# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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-Dy-170-2min
_database_code_depnum_ccdc_archive 'CCDC 1920112'
loop_
_audit_author_name
_audit_author_address
'Xin-Da huang'
;Nanjing University
China
;
_audit_update_record             
;
2019-06-01 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        1-Dy-170-2min
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H40 Cl Dy N3 O5 P'
_chemical_formula_sum            'C37 H40 Cl Dy N3 O5 P'
_chemical_formula_weight         835.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   13.1916(6)
_cell_length_b                   20.6561(10)
_cell_length_c                   26.5517(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7235.0(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9057
_cell_measurement_theta_min      2.3895
_cell_measurement_theta_max      26.7625

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_F_000             3368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.229
_shelx_estimated_absorpt_T_min   0.664
_shelx_estimated_absorpt_T_max   0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6612
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(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            47977
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.986
_diffrn_reflns_theta_max         26.825
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7735
_reflns_number_gt                5883
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0462P)²+91.3215P] 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         7735
_refine_ls_number_parameters     435
_refine_ls_number_restraints     532
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0605
_refine_ls_wR_factor_ref         0.1465
_refine_ls_wR_factor_gt          0.1338
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.001
_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
Dy1 Dy 0.41375(2) 0.48958(2) 0.70474(2) 0.02260(11) Uani 1 1 d . . . . .
Cl1 Cl 0.51574(13) 0.52329(10) 0.78656(7) 0.0347(4) Uani 1 1 d . . . . .
P1 P 0.2401(2) 0.42575(13) 0.60740(9) 0.0528(6) Uani 1 1 d . U . . .
O1 O 0.2917(4) 0.4624(3) 0.6473(2) 0.0410(12) Uani 1 1 d . U . . .
O2 O 0.3005(6) 0.4129(4) 0.5601(3) 0.0664(14) Uani 1 1 d . U . . .
O3 O 0.2077(6) 0.3544(3) 0.6241(3) 0.0683(15) Uani 1 1 d . U . . .
O4 O 0.5173(4) 0.5306(3) 0.6482(2) 0.0349(12) Uani 1 1 d . U . . .
O5 O 0.4980(4) 0.4005(2) 0.6875(2) 0.0332(11) Uani 1 1 d . U . . .
N1 N 0.3622(5) 0.6070(3) 0.6883(2) 0.0333(13) Uani 1 1 d . U . . .
N2 N 0.2580(4) 0.5241(3) 0.7531(2) 0.0321(13) Uani 1 1 d . U . . .
H2 H 0.198659 0.514110 0.730955 0.038 Uiso 1 1 calc R U . . .
N3 N 0.3358(5) 0.3982(3) 0.7557(3) 0.0388(14) Uani 1 1 d . U . . .
C1 C 0.3850(9) 0.4510(6) 0.5487(4) 0.070(2) Uani 1 1 d . U . . .
H1A H 0.393538 0.485222 0.574468 0.084 Uiso 1 1 calc R U . . .
H1B H 0.375902 0.472036 0.515502 0.084 Uiso 1 1 calc R U . . .
C2 C 0.4773(9) 0.4075(7) 0.5478(5) 0.086(3) Uani 1 1 d . U . . .
H2A H 0.491445 0.391894 0.581932 0.128 Uiso 1 1 calc R U . . .
H2B H 0.535775 0.431848 0.535225 0.128 Uiso 1 1 calc R U . . .
H2C H 0.464366 0.370452 0.525599 0.128 Uiso 1 1 calc R U . . .
C3 C 0.2768(9) 0.3061(6) 0.6351(5) 0.077(2) Uani 1 1 d . U . . .
H3A H 0.258830 0.285142 0.667403 0.093 Uiso 1 1 calc R U . . .
H3B H 0.345545 0.324816 0.638332 0.093 Uiso 1 1 calc R U . . .
C4 C 0.2752(10) 0.2560(6) 0.5925(6) 0.090(3) Uani 1 1 d . U . . .
H4A H 0.206227 0.239214 0.588410 0.135 Uiso 1 1 calc R U . . .
H4B H 0.321125 0.220246 0.600914 0.135 Uiso 1 1 calc R U . . .
H4C H 0.297362 0.276382 0.561087 0.135 Uiso 1 1 calc R U . . .
C5 C 0.1212(9) 0.4626(6) 0.5918(4) 0.0783(17) Uani 1 1 d . U . . .
H5A H 0.067012 0.434864 0.605889 0.094 Uiso 1 1 calc R U . . .
H5B H 0.117855 0.504500 0.609880 0.094 Uiso 1 1 calc R U . . .
C6 C 0.0954(9) 0.4753(5) 0.5390(5) 0.0951(18) Uani 1 1 d D U . . .
C7 C 0.0745(9) 0.4206(4) 0.5048(3) 0.0879(19) Uani 1 1 d D U . . .
C8 C 0.0587(9) 0.3597(5) 0.5240(3) 0.088(2) Uani 1 1 d D U . . .
H8 H 0.063236 0.352678 0.559247 0.106 Uiso 1 1 calc R U . . .
C9 C 0.0364(11) 0.3090(5) 0.4925(4) 0.095(2) Uani 1 1 d D U . . .
H9 H 0.028532 0.266653 0.505910 0.115 Uiso 1 1 calc R U . . .
C10 C 0.0253(10) 0.3195(5) 0.4417(4) 0.096(2) Uani 1 1 d D U . . .
H10 H 0.011438 0.284094 0.419884 0.115 Uiso 1 1 calc R U . . .
C11 C 0.0343(9) 0.3808(5) 0.4222(3) 0.088(2) Uani 1 1 d D U . . .
H11 H 0.026016 0.388575 0.387195 0.105 Uiso 1 1 calc R U . . .
C12 C 0.0558(9) 0.4309(5) 0.4550(3) 0.0918(19) Uani 1 1 d D U . . .
C13 C 0.0745(10) 0.4987(5) 0.4333(5) 0.110(2) Uani 1 1 d D U . . .
H13A H 0.097370 0.482755 0.410145 0.131 Uiso 1 1 d DR U . . .
C14 C 0.1451(9) 0.5353(6) 0.4616(4) 0.107(2) Uani 1 1 d D U . . .
C15 C 0.1898(10) 0.5888(6) 0.4404(4) 0.109(2) Uani 1 1 d D U . . .
H15 H 0.178683 0.598137 0.405764 0.130 Uiso 1 1 calc R U . . .
