#------------------------------------------------------------------------------
#$Date: 2018-04-04 04:37:37 +0300 (Wed, 04 Apr 2018) $
#$Revision: 207220 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/04/7230405.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_7230405
loop_
_publ_author_name
'Qin, Yaru'
'Ge, Yu'
'Zhang, Shasha'
'Sun, Hao'
'Jing, Yu'
'Li, Yahong'
'Liu, Wei'
_publ_section_title
;
 A series of Ln4III clusters: Dy4 single molecule magnet and Tb4
 multi-responsive luminescent sensor for Fe3+,
 CrO42−/Cr2O72− and 4-nitroaniline
;
_journal_issue                   23
_journal_name_full               'RSC Advances'
_journal_page_first              12641
_journal_paper_doi               10.1039/C8RA01485J
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C74 H78 Gd4 N6 O26, 2(C H4 O)'
_chemical_formula_sum            'C76 H86 Gd4 N6 O28'
_chemical_formula_weight         2160.50
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-03-20
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2018-03-20 deposited with the CCDC.
2018-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.961(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.4900(7)
_cell_length_b                   11.9674(6)
_cell_length_c                   24.5060(13)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.28
_cell_volume                     3934.9(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.01
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0954
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            59585
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_min         2.280
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.413
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1752 before and 0.0666 after correction. The Ratio of minimum to maximum transmission is 0.8989. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         9047
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0001P)²+13.9310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0683
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6827
_reflns_number_total             9047
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ra01485j2.cif
_cod_data_source_block           mo_gd4xws_0m
_cod_database_code               7230405
_shelx_shelxl_version_number     2016/6
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C37) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C0AA) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: C37(0.5) H37A(0.5) H37B(0.5) H37C(0.5) C0AA(0.5) H0AA(0.5)
 H0AB(0.5) H0AC(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C24(H24A,H24B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C9(H9), C11(H11), C12(H12), C13(H13), C20(H20),
 C21(H21), C22(H22), C25(H25), C27(H27), C28(H28), C29(H29)
4.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C32(H32A,H32B,
 H32C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C),
 C0AA(H0AA,H0AB,H0AC), C38(H38A,H38B,H38C)
4.d Idealised tetrahedral OH refined as rotating group:
 O14(H14)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.18498(2) 0.69397(2) 0.64498(2) 0.01562(7) Uani 1 1 d . . . . .
Gd2 Gd 0.10000(2) 0.92602(2) 0.55009(2) 0.01612(7) Uani 1 1 d . . . . .
O1 O 0.0511(2) 0.7575(3) 0.58686(13) 0.0166(8) Uani 1 1 d . . . . .
O2 O 0.0258(3) 0.7802(3) 0.47944(14) 0.0247(9) Uani 1 1 d . . . . .
O3 O 0.2496(2) 0.5248(3) 0.64918(14) 0.0209(8) Uani 1 1 d . . . . .
O4 O 0.4155(3) 0.3929(3) 0.68206(15) 0.0264(9) Uani 1 1 d . . . . .
O5 O 0.2150(2) 0.8929(3) 0.62946(13) 0.0179(8) Uani 1 1 d . . . . .
O6 O 0.3520(2) 0.7574(3) 0.67955(15) 0.0231(9) Uani 1 1 d . . . . .
O7 O 0.0675(2) 1.0266(3) 0.46999(14) 0.0213(8) Uani 1 1 d . . . . .
O8 O -0.0002(3) 1.0103(3) 0.36847(14) 0.0251(9) Uani 1 1 d . . . . .
O9 O 0.2279(3) 0.8429(3) 0.51156(14) 0.0227(8) Uani 1 1 d . . . . .
O10 O 0.2692(2) 0.6955(3) 0.56489(14) 0.0230(8) Uani 1 1 d . . . . .
O11 O 0.2146(3) 0.6551(3) 0.74760(15) 0.0312(10) Uani 1 1 d . . . . .
O12 O 0.1032(3) 0.7774(3) 0.72128(15) 0.0304(10) Uani 1 1 d . . . . .
