#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:26:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179844 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/40/7014082.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_7014082
loop_
_publ_author_name
'Davies, Graham M.'
'Aarons, Rebecca J.'
'Motson, Graham R.'
'Jeffery, John C.'
'Adams, Harry'
'Faulkner, Stephen'
'Ward, Michael D.'
_publ_section_title
;
 Structural and near-IR photophysical studies on ternary lanthanide
 complexes containing poly(pyrazolyl)borate and 1,3-diketonate ligands.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1136
_journal_page_last               1144
_journal_paper_doi               10.1039/b400992d
_journal_year                    2004
_chemical_formula_moiety         'C46 H36 B Gd N6 O4'
_chemical_formula_sum            'C46 H36 B Gd N6 O4'
_chemical_formula_weight         904.87
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.1740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.2403(18)
_cell_length_b                   26.613(2)
_cell_length_c                   17.8124(16)
_cell_measurement_reflns_used    7571
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.732
_cell_measurement_theta_min      4.493
_cell_volume                     8114.0(12)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD Area detector'
_diffrn_measurement_method       'ω 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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            68424
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    1.687
_exptl_absorpt_correction_T_max  0.8106
_exptl_absorpt_correction_T_min  0.7511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             3640
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.255
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         18339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0341P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                12737
_reflns_number_total             18339
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b400992d.txt
_cod_data_source_block           imw24g
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        8114.1(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7014082
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.491393(10) 0.694247(6) 0.262675(10) 0.02158(5) Uani 1 1 d . . .
O111 O 0.37884(14) 0.72248(8) 0.14610(15) 0.0286(6) Uani 1 1 d . . .
O145 O 0.60946(14) 0.71735(8) 0.37657(14) 0.0279(6) Uani 1 1 d . . .
O115 O 0.41171(14) 0.62491(9) 0.19596(14) 0.0297(6) Uani 1 1 d . . .
O141 O 0.55795(14) 0.62214(9) 0.33478(14) 0.0287(6) Uani 1 1 d . . .
N161 N 0.49735(17) 0.82092(10) 0.32639(17) 0.0272(7) Uani 1 1 d . . .
N162 N 0.47107(17) 0.77399(10) 0.32736(17) 0.0256(7) Uani 1 1 d . . .
N191 N 0.56250(18) 0.66187(11) 0.18052(18) 0.0288(7) Uani 1 1 d . . .
C121 C 0.3374(2) 0.56075(13) 0.1030(2) 0.0288(8) Uani 1 1 d . . .
C131 C 0.6412(2) 0.55466(13) 0.4035(2) 0.0259(8) Uani 1 1 d . . .
C112 C 0.3218(2) 0.70370(13) 0.0821(2) 0.0247(8) Uani 1 1 d . . .
C183 C 0.6112(2) 0.74533(14) 0.1958(2) 0.0303(9) Uani 1 1 d . . .
N171 N 0.43850(17) 0.68278(11) 0.36854(17) 0.0273(7) Uani 1 1 d . . .
C196 C 0.5617(2) 0.61349(15) 0.1581(2) 0.0403(10) Uani 1 1 d . . .
H196 H 0.5270 0.5909 0.1653 0.048 Uiso 1 1 calc R . .
C144 C 0.6688(2) 0.69708(13) 0.4347(2) 0.0240(8) Uani 1 1 d . . .
C101 C 0.2649(2) 0.74042(13) 0.0210(2) 0.0270(8) Uani 1 1 d . . .
C114 C 0.3548(2) 0.61534(13) 0.1243(2) 0.0252(8) Uani 1 1 d . . .
C106 C 0.2646(2) 0.78916(14) 0.0481(2) 0.0339(9) Uani 1 1 d . . .
H106 H 0.2997 0.7984 0.1043 0.041 Uiso 1 1 calc R . .
C185 C 0.6318(3) 0.82383(16) 0.2345(3) 0.0440(11) Uani 1 1 d . . .
H185 H 0.6540 0.8564 0.2493 0.053 Uiso 1 1 calc R . .
C156 C 0.7278(2) 0.78181(13) 0.4684(2) 0.0303(9) Uani 1 1 d . . .
H156 H 0.6894 0.7920 0.4141 0.036 Uiso 1 1 calc R . .
C113 C 0.3087(2) 0.65221(13) 0.0671(2) 0.0292(9) Uani 1 1 d . . .
H113 H 0.2664 0.6417 0.0155 0.035 Uiso 1 1 calc R . .
C152 C 0.7848(2) 0.71874(14) 0.5749(2) 0.0329(9) Uani 1 1 d . . .
H152 H 0.7868 0.6850 0.5932 0.039 Uiso 1 1 calc R . .
N181 N 0.56487(19) 0.80909(11) 0.23392(18) 0.0305(7) Uani 1 1 d . . .
N182 N 0.55133(18) 0.76025(10) 0.21022(17) 0.0277(7) Uani 1 1 d . . .
C143 C 0.6809(2) 0.64482(13) 0.4434(2) 0.0285(8) Uani 1 1 d . . .
H143 H 0.7293 0.6327 0.4861 0.034 Uiso 1 1 calc R . .
