#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:05:03 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257736 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/94/7059457.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_7059457
loop_
_publ_author_name
'Gao, Wei'
'Zhou, Ai-Mei'
'Wei, Han'
'Wang, Cui-Li'
'Liu, Jie-Ping'
'Zhang, Xiu-Mei'
_publ_section_title
;
 Water-stable LnIII-based coordination polymers displaying slow magnetic
 relaxation and luminescence sensing properties
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6747
_journal_page_last               6759
_journal_paper_doi               10.1039/D0NJ00828A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C42 H34 Gd2 N4 O19'
_chemical_formula_weight         1213.23
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-03-24 deposited with the CCDC.	2020-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.957(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.026(2)
_cell_length_b                   13.6349(17)
_cell_length_c                   23.5391(19)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.32
_cell_volume                     4315.9(9)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27013
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.589
_diffrn_reflns_theta_min         2.127
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.133
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2375
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         9962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0320
_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)+(0.0193P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0653
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7935
_reflns_number_total             9962
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj00828a2.cif
_cod_data_source_block           3
_cod_depositor_comments
;Adding full bibliography for 7059455--7059460.cif.

 Adding full bibliography for 7059455--7059460.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7059457
_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   0.745
_shelx_estimated_absorpt_t_max   0.788
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd -0.00061(2) 0.10324(2) 0.15741(2) 0.01852(5) Uani 1 1 d . . . . .
Gd2 Gd 0.18203(2) 0.32410(2) 0.25479(2) 0.02001(5) Uani 1 1 d . . . . .
O1 O 0.27172(19) 0.20010(18) 0.34607(14) 0.0316(7) Uani 1 1 d . . . . .
O2 O 0.11861(18) 0.15598(17) 0.26888(13) 0.0270(6) Uani 1 1 d . . . . .
O3 O -0.0088(2) -0.1581(2) 0.31456(15) 0.0425(8) Uani 1 1 d . . . . .
O4 O 0.1019(2) -0.25466(18) 0.39698(15) 0.0380(7) Uani 1 1 d . . . . .
O5 O 0.40791(18) -0.0428(2) 0.53299(14) 0.0381(7) Uani 1 1 d . . . . .
O6 O 0.1636(2) 0.49337(18) 0.26279(17) 0.0451(8) Uani 1 1 d . . . . .
O7 O 0.07990(19) 0.59709(18) 0.28619(14) 0.0304(6) Uani 1 1 d . . . . .
O8 O 0.02834(19) 0.93345(17) 0.19023(15) 0.0310(7) Uani 1 1 d . . . . .
O9 O 0.1496(2) 1.00146(18) 0.18806(16) 0.0377(7) Uani 1 1 d . . . . .
O10 O 0.3754(2) 0.7133(2) 0.22123(18) 0.0503(9) Uani 1 1 d . . . . .
O11 O 0.11524(18) 0.20054(17) 0.14937(13) 0.0248(6) Uani 1 1 d . . . . .
O12 O 0.27530(19) 0.21939(19) 0.22438(14) 0.0312(6) Uani 1 1 d . . . . .
O13 O 0.16102(18) -0.02047(19) -0.07881(13) 0.0300(6) Uani 1 1 d . . . . .
O14 O 0.0582(2) -0.0391(2) -0.04490(14) 0.0360(7) Uani 1 1 d . . . . .
O15 O 0.4054(2) 0.24115(19) 0.07431(16) 0.0376(7) Uani 1 1 d . . . . .
O16 O 0.1400(2) 0.34394(19) 0.33979(15) 0.0344(7) Uani 1 1 d . . . . .
H16A H 0.0864 0.3721 0.3227 0.052 Uiso 1 1 calc R U . . .
H16C H 0.170(4) 0.381(3) 0.363(3) 0.052 Uiso 1 1 d . U . . .
O17 O 0.2029(3) 0.4001(2) 0.16912(18) 0.0487(9) Uani 1 1 d . . . . .
H17A H 0.1584 0.4403 0.1475 0.073 Uiso 1 1 calc R U . . .
H17B H 0.250(4) 0.419(4) 0.171(3) 0.073 Uiso 1 1 d . U . . .
O18 O 0.3397(2) 0.3870(2) 0.33185(17) 0.0444(9) Uani 1 1 d . . . . .
H18A H 0.3363 0.4468 0.3340 0.067 Uiso 1 1 calc R U . . .
H18C H 0.396(4) 0.354(3) 0.343(3) 0.067 Uiso 1 1 d . U . . .
O19 O 0.8958(4) 0.0352(4) 0.4220(3) 0.132(2) Uani 1 1 d . . . . .
N1 N 0.3727(4) 0.0356(3) 0.6677(2) 0.0623(12) Uani 1 1 d . . . . .
