# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2191728'
loop_
_audit_author_name
_audit_author_address
'Xinda Huang'
;Nanjing University
China
;
_audit_update_record             
;
2022-07-21 deposited with the CCDC.	2022-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H54 Gd N5 O16 P2'
_chemical_formula_sum            'C44 H54 Gd N5 O16 P2'
_chemical_formula_weight         1128.11

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   11.555(7)
_cell_length_b                   19.054(12)
_cell_length_c                   23.235(16)
_cell_angle_alpha                90
_cell_angle_beta                 96.281(14)
_cell_angle_gamma                90
_cell_volume                     5085(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    4906
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      24.8

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_F_000             2300
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.438
_shelx_estimated_absorpt_T_min   0.715
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_process_details   'SADABS 2016/2'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16762
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.070
_diffrn_reflns_theta_max         26.567
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5251
_reflns_number_gt                4017
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0737P)²+12.3933P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5251
_refine_ls_number_parameters     364
_refine_ls_number_restraints     426
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1449
_refine_ls_wR_factor_gt          0.1312
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.500000 0.68708(2) 0.250000 0.04868(15) Uani 1 2 d DS T P . .
P1 P 0.62201(16) 0.69343(10) 0.40245(7) 0.0664(4) Uani 1 1 d . U . . .
C1 C 0.5320(6) 0.6265(4) 0.4263(2) 0.0649(13) Uani 1 1 d . U . . .
H1A H 0.452179 0.643052 0.421119 0.078 Uiso 1 1 calc R U . . .
H1B H 0.536562 0.586156 0.401150 0.078 Uiso 1 1 calc R U . . .
C2 C 0.5587(5) 0.6019(3) 0.4885(3) 0.0619(11) Uani 1 1 d . U . . .
C3 C 0.6354(6) 0.5474(4) 0.5021(3) 0.0735(12) Uani 1 1 d . U . . .
C4 C 0.6943(7) 0.5128(4) 0.4598(4) 0.0915(16) Uani 1 1 d . U . . .
H4 H 0.681245 0.527437 0.421489 0.110 Uiso 1 1 calc R U . . .
C5 C 0.7692(8) 0.4592(5) 0.4736(5) 0.1084(18) Uani 1 1 d . U . . .
H5 H 0.807355 0.437686 0.445124 0.130 Uiso 1 1 calc R U . . .
C6 C 0.7886(8) 0.4366(5) 0.5308(5) 0.1098(19) Uani 1 1 d . U . . .
H6 H 0.840114 0.399643 0.539533 0.132 Uiso 1 1 calc R U . . .
C7 C 0.7372(7) 0.4650(5) 0.5733(4) 0.1001(17) Uani 1 1 d . U . . .
H7 H 0.753097 0.448360 0.611002 0.120 Uiso 1 1 calc R U . . .
C8 C 0.6557(7) 0.5227(4) 0.5607(4) 0.0821(13) Uani 1 1 d . U . . .
C9 C 0.5993(7) 0.5542(4) 0.6014(3) 0.0860(15) Uani 1 1 d . U . . .
H9 H 0.613445 0.538259 0.639378 0.103 Uiso 1 1 calc R U . . .
C10 C 0.5222(7) 0.6085(4) 0.5901(3) 0.0857(14) Uani 1 1 d . U . . .
C11 C 0.4635(9) 0.6401(5) 0.6339(4) 0.1067(18) Uani 1 1 d . U . . .
H11 H 0.477381 0.623905 0.671831 0.128 Uiso 1 1 calc R U . . .
C12 C 0.3912(10) 0.6911(6) 0.6220(5) 0.1156(19) Uani 1 1 d . U . . .
H12 H 0.354158 0.710234 0.651952 0.139 Uiso 1 1 calc R U . . .
C13 C 0.3659(9) 0.7189(5) 0.5665(4) 0.1071(18) Uani 1 1 d . U . . .
H13 H 0.313094 0.755570 0.559618 0.129 Uiso 1 1 calc R U . . .
C14 C 0.4207(7) 0.6907(4) 0.5219(4) 0.0891(15) Uani 1 1 d . U . . .
H14 H 0.404897 0.708998 0.484765 0.107 Uiso 1 1 calc R U . . .
C15 C 0.5011(6) 0.6344(4) 0.5318(3) 0.0731(12) Uani 1 1 d . U . . .
C16 C 0.8458(8) 0.6933(5) 0.3929(5) 0.107(2) Uani 1 1 d . U . . .
H16A H 0.819254 0.718830 0.357793 0.129 Uiso 1 1 calc R U . . .
H16B H 0.890805 0.725135 0.419084 0.129 Uiso 1 1 calc R U . . .
C17 C 0.9142(11) 0.6381(7) 0.3798(5) 0.151(3) Uani 1 1 d . U . . .
H17A H 0.868553 0.606607 0.354129 0.226 Uiso 1 1 d R U . . .
H17B H 0.978491 0.655295 0.361166 0.226 Uiso 1 1 d R U . . .
H17C H 0.943081 0.613659 0.414744 0.226 Uiso 1 1 d R U . . .
C18 C 0.6420(9) 0.8262(5) 0.4300(4) 0.105(2) Uani 1 1 d . U . . .
H18A H 0.696237 0.841921 0.462226 0.125 Uiso 1 1 calc R U . . .
H18B H 0.682531 0.825763 0.395548 0.125 Uiso 1 1 calc R U . . .
C19 C 0.5490(11) 0.8722(6) 0.4221(6) 0.152(4) Uani 1 1 d . U . . .
H19A H 0.543295 0.895666 0.458270 0.229 Uiso 1 1 d R U . . .
H19B H 0.563486 0.906103 0.393110 0.229 Uiso 1 1 d R U . . .
H19C H 0.477371 0.848114 0.410025 0.229 Uiso 1 1 d R U . . .
C20 C 0.7067(10) 0.8683(6) 0.2494(6) 0.143(4) Uani 1 1 d . U . . .
H20A H 0.712380 0.850991 0.210977 0.215 Uiso 1 1 d R U . . .
H20B H 0.771165 0.898786 0.261038 0.215 Uiso 1 1 d R U . . .
H20C H 0.707867 0.829494 0.275946 0.215 Uiso 1 1 d R U . . .
C21 C 0.500000 0.8730(5) 0.250000 0.084(3) Uani 1 2 d S TU P . .
C22 C 0.6076(12) 0.9838(5) 0.2482(6) 0.157(4) Uani 1 1 d . U . . .
H22A H 0.660950 0.999580 0.280812 0.189 Uiso 1 1 calc R U . . .
H22B H 0.639672 0.997239 0.212952 0.189 Uiso 1 1 calc R U . . .
C23 C 0.500000 1.0162(9) 0.250000 0.175(5) Uani 1 2 d S TU P . .
H23A H 0.490429 1.046867 0.216462 0.210 Uiso 0.5 1 calc R U P . .
H23B H 0.509572 1.046870 0.283536 0.210 Uiso 0.5 1 calc R U P . .
N1 N 0.5969(8) 0.9073(4) 0.2503(4) 0.114(2) Uani 1 1 d . U . . .
N3 N 0.5442(13) 0.5377(5) 0.2556(6) 0.094(3) Uani 0.5 1 d D U P . .
O1 O 0.5974(4) 0.7095(3) 0.34018(18) 0.0772(12) Uani 1 1 d . U . . .
O2 O 0.7479(4) 0.6682(3) 0.4192(2) 0.0887(12) Uani 1 1 d . U . . .
O3 O 0.6033(5) 0.7581(3) 0.4411(2) 0.0879(12) Uani 1 1 d . U . . .
O4 O 0.500000 0.8071(3) 0.250000 0.080(2) Uani 1 2 d S T P A .
N2 N 0.7237(8) 0.6723(7) 0.2011(4) 0.083(2) Uani 0.575(9) 1 d D U P A 1
O5 O 0.6380(8) 0.6995(5) 0.1733(4) 0.076(2) Uani 0.575(9) 1 d D U P A 1
O6 O 0.7215(8) 0.6673(6) 0.2540(4) 0.096(2) Uani 0.575(9) 1 d D U P A 1
O7 O 0.8100(10) 0.6579(11) 0.1767(6) 0.100(4) Uani 0.575(9) 1 d D U P A 1
N2' N 0.7212(10) 0.6576(7) 0.2093(7) 0.085(2) Uani 0.425(9) 1 d D U P A 2
O5' O 0.6705(12) 0.7149(7) 0.2022(7) 0.088(3) Uani 0.425(9) 1 d D U P A 2
O6' O 0.6702(11) 0.6138(7) 0.2373(6) 0.092(3) Uani 0.425(9) 1 d D U P A 2
O7' O 0.8200(13) 0.6477(13) 0.1964(9) 0.098(4) Uani 0.425(9) 1 d D U P A 2
O8 O 0.5236(13) 0.5673(6) 0.2077(5) 0.089(3) Uani 0.5 1 d D U P A .
O8' O 0.4416(13) 0.5728(6) 0.2003(5) 0.093(3) Uani 0.5 1 d . U P A .
O9 O 0.5500(11) 0.4727(5) 0.2561(5) 0.103(3) Uani 0.5 1 d D U P A .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.286(6) . ?
Gd1 O1 2.307(4) 2_655 ?
Gd1 O1 2.307(4) . ?
Gd1 O5' 2.423(13) . ?
Gd1 O5' 2.423(13) 2_655 ?
Gd1 O6' 2.456(11) 2_655 ?
Gd1 O6' 2.456(11) . ?
Gd1 O8 2.512(11) . ?
Gd1 O8 2.512(11) 2_655 ?
Gd1 O8' 2.522(13) 2_655 ?
Gd1 O8' 2.522(13) . ?
Gd1 O5 2.529(9) . ?
P1 O1 1.476(4) . ?
P1 O2 1.541(6) . ?
P1 O3 1.553(6) . ?
P1 C1 1.772(6) . ?
C1 C2 1.518(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.380(10) . ?
C2 C15 1.409(9) . ?
C3 C4 1.416(11) . ?
C3 C8 1.436(10) . ?
C4 C5 1.355(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.324(13) . ?
C6 H6 0.9300 . ?
C7 C8 1.456(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.348(11) . ?
C9 C10 1.371(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.418(12) . ?
C10 C15 1.439(10) . ?
C11 C12 1.292(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.397(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.422(11) . ?
C14 H14 0.9300 . ?
C16 C17 1.369(14) . ?
C16 O2 1.426(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9622 . ?
C17 H17B 0.9578 . ?
C17 H17C 0.9629 . ?
C18 C19 1.384(14) . ?
C18 O3 1.406(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9613 . ?
C19 H19B 0.9603 . ?
C19 H19C 0.9606 . ?
C20 N1 1.472(13) . ?
C20 H20A 0.9614 . ?
C20 H20B 0.9605 . ?
C20 H20C 0.9608 . ?
C21 O4 1.256(11) . ?
C21 N1 1.297(9) 2_655 ?
C21 N1 1.297(9) . ?
C22 C23 1.394(13) . ?
C22 N1 1.463(12) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
N3 N3 1.03(3) 2_655 ?
N3 O8' 1.220(15) 2_655 ?
N3 O9 1.239(10) . ?
N3 O8 1.248(10) . ?
N3 O8 1.34(2) 2_655 ?
N3 O9 1.651(14) 2_655 ?
N3 O8' 1.780(17) . ?
N2 O7 1.232(7) . ?
N2 O5 1.235(7) . ?
N2 O6 1.237(7) . ?
N2' O7' 1.226(7) . ?
N2' O5' 1.241(7) . ?
N2' O6' 1.246(8) . ?
O8 O8' 0.950(17) . ?
O9 O9 1.16(2) 2_655 ?