C142 C 0.6253(2) 0.61015(13) 0.3925(2) 0.0242(8) Uani 1 1 d . . .
C104 C 0.1634(2) 0.81120(16) -0.0882(3) 0.0449(11) Uani 1 1 d . . .
H104 H 0.1287 0.8355 -0.1256 0.054 Uiso 1 1 calc R . .
C193 C 0.6625(2) 0.67708(15) 0.1382(2) 0.0371(10) Uani 1 1 d . . .
H193 H 0.6977 0.6999 0.1322 0.044 Uiso 1 1 calc R . .
C195 C 0.6095(3) 0.59510(16) 0.1248(3) 0.0451(11) Uani 1 1 d . . .
H195 H 0.6070 0.5608 0.1091 0.054 Uiso 1 1 calc R . .
C136 C 0.5819(2) 0.52210(14) 0.3544(3) 0.0375(10) Uani 1 1 d . . .
H136 H 0.5333 0.5353 0.3138 0.045 Uiso 1 1 calc R . .
C176 C 0.4196(2) 0.63740(15) 0.3857(2) 0.0336(9) Uani 1 1 d . . .
H176 H 0.4171 0.6100 0.3503 0.040 Uiso 1 1 calc R . .
C103 C 0.1633(3) 0.76305(16) -0.1161(3) 0.0490(12) Uani 1 1 d . . .
H103 H 0.1287 0.7540 -0.1727 0.059 Uiso 1 1 calc R . .
C155 C 0.7828(2) 0.81608(14) 0.5212(2) 0.0361(9) Uani 1 1 d . . .
H155 H 0.7828 0.8494 0.5020 0.043 Uiso 1 1 calc R . .
C123 C 0.2840(3) 0.49225(16) 0.0057(3) 0.0501(12) Uani 1 1 d . . .
H123 H 0.2557 0.4805 -0.0506 0.060 Uiso 1 1 calc R . .
C105 C 0.2135(2) 0.82455(15) -0.0060(3) 0.0404(10) Uani 1 1 d . . .
H105 H 0.2130 0.8578 0.0132 0.049 Uiso 1 1 calc R . .
C133 C 0.7225(2) 0.48266(14) 0.4700(2) 0.0369(10) Uani 1 1 d . . .
H133 H 0.7711 0.4691 0.5098 0.044 Uiso 1 1 calc R . .
C134 C 0.6624(2) 0.45105(14) 0.4214(3) 0.0372(10) Uani 1 1 d . . .
H134 H 0.6694 0.4157 0.4279 0.045 Uiso 1 1 calc R . .
C154 C 0.8374(2) 0.80246(15) 0.6013(2) 0.0362(9) Uani 1 1 d . . .
H154 H 0.8741 0.8264 0.6373 0.043 Uiso 1 1 calc R . .
C153 C 0.8382(2) 0.75396(15) 0.6287(2) 0.0373(10) Uani 1 1 d . . .
H153 H 0.8751 0.7444 0.6841 0.045 Uiso 1 1 calc R . .
C173 C 0.4276(2) 0.71446(16) 0.4888(2) 0.0400(10) Uani 1 1 d . . .
H173 H 0.4304 0.7420 0.5240 0.048 Uiso 1 1 calc R . .
C192 C 0.6129(2) 0.69321(14) 0.1701(2) 0.0311(9) Uani 1 1 d . . .
C175 C 0.4035(2) 0.62847(17) 0.4527(2) 0.0400(10) Uani 1 1 d . . .
H175 H 0.3890 0.5958 0.4621 0.048 Uiso 1 1 calc R . .
C151 C 0.7292(2) 0.73257(13) 0.4952(2) 0.0248(8) Uani 1 1 d . . .
C102 C 0.2136(2) 0.72823(15) -0.0615(2) 0.0405(10) Uani 1 1 d . . .
H102 H 0.2133 0.6949 -0.0808 0.049 Uiso 1 1 calc R . .
C164 C 0.4871(2) 0.81438(15) 0.4446(2) 0.0402(10) Uani 1 1 d . . .
H164 H 0.4875 0.8218 0.4970 0.048 Uiso 1 1 calc R . .
C126 C 0.3656(2) 0.52625(14) 0.1684(3) 0.0400(10) Uani 1 1 d . . .
H126 H 0.3935 0.5377 0.2250 0.048 Uiso 1 1 calc R . .
C132 C 0.7127(2) 0.53453(14) 0.4614(2) 0.0317(9) Uani 1 1 d . . .
H132 H 0.7547 0.5562 0.4949 0.038 Uiso 1 1 calc R . .
C194 C 0.6600(3) 0.62734(16) 0.1152(3) 0.0444(11) Uani 1 1 d . . .
H194 H 0.6934 0.6156 0.0928 0.053 Uiso 1 1 calc R . .
C124 C 0.3136(3) 0.45825(15) 0.0710(3) 0.0493(12) Uani 1 1 d . . .
H124 H 0.3062 0.4232 0.0599 0.059 Uiso 1 1 calc R . .
C135 C 0.5920(3) 0.47038(15) 0.3632(3) 0.0444(11) Uani 1 1 d . . .
