#------------------------------------------------------------------------------
#$Date: 2022-09-21 01:33:49 +0300 (Wed, 21 Sep 2022) $
#$Revision: 278013 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/55/7245516.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_7245516
loop_
_publ_author_name
'Huang, Xin-Da'
'Sun, Guo-Bin'
'Chen, Yi-Qing'
'Wen, Ge-Hua'
'Bao, Song-Song'
'Zheng, Li-Min'
_publ_section_title
;
 Photoresponsive gadolinium--anthracene complexes: tuning the orientation
 and π--π stacking of anthracene groups via alkyl ester substituents of
 phosphonate ligands
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01012G
_journal_year                    2022
_chemical_formula_moiety         'C48 H62 Gd N5 O16 P2'
_chemical_formula_sum            'C48 H62 Gd N5 O16 P2'
_chemical_formula_weight         1184.21
_chemical_name_systematic        3
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-21 deposited with the CCDC.	2022-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                112.863(3)
_cell_angle_beta                 91.382(3)
_cell_angle_gamma                111.730(3)
_cell_formula_units_Z            1
_cell_length_a                   10.0234(8)
_cell_length_b                   11.1948(9)
_cell_length_c                   13.8853(11)
_cell_measurement_reflns_used    6768
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.394
_cell_measurement_theta_min      2.488
_cell_volume                     1307.71(19)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.994
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10953
_diffrn_reflns_point_group_measured_fraction_full 0.706
_diffrn_reflns_point_group_measured_fraction_max 0.698
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.385
_exptl_absorpt_coefficient_mu    1.402
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       block
_exptl_crystal_F_000             607
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.425(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         7443
_refine_ls_number_restraints     101
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0354
_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)+(0.0114P)²+0.4348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0634
_reflns_Friedel_coverage         0.408
_reflns_Friedel_fraction_full    0.418
_reflns_Friedel_fraction_max     0.404
_reflns_number_gt                7335
_reflns_number_total             7443
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01012g2.cif
_cod_data_source_block           3
_cod_original_cell_volume        1307.71(18)
_cod_database_code               7245516
_shelx_shelxl_version_number     2018/3
_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_min   0.817
_shelx_estimated_absorpt_t_max   0.896
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.49809(2) 0.68791(2) 0.48599(2) 0.03258(9) Uani 1 1 d . . . . .
P1 P 0.6692(2) 0.7001(2) 0.25022(14) 0.0380(4) Uani 1 1 d . U . . .
P2 P 0.4964(2) 0.7659(2) 0.77141(13) 0.0350(4) Uani 1 1 d . . . . .
C1 C 0.6344(9) 0.5166(8) 0.1842(5) 0.0426(18) Uani 1 1 d . . . . .
H1A H 0.677279 0.493860 0.234392 0.051 Uiso 1 1 calc R U . . .
H1B H 0.529215 0.462821 0.170468 0.051 Uiso 1 1 calc R U . . .
C2 C 0.6855(8) 0.4595(8) 0.0804(5) 0.0380(17) Uani 1 1 d . . . . .
C3 C 0.5879(8) 0.3961(8) -0.0179(6) 0.0389(17) Uani 1 1 d . . . . .
C4 C 0.4447(9) 0.3891(9) -0.0280(6) 0.049(2) Uani 1 1 d . . . . .
H4 H 0.412607 0.431421 0.033340 0.058 Uiso 1 1 calc R U . . .
C5 C 0.3525(10) 0.3240(10) -0.1225(7) 0.063(2) Uani 1 1 d . . . . .
H5 H 0.260134 0.325010 -0.125431 0.075 Uiso 1 1 calc R U . . .
C6 C 0.3940(11) 0.2543(11) -0.2169(7) 0.067(3) Uani 1 1 d . . . . .
H6 H 0.329059 0.208508 -0.281785 0.080 Uiso 1 1 calc R U . . .
C7 C 0.5265(11) 0.2540(9) -0.2131(6) 0.061(2) Uani 1 1 d . . . . .
H7 H 0.552625 0.206212 -0.275819 0.073 Uiso 1 1 calc R U . . .
C8 C 0.6298(9) 0.3254(9) -0.1149(5) 0.0436(19) Uani 1 1 d . . . . .
C9 C 0.7678(10) 0.3253(9) -0.1101(6) 0.054(2) Uani 1 1 d . . . . .
H9 H 0.795150 0.279816 -0.172880 0.065 Uiso 1 1 calc R U . . .
C10 C 0.8667(9) 0.3910(9) -0.0143(7) 0.050(2) Uani 1 1 d . . . . .
C11 C 1.0042(10) 0.3800(10) -0.0109(8) 0.066(3) Uani 1 1 d . . . . .
H11 H 1.029680 0.332186 -0.073877 0.080 Uiso 1 1 calc R U . . .
C12 C 1.0958(11) 0.4374(11) 0.0814(10) 0.082(3) Uani 1 1 d . . . . .
H12 H 1.182772 0.425505 0.082494 0.098 Uiso 1 1 calc R U . . .
C13 C 1.0633(10) 0.5157(11) 0.1773(8) 0.076(3) Uani 1 1 d . . . . .
