#------------------------------------------------------------------------------
#$Date: 2024-05-05 05:38:02 +0300 (Sun, 05 May 2024) $
#$Revision: 291608 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/54/7715477.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_7715477
loop_
_publ_author_name
'Singh, Vaibhav'
'Suresh, Lakshmi Thachanadan'
'Sutter, Jean-Pascal'
'Bar, Arun Kumar'
_publ_section_title
;
 Selective fluoride sensing by a novel series of lanthanide-based
 one-dimensional coordination polymers through intramolecular proton
 transfer.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7436
_journal_page_last               7449
_journal_paper_doi               10.1039/d4dt00598h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C41 H34 Gd N6 O8 P'
_chemical_formula_sum            'C41 H34 Gd N6 O8 P'
_chemical_formula_weight         926.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-21
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-12-02 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.4530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0840(4)
_cell_length_b                   14.9967(3)
_cell_length_c                   16.1977(4)
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.61
_cell_volume                     3765.76(15)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0390
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            67528
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.108
_diffrn_reflns_theta_min         1.889
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.867
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1414 before and 0.0507 after correction.
The Ratio of minimum to maximum transmission is 0.9312.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_description       plate
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.869
_refine_diff_density_min         -1.763
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         8315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0233P)²+5.6316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0576
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7648
_reflns_number_total             8315
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00598h2.cif
_cod_data_source_block           mo_vs178b_p_chcl3_0m
_cod_depositor_comments
'Adding full bibliography for 7715474--7715479.cif.'
_cod_database_code               7715477
_shelx_shelxl_version_number     2019/1
_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.
;
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(Gd1) = Uanis(O6)
Uanis(O6) = Uanis(N6)
Uanis(O5) = Uanis(N6)
2.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C25(H25), C6(H6), C35(H35), C5(H5), C16(H16), C4(H4A),
 C22(H22), C26(H26), C21(H21), C13(H13), C31(H31), C40(H40), C33(H33), C36(H36),
  C14(H14), C27(H27), C15(H15), C32(H32), C28(H28), C29(H29), C39(H39),
 C34(H34), C38(H38), C37(H37)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C9(H9A,H9B,H9C)
2.c Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.74132(2) 0.78439(2) 0.30735(2) 0.01421(4) Uani 1 1 d . . . . .
P1 P 0.55092(4) 0.73922(4) 0.40101(4) 0.02202(12) Uani 1 1 d . . . . .
O1 O 0.78899(10) 0.64599(10) 0.38225(10) 0.0183(3) Uani 1 1 d . . . . .
O3 O 0.71882(10) 0.39113(10) 0.28445(10) 0.0193(3) Uani 1 1 d . . . . .
O8 O 0.62905(11) 0.73539(11) 0.36778(11) 0.0229(3) Uani 1 1 d . . . . .
O6 O 0.86625(9) 0.72236(9) 0.25368(9) 0.01421(4) Uani 1 1 d . . . . .
O5 O 0.89745(9) 0.80697(9) 0.36605(9) 0.01421(4) Uani 1 1 d . . . . .
O2 O 0.77037(11) 0.87184(11) 0.42827(10) 0.0226(3) Uani 1 1 d . . . . .
O7 O 1.00102(12) 0.74554(16) 0.32301(13) 0.0406(5) Uani 1 1 d . . . . .
N3 N 0.60737(12) 0.79299(12) 0.18277(12) 0.0163(4) Uani 1 1 d . . . . .
O4 O 0.66209(15) 1.12082(14) 0.45697(14) 0.0424(5) Uani 1 1 d . . . . .
H4 H 0.648657 1.086400 0.414577 0.064 Uiso 1 1 calc R U . . .
N1 N 0.71567(12) 0.56312(12) 0.26882(12) 0.0170(4) Uani 1 1 d . . . . .
N4 N 0.64890(12) 0.91977(12) 0.29927(12) 0.0181(4) Uani 1 1 d . . . . .
