#------------------------------------------------------------------------------
#$Date: 2018-12-19 04:34:32 +0200 (Wed, 19 Dec 2018) $
#$Revision: 212651 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/20/7232023.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_7232023
loop_
_publ_author_name
'Wang, Wenbo'
'Wang, Ruiying'
'Ge, Yafang'
'Wu, Benlai'
_publ_section_title
;
 Color tuning and white light emission by codoping in isostructural
 homochiral lanthanide metal--organic frameworks
;
_journal_issue                   73
_journal_name_full               'RSC Advances'
_journal_page_first              42100
_journal_paper_doi               10.1039/C8RA06793G
_journal_volume                  8
_journal_year                    2018
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C24 H30 Gd2 N2 O16, 2(Cl), 5(H2 O)'
_chemical_formula_sum            'C24 H40 Cl2 Gd2 N2 O21'
_chemical_formula_weight         1077.98
_chemical_name_common            'C24 H40 Cl2 Gd2 N2 O21'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-07-01 deposited with the CCDC.
2018-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                104.893(2)
_cell_angle_beta                 93.675(2)
_cell_angle_gamma                110.003(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6682(6)
_cell_length_b                   10.0302(6)
_cell_length_c                   10.9110(7)
_cell_measurement_reflns_used    9597
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      2.54
_cell_volume                     947.30(10)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            35673
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.668
_diffrn_reflns_theta_min         3.241
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.692
_exptl_absorpt_correction_T_max  0.502
_exptl_absorpt_correction_T_min  0.450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details
;
 Flack x determined using 3995 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.195(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         8750
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0164
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0254P)²+0.3668P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0427
_refine_ls_wR_factor_ref         0.0436
_reflns_Friedel_coverage         0.991
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                8280
_reflns_number_total             8750
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ra06793g2.cif
_cod_data_source_block           I
_cod_database_code               7232023
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Gd1 Gd 0.78236(2) 0.85920(2) 0.27339(2) 0.01776(11) Uani 1 1 d . .
Gd2 Gd 0.44894(2) 1.00627(2) 0.19815(2) 0.01798(11) Uani 1 1 d . .
Cl1 Cl 0.1281(4) 0.2033(4) 0.6740(4) 0.0475(7) Uani 1 1 d . .
Cl2 Cl 0.0834(5) 0.6528(4) 0.8030(3) 0.0603(11) Uani 1 1 d . .
O1 O 0.9326(8) 0.7412(8) 0.1466(8) 0.0265(18) Uani 1 1 d . .
O2 O 0.7618(9) 0.6015(9) 0.2292(9) 0.037(2) Uani 1 1 d . .
O3 O 0.6968(8) 0.0693(8) 0.1740(8) 0.0269(18) Uani 1 1 d . .
O4 O 0.9055(8) 0.0298(8) 0.1603(8) 0.0276(19) Uani 1 1 d . .
O5 O 1.6421(8) 0.7413(8) 0.0578(7) 0.0271(16) Uani 1 1 d . .
O6 O 1.4246(9) 0.7780(8) 0.0414(8) 0.0295(18) Uani 1 1 d . .
O7 O 1.0312(8) 0.9662(9) 0.3899(7) 0.0300(9) Uani 1 1 d D .
O8 O 0.7779(11) 0.8009(10) 0.4800(9) 0.0484(11) Uani 1 1 d D .
O9 O 0.3242(8) 0.8354(8) 0.3080(8) 0.0293(19) Uani 1 1 d . .
O10 O 0.5334(9) 0.7943(9) 0.2934(8) 0.032(2) Uani 1 1 d . .
O11 O 0.4723(10) 0.2622(9) 0.2430(10) 0.042(2) Uani 1 1 d . .
O12 O 0.2970(8) 0.1252(8) 0.3257(8) 0.0270(18) Uani 1 1 d . .
O13 O -0.1973(9) 0.0864(8) 0.4350(8) 0.0275(17) Uani 1 1 d . .
O14 O -0.4153(9) 0.1126(8) 0.4131(8) 0.0301(17) Uani 1 1 d . .
