -27.2(16) . . . . ?
Dy2 O13 C25 C24 173.7(10) . . . . ?
Zn3 O13 C25 C16 153.9(6) . . . . ?
Dy2 O13 C25 C16 -5.2(11) . . . . ?
O12 C16 C25 C24 177.9(10) . . . . ?
C17 C16 C25 C24 1.6(16) . . . . ?
O12 C16 C25 O13 -3.1(12) . . . . ?
C17 C16 C25 O13 -179.4(9) . . . . ?
Dy1 O15 C26 C27 -160.4(6) . . . . ?
Dy2 O15 C26 C27 56.1(9) . . . . ?
Zn1 O15 C26 C27 -56.6(8) . . . . ?
Dy1 O15 C26 C26 18.7(4) . . . 11 ?
Dy2 O15 C26 C26 -124.9(3) . . . 11 ?
Zn1 O15 C26 C26 122.5(2) . . . 11 ?
O15 C26 C27 C28 178.8(7) . . . . ?
C26 C26 C27 C28 -0.2(9) 11 . . . ?
C26 C27 C28 C28 0.2(9) . . . 11 ?
C26 C27 C28 C29 -178.8(8) . . . . ?
C28 C28 C29 C30 -2.2(11) 11 . . . ?
C27 C28 C29 C30 176.9(8) . . . . ?
C28 C29 C30 C30 2.2(11) . . . 11 ?

_refine_diff_density_max         2.147
_refine_diff_density_min         -1.429
_refine_diff_density_rms         0.139





#=============================================================================#
#    Luis Cunha-Silva @ LAQV / REQUIMTE & DQB FCUP  *  23/11/2015  *   END    #
#=============================================================================#

####################################################################### 
# 
# 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_Ni6Dy6sq
_database_code_depnum_ccdc_archive 'CCDC 1436373'
_audit_update_record             
;
2015-11-23 deposited with the CCDC.
2015-11-25 downloaded from the CCDC.
;

# ========================================================================= #

_audit_creation_method           'SHELXL-2014/7 and enCIFer'
_shelx_SHELXL_version_number     2014/7
_audit_creation_date             '23 November 2015'

# ========================================================================= #


_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C128 H104 Dy6 N14 Ni6 O52'
_chemical_formula_sum            'C128 H104 Dy6 N14 Ni6 O52'
_chemical_formula_weight         3997.51

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'
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      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'

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

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

_cell_length_a                   35.887(3)
_cell_length_b                   22.5851(17)
_cell_length_c                   23.2338(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18831(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      26.13

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_F_000             7800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.002
_shelx_estimated_absorpt_T_min   0.585
_shelx_estimated_absorpt_T_max   0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_process_details   
; 
'SADABS V2012/1 (Bruker AXS Inc.)' 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52137
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_av_R_equivalents  0.0985
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.647
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996


