#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:38:37 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180347 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/16/7201620.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_7201620
loop_
_publ_author_name
'Ye, Junwei'
'Liu, Yu'
'Zhao, Yunfeng'
'Mu, Xiaoyue'
'Zhang, Ping'
'Wang, Yue'
_publ_section_title
;
 Porous lanthanide--copper coordination frameworks exhibiting
 reversible single-crystal-to-single-crystal transformation based on
 variable coordination number and geometry
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              598
_journal_paper_doi               10.1039/b712280b
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C32 H16 Cu Gd2 N4 O26'
_chemical_formula_weight         1250.54
_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                70.75(3)
_cell_angle_beta                 85.05(3)
_cell_angle_gamma                71.09(3)
_cell_formula_units_Z            1
_cell_length_a                   9.815(2)
_cell_length_b                   10.285(2)
_cell_length_c                   10.957(2)
_cell_measurement_reflns_used    9145
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      3.40
_cell_volume                     987.6(4)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999) and SHELXP97'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_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  0.0745
_diffrn_reflns_av_sigmaI/netI    0.1003
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9408
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.40
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.957
_exptl_absorpt_correction_T_max  0.3054
_exptl_absorpt_correction_T_min  0.2204
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Higashi (1995)'
_exptl_crystal_colour            greenish
_exptl_crystal_density_diffrn    2.103
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             601
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.39
_refine_diff_density_max         4.849
_refine_diff_density_min         -2.468
_refine_diff_density_rms         0.342
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4410
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0890P)²+21.8756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1866
_refine_ls_wR_factor_ref         0.2011
_reflns_number_gt                3767
_reflns_number_total             4410
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b712280b.txt
_cod_data_source_block           1b
_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.

'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        987.6(3)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7201620
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
Gd1 Gd 0.40286(5) 0.40622(5) 0.41933(5) 0.01680(19) Uani 1 1 d . . .
Cu1 Cu 0.5000 0.0000 1.5000 0.0199(4) Uani 1 2 d S . .
O1 O 0.3331(9) 0.1733(9) 0.4996(8) 0.0263(17) Uani 1 1 d . . .
O2 O 0.1595(9) 0.3782(10) 0.4784(10) 0.035(2) Uani 1 1 d . . .
O3 O -0.3571(8) 0.3835(8) 0.5150(7) 0.0208(15) Uani 1 1 d . . .
O4 O -0.3808(9) 0.1855(9) 0.5013(8) 0.0259(17) Uani 1 1 d . . .
O5 O -0.0215(13) -0.2576(13) 0.7853(16) 0.079(5) Uani 1 1 d . . .
O6 O 0.1987(11) -0.2737(12) 0.7601(12) 0.056(3) Uani 1 1 d . . .
O7 O 0.3837(10) 0.3399(10) 0.6480(8) 0.0306(19) Uani 1 1 d . . .
O8 O 0.4864(9) 0.4478(9) 0.7416(8) 0.0278(18) Uani 1 1 d . . .
O9 O 0.4374(10) 0.3018(9) 1.2494(7) 0.0298(19) Uani 1 1 d . . .
O10 O 0.4913(11) 0.0603(9) 1.3178(8) 0.033(2) Uani 1 1 d . . .
O11 O 0.2368(17) -0.1302(14) 1.1075(11) 0.066(4) Uani 1 1 d . . .
O12 O 0.2013(18) -0.0486(17) 0.9061(14) 0.078(4) Uani 1 1 d U . .
O13 O 0.2199(9) 0.5823(11) 0.2631(9) 0.035(2) Uani 1 1 d . . .
N1 N 0.0744(12) -0.2047(11) 0.7486(12) 0.037(3) Uani 1 1 d . . .
N2 N 0.2429(15) -0.0426(14) 1.0033(11) 0.043(3) Uani 1 1 d . . .
C1 C 0.0936(12) 0.1665(13) 0.5644(11) 0.022(2) Uani 1 1 d . . .
