# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1471730'
# end Validation Reply Form 

_audit_update_record             
;
2016-04-01 deposited with the CCDC.
2016-05-09 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT410_shelx               
;
PROBLEM: Short Intra H...H Contact  H9A    ..  H10D    ..       1.45 Ang.  
RESPONSE: We collected the data at low temperature and tested different crystals
however this error is due to disordered methylene groups
;
# publcif _publ_body_element loop end


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H26 Co F12 Gd N3 O10'
_chemical_formula_sum            'C35 H26 Co F12 Gd N3 O10'
_chemical_formula_weight         1092.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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                   9.2965(10)
_cell_length_b                   15.3442(18)
_cell_length_c                   27.151(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.243(3)
_cell_angle_gamma                90
_cell_volume                     3872.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    204
_cell_measurement_theta_min      2.0467
_cell_measurement_theta_max      23.9239

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_F_000             2144
_exptl_transmission_factor_min   0.6394
_exptl_transmission_factor_max   0.7458
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.082
_exptl_absorpt_coefficient_mu    2.245
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            147573
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_av_R_equivalents  0.1205
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.301
_diffrn_reflns_theta_max         25.069
_diffrn_reflns_theta_full        25.069
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6860
_reflns_number_gt                5423
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_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)+(0.0288P)²+26.6199P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6860
_refine_ls_number_parameters     577
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1001
_refine_ls_wR_factor_gt          0.0922
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.443
_refine_ls_shift/su_max          0.010
_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 0.39946(3) 0.72453(2) 0.63212(2) 0.02228(10) Uani 1 1 d . . . . .
Co1 Co 0.46579(8) 0.76837(6) 0.50881(3) 0.02320(19) Uani 1 1 d . . . . .
O2 O 0.4958(4) 0.6720(3) 0.56002(14) 0.0249(9) Uani 1 1 d . . . . .
O9 O 0.2359(4) 0.7431(3) 0.50375(15) 0.0274(10) Uani 1 1 d . . . . .
O10 O 0.1909(4) 0.7266(3) 0.58405(15) 0.0304(10) Uani 1 1 d . . . . .
O5 O 0.6005(4) 0.8130(3) 0.66063(14) 0.0270(9) Uani 1 1 d . . . . .
O1 O 0.4253(4) 0.8405(3) 0.57055(14) 0.0253(9) Uani 1 1 d . . . . .
O3 O 0.3118(4) 0.8780(3) 0.65379(15) 0.0311(10) Uani 1 1 d . . . . .
O6 O 0.4573(4) 0.7003(3) 0.71970(16) 0.0343(11) Uani 1 1 d . . . . .
O8 O 0.3143(4) 0.5765(3) 0.64024(15) 0.0298(10) Uani 1 1 d . . . . .
O4 O 0.6226(4) 0.6108(3) 0.63758(15) 0.0321(10) Uani 1 1 d . . . . .
N3 N -0.2969(5) 0.7839(3) 0.51263(16) 0.0205(10) Uani 1 1 d . . . . .
O7 O 0.1932(4) 0.7254(3) 0.68623(16) 0.0344(10) Uani 1 1 d . . . . .
F12 F 0.1807(6) 0.4230(3) 0.60922(16) 0.0730(16) Uani 1 1 d . . . . .
C31 C -0.0034(6) 0.7565(4) 0.5298(2) 0.0206(13) Uani 1 1 d . . . . .
F6 F 0.3665(6) 0.6965(4) 0.81508(17) 0.0806(17) Uani 1 1 d . . . . .
F4 F 0.5648(6) 0.7478(4) 0.84050(15) 0.0759(16) Uani 1 1 d . . . . .
N1 N 0.4212(5) 0.8731(4) 0.46406(19) 0.0293(12) Uani 1 1 d . . . . .
F5 F 0.5584(6) 0.6218(3) 0.80749(16) 0.0764(16) Uani 1 1 d . . . . .
F10 F 0.3246(7) 0.4034(3) 0.6700(2) 0.0856(17) Uani 1 1 d . . . . .
F3 F 0.8297(6) 0.9334(4) 0.7353(2) 0.0898(19) Uani 1 1 d . . . . .
C17 C 0.5909(6) 0.6087(4) 0.5522(2) 0.0239(13) Uani 1 1 d . . . . .
F11 F 0.0989(6) 0.4063(3) 0.68129(19) 0.0846(19) Uani 1 1 d . . . . .
N2 N 0.4932(5) 0.6805(4) 0.45238(18) 0.0277(12) Uani 1 1 d . . . . .
C30 C 0.1553(6) 0.7404(4) 0.5398(2) 0.0231(13) Uani 1 1 d . . . . .
C33 C -0.2080(6) 0.7602(4) 0.4765(2) 0.0251(13) Uani 1 1 d . . . . .
H33 H -0.2485 0.7515 0.4445 0.030 Uiso 1 1 calc R U . . .
F1 F 0.8231(7) 0.9209(4) 0.6586(2) 0.109(3) Uani 1 1 d . . . . .
C18 C 0.6642(6) 0.5744(4) 0.5933(2) 0.0274(14) Uani 1 1 d . . . . .
C34 C -0.0921(6) 0.7825(4) 0.5673(2) 0.0257(13) Uani 1 1 d . . . . .
H34 H -0.0540 0.7908 0.5997 0.031 Uiso 1 1 calc R U . . .
C5 C 0.2662(6) 0.9285(4) 0.6142(2) 0.0286(14) Uani 1 1 d . . . . .
C15 C 0.7218(7) 0.5077(4) 0.5014(3) 0.0345(16) Uani 1 1 d . . . . .
H15 H 0.7392 0.4827 0.4701 0.041 Uiso 1 1 calc R U . . .
C16 C 0.6217(6) 0.5757(4) 0.5052(2) 0.0280(14) Uani 1 1 d . . . . .
F2 F 0.6666(7) 0.9935(4) 0.6945(3) 0.109(2) Uani 1 1 d . . . . .
C28 C 0.2168(7) 0.5412(4) 0.6642(2) 0.0296(15) Uani 1 1 d . . . . .
C4 C 0.3319(6) 0.9057(4) 0.5697(2) 0.0275(14) Uani 1 1 d . . . . .
C14 C 0.7952(7) 0.4767(5) 0.5422(3) 0.0417(17) Uani 1 1 d . . . . .
H14 H 0.8655 0.4323 0.5387 0.050 Uiso 1 1 calc R U . . .
C32 C -0.0638(6) 0.7478(4) 0.4830(2) 0.0235(13) Uani 1 1 d . . . . .
H32 H -0.0055 0.7334 0.4559 0.028 Uiso 1 1 calc R U . . .
C35 C -0.2367(6) 0.7962(4) 0.5572(2) 0.0269(14) Uani 1 1 d . . . . .
H35 H -0.2960 0.8152 0.5831 0.032 Uiso 1 1 calc R U . . .
C21 C 0.6473(6) 0.8421(4) 0.7008(2) 0.0293(15) Uani 1 1 d . . . . .
C27 C 0.1216(7) 0.5780(5) 0.6966(2) 0.0358(16) Uani 1 1 d . . . . .
H27 H 0.0566 0.5415 0.7135 0.043 Uiso 1 1 calc R U . . .
C23 C 0.5248(7) 0.7400(5) 0.7530(2) 0.0318(16) Uani 1 1 d . . . . .
C3 C 0.2901(7) 0.9525(4) 0.5271(2) 0.0323(15) Uani 1 1 d . . . . .
C22 C 0.6156(7) 0.8105(5) 0.7481(2) 0.0353(16) Uani 1 1 d . . . . .
H22 H 0.6565 0.8376 0.7765 0.042 Uiso 1 1 calc R U . . .
C12 C 0.5528(7) 0.6064(5) 0.4592(2) 0.0329(16) Uani 1 1 d . . . . .
C19 C 0.7667(7) 0.5102(4) 0.5889(3) 0.0359(16) Uani 1 1 d . . . . .
H19 H 0.8173 0.4890 0.6172 0.043 Uiso 1 1 calc R U . . .
C7 C 0.3450(7) 0.9367(5) 0.4780(3) 0.0321(16) Uani 1 1 d . . . . .
C26 C 0.1185(7) 0.6679(5) 0.7050(3) 0.0375(17) Uani 1 1 d . . . . .
C6 C 0.1623(7) 0.9921(4) 0.6168(3) 0.0393(17) Uani 1 1 d . . . . .
H6 H 0.1184 1.0045 0.6473 0.047 Uiso 1 1 calc R U . . .
C2 C 0.1857(8) 1.0184(4) 0.5308(3) 0.0429(18) Uani 1 1 d . . . . .
H2 H 0.1584 1.0504 0.5021 0.051 Uiso 1 1 calc R U . . .
C8 C 0.2678(8) 0.9079(5) 0.7015(2) 0.0434(18) Uani 1 1 d . . . . .
H8A H 0.3092 0.9656 0.7080 0.065 Uiso 1 1 calc R U . . .
H8B H 0.3018 0.8669 0.7268 0.065 Uiso 1 1 calc R U . . .
H8C H 0.1626 0.9116 0.7020 0.065 Uiso 1 1 calc R U . . .
C20 C 0.7441(8) 0.9210(5) 0.6967(3) 0.0424(18) Uani 1 1 d . . . . .
C29 C 0.2046(9) 0.4430(5) 0.6564(3) 0.050(2) Uani 1 1 d . . . . .
C1 C 0.1220(8) 1.0379(5) 0.5747(3) 0.049(2) Uani 1 1 d . . . . .
H1 H 0.0511 1.0824 0.5762 0.058 Uiso 1 1 calc R U . . .
C9 C 0.4534(9) 0.8661(5) 0.4119(3) 0.0472(19) Uani 1 1 d D . . . .
H9A H 0.5583 0.8594 0.4074 0.057 Uiso 1 1 calc R U . A 1
H9B H 0.4205 0.9189 0.3939 0.057 Uiso 1 1 calc R U . A 1
C11 C 0.4400(9) 0.7000(5) 0.4016(3) 0.050(2) Uani 1 1 d D . . . .
H11A H 0.5219 0.6940 0.3791 0.060 Uiso 1 1 calc R U . B 1
H11B H 0.3684 0.6549 0.3921 0.060 Uiso 1 1 calc R U . B 1
C24 C 0.5034(9) 0.7013(5) 0.8046(2) 0.047(2) Uani 1 1 d . . . . .
C13 C 0.6629(12) 0.5606(6) 0.6809(3) 0.079(3) Uani 1 1 d . . . . .
H13A H 0.6406 0.4989 0.6751 0.118 Uiso 1 1 calc R U . . .
H13B H 0.6089 0.5815 0.7091 0.118 Uiso 1 1 calc R U . . .
H13C H 0.7662 0.5672 0.6877 0.118 Uiso 1 1 calc R U . . .