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 79.35(13) . 2_655 ?
O4 Gd1 O1 79.35(13) . . ?
O1 Gd1 O1 158.7(3) 2_655 . ?
O4 Gd1 O5' 77.4(3) . . ?
O1 Gd1 O5' 83.3(4) 2_655 . ?
O1 Gd1 O5' 92.0(4) . . ?
O4 Gd1 O5' 77.4(3) . 2_655 ?
O1 Gd1 O5' 92.0(4) 2_655 2_655 ?
O1 Gd1 O5' 83.3(4) . 2_655 ?
O4 Gd1 O6' 124.7(3) . 2_655 ?
O1 Gd1 O6' 84.1(4) 2_655 2_655 ?
O1 Gd1 O6' 108.3(3) . 2_655 ?
O4 Gd1 O6' 124.7(3) . . ?
O1 Gd1 O6' 108.3(3) 2_655 . ?
O1 Gd1 O6' 84.1(4) . . ?
O5' Gd1 O6' 50.8(3) . . ?
O5' Gd1 O6' 151.8(5) 2_655 . ?
O6' Gd1 O6' 110.7(6) 2_655 . ?
O4 Gd1 O8 155.3(3) . . ?
O1 Gd1 O8 82.8(3) 2_655 . ?
O1 Gd1 O8 117.4(3) . . ?
O5' Gd1 O8 83.7(4) . . ?
O5' Gd1 O8 120.4(4) 2_655 . ?
O6' Gd1 O8 69.7(4) 2_655 . ?
O6' Gd1 O8 46.7(5) . . ?
O4 Gd1 O8 155.3(3) . 2_655 ?
O1 Gd1 O8 117.4(3) 2_655 2_655 ?
O1 Gd1 O8 82.8(3) . 2_655 ?
O8 Gd1 O8 49.4(5) . 2_655 ?
O4 Gd1 O8' 149.7(3) . 2_655 ?
O1 Gd1 O8' 130.9(3) 2_655 2_655 ?
O1 Gd1 O8' 70.4(3) . 2_655 ?
O8 Gd1 O8' 50.2(3) . 2_655 ?
O8 Gd1 O8' 21.7(4) 2_655 2_655 ?
O4 Gd1 O8' 149.7(3) . . ?
O1 Gd1 O8' 70.4(3) 2_655 . ?
O1 Gd1 O8' 130.9(3) . . ?
O5' Gd1 O8' 99.7(5) . . ?
O5' Gd1 O8' 102.0(4) 2_655 . ?
O6' Gd1 O8' 52.1(4) 2_655 . ?
O6' Gd1 O8' 68.4(5) . . ?
O8 Gd1 O8' 21.7(4) . . ?
O8 Gd1 O8' 50.2(3) 2_655 . ?
O8' Gd1 O8' 60.6(5) 2_655 . ?
O4 Gd1 O5 84.7(2) . . ?
O1 Gd1 O5 68.0(2) 2_655 . ?
O1 Gd1 O5 109.9(3) . . ?
O8 Gd1 O5 72.8(4) . . ?
O8 Gd1 O5 117.7(4) 2_655 . ?
O8' Gd1 O5 104.2(4) 2_655 . ?
O8' Gd1 O5 85.2(4) . . ?
O1 P1 O2 112.8(3) . . ?
O1 P1 O3 112.2(3) . . ?
O2 P1 O3 106.8(3) . . ?
O1 P1 C1 113.5(3) . . ?
O2 P1 C1 105.5(3) . . ?
O3 P1 C1 105.5(3) . . ?
C2 C1 P1 117.1(4) . . ?
C2 C1 H1A 108.0 . . ?
P1 C1 H1A 108.0 . . ?
C2 C1 H1B 108.0 . . ?
P1 C1 H1B 108.0 . . ?
H1A C1 H1B 107.3 . . ?
C3 C2 C15 120.6(6) . . ?
C3 C2 C1 120.6(7) . . ?
C15 C2 C1 118.8(6) . . ?
C2 C3 C4 122.4(7) . . ?
C2 C3 C8 119.9(7) . . ?
C4 C3 C8 117.7(7) . . ?
C5 C4 C3 122.0(9) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 119.4(10) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 123.2(10) . . ?
C7 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
C6 C7 C8 119.4(9) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C3 118.6(8) . . ?
C9 C8 C7 123.1(8) . . ?
C3 C8 C7 118.3(9) . . ?
C8 C9 C10 123.8(7) . . ?
C8 C9 H9 118.1 . . ?
C10 C9 H9 118.1 . . ?
C9 C10 C11 122.3(8) . . ?
C9 C10 C15 118.6(8) . . ?
C11 C10 C15 119.1(9) . . ?
C12 C11 C10 121.0(10) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 123.3(11) . . ?
C11 C12 H12 118.4 . . ?
C13 C12 H12 118.4 . . ?
C14 C13 C12 118.6(10) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C13 C14 C15 121.2(9) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C2 C15 C14 124.6(7) . . ?
C2 C15 C10 118.5(7) . . ?
C14 C15 C10 116.8(8) . . ?
C17 C16 O2 110.0(10) . . ?
C17 C16 H16A 109.7 . . ?
O2 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
O2 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C16 C17 H17A 109.0 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 109.4 . . ?
C16 C17 H17C 109.9 . . ?
H17A C17 H17C 109.7 . . ?
H17B C17 H17C 109.4 . . ?
C19 C18 O3 110.5(10) . . ?
C19 C18 H18A 109.5 . . ?
O3 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
O3 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C18 C19 H19A 107.7 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 111.6 . . ?
H19A C19 H19C 109.8 . . ?
H19B C19 H19C 109.2 . . ?
N1 C20 H20A 109.4 . . ?
N1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.7 . . ?
N1 C20 H20C 109.4 . . ?
H20A C20 H20C 109.6 . . ?
H20B C20 H20C 109.2 . . ?
O4 C21 N1 120.3(6) . 2_655 ?
O4 C21 N1 120.3(6) . . ?
N1 C21 N1 119.3(11) 2_655 . ?
C23 C22 N1 111.2(13) . . ?
C23 C22 H22A 109.4 . . ?
N1 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
N1 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C22 127.3(17) . 2_655 ?
C22 C23 H23A 105.5 . . ?
C22 C23 H23A 105.5 2_655 . ?
C22 C23 H23B 105.5 . . ?
C22 C23 H23B 105.5 2_655 . ?
H23A C23 H23B 106.1 . . ?
C21 N1 C22 125.4(10) . . ?
C21 N1 C20 119.3(8) . . ?
C22 N1 C20 115.3(9) . . ?
N3 N3 O8' 104.6(18) 2_655 2_655 ?
N3 N3 O9 93.1(9) 2_655 . ?
O8' N3 O9 122.5(11) 2_655 . ?
N3 N3 O8 71.7(14) 2_655 . ?
O8' N3 O8 119.8(9) 2_655 . ?
O9 N3 O8 117.8(13) . . ?
N3 N3 O8 61.8(13) 2_655 2_655 ?
O8' N3 O8 43.1(9) 2_655 2_655 ?
O9 N3 O8 116.5(12) . 2_655 ?
O8 N3 O8 108.0(11) . 2_655 ?
N3 N3 O9 48.6(5) 2_655 2_655 ?
O8' N3 O9 125.1(12) 2_655 2_655 ?
O9 N3 O9 44.5(10) . 2_655 ?
O8 N3 O9 97.7(11) . 2_655 ?
O8 N3 O9 90.0(11) 2_655 2_655 ?
N3 N3 O8' 41.5(10) 2_655 . ?
O8' N3 O8' 114.7(12) 2_655 . ?
O9 N3 O8' 114.4(11) . . ?
O8 N3 O8' 30.6(8) . . ?
O8 N3 O8' 85.0(8) 2_655 . ?
O9 N3 O8' 77.7(8) 2_655 . ?
P1 O1 Gd1 151.0(3) . . ?
C16 O2 P1 124.0(5) . . ?
C18 O3 P1 124.0(6) . . ?
C21 O4 Gd1 180.0 . . ?
O7 N2 O5 119.7(8) . . ?
O7 N2 O6 123.2(9) . . ?
O5 N2 O6 116.7(8) . . ?
N2 O5 Gd1 97.1(6) . . ?
N2 O6 Gd1 94.6(6) . . ?
O7' N2' O5' 122.8(11) . . ?
O7' N2' O6' 122.0(10) . . ?
O5' N2' O6' 114.5(9) . . ?
O7' N2' Gd1 174.3(14) . . ?
O5' N2' Gd1 56.5(6) . . ?
O6' N2' Gd1 58.1(6) . . ?
N2' O5' Gd1 98.2(7) . . ?
N2' O6' Gd1 96.4(7) . . ?
O8' O8 N3 107.4(16) . . ?
O8' O8 N3 61.4(13) . 2_655 ?
N3 O8 N3 46.4(13) . 2_655 ?
O8' O8 Gd1 79.7(12) . . ?
N3 O8 Gd1 94.6(8) . . ?
N3 O8 Gd1 92.1(7) 2_655 . ?
O8 O8' N3 75.5(14) . 2_655 ?
O8 O8' N3 42.0(10) . . ?
N3 O8' N3 33.9(12) 2_655 . ?
O8 O8' Gd1 78.5(13) . . ?
N3 O8' Gd1 94.8(7) 2_655 . ?
N3 O8' Gd1 82.6(6) . . ?
O9 O9 N3 86.9(9) 2_655 . ?
O9 O9 N3 48.6(5) 2_655 2_655 ?
N3 O9 N3 38.4(11) . 2_655 ?