N2 N 0.5939(3) 0.0627(3) 0.1011(2) 0.0449(10) Uani 1 1 d . . . . .
N3 N 0.4850(3) 0.8143(3) 0.1360(2) 0.0486(10) Uani 1 1 d . . . . .
N4 N 1.0078(3) 0.1549(4) 0.4522(2) 0.0670(13) Uani 1 1 d . . . . .
C1 C 0.2009(3) 0.1424(3) 0.32580(19) 0.0236(8) Uani 1 1 d . . . . .
C2 C 0.2111(3) 0.0564(3) 0.36939(19) 0.0246(8) Uani 1 1 d . . . . .
C3 C 0.1367(3) -0.0126(2) 0.34950(19) 0.0236(8) Uani 1 1 d . . . . .
H3B H 0.0766 -0.0058 0.3081 0.028 Uiso 1 1 calc R U . . .
C4 C 0.1515(3) -0.0919(2) 0.39113(19) 0.0232(8) Uani 1 1 d . . . . .
C5 C 0.2408(3) -0.1002(3) 0.45431(19) 0.0265(9) Uani 1 1 d . . . . .
H5A H 0.2510 -0.1523 0.4829 0.032 Uiso 1 1 calc R U . . .
C6 C 0.3139(3) -0.0296(3) 0.47369(19) 0.0268(9) Uani 1 1 d . . . . .
C7 C 0.3005(3) 0.0475(3) 0.4322(2) 0.0299(9) Uani 1 1 d . . . . .
H7A H 0.3507 0.0936 0.4458 0.036 Uiso 1 1 calc R U . . .
C8 C 0.0751(3) -0.1738(3) 0.3660(2) 0.0254(8) Uani 1 1 d . . . . .
C9 C 0.4229(3) -0.0234(3) 0.5951(2) 0.0333(10) Uani 1 1 d . . . . .
C10 C 0.5163(3) -0.0463(3) 0.6504(2) 0.0475(13) Uani 1 1 d . . . . .
H10A H 0.5643 -0.0740 0.6448 0.057 Uiso 1 1 calc R U . . .
C11 C 0.5361(4) -0.0271(4) 0.7136(3) 0.0656(16) Uani 1 1 d . . . . .
H11A H 0.5981 -0.0414 0.7519 0.079 Uiso 1 1 calc R U . . .
C12 C 0.4629(5) 0.0136(4) 0.7194(3) 0.0691(18) Uani 1 1 d . . . . .
H12A H 0.4777 0.0266 0.7627 0.083 Uiso 1 1 calc R U . . .
C13 C 0.3542(4) 0.0175(3) 0.6059(3) 0.0476(12) Uani 1 1 d . . . . .
H13A H 0.2918 0.0335 0.5684 0.057 Uiso 1 1 calc R U . . .
C14 C 0.2061(3) 0.1927(2) 0.16755(19) 0.0218(8) Uani 1 1 d . . . . .
C15 C 0.2298(3) 0.1593(3) 0.11725(19) 0.0236(8) Uani 1 1 d . . . . .
C16 C 0.1717(3) 0.0915(3) 0.06585(19) 0.0243(8) Uani 1 1 d . . . . .
H16B H 0.1167 0.0623 0.0625 0.029 Uiso 1 1 calc R U . . .
C17 C 0.1980(3) 0.0688(3) 0.01980(19) 0.0237(8) Uani 1 1 d . . . . .
C18 C 0.2777(3) 0.1152(3) 0.0226(2) 0.0302(9) Uani 1 1 d . . . . .
H18B H 0.2938 0.1003 -0.0089 0.036 Uiso 1 1 calc R U . . .
C19 C 0.3324(3) 0.1837(3) 0.0729(2) 0.0288(9) Uani 1 1 d . . . . .
C20 C 0.3102(3) 0.2047(3) 0.1203(2) 0.0280(9) Uani 1 1 d . . . . .
H20A H 0.3490 0.2495 0.1547 0.034 Uiso 1 1 calc R U . . .
C21 C 0.1352(3) -0.0017(3) -0.03757(19) 0.0245(8) Uani 1 1 d . . . . .
C22 C 0.4875(3) 0.1981(3) 0.0802(2) 0.0292(9) Uani 1 1 d . . . . .
C23 C 0.5491(3) 0.2598(3) 0.0736(2) 0.0444(12) Uani 1 1 d . . . . .
H23A H 0.5343 0.3261 0.0645 0.053 Uiso 1 1 calc R U . . .
C24 C 0.6331(3) 0.2212(4) 0.0808(3) 0.0563(14) Uani 1 1 d . . . . .
H24A H 0.6770 0.2616 0.0775 0.068 Uiso 1 1 calc R U . . .
C25 C 0.6525(3) 0.1223(4) 0.0930(2) 0.0475(12) Uani 1 1 d . . . . .
