#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:32:58 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179850 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/46/7014674.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_7014674
loop_
_publ_author_name
'Kachi-Terajima, Chihiro'
'Yanagi, Katsuya'
'Kaziki, Toru'
'Kitazawa, Takafumi'
'Hasegawa, Miki'
_publ_section_title
;
 Luminescence tuning of imidazole-based lanthanide(iii) complexes [Ln =
 Sm, Eu, Gd, Tb, Dy].
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2249
_journal_page_last               2256
_journal_paper_doi               10.1039/c0dt01046d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C19 H28 Gd N13 O10'
_chemical_formula_weight         755.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.336(6)
_cell_angle_beta                 107.675(6)
_cell_angle_gamma                104.145(6)
_cell_formula_units_Z            4
_cell_length_a                   11.145(4)
_cell_length_b                   16.089(7)
_cell_length_c                   17.548(7)
_cell_measurement_reflns_used    2901
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      22.79
_cell_measurement_theta_min      2.22
_cell_volume                     2762.4(19)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_sigmaI/netI    0.1186
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12358
_diffrn_reflns_theta_full        23.53
_diffrn_reflns_theta_max         23.53
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.478
_exptl_absorpt_correction_T_max  0.6116
_exptl_absorpt_correction_T_min  0.4951
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         3.016
_refine_diff_density_min         -2.265
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         8075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0929
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0432P)²+66.3552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.1954
_reflns_number_gt                5757
_reflns_number_total             8075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01046D.TXT
_cod_data_source_block           8_GdH3L
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014674
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7129(18) 0.1875(12) 0.1103(12) 0.033(5) Uani 1 1 d . . .
H19A H 0.6651 0.1241 0.1031 0.040 Uiso 1 1 calc R . .
H19B H 0.7247 0.1894 0.0570 0.040 Uiso 1 1 calc R . .
C2 C 0.6270(17) 0.2436(11) 0.1255(11) 0.033(5) Uani 1 1 d . . .
H20A H 0.5403 0.2215 0.0775 0.039 Uiso 1 1 calc R . .
H20B H 0.6099 0.2409 0.1773 0.039 Uiso 1 1 calc R . .
C3 C 0.6517(18) 0.3808(12) 0.0904(11) 0.028(2) Uani 1 1 d . . .
H21 H 0.5615 0.3550 0.0519 0.034 Uiso 1 1 calc R . .
C4 C 0.7276(18) 0.4681(11) 0.0978(10) 0.024(4) Uani 1 1 d . . .
C5 C 0.6992(18) 0.5289(13) 0.0590(11) 0.033(5) Uani 1 1 d . . .
H23 H 0.6163 0.5209 0.0169 0.039 Uiso 1 1 calc R . .
C6 C 0.8994(18) 0.5833(14) 0.1473(11) 0.036(5) Uani 1 1 d . . .
H24 H 0.9869 0.6246 0.1798 0.043 Uiso 1 1 calc R . .
C7 C 0.9400(19) 0.1808(12) 0.1468(12) 0.037(5) Uani 1 1 d . . .
H25A H 0.9084 0.1141 0.1312 0.044 Uiso 1 1 calc R . .
H25B H 0.9412 0.1970 0.0956 0.044 Uiso 1 1 calc R . .
C8 C 1.0771(18) 0.2167(13) 0.2107(11) 0.040(5) Uani 1 1 d . . .
H26A H 1.1409 0.2069 0.1838 0.047 Uiso 1 1 calc R . .
H26B H 1.0837 0.1848 0.2535 0.047 Uiso 1 1 calc R . .
C9 C 1.2360(18) 0.3562(12) 0.3044(11) 0.028(2) Uani 1 1 d . . .
H27 H 1.3000 0.3260 0.3107 0.034 Uiso 1 1 calc R . .
C10 C 1.2678(17) 0.4474(13) 0.3503(10) 0.029(4) Uani 1 1 d . . .
C11 C 1.381(2) 0.5064(16) 0.4106(13) 0.049(6) Uani 1 1 d . . .
H29 H 1.4650 0.4968 0.4273 0.059 Uiso 1 1 calc R . .
C12 C 1.2302(17) 0.5666(12) 0.4034(11) 0.031(4) Uani 1 1 d . . .
H30 H 1.1857 0.6085 0.4144 0.037 Uiso 1 1 calc R . .
C13 C 0.8295(19) 0.1837(12) 0.2488(11) 0.037(5) Uani 1 1 d . . .
H31A H 0.8496 0.1266 0.2437 0.044 Uiso 1 1 calc R . .
H31B H 0.7354 0.1702 0.2437 0.044 Uiso 1 1 calc R . .
C14 C 0.9175(18) 0.2486(12) 0.3351(11) 0.032(4) Uani 1 1 d . . .
H32A H 0.8883 0.2290 0.3783 0.038 Uiso 1 1 calc R . .
H32B H 1.0113 0.2510 0.3477 0.038 Uiso 1 1 calc R . .
C15 C 0.8694(17) 0.3778(12) 0.3895(11) 0.028(2) Uani 1 1 d . . .
