#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:58:16 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179606 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/70/4507028.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_4507028
loop_
_publ_author_name
'Cai, Song-Liang'
'Zheng, Sheng-Run'
'Wen, Zhen-Zhen'
'Fan, Jun'
'Zhang, Wei-Guang'
_publ_section_title
;
 A Series of New Three-Dimensional d--f Heterometallic Coordination
 Polymers with Rare 10-ConnectedbctNet Topology Based on Planar
 Hexanuclear Heterometallic Second Building Units
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5737
_journal_paper_doi               10.1021/cg301256g
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C22 H12 Co Gd N5 O8, 3(H2 O)'
_chemical_formula_sum            'C22 H18 Co Gd N5 O11'
_chemical_formula_weight         744.59
_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                 120.299(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6962(15)
_cell_length_b                   12.9763(18)
_cell_length_c                   20.7848(19)
_cell_measurement_reflns_used    5371
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.23
_cell_volume                     2490.8(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13290
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    3.377
_exptl_absorpt_correction_T_max  0.5237
_exptl_absorpt_correction_T_min  0.4515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4833
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0305
_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)+(0.0291P)²+2.4927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                4035
_reflns_number_total             4833
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301256g_si_002.cif
_cod_data_source_block           Gd-Co
_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 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2490.8(5)
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               4507028
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
Gd1 Gd 0.07210(2) 0.641968(16) 1.007980(11) 0.01564(8) Uani 1 1 d .
Co1 Co 0.03149(6) 0.65209(5) 0.77162(3) 0.01870(14) Uani 1 1 d .
O1 O 0.0208(3) 0.6113(2) 0.87254(15) 0.0169(7) Uani 1 1 d .
O2 O -0.0463(3) 0.4882(2) 0.92079(15) 0.0189(7) Uani 1 1 d .
O3 O -0.0252(4) 0.2662(3) 0.91290(18) 0.0376(9) Uani 1 1 d .
O4 O -0.0431(4) 0.1653(2) 0.82343(18) 0.0315(8) Uani 1 1 d .
O7 O 0.2875(4) 0.7301(3) 1.02113(19) 0.0405(10) Uani 1 1 d .
O8 O 0.3050(4) 0.6758(4) 1.1256(2) 0.0520(12) Uani 1 1 d .
O5 O -0.1913(3) 0.6476(3) 0.9473(2) 0.0321(8) Uani 1 1 d .
O6 O 0.2393(3) 0.5078(3) 1.02333(19) 0.0341(9) Uani 1 1 d .
N1 N 0.0049(4) 0.4900(3) 0.76313(19) 0.0186(8) Uani 1 1 d .
N2 N -0.0291(4) 0.3186(3) 0.7433(2) 0.0236(9) Uani 1 1 d .
N3 N 0.0053(5) 0.3191(3) 0.5536(2) 0.0293(10) Uani 1 1 d .
N5 N 0.7965(4) 0.8275(3) 1.2138(2) 0.0298(10) Uani 1 1 d .
N4 N -0.7328(4) 0.6427(3) 0.8407(2) 0.0291(10) Uani 1 1 d .
C1 C -0.0169(4) 0.5178(3) 0.8721(2) 0.0155(9) Uani 1 1 d .
C2 C -0.0199(5) 0.4486(3) 0.8161(2) 0.0179(9) Uani 1 1 d .
C3 C -0.0377(5) 0.3425(3) 0.8051(2) 0.0225(10) Uani 1 1 d .
C4 C -0.0397(5) 0.2534(4) 0.8501(3) 0.0264(11) Uani 1 1 d .
C5 C 0.0002(5) 0.4092(3) 0.7211(2) 0.0211(10) Uani 1 1 d .
C6 C 0.0357(5) 0.4099(4) 0.6613(2) 0.0239(10) Uani 1 1 d .
C7 C 0.1471(6) 0.4675(4) 0.6634(3) 0.0352(13) Uani 1 1 d .
H7 H 0.1977 0.5151 0.7013 0.042 Uiso 1 1 calc R
C8 C 0.1816(7) 0.4530(4) 0.6081(3) 0.0483(16) Uani 1 1 d .