H25A H 0.7081 0.0964 0.0956 0.057 Uiso 1 1 calc R U . . .
C26 C 0.5122(3) 0.1013(3) 0.0950(2) 0.0387(11) Uani 1 1 d . . . . .
H26A H 0.4709 0.0607 0.1009 0.046 Uiso 1 1 calc R U . . .
C27 C 0.1361(3) 0.5776(2) 0.26633(19) 0.0230(8) Uani 1 1 d . . . . .
C28 C 0.1743(3) 0.6620(2) 0.2458(2) 0.0257(9) Uani 1 1 d . . . . .
C29 C 0.1284(3) 0.7526(3) 0.23359(19) 0.0254(8) Uani 1 1 d . . . . .
H29A H 0.0740 0.7606 0.2374 0.031 Uiso 1 1 calc R U . . .
C30 C 0.1647(3) 0.8321(2) 0.2155(2) 0.0280(9) Uani 1 1 d . . . . .
C31 C 0.2484(3) 0.8204(3) 0.2125(2) 0.0377(11) Uani 1 1 d . . . . .
H31A H 0.2753 0.8739 0.2033 0.045 Uiso 1 1 calc R U . . .
C32 C 0.2915(3) 0.7284(3) 0.2231(2) 0.0374(11) Uani 1 1 d . . . . .
C33 C 0.2549(3) 0.6493(3) 0.2394(2) 0.0296(9) Uani 1 1 d . . . . .
H33A H 0.2840 0.5879 0.2461 0.035 Uiso 1 1 calc R U . . .
C34 C 0.1125(3) 0.9285(3) 0.1977(2) 0.0272(9) Uani 1 1 d . . . . .
C35 C 0.3786(3) 0.7549(3) 0.1695(2) 0.0333(10) Uani 1 1 d . . . . .
C36 C 0.2970(3) 0.7748(3) 0.1064(3) 0.0466(13) Uani 1 1 d . . . . .
H36A H 0.2334 0.7599 0.0958 0.056 Uiso 1 1 calc R U . . .
C37 C 0.3107(4) 0.8175(3) 0.0586(3) 0.0517(14) Uani 1 1 d . . . . .
H37A H 0.2566 0.8327 0.0156 0.062 Uiso 1 1 calc R U . . .
C38 C 0.4053(4) 0.8367(3) 0.0762(2) 0.0501(13) Uani 1 1 d . . . . .
H38A H 0.4143 0.8671 0.0446 0.060 Uiso 1 1 calc R U . . .
C39 C 0.4708(3) 0.7740(3) 0.1820(2) 0.0398(11) Uani 1 1 d . . . . .
H39A H 0.5263 0.7583 0.2243 0.048 Uiso 1 1 calc R U . . .
C40 C 1.0874(6) 0.1930(6) 0.4463(5) 0.133(3) Uani 1 1 d . . . . .
H40A H 1.1126 0.2525 0.4720 0.199 Uiso 1 1 calc R U . . .
H40B H 1.1399 0.1455 0.4635 0.199 Uiso 1 1 calc R U . . .
H40C H 1.0623 0.2063 0.3996 0.199 Uiso 1 1 calc R U . . .
C41 C 0.9849(5) 0.2091(6) 0.4940(4) 0.122(3) Uani 1 1 d . . . . .
H41A H 1.0269 0.2659 0.5117 0.184 Uiso 1 1 calc R U . . .
H41B H 0.9165 0.2294 0.4676 0.184 Uiso 1 1 calc R U . . .
H41C H 0.9957 0.1685 0.5307 0.184 Uiso 1 1 calc R U . . .
C42 C 0.9629(5) 0.0717(5) 0.4196(3) 0.083(2) Uani 1 1 d . . . . .
H42A H 0.9839 0.0408 0.3943 0.099 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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
O7 Gd1 O2 74.67(9) 2_545 . ?
O7 Gd1 O11 140.70(9) 2_545 . ?
O2 Gd1 O11 73.95(9) . . ?
O7 Gd1 O4 84.89(10) 2_545 2 ?
O2 Gd1 O4 104.47(9) . 2 ?
O11 Gd1 O4 80.66(9) . 2 ?
O7 Gd1 O8 81.32(9) 2_545 1_545 ?
O2 Gd1 O8 92.18(9) . 1_545 ?
O11 Gd1 O8 122.79(8) . 1_545 ?
O4 Gd1 O8 154.74(9) 2 1_545 ?
O7 Gd1 O14 127.97(9) 2_545 3 ?
O2 Gd1 O14 155.74(9) . 3 ?
O11 Gd1 O14 87.94(9) . 3 ?
O4 Gd1 O14 87.92(10) 2 3 ?