O15 O 0.1929(9) 0.9013(9) 0.0793(9) 0.036 Uani 1 1 d . .
O16 O 0.4527(12) 1.0623(12) -0.0029(9) 0.056 Uani 1 1 d D .
O17 O 1.3820(14) 1.0649(19) 0.6079(9) 0.148 Uani 1 1 d . .
O18 O 1.0484(7) 0.8074(6) 0.5950(5) 0.068 Uani 1 1 d . .
O19 O -0.1328(14) 0.8292(16) 0.8815(9) 0.122 Uani 1 1 d . .
O20 O -0.1887(10) 0.9759(9) 0.7265(6) 0.109 Uani 1 1 d . .
O21 O 0.5961(19) 1.0998(19) -0.2038(16) 0.229 Uani 1 1 d . U
N1 N 1.2878(10) 0.4950(10) -0.0985(8) 0.025 Uani 1 1 d . .
H1A H 1.244989 0.420344 -0.170449 0.030 Uiso 1 1 calc R U
H1B H 1.240814 0.558118 -0.093591 0.030 Uiso 1 1 calc R U
N2 N -0.0549(9) 0.3755(8) 0.5684(8) 0.0216(8) Uani 1 1 d . .
H2A H -0.010823 0.451194 0.639413 0.026 Uiso 1 1 calc R U
H2B H -0.010162 0.310668 0.564194 0.026 Uiso 1 1 calc R U
C1 C 0.8663(11) 0.6197(9) 0.1677(10) 0.020(2) Uani 1 1 d . .
C2 C 0.9178(11) 0.4899(11) 0.1264(10) 0.021(2) Uani 1 1 d . .
C3 C 0.8427(12) 0.3579(11) 0.1410(11) 0.022(2) Uani 1 1 d . .
H3 H 0.750904 0.340626 0.168612 0.027 Uiso 1 1 calc R U
C4 C 0.8985(10) 0.2473(10) 0.1160(10) 0.020(2) Uani 1 1 d . .
C5 C 0.8252(13) 0.1002(11) 0.1477(10) 0.021(2) Uani 1 1 d . .
C6 C 1.0384(10) 0.2754(11) 0.0709(10) 0.025(2) Uani 1 1 d . .
H6 H 1.077538 0.201011 0.055441 0.031 Uiso 1 1 calc R U
C7 C 1.1137(11) 0.4018(11) 0.0502(10) 0.020(2) Uani 1 1 d . .
C8 C 1.0567(12) 0.5167(11) 0.0833(11) 0.024(2) Uani 1 1 d . .
H8 H 1.111019 0.610294 0.076543 0.028 Uiso 1 1 calc R U
C9 C 1.2658(11) 0.4348(11) 0.0132(11) 0.024(2) Uani 1 1 d . .
H9A H 1.338821 0.505726 0.086872 0.029 Uiso 1 1 calc R U
H9B H 1.286121 0.344024 -0.006431 0.029 Uiso 1 1 calc R U
C10 C 1.4462(12) 0.5727(12) -0.1083(12) 0.030(3) Uani 1 1 d . .
H10 H 1.500514 0.507268 -0.103208 0.036 Uiso 1 1 calc R U
C11 C 1.5106(11) 0.7090(11) 0.0050(11) 0.022(2) Uani 1 1 d . .
C12 C 1.4555(7) 0.6043(8) -0.2358(6) 0.0520(16) Uani 1 1 d . .
H12A H 1.392503 0.517287 -0.303154 0.078 Uiso 1 1 calc R U
H12B H 1.556853 0.630635 -0.250799 0.078 Uiso 1 1 calc R U
H12C H 1.423236 0.684949 -0.234801 0.078 Uiso 1 1 calc R U
C13 C 0.4007(11) 0.7574(11) 0.3190(10) 0.020(2) Uani 1 1 d . .
C14 C 0.3340(11) 0.6255(10) 0.3602(10) 0.021(2) Uani 1 1 d . .
