#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:11:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179279 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/99/4319994.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_4319994
loop_
_publ_author_name
'Durrell K. Rittenberg'
'Ken-ichi Sugiura'
'Yoshiteru Sakata'
'Atta M. Arif'
'Joel S. Miller'
_publ_section_title
;
 Bis(phthalocyaninato)gadolinium(III) Hexacyanobutadienide(1-),
 [GdPc2]+[C4(CN)6]-. An Electron Transfer Salt with Four Paramagnetic
 Sites
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3654
_journal_page_last               3655
_journal_paper_doi               10.1021/ic010187a
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C86 H42 Cl2 Gd N22'
_chemical_formula_weight         1611.57
_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                110.770(8)
_cell_angle_beta                 97.7882(11)
_cell_angle_gamma                97.772(9)
_cell_formula_units_Z            2
_cell_length_a                   13.2324(2)
_cell_length_b                   15.6369(3)
_cell_length_c                   18.2546(3)
_cell_measurement_temperature    200.00(10)
_cell_volume                     3429.9(3)
_computing_cell_refinement       Denzo
_computing_data_collection       'Nonius's Collect'
_computing_data_reduction        Denzo
_computing_molecular_graphics    'Oretp3, Wingx'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      200.00(10)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius kappaccd'
_diffrn_measurement_method       'phi plus omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6925
_diffrn_reflns_theta_full        20.62
_diffrn_reflns_theta_max         20.62
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_type   Scalepack
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin needle'
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1042
_refine_ls_number_reflns         6925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0877P)²+3.7806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                6507
_reflns_number_total             6925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010187a.cif
_cod_data_source_block           shelxl_IC010187A
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '200(0.1)' was changed to
'200.00(10)' - precision was
estimated.

'_diffrn_ambient_temperature' value '200(0.1)' was
changed to '200.00(10)' - precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3429.91(10)
_cod_database_code               4319994
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
Gd Gd 0.246535(19) -0.005710(17) -0.014677(16) 0.01523(17) Uani 1 1 d . . .
N1 N 0.4371(5) 0.1181(5) 0.5661(4) 0.0541(18) Uani 1 1 d . . .
N2 N 0.4256(6) 0.4035(6) 0.7107(4) 0.058(2) Uani 1 1 d . . .
N3 N 0.7452(5) 0.1834(4) 0.6023(4) 0.0442(15) Uani 1 1 d . . .
N4 N 0.6094(5) 0.4404(4) 0.8750(4) 0.0445(16) Uani 1 1 d . . .
N5 N 0.9272(6) 0.3859(5) 0.6689(4) 0.0525(18) Uani 1 1 d . . .
N6 N 0.8996(5) 0.5337(5) 0.9132(4) 0.0526(17) Uani 1 1 d . . .
N7 N 0.3633(3) -0.0063(3) 0.0992(3) 0.0185(11) Uani 1 1 d . . .
N8 N 0.3000(4) -0.1619(3) 0.0927(3) 0.0196(12) Uani 1 1 d . . .
N9 N 0.2823(3) -0.1605(3) -0.0404(3) 0.0185(12) Uani 1 1 d . . .
N10 N 0.2582(4) -0.2189(3) -0.1849(3) 0.0188(12) Uani 1 1 d . . .
N11 N 0.3288(3) -0.0525(3) -0.1298(3) 0.0178(12) Uani 1 1 d . . .
N12 N 0.4093(4) 0.0999(3) -0.1235(3) 0.0186(12) Uani 1 1 d . . .
N13 N 0.4094(3) 0.1023(3) 0.0107(3) 0.0185(12) Uani 1 1 d . . .
N14 N 0.4510(4) 0.1569(3) 0.1552(3) 0.0193(12) Uani 1 1 d . . .
N15 N 0.2035(3) 0.1274(3) 0.0853(3) 0.0187(12) Uani 1 1 d . . .
N16 N 0.2456(4) 0.2448(3) 0.0291(3) 0.0198(12) Uani 1 1 d . . .
N17 N 0.1788(3) 0.0930(3) -0.0779(3) 0.0184(12) Uani 1 1 d . . .
N18 N 0.1084(4) -0.0234(3) -0.2124(3) 0.0203(12) Uani 1 1 d . . .
N19 N 0.0904(3) -0.0923(3) -0.1136(3) 0.0188(12) Uani 1 1 d . . .
N20 N 0.0323(4) -0.2055(3) -0.0582(3) 0.0205(12) Uani 1 1 d . . .
N21 N 0.1152(3) -0.0582(3) 0.0492(3) 0.0179(12) Uani 1 1 d . . .
