#------------------------------------------------------------------------------
#$Date: 2019-11-23 14:01:28 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/90/4349011.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_4349011
loop_
_publ_author_name
'Mukherjee, Soumya'
'Lu, Jingjing'
'Velmurugan, Gunasekaran'
'Singh, Shweta'
'Rajaraman, Gopalan'
'Tang, Jinkui'
'Ghosh, Sujit K.'
_publ_section_title
;
 Influence of Tuned Linker Functionality on Modulation of Magnetic
 Properties and Relaxation Dynamics in a Family of Six Isotypic
 Ln₂ (Ln = Dy and Gd) Complexes.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11283
_journal_page_last               11298
_journal_paper_doi               10.1021/acs.inorgchem.6b01863
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C48 H52 Gd2 N2 O14'
_chemical_formula_sum            'C48 H52 Gd2 N2 O14'
_chemical_formula_weight         1195.40
_chemical_name_common            Compound1b
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 119.316(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.745(6)
_cell_length_b                   15.930(5)
_cell_length_c                   18.388(6)
_cell_measurement_reflns_used    7596
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.85
_cell_measurement_theta_min      2.49
_cell_volume                     4788(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48316
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.629
_diffrn_reflns_theta_min         1.246
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.814
_exptl_absorpt_correction_T_max  0.7654
_exptl_absorpt_correction_T_min  0.7045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'multi-scan absorption'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_description       Rod
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.755
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         11985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.156
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0227P)²+5.3496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0739
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9072
_reflns_number_total             11985
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b01863_si_003.cif
_cod_data_source_block           Compound1b
_cod_original_cell_volume        4787(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4349011
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C38 C 1.1921(2) 0.3990(2) 0.5751(2) 0.0203(8) Uani 1 1 d . .
C39 C 1.2534(2) 0.3396(2) 0.6120(3) 0.0258(9) Uani 1 1 d . .
H30 H 1.3024 0.3455 0.6111 0.031 Uiso 1 1 calc R U
C19 C 0.4322(2) -0.1339(2) 0.3256(3) 0.0206(8) Uani 1 1 d . .
C18 C 0.3838(3) -0.1655(3) 0.2462(3) 0.0278(9) Uani 1 1 d . .
H12 H 0.4029 -0.2080 0.2256 0.033 Uiso 1 1 calc R U
C17 C 0.3060(3) -0.1322(3) 0.1981(3) 0.0322(10) Uani 1 1 d . .
H11 H 0.2725 -0.1534 0.1449 0.039 Uiso 1 1 calc R U
C14 C 0.2302(2) 0.0690(3) 0.2943(3) 0.0271(9) Uani 1 1 d . .
H15 H 0.2304 0.0926 0.2464 0.041 Uiso 1 1 calc R U
H13 H 0.2235 0.1131 0.3261 0.041 Uiso 1 1 calc R U
H14 H 0.1858 0.0299 0.2764 0.041 Uiso 1 1 calc R U
C36 C 0.7276(2) 0.5141(3) 0.4644(3) 0.0318(10) Uani 1 1 d . .
H48A H 0.7169 0.5591 0.4925 0.048 Uiso 1 1 calc R U
H48B H 0.7306 0.4621 0.4921 0.048 Uiso 1 1 calc R U
H48C H 0.6843 0.5112 0.4076 0.048 Uiso 1 1 calc R U
Gd1 Gd 0.41494(2) 0.08082(2) 0.48253(2) 0.01811(5) Uani 1 1 d . .
Gd2 Gd 0.93526(2) 0.44281(2) 0.54120(2) 0.01856(5) Uani 1 1 d . .
O1 O 0.30632(15) 0.02632(16) 0.34518(16) 0.0221(6) Uani 1 1 d . .
O8 O 0.84123(16) 0.34668(17) 0.52202(18) 0.0271(6) Uani 1 1 d . .
O9 O 0.99411(17) 0.55537(18) 0.63145(19) 0.0291(7) Uani 1 1 d . .