H8 H 0.2516 0.4938 0.6066 0.058 Uiso 1 1 calc R
C9 C 0.1111(7) 0.3776(4) 0.5557(3) 0.0448(15) Uani 1 1 d .
H9 H 0.1376 0.3665 0.5200 0.054 Uiso 1 1 calc R
C10 C -0.0319(5) 0.3387(4) 0.6045(2) 0.0268(11) Uani 1 1 d .
H10 H -0.1091 0.3019 0.6017 0.032 Uiso 1 1 calc R
C17 C 0.3580(6) 0.7196(4) 1.0902(3) 0.0378(13) Uani 1 1 d .
C18 C 0.5106(6) 0.7591(4) 1.1332(3) 0.0358(13) Uani 1 1 d .
C19 C 0.5852(6) 0.7601(5) 1.2097(3) 0.0422(14) Uani 1 1 d .
H19 H 0.5406 0.7373 1.2356 0.051 Uiso 1 1 calc R
C22 C 0.5794(6) 0.7946(5) 1.0972(3) 0.0527(17) Uani 1 1 d .
H22 H 0.5317 0.7964 1.0454 0.063 Uiso 1 1 calc R
C20 C 0.7255(5) 0.7945(4) 1.2479(3) 0.0389(14) Uani 1 1 d .
H20 H 0.7737 0.7951 1.2997 0.047 Uiso 1 1 calc R
C21 C 0.7227(6) 0.8282(5) 1.1397(3) 0.0508(17) Uani 1 1 d .
H21 H 0.7688 0.8523 1.1148 0.061 Uiso 1 1 calc R
C11 C -0.2746(5) 0.5805(4) 0.9485(2) 0.0241(10) Uani 1 1 d .
C12 C -0.4344(5) 0.6059(4) 0.9118(3) 0.0251(11) Uani 1 1 d .
C16 C -0.5278(5) 0.5347(4) 0.9130(3) 0.0363(13) Uani 1 1 d .
H16 H -0.4930 0.4717 0.9368 0.044 Uiso 1 1 calc R
C13 C -0.4935(6) 0.6975(4) 0.8752(3) 0.0400(14) Uani 1 1 d .
H13 H -0.4341 0.7491 0.8742 0.048 Uiso 1 1 calc R
C15 C -0.6741(5) 0.5568(4) 0.8786(3) 0.0393(14) Uani 1 1 d .
H15 H -0.7347 0.5088 0.8824 0.047 Uiso 1 1 calc R
C14 C -0.6417(5) 0.7121(4) 0.8400(3) 0.0398(14) Uani 1 1 d .
H14 H -0.6797 0.7736 0.8146 0.048 Uiso 1 1 calc R
O1W O 0.4106(10) 0.9550(8) 0.7539(5) 0.211(4) Uani 1 1 d U
H1WA H 0.5106 0.9611 0.7691 0.253 Uiso 1 1 d R
H1WB H 0.3858 0.9062 0.7121 0.253 Uiso 1 1 d R
O2W O 0.312(3) 0.956(2) 0.9788(14) 0.580(16) Uani 1 1 d U
H2WA H 0.2947 0.8968 0.9902 0.696 Uiso 1 1 d R
H2WB H 0.2894 0.9541 0.9333 0.696 Uiso 1 1 d R
O3W O 0.460(3) 0.9437(19) 0.8980(14) 0.547(15) Uani 1 1 d U
H3WA H 0.4425 0.9668 0.8560 0.656 Uiso 1 1 d R
H3WB H 0.5432 0.9649 0.9307 0.656 Uiso 1 1 d 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'
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'
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'
H H 0.0000 0.0000 '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
O3 Gd1 O2 77.48(11) 3_567 3_567
O3 Gd1 O6 134.68(12) 3_567 .
O2 Gd1 O6 73.23(11) 3_567 .
O3 Gd1 O5 74.96(13) 3_567 .
O2 Gd1 O5 82.84(11) 3_567 .
O6 Gd1 O5 132.83(11) . .
O3 Gd1 O7 102.20(14) 3_567 .
O2 Gd1 O7 131.62(11) 3_567 .
O6 Gd1 O7 74.26(12) . .
O5 Gd1 O7 144.71(12) . .
