#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:04:00 +0100 (jue 07 de nov de 2019) $
#$Revision: 224177 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/95/7049548.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_7049548
loop_
_publ_author_name
'Biswas, Sourav'
'Kumar, Pawan'
'Swain, Abinash'
'Gupta, Tulika'
'Kalita, Pankaj'
'Kundu, Subrata'
'Rajaraman, Gopalan'
'Chandrasekhar, Vadapalli'
_publ_section_title
;
 Phosphonate-assisted tetranuclear lanthanide assemblies: observation of
 the toroidic ground state in the TbIII analogue.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6421
_journal_page_last               6434
_journal_paper_doi               10.1039/c9dt00592g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C28 H34 F3 Gd2 N5 O10 P, Cl, C H4 O'
_chemical_formula_sum            'C29 H38 Cl F3 Gd2 N5 O11 P'
_chemical_formula_weight         1070.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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_date             2019-03-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-03-29 deposited with the CCDC.    2019-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                112.258(5)
_cell_angle_beta                 99.430(5)
_cell_angle_gamma                108.876(5)
_cell_formula_units_Z            2
_cell_length_a                   12.294(5)
_cell_length_b                   12.897(5)
_cell_length_c                   14.668(5)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.39
_cell_volume                     1924.7(13)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23430
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         4.120
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.601
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.0623 before and 0.0480 after correction. The Ratio of minimum to maximum transmission is 0.8609. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         6780
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0334P)²+2.7285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0695
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5670
_reflns_number_total             6780
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00592g2.cif
_cod_data_source_block           complex3_sq
_cod_depositor_comments
'Adding full bibliography for 7049546--7049548.cif.'
_cod_database_code               7049548
_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.
;
_shelx_estimated_absorpt_t_max   0.738
_shelx_estimated_absorpt_t_min   0.672
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H13 of O13, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H19 of O19, H12 of O12, H26 of O26
2. Restrained distances
 O19-H19
 0.87 with sigma of 0.01
 C29-H19
 1.909152 with sigma of 0.02
 Gd1-H19
 2.930386 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C4(H4A,H4B)
3.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C9(H9), C20(H20), C11(H11), C14(H14), C17(H17), C10(H10), C21(H21),
 C16(H16)
3.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C24(H24A,H24B,H24C), C29(H29A,H29B,
 H29C), C31(H31A,H31B,H31C)
3.d Idealised tetrahedral OH refined as rotating group:
 O26(H26)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Gd1 Gd 0.44145(2) 0.48700(2) 0.67766(2) 0.01828(7) Uani 1 1 d D
Gd2 Gd 0.74474(2) 0.70567(2) 0.64875(2) 0.01855(7) Uani 1 1 d .
P003 P 0.56810(10) 0.38808(10) 0.47246(9) 0.0184(2) Uani 1 1 d .
Cl1 Cl 0.73225(12) 0.88147(13) 0.97989(10) 0.0494(4) Uani 1 1 d .
O16 O 0.4665(2) 0.3462(3) 0.3713(2) 0.0198(6) Uani 1 1 d .
O18 O 0.5213(2) 0.3879(3) 0.5610(2) 0.0207(7) Uani 1 1 d .
O17 O 0.6592(2) 0.5177(3) 0.4970(2) 0.0205(7) Uani 1 1 d .
O12 O 0.8727(3) 0.7006(3) 0.5397(2) 0.0250(7) Uani 1 1 d .
H12 H 0.843(5) 0.645(5) 0.489(4) 0.037 Uiso 1 1 d R
O15 O 0.2379(2) 0.4644(3) 0.6569(2) 0.0230(7) Uani 1 1 d .
O14 O 0.6718(2) 0.6015(3) 0.7457(2) 0.0204(7) Uani 1 1 d .
O19 O 0.4868(3) 0.6709(3) 0.8340(2) 0.0274(7) Uani 1 1 d D
H19 H 0.5594(14) 0.730(2) 0.863(3) 0.041 Uiso 1 1 d DR
O20 O 0.6754(3) 0.7344(3) 0.4015(2) 0.0267(7) Uani 1 1 d .
O13 O 0.7685(3) 0.8894(3) 0.7900(3) 0.0312(8) Uani 1 1 d .
H13 H 0.762(5) 0.897(5) 0.847(4) 0.037 Uiso 1 1 d R
O21 O 0.7181(3) 0.8344(3) 0.5752(2) 0.0252(7) Uani 1 1 d .