C2 C -0.0500(12) 0.2439(12) 0.5392(10) 0.021(2) Uani 1 1 d . . .
H2 H -0.0785 0.3440 0.5002 0.025 Uiso 1 1 calc R . .
C3 C -0.1544(12) 0.1706(12) 0.5731(11) 0.023(2) Uani 1 1 d . . .
C4 C -0.1116(12) 0.0226(13) 0.6397(11) 0.023(2) Uani 1 1 d . . .
H4 H -0.1789 -0.0271 0.6615 0.028 Uiso 1 1 calc R . .
C5 C 0.0318(12) -0.0495(12) 0.6730(11) 0.023(2) Uani 1 1 d . . .
C6 C 0.1373(13) 0.0165(13) 0.6347(11) 0.024(2) Uani 1 1 d . . .
H6 H 0.2340 -0.0359 0.6545 0.029 Uiso 1 1 calc R . .
C7 C 0.2026(11) 0.2432(12) 0.5127(10) 0.021(2) Uani 1 1 d . . .
C8 C -0.3053(11) 0.2506(11) 0.5285(10) 0.0163(19) Uani 1 1 d . . .
C9 C 0.3874(12) 0.2691(12) 0.8749(10) 0.021(2) Uani 1 1 d . . .
C10 C 0.4198(12) 0.2847(13) 0.9863(10) 0.024(2) Uani 1 1 d . . .
H10 H 0.4510 0.3618 0.9836 0.028 Uiso 1 1 calc R . .
C11 C 0.4059(13) 0.1841(12) 1.1050(10) 0.023(2) Uani 1 1 d . . .
C12 C 0.3523(13) 0.0745(13) 1.1093(11) 0.026(2) Uani 1 1 d . . .
H12 H 0.3483 0.0038 1.1874 0.031 Uiso 1 1 calc R . .
C13 C 0.3042(14) 0.0715(14) 0.9949(11) 0.029(3) Uani 1 1 d . . .
C14 C 0.3242(14) 0.1644(14) 0.8755(11) 0.027(2) Uani 1 1 d . . .
H14 H 0.2970 0.1577 0.7991 0.032 Uiso 1 1 calc R . .
C15 C 0.4209(12) 0.3616(13) 0.7452(10) 0.023(2) Uani 1 1 d . . .
C16 C 0.4498(12) 0.1850(13) 1.2352(11) 0.022(2) Uani 1 1 d . . .
H13A H 0.1502 0.5574 0.2397 0.027 Uiso 1 1 d . . .
H13B H 0.2664 0.6123 0.1900 0.027 Uiso 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'
Cu Cu 0.3201 1.2651 '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'
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
O8 Gd1 O7 136.8(3) 2_666 . ?
O8 Gd1 O9 76.6(3) 2_666 1_554 ?
O7 Gd1 O9 140.3(3) . 1_554 ?
O8 Gd1 O3 77.0(3) 2_666 2_566 ?
O7 Gd1 O3 70.5(3) . 2_566 ?
O9 Gd1 O3 149.1(3) 1_554 2_566 ?
O8 Gd1 O13 71.9(3) 2_666 . ?
O7 Gd1 O13 126.1(3) . . ?
O9 Gd1 O13 78.1(3) 1_554 . ?
O3 Gd1 O13 78.7(3) 2_566 . ?
O8 Gd1 O2 140.2(3) 2_666 . ?
O7 Gd1 O2 71.4(3) . . ?
O9 Gd1 O2 95.3(3) 1_554 . ?
O3 Gd1 O2 94.7(3) 2_566 . ?
O13 Gd1 O2 68.3(3) . . ?
O8 Gd1 O4 99.0(3) 2_666 1_655 ?
O7 Gd1 O4 76.1(3) . 1_655 ?
O9 Gd1 O4 77.9(3) 1_554 1_655 ?
O3 Gd1 O4 122.1(2) 2_566 1_655 ?