H135 H 0.5505 0.4485 0.3293 0.053 Uiso 1 1 calc R . .
C172 C 0.4425(2) 0.72126(14) 0.4199(2) 0.0292(9) Uani 1 1 d . . .
C122 C 0.2947(2) 0.54313(14) 0.0209(2) 0.0394(10) Uani 1 1 d . . .
H122 H 0.2730 0.5662 -0.0247 0.047 Uiso 1 1 calc R . .
C184 C 0.6632(3) 0.78449(15) 0.2103(3) 0.0436(11) Uani 1 1 d . . .
H184 H 0.7100 0.7842 0.2048 0.052 Uiso 1 1 calc R . .
C163 C 0.4651(2) 0.76965(14) 0.3993(2) 0.0305(9) Uani 1 1 d . . .
C125 C 0.3537(3) 0.47542(15) 0.1523(3) 0.0483(12) Uani 1 1 d . . .
H125 H 0.3735 0.4522 0.1978 0.058 Uiso 1 1 calc R . .
C174 C 0.4086(2) 0.66726(17) 0.5051(3) 0.0420(11) Uani 1 1 d . . .
H174 H 0.3993 0.6617 0.5524 0.050 Uiso 1 1 calc R . .
C165 C 0.5078(2) 0.84508(15) 0.3972(2) 0.0392(10) Uani 1 1 d . . .
H165 H 0.5268 0.8784 0.4118 0.047 Uiso 1 1 calc R . .
Gd2 Gd 0.994037(10) 0.492652(6) 0.775778(10) 0.02145(5) Uani 1 1 d . . .
N281 N 0.96880(19) 0.62089(11) 0.70673(19) 0.0319(7) Uani 1 1 d . . .
N291 N 0.94681(17) 0.47946(11) 0.61661(17) 0.0276(7) Uani 1 1 d . . .
O241 O 1.06943(14) 0.42564(9) 0.76379(14) 0.0269(6) Uani 1 1 d . . .
N282 N 0.96030(17) 0.57140(10) 0.68562(18) 0.0267(7) Uani 1 1 d . . .
C231 C 1.1274(2) 0.37343(13) 0.7016(2) 0.0266(8) Uani 1 1 d . . .
C201 C 0.8568(2) 0.34955(13) 0.7870(2) 0.0260(8) Uani 1 1 d . . .
C244 C 1.1670(2) 0.51054(13) 0.7751(2) 0.0257(8) Uani 1 1 d . . .
N261 N 1.02271(18) 0.61488(11) 0.86703(19) 0.0310(7) Uani 1 1 d . . .
N271 N 1.06065(17) 0.46789(11) 0.93094(18) 0.0280(7) Uani 1 1 d . . .
O211 O 0.93127(14) 0.41695(9) 0.77720(15) 0.0277(6) Uani 1 1 d . . .
O215 O 0.86314(14) 0.50792(9) 0.73188(15) 0.0272(6) Uani 1 1 d . . .
N262 N 1.02450(17) 0.56412(11) 0.87825(18) 0.0264(7) Uani 1 1 d . . .
C285 C 0.9585(2) 0.64839(15) 0.6381(3) 0.0412(10) Uani 1 1 d . . .
H285 H 0.9607 0.6840 0.6360 0.049 Uiso 1 1 calc R . .
C242 C 1.1231(2) 0.42233(13) 0.7408(2) 0.0241(8) Uani 1 1 d . . .
C212 C 0.8628(2) 0.40230(13) 0.7607(2) 0.0241(8) Uani 1 1 d . . .
C243 C 1.1736(2) 0.46228(13) 0.7482(2) 0.0276(8) Uani 1 1 d . . .
H243 H 1.2147 0.4561 0.7339 0.033 Uiso 1 1 calc R . .
C252 C 1.2884(2) 0.54500(16) 0.7704(3) 0.0423(11) Uani 1 1 d . . .
H252 H 1.3052 0.5119 0.7668 0.051 Uiso 1 1 calc R . .
C264 C 1.1047(2) 0.60096(15) 1.0006(3) 0.0423(11) Uani 1 1 d . . .
H264 H 1.1413 0.6057 1.0581 0.051 Uiso 1 1 calc R . .
C226 C 0.7341(2) 0.56626(14) 0.6545(2) 0.0320(9) Uani 1 1 d . . .
H226 H 0.7844 0.5806 0.6720 0.038 Uiso 1 1 calc R . .
B2 B 0.9644(3) 0.64117(17) 0.7862(3) 0.0390(12) Uani 1 1 d . . .
H2A H 0.9753 0.6777 0.7914 0.047 Uiso 1 1 calc R . .
H2B H 0.9109 0.6362 0.7794 0.047 Uiso 1 1 calc R . .
C254 C 1.3090(3) 0.63413(17) 0.7746(3) 0.0476(11) Uani 1 1 d . . .
H254 H 1.3395 0.6620 0.7735 0.057 Uiso 1 1 calc R . .
C294 C 0.8987(2) 0.46548(16) 0.4462(2) 0.0408(10) Uani 1 1 d . . .
