#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:19:26 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179572 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/37/4503768.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_4503768
loop_
_publ_author_name
'Yang, Yu-ting'
'Luo, Feng'
'Che, Yun-xia'
'Zheng, Ji-min'
_publ_section_title
;
 Employing An Unprecedented Ferromagnetic Molecular Building Block (MBB)
 of [Co2Ln(μ3-OH)(CO2)5(N3)]2(Ln = Tb, Gd, Dy, Eu, Sm) to Construct a
 6-Connected α-Po Net
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3508
_journal_paper_doi               10.1021/cg800431b
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C60 H40 Co4 Gd2 N16 O22'
_chemical_formula_weight         1887.30
_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                107.94(3)
_cell_angle_beta                 107.40(3)
_cell_angle_gamma                101.90(3)
_cell_formula_units_Z            1
_cell_length_a                   10.937(2)
_cell_length_b                   12.017(2)
_cell_length_c                   14.681(3)
_cell_measurement_reflns_used    13811
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.03
_cell_volume                     1654.4(9)
_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, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16243
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    3.045
_exptl_absorpt_correction_T_max  0.7993
_exptl_absorpt_correction_T_min  0.7152
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLock
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.660
_refine_diff_density_min         -1.519
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0399
_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)+(0.0450P)²+6.9560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                6603
_reflns_number_total             7472
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800431b_si_004.cif
_cod_data_source_block           2
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'refu' changed to
'refU' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1654.4(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4503768
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
C1 C 0.6947(6) 0.1766(6) -0.2989(4) 0.0306(13) Uani 1 1 d .
H1 H 0.6830 0.1507 -0.3684 0.037 Uiso 1 1 calc R
C2 C 0.8357(5) 0.2487(5) -0.1277(4) 0.0208(10) Uani 1 1 d .
H2 H 0.9212 0.2691 -0.0769 0.025 Uiso 1 1 calc R
C3 C 0.7925(6) 0.8108(5) 0.1054(4) 0.0240(11) Uani 1 1 d .
C4 C 0.2355(6) 0.4989(6) 0.3466(4) 0.0340(14) Uani 1 1 d .
H4 H 0.2141 0.5054 0.4044 0.041 Uiso 1 1 calc R
C5 C 0.3666(6) 0.5089(8) 0.3565(5) 0.0418(17) Uani 1 1 d .
H5 H 0.4316 0.5215 0.4198 0.050 Uiso 1 1 calc R
C6 C 0.3270(5) 0.4676(5) 0.0834(4) 0.0198(10) Uani 1 1 d .
C7 C 0.7816(6) 0.7743(5) 0.3646(4) 0.0229(11) Uani 1 1 d .
C8 C 1.1051(6) 0.7483(5) 0.5664(4) 0.0217(10) Uani 1 1 d .
C9 C 1.0751(6) 0.7039(5) 0.4513(4) 0.0226(11) Uani 1 1 d .
C10 C 0.7302(5) 0.2607(5) -0.0965(4) 0.0211(10) Uani 1 1 d .
C11 C 0.7537(5) 0.3253(5) 0.0174(4) 0.0223(10) Uani 1 1 d .
C12 C 0.7357(7) 0.7528(6) 0.5196(5) 0.0402(16) Uani 1 1 d .
H12 H 0.6856 0.6694 0.4802 0.048 Uiso 1 1 calc R
C13 C 0.4011(6) 0.5002(7) 0.2727(5) 0.0357(14) Uani 1 1 d .
H13 H 0.4900 0.5090 0.2787 0.043 Uiso 1 1 calc R
C14 C 0.6004(5) 0.2246(6) -0.1716(4) 0.0282(12) Uani 1 1 d .
H14 H 0.5274 0.2305 -0.1526 0.034 Uiso 1 1 calc R
C15 C 0.7871(5) 0.8259(5) 0.4746(4) 0.0222(10) Uani 1 1 d .
C16 C 1.0559(5) 0.6652(5) 0.6045(4) 0.0227(10) Uani 1 1 d .
H16 H 1.0000 0.5858 0.5571 0.027 Uiso 1 1 calc R
C17 C 0.3014(5) 0.4781(5) 0.1795(4) 0.0207(10) Uani 1 1 d .
C18 C 0.1709(5) 0.4679(5) 0.1759(4) 0.0221(10) Uani 1 1 d .
H18 H 0.1030 0.4515 0.1128 0.026 Uiso 1 1 calc R
C19 C 0.5820(6) 0.1793(6) -0.2763(4) 0.0359(14) Uani 1 1 d .