H13 H 1.131727 0.560485 0.240424 0.091 Uiso 1 1 calc R U . . .
C14 C 0.9321(9) 0.5267(9) 0.1787(7) 0.056(2) Uani 1 1 d . . . . .
H14 H 0.911146 0.577252 0.242919 0.068 Uiso 1 1 calc R U . . .
C15 C 0.8269(8) 0.4610(8) 0.0823(6) 0.0425(18) Uani 1 1 d . . . . .
C16 C 0.4687(9) 0.7722(9) 0.1871(6) 0.056(2) Uani 1 1 d . . . . .
H16 H 0.398466 0.704612 0.209305 0.067 Uiso 1 1 calc R U . . .
C17 C 0.5047(12) 0.9170(10) 0.2689(7) 0.084(3) Uani 1 1 d . . . . .
H17A H 0.546123 0.927164 0.336105 0.125 Uiso 1 1 calc R U . . .
H17B H 0.417181 0.933558 0.275026 0.125 Uiso 1 1 calc R U . . .
H17C H 0.574087 0.984903 0.248787 0.125 Uiso 1 1 calc R U . . .
C18 C 0.9233(11) 0.9271(11) 0.2869(8) 0.079(2) Uani 1 1 d . U . . .
H18 H 0.866061 0.962898 0.256292 0.094 Uiso 1 1 calc R U . . .
C19 C 1.0534(12) 0.9319(13) 0.2337(9) 0.118(4) Uani 1 1 d . U . . .
H19A H 1.117616 0.909595 0.269372 0.177 Uiso 1 1 calc R U . . .
H19B H 1.105023 1.025457 0.237542 0.177 Uiso 1 1 calc R U . . .
H19C H 1.020371 0.863702 0.160397 0.177 Uiso 1 1 calc R U . . .
C20 C 0.5182(8) 0.9465(7) 0.8105(5) 0.0369(17) Uani 1 1 d . . . . .
H20A H 0.621138 1.005307 0.819415 0.044 Uiso 1 1 calc R U . . .
H20B H 0.465466 0.949631 0.752620 0.044 Uiso 1 1 calc R U . . .
C21 C 0.4660(8) 1.0122(8) 0.9123(5) 0.0395(17) Uani 1 1 d . . . . .
C22 C 0.5616(9) 1.0801(8) 1.0110(5) 0.0404(18) Uani 1 1 d . . . . .
C23 C 0.7063(9) 1.0887(8) 1.0238(6) 0.050(2) Uani 1 1 d . . . . .
H23 H 0.739686 1.044689 0.963837 0.060 Uiso 1 1 calc R U . . .
C24 C 0.7977(10) 1.1588(9) 1.1204(6) 0.061(2) Uani 1 1 d . . . . .
H24 H 0.891829 1.162033 1.125363 0.073 Uiso 1 1 calc R U . . .
C25 C 0.7513(12) 1.2265(10) 1.2131(7) 0.072(3) Uani 1 1 d . . . . .
H25 H 0.814538 1.274960 1.278956 0.087 Uiso 1 1 calc R U . . .
C26 C 0.6152(13) 1.2206(9) 1.2057(6) 0.064(3) Uani 1 1 d . . . . .
H26 H 0.585554 1.265972 1.267354 0.076 Uiso 1 1 calc R U . . .
C27 C 0.5141(10) 1.1468(8) 1.1061(6) 0.048(2) Uani 1 1 d . . . . .
C28 C 0.3752(11) 1.1430(9) 1.0980(6) 0.056(2) Uani 1 1 d . . . . .
H28 H 0.344140 1.185044 1.159939 0.067 Uiso 1 1 calc R U . . .
C29 C 0.2804(10) 1.0791(9) 1.0015(7) 0.054(2) Uani 1 1 d . . . . .
C30 C 0.1414(11) 1.0835(12) 0.9946(9) 0.074(3) Uani 1 1 d . . . . .
H30 H 0.111039 1.125880 1.056836 0.089 Uiso 1 1 calc R U . . .
C31 C 0.0534(12) 1.0285(12) 0.9013(10) 0.085(3) Uani 1 1 d . . . . .
H31 H -0.036319 1.035090 0.899090 0.102 Uiso 1 1 calc R U . . .
C32 C 0.0946(10) 0.9589(11) 0.8037(8) 0.074(3) Uani 1 1 d . . . . .
H32 H 0.031753 0.919582 0.738606 0.089 Uiso 1 1 calc R U . . .
C33 C 0.2261(9) 0.9512(9) 0.8074(7) 0.057(2) Uani 1 1 d . . . . .
H33 H 0.252181 0.905135 0.744135 0.069 Uiso 1 1 calc R U . . .
C34 C 0.3257(9) 1.0116(9) 0.9055(6) 0.0432(19) Uani 1 1 d . . . . .
C35 C 0.6610(9) 0.6718(9) 0.8534(6) 0.049(2) Uani 1 1 d . . . . .
H35 H 0.569056 0.601515 0.856440 0.058 Uiso 1 1 calc R U . . .