O8 Gd1 O14 84.07(10) 1_545 3 ?
O7 Gd1 O13 74.81(9) 2_545 3 ?
O2 Gd1 O13 148.33(9) . 3 ?
O11 Gd1 O13 137.30(9) . 3 ?
O4 Gd1 O13 80.99(9) 2 3 ?
O8 Gd1 O13 75.03(9) 1_545 3 ?
O14 Gd1 O13 53.17(9) 3 3 ?
O7 Gd1 O9 124.05(9) 2_545 1_545 ?
O2 Gd1 O9 77.32(9) . 1_545 ?
O11 Gd1 O9 70.35(8) . 1_545 ?
O4 Gd1 O9 149.36(9) 2 1_545 ?
O8 Gd1 O9 52.44(8) 1_545 1_545 ?
O14 Gd1 O9 81.49(10) 3 1_545 ?
O13 Gd1 O9 113.87(9) 3 1_545 ?
O18 Gd2 O3 151.16(10) . 2 ?
O18 Gd2 O6 72.92(10) . . ?
O3 Gd2 O6 78.51(10) 2 . ?
O18 Gd2 O12 82.27(10) . . ?
O3 Gd2 O12 122.59(9) 2 . ?
O6 Gd2 O12 136.32(10) . . ?
O18 Gd2 O17 84.79(12) . . ?
O3 Gd2 O17 91.31(11) 2 . ?
O6 Gd2 O17 74.30(11) . . ?
O12 Gd2 O17 68.02(10) . . ?
O18 Gd2 O16 89.27(11) . . ?
O3 Gd2 O16 79.05(10) 2 . ?
O6 Gd2 O16 73.93(10) . . ?
O12 Gd2 O16 142.12(9) . . ?
O17 Gd2 O16 148.03(10) . . ?
O18 Gd2 O1 72.85(10) . . ?
O3 Gd2 O1 125.52(10) 2 . ?
O6 Gd2 O1 129.65(10) . . ?
O12 Gd2 O1 72.37(9) . . ?
O17 Gd2 O1 136.59(10) . . ?
O16 Gd2 O1 69.85(9) . . ?
O18 Gd2 O2 123.99(9) . . ?
O3 Gd2 O2 77.49(9) 2 . ?
O6 Gd2 O2 141.37(9) . . ?
O12 Gd2 O2 82.29(9) . . ?
O17 Gd2 O2 135.76(10) . . ?
O16 Gd2 O2 72.12(9) . . ?
O1 Gd2 O2 51.15(8) . . ?
C1 O1 Gd2 96.9(2) . . ?
C1 O2 Gd1 149.9(2) . . ?
C1 O2 Gd2 90.5(2) . . ?
Gd1 O2 Gd2 105.21(9) . . ?
C8 O3 Gd2 154.5(3) . 2_545 ?
C8 O4 Gd1 118.6(2) . 2_545 ?
C9 O5 C6 120.4(3) . . ?
C27 O6 Gd2 166.9(3) . . ?
C27 O7 Gd1 165.5(2) . 2 ?
C34 O8 Gd1 95.8(2) . 1_565 ?
C34 O9 Gd1 90.9(2) . 1_565 ?
C35 O10 C32 118.3(3) . . ?
C14 O11 Gd1 136.4(2) . . ?
C14 O11 Gd2 86.3(2) . . ?
Gd1 O11 Gd2 102.26(9) . . ?
C14 O12 Gd2 99.1(2) . . ?
C21 O13 Gd1 91.5(2) . 3 ?
C21 O14 Gd1 93.3(2) . 3 ?
C22 O15 C19 120.4(3) . . ?
Gd2 O16 H16A 109.5 . . ?
Gd2 O16 H16C 110(5) . . ?
H16A O16 H16C 97.5 . . ?
Gd2 O17 H17A 109.5 . . ?
Gd2 O17 H17B 131(4) . . ?
H17A O17 H17B 108.0 . . ?
Gd2 O18 H18A 109.5 . . ?
Gd2 O18 H18C 122(3) . . ?
H18A O18 H18C 124.6 . . ?
C12 N1 C13 116.3(5) . . ?
C25 N2 C26 117.9(4) . . ?
C38 N3 C39 117.7(4) . . ?
C42 N4 C41 124.9(6) . . ?
C42 N4 C40 118.5(6) . . ?
C41 N4 C40 116.6(5) . . ?
O1 C1 O2 121.0(3) . . ?
O1 C1 C2 119.5(3) . . ?
O2 C1 C2 119.4(3) . . ?
O1 C1 Gd2 58.00(18) . . ?
O2 C1 Gd2 63.34(18) . . ?
C2 C1 Gd2 172.7(3) . . ?
C3 C2 C7 119.8(3) . . ?
C3 C2 C1 122.9(3) . . ?