C10A C 0.3736(12) 0.7862(6) 0.3928(4) 0.044(4) Uani 0.72(2) 1 d D . P C 1
H10A H 0.2773 0.7858 0.4077 0.053 Uiso 0.72(2) 1 calc R U P C 1
H10B H 0.3586 0.7932 0.3568 0.053 Uiso 0.72(2) 1 calc R U P C 1
C10B C 0.479(3) 0.7863(8) 0.3827(7) 0.038(9) Uani 0.28(2) 1 d D . P C 2
H10C H 0.4282 0.7938 0.3506 0.045 Uiso 0.28(2) 1 calc R U P C 2
H10D H 0.5834 0.7846 0.3758 0.045 Uiso 0.28(2) 1 calc R U P C 2
C101 C 0.0121(11) 0.6995(7) 0.7388(4) 0.099(3) Uani 1 1 d D U . . .
F7A F 0.060(2) 0.6790(13) 0.7860(7) 0.0999(19) Uani 0.244(6) 1 d D U P D 1
F8A F -0.1207(17) 0.6983(13) 0.7520(7) 0.0999(19) Uani 0.244(6) 1 d D U P D 1
F9A F -0.020(2) 0.7878(10) 0.7399(8) 0.0999(19) Uani 0.244(6) 1 d D U P D 1
F7B F 0.0442(9) 0.7667(6) 0.7647(3) 0.0999(19) Uani 0.756(6) 1 d D U P D 2
F8B F -0.0689(9) 0.6439(6) 0.7607(3) 0.0999(19) Uani 0.756(6) 1 d D U P D 2
F9B F -0.1005(9) 0.7320(6) 0.7071(3) 0.0999(19) Uani 0.756(6) 1 d D U P D 2
H21 H 0.565(6) 0.569(4) 0.434(2) 0.025(17) Uiso 1 1 d . . . . .
H20 H 0.320(7) 0.977(5) 0.459(3) 0.04(2) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O10 2.314(4) . ?
Gd1 O2 2.316(4) . ?
Gd1 O8 2.417(4) . ?
Gd1 O5 2.423(4) . ?
Gd1 O7 2.440(4) . ?
Gd1 O6 2.455(4) . ?
Gd1 O1 2.456(4) . ?
Gd1 O3 2.564(4) . ?
Gd1 O4 2.713(4) . ?
Gd1 Co1 3.4830(9) . ?
Co1 O2 2.045(4) . ?
Co1 O1 2.050(4) . ?
Co1 N1 2.051(5) . ?
Co1 N2 2.061(5) . ?
Co1 O9 2.173(4) . ?
Co1 N3 2.219(4) 1_655 ?
O2 C17 1.333(7) . ?
O9 C30 1.245(7) . ?
O10 C30 1.258(7) . ?
O5 C21 1.249(7) . ?
O1 C4 1.325(7) . ?
O3 C5 1.384(7) . ?
O3 C8 1.441(7) . ?
O6 C23 1.248(8) . ?
O8 C28 1.250(7) . ?
O4 C18 1.388(7) . ?
O4 C13 1.448(9) . ?
N3 C35 1.335(7) . ?
N3 C33 1.346(7) . ?
N3 Co1 2.219(4) 1_455 ?
O7 C26 1.239(8) . ?
F12 C29 1.330(8) . ?
C31 C34 1.383(8) . ?
C31 C32 1.384(8) . ?
C31 C30 1.514(7) . ?
F6 C24 1.312(9) . ?
F4 C24 1.326(9) . ?
N1 C7 1.269(9) . ?
N1 C9 1.459(8) . ?
F5 C24 1.325(8) . ?
F10 C29 1.316(10) . ?
F3 C20 1.316(8) . ?
C17 C18 1.399(8) . ?
C17 C16 1.407(8) . ?
F11 C29 1.330(8) . ?
N2 C12 1.276(9) . ?
N2 C11 1.485(8) . ?
C33 C32 1.363(8) . ?
C33 H33 0.9500 . ?
F1 C20 1.281(8) . ?
C18 C19 1.377(9) . ?
C34 C35 1.382(8) . ?
C34 H34 0.9500 . ?
C5 C6 1.376(9) . ?
C5 C4 1.409(9) . ?
C15 C14 1.373(9) . ?
C15 C16 1.403(9) . ?
C15 H15 0.9500 . ?
C16 C12 1.469(9) . ?
F2 C20 1.327(9) . ?
C28 C27 1.382(9) . ?
C28 C29 1.526(10) . ?
C4 C3 1.410(9) . ?
C14 C19 1.398(10) . ?
C14 H14 0.9500 . ?
C32 H32 0.9500 . ?
C35 H35 0.9500 . ?
C21 C22 1.409(9) . ?
C21 C20 1.513(10) . ?
C27 C26 1.399(10) . ?
C27 H27 0.9500 . ?
C23 C22 1.380(10) . ?
C23 C24 1.539(9) . ?
C3 C2 1.407(9) . ?
C3 C7 1.456(9) . ?
C22 H22 0.9500 . ?
C12 H21 0.90(6) . ?
C19 H19 0.9500 . ?
C7 H20 0.84(7) . ?
C26 C101 1.448(12) . ?
C6 C1 1.387(10) . ?
C6 H6 0.9500 . ?
C2 C1 1.376(10) . ?
C2 H2 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C1 H1 0.9500 . ?
C9 C10B 1.481(14) . ?
C9 C10A 1.518(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 C10B 1.469(14) . ?
C11 C10A 1.477(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C101 F7B 1.279(11) . ?
C101 F8B 1.292(12) . ?
C101 F8A 1.292(15) . ?
C101 F7A 1.384(15) . ?
C101 F9A 1.388(16) . ?
C101 F9B 1.431(11) . ?
F8A F9A 1.70(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 Gd1 O2 82.10(14) . . ?
O10 Gd1 O8 78.00(15) . . ?
O2 Gd1 O8 83.29(14) . . ?
O10 Gd1 O5 143.48(15) . . ?
O2 Gd1 O5 98.94(13) . . ?
O8 Gd1 O5 138.51(14) . . ?
O10 Gd1 O7 71.33(14) . . ?
O2 Gd1 O7 146.53(14) . . ?
O8 Gd1 O7 71.77(15) . . ?
O5 Gd1 O7 114.53(14) . . ?
O10 Gd1 O6 135.37(14) . . ?
O2 Gd1 O6 133.27(14) . . ?
O8 Gd1 O6 80.47(14) . . ?
O5 Gd1 O6 67.94(14) . . ?
O7 Gd1 O6 64.92(14) . . ?
O10 Gd1 O1 72.51(14) . . ?
O2 Gd1 O1 68.38(14) . . ?
O8 Gd1 O1 141.23(13) . . ?
O5 Gd1 O1 74.07(13) . . ?
O7 Gd1 O1 119.71(14) . . ?
O6 Gd1 O1 138.28(14) . . ?
O10 Gd1 O3 81.40(15) . . ?
O2 Gd1 O3 130.14(14) . . ?
O8 Gd1 O3 137.37(14) . . ?
O5 Gd1 O3 70.07(14) . . ?
O7 Gd1 O3 66.37(14) . . ?
O6 Gd1 O3 88.92(14) . . ?
O1 Gd1 O3 61.81(13) . . ?
O10 Gd1 O4 132.07(14) . . ?
O2 Gd1 O4 60.83(13) . . ?
O8 Gd1 O4 69.02(14) . . ?
O5 Gd1 O4 76.06(14) . . ?
O7 Gd1 O4 125.48(14) . . ?
O6 Gd1 O4 72.44(13) . . ?
O1 Gd1 O4 114.64(13) . . ?
O3 Gd1 O4 145.56(13) . . ?
O10 Gd1 Co1 67.59(10) . . ?
O2 Gd1 Co1 34.39(10) . . ?
O8 Gd1 Co1 109.53(10) . . ?
O5 Gd1 Co1 92.72(9) . . ?
O7 Gd1 Co1 137.34(10) . . ?
O6 Gd1 Co1 157.04(10) . . ?
O1 Gd1 Co1 35.31(9) . . ?
O3 Gd1 Co1 96.14(10) . . ?
O4 Gd1 Co1 91.47(9) . . ?
O2 Co1 O1 81.91(16) . . ?
O2 Co1 N1 172.79(19) . . ?
O1 Co1 N1 91.34(19) . . ?
O2 Co1 N2 90.86(19) . . ?
O1 Co1 N2 171.41(19) . . ?
N1 Co1 N2 95.7(2) . . ?
O2 Co1 O9 91.92(15) . . ?
O1 Co1 O9 87.15(15) . . ?
N1 Co1 O9 85.20(18) . . ?
N2 Co1 O9 88.48(17) . . ?
O2 Co1 N3 85.69(16) . 1_655 ?
O1 Co1 N3 95.96(16) . 1_655 ?
N1 Co1 N3 97.57(19) . 1_655 ?
N2 Co1 N3 88.07(18) . 1_655 ?
O9 Co1 N3 175.78(17) . 1_655 ?
O2 Co1 Gd1 39.76(11) . . ?
O1 Co1 Gd1 43.84(11) . . ?
N1 Co1 Gd1 133.07(15) . . ?
N2 Co1 Gd1 128.00(15) . . ?
O9 Co1 Gd1 80.32(11) . . ?
N3 Co1 Gd1 99.93(12) 1_655 . ?
C17 O2 Co1 119.9(3) . . ?
C17 O2 Gd1 131.2(3) . . ?
Co1 O2 Gd1 105.85(17) . . ?
C30 O9 Co1 124.3(4) . . ?
C30 O10 Gd1 137.8(4) . . ?
C21 O5 Gd1 137.0(4) . . ?
C4 O1 Co1 121.7(4) . . ?
C4 O1 Gd1 119.0(3) . . ?
Co1 O1 Gd1 100.85(16) . . ?
C5 O3 C8 115.5(5) . . ?
C5 O3 Gd1 115.4(3) . . ?
C8 O3 Gd1 126.6(4) . . ?
C23 O6 Gd1 136.3(4) . . ?
C28 O8 Gd1 134.2(4) . . ?
C18 O4 C13 114.6(5) . . ?
C18 O4 Gd1 116.0(3) . . ?
C13 O4 Gd1 124.8(4) . . ?
C35 N3 C33 116.5(5) . . ?
C35 N3 Co1 117.0(4) . 1_455 ?
C33 N3 Co1 124.2(4) . 1_455 ?
C26 O7 Gd1 134.3(4) . . ?
C34 C31 C32 117.8(5) . . ?
C34 C31 C30 120.7(5) . . ?
C32 C31 C30 121.5(5) . . ?
C7 N1 C9 118.3(6) . . ?
C7 N1 Co1 122.2(5) . . ?
C9 N1 Co1 118.3(4) . . ?
O2 C17 C18 117.4(5) . . ?