H19 H 0.4964 0.1518 -0.3288 0.043 Uiso 1 1 calc R
C20 C 0.8579(5) 0.9497(5) 0.5362(4) 0.0202(10) Uani 1 1 d .
H20 H 0.8928 0.9991 0.5059 0.024 Uiso 1 1 calc R
C21 C 1.1870(7) 0.8697(6) 0.6373(4) 0.0378(15) Uani 1 1 d .
H21 H 1.2236 0.9284 0.6152 0.045 Uiso 1 1 calc R
C22 C 0.8312(7) 0.9291(6) 0.6788(4) 0.0357(14) Uani 1 1 d .
H22 H 0.8472 0.9639 0.7490 0.043 Uiso 1 1 calc R
C23 C 1.1588(7) 0.8080(6) 0.7722(4) 0.0391(15) Uani 1 1 d .
H23 H 1.1770 0.8292 0.8425 0.047 Uiso 1 1 calc R
C24 C 0.7593(8) 0.8046(6) 0.6241(5) 0.0483(19) Uani 1 1 d .
H24 H 0.7275 0.7567 0.6565 0.058 Uiso 1 1 calc R
C25 C 0.7458(6) 0.8537(5) 0.0187(4) 0.0278(12) Uani 1 1 d .
C26 C 0.8374(7) 0.9195(8) -0.0087(6) 0.0493(19) Uani 1 1 d .
H26 H 0.9294 0.9396 0.0295 0.059 Uiso 1 1 calc R
C27 C 0.5709(7) 0.8614(9) -0.1191(6) 0.054(2) Uani 1 1 d .
H27 H 0.4797 0.8430 -0.1587 0.065 Uiso 1 1 calc R
C28 C 0.6691(8) 0.9265(9) -0.1398(6) 0.058(2) Uani 1 1 d .
H28 H 0.6421 0.9520 -0.1942 0.070 Uiso 1 1 calc R
C29 C 0.6088(7) 0.8232(7) -0.0384(6) 0.0440(17) Uani 1 1 d .
H29 H 0.5438 0.7781 -0.0228 0.053 Uiso 1 1 calc R
C30 C 1.2111(9) 0.8984(6) 0.7412(5) 0.0464(18) Uani 1 1 d .
H30 H 1.2622 0.9783 0.7902 0.056 Uiso 1 1 calc R
Co1 Co 1.01615(7) 0.80174(6) 0.28074(5) 0.01911(15) Uani 1 1 d .
Co2 Co 0.93510(7) 0.46425(7) 0.24755(5) 0.01914(15) Uani 1 1 d .
Gd1 Gd 0.67877(2) 0.55942(2) 0.134776(17) 0.01760(9) Uani 1 1 d .
N1 N 0.7324(5) 0.4480(5) 0.2488(3) 0.0265(10) Uani 1 1 d .
N2 N 0.7123(5) 0.4449(5) 0.3233(4) 0.0299(11) Uani 1 1 d .
N3 N 0.6923(7) 0.4424(7) 0.3958(5) 0.0557(18) Uani 1 1 d .
N4 N 1.0840(5) 0.6922(4) 0.7063(3) 0.0244(9) Uani 1 1 d .
N5 N 0.8210(5) 0.2088(4) -0.2277(3) 0.0239(9) Uani 1 1 d .
N6 N 0.1377(5) 0.4805(5) 0.2585(3) 0.0245(9) Uani 1 1 d .
N7 N 0.8791(5) 1.0028(4) 0.6362(3) 0.0221(9) Uani 1 1 d .
N8 N 0.8012(7) 0.9558(9) -0.0869(6) 0.072(2) Uani 1 1 d .
O1 O 0.9161(3) 0.6094(3) 0.1995(2) 0.0178(7) Uani 1 1 d .
O2 O 0.7015(4) 0.7489(4) 0.1239(3) 0.0263(8) Uani 1 1 d .
O3 O 0.9174(4) 0.8374(4) 0.1520(3) 0.0246(8) Uani 1 1 d .
O4 O 0.8768(4) 0.8314(4) 0.3494(3) 0.0334(10) Uani 1 1 d .
O5 O 0.6849(4) 0.6779(4) 0.2990(3) 0.0315(9) Uani 1 1 d .
O6 O 1.1196(4) 0.7805(4) 0.4176(3) 0.0295(9) Uani 1 1 d .
O7 O 1.0078(4) 0.5916(4) 0.3998(3) 0.0292(9) Uani 1 1 d .
O8 O 0.4469(4) 0.4878(4) 0.0858(3) 0.0245(8) Uani 1 1 d .