_reflns_number_total             8453
_reflns_number_gt                6502
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0677P)²+681.9113P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8453
_refine_ls_number_parameters     470
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0731
_refine_ls_wR_factor_ref         0.2004
_refine_ls_wR_factor_gt          0.1852
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.084
_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
Dy1 Dy 0.08363(2) 0.05970(2) 0.06028(2) 0.03153(18) Uani 1 1 d . . . . .
Dy2 Dy 0.0000 0.15718(3) 0.01381(3) 0.0305(2) Uani 1 2 d S T P . .
Ni1 Ni 0.16301(6) 0.0000 0.0000 0.0468(6) Uani 1 2 d S T P . .
Ni2 Ni 0.08023(4) 0.20916(7) 0.07082(7) 0.0409(4) Uani 1 1 d . . . . .
O1 O 0.1007(2) 0.0404(4) -0.0376(3) 0.044(2) Uani 1 1 d . . . . .
O2 O 0.1486(2) 0.0553(4) 0.0580(4) 0.054(2) Uani 1 1 d . . . . .
O3 O 0.1130(2) 0.1448(4) 0.0944(4) 0.048(2) Uani 1 1 d . . . . .
O4 O 0.0371(2) 0.1295(4) 0.0939(3) 0.0348(18) Uani 1 1 d . . . . .
O5 O 0.0160(3) 0.0445(6) 0.0162(5) 0.023(3) Uiso 0.5 1 d . . P . .
O6 O 0.0340(5) 0.0000 0.0000 0.031(5) Uani 0.5 2 d S T P . .
O7 O 0.0355(3) 0.2404(4) 0.0334(4) 0.053(2) Uani 1 1 d . . . . .
O8 O 0.0000 0.2055(6) -0.0813(6) 0.049(3) Uani 1 2 d S T P . .
O9 O 0.0000 0.1093(6) -0.0809(5) 0.054(3) Uani 1 2 d S T P . .
O10 O 0.0000 0.1567(8) -0.1628(6) 0.079(5) Uani 1 2 d S T P . .
O11 O 0.1228(4) 0.2621(7) 0.0285(6) 0.115(5) Uani 1 1 d . . . . .
O12 O 0.2029(4) 0.0569(7) -0.0517(8) 0.135(7) Uani 1 1 d . . . . .
O13 O 0.1009(3) 0.0366(5) 0.1605(4) 0.068(3) Uani 1 1 d D U . . .
O14 O 0.0418(3) -0.0008(4) 0.1214(4) 0.059(3) Uani 1 1 d D U . . .
O15 O 0.0657(7) -0.0245(10) 0.2191(11) 0.156(10) Uani 0.75 1 d D . P . .
O16 O 0.0656(2) 0.1359(4) -0.0029(3) 0.0395(19) Uani 1 1 d . . . . .
N1 N 0.0000 0.0000 0.0000 0.012(3) Uiso 1 4 d S . P . .
N2 N 0.0000 0.1572(6) -0.1111(6) 0.040(3) Uani 1 2 d S T P . .
N4 N 0.0753(3) 0.2587(5) 0.1473(5) 0.053(3) Uani 1 1 d . . . . .
N5 N 0.0687(5) 0.0028(11) 0.1654(8) 0.122(9) Uani 0.75 1 d D U P . .
C1 C 0.1699(3) 0.0971(6) 0.0827(6) 0.047(3) Uani 1 1 d . . . . .
C2 C 0.1500(3) 0.1480(6) 0.1031(5) 0.044(3) Uani 1 1 d . . . . .
C3 C 0.0202(4) 0.2931(6) 0.0408(7) 0.056(4) Uani 1 1 d . . . . .
C4 C 0.0378(6) 0.3459(8) 0.0495(8) 0.089(6) Uani 1 1 d . . . . .
H4 H 0.0643 0.3470 0.0500 0.107 Uiso 1 1 calc R U . . .
C5 C 0.0171(8) 0.4001(8) 0.0582(12) 0.144(14) Uani 1 1 d . . . . .
C6 C 0.0373(12) 0.4525(10) 0.0706(15) 0.191(16) Uani 1 1 d . . . . .
H6 H 0.0636 0.4510 0.0760 0.229 Uiso 1 1 calc R U . . .
C7 C 0.0185(9) 0.5061(11) 0.075(2) 0.26(3) Uani 1 1 d . . . . .
H7 H 0.0319 0.5422 0.0777 0.310 Uiso 1 1 calc R U . . .
C8 C 0.0853(3) 0.1391(5) -0.0526(5) 0.039(3) Uani 1 1 d . . . . .
C9 C 0.0882(4) 0.1904(6) -0.0850(6) 0.048(3) Uani 1 1 d . . . . .
H9 H 0.0754 0.2248 -0.0719 0.058 Uiso 1 1 calc R U . . .
C10 C 0.1086(3) 0.1941(5) -0.1351(5) 0.037(3) Uani 1 1 d . . . . .
C11 C 0.1273(3) 0.1406(6) -0.1542(6) 0.043(3) Uani 1 1 d . . . . .
C12 C 0.1483(4) 0.1433(8) -0.2059(6) 0.065(4) Uani 1 1 d . . . . .
H12 H 0.1607 0.1088 -0.2195 0.078 Uiso 1 1 calc R U . . .
C13 C 0.1510(4) 0.1953(8) -0.2365(6) 0.065(4) Uani 1 1 d . . . . .
