#------------------------------------------------------------------------------
#$Date: 2017-03-05 07:05:14 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193787 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/19/7041931.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_7041931
loop_
_publ_author_name
'Lacelle, T.'
'Brunet, G.'
'Pialat, A.'
'Holmberg, R. J.'
'Lan, Y.'
'Gabidullin, B.'
'Korobkov, I.'
'Wernsdorfer, W.'
'Murugesu, M.'
_publ_section_title
;
 Single-molecule magnet behaviour in a tetranuclear Dy(III) complex formed
 from a novel tetrazine-centered hydrazone Schiff base ligand.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2471
_journal_page_last               2478
_journal_paper_doi               10.1039/c6dt04413a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety
'C80 H96 Gd4 N32 O24, 4(N O3), 8.19(C H4 O), 0.91(H2 O)'
_chemical_formula_sum            'C88.19 H130.58 Gd4 N36 O45.1'
_chemical_formula_weight         3045.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-10 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                104.855(2)
_cell_angle_beta                 101.124(2)
_cell_angle_gamma                107.478(2)
_cell_formula_units_Z            1
_cell_length_a                   11.9318(3)
_cell_length_b                   15.1642(4)
_cell_length_c                   18.9347(6)
_cell_measurement_reflns_used    4074
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.27
_cell_volume                     3020.17(16)
_computing_cell_refinement       'APEX II (Bruker, 2009)'
_computing_data_collection       'APEX II (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0450
_diffrn_reflns_av_unetI/netI     0.0855
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16741
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         1.556
_exptl_absorpt_coefficient_mu    2.267
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_description       block
_exptl_crystal_F_000             1529
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.638
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         10839
_refine_ls_number_restraints     199
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0623P)²+1.6458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1303
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7396
_reflns_number_total             10839
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04413a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7041930--7041932.cif.'
_cod_original_cell_volume        3020.17(15)
_cod_original_formula_sum        'C88.19 H130.58 Gd4 N36 O45.10'
_cod_database_code               7041931
_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   0.773
_shelx_estimated_absorpt_t_max   0.839
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.61344(3) 0.38681(3) 0.23604(2) 0.02426(12) Uani 1 1 d . . . . .
Gd2 Gd 0.70291(3) 0.16226(3) 0.25260(2) 0.02344(12) Uani 1 1 d . . . . .
C1 C 0.5363(7) 0.2621(6) 0.3494(5) 0.0303(19) Uani 1 1 d . . . . .
C2 C 0.4387(7) 0.2971(6) 0.3420(5) 0.0306(19) Uani 1 1 d . . . . .
C3 C 0.3629(8) 0.2914(7) 0.3875(5) 0.043(2) Uani 1 1 d . . . . .
H3 H 0.2979 0.3151 0.3800 0.051 Uiso 1 1 calc R U . . .
C4 C 0.3806(8) 0.2510(7) 0.4448(5) 0.046(2) Uani 1 1 d . . . . .
H4 H 0.3266 0.2450 0.4757 0.056 Uiso 1 1 calc R U . . .
C5 C 0.4755(9) 0.2203(7) 0.4560(5) 0.044(2) Uani 1 1 d . . . . .
H5 H 0.4897 0.1958 0.4969 0.053 Uiso 1 1 calc R U . . .
C6 C 0.5542(7) 0.2233(6) 0.4093(4) 0.0298(18) Uani 1 1 d . . . . .
C7 C 0.3336(9) 0.3786(9) 0.2771(6) 0.059(3) Uani 1 1 d . . . . .
H7A H 0.2542 0.3248 0.2627 0.088 Uiso 1 1 calc R U . . .
H7B H 0.3356 0.4092 0.2374 0.088 Uiso 1 1 calc R U . . .
H7C H 0.3449 0.4276 0.3258 0.088 Uiso 1 1 calc R U . . .
C8 C 0.6532(8) 0.1915(6) 0.4313(5) 0.034(2) Uani 1 1 d . . . . .
H8 H 0.6670 0.1815 0.4793 0.041 Uiso 1 1 calc R U . . .
C9 C 0.9126(7) 0.2206(6) 0.4909(4) 0.0285(18) Uani 1 1 d . . . . .
C10 C 1.0807(8) 0.3315(6) 0.6155(5) 0.0326(19) Uani 1 1 d . . . . .
C11 C 1.0839(8) 0.4775(6) 0.7491(4) 0.0323(19) Uani 1 1 d . . . . .
H11 H 1.0205 0.4159 0.7379 0.039 Uiso 1 1 calc R U . . .
C12 C 1.1398(7) 0.6620(6) 0.8002(4) 0.0295(19) Uani 1 1 d . . . . .
C13 C 1.0643(7) 0.5640(6) 0.7892(4) 0.0288(18) Uani 1 1 d . . . . .
C14 C 0.9579(8) 0.5457(7) 0.8141(5) 0.038(2) Uani 1 1 d . . . . .
H14 H 0.9070 0.4801 0.8058 0.045 Uiso 1 1 calc R U . . .
C15 C 0.9282(8) 0.6210(7) 0.8497(5) 0.042(2) Uani 1 1 d . . . . .
H15 H 0.8578 0.6077 0.8676 0.051 Uiso 1 1 calc R U . . .
C16 C 0.9990(7) 0.7177(7) 0.8606(5) 0.037(2) Uani 1 1 d . . . . .
H16 H 0.9768 0.7700 0.8854 0.044 Uiso 1 1 calc R U . . .
C17 C 1.1000(7) 0.7364(6) 0.8356(4) 0.0249(17) Uani 1 1 d . . . . .
C18 C 1.1346(8) 0.9076(6) 0.8758(5) 0.039(2) Uani 1 1 d . . . . .
H18A H 1.0519 0.8961 0.8455 0.058 Uiso 1 1 calc R U . . .
H18B H 1.1919 0.9708 0.8782 0.058 Uiso 1 1 calc R U . . .
H18C H 1.1337 0.9084 0.9276 0.058 Uiso 1 1 calc R U . . .
C19 C 0.5066(7) 0.5711(6) 0.2221(5) 0.0313(19) Uani 1 1 d . . . . .
C20 C 0.5320(7) 0.6699(6) 0.2657(5) 0.035(2) Uani 1 1 d . . . . .
C21 C 0.4605(8) 0.7194(7) 0.2426(5) 0.040(2) Uani 1 1 d . . . . .
H21 H 0.4749 0.7843 0.2732 0.048 Uiso 1 1 calc R U . . .
C22 C 0.3657(9) 0.6727(7) 0.1731(6) 0.048(2) Uani 1 1 d . . . . .
H22 H 0.3190 0.7080 0.1559 0.058 Uiso 1 1 calc R U . . .
C23 C 0.3391(8) 0.5784(7) 0.1298(5) 0.040(2) Uani 1 1 d . . . . .