C36 C 0.7171(11) 0.6008(11) 0.7608(6) 0.081(4) Uani 1 1 d . . . . .
H36A H 0.638781 0.542931 0.699561 0.122 Uiso 1 1 calc R U . . .
H36B H 0.756011 0.542005 0.775751 0.122 Uiso 1 1 calc R U . . .
H36C H 0.792973 0.671274 0.746715 0.122 Uiso 1 1 calc R U . . .
C37 C 0.2196(9) 0.5965(10) 0.7524(6) 0.052(2) Uani 1 1 d . . . . .
H37 H 0.200767 0.631022 0.700827 0.062 Uiso 1 1 calc R U . . .
C38 C 0.1162(9) 0.6130(11) 0.8294(7) 0.076(3) Uani 1 1 d . . . . .
H38A H 0.118193 0.562470 0.871258 0.115 Uiso 1 1 calc R U . . .
H38B H 0.018512 0.574931 0.790134 0.115 Uiso 1 1 calc R U . . .
H38C H 0.146191 0.711988 0.875564 0.115 Uiso 1 1 calc R U . . .
C39 C 0.4256(11) 0.2817(11) 0.4791(8) 0.083(3) Uani 1 1 d . U . . .
H39A H 0.400732 0.356018 0.526350 0.124 Uiso 1 1 calc R U . . .
H39B H 0.388732 0.201658 0.496237 0.124 Uiso 1 1 calc R U . . .
H39C H 0.382770 0.253292 0.406852 0.124 Uiso 1 1 calc R U . . .
C40 C 0.6614(10) 0.4535(9) 0.4826(5) 0.0417(17) Uani 1 1 d . U . . .
C41 C 0.8940(9) 0.6291(10) 0.4870(7) 0.070(3) Uani 1 1 d . U . . .
H41A H 0.831183 0.661409 0.460573 0.105 Uiso 1 1 calc R U . . .
H41B H 0.960237 0.613431 0.439614 0.105 Uiso 1 1 calc R U . . .
H41C H 0.948844 0.699807 0.556622 0.105 Uiso 1 1 calc R U . . .
C42 C 0.8867(10) 0.4296(10) 0.5245(7) 0.075(3) Uani 1 1 d . U . . .
H42A H 0.962219 0.425054 0.482684 0.090 Uiso 1 1 calc R U . . .
H42B H 0.934254 0.486760 0.598951 0.090 Uiso 1 1 calc R U . . .
C43 C 0.7925(13) 0.2885(13) 0.5097(10) 0.108(3) Uani 1 1 d . U . . .
H43A H 0.793552 0.223914 0.439029 0.130 Uiso 1 1 calc R U . . .
H43B H 0.838508 0.267754 0.559944 0.130 Uiso 1 1 calc R U . . .
C44 C 0.6487(13) 0.2519(11) 0.5193(9) 0.089(3) Uani 1 1 d . U . . .
H44A H 0.642031 0.266745 0.592283 0.106 Uiso 1 1 calc R U . . .
H44B H 0.593396 0.151422 0.473880 0.106 Uiso 1 1 calc R U . . .
C45 C 0.4024(12) 0.7444(12) 0.0778(7) 0.078(3) Uani 1 1 d . . . . .
H45A H 0.467821 0.812508 0.055960 0.117 Uiso 1 1 calc R U . . .
H45B H 0.310598 0.753035 0.079900 0.117 Uiso 1 1 calc R U . . .
H45C H 0.386584 0.650145 0.027956 0.117 Uiso 1 1 calc R U . . .
C46 C 0.9638(13) 1.0117(12) 0.4009(8) 0.117(4) Uani 1 1 d . U . . .
H46A H 0.877397 1.010900 0.429522 0.175 Uiso 1 1 calc R U . . .
H46B H 1.028552 1.107759 0.416242 0.175 Uiso 1 1 calc R U . . .
H46C H 1.012380 0.972623 0.432771 0.175 Uiso 1 1 calc R U . . .
C47 C 0.7643(10) 0.7396(10) 0.9576(6) 0.063(3) Uani 1 1 d . . . . .
H47A H 0.858645 0.799981 0.952652 0.095 Uiso 1 1 calc R U . . .
H47B H 0.773104 0.667026 0.974365 0.095 Uiso 1 1 calc R U . . .
H47C H 0.727513 0.795287 1.012549 0.095 Uiso 1 1 calc R U . . .
C48 C 0.2008(11) 0.4452(10) 0.6914(8) 0.082(3) Uani 1 1 d . . . . .
H48A H 0.273937 0.442773 0.648178 0.123 Uiso 1 1 calc R U . . .
H48B H 0.105207 0.389526 0.646586 0.123 Uiso 1 1 calc R U . . .
H48C H 0.211268 0.406621 0.740553 0.123 Uiso 1 1 calc R U . . .
N1 N 0.2500(12) 0.4232(12) 0.3487(8) 0.057(3) Uani 1 1 d . . . . .
N2 N 0.7397(12) 0.9670(10) 0.6102(7) 0.058(3) Uani 1 1 d . . . . .