N2 N 0.9071(3) 0.6971(3) 0.7786(3) 0.0217(8) Uani 1 1 d .
N3 N 0.6919(3) 0.4884(3) 0.8330(3) 0.0223(8) Uani 1 1 d .
F00H F 0.7013(4) 1.0250(3) 0.5536(3) 0.0711(11) Uani 1 1 d .
C25 C 0.6430(4) 0.2847(4) 0.4472(4) 0.0264(10) Uani 1 1 d .
N4 N 0.5664(3) 0.4516(3) 0.8118(3) 0.0205(8) Uani 1 1 d .
N5 N 0.3410(3) 0.4116(3) 0.7957(3) 0.0217(8) Uani 1 1 d .
C26 C 0.5536(5) 0.1584(5) 0.4277(4) 0.0408(13) Uani 1 1 d .
H26A H 0.533771 0.165395 0.491175 0.061 Uiso 1 1 calc GR
H26B H 0.590438 0.099744 0.408244 0.061 Uiso 1 1 calc GR
H26C H 0.479094 0.129038 0.370988 0.061 Uiso 1 1 calc GR
N1 N 0.9724(3) 0.8837(3) 0.7257(3) 0.0257(9) Uani 1 1 d .
C22 C 0.0529(4) 0.4101(5) 0.6967(4) 0.0299(11) Uani 1 1 d .
H22 H 0.015130 0.431665 0.649178 0.036 Uiso 1 1 calc R
C27 C 0.6851(5) 0.2720(5) 0.3530(4) 0.0397(13) Uani 1 1 d .
H27A H 0.614679 0.238467 0.291304 0.060 Uiso 1 1 calc GR
H27B H 0.725361 0.216043 0.341287 0.060 Uiso 1 1 calc GR
H27C H 0.742392 0.353343 0.365873 0.060 Uiso 1 1 calc GR
C24 C 0.7528(5) 0.3382(5) 0.5446(4) 0.0448(14) Uani 1 1 d .
H24A H 0.810918 0.418508 0.556227 0.067 Uiso 1 1 calc GR
H24B H 0.792139 0.281489 0.534336 0.067 Uiso 1 1 calc GR
H24C H 0.725364 0.348568 0.605216 0.067 Uiso 1 1 calc GR
C9 C 1.1115(4) 0.7577(4) 0.8771(3) 0.0274(11) Uani 1 1 d .
H9 H 1.195965 0.806220 0.895493 0.033 Uiso 1 1 calc R
C12 C 0.8693(4) 0.6265(4) 0.8252(3) 0.0193(9) Uani 1 1 d .
F00T F 0.6591(5) 0.9276(4) 0.3894(3) 0.0949(16) Uani 1 1 d .
C30 C 0.7019(4) 0.8240(4) 0.4852(4) 0.0223(10) Uani 1 1 d .
C23 C 0.1704(4) 0.4251(4) 0.7098(3) 0.0230(10) Uani 1 1 d .
C20 C 0.0360(4) 0.3304(4) 0.8221(4) 0.0289(11) Uani 1 1 d .
H20 H -0.011335 0.298217 0.858171 0.035 Uiso 1 1 calc R
C13 C 0.7344(4) 0.5671(4) 0.7974(3) 0.0202(10) Uani 1 1 d .
C11 C 0.9483(4) 0.6153(4) 0.8954(3) 0.0238(10) Uani 1 1 d .
H11 H 0.918402 0.562807 0.925229 0.029 Uiso 1 1 calc R
C18 C 0.1568(4) 0.3448(4) 0.8396(3) 0.0239(10) Uani 1 1 d .
C29 C 0.4094(4) 0.7098(5) 0.8887(4) 0.0410(13) Uani 1 1 d D
H29A H 0.325364 0.666362 0.841275 0.061 Uiso 1 1 calc GR
H29B H 0.436161 0.799073 0.915015 0.061 Uiso 1 1 calc GR
H29C H 0.413783 0.690436 0.947371 0.061 Uiso 1 1 calc GR
F011 F 0.8385(4) 1.0032(4) 0.4882(4) 0.0922(15) Uani 1 1 d .
C14 C 0.5226(4) 0.4055(4) 0.8681(3) 0.0236(10) Uani 1 1 d .