N22 N 0.1691(4) 0.0613(3) 0.1830(3) 0.0188(12) Uani 1 1 d . . .
C1 C 0.4825(6) 0.1895(5) 0.6099(4) 0.0387(18) Uani 1 1 d . . .
C3 C 0.6468(5) 0.2979(4) 0.6885(4) 0.0310(17) Uani 1 1 d . . .
C4 C 0.7048(5) 0.3739(4) 0.7577(4) 0.0275(16) Uani 1 1 d . . .
C5 C 0.8113(5) 0.4134(4) 0.7731(4) 0.0323(17) Uani 1 1 d . . .
C6 C 0.8603(5) 0.4799(5) 0.8505(5) 0.0337(17) Uani 1 1 d . . .
C7 C 0.4756(6) 0.3479(5) 0.6924(4) 0.0370(18) Uani 1 1 d . . .
C8 C 0.7032(5) 0.2350(5) 0.6397(4) 0.0306(16) Uani 1 1 d . . .
C9 C 0.6498(5) 0.4123(5) 0.8227(4) 0.0308(17) Uani 1 1 d . . .
C10 C 0.8749(6) 0.3954(5) 0.7142(4) 0.0335(17) Uani 1 1 d . . .
C11 C 0.3415(4) -0.0715(4) 0.1318(4) 0.0182(15) Uani 1 1 d . . .
C12 C 0.2735(4) -0.2026(4) 0.0130(4) 0.0177(15) Uani 1 1 d . . .
C13 C 0.2319(4) -0.3021(4) -0.0300(4) 0.0196(15) Uani 1 1 d . . .
C14 C 0.2045(4) -0.3733(4) -0.0047(4) 0.0252(15) Uani 1 1 d . . .
H14 H 0.2153 -0.3596 0.0464 0.04(2) Uiso 1 1 d R . .
C15 C 0.1634(5) -0.4627(4) -0.0634(4) 0.0298(16) Uani 1 1 d . . .
H15 H 0.1428 -0.5135 -0.0472 0.036(18) Uiso 1 1 d R . .
C16 C 0.1513(5) -0.4785(4) -0.1442(4) 0.0285(16) Uani 1 1 d . . .
H16 H 0.1243 -0.5387 -0.1879 0.040(19) Uiso 1 1 d R . .
C17 C 0.1795(4) -0.4063(4) -0.1690(4) 0.0246(15) Uani 1 1 d . . .
H17 H 0.1737 -0.4180 -0.2246 0.023(16) Uiso 1 1 d R . .
C18 C 0.2199(4) -0.3181(4) -0.1106(4) 0.0183(14) Uani 1 1 d . . .
C19 C 0.2546(4) -0.2286(4) -0.1154(4) 0.0169(14) Uani 1 1 d . . .
C20 C 0.2941(4) -0.1376(4) -0.1901(4) 0.0199(15) Uani 1 1 d . . .
C21 C 0.3004(4) -0.1288(4) -0.2674(3) 0.0208(15) Uani 1 1 d . . .
C22 C 0.2701(5) -0.1926(4) -0.3454(4) 0.0263(15) Uani 1 1 d . . .
H22 H 0.2421 -0.2569 -0.3571 0.017(15) Uiso 1 1 d R . .
C23 C 0.2816(5) -0.1585(5) -0.4052(4) 0.0320(17) Uani 1 1 d . . .
H23 H 0.2600 -0.2006 -0.4601 0.043(19) Uiso 1 1 d R . .
C24 C 0.3227(5) -0.0656(5) -0.3875(4) 0.0322(17) Uani 1 1 d . . .
H24 H 0.3299 -0.0444 -0.4302 0.029(17) Uiso 1 1 d R . .
C25 C 0.3553(5) -0.0019(4) -0.3088(4) 0.0251(15) Uani 1 1 d . . .
H25 H 0.3923 0.0597 -0.2939 0.017(15) Uiso 1 1 d R . .
C26 C 0.3432(4) -0.0352(4) -0.2498(3) 0.0191(14) Uani 1 1 d . . .
C27 C 0.3631(4) 0.0106(4) -0.1619(3) 0.0171(14) Uani 1 1 d . . .
C28 C 0.4312(4) 0.1412(4) -0.0435(4) 0.0164(14) Uani 1 1 d . . .
C29 C 0.4838(4) 0.2392(4) -0.0007(3) 0.0174(14) Uani 1 1 d . . .
C30 C 0.5120(4) 0.3095(4) -0.0270(4) 0.0228(15) Uani 1 1 d . . .