C16 C 0.2504(9) 0.6291(6) 0.4686(5) 0.109(2) Uani 1 1 d D U . . .
H16 H 0.281569 0.665645 0.453399 0.131 Uiso 1 1 calc R U . . .
C17 C 0.2661(9) 0.6164(6) 0.5191(4) 0.108(2) Uani 1 1 d D U . . .
H17 H 0.313052 0.641494 0.537862 0.129 Uiso 1 1 calc R U . . .
C18 C 0.2134(9) 0.5672(6) 0.5419(4) 0.103(2) Uani 1 1 d D U . . .
H18 H 0.217456 0.561523 0.577359 0.124 Uiso 1 1 calc R U . . .
C19 C 0.1545(9) 0.5262(6) 0.5134(4) 0.1014(19) Uani 1 1 d D U . . .
C20 C 0.5501(6) 0.5832(4) 0.6275(3) 0.0333(15) Uani 1 1 d . U . . .
C21 C 0.6377(6) 0.5827(4) 0.5963(3) 0.0444(18) Uani 1 1 d . U . . .
H21 H 0.671822 0.542876 0.590613 0.053 Uiso 1 1 calc R U . . .
C22 C 0.6743(7) 0.6376(5) 0.5741(4) 0.058(2) Uani 1 1 d . U . . .
H22 H 0.731852 0.635251 0.552689 0.069 Uiso 1 1 calc R U . . .
C23 C 0.6276(8) 0.6975(5) 0.5829(4) 0.064(2) Uani 1 1 d . U . . .
H23 H 0.654164 0.735883 0.568345 0.076 Uiso 1 1 calc R U . . .
C24 C 0.5422(7) 0.6998(5) 0.6130(4) 0.056(2) Uani 1 1 d . U . . .
H24 H 0.510092 0.740317 0.618946 0.067 Uiso 1 1 calc R U . . .
C25 C 0.5018(6) 0.6435(4) 0.6351(3) 0.0380(16) Uani 1 1 d . U . . .
C26 C 0.4102(6) 0.6510(4) 0.6654(3) 0.0386(16) Uani 1 1 d . U . . .
H26 H 0.383715 0.693574 0.668119 0.046 Uiso 1 1 calc R U . . .
C27 C 0.2674(6) 0.6283(4) 0.7136(3) 0.0428(18) Uani 1 1 d . U . . .
H27A H 0.208596 0.619269 0.691539 0.051 Uiso 1 1 calc R U . . .
H27B H 0.270149 0.675515 0.719738 0.051 Uiso 1 1 calc R U . . .
C28 C 0.2544(6) 0.5935(4) 0.7627(3) 0.0379(16) Uani 1 1 d . U . . .
H28A H 0.309153 0.605892 0.786240 0.046 Uiso 1 1 calc R U . . .
H28B H 0.188569 0.605219 0.778054 0.046 Uiso 1 1 calc R U . . .
C29 C 0.2448(6) 0.4850(4) 0.7987(3) 0.0425(17) Uani 1 1 d . U . . .
H29A H 0.180208 0.496607 0.815392 0.051 Uiso 1 1 calc R U . . .
H29B H 0.300913 0.493726 0.822501 0.051 Uiso 1 1 calc R U . . .
C30 C 0.2440(7) 0.4151(4) 0.7848(4) 0.054(2) Uani 1 1 d . U . . .
H30A H 0.241078 0.388473 0.815734 0.064 Uiso 1 1 calc R U . . .
H30B H 0.182972 0.405592 0.764425 0.064 Uiso 1 1 calc R U . . .
C31 C 0.3656(6) 0.3402(4) 0.7613(3) 0.0391(17) Uani 1 1 d . U . . .
H31 H 0.331292 0.315375 0.786158 0.047 Uiso 1 1 calc R U . . .
C32 C 0.4464(6) 0.3076(3) 0.7340(3) 0.0342(15) Uani 1 1 d . U . . .
C33 C 0.4587(7) 0.2410(4) 0.7426(4) 0.0443(18) Uani 1 1 d . U . . .
H33 H 0.418992 0.220607 0.767899 0.053 Uiso 1 1 calc R U . . .
C34 C 0.5264(7) 0.2046(4) 0.7155(4) 0.0499(19) Uani 1 1 d . U . . .
H34 H 0.532612 0.159414 0.721353 0.060 Uiso 1 1 calc R U . . .
C35 C 0.5854(7) 0.2350(4) 0.6796(4) 0.0455(18) Uani 1 1 d . U . . .
H35 H 0.633416 0.210471 0.660893 0.055 Uiso 1 1 calc R U . . .
C36 C 0.5754(6) 0.3001(4) 0.6705(3) 0.0361(16) Uani 1 1 d . U . . .
H36 H 0.616507 0.319625 0.645349 0.043 Uiso 1 1 calc R U . . .
C37 C 0.5060(5) 0.3389(3) 0.6974(3) 0.0299(14) 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
Dy1 O5 2.198(5) . ?
Dy1 O4 2.199(5) . ?
Dy1 O1 2.287(5) . ?
Dy1 N2 2.526(6) . ?
Dy1 N3 2.540(6) . ?
Dy1 N1 2.556(6) . ?
Dy1 Cl1 2.6485(18) . ?
P1 O1 1.470(6) . ?
P1 O2 1.510(8) . ?
P1 O3 1.597(8) . ?
P1 C5 1.793(10) . ?
O2 C1 1.398(14) . ?
O3 C3 1.382(13) . ?
O4 C20 1.294(9) . ?
O5 C37 1.303(8) . ?
N1 C26 1.264(10) . ?
N1 C27 1.486(10) . ?
N2 C28 1.456(9) . ?
N2 C29 1.465(10) . ?
N2 H2 1.0000 . ?
N3 C31 1.269(10) . ?
N3 C30 1.477(10) . ?
C1 C2 1.514(16) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.532(16) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.466(15) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.477(9) . ?
C6 C19 1.475(10) . ?
C7 C8 1.372(7) . ?
C7 C12 1.362(7) . ?
C8 C9 1.371(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.534(9) . ?
C13 C14 1.415(10) . ?
C13 H13A 0.7606 . ?
C14 C15 1.374(7) . ?
C14 C19 1.393(7) . ?
C15 C16 1.377(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.371(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(7) . ?
C18 H18 0.9500 . ?