C7 C2 C1 117.3(3) . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3B 119.9 . . ?
C4 C3 H3B 119.9 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 C8 120.3(3) . . ?
C5 C4 C8 119.7(3) . . ?
C6 C5 C4 119.1(3) . . ?
C6 C5 H5A 120.5 . . ?
C4 C5 H5A 120.5 . . ?
C7 C6 C5 121.4(3) . . ?
C7 C6 O5 118.4(3) . . ?
C5 C6 O5 119.8(3) . . ?
C6 C7 C2 119.7(4) . . ?
C6 C7 H7A 120.2 . . ?
C2 C7 H7A 120.2 . . ?
O3 C8 O4 124.1(3) . . ?
O3 C8 C4 117.9(3) . . ?
O4 C8 C4 118.0(3) . . ?
O5 C9 C13 125.5(4) . . ?
O5 C9 C10 115.6(4) . . ?
C13 C9 C10 118.8(4) . . ?
C11 C10 C9 118.3(5) . . ?
C11 C10 H10A 120.9 . . ?
C9 C10 H10A 120.9 . . ?
C10 C11 C12 118.8(5) . . ?
C10 C11 H11A 120.6 . . ?
C12 C11 H11A 120.6 . . ?
N1 C12 C11 124.6(6) . . ?
N1 C12 H12A 117.7 . . ?
C11 C12 H12A 117.7 . . ?
N1 C13 C9 123.2(5) . . ?
N1 C13 H13A 118.4 . . ?
C9 C13 H13A 118.4 . . ?
O12 C14 O11 121.5(3) . . ?
O12 C14 C15 118.7(3) . . ?
O11 C14 C15 119.5(3) . . ?
O12 C14 Gd2 56.01(18) . . ?
O11 C14 Gd2 67.67(19) . . ?
C15 C14 Gd2 159.2(2) . . ?
C20 C15 C16 119.9(4) . . ?
C20 C15 C14 116.6(3) . . ?
C16 C15 C14 123.3(3) . . ?
C17 C16 C15 118.6(3) . . ?
C17 C16 H16B 120.7 . . ?
C15 C16 H16B 120.7 . . ?
C18 C17 C16 121.3(3) . . ?
C18 C17 C21 118.5(3) . . ?
C16 C17 C21 120.0(3) . . ?
C19 C18 C17 119.0(4) . . ?
C19 C18 H18B 120.5 . . ?
C17 C18 H18B 120.5 . . ?
C20 C19 C18 120.8(4) . . ?
C20 C19 O15 116.6(3) . . ?
C18 C19 O15 122.3(4) . . ?
C19 C20 C15 120.3(3) . . ?
C19 C20 H20A 119.8 . . ?
C15 C20 H20A 119.8 . . ?
O14 C21 O13 121.1(3) . . ?
O14 C21 C17 120.5(3) . . ?
O13 C21 C17 118.4(3) . . ?
O14 C21 Gd1 60.2(2) . 3 ?
O13 C21 Gd1 61.67(19) . 3 ?
C17 C21 Gd1 169.9(2) . 3 ?
C23 C22 C26 119.7(4) . . ?
C23 C22 O15 115.8(4) . . ?
C26 C22 O15 124.4(4) . . ?
C24 C23 C22 118.2(4) . . ?
C24 C23 H23A 120.9 . . ?
C22 C23 H23A 120.9 . . ?
C23 C24 C25 119.8(4) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
N2 C25 C24 122.0(4) . . ?
N2 C25 H25A 119.0 . . ?
C24 C25 H25A 119.0 . . ?
N2 C26 C22 122.4(4) . . ?
N2 C26 H26A 118.8 . . ?
C22 C26 H26A 118.8 . . ?
O7 C27 O6 125.0(3) . . ?
O7 C27 C28 117.5(3) . . ?
O6 C27 C28 117.5(3) . . ?
C29 C28 C33 120.6(3) . . ?
C29 C28 C27 119.1(3) . . ?
C33 C28 C27 120.4(3) . . ?
C28 C29 C30 119.4(3) . . ?
C28 C29 H29A 120.3 . . ?
C30 C29 H29A 120.3 . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 C34 119.8(3) . . ?
C29 C30 C34 120.3(3) . . ?
C32 C31 C30 119.6(4) . . ?
C32 C31 H31A 120.2 . . ?
C30 C31 H31A 120.2 . . ?
C33 C32 O10 117.4(3) . . ?
C33 C32 C31 120.9(4) . . ?
O10 C32 C31 121.7(3) . . ?
C32 C33 C28 119.6(3) . . ?
C32 C33 H33A 120.2 . . ?
C28 C33 H33A 120.2 . . ?
O9 C34 O8 120.9(3) . . ?
O9 C34 C30 120.4(3) . . ?