N3 N 0.2950(9) 0.8181(9) 0.4885(6) 0.059(2) Uani 1 1 d . . . . .
N4 N 0.5816(8) 0.3328(8) 0.4908(5) 0.0558(17) Uani 1 1 d . U . . .
N5 N 0.8062(11) 0.4977(11) 0.4931(7) 0.054(2) Uani 1 1 d . U . . .
O1 O 0.6223(5) 0.7305(5) 0.3550(3) 0.0392(12) Uani 1 1 d . . . . .
O2 O 0.5960(8) 0.7422(7) 0.1762(4) 0.061(2) Uani 1 1 d . . . . .
O3 O 0.8362(7) 0.7789(6) 0.2588(5) 0.0592(14) Uani 1 1 d . U . . .
O4 O 0.5961(6) 0.5232(5) 0.4646(4) 0.0457(14) Uani 1 1 d . . . . .
O5 O 0.2573(6) 0.4862(7) 0.4482(4) 0.0603(16) Uani 1 1 d . . . . .
O6 O 0.1428(12) 0.3121(11) 0.2927(8) 0.094(3) Uani 1 1 d . . . . .
O7 O 0.3525(7) 0.4806(6) 0.3102(4) 0.0569(15) Uani 1 1 d . . . . .
O8 O 0.3203(6) 0.7917(7) 0.5655(4) 0.0602(17) Uani 1 1 d . . . . .
O9 O 0.2220(12) 0.8856(12) 0.4929(8) 0.109(4) Uani 1 1 d . . . . .
O10 O 0.3427(6) 0.7661(7) 0.4069(4) 0.0624(18) Uani 1 1 d . . . . .
O11 O 0.7528(6) 0.8534(7) 0.5944(5) 0.0651(17) Uani 1 1 d . . . . .
O12 O 0.6177(7) 0.9532(6) 0.5691(5) 0.0650(17) Uani 1 1 d . . . . .
O13 O 0.8372(11) 1.0827(10) 0.6619(7) 0.089(3) Uani 1 1 d . . . . .
O14 O 0.4865(6) 0.6904(5) 0.6549(3) 0.0414(13) Uani 1 1 d . . . . .
O15 O 0.6322(5) 0.7844(5) 0.8427(3) 0.0416(12) Uani 1 1 d . . . . .
O16 O 0.3666(6) 0.6869(6) 0.8122(4) 0.0481(15) Uani 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
O4 Gd1 O1 86.11(17) . . ?
O4 Gd1 O14 82.87(16) . . ?
O1 Gd1 O14 153.45(15) . . ?
O4 Gd1 O10 148.41(17) . . ?
O1 Gd1 O10 78.64(17) . . ?
O14 Gd1 O10 121.52(16) . . ?
O4 Gd1 O5 85.2(2) . . ?
O1 Gd1 O5 124.12(18) . . ?
O14 Gd1 O5 78.98(19) . . ?
O10 Gd1 O5 80.9(2) . . ?
O4 Gd1 O12 130.42(19) . . ?
O1 Gd1 O12 78.77(18) . . ?
O14 Gd1 O12 90.18(19) . . ?
O10 Gd1 O12 73.6(2) . . ?
O5 Gd1 O12 141.42(18) . . ?
O4 Gd1 O11 80.3(2) . . ?
O1 Gd1 O11 79.06(19) . . ?
O14 Gd1 O11 75.3(2) . . ?
O10 Gd1 O11 122.8(2) . . ?
O5 Gd1 O11 151.79(18) . . ?
O12 Gd1 O11 50.68(19) . . ?
O4 Gd1 O8 148.12(19) . . ?
O1 Gd1 O8 125.18(17) . . ?
O14 Gd1 O8 70.94(16) . . ?
O10 Gd1 O8 50.67(16) . . ?
O5 Gd1 O8 72.4(2) . . ?
O12 Gd1 O8 69.0(2) . . ?
O11 Gd1 O8 109.1(2) . . ?
O4 Gd1 O7 75.69(17) . . ?
O1 Gd1 O7 73.59(19) . . ?
O14 Gd1 O7 126.1(2) . . ?
O10 Gd1 O7 73.52(19) . . ?
O5 Gd1 O7 50.78(19) . . ?
O12 Gd1 O7 140.34(19) . . ?
O11 Gd1 O7 144.45(19) . . ?
O8 Gd1 O7 105.09(19) . . ?
O4 Gd1 N3 162.9(2) . . ?
O1 Gd1 N3 100.94(19) . . ?
O14 Gd1 N3 96.50(18) . . ?
O10 Gd1 N3 25.34(17) . . ?
O5 Gd1 N3 77.9(2) . . ?
O12 Gd1 N3 66.6(2) . . ?
O11 Gd1 N3 116.2(2) . . ?
O8 Gd1 N3 25.60(18) . . ?
O7 Gd1 N3 91.27(19) . . ?
O4 Gd1 N1 79.0(2) . . ?
O1 Gd1 N1 98.7(3) . . ?
O14 Gd1 N1 102.8(3) . . ?
O10 Gd1 N1 76.2(2) . . ?
O5 Gd1 N1 25.6(2) . . ?