C20 C25 1.414(11) . ?
C20 C21 1.421(11) . ?
C21 C22 1.366(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.401(14) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(14) . ?
C23 H23 0.9500 . ?
C24 C25 1.408(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.459(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.497(11) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.490(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.456(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.404(11) . ?
C32 C37 1.407(11) . ?
C33 C34 1.371(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(13) . ?
C34 H34 0.9500 . ?
C35 C36 1.373(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.411(10) . ?
C36 H36 0.9500 . ?

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
O5 Dy1 O4 82.34(19) . . ?
O5 Dy1 O1 90.7(2) . . ?
O4 Dy1 O1 94.4(2) . . ?
O5 Dy1 N2 138.88(19) . . ?
O4 Dy1 N2 138.03(19) . . ?
O1 Dy1 N2 80.5(2) . . ?
O5 Dy1 N3 72.2(2) . . ?
O4 Dy1 N3 154.4(2) . . ?
O1 Dy1 N3 83.6(2) . . ?
N2 Dy1 N3 67.0(2) . . ?
O5 Dy1 N1 153.3(2) . . ?
O4 Dy1 N1 71.5(2) . . ?
O1 Dy1 N1 86.1(2) . . ?
N2 Dy1 N1 66.6(2) . . ?
N3 Dy1 N1 133.5(2) . . ?
O5 Dy1 Cl1 97.71(15) . . ?
O4 Dy1 Cl1 98.21(15) . . ?
O1 Dy1 Cl1 165.65(15) . . ?
N2 Dy1 Cl1 85.54(15) . . ?
N3 Dy1 Cl1 87.93(17) . . ?
N1 Dy1 Cl1 91.50(15) . . ?
O1 P1 O2 116.5(4) . . ?
O1 P1 O3 113.5(4) . . ?
O2 P1 O3 102.1(4) . . ?
O1 P1 C5 110.7(4) . . ?
O2 P1 C5 110.1(5) . . ?
O3 P1 C5 102.8(6) . . ?
P1 O1 Dy1 158.9(4) . . ?
C1 O2 P1 120.1(7) . . ?
C3 O3 P1 123.2(8) . . ?
C20 O4 Dy1 145.4(5) . . ?
C37 O5 Dy1 144.7(5) . . ?
C26 N1 C27 115.3(6) . . ?
C26 N1 Dy1 129.1(5) . . ?
C27 N1 Dy1 115.3(5) . . ?
C28 N2 C29 113.2(6) . . ?
C28 N2 Dy1 113.1(4) . . ?
C29 N2 Dy1 111.2(4) . . ?
C28 N2 H2 106.2 . . ?
C29 N2 H2 106.2 . . ?
Dy1 N2 H2 106.2 . . ?
C31 N3 C30 114.5(7) . . ?
C31 N3 Dy1 129.7(5) . . ?
C30 N3 Dy1 115.8(5) . . ?
O2 C1 C2 108.1(10) . . ?
O2 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
O2 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O3 C3 C4 108.9(10) . . ?
O3 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
O3 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 P1 120.0(9) . . ?
C6 C5 H5A 107.3 . . ?
P1 C5 H5A 107.3 . . ?
C6 C5 H5B 107.3 . . ?
P1 C5 H5B 107.3 . . ?
H5A C5 H5B 106.9 . . ?
C7 C6 C19 111.2(10) . . ?
C7 C6 C5 119.6(9) . . ?
C19 C6 C5 116.4(9) . . ?
C8 C7 C12 118.5(6) . . ?
C8 C7 C6 120.1(8) . . ?
C12 C7 C6 120.7(7) . . ?
C7 C8 C9 120.4(7) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C10 120.0(7) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.3(7) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 118.2(7) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
C11 C12 C7 122.1(6) . . ?
C11 C12 C13 118.8(8) . . ?
C7 C12 C13 118.6(7) . . ?
C14 C13 C12 113.2(9) . . ?
C14 C13 H13A 113.6 . . ?
C12 C13 H13A 88.3 . . ?
C15 C14 C19 118.3(6) . . ?
C15 C14 C13 119.6(9) . . ?
C19 C14 C13 120.7(8) . . ?
C14 C15 C16 120.8(7) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 120.0(7) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 119.6(7) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 119.9(7) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C14 120.7(7) . . ?
C18 C19 C6 118.9(8) . . ?
C14 C19 C6 120.2(7) . . ?
O4 C20 C25 121.9(7) . . ?
O4 C20 C21 121.0(7) . . ?
C25 C20 C21 117.2(7) . . ?
C22 C21 C20 122.1(9) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C21 C22 C23 120.4(9) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 119.1(9) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 121.3(9) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C20 119.8(8) . . ?
C24 C25 C26 117.1(8) . . ?
C20 C25 C26 123.1(7) . . ?
N1 C26 C25 127.2(7) . . ?
N1 C26 H26 116.4 . . ?
C25 C26 H26 116.4 . . ?
N1 C27 C28 110.4(6) . . ?
N1 C27 H27A 109.6 . . ?
C28 C27 H27A 109.6 . . ?
N1 C27 H27B 109.6 . . ?
C28 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
N2 C28 C27 108.5(6) . . ?
N2 C28 H28A 110.0 . . ?
C27 C28 H28A 110.0 . . ?
N2 C28 H28B 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
N2 C29 C30 109.2(7) . . ?
N2 C29 H29A 109.8 . . ?
C30 C29 H29A 109.8 . . ?
N2 C29 H29B 109.8 . . ?
C30 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
N3 C30 C29 110.7(7) . . ?
N3 C30 H30A 109.5 . . ?
C29 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
N3 C31 C32 127.2(7) . . ?
N3 C31 H31 116.4 . . ?
C32 C31 H31 116.4 . . ?
C33 C32 C37 119.9(8) . . ?
C33 C32 C31 117.2(7) . . ?
C37 C32 C31 122.7(7) . . ?
C34 C33 C32 121.8(9) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 118.7(8) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C36 C35 C34 120.7(8) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 122.0(8) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
O5 C37 C32 122.9(7) . . ?
O5 C37 C36 120.3(7) . . ?
C32 C37 C36 116.8(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
O2 P1 O1 Dy1 -53.7(13) . . . . ?
O3 P1 O1 Dy1 64.5(12) . . . . ?
C5 P1 O1 Dy1 179.5(11) . . . . ?
O1 P1 O2 C1 -20.1(9) . . . . ?