O13 Gd1 O4 155.7(3) . 1_655 ?
O2 Gd1 O4 117.6(3) . 1_655 ?
O8 Gd1 O1 147.1(3) 2_666 . ?
O7 Gd1 O1 71.6(3) . . ?
O9 Gd1 O1 71.2(3) 1_554 . ?
O3 Gd1 O1 135.7(3) 2_566 . ?
O13 Gd1 O1 106.8(3) . . ?
O2 Gd1 O1 51.4(3) . . ?
O4 Gd1 O1 68.4(3) 1_655 . ?
O8 Gd1 O3 72.5(3) 2_666 1_655 ?
O7 Gd1 O3 71.9(3) . 1_655 ?
O9 Gd1 O3 112.2(3) 1_554 1_655 ?
O3 Gd1 O3 74.2(3) 2_566 1_655 ?
O13 Gd1 O3 139.0(3) . 1_655 ?
O2 Gd1 O3 143.2(3) . 1_655 ?
O4 Gd1 O3 50.7(2) 1_655 1_655 ?
O1 Gd1 O3 114.1(3) . 1_655 ?
O8 Gd1 C7 154.3(3) 2_666 . ?
O7 Gd1 C7 68.2(3) . . ?
O9 Gd1 C7 83.8(3) 1_554 . ?
O3 Gd1 C7 115.4(3) 2_566 . ?
O13 Gd1 C7 87.9(3) . . ?
O2 Gd1 C7 25.4(3) . . ?
O4 Gd1 C7 93.0(3) 1_655 . ?
O1 Gd1 C7 26.0(3) . . ?
O3 Gd1 C7 131.4(3) 1_655 . ?
O8 Gd1 C8 84.7(3) 2_666 1_655 ?
O7 Gd1 C8 73.1(3) . 1_655 ?
O9 Gd1 C8 94.7(3) 1_554 1_655 ?
O3 Gd1 C8 98.5(3) 2_566 1_655 ?
O13 Gd1 C8 156.5(3) . 1_655 ?
O2 Gd1 C8 135.0(3) . 1_655 ?
O4 Gd1 C8 25.3(3) 1_655 1_655 ?
O1 Gd1 C8 91.6(3) . 1_655 ?
O3 Gd1 C8 25.4(3) 1_655 1_655 ?
C7 Gd1 C8 113.7(3) . 1_655 ?
O8 Gd1 Cu1 124.2(2) 2_666 1_554 ?
O7 Gd1 Cu1 80.6(2) . 1_554 ?
O9 Gd1 Cu1 60.1(2) 1_554 1_554 ?
O3 Gd1 Cu1 150.63(18) 2_566 1_554 ?
O13 Gd1 Cu1 124.8(2) . 1_554 ?
O2 Gd1 Cu1 80.6(2) . 1_554 ?
O4 Gd1 Cu1 42.00(17) 1_655 1_554 ?
O1 Gd1 Cu1 29.32(18) . 1_554 ?
O3 Gd1 Cu1 92.13(17) 1_655 1_554 ?
C7 Gd1 Cu1 55.4(2) . 1_554 ?
C8 Gd1 Cu1 67.1(2) 1_655 1_554 ?
O10 Cu1 O10 180.000(2) 2_658 . ?
O10 Cu1 O1 89.7(4) 2_658 1_556 ?
O10 Cu1 O1 90.3(4) . 1_556 ?
O10 Cu1 O1 90.3(4) 2_658 2_657 ?
O10 Cu1 O1 89.7(4) . 2_657 ?
O1 Cu1 O1 180.0(5) 1_556 2_657 ?
O10 Cu1 O4 87.4(3) 2_658 1_656 ?
O10 Cu1 O4 92.6(3) . 1_656 ?
O1 Cu1 O4 76.9(3) 1_556 1_656 ?
O1 Cu1 O4 103.1(3) 2_657 1_656 ?
O10 Cu1 O4 92.6(3) 2_658 2_557 ?