O13 O 0.92032(17) 0.36576(17) 0.42147(18) 0.0295(7) Uani 1 1 d . .
O2 O 0.45012(15) -0.04250(15) 0.43497(16) 0.0192(6) Uani 1 1 d . .
O3 O 0.48414(18) 0.12563(18) 0.40489(19) 0.0309(7) Uani 1 1 d . .
O5 O 0.48916(16) 0.16060(16) 0.61811(17) 0.0248(6) Uani 1 1 d . .
O12 O 1.06316(15) 0.45213(16) 0.54689(17) 0.0203(6) Uani 1 1 d . .
O11 O 1.03337(15) 0.32174(16) 0.61531(18) 0.0246(6) Uani 1 1 d . .
O7 O 0.80440(15) 0.52918(17) 0.46610(17) 0.0231(6) Uani 1 1 d . .
O6 O 0.39629(17) -0.01976(17) 0.55997(18) 0.0287(7) Uani 1 1 d . .
C13 C 0.3406(3) -0.0183(3) 0.5850(3) 0.0275(9) Uani 1 1 d . .
C12 C 0.3367(3) -0.0814(3) 0.6353(3) 0.0389(11) Uani 1 1 d . .
H9 H 0.3726 -0.1266 0.6507 0.047 Uiso 1 1 calc R U
C11 C 0.2797(3) -0.0772(3) 0.6627(3) 0.0472(14) Uani 1 1 d . .
H8 H 0.2777 -0.1198 0.6963 0.057 Uiso 1 1 calc R U
C10 C 0.2257(3) -0.0103(4) 0.6407(3) 0.0488(14) Uani 1 1 d . .
H7 H 0.1878 -0.0078 0.6594 0.059 Uiso 1 1 calc R U
C9 C 0.2288(3) 0.0519(3) 0.5912(3) 0.0372(11) Uani 1 1 d . .
H6 H 0.1930 0.0970 0.5769 0.045 Uiso 1 1 calc R U
C8 C 0.2853(2) 0.0490(3) 0.5613(3) 0.0277(9) Uani 1 1 d . .
N1 N 0.2935(2) 0.1112(2) 0.5089(2) 0.0252(8) Uani 1 1 d . .
C7 C 0.2394(3) 0.1704(3) 0.4761(3) 0.0317(10) Uani 1 1 d . .
H5 H 0.1947 0.1670 0.4850 0.038 Uiso 1 1 calc R U
C6 C 0.2404(2) 0.2399(3) 0.4280(3) 0.0296(10) Uani 1 1 d . .
C5 C 0.1724(3) 0.2951(3) 0.3957(3) 0.0393(12) Uani 1 1 d . .
H4 H 0.1285 0.2834 0.4043 0.047 Uiso 1 1 calc R U
C4 C 0.1703(3) 0.3655(3) 0.3519(3) 0.0457(13) Uani 1 1 d . .
H3 H 0.1248 0.4005 0.3306 0.055 Uiso 1 1 calc R U
C3 C 0.2352(3) 0.3850(3) 0.3390(3) 0.0466(13) Uani 1 1 d . .
H2 H 0.2333 0.4331 0.3094 0.056 Uiso 1 1 calc R U
C2 C 0.3017(3) 0.3340(3) 0.3696(3) 0.0378(11) Uani 1 1 d . .
H1 H 0.3456 0.3489 0.3620 0.045 Uiso 1 1 calc R U
C1 C 0.3062(3) 0.2589(3) 0.4127(3) 0.0288(10) Uani 1 1 d . .
O4 O 0.36991(17) 0.21003(17) 0.43807(19) 0.0312(7) Uani 1 1 d . .
C21 C 0.4597(4) 0.1761(4) 0.3350(4) 0.070(2) Uani 1 1 d . .
H17 H 0.4499 0.1418 0.2881 0.106 Uiso 1 1 calc R U
H16 H 0.5019 0.2162 0.3454 0.106 Uiso 1 1 calc R U
H18 H 0.4103 0.2052 0.3232 0.106 Uiso 1 1 calc R U
C20 C 0.4044(2) -0.0703(2) 0.3573(2) 0.0189(8) Uani 1 1 d . .