O8 C34 C30 118.7(3) . . ?
O9 C34 Gd1 63.06(19) . 1_565 ?
O8 C34 Gd1 57.82(17) . 1_565 ?
C30 C34 Gd1 175.5(3) . 1_565 ?
C39 C35 O10 116.6(4) . . ?
C39 C35 C36 118.6(4) . . ?
O10 C35 C36 124.8(4) . . ?
C35 C36 C37 119.0(4) . . ?
C35 C36 H36A 120.5 . . ?
C37 C36 H36A 120.5 . . ?
C38 C37 C36 118.4(5) . . ?
C38 C37 H37A 120.8 . . ?
C36 C37 H37A 120.8 . . ?
N3 C38 C37 123.3(5) . . ?
N3 C38 H38A 118.3 . . ?
C37 C38 H38A 118.3 . . ?
N3 C39 C35 122.9(4) . . ?
N3 C39 H39A 118.5 . . ?
C35 C39 H39A 118.5 . . ?
N4 C40 H40A 109.5 . . ?
N4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O19 C42 N4 122.5(7) . . ?
O19 C42 H42A 118.8 . . ?
N4 C42 H42A 118.8 . . ?
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 O7 2.285(3) 2_545 ?
Gd1 O2 2.366(2) . ?
Gd1 O11 2.372(2) . ?
Gd1 O4 2.402(2) 2 ?
Gd1 O8 2.405(2) 1_545 ?
Gd1 O14 2.444(3) 3 ?
Gd1 O13 2.476(2) 3 ?
Gd1 O9 2.520(3) 1_545 ?
Gd2 O18 2.329(3) . ?
Gd2 O3 2.345(3) 2 ?
Gd2 O6 2.347(3) . ?
Gd2 O12 2.439(3) . ?
Gd2 O17 2.446(3) . ?
Gd2 O16 2.448(3) . ?
Gd2 O1 2.486(2) . ?
Gd2 O2 2.601(2) . ?
O1 C1 1.242(4) . ?
O2 C1 1.283(4) . ?
O3 C8 1.246(4) . ?
O3 Gd2 2.345(3) 2_545 ?
O4 C8 1.261(4) . ?
O4 Gd1 2.402(2) 2_545 ?
O5 C9 1.372(5) . ?
O5 C6 1.401(4) . ?
O6 C27 1.249(4) . ?
O7 C27 1.248(4) . ?
O7 Gd1 2.285(3) 2 ?
O8 C34 1.263(4) . ?
O8 Gd1 2.405(2) 1_565 ?
O9 C34 1.242(4) . ?
O9 Gd1 2.520(3) 1_565 ?
O10 C35 1.369(5) . ?
O10 C32 1.386(4) . ?
O11 C14 1.280(4) . ?
O12 C14 1.240(4) . ?
O13 C21 1.271(4) . ?
O13 Gd1 2.476(2) 3 ?
O14 C21 1.258(4) . ?
O14 Gd1 2.444(3) 3 ?
O15 C22 1.378(4) . ?
O15 C19 1.392(4) . ?
O16 H16A 0.8200 . ?
O16 H16C 0.71(4) . ?
O17 H17A 0.8200 . ?
O17 H17B 0.78(5) . ?
O18 H18A 0.8200 . ?
O18 H18C 0.90(5) . ?
O19 C42 1.214(7) . ?
N1 C12 1.321(7) . ?
N1 C13 1.340(6) . ?
N2 C25 1.332(6) . ?
N2 C26 1.344(5) . ?
N3 C38 1.322(6) . ?
N3 C39 1.338(6) . ?
N4 C42 1.338(7) . ?
N4 C41 1.430(8) . ?
N4 C40 1.451(8) . ?
C1 C2 1.507(5) . ?
C2 C3 1.385(5) . ?
C2 C7 1.395(5) . ?
C3 C4 1.391(5) . ?
C3 H3B 0.9300 . ?
C4 C5 1.398(5) . ?
C4 C8 1.519(5) . ?
C5 C6 1.388(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.370(5) . ?
C7 H7A 0.9300 . ?
C9 C13 1.375(6) . ?
C9 C10 1.383(5) . ?
C10 C11 1.365(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.370(8) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.497(5) . ?
C15 C20 1.396(5) . ?
C15 C16 1.399(5) . ?
C16 C17 1.395(5) . ?
C16 H16B 0.9300 . ?
C17 C18 1.395(5) . ?
C17 C21 1.511(5) . ?
C18 C19 1.384(5) . ?
C18 H18B 0.9300 . ?
C19 C20 1.375(5) . ?
C20 H20A 0.9300 . ?
C21 Gd1 2.812(4) 3 ?
C22 C23 1.368(5) . ?
C22 C26 1.368(5) . ?
C23 C24 1.367(6) . ?