O13 O 0.1375(3) 0.7439(4) 0.80855(16) 0.0383(11) Uani 1 1 d . . . . .
N1 N 0.0463(3) 0.5607(4) 0.65886(17) 0.0192(10) Uani 1 1 d . . . . .
N2 N 0.2154(3) 1.0872(4) 0.55005(19) 0.0269(11) Uani 1 1 d . . . . .
N3 N 0.1518(3) 0.7256(4) 0.76079(19) 0.0275(11) Uani 1 1 d . . . . .
C1 C -0.0194(4) 0.6927(4) 0.5587(2) 0.0196(11) Uani 1 1 d . . . . .
C2 C -0.0340(4) 0.7021(5) 0.5013(2) 0.0240(12) Uani 1 1 d . . . . .
C3 C 0.0496(4) 0.7621(5) 0.4244(2) 0.0307(14) Uani 1 1 d . . . . .
H3A H -0.009949 0.774563 0.398698 0.046 Uiso 1 1 calc GR . . . .
H3B H 0.072889 0.685159 0.420794 0.046 Uiso 1 1 calc GR . . . .
H3C H 0.102130 0.814182 0.416276 0.046 Uiso 1 1 calc GR . . . .
C4 C -0.1044(4) 0.6360(5) 0.4702(2) 0.0313(14) Uani 1 1 d . . . . .
H4 H -0.113009 0.641638 0.431368 0.038 Uiso 1 1 calc R . . . .
C5 C -0.1613(4) 0.5621(5) 0.4975(2) 0.0342(15) Uani 1 1 d . . . . .
H5 H -0.209674 0.516827 0.477057 0.041 Uiso 1 1 calc R . . . .
C6 C -0.1486(4) 0.5534(5) 0.5538(2) 0.0305(14) Uani 1 1 d . . . . .
H6 H -0.188367 0.502335 0.571682 0.037 Uiso 1 1 calc R . . . .
C7 C -0.0776(4) 0.6189(5) 0.5850(2) 0.0245(13) Uani 1 1 d . . . . .
C8 C -0.0565(4) 0.6052(4) 0.6462(2) 0.0223(12) Uani 1 1 d . . . . .
H8A H -0.062640 0.678122 0.664644 0.027 Uiso 1 1 calc R . . . .
H8B H -0.105243 0.552875 0.659841 0.027 Uiso 1 1 calc R . . . .
C9 C 0.0520(4) 0.4599(4) 0.6762(2) 0.0201(12) Uani 1 1 d . . . . .
H9 H -0.009046 0.423634 0.681183 0.024 Uiso 1 1 calc R . . . .
C10 C 0.1430(4) 0.3948(4) 0.6892(2) 0.0177(11) Uani 1 1 d . . . . .
C11 C 0.1348(4) 0.2933(4) 0.7174(2) 0.0240(12) Uani 1 1 d . . . . .
H11 H 0.070830 0.268370 0.725134 0.029 Uiso 1 1 calc R . . . .
C12 C 0.2169(4) 0.2296(5) 0.7340(2) 0.0278(14) Uani 1 1 d . . . . .
H12 H 0.210383 0.162480 0.754014 0.033 Uiso 1 1 calc R . . . .
C13 C 0.3096(4) 0.2648(5) 0.7211(2) 0.0256(13) Uani 1 1 d . . . . .
H13 H 0.367028 0.221483 0.732585 0.031 Uiso 1 1 calc R . . . .
C14 C 0.3198(4) 0.3620(5) 0.6917(2) 0.0219(12) Uani 1 1 d . . . . .
C15 C 0.2376(4) 0.4311(4) 0.6758(2) 0.0183(11) Uani 1 1 d . . . . .
C16 C 0.4299(4) 0.4171(5) 0.6258(2) 0.0337(15) Uani 1 1 d . . . . .
H16A H 0.401312 0.356743 0.602172 0.051 Uiso 1 1 calc GR . . . .
H16B H 0.501405 0.423281 0.622231 0.051 Uiso 1 1 calc GR . . . .
H16C H 0.396926 0.487726 0.614855 0.051 Uiso 1 1 calc GR . . . .