C15 C 0.3264(2) -0.0377(2) 0.3068(2) 0.0202(8) Uani 1 1 d . .
C16 C 0.2772(3) -0.0681(2) 0.2277(3) 0.0280(9) Uani 1 1 d . .
H10 H 0.2252 -0.0460 0.1945 0.034 Uiso 1 1 calc R U
C22 C 0.4553(3) 0.2274(3) 0.6437(3) 0.0373(11) Uani 1 1 d . .
H22A H 0.4457 0.2080 0.6876 0.056 Uiso 1 1 calc R U
H22B H 0.4046 0.2453 0.5971 0.056 Uiso 1 1 calc R U
H22C H 0.4930 0.2736 0.6635 0.056 Uiso 1 1 calc R U
C35 C 0.8015(2) 0.3114(2) 0.5566(3) 0.0242(9) Uani 1 1 d . .
C30 C 0.8180(2) 0.3316(2) 0.6380(3) 0.0257(9) Uani 1 1 d . .
C31 C 0.7724(3) 0.2926(3) 0.6709(3) 0.0350(11) Uani 1 1 d . .
H26 H 0.7829 0.3068 0.7243 0.042 Uiso 1 1 calc R U
C32 C 0.7134(3) 0.2346(3) 0.6264(3) 0.0389(12) Uani 1 1 d . .
H27 H 0.6837 0.2096 0.6489 0.047 Uiso 1 1 calc R U
C33 C 0.6986(3) 0.2137(3) 0.5479(3) 0.0359(11) Uani 1 1 d . .
H28 H 0.6592 0.1734 0.5177 0.043 Uiso 1 1 calc R U
C34 C 0.7408(2) 0.2511(3) 0.5127(3) 0.0305(10) Uani 1 1 d . .
H29 H 0.7289 0.2361 0.4590 0.037 Uiso 1 1 calc R U
C29 C 0.8808(2) 0.3892(3) 0.6914(3) 0.0281(9) Uani 1 1 d . .
H25 H 0.8842 0.4001 0.7427 0.034 Uiso 1 1 calc R U
N2 N 0.93287(19) 0.4276(2) 0.6768(2) 0.0239(7) Uani 1 1 d . .
C28 C 0.9943(2) 0.4778(3) 0.7411(3) 0.0251(9) Uani 1 1 d . .
C27 C 1.0262(3) 0.4639(3) 0.8250(3) 0.0413(12) Uani 1 1 d . .
H24 H 1.0076 0.4190 0.8434 0.050 Uiso 1 1 calc R U
C26 C 1.0862(3) 0.5167(3) 0.8823(3) 0.0494(14) Uani 1 1 d . .
H23 H 1.1081 0.5070 0.9392 0.059 Uiso 1 1 calc R U
C25 C 1.1130(3) 0.5829(3) 0.8551(3) 0.0477(14) Uani 1 1 d . .
H22 H 1.1520 0.6190 0.8938 0.057 Uiso 1 1 calc R U
C24 C 1.0835(3) 0.5969(3) 0.7721(3) 0.0370(11) Uani 1 1 d . .
H21 H 1.1031 0.6420 0.7549 0.044 Uiso 1 1 calc R U
C23 C 1.0241(2) 0.5442(3) 0.7129(3) 0.0280(10) Uani 1 1 d . .
C49 C 0.9149(3) 0.2769(3) 0.4087(3) 0.0493(14) Uani 1 1 d . .
H36 H 0.9689 0.2534 0.4341 0.074 Uiso 1 1 calc R U
H37 H 0.8871 0.2652 0.3500 0.074 Uiso 1 1 calc R U
H38 H 0.8850 0.2526 0.4335 0.074 Uiso 1 1 calc R U
C37 C 1.1196(2) 0.3915(2) 0.5781(2) 0.0189(8) Uani 1 1 d . .