H13 H 0.1647 0.1959 -0.2714 0.078 Uiso 1 1 calc R U . . .
C14 C 0.1340(4) 0.2470(8) -0.2174(6) 0.061(4) Uani 1 1 d . . . . .
H14 H 0.1369 0.2826 -0.2386 0.074 Uiso 1 1 calc R U . . .
C15 C 0.1132(4) 0.2465(7) -0.1685(6) 0.051(3) Uani 1 1 d . . . . .
H15 H 0.1014 0.2820 -0.1562 0.062 Uiso 1 1 calc R U . . .
C16 C 0.0199(3) 0.1313(5) 0.1462(5) 0.033(3) Uani 1 1 d . . . . .
C17 C 0.0391(3) 0.1350(6) 0.1975(5) 0.042(3) Uani 1 1 d . . . . .
H17 H 0.0656 0.1345 0.1973 0.050 Uiso 1 1 calc R U . . .
C18 C 0.0199(4) 0.1396(5) 0.2503(5) 0.043(3) Uani 1 1 d . . . . .
C19 C 0.0384(5) 0.1461(7) 0.3036(6) 0.064(4) Uani 1 1 d . . . . .
H19 H 0.0649 0.1449 0.3042 0.077 Uiso 1 1 calc R U . . .
C20 C 0.0200(4) 0.1539(6) 0.3539(6) 0.067(4) Uani 1 1 d . . . . .
H20 H 0.0334 0.1593 0.3888 0.080 Uiso 1 1 calc R U . . .
C21 C 0.0661(4) 0.2845(7) 0.1847(6) 0.054(4) Uani 1 1 d . . . . .
C22 C 0.0533(6) 0.3177(12) 0.2339(8) 0.137(11) Uani 1 1 d . . . . .
H22A H 0.0387 0.3518 0.2208 0.206 Uiso 1 1 calc R U . . .
H22B H 0.0748 0.3316 0.2561 0.206 Uiso 1 1 calc R U . . .
H22C H 0.0377 0.2924 0.2582 0.206 Uiso 1 1 calc R U . . .
C23 C 0.1689(3) 0.1936(7) 0.1289(6) 0.063(4) Uani 1 1 d . . . . .
H23 H 0.1559 0.2275 0.1423 0.075 Uiso 1 1 calc R U . . .
C24 C 0.2087(4) 0.1897(7) 0.1356(6) 0.062(4) Uani 1 1 d . . . . .
C25 C 0.2280(4) 0.1427(8) 0.1152(7) 0.062(4) Uani 1 1 d . . . . .
C26 C 0.2078(4) 0.0945(7) 0.0885(8) 0.065(4) Uani 1 1 d . . . . .
H26 H 0.2210 0.0608 0.0749 0.078 Uiso 1 1 calc R U . . .
C27 C 0.2669(4) 0.1374(8) 0.1206(9) 0.080(5) Uani 1 1 d . . . . .
H27 H 0.2799 0.1040 0.1059 0.096 Uiso 1 1 calc R U . . .
C28 C 0.2859(4) 0.1835(10) 0.1486(9) 0.092(6) Uani 1 1 d . . . . .
H28 H 0.3121 0.1809 0.1540 0.110 Uiso 1 1 calc R U . . .
C29 C 0.2671(5) 0.2317(9) 0.1682(8) 0.084(6) Uani 1 1 d . . . . .
H29 H 0.2806 0.2628 0.1863 0.101 Uiso 1 1 calc R U . . .
C30 C 0.2291(5) 0.2363(10) 0.1625(7) 0.094(7) Uani 1 1 d . . . . .
H30 H 0.2164 0.2704 0.1764 0.113 Uiso 1 1 calc R U . . .
C31 C 0.1040(4) 0.0872(6) -0.0722(5) 0.042(3) Uani 1 1 d . . . . .
C32 C 0.1244(3) 0.0890(6) -0.1208(5) 0.046(3) Uani 1 1 d . . . . .
H32 H 0.1371 0.0543 -0.1329 0.055 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O3 2.332(8) . ?
Dy1 O2 2.333(8) . ?
Dy1 O16 2.353(8) . ?
Dy1 O1 2.396(8) . ?
Dy1 O1 2.401(8) 3 ?
Dy1 O4 2.426(7) . ?
Dy1 O13 2.466(10) . ?
Dy1 O14 2.476(9) . ?
Dy1 O6 2.637(11) . ?
Dy1 O5 2.658(12) . ?
Dy1 N5 2.811(19) . ?
Dy1 Ni2 3.3865(17) . ?
Dy2 O7 2.315(8) 11 ?
Dy2 O7 2.315(8) . ?
Dy2 O4 2.371(7) 11 ?
Dy2 O4 2.371(7) . ?
Dy2 O16 2.433(8) . ?
Dy2 O16 2.433(8) 11 ?
Dy2 O9 2.452(12) . ?
Dy2 O8 2.465(12) . ?
Dy2 O5 2.610(13) . ?
Dy2 O5 2.610(13) 11 ?
Dy2 N2 2.903(15) . ?
Dy2 Ni2 3.3797(15) 11 ?
Ni1 O2 1.909(9) 3 ?
Ni1 O2 1.909(9) . ?
Ni1 O12 2.27(2) 3 ?
Ni1 O12 2.27(2) . ?
Ni1 Dy1 3.4487(18) 3 ?
Ni2 O3 1.947(10) . ?
Ni2 O7 1.958(10) . ?
Ni2 N4 2.107(12) . ?
Ni2 O11 2.175(15) . ?
O1 C31 1.333(14) . ?
O1 Dy1 2.401(8) 3 ?
O2 C1 1.344(15) . ?
O3 C2 1.344(14) . ?
O4 C16 1.363(13) . ?
O5 O5 1.15(2) 11 ?
O5 N1 1.216(13) . ?
O5 O6 1.252(15) . ?
O6 N1 1.220(17) . ?
O6 O5 1.252(15) 3 ?
O6 Dy1 2.637(11) 3 ?
O7 C3 1.321(16) . ?
O8 N2 1.292(18) . ?
O9 N2 1.291(18) . ?
O10 N2 1.201(19) . ?
O13 N5 1.391(14) . ?
O14 N5 1.407(14) . ?