O3 Gd1 O8 71.07(14) 3_567 .
O2 Gd1 O8 83.44(12) 3_567 .
O6 Gd1 O8 71.87(14) . .
O5 Gd1 O8 145.35(13) . .
O7 Gd1 O8 52.68(12) . .
O3 Gd1 N3 75.99(12) 3_567 2_556
O2 Gd1 N3 148.15(11) 3_567 2_556
O6 Gd1 N3 138.62(12) . 2_556
O5 Gd1 N3 73.52(12) . 2_556
O7 Gd1 N3 71.74(13) . 2_556
O8 Gd1 N3 104.08(14) . 2_556
O3 Gd1 O2 134.99(11) 3_567 .
O2 Gd1 O2 73.30(10) 3_567 .
O6 Gd1 O2 66.30(11) . .
O5 Gd1 O2 68.12(10) . .
O7 Gd1 O2 122.80(11) . .
O8 Gd1 O2 136.34(13) . .
N3 Gd1 O2 115.26(12) 2_556 .
O3 Gd1 O1 148.53(11) 3_567 .
O2 Gd1 O1 122.78(9) 3_567 .
O6 Gd1 O1 76.70(11) . .
O5 Gd1 O1 83.56(11) . .
O7 Gd1 O1 82.30(11) . .
O8 Gd1 O1 130.21(11) . .
N3 Gd1 O1 76.03(11) 2_556 .
O2 Gd1 O1 50.11(9) . .
O3 Gd1 Gd1 109.25(9) 3_567 3_567
O2 Gd1 Gd1 38.45(7) 3_567 3_567
O6 Gd1 Gd1 64.34(8) . 3_567
O5 Gd1 Gd1 71.56(8) . 3_567
O7 Gd1 Gd1 138.42(9) . 3_567
O8 Gd1 Gd1 113.67(10) . 3_567
N3 Gd1 Gd1 141.61(10) 2_556 3_567
O2 Gd1 Gd1 34.85(6) . 3_567
O1 Gd1 Gd1 84.64(6) . 3_567
O4 Co1 N1 94.23(13) 2_556 .
O4 Co1 N2 77.41(13) 2_556 2_556
N1 Co1 N2 168.67(14) . 2_556
O4 Co1 N5 94.10(15) 2_556 4_475
N1 Co1 N5 90.33(15) . 4_475
N2 Co1 N5 82.77(15) 2_556 4_475
O4 Co1 N4 91.53(15) 2_556 1_655
N1 Co1 N4 93.50(14) . 1_655
N2 Co1 N4 94.34(15) 2_556 1_655
N5 Co1 N4 172.95(16) 4_475 1_655
O4 Co1 O1 171.02(12) 2_556 .
N1 Co1 O1 76.91(12) . .
N2 Co1 O1 111.56(13) 2_556 .
N5 Co1 O1 87.46(14) 4_475 .
N4 Co1 O1 87.63(13) 1_655 .
C1 O1 Co1 112.7(3) . .
C1 O1 Gd1 92.7(2) . .
Co1 O1 Gd1 153.95(13) . .
C1 O2 Gd1 151.5(3) . 3_567
C1 O2 Gd1 95.5(2) . .
Gd1 O2 Gd1 106.70(10) 3_567 .
C4 O3 Gd1 150.3(3) . 3_567
C4 O4 Co1 119.8(3) . 2_546
C17 O7 Gd1 93.7(3) . .
C17 O8 Gd1 91.6(3) . .
C11 O5 Gd1 128.0(3) . .
C11 O6 Gd1 138.8(3) 3_567 .
C5 N1 C2 104.9(4) . .
C5 N1 Co1 141.7(3) . .
C2 N1 Co1 113.3(3) . .
C5 N2 C3 105.0(4) . .
C5 N2 Co1 143.0(3) . 2_546
C3 N2 Co1 110.9(3) . 2_546
C10 N3 C9 116.8(4) . .
C10 N3 Gd1 114.8(3) . 2_546
C9 N3 Gd1 125.4(3) . 2_546
C21 N5 C20 116.8(5) . .
C21 N5 Co1 118.8(4) . 4_676
C20 N5 Co1 123.1(3) . 4_676
C15 N4 C14 116.4(4) . .