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 174.5(5) . . . . ?
O2 P1 C1 C2 50.5(6) . . . . ?
O3 P1 C1 C2 -62.3(6) . . . . ?
P1 C1 C2 C3 -89.8(7) . . . . ?
P1 C1 C2 C15 92.0(7) . . . . ?
C15 C2 C3 C4 179.4(6) . . . . ?
C1 C2 C3 C4 1.3(10) . . . . ?
C15 C2 C3 C8 0.9(9) . . . . ?
C1 C2 C3 C8 -177.2(6) . . . . ?
C2 C3 C4 C5 -179.8(7) . . . . ?
C8 C3 C4 C5 -1.2(11) . . . . ?
C3 C4 C5 C6 0.6(13) . . . . ?
C4 C5 C6 C7 -0.1(15) . . . . ?
C5 C6 C7 C8 0.3(14) . . . . ?
C2 C3 C8 C9 -0.5(10) . . . . ?
C4 C3 C8 C9 -179.1(7) . . . . ?
C2 C3 C8 C7 180.0(6) . . . . ?
C4 C3 C8 C7 1.4(10) . . . . ?
C6 C7 C8 C9 179.6(8) . . . . ?
C6 C7 C8 C3 -1.0(12) . . . . ?
C3 C8 C9 C10 0.6(11) . . . . ?
C7 C8 C9 C10 -179.9(7) . . . . ?
C8 C9 C10 C11 179.5(8) . . . . ?
C8 C9 C10 C15 -1.0(12) . . . . ?
C9 C10 C11 C12 -179.9(9) . . . . ?
C15 C10 C11 C12 0.6(14) . . . . ?
C10 C11 C12 C13 -0.4(17) . . . . ?
C11 C12 C13 C14 -0.1(16) . . . . ?
C12 C13 C14 C15 0.4(13) . . . . ?
C3 C2 C15 C14 180.0(7) . . . . ?
C1 C2 C15 C14 -1.8(10) . . . . ?
C3 C2 C15 C10 -1.3(9) . . . . ?
C1 C2 C15 C10 176.9(6) . . . . ?
C13 C14 C15 C2 178.6(7) . . . . ?
C13 C14 C15 C10 -0.1(11) . . . . ?
C9 C10 C15 C2 1.3(10) . . . . ?
C11 C10 C15 C2 -179.2(7) . . . . ?
C9 C10 C15 C14 -179.9(7) . . . . ?
C11 C10 C15 C14 -0.4(11) . . . . ?
N1 C22 C23 C22 -1.8(7) . . . 2_655 ?
O4 C21 N1 C22 177.7(9) . . . . ?
N1 C21 N1 C22 -2.3(9) 2_655 . . . ?
O4 C21 N1 C20 1.2(11) . . . . ?
N1 C21 N1 C20 -178.8(11) 2_655 . . . ?
C23 C22 N1 C21 4.2(16) . . . . ?
C23 C22 N1 C20 -179.2(9) . . . . ?
O2 P1 O1 Gd1 114.6(7) . . . . ?
O3 P1 O1 Gd1 -124.8(7) . . . . ?
C1 P1 O1 Gd1 -5.3(9) . . . . ?
C17 C16 O2 P1 -134.3(8) . . . . ?
O1 P1 O2 C16 34.5(8) . . . . ?
O3 P1 O2 C16 -89.2(7) . . . . ?
C1 P1 O2 C16 158.9(7) . . . . ?
C19 C18 O3 P1 119.7(9) . . . . ?
O1 P1 O3 C18 -44.1(7) . . . . ?
O2 P1 O3 C18 80.0(7) . . . . ?
C1 P1 O3 C18 -168.1(7) . . . . ?
O7 N2 O5 Gd1 169.6(13) . . . . ?
O6 N2 O5 Gd1 -17.2(14) . . . . ?
O7 N2 O6 Gd1 -170.3(14) . . . . ?
O5 N2 O6 Gd1 16.7(13) . . . . ?
O7' N2' O5' Gd1 -173.2(17) . . . . ?
O6' N2' O5' Gd1 -2.1(17) . . . . ?
O7' N2' O6' Gd1 173.3(17) . . . . ?
O5' N2' O6' Gd1 2.1(17) . . . . ?
N3 N3 O8 O8' 7.9(14) 2_655 . . . ?
O8' N3 O8 O8' -89(2) 2_655 . . . ?
O9 N3 O8 O8' 91.6(19) . . . . ?
O8 N3 O8 O8' -43(2) 2_655 . . . ?
O9 N3 O8 O8' 49.5(16) 2_655 . . . ?
O8' N3 O8 N3 -96.7(18) 2_655 . . 2_655 ?
O9 N3 O8 N3 83.7(13) . . . 2_655 ?
O8 N3 O8 N3 -50.9(12) 2_655 . . 2_655 ?
O9 N3 O8 N3 41.6(6) 2_655 . . 2_655 ?
O8' N3 O8 N3 -7.9(14) . . . 2_655 ?
N3 N3 O8 Gd1 88.6(7) 2_655 . . . ?
O8' N3 O8 Gd1 -8.1(16) 2_655 . . . ?
O9 N3 O8 Gd1 172.3(13) . . . . ?
O8 N3 O8 Gd1 37.6(10) 2_655 . . . ?
O9 N3 O8 Gd1 130.2(8) 2_655 . . . ?
O8' N3 O8 Gd1 80.6(14) . . . . ?
N3 O8 O8' N3 -6.5(12) . . . 2_655 ?
Gd1 O8 O8' N3 -98.1(6) . . . 2_655 ?
N3 O8 O8' N3 6.5(12) 2_655 . . . ?
Gd1 O8 O8' N3 -91.6(11) . . . . ?
N3 O8 O8' Gd1 91.6(11) . . . . ?
N3 O8 O8' Gd1 98.1(6) 2_655 . . . ?
N3 N3 O8' O8 -169(2) 2_655 . . . ?
O8' N3 O8' O8 107.2(17) 2_655 . . . ?
O9 N3 O8' O8 -104(2) . . . . ?
O8 N3 O8' O8 139(2) 2_655 . . . ?
O9 N3 O8' O8 -129.5(17) 2_655 . . . ?
O8' N3 O8' N3 -84.1(19) 2_655 . . 2_655 ?
O9 N3 O8' N3 64.9(10) . . . 2_655 ?
O8 N3 O8' N3 169(2) . . . 2_655 ?
O8 N3 O8' N3 -52.0(12) 2_655 . . 2_655 ?
O9 N3 O8' N3 39.1(8) 2_655 . . 2_655 ?
N3 N3 O8' Gd1 110.3(10) 2_655 . . . ?
O8' N3 O8' Gd1 26.1(10) 2_655 . . . ?
O9 N3 O8' Gd1 175.2(12) . . . . ?
O8 N3 O8' Gd1 -81.1(15) . . . . ?
O8 N3 O8' Gd1 58.3(6) 2_655 . . . ?
O9 N3 O8' Gd1 149.4(7) 2_655 . . . ?
N3 N3 O9 O9 -0.4(19) 2_655 . . 2_655 ?
O8' N3 O9 O9 109.0(19) 2_655 . . 2_655 ?
O8 N3 O9 O9 -71.4(19) . . . 2_655 ?
O8 N3 O9 O9 59.5(18) 2_655 . . 2_655 ?
O8' N3 O9 O9 -37.4(17) . . . 2_655 ?
O8' N3 O9 N3 109(3) 2_655 . . 2_655 ?
O8 N3 O9 N3 -71.0(17) . . . 2_655 ?
O8 N3 O9 N3 59.9(16) 2_655 . . 2_655 ?
O9 N3 O9 N3 0.4(19) 2_655 . . 2_655 ?
O8' N3 O9 N3 -37.0(10) . . . 2_655 ?

_refine_diff_density_max         0.996
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.094



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2LT
_database_code_depnum_ccdc_archive 'CCDC 2191730'
loop_
_audit_author_name
_audit_author_address
'Xinda Huang'
;Nanjing University
China
;
_audit_update_record             
;
2022-07-21 deposited with the CCDC.	2022-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H54 Gd N5 O16 P2'
_chemical_formula_sum            'C44 H54 Gd N5 O16 P2'
_chemical_formula_weight         1128.11

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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'
'-x, -y, -z'

_cell_length_a                   10.9046(19)
_cell_length_b                   11.0745(18)
_cell_length_c                   23.236(4)
_cell_angle_alpha                87.693(5)
_cell_angle_beta                 88.109(5)
_cell_angle_gamma                61.649(5)
_cell_volume                     2467.1(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    260(2)
_cell_measurement_reflns_used    8386
_cell_measurement_theta_min      2.2445
_cell_measurement_theta_max      26.303