O9 O 0.6573(4) 0.3572(4) 0.0335(3) 0.0251(8) Uani 1 1 d .
O10 O 0.8667(4) 0.3457(4) 0.0852(3) 0.0239(8) Uani 1 1 d .
O11 O 0.2281(4) 0.4376(4) 0.0010(3) 0.0267(8) 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
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'
O O 0.0106 0.0060 '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'
Co Co 0.3494 0.9721 '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
N5 C1 C19 124.8(5) . .
N5 C2 C10 123.2(5) . .
O3 C3 O2 125.3(5) . .
O3 C3 C25 117.7(5) . .
O2 C3 C25 117.0(5) . .
N6 C4 C5 123.1(5) . .
C4 C5 C13 119.7(5) . .
O11 C6 O8 121.1(4) . .
O11 C6 C17 118.4(4) . .
O8 C6 C17 120.5(4) . .
O4 C7 O5 126.4(5) . .
O4 C7 C15 115.5(5) . .
O5 C7 C15 118.0(5) . .
C16 C8 C21 118.4(5) . .
C16 C8 C9 118.9(5) . .
C21 C8 C9 122.7(5) . .
O7 C9 O6 127.0(4) . .
O7 C9 C8 114.8(5) . .
O6 C9 C8 118.2(5) . .
C2 C10 C14 119.1(5) . .
C2 C10 C11 122.0(4) . .
C14 C10 C11 118.5(5) . .
O10 C11 O9 126.2(5) . .
O10 C11 C10 118.1(5) . .
O9 C11 C10 115.6(4) . .
C15 C12 C24 119.3(6) . .
C5 C13 C17 118.7(5) . .
C10 C14 C19 118.6(5) . .
C12 C15 C20 117.9(5) . .
C12 C15 C7 123.1(5) . .
C20 C15 C7 118.7(5) . .
N4 C16 C8 124.0(5) . .
C13 C17 C18 117.9(5) . .
C13 C17 C6 123.4(5) . .
C18 C17 C6 118.6(4) . .
N6 C18 C17 123.6(4) . .
C1 C19 C14 117.7(5) . .
N7 C20 C15 124.0(5) . .
C30 C21 C8 117.4(6) . .
N7 C22 C24 123.5(5) . .
N4 C23 C30 123.2(5) . .
C22 C24 C12 118.3(6) . .
C26 C25 C29 118.2(6) . .
C26 C25 C3 121.3(5) . .
C29 C25 C3 120.4(5) . .
N8 C26 C25 123.6(6) . .
C28 C27 C29 119.0(6) . .
N8 C28 C27 123.8(6) . .
C27 C29 C25 118.3(6) . .
C21 C30 C23 120.0(6) . .
O4 Co1 O3 94.60(16) . .
O4 Co1 O1 94.83(15) . .
O3 Co1 O1 92.11(15) . .
O4 Co1 O6 83.80(17) . .
O3 Co1 O6 175.55(16) . .
O1 Co1 O6 92.16(15) . .
O4 Co1 N7 85.88(17) . 2_776
O3 Co1 N7 88.30(16) . 2_776
O1 Co1 N7 179.15(15) . 2_776
O6 Co1 N7 87.44(16) . 2_776
O4 Co1 N5 172.59(17) . 2_765
O3 Co1 N5 88.84(16) . 2_765
O1 Co1 N5 91.60(16) . 2_765
O6 Co1 N5 92.29(17) . 2_765
N7 Co1 N5 87.66(18) 2_776 2_765
O7 Co2 O1 88.10(14) . .
O7 Co2 N6 90.54(18) . 1_655
O1 Co2 N6 97.52(16) . 1_655
O7 Co2 O10 174.61(16) . .
O1 Co2 O10 87.13(14) . .
N6 Co2 O10 87.59(16) 1_655 .
O7 Co2 N4 92.56(16) . 2_766
O1 Co2 N4 169.50(16) . 2_766
N6 Co2 N4 92.95(18) 1_655 2_766
O10 Co2 N4 92.58(16) . 2_766
O7 Co2 N1 86.04(18) . .
O1 Co2 N1 85.30(16) . .
N6 Co2 N1 175.50(16) 1_655 .
O10 Co2 N1 96.07(16) . .
N4 Co2 N1 84.29(18) 2_766 .
O7 Co2 Gd1 99.96(12) . .
O1 Co2 Gd1 42.84(9) . .
N6 Co2 Gd1 137.74(12) 1_655 .
O10 Co2 Gd1 78.16(10) . .
N4 Co2 Gd1 126.89(13) 2_766 .