H23 H 0.2740 0.5482 0.0834 0.049 Uiso 1 1 calc R U . . .
C24 C 0.4088(7) 0.5255(6) 0.1541(5) 0.0300(19) Uani 1 1 d . . . . .
C25 C 0.6610(9) 0.8081(6) 0.3736(5) 0.045(2) Uani 1 1 d . . . . .
H25A H 0.6794 0.8479 0.3409 0.067 Uiso 1 1 calc R U . . .
H25B H 0.7340 0.8280 0.4168 0.067 Uiso 1 1 calc R U . . .
H25C H 0.5934 0.8177 0.3927 0.067 Uiso 1 1 calc R U . . .
C26 C 0.3720(7) 0.4246(6) 0.1069(5) 0.0314(19) Uani 1 1 d . . . . .
H26 H 0.3107 0.4022 0.0593 0.038 Uiso 1 1 calc R U . . .
C27 C 0.3974(7) 0.1974(6) 0.0794(5) 0.0326(19) Uani 1 1 d . . . . .
C28 C 0.4662(7) 0.0553(6) 0.0881(5) 0.0314(19) Uani 1 1 d . . . . .
C29 C 0.6111(8) -0.0962(6) 0.1366(5) 0.034(2) Uani 1 1 d . . . . .
H29 H 0.5524 -0.1534 0.0971 0.041 Uiso 1 1 calc R U . . .
C30 C 0.7934(7) -0.0333(7) 0.2511(5) 0.034(2) Uani 1 1 d . . . . .
C31 C 0.7096(8) -0.1084(6) 0.1860(5) 0.0307(19) Uani 1 1 d . . . . .
C32 C 0.7160(8) -0.2024(6) 0.1665(5) 0.040(2) Uani 1 1 d . . . . .
H32 H 0.6562 -0.2536 0.1231 0.048 Uiso 1 1 calc R U . . .
C33 C 0.8056(9) -0.2213(7) 0.2086(5) 0.044(2) Uani 1 1 d . . . . .
H33 H 0.8097 -0.2848 0.1944 0.052 Uiso 1 1 calc R U . . .
C34 C 0.8916(9) -0.1462(7) 0.2728(5) 0.044(2) Uani 1 1 d . . . . .
H34 H 0.9538 -0.1597 0.3028 0.053 Uiso 1 1 calc R U . . .
C35 C 0.8896(8) -0.0534(6) 0.2943(5) 0.038(2) Uani 1 1 d D U . . .
O8 O 0.9667(6) 0.0229(5) 0.3573(3) 0.0519(18) Uani 1 1 d D U . . .
C36 C 1.065(3) 0.0080(17) 0.4020(17) 0.061(6) Uani 0.81(11) 1 d D U P A 1
H36A H 1.0319 -0.0488 0.4179 0.092 Uiso 0.81(11) 1 calc R U P A 1
H36B H 1.1106 0.0665 0.4474 0.092 Uiso 0.81(11) 1 calc R U P A 1
H36C H 1.1201 -0.0041 0.3717 0.092 Uiso 0.81(11) 1 calc R U P A 1
C36' C 1.030(13) -0.002(5) 0.417(4) 0.061(6) Uani 0.19(11) 1 d D U P A 2
H36D H 0.9719 -0.0315 0.4422 0.092 Uiso 0.19(11) 1 calc R U P A 2
H36E H 1.0952 0.0578 0.4545 0.092 Uiso 0.19(11) 1 calc R U P A 2
H36F H 1.0661 -0.0485 0.3953 0.092 Uiso 0.19(11) 1 calc R U P A 2
C37 C 0.6591(10) 0.4694(7) 0.0823(6) 0.057(3) Uani 1 1 d D . . . .
H37A H 0.6808 0.4514 0.0347 0.086 Uiso 1 1 calc R U . . .
H37B H 0.5776 0.4736 0.0710 0.086 Uiso 1 1 calc R U . . .
H37C H 0.7199 0.5331 0.1169 0.086 Uiso 1 1 calc R U . . .
C38 C 0.6456(10) 0.5387(7) 0.4254(5) 0.061(3) Uani 1 1 d D . . . .
H38A H 0.7154 0.5849 0.4693 0.092 Uiso 1 1 calc R U . . .
H38B H 0.5814 0.5015 0.4434 0.092 Uiso 1 1 calc R U . . .
H38C H 0.6127 0.5749 0.3963 0.092 Uiso 1 1 calc R U . . .
C40 C 0.4873(10) -0.0238(7) 0.2866(7) 0.067(3) Uani 1 1 d D . . . .
H40A H 0.5603 -0.0415 0.2920 0.100 Uiso 1 1 calc R U . . .
H40B H 0.4166 -0.0793 0.2490 0.100 Uiso 1 1 calc R U . . .
H40C H 0.4705 -0.0077 0.3361 0.100 Uiso 1 1 calc R U . . .
C41 C 0.0433(10) 0.1252(7) 0.9414(7) 0.085(4) Uani 1 1 d D . . . .
H41A H 0.0735 0.0792 0.9594 0.127 Uiso 1 1 calc R U . . .
H41B H 0.0420 0.1145 0.8879 0.127 Uiso 1 1 calc R U . . .
H41C H -0.0400 0.1145 0.9455 0.127 Uiso 1 1 calc R U . . .
C43 C 0.0046(16) 0.3802(19) 0.9045(10) 0.192(11) Uani 1 1 d D U . . .
H43A H 0.0724 0.3852 0.8818 0.289 Uiso 1 1 calc R U . . .
H43B H -0.0059 0.4435 0.9181 0.289 Uiso 1 1 calc R U . . .
H43C H -0.0713 0.3296 0.8676 0.289 Uiso 1 1 calc R U . . .
N1 N 0.7255(6) 0.1754(5) 0.3906(4) 0.0304(16) Uani 1 1 d . . . . .
N2 N 0.8216(6) 0.1519(5) 0.4276(4) 0.0343(16) Uani 1 1 d . . . . .
H2 H 0.8231 0.0928 0.4100 0.041 Uiso 1 1 calc R U . . .
N3 N 1.0153(7) 0.2004(5) 0.5069(4) 0.0438(19) Uani 1 1 d . . . . .
N4 N 1.1020(7) 0.2570(5) 0.5711(4) 0.0433(19) Uani 1 1 d . . . . .
N5 N 0.9881(7) 0.3578(6) 0.5946(5) 0.055(2) Uani 1 1 d . . . . .
N6 N 0.9002(7) 0.2999(6) 0.5296(4) 0.052(2) Uani 1 1 d . . . . .
N7 N 1.1680(6) 0.3813(5) 0.6842(4) 0.0331(16) Uani 1 1 d . . . . .
H7 H 1.2176 0.3542 0.7020 0.040 Uiso 1 1 calc R U . . .