C15 N4 Co1 118.7(3) . 1_455
C14 N4 Co1 124.3(3) . 1_455
O2 C1 O1 119.2(4) . .
O2 C1 C2 122.6(4) . .
O1 C1 C2 118.1(4) . .
N1 C2 C3 108.8(4) . .
N1 C2 C1 117.8(4) . .
C3 C2 C1 133.4(4) . .
N2 C3 C2 108.0(4) . .
N2 C3 C4 116.1(4) . .
C2 C3 C4 135.0(4) . .
O3 C4 O4 122.8(4) . .
O3 C4 C3 121.2(4) . .
O4 C4 C3 115.6(4) . .
N1 C5 N2 113.1(4) . .
N1 C5 C6 126.9(4) . .
N2 C5 C6 119.7(4) . .
C10 C6 C7 117.2(4) . .
C10 C6 C5 118.0(4) . .
C7 C6 C5 124.1(4) . .
C8 C7 C6 119.0(5) . .
C8 C7 H7 120.5 . .
C6 C7 H7 120.5 . .
C9 C8 C7 119.0(5) . .
C9 C8 H8 120.5 . .
C7 C8 H8 120.5 . .
N3 C9 C8 123.0(5) . .
N3 C9 H9 118.5 . .
C8 C9 H9 118.5 . .
N3 C10 C6 124.7(5) . .
N3 C10 H10 117.6 . .
C6 C10 H10 117.6 . .
O7 C17 O8 122.0(5) . .
O7 C17 C18 119.5(5) . .
O8 C17 C18 118.5(5) . .
C22 C18 C19 118.2(5) . .
C22 C18 C17 120.8(5) . .
C19 C18 C17 121.0(5) . .
C20 C19 C18 120.1(5) . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C18 C22 C21 118.8(5) . .
C18 C22 H22 120.6 . .
C21 C22 H22 120.6 . .
N5 C20 C19 122.8(5) . .
N5 C20 H20 118.6 . .
C19 C20 H20 118.6 . .
N5 C21 C22 123.4(6) . .
N5 C21 H21 118.3 . .
C22 C21 H21 118.3 . .
O5 C11 O6 126.4(4) . 3_567
O5 C11 C12 118.1(4) . .
O6 C11 C12 115.5(4) 3_567 .
C16 C12 C13 117.1(4) . .
C16 C12 C11 119.4(4) . .
C13 C12 C11 123.5(5) . .
C12 C16 C15 119.7(5) . .
C12 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
C12 C13 C14 119.5(5) . .
C12 C13 H13 120.2 . .
C14 C13 H13 120.2 . .
N4 C15 C16 123.6(5) . .
N4 C15 H15 118.2 . .
C16 C15 H15 118.2 . .
N4 C14 C13 123.5(5) . .
N4 C14 H14 118.3 . .
C13 C14 H14 118.3 . .
H1WA O1W H1WB 95.9 . .
H2WA O2W H2WB 107.7 . .
H3WA O3W H3WB 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O3 2.282(3) 3_567
Gd1 O2 2.353(3) 3_567
Gd1 O6 2.399(3) .
Gd1 O5 2.439(3) .
Gd1 O7 2.461(3) .
Gd1 O8 2.496(4) .
Gd1 N3 2.557(4) 2_556
Gd1 O2 2.560(3) .
Gd1 O1 2.613(3) .
Co1 O4 2.048(3) 2_556
Co1 N1 2.118(4) .
Co1 N2 2.181(4) 2_556
Co1 N5 2.187(4) 4_475
Co1 N4 2.187(4) 1_655
Co1 O1 2.221(3) .
O1 C1 1.277(5) .
O2 C1 1.262(5) .
O2 Gd1 2.353(3) 3_567
O3 C4 1.246(5) .
O3 Gd1 2.282(3) 3_567
O4 C4 1.262(5) .
O4 Co1 2.048(3) 2_546
O7 C17 1.248(6) .
O8 C17 1.267(6) .
O5 C11 1.255(6) .
O6 C11 1.256(6) 3_567
N1 C5 1.349(5) .
N1 C2 1.366(5) .
N2 C5 1.356(6) .
N2 C3 1.369(6) .