N1 Co2 Gd1 46.05(12) . .
O2 Gd1 O8 99.18(14) . .
O2 Gd1 O9 139.46(13) . .
O8 Gd1 O9 86.47(14) . .
O2 Gd1 O1 89.70(13) . .
O8 Gd1 O1 170.23(13) . .
O9 Gd1 O1 89.43(13) . .
O2 Gd1 O5 79.69(14) . .
O8 Gd1 O5 85.53(14) . .
O9 Gd1 O5 140.83(14) . .
O1 Gd1 O5 92.11(14) . .
O2 Gd1 N1 146.40(15) . .
O8 Gd1 N1 95.98(15) . .
O9 Gd1 N1 71.05(15) . .
O1 Gd1 N1 74.29(14) . .
O5 Gd1 N1 71.77(15) . .
O2 Gd1 O11 72.08(14) . 2_665
O8 Gd1 O11 118.98(12) . 2_665
O9 Gd1 O11 70.22(14) . 2_665
O1 Gd1 O11 67.59(12) . 2_665
O5 Gd1 O11 144.79(14) . 2_665
N1 Gd1 O11 124.80(14) . 2_665
O2 Gd1 O8 72.95(13) . 2_665
O8 Gd1 O8 72.55(13) . 2_665
O9 Gd1 O8 70.65(12) . 2_665
O1 Gd1 O8 114.35(11) . 2_665
O5 Gd1 O8 141.19(13) . 2_665
N1 Gd1 O8 140.53(14) . 2_665
O11 Gd1 O8 46.76(11) 2_665 2_665
O2 Gd1 Co2 126.27(10) . .
O8 Gd1 Co2 133.10(10) . .
O9 Gd1 Co2 67.29(10) . .
O1 Gd1 Co2 37.36(9) . .
O5 Gd1 Co2 91.32(11) . .
N1 Gd1 Co2 39.87(11) . .
O11 Gd1 Co2 88.81(9) 2_665 .
O8 Gd1 Co2 127.06(7) 2_665 .
N2 N1 Co2 119.5(4) . .
N2 N1 Gd1 135.5(4) . .
Co2 N1 Gd1 94.07(17) . .
N3 N2 N1 179.6(7) . .
C23 N4 C16 117.0(5) . .
C23 N4 Co2 123.3(4) . 2_766
C16 N4 Co2 116.3(4) . 2_766
C2 N5 C1 116.4(5) . .
C2 N5 Co1 125.0(4) . 2_765
C1 N5 Co1 118.6(4) . 2_765
C4 N6 C18 117.0(5) . .
C4 N6 Co2 121.4(4) . 1_455
C18 N6 Co2 121.6(3) . 1_455
C20 N7 C22 116.9(5) . .
C20 N7 Co1 119.4(4) . 2_776
C22 N7 Co1 123.7(4) . 2_776
C28 N8 C26 117.0(6) . .
Co2 O1 Co1 129.85(16) . .
Co2 O1 Gd1 99.80(14) . .
Co1 O1 Gd1 111.98(15) . .
C3 O2 Gd1 127.6(4) . .
C3 O3 Co1 127.5(3) . .
C7 O4 Co1 141.3(4) . .
C7 O5 Gd1 123.7(3) . .
C9 O6 Co1 127.2(3) . .
C9 O7 Co2 138.1(3) . .
C6 O8 Gd1 164.8(3) . .
C6 O8 Gd1 85.3(3) . 2_665
Gd1 O8 Gd1 107.45(13) . 2_665
C11 O9 Gd1 124.0(3) . .
C11 O10 Co2 124.2(3) . .
C6 O11 Gd1 106.7(3) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N5 1.348(7) .
C1 C19 1.372(8) .
C2 N5 1.344(6) .
C2 C10 1.380(7) .
C3 O3 1.250(7) .
C3 O2 1.265(7) .
C3 C25 1.507(7) .
C4 N6 1.329(7) .
C4 C5 1.373(9) .
C5 C13 1.372(8) .
C6 O11 1.245(6) .
C6 O8 1.271(6) .
C6 C17 1.492(6) .
C7 O4 1.243(7) .
C7 O5 1.260(7) .
C7 C15 1.519(7) .
C8 C16 1.379(8) .
C8 C21 1.408(8) .
C8 C9 1.513(6) .
C9 O7 1.251(7) .
C9 O6 1.253(7) .
C10 C14 1.391(7) .
C10 C11 1.526(7) .
C11 O10 1.252(6) .
C11 O9 1.254(6) .
C12 C15 1.379(8) .