N8 N 1.1793(6) 0.4763(5) 0.7271(4) 0.0301(15) Uani 1 1 d . . . . .
N9 N 0.4163(6) 0.3615(5) 0.1245(4) 0.0310(16) Uani 1 1 d . . . . .
N10 N 0.3581(6) 0.2687(5) 0.0691(4) 0.0370(17) Uani 1 1 d . . . . .
H10 H 0.2978 0.2571 0.0288 0.044 Uiso 1 1 calc R U . . .
N11 N 0.4967(6) 0.2174(5) 0.1358(3) 0.0251(14) Uani 1 1 d . . . . .
N12 N 0.5308(6) 0.1408(5) 0.1395(3) 0.0248(14) Uani 1 1 d . . . . .
N13 N 0.3604(6) 0.0346(5) 0.0297(4) 0.0381(18) Uani 1 1 d . . . . .
N14 N 0.3279(6) 0.1064(5) 0.0255(4) 0.0372(17) Uani 1 1 d . . . . .
N15 N 0.4944(6) -0.0240(5) 0.0860(4) 0.0355(17) Uani 1 1 d . . . . .
H15A H 0.4498 -0.0811 0.0503 0.043 Uiso 1 1 calc R U . . .
N16 N 0.5956(6) -0.0137(5) 0.1416(4) 0.0304(16) Uani 1 1 d . . . . .
O2 O 0.4310(5) 0.3407(4) 0.2850(3) 0.0332(14) Uani 1 1 d . . . . .
O3 O 1.2392(5) 0.6861(4) 0.7771(3) 0.0249(12) Uani 1 1 d . . . . .
O4 O 1.1731(5) 0.8303(4) 0.8407(3) 0.0334(13) Uani 1 1 d . . . . .
O5 O 0.5753(5) 0.5249(4) 0.2475(3) 0.0344(14) Uani 1 1 d . . . . .
O1 O 0.6047(4) 0.2681(4) 0.3026(3) 0.0254(12) Uani 1 1 d . . . . .
O6 O 0.6266(5) 0.7078(4) 0.3307(3) 0.0404(15) Uani 1 1 d . . . . .
O7 O 0.7903(5) 0.0555(4) 0.2729(3) 0.0330(13) Uani 1 1 d . . . . .
O15 O 0.6579(5) 0.3973(4) 0.1174(3) 0.0358(14) Uani 1 1 d D . . . .
H15B H 0.6774 0.3446 0.0904 0.043 Uiso 1 1 calc R U . . .
O16 O 0.6853(6) 0.4724(4) 0.3773(3) 0.0404(15) Uani 1 1 d D . . . .
H16A H 0.7505 0.4585 0.4038 0.048 Uiso 1 1 calc R U . . .
O18 O 0.5081(5) 0.0581(4) 0.2620(3) 0.0339(13) Uani 1 1 d D . . . .
H18 H 0.4388 0.0751 0.2472 0.041 Uiso 1 1 calc R U . . .
O19 O 0.1212(6) 0.2218(5) 0.9861(4) 0.066(2) Uani 1 1 d D . . . .
H19 H 0.0925 0.2638 0.9804 0.099 Uiso 1 1 d R U . . .
O21 O 0.0303(9) 0.3556(8) 0.9687(6) 0.119(4) Uani 1 1 d D U . . .
H21A H -0.0340 0.3508 0.9806 0.179 Uiso 1 1 d R U . . .
N17 N 0.7409(8) 0.2522(6) 0.9876(5) 0.049(2) Uani 1 1 d D . . . .
O9 O 0.6500(6) 0.2286(5) 1.0115(4) 0.0549(18) Uani 1 1 d D . . . .
O10 O 0.7594(8) 0.1881(6) 0.9421(5) 0.083(3) Uani 1 1 d D . . . .
O11 O 0.8108(6) 0.3388(5) 1.0091(4) 0.0598(19) Uani 1 1 d D . . . .
N19 N 0.2244(16) 0.0764(16) 0.2084(12) 0.148(7) Uani 0.7970(13) 1 d D U P B 2
O22 O 0.174(2) 0.1337(19) 0.1950(16) 0.263(11) Uani 0.7970(13) 1 d D U P B 2
O23 O 0.198(2) 0.0428(17) 0.2570(13) 0.219(10) Uani 0.7970(13) 1 d D U P B 2
O24 O 0.2941(10) 0.0478(12) 0.1821(6) 0.125(5) Uani 0.7970(13) 1 d D U P B 2
N18 N 1.013(3) 0.508(4) 0.509(2) 0.040(7) Uani 0.2030(13) 1 d D U P B -1
O12 O 0.908(2) 0.510(3) 0.4929(18) 0.059(9) Uani 0.2030(13) 1 d D U P B -1
O13 O 1.037(3) 0.449(2) 0.4634(17) 0.053(9) Uani 0.2030(13) 1 d D U P B -1
O14 O 1.091(2) 0.5595(17) 0.5692(13) 0.037(7) Uani 0.2030(13) 1 d D U P B -1
O25 O 1.2182(12) 0.5634(10) 0.4943(8) 0.079(4) Uani 0.594(3) 1 d D U P C 2
H25 H 1.1494 0.5192 0.4805 0.118 Uiso 0.594(3) 1 d R U P C 2
C44 C 1.2602(18) 0.5460(16) 0.4257(10) 0.078(6) Uani 0.594(3) 1 d D U P C 2
H44A H 1.2722 0.6030 0.4085 0.116 Uiso 0.594(3) 1 calc R U P C 2
H44B H 1.1983 0.4876 0.3850 0.116 Uiso 0.594(3) 1 calc R U P C 2
H44C H 1.3380 0.5358 0.4377 0.116 Uiso 0.594(3) 1 calc R U P C 2
O17 O 0.9131(5) 0.2697(4) 0.3319(3) 0.0346(13) Uani 1 1 d D U . . .