O2 C17 C16 123.8(5) . . ?
C18 C17 C16 118.9(6) . . ?
C12 N2 C11 116.7(6) . . ?
C12 N2 Co1 122.3(4) . . ?
C11 N2 Co1 121.0(4) . . ?
O9 C30 O10 127.2(5) . . ?
O9 C30 C31 117.1(5) . . ?
O10 C30 C31 115.7(5) . . ?
N3 C33 C32 124.2(5) . . ?
N3 C33 H33 117.9 . . ?
C32 C33 H33 117.9 . . ?
C19 C18 O4 124.7(6) . . ?
C19 C18 C17 121.7(6) . . ?
O4 C18 C17 113.6(5) . . ?
C35 C34 C31 119.4(5) . . ?
C35 C34 H34 120.3 . . ?
C31 C34 H34 120.3 . . ?
C6 C5 O3 124.1(6) . . ?
C6 C5 C4 122.5(6) . . ?
O3 C5 C4 113.3(5) . . ?
C14 C15 C16 121.2(6) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C17 118.9(6) . . ?
C15 C16 C12 117.0(6) . . ?
C17 C16 C12 124.1(6) . . ?
O8 C28 C27 129.4(6) . . ?
O8 C28 C29 114.1(6) . . ?
C27 C28 C29 116.5(6) . . ?
O1 C4 C5 118.0(5) . . ?
O1 C4 C3 124.6(6) . . ?
C5 C4 C3 117.4(6) . . ?
C15 C14 C19 120.2(6) . . ?
C15 C14 H14 119.9 . . ?
C19 C14 H14 119.9 . . ?
C33 C32 C31 119.0(5) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
N3 C35 C34 123.1(5) . . ?
N3 C35 H35 118.5 . . ?
C34 C35 H35 118.5 . . ?
O5 C21 C22 126.6(6) . . ?
O5 C21 C20 114.7(6) . . ?
C22 C21 C20 118.7(6) . . ?
C28 C27 C26 121.5(6) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
O6 C23 C22 127.8(6) . . ?
O6 C23 C24 113.4(6) . . ?
C22 C23 C24 118.8(6) . . ?
C2 C3 C4 119.0(6) . . ?
C2 C3 C7 116.2(6) . . ?
C4 C3 C7 124.8(6) . . ?
C23 C22 C21 119.9(6) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
N2 C12 C16 126.1(6) . . ?
N2 C12 H21 121(4) . . ?
C16 C12 H21 112(4) . . ?
C18 C19 C14 119.2(6) . . ?
C18 C19 H19 120.4 . . ?
C14 C19 H19 120.4 . . ?
N1 C7 C3 127.6(6) . . ?
N1 C7 H20 122(5) . . ?
C3 C7 H20 110(5) . . ?
O7 C26 C27 128.4(6) . . ?
O7 C26 C101 114.8(7) . . ?
C27 C26 C101 116.8(7) . . ?
C5 C6 C1 119.7(7) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
C1 C2 C3 122.0(7) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
F1 C20 F3 107.2(6) . . ?
F1 C20 F2 106.6(8) . . ?
F3 C20 F2 103.5(7) . . ?
F1 C20 C21 114.3(6) . . ?
F3 C20 C21 114.0(7) . . ?
F2 C20 C21 110.5(6) . . ?
F10 C29 F12 106.7(7) . . ?
F10 C29 F11 107.0(7) . . ?
F12 C29 F11 106.4(6) . . ?
F10 C29 C28 110.9(6) . . ?
F12 C29 C28 111.8(6) . . ?
F11 C29 C28 113.6(6) . . ?
C2 C1 C6 119.4(7) . . ?
C2 C1 H1 120.3 . . ?
C6 C1 H1 120.3 . . ?
N1 C9 C10B 128.2(9) . . ?
N1 C9 C10A 106.3(7) . . ?
N1 C9 H9A 110.5 . . ?
C10A C9 H9A 110.5 . . ?
N1 C9 H9B 110.5 . . ?
C10A C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
C10B C11 N2 115.2(10) . . ?
C10A C11 N2 117.4(7) . . ?
C10A C11 H11A 108.0 . . ?
N2 C11 H11A 108.0 . . ?
C10A C11 H11B 108.0 . . ?
N2 C11 H11B 108.0 . . ?
H11A C11 H11B 107.2 . . ?
F6 C24 F5 108.1(7) . . ?
F6 C24 F4 105.9(6) . . ?
F5 C24 F4 107.0(6) . . ?
F6 C24 C23 111.4(6) . . ?
F5 C24 C23 110.6(6) . . ?
F4 C24 C23 113.6(7) . . ?
O4 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C10A C9 118.0(7) . . ?
C11 C10A H10A 107.8 . . ?
C9 C10A H10A 107.8 . . ?
C11 C10A H10B 107.8 . . ?
C9 C10A H10B 107.8 . . ?
H10A C10A H10B 107.2 . . ?
C11 C10B C9 121.0(13) . . ?
C11 C10B H10C 107.1 . . ?
C9 C10B H10C 107.1 . . ?
C11 C10B H10D 107.1 . . ?
C9 C10B H10D 107.1 . . ?
H10C C10B H10D 106.8 . . ?
F7B C101 F8B 114.2(10) . . ?
F8A C101 F7A 91.8(13) . . ?
F8A C101 F9A 78.4(13) . . ?
F7A C101 F9A 105.5(14) . . ?
F7B C101 F9B 102.0(9) . . ?
F8B C101 F9B 94.7(8) . . ?
F7B C101 C26 117.6(8) . . ?
F8B C101 C26 119.0(9) . . ?
F8A C101 C26 147.1(13) . . ?
F7A C101 C26 107.5(12) . . ?
F9A C101 C26 119.5(12) . . ?
F9B C101 C26 103.7(8) . . ?
C101 F8A F9A 53.3(8) . . ?
C101 F9A F8A 48.3(8) . . ?

_refine_diff_density_max         1.457
_refine_diff_density_min         -2.442
_refine_diff_density_rms         0.119

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1471731'
_audit_update_record             
;
2016-03-31 deposited with the CCDC.
2016-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H26 F12 Gd N3 Ni O10'
_chemical_formula_sum            'C35 H26 F12 Gd N3 Ni O10'
_chemical_formula_weight         1092.55

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   18.2485(6)
_cell_length_b                   15.8544(6)
_cell_length_c                   28.0187(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8106.3(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    415
_cell_measurement_theta_min      1.9107
_cell_measurement_theta_max      26.9848

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_F_000             4296
_exptl_transmission_factor_min   0.5980
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.303
_exptl_crystal_size_min          0.255
_exptl_absorpt_coefficient_mu    2.200
_shelx_estimated_absorpt_T_min   0.540
_shelx_estimated_absorpt_T_max   0.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            171233
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.238
_diffrn_reflns_theta_max         30.806
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12061
_reflns_number_gt                9924
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       'APEX3 v2015.5-2 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc.,2013)'
_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)+(0.0317P)²+36.6778P] 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         12061
_refine_ls_number_parameters     557
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0884
_refine_ls_wR_factor_gt          0.0798
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_restrained_S_all      0.975
_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 0.47907(2) 0.80063(2) 0.13596(2) 0.01749(4) Uani 1 1 d . . . . .
Ni1 Ni 0.46605(2) 0.84897(2) 0.25580(2) 0.01581(7) Uani 1 1 d . . . . .
F5 F 0.3710(2) 0.7828(4) -0.05848(10) 0.127(2) Uani 1 1 d . . . . .
F4 F 0.4290(3) 0.6822(3) -0.03215(12) 0.1082(16) Uani 1 1 d . . . . .
F6 F 0.4822(2) 0.7974(3) -0.03925(11) 0.0983(15) Uani 1 1 d . . . . .
F3 F 0.20528(19) 0.9085(3) 0.05086(11) 0.1198(19) Uani 1 1 d . . . . .
C19 C 0.3544(2) 0.6211(2) 0.10884(15) 0.0413(9) Uani 1 1 d . . . . .
H19A H 0.3699 0.6440 0.0780 0.062 Uiso 1 1 calc R U . . .
H19B H 0.3659 0.5608 0.1101 0.062 Uiso 1 1 calc R U . . .
H19C H 0.3015 0.6292 0.1127 0.062 Uiso 1 1 calc R U . . .
C8 C 0.4531(3) 0.9899(3) 0.05854(13) 0.0449(10) Uani 1 1 d . . . . .
H8A H 0.4722 0.9458 0.0374 0.067 Uiso 1 1 calc R U . . .
H8B H 0.4049 1.0081 0.0471 0.067 Uiso 1 1 calc R U . . .
H8C H 0.4868 1.0380 0.0586 0.067 Uiso 1 1 calc R U . . .
F7 F 0.6793(2) 0.8634(2) -0.00863(10) 0.0853(11) Uani 1 1 d . . . . .
F8 F 0.65548(16) 0.96243(18) 0.03889(12) 0.0660(8) Uani 1 1 d . . . . .
F9 F 0.74584(15) 0.8812(2) 0.05250(14) 0.0913(13) Uani 1 1 d . . . . .
O6 O 0.44922(12) 0.76718(17) 0.05397(8) 0.0321(5) Uani 1 1 d . . . . .
O5 O 0.34658(11) 0.82759(15) 0.11756(7) 0.0239(4) Uani 1 1 d . . . . .
O1 O 0.45966(11) 0.90802(12) 0.19216(7) 0.0184(4) Uani 1 1 d . . . . .
O10 O 0.59253(11) 0.81845(16) 0.17418(8) 0.0264(5) Uani 1 1 d . . . . .
O4 O 0.39263(12) 0.66418(14) 0.14657(8) 0.0267(5) Uani 1 1 d . . . . .
O2 O 0.45970(11) 0.74498(13) 0.21236(7) 0.0204(4) Uani 1 1 d . . . . .
O3 O 0.44641(12) 0.95750(14) 0.10575(7) 0.0258(4) Uani 1 1 d . . . . .
O8 O 0.55383(13) 0.68210(15) 0.11485(9) 0.0320(5) Uani 1 1 d . . . . .
N1 N 0.47358(12) 0.95990(16) 0.29044(9) 0.0207(5) Uani 1 1 d . . . . .
N2 N 0.47626(13) 0.77338(17) 0.31342(9) 0.0215(5) Uani 1 1 d . . . . .
C3 C 0.41878(16) 1.04085(19) 0.22498(11) 0.0227(6) Uani 1 1 d . . . . .
C4 C 0.43303(15) 0.98453(18) 0.18706(10) 0.0198(5) Uani 1 1 d . . . . .
C23 C 0.39995(19) 0.7851(2) 0.02469(11) 0.0322(7) Uani 1 1 d . . . . .
C24 C 0.4201(2) 0.7627(4) -0.02711(13) 0.0507(11) Uani 1 1 d . . . . .