C23 H23A 0.9300 . ?
C24 C25 1.379(6) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C28 1.503(5) . ?
C28 C29 1.385(5) . ?
C28 C33 1.390(5) . ?
C29 C30 1.402(5) . ?
C29 H29A 0.9300 . ?
C30 C31 1.389(5) . ?
C30 C34 1.491(5) . ?
C31 C32 1.388(5) . ?
C31 H31A 0.9300 . ?
C32 C33 1.377(5) . ?
C33 H33A 0.9300 . ?
C34 Gd1 2.826(4) 1_565 ?
C35 C39 1.366(5) . ?
C35 C36 1.369(6) . ?
C36 C37 1.385(7) . ?
C36 H36A 0.9300 . ?
C37 C38 1.363(7) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9300 . ?
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
Gd2 O1 C1 O2 6.7(4) . . . . ?
Gd2 O1 C1 C2 -172.0(3) . . . . ?
Gd1 O2 C1 O1 116.3(5) . . . . ?
Gd2 O2 C1 O1 -6.3(4) . . . . ?
Gd1 O2 C1 C2 -65.1(6) . . . . ?
Gd2 O2 C1 C2 172.3(3) . . . . ?
Gd1 O2 C1 Gd2 122.6(5) . . . . ?
O1 C1 C2 C3 -178.1(4) . . . . ?
O2 C1 C2 C3 3.2(6) . . . . ?
O1 C1 C2 C7 1.6(5) . . . . ?
O2 C1 C2 C7 -177.1(4) . . . . ?
C7 C2 C3 C4 -1.5(6) . . . . ?
C1 C2 C3 C4 178.2(3) . . . . ?
C2 C3 C4 C5 2.1(6) . . . . ?
C2 C3 C4 C8 -172.8(3) . . . . ?
C3 C4 C5 C6 -1.2(6) . . . . ?
C8 C4 C5 C6 173.7(3) . . . . ?
C4 C5 C6 C7 -0.3(6) . . . . ?
C4 C5 C6 O5 -172.4(3) . . . . ?
C9 O5 C6 C7 108.4(4) . . . . ?
C9 O5 C6 C5 -79.2(5) . . . . ?
C5 C6 C7 C2 0.9(6) . . . . ?
O5 C6 C7 C2 173.1(4) . . . . ?
C3 C2 C7 C6 0.0(6) . . . . ?
C1 C2 C7 C6 -179.7(3) . . . . ?
Gd2 O3 C8 O4 34.7(9) 2_545 . . . ?
Gd2 O3 C8 C4 -148.3(5) 2_545 . . . ?
Gd1 O4 C8 O3 13.4(5) 2_545 . . . ?
Gd1 O4 C8 C4 -163.6(2) 2_545 . . . ?
C3 C4 C8 O3 -15.4(5) . . . . ?
C5 C4 C8 O3 169.7(4) . . . . ?
C3 C4 C8 O4 161.9(4) . . . . ?
C5 C4 C8 O4 -13.0(5) . . . . ?
C6 O5 C9 C13 -6.1(6) . . . . ?
C6 O5 C9 C10 175.1(3) . . . . ?
O5 C9 C10 C11 179.0(4) . . . . ?
C13 C9 C10 C11 0.1(7) . . . . ?
C9 C10 C11 C12 0.1(8) . . . . ?
C13 N1 C12 C11 -1.1(8) . . . . ?
C10 C11 C12 N1 0.4(9) . . . . ?
C12 N1 C13 C9 1.3(8) . . . . ?
O5 C9 C13 N1 -179.6(4) . . . . ?
C10 C9 C13 N1 -0.8(7) . . . . ?
Gd2 O12 C14 O11 -17.9(4) . . . . ?
Gd2 O12 C14 C15 156.4(3) . . . . ?
Gd1 O11 C14 O12 -87.9(4) . . . . ?
Gd2 O11 C14 O12 16.0(3) . . . . ?
Gd1 O11 C14 C15 97.9(4) . . . . ?
Gd2 O11 C14 C15 -158.2(3) . . . . ?
Gd1 O11 C14 Gd2 -103.9(3) . . . . ?
O12 C14 C15 C20 -32.7(5) . . . . ?
O11 C14 C15 C20 141.7(3) . . . . ?
Gd2 C14 C15 C20 36.6(9) . . . . ?
O12 C14 C15 C16 151.9(3) . . . . ?
O11 C14 C15 C16 -33.7(5) . . . . ?
Gd2 C14 C15 C16 -138.8(6) . . . . ?
C20 C15 C16 C17 1.9(5) . . . . ?
C14 C15 C16 C17 177.2(3) . . . . ?
C15 C16 C17 C18 -2.7(5) . . . . ?
C15 C16 C17 C21 -178.2(3) . . . . ?