H33 H 0.8507 0.3518 0.4302 0.034 Uiso 1 1 calc R . .
C16 C 0.8565(17) 0.4635(12) 0.3884(10) 0.027(4) Uani 1 1 d . . .
C17 C 0.823(2) 0.5267(12) 0.4368(11) 0.037(5) Uani 1 1 d . . .
H35 H 0.8014 0.5233 0.4846 0.044 Uiso 1 1 calc R . .
C18 C 0.8638(16) 0.5751(12) 0.3365(11) 0.031(4) Uani 1 1 d . . .
H36 H 0.8769 0.6137 0.3035 0.037 Uiso 1 1 calc R . .
C19 C 0.6829(17) 0.3473(13) 0.8742(11) 0.041(5) Uani 1 1 d . . .
H7A H 0.6670 0.3425 0.9258 0.049 Uiso 1 1 calc R . .
H7B H 0.7137 0.4121 0.8792 0.049 Uiso 1 1 calc R . .
C20 C 0.7916(18) 0.3080(13) 0.8677(11) 0.037(5) Uani 1 1 d . . .
H8A H 0.8124 0.3155 0.8181 0.045 Uiso 1 1 calc R . .
H8B H 0.8739 0.3395 0.9187 0.045 Uiso 1 1 calc R . .
C21 C 0.8183(18) 0.1764(13) 0.9017(11) 0.031(3) Uani 1 1 d . . .
H9 H 0.9093 0.2098 0.9355 0.037 Uiso 1 1 calc R . .
C22 C 0.764(2) 0.0850(12) 0.8976(12) 0.038(5) Uani 1 1 d . . .
C23 C 0.815(2) 0.0263(17) 0.9292(12) 0.050(6) Uani 1 1 d . . .
H11 H 0.9053 0.0391 0.9635 0.060 Uiso 1 1 calc R . .
C24 C 0.610(2) -0.0364(16) 0.8627(13) 0.051(6) Uani 1 1 d . . .
H12 H 0.5240 -0.0811 0.8404 0.062 Uiso 1 1 calc R . .
C25 C 0.4428(18) 0.3183(11) 0.8226(12) 0.037(5) Uani 1 1 d . . .
H1A H 0.4451 0.3026 0.8745 0.044 Uiso 1 1 calc R . .
H1B H 0.4548 0.3835 0.8345 0.044 Uiso 1 1 calc R . .
C26 C 0.3102(16) 0.2653(11) 0.7539(11) 0.031(4) Uani 1 1 d . . .
H2A H 0.2382 0.2658 0.7758 0.038 Uiso 1 1 calc R . .
H2B H 0.2961 0.2927 0.7079 0.038 Uiso 1 1 calc R . .
C27 C 0.1996(17) 0.1159(12) 0.6653(10) 0.031(3) Uani 1 1 d . . .
H3 H 0.1211 0.1320 0.6492 0.037 Uiso 1 1 calc R . .
C28 C 0.1967(15) 0.0273(10) 0.6251(10) 0.020(4) Uani 1 1 d . . .
C29 C 0.098(2) -0.0456(11) 0.5670(12) 0.037(5) Uani 1 1 d . . .
H5 H 0.0068 -0.0510 0.5422 0.044 Uiso 1 1 calc R . .
C30 C 0.282(2) -0.0786(13) 0.6000(11) 0.037(5) Uani 1 1 d . . .
H6 H 0.3417 -0.1117 0.6016 0.044 Uiso 1 1 calc R . .
C31 C 0.5633(18) 0.3318(11) 0.7270(11) 0.035(5) Uani 1 1 d . . .
H13A H 0.6585 0.3602 0.7372 0.041 Uiso 1 1 calc R . .
H13B H 0.5203 0.3787 0.7239 0.041 Uiso 1 1 calc R . .
C32 C 0.4982(17) 0.2575(11) 0.6422(11) 0.032(4) Uani 1 1 d . . .
H14A H 0.3998 0.2411 0.6225 0.038 Uiso 1 1 calc R . .
H14B H 0.5275 0.2790 0.5999 0.038 Uiso 1 1 calc R . .
C33 C 0.5858(16) 0.1446(13) 0.6028(12) 0.036(5) Uani 1 1 d . . .
H15 H 0.5959 0.1662 0.5580 0.043 Uiso 1 1 calc R . .
C34 C 0.6265(17) 0.0690(12) 0.6177(11) 0.032(5) Uani 1 1 d . . .
C35 C 0.6772(16) 0.0138(11) 0.5757(12) 0.030(5) Uani 1 1 d . . .
H17 H 0.6955 0.0170 0.5267 0.035 Uiso 1 1 calc R . .
C36 C 0.6562(17) -0.0294(13) 0.6793(12) 0.036(5) Uani 1 1 d . . .
H18A H 0.6594 -0.0634 0.7176 0.043 Uiso 1 1 calc R . .
C37 C 0.487(2) 0.4358(13) 0.2121(12) 0.043(5) Uani 1 1 d . . .