O10 Cu1 O4 87.4(3) . 2_557 ?
O1 Cu1 O4 103.1(3) 1_556 2_557 ?
O1 Cu1 O4 76.9(3) 2_657 2_557 ?
O4 Cu1 O4 180.000(1) 1_656 2_557 ?
O10 Cu1 Gd1 101.1(3) 2_658 1_556 ?
O10 Cu1 Gd1 78.9(3) . 1_556 ?
O1 Cu1 Gd1 39.0(2) 1_556 1_556 ?
O1 Cu1 Gd1 141.0(2) 2_657 1_556 ?
O4 Cu1 Gd1 41.42(19) 1_656 1_556 ?
O4 Cu1 Gd1 138.58(19) 2_557 1_556 ?
O10 Cu1 Gd1 78.9(3) 2_658 2_657 ?
O10 Cu1 Gd1 101.1(3) . 2_657 ?
O1 Cu1 Gd1 141.0(2) 1_556 2_657 ?
O1 Cu1 Gd1 39.0(2) 2_657 2_657 ?
O4 Cu1 Gd1 138.58(19) 1_656 2_657 ?
O4 Cu1 Gd1 41.42(19) 2_557 2_657 ?
Gd1 Cu1 Gd1 180.0 1_556 2_657 ?
C7 O1 Cu1 156.4(8) . 1_554 ?
C7 O1 Gd1 91.8(7) . . ?
Cu1 O1 Gd1 111.7(3) 1_554 . ?
C7 O2 Gd1 95.2(7) . . ?
C8 O3 Gd1 154.5(7) . 2_566 ?
C8 O3 Gd1 93.2(6) . 1_455 ?
Gd1 O3 Gd1 105.8(3) 2_566 1_455 ?
C8 O4 Gd1 95.9(7) . 1_455 ?
C8 O4 Cu1 164.7(7) . 1_454 ?
Gd1 O4 Cu1 96.6(3) 1_455 1_454 ?
C15 O7 Gd1 141.8(7) . . ?
C15 O8 Gd1 135.7(7) . 2_666 ?
C16 O9 Gd1 139.0(7) . 1_556 ?
C16 O10 Cu1 131.2(8) . . ?
Gd1 O13 H13A 120.4 . . ?
Gd1 O13 H13B 106.2 . . ?
H13A O13 H13B 105.5 . . ?
O6 N1 O5 123.5(12) . . ?
O6 N1 C5 119.1(11) . . ?
O5 N1 C5 117.0(11) . . ?
O12 N2 O11 121.4(12) . . ?
O12 N2 C13 119.1(12) . . ?
O11 N2 C13 119.5(11) . . ?
C2 C1 C6 120.6(10) . . ?
C2 C1 C7 118.6(10) . . ?
C6 C1 C7 120.7(10) . . ?
C1 C2 C3 119.7(10) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 119.6(10) . . ?
C4 C3 C8 121.0(10) . . ?
C2 C3 C8 119.3(10) . . ?
C5 C4 C3 119.1(10) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 122.8(11) . . ?
C4 C5 N1 118.4(10) . . ?
C6 C5 N1 118.8(10) . . ?
C5 C6 C1 117.8(11) . . ?
C5 C6 H6 121.1 . . ?
C1 C6 H6 121.1 . . ?
O2 C7 O1 121.4(10) . . ?
O2 C7 C1 117.4(10) . . ?
O1 C7 C1 121.2(10) . . ?
O2 C7 Gd1 59.4(6) . . ?
O1 C7 Gd1 62.1(6) . . ?
C1 C7 Gd1 176.3(7) . . ?
O4 C8 O3 120.1(9) . . ?
O4 C8 C3 119.4(10) . . ?
O3 C8 C3 120.4(9) . . ?
O4 C8 Gd1 58.8(6) . 1_455 ?
O3 C8 Gd1 61.4(5) . 1_455 ?