O3 P1 O2 C1 -144.4(8) . . . . ?
C5 P1 O2 C1 106.9(9) . . . . ?
O1 P1 O3 C3 -66.7(10) . . . . ?
O2 P1 O3 C3 59.5(9) . . . . ?
C5 P1 O3 C3 173.7(9) . . . . ?
P1 O2 C1 C2 118.0(9) . . . . ?
P1 O3 C3 C4 -108.0(10) . . . . ?
O1 P1 C5 C6 130.7(9) . . . . ?
O2 P1 C5 C6 0.5(12) . . . . ?
O3 P1 C5 C6 -107.8(10) . . . . ?
P1 C5 C6 C7 69.2(15) . . . . ?
P1 C5 C6 C19 -69.2(14) . . . . ?
C19 C6 C7 C8 153.7(12) . . . . ?
C5 C6 C7 C8 13.3(19) . . . . ?
C19 C6 C7 C12 -36.0(16) . . . . ?
C5 C6 C7 C12 -176.4(12) . . . . ?
C12 C7 C8 C9 8(2) . . . . ?
C6 C7 C8 C9 178.2(12) . . . . ?
C7 C8 C9 C10 -3(2) . . . . ?
C8 C9 C10 C11 -1(2) . . . . ?
C9 C10 C11 C12 1(2) . . . . ?
C10 C11 C12 C7 4(2) . . . . ?
C10 C11 C12 C13 175.2(12) . . . . ?
C8 C7 C12 C11 -8(2) . . . . ?
C6 C7 C12 C11 -178.9(12) . . . . ?
C8 C7 C12 C13 -179.4(12) . . . . ?
C6 C7 C12 C13 10.2(18) . . . . ?
C11 C12 C13 C14 -147.5(13) . . . . ?
C7 C12 C13 C14 23.7(19) . . . . ?
C12 C13 C14 C15 162.6(12) . . . . ?
C12 C13 C14 C19 -31(2) . . . . ?
C19 C14 C15 C16 6(2) . . . . ?
C13 C14 C15 C16 173.2(13) . . . . ?
C14 C15 C16 C17 -1(2) . . . . ?
C15 C16 C17 C18 -6(2) . . . . ?
C16 C17 C18 C19 8(2) . . . . ?
C17 C18 C19 C14 -2(2) . . . . ?
C17 C18 C19 C6 -177.6(12) . . . . ?
C15 C14 C19 C18 -5(2) . . . . ?
C13 C14 C19 C18 -171.6(13) . . . . ?
C15 C14 C19 C6 170.7(12) . . . . ?
C13 C14 C19 C6 4(2) . . . . ?
C7 C6 C19 C18 -155.2(11) . . . . ?
C5 C6 C19 C18 -13.4(18) . . . . ?
C7 C6 C19 C14 29.3(17) . . . . ?
C5 C6 C19 C14 171.1(11) . . . . ?
Dy1 O4 C20 C25 -11.5(14) . . . . ?
Dy1 O4 C20 C21 167.8(6) . . . . ?
O4 C20 C21 C22 -179.6(9) . . . . ?
C25 C20 C21 C22 -0.3(13) . . . . ?
C20 C21 C22 C23 1.9(15) . . . . ?
C21 C22 C23 C24 -1.9(17) . . . . ?
C22 C23 C24 C25 0.3(17) . . . . ?
C23 C24 C25 C20 1.3(15) . . . . ?
C23 C24 C25 C26 -178.7(9) . . . . ?
O4 C20 C25 C24 178.0(8) . . . . ?
C21 C20 C25 C24 -1.3(12) . . . . ?
O4 C20 C25 C26 -2.0(13) . . . . ?
C21 C20 C25 C26 178.7(8) . . . . ?
C27 N1 C26 C25 -176.4(8) . . . . ?
Dy1 N1 C26 C25 10.5(13) . . . . ?
C24 C25 C26 N1 -180.0(9) . . . . ?
C20 C25 C26 N1 0.0(14) . . . . ?
C26 N1 C27 C28 -142.5(8) . . . . ?
Dy1 N1 C27 C28 31.5(8) . . . . ?
C29 N2 C28 C27 -179.4(6) . . . . ?
Dy1 N2 C28 C27 53.0(7) . . . . ?
N1 C27 C28 N2 -55.2(9) . . . . ?
C28 N2 C29 C30 177.0(7) . . . . ?
Dy1 N2 C29 C30 -54.4(8) . . . . ?
C31 N3 C30 C29 149.9(8) . . . . ?
Dy1 N3 C30 C29 -28.0(10) . . . . ?
N2 C29 C30 N3 54.4(10) . . . . ?
C30 N3 C31 C32 173.1(8) . . . . ?
Dy1 N3 C31 C32 -9.3(13) . . . . ?
N3 C31 C32 C33 -173.1(9) . . . . ?
N3 C31 C32 C37 2.3(14) . . . . ?
C37 C32 C33 C34 -1.4(13) . . . . ?
C31 C32 C33 C34 174.1(8) . . . . ?
C32 C33 C34 C35 1.4(14) . . . . ?
C33 C34 C35 C36 -1.0(14) . . . . ?
C34 C35 C36 C37 0.6(13) . . . . ?
Dy1 O5 C37 C32 -3.6(13) . . . . ?
Dy1 O5 C37 C36 175.2(6) . . . . ?
C33 C32 C37 O5 179.7(7) . . . . ?
C31 C32 C37 O5 4.5(12) . . . . ?
C33 C32 C37 C36 0.9(11) . . . . ?
C31 C32 C37 C36 -174.3(7) . . . . ?
C35 C36 C37 O5 -179.4(7) . . . . ?
C35 C36 C37 C32 -0.5(11) . . . . ?