C22 C 0.33189(19) 0.8200(3) 0.03321(12) 0.0358(8) Uani 1 1 d . . . . .
H22 H 0.2997 0.8319 0.0074 0.043 Uiso 1 1 calc R U . . .
C21 C 0.31058(16) 0.8377(2) 0.08025(11) 0.0257(6) Uani 1 1 d . . . . .
C20 C 0.2330(2) 0.8717(3) 0.08713(13) 0.0410(9) Uani 1 1 d . . . . .
F1 F 0.18798(18) 0.8086(3) 0.0974(2) 0.1161(17) Uani 1 1 d . . . . .
F2 F 0.22559(19) 0.9191(3) 0.12458(12) 0.0932(13) Uani 1 1 d . . . . .
O9 O 0.57861(10) 0.84606(13) 0.25260(7) 0.0198(4) Uani 1 1 d . . . . .
C30 C 0.61551(14) 0.83350(19) 0.21556(10) 0.0198(5) Uani 1 1 d . . . . .
C9 C 0.51332(17) 0.9642(2) 0.33619(11) 0.0279(7) Uani 1 1 d . . . . .
H9A H 0.5013 1.0182 0.3521 0.034 Uiso 1 1 calc R U . . .
H9B H 0.5666 0.9640 0.3296 0.034 Uiso 1 1 calc R U . . .
C10 C 0.49573(17) 0.8920(2) 0.37019(11) 0.0278(7) Uani 1 1 d . . . . .
H10A H 0.4421 0.8911 0.3756 0.033 Uiso 1 1 calc R U . . .
H10B H 0.5194 0.9039 0.4013 0.033 Uiso 1 1 calc R U . . .
C11 C 0.51942(17) 0.8046(2) 0.35384(11) 0.0278(7) Uani 1 1 d . . . . .
H11A H 0.5718 0.8064 0.3446 0.033 Uiso 1 1 calc R U . . .
H11B H 0.5145 0.7647 0.3808 0.033 Uiso 1 1 calc R U . . .
C12 C 0.44971(18) 0.6988(2) 0.31441(12) 0.0284(6) Uani 1 1 d . . . . .
H12 H 0.4571 0.6666 0.3426 0.034 Uiso 1 1 calc R U . . .
C13 C 0.40880(17) 0.6592(2) 0.27558(12) 0.0270(6) Uani 1 1 d . . . . .
C14 C 0.3588(2) 0.5948(2) 0.28743(14) 0.0372(8) Uani 1 1 d . . . . .
H14 H 0.3542 0.5775 0.3198 0.045 Uiso 1 1 calc R U . . .
C15 C 0.3168(2) 0.5566(2) 0.25307(16) 0.0419(9) Uani 1 1 d . . . . .
H15 H 0.2815 0.5155 0.2620 0.050 Uiso 1 1 calc R U . . .
C16 C 0.32551(19) 0.5777(2) 0.20496(15) 0.0345(8) Uani 1 1 d . . . . .
H16 H 0.2969 0.5507 0.1811 0.041 Uiso 1 1 calc R U . . .
C17 C 0.37635(16) 0.63843(19) 0.19273(12) 0.0252(6) Uani 1 1 d . . . . .
C18 C 0.41658(15) 0.68280(18) 0.22727(11) 0.0213(6) Uani 1 1 d . . . . .
C7 C 0.44792(16) 1.0288(2) 0.27329(11) 0.0247(6) Uani 1 1 d . . . . .
H7 H 0.4478 1.0766 0.2938 0.030 Uiso 1 1 calc R U . . .
C2 C 0.38330(18) 1.1177(2) 0.21491(13) 0.0314(7) Uani 1 1 d . . . . .
H2 H 0.3727 1.1554 0.2403 0.038 Uiso 1 1 calc R U . . .
C1 C 0.3636(2) 1.1393(2) 0.16920(14) 0.0345(8) Uani 1 1 d . . . . .
H1 H 0.3363 1.1893 0.1635 0.041 Uiso 1 1 calc R U . . .
C6 C 0.38386(18) 1.0877(2) 0.13123(13) 0.0306(7) Uani 1 1 d . . . . .
H6 H 0.3728 1.1040 0.0994 0.037 Uiso 1 1 calc R U . . .
C5 C 0.41990(16) 1.0128(2) 0.13988(11) 0.0232(6) Uani 1 1 d . . . . .
C26 C 0.6139(2) 0.6783(2) 0.09321(16) 0.0408(9) Uani 1 1 d . . . . .
C27 C 0.6529(2) 0.7412(3) 0.07009(15) 0.0419(9) Uani 1 1 d . . . . .
H27 H 0.6992 0.7275 0.0567 0.050 Uiso 1 1 calc R U . . .
C28 C 0.62740(18) 0.8230(2) 0.06565(11) 0.0295(7) Uani 1 1 d . . . . .
C29 C 0.6777(2) 0.8835(3) 0.03741(15) 0.0433(9) Uani 1 1 d . . . . .
O7 O 0.57041(12) 0.85491(15) 0.08125(8) 0.0279(5) Uani 1 1 d . . . . .
C31 C 0.69754(14) 0.83731(18) 0.22211(10) 0.0183(5) Uani 1 1 d . . . . .
C32 C 0.72801(15) 0.8373(2) 0.26706(10) 0.0227(6) Uani 1 1 d . . . . .
H32 H 0.6976 0.8335 0.2945 0.027 Uiso 1 1 calc R U . . .
C33 C 0.74417(15) 0.8438(2) 0.18341(11) 0.0285(7) Uani 1 1 d . . . . .
H33 H 0.7253 0.8433 0.1518 0.034 Uiso 1 1 calc R U . . .
C34 C 0.80331(15) 0.8431(2) 0.27203(10) 0.0219(6) Uani 1 1 d . . . . .
H34 H 0.8235 0.8423 0.3033 0.026 Uiso 1 1 calc R U . . .
C35 C 0.81880(15) 0.8510(2) 0.19146(11) 0.0296(7) Uani 1 1 d . . . . .
H35 H 0.8502 0.8573 0.1647 0.035 Uiso 1 1 calc R U . . .
N3 N 0.84905(12) 0.84958(16) 0.23493(8) 0.0187(4) Uani 1 1 d . . . . .
F12B F 0.7124(3) 0.5853(3) 0.0709(2) 0.1175(14) Uani 0.899(5) 1 d D U P A 1
F10B F 0.6533(3) 0.5578(3) 0.1342(2) 0.1175(14) Uani 0.899(5) 1 d D U P A 1
F11B F 0.6009(3) 0.5362(3) 0.0694(2) 0.1175(14) Uani 0.899(5) 1 d D U P A 1
C25 C 0.6480(3) 0.5918(3) 0.0925(3) 0.112(2) Uani 1 1 d D U . . .
F10A F 0.6232(15) 0.5174(13) 0.1083(8) 0.1175(14) Uani 0.101(5) 1 d D U P A 2
F12A F 0.7158(9) 0.581(2) 0.1115(8) 0.1175(14) Uani 0.101(5) 1 d D U P A 2
F11A F 0.6634(12) 0.5601(19) 0.0486(7) 0.1175(14) Uani 0.101(5) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O2 2.342(2) . ?
Gd1 O1 2.346(2) . ?
Gd1 O10 2.348(2) . ?
Gd1 O8 2.396(2) . ?
Gd1 O6 2.420(2) . ?
Gd1 O7 2.422(2) . ?
Gd1 O5 2.509(2) . ?
Gd1 O3 2.694(2) . ?
Gd1 O4 2.694(2) . ?
Gd1 Ni1 3.4524(4) . ?
Ni1 N1 2.013(3) . ?
Ni1 O1 2.0174(19) . ?
Ni1 N2 2.019(2) . ?
Ni1 O2 2.053(2) . ?
Ni1 O9 2.0566(18) . ?
Ni1 N3 2.151(2) 8_556 ?
F5 C24 1.295(6) . ?
F4 C24 1.295(6) . ?
F6 C24 1.305(5) . ?
F3 C20 1.277(5) . ?
C19 O4 1.438(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C8 O3 1.424(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
F7 C29 1.329(5) . ?
F8 C29 1.316(5) . ?
F9 C29 1.314(5) . ?
O6 C23 1.250(4) . ?
O5 C21 1.245(4) . ?
O1 C4 1.315(3) . ?
O10 C30 1.256(4) . ?
O4 C17 1.388(4) . ?
O2 C18 1.329(3) . ?
O3 C5 1.385(4) . ?
O8 C26 1.254(4) . ?
N1 C7 1.282(4) . ?
N1 C9 1.474(4) . ?
N2 C12 1.278(4) . ?
N2 C11 1.466(4) . ?
C3 C2 1.408(4) . ?
C3 C4 1.412(4) . ?
C3 C7 1.467(4) . ?
C4 C5 1.416(4) . ?
C23 C22 1.380(5) . ?
C23 C24 1.539(5) . ?
C22 C21 1.402(4) . ?
C22 H22 0.9500 . ?
C21 C20 1.527(5) . ?
C20 F2 1.298(5) . ?
C20 F1 1.326(6) . ?
O9 C30 1.253(3) . ?
C30 C31 1.509(4) . ?
C9 C10 1.523(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.522(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.461(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.408(4) . ?
C13 C18 1.412(4) . ?
C14 C15 1.372(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.404(4) . ?
C7 H7 0.9500 . ?
C2 C1 1.374(5) . ?
C2 H2 0.9500 . ?
C1 C6 1.392(5) . ?
C1 H1 0.9500 . ?
C6 C5 1.378(4) . ?
C6 H6 0.9500 . ?
C26 C27 1.385(5) . ?
C26 C25 1.508(6) . ?
C27 C28 1.384(5) . ?
C27 H27 0.9500 . ?
C28 O7 1.236(4) . ?
C28 C29 1.545(5) . ?
C31 C32 1.377(4) . ?
C31 C33 1.382(4) . ?
C32 C34 1.384(4) . ?
C32 H32 0.9500 . ?
C33 C35 1.385(4) . ?
C33 H33 0.9500 . ?
C34 N3 1.337(4) . ?
C34 H34 0.9500 . ?
C35 N3 1.337(4) . ?
C35 H35 0.9500 . ?
N3 Ni1 2.151(2) 8_656 ?
F12B C25 1.325(6) . ?
F10B C25 1.292(8) . ?
F11B C25 1.391(8) . ?
C25 F11A 1.356(15) . ?
C25 F10A 1.339(15) . ?
C25 F12A 1.357(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Gd1 O1 68.72(7) . . ?
O2 Gd1 O10 76.21(7) . . ?
O1 Gd1 O10 74.92(7) . . ?
O2 Gd1 O8 90.92(8) . . ?
O1 Gd1 O8 145.16(8) . . ?
O10 Gd1 O8 72.84(8) . . ?
O2 Gd1 O6 138.68(8) . . ?