H37A H 0.5776 0.4796 0.2389 0.064 Uiso 1 1 calc R . .
H37B H 0.4910 0.3747 0.2063 0.064 Uiso 1 1 calc R . .
H37C H 0.4353 0.4483 0.2468 0.064 Uiso 1 1 calc R . .
C38 C 0.963(3) 0.8907(18) 0.1902(16) 0.086(9) Uani 1 1 d . . .
H38A H 0.8957 0.9022 0.2118 0.129 Uiso 1 1 calc R . .
H38B H 0.9429 0.8976 0.1340 0.129 Uiso 1 1 calc R . .
H38C H 1.0515 0.9338 0.2280 0.129 Uiso 1 1 calc R . .
Gd1 Gd 0.94951(8) 0.39800(5) 0.22491(5) 0.0226(3) Uani 1 1 d . . .
Gd2 Gd 0.50673(8) 0.12453(5) 0.76960(5) 0.0199(3) Uani 1 1 d . . .
N1 N 0.8433(14) 0.2159(10) 0.1764(8) 0.032(4) Uani 1 1 d . . .
N2 N 0.7029(13) 0.3361(8) 0.1347(8) 0.021(3) Uani 1 1 d . . .
N3 N 0.8582(14) 0.5046(9) 0.1543(9) 0.028(4) Uani 1 1 d . . .
N4 N 0.8081(15) 0.6021(10) 0.0902(9) 0.036(4) Uani 1 1 d . . .
H15A H 0.8178 0.6520 0.0762 0.044 Uiso 1 1 calc R . .
N5 N 1.1111(19) 0.3163(9) 0.2523(10) 0.050(5) Uani 1 1 d . . .
N6 N 1.1701(14) 0.4874(9) 0.3461(8) 0.024(3) Uani 1 1 d . . .
N7 N 1.3577(16) 0.5829(12) 0.4444(9) 0.043(4) Uani 1 1 d . . .
H18 H 1.4152 0.6321 0.4847 0.052 Uiso 1 1 calc R . .
N8 N 0.9062(13) 0.3370(9) 0.3355(9) 0.025(3) Uani 1 1 d . . .
N9 N 0.8788(13) 0.4944(9) 0.3241(8) 0.024(3) Uani 1 1 d . . .
N10 N 0.8276(14) 0.5940(10) 0.4025(9) 0.032(4) Uani 1 1 d . . .
H39 H 0.8095 0.6430 0.4208 0.039 Uiso 1 1 calc R . .
N11 N 1.0454(14) 0.4216(10) 0.0963(9) 0.029(4) Uani 1 1 d . . .
N12 N 0.5547(13) 0.3005(10) 0.7999(9) 0.032(4) Uani 1 1 d . . .
N13 N 0.7442(15) 0.2142(9) 0.8596(8) 0.027(4) Uani 1 1 d . . .
N14 N 0.6269(14) 0.0424(9) 0.8534(8) 0.0254(19) Uani 1 1 d . . .
N15 N 0.7182(18) -0.0523(12) 0.9050(10) 0.041(4) Uani 1 1 d . . .
H7 H 0.7246 -0.1028 0.9147 0.050 Uiso 1 1 calc R . .
N16 N 0.3062(12) 0.1724(9) 0.7218(8) 0.022(3) Uani 1 1 d . . .
N17 N 0.3123(13) 0.0070(9) 0.6469(8) 0.0254(19) Uani 1 1 d . . .
N18 N 0.1523(16) -0.1089(10) 0.5508(9) 0.037(4) Uani 1 1 d . . .
H4 H 0.1095 -0.1628 0.5133 0.044 Uiso 1 1 calc R . .
N19 N 0.5356(13) 0.1818(9) 0.6517(8) 0.024(3) Uani 1 1 d . . .
N20 N 0.6109(13) 0.0402(9) 0.6828(8) 0.0254(19) Uani 1 1 d . . .
N21 N 0.6956(13) -0.0446(10) 0.6163(9) 0.031(4) Uani 1 1 d . . .
H10 H 0.7292 -0.0872 0.6032 0.037 Uiso 1 1 calc R . .
N22 N 0.4050(15) 0.0945(10) 0.8958(11) 0.041(4) Uani 1 1 d . . .
N23 N 0.4512(16) 0.7447(10) 0.6294(11) 0.036(4) Uani 1 1 d . . .
N24 N 0.7927(18) 0.7765(12) 0.9610(13) 0.051(5) Uani 1 1 d . . .
N25 N 0.7932(17) 0.7644(14) 0.5310(11) 0.053(5) Uani 1 1 d . . .
N26 N 0.1040(14) 0.7491(10) 0.3731(12) 0.038(4) Uani 1 1 d . . .
O1 O 1.1134(11) 0.4700(7) 0.1724(7) 0.028(3) Uani 1 1 d . . .
O2 O 0.9432(11) 0.3548(8) 0.0813(7) 0.032(3) Uani 1 1 d . . .
O3 O 1.0786(13) 0.4388(9) 0.0385(8) 0.054(3) Uani 1 1 d . . .