H30 H 0.5143 0.2938 -0.0852 0.04(2) Uiso 1 1 d R . .
C31 C 0.5502(5) 0.3985(4) 0.0316(4) 0.0273(16) Uani 1 1 d . . .
H31 H 0.5728 0.4501 0.0130 0.041(19) Uiso 1 1 d R . .
C32 C 0.5615(5) 0.4144(4) 0.1114(4) 0.0273(16) Uani 1 1 d . . .
H32 H 0.5875 0.4744 0.1563 0.05(2) Uiso 1 1 d R . .
C33 C 0.5356(4) 0.3429(4) 0.1378(4) 0.0234(15) Uani 1 1 d . . .
H33 H 0.5480 0.3495 0.1912 0.029(18) Uiso 1 1 d R . .
C34 C 0.4954(4) 0.2550(4) 0.0802(4) 0.0201(15) Uani 1 1 d . . .
C35 C 0.4115(4) 0.0765(4) 0.1605(3) 0.0185(15) Uani 1 1 d . . .
C36 C 0.4148(4) 0.0657(4) 0.2367(4) 0.0213(15) Uani 1 1 d . . .
C37 C 0.4457(5) 0.1296(4) 0.3146(4) 0.0270(16) Uani 1 1 d . . .
H37 H 0.4800 0.1902 0.3241 0.029(18) Uiso 1 1 d R . .
C38 C 0.4318(5) 0.0975(5) 0.3753(4) 0.0312(16) Uani 1 1 d . . .
H38 H 0.4831 0.1427 0.4355 0.16(5) Uiso 1 1 d R . .
C39 C 0.3897(5) 0.0033(5) 0.3575(4) 0.0337(17) Uani 1 1 d . . .
H39 H 0.3856 -0.0202 0.4005 0.032(17) Uiso 1 1 d R . .
C40 C 0.3598(5) -0.0603(4) 0.2785(4) 0.0273(16) Uani 1 1 d . . .
H40 H 0.3408 -0.1227 0.2647 0.014(15) Uiso 1 1 d R . .
C41 C 0.3716(4) -0.0279(4) 0.2190(4) 0.0205(15) Uani 1 1 d . . .
C42 C 0.2374(4) 0.2162(4) 0.0891(4) 0.0217(15) Uani 1 1 d . . .
C43 C 0.2171(5) 0.1872(4) -0.0476(4) 0.0215(15) Uani 1 1 d . . .
C44 C 0.2230(4) 0.2199(4) -0.1133(4) 0.0223(15) Uani 1 1 d . . .
C45 C 0.2606(5) 0.3059(4) -0.1148(4) 0.0288(16) Uani 1 1 d . . .
H45 H 0.2865 0.3594 -0.0660 0.026(17) Uiso 1 1 d R . .
C46 C 0.2594(5) 0.3101(5) -0.1904(4) 0.0329(17) Uani 1 1 d . . .
H46 H 0.2857 0.3688 -0.1935 0.036(18) Uiso 1 1 d R . .
C47 C 0.2208(5) 0.2328(5) -0.2602(4) 0.0349(17) Uani 1 1 d . . .
H47 H 0.2216 0.2381 -0.3110 0.04(2) Uiso 1 1 d R . .
C48 C 0.1817(5) 0.1463(4) -0.2584(4) 0.0272(16) Uani 1 1 d . . .
H48 H 0.1462 0.0937 -0.3081 0.028(17) Uiso 1 1 d R . .
C49 C 0.1831(4) 0.1409(4) -0.1846(4) 0.0217(15) Uani 1 1 d . . .
C50 C 0.1540(4) 0.0626(4) -0.1600(4) 0.0210(15) Uani 1 1 d . . .
C51 C 0.0779(4) -0.0940(4) -0.1904(3) 0.0195(15) Uani 1 1 d . . .
C52 C 0.0265(4) -0.1866(4) -0.2469(4) 0.0216(15) Uani 1 1 d . . .
C53 C 0.0030(5) -0.2257(4) -0.3299(4) 0.0275(16) Uani 1 1 d . . .
H53 H 0.0165 -0.1884 -0.3608 0.029(17) Uiso 1 1 d R . .
C54 C -0.0401(5) -0.3209(4) -0.3657(4) 0.0289(16) Uani 1 1 d . . .
H54 H -0.0633 -0.3447 -0.4290 0.046(19) Uiso 1 1 d R . .
C55 C -0.0599(5) -0.3749(4) -0.3206(4) 0.0295(16) Uani 1 1 d . . .