O1 Gd1 O6 139.66(8) . . ?
O10 Gd1 O6 131.14(7) . . ?
O8 Gd1 O6 73.86(9) . . ?
O2 Gd1 O7 144.69(7) . . ?
O1 Gd1 O7 105.72(8) . . ?
O10 Gd1 O7 68.85(7) . . ?
O8 Gd1 O7 74.38(8) . . ?
O6 Gd1 O7 68.41(8) . . ?
O2 Gd1 O5 96.11(7) . . ?
O1 Gd1 O5 82.46(7) . . ?
O10 Gd1 O5 157.37(7) . . ?
O8 Gd1 O5 129.16(8) . . ?
O6 Gd1 O5 67.99(7) . . ?
O7 Gd1 O5 118.20(7) . . ?
O2 Gd1 O3 126.98(7) . . ?
O1 Gd1 O3 60.49(7) . . ?
O10 Gd1 O3 103.14(8) . . ?
O8 Gd1 O3 140.57(8) . . ?
O6 Gd1 O3 81.62(8) . . ?
O7 Gd1 O3 68.01(7) . . ?
O5 Gd1 O3 64.21(7) . . ?
O2 Gd1 O4 60.54(7) . . ?
O1 Gd1 O4 114.85(7) . . ?
O10 Gd1 O4 124.24(8) . . ?
O8 Gd1 O4 74.38(7) . . ?
O6 Gd1 O4 78.28(8) . . ?
O7 Gd1 O4 139.29(7) . . ?
O5 Gd1 O4 66.12(7) . . ?
O3 Gd1 O4 130.28(7) . . ?
O2 Gd1 Ni1 35.35(5) . . ?
O1 Gd1 Ni1 34.48(5) . . ?
O10 Gd1 Ni1 65.82(5) . . ?
O8 Gd1 Ni1 116.96(6) . . ?
O6 Gd1 Ni1 163.04(5) . . ?
O7 Gd1 Ni1 125.73(6) . . ?
O5 Gd1 Ni1 95.49(5) . . ?
O3 Gd1 Ni1 94.90(5) . . ?
O4 Gd1 Ni1 91.75(5) . . ?
N1 Ni1 O1 91.41(9) . . ?
N1 Ni1 N2 97.28(11) . . ?
O1 Ni1 N2 170.92(10) . . ?
N1 Ni1 O2 172.43(9) . . ?
O1 Ni1 O2 81.10(8) . . ?
N2 Ni1 O2 90.15(10) . . ?
N1 Ni1 O9 88.42(9) . . ?
O1 Ni1 O9 91.70(8) . . ?
N2 Ni1 O9 85.95(9) . . ?
O2 Ni1 O9 90.72(8) . . ?
N1 Ni1 N3 90.32(9) . 8_556 ?
O1 Ni1 N3 92.71(9) . 8_556 ?
N2 Ni1 N3 89.87(9) . 8_556 ?
O2 Ni1 N3 91.10(9) . 8_556 ?
O9 Ni1 N3 175.45(9) . 8_556 ?
N1 Ni1 Gd1 131.15(7) . . ?
O1 Ni1 Gd1 41.17(6) . . ?
N2 Ni1 Gd1 129.75(8) . . ?
O2 Ni1 Gd1 41.30(6) . . ?
O9 Ni1 Gd1 83.33(6) . . ?
N3 Ni1 Gd1 100.77(6) 8_556 . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C23 O6 Gd1 137.3(2) . . ?
C21 O5 Gd1 134.7(2) . . ?
C4 O1 Ni1 123.08(18) . . ?
C4 O1 Gd1 130.73(18) . . ?
Ni1 O1 Gd1 104.35(8) . . ?
C30 O10 Gd1 137.59(18) . . ?
C17 O4 C19 116.2(3) . . ?
C17 O4 Gd1 117.66(17) . . ?
C19 O4 Gd1 125.7(2) . . ?
C18 O2 Ni1 116.28(18) . . ?
C18 O2 Gd1 131.03(19) . . ?
Ni1 O2 Gd1 103.35(8) . . ?
C5 O3 C8 116.3(3) . . ?
C5 O3 Gd1 116.43(17) . . ?
C8 O3 Gd1 127.3(2) . . ?
C26 O8 Gd1 130.9(2) . . ?
C7 N1 C9 117.8(3) . . ?
C7 N1 Ni1 122.6(2) . . ?
C9 N1 Ni1 119.5(2) . . ?
C12 N2 C11 120.0(3) . . ?
C12 N2 Ni1 122.1(2) . . ?
C11 N2 Ni1 117.8(2) . . ?
C2 C3 C4 118.7(3) . . ?
C2 C3 C7 117.7(3) . . ?
C4 C3 C7 123.1(3) . . ?
O1 C4 C3 124.7(3) . . ?
O1 C4 C5 117.1(3) . . ?
C3 C4 C5 118.1(3) . . ?
O6 C23 C22 128.7(3) . . ?
O6 C23 C24 113.3(3) . . ?
C22 C23 C24 118.1(3) . . ?
F5 C24 F4 104.8(4) . . ?
F5 C24 F6 108.7(5) . . ?
F4 C24 F6 106.1(4) . . ?
F5 C24 C23 114.7(4) . . ?
F4 C24 C23 111.2(4) . . ?
F6 C24 C23 110.8(3) . . ?
C23 C22 C21 119.5(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
O5 C21 C22 128.1(3) . . ?
O5 C21 C20 115.4(3) . . ?
C22 C21 C20 116.5(3) . . ?
F3 C20 F2 109.7(4) . . ?
F3 C20 F1 105.8(4) . . ?
F2 C20 F1 101.4(4) . . ?
F3 C20 C21 115.4(3) . . ?
F2 C20 C21 113.7(3) . . ?
F1 C20 C21 109.6(4) . . ?
C30 O9 Ni1 125.20(18) . . ?
O9 C30 O10 128.0(2) . . ?
O9 C30 C31 115.2(2) . . ?
O10 C30 C31 116.8(2) . . ?
N1 C9 C10 113.9(3) . . ?
N1 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
N1 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 C11 115.8(3) . . ?
C9 C10 H10A 108.3 . . ?
C11 C10 H10A 108.3 . . ?
C9 C10 H10B 108.3 . . ?
C11 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
N2 C11 C10 112.8(3) . . ?
N2 C11 H11A 109.0 . . ?
C10 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N2 C12 C13 125.1(3) . . ?
N2 C12 H12 117.4 . . ?
C13 C12 H12 117.4 . . ?
C14 C13 C18 118.9(3) . . ?
C14 C13 C12 117.8(3) . . ?
C18 C13 C12 123.2(3) . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 118.9(3) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 O4 125.5(3) . . ?
C16 C17 C18 122.0(3) . . ?
O4 C17 C18 112.5(3) . . ?
O2 C18 C17 117.7(3) . . ?
O2 C18 C13 123.9(3) . . ?
C17 C18 C13 118.4(3) . . ?
N1 C7 C3 126.1(3) . . ?
N1 C7 H7 117.0 . . ?
C3 C7 H7 117.0 . . ?
C1 C2 C3 121.5(3) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C2 C1 C6 119.8(3) . . ?
C2 C1 H1 120.1 . . ?
C6 C1 H1 120.1 . . ?
C5 C6 C1 119.9(3) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C6 C5 O3 126.2(3) . . ?
C6 C5 C4 121.2(3) . . ?
O3 C5 C4 112.6(3) . . ?
O8 C26 C27 129.8(3) . . ?
O8 C26 C25 114.3(4) . . ?
C27 C26 C25 115.9(3) . . ?
C28 C27 C26 123.0(3) . . ?
C28 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
O7 C28 C27 129.4(3) . . ?
O7 C28 C29 115.3(3) . . ?
C27 C28 C29 115.4(3) . . ?
F8 C29 F9 107.9(4) . . ?
F8 C29 F7 105.4(4) . . ?
F9 C29 F7 106.6(4) . . ?
F8 C29 C28 113.0(3) . . ?
F9 C29 C28 112.3(3) . . ?
F7 C29 C28 111.1(4) . . ?
C28 O7 Gd1 131.1(2) . . ?
C32 C31 C33 118.0(2) . . ?
C32 C31 C30 120.8(2) . . ?
C33 C31 C30 121.2(3) . . ?
C31 C32 C34 119.5(3) . . ?
C31 C32 H32 120.2 . . ?
C34 C32 H32 120.2 . . ?
C31 C33 C35 118.9(3) . . ?
C31 C33 H33 120.5 . . ?
C35 C33 H33 120.5 . . ?
N3 C34 C32 123.1(3) . . ?
N3 C34 H34 118.4 . . ?
C32 C34 H34 118.4 . . ?
N3 C35 C33 123.6(3) . . ?
N3 C35 H35 118.2 . . ?
C33 C35 H35 118.2 . . ?
C35 N3 C34 116.9(2) . . ?
C35 N3 Ni1 121.31(19) . 8_656 ?
C34 N3 Ni1 121.70(18) . 8_656 ?
F11A C25 F10A 92.6(16) . . ?
F11A C25 F12A 96.9(15) . . ?
F10A C25 F12A 94.0(16) . . ?
F10B C25 F12B 108.4(6) . . ?
F10B C25 F11B 101.7(5) . . ?
F12B C25 F11B 106.6(6) . . ?
F10B C25 C26 113.4(5) . . ?
F11A C25 C26 115.8(15) . . ?
F10A C25 C26 131.1(14) . . ?
F12A C25 C26 118.9(15) . . ?
F12B C25 C26 116.3(4) . . ?
F11B C25 C26 109.1(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O1 C4 C3 12.6(4) . . . . ?
Gd1 O1 C4 C3 174.6(2) . . . . ?
Ni1 O1 C4 C5 -169.31(19) . . . . ?
Gd1 O1 C4 C5 -7.3(4) . . . . ?
C2 C3 C4 O1 -173.6(3) . . . . ?
C7 C3 C4 O1 15.1(4) . . . . ?
C2 C3 C4 C5 8.4(4) . . . . ?
C7 C3 C4 C5 -163.0(3) . . . . ?
Gd1 O6 C23 C22 -16.0(7) . . . . ?
Gd1 O6 C23 C24 165.2(3) . . . . ?
O6 C23 C24 F5 -178.1(5) . . . . ?
C22 C23 C24 F5 3.0(7) . . . . ?
O6 C23 C24 F4 63.2(5) . . . . ?
C22 C23 C24 F4 -115.7(5) . . . . ?
O6 C23 C24 F6 -54.5(6) . . . . ?
C22 C23 C24 F6 126.5(5) . . . . ?
O6 C23 C22 C21 -1.6(7) . . . . ?
C24 C23 C22 C21 177.2(4) . . . . ?
Gd1 O5 C21 C22 14.5(6) . . . . ?
Gd1 O5 C21 C20 -167.1(2) . . . . ?