C15 C 0.3963(11) 0.5147(10) 0.3359(10) 0.019(2) Uani 1 1 d . .
H15 H 0.489437 0.532827 0.310701 0.022 Uiso 1 1 calc R U
C16 C 0.3103(12) 0.3721(10) 0.3514(10) 0.020(2) Uani 1 1 d . .
C17 C 0.3622(12) 0.2489(11) 0.3050(11) 0.026(2) Uani 1 1 d . .
C18 C 0.1769(12) 0.3490(11) 0.3944(11) 0.022(2) Uani 1 1 d . .
H18 H 0.124485 0.257716 0.406438 0.026 Uiso 1 1 calc R U
C19 C 0.1194(10) 0.4580(11) 0.4198(11) 0.023(2) Uani 1 1 d . .
C20 C 0.2004(11) 0.6022(9) 0.4033(9) 0.020(2) Uani 1 1 d . .
H20 H 0.162109 0.677156 0.421673 0.023 Uiso 1 1 calc R U
C21 C -0.0365(12) 0.4315(12) 0.4529(11) 0.027(2) Uani 1 1 d . .
H21A H -0.054107 0.523681 0.470186 0.032 Uiso 1 1 calc R U
H21B H -0.109954 0.359489 0.379936 0.032 Uiso 1 1 calc R U
C22 C -0.2177(10) 0.3015(11) 0.5762(11) 0.024(2) Uani 1 1 d . .
H22 H -0.221719 0.274187 0.656298 0.029 Uiso 1 1 calc R U
C23 C -0.2827(12) 0.1532(10) 0.4616(10) 0.022(2) Uani 1 1 d . .
C24 C -0.3039(6) 0.4009(6) 0.5806(7) 0.0528(18) Uani 1 1 d . .
H24A H -0.251149 0.494310 0.645154 0.079 Uiso 1 1 calc R U
H24B H -0.400579 0.354855 0.601186 0.079 Uiso 1 1 calc R U
H24C H -0.315430 0.417343 0.498311 0.079 Uiso 1 1 calc R U
H15A H 0.099(12) 0.865(14) 0.110(12) 0.079 Uiso 1 1 d . U
H7A H 1.098(13) 0.999(16) 0.372(14) 0.079 Uiso 1 1 d . U
H7B H 1.038(11) 1.031(6) 0.461(4) 0.079 Uiso 1 1 d D U
H15B H 0.173(12) 0.856(10) -0.006(9) 0.079 Uiso 1 1 d . U
H8A H 0.845(5) 0.803(8) 0.537(5) 0.079 Uiso 1 1 d D U
H16B H 0.438(10) 1.159(10) 0.011(8) 0.079 Uiso 1 1 d . U
H8B H 0.708(4) 0.830(6) 0.506(7) 0.079 Uiso 1 1 d D U
H16A H 0.435(10) 1.000(6) -0.078(3) 0.079 Uiso 1 1 d D U
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'
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'
Cl Cl 0.1484 0.1585 '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
O10 Gd1 O7 144.3(3) . .
O10 Gd1 O4 123.9(3) . 1_565
O7 Gd1 O4 78.3(3) . 1_565
O10 Gd1 O5 73.6(3) . 1_455
O7 Gd1 O5 142.0(3) . 1_455
O4 Gd1 O5 77.3(3) 1_565 1_455
O10 Gd1 O13 82.0(3) . 1_665
O7 Gd1 O13 73.1(3) . 1_665
O4 Gd1 O13 82.7(3) 1_565 1_665
O5 Gd1 O13 131.2(3) 1_455 1_665
O10 Gd1 O2 91.3(3) . .
O7 Gd1 O2 95.9(3) . .
O4 Gd1 O2 126.6(3) 1_565 .
O5 Gd1 O2 76.3(3) 1_455 .
O13 Gd1 O2 146.8(3) 1_665 .
O10 Gd1 O1 136.0(3) . .
O7 Gd1 O1 72.4(3) . .
O4 Gd1 O1 75.3(2) 1_565 .
O5 Gd1 O1 73.5(3) 1_455 .