N2 Co1 2.181(4) 2_546
N3 C10 1.330(6) .
N3 C9 1.345(7) .
N3 Gd1 2.557(4) 2_546
N5 C21 1.330(7) .
N5 C20 1.345(7) .
N5 Co1 2.187(4) 4_676
N4 C15 1.327(6) .
N4 C14 1.331(6) .
N4 Co1 2.187(4) 1_455
C1 C2 1.457(6) .
C2 C3 1.392(6) .
C3 C4 1.495(6) .
C5 C6 1.471(6) .
C6 C10 1.382(6) .
C6 C7 1.388(7) .
C7 C8 1.386(7) .
C7 H7 0.9300 .
C8 C9 1.372(7) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 H10 0.9300 .
C17 C18 1.502(7) .
C18 C22 1.367(8) .
C18 C19 1.372(7) .
C19 C20 1.371(7) .
C19 H19 0.9300 .
C22 C21 1.398(7) .
C22 H22 0.9300 .
C20 H20 0.9300 .
C21 H21 0.9300 .
C11 O6 1.256(6) 3_567
C11 C12 1.515(6) .
C12 C16 1.371(7) .
C12 C13 1.380(7) .
C16 C15 1.383(7) .
C16 H16 0.9300 .
C13 C14 1.384(7) .
C13 H13 0.9300 .
C15 H15 0.9300 .
C14 H14 0.9300 .
O1W H1WA 0.9529 .
O1W H1WB 0.9965 .
O2W H2WA 0.8501 .
O2W H2WB 0.8501 .
O3W H3WA 0.8501 .
O3W H3WB 0.8500 .
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
N1 Co1 O1 C1 -9.9(3) . .
N2 Co1 O1 C1 162.3(3) 2_556 .
N5 Co1 O1 C1 81.1(3) 4_475 .
N4 Co1 O1 C1 -104.0(3) 1_655 .
N1 Co1 O1 Gd1 156.0(3) . .
N2 Co1 O1 Gd1 -31.9(3) 2_556 .
N5 Co1 O1 Gd1 -113.1(3) 4_475 .
N4 Co1 O1 Gd1 61.8(3) 1_655 .
O3 Gd1 O1 C1 -122.3(3) 3_567 .
O2 Gd1 O1 C1 1.7(3) 3_567 .
O6 Gd1 O1 C1 61.3(2) . .
O5 Gd1 O1 C1 -75.5(2) . .
O7 Gd1 O1 C1 136.9(2) . .
O8 Gd1 O1 C1 113.1(3) . .
N3 Gd1 O1 C1 -150.1(3) 2_556 .
O2 Gd1 O1 C1 -8.7(2) . .
Gd1 Gd1 O1 C1 -3.5(2) 3_567 .
O3 Gd1 O1 Co1 70.8(4) 3_567 .
O2 Gd1 O1 Co1 -165.3(3) 3_567 .
O6 Gd1 O1 Co1 -105.6(3) . .
O5 Gd1 O1 Co1 117.5(3) . .
O7 Gd1 O1 Co1 -30.1(3) . .
O8 Gd1 O1 Co1 -53.8(4) . .
N3 Gd1 O1 Co1 43.0(3) 2_556 .
O2 Gd1 O1 Co1 -175.7(4) . .
Gd1 Gd1 O1 Co1 -170.5(3) 3_567 .
O3 Gd1 O2 C1 146.3(2) 3_567 .
O2 Gd1 O2 C1 -162.0(3) 3_567 .
O6 Gd1 O2 C1 -83.4(3) . .
O5 Gd1 O2 C1 109.1(3) . .
O7 Gd1 O2 C1 -32.8(3) . .
O8 Gd1 O2 C1 -101.2(3) . .
N3 Gd1 O2 C1 50.9(3) 2_556 .
O1 Gd1 O2 C1 8.9(2) . .
Gd1 Gd1 O2 C1 -162.0(3) 3_567 .