H17A H 0.9147 0.3276 0.3673 0.042 Uiso 0.544(14) 1 calc R U P D 1
H17B H 0.9692 0.2366 0.3331 0.042 Uiso 0.456(14) 1 calc R U P D 2
C39 C 1.0325(10) 0.2677(13) 0.3385(9) 0.041(5) Uani 0.544(14) 1 d D U P D 1
H39A H 1.0761 0.2844 0.3925 0.061 Uiso 0.544(14) 1 calc R U P D 1
H39B H 1.0779 0.3155 0.3179 0.061 Uiso 0.544(14) 1 calc R U P D 1
H39C H 1.0263 0.2018 0.3098 0.061 Uiso 0.544(14) 1 calc R U P D 1
C39' C 0.968(2) 0.3699(9) 0.3759(12) 0.062(7) Uani 0.456(14) 1 d D U P D 2
H39D H 1.0503 0.3838 0.4077 0.093 Uiso 0.456(14) 1 calc R U P D 2
H39E H 0.9176 0.3866 0.4087 0.093 Uiso 0.456(14) 1 calc R U P D 2
H39F H 0.9730 0.4092 0.3420 0.093 Uiso 0.456(14) 1 calc R U P D 2
O26 O 1.0772(14) 0.1899(13) 0.3315(11) 0.077(7) Uani 0.456(14) 1 d D . P D 2
H26A H 1.0431 0.1390 0.3400 0.116 Uiso 0.456(14) 1 d DR U P D 2
H26B H 1.1050 0.1760 0.2950 0.116 Uiso 0.456(14) 1 d DR U P D 2
C45 C 1.191(3) -0.138(4) 0.283(2) 0.214(18) Uani 0.5 1 d D U P E 1
H45A H 1.2796 -0.1178 0.3040 0.321 Uiso 0.5 1 d R U P E 1
H45B H 1.1483 -0.1900 0.3010 0.321 Uiso 0.5 1 d R U P E 1
H45C H 1.1665 -0.0814 0.3001 0.321 Uiso 0.5 1 d R U P E 1
O27 O 1.156(3) -0.171(3) 0.202(2) 0.240(16) Uani 0.5 1 d D U P E 1
H27 H 1.1788 -0.1339 0.1787 0.360 Uiso 0.5 1 d R U P E 1
O29 O 1.200(4) -0.162(2) 0.3811(19) 0.187(12) Uani 0.5 1 d D U P F 2
H29A H 1.1464 -0.1900 0.3992 0.281 Uiso 0.5 1 calc R U P F 2
C47 C 1.209(4) -0.232(2) 0.319(2) 0.179(15) Uani 0.5 1 d D U P F 2
H47A H 1.1444 -0.2445 0.2730 0.269 Uiso 0.5 1 d R U P F 2
H47B H 1.1990 -0.2929 0.3302 0.269 Uiso 0.5 1 d R U P F 2
H47C H 1.2897 -0.2066 0.3110 0.269 Uiso 0.5 1 d R U P F 2
C46 C 0.6265(11) 0.017(2) 0.5207(18) 0.124(10) Uani 0.5 1 d D U P . .
H46A H 0.7094 0.0537 0.5201 0.186 Uiso 0.35(2) 1 calc R U P G 1
H46B H 0.5736 -0.0186 0.4681 0.186 Uiso 0.35(2) 1 calc R U P G 1
H46C H 0.6302 -0.0289 0.5480 0.186 Uiso 0.35(2) 1 calc R U P G 1
H46D H 0.6490 -0.0067 0.4744 0.186 Uiso 0.15(2) 1 d R U P G 2
H46E H 0.6448 -0.0172 0.5559 0.186 Uiso 0.15(2) 1 d R U P G 2
H46F H 0.6738 0.0880 0.5454 0.186 Uiso 0.15(2) 1 d R U P G 2
O28 O 0.578(4) 0.085(3) 0.558(2) 0.150(13) Uani 0.35(2) 1 d D U P G 1
H28A H 0.5026 0.0586 0.5479 0.225 Uiso 0.35(2) 1 d R U P G 1
O28' O 0.5000 0.0000 0.5000 0.131(19) Uani 0.30(4) 2 d DS U P G 2
H28B H 0.4866 0.0344 0.4734 0.197 Uiso 0.15(2) 1 d R U P G 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'
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
O5 Gd1 O3 144.91(19) . 2_766
O5 Gd1 O1 138.54(18) . .
O3 Gd1 O1 67.31(16) 2_766 .
O5 Gd1 O15 87.14(19) . .
O3 Gd1 O15 74.20(16) 2_766 .
O1 Gd1 O15 134.21(17) . .
O5 Gd1 O16 77.23(18) . .
O3 Gd1 O16 99.95(17) 2_766 .
O1 Gd1 O16 69.73(18) . .
O15 Gd1 O16 142.9(2) . .
O5 Gd1 O2 82.72(19) . .
O3 Gd1 O2 130.44(16) 2_766 .
O1 Gd1 O2 64.20(15) . .
O15 Gd1 O2 138.98(18) . .
O16 Gd1 O2 72.57(19) . .
O5 Gd1 N8 73.9(2) . 2_766
O3 Gd1 N8 72.31(19) 2_766 2_766
O1 Gd1 N8 115.41(18) . 2_766
O15 Gd1 N8 73.1(2) . 2_766
O16 Gd1 N8 70.3(2) . 2_766
O2 Gd1 N8 139.5(2) . 2_766
O5 Gd1 N11 128.91(19) . .
O3 Gd1 N11 74.23(18) 2_766 .
O1 Gd1 N11 73.14(18) . .
O15 Gd1 N11 73.32(19) . .
O16 Gd1 N11 141.52(19) . .
O2 Gd1 N11 82.62(19) . .
N8 Gd1 N11 137.6(2) 2_766 .
O5 Gd1 N9 67.6(2) . .
O3 Gd1 N9 126.51(18) 2_766 .
O1 Gd1 N9 120.45(19) . .
O15 Gd1 N9 66.02(19) . .
O16 Gd1 N9 133.29(18) . .
O2 Gd1 N9 73.38(18) . .
N8 Gd1 N9 124.0(2) 2_766 .
N11 Gd1 N9 61.34(19) . .
O5 Gd1 Gd2 170.60(14) . .
O3 Gd1 Gd2 35.67(12) 2_766 .
O1 Gd1 Gd2 34.67(11) . .
O15 Gd1 Gd2 100.42(12) . .
O16 Gd1 Gd2 93.38(12) . .
O2 Gd1 Gd2 94.92(11) . .
N8 Gd1 Gd2 102.75(13) 2_766 .
N11 Gd1 Gd2 59.39(13) . .
N9 Gd1 Gd2 120.56(14) . .
O7 Gd2 O1 145.75(18) . .
O7 Gd2 O3 137.03(18) . 2_766
O1 Gd2 O3 67.13(16) . 2_766
O7 Gd2 O18 90.71(19) . .
O1 Gd2 O18 73.06(17) . .
O3 Gd2 O18 132.11(16) 2_766 .
O7 Gd2 O17 77.03(19) . .
O1 Gd2 O17 96.60(18) . .
O3 Gd2 O17 70.63(17) 2_766 .
O18 Gd2 O17 141.00(18) . .
O7 Gd2 O4 81.18(18) . 2_766
O1 Gd2 O4 130.40(16) . 2_766
O3 Gd2 O4 64.06(16) 2_766 2_766
O18 Gd2 O4 139.72(18) . 2_766
O17 Gd2 O4 75.47(18) . 2_766
O7 Gd2 N1 74.1(2) . .
O1 Gd2 N1 72.17(18) . .