H55 H -0.0891 -0.4404 -0.3469 0.026(16) Uiso 1 1 d R . .
C56 C -0.0376(4) -0.3352(4) -0.2373(4) 0.0235(15) Uani 1 1 d . . .
H56 H -0.0566 -0.3672 -0.2023 0.023(16) Uiso 1 1 d R . .
C57 C 0.0058(4) -0.2408(4) -0.2017(3) 0.0194(14) Uani 1 1 d . . .
C58 C 0.0439(4) -0.1785(4) -0.1178(4) 0.0189(15) Uani 1 1 d . . .
C59 C 0.0643(4) -0.1491(4) 0.0190(4) 0.0186(15) Uani 1 1 d . . .
C60 C 0.0501(4) -0.1794(4) 0.0851(3) 0.0181(14) Uani 1 1 d . . .
C61 C 0.0119(4) -0.2660(4) 0.0866(4) 0.0241(15) Uani 1 1 d . . .
H61 H -0.0089 -0.3153 0.0397 0.05(2) Uiso 1 1 d R . .
C62 C 0.0192(5) -0.2719(5) 0.1617(4) 0.0274(16) Uani 1 1 d . . .
H62 H -0.0238 -0.3282 0.1584 0.06(2) Uiso 1 1 d R . .
C63 C 0.0592(5) -0.1944(4) 0.2310(4) 0.0283(16) Uani 1 1 d . . .
H63 H 0.0573 -0.1991 0.2825 0.037(18) Uiso 1 1 d R . .
C64 C 0.0945(4) -0.1069(4) 0.2292(4) 0.0245(15) Uani 1 1 d . . .
H64 H 0.1175 -0.0535 0.2754 0.029(18) Uiso 1 1 d R . .
C65 C 0.0903(4) -0.1012(4) 0.1554(3) 0.0199(15) Uani 1 1 d . . .
C66 C 0.1287(4) -0.0250(4) 0.1311(3) 0.0179(14) Uani 1 1 d . . .
C67 C 0.2029(4) 0.1312(4) 0.1613(3) 0.0187(15) Uani 1 1 d . . .
C68 C 0.2444(4) 0.2262(4) 0.2185(3) 0.0195(15) Uani 1 1 d . . .
C69 C 0.2668(5) 0.2647(4) 0.3007(4) 0.0267(16) Uani 1 1 d . . .
H69 H 0.2509 0.2278 0.3313 0.031(18) Uiso 1 1 d R . .
C70 C 0.3125(5) 0.3593(5) 0.3370(4) 0.0327(17) Uani 1 1 d . . .
H70 H 0.3299 0.3883 0.3943 0.07(3) Uiso 1 1 d R . .
C71 C 0.3335(5) 0.4128(5) 0.2914(4) 0.0366(18) Uani 1 1 d . . .
H71 H 0.3644 0.4779 0.3177 0.033(18) Uiso 1 1 d R . .
C72 C 0.3099(5) 0.3735(4) 0.2084(4) 0.0277(16) Uani 1 1 d . . .
H72 H 0.3192 0.4095 0.1731 0.026(17) Uiso 1 1 d R . .
C73 C 0.2656(4) 0.2804(4) 0.1732(4) 0.0228(15) Uani 1 1 d . . .
C74 C 0.1650(6) 0.2144(6) 0.5011(5) 0.047(2) Uani 1 1 d . . .
C75 C 0.1479(7) 0.1232(6) 0.4507(5) 0.056(2) Uani 1 1 d . . .
H75 H 0.2024 0.0997 0.4248 0.08(3) Uiso 1 1 d R . .
C76 C 0.0537(8) 0.0666(7) 0.4373(6) 0.069(3) Uani 1 1 d . . .
H76 H 0.0408 0.0026 0.4011 0.09(3) Uiso 1 1 d R . .
C77 C -0.0216(8) 0.1026(8) 0.4760(6) 0.072(3) Uani 1 1 d . . .
H77 H -0.0881 0.0634 0.4673 0.08(3) Uiso 1 1 d R . .
C78 C -0.0023(9) 0.1944(8) 0.5276(5) 0.067(3) Uani 1 1 d . . .
H78 H -0.0557 0.2179 0.5551 0.07(3) Uiso 1 1 d R . .
C79 C 0.0902(8) 0.2500(7) 0.5403(5) 0.057(2) Uani 1 1 d . . .
H79 H 0.1022 0.3145 0.5751 0.05(2) Uiso 1 1 d R . .
C80 C 0.6549(6) 0.4093(5) 0.4716(4) 0.046(2) Uani 1 1 d . . .