C12 C24 1.383(8) .
C13 C17 1.377(7) .
C14 C19 1.397(8) .
C15 C20 1.382(7) .
C16 N4 1.350(6) .
C17 C18 1.391(7) .
C18 N6 1.340(6) .
C20 N7 1.332(6) .
C21 C30 1.384(8) .
C22 N7 1.340(7) .
C22 C24 1.378(9) .
C23 N4 1.330(8) .
C23 C30 1.385(9) .
C25 C26 1.379(9) .
C25 C29 1.385(8) .
C26 N8 1.331(9) .
C27 C28 1.361(11) .
C27 C29 1.381(9) .
C28 N8 1.329(10) .
Co1 O4 2.094(4) .
Co1 O3 2.095(4) .
Co1 O1 2.107(4) .
Co1 O6 2.111(4) .
Co1 N7 2.147(5) 2_776
Co1 N5 2.158(4) 2_765
Co2 O7 2.073(4) .
Co2 O1 2.099(4) .
Co2 N6 2.137(4) 1_655
Co2 O10 2.162(4) .
Co2 N4 2.178(5) 2_766
Co2 N1 2.191(5) .
Co2 Gd1 3.4089(12) .
Gd1 O2 2.299(4) .
Gd1 O8 2.305(4) .
Gd1 O9 2.345(4) .
Gd1 O1 2.352(3) .
Gd1 O5 2.365(4) .
Gd1 N1 2.461(5) .
Gd1 O11 2.501(4) 2_665
Gd1 O8 2.930(4) 2_665
N1 N2 1.188(6) .
N2 N3 1.156(7) .
N4 Co2 2.178(5) 2_766
N5 Co1 2.158(4) 2_765
N6 Co2 2.137(4) 1_455
N7 Co1 2.147(5) 2_776
O8 Gd1 2.930(4) 2_665
O11 Gd1 2.501(4) 2_665
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N6 C4 C5 C13 0.2(12) . .
C16 C8 C9 O7 -1.1(7) . .
C21 C8 C9 O7 175.7(6) . .
C16 C8 C9 O6 179.5(5) . .
C21 C8 C9 O6 -3.7(8) . .
N5 C2 C10 C14 3.2(8) . .
N5 C2 C10 C11 -170.0(5) . .
C2 C10 C11 O10 -14.2(8) . .
C14 C10 C11 O10 172.5(5) . .
C2 C10 C11 O9 163.2(5) . .
C14 C10 C11 O9 -10.1(8) . .
C4 C5 C13 C17 -1.7(11) . .
C2 C10 C14 C19 -1.1(9) . .
C11 C10 C14 C19 172.3(6) . .
C24 C12 C15 C20 -1.6(10) . .
C24 C12 C15 C7 172.2(7) . .
O4 C7 C15 C12 -148.9(6) . .
O5 C7 C15 C12 29.5(8) . .
O4 C7 C15 C20 24.9(7) . .
O5 C7 C15 C20 -156.8(5) . .
C21 C8 C16 N4 -1.6(8) . .
C9 C8 C16 N4 175.4(5) . .
C5 C13 C17 C18 1.1(10) . .
C5 C13 C17 C6 179.6(6) . .
O11 C6 C17 C13 174.2(6) . .
O8 C6 C17 C13 -5.1(9) . .
O11 C6 C17 C18 -7.3(8) . .
O8 C6 C17 C18 173.4(5) . .
C13 C17 C18 N6 1.1(9) . .
C6 C17 C18 N6 -177.4(5) . .
N5 C1 C19 C14 3.4(11) . .
C10 C14 C19 C1 -2.0(10) . .
C12 C15 C20 N7 -0.2(8) . .
C7 C15 C20 N7 -174.2(5) . .
C16 C8 C21 C30 -1.0(9) . .
C9 C8 C21 C30 -177.8(6) . .
N7 C22 C24 C12 0.2(12) . .
C15 C12 C24 C22 1.6(12) . .
O3 C3 C25 C26 0.3(9) . .
O2 C3 C25 C26 -178.6(6) . .
O3 C3 C25 C29 177.6(6) . .
O2 C3 C25 C29 -1.4(8) . .
C29 C25 C26 N8 0.3(13) . .
C3 C25 C26 N8 177.6(8) . .
C29 C27 C28 N8 0.3(15) . .
C28 C27 C29 C25 0.4(13) . .
C26 C25 C29 C27 -0.7(11) . .
C3 C25 C29 C27 -178.1(7) . .
C8 C21 C30 C23 2.0(11) . .
N4 C23 C30 C21 -0.5(12) . .