C17 C 0.3076(4) 0.9328(5) 0.6416(2) 0.0189(11) Uani 1 1 d . . . . .
C18 C 0.3834(4) 0.8642(4) 0.6668(2) 0.0204(12) Uani 1 1 d . . . . .
C19 C 0.4242(4) 0.6838(5) 0.7088(2) 0.0335(15) Uani 1 1 d . . . . .
H19A H 0.392830 0.611665 0.715048 0.050 Uiso 1 1 calc GR . . . .
H19B H 0.448328 0.717385 0.744219 0.050 Uiso 1 1 calc GR . . . .
H19C H 0.480392 0.672436 0.687107 0.050 Uiso 1 1 calc GR . . . .
C20 C 0.4806(4) 0.9002(5) 0.6790(2) 0.0242(13) Uani 1 1 d . . . . .
H20 H 0.530000 0.851435 0.696211 0.029 Uiso 1 1 calc R . . . .
C21 C 0.5044(4) 1.0079(5) 0.6659(2) 0.0302(14) Uani 1 1 d . . . . .
H21 H 0.571083 1.033369 0.673542 0.036 Uiso 1 1 calc R . . . .
C22 C 0.4327(4) 1.0793(5) 0.6417(2) 0.0279(13) Uani 1 1 d . . . . .
H22 H 0.450132 1.153610 0.632982 0.033 Uiso 1 1 calc R . . . .
C23 C 0.3347(4) 1.0430(4) 0.6300(2) 0.0194(12) Uani 1 1 d . . . . .
C24 C 0.2563(4) 1.1239(4) 0.6048(2) 0.0266(13) Uani 1 1 d . . . . .
H24A H 0.201755 1.129648 0.628708 0.032 Uiso 1 1 calc R . . . .
H24B H 0.286330 1.198956 0.602188 0.032 Uiso 1 1 calc R . . . .
C25 C 0.2537(4) 1.1300(5) 0.5087(2) 0.0302(14) Uani 1 1 d . . . . .
H25 H 0.306643 1.181872 0.516414 0.036 Uiso 1 1 calc R . . . .
C26 C 0.2226(4) 1.1054(5) 0.4512(2) 0.0273(14) Uani 1 1 d . . . . .
C27 C 0.2838(4) 1.1382(6) 0.4112(3) 0.0450(19) Uani 1 1 d . . . . .
H27 H 0.345660 1.173959 0.421825 0.054 Uiso 1 1 calc R . . . .
C28 C 0.2547(5) 1.1189(6) 0.3567(3) 0.0481(19) Uani 1 1 d . . . . .
H28 H 0.298517 1.136608 0.330029 0.058 Uiso 1 1 calc R . . . .
C29 C 0.1617(4) 1.0736(6) 0.3405(2) 0.0394(16) Uani 1 1 d . . . . .
H29 H 0.141540 1.061214 0.302660 0.047 Uiso 1 1 calc R . . . .
C30 C 0.0996(4) 1.0471(5) 0.3786(2) 0.0262(13) Uani 1 1 d . . . . .
C31 C 0.1302(4) 1.0573(5) 0.4348(2) 0.0224(12) Uani 1 1 d . . . . .
C32 C -0.0319(4) 0.9826(5) 0.3127(2) 0.0300(14) Uani 1 1 d . . . . .
H32A H -0.102587 0.962051 0.309222 0.045 Uiso 1 1 calc GR . . . .
H32B H 0.007490 0.919570 0.301301 0.045 Uiso 1 1 calc GR . . . .
H32C H -0.022378 1.047287 0.289242 0.045 Uiso 1 1 calc GR . . . .
C33 C 0.2851(4) 0.7632(5) 0.5272(2) 0.0214(12) Uani 1 1 d . . . . .
C34 C 0.3790(4) 0.7508(5) 0.4975(2) 0.0262(13) Uani 1 1 d . . . . .
C35 C 0.3463(5) 0.7403(6) 0.4357(3) 0.051(2) Uani 1 1 d . U . . .
H35A H 0.304469 0.673798 0.428961 0.077 Uiso 1 1 calc GR . . . .