O13 Gd1 O1 142.0(3) 1_665 .
O2 Gd1 O1 53.0(3) . .
O10 Gd1 O8 77.4(3) . .
O7 Gd1 O8 71.6(3) . .
O4 Gd1 O8 146.2(3) 1_565 .
O5 Gd1 O8 136.4(3) 1_455 .
O13 Gd1 O8 74.3(3) 1_665 .
O2 Gd1 O8 72.5(3) . .
O1 Gd1 O8 108.8(3) . .
O10 Gd1 C1 114.6(3) . .
O7 Gd1 C1 83.1(3) . .
O4 Gd1 C1 101.4(3) 1_565 .
O5 Gd1 C1 73.8(3) 1_455 .
O13 Gd1 C1 154.5(3) 1_665 .
O2 Gd1 C1 26.3(3) . .
O1 Gd1 C1 26.7(3) . .
O8 Gd1 C1 90.0(3) . .
O10 Gd1 O3 77.4(2) . 1_565
O7 Gd1 O3 112.7(2) . 1_565
O4 Gd1 O3 47.4(2) 1_565 1_565
O5 Gd1 O3 68.8(2) 1_455 1_565
O13 Gd1 O3 64.9(3) 1_665 1_565
O2 Gd1 O3 145.1(3) . 1_565
O1 Gd1 O3 115.9(2) . 1_565
O8 Gd1 O3 134.3(3) . 1_565
C1 Gd1 O3 135.3(3) . 1_565
O10 Gd1 C5 101.4(3) . 1_565
O7 Gd1 C5 94.2(3) . 1_565
O4 Gd1 C5 23.3(3) 1_565 1_565
O5 Gd1 C5 73.3(3) 1_455 1_565
O13 Gd1 C5 71.1(3) 1_665 1_565
O2 Gd1 C5 141.9(3) . 1_565
O1 Gd1 C5 96.2(3) . 1_565
O8 Gd1 C5 145.1(3) . 1_565
C1 Gd1 C5 120.5(3) . 1_565
O3 Gd1 C5 24.2(3) 1_565 1_565
O3 Gd2 O9 124.8(3) 1_565 .
O3 Gd2 O14 75.4(3) 1_565 1_665
O9 Gd2 O14 75.8(3) . 1_665
O3 Gd2 O16 76.6(3) 1_565 .
O9 Gd2 O16 145.4(3) . .
O14 Gd2 O16 138.8(3) 1_665 .
O3 Gd2 O6 82.3(3) 1_565 1_455
O9 Gd2 O6 80.8(3) . 1_455
O14 Gd2 O6 129.0(3) 1_665 1_455
O16 Gd2 O6 75.4(3) . 1_455
O3 Gd2 O11 91.0(3) 1_565 1_565
O9 Gd2 O11 126.9(3) . 1_565
O14 Gd2 O11 78.1(3) 1_665 1_565
O16 Gd2 O11 72.8(3) . 1_565
O6 Gd2 O11 148.2(3) 1_455 1_565
O3 Gd2 O15 143.5(3) 1_565 .
O9 Gd2 O15 78.2(3) . .
O14 Gd2 O15 141.1(3) 1_665 .
O16 Gd2 O15 71.2(4) . .
O6 Gd2 O15 73.6(3) 1_455 .
O11 Gd2 O15 95.4(3) 1_565 .
O3 Gd2 O12 136.9(2) 1_565 1_565
O9 Gd2 O12 75.3(2) . 1_565
O14 Gd2 O12 74.2(3) 1_665 1_565
O16 Gd2 O12 108.7(3) . 1_565
O6 Gd2 O12 140.8(3) 1_455 1_565
O11 Gd2 O12 53.3(3) 1_565 1_565
O15 Gd2 O12 71.5(3) . 1_565
O3 Gd2 C17 115.4(3) 1_565 1_565
O9 Gd2 C17 101.4(3) . 1_565
O14 Gd2 C17 75.6(3) 1_665 1_565
O16 Gd2 C17 90.1(3) . 1_565
O6 Gd2 C17 154.2(3) 1_455 1_565
O11 Gd2 C17 26.8(3) 1_565 1_565
O15 Gd2 C17 81.7(3) . 1_565
O12 Gd2 C17 26.6(2) 1_565 1_565
O3 Gd2 O10 77.6(2) 1_565 .