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
C29 H29A O4 0.99 2.46 3.447(9) 175.9 6_557 yes
C1 H1A O1 0.99 2.40 2.903(13) 110.6 . yes
N2 H2 Cl1 1.00 2.46 3.364(6) 149.4 6_557 yes
C1 H1A O1 0.99 2.40 2.903(13) 110.6 . yes
C29 H29A O4 0.99 2.46 3.447(9) 175.9 6_557 yes
N2 H2 Cl1 1.00 2.46 3.364(6) 149.4 6_557 yes

_refine_diff_density_max         2.120
_refine_diff_density_min         -2.455
_refine_diff_density_rms         0.161



_exptl_crystal_recrystallization_method 
'heating the crystal of compound 1-Dy at 443 K for 2 min'
_exptl_crystal_preparation       'Magnetic properties,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-Dy
_database_code_depnum_ccdc_archive 'CCDC 1920114'
loop_
_audit_author_name
_audit_author_address
'Xin-Da huang'
;Nanjing University
China
;
_audit_update_record             
;
2019-06-01 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        1-Dy
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H80 Cl2 Dy2 N6 O10 P2'
_chemical_formula_sum            'C74 H80 Cl2 Dy2 N6 O10 P2'
_chemical_formula_weight         1671.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   13.173(3)
_cell_length_b                   20.735(5)
_cell_length_c                   25.907(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7076(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6977
_cell_measurement_theta_min      2.5165
_cell_measurement_theta_max      26.2675

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_F_000             3368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.279
_shelx_estimated_absorpt_T_min   0.463
_shelx_estimated_absorpt_T_max   0.726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6412
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(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            56323
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.964
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7211
_reflns_number_gt                5678
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0145P)²+9.5024P] 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         7211
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0699
_refine_ls_wR_factor_gt          0.0637
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.004
_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
Dy1 Dy 0.58452(2) 0.50596(2) 0.70423(2) 0.01637(6) Uani 1 1 d . . . . .
Cl1 Cl 0.48280(7) 0.46556(4) 0.78612(3) 0.0275(2) Uani 1 1 d . . . . .
P1 P 0.76565(7) 0.57774(4) 0.61066(4) 0.0212(2) Uani 1 1 d . . . . .
O1 O 0.70798(18) 0.53858(12) 0.64852(9) 0.0240(6) Uani 1 1 d . . . . .
O2 O 0.70781(18) 0.58481(12) 0.55865(10) 0.0265(6) Uani 1 1 d . . . . .
O3 O 0.78799(19) 0.64809(12) 0.62871(10) 0.0287(6) Uani 1 1 d . . . . .
O4 O 0.48379(18) 0.46634(11) 0.64462(10) 0.0248(6) Uani 1 1 d . . . . .
O5 O 0.49644(18) 0.59430(11) 0.68974(10) 0.0243(6) Uani 1 1 d . . . . .
N1 N 0.6401(2) 0.39038(14) 0.68491(12) 0.0272(7) Uani 1 1 d . . . . .
N2 N 0.7388(2) 0.47053(14) 0.75478(12) 0.0254(7) Uani 1 1 d . . . . .
H2 H 0.798660 0.482305 0.733009 0.030 Uiso 1 1 calc R U . . .
N3 N 0.6575(2) 0.59491(15) 0.76052(12) 0.0275(7) Uani 1 1 d . . . . .
C1 C 0.6155(3) 0.54953(19) 0.54472(16) 0.0319(9) Uani 1 1 d . . . . .
H1A H 0.604898 0.513599 0.569292 0.038 Uiso 1 1 calc R U . . .
H1B H 0.623219 0.530981 0.509724 0.038 Uiso 1 1 calc R U . . .
C2 C 0.5260(3) 0.5934(2) 0.5458(2) 0.0501(13) Uani 1 1 d . . . . .
H2A H 0.514390 0.608264 0.581200 0.075 Uiso 1 1 calc R U . . .
H2B H 0.465903 0.570103 0.533503 0.075 Uiso 1 1 calc R U . . .
H2C H 0.538749 0.630558 0.523373 0.075 Uiso 1 1 calc R U . . .
C3 C 0.7070(3) 0.69619(19) 0.63265(19) 0.0456(12) Uani 1 1 d . . . . .
H3A H 0.713223 0.719905 0.665667 0.055 Uiso 1 1 calc R U . . .
H3B H 0.640056 0.674463 0.632102 0.055 Uiso 1 1 calc R U . . .
C4 C 0.7143(4) 0.7424(2) 0.5884(2) 0.0617(16) Uani 1 1 d . . . . .
H4A H 0.783127 0.760223 0.586859 0.093 Uiso 1 1 calc R U . . .
H4B H 0.665416 0.777492 0.593376 0.093 Uiso 1 1 calc R U . . .
H4C H 0.699147 0.719745 0.556155 0.093 Uiso 1 1 calc R U . . .
C5 C 0.8914(2) 0.54526(17) 0.60210(13) 0.0214(8) Uani 1 1 d . . . . .
H5A H 0.939730 0.576964 0.616634 0.026 Uiso 1 1 calc R U . . .
H5B H 0.896144 0.505991 0.623707 0.026 Uiso 1 1 calc R U . . .
C6 C 0.9297(2) 0.52732(17) 0.54789(13) 0.0197(7) Uani 1 1 d . . . . .
C7 C 0.9365(2) 0.58500(17) 0.51155(13) 0.0199(7) Uani 1 1 d . . . . .
C8 C 0.9357(3) 0.64849(17) 0.52824(14) 0.0240(8) Uani 1 1 d . . . . .
H8 H 0.927869 0.657712 0.563935 0.029 Uiso 1 1 calc R U . . .
C9 C 0.9461(3) 0.69895(19) 0.49305(16) 0.0299(9) Uani 1 1 d . . . . .
H9 H 0.945103 0.742370 0.504746 0.036 Uiso 1 1 calc R U . . .
C10 C 0.9579(3) 0.68564(19) 0.44117(16) 0.0314(9) Uani 1 1 d . . . . .
H10 H 0.964859 0.719905 0.417092 0.038 Uiso 1 1 calc R U . . .
C11 C 0.9595(3) 0.62264(19) 0.42438(15) 0.0280(9) Uani 1 1 d . . . . .
H11 H 0.966947 0.613645 0.388621 0.034 Uiso 1 1 calc R U . . .
C12 C 0.9504(2) 0.57215(17) 0.45927(14) 0.0211(8) Uani 1 1 d . . . . .
C13 C 0.9573(3) 0.50311(17) 0.44261(14) 0.0227(8) Uani 1 1 d . . . . .
H13 H 0.942863 0.501324 0.404740 0.027 Uiso 1 1 calc R U . . .
C14 C 0.8761(3) 0.46477(17) 0.46997(14) 0.0220(8) Uani 1 1 d . . . . .
C15 C 0.8187(3) 0.41909(19) 0.44481(16) 0.0302(9) Uani 1 1 d . . . . .