N6 N 0.92406(11) 0.75859(12) 0.31401(11) 0.01421(4) Uani 1 1 d . . . . .
N5 N 0.66964(13) 0.97946(12) 0.36707(12) 0.0208(4) Uani 1 1 d . . . . .
N2 N 0.68287(12) 0.64028(12) 0.22792(11) 0.0165(4) Uani 1 1 d . . . . .
C18 C 0.77760(14) 0.48970(14) 0.40243(14) 0.0164(4) Uani 1 1 d . . . . .
C23 C 0.75102(14) 0.40393(14) 0.36732(14) 0.0178(4) Uani 1 1 d . . . . .
C17 C 0.76332(13) 0.57166(14) 0.35147(13) 0.0157(4) Uani 1 1 d . . . . .
C19 C 0.81540(15) 0.49924(16) 0.49107(14) 0.0206(4) Uani 1 1 d . . . . .
H19 H 0.831232 0.556974 0.514037 0.025 Uiso 1 1 calc R U . . .
C3 C 0.58211(14) 0.72426(15) 0.12772(14) 0.0181(4) Uani 1 1 d . . . . .
C7 C 0.56918(14) 0.87287(15) 0.16318(14) 0.0185(4) Uani 1 1 d . . . . .
C20 C 0.82980(17) 0.42699(17) 0.54485(15) 0.0262(5) Uani 1 1 d . . . . .
H20 H 0.857496 0.434048 0.604086 0.031 Uiso 1 1 calc R U . . .
C11 C 0.76064(15) 1.00048(16) 0.50963(15) 0.0225(5) Uani 1 1 d . . . . .
C25 C 0.66438(19) 0.77693(18) 0.55784(17) 0.0311(6) Uani 1 1 d . . . . .
H25 H 0.708326 0.773667 0.528705 0.037 Uiso 1 1 calc R U . . .
C30 C 0.49712(16) 0.63272(17) 0.38844(15) 0.0249(5) Uani 1 1 d . . . . .
C6 C 0.50812(15) 0.88749(16) 0.08522(15) 0.0244(5) Uani 1 1 d . . . . .
H6 H 0.483257 0.944860 0.071409 0.029 Uiso 1 1 calc R U . . .
C8 C 0.59244(14) 0.94318(14) 0.23000(14) 0.0184(4) Uani 1 1 d . . . . .
C35 C 0.54484(17) 0.55784(18) 0.37966(17) 0.0303(5) Uani 1 1 d . . . . .
H35 H 0.602220 0.564404 0.375182 0.036 Uiso 1 1 calc R U . . .
C1 C 0.58478(17) 0.55271(16) 0.11228(17) 0.0277(5) Uani 1 1 d . . . . .
H1A H 0.614178 0.500968 0.144023 0.042 Uiso 1 1 calc R U . . .
H1B H 0.593248 0.552971 0.054569 0.042 Uiso 1 1 calc R U . . .
H1C H 0.522976 0.549358 0.108274 0.042 Uiso 1 1 calc R U . . .
C5 C 0.48435(17) 0.81779(17) 0.02857(16) 0.0283(5) Uani 1 1 d . . . . .
H5 H 0.443288 0.826882 -0.025007 0.034 Uiso 1 1 calc R U . . .
C16 C 0.82712(17) 0.96754(19) 0.57726(17) 0.0312(6) Uani 1 1 d . . . . .
H16 H 0.851604 0.910928 0.571769 0.037 Uiso 1 1 calc R U . . .
C2 C 0.62130(14) 0.63639(15) 0.15805(14) 0.0181(4) Uani 1 1 d . . . . .
C12 C 0.72511(17) 1.08401(17) 0.51832(16) 0.0272(5) Uani 1 1 d . . . . .
C9 C 0.54995(16) 1.03247(15) 0.21567(16) 0.0251(5) Uani 1 1 d . . . . .
H9A H 0.490278 1.027203 0.219258 0.038 Uiso 1 1 calc R U . . .
