#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:18:44 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185208 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/51/7225146.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7225146
loop_
_publ_author_name
'Patrascu, Andrei A.'
'Calancea, Sergiu'
'Cassaro, Rafael A. Allão'
'Soriano, Stéphane'
'Madalan, Augustin M.'
'Maxim, Catalin'
'Novak, Miguel A.'
'Vaz, Maria G. F.'
'Andruh, Marius'
_publ_section_title
;
 One-dimensional coordination polymers constructed from binuclear 3d--4f
 nodes and isonicotinato spacer
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              4779
_journal_paper_doi               10.1039/C6CE00729E
_journal_volume                  18
_journal_year                    2016
_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
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-31 deposited with the CCDC.
2016-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.2485(6)
_cell_length_b                   15.8544(6)
_cell_length_c                   28.0187(9)
_cell_measurement_reflns_used    415
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.9848
_cell_measurement_theta_min      1.9107
_cell_volume                     8106.3(5)
_computing_cell_refinement       'APEX3 v2015.5-2 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc.,2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            171233
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.806
_diffrn_reflns_theta_min         2.238
_exptl_absorpt_coefficient_mu    2.200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4296
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.303
_exptl_crystal_size_min          0.255
_exptl_transmission_factor_max   0.7461
_exptl_transmission_factor_min   0.5980
_refine_diff_density_max         1.832
_refine_diff_density_min         -1.654
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         12061
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0317P)²+36.6778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0884
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9924
_reflns_number_total             12061
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00729e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7225145--7225147.cif.'
_cod_database_code               7225146
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.540
_shelx_estimated_absorpt_t_max   0.604
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'
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
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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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_4
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) .