C81 C 0.7531(7) 0.4117(5) 0.5066(5) 0.054(2) Uani 1 1 d . . .
H81 H 0.7628 0.3941 0.5520 0.06(2) Uiso 1 1 d R . .
C82 C 0.8367(7) 0.4393(6) 0.4772(6) 0.062(3) Uani 1 1 d . . .
H82 H 0.9058 0.4393 0.5013 0.05(2) Uiso 1 1 d R . .
C83 C 0.8215(7) 0.4657(6) 0.4126(6) 0.063(2) Uani 1 1 d . . .
H83 H 0.8802 0.4861 0.3930 0.07(3) Uiso 1 1 d R . .
C84 C 0.7226(8) 0.4640(6) 0.3791(6) 0.067(3) Uani 1 1 d . . .
H84 H 0.7113 0.4821 0.3341 0.07(3) Uiso 1 1 d R . .
C85 C 0.6385(7) 0.4361(6) 0.4080(5) 0.061(2) Uani 1 1 d . . .
H85 H 0.5688 0.4349 0.3841 0.08(3) Uiso 1 1 d R . .
C90 C 0.4504(4) 0.1675(4) 0.0850(4) 0.0176(14) Uani 1 1 d . . .
C200 C 0.5371(5) 0.2779(5) 0.6658(4) 0.0329(17) Uani 1 1 d . . .
Cl1 Cl 0.5482(2) 0.37332(18) 0.50710(14) 0.0809(7) Uani 1 1 d . . .
Cl2 Cl 0.28282(19) 0.28616(17) 0.51463(15) 0.0788(7) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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'
Cl Cl 0.1484 0.1585 '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
N7 Gd N19 143.36(15) . . ?
N7 Gd N9 69.72(15) . . ?
N19 Gd N9 82.49(15) . . ?
N7 Gd N17 144.43(15) . . ?
N19 Gd N17 70.01(15) . . ?
N9 Gd N17 143.59(15) . . ?
N7 Gd N11 108.47(15) . . ?
N19 Gd N11 82.86(15) . . ?
N9 Gd N11 70.57(15) . . ?
N17 Gd N11 82.43(16) . . ?
N7 Gd N15 83.10(15) . . ?
N19 Gd N15 108.62(15) . . ?
N9 Gd N15 143.47(16) . . ?
N17 Gd N15 70.42(16) . . ?
N11 Gd N15 143.71(16) . . ?
N7 Gd N21 82.48(15) . . ?
N19 Gd N21 70.26(15) . . ?
N9 Gd N21 82.42(15) . . ?
N17 Gd N21 108.80(15) . . ?
N11 Gd N21 144.11(15) . . ?
N15 Gd N21 69.89(15) . . ?
N7 Gd N13 70.32(15) . . ?
N19 Gd N13 143.85(16) . . ?
N9 Gd N13 108.87(15) . . ?
N17 Gd N13 82.90(15) . . ?
N11 Gd N13 69.89(15) . . ?
N15 Gd N13 82.93(15) . . ?
N21 Gd N13 143.62(16) . . ?
C11 N7 C35 107.8(5) . . ?
C11 N7 Gd 121.4(3) . . ?
C35 N7 Gd 120.0(4) . . ?
C11 N8 C12 123.4(5) . . ?
C12 N9 C19 107.7(5) . . ?
C12 N9 Gd 121.7(4) . . ?
C19 N9 Gd 121.0(4) . . ?
C19 N10 C20 123.2(5) . . ?
C20 N11 C27 108.6(5) . . ?
C20 N11 Gd 120.8(4) . . ?
C27 N11 Gd 120.8(4) . . ?
C27 N12 C28 122.6(5) . . ?
C90 N13 C28 107.7(5) . . ?
C90 N13 Gd 120.8(4) . . ?
C28 N13 Gd 120.8(3) . . ?
C35 N14 C90 123.1(5) . . ?
C67 N15 C42 108.4(5) . . ?
C67 N15 Gd 121.0(4) . . ?
C42 N15 Gd 120.4(4) . . ?
C43 N16 C42 122.7(5) . . ?
C43 N17 C50 108.3(5) . . ?
C43 N17 Gd 120.8(4) . . ?
C50 N17 Gd 120.5(4) . . ?
C51 N18 C50 123.2(5) . . ?
C58 N19 C51 107.6(5) . . ?
C58 N19 Gd 120.2(4) . . ?
C51 N19 Gd 121.6(4) . . ?
C58 N20 C59 123.4(5) . . ?
C59 N21 C66 108.5(5) . . ?