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_F_000             1150
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.482
_shelx_estimated_absorpt_T_min   0.708
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_process_details   'SADABS 2016/2'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      260(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20771
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.090
_diffrn_reflns_theta_max         26.448
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             10070
_reflns_number_gt                8303
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  " 'SHELXL-2018/3 (Sheldrick, 2018)"
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0558P)²+1.9948P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10070
_refine_ls_number_parameters     619
_refine_ls_number_restraints     536
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1132
_refine_ls_wR_factor_gt          0.1053
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.35388(2) 0.23613(2) 0.75286(2) 0.04155(8) Uani 1 1 d . . . . .
P1 P 0.37477(14) 0.15299(13) 0.59939(5) 0.0481(3) Uani 1 1 d . U . . .
P2 P 0.36880(14) 0.40937(15) 0.88155(5) 0.0517(3) Uani 1 1 d . U . . .
C1 C 0.2474(5) 0.3201(5) 0.57595(18) 0.0494(10) Uani 1 1 d . U . . .
H1A H 0.166943 0.349325 0.601615 0.059 Uiso 1 1 calc R U . . .
H1B H 0.285418 0.382449 0.580414 0.059 Uiso 1 1 calc R U . . .
C2 C 0.1974(5) 0.3362(5) 0.51485(18) 0.0467(10) Uani 1 1 d . U . . .
C3 C 0.2611(5) 0.3771(5) 0.47028(19) 0.0512(11) Uani 1 1 d . U . . .
C4 C 0.3784(6) 0.3980(6) 0.4782(2) 0.0610(12) Uani 1 1 d . U . . .
H4 H 0.418606 0.381403 0.514281 0.073 Uiso 1 1 calc R U . . .
C5 C 0.4322(7) 0.4419(7) 0.4337(3) 0.0782(15) Uani 1 1 d . U . . .
H5 H 0.510959 0.451630 0.439511 0.094 Uiso 1 1 calc R U . . .
C6 C 0.3716(8) 0.4729(8) 0.3792(3) 0.0940(19) Uani 1 1 d . U . . .
H6 H 0.407517 0.506960 0.349783 0.113 Uiso 1 1 calc R U . . .
C7 C 0.2633(8) 0.4536(7) 0.3696(2) 0.0829(17) Uani 1 1 d . U . . .
H7 H 0.225616 0.472350 0.332938 0.100 Uiso 1 1 calc R U . . .
C8 C 0.2035(6) 0.4054(5) 0.4134(2) 0.0621(12) Uani 1 1 d . U . . .
C9 C 0.0920(6) 0.3841(6) 0.4036(2) 0.0675(14) Uani 1 1 d . U . . .
H9 H 0.055390 0.401575 0.366798 0.081 Uiso 1 1 calc R U . . .
C10 C 0.0317(6) 0.3379(5) 0.4461(3) 0.0648(13) Uani 1 1 d . U . . .
C11 C -0.0836(7) 0.3147(7) 0.4352(3) 0.0868(17) Uani 1 1 d . U . . .
H11 H -0.118787 0.328955 0.398205 0.104 Uiso 1 1 calc R U . . .
C12 C -0.1412(8) 0.2728(8) 0.4775(4) 0.100(2) Uani 1 1 d . U . . .
H12 H -0.215199 0.257004 0.469368 0.120 Uiso 1 1 calc R U . . .
C13 C -0.0923(8) 0.2520(7) 0.5342(4) 0.0969(19) Uani 1 1 d . U . . .
H13 H -0.134821 0.223865 0.563224 0.116 Uiso 1 1 calc R U . . .
C14 C 0.0157(6) 0.2726(6) 0.5465(3) 0.0738(15) Uani 1 1 d . U . . .
H14 H 0.046375 0.259401 0.584289 0.089 Uiso 1 1 calc R U . . .
C15 C 0.0839(6) 0.3141(5) 0.5035(2) 0.0563(11) Uani 1 1 d . U . . .
C16 C 0.3640(11) -0.0799(9) 0.6103(5) 0.133(3) Uani 1 1 d D U . . .
H16A H 0.401715 -0.151933 0.582326 0.160 Uiso 1 1 calc R U . . .
H16B H 0.435037 -0.098545 0.638451 0.160 Uiso 1 1 calc R U . . .
C17 C 0.2414(14) -0.0747(13) 0.6383(5) 0.183(5) Uani 1 1 d D U . . .
H17A H 0.194849 0.007287 0.660117 0.275 Uiso 1 1 calc R U . . .
H17B H 0.268342 -0.153522 0.663656 0.275 Uiso 1 1 calc R U . . .
H17C H 0.179674 -0.074492 0.609751 0.275 Uiso 1 1 calc R U . . .
C18 C 0.6375(9) 0.0020(8) 0.5683(4) 0.107(2) Uani 1 1 d . U . . .
H18A H 0.628989 -0.057680 0.598047 0.128 Uiso 1 1 calc R U . . .
H18B H 0.666101 -0.048053 0.532800 0.128 Uiso 1 1 calc R U . . .
C19 C 0.7379(12) 0.0360(12) 0.5836(5) 0.164(4) Uani 1 1 d . U . . .
H19A H 0.791623 0.036345 0.550107 0.246 Uiso 1 1 calc R U . . .
H19B H 0.798041 -0.030205 0.611525 0.246 Uiso 1 1 calc R U . . .
H19C H 0.693941 0.125446 0.599870 0.246 Uiso 1 1 calc R U . . .
C20 C 0.2129(5) 0.4210(6) 0.91338(18) 0.0502(11) Uani 1 1 d . U . . .
H20A H 0.134590 0.488964 0.891545 0.060 Uiso 1 1 calc R U . . .
H20B H 0.214485 0.333370 0.909585 0.060 Uiso 1 1 calc R U . . .
C21 C 0.1873(5) 0.4586(5) 0.97665(18) 0.0449(9) Uani 1 1 d . U . . .
C22 C 0.2372(5) 0.3534(5) 1.01899(19) 0.0487(10) Uani 1 1 d . U . . .
C23 C 0.3145(6) 0.2121(6) 1.0074(2) 0.0629(13) Uani 1 1 d . U . . .
H23 H 0.334619 0.184648 0.969385 0.075 Uiso 1 1 calc R U . . .
C24 C 0.3598(7) 0.1159(7) 1.0508(3) 0.0778(16) Uani 1 1 d . U . . .
H24 H 0.410552 0.023691 1.041841 0.093 Uiso 1 1 calc R U . . .
C25 C 0.3321(7) 0.1518(7) 1.1084(3) 0.0819(17) Uani 1 1 d . U . . .
H25 H 0.364512 0.084369 1.137532 0.098 Uiso 1 1 calc R U . . .
C26 C 0.2583(6) 0.2846(7) 1.1214(2) 0.0725(15) Uani 1 1 d . U . . .
H26 H 0.239037 0.308048 1.159881 0.087 Uiso 1 1 calc R U . . .
C27 C 0.2088(5) 0.3902(6) 1.07835(19) 0.0563(11) Uani 1 1 d . U . . .
C28 C 0.1341(5) 0.5259(6) 1.0928(2) 0.0593(12) Uani 1 1 d . U . . .
H28 H 0.118308 0.548411 1.131448 0.071 Uiso 1 1 calc R U . . .
C29 C 0.0828(5) 0.6283(6) 1.0512(2) 0.0564(11) Uani 1 1 d . U . . .
C30 C 0.0014(6) 0.7695(7) 1.0661(3) 0.0720(14) Uani 1 1 d . U . . .
H30 H -0.014567 0.791522 1.104743 0.086 Uiso 1 1 calc R U . . .
C31 C -0.0520(7) 0.8699(7) 1.0263(3) 0.0839(17) Uani 1 1 d . U . . .
H31 H -0.107593 0.960064 1.037268 0.101 Uiso 1 1 calc R U . . .
C32 C -0.0238(7) 0.8389(7) 0.9672(3) 0.0795(16) Uani 1 1 d . U . . .
H32 H -0.059364 0.909226 0.939345 0.095 Uiso 1 1 calc R U . . .
C33 C 0.0543(6) 0.7077(6) 0.9511(2) 0.0632(13) Uani 1 1 d . U . . .
H33 H 0.072529 0.689859 0.912152 0.076 Uiso 1 1 calc R U . . .
C34 C 0.1094(5) 0.5969(5) 0.99142(19) 0.0484(10) Uani 1 1 d . U . . .
C35 C 0.3598(12) 0.6336(9) 0.8442(4) 0.133(3) Uani 1 1 d . U . . .
H35A H 0.312810 0.724445 0.860175 0.160 Uiso 1 1 calc R U . . .
H35B H 0.296940 0.631432 0.816167 0.160 Uiso 1 1 calc R U . . .
C36 C 0.4694(11) 0.6290(10) 0.8131(5) 0.154(4) Uani 1 1 d . U . . .
H36A H 0.536866 0.628774 0.838679 0.231 Uiso 1 1 calc R U . . .
H36B H 0.437480 0.707920 0.787469 0.231 Uiso 1 1 calc R U . . .
H36C H 0.511495 0.547100 0.791055 0.231 Uiso 1 1 calc R U . . .
C37 C 0.5902(11) 0.3081(13) 0.9448(4) 0.158(3) Uani 1 1 d D U . . .
H37A H 0.561150 0.403933 0.951571 0.190 Uiso 1 1 calc R U . . .
H37B H 0.665539 0.278729 0.916533 0.190 Uiso 1 1 calc R U . . .
C38 C 0.6500(10) 0.2363(10) 0.9963(4) 0.129(3) Uani 1 1 d D U . . .
H38A H 0.583402 0.218141 1.017655 0.194 Uiso 1 1 calc R U . . .
H38B H 0.676769 0.290491 1.018815 0.194 Uiso 1 1 calc R U . . .
H38C H 0.730754 0.151076 0.987531 0.194 Uiso 1 1 calc R U . . .
C39 C 0.6822(8) -0.1643(7) 0.7267(3) 0.093(2) Uani 1 1 d . U . . .
H39A H 0.587341 -0.100677 0.736337 0.139 Uiso 1 1 calc R U . . .
H39B H 0.708494 -0.250107 0.747009 0.139 Uiso 1 1 calc R U . . .
H39C H 0.691042 -0.178529 0.686008 0.139 Uiso 1 1 calc R U . . .
C40 C 0.7168(6) 0.0239(7) 0.7567(2) 0.0719(15) Uani 1 1 d . U . . .
C41 C 0.7459(9) 0.2171(10) 0.7781(5) 0.132(3) Uani 1 1 d . U . . .
H41A H 0.764083 0.262182 0.745361 0.199 Uiso 1 1 calc R U . . .
H41B H 0.788835 0.228284 0.811464 0.199 Uiso 1 1 calc R U . . .
H41C H 0.647127 0.256800 0.784728 0.199 Uiso 1 1 calc R U . . .
C42 C 0.9516(9) -0.0009(12) 0.7638(5) 0.154(3) Uani 1 1 d . U . . .
H42A H 0.983616 0.022987 0.727844 0.184 Uiso 1 1 calc R U . . .
H42B H 0.991218 0.023655 0.795193 0.184 Uiso 1 1 calc R U . . .
C43 C 0.9980(10) -0.1455(12) 0.7667(6) 0.171(4) Uani 1 1 d . U . . .
H43A H 1.000285 -0.172382 0.807073 0.206 Uiso 1 1 calc R U . . .
H43B H 1.093423 -0.191051 0.752285 0.206 Uiso 1 1 calc R U . . .
C44 C 0.9215(9) -0.2000(10) 0.7368(4) 0.140(3) Uani 1 1 d . U . . .
H44A H 0.944553 -0.290586 0.752573 0.168 Uiso 1 1 calc R U . . .
H44B H 0.947794 -0.208487 0.696328 0.168 Uiso 1 1 calc R U . . .
N1 N 0.3232(6) 0.0353(5) 0.8274(2) 0.0713(12) Uani 1 1 d . U . . .
N2 N 0.3243(6) 0.4859(5) 0.69448(19) 0.0657(12) Uani 1 1 d . . . . .
N3 N 0.0511(5) 0.3493(6) 0.75320(18) 0.0717(9) Uani 1 1 d . U . . .
N4 N 0.7719(6) -0.1095(6) 0.7431(2) 0.0864(15) Uani 1 1 d . U . . .
N5 N 0.8016(6) 0.0749(7) 0.7675(3) 0.0996(17) Uani 1 1 d . U . . .
O1 O 0.4033(4) 0.1433(3) 0.66152(12) 0.0578(9) Uani 1 1 d . U . . .
O2 O 0.3221(5) 0.0527(4) 0.58188(16) 0.0748(11) Uani 1 1 d . U . . .
O3 O 0.5047(4) 0.1212(4) 0.56045(14) 0.0704(10) Uani 1 1 d . U . . .
O4 O 0.5888(4) 0.0959(4) 0.75981(15) 0.0633(9) Uani 1 1 d . . . . .
O5 O 0.3593(4) 0.1185(4) 0.84684(14) 0.0673(10) Uani 1 1 d . U . . .
O6 O 0.3198(5) 0.0338(4) 0.77310(17) 0.0766(11) Uani 1 1 d . U . . .
O7 O 0.2942(6) -0.0368(5) 0.8586(2) 0.1102(18) Uani 1 1 d . U . . .
O8 O 0.1170(4) 0.3480(5) 0.79628(13) 0.0702(9) Uani 1 1 d . U . . .
O9 O -0.0755(5) 0.4087(6) 0.75364(18) 0.1050(14) Uani 1 1 d . U . . .
O10 O 0.1226(4) 0.2877(5) 0.70975(14) 0.0722(9) Uani 1 1 d . U . . .
O11 O 0.4390(5) 0.3796(4) 0.69619(16) 0.0716(11) Uani 1 1 d . . . . .
O12 O 0.2231(4) 0.4754(4) 0.7140(2) 0.0802(12) Uani 1 1 d . . . . .
O13 O 0.3123(6) 0.5935(5) 0.6735(2) 0.1111(18) Uani 1 1 d . . . . .
O14 O 0.3888(4) 0.3614(4) 0.82233(12) 0.0523(8) Uani 1 1 d . U . . .
O15 O 0.3636(5) 0.5496(5) 0.88620(18) 0.0832(12) Uani 1 1 d . U . . .
O16 O 0.4908(5) 0.3058(6) 0.92061(18) 0.0917(13) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.287(4) . ?
Gd1 O14 2.323(3) . ?
Gd1 O1 2.329(3) . ?
Gd1 O6 2.465(4) . ?
Gd1 O8 2.473(4) . ?
Gd1 O12 2.485(4) . ?
Gd1 O5 2.485(3) . ?
Gd1 O11 2.504(4) . ?
Gd1 O10 2.538(4) . ?
P1 O1 1.476(3) . ?
P1 O2 1.545(4) . ?
P1 O3 1.555(4) . ?
P1 C1 1.783(5) . ?
P2 O14 1.467(3) . ?
P2 O15 1.535(4) . ?
P2 O16 1.567(5) . ?
P2 C20 1.780(5) . ?
C1 C2 1.511(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.405(6) . ?
C2 C15 1.406(7) . ?
C3 C4 1.422(7) . ?
C3 C8 1.440(7) . ?
C4 C5 1.356(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.401(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.323(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.410(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.372(8) . ?
C9 C10 1.379(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.430(9) . ?
C10 C15 1.433(7) . ?
C11 C12 1.332(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.407(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.344(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.416(8) . ?
C14 H14 0.9300 . ?
C16 C17 1.444(8) . ?
C16 O2 1.451(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.376(11) . ?
C18 O3 1.434(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.525(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.400(7) . ?
C21 C34 1.405(7) . ?
C22 C23 1.414(7) . ?
C22 C27 1.436(6) . ?
C23 C24 1.358(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.395(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.341(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.414(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.376(8) . ?
C28 C29 1.371(8) . ?
C28 H28 0.9300 . ?
C29 C34 1.432(6) . ?
C29 C30 1.434(8) . ?
C30 C31 1.328(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.418(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.350(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.410(7) . ?
C33 H33 0.9300 . ?
C35 O15 1.309(9) . ?
C35 C36 1.358(11) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 O16 1.250(9) . ?
C37 C38 1.403(8) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 N4 1.440(9) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 O4 1.237(7) . ?
C40 N5 1.327(9) . ?
C40 N4 1.351(8) . ?
C41 N5 1.422(10) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.431(15) . ?
C42 N5 1.442(10) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.447(14) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 N4 1.459(9) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
N1 O7 1.200(6) . ?
N1 O6 1.264(6) . ?
N1 O5 1.264(6) . ?
N2 O13 1.219(6) . ?
N2 O12 1.233(6) . ?
N2 O11 1.246(6) . ?
N3 O9 1.215(6) . ?
N3 O8 1.247(5) . ?
N3 O10 1.261(6) . ?