H294 H 0.8824 0.4605 0.3877 0.049 Uiso 1 1 calc R . .
C276 C 1.0713(2) 0.41995(14) 0.9569(2) 0.0341(9) Uani 1 1 d . . .
H276 H 1.0522 0.3942 0.9155 0.041 Uiso 1 1 calc R . .
C236 C 1.0695(2) 0.33730(13) 0.6861(2) 0.0335(9) Uani 1 1 d . . .
H236 H 1.0298 0.3441 0.7024 0.040 Uiso 1 1 calc R . .
C221 C 0.7268(2) 0.51527(13) 0.6688(2) 0.0250(8) Uani 1 1 d . . .
C293 C 0.9078(2) 0.51322(16) 0.4783(2) 0.0382(10) Uani 1 1 d . . .
H293 H 0.8971 0.5415 0.4422 0.046 Uiso 1 1 calc R . .
C202 C 0.7867(2) 0.32846(14) 0.7766(2) 0.0363(9) Uani 1 1 d . . .
H202 H 0.7395 0.3470 0.7490 0.044 Uiso 1 1 calc R . .
C214 C 0.7994(2) 0.48439(13) 0.7090(2) 0.0248(8) Uani 1 1 d . . .
C203 C 0.7857(3) 0.28041(15) 0.8066(3) 0.0451(11) Uani 1 1 d . . .
H203 H 0.7374 0.2660 0.7977 0.054 Uiso 1 1 calc R . .
C253 C 1.3322(3) 0.58584(17) 0.7695(3) 0.0499(12) Uani 1 1 d . . .
H253 H 1.3792 0.5806 0.7652 0.060 Uiso 1 1 calc R . .
C263 C 1.0746(2) 0.55564(14) 0.9597(2) 0.0293(9) Uani 1 1 d . . .
C235 C 1.0685(3) 0.29197(15) 0.6478(3) 0.0418(10) Uani 1 1 d . . .
H235 H 1.0284 0.2681 0.6374 0.050 Uiso 1 1 calc R . .
C292 C 0.9332(2) 0.51973(14) 0.5647(2) 0.0280(8) Uani 1 1 d . . .
C251 C 1.2197(2) 0.55220(14) 0.7765(2) 0.0262(8) Uani 1 1 d . . .
C232 C 1.1853(2) 0.36197(14) 0.6776(2) 0.0353(9) Uani 1 1 d . . .
H232 H 1.2253 0.3857 0.6869 0.042 Uiso 1 1 calc R . .
C234 C 1.1265(3) 0.28174(16) 0.6249(3) 0.0474(12) Uani 1 1 d . . .
H234 H 1.1262 0.2508 0.5983 0.057 Uiso 1 1 calc R . .
C225 C 0.6682(3) 0.59575(15) 0.6149(2) 0.0393(10) Uani 1 1 d . . .
H225 H 0.6735 0.6303 0.6049 0.047 Uiso 1 1 calc R . .
C213 C 0.7963(2) 0.43271(13) 0.7230(2) 0.0299(9) Uani 1 1 d . . .
H213 H 0.7466 0.4177 0.7062 0.036 Uiso 1 1 calc R . .
C272 C 1.0893(2) 0.50409(14) 0.9906(2) 0.0281(8) Uani 1 1 d . . .
C265 C 1.0707(2) 0.63687(15) 0.9412(3) 0.0392(10) Uani 1 1 d . . .
H265 H 1.0793 0.6720 0.9502 0.047 Uiso 1 1 calc R . .
C233 C 1.1845(3) 0.31606(16) 0.6404(3) 0.0470(11) Uani 1 1 d . . .
H233 H 1.2248 0.3083 0.6255 0.056 Uiso 1 1 calc R . .
C275 C 1.1090(2) 0.40607(15) 1.0413(2) 0.0350(9) Uani 1 1 d . . .
H275 H 1.1147 0.3716 1.0571 0.042 Uiso 1 1 calc R . .
C283 C 0.9454(2) 0.56884(14) 0.6048(2) 0.0296(9) Uani 1 1 d . . .
C223 C 0.5870(2) 0.52652(18) 0.6032(3) 0.0510(12) Uani 1 1 d . . .
H223 H 0.5363 0.5128 0.5854 0.061 Uiso 1 1 calc R . .
C296 C 0.9365(2) 0.43390(14) 0.5831(2) 0.0310(9) Uani 1 1 d . . .
H296 H 0.9457 0.4058 0.6193 0.037 Uiso 1 1 calc R . .
C256 C 1.1977(2) 0.60120(14) 0.7830(2) 0.0338(9) Uani 1 1 d . . .
H256 H 1.1516 0.6068 0.7888 0.041 Uiso 1 1 calc R . .
C222 C 0.6526(2) 0.49630(15) 0.6429(3) 0.0390(10) Uani 1 1 d . . .
H222 H 0.6463 0.4618 0.6523 0.047 Uiso 1 1 calc R . .
C284 C 0.9446(2) 0.61654(14) 0.5726(3) 0.0397(10) Uani 1 1 d . . .
H284 H 0.9362 0.6251 0.5173 0.048 Uiso 1 1 calc R . .