O9 Gd2 O10 48.0(2) . .
O14 Gd2 O10 67.3(3) 1_665 .
O16 Gd2 O10 133.5(3) . .
O6 Gd2 O10 63.3(3) 1_455 .
O11 Gd2 O10 145.3(3) 1_565 .
O15 Gd2 O10 113.3(3) . .
O12 Gd2 O10 116.6(2) 1_565 .
C17 Gd2 O10 136.1(3) 1_565 .
O3 Gd2 C13 102.3(3) 1_565 .
O9 Gd2 C13 23.4(3) . .
O14 Gd2 C13 72.2(3) 1_665 .
O16 Gd2 C13 143.8(3) . .
O6 Gd2 C13 68.7(3) 1_455 .
O11 Gd2 C13 142.9(3) 1_565 .
O15 Gd2 C13 94.0(3) . .
O12 Gd2 C13 96.7(3) 1_565 .
C17 Gd2 C13 121.2(3) 1_565 .
O10 Gd2 C13 24.8(2) . .
C1 O1 Gd1 91.8(6) . .
C1 O2 Gd1 93.0(6) . .
C5 O3 Gd2 173.5(8) . 1_545
C5 O3 Gd1 81.2(6) . 1_545
Gd2 O3 Gd1 102.3(3) 1_545 1_545
C5 O4 Gd1 106.7(7) . 1_545
C11 O5 Gd1 136.0(7) . 1_655
C11 O6 Gd2 136.2(7) . 1_655
Gd1 O7 H7A 131(10) . .
Gd1 O7 H7B 111(6) . .
H7A O7 H7B 101(10) . .
Gd1 O8 H8A 134(4) . .
Gd1 O8 H8B 99(5) . .
H8A O8 H8B 118(7) . .
C13 O9 Gd2 108.4(7) . .
C13 O10 Gd1 172.6(9) . .
C13 O10 Gd2 82.6(7) . .
Gd1 O10 Gd2 102.7(3) . .
C17 O11 Gd2 95.3(6) . 1_545
C17 O12 Gd2 92.8(6) . 1_545
C23 O13 Gd1 134.1(7) . 1_445
C23 O14 Gd2 134.6(7) . 1_445
Gd2 O15 H15A 129(8) . .
Gd2 O15 H15B 121(7) . .
H15A O15 H15B 105(10) . .
Gd2 O16 H16B 108(5) . .
Gd2 O16 H16A 127(5) . .
H16B O16 H16A 122(7) . .
C10 N1 C9 114.9(9) . .
C10 N1 H1A 108.5 . .
C9 N1 H1A 108.5 . .
C10 N1 H1B 108.5 . .
C9 N1 H1B 108.5 . .
H1A N1 H1B 107.5 . .
C21 N2 C22 111.6(9) . .
C21 N2 H2A 109.3 . .
C22 N2 H2A 109.3 . .
C21 N2 H2B 109.3 . .
C22 N2 H2B 109.3 . .
H2A N2 H2B 108.0 . .
O2 C1 O1 122.2(8) . .
O2 C1 C2 116.3(9) . .
O1 C1 C2 121.3(9) . .
O2 C1 Gd1 60.8(5) . .
O1 C1 Gd1 61.5(5) . .
C2 C1 Gd1 173.2(7) . .
C3 C2 C8 119.9(9) . .
C3 C2 C1 121.7(9) . .
C8 C2 C1 118.0(9) . .
C2 C3 C4 121.0(10) . .
C2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
C3 C4 C6 118.5(9) . .
C3 C4 C5 122.6(9) . .
C6 C4 C5 118.6(9) . .
O4 C5 O3 124.1(10) . .
O4 C5 C4 116.9(10) . .