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 O14 84.20(12) . . ?
O4 Gd1 O1 79.90(12) . . ?
O14 Gd1 O1 149.46(12) . . ?
O4 Gd1 O6 88.53(15) . . ?
O14 Gd1 O6 124.87(12) . . ?
O1 Gd1 O6 80.79(12) . . ?
O4 Gd1 O8 151.08(12) . . ?
O14 Gd1 O8 81.01(12) . . ?
O1 Gd1 O8 123.48(12) . . ?
O6 Gd1 O8 79.90(15) . . ?
O4 Gd1 O12 129.94(14) . . ?
O14 Gd1 O12 77.50(14) . . ?
O1 Gd1 O12 93.03(14) . . ?
O6 Gd1 O12 139.58(15) . . ?
O8 Gd1 O12 70.44(14) . . ?
O4 Gd1 O5 80.49(13) . . ?
O14 Gd1 O5 73.79(12) . . ?
O1 Gd1 O5 128.08(12) . . ?
O6 Gd1 O5 51.13(13) . . ?
O8 Gd1 O5 71.58(13) . . ?
O12 Gd1 O5 135.14(14) . . ?
O4 Gd1 O11 80.63(15) . . ?
O14 Gd1 O11 76.14(12) . . ?
O1 Gd1 O11 75.65(13) . . ?
O6 Gd1 O11 155.43(13) . . ?
O8 Gd1 O11 119.17(15) . . ?
O12 Gd1 O11 49.94(14) . . ?
O5 Gd1 O11 145.80(14) . . ?
O4 Gd1 O10 149.23(13) . . ?
O14 Gd1 O10 126.51(12) . . ?
O1 Gd1 O10 73.20(12) . . ?
O6 Gd1 O10 72.86(15) . . ?
O8 Gd1 O10 50.39(11) . . ?
O12 Gd1 O10 67.15(14) . . ?
O5 Gd1 O10 104.56(13) . . ?
O11 Gd1 O10 106.26(14) . . ?
O1 P1 O2 112.6(2) . . ?
O1 P1 O3 113.4(2) . . ?
O2 P1 O3 106.0(2) . . ?
O1 P1 C1 113.1(2) . . ?
O2 P1 C1 106.6(2) . . ?
O3 P1 C1 104.5(2) . . ?
O14 P2 O15 113.4(2) . . ?
O14 P2 O16 110.7(2) . . ?
O15 P2 O16 106.7(3) . . ?
O14 P2 C20 111.5(2) . . ?
O15 P2 C20 107.9(2) . . ?
O16 P2 C20 106.2(2) . . ?
C2 C1 P1 117.2(3) . . ?
C2 C1 H1A 108.0 . . ?
P1 C1 H1A 108.0 . . ?
C2 C1 H1B 108.0 . . ?
P1 C1 H1B 108.0 . . ?
H1A C1 H1B 107.2 . . ?
C3 C2 C15 120.5(4) . . ?
C3 C2 C1 120.2(4) . . ?
C15 C2 C1 119.3(4) . . ?
C2 C3 C4 123.7(4) . . ?
C2 C3 C8 119.5(5) . . ?
C4 C3 C8 116.7(5) . . ?
C5 C4 C3 120.8(5) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 121.4(7) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 120.0(6) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 121.8(6) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C9 C8 C7 122.1(5) . . ?
C9 C8 C3 118.6(5) . . ?
C7 C8 C3 119.2(6) . . ?
C8 C9 C10 122.9(5) . . ?
C8 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C9 C10 C11 122.3(6) . . ?
C9 C10 C15 119.5(5) . . ?
C11 C10 C15 118.2(6) . . ?
C12 C11 C10 120.7(7) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 121.4(7) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C14 C13 C12 120.0(8) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 121.6(7) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C2 C15 C14 123.1(5) . . ?
C2 C15 C10 118.9(5) . . ?
C14 C15 C10 118.0(5) . . ?
C17 C16 O2 107.3(8) . . ?
C17 C16 H16A 110.3 . . ?
O2 C16 H16A 110.3 . . ?
C17 C16 H16B 110.3 . . ?
O2 C16 H16B 110.3 . . ?
H16A C16 H16B 108.5 . . ?
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 . . ?
C19 C18 O3 111.8(8) . . ?
C19 C18 H18A 109.2 . . ?
O3 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
O3 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
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 116.1(3) . . ?
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 121.2(4) . . ?
C22 C21 C20 119.1(4) . . ?
C34 C21 C20 119.7(4) . . ?
C21 C22 C23 124.4(4) . . ?
C21 C22 C27 118.4(5) . . ?
C23 C22 C27 117.2(5) . . ?
C24 C23 C22 121.0(5) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 121.7(6) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C26 C25 C24 119.3(6) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C27 122.0(5) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C28 C27 C26 120.9(5) . . ?
C28 C27 C22 120.3(5) . . ?
C26 C27 C22 118.8(5) . . ?
C29 C28 C27 121.1(4) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C34 120.7(5) . . ?
C28 C29 C30 121.3(5) . . ?
C34 C29 C30 118.1(5) . . ?
C31 C30 C29 122.1(6) . . ?
C31 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
C30 C31 C32 119.7(6) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C33 C32 C31 120.3(6) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 122.3(5) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 H33 118.8 . . ?
C21 C34 C33 124.3(4) . . ?
C21 C34 C29 118.3(5) . . ?
C33 C34 C29 117.4(5) . . ?
O15 C35 C36 127.3(11) . . ?
O15 C35 H35A 105.5 . . ?
C36 C35 H35A 105.5 . . ?
O15 C35 H35B 105.5 . . ?
C36 C35 H35B 105.5 . . ?
H35A C35 H35B 106.1 . . ?
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 C38 124.6(9) . . ?
O16 C37 H37A 106.2 . . ?
C38 C37 H37A 106.2 . . ?
O16 C37 H37B 106.2 . . ?
C38 C37 H37B 106.2 . . ?
H37A C37 H37B 106.4 . . ?
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 121.0(6) . . ?
O4 C40 N4 119.9(6) . . ?
N5 C40 N4 119.1(6) . . ?
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 110.6(9) . . ?
C43 C42 H42A 109.5 . . ?
N5 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
N5 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C42 C43 C44 119.4(10) . . ?
C42 C43 H43A 107.5 . . ?
C44 C43 H43A 107.5 . . ?
C42 C43 H43B 107.5 . . ?
C44 C43 H43B 107.5 . . ?
H43A C43 H43B 107.0 . . ?
C43 C44 N4 110.2(8) . . ?
C43 C44 H44A 109.6 . . ?
N4 C44 H44A 109.6 . . ?
C43 C44 H44B 109.6 . . ?
N4 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
O7 N1 O6 122.8(5) . . ?
O7 N1 O5 121.9(5) . . ?
O6 N1 O5 115.3(4) . . ?
O13 N2 O12 121.8(6) . . ?
O13 N2 O11 121.8(6) . . ?
O12 N2 O11 116.4(4) . . ?
O9 N3 O8 120.8(5) . . ?
O9 N3 O10 122.6(5) . . ?
O8 N3 O10 116.6(5) . . ?
C40 N4 C39 120.0(6) . . ?
C40 N4 C44 123.1(7) . . ?
C39 N4 C44 116.4(7) . . ?
C40 N5 C41 120.0(6) . . ?
C40 N5 C42 124.6(7) . . ?
C41 N5 C42 115.1(7) . . ?
P1 O1 Gd1 151.2(2) . . ?
C16 O2 P1 123.4(5) . . ?
C18 O3 P1 123.6(4) . . ?
C40 O4 Gd1 172.3(4) . . ?
N1 O5 Gd1 95.9(3) . . ?
N1 O6 Gd1 96.8(3) . . ?
N3 O8 Gd1 98.1(3) . . ?
N3 O10 Gd1 94.6(3) . . ?
N2 O11 Gd1 96.0(3) . . ?
N2 O12 Gd1 97.3(3) . . ?
P2 O14 Gd1 149.76(19) . . ?
C35 O15 P2 127.8(5) . . ?
C37 O16 P2 134.9(7) . . ?

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 -172.4(4) . . . . ?
O2 P1 C1 C2 -48.1(4) . . . . ?
O3 P1 C1 C2 63.8(4) . . . . ?
P1 C1 C2 C3 -93.6(5) . . . . ?
P1 C1 C2 C15 88.4(5) . . . . ?
C15 C2 C3 C4 -178.3(5) . . . . ?
C1 C2 C3 C4 3.7(7) . . . . ?
C15 C2 C3 C8 4.2(7) . . . . ?
C1 C2 C3 C8 -173.8(4) . . . . ?
C2 C3 C4 C5 -177.8(5) . . . . ?
C8 C3 C4 C5 -0.3(8) . . . . ?
C3 C4 C5 C6 2.3(10) . . . . ?
C4 C5 C6 C7 -3.1(11) . . . . ?
C5 C6 C7 C8 1.6(11) . . . . ?
C6 C7 C8 C9 -179.4(6) . . . . ?
C6 C7 C8 C3 0.4(10) . . . . ?
C2 C3 C8 C9 -3.6(7) . . . . ?
C4 C3 C8 C9 178.8(5) . . . . ?
C2 C3 C8 C7 176.6(5) . . . . ?
C4 C3 C8 C7 -1.1(8) . . . . ?
C7 C8 C9 C10 -179.6(6) . . . . ?
C3 C8 C9 C10 0.6(8) . . . . ?
C8 C9 C10 C11 -179.3(5) . . . . ?
C8 C9 C10 C15 1.8(8) . . . . ?
C9 C10 C11 C12 -178.5(6) . . . . ?
C15 C10 C11 C12 0.4(9) . . . . ?
C10 C11 C12 C13 1.0(11) . . . . ?
C11 C12 C13 C14 -0.8(12) . . . . ?
C12 C13 C14 C15 -0.6(10) . . . . ?
C3 C2 C15 C14 179.9(5) . . . . ?
C1 C2 C15 C14 -2.1(7) . . . . ?
C3 C2 C15 C10 -1.8(7) . . . . ?
C1 C2 C15 C10 176.2(4) . . . . ?
C13 C14 C15 C2 -179.8(6) . . . . ?
C13 C14 C15 C10 1.9(9) . . . . ?
C9 C10 C15 C2 -1.2(7) . . . . ?
C11 C10 C15 C2 179.9(5) . . . . ?
C9 C10 C15 C14 177.2(5) . . . . ?
C11 C10 C15 C14 -1.7(7) . . . . ?
O14 P2 C20 C21 175.1(4) . . . . ?
O15 P2 C20 C21 -59.6(5) . . . . ?
O16 P2 C20 C21 54.5(5) . . . . ?
P2 C20 C21 C22 -90.7(5) . . . . ?
P2 C20 C21 C34 92.1(5) . . . . ?
C34 C21 C22 C23 179.1(5) . . . . ?
C20 C21 C22 C23 1.8(7) . . . . ?
C34 C21 C22 C27 -0.9(7) . . . . ?
C20 C21 C22 C27 -178.2(4) . . . . ?
C21 C22 C23 C24 179.8(5) . . . . ?
C27 C22 C23 C24 -0.2(8) . . . . ?
C22 C23 C24 C25 0.1(9) . . . . ?
C23 C24 C25 C26 0.4(10) . . . . ?
C24 C25 C26 C27 -0.8(10) . . . . ?
C25 C26 C27 C28 -179.5(6) . . . . ?
C25 C26 C27 C22 0.8(9) . . . . ?
C21 C22 C27 C28 0.0(7) . . . . ?
C23 C22 C27 C28 180.0(5) . . . . ?
C21 C22 C27 C26 179.8(5) . . . . ?
C23 C22 C27 C26 -0.3(7) . . . . ?
C26 C27 C28 C29 -178.3(5) . . . . ?
C22 C27 C28 C29 1.5(8) . . . . ?
C27 C28 C29 C34 -2.0(8) . . . . ?
C27 C28 C29 C30 178.1(5) . . . . ?
C28 C29 C30 C31 -178.4(6) . . . . ?
C34 C29 C30 C31 1.7(9) . . . . ?
C29 C30 C31 C32 -2.7(10) . . . . ?
C30 C31 C32 C33 1.4(10) . . . . ?
C31 C32 C33 C34 0.8(9) . . . . ?
C22 C21 C34 C33 -179.1(4) . . . . ?
C20 C21 C34 C33 -1.9(7) . . . . ?
C22 C21 C34 C29 0.4(7) . . . . ?
C20 C21 C34 C29 177.7(4) . . . . ?
C32 C33 C34 C21 177.8(5) . . . . ?
C32 C33 C34 C29 -1.7(8) . . . . ?
C28 C29 C34 C21 1.1(7) . . . . ?
C30 C29 C34 C21 -179.1(5) . . . . ?
C28 C29 C34 C33 -179.4(5) . . . . ?
C30 C29 C34 C33 0.5(7) . . . . ?
N5 C42 C43 C44 39.9(16) . . . . ?
C42 C43 C44 N4 -40.4(16) . . . . ?
O4 C40 N4 C39 6.1(9) . . . . ?
N5 C40 N4 C39 -175.1(6) . . . . ?
O4 C40 N4 C44 178.1(7) . . . . ?
N5 C40 N4 C44 -3.1(10) . . . . ?
C43 C44 N4 C40 20.9(13) . . . . ?
C43 C44 N4 C39 -166.8(9) . . . . ?
O4 C40 N5 C41 -5.4(11) . . . . ?
N4 C40 N5 C41 175.8(7) . . . . ?
O4 C40 N5 C42 -178.8(8) . . . . ?
N4 C40 N5 C42 2.4(11) . . . . ?
C43 C42 N5 C40 -19.9(15) . . . . ?
C43 C42 N5 C41 166.4(10) . . . . ?
O2 P1 O1 Gd1 -113.0(5) . . . . ?
O3 P1 O1 Gd1 126.7(5) . . . . ?
C1 P1 O1 Gd1 7.9(6) . . . . ?
C17 C16 O2 P1 114.6(8) . . . . ?
O1 P1 O2 C16 -31.5(7) . . . . ?
O3 P1 O2 C16 93.0(6) . . . . ?
C1 P1 O2 C16 -156.1(6) . . . . ?
C19 C18 O3 P1 -114.7(8) . . . . ?
O1 P1 O3 C18 49.8(6) . . . . ?
O2 P1 O3 C18 -74.2(6) . . . . ?
C1 P1 O3 C18 173.5(5) . . . . ?
O7 N1 O5 Gd1 -171.0(5) . . . . ?
O6 N1 O5 Gd1 9.0(5) . . . . ?
O7 N1 O6 Gd1 170.9(6) . . . . ?
O5 N1 O6 Gd1 -9.1(5) . . . . ?
O9 N3 O8 Gd1 -173.0(6) . . . . ?
O10 N3 O8 Gd1 6.1(6) . . . . ?
O9 N3 O10 Gd1 173.2(6) . . . . ?
O8 N3 O10 Gd1 -5.9(5) . . . . ?
O13 N2 O11 Gd1 175.1(5) . . . . ?
O12 N2 O11 Gd1 -6.5(5) . . . . ?
O13 N2 O12 Gd1 -175.0(5) . . . . ?
O11 N2 O12 Gd1 6.5(5) . . . . ?
O15 P2 O14 Gd1 -150.2(4) . . . . ?
O16 P2 O14 Gd1 89.8(5) . . . . ?
C20 P2 O14 Gd1 -28.1(5) . . . . ?
C36 C35 O15 P2 -83.3(13) . . . . ?
O14 P2 O15 C35 8.0(8) . . . . ?
O16 P2 O15 C35 130.2(8) . . . . ?
C20 P2 O15 C35 -116.0(7) . . . . ?
C38 C37 O16 P2 150.3(9) . . . . ?
O14 P2 O16 C37 110.4(10) . . . . ?
O15 P2 O16 C37 -13.5(10) . . . . ?
C20 P2 O16 C37 -128.5(10) . . . . ?