H9B H 0.550271 1.054633 0.158843 0.038 Uiso 1 1 calc R U . . .
H9C H 0.581414 1.074189 0.259523 0.038 Uiso 1 1 calc R U . . .
C4 C 0.52052(16) 0.73436(16) 0.04998(15) 0.0247(5) Uani 1 1 d . . . . .
H4A H 0.503561 0.685151 0.012308 0.030 Uiso 1 1 calc R U . . .
C41 C 0.47215(16) 0.82171(18) 0.34953(18) 0.0300(6) Uani 1 1 d . . . . .
C10 C 0.73217(15) 0.94619(15) 0.43070(15) 0.0202(4) Uani 1 1 d . . . . .
C22 C 0.76257(16) 0.33163(16) 0.42549(16) 0.0244(5) Uani 1 1 d . . . . .
H22 H 0.741934 0.274240 0.404965 0.029 Uiso 1 1 calc R U . . .
C26 C 0.6855(2) 0.7943(2) 0.64561(19) 0.0409(7) Uani 1 1 d . . . . .
H26 H 0.743892 0.804033 0.676278 0.049 Uiso 1 1 calc R U . . .
C21 C 0.80305(17) 0.34269(17) 0.51109(16) 0.0276(5) Uani 1 1 d . . . . .
H21 H 0.812998 0.292244 0.547893 0.033 Uiso 1 1 calc R U . . .
C24 C 0.57854(17) 0.76443(16) 0.51349(16) 0.0262(5) Uani 1 1 d . . . . .
C13 C 0.7563(2) 1.13183(18) 0.59451(18) 0.0350(6) Uani 1 1 d . . . . .
H13 H 0.731528 1.187982 0.601255 0.042 Uiso 1 1 calc R U . . .
C31 C 0.41262(17) 0.6219(2) 0.39440(19) 0.0342(6) Uani 1 1 d . . . . .
H31 H 0.378899 0.672649 0.399317 0.041 Uiso 1 1 calc R U . . .
C40 C 0.46702(19) 0.90319(19) 0.3887(2) 0.0370(6) Uani 1 1 d . . . . .
H40 H 0.504349 0.915310 0.443719 0.044 Uiso 1 1 calc R U . . .
C33 C 0.42622(19) 0.46333(19) 0.38488(18) 0.0354(6) Uani 1 1 d . . . . .
H33 H 0.402243 0.405369 0.384340 0.042 Uiso 1 1 calc R U . . .
C36 C 0.41876(19) 0.8049(2) 0.2680(2) 0.0406(7) Uani 1 1 d . . . . .
H36 H 0.422038 0.749658 0.240413 0.049 Uiso 1 1 calc R U . . .
C14 C 0.8221(2) 1.0987(2) 0.65967(18) 0.0380(7) Uani 1 1 d . . . . .
H14 H 0.843389 1.132607 0.710434 0.046 Uiso 1 1 calc R U . . .
C27 C 0.6212(2) 0.79750(19) 0.68814(19) 0.0432(8) Uani 1 1 d . . . . .
H27 H 0.636114 0.807816 0.748164 0.052 Uiso 1 1 calc R U . . .
C15 C 0.8577(2) 1.0159(2) 0.65179(18) 0.0391(7) Uani 1 1 d . . . . .
H15 H 0.902708 0.992662 0.697210 0.047 Uiso 1 1 calc R U . . .
C32 C 0.37812(19) 0.5372(2) 0.39314(19) 0.0384(7) Uani 1 1 d . . . . .
H32 H 0.320936 0.530003 0.398003 0.046 Uiso 1 1 calc R U . . .
C28 C 0.5359(2) 0.78579(19) 0.6439(2) 0.0412(7) Uani 1 1 d . . . . .
H28 H 0.492184 0.788846 0.673335 0.049 Uiso 1 1 calc R U . . .
C29 C 0.5142(2) 0.76962(19) 0.55695(19) 0.0351(6) Uani 1 1 d . . . . .