O4 O 0.3514(11) 0.0402(8) 0.8234(7) 0.031(3) Uani 1 1 d . . .
O5 O 0.4906(11) 0.1687(8) 0.9084(7) 0.034(3) Uani 1 1 d . . .
O6 O 0.3737(13) 0.0786(10) 0.9541(8) 0.054(3) Uani 1 1 d . . .
O7 O 0.4339(18) 0.7596(10) 0.5630(9) 0.073(5) Uani 1 1 d . . .
O8 O 0.4504(18) 0.7991(10) 0.6884(10) 0.073(5) Uani 1 1 d . . .
O9 O 0.4677(16) 0.6718(11) 0.6337(11) 0.075(5) Uani 1 1 d . . .
O10 O 0.879(2) 0.8437(11) 0.9803(11) 0.080(5) Uani 1 1 d . . .
O11 O 0.6866(16) 0.7673(11) 0.9115(18) 0.125(10) Uani 1 1 d . . .
O12 O 0.8142(19) 0.7060(11) 0.9742(11) 0.096(7) Uani 1 1 d . . .
O13 O 0.8269(12) 0.7726(9) 0.4714(9) 0.045(4) Uani 1 1 d . . .
O14 O 0.7242(18) 0.6877(12) 0.5267(10) 0.073(5) Uani 1 1 d . . .
O15 O 0.8206(16) 0.8323(11) 0.5919(10) 0.079(6) Uani 1 1 d . . .
O16 O 0.1282(15) 0.7340(10) 0.4408(9) 0.054(4) Uani 1 1 d . . .
O17 O 0.0382(14) 0.7985(11) 0.3546(8) 0.055(4) Uani 1 1 d . . .
O18 O 0.1392(14) 0.7104(10) 0.3167(10) 0.062(4) Uani 1 1 d . . .
O19 O 0.4241(16) 0.4429(9) 0.1307(9) 0.057(4) Uani 1 1 d . . .
H19 H 0.4414 0.4091 0.0949 0.085 Uiso 1 1 calc R . .
O20 O 0.9637(18) 0.8029(11) 0.1855(11) 0.080(5) Uani 1 1 d . . .
H20 H 0.9258 0.7699 0.1351 0.120 Uiso 1 1 calc R . .
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
_geom_angle_publ_flag
N1 C1 C2 114.8(15) . . ?
N1 C1 H19A 108.6 . . ?
C2 C1 H19A 108.6 . . ?
N1 C1 H19B 108.6 . . ?
C2 C1 H19B 108.6 . . ?
H19A C1 H19B 107.6 . . ?
N2 C2 C1 105.7(13) . . ?
N2 C2 H20A 110.6 . . ?
C1 C2 H20A 110.6 . . ?
N2 C2 H20B 110.6 . . ?
C1 C2 H20B 110.6 . . ?
H20A C2 H20B 108.7 . . ?
N2 C3 C4 120.5(17) . . ?
N2 C3 H21 119.7 . . ?
C4 C3 H21 119.7 . . ?
C5 C4 N3 108.4(15) . . ?
C5 C4 C3 132.6(18) . . ?
N3 C4 C3 118.9(16) . . ?
N4 C5 C4 108.0(17) . . ?
N4 C5 H23 126.0 . . ?
C4 C5 H23 126.0 . . ?
N3 C6 N4 114.1(17) . . ?
N3 C6 H24 123.0 . . ?
N4 C6 H24 123.0 . . ?
C8 C7 N1 113.0(14) . . ?
C8 C7 H25A 109.0 . . ?
N1 C7 H25A 109.0 . . ?
C8 C7 H25B 109.0 . . ?
N1 C7 H25B 109.0 . . ?
H25A C7 H25B 107.8 . . ?
C7 C8 N5 109.1(16) . . ?
C7 C8 H26A 109.9 . . ?
N5 C8 H26A 109.9 . . ?
C7 C8 H26B 109.9 . . ?
N5 C8 H26B 109.9 . . ?
H26A C8 H26B 108.3 . . ?
N5 C9 C10 114.9(16) . . ?
N5 C9 H27 122.5 . . ?
C10 C9 H27 122.5 . . ?
C11 C10 N6 107.0(16) . . ?
C11 C10 C9 131.0(18) . . ?
N6 C10 C9 121.4(15) . . ?
C10 C11 N7 109.1(18) . . ?
C10 C11 H29 125.4 . . ?
N7 C11 H29 125.4 . . ?
N6 C12 N7 113.8(18) . . ?
N6 C12 H30 123.1 . . ?
N7 C12 H30 123.1 . . ?
N1 C13 C14 115.5(15) . . ?
N1 C13 H31A 108.4 . . ?
C14 C13 H31A 108.4 . . ?
N1 C13 H31B 108.4 . . ?
C14 C13 H31B 108.4 . . ?
H31A C13 H31B 107.5 . . ?
N8 C14 C13 107.4(14) . . ?
N8 C14 H32A 110.2 . . ?
C13 C14 H32A 110.2 . . ?
N8 C14 H32B 110.2 . . ?