H14 H 0.570908 0.389082 0.913649 0.028 Uiso 1 1 calc R
C8 C 1.0268(4) 0.7627(4) 0.8049(3) 0.0236(10) Uani 1 1 d .
C19 C 0.2245(4) 0.3937(4) 0.7837(3) 0.0228(10) Uani 1 1 d .
C15 C 0.3947(4) 0.3789(4) 0.8595(3) 0.0230(10) Uani 1 1 d .
C3 C 0.9641(4) 0.8058(4) 0.5429(4) 0.0301(11) Uani 1 1 d .
H3A H 0.934550 0.817661 0.482304 0.036 Uiso 1 1 calc R
H3B H 1.038637 0.792543 0.539848 0.036 Uiso 1 1 calc R
C17 C 0.2187(4) 0.3139(4) 0.9076(3) 0.0273(11) Uani 1 1 d .
H17 H 0.178897 0.282864 0.948151 0.033 Uiso 1 1 calc R
C10 C 1.0718(4) 0.6820(4) 0.9215(4) 0.0300(11) Uani 1 1 d .
H10 H 1.128416 0.675722 0.969288 0.036 Uiso 1 1 calc R
C21 C -0.0131(4) 0.3630(5) 0.7528(4) 0.0314(11) Uani 1 1 d .
H21 H -0.094795 0.353658 0.742007 0.038 Uiso 1 1 calc R
C5 C 1.0645(4) 0.8407(5) 0.7525(4) 0.0299(11) Uani 1 1 d .
H5A H 1.142309 0.913146 0.799223 0.036 Uiso 1 1 calc R
H5B H 1.078035 0.792362 0.688208 0.036 Uiso 1 1 calc R
C6 C 0.8658(5) 1.0034(4) 0.8137(4) 0.0368(12) Uani 1 1 d .
H6A H 0.873624 1.069578 0.880489 0.044 Uiso 1 1 calc R
H6B H 0.847941 1.027471 0.758311 0.044 Uiso 1 1 calc R
C28 C 0.7217(5) 0.9453(5) 0.4793(4) 0.0377(13) Uani 1 1 d .
C7 C 0.9826(4) 0.9886(4) 0.8214(4) 0.0360(12) Uani 1 1 d .
H7A H 1.048228 1.065843 0.832923 0.043 Uiso 1 1 calc R
H7B H 1.004864 0.974425 0.882249 0.043 Uiso 1 1 calc R
C4 C 0.9927(4) 0.9209(4) 0.6449(4) 0.0325(12) Uani 1 1 d .
H4A H 1.078321 0.980752 0.667489 0.039 Uiso 1 1 calc R
H4B H 0.939524 0.961425 0.633436 0.039 Uiso 1 1 calc R
C16 C 0.3356(4) 0.3283(4) 0.9157(3) 0.0266(11) Uani 1 1 d .
H16 H 0.376012 0.303956 0.959332 0.032 Uiso 1 1 calc R
O26 O 1.2514(4) 0.6918(4) 1.1260(3) 0.0581(11) Uani 1 1 d .
H26 H 1.264934 0.633516 1.130010 0.087 Uiso 1 1 calc GR
C31 C 1.3224(6) 0.8008(6) 1.2177(6) 0.074(2) Uani 1 1 d .
H31A H 1.322086 0.871295 1.207168 0.111 Uiso 1 1 calc GR
H31B H 1.406009 0.808786 1.236862 0.111 Uiso 1 1 calc GR
H31C H 1.289122 0.798954 1.273684 0.111 Uiso 1 1 calc GR
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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
O16 Gd1 P003 28.47(7) 2_666 2_666
O16 Gd1 O17 56.91(9) 2_666 2_666
O16 Gd1 O14 63.00(9) 2_666 .
O16 Gd1 N4 122.66(10) 2_666 .
O16 Gd1 N5 150.96(10) 2_666 .
O18 Gd1 P003 79.49(8) . 2_666
O18 Gd1 O16 81.43(10) . 2_666
O18 Gd1 O17 75.16(10) . 2_666
O18 Gd1 O15 129.98(10) . .
O18 Gd1 O14 70.26(10) . .
O18 Gd1 O19 144.70(10) . .
O18 Gd1 O20 69.82(10) . 2_666
O18 Gd1 N4 87.31(11) . .
O18 Gd1 N5 126.94(11) . .