H29 H 0.455364 0.761989 0.526448 0.042 Uiso 1 1 calc R U . . .
C39 C 0.4077(2) 0.9669(2) 0.3480(2) 0.0486(8) Uani 1 1 d . . . . .
H39 H 0.403838 1.022229 0.375299 0.058 Uiso 1 1 calc R U . . .
C34 C 0.50892(19) 0.47344(19) 0.37740(19) 0.0362(6) Uani 1 1 d . . . . .
H34 H 0.541561 0.422456 0.370677 0.043 Uiso 1 1 calc R U . . .
C38 C 0.3549(2) 0.9498(2) 0.2683(3) 0.0521(9) Uani 1 1 d . . . . .
H38 H 0.313962 0.993405 0.240783 0.062 Uiso 1 1 calc R U . . .
C37 C 0.3601(2) 0.8707(3) 0.2273(2) 0.0511(9) Uani 1 1 d . . . . .
H37 H 0.323881 0.860494 0.171344 0.061 Uiso 1 1 calc R U . . .
H1 H 0.7021(19) 0.511(2) 0.2535(19) 0.029(8) 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'
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
_geom_angle_publ_flag
O1 Gd1 O6 71.78(5) . . ?
O1 Gd1 O5 76.71(5) . . ?
O1 Gd1 N3 122.08(5) . . ?
O1 Gd1 N4 145.75(6) . . ?
O1 Gd1 N6 71.87(5) . . ?
O1 Gd1 N2 63.50(5) . . ?
O3 Gd1 O1 141.72(5) 2_655 . ?
O3 Gd1 O8 145.10(6) 2_655 . ?
O3 Gd1 O6 70.58(5) 2_655 . ?
O3 Gd1 O5 74.48(5) 2_655 . ?
O3 Gd1 N3 77.42(6) 2_655 . ?
O3 Gd1 N4 71.16(6) 2_655 . ?
O3 Gd1 N6 71.27(5) 2_655 . ?
O3 Gd1 N2 112.12(6) 2_655 . ?
O8 Gd1 O1 72.79(6) . . ?
O8 Gd1 O6 140.63(5) . . ?
O8 Gd1 O5 133.59(5) . . ?
O8 Gd1 N3 76.50(6) . . ?
O8 Gd1 N4 76.54(6) . . ?
O8 Gd1 N6 143.41(5) . . ?
O8 Gd1 N2 74.32(6) . . ?
O6 Gd1 N6 25.71(5) . . ?
O5 Gd1 O6 50.97(5) . . ?
O5 Gd1 N3 149.88(5) . . ?
O5 Gd1 N4 116.11(5) . . ?
O5 Gd1 N6 25.27(5) . . ?
O5 Gd1 N2 120.69(5) . . ?
O2 Gd1 O1 95.55(5) . . ?
O2 Gd1 O3 96.94(6) . 2_655 ?
O2 Gd1 O8 80.24(6) . . ?
O2 Gd1 O6 119.70(5) . . ?
O2 Gd1 O5 68.74(5) . . ?
O2 Gd1 N3 125.90(6) . . ?
O2 Gd1 N4 64.17(6) . . ?
O2 Gd1 N6 93.99(5) . . ?
O2 Gd1 N2 150.79(6) . . ?
N3 Gd1 O6 108.97(5) . . ?
N3 Gd1 N6 131.79(5) . . ?
N3 Gd1 N2 61.47(6) . . ?
N4 Gd1 O6 141.72(5) . . ?
N4 Gd1 N3 63.19(6) . . ?
N4 Gd1 N6 133.17(5) . . ?
N4 Gd1 N2 121.69(6) . . ?
N2 Gd1 O6 74.93(5) . . ?
N2 Gd1 N6 97.88(5) . . ?
O8 P1 C30 110.48(11) . . ?
O8 P1 C41 114.43(11) . . ?
O8 P1 C24 111.65(11) . . ?
C30 P1 C41 107.34(12) . . ?