H35B H 0.405373 0.733615 0.415777 0.077 Uiso 1 1 calc GR . . . .
H35C H 0.308343 0.806852 0.423008 0.077 Uiso 1 1 calc GR . . . .
C36 C 0.4385(4) 0.8596(6) 0.5063(3) 0.0445(18) Uani 1 1 d . . . . .
H36A H 0.397337 0.922506 0.491817 0.067 Uiso 1 1 calc GR . . . .
H36B H 0.498570 0.855094 0.487170 0.067 Uiso 1 1 calc GR . . . .
H36C H 0.457482 0.870689 0.545653 0.067 Uiso 1 1 calc GR . . . .
C37 C 0.4523(14) 0.6644(15) 0.5277(7) 0.038(5) Uani 0.5 1 d . U P A 1
H37A H 0.471614 0.689787 0.565319 0.057 Uiso 0.5 1 calc GR . P A 1
H37B H 0.511839 0.657795 0.508158 0.057 Uiso 0.5 1 calc GR . P A 1
H37C H 0.419445 0.591486 0.528509 0.057 Uiso 0.5 1 calc GR . P A 1
C0AA C 0.4281(14) 0.6407(17) 0.5097(7) 0.045(5) Uani 0.5 1 d . U P A 2
H0AA H 0.452549 0.636929 0.548683 0.067 Uiso 0.5 1 calc GR . P A 2
H0AB H 0.484102 0.632310 0.487551 0.067 Uiso 0.5 1 calc GR . P A 2
H0AC H 0.379790 0.580597 0.500695 0.067 Uiso 0.5 1 calc GR . P A 2
O14 O 0.6187(4) 0.5212(4) 0.7114(3) 0.0674(15) Uani 1 1 d . . . . .
H14 H 0.573215 0.492835 0.727858 0.101 Uiso 1 1 calc GR . . . .
C38 C 0.6912(5) 0.4390(6) 0.7036(3) 0.055(2) Uani 1 1 d . . . . .
H38A H 0.722946 0.456234 0.670446 0.083 Uiso 1 1 calc GR . . . .
H38B H 0.659125 0.365532 0.699686 0.083 Uiso 1 1 calc GR . . . .
H38C H 0.741705 0.438203 0.735406 0.083 Uiso 1 1 calc GR . . . .
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'
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'
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
O1 Gd1 O5 73.48(11) . .
O1 Gd1 O6 138.17(12) . .
O1 Gd1 O10 84.17(12) . .
O1 Gd1 O11 134.50(12) . .
O1 Gd1 O12 87.23(12) . .
O1 Gd1 N1 75.32(13) . .
O3 Gd1 O1 127.73(12) . .
O3 Gd1 O5 146.01(12) . .
O3 Gd1 O6 85.60(12) . .
O3 Gd1 O10 79.87(13) . .
O3 Gd1 O11 76.43(13) . .
O3 Gd1 O12 122.70(13) . .
O3 Gd1 N1 72.92(13) . .
O5 Gd1 O11 108.61(12) . .
O5 Gd1 O12 79.59(12) . .
O5 Gd1 N1 140.90(12) . .
O6 Gd1 O5 65.86(11) . .
O6 Gd1 O11 70.75(12) . .
O6 Gd1 O12 94.58(13) . .
O6 Gd1 N1 145.51(13) . .
O10 Gd1 O5 76.27(12) . .
O10 Gd1 O6 77.31(12) . .
O10 Gd1 O11 141.26(12) . .
O10 Gd1 O12 155.79(13) . .
O10 Gd1 N1 123.11(13) . .
O12 Gd1 O11 50.58(12) . .
O12 Gd1 N1 75.94(13) . .
N1 Gd1 O11 78.03(13) . .
O1 Gd2 Gd2 115.65(8) . 3_576
O1 Gd2 O2 64.51(11) . .
O1 Gd2 O5 74.22(11) . .
O1 Gd2 O7 89.14(12) . 3_576
O1 Gd2 O8 76.69(11) . 3_576
O1 Gd2 N2 151.17(13) . .