C224 C 0.5957(3) 0.57600(17) 0.5899(3) 0.0466(11) Uani 1 1 d . . .
H224 H 0.5509 0.5969 0.5632 0.056 Uiso 1 1 calc R . .
C273 C 1.1286(2) 0.49258(15) 1.0759(2) 0.0367(10) Uani 1 1 d . . .
H273 H 1.1492 0.5187 1.1166 0.044 Uiso 1 1 calc R . .
C274 C 1.1377(2) 0.44288(16) 1.1012(2) 0.0391(10) Uani 1 1 d . . .
H274 H 1.1636 0.4345 1.1594 0.047 Uiso 1 1 calc R . .
C295 C 0.9132(2) 0.42498(15) 0.4988(2) 0.0359(10) Uani 1 1 d . . .
H295 H 0.9073 0.3916 0.4776 0.043 Uiso 1 1 calc R . .
O245 O 1.11382(14) 0.52313(9) 0.79473(15) 0.0289(6) Uani 1 1 d . . .
C206 C 0.9244(2) 0.32118(14) 0.8272(2) 0.0357(9) Uani 1 1 d . . .
H206 H 0.9723 0.3345 0.8326 0.043 Uiso 1 1 calc R . .
C204 C 0.8530(3) 0.25354(15) 0.8485(3) 0.0486(12) Uani 1 1 d . . .
H204 H 0.8517 0.2211 0.8701 0.058 Uiso 1 1 calc R . .
C255 C 1.2415(2) 0.64164(16) 0.7813(3) 0.0442(11) Uani 1 1 d . . .
H255 H 1.2249 0.6748 0.7846 0.053 Uiso 1 1 calc R . .
C205 C 0.9238(3) 0.27407(15) 0.8595(3) 0.0471(11) Uani 1 1 d . . .
H205 H 0.9711 0.2558 0.8888 0.056 Uiso 1 1 calc R . .
B1 B 0.5056(3) 0.84128(17) 0.2500(3) 0.0367(11) Uani 1 1 d . . .
H1A H 0.5237 0.8766 0.2606 0.044 Uiso 1 1 calc R . .
H1B H 0.4541 0.8406 0.1993 0.044 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'
B B 0.0013 0.0007 '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
O145 Gd1 O111 145.80(8) . . ?
O145 Gd1 O141 70.57(8) . . ?
O111 Gd1 O141 143.59(8) . . ?
O145 Gd1 O115 143.05(8) . . ?
O111 Gd1 O115 71.14(8) . . ?
O141 Gd1 O115 72.54(8) . . ?
O145 Gd1 N182 73.04(9) . . ?
O111 Gd1 N182 80.83(9) . . ?
O141 Gd1 N182 123.40(9) . . ?
O115 Gd1 N182 131.94(9) . . ?
O145 Gd1 N162 71.00(9) . . ?
O111 Gd1 N162 82.05(8) . . ?
O141 Gd1 N162 126.74(8) . . ?
O115 Gd1 N162 133.60(9) . . ?
N182 Gd1 N162 76.98(9) . . ?
O145 Gd1 N171 86.97(9) . . ?
O111 Gd1 N171 100.11(9) . . ?
O141 Gd1 N171 78.35(9) . . ?
O115 Gd1 N171 83.73(9) . . ?
N182 Gd1 N171 140.44(9) . . ?
N162 Gd1 N171 64.18(9) . . ?
O145 Gd1 N191 91.34(9) . . ?
O111 Gd1 N191 96.91(9) . . ?
O141 Gd1 N191 74.74(9) . . ?
O115 Gd1 N191 80.93(9) . . ?
N182 Gd1 N191 64.31(9) . . ?
N162 Gd1 N191 140.83(9) . . ?
N171 Gd1 N191 151.98(9) . . ?
C112 O111 Gd1 137.9(2) . . ?
C144 O145 Gd1 139.4(2) . . ?
C114 O115 Gd1 136.9(2) . . ?
C142 O141 Gd1 138.5(2) . . ?
C165 N161 N162 109.0(3) . . ?
C165 N161 B1 129.0(3) . . ?
N162 N161 B1 121.8(3) . . ?
C163 N162 N161 106.7(3) . . ?
C163 N162 Gd1 117.5(2) . . ?
N161 N162 Gd1 129.3(2) . . ?
C196 N191 C192 117.4(3) . . ?
C196 N191 Gd1 123.6(3) . . ?
C192 N191 Gd1 118.2(2) . . ?
C126 C121 C122 118.5(3) . . ?
C126 C121 C114 118.3(3) . . ?
C122 C121 C114 123.3(3) . . ?
C136 C131 C132 118.5(3) . . ?
C136 C131 C142 118.3(3) . . ?
C132 C131 C142 123.2(3) . . ?
O111 C112 C113 124.3(3) . . ?
O111 C112 C101 116.1(3) . . ?
C113 C112 C101 119.5(3) . . ?
N182 C183 C184 110.5(3) . . ?
N182 C183 C192 118.7(3) . . ?
C184 C183 C192 130.8(4) . . ?
C176 N171 C172 117.9(3) . . ?