O12 Gd1 N1 149.6(2) . . ?
O11 Gd1 N1 159.3(2) . . ?
O8 Gd1 N1 89.1(3) . . ?
O7 Gd1 N1 25.2(2) . . ?
N3 Gd1 N1 84.5(3) . . ?
O4 Gd1 N2 105.4(3) . . ?
O1 Gd1 N2 77.8(2) . . ?
O14 Gd1 N2 81.9(2) . . ?
O10 Gd1 N2 98.3(3) . . ?
O5 Gd1 N2 156.8(2) . . ?
O12 Gd1 N2 25.4(2) . . ?
O11 Gd1 N2 25.3(2) . . ?
O8 Gd1 N2 89.0(2) . . ?
O7 Gd1 N2 151.3(2) . . ?
N3 Gd1 N2 91.4(3) . . ?
N1 Gd1 N2 174.0(3) . . ?
O1 P1 O3 114.0(3) . . ?
O1 P1 O2 113.8(3) . . ?
O3 P1 O2 104.7(4) . . ?
O1 P1 C1 109.8(3) . . ?
O3 P1 C1 104.1(3) . . ?
O2 P1 C1 109.9(3) . . ?
O14 P2 O16 113.2(3) . . ?
O14 P2 O15 114.6(3) . . ?
O16 P2 O15 103.0(3) . . ?
O14 P2 C20 112.0(3) . . ?
O16 P2 C20 110.3(3) . . ?
O15 P2 C20 102.8(3) . . ?
C2 C1 P1 120.7(6) . . ?
C2 C1 H1A 107.1 . . ?
P1 C1 H1A 107.1 . . ?
C2 C1 H1B 107.1 . . ?
P1 C1 H1B 107.1 . . ?
H1A C1 H1B 106.8 . . ?
C15 C2 C3 119.9(6) . . ?
C15 C2 C1 120.1(6) . . ?
C3 C2 C1 119.9(6) . . ?
C4 C3 C2 124.1(7) . . ?
C4 C3 C8 116.1(7) . . ?
C2 C3 C8 119.7(6) . . ?
C5 C4 C3 122.8(8) . . ?
C5 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C4 C5 C6 120.7(8) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 119.8(8) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 121.5(8) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C9 C8 C7 121.9(7) . . ?
C9 C8 C3 118.9(7) . . ?
C7 C8 C3 119.2(7) . . ?
C8 C9 C10 122.0(7) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C9 C10 C15 119.8(7) . . ?
C9 C10 C11 120.7(8) . . ?
C15 C10 C11 119.4(8) . . ?
C12 C11 C10 120.6(9) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 121.0(8) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 120.6(9) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 120.5(8) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C2 C15 C10 119.6(7) . . ?
C2 C15 C14 122.7(7) . . ?
C10 C15 C14 117.7(7) . . ?
O2 C16 C17 111.4(8) . . ?
O2 C16 C45 106.7(7) . . ?
C17 C16 C45 113.9(7) . . ?
O2 C16 H16 108.2 . . ?
C17 C16 H16 108.2 . . ?
C45 C16 H16 108.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 C46 112.2(10) . . ?
O3 C18 C19 105.8(8) . . ?
C46 C18 C19 113.2(10) . . ?
O3 C18 H18 108.5 . . ?
C46 C18 H18 108.5 . . ?
C19 C18 H18 108.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 P2 116.0(5) . . ?
C21 C20 H20A 108.3 . . ?
P2 C20 H20A 108.3 . . ?
C21 C20 H20B 108.3 . . ?
P2 C20 H20B 108.3 . . ?
H20A C20 H20B 107.4 . . ?
C22 C21 C34 120.6(6) . . ?
C22 C21 C20 119.7(6) . . ?
C34 C21 C20 119.6(6) . . ?
C21 C22 C23 123.9(6) . . ?
C21 C22 C27 119.5(7) . . ?
C23 C22 C27 116.7(7) . . ?
C24 C23 C22 122.4(8) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C23 C24 C25 120.5(9) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 119.5(8) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 122.1(8) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
C28 C27 C26 122.3(7) . . ?
C28 C27 C22 119.0(7) . . ?
C26 C27 C22 118.7(8) . . ?
C27 C28 C29 122.5(7) . . ?
C27 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
C28 C29 C30 121.4(8) . . ?
C28 C29 C34 119.4(7) . . ?
C30 C29 C34 119.1(8) . . ?
C31 C30 C29 121.4(9) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C31 C32 121.0(9) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C33 C32 C31 119.2(9) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C33 C34 121.9(8) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C21 C34 C33 123.5(7) . . ?
C21 C34 C29 119.0(7) . . ?
C33 C34 C29 117.4(7) . . ?
O15 C35 C36 110.3(7) . . ?
O15 C35 C47 106.4(6) . . ?
C36 C35 C47 114.0(7) . . ?
O15 C35 H35 108.7 . . ?
C36 C35 H35 108.7 . . ?
C47 C35 H35 108.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O16 C37 C48 111.4(7) . . ?
O16 C37 C38 107.7(7) . . ?