C42 C 1.1077(2) 0.3210(2) 0.6160(2) 0.0205(8) Uani 1 1 d . .
C43 C 1.0167(3) 0.2504(3) 0.6533(3) 0.0374(12) Uani 1 1 d . .
H34A H 1.0209 0.1997 0.6275 0.054(17) Uani 1 1 calc R .
H35 H 0.9625 0.2551 0.6458 0.082 Uiso 1 1 calc R U
H33 H 1.0557 0.2490 0.7118 0.082 Uiso 1 1 calc R U
C41 C 1.1676(2) 0.2607(2) 0.6527(3) 0.0262(9) Uani 1 1 d . .
H32 H 1.1597 0.2142 0.6785 0.031 Uiso 1 1 calc R U
C40 C 1.2403(2) 0.2710(3) 0.6504(3) 0.0292(10) Uani 1 1 d . .
H31 H 1.2811 0.2306 0.6752 0.035 Uiso 1 1 calc R U
O15 O 0.4744(2) 0.4264(2) 0.6623(3) 0.0608(11) Uani 1 1 d . .
O14 O 0.5665(2) 0.4746(3) 0.6259(3) 0.0687(12) Uani 1 1 d . .
C45 C 0.5526(4) 0.4005(4) 0.5753(5) 0.074(2) Uani 1 1 d . .
H42 H 0.4947 0.3933 0.5367 0.089 Uiso 1 1 calc R U
H43 H 0.5727 0.3509 0.6102 0.089 Uiso 1 1 calc R U
C46 C 0.5228(4) 0.4802(4) 0.6661(4) 0.0549(15) Uani 1 1 d . .
C44 C 0.5986(5) 0.4146(5) 0.5293(5) 0.105(3) Uani 1 1 d . .
H46 H 0.5799 0.4655 0.4975 0.157 Uiso 1 1 calc R U
H44 H 0.5895 0.3683 0.4924 0.157 Uiso 1 1 calc R U
H45 H 0.6560 0.4192 0.5684 0.157 Uiso 1 1 calc R U
C47 C 0.5394(4) 0.5598(4) 0.7126(4) 0.075(2) Uani 1 1 d . .
H40 H 0.5116 0.5599 0.7448 0.113 Uiso 1 1 calc R U
H41 H 0.5202 0.6059 0.6741 0.113 Uiso 1 1 calc R U
H39 H 0.5972 0.5655 0.7493 0.113 Uiso 1 1 calc R U
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'
Gd Gd -0.1653 3.9035 '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
C39 C38 O7 125.5(3) . 3_766
C39 C38 C37 121.0(4) . .
O7 C38 C37 113.5(3) 3_766 .
C38 C39 C40 118.5(4) . .
C38 C39 H30 120.8 . .
C40 C39 H30 120.8 . .
C18 C19 O5 125.6(3) . 3_656
C18 C19 C20 121.4(4) . .
O5 C19 C20 112.9(3) 3_656 .
C19 C18 C17 118.4(4) . .
C19 C18 H12 120.8 . .
C17 C18 H12 120.8 . .
C16 C17 C18 121.4(4) . .
C16 C17 H11 119.3 . .
C18 C17 H11 119.3 . .
O1 C14 H15 109.5 . .
O1 C14 H13 109.5 . .
H15 C14 H13 109.5 . .
O1 C14 H14 109.5 . .
H15 C14 H14 109.5 . .
H13 C14 H14 109.5 . .
O7 C36 H48A 109.5 . .
O7 C36 H48B 109.5 . .
H48A C36 H48B 109.5 . .
O7 C36 H48C 109.5 . .
H48A C36 H48C 109.5 . .
H48B C36 H48C 109.5 . .
O4 Gd1 O6 137.16(10) . .
O4 Gd1 O2 125.73(10) . 3_656
O6 Gd1 O2 81.80(9) . 3_656
O4 Gd1 O2 139.07(10) . .
O6 Gd1 O2 78.67(9) . .