O17 Gd1 P003 28.70(7) 2_666 2_666
O15 Gd1 P003 83.77(7) . 2_666
O15 Gd1 O16 104.19(9) . 2_666
O15 Gd1 O17 68.10(9) . 2_666
O15 Gd1 O14 156.32(10) . .
O15 Gd1 O19 83.17(10) . .
O15 Gd1 O20 76.62(10) . 2_666
O15 Gd1 N4 124.87(10) . .
O15 Gd1 N5 64.23(11) . .
O14 Gd1 P003 89.34(7) . 2_666
O14 Gd1 O17 113.48(9) . 2_666
O14 Gd1 N4 60.28(10) . .
O14 Gd1 N5 116.52(10) . .
O19 Gd1 P003 95.00(9) . 2_666
O19 Gd1 O16 78.08(10) . 2_666
O19 Gd1 O17 115.22(10) . 2_666
O19 Gd1 O14 74.87(10) . .
O19 Gd1 O20 139.78(10) . 2_666
O19 Gd1 N4 80.10(11) . .
O19 Gd1 N5 74.21(11) . .
O20 Gd1 P003 116.53(8) 2_666 2_666
O20 Gd1 O16 140.40(10) 2_666 2_666
O20 Gd1 O17 88.94(10) 2_666 2_666
O20 Gd1 O14 126.34(10) 2_666 .
O20 Gd1 N4 83.52(11) 2_666 .
O20 Gd1 N5 65.74(11) 2_666 .
N4 Gd1 P003 149.53(8) . 2_666
N4 Gd1 O17 162.41(10) . 2_666
N4 Gd1 N5 60.70(11) . .
N5 Gd1 P003 146.97(8) . 2_666
N5 Gd1 O17 129.73(10) . 2_666
O16 Gd2 O12 137.89(10) 2_666 .
O16 Gd2 N2 129.64(10) 2_666 .
O16 Gd2 N1 147.62(11) 2_666 .
O17 Gd2 O16 80.63(10) . 2_666
O17 Gd2 O12 68.68(10) . .
O17 Gd2 O14 90.36(10) . .
O17 Gd2 O13 162.18(11) . .
O17 Gd2 O21 99.02(10) . .
O17 Gd2 N2 107.68(11) . .
O17 Gd2 N1 128.01(11) . .
O12 Gd2 N2 88.02(11) . .
O12 Gd2 N1 60.49(11) . .
O14 Gd2 O16 66.83(9) . 2_666
O14 Gd2 O12 138.20(11) . .
O14 Gd2 N2 63.61(10) . .
O14 Gd2 N1 120.44(11) . .
O13 Gd2 O16 82.06(10) . 2_666
O13 Gd2 O12 123.66(11) . .
O13 Gd2 O14 86.67(11) . .
O13 Gd2 N2 86.69(12) . .
O13 Gd2 N1 67.75(11) . .
O21 Gd2 O16 81.71(10) . 2_666
O21 Gd2 O12 75.67(11) . .
O21 Gd2 O14 145.24(10) . .
O21 Gd2 O13 74.26(12) . .
O21 Gd2 N2 141.04(11) . .
O21 Gd2 N1 79.14(11) . .
N2 Gd2 N1 62.13(11) . .
O16 P003 Gd1 50.47(11) . 2_666
O16 P003 C25 109.41(19) . .
O18 P003 Gd1 136.34(12) . 2_666
O18 P003 O16 113.19(16) . .
O18 P003 O17 112.69(17) . .
O18 P003 C25 107.69(19) . .
O17 P003 Gd1 54.83(11) . 2_666
O17 P003 O16 104.69(16) . .
O17 P003 C25 109.10(19) . .
C25 P003 Gd1 115.93(15) . 2_666
Gd2 O16 Gd1 112.55(11) 2_666 2_666
P003 O16 Gd1 101.07(14) . 2_666
P003 O16 Gd2 126.10(16) . 2_666
P003 O18 Gd1 143.43(17) . .
Gd2 O17 Gd1 117.89(12) . 2_666
P003 O17 Gd1 96.47(13) . 2_666
P003 O17 Gd2 131.31(16) . .
Gd2 O12 H12 112(4) . .
C3 O12 Gd2 126.1(3) . .
C3 O12 H12 116(4) . .
C23 O15 Gd1 124.6(3) . .
Gd2 O14 Gd1 111.71(10) . .