C48 C37 C38 113.6(9) . . ?
O16 C37 H37 108.0 . . ?
C48 C37 H37 108.0 . . ?
C38 C37 H37 108.0 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C39 H39A 109.5 . . ?
N4 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N4 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O4 C40 N5 121.4(9) . . ?
O4 C40 N4 118.8(8) . . ?
N5 C40 N4 119.8(8) . . ?
N5 C41 H41A 109.5 . . ?
N5 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N5 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 N5 111.9(9) . . ?
C43 C42 H42A 109.2 . . ?
N5 C42 H42A 109.2 . . ?
C43 C42 H42B 109.2 . . ?
N5 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C44 C43 C42 121.8(10) . . ?
C44 C43 H43A 106.9 . . ?
C42 C43 H43A 106.9 . . ?
C44 C43 H43B 106.9 . . ?
C42 C43 H43B 106.9 . . ?
H43A C43 H43B 106.7 . . ?
C43 C44 N4 113.8(10) . . ?
C43 C44 H44A 108.8 . . ?
N4 C44 H44A 108.8 . . ?
C43 C44 H44B 108.8 . . ?
N4 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
C16 C45 H45A 109.5 . . ?
C16 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C16 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C18 C46 H46A 109.5 . . ?
C18 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C18 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C35 C47 H47A 109.5 . . ?
C35 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C35 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C37 C48 H48A 109.5 . . ?
C37 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C37 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O6 N1 O7 122.0(11) . . ?
O6 N1 O5 120.7(12) . . ?
O7 N1 O5 117.3(10) . . ?
O6 N1 Gd1 178.3(10) . . ?
O7 N1 Gd1 59.6(5) . . ?
O5 N1 Gd1 57.8(5) . . ?
O13 N2 O11 122.2(11) . . ?
O13 N2 O12 121.5(10) . . ?
O11 N2 O12 116.3(9) . . ?
O13 N2 Gd1 178.8(9) . . ?
O11 N2 Gd1 58.8(5) . . ?
O12 N2 Gd1 57.5(5) . . ?
O9 N3 O10 122.7(8) . . ?
O9 N3 O8 120.7(8) . . ?
O10 N3 O8 116.5(6) . . ?
O9 N3 Gd1 173.5(8) . . ?
O10 N3 Gd1 57.3(3) . . ?
O8 N3 Gd1 60.1(4) . . ?
C40 N4 C39 121.2(7) . . ?
C40 N4 C44 122.3(8) . . ?
C39 N4 C44 116.4(8) . . ?
C40 N5 C41 120.4(8) . . ?
C40 N5 C42 123.1(10) . . ?
C41 N5 C42 116.0(9) . . ?
P1 O1 Gd1 158.8(3) . . ?
C16 O2 P1 126.7(5) . . ?
C18 O3 P1 129.8(6) . . ?
C40 O4 Gd1 163.0(5) . . ?
N1 O5 Gd1 96.7(7) . . ?
N1 O7 Gd1 95.2(6) . . ?
N3 O8 Gd1 94.3(4) . . ?
N3 O10 Gd1 97.4(4) . . ?
N2 O11 Gd1 95.9(6) . . ?
N2 O12 Gd1 97.1(6) . . ?
P2 O14 Gd1 151.4(3) . . ?
C35 O15 P2 126.6(5) . . ?
C37 O16 P2 126.1(5) . . ?
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 O4 2.320(4) . ?
Gd1 O1 2.330(4) . ?
Gd1 O14 2.341(4) . ?
Gd1 O10 2.464(5) . ?
Gd1 O5 2.486(6) . ?
Gd1 O12 2.494(6) . ?
Gd1 O11 2.523(6) . ?
Gd1 O8 2.525(5) . ?
Gd1 O7 2.528(5) . ?
Gd1 N3 2.904(7) . ?
Gd1 N1 2.920(11) . ?
Gd1 N2 2.934(10) . ?
P1 O1 1.490(4) . ?
P1 O3 1.552(6) . ?
P1 O2 1.554(5) . ?
P1 C1 1.780(7) . ?
P2 O14 1.486(4) . ?
P2 O16 1.539(6) . ?
P2 O15 1.562(4) . ?
P2 C20 1.802(6) . ?
C1 C2 1.520(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C15 1.410(9) . ?
C2 C3 1.411(9) . ?
C3 C4 1.409(10) . ?
C3 C8 1.436(9) . ?
C4 C5 1.345(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.404(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.329(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.429(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.384(10) . ?
C9 C10 1.389(11) . ?
C9 H9 0.9300 . ?
C10 C15 1.419(10) . ?
C10 C11 1.429(11) . ?
C11 C12 1.328(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.405(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.365(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.428(10) . ?
C14 H14 0.9300 . ?
C16 O2 1.432(9) . ?
C16 C17 1.472(11) . ?
C16 C45 1.508(11) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 O3 1.441(11) . ?
C18 C46 1.445(13) . ?
C18 C19 1.508(13) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.525(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.401(9) . ?
C21 C34 1.404(10) . ?
C22 C23 1.420(10) . ?
C22 C27 1.434(9) . ?