O3 Gd2 N1 117.96(19) 2_766 .
O18 Gd2 N1 71.2(2) . .
O17 Gd2 N1 69.9(2) . .
O4 Gd2 N1 140.94(19) 2_766 .
O7 Gd2 N12 129.2(2) . .
O1 Gd2 N12 74.78(18) . .
O3 Gd2 N12 73.10(18) 2_766 .
O18 Gd2 N12 71.65(18) . .
O17 Gd2 N12 143.16(19) . .
O4 Gd2 N12 83.25(18) 2_766 .
N1 Gd2 N12 135.8(2) . .
O7 Gd2 N16 67.57(19) . .
O1 Gd2 N16 126.89(18) . .
O3 Gd2 N16 121.35(18) 2_766 .
O18 Gd2 N16 65.65(18) . .
O17 Gd2 N16 136.49(18) . .
O4 Gd2 N16 74.86(19) 2_766 .
N1 Gd2 N16 120.4(2) . .
N12 Gd2 N16 61.76(19) . .
O7 Gd2 Gd1 169.09(15) . .
O1 Gd2 Gd1 35.76(11) . .
O3 Gd2 Gd1 34.39(11) 2_766 .
O18 Gd2 Gd1 98.75(12) . .
O17 Gd2 Gd1 92.14(12) . .
O4 Gd2 Gd1 94.88(11) 2_766 .
N1 Gd2 Gd1 103.74(14) . .
N12 Gd2 Gd1 59.76(14) . .
N16 Gd2 Gd1 121.40(13) . .
O1 C1 C6 124.3(7) . .
O1 C1 C2 119.9(7) . .
C6 C1 C2 115.9(7) . .
C3 C2 O2 124.0(7) . .
C3 C2 C1 123.0(7) . .
O2 C2 C1 113.1(7) . .
C2 C3 C4 120.0(8) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 119.1(8) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
C4 C5 C6 122.5(8) . .
C4 C5 H5 118.8 . .
C6 C5 H5 118.8 . .
C5 C6 C1 119.5(7) . .
C5 C6 C8 115.0(7) . .
C1 C6 C8 125.3(7) . .
O2 C7 H7A 109.5 . .
O2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
O2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N1 C8 C6 124.9(7) . .
N1 C8 H8 117.5 . .
C6 C8 H8 117.5 . .
N6 C9 N3 124.0(8) . .
N6 C9 N2 121.8(7) . .
N3 C9 N2 114.2(7) . .
N5 C10 N4 124.2(8) . .
N5 C10 N7 121.8(8) . .
N4 C10 N7 113.9(7) . .
N8 C11 C13 126.1(8) . .
N8 C11 H11 117.0 . .
C13 C11 H11 117.0 . .
O3 C12 C17 119.5(7) . .
O3 C12 C13 124.5(7) . .
C17 C12 C13 115.9(7) . .
C14 C13 C12 120.2(7) . .
C14 C13 C11 115.3(8) . .
C12 C13 C11 124.4(7) . .
C15 C14 C13 120.4(8) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C14 C15 C16 121.1(8) . .
C14 C15 H15 119.5 . .
C16 C15 H15 119.5 . .
C17 C16 C15 119.4(8) . .
C17 C16 H16 120.3 . .
C15 C16 H16 120.3 . .
C16 C17 O4 123.5(7) . .
C16 C17 C12 123.0(8) . .
O4 C17 C12 113.5(6) . .
O4 C18 H18A 109.5 . .
O4 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O4 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O5 C19 C24 122.4(8) . .
O5 C19 C20 118.8(7) . .
C24 C19 C20 118.8(7) . .
O6 C20 C21 124.5(8) . .
O6 C20 C19 115.0(7) . .
C21 C20 C19 120.5(8) . .
C20 C21 C22 119.2(8) . .
C20 C21 H21 120.4 . .
C22 C21 H21 120.4 . .
C23 C22 C21 121.8(8) . .
C23 C22 H22 119.1 . .
C21 C22 H22 119.1 . .
C22 C23 C24 119.7(9) . .
C22 C23 H23 120.2 . .
C24 C23 H23 120.2 . .
C19 C24 C23 119.9(8) . .
C19 C24 C26 123.6(7) . .
C23 C24 C26 116.5(8) . .
O6 C25 H25A 109.5 . .
O6 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
O6 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N9 C26 C24 125.1(8) . .
N9 C26 H26 117.5 . .
C24 C26 H26 117.5 . .
N11 C27 N10 120.9(8) . .
N11 C27 N14 125.6(7) . .
N10 C27 N14 113.5(7) . .
N12 C28 N15 122.6(7) . .
N12 C28 N13 125.1(7) . .
N15 C28 N13 112.3(7) . .
N16 C29 C31 125.7(8) . .
N16 C29 H29 117.2 . .
C31 C29 H29 117.2 . .
O7 C30 C31 122.9(7) . .
O7 C30 C35 119.1(7) . .
C31 C30 C35 117.9(8) . .
C30 C31 C32 120.3(8) . .
C30 C31 C29 123.1(7) . .
C32 C31 C29 116.6(8) . .
C33 C32 C31 121.3(9) . .
C33 C32 H32 119.4 . .
C31 C32 H32 119.4 . .
C32 C33 C34 118.9(8) . .
C32 C33 H33 120.6 . .
C34 C33 H33 120.6 . .
C35 C34 C33 122.2(8) . .
C35 C34 H34 118.9 . .
C33 C34 H34 118.9 . .
O8 C35 C34 126.0(8) . .
O8 C35 C30 114.5(7) . .
C34 C35 C30 119.3(8) . .
C35 O8 C36 117.2(8) . .
C35 O8 C36' 116(3) . .
O8 C36 H36A 109.5 . .
O8 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
O8 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O8 C36' H36D 109.5 . .
O8 C36' H36E 109.5 . .
H36D C36' H36E 109.5 . .
O8 C36' H36F 109.5 . .
H36D C36' H36F 109.5 . .
H36E C36' H36F 109.5 . .
O15 C37 H37A 109.5 . .
O15 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
O15 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O16 C38 H38A 109.5 . .
O16 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
O16 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
O18 C40 H40A 109.5 . .
O18 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
O18 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O19 C41 H41A 109.5 . .
O19 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
O19 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
O21 C43 H43A 109.5 . .
O21 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
O21 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C8 N1 N2 113.8(6) . .
C8 N1 Gd2 128.8(5) . .
N2 N1 Gd2 117.0(5) . .
C9 N2 N1 120.5(6) . .
C9 N2 H2 119.8 . .
N1 N2 H2 119.8 . .
N4 N3 C9 118.0(7) . .
N3 N4 C10 116.8(7) . .
C10 N5 N6 118.2(8) . .
C9 N6 N5 117.6(7) . .