O2 Gd2 Gd2 71.87(8) . 3_576
O2 Gd2 O8 120.64(11) . 3_576
O5 Gd2 Gd2 159.97(8) . 3_576
O5 Gd2 O2 127.31(11) . .
O5 Gd2 O8 76.77(11) . 3_576
O5 Gd2 N2 77.00(13) . .
O7 Gd2 Gd2 33.39(8) . 3_576
O7 Gd2 Gd2 32.96(8) 3_576 3_576
O7 Gd2 O1 138.07(12) . .
O7 Gd2 O2 75.87(12) . .
O7 Gd2 O2 73.95(12) 3_576 .
O7 Gd2 O5 146.00(12) . .
O7 Gd2 O5 138.09(11) 3_576 .
O7 Gd2 O7 66.35(14) . 3_576
O7 Gd2 O8 115.29(11) . 3_576
O7 Gd2 O8 61.90(11) 3_576 3_576
O7 Gd2 N2 113.92(13) 3_576 .
O7 Gd2 N2 69.97(14) . .
O8 Gd2 Gd2 88.32(8) 3_576 3_576
O9 Gd2 Gd2 116.32(9) . 3_576
O9 Gd2 O1 92.28(12) . .
O9 Gd2 O2 71.67(12) . .
O9 Gd2 O5 79.03(12) . .
O9 Gd2 O7 141.02(12) . 3_576
O9 Gd2 O7 87.72(12) . .
O9 Gd2 O8 155.34(12) . 3_576
O9 Gd2 N2 80.60(14) . .
N2 Gd2 Gd2 92.30(10) . 3_576
N2 Gd2 O2 136.43(13) . .
N2 Gd2 O8 98.39(13) . 3_576
Gd1 O1 Gd2 106.76(13) . .
C1 O1 Gd1 125.9(3) . .
C1 O1 Gd2 120.5(3) . .
C2 O2 Gd2 113.5(3) . .
C2 O2 C3 117.4(4) . .
C3 O2 Gd2 128.5(3) . .
C15 O3 Gd1 137.6(3) . .
C14 O4 C16 116.0(4) . .
Gd2 O5 Gd1 100.59(12) . .
C17 O5 Gd1 118.4(3) . .
C17 O5 Gd2 129.2(3) . .
C18 O6 Gd1 119.9(3) . .
C18 O6 C19 117.7(4) . .
C19 O6 Gd1 122.1(3) . .
Gd2 O7 Gd2 113.65(14) . 3_576
C31 O7 Gd2 117.8(3) . 3_576
C31 O7 Gd2 128.5(3) . .
C30 O8 Gd2 109.2(3) . 3_576
C30 O8 C32 115.2(4) . .
C32 O8 Gd2 131.8(3) . 3_576
C33 O9 Gd2 132.0(3) . .
C33 O10 Gd1 138.0(3) . .
N3 O11 Gd1 95.2(3) . .
N3 O12 Gd1 98.3(3) . .
C8 N1 Gd1 115.9(3) . .
C9 N1 Gd1 128.6(3) . .
C9 N1 C8 115.5(4) . .
C24 N2 Gd2 114.2(3) . .
C25 N2 Gd2 127.7(4) . .
C25 N2 C24 117.2(5) . .
O11 N3 O12 115.9(4) . .
O13 N3 O11 122.7(5) . .
O13 N3 O12 121.4(5) . .
O1 C1 C2 118.8(5) . .
O1 C1 C7 121.8(5) . .
C7 C1 C2 119.4(5) . .
O2 C2 C1 114.6(4) . .
O2 C2 C4 124.3(5) . .
C4 C2 C1 121.1(5) . .
O2 C3 H3A 109.5 . .
O2 C3 H3B 109.5 . .
O2 C3 H3C 109.5 . .
H3A C3 H3B 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4 120.8 . .
C5 C4 C2 118.5(5) . .
C5 C4 H4 120.8 . .
C4 C5 H5 119.6 . .
C6 C5 C4 120.9(5) . .
C6 C5 H5 119.6 . .
C5 C6 H6 119.6 . .
C5 C6 C7 120.8(5) . .