O3 Gd1 O2 Gd1 -51.70(19) 3_567 3_567
O2 Gd1 O2 Gd1 0.0 3_567 3_567
O6 Gd1 O2 Gd1 78.62(13) . 3_567
O5 Gd1 O2 Gd1 -88.86(13) . 3_567
O7 Gd1 O2 Gd1 129.17(12) . 3_567
O8 Gd1 O2 Gd1 60.84(19) . 3_567
N3 Gd1 O2 Gd1 -147.03(12) 2_556 3_567
O1 Gd1 O2 Gd1 170.89(17) . 3_567
O3 Gd1 O7 C17 54.8(4) 3_567 .
O2 Gd1 O7 C17 -29.2(4) 3_567 .
O6 Gd1 O7 C17 -78.5(3) . .
O5 Gd1 O7 C17 136.0(3) . .
O8 Gd1 O7 C17 0.4(3) . .
N3 Gd1 O7 C17 125.4(4) 2_556 .
O2 Gd1 O7 C17 -125.8(3) . .
O1 Gd1 O7 C17 -156.8(3) . .
Gd1 Gd1 O7 C17 -83.9(4) 3_567 .
O3 Gd1 O8 C17 -123.3(4) 3_567 .
O2 Gd1 O8 C17 157.8(4) 3_567 .
O6 Gd1 O8 C17 83.3(4) . .
O5 Gd1 O8 C17 -135.0(3) . .
O7 Gd1 O8 C17 -0.4(3) . .
N3 Gd1 O8 C17 -53.7(4) 2_556 .
O2 Gd1 O8 C17 100.4(4) . .
O1 Gd1 O8 C17 29.7(4) . .
Gd1 Gd1 O8 C17 133.4(3) 3_567 .
O3 Gd1 O5 C11 -96.9(4) 3_567 .
O2 Gd1 O5 C11 -18.0(4) 3_567 .
O6 Gd1 O5 C11 41.1(5) . .
O7 Gd1 O5 C11 173.1(4) . .
O8 Gd1 O5 C11 -85.4(4) . .
N3 Gd1 O5 C11 -176.5(4) 2_556 .
O2 Gd1 O5 C11 56.8(4) . .
O1 Gd1 O5 C11 106.3(4) . .
Gd1 Gd1 O5 C11 19.8(4) 3_567 .
O3 Gd1 O6 C11 55.4(5) 3_567 3_567
O2 Gd1 O6 C11 3.5(5) 3_567 3_567
O5 Gd1 O6 C11 -59.3(5) . 3_567
O7 Gd1 O6 C11 147.2(5) . 3_567
O8 Gd1 O6 C11 91.9(5) . 3_567
N3 Gd1 O6 C11 -177.2(4) 2_556 3_567
O2 Gd1 O6 C11 -75.2(5) . 3_567
O1 Gd1 O6 C11 -127.2(5) . 3_567
Gd1 Gd1 O6 C11 -36.8(4) 3_567 3_567
O4 Co1 N1 C5 2.9(5) 2_556 .
N2 Co1 N1 C5 44.8(10) 2_556 .
N5 Co1 N1 C5 97.1(5) 4_475 .
N4 Co1 N1 C5 -88.9(5) 1_655 .
O1 Co1 N1 C5 -175.6(5) . .
O4 Co1 N1 C2 -174.8(3) 2_556 .
N2 Co1 N1 C2 -132.9(7) 2_556 .
N5 Co1 N1 C2 -80.7(3) 4_475 .
N4 Co1 N1 C2 93.4(3) 1_655 .
O1 Co1 N1 C2 6.6(3) . .
Gd1 O2 C1 O1 -157.8(4) 3_567 .
Gd1 O2 C1 O1 -16.1(4) . .
Gd1 O2 C1 C2 20.4(8) 3_567 .
Gd1 O2 C1 C2 162.0(3) . .
Co1 O1 C1 O2 -170.5(3) . .
Gd1 O1 C1 O2 15.7(4) . .
Co1 O1 C1 C2 11.3(5) . .
Gd1 O1 C1 C2 -162.5(3) . .
C5 N1 C2 C3 0.6(5) . .
Co1 N1 C2 C3 179.2(3) . .
C5 N1 C2 C1 178.2(4) . .
Co1 N1 C2 C1 -3.3(5) . .
O2 C1 C2 N1 176.0(4) . .
O1 C1 C2 N1 -5.9(6) . .
O2 C1 C2 C3 -7.2(8) . .