C10 N7 N8 120.3(6) . .
C10 N7 H7 119.8 . .
N8 N7 H7 119.8 . .
C11 N8 N7 113.0(7) . .
C11 N8 Gd1 129.1(6) . 2_766
N7 N8 Gd1 117.3(5) . 2_766
C26 N9 N10 111.6(7) . .
C26 N9 Gd1 131.1(6) . .
N10 N9 Gd1 116.8(4) . .
C27 N10 N9 117.6(7) . .
C27 N10 H10 121.2 . .
N9 N10 H10 121.2 . .
C27 N11 N12 116.1(6) . .
C27 N11 Gd1 123.1(5) . .
N12 N11 Gd1 120.7(4) . .
C28 N12 N11 118.3(6) . .
C28 N12 Gd2 121.4(5) . .
N11 N12 Gd2 120.0(5) . .
N14 N13 C28 117.0(7) . .
N13 N14 C27 117.8(7) . .
C28 N15 N16 118.0(7) . .
C28 N15 H15A 121.0 . .
N16 N15 H15A 121.0 . .
C29 N16 N15 112.9(7) . .
C29 N16 Gd2 130.7(5) . .
N15 N16 Gd2 115.5(4) . .
C2 O2 C7 114.3(6) . .
C2 O2 Gd1 117.7(4) . .
C7 O2 Gd1 125.5(5) . .
C12 O3 Gd1 132.1(4) . 2_766
C12 O3 Gd2 117.9(4) . 2_766
Gd1 O3 Gd2 109.94(19) 2_766 2_766
C17 O4 C18 114.9(6) . .
C17 O4 Gd2 115.8(4) . 2_766
C18 O4 Gd2 124.8(5) . 2_766
C19 O5 Gd1 149.5(6) . .
C1 O1 Gd2 130.2(4) . .
C1 O1 Gd1 119.4(4) . .
Gd2 O1 Gd1 109.57(18) . .
C20 O6 C25 117.2(6) . .
C30 O7 Gd2 149.3(5) . .
C37 O15 Gd1 130.3(5) . .
C37 O15 H15B 114.9 . .
Gd1 O15 H15B 114.9 . .
C38 O16 Gd1 131.3(6) . .
C38 O16 H16A 114.3 . .
Gd1 O16 H16A 114.3 . .
C40 O18 Gd2 127.4(5) . .
C40 O18 H18 116.3 . .
Gd2 O18 H18 116.3 . .
C41 O19 H19 114.0 . .
C43 O21 H21A 100.0 . .
O10 N17 O11 120.7(9) . .
O10 N17 O9 119.0(9) . .
O11 N17 O9 120.4(9) . .
O24 N19 O23 113(2) . .
O24 N19 O22 132(2) . .
O23 N19 O22 115(2) . .
O14 N18 O13 119(2) . .
O14 N18 O12 123(3) . .
O13 N18 O12 118(2) . .
C44 O25 H25 103.3 . .
O25 C44 H44A 109.5 . .
O25 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
O25 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C39' O17 Gd2 133.4(10) . .
C39 O17 Gd2 136.5(8) . .
C39 O17 H17A 111.8 . .
Gd2 O17 H17A 111.8 . .
C39' O17 H17B 113.3 . .
Gd2 O17 H17B 113.3 . .
O17 C39 H39A 109.5 . .
O17 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
O17 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
O17 C39' H39D 109.5 . .
O17 C39' H39E 109.5 . .
H39D C39' H39E 109.5 . .
O17 C39' H39F 109.5 . .
H39D C39' H39F 109.5 . .
H39E C39' H39F 109.5 . .
H26A O26 H26B 109.1 . .
O27 C45 H45A 110.4 . .
O27 C45 H45B 110.1 . .
H45A C45 H45B 109.5 . .
O27 C45 H45C 107.9 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C45 O27 H27 121.4 . .
C47 O29 H29A 109.5 . .
O29 C47 H47A 109.1 . .
O29 C47 H47B 109.6 . .
H47A C47 H47B 109.5 . .
O29 C47 H47C 109.8 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
O28 C46 H46A 109.5 . .
O28 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
O28 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
O28' C46 H46D 108.6 . .
O28' C46 H46E 109.9 . .
H46D C46 H46E 109.5 . .
O28' C46 H46F 109.9 . .
H46D C46 H46F 109.5 . .
H46E C46 H46F 109.5 . .
C46 O28 H28A 110.4 . .
C46 O28' H28B 109.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O5 2.239(5) .
Gd1 O3 2.360(5) 2_766
Gd1 O1 2.437(5) .
Gd1 O15 2.439(5) .
Gd1 O16 2.499(5) .
Gd1 O2 2.507(5) .
Gd1 N8 2.534(7) 2_766
Gd1 N11 2.544(6) .
Gd1 N9 2.695(6) .
Gd1 Gd2 3.9287(5) .
Gd2 O7 2.244(5) .
Gd2 O1 2.372(5) .
Gd2 O3 2.437(5) 2_766
Gd2 O18 2.455(5) .
Gd2 O17 2.457(5) .
Gd2 O4 2.516(5) 2_766
Gd2 N1 2.524(6) .
Gd2 N12 2.540(6) .
Gd2 N16 2.685(7) .
C1 O1 1.318(9) .
C1 C6 1.415(10) .
C1 C2 1.416(10) .
C2 C3 1.363(11) .
C2 O2 1.405(9) .
C3 C4 1.389(12) .
C3 H3 0.9500 .
C4 C5 1.347(12) .
C4 H4 0.9500 .
C5 C6 1.406(11) .
C5 H5 0.9500 .
C6 C8 1.435(11) .
C7 O2 1.443(9) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 N1 1.298(10) .
C8 H8 0.9500 .
C9 N6 1.304(10) .
C9 N3 1.348(9) .
C9 N2 1.370(10) .
C10 N5 1.308(10) .
C10 N4 1.348(10) .
C10 N7 1.359(10) .
C11 N8 1.289(10) .
C11 C13 1.447(11) .
C11 H11 0.9500 .
C12 O3 1.324(9) .
C12 C17 1.417(10) .
C12 C13 1.424(11) .
C13 C14 1.413(11) .
C14 C15 1.350(12) .
C14 H14 0.9500 .
C15 C16 1.393(12) .
C15 H15 0.9500 .
C16 C17 1.357(10) .
C16 H16 0.9500 .
C17 O4 1.396(9) .
C18 O4 1.438(9) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 O5 1.327(8) .
C19 C24 1.406(11) .
C19 C20 1.419(12) .
C20 O6 1.352(10) .
C20 C21 1.375(10) .
C21 C22 1.407(13) .
C21 H21 0.9500 .
C22 C23 1.357(12) .
C22 H22 0.9500 .
C23 C24 1.410(10) .
C23 H23 0.9500 .