O2 Gd1 O2 67.02(10) 3_656 .
O4 Gd1 O3 74.39(10) . .
O6 Gd1 O3 148.43(9) . .
O2 Gd1 O3 74.82(9) 3_656 .
O2 Gd1 O3 72.86(9) . .
O4 Gd1 O1 88.58(10) . .
O6 Gd1 O1 95.10(10) . .
O2 Gd1 O1 131.43(9) 3_656 .
O2 Gd1 O1 64.88(8) . .
O3 Gd1 O1 85.09(10) . .
O4 Gd1 O5 79.83(10) . .
O6 Gd1 O5 85.18(10) . .
O2 Gd1 O5 65.59(8) 3_656 .
O2 Gd1 O5 131.54(9) . .
O3 Gd1 O5 103.60(10) . .
O1 Gd1 O5 162.90(8) . .
O4 Gd1 N1 71.72(10) . .
O6 Gd1 N1 66.27(10) . .
O2 Gd1 N1 134.96(10) 3_656 .
O2 Gd1 N1 130.63(9) . .
O3 Gd1 N1 144.60(10) . .
O1 Gd1 N1 84.18(10) . .
O5 Gd1 N1 80.28(9) . .
O4 Gd1 Gd1 143.58(7) . 3_656
O6 Gd1 Gd1 78.24(7) . 3_656
O2 Gd1 Gd1 34.05(6) 3_656 3_656
O2 Gd1 Gd1 32.98(6) . 3_656
O3 Gd1 Gd1 70.49(7) . 3_656
O1 Gd1 Gd1 97.64(6) . 3_656
O5 Gd1 Gd1 99.15(6) . 3_656
N1 Gd1 Gd1 144.46(8) . 3_656
O8 Gd2 O9 134.89(10) . .
O8 Gd2 O12 131.23(10) . 3_766
O9 Gd2 O12 77.28(10) . 3_766
O8 Gd2 O12 139.47(10) . .
O9 Gd2 O12 78.60(9) . .
O12 Gd2 O12 68.13(10) 3_766 .
O8 Gd2 O13 77.09(10) . .
O9 Gd2 O13 147.84(9) . .
O12 Gd2 O13 76.55(10) 3_766 .
O12 Gd2 O13 74.53(9) . .
O8 Gd2 N2 72.29(10) . .
O9 Gd2 N2 66.46(10) . .
O12 Gd2 N2 139.82(10) 3_766 .
O12 Gd2 N2 118.17(10) . .
O13 Gd2 N2 143.21(10) . .
O8 Gd2 O7 78.96(10) . .
O9 Gd2 O7 87.99(10) . .
O12 Gd2 O7 64.77(8) 3_766 .
O12 Gd2 O7 132.78(8) . .
O13 Gd2 O7 97.42(9) . .
N2 Gd2 O7 96.26(9) . .
O8 Gd2 O11 82.67(10) . .
O9 Gd2 O11 103.65(10) . .
O12 Gd2 O11 131.35(8) 3_766 .
O12 Gd2 O11 64.62(8) . .
O13 Gd2 O11 80.45(10) . .
N2 Gd2 O11 75.93(10) . .
O7 Gd2 O11 161.51(8) . .
O8 Gd2 Gd2 148.95(7) . 3_766
O9 Gd2 Gd2 75.39(7) . 3_766
O12 Gd2 Gd2 34.18(6) 3_766 3_766
O12 Gd2 Gd2 33.95(6) . 3_766
O13 Gd2 Gd2 72.46(6) . 3_766
N2 Gd2 Gd2 138.21(7) . 3_766
O7 Gd2 Gd2 98.90(6) . 3_766
O11 Gd2 Gd2 97.94(6) . 3_766
C15 O1 C14 116.4(3) . .
C15 O1 Gd1 118.5(2) . .
C14 O1 Gd1 123.5(2) . .
C35 O8 Gd2 143.7(3) . .
C23 O9 Gd2 119.5(2) . .
C49 O13 Gd2 128.3(3) . .