O15 N5 1.395(15) . ?
O16 C8 1.357(14) . ?
N1 O5 1.216(13) 9 ?
N1 O5 1.216(13) 11 ?
N1 O5 1.216(13) 3 ?
N1 O6 1.219(17) 9 ?
N4 C21 1.097(16) . ?
C1 C26 1.368(17) . ?
C1 C2 1.435(18) . ?
C2 C23 1.374(17) . ?
C3 C4 1.36(2) . ?
C3 C3 1.45(3) 11 ?
C4 C5 1.45(3) . ?
C4 H4 0.9500 . ?
C5 C5 1.23(6) 11 ?
C5 C6 1.42(3) . ?
C6 C7 1.39(4) . ?
C6 H6 0.9500 . ?
C7 C7 1.33(6) 11 ?
C7 H7 0.9500 . ?
C8 C9 1.386(17) . ?
C8 C31 1.424(18) . ?
C9 C10 1.378(17) . ?
C9 H9 0.9500 . ?
C10 C15 1.424(17) . ?
C10 C11 1.453(18) . ?
C11 C32 1.403(17) . ?
C11 C12 1.420(18) . ?
C12 C13 1.38(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.39(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.36(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.379(15) . ?
C16 C16 1.43(2) 11 ?
C17 C18 1.411(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.413(18) . ?
C18 C18 1.43(3) 11 ?
C19 C20 1.36(2) . ?
C19 H19 0.9500 . ?
C20 C20 1.43(3) 11 ?
C20 H20 0.9500 . ?
C21 C22 1.44(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.439(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.35(2) . ?
C24 C30 1.425(19) . ?
C25 C27 1.406(19) . ?
C25 C26 1.45(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.40(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.36(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.38(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.346(16) . ?
C32 H32 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Dy1 O2 65.9(3) . . ?
O3 Dy1 O16 74.5(3) . . ?
O2 Dy1 O16 107.0(3) . . ?
O3 Dy1 O1 111.0(3) . . ?
O2 Dy1 O1 73.5(3) . . ?
O16 Dy1 O1 67.1(3) . . ?
O3 Dy1 O1 137.4(3) . 3 ?
O2 Dy1 O1 72.6(3) . 3 ?
O16 Dy1 O1 128.5(3) . 3 ?
O1 Dy1 O1 63.6(3) . 3 ?
O3 Dy1 O4 70.5(3) . . ?
O2 Dy1 O4 136.3(3) . . ?
O16 Dy1 O4 62.4(3) . . ?
O1 Dy1 O4 126.9(3) . . ?
O1 Dy1 O4 149.1(3) 3 . ?
O3 Dy1 O13 74.9(4) . . ?
O2 Dy1 O13 76.2(4) . . ?
O16 Dy1 O13 144.4(3) . . ?
O1 Dy1 O13 142.5(3) . . ?
O1 Dy1 O13 86.8(3) 3 . ?
O4 Dy1 O13 90.4(3) . . ?
O3 Dy1 O14 122.2(3) . . ?
O2 Dy1 O14 126.5(3) . . ?
O16 Dy1 O14 126.5(3) . . ?
O1 Dy1 O14 126.8(3) . . ?
O1 Dy1 O14 76.2(3) 3 . ?
O4 Dy1 O14 75.9(3) . . ?
O13 Dy1 O14 59.6(4) . . ?
O3 Dy1 O6 155.2(3) . . ?
O2 Dy1 O6 129.9(3) . . ?
O16 Dy1 O6 81.8(2) . . ?
O1 Dy1 O6 64.9(3) . . ?
O1 Dy1 O6 64.8(3) 3 . ?
O4 Dy1 O6 92.2(3) . . ?
O13 Dy1 O6 124.3(3) . . ?
O14 Dy1 O6 67.2(3) . . ?
O3 Dy1 O5 130.6(4) . . ?
O2 Dy1 O5 153.9(4) . . ?
O16 Dy1 O5 66.6(3) . . ?
O1 Dy1 O5 81.0(3) . . ?
O1 Dy1 O5 91.5(3) 3 . ?
O4 Dy1 O5 65.1(3) . . ?
O13 Dy1 O5 124.5(4) . . ?
O14 Dy1 O5 66.2(4) . . ?
O6 Dy1 O5 27.4(4) . . ?
O3 Dy1 N5 99.6(5) . . ?
O2 Dy1 N5 101.0(5) . . ?
O16 Dy1 N5 145.4(6) . . ?
O1 Dy1 N5 142.2(6) . . ?
O1 Dy1 N5 79.0(6) 3 . ?
O4 Dy1 N5 83.4(6) . . ?
O13 Dy1 N5 29.7(3) . . ?
O14 Dy1 N5 30.0(3) . . ?
O6 Dy1 N5 95.6(3) . . ?
O5 Dy1 N5 95.8(4) . . ?
O3 Dy1 Ni2 33.9(2) . . ?
O2 Dy1 Ni2 94.6(2) . . ?
O16 Dy1 Ni2 46.0(2) . . ?
O1 Dy1 Ni2 105.0(2) . . ?
O1 Dy1 Ni2 164.5(2) 3 . ?
O4 Dy1 Ni2 45.95(18) . . ?
O13 Dy1 Ni2 98.7(3) . . ?
O14 Dy1 Ni2 119.1(2) . . ?
O6 Dy1 Ni2 121.59(17) . . ?
O5 Dy1 Ni2 97.1(3) . . ?
N5 Dy1 Ni2 112.7(5) . . ?
O7 Dy2 O7 66.7(4) 11 . ?
O7 Dy2 O4 75.6(3) 11 11 ?
O7 Dy2 O4 111.6(3) . 11 ?
O7 Dy2 O4 111.6(3) 11 . ?
O7 Dy2 O4 75.6(3) . . ?