C24 C26 1.441(11) .
C25 O6 1.416(10) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 N9 1.306(9) .
C26 H26 0.9500 .
C27 N11 1.329(10) .
C27 N10 1.343(10) .
C27 N14 1.377(10) .
C28 N12 1.298(10) .
C28 N15 1.337(9) .
C28 N13 1.400(10) .
C29 N16 1.302(9) .
C29 C31 1.444(11) .
C29 H29 0.9500 .
C30 O7 1.317(10) .
C30 C31 1.391(11) .
C30 C35 1.434(11) .
C31 C32 1.408(11) .
C32 C33 1.354(12) .
C32 H32 0.9500 .
C33 C34 1.391(13) .
C33 H33 0.9500 .
C34 C35 1.371(11) .
C34 H34 0.9500 .
C35 O8 1.355(10) .
O8 C36 1.420(11) .
O8 C36' 1.43(2) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C36' H36D 0.9800 .
C36' H36E 0.9800 .
C36' H36F 0.9800 .
C37 O15 1.414(7) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 O16 1.430(7) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C40 O18 1.408(7) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 O19 1.403(8) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C43 O21 1.367(9) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
N1 N2 1.412(8) .
N2 H2 0.8800 .
N3 N4 1.316(10) .
N5 N6 1.334(10) .
N7 N8 1.413(9) .
N7 H7 0.8800 .
N8 Gd1 2.534(7) 2_766
N9 N10 1.393(9) .
N10 H10 0.8800 .
N11 N12 1.355(8) .
N13 N14 1.277(9) .
N15 N16 1.379(8) .
N15 H15A 0.8800 .
O3 Gd1 2.360(5) 2_766
O3 Gd2 2.437(5) 2_766
O4 Gd2 2.516(5) 2_766
O15 H15B 0.9500 .
O16 H16A 0.9500 .
O18 H18 0.9500 .
O19 H19 0.8299 .
O21 H21A 0.8296 .
N17 O10 1.229(10) .
N17 O11 1.234(9) .
N17 O9 1.244(9) .
N19 O24 1.181(15) .
N19 O23 1.211(17) .
N19 O22 1.242(17) .
N18 O14 1.209(18) .
N18 O13 1.221(19) .
N18 O12 1.243(19) .
O25 C44 1.471(9) .
O25 H25 0.8299 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
O17 C39' 1.405(9) .
O17 C39 1.417(9) .
O17 H17A 0.9500 .
O17 H17B 0.9500 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C39' H39D 0.9800 .
C39' H39E 0.9800 .
C39' H39F 0.9800 .
O26 H26A 0.8301 .
O26 H26B 0.8298 .
C45 O27 1.414(10) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
O27 H27 0.8219 .
O29 C47 1.413(10) .
O29 H29A 0.8400 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C46 O28' 1.407(10) .
C46 O28 1.424(10) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C46 H46D 0.9800 .
C46 H46E 0.9800 .
C46 H46F 0.9800 .
O28 H28A 0.8226 .
O28' H28B 0.8400 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3 O26 0.95 2.56 3.120(18) 117.9 1_455
C7 H7A O22 0.98 2.63 3.39(3) 134.5 .
C7 H7B N9 0.98 2.54 3.203(11) 125.0 .
C8 H8 O28 0.95 2.52 3.34(3) 145.5 .
C18 H18A O22 0.98 2.52 3.47(2) 162.7 2_666
C18 H18B N16 0.98 2.55 3.260(11) 129.5 2_766
C25 H25B N4 0.98 2.65 3.337(11) 127.2 2_766
C29 H29 O9 0.95 2.57 3.404(11) 147.1 2_656
C36' H36E N3 0.98 2.66 3.18(9) 113.2 .
C37 H37A O11 0.98 2.65 3.291(12) 123.4 1_554
C37 H37B N9 0.98 2.70 3.229(12) 114.3 .
C38 H38C O5 0.98 2.63 3.246(11) 120.8 .
C38 H38C O6 0.98 2.61 3.520(12) 155.2 .
C40 H40C O28 0.98 2.63 3.45(3) 141.2 2_656
C43 H43C O27 0.98 2.22 3.06(5) 142.9 2_656
N2 H2 O8 0.88 2.50 3.192(9) 135.7 .
N7 H7 O6 0.88 2.43 3.157(8) 140.1 2_766
N10 H10 O19 0.88 1.95 2.733(9) 146.6 1_554
N15 H15A O9 0.88 2.08 2.937(10) 165.8 2_656
N15 H15A O10 0.88 2.59 3.133(11) 120.8 2_656
O15 H15B N17 0.95 2.48 3.367(10) 156.1 1_554
O15 H15B O9 0.95 1.88 2.779(9) 156.0 1_554
O15 H15B O11 0.95 2.42 3.131(9) 131.2 1_554
O16 H16A O12 0.95 2.05 2.90(3) 147.2 .
O16 H16A O14 0.95 1.98 2.89(2) 160.3 2_766
O16 H16A O25 0.95 2.02 2.739(13) 130.5 2_766
O18 H18 N19 0.95 2.53 3.456(18) 165.1 .
O18 H18 O24 0.95 1.78 2.641(11) 149.7 .
O19 H19 O21 0.83 1.80 2.632(10) 179.6 .
O21 H21A O11 0.83 2.00 2.826(11) 179.7 1_455
O17 H17B O26 0.95 1.65 2.592(16) 172.7 .
O26 H26A O8 0.83 1.87 2.697(18) 178.8 .
O26 H26B O22 0.83 2.23 3.06(3) 178.0 1_655
O26 H26B O23 0.83 2.59 3.18(3) 129.2 1_655
C45 H45A O28 0.98 2.66 3.40(6) 132.6 2_756
O27 H27 O10 0.82 2.55 3.07(4) 122.3 2_756
O29 H29A N5 0.84 2.61 3.34(3) 145.9 2_756
O29 H29A N6 0.84 2.41 3.13(3) 144.2 2_756
C46 H46B O28 0.98 1.68 2.39(5) 125.9 2_656
C46 H46F O29 0.98 1.69 2.50(5) 137.7 2_756
O28 H28A O28 0.82 2.33 2.75(9) 111.9 2_656
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
O1 C1 C2 C3 178.7(8) .
C6 C1 C2 C3 -2.3(13) .
O1 C1 C2 O2 -3.1(11) .
C6 C1 C2 O2 175.9(7) .
O2 C2 C3 C4 -177.1(9) .
C1 C2 C3 C4 0.9(15) .
C2 C3 C4 C5 1.9(15) .
C3 C4 C5 C6 -3.2(16) .
C4 C5 C6 C1 1.7(15) .
C4 C5 C6 C8 177.6(9) .
O1 C1 C6 C5 -180.0(8) .
C2 C1 C6 C5 1.0(12) .