C23 C22 C21 O5 1.7(6) . . . . ?
C23 C22 C21 C20 -176.7(4) . . . . ?
O5 C21 C20 F3 157.2(4) . . . . ?
C22 C21 C20 F3 -24.2(6) . . . . ?
O5 C21 C20 F2 29.2(5) . . . . ?
C22 C21 C20 F2 -152.2(4) . . . . ?
O5 C21 C20 F1 -83.5(5) . . . . ?
C22 C21 C20 F1 95.1(5) . . . . ?
Ni1 O9 C30 O10 -1.9(5) . . . . ?
Ni1 O9 C30 C31 177.99(18) . . . . ?
Gd1 O10 C30 O9 -1.4(5) . . . . ?
Gd1 O10 C30 C31 178.7(2) . . . . ?
C7 N1 C9 C10 138.8(3) . . . . ?
Ni1 N1 C9 C10 -44.3(3) . . . . ?
N1 C9 C10 C11 65.6(4) . . . . ?
C12 N2 C11 C10 -132.0(3) . . . . ?
Ni1 N2 C11 C10 51.6(3) . . . . ?
C9 C10 C11 N2 -69.9(3) . . . . ?
C11 N2 C12 C13 -177.0(3) . . . . ?
Ni1 N2 C12 C13 -0.7(4) . . . . ?
N2 C12 C13 C14 -154.4(3) . . . . ?
N2 C12 C13 C18 25.0(5) . . . . ?
C18 C13 C14 C15 -1.6(5) . . . . ?
C12 C13 C14 C15 177.8(3) . . . . ?
C13 C14 C15 C16 3.5(6) . . . . ?
C14 C15 C16 C17 -1.0(6) . . . . ?
C15 C16 C17 O4 178.0(3) . . . . ?
C15 C16 C17 C18 -3.5(5) . . . . ?
C19 O4 C17 C16 -2.2(5) . . . . ?
Gd1 O4 C17 C16 170.7(3) . . . . ?
C19 O4 C17 C18 179.2(3) . . . . ?
Gd1 O4 C17 C18 -7.9(3) . . . . ?
Ni1 O2 C18 C17 143.1(2) . . . . ?
Gd1 O2 C18 C17 2.7(4) . . . . ?
Ni1 O2 C18 C13 -36.6(3) . . . . ?
Gd1 O2 C18 C13 -177.1(2) . . . . ?
C16 C17 C18 O2 -174.4(3) . . . . ?
O4 C17 C18 O2 4.2(4) . . . . ?
C16 C17 C18 C13 5.3(4) . . . . ?
O4 C17 C18 C13 -176.0(3) . . . . ?
C14 C13 C18 O2 177.1(3) . . . . ?
C12 C13 C18 O2 -2.4(5) . . . . ?
C14 C13 C18 C17 -2.7(4) . . . . ?
C12 C13 C18 C17 177.9(3) . . . . ?
C9 N1 C7 C3 168.3(3) . . . . ?
Ni1 N1 C7 C3 -8.5(4) . . . . ?
C2 C3 C7 N1 170.9(3) . . . . ?
C4 C3 C7 N1 -17.7(5) . . . . ?
C4 C3 C2 C1 -1.1(5) . . . . ?
C7 C3 C2 C1 170.7(3) . . . . ?
C3 C2 C1 C6 -5.0(5) . . . . ?
C2 C1 C6 C5 3.6(5) . . . . ?
C1 C6 C5 O3 -176.6(3) . . . . ?
C1 C6 C5 C4 3.9(5) . . . . ?
C8 O3 C5 C6 16.3(5) . . . . ?
Gd1 O3 C5 C6 -163.5(3) . . . . ?
C8 O3 C5 C4 -164.2(3) . . . . ?
Gd1 O3 C5 C4 16.1(3) . . . . ?
O1 C4 C5 C6 172.0(3) . . . . ?
C3 C4 C5 C6 -9.9(4) . . . . ?
O1 C4 C5 O3 -7.6(4) . . . . ?
C3 C4 C5 O3 170.6(2) . . . . ?
Gd1 O8 C26 C27 -7.6(7) . . . . ?
Gd1 O8 C26 C25 172.6(4) . . . . ?
O8 C26 C27 C28 -2.9(8) . . . . ?
C25 C26 C27 C28 176.9(5) . . . . ?
C26 C27 C28 O7 2.2(7) . . . . ?
C26 C27 C28 C29 -178.3(4) . . . . ?
O7 C28 C29 F8 7.0(5) . . . . ?
C27 C28 C29 F8 -172.5(4) . . . . ?
O7 C28 C29 F9 129.5(4) . . . . ?
C27 C28 C29 F9 -50.1(5) . . . . ?
O7 C28 C29 F7 -111.3(4) . . . . ?
C27 C28 C29 F7 69.2(5) . . . . ?
C27 C28 O7 Gd1 8.8(6) . . . . ?
C29 C28 O7 Gd1 -170.7(2) . . . . ?
O9 C30 C31 C32 12.6(4) . . . . ?
O10 C30 C31 C32 -167.5(3) . . . . ?
O9 C30 C31 C33 -165.2(3) . . . . ?
O10 C30 C31 C33 14.7(4) . . . . ?
C33 C31 C32 C34 -0.5(5) . . . . ?
C30 C31 C32 C34 -178.3(3) . . . . ?
C32 C31 C33 C35 -0.8(5) . . . . ?
C30 C31 C33 C35 177.0(3) . . . . ?
C31 C32 C34 N3 0.7(5) . . . . ?
C31 C33 C35 N3 2.0(6) . . . . ?
C33 C35 N3 C34 -1.8(5) . . . . ?
C33 C35 N3 Ni1 174.0(3) . . . 8_656 ?
C32 C34 N3 C35 0.4(5) . . . . ?
C32 C34 N3 Ni1 -175.3(2) . . . 8_656 ?
O8 C26 C25 F10B -51.8(7) . . . . ?
C27 C26 C25 F10B 128.3(5) . . . . ?
O8 C26 C25 F11A 123.9(10) . . . . ?
C27 C26 C25 F11A -55.9(12) . . . . ?
O8 C26 C25 F10A 4.7(16) . . . . ?
C27 C26 C25 F10A -175.1(13) . . . . ?
O8 C26 C25 F12A -121.3(11) . . . . ?
C27 C26 C25 F12A 58.9(12) . . . . ?
O8 C26 C25 F12B -178.6(6) . . . . ?
C27 C26 C25 F12B 1.6(9) . . . . ?
O8 C26 C25 F11B 60.8(6) . . . . ?
C27 C26 C25 F11B -119.0(5) . . . . ?

_refine_diff_density_max         1.832
_refine_diff_density_min         -1.654
_refine_diff_density_rms         0.114

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1471732'
_audit_update_record             
;
2016-03-31 deposited with the CCDC.
2016-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H26 Dy F12 N3 Ni O10'
_chemical_formula_sum            'C35 H26 Dy F12 N3 Ni O10'
_chemical_formula_weight         1097.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.2350(11)
_cell_length_b                   15.8583(11)
_cell_length_c                   28.0209(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8103.0(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    922
_cell_measurement_theta_min      3.4147
_cell_measurement_theta_max      29.9130

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_F_000             4312
_exptl_transmission_factor_min   0.5980
_exptl_transmission_factor_max   0.7461
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.138
_exptl_absorpt_coefficient_mu    2.408
_shelx_estimated_absorpt_T_min   0.496
_shelx_estimated_absorpt_T_max   0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
'SADABS V2014/5 (Bruker AXS Inc.)'
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            173071
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.234
_diffrn_reflns_theta_max         30.750
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12061
_reflns_number_gt                9226
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_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)+(0.0309P)²+25.3250P] 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         12061
_refine_ls_number_parameters     559
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0849
_refine_ls_wR_factor_gt          0.0741
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.005
_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 0.51992(2) 0.70143(2) 0.63627(2) 0.01824(4) Uani 1 1 d . . . . .
Ni1 Ni 0.53426(2) 0.65405(2) 0.75538(2) 0.01619(8) Uani 1 1 d . . . . .
O1 O 0.54023(11) 0.59526(13) 0.69161(7) 0.0186(4) Uani 1 1 d . . . . .
O2 O 0.54041(10) 0.75717(13) 0.71143(8) 0.0211(4) Uani 1 1 d . . . . .
O5 O 0.65107(11) 0.67469(14) 0.61850(7) 0.0235(4) Uani 1 1 d . . . . .
O3 O 0.55308(12) 0.54497(14) 0.60525(8) 0.0266(5) Uani 1 1 d . . . . .
O9 O 0.42184(10) 0.65679(14) 0.75248(7) 0.0209(4) Uani 1 1 d . . . . .
O7 O 0.42958(12) 0.64657(15) 0.58239(8) 0.0279(5) Uani 1 1 d . . . . .
O4 O 0.60649(12) 0.83854(15) 0.64546(8) 0.0282(5) Uani 1 1 d . . . . .
O10 O 0.40796(11) 0.68459(15) 0.67415(8) 0.0264(5) Uani 1 1 d . . . . .
O6 O 0.54860(12) 0.73442(17) 0.55534(8) 0.0330(5) Uani 1 1 d . . . . .
N2 N 0.52404(13) 0.73000(18) 0.81290(9) 0.0229(5) Uani 1 1 d . . . . .
O8 O 0.44718(13) 0.81941(15) 0.61545(9) 0.0323(5) Uani 1 1 d . . . . .
N3 N 0.15142(12) 0.65333(16) 0.73517(9) 0.0189(5) Uani 1 1 d . . . . .
N1 N 0.52661(13) 0.54331(16) 0.79003(9) 0.0208(5) Uani 1 1 d . . . . .
F7 F 0.34468(16) 0.53998(18) 0.53918(12) 0.0700(9) Uani 1 1 d . . . . .
C31 C 0.30267(14) 0.66571(19) 0.72198(10) 0.0190(5) Uani 1 1 d . . . . .
F9 F 0.3224(2) 0.6384(2) 0.49154(10) 0.0922(12) Uani 1 1 d . . . . .
F6 F 0.5141(2) 0.7047(3) 0.46240(11) 0.0989(14) Uani 1 1 d . . . . .
C32 C 0.27240(15) 0.6663(2) 0.76685(11) 0.0231(6) Uani 1 1 d . . . . .
H32 H 0.3024 0.6704 0.7936 0.028 Uiso 1 1 calc R U . . .
F1 F 0.77209(18) 0.5827(3) 0.62526(12) 0.0910(13) Uani 1 1 d . . . . .
C34 C 0.25586(16) 0.6588(3) 0.68345(11) 0.0311(8) Uani 1 1 d . . . . .
H34 H 0.2741 0.6588 0.6525 0.037 Uiso 1 1 calc R U . . .
C2 C 0.61694(18) 0.3858(2) 0.71457(14) 0.0320(7) Uani 1 1 d . . . . .