C3 C8 Gd1 175.3(7) . 1_455 ?
C10 C9 C14 121.7(10) . . ?
C10 C9 C15 121.2(10) . . ?
C14 C9 C15 117.1(9) . . ?
C9 C10 C11 119.6(11) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 120.2(10) . . ?
C12 C11 C16 115.9(10) . . ?
C10 C11 C16 123.9(10) . . ?
C11 C12 C13 118.8(10) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C14 C13 C12 122.0(10) . . ?
C14 C13 N2 120.3(10) . . ?
C12 C13 N2 117.5(10) . . ?
C13 C14 C9 117.0(10) . . ?
C13 C14 H14 121.5 . . ?
C9 C14 H14 121.5 . . ?
O8 C15 O7 125.4(11) . . ?
O8 C15 C9 118.7(9) . . ?
O7 C15 C9 115.9(10) . . ?
O9 C16 O10 128.0(11) . . ?
O9 C16 C11 118.8(10) . . ?
O10 C16 C11 113.2(9) . . ?
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 O8 2.351(7) 2_666 ?
Gd1 O7 2.378(8) . ?
Gd1 O9 2.389(8) 1_554 ?
Gd1 O3 2.395(8) 2_566 ?
Gd1 O13 2.411(8) . ?
Gd1 O2 2.503(8) . ?
Gd1 O4 2.516(8) 1_655 ?
Gd1 O1 2.560(8) . ?
Gd1 O3 2.572(7) 1_655 ?
Gd1 C7 2.895(11) . ?
Gd1 C8 2.925(10) 1_655 ?
Gd1 Cu1 3.7781(12) 1_554 ?
Cu1 O10 1.886(8) 2_658 ?
Cu1 O10 1.886(8) . ?
Cu1 O1 1.991(8) 1_556 ?
Cu1 O1 1.991(8) 2_657 ?
Cu1 O4 2.545(8) 1_656 ?
Cu1 O4 2.545(8) 2_557 ?
Cu1 Gd1 3.7781(12) 1_556 ?
Cu1 Gd1 3.7781(12) 2_657 ?
O1 C7 1.272(13) . ?
O1 Cu1 1.991(8) 1_554 ?
O2 C7 1.246(14) . ?
O3 C8 1.256(13) . ?
O3 Gd1 2.395(8) 2_566 ?
O3 Gd1 2.572(7) 1_455 ?
O4 C8 1.256(12) . ?
O4 Gd1 2.516(8) 1_455 ?
O4 Cu1 2.545(8) 1_454 ?
O5 N1 1.210(16) . ?
O6 N1 1.190(15) . ?
O7 C15 1.262(13) . ?
O8 C15 1.242(13) . ?
O8 Gd1 2.351(7) 2_666 ?
O9 C16 1.228(14) . ?
O9 Gd1 2.389(8) 1_556 ?
O10 C16 1.260(14) . ?
O11 N2 1.209(15) . ?
O12 N2 1.200(17) . ?
O13 H13A 0.8866 . ?
O13 H13B 0.8997 . ?
N1 C5 1.471(15) . ?
N2 C13 1.457(15) . ?
C1 C2 1.376(15) . ?
C1 C6 1.415(17) . ?
C1 C7 1.495(16) . ?
C2 C3 1.417(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(16) . ?
C3 C8 1.476(15) . ?
C4 C5 1.378(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(16) . ?
C6 H6 0.9300 . ?
C8 Gd1 2.925(10) 1_455 ?
C9 C10 1.358(14) . ?
C9 C14 1.405(15) . ?
C9 C15 1.505(15) . ?
C10 C11 1.398(15) . ?
C10 H10 0.9300 . ?
C11 C12 1.376(15) . ?
C11 C16 1.529(14) . ?
C12 C13 1.391(16) . ?
C12 H12 0.9300 . ?
C13 C14 1.384(16) . ?
C14 H14 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O13 H13B O11 0.90 2.43 2.937(14) 116.2 1_564