H15 H 0.828363 0.412249 0.408883 0.036 Uiso 1 1 calc R U . . .
C16 C 0.7466(3) 0.38276(19) 0.47129(17) 0.0332(9) Uani 1 1 d . . . . .
H16 H 0.706825 0.351532 0.453683 0.040 Uiso 1 1 calc R U . . .
C17 C 0.7341(3) 0.39288(18) 0.52338(17) 0.0311(9) Uani 1 1 d . . . . .
H17 H 0.685483 0.368274 0.541973 0.037 Uiso 1 1 calc R U . . .
C18 C 0.7919(3) 0.43869(17) 0.54892(15) 0.0256(8) Uani 1 1 d . . . . .
H18 H 0.783228 0.444542 0.585023 0.031 Uiso 1 1 calc R U . . .
C19 C 0.8622(2) 0.47617(16) 0.52264(14) 0.0192(7) Uani 1 1 d . . . . .
C20 C 0.4492(3) 0.41328(17) 0.62390(13) 0.0222(8) Uani 1 1 d . . . . .
C21 C 0.3615(3) 0.4140(2) 0.59275(15) 0.0306(9) Uani 1 1 d . . . . .
H21 H 0.328403 0.453931 0.586240 0.037 Uiso 1 1 calc R U . . .
C22 C 0.3227(3) 0.3585(2) 0.57157(17) 0.0398(11) Uani 1 1 d . . . . .
H22 H 0.262882 0.360469 0.551125 0.048 Uiso 1 1 calc R U . . .
C23 C 0.3703(4) 0.2995(2) 0.57984(18) 0.0464(12) Uani 1 1 d . . . . .
H23 H 0.343405 0.261051 0.565333 0.056 Uiso 1 1 calc R U . . .
C24 C 0.4562(3) 0.2979(2) 0.60916(18) 0.0407(11) Uani 1 1 d . . . . .
H24 H 0.489046 0.257718 0.614564 0.049 Uiso 1 1 calc R U . . .
C25 C 0.4980(3) 0.35347(17) 0.63165(15) 0.0265(8) Uani 1 1 d . . . . .
C26 C 0.5903(3) 0.34671(17) 0.66112(15) 0.0300(9) Uani 1 1 d . . . . .
H26 H 0.617552 0.304347 0.663062 0.036 Uiso 1 1 calc R U . . .
C27 C 0.7341(3) 0.36901(19) 0.71062(17) 0.0390(11) Uani 1 1 d . . . . .
H27A H 0.793276 0.379788 0.688719 0.047 Uiso 1 1 calc R U . . .
H27B H 0.732419 0.321622 0.715231 0.047 Uiso 1 1 calc R U . . .
C28 C 0.7451(3) 0.40106(18) 0.76221(16) 0.0339(10) Uani 1 1 d . . . . .
H28A H 0.690465 0.386468 0.785712 0.041 Uiso 1 1 calc R U . . .
H28B H 0.811266 0.389578 0.777808 0.041 Uiso 1 1 calc R U . . .
C29 C 0.7499(3) 0.50732(18) 0.80261(16) 0.0350(10) Uani 1 1 d . . . . .
H29A H 0.814583 0.495732 0.819726 0.042 Uiso 1 1 calc R U . . .
H29B H 0.693510 0.496897 0.826444 0.042 Uiso 1 1 calc R U . . .
C30 C 0.7490(3) 0.5772(2) 0.79050(17) 0.0385(10) Uani 1 1 d . . . . .
H30A H 0.750424 0.602230 0.823031 0.046 Uiso 1 1 calc R U . . .
H30B H 0.810474 0.588323 0.770422 0.046 Uiso 1 1 calc R U . . .
C31 C 0.6280(3) 0.65294(18) 0.76628(15) 0.0308(9) Uani 1 1 d . . . . .
H31 H 0.662189 0.677438 0.791912 0.037 Uiso 1 1 calc R U . . .
C32 C 0.5488(3) 0.68565(17) 0.73851(15) 0.0277(9) Uani 1 1 d . . . . .
C33 C 0.5378(3) 0.75230(19) 0.74731(18) 0.0410(11) Uani 1 1 d . . . . .
H33 H 0.578235 0.772348 0.773104 0.049 Uiso 1 1 calc R U . . .
C34 C 0.4710(4) 0.7888(2) 0.71992(19) 0.0471(12) Uani 1 1 d . . . . .
H34 H 0.465945 0.833900 0.725947 0.057 Uiso 1 1 calc R U . . .
C35 C 0.4107(3) 0.75954(18) 0.68337(18) 0.0397(11) Uani 1 1 d . . . . .
H35 H 0.362553 0.784485 0.664783 0.048 Uiso 1 1 calc R U . . .
C36 C 0.4195(3) 0.69456(17) 0.67343(16) 0.0293(9) Uani 1 1 d . . . . .
H36 H 0.377837 0.675645 0.647613 0.035 Uiso 1 1 calc R U . . .
C37 C 0.4888(3) 0.65532(16) 0.70064(14) 0.0231(8) 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
Dy1 O4 2.195(2) . ?
Dy1 O5 2.201(2) . ?
Dy1 O1 2.277(2) . ?
Dy1 N2 2.527(3) . ?
Dy1 N3 2.540(3) . ?
Dy1 N1 2.556(3) . ?
Dy1 Cl1 2.6451(10) . ?
P1 O1 1.483(2) . ?
P1 O2 1.555(3) . ?
P1 O3 1.560(3) . ?
P1 C5 1.801(3) . ?
O2 C1 1.464(4) . ?
O3 C3 1.464(4) . ?
O4 C20 1.306(4) . ?
O5 C37 1.300(4) . ?
N1 C26 1.277(5) . ?
N1 C27 1.473(5) . ?
N2 C28 1.455(5) . ?
N2 C29 1.463(5) . ?
N2 H2 1.0000 . ?
N3 C31 1.274(5) . ?
N3 C30 1.480(5) . ?
C1 C2 1.489(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.496(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.538(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.525(5) . ?
C6 C19 1.530(5) . ?
C6 C13 1.636(5) 5_766 ?
C7 C8 1.386(5) . ?
C7 C12 1.392(5) . ?
C8 C9 1.394(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.498(5) . ?
C13 C14 1.509(5) . ?
C13 H13 1.0000 . ?
C14 C15 1.376(5) . ?
C14 C19 1.397(5) . ?
C15 C16 1.393(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(5) . ?