O4 Dy2 O4 68.2(3) 11 . ?
O7 Dy2 O16 136.3(3) 11 . ?
O7 Dy2 O16 70.1(3) . . ?
O4 Dy2 O16 128.0(3) 11 . ?
O4 Dy2 O16 62.0(3) . . ?
O7 Dy2 O16 70.1(3) 11 11 ?
O7 Dy2 O16 136.3(3) . 11 ?
O4 Dy2 O16 62.0(3) 11 11 ?
O4 Dy2 O16 128.0(3) . 11 ?
O16 Dy2 O16 150.6(4) . 11 ?
O7 Dy2 O9 122.3(3) 11 . ?
O7 Dy2 O9 122.3(3) . . ?
O4 Dy2 O9 126.0(3) 11 . ?
O4 Dy2 O9 126.0(3) . . ?
O16 Dy2 O9 76.71(19) . . ?
O16 Dy2 O9 76.71(19) 11 . ?
O7 Dy2 O8 79.4(4) 11 . ?
O7 Dy2 O8 79.4(4) . . ?
O4 Dy2 O8 145.13(19) 11 . ?
O4 Dy2 O8 145.13(19) . . ?
O16 Dy2 O8 86.8(2) . . ?
O16 Dy2 O8 86.8(2) 11 . ?
O9 Dy2 O8 52.5(4) . . ?
O7 Dy2 O5 155.3(4) 11 . ?
O7 Dy2 O5 131.8(4) . . ?
O4 Dy2 O5 81.3(3) 11 . ?
O4 Dy2 O5 66.6(3) . . ?
O16 Dy2 O5 66.3(3) . . ?
O16 Dy2 O5 91.3(3) 11 . ?
O9 Dy2 O5 65.7(4) . . ?
O8 Dy2 O5 116.8(4) . . ?
O7 Dy2 O5 131.8(4) 11 11 ?
O7 Dy2 O5 155.3(4) . 11 ?
O4 Dy2 O5 66.6(3) 11 11 ?
O4 Dy2 O5 81.3(3) . 11 ?
O16 Dy2 O5 91.3(3) . 11 ?
O16 Dy2 O5 66.3(3) 11 11 ?
O9 Dy2 O5 65.7(4) . 11 ?
O8 Dy2 O5 116.8(4) . 11 ?
O5 Dy2 O5 25.4(5) . 11 ?
O7 Dy2 N2 101.3(3) 11 . ?
O7 Dy2 N2 101.3(3) . . ?
O4 Dy2 N2 141.7(2) 11 . ?
O4 Dy2 N2 141.7(2) . . ?
O16 Dy2 N2 80.84(19) . . ?
O16 Dy2 N2 80.84(19) 11 . ?
O9 Dy2 N2 26.2(4) . . ?
O8 Dy2 N2 26.3(4) . . ?
O5 Dy2 N2 91.2(4) . . ?
O5 Dy2 N2 91.2(4) 11 . ?
O7 Dy2 Ni2 34.2(2) 11 11 ?
O7 Dy2 Ni2 96.3(2) . 11 ?
O4 Dy2 Ni2 46.09(19) 11 11 ?
O4 Dy2 Ni2 105.19(18) . 11 ?
O16 Dy2 Ni2 162.75(19) . 11 ?
O16 Dy2 Ni2 46.11(19) 11 11 ?
O9 Dy2 Ni2 120.33(6) . 11 ?
O8 Dy2 Ni2 101.40(16) . 11 ?
O5 Dy2 Ni2 121.2(3) . 11 ?
O5 Dy2 Ni2 98.3(3) 11 11 ?
N2 Dy2 Ni2 113.07(11) . 11 ?
O2 Ni1 O2 148.5(5) 3 . ?
O2 Ni1 O12 100.0(5) 3 3 ?
O2 Ni1 O12 99.7(5) . 3 ?
O2 Ni1 O12 99.7(5) 3 . ?
O2 Ni1 O12 100.0(5) . . ?
O12 Ni1 O12 101.8(7) 3 . ?
O2 Ni1 Dy1 40.0(2) 3 3 ?
O2 Ni1 Dy1 108.6(3) . 3 ?
O12 Ni1 Dy1 121.0(3) 3 3 ?
O12 Ni1 Dy1 121.8(4) . 3 ?
O2 Ni1 Dy1 108.6(3) 3 . ?
O2 Ni1 Dy1 40.0(2) . . ?
O12 Ni1 Dy1 121.8(4) 3 . ?
O12 Ni1 Dy1 121.0(3) . . ?
Dy1 Ni1 Dy1 68.62(4) 3 . ?
O3 Ni2 O7 152.7(3) . . ?
O3 Ni2 N4 102.1(4) . . ?
O7 Ni2 N4 96.6(4) . . ?
O3 Ni2 O11 96.5(5) . . ?
O7 Ni2 O11 100.2(5) . . ?
N4 Ni2 O11 98.6(5) . . ?
O3 Ni2 Dy2 111.4(2) . . ?
O7 Ni2 Dy2 41.6(2) . . ?
N4 Ni2 Dy2 116.3(3) . . ?
O11 Ni2 Dy2 127.8(4) . . ?
O3 Ni2 Dy1 41.8(2) . . ?
O7 Ni2 Dy1 110.9(2) . . ?
N4 Ni2 Dy1 126.4(3) . . ?
O11 Ni2 Dy1 119.3(4) . . ?
Dy2 Ni2 Dy1 69.89(3) . . ?
C31 O1 Dy1 116.8(7) . . ?
C31 O1 Dy1 129.5(7) . 3 ?
Dy1 O1 Dy1 108.3(3) . 3 ?
C1 O2 Ni1 127.3(8) . . ?
C1 O2 Dy1 122.0(8) . . ?
Ni1 O2 Dy1 108.4(4) . . ?
C2 O3 Ni2 126.7(8) . . ?
C2 O3 Dy1 122.7(8) . . ?
Ni2 O3 Dy1 104.3(3) . . ?
C16 O4 Dy2 116.0(6) . . ?
C16 O4 Dy1 128.2(7) . . ?
Dy2 O4 Dy1 107.8(3) . . ?
O5 O5 N1 61.9(6) 11 . ?
O5 O5 O6 121.1(9) 11 . ?
N1 O5 O6 59.2(9) . . ?
O5 O5 Dy2 77.3(3) 11 . ?
N1 O5 Dy2 134.1(8) . . ?
O6 O5 Dy2 152.8(9) . . ?
O5 O5 Dy1 156.0(3) 11 . ?
N1 O5 Dy1 131.0(8) . . ?
O6 O5 Dy1 75.4(8) . . ?
Dy2 O5 Dy1 94.7(4) . . ?
N1 O6 O5 58.9(9) . 3 ?
N1 O6 O5 58.9(9) . . ?
O5 O6 O5 117.8(17) 3 . ?
N1 O6 Dy1 132.5(3) . . ?
O5 O6 Dy1 156.7(8) 3 . ?
O5 O6 Dy1 77.3(7) . . ?
N1 O6 Dy1 132.5(3) . 3 ?
O5 O6 Dy1 77.3(7) 3 3 ?
O5 O6 Dy1 156.7(8) . 3 ?
Dy1 O6 Dy1 95.0(5) . 3 ?
C3 O7 Ni2 127.3(8) . . ?
C3 O7 Dy2 122.0(8) . . ?