O7 Co2 Gd1 O2 62.60(17) . .
O1 Co2 Gd1 O2 -13.58(17) . .
N6 Co2 Gd1 O2 -39.4(2) 1_655 .
O10 Co2 Gd1 O2 -112.25(16) . .
N4 Co2 Gd1 O2 163.47(18) 2_766 .
N1 Co2 Gd1 O2 137.1(2) . .
O7 Co2 Gd1 O8 -100.67(17) . .
O1 Co2 Gd1 O8 -176.85(17) . .
N6 Co2 Gd1 O8 157.4(2) 1_655 .
O10 Co2 Gd1 O8 84.48(16) . .
N4 Co2 Gd1 O8 0.20(19) 2_766 .
N1 Co2 Gd1 O8 -26.1(2) . .
O7 Co2 Gd1 O9 -161.77(16) . .
O1 Co2 Gd1 O9 122.04(16) . .
N6 Co2 Gd1 O9 96.2(2) 1_655 .
O10 Co2 Gd1 O9 23.37(15) . .
N4 Co2 Gd1 O9 -60.90(18) 2_766 .
N1 Co2 Gd1 O9 -87.2(2) . .
O7 Co2 Gd1 O1 76.18(17) . .
N6 Co2 Gd1 O1 -25.8(2) 1_655 .
O10 Co2 Gd1 O1 -98.67(17) . .
N4 Co2 Gd1 O1 177.05(19) 2_766 .
N1 Co2 Gd1 O1 150.7(2) . .
O7 Co2 Gd1 O5 -15.56(16) . .
O1 Co2 Gd1 O5 -91.75(17) . .
N6 Co2 Gd1 O5 -117.5(2) 1_655 .
O10 Co2 Gd1 O5 169.58(15) . .
N4 Co2 Gd1 O5 85.31(18) 2_766 .
N1 Co2 Gd1 O5 59.0(2) . .
O7 Co2 Gd1 N1 -74.5(2) . .
O1 Co2 Gd1 N1 -150.7(2) . .
N6 Co2 Gd1 N1 -176.5(3) 1_655 .
O10 Co2 Gd1 N1 110.6(2) . .
N4 Co2 Gd1 N1 26.3(2) 2_766 .
O7 Co2 Gd1 O11 129.22(15) . 2_665
O1 Co2 Gd1 O11 53.04(16) . 2_665
N6 Co2 Gd1 O11 27.2(2) 1_655 2_665
O10 Co2 Gd1 O11 -45.64(14) . 2_665
N4 Co2 Gd1 O11 -129.91(17) 2_766 2_665
N1 Co2 Gd1 O11 -156.2(2) . 2_665
O7 Co2 Gd1 O8 158.25(15) . 2_665
O1 Co2 Gd1 O8 82.07(16) . 2_665
N6 Co2 Gd1 O8 56.3(2) 1_655 2_665
O10 Co2 Gd1 O8 -16.60(15) . 2_665
N4 Co2 Gd1 O8 -100.88(18) 2_766 2_665
N1 Co2 Gd1 O8 -127.2(2) . 2_665
O7 Co2 N1 N2 -41.5(5) . .
O1 Co2 N1 N2 -130.0(5) . .
N6 Co2 N1 N2 -1(3) 1_655 .
O10 Co2 N1 N2 143.4(5) . .
N4 Co2 N1 N2 51.4(5) 2_766 .
Gd1 Co2 N1 N2 -149.5(6) . .
O7 Co2 N1 Gd1 107.91(17) . .
O1 Co2 N1 Gd1 19.49(15) . .
N6 Co2 N1 Gd1 149(2) 1_655 .
O10 Co2 N1 Gd1 -67.11(17) . .
N4 Co2 N1 Gd1 -159.11(18) 2_766 .
O2 Gd1 N1 N2 58.6(7) . .
O8 Gd1 N1 N2 -58.0(6) . .
O9 Gd1 N1 N2 -142.2(6) . .
O1 Gd1 N1 N2 122.9(6) . .
O5 Gd1 N1 N2 25.3(6) . .
O11 Gd1 N1 N2 170.2(6) 2_665 .
O8 Gd1 N1 N2 -127.7(6) 2_665 .
Co2 Gd1 N1 N2 140.9(7) . .
O2 Gd1 N1 Co2 -82.3(3) . .
O8 Gd1 N1 Co2 161.13(16) . .
O9 Gd1 N1 Co2 76.96(17) . .
O1 Gd1 N1 Co2 -17.96(14) . .
O5 Gd1 N1 Co2 -115.6(2) . .