C18 H18 0.9500 . ?
C20 C21 1.410(5) . ?
C20 C25 1.411(5) . ?
C21 C22 1.374(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.364(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.403(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.443(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.500(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.482(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.437(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.408(5) . ?
C32 C37 1.408(5) . ?
C33 C34 1.361(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.412(5) . ?
C36 H36 0.9500 . ?

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 Dy1 O5 82.69(9) . . ?
O4 Dy1 O1 95.56(9) . . ?
O5 Dy1 O1 91.21(9) . . ?
O4 Dy1 N2 137.89(9) . . ?
O5 Dy1 N2 138.98(9) . . ?
O1 Dy1 N2 80.82(9) . . ?
O4 Dy1 N3 154.72(9) . . ?
O5 Dy1 N3 72.13(10) . . ?
O1 Dy1 N3 82.97(9) . . ?
N2 Dy1 N3 66.99(10) . . ?
O4 Dy1 N1 71.62(9) . . ?
O5 Dy1 N1 153.94(10) . . ?
O1 Dy1 N1 87.11(9) . . ?
N2 Dy1 N1 66.31(10) . . ?
N3 Dy1 N1 133.22(10) . . ?
O4 Dy1 Cl1 98.02(7) . . ?
O5 Dy1 Cl1 97.66(7) . . ?
O1 Dy1 Cl1 164.60(7) . . ?
N2 Dy1 Cl1 84.24(7) . . ?
N3 Dy1 Cl1 87.79(7) . . ?
N1 Dy1 Cl1 90.31(8) . . ?
O1 P1 O2 111.95(14) . . ?
O1 P1 O3 114.23(15) . . ?
O2 P1 O3 105.31(15) . . ?
O1 P1 C5 110.34(15) . . ?
O2 P1 C5 112.27(15) . . ?
O3 P1 C5 102.31(16) . . ?
P1 O1 Dy1 161.42(15) . . ?
C1 O2 P1 125.0(2) . . ?
C3 O3 P1 121.4(2) . . ?
C20 O4 Dy1 144.6(2) . . ?
C37 O5 Dy1 144.4(2) . . ?
C26 N1 C27 115.9(3) . . ?
C26 N1 Dy1 127.8(2) . . ?
C27 N1 Dy1 115.7(2) . . ?
C28 N2 C29 113.5(3) . . ?
C28 N2 Dy1 113.7(2) . . ?
C29 N2 Dy1 111.6(2) . . ?
C28 N2 H2 105.7 . . ?
C29 N2 H2 105.7 . . ?
Dy1 N2 H2 105.7 . . ?
C31 N3 C30 115.0(3) . . ?
C31 N3 Dy1 129.6(3) . . ?
C30 N3 Dy1 115.4(2) . . ?
O2 C1 C2 110.4(3) . . ?
O2 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
O2 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O3 C3 C4 109.6(3) . . ?
O3 C3 H3A 109.7 . . ?
C4 C3 H3A 109.7 . . ?
O3 C3 H3B 109.7 . . ?
C4 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 P1 120.3(2) . . ?
C6 C5 H5A 107.2 . . ?
P1 C5 H5A 107.2 . . ?
C6 C5 H5B 107.2 . . ?
P1 C5 H5B 107.2 . . ?
H5A C5 H5B 106.9 . . ?
C7 C6 C19 108.3(3) . . ?
C7 C6 C5 113.2(3) . . ?
C19 C6 C5 111.6(3) . . ?
C7 C6 C13 110.0(3) . 5_766 ?
C19 C6 C13 109.0(3) . 5_766 ?
C5 C6 C13 104.7(3) . 5_766 ?
C8 C7 C12 119.1(3) . . ?
C8 C7 C6 123.5(3) . . ?
C12 C7 C6 117.3(3) . . ?
C7 C8 C9 120.5(4) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 119.8(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.5(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 120.0(3) . . ?
C11 C12 C13 121.9(3) . . ?
C7 C12 C13 118.1(3) . . ?
C12 C13 C14 109.0(3) . . ?
C12 C13 C6 112.4(3) . 5_766 ?
C14 C13 C6 111.8(3) . 5_766 ?
C12 C13 H13 107.8 . . ?
C14 C13 H13 107.8 . . ?
C6 C13 H13 107.8 5_766 . ?
C15 C14 C19 120.5(3) . . ?
C15 C14 C13 122.0(3) . . ?
C19 C14 C13 117.6(3) . . ?
C14 C15 C16 120.9(4) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 118.9(4) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C18 120.5(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C19 121.1(4) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C14 118.2(3) . . ?
C18 C19 C6 124.5(3) . . ?
C14 C19 C6 117.3(3) . . ?
O4 C20 C21 120.8(3) . . ?
O4 C20 C25 121.6(3) . . ?
C21 C20 C25 117.7(3) . . ?
C22 C21 C20 121.6(4) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 120.5(4) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 118.7(4) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 C25 122.5(4) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
C24 C25 C20 118.9(4) . . ?
C24 C25 C26 118.1(4) . . ?
C20 C25 C26 123.0(3) . . ?
N1 C26 C25 128.3(3) . . ?
N1 C26 H26 115.9 . . ?
C25 C26 H26 115.9 . . ?
N1 C27 C28 110.5(3) . . ?
N1 C27 H27A 109.5 . . ?
C28 C27 H27A 109.5 . . ?
N1 C27 H27B 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
N2 C28 C27 108.4(3) . . ?
N2 C28 H28A 110.0 . . ?
C27 C28 H28A 110.0 . . ?
N2 C28 H28B 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
N2 C29 C30 109.3(3) . . ?
N2 C29 H29A 109.8 . . ?
C30 C29 H29A 109.8 . . ?
N2 C29 H29B 109.8 . . ?
C30 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
N3 C30 C29 111.1(3) . . ?
N3 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
N3 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
N3 C31 C32 127.5(4) . . ?
N3 C31 H31 116.2 . . ?
C32 C31 H31 116.2 . . ?
C33 C32 C37 119.6(4) . . ?
C33 C32 C31 117.2(4) . . ?
C37 C32 C31 123.0(3) . . ?
C34 C33 C32 121.9(4) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 119.1(4) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C34 C35 C36 120.8(4) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C37 121.7(4) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
O5 C37 C32 122.9(3) . . ?
O5 C37 C36 120.1(3) . . ?
C32 C37 C36 117.0(3) . . ?