C24 P1 C30 106.41(12) . . ?
C24 P1 C41 106.10(13) . . ?
C17 O1 Gd1 122.62(13) . . ?
C23 O3 Gd1 129.39(14) . 2_645 ?
P1 O8 Gd1 159.45(11) . . ?
N6 O6 Gd1 93.59(11) . . ?
N6 O5 Gd1 98.91(11) . . ?
C10 O2 Gd1 122.23(14) . . ?
C3 N3 Gd1 121.92(14) . . ?
C7 N3 Gd1 118.12(14) . . ?
C7 N3 C3 119.02(18) . . ?
C12 O4 H4 109.5 . . ?
N2 N1 H1 128(2) . . ?
C17 N1 N2 116.14(17) . . ?
C17 N1 H1 115(2) . . ?
N5 N4 Gd1 117.94(13) . . ?
C8 N4 Gd1 122.53(15) . . ?
C8 N4 N5 118.57(19) . . ?
O6 N6 Gd1 60.70(10) . . ?
O5 N6 Gd1 55.82(9) . . ?
O5 N6 O6 116.46(16) . . ?
O7 N6 Gd1 175.13(16) . . ?
O7 N6 O6 122.04(19) . . ?
O7 N6 O5 121.47(18) . . ?
C10 N5 N4 110.13(18) . . ?
N1 N2 Gd1 115.34(13) . . ?
C2 N2 Gd1 124.84(15) . . ?
C2 N2 N1 119.54(18) . . ?
C23 C18 C17 123.18(19) . . ?
C19 C18 C23 120.0(2) . . ?
C19 C18 C17 116.71(19) . . ?
O3 C23 C18 122.19(19) . . ?
O3 C23 C22 120.8(2) . . ?
C22 C23 C18 117.0(2) . . ?
O1 C17 N1 121.21(19) . . ?
O1 C17 C18 122.69(19) . . ?
N1 C17 C18 116.01(18) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.4(2) . . ?
C20 C19 H19 119.3 . . ?
N3 C3 C2 115.55(19) . . ?
N3 C3 C4 122.1(2) . . ?
C4 C3 C2 122.3(2) . . ?
N3 C7 C6 121.4(2) . . ?
N3 C7 C8 116.73(19) . . ?
C6 C7 C8 121.9(2) . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 118.9(2) . . ?
C21 C20 H20 120.5 . . ?
C16 C11 C10 118.5(2) . . ?
C12 C11 C16 118.9(2) . . ?
C12 C11 C10 122.6(2) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.4(3) . . ?
C35 C30 P1 117.81(19) . . ?
C35 C30 C31 119.2(2) . . ?
C31 C30 P1 122.8(2) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 C7 119.2(2) . . ?
C5 C6 H6 120.4 . . ?
N4 C8 C7 115.01(19) . . ?
N4 C8 C9 124.5(2) . . ?
C7 C8 C9 120.49(19) . . ?
C30 C35 H35 119.9 . . ?
C34 C35 C30 120.2(3) . . ?
C34 C35 H35 119.9 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C6 C5 H5 120.1 . . ?
C6 C5 C4 119.7(2) . . ?
C4 C5 H5 120.1 . . ?
C11 C16 H16 119.4 . . ?
C15 C16 C11 121.2(3) . . ?
C15 C16 H16 119.4 . . ?
N2 C2 C3 114.09(19) . . ?
N2 C2 C1 125.5(2) . . ?
C3 C2 C1 120.26(19) . . ?
O4 C12 C11 123.0(2) . . ?
O4 C12 C13 117.8(2) . . ?
C11 C12 C13 119.2(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C4 H4A 120.8 . . ?
C5 C4 C3 118.5(2) . . ?
C5 C4 H4A 120.8 . . ?
C40 C41 P1 120.7(2) . . ?
C40 C41 C36 119.7(3) . . ?
C36 C41 P1 119.5(2) . . ?
O2 C10 N5 125.0(2) . . ?