C13 C14 H32B 110.2 . . ?
H32A C14 H32B 108.5 . . ?
N8 C15 C16 118.8(17) . . ?
N8 C15 H33 120.6 . . ?
C16 C15 H33 120.6 . . ?
C17 C16 N9 108.2(16) . . ?
C17 C16 C15 135.0(17) . . ?
N9 C16 C15 116.8(14) . . ?
N10 C17 C16 106.0(15) . . ?
N10 C17 H35 127.0 . . ?
C16 C17 H35 127.0 . . ?
N9 C18 N10 109.8(17) . . ?
N9 C18 H36 125.1 . . ?
N10 C18 H36 125.1 . . ?
N12 C19 C20 112.5(14) . . ?
N12 C19 H7A 109.1 . . ?
C20 C19 H7A 109.1 . . ?
N12 C19 H7B 109.1 . . ?
C20 C19 H7B 109.1 . . ?
H7A C19 H7B 107.8 . . ?
N13 C20 C19 108.0(14) . . ?
N13 C20 H8A 110.1 . . ?
C19 C20 H8A 110.1 . . ?
N13 C20 H8B 110.1 . . ?
C19 C20 H8B 110.1 . . ?
H8A C20 H8B 108.4 . . ?
N13 C21 C22 120.4(18) . . ?
N13 C21 H9 119.8 . . ?
C22 C21 H9 119.8 . . ?
C23 C22 N14 108.2(18) . . ?
C23 C22 C21 135(2) . . ?
N14 C22 C21 116.9(17) . . ?
N15 C23 C22 109.6(19) . . ?
N15 C23 H11 125.2 . . ?
C22 C23 H11 125.2 . . ?
N14 C24 N15 117(2) . . ?
N14 C24 H12 121.6 . . ?
N15 C24 H12 121.6 . . ?
C26 C25 N12 111.9(13) . . ?
C26 C25 H1A 109.2 . . ?
N12 C25 H1A 109.2 . . ?
C26 C25 H1B 109.2 . . ?
N12 C25 H1B 109.2 . . ?
H1A C25 H1B 107.9 . . ?
N16 C26 C25 109.1(14) . . ?
N16 C26 H2A 109.9 . . ?
C25 C26 H2A 109.9 . . ?
N16 C26 H2B 109.9 . . ?
C25 C26 H2B 109.9 . . ?
H2A C26 H2B 108.3 . . ?
N16 C27 C28 120.0(15) . . ?
N16 C27 H3 120.0 . . ?
C28 C27 H3 120.0 . . ?
C29 C28 N17 108.8(15) . . ?
C29 C28 C27 132.4(16) . . ?
N17 C28 C27 118.8(14) . . ?
N18 C29 C28 106.9(18) . . ?
N18 C29 H5 126.6 . . ?
C28 C29 H5 126.6 . . ?
N18 C30 N17 108.2(16) . . ?
N18 C30 H6 125.9 . . ?
N17 C30 H6 125.9 . . ?
N12 C31 C32 114.5(14) . . ?
N12 C31 H13A 108.6 . . ?
C32 C31 H13A 108.6 . . ?
N12 C31 H13B 108.6 . . ?
C32 C31 H13B 108.6 . . ?
H13A C31 H13B 107.6 . . ?
N19 C32 C31 108.8(15) . . ?
N19 C32 H14A 109.9 . . ?
C31 C32 H14A 109.9 . . ?
N19 C32 H14B 109.9 . . ?
C31 C32 H14B 109.9 . . ?
H14A C32 H14B 108.3 . . ?
N19 C33 C34 118.2(17) . . ?
N19 C33 H15 120.9 . . ?
C34 C33 H15 120.9 . . ?
N20 C34 C35 108.5(17) . . ?
N20 C34 C33 119.3(16) . . ?
C35 C34 C33 132.1(18) . . ?
N21 C35 C34 106.5(17) . . ?
N21 C35 H17 126.7 . . ?
C34 C35 H17 126.7 . . ?
N21 C36 N20 110.9(17) . . ?
N21 C36 H18A 124.5 . . ?
N20 C36 H18A 124.5 . . ?
O19 C37 H37A 109.5 . . ?
O19 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O19 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O20 C38 H38A 109.5 . . ?
O20 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O20 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O2 Gd1 O1 53.1(3) . . ?
O2 Gd1 N5 84.2(4) . . ?
O1 Gd1 N5 77.9(5) . . ?
O2 Gd1 N8 143.3(4) . . ?
O1 Gd1 N8 147.9(4) . . ?
N5 Gd1 N8 77.9(5) . . ?
O2 Gd1 N9 144.3(4) . . ?
O1 Gd1 N9 119.5(4) . . ?
N5 Gd1 N9 130.9(5) . . ?
N8 Gd1 N9 64.6(4) . . ?
O2 Gd1 N2 76.1(4) . . ?
O1 Gd1 N2 121.1(4) . . ?
N5 Gd1 N2 128.8(5) . . ?
N8 Gd1 N2 90.7(4) . . ?