O3 C5 C4 118.4(9) . .
O4 C5 Gd1 50.0(5) . 1_545
O3 C5 Gd1 74.6(6) . 1_545
C4 C5 Gd1 160.1(7) . 1_545
C7 C6 C4 122.7(9) . .
C7 C6 H6 118.6 . .
C4 C6 H6 118.6 . .
C6 C7 C8 117.4(9) . .
C6 C7 C9 122.3(9) . .
C8 C7 C9 119.6(9) . .
C2 C8 C7 120.3(10) . .
C2 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
N1 C9 C7 115.6(9) . .
N1 C9 H9A 108.4 . .
C7 C9 H9A 108.4 . .
N1 C9 H9B 108.4 . .
C7 C9 H9B 108.4 . .
H9A C9 H9B 107.4 . .
N1 C10 C11 107.8(9) . .
N1 C10 C12 110.0(9) . .
C11 C10 C12 113.7(8) . .
N1 C10 H10 108.4 . .
C11 C10 H10 108.4 . .
C12 C10 H10 108.4 . .
O5 C11 O6 126.3(10) . .
O5 C11 C10 117.0(9) . .
O6 C11 C10 116.6(9) . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O9 C13 O10 120.1(10) . .
O9 C13 C14 118.7(9) . .
O10 C13 C14 121.2(9) . .
O9 C13 Gd2 48.2(5) . .
O10 C13 Gd2 72.6(6) . .
C14 C13 Gd2 163.7(7) . .
C20 C14 C15 121.4(9) . .
C20 C14 C13 118.8(9) . .
C15 C14 C13 119.0(9) . .
C14 C15 C16 117.8(10) . .
C14 C15 H15 121.1 . .
C16 C15 H15 121.1 . .
C18 C16 C15 120.6(9) . .
C18 C16 C17 121.2(9) . .
C15 C16 C17 117.8(9) . .
O12 C17 O11 118.4(10) . .
O12 C17 C16 119.8(9) . .
O11 C17 C16 121.8(9) . .
O12 C17 Gd2 60.6(5) . 1_545
O11 C17 Gd2 57.9(5) . 1_545
C16 C17 Gd2 175.8(8) . 1_545
C19 C18 C16 120.9(9) . .
C19 C18 H18 119.6 . .
C16 C18 H18 119.6 . .
C18 C19 C20 120.5(9) . .
C18 C19 C21 122.6(8) . .
C20 C19 C21 116.7(9) . .
C14 C20 C19 118.7(9) . .
C14 C20 H20 120.6 . .
C19 C20 H20 120.6 . .
N2 C21 C19 111.3(9) . .
N2 C21 H21A 109.4 . .
C19 C21 H21A 109.4 . .
N2 C21 H21B 109.4 . .
C19 C21 H21B 109.4 . .
H21A C21 H21B 108.0 . .
C24 C22 N2 113.4(8) . .
C24 C22 C23 113.9(8) . .
N2 C22 C23 107.0(8) . .
C24 C22 H22 107.4 . .
N2 C22 H22 107.4 . .
C23 C22 H22 107.4 . .
O13 C23 O14 127.3(9) . .
O13 C23 C22 115.8(9) . .
O14 C23 C22 116.7(9) . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O10 2.310(8) .
Gd1 O7 2.386(7) .
Gd1 O4 2.397(7) 1_565
Gd1 O5 2.416(8) 1_455
Gd1 O13 2.434(8) 1_665
Gd1 O2 2.439(7) .
Gd1 O1 2.453(7) .
Gd1 O8 2.469(8) .
Gd1 C1 2.791(8) .
Gd1 O3 2.925(8) 1_565
Gd1 C5 2.998(10) 1_565
Gd2 O3 2.311(7) 1_565
Gd2 O9 2.378(7) .
Gd2 O14 2.392(8) 1_665
Gd2 O16 2.400(9) .
Gd2 O6 2.406(8) 1_455
Gd2 O11 2.414(7) 1_565
Gd2 O15 2.454(8) .