Ni2 O7 Dy2 104.2(4) . . ?
N2 O8 Dy2 96.1(9) . . ?
N2 O9 Dy2 96.8(10) . . ?
N5 O13 Dy1 89.1(9) . . ?
N5 O14 Dy1 88.3(9) . . ?
C8 O16 Dy1 115.2(7) . . ?
C8 O16 Dy2 129.1(7) . . ?
Dy1 O16 Dy2 108.1(3) . . ?
O5 N1 O5 123.8(12) 9 11 ?
O5 N1 O5 56.2(12) 9 3 ?
O5 N1 O5 180.0(17) 11 3 ?
O5 N1 O5 180.0(11) 9 . ?
O5 N1 O5 56.2(12) 11 . ?
O5 N1 O5 123.8(12) 3 . ?
O5 N1 O6 61.9(6) 9 9 ?
O5 N1 O6 61.9(6) 11 9 ?
O5 N1 O6 118.1(6) 3 9 ?
O5 N1 O6 118.1(6) . 9 ?
O5 N1 O6 118.1(6) 9 . ?
O5 N1 O6 118.1(6) 11 . ?
O5 N1 O6 61.9(6) 3 . ?
O5 N1 O6 61.9(6) . . ?
O6 N1 O6 180.0 9 . ?
O10 N2 O9 122.4(16) . . ?
O10 N2 O8 123.0(16) . . ?
O9 N2 O8 114.6(14) . . ?
O10 N2 Dy2 179.4(13) . . ?
O9 N2 Dy2 57.0(8) . . ?
O8 N2 Dy2 57.6(8) . . ?
C21 N4 Ni2 167.1(11) . . ?
O13 N5 O15 112.2(15) . . ?
O13 N5 O14 122.8(15) . . ?
O15 N5 O14 125.0(18) . . ?
O13 N5 Dy1 61.3(8) . . ?
O15 N5 Dy1 173.1(15) . . ?
O14 N5 Dy1 61.7(8) . . ?
O2 C1 C26 125.4(13) . . ?
O2 C1 C2 114.8(10) . . ?
C26 C1 C2 119.9(12) . . ?
O3 C2 C23 126.5(12) . . ?
O3 C2 C1 113.7(10) . . ?
C23 C2 C1 119.8(11) . . ?
O7 C3 C4 128.0(16) . . ?
O7 C3 C3 114.4(7) . 11 ?
C4 C3 C3 117.6(12) . 11 ?
C3 C4 C5 122(2) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C5 C5 C6 121(2) 11 . ?
C5 C5 C4 120.9(13) 11 . ?
C6 C5 C4 118(3) . . ?
C7 C6 C5 120(4) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C7 C7 C6 119(2) 11 . ?
C7 C7 H7 120.4 11 . ?
C6 C7 H7 120.4 . . ?
O16 C8 C9 123.0(11) . . ?
O16 C8 C31 118.3(10) . . ?
C9 C8 C31 118.7(11) . . ?
C10 C9 C8 123.2(12) . . ?
C10 C9 H9 118.4 . . ?
C8 C9 H9 118.4 . . ?
C9 C10 C15 124.9(12) . . ?
C9 C10 C11 117.0(11) . . ?
C15 C10 C11 118.1(11) . . ?
C32 C11 C12 122.9(13) . . ?
C32 C11 C10 119.2(11) . . ?
C12 C11 C10 117.9(12) . . ?
C13 C12 C11 120.6(15) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 121.5(13) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C15 C14 C13 120.1(14) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C10 121.7(15) . . ?
C14 C15 H15 119.2 . . ?
C10 C15 H15 119.2 . . ?
O4 C16 C17 123.2(10) . . ?
O4 C16 C16 116.8(5) . 11 ?
C17 C16 C16 119.9(7) . 11 ?
C16 C17 C18 120.8(11) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C19 122.7(12) . . ?
C17 C18 C18 119.2(7) . 11 ?
C19 C18 C18 118.0(9) . 11 ?
C20 C19 C18 122.7(15) . . ?
C20 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C19 C20 C20 119.3(9) . 11 ?
C19 C20 H20 120.4 . . ?
C20 C20 H20 120.4 11 . ?
N4 C21 C22 178.9(19) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 C23 C24 119.5(13) . . ?
C2 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C30 118.1(15) . . ?
C25 C24 C23 121.3(12) . . ?
C30 C24 C23 120.6(16) . . ?
C24 C25 C27 123.0(14) . . ?
C24 C25 C26 118.9(12) . . ?
C27 C25 C26 118.1(15) . . ?
C1 C26 C25 120.6(14) . . ?
C1 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C25 117.3(17) . . ?
C28 C27 H27 121.4 . . ?
C25 C27 H27 121.4 . . ?
C29 C28 C27 120.7(14) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 121.3(16) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C29 C30 C24 119.6(19) . . ?
C29 C30 H30 120.2 . . ?
C24 C30 H30 120.2 . . ?
O1 C31 C32 125.3(12) . . ?
O1 C31 C8 114.7(10) . . ?
C32 C31 C8 119.9(12) . . ?
C31 C32 C11 122.0(13) . . ?
C31 C32 H32 119.0 . . ?
C11 C32 H32 119.0 . . ?