N9 Gd1 N2 83.8(4) . . ?
O2 Gd1 N6 119.8(4) . . ?
O1 Gd1 N6 70.0(4) . . ?
N5 Gd1 N6 65.0(5) . . ?
N8 Gd1 N6 80.8(4) . . ?
N9 Gd1 N6 78.2(4) . . ?
N2 Gd1 N6 161.9(4) . . ?
O2 Gd1 N3 73.3(4) . . ?
O1 Gd1 N3 72.8(4) . . ?
N5 Gd1 N3 150.1(5) . . ?
N8 Gd1 N3 131.6(4) . . ?
N9 Gd1 N3 71.5(4) . . ?
N2 Gd1 N3 64.8(4) . . ?
N6 Gd1 N3 109.5(4) . . ?
O2 Gd1 N1 77.9(4) . . ?
O1 Gd1 N1 120.5(4) . . ?
N5 Gd1 N1 64.1(5) . . ?
N8 Gd1 N1 65.5(4) . . ?
N9 Gd1 N1 120.1(4) . . ?
N2 Gd1 N1 65.8(4) . . ?
N6 Gd1 N1 123.2(4) . . ?
N3 Gd1 N1 127.1(4) . . ?
O2 Gd1 N11 26.7(4) . . ?
O1 Gd1 N11 26.6(4) . . ?
N5 Gd1 N11 82.4(4) . . ?
N8 Gd1 N11 159.6(4) . . ?
N9 Gd1 N11 134.7(4) . . ?
N2 Gd1 N11 97.6(4) . . ?
N6 Gd1 N11 95.7(4) . . ?
N3 Gd1 N11 68.6(4) . . ?
N1 Gd1 N11 101.0(4) . . ?
O5 Gd2 O4 51.6(4) . . ?
O5 Gd2 N14 74.2(4) . . ?
O4 Gd2 N14 72.7(4) . . ?
O5 Gd2 N13 79.3(4) . . ?
O4 Gd2 N13 122.6(4) . . ?
N14 Gd2 N13 66.1(5) . . ?
O5 Gd2 N16 83.8(4) . . ?
O4 Gd2 N16 76.7(4) . . ?
N14 Gd2 N16 149.2(4) . . ?
N13 Gd2 N16 131.0(4) . . ?
O5 Gd2 N19 143.6(4) . . ?
O4 Gd2 N19 147.3(4) . . ?
N14 Gd2 N19 132.2(4) . . ?
N13 Gd2 N19 89.6(4) . . ?
N16 Gd2 N19 77.6(4) . . ?
O5 Gd2 N17 120.2(4) . . ?
O4 Gd2 N17 71.1(4) . . ?
N14 Gd2 N17 106.9(5) . . ?
N13 Gd2 N17 157.9(4) . . ?
N16 Gd2 N17 65.9(4) . . ?
N19 Gd2 N17 80.1(4) . . ?
O5 Gd2 N20 145.3(4) . . ?
O4 Gd2 N20 119.5(4) . . ?
N14 Gd2 N20 71.3(4) . . ?
N13 Gd2 N20 83.0(4) . . ?
N16 Gd2 N20 129.5(4) . . ?
N19 Gd2 N20 65.0(4) . . ?
N17 Gd2 N20 74.9(4) . . ?
O5 Gd2 N12 78.3(4) . . ?
O4 Gd2 N12 119.0(4) . . ?
N14 Gd2 N12 129.4(5) . . ?
N13 Gd2 N12 67.6(5) . . ?
N16 Gd2 N12 64.1(4) . . ?
N19 Gd2 N12 65.4(4) . . ?
N17 Gd2 N12 123.6(5) . . ?
N20 Gd2 N12 121.5(4) . . ?
O5 Gd2 N22 26.1(4) . . ?
O4 Gd2 N22 25.7(4) . . ?
N14 Gd2 N22 69.0(4) . . ?
N13 Gd2 N22 100.1(4) . . ?
N16 Gd2 N22 81.8(5) . . ?
N19 Gd2 N22 158.7(5) . . ?
N17 Gd2 N22 96.3(4) . . ?
N20 Gd2 N22 134.6(5) . . ?
N12 Gd2 N22 100.8(4) . . ?
C1 N1 C13 109.1(14) . . ?
C1 N1 C7 112.3(13) . . ?
C13 N1 C7 109.7(14) . . ?
C1 N1 Gd1 108.9(11) . . ?
C13 N1 Gd1 111.2(9) . . ?
C7 N1 Gd1 105.5(10) . . ?
C3 N2 C2 121.4(15) . . ?
C3 N2 Gd1 119.4(11) . . ?
C2 N2 Gd1 118.6(10) . . ?
C6 N3 C4 104.3(15) . . ?
C6 N3 Gd1 139.7(12) . . ?
C4 N3 Gd1 115.6(10) . . ?
C5 N4 C6 105.2(16) . . ?
C5 N4 H15A 127.4 . . ?
C6 N4 H15A 127.4 . . ?
C9 N5 C8 113.5(17) . . ?
C9 N5 Gd1 122.7(11) . . ?