O2 C10 C11 117.7(2) . . ?
N5 C10 C11 117.3(2) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 C23 121.4(2) . . ?
C21 C22 H22 119.3 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 119.9 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.1(2) . . ?
C22 C21 H21 119.4 . . ?
C25 C24 P1 119.7(2) . . ?
C25 C24 C29 119.9(3) . . ?
C29 C24 P1 120.3(2) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.6 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 119.9(3) . . ?
C32 C31 H31 120.0 . . ?
C41 C40 H40 119.8 . . ?
C39 C40 C41 120.4(3) . . ?
C39 C40 H40 119.8 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C32 120.0(3) . . ?
C41 C36 H36 120.4 . . ?
C41 C36 C37 119.1(3) . . ?
C37 C36 H36 120.4 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.5(3) . . ?
C28 C27 H27 119.8 . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.0 . . ?
C24 C29 H29 119.9 . . ?
C28 C29 C24 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C40 C39 H39 120.1 . . ?
C38 C39 C40 119.7(3) . . ?
C38 C39 H39 120.1 . . ?
C35 C34 H34 119.9 . . ?
C33 C34 C35 120.2(3) . . ?
C33 C34 H34 119.9 . . ?
C39 C38 H38 119.5 . . ?
C39 C38 C37 121.1(3) . . ?
C37 C38 H38 119.5 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0(3) . . ?
C38 C37 H37 120.0 . . ?
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 O1 2.4232(15) . ?
Gd1 O3 2.3858(15) 2_655 ?
Gd1 O8 2.3876(16) . ?
Gd1 O6 2.5670(15) . ?
Gd1 O5 2.4601(14) . ?
Gd1 O2 2.2994(15) . ?
Gd1 N3 2.5325(18) . ?
Gd1 N4 2.4991(18) . ?
Gd1 N6 2.9379(18) . ?
Gd1 N2 2.5623(18) . ?
P1 O8 1.4942(17) . ?
P1 C30 1.802(3) . ?
P1 C41 1.808(3) . ?
P1 C24 1.797(3) . ?
O1 C17 1.246(3) . ?
O3 C23 1.318(3) . ?
O6 N6 1.277(2) . ?
O5 N6 1.270(2) . ?
O2 C10 1.279(3) . ?
O7 N6 1.223(3) . ?
N3 C3 1.353(3) . ?
N3 C7 1.345(3) . ?
O4 H4 0.8400 . ?
O4 C12 1.335(3) . ?
N1 N2 1.367(2) . ?
N1 C17 1.360(3) . ?
N1 H1 0.84(3) . ?
N4 N5 1.387(3) . ?
N4 C8 1.290(3) . ?
N5 C10 1.331(3) . ?
N2 C2 1.291(3) . ?
C18 C23 1.425(3) . ?
C18 C17 1.464(3) . ?
C18 C19 1.409(3) . ?
C23 C22 1.416(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.371(3) . ?
C3 C2 1.487(3) . ?
C3 C4 1.388(3) . ?
C7 C6 1.395(3) . ?
C7 C8 1.486(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.399(4) . ?
C11 C16 1.401(4) . ?
C11 C12 1.399(3) . ?
C11 C10 1.482(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(4) . ?
C25 C24 1.389(4) . ?
C30 C35 1.389(4) . ?
C30 C31 1.397(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.376(3) . ?
C8 C9 1.493(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.388(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.496(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.384(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.381(4) . ?
C12 C13 1.399(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C4 H4A 0.9500 . ?
C41 C40 1.389(4) . ?
C41 C36 1.392(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.376(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(5) . ?
C21 H21 0.9500 . ?
C24 C29 1.401(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.387(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.378(4) . ?
C33 C34 1.376(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.403(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(5) . ?
C15 H15 0.9500 . ?
C32 H32 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.379(4) . ?
C29 H29 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.368(5) . ?
C34 H34 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.373(6) . ?
C37 H37 0.9500 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O1 C17 N1 9.0(3) . . . . ?