C13 O14 Gd1 119.1(2) . .
C13 O14 Gd2 124.7(2) . .
Gd1 O19 H19 119.7(13) . .
C29 O19 Gd1 131.0(3) . .
C29 O19 H19 109.0(14) . .
C30 O20 Gd1 137.0(3) . 2_666
Gd2 O13 H13 126(4) . .
C6 O13 Gd2 118.3(3) . .
C6 O13 H13 105(4) . .
C30 O21 Gd2 133.2(3) . .
C12 N2 Gd2 118.3(3) . .
C8 N2 Gd2 123.4(3) . .
C8 N2 C12 118.2(4) . .
C13 N3 N4 109.7(3) . .
C26 C25 P003 108.5(3) . .
C26 C25 C24 109.5(4) . .
C27 C25 P003 111.2(3) . .
C27 C25 C26 109.7(4) . .
C27 C25 C24 109.9(4) . .
C24 C25 P003 107.9(3) . .
N3 N4 Gd1 121.6(2) . .
C14 N4 Gd1 124.1(3) . .
C14 N4 N3 114.3(3) . .
C19 N5 Gd1 117.5(3) . .
C15 N5 Gd1 123.2(3) . .
C15 N5 C19 119.1(4) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C5 N1 Gd2 112.3(3) . .
C5 N1 C7 108.7(4) . .
C7 N1 Gd2 108.3(3) . .
C4 N1 Gd2 107.2(3) . .
C4 N1 C5 108.9(4) . .
C4 N1 C7 111.4(4) . .
C23 C22 H22 119.6 . .
C23 C22 C21 120.8(4) . .
C21 C22 H22 119.6 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 C24 H24A 109.5 . .
C25 C24 H24B 109.5 . .
C25 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C8 C9 H9 120.3 . .
C10 C9 H9 120.3 . .
C10 C9 C8 119.5(4) . .
N2 C12 C13 113.4(4) . .
N2 C12 C11 122.9(4) . .
C11 C12 C13 123.6(4) . .
O20 C30 O21 130.8(4) . .
O20 C30 C28 114.8(4) . .
O21 C30 C28 114.3(4) . .
O15 C23 C22 124.7(4) . .
O15 C23 C19 117.5(4) . .
C22 C23 C19 117.8(4) . .
C18 C20 H20 120.2 . .
C21 C20 H20 120.2 . .
C21 C20 C18 119.5(4) . .
O14 C13 N3 126.4(4) . .
O14 C13 C12 117.5(4) . .
N3 C13 C12 116.0(4) . .
C12 C11 H11 120.6 . .
C12 C11 C10 118.7(4) . .
C10 C11 H11 120.6 . .
C20 C18 C19 118.3(4) . .
C20 C18 C17 125.7(4) . .
C17 C18 C19 116.0(4) . .
O19 C29 H29A 109.5 . .
O19 C29 H29B 109.5 . .
O19 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N4 C14 H14 121.3 . .
N4 C14 C15 117.4(4) . .
C15 C14 H14 121.3 . .
N2 C8 C9 121.7(4) . .
N2 C8 C5 116.4(4) . .
C9 C8 C5 121.9(4) . .
N5 C19 C23 116.1(4) . .
N5 C19 C18 122.6(4) . .
C18 C19 C23 121.2(4) . .
N5 C15 C14 114.1(4) . .
N5 C15 C16 122.5(4) . .
C16 C15 C14 123.3(4) . .
O12 C3 H3A 109.9 . .
O12 C3 H3B 109.9 . .
O12 C3 C4 108.8(4) . .
H3A C3 H3B 108.3 . .
C4 C3 H3A 109.9 . .
C4 C3 H3B 109.9 . .
C18 C17 H17 119.7 . .
C16 C17 C18 120.5(4) . .
C16 C17 H17 119.7 . .
C9 C10 C11 118.9(4) . .
C9 C10 H10 120.6 . .
C11 C10 H10 120.6 . .
C22 C21 H21 118.8 . .
C20 C21 C22 122.4(4) . .
C20 C21 H21 118.8 . .
N1 C5 C8 112.0(4) . .
N1 C5 H5A 109.2 . .
N1 C5 H5B 109.2 . .
C8 C5 H5A 109.2 . .
C8 C5 H5B 109.2 . .
H5A C5 H5B 107.9 . .