C8 N5 Gd1 123.8(13) . . ?
C12 N6 C10 105.4(15) . . ?
C12 N6 Gd1 140.2(12) . . ?
C10 N6 Gd1 113.9(10) . . ?
C12 N7 C11 104.7(17) . . ?
C12 N7 H18 127.6 . . ?
C11 N7 H18 127.6 . . ?
C15 N8 C14 119.3(16) . . ?
C15 N8 Gd1 122.5(12) . . ?
C14 N8 Gd1 118.1(10) . . ?
C18 N9 C16 106.2(14) . . ?
C18 N9 Gd1 136.4(12) . . ?
C16 N9 Gd1 117.2(10) . . ?
C18 N10 C17 109.7(15) . . ?
C18 N10 H39 125.2 . . ?
C17 N10 H39 125.2 . . ?
O3 N11 O1 120.8(14) . . ?
O3 N11 O2 121.2(14) . . ?
O1 N11 O2 118.0(13) . . ?
O3 N11 Gd1 172.3(12) . . ?
O1 N11 Gd1 59.4(7) . . ?
O2 N11 Gd1 59.3(7) . . ?
C31 N12 C25 111.1(15) . . ?
C31 N12 C19 110.1(13) . . ?
C25 N12 C19 109.4(13) . . ?
C31 N12 Gd2 113.5(10) . . ?
C25 N12 Gd2 105.3(9) . . ?
C19 N12 Gd2 107.4(11) . . ?
C21 N13 C20 121.9(16) . . ?
C21 N13 Gd2 119.1(12) . . ?
C20 N13 Gd2 118.8(11) . . ?
C24 N14 C22 101.8(16) . . ?
C24 N14 Gd2 140.6(14) . . ?
C22 N14 Gd2 116.7(11) . . ?
C24 N15 C23 103.4(18) . . ?
C24 N15 H7 128.3 . . ?
C23 N15 H7 128.3 . . ?
C27 N16 C26 118.5(14) . . ?
C27 N16 Gd2 119.2(11) . . ?
C26 N16 Gd2 122.2(10) . . ?
C30 N17 C28 106.3(14) . . ?
C30 N17 Gd2 137.6(13) . . ?
C28 N17 Gd2 115.4(10) . . ?
C29 N18 C30 109.7(16) . . ?
C29 N18 H4 125.1 . . ?
C30 N18 H4 125.1 . . ?
C33 N19 C32 120.9(16) . . ?
C33 N19 Gd2 121.1(13) . . ?
C32 N19 Gd2 118.0(10) . . ?
C36 N20 C34 104.7(14) . . ?
C36 N20 Gd2 138.9(12) . . ?
C34 N20 Gd2 116.4(12) . . ?
C36 N21 C35 109.3(15) . . ?
C36 N21 H10 125.4 . . ?
C35 N21 H10 125.4 . . ?
O6 N22 O4 121.8(14) . . ?
O6 N22 O5 119.8(15) . . ?
O4 N22 O5 118.3(15) . . ?
O6 N22 Gd2 172.6(14) . . ?
O4 N22 Gd2 59.8(8) . . ?
O5 N22 Gd2 59.3(8) . . ?
O7 N23 O8 120.0(17) . . ?
O7 N23 O9 117.7(18) . . ?
O8 N23 O9 122.3(19) . . ?
O10 N24 O11 119(2) . . ?
O10 N24 O12 122(2) . . ?
O11 N24 O12 117(2) . . ?
O13 N25 O15 120(2) . . ?
O13 N25 O14 118.6(16) . . ?
O15 N25 O14 121(2) . . ?
O16 N26 O17 121.9(17) . . ?
O16 N26 O18 121.2(17) . . ?
O17 N26 O18 116.8(19) . . ?
N11 O1 Gd1 94.0(8) . . ?
N11 O2 Gd1 94.0(8) . . ?
N22 O4 Gd2 94.4(9) . . ?
N22 O5 Gd2 94.6(10) . . ?
C37 O19 H19 109.5 . . ?
C38 O20 H20 109.5 . . ?
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
C1 N1 1.45(2) . ?
C1 C2 1.51(2) . ?
C1 H19A 0.9900 . ?
C1 H19B 0.9900 . ?
C2 N2 1.47(2) . ?
C2 H20A 0.9900 . ?
C2 H20B 0.9900 . ?
C3 N2 1.27(2) . ?
C3 C4 1.41(2) . ?
C3 H21 0.9500 . ?
C4 C5 1.35(2) . ?
C4 N3 1.38(2) . ?
C5 N4 1.34(2) . ?
C5 H23 0.9500 . ?
C6 N3 1.28(2) . ?
C6 N4 1.34(2) . ?
C6 H24 0.9500 . ?
C7 C8 1.48(2) . ?
C7 N1 1.50(2) . ?
C7 H25A 0.9900 . ?
C7 H25B 0.9900 . ?
C8 N5 1.51(2) . ?
C8 H26A 0.9900 . ?
C8 H26B 0.9900 . ?
C9 N5 1.31(2) . ?