C176 N171 Gd1 121.5(2) . . ?
C172 N171 Gd1 119.6(2) . . ?
N191 C196 C195 122.9(4) . . ?
O145 C144 C143 123.8(3) . . ?
O145 C144 C151 115.7(3) . . ?
C143 C144 C151 120.5(3) . . ?
C102 C101 C106 118.3(3) . . ?
C102 C101 C112 123.2(3) . . ?
C106 C101 C112 118.4(3) . . ?
O115 C114 C113 124.0(3) . . ?
O115 C114 C121 116.0(3) . . ?
C113 C114 C121 120.1(3) . . ?
C105 C106 C101 120.7(4) . . ?
N181 C185 C184 109.4(4) . . ?
C155 C156 C151 119.8(3) . . ?
C112 C113 C114 123.4(3) . . ?
C151 C152 C153 120.5(4) . . ?
C185 N181 N182 109.3(3) . . ?
C185 N181 B1 128.3(3) . . ?
N182 N181 B1 122.3(3) . . ?
C183 N182 N181 106.4(3) . . ?
C183 N182 Gd1 116.3(2) . . ?
N181 N182 Gd1 127.8(2) . . ?
C142 C143 C144 123.0(3) . . ?
O141 C142 C143 123.8(3) . . ?
O141 C142 C131 115.0(3) . . ?
C143 C142 C131 121.1(3) . . ?
C103 C104 C105 120.6(4) . . ?
C194 C193 C192 118.8(4) . . ?
C194 C195 C196 118.7(4) . . ?
C131 C136 C135 121.2(4) . . ?
N171 C176 C175 123.0(4) . . ?
C102 C103 C104 119.2(4) . . ?
C154 C155 C156 120.9(4) . . ?
C124 C123 C122 120.9(4) . . ?
C104 C105 C106 119.5(4) . . ?
C134 C133 C132 120.4(4) . . ?
C133 C134 C135 120.2(4) . . ?
C153 C154 C155 119.5(4) . . ?
C154 C153 C152 120.0(4) . . ?
C174 C173 C172 119.0(4) . . ?
N191 C192 C193 122.4(4) . . ?
N191 C192 C183 114.9(3) . . ?
C193 C192 C183 122.7(4) . . ?
C174 C175 C176 119.0(4) . . ?
C152 C151 C156 119.2(3) . . ?
C152 C151 C144 123.5(3) . . ?
C156 C151 C144 117.3(3) . . ?
C103 C102 C101 121.7(4) . . ?
C165 C164 C163 104.5(3) . . ?
C125 C126 C121 120.7(4) . . ?
C133 C132 C131 120.0(4) . . ?
C195 C194 C193 119.7(4) . . ?
C125 C124 C123 119.3(4) . . ?
C134 C135 C136 119.7(4) . . ?
N171 C172 C173 121.8(4) . . ?
N171 C172 C163 115.4(3) . . ?
C173 C172 C163 122.8(3) . . ?
C123 C122 C121 120.1(4) . . ?
C185 C184 C183 104.4(4) . . ?
N162 C163 C164 110.2(3) . . ?
N162 C163 C172 118.8(3) . . ?
C164 C163 C172 130.9(3) . . ?
C124 C125 C126 120.4(4) . . ?
C175 C174 C173 119.3(4) . . ?
N161 C165 C164 109.5(3) . . ?
O215 Gd2 O245 147.86(8) . . ?
O215 Gd2 O211 70.64(8) . . ?
O245 Gd2 O211 141.12(8) . . ?
O215 Gd2 O241 136.11(8) . . ?
O245 Gd2 O241 70.58(8) . . ?
O211 Gd2 O241 72.25(8) . . ?
O215 Gd2 N262 88.24(9) . . ?
O245 Gd2 N262 75.10(9) . . ?
O211 Gd2 N262 126.17(9) . . ?
O241 Gd2 N262 133.30(9) . . ?
O215 Gd2 N282 73.49(9) . . ?
O245 Gd2 N282 75.71(9) . . ?
O211 Gd2 N282 136.81(9) . . ?
O241 Gd2 N282 123.69(8) . . ?
N262 Gd2 N282 75.05(9) . . ?
O215 Gd2 N271 110.13(9) . . ?
O245 Gd2 N271 87.61(9) . . ?
O211 Gd2 N271 76.89(9) . . ?
O241 Gd2 N271 82.97(8) . . ?
N262 Gd2 N271 64.70(9) . . ?
N282 Gd2 N271 139.23(9) . . ?
O215 Gd2 N291 82.48(9) . . ?
O245 Gd2 N291 92.03(9) . . ?
O211 Gd2 N291 88.30(9) . . ?
O241 Gd2 N291 73.79(8) . . ?
N262 Gd2 N291 138.65(9) . . ?
N282 Gd2 N291 63.66(9) . . ?
N271 Gd2 N291 155.43(9) . . ?
N282 N281 C285 108.9(3) . . ?
N282 N281 B2 122.6(3) . . ?
C285 N281 B2 125.9(3) . . ?
C296 N291 C292 118.1(3) . . ?
C296 N291 Gd2 121.7(2) . . ?