C16 C17 C18 C19 1.2(6) . . . . ?
C21 C17 C18 C19 176.7(3) . . . . ?
C17 C18 C19 C20 1.2(6) . . . . ?
C17 C18 C19 O15 -172.4(3) . . . . ?
C22 O15 C19 C20 124.4(4) . . . . ?
C22 O15 C19 C18 -61.7(5) . . . . ?
C18 C19 C20 C15 -2.0(6) . . . . ?
O15 C19 C20 C15 171.9(3) . . . . ?
C16 C15 C20 C19 0.4(6) . . . . ?
C14 C15 C20 C19 -175.2(3) . . . . ?
Gd1 O14 C21 O13 -10.2(4) 3 . . . ?
Gd1 O14 C21 C17 168.4(3) 3 . . . ?
Gd1 O13 C21 O14 10.0(4) 3 . . . ?
Gd1 O13 C21 C17 -168.6(3) 3 . . . ?
C18 C17 C21 O14 -174.4(4) . . . . ?
C16 C17 C21 O14 1.1(5) . . . . ?
C18 C17 C21 O13 4.1(5) . . . . ?
C16 C17 C21 O13 179.7(3) . . . . ?
C18 C17 C21 Gd1 -83.6(16) . . . 3 ?
C16 C17 C21 Gd1 92.0(16) . . . 3 ?
C19 O15 C22 C23 173.1(4) . . . . ?
C19 O15 C22 C26 -10.1(6) . . . . ?
C26 C22 C23 C24 1.3(7) . . . . ?
O15 C22 C23 C24 178.3(4) . . . . ?
C22 C23 C24 C25 1.2(8) . . . . ?
C26 N2 C25 C24 2.1(7) . . . . ?
C23 C24 C25 N2 -3.1(8) . . . . ?
C25 N2 C26 C22 0.6(7) . . . . ?
C23 C22 C26 N2 -2.4(7) . . . . ?
O15 C22 C26 N2 -179.1(4) . . . . ?
Gd1 O7 C27 O6 41.2(13) 2 . . . ?
Gd1 O7 C27 C28 -138.2(9) 2 . . . ?
Gd2 O6 C27 O7 23.4(16) . . . . ?
Gd2 O6 C27 C28 -157.2(11) . . . . ?
O7 C27 C28 C29 -15.7(5) . . . . ?
O6 C27 C28 C29 164.9(4) . . . . ?
O7 C27 C28 C33 164.0(4) . . . . ?
O6 C27 C28 C33 -15.5(6) . . . . ?
C33 C28 C29 C30 -0.7(6) . . . . ?
C27 C28 C29 C30 178.9(3) . . . . ?
C28 C29 C30 C31 -2.5(6) . . . . ?
C28 C29 C30 C34 175.9(4) . . . . ?
C29 C30 C31 C32 4.1(7) . . . . ?
C34 C30 C31 C32 -174.3(4) . . . . ?
C35 O10 C32 C33 138.0(4) . . . . ?
C35 O10 C32 C31 -45.2(6) . . . . ?
C30 C31 C32 C33 -2.7(7) . . . . ?
C30 C31 C32 O10 -179.4(4) . . . . ?
O10 C32 C33 C28 176.4(4) . . . . ?
C31 C32 C33 C28 -0.5(7) . . . . ?
C29 C28 C33 C32 2.2(6) . . . . ?
C27 C28 C33 C32 -177.4(4) . . . . ?
Gd1 O9 C34 O8 -0.6(4) 1_565 . . . ?
Gd1 O9 C34 C30 176.7(3) 1_565 . . . ?
Gd1 O8 C34 O9 0.6(4) 1_565 . . . ?
Gd1 O8 C34 C30 -176.7(3) 1_565 . . . ?
C31 C30 C34 O9 -8.6(6) . . . . ?
C29 C30 C34 O9 173.0(4) . . . . ?
C31 C30 C34 O8 168.8(4) . . . . ?
C29 C30 C34 O8 -9.6(6) . . . . ?
C32 O10 C35 C39 154.1(4) . . . . ?
C32 O10 C35 C36 -28.4(6) . . . . ?
C39 C35 C36 C37 -2.8(6) . . . . ?
O10 C35 C36 C37 179.8(4) . . . . ?
C35 C36 C37 C38 0.9(7) . . . . ?
C39 N3 C38 C37 -2.5(7) . . . . ?
C36 C37 C38 N3 1.9(7) . . . . ?
C38 N3 C39 C35 0.4(7) . . . . ?
O10 C35 C39 N3 179.9(4) . . . . ?
C36 C35 C39 N3 2.3(7) . . . . ?
C41 N4 C42 O19 1.4(11) . . . . ?
C40 N4 C42 O19 -180.0(7) . . . . ?