_refine_diff_density_max         1.053
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.085



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2191729'
loop_
_audit_author_name
_audit_author_address
'Xinda Huang'
;Nanjing University
China
;
_audit_update_record             
;
2022-07-21 deposited with the CCDC.	2022-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        1
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H46 Gd N5 O16 P2'
_chemical_formula_sum            'C40 H46 Gd N5 O16 P2'
_chemical_formula_weight         1072.01

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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'
'-x, -y, -z'

_cell_length_a                   9.8914(6)
_cell_length_b                   10.6271(7)
_cell_length_c                   24.5080(14)
_cell_angle_alpha                81.722(2)
_cell_angle_beta                 80.060(2)
_cell_angle_gamma                63.522(2)
_cell_volume                     2264.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7575
_cell_measurement_theta_min      2.5385
_cell_measurement_theta_max      27.0955

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_F_000             1086
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.610
_shelx_estimated_absorpt_T_min   0.830
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_process_details   'SADABS 2016/2'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18928
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.147
_diffrn_reflns_theta_max         27.124
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             9933
_reflns_number_gt                8080
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0369P)²+2.5779P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9933
_refine_ls_number_parameters     583
_refine_ls_number_restraints     200
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1075
_refine_ls_wR_factor_gt          0.1011
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.77208(3) 0.74330(2) 0.75404(2) 0.03501(8) Uani 1 1 d . . . . .
P1 P 0.47384(16) 0.88875(14) 0.86937(6) 0.0499(3) Uani 1 1 d . . . . .
P2 P 0.95491(16) 0.62951(13) 0.61413(5) 0.0451(3) Uani 1 1 d . . . . .
C1 C 0.4664(6) 0.7278(5) 0.8976(2) 0.0524(13) Uani 1 1 d . . . . .
H1A H 0.418201 0.701773 0.872759 0.063 Uiso 1 1 calc R U . . .
H1B H 0.570027 0.655263 0.897659 0.063 Uiso 1 1 calc R U . . .
C2 C 0.3840(7) 0.7260(6) 0.9556(2) 0.0540(12) Uani 1 1 d . U . . .
C3 C 0.4689(7) 0.6787(6) 1.0009(2) 0.0547(12) Uani 1 1 d . U . . .
C4 C 0.6282(7) 0.6347(6) 0.9963(3) 0.0665(15) Uani 1 1 d . U . . .
H4 H 0.681381 0.639712 0.961480 0.080 Uiso 1 1 calc R U . . .
C5 C 0.7053(9) 0.5851(7) 1.0416(3) 0.0824(18) Uani 1 1 d . U . . .
H5 H 0.809651 0.557857 1.037439 0.099 Uiso 1 1 calc R U . . .
C6 C 0.6271(9) 0.5750(7) 1.0950(3) 0.0805(18) Uani 1 1 d . U . . .
H6 H 0.680492 0.539719 1.125693 0.097 Uiso 1 1 calc R U . . .
C7 C 0.4780(9) 0.6157(7) 1.1014(3) 0.0735(16) Uani 1 1 d . U . . .
H7 H 0.428750 0.609474 1.136908 0.088 Uiso 1 1 calc R U . . .
C8 C 0.3899(7) 0.6690(6) 1.0556(2) 0.0600(13) Uani 1 1 d . U . . .
C9 C 0.2367(8) 0.7077(7) 1.0621(2) 0.0701(15) Uani 1 1 d . U . . .
H9 H 0.187709 0.702352 1.097763 0.084 Uiso 1 1 calc R U . . .
C10 C 0.1516(8) 0.7543(7) 1.0180(3) 0.0727(16) Uani 1 1 d . U . . .
C11 C -0.0069(9) 0.7889(10) 1.0252(3) 0.107(2) Uani 1 1 d . U . . .
H11 H -0.056511 0.784128 1.060742 0.129 Uiso 1 1 calc R U . . .
C12 C -0.0853(10) 0.8283(11) 0.9814(4) 0.122(3) Uani 1 1 d . U . . .
H12 H -0.188687 0.850828 0.986944 0.146 Uiso 1 1 calc R U . . .
C13 C -0.0128(9) 0.8358(10) 0.9272(3) 0.110(2) Uani 1 1 d . U . . .
H13 H -0.067572 0.860587 0.897008 0.132 Uiso 1 1 calc R U . . .
C14 C 0.1356(8) 0.8071(8) 0.9190(3) 0.0814(18) Uani 1 1 d . U . . .
H14 H 0.180378 0.816173 0.882906 0.098 Uiso 1 1 calc R U . . .
C15 C 0.2270(7) 0.7635(6) 0.9631(2) 0.0613(13) Uani 1 1 d . U . . .
C16 C 0.5608(10) 1.0490(8) 0.9111(3) 0.109(3) Uani 1 1 d . . . . .
H16A H 0.634472 1.050290 0.880189 0.164 Uiso 1 1 calc R U . . .
H16B H 0.594637 1.053911 0.944864 0.164 Uiso 1 1 calc R U . . .
H16C H 0.464850 1.128446 0.906450 0.164 Uiso 1 1 calc R U . . .
C17 C 0.2404(8) 1.0805(9) 0.8217(3) 0.114(3) Uani 1 1 d . . . . .
H17A H 0.316440 1.069979 0.790298 0.171 Uiso 1 1 calc R U . . .
H17B H 0.181313 1.178838 0.827435 0.171 Uiso 1 1 calc R U . . .
H17C H 0.174956 1.041046 0.815027 0.171 Uiso 1 1 calc R U . . .
C18 C 0.8576(10) 0.4726(8) 0.5758(4) 0.118(3) Uani 1 1 d . . . . .
H18A H 0.957226 0.395227 0.574012 0.177 Uiso 1 1 calc R U . . .
H18B H 0.808216 0.473203 0.545244 0.177 Uiso 1 1 calc R U . . .
H18C H 0.798663 0.462233 0.610152 0.177 Uiso 1 1 calc R U . . .
C19 C 1.1933(9) 0.4001(9) 0.6406(4) 0.114(3) Uani 1 1 d . . . . .
H19A H 1.166748 0.426593 0.678158 0.171 Uiso 1 1 calc R U . . .
H19B H 1.301342 0.365223 0.630751 0.171 Uiso 1 1 calc R U . . .
H19C H 1.162612 0.327861 0.637346 0.171 Uiso 1 1 calc R U . . .
C20 C 0.9561(6) 0.7944(5) 0.58870(19) 0.0479(12) Uani 1 1 d . . . . .
H20A H 0.851425 0.863320 0.586934 0.058 Uiso 1 1 calc R U . . .
H20B H 0.995639 0.822889 0.615858 0.058 Uiso 1 1 calc R U . . .
C21 C 1.0459(6) 0.8028(5) 0.5324(2) 0.0447(11) Uani 1 1 d . . . . .
C22 C 0.9721(6) 0.8472(5) 0.4847(2) 0.0486(12) Uani 1 1 d . . . . .
C23 C 0.8177(7) 0.8777(6) 0.4840(2) 0.0615(15) Uani 1 1 d . . . . .
H23 H 0.759853 0.867617 0.517090 0.074 Uiso 1 1 calc R U . . .
C24 C 0.7523(9) 0.9211(7) 0.4365(3) 0.080(2) Uani 1 1 d . . . . .
H24 H 0.651031 0.938575 0.437407 0.096 Uiso 1 1 calc R U . . .
C25 C 0.8338(10) 0.9402(7) 0.3859(3) 0.082(2) Uani 1 1 d . . . . .
H25 H 0.786274 0.972238 0.353753 0.099 Uiso 1 1 calc R U . . .
C26 C 0.9803(9) 0.9124(6) 0.3839(2) 0.0718(19) Uani 1 1 d . . . . .
H26 H 1.033717 0.924852 0.350033 0.086 Uiso 1 1 calc R U . . .
C27 C 1.0559(7) 0.8645(5) 0.4319(2) 0.0546(14) Uani 1 1 d . . . . .
C28 C 1.2075(7) 0.8352(6) 0.4301(2) 0.0616(16) Uani 1 1 d . . . . .
H28 H 1.260476 0.847818 0.396142 0.074 Uiso 1 1 calc R U . . .
C29 C 1.2838(7) 0.7878(6) 0.4766(3) 0.0617(15) Uani 1 1 d . . . . .
C30 C 1.4379(9) 0.7602(8) 0.4739(4) 0.094(2) Uani 1 1 d . . . . .
H30 H 1.491353 0.769475 0.439656 0.112 Uiso 1 1 calc R U . . .
C31 C 1.5100(9) 0.7204(9) 0.5200(4) 0.115(3) Uani 1 1 d . . . . .
H31 H 1.611222 0.704513 0.517349 0.138 Uiso 1 1 calc R U . . .
C32 C 1.4308(10) 0.7031(9) 0.5719(4) 0.107(3) Uani 1 1 d . . . . .
H32 H 1.480734 0.674497 0.603498 0.128 Uiso 1 1 calc R U . . .
C33 C 1.2827(8) 0.7278(7) 0.5765(3) 0.0772(19) Uani 1 1 d . . . . .
H33 H 1.233274 0.715886 0.611353 0.093 Uiso 1 1 calc R U . . .
C34 C 1.2001(7) 0.7714(5) 0.5297(2) 0.0551(13) Uani 1 1 d . . . . .
C35 C 0.8696(7) 0.3164(6) 0.7564(3) 0.0734(17) Uani 1 1 d . U . . .
H35A H 0.908015 0.382573 0.738616 0.110 Uiso 1 1 calc R U . . .
H35B H 0.928028 0.227154 0.740675 0.110 Uiso 1 1 calc R U . . .
H35C H 0.877456 0.305044 0.795467 0.110 Uiso 1 1 calc R U . . .
C36 C 0.6160(6) 0.5061(5) 0.75367(19) 0.0429(10) Uani 1 1 d . U . . .
C37 C 0.3619(6) 0.6974(6) 0.7526(3) 0.0694(17) Uani 1 1 d . U . . .
H37A H 0.280827 0.700397 0.781082 0.104 Uiso 1 1 calc R U . . .
H37B H 0.321258 0.739491 0.718214 0.104 Uiso 1 1 calc R U . . .
H37C H 0.411483 0.748663 0.763005 0.104 Uiso 1 1 calc R U . . .
C38 C 0.4112(8) 0.4623(7) 0.7300(3) 0.0898(19) Uani 1 1 d . U . . .
H38A H 0.311911 0.483633 0.750990 0.108 Uiso 1 1 calc R U . . .
H38B H 0.397683 0.484066 0.690972 0.108 Uiso 1 1 calc R U . . .
C39 C 0.5038(10) 0.3191(9) 0.7389(5) 0.128(3) Uani 1 1 d . U . . .
H39A H 0.484730 0.271546 0.712209 0.154 Uiso 1 1 calc R U . . .
H39B H 0.468207 0.288543 0.775389 0.154 Uiso 1 1 calc R U . . .
C40 C 0.6623(8) 0.2674(7) 0.7360(3) 0.0888(19) Uani 1 1 d . U . . .
H40A H 0.707991 0.237145 0.699067 0.107 Uiso 1 1 calc R U . . .
H40B H 0.699345 0.185155 0.762124 0.107 Uiso 1 1 calc R U . . .
N1 N 0.9640(6) 0.5368(5) 0.8320(2) 0.0610(13) Uani 1 1 d . . . . .
N2 N 0.5759(5) 0.9698(5) 0.68031(18) 0.0535(11) Uani 1 1 d . . . . .
N3 N 0.9637(5) 0.8854(5) 0.75693(18) 0.0484(10) Uani 1 1 d . . . . .
N4 N 0.7123(5) 0.3682(4) 0.74802(19) 0.0569(11) Uani 1 1 d . U . . .
N5 N 0.4713(5) 0.5518(5) 0.7460(2) 0.0581(11) Uani 1 1 d . U . . .
O1 O 0.5615(4) 0.8758(3) 0.81381(13) 0.0503(8) Uani 1 1 d . . . . .
O2 O 0.5439(6) 0.9247(5) 0.91390(17) 0.0815(14) Uani 1 1 d . . . . .
O3 O 0.3115(5) 1.0100(5) 0.8693(2) 0.0879(15) Uani 1 1 d . . . . .
O4 O 0.6641(4) 0.5870(3) 0.76621(14) 0.0458(8) Uani 1 1 d . . . . .
O5 O 1.0072(4) 0.5422(4) 0.78065(17) 0.0659(11) Uani 1 1 d . . . . .
O6 O 1.0438(6) 0.4468(6) 0.8636(2) 0.114(2) Uani 1 1 d . . . . .
O7 O 0.8326(5) 0.6274(4) 0.84787(15) 0.0662(11) Uani 1 1 d . . . . .
O8 O 0.9926(4) 0.8057(4) 0.71936(15) 0.0560(9) Uani 1 1 d . . . . .
O9 O 1.0346(5) 0.9547(4) 0.75733(19) 0.0736(12) Uani 1 1 d . . . . .
O10 O 0.8563(4) 0.8928(4) 0.79440(15) 0.0592(10) Uani 1 1 d . . . . .
O11 O 0.5611(5) 0.8572(4) 0.69187(17) 0.0686(11) Uani 1 1 d . . . . .
O12 O 0.6863(4) 0.9723(4) 0.69770(15) 0.0545(9) Uani 1 1 d . . . . .
O13 O 0.4881(6) 1.0691(5) 0.6544(2) 0.0980(17) Uani 1 1 d . . . . .
O14 O 0.8821(4) 0.6301(4) 0.67145(13) 0.0525(9) Uani 1 1 d . . . . .
O15 O 0.8704(6) 0.6005(4) 0.57288(16) 0.0741(12) Uani 1 1 d . . . . .
O16 O 1.1213(5) 0.5143(4) 0.6059(2) 0.0948(17) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.306(3) . ?
Gd1 O1 2.322(3) . ?
Gd1 O14 2.346(3) . ?
Gd1 O5 2.468(4) . ?
Gd1 O10 2.472(4) . ?
Gd1 O12 2.479(3) . ?
Gd1 O7 2.483(3) . ?
Gd1 O8 2.531(4) . ?
Gd1 O11 2.541(4) . ?
P1 O1 1.471(3) . ?
P1 O3 1.547(4) . ?
P1 O2 1.560(4) . ?
P1 C1 1.779(5) . ?
P2 O14 1.463(3) . ?
P2 O16 1.552(4) . ?
P2 O15 1.558(4) . ?
P2 C20 1.778(5) . ?
C1 C2 1.514(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.405(8) . ?
C2 C15 1.405(8) . ?
C3 C4 1.418(8) . ?
C3 C8 1.446(7) . ?
C4 C5 1.363(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.417(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.325(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.432(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.367(8) . ?
C9 C10 1.383(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.426(10) . ?
C10 C15 1.434(8) . ?
C11 C12 1.340(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.407(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.343(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.422(8) . ?
C14 H14 0.9300 . ?
C16 O2 1.395(8) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 O3 1.405(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 O15 1.411(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 O16 1.358(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.521(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.397(7) . ?
C21 C34 1.400(7) . ?
C22 C23 1.415(8) . ?
C22 C27 1.447(7) . ?
C23 C24 1.353(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.399(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.336(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.412(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.382(8) . ?
C28 C29 1.385(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.408(9) . ?
C29 C34 1.448(7) . ?
C30 C31 1.354(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.409(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.355(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.425(8) . ?
C33 H33 0.9300 . ?
C35 N4 1.442(7) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 O4 1.245(6) . ?
C36 N5 1.329(6) . ?
C36 N4 1.358(6) . ?
C37 N5 1.453(7) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.390(10) . ?
C38 N5 1.450(7) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.403(10) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 N4 1.446(7) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
N1 O6 1.208(6) . ?
N1 O7 1.259(6) . ?
N1 O5 1.260(6) . ?
N2 O13 1.205(5) . ?
N2 O12 1.251(5) . ?
N2 O11 1.256(6) . ?
N3 O9 1.224(5) . ?
N3 O8 1.251(5) . ?
N3 O10 1.260(5) . ?