C20 O2 Gd1 122.7(2) . 3_656
C20 O2 Gd1 121.4(2) . .
Gd1 O2 Gd1 112.98(10) 3_656 .
C21 O3 Gd1 132.5(3) . .
C19 O5 C22 117.6(3) 3_656 .
C19 O5 Gd1 116.9(2) 3_656 .
C22 O5 Gd1 125.5(2) . .
C37 O12 Gd2 122.6(2) . 3_766
C37 O12 Gd2 123.3(2) . .
Gd2 O12 Gd2 111.87(10) 3_766 .
C42 O11 C43 116.2(3) . .
C42 O11 Gd2 118.0(2) . .
C43 O11 Gd2 125.6(2) . .
C38 O7 C36 115.9(3) 3_766 .
C38 O7 Gd2 116.7(2) 3_766 .
C36 O7 Gd2 127.3(2) . .
C13 O6 Gd1 126.1(3) . .
O6 C13 C12 121.5(4) . .
O6 C13 C8 119.3(4) . .
C12 C13 C8 119.1(4) . .
C11 C12 C13 120.5(5) . .
C11 C12 H9 119.8 . .
C13 C12 H9 119.8 . .
C10 C11 C12 120.8(5) . .
C10 C11 H8 119.6 . .
C12 C11 H8 119.6 . .
C9 C10 C11 119.3(4) . .
C9 C10 H7 120.3 . .
C11 C10 H7 120.3 . .
C10 C9 C8 121.4(5) . .
C10 C9 H6 119.3 . .
C8 C9 H6 119.3 . .
C13 C8 C9 118.9(4) . .
C13 C8 N1 115.4(3) . .
C9 C8 N1 125.7(4) . .
C7 N1 C8 119.7(3) . .
C7 N1 Gd1 127.3(3) . .
C8 N1 Gd1 112.8(2) . .
N1 C7 C6 127.6(4) . .
N1 C7 H5 116.2 . .
C6 C7 H5 116.2 . .
C5 C6 C1 118.3(4) . .
C5 C6 C7 117.4(4) . .
C1 C6 C7 124.3(4) . .
C4 C5 C6 121.0(5) . .
C4 C5 H4 119.5 . .
C6 C5 H4 119.5 . .
C5 C4 C3 120.7(4) . .
C5 C4 H3 119.7 . .
C3 C4 H3 119.7 . .
C2 C3 C4 120.0(5) . .
C2 C3 H2 120.0 . .
C4 C3 H2 120.0 . .
C3 C2 C1 122.0(5) . .
C3 C2 H1 119.0 . .
C1 C2 H1 119.0 . .
O4 C1 C2 119.8(4) . .
O4 C1 C6 122.2(4) . .
C2 C1 C6 118.0(4) . .
C1 O4 Gd1 143.1(3) . .
O3 C21 H17 109.5 . .
O3 C21 H16 109.5 . .
H17 C21 H16 109.5 . .
O3 C21 H18 109.5 . .
H17 C21 H18 109.5 . .
H16 C21 H18 109.5 . .
O2 C20 C19 121.0(3) . .
O2 C20 C15 120.4(3) . .
C19 C20 C15 118.6(4) . .
C16 C15 C20 121.1(4) . .
C16 C15 O1 125.9(4) . .
C20 C15 O1 113.0(3) . .
C15 C16 C17 119.2(4) . .
C15 C16 H10 120.4 . .
C17 C16 H10 120.4 . .
O5 C22 H22A 109.5 . .
O5 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O5 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O8 C35 C34 120.3(4) . .
O8 C35 C30 122.2(4) . .
C34 C35 C30 117.5(4) . .
C35 C30 C31 119.4(4) . .
C35 C30 C29 123.6(4) . .
C31 C30 C29 117.0(4) . .
C32 C31 C30 121.7(5) . .
C32 C31 H26 119.2 . .
C30 C31 H26 119.2 . .
C31 C32 C33 118.8(4) . .
C31 C32 H27 120.6 . .