C9 C10 1.41(2) . ?
C9 H27 0.9500 . ?
C10 C11 1.34(3) . ?
C10 N6 1.39(2) . ?
C11 N7 1.37(3) . ?
C11 H29 0.9500 . ?
C12 N6 1.31(2) . ?
C12 N7 1.31(2) . ?
C12 H30 0.9500 . ?
C13 N1 1.50(2) . ?
C13 C14 1.51(2) . ?
C13 H31A 0.9900 . ?
C13 H31B 0.9900 . ?
C14 N8 1.46(2) . ?
C14 H32A 0.9900 . ?
C14 H32B 0.9900 . ?
C15 N8 1.27(2) . ?
C15 C16 1.42(2) . ?
C15 H33 0.9500 . ?
C16 C17 1.38(2) . ?
C16 N9 1.39(2) . ?
C17 N10 1.34(2) . ?
C17 H35 0.9500 . ?
C18 N9 1.33(2) . ?
C18 N10 1.34(2) . ?
C18 H36 0.9500 . ?
C19 N12 1.49(2) . ?
C19 C20 1.52(2) . ?
C19 H7A 0.9900 . ?
C19 H7B 0.9900 . ?
C20 N13 1.43(2) . ?
C20 H8A 0.9900 . ?
C20 H8B 0.9900 . ?
C21 N13 1.29(2) . ?
C21 C22 1.42(3) . ?
C21 H9 0.9500 . ?
C22 C23 1.34(3) . ?
C22 N14 1.40(2) . ?
C23 N15 1.33(3) . ?
C23 H11 0.9500 . ?
C24 N14 1.29(2) . ?
C24 N15 1.33(2) . ?
C24 H12 0.9500 . ?
C25 C26 1.49(2) . ?
C25 N12 1.49(2) . ?
C25 H1A 0.9900 . ?
C25 H1B 0.9900 . ?
C26 N16 1.46(2) . ?
C26 H2A 0.9900 . ?
C26 H2B 0.9900 . ?
C27 N16 1.26(2) . ?
C27 C28 1.44(2) . ?
C27 H3 0.9500 . ?
C28 C29 1.34(2) . ?
C28 N17 1.37(2) . ?
C29 N18 1.33(2) . ?
C29 H5 0.9500 . ?
C30 N18 1.33(2) . ?
C30 N17 1.34(2) . ?
C30 H6 0.9500 . ?
C31 N12 1.49(2) . ?
C31 C32 1.53(2) . ?
C31 H13A 0.9900 . ?
C31 H13B 0.9900 . ?
C32 N19 1.41(2) . ?
C32 H14A 0.9900 . ?
C32 H14B 0.9900 . ?
C33 N19 1.28(2) . ?
C33 C34 1.44(3) . ?
C33 H15 0.9500 . ?
C34 N20 1.36(2) . ?
C34 C35 1.37(2) . ?
C35 N21 1.31(2) . ?
C35 H17 0.9500 . ?
C36 N21 1.31(2) . ?
C36 N20 1.33(2) . ?
C36 H18A 0.9500 . ?
C37 O19 1.43(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 O20 1.40(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
Gd1 O2 2.441(11) . ?
Gd1 O1 2.443(10) . ?
Gd1 N5 2.471(19) . ?
Gd1 N8 2.472(14) . ?
Gd1 N9 2.517(13) . ?
Gd1 N2 2.530(13) . ?
Gd1 N6 2.535(14) . ?
Gd1 N3 2.551(15) . ?
Gd1 N1 2.709(15) . ?
Gd1 N11 2.832(14) . ?
Gd2 O5 2.461(12) . ?
Gd2 O4 2.474(11) . ?
Gd2 N14 2.490(15) . ?
Gd2 N13 2.490(15) . ?
Gd2 N16 2.504(12) . ?
Gd2 N19 2.511(14) . ?
Gd2 N17 2.516(13) . ?
Gd2 N20 2.544(13) . ?
Gd2 N12 2.652(15) . ?
Gd2 N22 2.853(16) . ?
N4 H15A 0.8800 . ?
N7 H18 0.8800 . ?
N10 H39 0.8800 . ?
N11 O3 1.240(18) . ?
N11 O1 1.272(17) . ?
N11 O2 1.274(17) . ?
N15 H7 0.8800 . ?
N18 H4 0.8800 . ?
N21 H10 0.8800 . ?
N22 O6 1.232(19) . ?
N22 O4 1.243(18) . ?
N22 O5 1.260(17) . ?
N23 O7 1.21(2) . ?
N23 O8 1.21(2) . ?
N23 O9 1.245(19) . ?
N24 O10 1.16(2) . ?
N24 O11 1.19(2) . ?
N24 O12 1.27(2) . ?
N25 O13 1.24(2) . ?
N25 O15 1.252(19) . ?
N25 O14 1.26(2) . ?
N26 O16 1.23(2) . ?
N26 O17 1.234(19) . ?
N26 O18 1.27(2) . ?
O19 H19 0.8400 . ?
O20 H20 0.8400 . ?