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 84.35(12) . . ?
O4 Gd1 O14 80.83(12) . . ?
O1 Gd1 O14 151.48(12) . . ?
O4 Gd1 O5 86.91(13) . . ?
O1 Gd1 O5 126.62(13) . . ?
O14 Gd1 O5 76.85(13) . . ?
O4 Gd1 O10 149.54(12) . . ?
O1 Gd1 O10 76.01(13) . . ?
O14 Gd1 O10 126.17(12) . . ?
O5 Gd1 O10 86.45(14) . . ?
O4 Gd1 O12 126.92(12) . . ?
O1 Gd1 O12 81.07(12) . . ?
O14 Gd1 O12 88.56(12) . . ?
O5 Gd1 O12 140.75(14) . . ?
O10 Gd1 O12 73.07(12) . . ?
O4 Gd1 O7 77.49(13) . . ?
O1 Gd1 O7 75.57(12) . . ?
O14 Gd1 O7 123.99(13) . . ?
O5 Gd1 O7 51.15(13) . . ?
O10 Gd1 O7 75.22(14) . . ?
O12 Gd1 O7 144.23(14) . . ?
O4 Gd1 O8 151.18(12) . . ?
O1 Gd1 O8 123.89(12) . . ?
O14 Gd1 O8 75.56(12) . . ?
O5 Gd1 O8 71.90(13) . . ?
O10 Gd1 O8 50.62(12) . . ?
O12 Gd1 O8 69.21(12) . . ?
O7 Gd1 O8 102.29(13) . . ?
O4 Gd1 O11 76.96(12) . . ?
O1 Gd1 O11 76.75(13) . . ?
O14 Gd1 O11 76.23(14) . . ?
O5 Gd1 O11 150.44(14) . . ?
O10 Gd1 O11 119.60(13) . . ?
O12 Gd1 O11 50.06(12) . . ?
O7 Gd1 O11 143.78(14) . . ?
O8 Gd1 O11 112.44(13) . . ?
O1 P1 O3 111.8(2) . . ?
O1 P1 O2 113.9(2) . . ?
O3 P1 O2 104.4(3) . . ?
O1 P1 C1 112.1(2) . . ?
O3 P1 C1 110.6(3) . . ?
O2 P1 C1 103.6(2) . . ?
O14 P2 O16 113.4(3) . . ?
O14 P2 O15 112.3(2) . . ?
O16 P2 O15 105.2(3) . . ?
O14 P2 C20 112.7(2) . . ?
O16 P2 C20 107.7(3) . . ?
O15 P2 C20 105.0(2) . . ?
C2 C1 P1 117.2(4) . . ?
C2 C1 H1A 108.0 . . ?
P1 C1 H1A 108.0 . . ?
C2 C1 H1B 108.0 . . ?
P1 C1 H1B 108.0 . . ?
H1A C1 H1B 107.2 . . ?
C3 C2 C15 121.3(5) . . ?
C3 C2 C1 118.7(5) . . ?
C15 C2 C1 119.9(5) . . ?
C2 C3 C4 124.3(5) . . ?
C2 C3 C8 118.0(5) . . ?
C4 C3 C8 117.7(5) . . ?
C5 C4 C3 121.7(6) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 120.2(7) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 120.3(7) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 122.4(7) . . ?
C6 C7 H7 118.8 . . ?
C8 C7 H7 118.8 . . ?
C9 C8 C7 122.4(6) . . ?
C9 C8 C3 119.9(6) . . ?
C7 C8 C3 117.7(6) . . ?
C8 C9 C10 122.8(6) . . ?
C8 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C9 C10 C11 122.1(6) . . ?
C9 C10 C15 118.6(6) . . ?
C11 C10 C15 119.2(6) . . ?
C12 C11 C10 120.9(7) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 120.7(8) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 120.0(8) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 122.8(7) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C2 C15 C14 124.1(5) . . ?
C2 C15 C10 119.5(6) . . ?
C14 C15 C10 116.4(6) . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O15 C18 H18A 109.5 . . ?
O15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O16 C19 H19A 109.5 . . ?
O16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 P2 117.9(3) . . ?
C21 C20 H20A 107.8 . . ?
P2 C20 H20A 107.8 . . ?
C21 C20 H20B 107.8 . . ?
P2 C20 H20B 107.8 . . ?
H20A C20 H20B 107.2 . . ?
C22 C21 C34 121.1(5) . . ?
C22 C21 C20 119.7(5) . . ?
C34 C21 C20 119.2(5) . . ?
C21 C22 C23 124.3(5) . . ?
C21 C22 C27 119.2(5) . . ?
C23 C22 C27 116.5(5) . . ?
C24 C23 C22 121.6(6) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 121.3(7) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 119.8(6) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 121.7(6) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C28 C27 C26 122.0(6) . . ?
C28 C27 C22 118.9(5) . . ?
C26 C27 C22 119.1(6) . . ?
C27 C28 C29 122.8(5) . . ?
C27 C28 H28 118.6 . . ?
C29 C28 H28 118.6 . . ?
C28 C29 C30 121.9(6) . . ?
C28 C29 C34 118.5(6) . . ?
C30 C29 C34 119.6(6) . . ?
C31 C30 C29 121.7(7) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C30 C31 C32 119.6(8) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C33 C32 C31 120.8(8) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 122.2(7) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C21 C34 C33 124.5(5) . . ?
C21 C34 C29 119.4(5) . . ?
C33 C34 C29 116.1(6) . . ?
N4 C35 H35A 109.5 . . ?
N4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O4 C36 N5 121.3(4) . . ?
O4 C36 N4 119.7(5) . . ?
N5 C36 N4 119.0(5) . . ?
N5 C37 H37A 109.5 . . ?
N5 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N5 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 N5 113.6(6) . . ?
C39 C38 H38A 108.9 . . ?
N5 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
N5 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
C38 C39 C40 121.4(8) . . ?
C38 C39 H39A 107.0 . . ?
C40 C39 H39A 107.0 . . ?
C38 C39 H39B 107.0 . . ?
C40 C39 H39B 107.0 . . ?
H39A C39 H39B 106.7 . . ?
C39 C40 N4 114.2(6) . . ?
C39 C40 H40A 108.7 . . ?
N4 C40 H40A 108.7 . . ?
C39 C40 H40B 108.7 . . ?
N4 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
O6 N1 O7 122.7(6) . . ?
O6 N1 O5 121.2(6) . . ?
O7 N1 O5 116.1(4) . . ?
O13 N2 O12 122.4(5) . . ?
O13 N2 O11 121.7(5) . . ?
O12 N2 O11 115.9(4) . . ?
O9 N3 O8 122.1(5) . . ?
O9 N3 O10 121.0(5) . . ?
O8 N3 O10 116.9(4) . . ?
C36 N4 C35 119.8(5) . . ?
C36 N4 C40 122.5(5) . . ?
C35 N4 C40 117.6(5) . . ?
C36 N5 C38 123.2(5) . . ?
C36 N5 C37 121.6(5) . . ?
C38 N5 C37 115.2(5) . . ?
P1 O1 Gd1 148.7(2) . . ?
C16 O2 P1 123.8(5) . . ?
C17 O3 P1 125.5(4) . . ?
C36 O4 Gd1 158.6(3) . . ?
N1 O5 Gd1 96.7(3) . . ?
N1 O7 Gd1 96.0(3) . . ?
N3 O8 Gd1 94.8(3) . . ?
N3 O10 Gd1 97.4(3) . . ?
N2 O11 Gd1 95.2(3) . . ?
N2 O12 Gd1 98.4(3) . . ?
P2 O14 Gd1 150.1(2) . . ?
C18 O15 P2 122.6(4) . . ?
C19 O16 P2 128.4(5) . . ?