H2 H 0.6275 0.3489 0.7394 0.038 Uiso 1 1 calc R U . . .
C30 C 0.38481(14) 0.66948(19) 0.71553(11) 0.0203(6) Uani 1 1 d . . . . .
C9 C 0.48695(17) 0.5391(2) 0.83572(11) 0.0284(7) Uani 1 1 d . . . . .
H9A H 0.4987 0.4862 0.8513 0.034 Uiso 1 1 calc R U . . .
H9B H 0.4347 0.5392 0.8293 0.034 Uiso 1 1 calc R U . . .
C4 C 0.56678(15) 0.51852(18) 0.68650(11) 0.0192(5) Uani 1 1 d . . . . .
C3 C 0.58134(16) 0.46263(19) 0.72467(11) 0.0229(6) Uani 1 1 d . . . . .
C18 C 0.62317(16) 0.86441(19) 0.69152(12) 0.0262(7) Uani 1 1 d . . . . .
C21 C 0.68710(17) 0.6643(2) 0.58131(11) 0.0262(6) Uani 1 1 d . . . . .
C11 C 0.48114(17) 0.6992(2) 0.85345(11) 0.0289(7) Uani 1 1 d . . . . .
H11A H 0.4297 0.6979 0.8446 0.035 Uiso 1 1 calc R U . . .
H11B H 0.4864 0.7383 0.8798 0.035 Uiso 1 1 calc R U . . .
C5 C 0.57964(16) 0.49027(19) 0.63944(11) 0.0233(6) Uani 1 1 d . . . . .
C33 C 0.19710(15) 0.6606(2) 0.77215(11) 0.0235(6) Uani 1 1 d . . . . .
H33 H 0.1775 0.6619 0.8028 0.028 Uiso 1 1 calc R U . . .
C17 C 0.58327(15) 0.81985(18) 0.72634(12) 0.0218(6) Uani 1 1 d . . . . .
C10 C 0.50450(17) 0.6113(2) 0.86987(11) 0.0291(7) Uani 1 1 d . . . . .
H10A H 0.5570 0.6119 0.8754 0.035 Uiso 1 1 calc R U . . .
H10B H 0.4810 0.5997 0.9002 0.035 Uiso 1 1 calc R U . . .
C16 C 0.59123(17) 0.8436(2) 0.77469(13) 0.0278(7) Uani 1 1 d . . . . .
F8 F 0.25491(15) 0.6218(2) 0.55185(14) 0.0977(14) Uani 1 1 d . . . . .
F5 F 0.6251(2) 0.7180(4) 0.44250(10) 0.130(2) Uani 1 1 d . . . . .
F3 F 0.79304(19) 0.5949(3) 0.55171(11) 0.1171(18) Uani 1 1 d . . . . .
C12 C 0.55042(18) 0.8045(2) 0.81371(12) 0.0292(7) Uani 1 1 d . . . . .
H12 H 0.5431 0.8363 0.8412 0.035 Uiso 1 1 calc R U . . .
C7 C 0.55242(16) 0.4746(2) 0.77291(11) 0.0249(6) Uani 1 1 d . . . . .
H7 H 0.5528 0.4279 0.7930 0.030 Uiso 1 1 calc R U . . .
C35 C 0.18148(16) 0.6520(3) 0.69168(11) 0.0315(8) Uani 1 1 d . . . . .
H35 H 0.1506 0.6460 0.6655 0.038 Uiso 1 1 calc R U . . .
F2 F 0.80949(17) 0.6943(3) 0.59888(19) 0.1111(15) Uani 1 1 d . . . . .
C15 C 0.6411(2) 0.9085(2) 0.78626(15) 0.0396(9) Uani 1 1 d . . . . .
H15 H 0.6457 0.9259 0.8178 0.048 Uiso 1 1 calc R U . . .
C19 C 0.67415(19) 0.9251(2) 0.70362(15) 0.0355(8) Uani 1 1 d . . . . .
H19 H 0.7021 0.9515 0.6802 0.043 Uiso 1 1 calc R U . . .
C1 C 0.6364(2) 0.3642(2) 0.66882(14) 0.0357(8) Uani 1 1 d . . . . .
H1 H 0.6634 0.3153 0.6633 0.043 Uiso 1 1 calc R U . . .
C26 C 0.37326(18) 0.6789(2) 0.56587(12) 0.0309(7) Uani 1 1 d . . . . .
C23 C 0.59745(19) 0.7162(3) 0.52580(12) 0.0339(8) Uani 1 1 d . . . . .
C6 C 0.61594(19) 0.4153(2) 0.63068(13) 0.0311(7) Uani 1 1 d . . . . .
H6 H 0.6266 0.3992 0.5995 0.037 Uiso 1 1 calc R U . . .
C22 C 0.6657(2) 0.6816(3) 0.53428(12) 0.0382(9) Uani 1 1 d . . . . .
H22 H 0.6972 0.6700 0.5090 0.046 Uiso 1 1 calc R U . . .
F4 F 0.5688(3) 0.8196(3) 0.46912(12) 0.1110(15) Uani 1 1 d . . . . .
C14 C 0.6830(2) 0.9464(2) 0.75169(16) 0.0435(9) Uani 1 1 d . . . . .
H14 H 0.7177 0.9866 0.7603 0.052 Uiso 1 1 calc R U . . .
C27 C 0.3488(2) 0.7614(3) 0.56955(15) 0.0444(10) Uani 1 1 d . . . . .
H27 H 0.3041 0.7755 0.5556 0.053 Uiso 1 1 calc R U . . .
C8 C 0.5449(3) 0.5115(3) 0.55819(13) 0.0443(10) Uani 1 1 d . . . . .
H8A H 0.5924 0.5040 0.5440 0.066 Uiso 1 1 calc R U . . .
H8B H 0.5166 0.5498 0.5391 0.066 Uiso 1 1 calc R U . . .
H8C H 0.5202 0.4581 0.5598 0.066 Uiso 1 1 calc R U . . .
C13 C 0.6436(2) 0.8822(3) 0.60771(15) 0.0441(10) Uani 1 1 d . . . . .
H13A H 0.6377 0.9419 0.6119 0.066 Uiso 1 1 calc R U . . .
H13B H 0.6231 0.8657 0.5776 0.066 Uiso 1 1 calc R U . . .
H13C H 0.6948 0.8683 0.6084 0.066 Uiso 1 1 calc R U . . .
C25 C 0.3232(2) 0.6184(3) 0.53743(15) 0.0439(10) Uani 1 1 d . . . . .
C20 C 0.7650(2) 0.6311(3) 0.58821(13) 0.0407(9) Uani 1 1 d . . . . .
C28 C 0.3877(2) 0.8237(3) 0.59306(16) 0.0427(9) Uani 1 1 d . . . . .
C24 C 0.5768(2) 0.7390(4) 0.47426(14) 0.0545(12) Uani 1 1 d . . . . .
C29 C 0.3547(3) 0.9114(4) 0.5914(3) 0.103(2) Uani 1 1 d D U . . .
F10A F 0.3389(7) 0.9267(7) 0.6388(4) 0.1045(13) Uani 0.389(11) 1 d D U P A 1
F11B F 0.2850(6) 0.9250(8) 0.5782(6) 0.1045(13) Uani 0.389(11) 1 d D U P A 1
F12A F 0.3909(6) 0.9790(6) 0.5794(5) 0.1045(13) Uani 0.389(11) 1 d D U P A 1
F10B F 0.3541(5) 0.9564(5) 0.6299(3) 0.1045(13) Uani 0.611(11) 1 d D U P A 2
F11A F 0.2964(5) 0.9150(5) 0.5632(4) 0.1045(13) Uani 0.611(11) 1 d D U P A 2
F12B F 0.4083(4) 0.9588(4) 0.5647(3) 0.1045(13) Uani 0.611(11) 1 d D U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O2 2.315(2) . ?
Dy1 O10 2.317(2) . ?
Dy1 O1 2.319(2) . ?
Dy1 O8 2.367(2) . ?
Dy1 O6 2.385(2) . ?
Dy1 O7 2.398(2) . ?
Dy1 O5 2.479(2) . ?
Dy1 O3 2.698(2) . ?
Dy1 O4 2.699(2) . ?
Dy1 Ni1 3.4313(4) . ?
Ni1 N1 2.012(3) . ?
Ni1 O1 2.019(2) . ?
Ni1 N2 2.021(3) . ?
Ni1 O2 2.050(2) . ?
Ni1 O9 2.0521(19) . ?
Ni1 N3 2.153(2) 6_657 ?
O1 C4 1.318(3) . ?
O2 C17 1.332(3) . ?
O5 C21 1.243(4) . ?
O3 C5 1.380(4) . ?
O3 C8 1.430(4) . ?
O9 C30 1.252(3) . ?
O7 C26 1.238(4) . ?
O4 C18 1.388(4) . ?
O4 C13 1.434(4) . ?
O10 C30 1.257(4) . ?
O6 C23 1.250(4) . ?
N2 C12 1.276(4) . ?
N2 C11 1.463(4) . ?
O8 C28 1.255(4) . ?
N3 C33 1.334(4) . ?
N3 C35 1.336(4) . ?
N3 Ni1 2.153(2) 6_557 ?
N1 C7 1.281(4) . ?
N1 C9 1.472(4) . ?
F7 C25 1.305(5) . ?
C31 C32 1.373(4) . ?
C31 C34 1.381(4) . ?
C31 C30 1.510(4) . ?
F9 C25 1.324(5) . ?
F6 C24 1.309(5) . ?
C32 C33 1.384(4) . ?
C32 H32 0.9300 . ?
F1 C20 1.298(5) . ?
C34 C35 1.380(4) . ?
C34 H34 0.9300 . ?
C2 C1 1.374(5) . ?
C2 C3 1.410(4) . ?
C2 H2 0.9300 . ?
C9 C10 1.526(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C4 C5 1.412(4) . ?
C4 C3 1.414(4) . ?
C3 C7 1.463(4) . ?
C18 C19 1.381(4) . ?
C18 C17 1.407(4) . ?
C21 C22 1.402(5) . ?
C21 C20 1.527(5) . ?
C11 C10 1.529(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C5 C6 1.383(4) . ?
C33 H33 0.9300 . ?
C17 C16 1.414(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C16 C15 1.411(5) . ?
C16 C12 1.461(5) . ?
F8 C25 1.310(5) . ?
F5 C24 1.295(6) . ?
F3 C20 1.280(5) . ?
C12 H12 0.9300 . ?
C7 H7 0.9300 . ?
C35 H35 0.9300 . ?
F2 C20 1.324(5) . ?
C15 C14 1.372(6) . ?
C15 H15 0.9300 . ?
C19 C14 1.398(6) . ?
C19 H19 0.9300 . ?
C1 C6 1.393(5) . ?