O1 C1 C2 C3 170.9(5) . .
C5 N2 C3 C2 2.7(5) . .
Co1 N2 C3 C2 173.7(3) 2_546 .
C5 N2 C3 C4 -168.1(4) . .
Co1 N2 C3 C4 2.8(5) 2_546 .
N1 C2 C3 N2 -2.2(5) . .
C1 C2 C3 N2 -179.2(4) . .
N1 C2 C3 C4 166.2(5) . .
C1 C2 C3 C4 -10.8(9) . .
Gd1 O3 C4 O4 -147.2(5) 3_567 .
Gd1 O3 C4 C3 39.6(10) 3_567 .
Co1 O4 C4 O3 -169.3(4) 2_546 .
Co1 O4 C4 C3 4.2(6) 2_546 .
N2 C3 C4 O3 169.0(4) . .
C2 C3 C4 O3 1.3(9) . .
N2 C3 C4 O4 -4.6(6) . .
C2 C3 C4 O4 -172.3(5) . .
C2 N1 C5 N2 1.2(5) . .
Co1 N1 C5 N2 -176.7(3) . .
C2 N1 C5 C6 -172.8(4) . .
Co1 N1 C5 C6 9.3(8) . .
C3 N2 C5 N1 -2.5(5) . .
Co1 N2 C5 N1 -168.3(4) 2_546 .
C3 N2 C5 C6 172.0(4) . .
Co1 N2 C5 C6 6.2(7) 2_546 .
N1 C5 C6 C10 -152.0(5) . .
N2 C5 C6 C10 34.3(6) . .
N1 C5 C6 C7 37.4(7) . .
N2 C5 C6 C7 -136.3(5) . .
C10 C6 C7 C8 1.8(8) . .
C5 C6 C7 C8 172.5(5) . .
C6 C7 C8 C9 -4.1(9) . .
C10 N3 C9 C8 1.4(8) . .
Gd1 N3 C9 C8 -157.6(5) 2_546 .
C7 C8 C9 N3 2.6(9) . .
C9 N3 C10 C6 -4.1(8) . .
Gd1 N3 C10 C6 157.2(4) 2_546 .
C7 C6 C10 N3 2.5(7) . .
C5 C6 C10 N3 -168.8(4) . .
Gd1 O7 C17 O8 -0.8(6) . .
Gd1 O7 C17 C18 178.8(5) . .
Gd1 O8 C17 O7 0.8(6) . .
Gd1 O8 C17 C18 -178.8(5) . .
O7 C17 C18 C22 -8.2(9) . .
O8 C17 C18 C22 171.4(6) . .
O7 C17 C18 C19 172.2(6) . .
O8 C17 C18 C19 -8.2(9) . .
C22 C18 C19 C20 -0.9(9) . .
C17 C18 C19 C20 178.7(5) . .
C19 C18 C22 C21 1.2(10) . .
C17 C18 C22 C21 -178.4(6) . .
C21 N5 C20 C19 1.8(9) . .
Co1 N5 C20 C19 -165.0(4) 4_676 .
C18 C19 C20 N5 -0.7(9) . .
C20 N5 C21 C22 -1.5(9) . .
Co1 N5 C21 C22 166.0(5) 4_676 .
C18 C22 C21 N5 0.0(11) . .
Gd1 O5 C11 O6 -6.2(7) . 3_567
Gd1 O5 C11 C12 174.7(3) . .
O5 C11 C12 C16 -179.2(5) . .
O6 C11 C12 C16 1.6(7) 3_567 .
O5 C11 C12 C13 2.1(7) . .
O6 C11 C12 C13 -177.1(5) 3_567 .
C13 C12 C16 C15 -0.3(8) . .
C11 C12 C16 C15 -179.1(5) . .
C16 C12 C13 C14 -2.0(8) . .
C11 C12 C13 C14 176.7(5) . .
C14 N4 C15 C16 -3.7(8) . .
Co1 N4 C15 C16 167.9(4) 1_455 .
C12 C16 C15 N4 3.3(9) . .
C15 N4 C14 C13 1.2(8) . .
Co1 N4 C14 C13 -169.8(4) 1_455 .
C12 C13 C14 N4 1.6(9) . .