Gd2 O12 2.475(7) 1_565
Gd2 C17 2.837(11) 1_565
Gd2 O10 2.913(9) .
Gd2 C13 3.027(11) .
O1 C1 1.256(11) .
O2 C1 1.236(13) .
O3 C5 1.244(13) .
O4 C5 1.238(13) .
O5 C11 1.258(13) .
O6 C11 1.274(13) .
O7 H7A 0.69(11) .
O7 H7B 0.8600(15) .
O8 H8A 0.8600(15) .
O8 H8B 0.8600(15) .
O9 C13 1.268(12) .
O10 C13 1.278(13) .
O11 C17 1.285(13) .
O12 C17 1.271(11) .
O13 C23 1.234(13) .
O14 C23 1.239(14) .
O15 H15A 0.97(10) .
O15 H15B 0.90(10) .
O16 H16B 1.00(9) .
O16 H16A 0.8600(15) .
N1 C10 1.487(14) .
N1 C9 1.490(14) .
N1 H1A 0.8900 .
N1 H1B 0.8900 .
N2 C21 1.504(14) .
N2 C22 1.512(11) .
N2 H2A 0.8900 .
N2 H2B 0.8900 .
C1 C2 1.522(12) .
C2 C3 1.331(14) .
C2 C8 1.412(15) .
C3 C4 1.367(14) .
C3 H3 0.9300 .
C4 C6 1.431(13) .
C4 C5 1.542(13) .
C6 C7 1.313(14) .
C6 H6 0.9300 .
C7 C8 1.418(13) .
C7 C9 1.499(14) .
C8 H8 0.9300 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.494(16) .
C10 C12 1.506(14) .
C10 H10 0.9800 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.459(14) .
C14 C20 1.368(14) .
C14 C15 1.412(13) .
C15 C16 1.448(12) .
C15 H15 0.9300 .
C16 C18 1.366(15) .
C16 C17 1.473(14) .
C18 C19 1.364(14) .
C18 H18 0.9300 .
C19 C20 1.454(12) .
C19 C21 1.523(14) .
C20 H20 0.9300 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C24 1.497(12) .
C22 C23 1.573(13) .
C22 H22 0.9800 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
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
_geom_hbond_publ_flag
N2 H2B Cl1 0.89 2.41 3.209(10) 148.9 . yes
N2 H2A Cl2 0.89 2.19 3.071(9) 172.6 . yes
O8 H8A O18 0.8600(15) 2.01(3) 2.800(11) 152(6) . yes
N1 H1A Cl1 0.89 2.25 3.129(9) 168.6 1_654 yes
N1 H1B Cl2 0.89 2.41 3.210(10) 149.6 1_654 yes
O7 H7B Cl1 0.8600(15) 2.40(3) 3.234(9) 162(8) 1_665 yes
O7 H7A O12 0.69(11) 2.08(12) 2.764(10) 172(15) 1_665 yes
O15 H15B Cl2 0.90(10) 2.37(10) 3.216(9) 157(8) 1_554 yes
O15 H15A O1 0.97(10) 1.81(11) 2.744(11) 162(11) 1_455 yes
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
Gd1 O2 C1 O1 -2.9(11) . .
Gd1 O2 C1 C2 173.1(8) . .
Gd1 O1 C1 O2 2.8(11) . .
Gd1 O1 C1 C2 -172.9(8) . .
O2 C1 C2 C3 8.3(16) . .
O1 C1 C2 C3 -175.7(11) . .
O2 C1 C2 C8 -165.4(10) . .
O1 C1 C2 C8 10.5(15) . .
C8 C2 C3 C4 0.6(17) . .
C1 C2 C3 C4 -173.0(10) . .
C2 C3 C4 C6 -1.4(16) . .
C2 C3 C4 C5 172.2(10) . .
Gd1 O4 C5 O3 -9.1(13) 1_545 .
Gd1 O4 C5 C4 161.9(7) 1_545 .
Gd1 O3 C5 O4 7.2(11) 1_545 .
Gd1 O3 C5 C4 -163.6(9) 1_545 .