C59 N21 Gd 120.6(4) . . ?
C66 N21 Gd 120.5(4) . . ?
C66 N22 C67 123.3(5) . . ?
N1 C1 C200 178.5(8) . . ?
C200 C3 C4 124.4(6) . . ?
C200 C3 C8 117.6(6) . . ?
C4 C3 C8 117.9(6) . . ?
C5 C4 C3 127.4(6) . . ?
C5 C4 C9 115.6(6) . . ?
C3 C4 C9 116.9(6) . . ?
C4 C5 C6 119.7(6) . . ?
C4 C5 C10 124.2(6) . . ?
C6 C5 C10 116.0(6) . . ?
N6 C6 C5 179.8(9) . . ?
N2 C7 C200 177.4(7) . . ?
N3 C8 C3 177.4(7) . . ?
N4 C9 C4 177.1(7) . . ?
N5 C10 C5 176.5(8) . . ?
N8 C11 N7 127.1(5) . . ?
N8 C11 C41 123.0(5) . . ?
N7 C11 C41 109.9(5) . . ?
N8 C12 N9 127.0(5) . . ?
N8 C12 C13 123.5(5) . . ?
N9 C12 C13 109.5(5) . . ?
C14 C13 C18 121.1(6) . . ?
C14 C13 C12 132.5(6) . . ?
C18 C13 C12 106.4(5) . . ?
C13 C14 C15 117.7(6) . . ?
C16 C15 C14 121.1(6) . . ?
C17 C16 C15 120.8(6) . . ?
C16 C17 C18 117.7(6) . . ?
C13 C18 C17 121.6(5) . . ?
C13 C18 C19 106.4(5) . . ?
C17 C18 C19 132.0(6) . . ?
N10 C19 N9 127.6(5) . . ?
N10 C19 C18 122.5(5) . . ?
N9 C19 C18 109.9(5) . . ?
N10 C20 N11 128.2(5) . . ?
N10 C20 C21 122.4(5) . . ?
N11 C20 C21 109.3(5) . . ?
C22 C21 C26 121.4(6) . . ?
C22 C21 C20 132.0(6) . . ?
C26 C21 C20 106.6(5) . . ?
C21 C22 C23 116.7(6) . . ?
C24 C23 C22 121.7(6) . . ?
C23 C24 C25 121.5(6) . . ?
C26 C25 C24 116.9(6) . . ?
C25 C26 C21 121.8(5) . . ?
C25 C26 C27 132.5(6) . . ?
C21 C26 C27 105.7(5) . . ?
N12 C27 N11 128.1(5) . . ?
N12 C27 C26 122.2(5) . . ?
N11 C27 C26 109.7(5) . . ?
N12 C28 N13 127.6(5) . . ?
N12 C28 C29 122.8(5) . . ?
N13 C28 C29 109.5(5) . . ?
C30 C29 C34 122.0(5) . . ?
C30 C29 C28 132.0(5) . . ?
C34 C29 C28 105.8(5) . . ?
C29 C30 C31 116.6(6) . . ?
C32 C31 C30 121.6(6) . . ?
C31 C32 C33 121.7(6) . . ?
C34 C33 C32 117.2(6) . . ?
C33 C34 C29 120.9(6) . . ?
C33 C34 C90 132.3(6) . . ?
C29 C34 C90 106.5(5) . . ?
N14 C35 N7 127.8(5) . . ?
N14 C35 C36 122.4(5) . . ?
N7 C35 C36 109.7(5) . . ?
C37 C36 C41 121.7(6) . . ?
C37 C36 C35 131.6(6) . . ?
C41 C36 C35 106.6(5) . . ?
C36 C37 C38 117.4(6) . . ?
C37 C38 C39 120.8(6) . . ?
C40 C39 C38 120.9(6) . . ?
C41 C40 C39 118.0(6) . . ?
C40 C41 C36 121.2(6) . . ?
C40 C41 C11 132.8(6) . . ?
C36 C41 C11 105.9(5) . . ?
N16 C42 N15 128.5(5) . . ?
N16 C42 C73 122.4(5) . . ?
N15 C42 C73 109.1(5) . . ?
N16 C43 N17 127.9(6) . . ?
N16 C43 C44 122.3(6) . . ?
N17 C43 C44 109.8(5) . . ?
C45 C44 C49 121.4(6) . . ?
C45 C44 C43 132.5(6) . . ?
C49 C44 C43 106.1(5) . . ?
C44 C45 C46 116.6(6) . . ?
C47 C46 C45 122.0(6) . . ?
C46 C47 C48 121.1(6) . . ?