O11 Gd1 N1 Co2 29.4(2) 2_665 .
O8 Gd1 N1 Co2 91.4(2) 2_665 .
Co2 N1 N2 N3 137(100) . .
Gd1 N1 N2 N3 3(100) . .
C30 C23 N4 C16 -2.0(10) . .
C30 C23 N4 Co2 156.1(6) . 2_766
C8 C16 N4 C23 3.1(8) . .
C8 C16 N4 Co2 -156.6(4) . 2_766
C10 C2 N5 C1 -1.9(8) . .
C10 C2 N5 Co1 176.2(4) . 2_765
C19 C1 N5 C2 -1.5(9) . .
C19 C1 N5 Co1 -179.7(5) . 2_765
C5 C4 N6 C18 1.9(10) . .
C5 C4 N6 Co2 179.5(6) . 1_455
C17 C18 N6 C4 -2.6(9) . .
C17 C18 N6 Co2 179.8(4) . 1_455
C15 C20 N7 C22 1.8(8) . .
C15 C20 N7 Co1 -177.4(4) . 2_776
C24 C22 N7 C20 -1.8(10) . .
C24 C22 N7 Co1 177.3(6) . 2_776
C27 C28 N8 C26 -0.8(15) . .
C25 C26 N8 C28 0.4(14) . .
O7 Co2 O1 Co1 22.9(2) . .
N6 Co2 O1 Co1 -67.4(2) 1_655 .
O10 Co2 O1 Co1 -154.6(2) . .
N4 Co2 O1 Co1 116.7(8) 2_766 .
N1 Co2 O1 Co1 109.0(2) . .
Gd1 Co2 O1 Co1 129.7(3) . .
O7 Co2 O1 Gd1 -106.87(16) . .
N6 Co2 O1 Gd1 162.83(15) 1_655 .
O10 Co2 O1 Gd1 75.64(14) . .
N4 Co2 O1 Gd1 -13.0(8) 2_766 .
N1 Co2 O1 Gd1 -20.69(15) . .
O4 Co1 O1 Co2 -87.1(2) . .
O3 Co1 O1 Co2 178.1(2) . .
O6 Co1 O1 Co2 -3.2(2) . .
N7 Co1 O1 Co2 59(10) 2_776 .
N5 Co1 O1 Co2 89.2(2) 2_765 .
O4 Co1 O1 Gd1 38.08(18) . .
O3 Co1 O1 Gd1 -56.72(16) . .
O6 Co1 O1 Gd1 122.03(17) . .
N7 Co1 O1 Gd1 -176(100) 2_776 .
N5 Co1 O1 Gd1 -145.61(17) 2_765 .
O2 Gd1 O1 Co2 169.09(14) . .
O8 Gd1 O1 Co2 13.7(7) . .
O9 Gd1 O1 Co2 -51.44(14) . .
O5 Gd1 O1 Co2 89.41(15) . .
N1 Gd1 O1 Co2 19.01(14) . .
O11 Gd1 O1 Co2 -120.22(16) 2_665 .
O8 Gd1 O1 Co2 -119.83(13) 2_665 .
O2 Gd1 O1 Co1 28.64(16) . .
O8 Gd1 O1 Co1 -126.8(7) . .
O9 Gd1 O1 Co1 168.11(16) . .
O5 Gd1 O1 Co1 -51.04(17) . .
N1 Gd1 O1 Co1 -121.44(18) . .
O11 Gd1 O1 Co1 99.33(18) 2_665 .
O8 Gd1 O1 Co1 99.72(15) 2_665 .
Co2 Gd1 O1 Co1 -140.4(2) . .
O3 C3 O2 Gd1 -51.3(7) . .
C25 C3 O2 Gd1 127.6(4) . .
O8 Gd1 O2 C3 -152.3(4) . .
O9 Gd1 O2 C3 -56.9(5) . .
O1 Gd1 O2 C3 31.8(4) . .
O5 Gd1 O2 C3 124.0(4) . .
N1 Gd1 O2 C3 92.0(5) . .
O11 Gd1 O2 C3 -34.7(4) 2_665 .
O8 Gd1 O2 C3 -83.8(4) 2_665 .
Co2 Gd1 O2 C3 40.0(5) . .
O2 C3 O3 Co1 -5.1(8) . .
C25 C3 O3 Co1 176.0(4) . .
O4 Co1 O3 C3 -35.8(5) . .
O1 Co1 O3 C3 59.2(4) . .
O6 Co1 O3 C3 -105(2) . .
N7 Co1 O3 C3 -121.5(5) 2_776 .