C3 C4 C5 O4 -157.7(11) . .
C6 C4 C5 O4 15.9(14) . .
C3 C4 C5 O3 13.8(16) . .
C6 C4 C5 O3 -172.6(11) . .
C3 C4 C5 Gd1 -113(2) . 1_545
C6 C4 C5 Gd1 60(2) . 1_545
C3 C4 C6 C7 -1.3(16) . .
C5 C4 C6 C7 -175.1(10) . .
C4 C6 C7 C8 4.4(16) . .
C4 C6 C7 C9 174.9(10) . .
C3 C2 C8 C7 2.7(17) . .
C1 C2 C8 C7 176.6(9) . .
C6 C7 C8 C2 -5.1(16) . .
C9 C7 C8 C2 -175.9(10) . .
C10 N1 C9 C7 160.8(9) . .
C6 C7 C9 N1 131.7(11) . .
C8 C7 C9 N1 -57.9(13) . .
C9 N1 C10 C11 -65.6(12) . .
C9 N1 C10 C12 170.0(8) . .
Gd1 O5 C11 O6 29.1(16) 1_655 .
Gd1 O5 C11 C10 -148.2(8) 1_655 .
Gd2 O6 C11 O5 8.4(17) 1_655 .
Gd2 O6 C11 C10 -174.4(7) 1_655 .
N1 C10 C11 O5 140.0(10) . .
C12 C10 C11 O5 -97.7(11) . .
N1 C10 C11 O6 -37.4(13) . .
C12 C10 C11 O6 84.8(11) . .
Gd2 O9 C13 O10 11.5(13) . .
Gd2 O9 C13 C14 -168.1(8) . .
Gd2 O10 C13 O9 -9.0(10) . .
Gd2 O10 C13 C14 170.6(10) . .
O9 C13 C14 C20 -9.3(15) . .
O10 C13 C14 C20 171.1(11) . .
Gd2 C13 C14 C20 -43(3) . .
O9 C13 C14 C15 160.9(10) . .
O10 C13 C14 C15 -18.7(16) . .
Gd2 C13 C14 C15 128(2) . .
C20 C14 C15 C16 3.3(15) . .
C13 C14 C15 C16 -166.7(9) . .
C14 C15 C16 C18 -3.2(16) . .
C14 C15 C16 C17 169.6(9) . .
Gd2 O12 C17 O11 -4.4(11) 1_545 .
Gd2 O12 C17 C16 175.2(9) 1_545 .
Gd2 O11 C17 O12 4.6(11) 1_545 .
Gd2 O11 C17 C16 -175.1(9) 1_545 .
C18 C16 C17 O12 -12.7(17) . .
C15 C16 C17 O12 174.5(10) . .
C18 C16 C17 O11 167.0(11) . .
C15 C16 C17 O11 -5.8(17) . .
C15 C16 C18 C19 2.0(17) . .
C17 C16 C18 C19 -170.6(11) . .
C16 C18 C19 C20 -0.8(17) . .
C16 C18 C19 C21 172.8(10) . .
C15 C14 C20 C19 -2.2(15) . .
C13 C14 C20 C19 167.8(9) . .
C18 C19 C20 C14 0.9(16) . .
C21 C19 C20 C14 -173.1(10) . .
C22 N2 C21 C19 -161.1(8) . .
C18 C19 C21 N2 57.2(14) . .
C20 C19 C21 N2 -129.0(10) . .
C21 N2 C22 C24 -57.6(10) . .
C21 N2 C22 C23 68.9(11) . .
Gd1 O13 C23 O14 5.3(18) 1_445 .
Gd1 O13 C23 C22 -179.0(7) 1_445 .
Gd2 O14 C23 O13 -44.8(17) 1_445 .
Gd2 O14 C23 C22 139.5(8) 1_445 .
C24 C22 C23 O13 162.7(9) . .
N2 C22 C23 O13 36.5(13) . .
C24 C22 C23 O14 -21.1(13) . .
N2 C22 C23 O14 -147.3(10) . .