C7 C6 H6 119.6 . .
C1 C7 C6 119.4(5) . .
C1 C7 C8 118.5(5) . .
C6 C7 C8 122.0(5) . .
N1 C8 C7 108.7(4) . .
N1 C8 H8A 109.9 . .
N1 C8 H8B 109.9 . .
C7 C8 H8A 109.9 . .
C7 C8 H8B 109.9 . .
H8A C8 H8B 108.3 . .
N1 C9 H9 116.7 . .
N1 C9 C10 126.6(5) . .
C10 C9 H9 116.7 . .
C11 C10 C9 117.4(5) . .
C11 C10 C15 119.8(5) . .
C15 C10 C9 122.8(5) . .
C10 C11 H11 119.2 . .
C12 C11 C10 121.5(5) . .
C12 C11 H11 119.2 . .
C11 C12 H12 120.5 . .
C11 C12 C13 118.9(5) . .
C13 C12 H12 120.5 . .
C12 C13 H13 119.5 . .
C14 C13 C12 121.0(5) . .
C14 C13 H13 119.5 . .
O4 C14 C15 121.1(5) . .
C13 C14 O4 117.2(5) . .
C13 C14 C15 121.5(5) . .
O3 C15 C10 122.4(4) . .
O3 C15 C14 120.4(5) . .
C14 C15 C10 117.2(5) . .
O4 C16 H16A 109.5 . .
O4 C16 H16B 109.5 . .
O4 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O5 C17 C18 120.6(5) . .
O5 C17 C23 123.0(5) . .
C18 C17 C23 116.4(5) . .
O6 C18 C17 114.2(4) . .
C20 C18 O6 122.8(5) . .
C20 C18 C17 123.0(5) . .
O6 C19 H19A 109.5 . .
O6 C19 H19B 109.5 . .
O6 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20 120.7 . .
C21 C20 C18 118.7(5) . .
C21 C20 H20 120.7 . .
C20 C21 H21 119.6 . .
C20 C21 C22 120.8(5) . .
C22 C21 H21 119.6 . .
C21 C22 H22 119.9 . .
C21 C22 C23 120.3(5) . .
C23 C22 H22 119.9 . .
C17 C23 C24 119.7(5) . .
C22 C23 C17 120.8(5) . .
C22 C23 C24 119.4(5) . .
N2 C24 C23 111.3(4) . .
N2 C24 H24A 109.4 . .
N2 C24 H24B 109.4 . .
C23 C24 H24A 109.4 . .
C23 C24 H24B 109.4 . .
H24A C24 H24B 108.0 . .
N2 C25 H25 117.3 . .
N2 C25 C26 125.5(5) . .
C26 C25 H25 117.3 . .
C27 C26 C25 119.3(5) . .
C31 C26 C25 121.4(5) . .
C31 C26 C27 119.2(5) . .
C26 C27 H27 119.9 . .
C28 C27 C26 120.3(6) . .
C28 C27 H27 119.9 . .
C27 C28 H28 119.8 . .
C27 C28 C29 120.3(6) . .
C29 C28 H28 119.8 . .
C28 C29 H29 120.0 . .
C30 C29 C28 119.9(6) . .
C30 C29 H29 120.0 . .
C29 C30 O8 126.7(5) . .
C29 C30 C31 121.2(5) . .
C31 C30 O8 112.1(5) . .
O7 C31 C26 122.7(5) . .
O7 C31 C30 118.3(5) . .
C26 C31 C30 118.8(5) . .
O8 C32 H32A 109.5 . .
O8 C32 H32B 109.5 . .
O8 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O9 C33 O10 124.2(5) . .
O9 C33 C34 116.1(5) . .
O10 C33 C34 119.7(5) . .
C33 C34 C35 108.0(5) . .
C33 C34 C36 107.3(5) . .
C33 C34 C37 110.7(8) . .
C35 C34 C37 120.9(8) . .
C36 C34 C35 107.4(5) . .
C36 C34 C37 101.5(8) . .
C0AA C34 C33 111.3(9) . .
C0AA C34 C35 101.5(8) . .