C49 C48 C47 117.5(6) . . ?
C48 C49 C44 121.3(5) . . ?
C48 C49 C50 132.5(6) . . ?
C44 C49 C50 106.1(5) . . ?
N18 C50 N17 127.7(5) . . ?
N18 C50 C49 122.8(5) . . ?
N17 C50 C49 109.5(5) . . ?
N18 C51 N19 126.9(5) . . ?
N18 C51 C52 123.3(5) . . ?
N19 C51 C52 109.9(5) . . ?
C53 C52 C57 121.0(6) . . ?
C53 C52 C51 132.3(6) . . ?
C57 C52 C51 106.7(5) . . ?
C52 C53 C54 117.0(6) . . ?
C55 C54 C53 121.9(6) . . ?
C54 C55 C56 120.9(6) . . ?
C57 C56 C55 117.1(6) . . ?
C56 C57 C52 122.0(5) . . ?
C56 C57 C58 131.9(6) . . ?
C52 C57 C58 106.1(5) . . ?
N20 C58 N19 127.9(5) . . ?
N20 C58 C57 122.4(5) . . ?
N19 C58 C57 109.7(5) . . ?
N20 C59 N21 127.5(5) . . ?
N20 C59 C60 123.1(5) . . ?
N21 C59 C60 109.5(5) . . ?
C61 C60 C65 121.6(6) . . ?
C61 C60 C59 132.1(6) . . ?
C65 C60 C59 106.2(5) . . ?
C60 C61 C62 116.8(6) . . ?
C63 C62 C61 121.3(6) . . ?
C62 C63 C64 121.6(6) . . ?
C65 C64 C63 117.3(6) . . ?
C64 C65 C60 121.3(6) . . ?
C64 C65 C66 132.1(6) . . ?
C60 C65 C66 106.5(5) . . ?
N22 C66 N21 127.9(5) . . ?
N22 C66 C65 122.9(5) . . ?
N21 C66 C65 109.2(5) . . ?
N22 C67 N15 127.3(5) . . ?
N22 C67 C68 122.9(5) . . ?
N15 C67 C68 109.8(5) . . ?
C69 C68 C73 121.2(6) . . ?
C69 C68 C67 132.4(6) . . ?
C73 C68 C67 106.3(5) . . ?
C68 C69 C70 117.1(6) . . ?
C71 C70 C69 121.2(6) . . ?
C72 C71 C70 121.3(6) . . ?
C73 C72 C71 117.1(6) . . ?
C72 C73 C68 122.0(6) . . ?
C72 C73 C42 131.7(6) . . ?
C68 C73 C42 106.2(5) . . ?
C79 C74 C75 121.1(8) . . ?
C79 C74 Cl2 119.5(7) . . ?
C75 C74 Cl2 119.3(7) . . ?
C76 C75 C74 119.9(8) . . ?
C75 C76 C77 119.0(10) . . ?
C76 C77 C78 120.3(10) . . ?
C79 C78 C77 120.6(9) . . ?
C78 C79 C74 119.1(9) . . ?
C81 C80 C85 120.3(8) . . ?
C81 C80 Cl1 120.8(7) . . ?
C85 C80 Cl1 118.9(7) . . ?
C80 C81 C82 120.1(8) . . ?
C83 C82 C81 120.4(8) . . ?
C84 C83 C82 118.6(9) . . ?
C83 C84 C85 121.4(9) . . ?
C80 C85 C84 119.2(8) . . ?
N14 C90 N13 127.2(5) . . ?
N14 C90 C34 122.4(5) . . ?
N13 C90 C34 110.3(5) . . ?
C3 C200 C1 121.5(6) . . ?
C3 C200 C7 122.2(6) . . ?
C1 C200 C7 116.1(6) . . ?
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
Gd N7 2.420(5) . ?
Gd N19 2.421(5) . ?
Gd N9 2.423(5) . ?
Gd N17 2.423(5) . ?
Gd N11 2.426(5) . ?
Gd N15 2.428(5) . ?
Gd N21 2.428(5) . ?
Gd N13 2.430(5) . ?
N1 C1 1.142(9) . ?
N2 C7 1.146(9) . ?
N3 C8 1.123(8) . ?
N4 C9 1.138(9) . ?
N5 C10 1.132(9) . ?
N6 C6 1.151(9) . ?
N7 C11 1.369(8) . ?
N7 C35 1.376(8) . ?
N8 C11 1.333(8) . ?
N8 C12 1.338(8) . ?
N9 C12 1.365(8) . ?
N9 C19 1.366(8) . ?