C33 C32 H27 120.6 . .
C32 C33 C34 121.5(4) . .
C32 C33 H28 119.2 . .
C34 C33 H28 119.2 . .
C33 C34 C35 121.0(4) . .
C33 C34 H29 119.5 . .
C35 C34 H29 119.5 . .
N2 C29 C30 127.8(4) . .
N2 C29 H25 116.1 . .
C30 C29 H25 116.1 . .
C29 N2 C28 118.8(4) . .
C29 N2 Gd2 129.2(3) . .
C28 N2 Gd2 111.5(2) . .
C27 C28 C23 120.1(4) . .
C27 C28 N2 124.9(4) . .
C23 C28 N2 114.9(4) . .
C28 C27 C26 120.2(5) . .
C28 C27 H24 119.9 . .
C26 C27 H24 119.9 . .
C25 C26 C27 119.8(5) . .
C25 C26 H23 120.1 . .
C27 C26 H23 120.1 . .
C26 C25 C24 121.2(5) . .
C26 C25 H22 119.4 . .
C24 C25 H22 119.4 . .
C25 C24 C23 120.4(5) . .
C25 C24 H21 119.8 . .
C23 C24 H21 119.8 . .
O9 C23 C24 122.4(4) . .
O9 C23 C28 119.4(4) . .
C24 C23 C28 118.3(4) . .
O13 C49 H36 109.5 . .
O13 C49 H37 109.5 . .
H36 C49 H37 109.5 . .
O13 C49 H38 109.5 . .
H36 C49 H38 109.5 . .
H37 C49 H38 109.5 . .
O12 C37 C38 120.3(3) . .
O12 C37 C42 120.6(3) . .
C38 C37 C42 119.1(3) . .
C41 C42 O11 125.8(3) . .
C41 C42 C37 121.0(3) . .
O11 C42 C37 113.1(3) . .
O11 C43 H34A 109.5 . .
O11 C43 H35 109.5 . .
H34A C43 H35 109.5 . .
O11 C43 H33 109.5 . .
H34A C43 H33 109.5 . .
H35 C43 H33 109.5 . .
C42 C41 C40 118.5(4) . .
C42 C41 H32 120.7 . .
C40 C41 H32 120.7 . .
C39 C40 C41 121.9(4) . .
C39 C40 H31 119.1 . .
C41 C40 H31 119.1 . .
C46 O14 C45 116.1(5) . .
O14 C45 C44 105.6(6) . .
O14 C45 H42 110.6 . .
C44 C45 H42 110.6 . .
O14 C45 H43 110.6 . .
C44 C45 H43 110.6 . .
H42 C45 H43 108.7 . .
O15 C46 O14 123.6(6) . .
O15 C46 C47 125.2(6) . .
O14 C46 C47 111.2(5) . .
C45 C44 H46 109.5 . .
C45 C44 H44 109.5 . .
H46 C44 H44 109.5 . .
C45 C44 H45 109.5 . .
H46 C44 H45 109.5 . .
H44 C44 H45 109.5 . .
C46 C47 H40 109.5 . .
C46 C47 H41 109.5 . .
H40 C47 H41 109.5 . .
C46 C47 H39 109.5 . .
H40 C47 H39 109.5 . .
H41 C47 H39 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C38 C39 1.384(5) .
C38 O7 1.391(5) 3_766
C38 C37 1.392(5) .
C39 C40 1.387(6) .
C39 H30 0.9300 .
C19 C18 1.382(6) .
C19 O5 1.390(5) 3_656
C19 C20 1.391(5) .
C18 C17 1.388(6) .
C18 H12 0.9300 .
C17 C16 1.385(6) .
C17 H11 0.9300 .
C14 O1 1.438(4) .
C14 H15 0.9600 .
C14 H13 0.9600 .
C14 H14 0.9600 .
C36 O7 1.445(4) .
C36 H48A 0.9600 .
C36 H48B 0.9600 .
C36 H48C 0.9600 .
Gd1 O4 2.223(3) .