N5 Co1 O3 C3 150.8(5) 2_765 .
O5 C7 O4 Co1 -45.1(10) . .
C15 C7 O4 Co1 133.1(5) . .
O3 Co1 O4 C7 105.6(6) . .
O1 Co1 O4 C7 13.1(6) . .
O6 Co1 O4 C7 -78.6(6) . .
N7 Co1 O4 C7 -166.4(6) 2_776 .
N5 Co1 O4 C7 -137.0(13) 2_765 .
O4 C7 O5 Gd1 10.8(8) . .
C15 C7 O5 Gd1 -167.3(3) . .
O2 Gd1 O5 C7 -57.8(4) . .
O8 Gd1 O5 C7 -157.9(5) . .
O9 Gd1 O5 C7 123.2(4) . .
O1 Gd1 O5 C7 31.6(4) . .
N1 Gd1 O5 C7 104.3(5) . .
O11 Gd1 O5 C7 -20.9(6) 2_665 .
O8 Gd1 O5 C7 -103.2(4) 2_665 .
Co2 Gd1 O5 C7 68.9(4) . .
O7 C9 O6 Co1 43.5(8) . .
C8 C9 O6 Co1 -137.2(4) . .
O4 Co1 O6 C9 58.3(5) . .
O3 Co1 O6 C9 127.4(19) . .
O1 Co1 O6 C9 -36.3(5) . .
N7 Co1 O6 C9 144.5(5) 2_776 .
N5 Co1 O6 C9 -128.0(5) 2_765 .
O6 C9 O7 Co2 2.3(10) . .
C8 C9 O7 Co2 -177.0(4) . .
O1 Co2 O7 C9 -32.0(6) . .
N6 Co2 O7 C9 65.5(6) 1_655 .
O10 Co2 O7 C9 -4(2) . .
N4 Co2 O7 C9 158.5(6) 2_766 .
N1 Co2 O7 C9 -117.4(6) . .
Gd1 Co2 O7 C9 -73.3(6) . .
O11 C6 O8 Gd1 150.5(11) . .
C17 C6 O8 Gd1 -30.2(17) . .
O11 C6 O8 Gd1 2.4(5) . 2_665
C17 C6 O8 Gd1 -178.3(5) . 2_665
O2 Gd1 O8 C6 -77.8(14) . .
O9 Gd1 O8 C6 142.6(14) . .
O1 Gd1 O8 C6 77.3(16) . .
O5 Gd1 O8 C6 1.0(14) . .
N1 Gd1 O8 C6 72.1(14) . .
O11 Gd1 O8 C6 -152.3(14) 2_665 .
O8 Gd1 O8 C6 -146.5(15) 2_665 .
Co2 Gd1 O8 C6 88.6(14) . .
O2 Gd1 O8 Gd1 68.77(15) . 2_665
O9 Gd1 O8 Gd1 -70.81(15) . 2_665
O1 Gd1 O8 Gd1 -136.2(6) . 2_665
O5 Gd1 O8 Gd1 147.56(16) . 2_665
N1 Gd1 O8 Gd1 -141.32(15) . 2_665
O11 Gd1 O8 Gd1 -5.8(2) 2_665 2_665
O8 Gd1 O8 Gd1 0.0 2_665 2_665
Co2 Gd1 O8 Gd1 -124.83(10) . 2_665
O10 C11 O9 Gd1 51.4(7) . .
C10 C11 O9 Gd1 -125.8(4) . .
O2 Gd1 O9 C11 75.4(4) . .
O8 Gd1 O9 C11 175.4(4) . .
O1 Gd1 O9 C11 -13.4(4) . .
O5 Gd1 O9 C11 -106.1(4) . .
N1 Gd1 O9 C11 -87.0(4) . .
O11 Gd1 O9 C11 52.9(4) 2_665 .
O8 Gd1 O9 C11 102.7(4) 2_665 .
Co2 Gd1 O9 C11 -44.4(4) . .
O9 C11 O10 Co2 -8.8(8) . .
C10 C11 O10 Co2 168.3(3) . .
O7 Co2 O10 C11 -88.9(17) . .
O1 Co2 O10 C11 -61.1(4) . .
N6 Co2 O10 C11 -158.7(4) 1_655 .
N4 Co2 O10 C11 108.4(4) 2_766 .
N1 Co2 O10 C11 23.9(4) . .
Gd1 Co2 O10 C11 -18.8(4) . .
O8 C6 O11 Gd1 -2.9(6) . 2_665
C17 C6 O11 Gd1 177.8(4) . 2_665