N10 C19 1.335(8) . ?
N10 C20 1.336(8) . ?
N11 C20 1.362(8) . ?
N11 C27 1.372(8) . ?
N12 C27 1.332(8) . ?
N12 C28 1.341(8) . ?
N13 C90 1.357(8) . ?
N13 C28 1.374(8) . ?
N14 C35 1.337(8) . ?
N14 C90 1.348(8) . ?
N15 C67 1.369(8) . ?
N15 C42 1.373(8) . ?
N16 C43 1.336(8) . ?
N16 C42 1.335(8) . ?
N17 C43 1.370(8) . ?
N17 C50 1.378(8) . ?
N18 C51 1.335(8) . ?
N18 C50 1.341(8) . ?
N19 C58 1.374(8) . ?
N19 C51 1.380(8) . ?
N20 C58 1.320(8) . ?
N20 C59 1.341(8) . ?
N21 C59 1.364(8) . ?
N21 C66 1.374(8) . ?
N22 C66 1.329(8) . ?
N22 C67 1.333(8) . ?
C1 C200 1.415(11) . ?
C3 C200 1.413(9) . ?
C3 C4 1.422(9) . ?
C3 C8 1.441(11) . ?
C4 C5 1.408(9) . ?
C4 C9 1.465(11) . ?
C5 C6 1.423(11) . ?
C5 C10 1.428(11) . ?
C7 C200 1.438(11) . ?
C11 C41 1.464(9) . ?
C12 C13 1.459(8) . ?
C13 C14 1.373(8) . ?
C13 C18 1.385(8) . ?
C14 C15 1.404(9) . ?
C15 C16 1.388(9) . ?
C16 C17 1.384(9) . ?
C17 C18 1.389(9) . ?
C18 C19 1.451(8) . ?
C20 C21 1.478(9) . ?
C21 C22 1.383(9) . ?
C21 C26 1.400(8) . ?
C22 C23 1.391(9) . ?
C23 C24 1.383(9) . ?
C24 C25 1.395(9) . ?
C25 C26 1.372(8) . ?
C26 C27 1.475(9) . ?
C28 C29 1.469(8) . ?
C29 C30 1.375(8) . ?
C29 C34 1.393(9) . ?
C30 C31 1.394(9) . ?
C31 C32 1.372(9) . ?
C32 C33 1.387(9) . ?
C33 C34 1.379(8) . ?
C34 C90 1.454(8) . ?
C35 C36 1.454(9) . ?
C36 C37 1.383(9) . ?
C36 C41 1.401(9) . ?
C37 C38 1.393(9) . ?
C38 C39 1.406(9) . ?
C39 C40 1.395(9) . ?
C40 C41 1.369(9) . ?
C42 C73 1.468(9) . ?
C43 C44 1.468(9) . ?
C44 C45 1.381(9) . ?
C44 C49 1.412(9) . ?
C45 C46 1.402(9) . ?
C46 C47 1.382(10) . ?
C47 C48 1.395(9) . ?
C48 C49 1.377(9) . ?
C49 C50 1.469(9) . ?
C51 C52 1.451(9) . ?
C52 C53 1.390(9) . ?
C52 C57 1.402(8) . ?
C53 C54 1.395(9) . ?
C54 C55 1.396(9) . ?
C55 C56 1.395(9) . ?
C56 C57 1.385(8) . ?
C57 C58 1.466(9) . ?
C59 C60 1.470(9) . ?
C60 C61 1.390(9) . ?
C60 C65 1.397(8) . ?
C61 C62 1.399(9) . ?
C62 C63 1.381(9) . ?
C63 C64 1.399(9) . ?
C64 C65 1.376(9) . ?
C65 C66 1.466(9) . ?
C67 C68 1.456(9) . ?
C68 C69 1.377(9) . ?
C68 C73 1.406(9) . ?
C69 C70 1.396(9) . ?
C70 C71 1.401(10) . ?
C71 C72 1.389(10) . ?
C72 C73 1.371(9) . ?
C74 C79 1.364(12) . ?
C74 C75 1.363(11) . ?
C74 Cl2 1.725(8) . ?
C75 C76 1.364(12) . ?
C76 C77 1.366(13) . ?
C77 C78 1.375(13) . ?
C78 C79 1.341(13) . ?
C80 C81 1.357(11) . ?
C80 C85 1.368(11) . ?
C80 Cl1 1.739(8) . ?
C81 C82 1.376(12) . ?
C82 C83 1.380(13) . ?
C83 C84 1.360(12) . ?
C84 C85 1.378(12) . ?