C23 C24 1.359(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.406(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.341(13) . ?
C25 H25 0.9300 . ?
C26 C27 1.431(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.377(11) . ?
C28 C29 1.378(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.415(11) . ?
C29 C34 1.433(9) . ?
C30 C31 1.326(13) . ?
C30 H30 0.9300 . ?
C31 C32 1.436(13) . ?
C31 H31 0.9300 . ?
C32 C33 1.353(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.424(10) . ?
C33 H33 0.9300 . ?
C35 O15 1.452(8) . ?
C35 C36 1.475(10) . ?
C35 C47 1.494(10) . ?
C35 H35 0.9800 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 O16 1.438(9) . ?
C37 C48 1.505(12) . ?
C37 C38 1.515(11) . ?
C37 H37 0.9800 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 N4 1.432(11) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 O4 1.274(8) . ?
C40 N5 1.332(12) . ?
C40 N4 1.342(11) . ?
C41 N5 1.445(13) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.437(14) . ?
C42 N5 1.455(10) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.371(14) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 N4 1.464(10) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
N1 O6 1.235(13) . ?
N1 O7 1.249(12) . ?
N1 O5 1.269(11) . ?
N2 O13 1.206(13) . ?
N2 O11 1.262(10) . ?
N2 O12 1.266(11) . ?
N3 O9 1.219(9) . ?
N3 O10 1.253(8) . ?
N3 O8 1.258(8) . ?
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
C41 H41A O11 0.96 2.63 3.218(10) 120.0 . yes
C20 H20B O8 0.97 2.52 3.325(8) 140.7 . yes
C17 H17A O10 0.96 2.67 3.131(12) 110.0 . 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 P1 C1 C2 -173.9(5) . . . . ?
O3 P1 C1 C2 -51.5(7) . . . . ?
O2 P1 C1 C2 60.2(7) . . . . ?
P1 C1 C2 C15 88.2(8) . . . . ?
P1 C1 C2 C3 -96.2(8) . . . . ?
C15 C2 C3 C4 179.9(8) . . . . ?
C1 C2 C3 C4 4.3(12) . . . . ?
C15 C2 C3 C8 3.9(11) . . . . ?
C1 C2 C3 C8 -171.7(7) . . . . ?
C2 C3 C4 C5 -177.8(8) . . . . ?
C8 C3 C4 C5 -1.7(12) . . . . ?
C3 C4 C5 C6 2.3(15) . . . . ?
C4 C5 C6 C7 -0.8(16) . . . . ?
C5 C6 C7 C8 -1.1(15) . . . . ?
C6 C7 C8 C9 179.7(9) . . . . ?
C6 C7 C8 C3 1.5(13) . . . . ?
C4 C3 C8 C9 -178.4(7) . . . . ?
C2 C3 C8 C9 -2.1(12) . . . . ?
C4 C3 C8 C7 -0.2(11) . . . . ?
C2 C3 C8 C7 176.1(7) . . . . ?
C7 C8 C9 C10 -178.0(8) . . . . ?
C3 C8 C9 C10 0.2(13) . . . . ?
C8 C9 C10 C15 -0.1(13) . . . . ?
C8 C9 C10 C11 175.3(8) . . . . ?
C9 C10 C11 C12 -176.9(9) . . . . ?
C15 C10 C11 C12 -1.5(14) . . . . ?
C10 C11 C12 C13 -2.9(16) . . . . ?
C11 C12 C13 C14 4.4(17) . . . . ?
C12 C13 C14 C15 -1.3(15) . . . . ?
C3 C2 C15 C10 -3.8(12) . . . . ?
C1 C2 C15 C10 171.8(7) . . . . ?
C3 C2 C15 C14 178.3(7) . . . . ?
C1 C2 C15 C14 -6.0(12) . . . . ?
C9 C10 C15 C2 1.9(12) . . . . ?
C11 C10 C15 C2 -173.5(8) . . . . ?
C9 C10 C15 C14 179.8(8) . . . . ?
C11 C10 C15 C14 4.4(12) . . . . ?
C13 C14 C15 C2 174.8(9) . . . . ?
C13 C14 C15 C10 -3.0(13) . . . . ?
O14 P2 C20 C21 155.0(5) . . . . ?
O16 P2 C20 C21 27.9(6) . . . . ?
O15 P2 C20 C21 -81.4(5) . . . . ?
P2 C20 C21 C22 87.2(8) . . . . ?
P2 C20 C21 C34 -96.6(7) . . . . ?
C34 C21 C22 C23 -178.1(8) . . . . ?
C20 C21 C22 C23 -2.0(12) . . . . ?
C34 C21 C22 C27 1.4(12) . . . . ?
C20 C21 C22 C27 177.5(7) . . . . ?
C21 C22 C23 C24 178.1(8) . . . . ?
C27 C22 C23 C24 -1.4(12) . . . . ?
C22 C23 C24 C25 0.1(14) . . . . ?
C23 C24 C25 C26 0.5(15) . . . . ?
C24 C25 C26 C27 0.2(15) . . . . ?
C25 C26 C27 C28 -178.7(9) . . . . ?