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
O5 O5 O6 N1 0.001(2) 11 . . . ?
Dy2 O5 O6 N1 -128(2) . . . . ?
Dy1 O5 O6 N1 160.9(5) . . . . ?
O5 O5 O6 O5 0.002(3) 11 . . 3 ?
N1 O5 O6 O5 0.001(0) . . . 3 ?
Dy2 O5 O6 O5 -128(2) . . . 3 ?
Dy1 O5 O6 O5 161.0(5) . . . 3 ?
O5 O5 O6 Dy1 -160.9(5) 11 . . . ?
N1 O5 O6 Dy1 -160.9(5) . . . . ?
Dy2 O5 O6 Dy1 71(2) . . . . ?
O5 O5 O6 Dy1 126(2) 11 . . 3 ?
N1 O5 O6 Dy1 126(2) . . . 3 ?
Dy2 O5 O6 Dy1 -1(4) . . . 3 ?
Dy1 O5 O6 Dy1 -73(2) . . . 3 ?
O6 O5 N1 O5 179.999(0) . . . 11 ?
Dy2 O5 N1 O5 -30.2(13) . . . 11 ?
Dy1 O5 N1 O5 155.2(6) . . . 11 ?
O5 O5 N1 O5 180.0 11 . . 3 ?
O6 O5 N1 O5 -0.001(0) . . . 3 ?
Dy2 O5 N1 O5 149.8(13) . . . 3 ?
Dy1 O5 N1 O5 -24.8(6) . . . 3 ?
O5 O5 N1 O6 0.001(0) 11 . . 9 ?
O6 O5 N1 O6 180.0 . . . 9 ?
Dy2 O5 N1 O6 -30.2(13) . . . 9 ?
Dy1 O5 N1 O6 155.2(6) . . . 9 ?
O5 O5 N1 O6 180.001(0) 11 . . . ?
Dy2 O5 N1 O6 149.8(13) . . . . ?
Dy1 O5 N1 O6 -24.8(6) . . . . ?
O5 O6 N1 O5 0.0 3 . . 9 ?
O5 O6 N1 O5 179.999(0) . . . 9 ?
Dy1 O6 N1 O5 -154.4(7) . . . 9 ?
Dy1 O6 N1 O5 25.6(7) 3 . . 9 ?
O5 O6 N1 O5 180.0 3 . . 11 ?
O5 O6 N1 O5 0.0 . . . 11 ?
Dy1 O6 N1 O5 25.6(7) . . . 11 ?
Dy1 O6 N1 O5 -154.4(7) 3 . . 11 ?
O5 O6 N1 O5 179.999(0) . . . 3 ?
Dy1 O6 N1 O5 -154.4(7) . . . 3 ?
Dy1 O6 N1 O5 25.6(7) 3 . . 3 ?
O5 O6 N1 O5 180.001(0) 3 . . . ?
Dy1 O6 N1 O5 25.6(7) . . . . ?
Dy1 O6 N1 O5 -154.4(7) 3 . . . ?
Dy2 O9 N2 O10 180.000(0) . . . . ?
Dy2 O9 N2 O8 0.000(1) . . . . ?
Dy2 O8 N2 O10 180.000(0) . . . . ?
Dy2 O8 N2 O9 0.000(0) . . . . ?
Dy1 O13 N5 O15 178(2) . . . . ?
Dy1 O13 N5 O14 -5(2) . . . . ?
Dy1 O14 N5 O13 5(2) . . . . ?
Dy1 O14 N5 O15 -178(3) . . . . ?
Ni1 O2 C1 C26 -27(2) . . . . ?
Dy1 O2 C1 C26 172.6(12) . . . . ?
Ni1 O2 C1 C2 152.2(9) . . . . ?
Dy1 O2 C1 C2 -8.4(16) . . . . ?
Ni2 O3 C2 C23 40.1(18) . . . . ?
Dy1 O3 C2 C23 -172.2(11) . . . . ?
Ni2 O3 C2 C1 -140.5(10) . . . . ?
Dy1 O3 C2 C1 7.3(15) . . . . ?
O2 C1 C2 O3 0.7(17) . . . . ?
C26 C1 C2 O3 179.8(13) . . . . ?
O2 C1 C2 C23 -179.8(13) . . . . ?
C26 C1 C2 C23 -1(2) . . . . ?
Ni2 O7 C3 C4 37(2) . . . . ?
Dy2 O7 C3 C4 -176.3(14) . . . . ?
Ni2 O7 C3 C3 -141.8(6) . . . 11 ?
Dy2 O7 C3 C3 5.2(11) . . . 11 ?
O7 C3 C4 C5 -178.7(19) . . . . ?
C3 C3 C4 C5 0(2) 11 . . . ?
C3 C4 C5 C5 0(2) . . . 11 ?
C3 C4 C5 C6 176(2) . . . . ?
C5 C5 C6 C7 -9(4) 11 . . . ?
C4 C5 C6 C7 175(3) . . . . ?
C5 C6 C7 C7 9(4) . . . 11 ?
Dy1 O16 C8 C9 -157.0(10) . . . . ?