Gd1 O1 C17 C18 -167.22(15) . . . . ?
Gd1 O3 C23 C18 129.30(18) 2_645 . . . ?
Gd1 O3 C23 C22 -49.2(3) 2_645 . . . ?
Gd1 O6 N6 O5 -2.60(17) . . . . ?
Gd1 O6 N6 O7 175.3(2) . . . . ?
Gd1 O5 N6 O6 2.74(18) . . . . ?
Gd1 O5 N6 O7 -175.19(19) . . . . ?
Gd1 O2 C10 N5 3.4(3) . . . . ?
Gd1 O2 C10 C11 -175.34(15) . . . . ?
Gd1 N3 C3 C2 17.0(3) . . . . ?
Gd1 N3 C3 C4 -166.05(18) . . . . ?
Gd1 N3 C7 C6 165.22(18) . . . . ?
Gd1 N3 C7 C8 -17.3(3) . . . . ?
Gd1 N4 N5 C10 -7.3(2) . . . . ?
Gd1 N4 C8 C7 15.9(3) . . . . ?
Gd1 N4 C8 C9 -165.72(17) . . . . ?
Gd1 N2 C2 C3 -2.9(3) . . . . ?
Gd1 N2 C2 C1 -178.16(18) . . . . ?
P1 C30 C35 C34 174.3(2) . . . . ?
P1 C30 C31 C32 -173.2(2) . . . . ?
P1 C41 C40 C39 178.5(2) . . . . ?
P1 C41 C36 C37 -177.6(2) . . . . ?
P1 C24 C29 C28 177.6(2) . . . . ?
O3 C23 C22 C21 174.2(2) . . . . ?
O8 P1 C30 C35 21.3(2) . . . . ?
O8 P1 C30 C31 -164.2(2) . . . . ?
O8 P1 C41 C40 -100.7(2) . . . . ?
O8 P1 C41 C36 76.4(2) . . . . ?
O8 P1 C24 C25 -0.4(2) . . . . ?
O8 P1 C24 C29 -179.0(2) . . . . ?
N3 C3 C2 N2 -8.9(3) . . . . ?
N3 C3 C2 C1 166.6(2) . . . . ?
N3 C3 C4 C5 0.2(4) . . . . ?
N3 C7 C6 C5 2.3(4) . . . . ?
N3 C7 C8 N4 1.6(3) . . . . ?
N3 C7 C8 C9 -176.9(2) . . . . ?
O4 C12 C13 C14 -178.8(3) . . . . ?
N1 N2 C2 C3 170.71(19) . . . . ?
N1 N2 C2 C1 -4.5(3) . . . . ?
N4 N5 C10 O2 3.0(3) . . . . ?
N4 N5 C10 C11 -178.28(19) . . . . ?
N5 N4 C8 C7 -175.56(19) . . . . ?
N5 N4 C8 C9 2.9(3) . . . . ?
N2 N1 C17 O1 -13.2(3) . . . . ?
N2 N1 C17 C18 163.25(18) . . . . ?
C18 C23 C22 C21 -4.4(4) . . . . ?
C18 C19 C20 C21 -2.6(4) . . . . ?
C23 C18 C17 O1 -177.9(2) . . . . ?
C23 C18 C17 N1 5.8(3) . . . . ?
C23 C18 C19 C20 1.9(3) . . . . ?
C23 C22 C21 C20 3.8(4) . . . . ?
C17 N1 N2 Gd1 10.6(2) . . . . ?
C17 N1 N2 C2 -163.6(2) . . . . ?
C17 C18 C23 O3 6.6(3) . . . . ?
C17 C18 C23 C22 -174.9(2) . . . . ?
C17 C18 C19 C20 178.5(2) . . . . ?
C19 C18 C23 O3 -177.0(2) . . . . ?
C19 C18 C23 C22 1.5(3) . . . . ?
C19 C18 C17 O1 5.6(3) . . . . ?