C25 C26 C27 C22 -1.5(14) . . . . ?
C21 C22 C27 C28 -0.3(12) . . . . ?
C23 C22 C27 C28 179.3(8) . . . . ?
C21 C22 C27 C26 -177.5(7) . . . . ?
C23 C22 C27 C26 2.0(11) . . . . ?
C26 C27 C28 C29 176.1(8) . . . . ?
C22 C27 C28 C29 -1.0(14) . . . . ?
C27 C28 C29 C30 -176.4(9) . . . . ?
C27 C28 C29 C34 1.1(14) . . . . ?
C28 C29 C30 C31 176.5(10) . . . . ?
C34 C29 C30 C31 -1.0(16) . . . . ?
C29 C30 C31 C32 1.7(18) . . . . ?
C30 C31 C32 C33 -0.8(18) . . . . ?
C31 C32 C33 C34 -0.7(16) . . . . ?
C22 C21 C34 C33 176.6(8) . . . . ?
C20 C21 C34 C33 0.5(12) . . . . ?
C22 C21 C34 C29 -1.3(12) . . . . ?
C20 C21 C34 C29 -177.3(7) . . . . ?
C32 C33 C34 C21 -176.6(9) . . . . ?
C32 C33 C34 C29 1.3(14) . . . . ?
C28 C29 C34 C21 0.0(13) . . . . ?
C30 C29 C34 C21 177.6(8) . . . . ?
C28 C29 C34 C33 -178.0(8) . . . . ?
C30 C29 C34 C33 -0.4(13) . . . . ?
N5 C42 C43 C44 -30.9(16) . . . . ?
C42 C43 C44 N4 29.8(17) . . . . ?
O4 C40 N4 C39 0.2(11) . . . . ?
N5 C40 N4 C39 -179.5(8) . . . . ?
O4 C40 N4 C44 -175.3(7) . . . . ?
N5 C40 N4 C44 4.9(12) . . . . ?
C43 C44 N4 C40 -15.9(14) . . . . ?
C43 C44 N4 C39 168.3(9) . . . . ?
O4 C40 N5 C41 1.7(12) . . . . ?
N4 C40 N5 C41 -178.6(7) . . . . ?
O4 C40 N5 C42 173.4(7) . . . . ?
N4 C40 N5 C42 -6.8(13) . . . . ?
C43 C42 N5 C40 18.5(14) . . . . ?
C43 C42 N5 C41 -169.4(9) . . . . ?
O3 P1 O1 Gd1 -137.7(7) . . . . ?
O2 P1 O1 Gd1 102.3(8) . . . . ?
C1 P1 O1 Gd1 -21.4(9) . . . . ?
C17 C16 O2 P1 79.3(10) . . . . ?
C45 C16 O2 P1 -155.8(7) . . . . ?
O1 P1 O2 C16 -16.1(9) . . . . ?
O3 P1 O2 C16 -141.3(7) . . . . ?
C1 P1 O2 C16 107.5(7) . . . . ?
C46 C18 O3 P1 82.5(11) . . . . ?
C19 C18 O3 P1 -153.7(7) . . . . ?
O1 P1 O3 C18 -72.9(9) . . . . ?
O2 P1 O3 C18 52.1(8) . . . . ?
C1 P1 O3 C18 167.5(8) . . . . ?
N5 C40 O4 Gd1 -83(2) . . . . ?
N4 C40 O4 Gd1 97(2) . . . . ?
O6 N1 O5 Gd1 -179.2(10) . . . . ?
O7 N1 O5 Gd1 -1.6(9) . . . . ?
O6 N1 O7 Gd1 179.2(10) . . . . ?
O5 N1 O7 Gd1 1.6(9) . . . . ?
O9 N3 O8 Gd1 -172.5(10) . . . . ?
O10 N3 O8 Gd1 10.7(9) . . . . ?
O9 N3 O10 Gd1 172.2(10) . . . . ?
O8 N3 O10 Gd1 -11.0(9) . . . . ?
O13 N2 O11 Gd1 179.3(10) . . . . ?
O12 N2 O11 Gd1 -0.4(9) . . . . ?
O13 N2 O12 Gd1 -179.3(10) . . . . ?
O11 N2 O12 Gd1 0.4(9) . . . . ?
O16 P2 O14 Gd1 132.0(6) . . . . ?
O15 P2 O14 Gd1 -110.2(6) . . . . ?
C20 P2 O14 Gd1 6.5(8) . . . . ?
C36 C35 O15 P2 78.2(9) . . . . ?
C47 C35 O15 P2 -157.7(5) . . . . ?
O14 P2 O15 C35 -65.9(7) . . . . ?
O16 P2 O15 C35 57.5(6) . . . . ?
C20 P2 O15 C35 172.2(6) . . . . ?
C48 C37 O16 P2 88.2(8) . . . . ?
C38 C37 O16 P2 -146.6(6) . . . . ?
O14 P2 O16 C37 -30.1(7) . . . . ?
O15 P2 O16 C37 -154.5(6) . . . . ?
C20 P2 O16 C37 96.3(6) . . . . ?