O13 C6 H6A 109.7 . .
O13 C6 H6B 109.7 . .
O13 C6 C7 109.7(4) . .
H6A C6 H6B 108.2 . .
C7 C6 H6A 109.7 . .
C7 C6 H6B 109.7 . .
F00H C28 C30 114.6(4) . .
F00H C28 F011 105.7(5) . .
F00T C28 F00H 108.8(5) . .
F00T C28 C30 113.1(4) . .
F00T C28 F011 104.6(5) . .
F011 C28 C30 109.2(4) . .
N1 C7 C6 111.8(4) . .
N1 C7 H7A 109.3 . .
N1 C7 H7B 109.3 . .
C6 C7 H7A 109.3 . .
C6 C7 H7B 109.3 . .
H7A C7 H7B 107.9 . .
N1 C4 C3 109.3(4) . .
N1 C4 H4A 109.8 . .
N1 C4 H4B 109.8 . .
C3 C4 H4A 109.8 . .
C3 C4 H4B 109.8 . .
H4A C4 H4B 108.3 . .
C15 C16 H16 120.4 . .
C17 C16 C15 119.2(4) . .
C17 C16 H16 120.4 . .
C31 O26 H26 109.5 . .
O26 C31 H31A 109.5 . .
O26 C31 H31B 109.5 . .
O26 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 P003 3.1911(14) 2_666
Gd1 O16 2.508(3) 2_666
Gd1 O18 2.287(3) .
Gd1 O17 2.625(3) 2_666
Gd1 O15 2.377(3) .
Gd1 O14 2.540(3) .
Gd1 O19 2.408(3) .
Gd1 O20 2.419(3) 2_666
Gd1 N4 2.566(4) .
Gd1 N5 2.582(4) .
Gd2 O16 2.399(3) 2_666
Gd2 O17 2.331(3) .
Gd2 O12 2.418(3) .
Gd2 O14 2.391(3) .
Gd2 O13 2.372(3) .
Gd2 O21 2.371(3) .
Gd2 N2 2.585(4) .
Gd2 N1 2.688(4) .
P003 O16 1.550(3) .
P003 O18 1.505(3) .
P003 O17 1.542(3) .
P003 C25 1.814(4) .
O12 H12 0.74(5) .
O12 C3 1.433(5) .
O15 C23 1.336(5) .
O14 C13 1.284(5) .
O19 H19 0.864(9) .
O19 C29 1.434(6) .
O20 C30 1.225(5) .
O13 H13 0.83(5) .
O13 C6 1.433(6) .
O21 C30 1.250(5) .
N2 C12 1.347(5) .
N2 C8 1.338(5) .
N3 N4 1.400(5) .
N3 C13 1.313(5) .
F00H C28 1.309(6) .
C25 C26 1.526(7) .
C25 C27 1.524(6) .
C25 C24 1.535(7) .
N4 C14 1.278(5) .
N5 C19 1.345(5) .
N5 C15 1.328(5) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
N1 C5 1.473(6) .
N1 C7 1.488(6) .
N1 C4 1.465(6) .
C22 H22 0.9500 .
C22 C23 1.365(6) .
C22 C21 1.408(6) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C9 H9 0.9500 .
C9 C8 1.394(6) .
C9 C10 1.376(6) .
C12 C13 1.491(6) .
C12 C11 1.378(6) .
F00T C28 1.307(6) .
C30 C28 1.541(7) .
C23 C19 1.432(6) .
C20 H20 0.9500 .
C20 C18 1.403(6) .
C20 C21 1.364(7) .
C11 H11 0.9500 .
C11 C10 1.381(6) .
C18 C19 1.428(6) .
C18 C17 1.407(6) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
F011 C28 1.345(6) .
C14 H14 0.9500 .
C14 C15 1.469(6) .
C8 C5 1.489(6) .
C15 C16 1.390(6) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C3 C4 1.541(7) .
C17 H17 0.9500 .
C17 C16 1.368(6) .
C10 H10 0.9500 .
C21 H21 0.9500 .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C6 C7 1.500(7) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C16 H16 0.9500 .
O26 H26 0.8400 .
O26 C31 1.391(7) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
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
O12 H12 O15 0.74(5) 1.91(5) 2.624(4) 164(6) 2_666 yes
O26 H26 N3 0.84 2.03 2.866(5) 170.0 2_767 yes