C19 C18 C17 N1 -170.7(2) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C3 N3 C7 C6 -3.9(3) . . . . ?
C3 N3 C7 C8 173.5(2) . . . . ?
C7 N3 C3 C2 -174.2(2) . . . . ?
C7 N3 C3 C4 2.7(3) . . . . ?
C7 C6 C5 C4 0.6(4) . . . . ?
C11 C16 C15 C14 -0.2(5) . . . . ?
C11 C12 C13 C14 1.4(4) . . . . ?
C25 C26 C27 C28 -1.7(4) . . . . ?
C25 C24 C29 C28 -1.0(4) . . . . ?
C30 P1 O8 Gd1 152.5(3) . . . . ?
C30 P1 C41 C40 136.3(2) . . . . ?
C30 P1 C41 C36 -46.6(2) . . . . ?
C30 P1 C24 C25 120.2(2) . . . . ?
C30 P1 C24 C29 -58.4(2) . . . . ?
C30 C35 C34 C33 -0.8(4) . . . . ?
C30 C31 C32 C33 -0.9(4) . . . . ?
C6 C7 C8 N4 179.0(2) . . . . ?
C6 C7 C8 C9 0.5(3) . . . . ?
C6 C5 C4 C3 -1.8(4) . . . . ?
C8 N4 N5 C10 -176.4(2) . . . . ?
C8 C7 C6 C5 -175.0(2) . . . . ?
C35 C30 C31 C32 1.2(4) . . . . ?
C16 C11 C12 O4 179.5(3) . . . . ?
C16 C11 C12 C13 -0.7(4) . . . . ?
C16 C11 C10 O2 -0.4(3) . . . . ?
C16 C11 C10 N5 -179.2(2) . . . . ?
C2 C3 C4 C5 176.9(2) . . . . ?
C12 C11 C16 C15 0.1(4) . . . . ?
C12 C11 C10 O2 178.1(2) . . . . ?
C12 C11 C10 N5 -0.7(3) . . . . ?
C12 C13 C14 C15 -1.5(4) . . . . ?
C4 C3 C2 N2 174.1(2) . . . . ?
C4 C3 C2 C1 -10.3(4) . . . . ?
C41 P1 O8 Gd1 31.2(3) . . . . ?
C41 P1 C30 C35 146.7(2) . . . . ?
C41 P1 C30 C31 -38.8(3) . . . . ?
C41 P1 C24 C25 -125.7(2) . . . . ?
C41 P1 C24 C29 55.7(2) . . . . ?
C41 C40 C39 C38 -0.9(5) . . . . ?
C41 C36 C37 C38 -1.0(5) . . . . ?
C10 C11 C16 C15 178.6(3) . . . . ?
C10 C11 C12 O4 1.0(4) . . . . ?
C10 C11 C12 C13 -179.1(2) . . . . ?
C26 C25 C24 P1 -178.4(2) . . . . ?
C26 C25 C24 C29 0.2(4) . . . . ?
C26 C27 C28 C29 0.9(4) . . . . ?
C24 P1 O8 Gd1 -89.3(3) . . . . ?
C24 P1 C30 C35 -100.1(2) . . . . ?
C24 P1 C30 C31 74.4(2) . . . . ?
C24 P1 C41 C40 22.9(3) . . . . ?
C24 P1 C41 C36 -160.1(2) . . . . ?
C24 C25 C26 C27 1.1(4) . . . . ?
C13 C14 C15 C16 0.9(5) . . . . ?
C31 C30 C35 C34 -0.4(4) . . . . ?
C40 C41 C36 C37 -0.6(4) . . . . ?
C40 C39 C38 C37 -0.6(5) . . . . ?
C36 C41 C40 C39 1.5(4) . . . . ?
C27 C28 C29 C24 0.5(4) . . . . ?
C32 C33 C34 C35 1.1(4) . . . . ?
C39 C38 C37 C36 1.6(5) . . . . ?
C34 C33 C32 C31 -0.3(4) . . . . ?