C1 H1 0.9300 . ?
C26 C27 1.386(6) . ?
C26 C25 1.545(5) . ?
C23 C22 1.380(5) . ?
C23 C24 1.536(5) . ?
C6 H6 0.9300 . ?
C22 H22 0.9300 . ?
F4 C24 1.295(7) . ?
C14 H14 0.9300 . ?
C27 C28 1.384(6) . ?
C27 H27 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C28 C29 1.515(6) . ?
C29 F10B 1.293(9) . ?
C29 F12A 1.303(11) . ?
C29 F11A 1.327(7) . ?
C29 F11B 1.342(10) . ?
C29 F10A 1.381(11) . ?
C29 F12B 1.442(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Dy1 O10 76.66(7) . . ?
O2 Dy1 O1 69.08(7) . . ?
O10 Dy1 O1 75.56(7) . . ?
O2 Dy1 O8 90.73(8) . . ?
O10 Dy1 O8 73.15(9) . . ?
O1 Dy1 O8 145.93(8) . . ?
O2 Dy1 O6 138.24(8) . . ?
O10 Dy1 O6 130.86(8) . . ?
O1 Dy1 O6 139.47(8) . . ?
O8 Dy1 O6 73.45(9) . . ?
O2 Dy1 O7 145.32(7) . . ?
O10 Dy1 O7 68.97(8) . . ?
O1 Dy1 O7 105.50(8) . . ?
O8 Dy1 O7 75.32(8) . . ?
O6 Dy1 O7 68.39(8) . . ?
O2 Dy1 O5 95.30(7) . . ?
O10 Dy1 O5 157.28(8) . . ?
O1 Dy1 O5 81.73(7) . . ?
O8 Dy1 O5 128.79(8) . . ?
O6 Dy1 O5 68.60(7) . . ?
O7 Dy1 O5 118.31(7) . . ?
O2 Dy1 O3 127.46(7) . . ?
O10 Dy1 O3 103.83(8) . . ?
O1 Dy1 O3 60.78(7) . . ?
O8 Dy1 O3 140.66(8) . . ?
O6 Dy1 O3 81.16(8) . . ?
O7 Dy1 O3 67.51(7) . . ?
O5 Dy1 O3 64.01(7) . . ?
O2 Dy1 O4 60.73(7) . . ?
O10 Dy1 O4 124.37(8) . . ?
O1 Dy1 O4 115.32(7) . . ?
O8 Dy1 O4 73.41(8) . . ?
O6 Dy1 O4 77.63(8) . . ?
O7 Dy1 O4 138.95(7) . . ?
O5 Dy1 O4 65.97(7) . . ?
O3 Dy1 O4 129.83(7) . . ?
O2 Dy1 Ni1 35.52(5) . . ?
O10 Dy1 Ni1 66.18(5) . . ?
O1 Dy1 Ni1 34.74(5) . . ?
O8 Dy1 Ni1 117.10(7) . . ?
O6 Dy1 Ni1 162.96(6) . . ?
O7 Dy1 Ni1 125.83(6) . . ?
O5 Dy1 Ni1 94.84(5) . . ?
O3 Dy1 Ni1 95.45(5) . . ?
O4 Dy1 Ni1 92.24(5) . . ?
N1 Ni1 O1 91.60(9) . . ?
N1 Ni1 N2 97.42(11) . . ?
O1 Ni1 N2 170.54(10) . . ?
N1 Ni1 O2 171.92(9) . . ?
O1 Ni1 O2 80.42(8) . . ?
N2 Ni1 O2 90.50(10) . . ?
N1 Ni1 O9 88.18(9) . . ?
O1 Ni1 O9 91.63(8) . . ?
N2 Ni1 O9 85.81(9) . . ?
O2 Ni1 O9 90.80(8) . . ?
N1 Ni1 N3 90.28(9) . 6_657 ?
O1 Ni1 N3 93.03(9) . 6_657 ?
N2 Ni1 N3 89.81(9) . 6_657 ?
O2 Ni1 N3 91.36(9) . 6_657 ?
O9 Ni1 N3 175.13(9) . 6_657 ?
N1 Ni1 Dy1 130.95(7) . . ?
O1 Ni1 Dy1 40.89(6) . . ?
N2 Ni1 Dy1 129.66(8) . . ?
O2 Ni1 Dy1 40.99(6) . . ?
O9 Ni1 Dy1 83.15(6) . . ?
N3 Ni1 Dy1 101.32(7) 6_657 . ?
C4 O1 Ni1 122.86(18) . . ?
C4 O1 Dy1 131.05(18) . . ?
Ni1 O1 Dy1 104.37(9) . . ?
C17 O2 Ni1 116.04(19) . . ?
C17 O2 Dy1 131.71(19) . . ?
Ni1 O2 Dy1 103.48(9) . . ?
C21 O5 Dy1 134.5(2) . . ?
C5 O3 C8 116.3(3) . . ?
C5 O3 Dy1 115.67(17) . . ?
C8 O3 Dy1 128.0(2) . . ?
C30 O9 Ni1 125.09(18) . . ?
C26 O7 Dy1 130.9(2) . . ?
C18 O4 C13 116.1(3) . . ?
C18 O4 Dy1 117.06(18) . . ?
C13 O4 Dy1 126.5(2) . . ?
C30 O10 Dy1 137.79(18) . . ?
C23 O6 Dy1 137.3(2) . . ?
C12 N2 C11 119.8(3) . . ?
C12 N2 Ni1 122.1(2) . . ?
C11 N2 Ni1 118.0(2) . . ?
C28 O8 Dy1 130.6(2) . . ?
C33 N3 C35 117.0(2) . . ?
C33 N3 Ni1 121.58(19) . 6_557 ?
C35 N3 Ni1 121.28(19) . 6_557 ?
C7 N1 C9 117.9(3) . . ?
C7 N1 Ni1 122.5(2) . . ?
C9 N1 Ni1 119.6(2) . . ?
C32 C31 C34 117.9(3) . . ?
C32 C31 C30 120.5(3) . . ?
C34 C31 C30 121.5(3) . . ?
C31 C32 C33 119.8(3) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C35 C34 C31 118.9(3) . . ?
C35 C34 H34 120.6 . . ?
C31 C34 H34 120.6 . . ?
C1 C2 C3 121.5(3) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
O9 C30 O10 127.7(3) . . ?
O9 C30 C31 115.4(3) . . ?
O10 C30 C31 116.8(3) . . ?
N1 C9 C10 114.1(3) . . ?
N1 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
N1 C9 H9B 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
O1 C4 C5 117.1(3) . . ?
O1 C4 C3 124.4(3) . . ?
C5 C4 C3 118.4(3) . . ?
C2 C3 C4 118.5(3) . . ?
C2 C3 C7 117.6(3) . . ?
C4 C3 C7 123.4(3) . . ?
C19 C18 O4 125.6(3) . . ?
C19 C18 C17 121.9(3) . . ?
O4 C18 C17 112.5(3) . . ?
O5 C21 C22 128.0(3) . . ?
O5 C21 C20 115.5(3) . . ?
C22 C21 C20 116.5(3) . . ?
N2 C11 C10 112.9(3) . . ?
N2 C11 H11A 109.0 . . ?
C10 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
O3 C5 C6 125.8(3) . . ?
O3 C5 C4 113.0(3) . . ?
C6 C5 C4 121.2(3) . . ?
N3 C33 C32 122.8(3) . . ?
N3 C33 H33 118.6 . . ?
C32 C33 H33 118.6 . . ?
O2 C17 C18 117.4(3) . . ?
O2 C17 C16 124.1(3) . . ?
C18 C17 C16 118.5(3) . . ?
C9 C10 C11 115.9(3) . . ?
C9 C10 H10A 108.3 . . ?
C11 C10 H10A 108.3 . . ?
C9 C10 H10B 108.3 . . ?
C11 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
C15 C16 C17 118.7(3) . . ?
C15 C16 C12 117.8(3) . . ?
C17 C16 C12 123.5(3) . . ?
N2 C12 C16 124.9(3) . . ?
N2 C12 H12 117.6 . . ?
C16 C12 H12 117.6 . . ?
N1 C7 C3 126.1(3) . . ?
N1 C7 H7 117.0 . . ?
C3 C7 H7 117.0 . . ?
N3 C35 C34 123.7(3) . . ?
N3 C35 H35 118.2 . . ?
C34 C35 H35 118.2 . . ?
C14 C15 C16 121.1(4) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C18 C19 C14 118.9(3) . . ?
C18 C19 H19 120.6 . . ?
C14 C19 H19 120.6 . . ?
C2 C1 C6 120.1(3) . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
O7 C26 C27 129.1(3) . . ?
O7 C26 C25 115.2(3) . . ?
C27 C26 C25 115.7(3) . . ?
O6 C23 C22 128.3(3) . . ?
O6 C23 C24 113.2(3) . . ?
C22 C23 C24 118.4(3) . . ?
C5 C6 C1 119.5(3) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
C23 C22 C21 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C15 C14 C19 120.7(3) . . ?
C15 C14 H14 119.7 . . ?
C19 C14 H14 119.7 . . ?
C28 C27 C26 123.0(3) . . ?
C28 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
F7 C25 F8 108.2(4) . . ?
F7 C25 F9 105.5(4) . . ?
F8 C25 F9 106.2(4) . . ?
F7 C25 C26 113.3(3) . . ?
F8 C25 C26 112.1(3) . . ?
F9 C25 C26 111.0(4) . . ?
F3 C20 F1 109.5(4) . . ?
F3 C20 F2 106.0(4) . . ?
F1 C20 F2 101.9(4) . . ?
F3 C20 C21 115.2(3) . . ?
F1 C20 C21 113.5(3) . . ?
F2 C20 C21 109.7(3) . . ?
O8 C28 C27 130.0(4) . . ?
O8 C28 C29 114.1(4) . . ?
C27 C28 C29 115.9(3) . . ?
F5 C24 F4 104.7(4) . . ?
F5 C24 F6 108.2(5) . . ?
F4 C24 F6 106.4(5) . . ?
F5 C24 C23 114.8(4) . . ?
F4 C24 C23 111.4(4) . . ?
F6 C24 C23 110.8(3) . . ?
F10B C29 F11A 117.8(6) . . ?
F12A C29 F11B 106.0(9) . . ?
F12A C29 F10A 102.1(7) . . ?
F11B C29 F10A 92.3(10) . . ?
F10B C29 F12B 98.7(6) . . ?
F11A C29 F12B 102.2(8) . . ?
F10B C29 C28 118.9(6) . . ?
F12A C29 C28 124.2(7) . . ?
F11A C29 C28 112.1(5) . . ?
F11B C29 C28 122.2(7) . . ?
F10A C29 C28 102.4(6) . . ?
F12B C29 C28 103.0(5) . . ?

_refine_diff_density_max         1.409
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.119