C0AA C34 C36 120.5(9) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C34 C37 H37A 109.5 . .
C34 C37 H37B 109.5 . .
C34 C37 H37C 109.5 . .
H37A C37 H37B 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C34 C0AA H0AA 109.5 . .
C34 C0AA H0AB 109.5 . .
C34 C0AA H0AC 109.5 . .
H0AA C0AA H0AB 109.5 . .
H0AA C0AA H0AC 109.5 . .
H0AB C0AA H0AC 109.5 . .
C38 O14 H14 109.5 . .
O14 C38 H38A 109.5 . .
O14 C38 H38B 109.5 . .
O14 C38 H38C 109.5 . .
H38A C38 H38B 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O1 2.310(3) .
Gd1 O3 2.202(3) .
Gd1 O5 2.451(3) .
Gd1 O6 2.444(3) .
Gd1 O10 2.368(3) .
Gd1 O11 2.548(4) .
Gd1 O12 2.478(4) .
Gd1 N1 2.509(4) .
Gd2 Gd2 3.8815(5) 3_576
Gd2 O1 2.332(3) .
Gd2 O2 2.586(3) .
Gd2 O5 2.391(3) .
Gd2 O7 2.305(3) .
Gd2 O7 2.332(3) 3_576
Gd2 O8 2.634(4) 3_576
Gd2 O9 2.280(3) .
Gd2 N2 2.479(5) .
O1 C1 1.359(6) .
O2 C2 1.379(6) .
O2 C3 1.434(6) .
O3 C15 1.316(6) .
O4 C14 1.387(6) .
O4 C16 1.441(6) .
O5 C17 1.342(6) .
O6 C18 1.392(6) .
O6 C19 1.448(6) .
O7 C31 1.321(6) .
O8 C30 1.414(6) .
O8 C32 1.428(6) .
O9 C33 1.261(6) .
O10 C33 1.264(6) .
O11 N3 1.261(6) .
O12 N3 1.272(6) .
O13 N3 1.225(5) .
N1 C8 1.488(6) .
N1 C9 1.279(6) .
N2 C24 1.463(7) .
N2 C25 1.289(7) .
C1 C2 1.403(7) .
C1 C7 1.385(7) .
C2 C4 1.399(7) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4 0.9500 .
C4 C5 1.388(8) .
C5 H5 0.9500 .
C5 C6 1.375(8) .
C6 H6 0.9500 .
C6 C7 1.402(7) .
C7 C8 1.507(7) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9 0.9500 .
C9 C10 1.460(7) .
C10 C11 1.407(7) .
C10 C15 1.420(7) .
C11 H11 0.9500 .
C11 C12 1.371(7) .
C12 H12 0.9500 .
C12 C13 1.388(8) .
C13 H13 0.9500 .
C13 C14 1.381(7) .
C14 C15 1.405(7) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.404(7) .
C17 C23 1.406(7) .
C18 C20 1.383(7) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20 0.9500 .
C20 C21 1.374(7) .
C21 H21 0.9500 .
C21 C22 1.378(8) .
C22 H22 0.9500 .
C22 C23 1.392(7) .
C23 C24 1.518(7) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25 0.9500 .
C25 C26 1.458(8) .
C26 C27 1.402(8) .
C26 C31 1.394(7) .
C27 H27 0.9500 .
C27 C28 1.370(9) .
C28 H28 0.9500 .
C28 C29 1.387(8) .
C29 H29 0.9500 .
C29 C30 1.355(8) .
C30 C31 1.402(7) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.531(7) .
C34 C35 1.539(8) .
C34 C36 1.533(8) .
C34 C37 1.562(18) .
C34 C0AA 1.49(2) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C0AA H0AA 0.9800 .
C0AA H0AB 0.9800 .
C0AA H0AC 0.9800 .
O14 H14 0.8400 .
O14 C38 1.414(7) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
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
C16 H16C O3 0.98 2.28 2.863(7) 117.1 .
C32 H32C O12 0.98 2.37 3.114(7) 132.6 3_576
O14 H14 O4 0.84 2.59 3.159(7) 125.9 .