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 177.9(4) . . . . ?
O3 P1 C1 C2 -56.6(5) . . . . ?
O2 P1 C1 C2 54.7(5) . . . . ?
P1 C1 C2 C3 -94.6(6) . . . . ?
P1 C1 C2 C15 89.0(6) . . . . ?
C15 C2 C3 C4 177.8(5) . . . . ?
C1 C2 C3 C4 1.5(8) . . . . ?
C15 C2 C3 C8 0.3(8) . . . . ?
C1 C2 C3 C8 -176.1(5) . . . . ?
C2 C3 C4 C5 -177.7(6) . . . . ?
C8 C3 C4 C5 -0.2(9) . . . . ?
C3 C4 C5 C6 0.7(10) . . . . ?
C4 C5 C6 C7 -1.0(11) . . . . ?
C5 C6 C7 C8 0.9(11) . . . . ?
C6 C7 C8 C9 178.3(6) . . . . ?
C6 C7 C8 C3 -0.4(9) . . . . ?
C2 C3 C8 C9 -1.1(8) . . . . ?
C4 C3 C8 C9 -178.8(6) . . . . ?
C2 C3 C8 C7 177.7(5) . . . . ?
C4 C3 C8 C7 0.0(8) . . . . ?
C7 C8 C9 C10 -177.6(6) . . . . ?
C3 C8 C9 C10 1.2(10) . . . . ?
C8 C9 C10 C11 177.4(7) . . . . ?
C8 C9 C10 C15 -0.5(10) . . . . ?
C9 C10 C11 C12 -177.2(9) . . . . ?
C15 C10 C11 C12 0.7(14) . . . . ?
C10 C11 C12 C13 0.3(16) . . . . ?
C11 C12 C13 C14 -1.8(16) . . . . ?
C12 C13 C14 C15 2.4(14) . . . . ?
C3 C2 C15 C14 -177.5(6) . . . . ?
C1 C2 C15 C14 -1.3(9) . . . . ?
C3 C2 C15 C10 0.5(9) . . . . ?
C1 C2 C15 C10 176.7(5) . . . . ?
C13 C14 C15 C2 176.7(7) . . . . ?
C13 C14 C15 C10 -1.4(11) . . . . ?
C9 C10 C15 C2 -0.4(10) . . . . ?
C11 C10 C15 C2 -178.4(7) . . . . ?
C9 C10 C15 C14 177.8(6) . . . . ?
C11 C10 C15 C14 -0.2(10) . . . . ?
O14 P2 C20 C21 172.4(4) . . . . ?
O16 P2 C20 C21 46.6(5) . . . . ?
O15 P2 C20 C21 -65.2(5) . . . . ?
P2 C20 C21 C22 94.3(5) . . . . ?
P2 C20 C21 C34 -88.4(5) . . . . ?
C34 C21 C22 C23 178.5(5) . . . . ?
C20 C21 C22 C23 -4.2(7) . . . . ?
C34 C21 C22 C27 -1.6(7) . . . . ?
C20 C21 C22 C27 175.6(4) . . . . ?
C21 C22 C23 C24 179.6(5) . . . . ?
C27 C22 C23 C24 -0.2(8) . . . . ?
C22 C23 C24 C25 -1.2(10) . . . . ?
C23 C24 C25 C26 1.5(10) . . . . ?
C24 C25 C26 C27 -0.4(10) . . . . ?
C25 C26 C27 C28 179.9(6) . . . . ?
C25 C26 C27 C22 -1.0(9) . . . . ?
C21 C22 C27 C28 0.6(7) . . . . ?
C23 C22 C27 C28 -179.5(5) . . . . ?
C21 C22 C27 C26 -178.6(5) . . . . ?
C23 C22 C27 C26 1.3(7) . . . . ?
C26 C27 C28 C29 -179.8(5) . . . . ?
C22 C27 C28 C29 1.0(8) . . . . ?
C27 C28 C29 C30 -179.2(6) . . . . ?
C27 C28 C29 C34 -1.4(8) . . . . ?
C28 C29 C30 C31 176.8(7) . . . . ?
C34 C29 C30 C31 -1.0(11) . . . . ?
C29 C30 C31 C32 1.3(14) . . . . ?
C30 C31 C32 C33 -0.9(14) . . . . ?
C31 C32 C33 C34 0.2(13) . . . . ?
C22 C21 C34 C33 178.9(5) . . . . ?
C20 C21 C34 C33 1.6(8) . . . . ?
C22 C21 C34 C29 1.2(8) . . . . ?
C20 C21 C34 C29 -176.1(4) . . . . ?
C32 C33 C34 C21 -177.7(7) . . . . ?
C32 C33 C34 C29 0.1(10) . . . . ?
C28 C29 C34 C21 0.4(8) . . . . ?
C30 C29 C34 C21 178.2(6) . . . . ?
C28 C29 C34 C33 -177.5(5) . . . . ?
C30 C29 C34 C33 0.3(8) . . . . ?
N5 C38 C39 C40 -29.8(14) . . . . ?
C38 C39 C40 N4 26.0(14) . . . . ?
O4 C36 N4 C35 -0.2(8) . . . . ?
N5 C36 N4 C35 -179.8(5) . . . . ?
O4 C36 N4 C40 177.1(6) . . . . ?
N5 C36 N4 C40 -2.4(8) . . . . ?
C39 C40 N4 C36 -8.9(11) . . . . ?
C39 C40 N4 C35 168.5(7) . . . . ?
O4 C36 N5 C38 178.5(6) . . . . ?
N4 C36 N5 C38 -2.0(8) . . . . ?
O4 C36 N5 C37 -0.9(8) . . . . ?
N4 C36 N5 C37 178.6(5) . . . . ?
C39 C38 N5 C36 17.4(11) . . . . ?
C39 C38 N5 C37 -163.2(8) . . . . ?
O3 P1 O1 Gd1 -165.3(4) . . . . ?
O2 P1 O1 Gd1 76.7(5) . . . . ?
C1 P1 O1 Gd1 -40.5(5) . . . . ?
O1 P1 O2 C16 62.9(6) . . . . ?
O3 P1 O2 C16 -59.3(6) . . . . ?
C1 P1 O2 C16 -175.1(6) . . . . ?
O1 P1 O3 C17 13.3(8) . . . . ?
O2 P1 O3 C17 136.9(7) . . . . ?
C1 P1 O3 C17 -112.3(7) . . . . ?
N5 C36 O4 Gd1 -92.2(10) . . . . ?
N4 C36 O4 Gd1 88.2(10) . . . . ?
O6 N1 O5 Gd1 177.4(5) . . . . ?
O7 N1 O5 Gd1 -0.7(5) . . . . ?
O6 N1 O7 Gd1 -177.4(5) . . . . ?
O5 N1 O7 Gd1 0.6(5) . . . . ?
O9 N3 O8 Gd1 -174.7(4) . . . . ?
O10 N3 O8 Gd1 4.6(4) . . . . ?
O9 N3 O10 Gd1 174.5(4) . . . . ?
O8 N3 O10 Gd1 -4.7(4) . . . . ?
O13 N2 O11 Gd1 -173.1(5) . . . . ?
O12 N2 O11 Gd1 6.4(5) . . . . ?
O13 N2 O12 Gd1 172.9(5) . . . . ?
O11 N2 O12 Gd1 -6.6(5) . . . . ?
O16 P2 O14 Gd1 115.6(5) . . . . ?
O15 P2 O14 Gd1 -125.3(4) . . . . ?
C20 P2 O14 Gd1 -7.1(6) . . . . ?
O14 P2 O15 C18 -63.2(6) . . . . ?
O16 P2 O15 C18 60.6(6) . . . . ?
C20 P2 O15 C18 174.1(6) . . . . ?
O14 P2 O16 C19 15.2(8) . . . . ?
O15 P2 O16 C19 -107.8(7) . . . . ?
C20 P2 O16 C19 140.6(7) . . . . ?

_refine_diff_density_max         1.642
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.099



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2191731'
loop_
_audit_author_name
_audit_author_address
'Xinda Huang'
;Nanjing University
China
;
_audit_update_record             
;
2022-07-21 deposited with the CCDC.	2022-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H62 Gd N5 O16 P2'
_chemical_formula_sum            'C48 H62 Gd N5 O16 P2'
_chemical_formula_weight         1184.21

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 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'

_cell_length_a                   10.0234(8)
_cell_length_b                   11.1948(9)
_cell_length_c                   13.8853(11)
_cell_angle_alpha                112.863(3)
_cell_angle_beta                 91.382(3)
_cell_angle_gamma                111.730(3)
_cell_volume                     1307.71(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    6768
_cell_measurement_theta_min      2.488
_cell_measurement_theta_max      26.394

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             607
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.402
_shelx_estimated_absorpt_T_min   0.817
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_process_details   'SADABS 2016/2'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10953
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.385
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.698
_diffrn_reflns_point_group_measured_fraction_full 0.706
_reflns_number_total             7443
_reflns_number_gt                7335
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.408
_reflns_Friedel_fraction_max     0.404
_reflns_Friedel_fraction_full    0.418

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0114P)²+0.4348P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.425(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7443
_refine_ls_number_parameters     660
_refine_ls_number_restraints     101
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0634
_refine_ls_wR_factor_gt          0.0628
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.155
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

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

_refine_diff_density_max         0.961
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.083



# start Validation Reply Form
_vrf_PLAT915_3                   
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage 40 %
RESPONSE: This alert is caused by adopting improper strategy to collect
single-crystal X-ray diffaction data
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_exptl_crystal_preparation       Luminescent