Gd1 O6 2.281(3) .
Gd1 O2 2.305(3) 3_656
Gd1 O2 2.371(2) .
Gd1 O3 2.458(3) .
Gd1 O1 2.498(3) .
Gd1 O5 2.524(3) .
Gd1 N1 2.596(3) .
Gd1 Gd1 3.8995(10) 3_656
Gd2 O8 2.229(3) .
Gd2 O9 2.322(3) .
Gd2 O12 2.339(3) 3_766
Gd2 O12 2.353(2) .
Gd2 O13 2.414(3) .
Gd2 N2 2.528(3) .
Gd2 O7 2.549(3) .
Gd2 O11 2.550(3) .
Gd2 Gd2 3.8869(9) 3_766
O1 C15 1.393(4) .
O8 C35 1.318(4) .
O9 C23 1.329(5) .
O13 C49 1.430(5) .
O2 C20 1.331(4) .
O2 Gd1 2.305(3) 3_656
O3 C21 1.390(5) .
O5 C19 1.390(5) 3_656
O5 C22 1.431(4) .
O12 C37 1.336(4) .
O12 Gd2 2.339(3) 3_766
O11 C42 1.388(4) .
O11 C43 1.446(5) .
O7 C38 1.391(5) 3_766
O6 C13 1.332(4) .
C13 C12 1.391(6) .
C13 C8 1.405(6) .
C12 C11 1.388(6) .
C12 H9 0.9300 .
C11 C10 1.387(7) .
C11 H8 0.9300 .
C10 C9 1.365(7) .
C10 H7 0.9300 .
C9 C8 1.413(5) .
C9 H6 0.9300 .
C8 N1 1.441(5) .
N1 C7 1.297(5) .
C7 C6 1.424(6) .
C7 H5 0.9300 .
C6 C5 1.418(6) .
C6 C1 1.423(6) .
C5 C4 1.369(7) .
C5 H4 0.9300 .
C4 C3 1.384(7) .
C4 H3 0.9300 .
C3 C2 1.357(6) .
C3 H2 0.9300 .
C2 C1 1.416(6) .
C2 H1 0.9300 .
C1 O4 1.306(5) .
C21 H17 0.9600 .
C21 H16 0.9600 .
C21 H18 0.9600 .
C20 C15 1.392(5) .
C15 C16 1.374(6) .
C16 H10 0.9300 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C35 C34 1.404(6) .
C35 C30 1.409(6) .
C30 C31 1.411(5) .
C30 C29 1.435(6) .
C31 C32 1.365(6) .
C31 H26 0.9300 .
C32 C33 1.370(7) .
C32 H27 0.9300 .
C33 C34 1.379(6) .
C33 H28 0.9300 .
C34 H29 0.9300 .
C29 N2 1.286(5) .
C29 H25 0.9300 .
N2 C28 1.425(5) .
C28 C27 1.371(6) .
C28 C23 1.408(6) .
C27 C26 1.386(7) .
C27 H24 0.9300 .
C26 C25 1.363(7) .
C26 H23 0.9300 .
C25 C24 1.363(7) .
C25 H22 0.9300 .
C24 C23 1.394(6) .
C24 H21 0.9300 .
C49 H36 0.9600 .
C49 H37 0.9600 .
C49 H38 0.9600 .
C37 C42 1.397(5) .
C42 C41 1.377(5) .
C43 H34A 0.9600 .
C43 H35 0.9600 .
C43 H33 0.9600 .
C41 C40 1.393(5) .
C41 H32 0.9300 .
C40 H31 0.9300 .
O15 C46 1.224(6) .
O14 C46 1.350(6) .
O14 C45 1.446(7) .
C45 C44 1.491(8) .
C45 H42 0.9700 .
C45 H43 0.9700 .
C46 C47 1.476(8) .
C44 H46 0.9600 .
C44 H44 0.9600 .
C44 H45 0.9600 .
C47 H40 0.9600 .
C47 H41 0.9600 .
C47 H39 0.9600 .