O1 C1 C6 C8 4.6(14) .
C2 C1 C6 C8 -174.4(8) .
C5 C6 C8 N1 169.8(9) .
C1 C6 C8 N1 -14.5(14) .
O3 C12 C13 C14 -178.2(7) .
C17 C12 C13 C14 -0.9(11) .
O3 C12 C13 C11 -2.2(12) .
C17 C12 C13 C11 175.1(7) .
N8 C11 C13 C14 -173.7(7) .
N8 C11 C13 C12 10.1(12) .
C12 C13 C14 C15 -1.2(12) .
C11 C13 C14 C15 -177.6(8) .
C13 C14 C15 C16 2.0(13) .
C14 C15 C16 C17 -0.5(13) .
C15 C16 C17 O4 176.8(7) .
C15 C16 C17 C12 -1.7(12) .
O3 C12 C17 C16 179.8(7) .
C13 C12 C17 C16 2.4(11) .
O3 C12 C17 O4 1.1(10) .
C13 C12 C17 O4 -176.3(6) .
O5 C19 C20 O6 0.0(11) .
C24 C19 C20 O6 179.3(7) .
O5 C19 C20 C21 -178.0(8) .
C24 C19 C20 C21 1.3(13) .
O6 C20 C21 C22 179.0(8) .
C19 C20 C21 C22 -3.3(13) .
C20 C21 C22 C23 3.1(14) .
C21 C22 C23 C24 -0.8(14) .
O5 C19 C24 C23 -179.8(7) .
C20 C19 C24 C23 1.0(12) .
O5 C19 C24 C26 1.7(12) .
C20 C19 C24 C26 -177.6(8) .
C22 C23 C24 C19 -1.2(13) .
C22 C23 C24 C26 177.5(8) .
C19 C24 C26 N9 6.6(13) .
C23 C24 C26 N9 -172.0(8) .
O7 C30 C31 C32 -178.6(8) .
C35 C30 C31 C32 3.7(12) .
O7 C30 C31 C29 -0.4(13) .
C35 C30 C31 C29 -178.1(8) .
N16 C29 C31 C30 7.5(13) .
N16 C29 C31 C32 -174.3(8) .
C30 C31 C32 C33 -2.5(13) .
C29 C31 C32 C33 179.2(8) .
C31 C32 C33 C34 1.0(14) .
C32 C33 C34 C35 -1.0(15) .
C33 C34 C35 O8 177.4(9) .
C33 C34 C35 C30 2.4(14) .
O7 C30 C35 O8 3.0(12) .
C31 C30 C35 O8 -179.3(8) .
O7 C30 C35 C34 178.6(8) .
C31 C30 C35 C34 -3.7(13) .
C34 C35 O8 C36 6(3) .
C30 C35 O8 C36 -179(3) .
C34 C35 O8 C36' -20(8) .
C30 C35 O8 C36' 156(8) .
C6 C8 N1 N2 175.4(8) .
C6 C8 N1 Gd2 -12.0(13) .
N6 C9 N2 N1 16.4(12) .
N3 C9 N2 N1 -161.2(7) .
C8 N1 N2 C9 -66.8(10) .
Gd2 N1 N2 C9 119.7(7) .
N6 C9 N3 N4 9.5(13) .
N2 C9 N3 N4 -172.9(7) .
C9 N3 N4 C10 -0.4(12) .
N5 C10 N4 N3 -8.9(14) .
N7 C10 N4 N3 174.0(7) .
N4 C10 N5 N6 9.3(15) .
N7 C10 N5 N6 -173.8(8) .
N3 C9 N6 N5 -9.2(14) .
N2 C9 N6 N5 173.4(8) .
C10 N5 N6 C9 -0.2(14) .
N5 C10 N7 N8 -15.9(13) .
N4 C10 N7 N8 161.4(7) .
C13 C11 N8 N7 -175.5(7) .
C13 C11 N8 Gd1 13.1(11) 2_766
C10 N7 N8 C11 64.1(9) .
C10 N7 N8 Gd1 -123.4(7) 2_766
C24 C26 N9 N10 177.1(7) .
C24 C26 N9 Gd1 -12.0(11) .
N11 C27 N10 N9 -7.3(11) .
N14 C27 N10 N9 174.6(7) .
C26 N9 N10 C27 178.3(7) .
Gd1 N9 N10 C27 6.0(9) .
N10 C27 N11 N12 -177.8(7) .
N14 C27 N11 N12 0.1(11) .
N10 C27 N11 Gd1 4.9(10) .
N14 C27 N11 Gd1 -177.2(6) .
N15 C28 N12 N11 178.4(7) .
N13 C28 N12 N11 -2.1(12) .
N15 C28 N12 Gd2 -8.1(11) .
N13 C28 N12 Gd2 171.4(6) .
C27 N11 N12 C28 0.8(10) .
Gd1 N11 N12 C28 178.2(5) .
C27 N11 N12 Gd2 -172.8(5) .
Gd1 N11 N12 Gd2 4.6(7) .
N12 C28 N13 N14 2.5(12) .
N15 C28 N13 N14 -178.0(7) .
C28 N13 N14 C27 -1.4(11) .
N11 C27 N14 N13 0.3(12) .
N10 C27 N14 N13 178.3(7) .
N12 C28 N15 N16 0.7(12) .
N13 C28 N15 N16 -178.8(6) .
C31 C29 N16 N15 179.1(7) .
C31 C29 N16 Gd2 -12.3(12) .
C28 N15 N16 C29 176.6(7) .
C28 N15 N16 Gd2 6.2(9) .
C3 C2 O2 C7 -0.8(12) .
C1 C2 O2 C7 -179.0(8) .
C3 C2 O2 Gd1 162.4(7) .
C1 C2 O2 Gd1 -15.8(9) .
C17 C12 O3 Gd1 151.0(5) 2_766
C13 C12 O3 Gd1 -31.8(11) 2_766
C17 C12 O3 Gd2 -25.1(9) 2_766
C13 C12 O3 Gd2 152.1(6) 2_766
C16 C17 O4 C18 0.8(11) .
C12 C17 O4 C18 179.5(6) .
C16 C17 O4 Gd2 -156.6(6) 2_766
C12 C17 O4 Gd2 22.1(8) 2_766
C24 C19 O5 Gd1 -4.9(15) .
C20 C19 O5 Gd1 174.3(7) .
C6 C1 O1 Gd2 34.1(11) .
C2 C1 O1 Gd2 -147.0(6) .
C6 C1 O1 Gd1 -157.5(6) .
C2 C1 O1 Gd1 21.5(10) .
C21 C20 O6 C25 -6.3(12) .
C19 C20 O6 C25 175.8(8) .
C31 C30 O7 Gd2 -1.0(16) .
C35 C30 O7 Gd2 176.6(7) .