C292 N291 Gd2 120.2(2) . . ?
C242 O241 Gd2 134.4(2) . . ?
C283 N282 N281 106.7(3) . . ?
C283 N282 Gd2 120.5(2) . . ?
N281 N282 Gd2 131.4(2) . . ?
C232 C231 C236 117.6(3) . . ?
C232 C231 C242 123.7(3) . . ?
C236 C231 C242 118.7(3) . . ?
C206 C201 C202 118.2(3) . . ?
C206 C201 C212 118.8(3) . . ?
C202 C201 C212 123.0(3) . . ?
O245 C244 C243 123.2(3) . . ?
O245 C244 C251 115.2(3) . . ?
C243 C244 C251 121.4(3) . . ?
C265 N261 N262 109.0(3) . . ?
C265 N261 B2 127.0(3) . . ?
N262 N261 B2 123.3(3) . . ?
C276 N271 C272 117.6(3) . . ?
C276 N271 Gd2 122.9(2) . . ?
C272 N271 Gd2 119.5(2) . . ?
C212 O211 Gd2 137.8(2) . . ?
C214 O215 Gd2 140.2(2) . . ?
C263 N262 N261 106.4(3) . . ?
C263 N262 Gd2 118.1(2) . . ?
N261 N262 Gd2 131.4(2) . . ?
N281 C285 C284 109.0(3) . . ?
O241 C242 C243 122.9(3) . . ?
O241 C242 C231 115.8(3) . . ?
C243 C242 C231 121.2(3) . . ?
O211 C212 C213 123.9(3) . . ?
O211 C212 C201 115.7(3) . . ?
C213 C212 C201 120.4(3) . . ?
C244 C243 C242 124.1(3) . . ?
C253 C252 C251 120.1(4) . . ?
C265 C264 C263 105.5(4) . . ?
C225 C226 C221 120.0(4) . . ?
N261 B2 N281 112.1(3) . . ?
C255 C254 C253 119.4(4) . . ?
C293 C294 C295 119.8(4) . . ?
N271 C276 C275 123.3(4) . . ?
C235 C236 C231 121.8(4) . . ?
C222 C221 C226 117.9(3) . . ?
C222 C221 C214 123.9(3) . . ?
C226 C221 C214 118.1(3) . . ?
C294 C293 C292 119.2(4) . . ?
C203 C202 C201 120.2(4) . . ?
O215 C214 C213 122.8(3) . . ?
O215 C214 C221 116.0(3) . . ?
C213 C214 C221 121.1(3) . . ?
C204 C203 C202 121.1(4) . . ?
C254 C253 C252 121.0(4) . . ?
N262 C263 C264 109.9(3) . . ?
N262 C263 C272 119.1(3) . . ?
C264 C263 C272 131.0(4) . . ?
C234 C235 C236 119.2(4) . . ?
N291 C292 C293 120.9(3) . . ?
N291 C292 C283 115.8(3) . . ?
C293 C292 C283 123.3(3) . . ?
C252 C251 C256 118.2(4) . . ?
C252 C251 C244 124.0(3) . . ?
C256 C251 C244 117.9(3) . . ?
C233 C232 C231 120.2(4) . . ?
C233 C234 C235 120.2(4) . . ?
C224 C225 C226 120.9(4) . . ?
C212 C213 C214 123.1(3) . . ?
N271 C272 C273 121.8(3) . . ?
N271 C272 C263 115.7(3) . . ?
C273 C272 C263 122.5(3) . . ?
N261 C265 C264 109.2(3) . . ?
C234 C233 C232 120.9(4) . . ?
C274 C275 C276 118.7(4) . . ?
N282 C283 C284 110.8(3) . . ?
N282 C283 C292 118.8(3) . . ?
C284 C283 C292 130.4(3) . . ?
C224 C223 C222 119.6(4) . . ?
N291 C296 C295 123.8(4) . . ?
C255 C256 C251 121.2(4) . . ?
C221 C222 C223 121.3(4) . . ?
C285 C284 C283 104.7(3) . . ?
C225 C224 C223 120.3(4) . . ?
C274 C273 C272 119.5(4) . . ?
C275 C274 C273 119.1(4) . . ?
C294 C295 C296 118.2(4) . . ?
C244 O245 Gd2 137.8(2) . . ?
C205 C206 C201 121.6(4) . . ?
C203 C204 C205 119.5(4) . . ?
C254 C255 C256 120.1(4) . . ?
C206 C205 C204 119.3(4) . . ?
N161 B1 N181 110.5(3) . . ?
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 O145 2.333(2) . ?
Gd1 O111 2.336(2) . ?
Gd1 O141 2.339(2) . ?
Gd1 O115 2.346(2) . ?
Gd1 N182 2.505(3) . ?
Gd1 N162 2.529(3) . ?
Gd1 N171 2.537(3) . ?
Gd1 N191 2.566(3) . ?
O111 C112 1.269(4) . ?
O145 C144 1.260(4) . ?
O115 C114 1.272(4) . ?
O141 C142 1.273(4) . ?
N161 C165 1.346(4) . ?