Dy2 O16 C8 C9 57.4(15) . . . . ?
Dy1 O16 C8 C31 23.0(13) . . . . ?
Dy2 O16 C8 C31 -122.6(10) . . . . ?
O16 C8 C9 C10 179.2(11) . . . . ?
C31 C8 C9 C10 -1(2) . . . . ?
C8 C9 C10 C15 -177.7(12) . . . . ?
C8 C9 C10 C11 0.8(18) . . . . ?
C9 C10 C11 C32 -1.1(16) . . . . ?
C15 C10 C11 C32 177.5(11) . . . . ?
C9 C10 C11 C12 179.8(12) . . . . ?
C15 C10 C11 C12 -1.6(16) . . . . ?
C32 C11 C12 C13 -178.7(13) . . . . ?
C10 C11 C12 C13 0(2) . . . . ?
C11 C12 C13 C14 1(2) . . . . ?
C12 C13 C14 C15 -2(2) . . . . ?
C13 C14 C15 C10 1(2) . . . . ?
C9 C10 C15 C14 179.5(12) . . . . ?
C11 C10 C15 C14 1.0(17) . . . . ?
Dy2 O4 C16 C17 -159.0(10) . . . . ?
Dy1 O4 C16 C17 56.3(14) . . . . ?
Dy2 O4 C16 C16 18.9(7) . . . 11 ?
Dy1 O4 C16 C16 -125.8(5) . . . 11 ?
O4 C16 C17 C18 177.0(11) . . . . ?
C16 C16 C17 C18 -0.8(15) 11 . . . ?
C16 C17 C18 C19 -177.2(13) . . . . ?
C16 C17 C18 C18 0.8(15) . . . 11 ?
C17 C18 C19 C20 176.1(14) . . . . ?
C18 C18 C19 C20 -1.9(19) 11 . . . ?
C18 C19 C20 C20 1.9(19) . . . 11 ?
O3 C2 C23 C24 179.1(13) . . . . ?
C1 C2 C23 C24 0(2) . . . . ?
C2 C23 C24 C25 2(2) . . . . ?
C2 C23 C24 C30 -179.8(15) . . . . ?
C30 C24 C25 C27 2(3) . . . . ?
C23 C24 C25 C27 179.7(17) . . . . ?
C30 C24 C25 C26 179.1(16) . . . . ?
C23 C24 C25 C26 -3(2) . . . . ?
O2 C1 C26 C25 179.0(14) . . . . ?
C2 C1 C26 C25 0(2) . . . . ?
C24 C25 C26 C1 2(2) . . . . ?
C27 C25 C26 C1 179.3(16) . . . . ?
C24 C25 C27 C28 0(3) . . . . ?
C26 C25 C27 C28 -177.5(17) . . . . ?
C25 C27 C28 C29 -2(3) . . . . ?
C27 C28 C29 C30 2(3) . . . . ?
C28 C29 C30 C24 0(3) . . . . ?
C25 C24 C30 C29 -2(3) . . . . ?
C23 C24 C30 C29 -179.8(17) . . . . ?
Dy1 O1 C31 C32 156.7(11) . . . . ?
Dy1 O1 C31 C32 -52.4(17) 3 . . . ?
Dy1 O1 C31 C8 -19.9(13) . . . . ?
Dy1 O1 C31 C8 131.0(10) 3 . . . ?
O16 C8 C31 O1 -2.0(16) . . . . ?
C9 C8 C31 O1 178.0(11) . . . . ?
O16 C8 C31 C32 -178.8(11) . . . . ?
C9 C8 C31 C32 1.2(19) . . . . ?
O1 C31 C32 C11 -178.1(12) . . . . ?
C8 C31 C32 C11 -2(2) . . . . ?
C12 C11 C32 C31 -179.3(13) . . . . ?
C10 C11 C32 C31 1.6(19) . . . . ?

_refine_diff_density_max         2.634
_refine_diff_density_min         -1.291
_refine_diff_density_rms         0.199





#=============================================================================#
#     Luis Cunha-Silva @ REQUIMTE-LAQV & DQB FCUP  *  23/11/2015  *   END     #
#=============================================================================#