N161 N162 1.351(4) . ?
N161 B1 1.539(5) . ?
N162 C163 1.342(4) . ?
N191 C196 1.346(5) . ?
N191 C192 1.354(4) . ?
C121 C126 1.384(5) . ?
C121 C122 1.391(5) . ?
C121 C114 1.500(5) . ?
C131 C136 1.381(5) . ?
C131 C132 1.395(5) . ?
C131 C142 1.503(5) . ?
C112 C113 1.397(5) . ?
C112 C101 1.500(5) . ?
C183 N182 1.349(4) . ?
C183 C184 1.385(5) . ?
C183 C192 1.466(5) . ?
N171 C176 1.336(4) . ?
N171 C172 1.352(4) . ?
C196 C195 1.391(5) . ?
C144 C143 1.407(5) . ?
C144 C151 1.503(5) . ?
C101 C102 1.384(5) . ?
C101 C106 1.385(5) . ?
C114 C113 1.400(5) . ?
C106 C105 1.384(5) . ?
C185 N181 1.342(5) . ?
C185 C184 1.372(5) . ?
C156 C155 1.388(5) . ?
C156 C151 1.391(5) . ?
C152 C151 1.381(5) . ?
C152 C153 1.397(5) . ?
N181 N182 1.355(4) . ?
N181 B1 1.553(5) . ?
C143 C142 1.390(5) . ?
C104 C103 1.375(6) . ?
C104 C105 1.381(6) . ?
C193 C194 1.380(5) . ?
C193 C192 1.385(5) . ?
C195 C194 1.365(6) . ?
C136 C135 1.389(5) . ?
C176 C175 1.384(5) . ?
C103 C102 1.372(5) . ?
C155 C154 1.378(5) . ?
C123 C124 1.375(6) . ?
C123 C122 1.378(5) . ?
C133 C134 1.371(5) . ?
C133 C132 1.392(5) . ?
C134 C135 1.374(5) . ?
C154 C153 1.377(5) . ?
C173 C174 1.375(6) . ?
C173 C172 1.394(5) . ?
C175 C174 1.365(6) . ?
C164 C165 1.359(5) . ?
C164 C163 1.391(5) . ?
C126 C125 1.380(5) . ?
C124 C125 1.372(6) . ?
C172 C163 1.460(5) . ?
Gd2 O215 2.307(2) . ?
Gd2 O245 2.318(2) . ?
Gd2 O211 2.355(2) . ?
Gd2 O241 2.369(2) . ?
Gd2 N262 2.513(3) . ?
Gd2 N282 2.538(3) . ?
Gd2 N271 2.546(3) . ?
Gd2 N291 2.576(3) . ?
N281 N282 1.359(4) . ?
N281 C285 1.360(5) . ?
N281 B2 1.554(5) . ?
N291 C296 1.326(4) . ?
N291 C292 1.361(4) . ?
O241 C242 1.276(4) . ?
N282 C283 1.335(4) . ?
C231 C232 1.396(5) . ?
C231 C236 1.400(5) . ?
C231 C242 1.497(5) . ?
C201 C206 1.388(5) . ?
C201 C202 1.392(5) . ?
C201 C212 1.501(5) . ?
C244 O245 1.268(4) . ?
C244 C243 1.397(5) . ?
C244 C251 1.494(5) . ?
N261 C265 1.351(5) . ?
N261 N262 1.364(4) . ?
N261 B2 1.531(5) . ?
N271 C276 1.341(4) . ?
N271 C272 1.352(4) . ?
O211 C212 1.272(4) . ?
O215 C214 1.266(4) . ?
N262 C263 1.345(4) . ?
C285 C284 1.366(5) . ?
C242 C243 1.405(5) . ?
C212 C213 1.400(5) . ?
C252 C253 1.381(5) . ?
C252 C251 1.390(5) . ?
C264 C265 1.352(5) . ?
C264 C263 1.391(5) . ?
C226 C225 1.379(5) . ?
C226 C221 1.400(5) . ?
C254 C255 1.373(6) . ?
C254 C253 1.377(6) . ?
C294 C293 1.371(5) . ?
C294 C295 1.370(5) . ?
C276 C275 1.388(5) . ?
C236 C235 1.382(5) . ?
C221 C222 1.380(5) . ?
C221 C214 1.493(5) . ?
C293 C292 1.397(5) . ?
C202 C203 1.389(5) . ?
C214 C213 1.404(5) . ?
C203 C204 1.364(6) . ?
C263 C272 1.457(5) . ?
C235 C234 1.378(6) . ?
C292 C283 1.456(5) . ?
C251 C256 1.392(5) . ?
C232 C233 1.387(5) . ?
C234 C233 1.369(6) . ?
C225 C224 1.362(6) . ?
C272 C273 1.387(5) . ?
C275 C274 1.365(5) . ?
C283 C284 1.390(5) . ?
C223 C224 1.361(6) . ?
C223 C222 1.387(5) . ?
C296 C295 1.378(5) . ?
C256 C255 1.377(5) . ?
C273 C274 1.382(5) . ?
C206 C205 1.382(5) . ?
C204 C205 1.397(6) . ?