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
O2 P1 O1 Dy1 -64.5(5) . . . . ?
O3 P1 O1 Dy1 55.0(5) . . . . ?
C5 P1 O1 Dy1 169.6(5) . . . . ?
O1 P1 O2 C1 -9.1(3) . . . . ?
O3 P1 O2 C1 -133.8(3) . . . . ?
C5 P1 O2 C1 115.7(3) . . . . ?
O1 P1 O3 C3 -70.5(3) . . . . ?
O2 P1 O3 C3 52.8(3) . . . . ?
C5 P1 O3 C3 170.3(3) . . . . ?
P1 O2 C1 C2 107.4(4) . . . . ?
P1 O3 C3 C4 -104.9(4) . . . . ?
O1 P1 C5 C6 125.0(3) . . . . ?
O2 P1 C5 C6 -0.6(3) . . . . ?
O3 P1 C5 C6 -113.1(3) . . . . ?
P1 C5 C6 C7 62.9(4) . . . . ?
P1 C5 C6 C19 -59.5(4) . . . . ?
P1 C5 C6 C13 -177.3(2) . . . 5_766 ?
C19 C6 C7 C8 140.8(3) . . . . ?
C5 C6 C7 C8 16.6(4) . . . . ?
C13 C6 C7 C8 -100.2(4) 5_766 . . . ?
C19 C6 C7 C12 -43.1(4) . . . . ?
C5 C6 C7 C12 -167.3(3) . . . . ?
C13 C6 C7 C12 75.9(4) 5_766 . . . ?
C12 C7 C8 C9 1.5(5) . . . . ?
C6 C7 C8 C9 177.5(3) . . . . ?
C7 C8 C9 C10 -0.3(5) . . . . ?
C8 C9 C10 C11 -0.1(6) . . . . ?
C9 C10 C11 C12 -0.6(6) . . . . ?
C10 C11 C12 C7 1.9(5) . . . . ?
C10 C11 C12 C13 -176.8(3) . . . . ?
C8 C7 C12 C11 -2.3(5) . . . . ?
C6 C7 C12 C11 -178.5(3) . . . . ?
C8 C7 C12 C13 176.4(3) . . . . ?
C6 C7 C12 C13 0.1(4) . . . . ?
C11 C12 C13 C14 -137.6(3) . . . . ?
C7 C12 C13 C14 43.8(4) . . . . ?
C11 C12 C13 C6 98.0(4) . . . 5_766 ?
C7 C12 C13 C6 -80.6(4) . . . 5_766 ?
C12 C13 C14 C15 137.2(3) . . . . ?
C6 C13 C14 C15 -98.0(4) 5_766 . . . ?
C12 C13 C14 C19 -44.2(4) . . . . ?
C6 C13 C14 C19 80.6(4) 5_766 . . . ?
C19 C14 C15 C16 -0.8(5) . . . . ?
C13 C14 C15 C16 177.8(3) . . . . ?
C14 C15 C16 C17 -0.5(6) . . . . ?
C15 C16 C17 C18 0.3(6) . . . . ?
C16 C17 C18 C19 1.2(5) . . . . ?
C17 C18 C19 C14 -2.4(5) . . . . ?
C17 C18 C19 C6 -179.4(3) . . . . ?
C15 C14 C19 C18 2.3(5) . . . . ?
C13 C14 C19 C18 -176.4(3) . . . . ?
C15 C14 C19 C6 179.5(3) . . . . ?
C13 C14 C19 C6 0.8(5) . . . . ?
C7 C6 C19 C18 -140.5(3) . . . . ?
C5 C6 C19 C18 -15.3(5) . . . . ?
C13 C6 C19 C18 99.9(4) 5_766 . . . ?
C7 C6 C19 C14 42.5(4) . . . . ?
C5 C6 C19 C14 167.7(3) . . . . ?
C13 C6 C19 C14 -77.1(4) 5_766 . . . ?
Dy1 O4 C20 C21 163.3(3) . . . . ?
Dy1 O4 C20 C25 -16.8(6) . . . . ?
O4 C20 C21 C22 -178.5(4) . . . . ?
C25 C20 C21 C22 1.6(6) . . . . ?
C20 C21 C22 C23 -0.9(7) . . . . ?
C21 C22 C23 C24 -0.2(7) . . . . ?
C22 C23 C24 C25 0.5(7) . . . . ?
C23 C24 C25 C20 0.2(7) . . . . ?
C23 C24 C25 C26 -178.8(4) . . . . ?
O4 C20 C25 C24 178.8(4) . . . . ?
C21 C20 C25 C24 -1.3(6) . . . . ?
O4 C20 C25 C26 -2.2(6) . . . . ?
C21 C20 C25 C26 177.6(4) . . . . ?
C27 N1 C26 C25 -178.3(4) . . . . ?
Dy1 N1 C26 C25 11.3(6) . . . . ?
C24 C25 C26 N1 -179.4(4) . . . . ?
C20 C25 C26 N1 1.6(7) . . . . ?
C26 N1 C27 C28 -139.5(4) . . . . ?
Dy1 N1 C27 C28 32.1(4) . . . . ?
C29 N2 C28 C27 -179.2(3) . . . . ?
Dy1 N2 C28 C27 51.8(4) . . . . ?
N1 C27 C28 N2 -54.5(4) . . . . ?
C28 N2 C29 C30 176.4(4) . . . . ?
Dy1 N2 C29 C30 -53.5(4) . . . . ?
C31 N3 C30 C29 152.3(4) . . . . ?
Dy1 N3 C30 C29 -28.6(4) . . . . ?
N2 C29 C30 N3 54.1(5) . . . . ?
C30 N3 C31 C32 173.0(4) . . . . ?
Dy1 N3 C31 C32 -5.9(6) . . . . ?
N3 C31 C32 C33 -172.5(4) . . . . ?
N3 C31 C32 C37 2.2(7) . . . . ?
C37 C32 C33 C34 -0.5(6) . . . . ?
C31 C32 C33 C34 174.5(4) . . . . ?
C32 C33 C34 C35 1.5(7) . . . . ?
C33 C34 C35 C36 -1.8(7) . . . . ?
C34 C35 C36 C37 1.0(6) . . . . ?
Dy1 O5 C37 C32 -7.2(6) . . . . ?
Dy1 O5 C37 C36 171.6(3) . . . . ?
C33 C32 C37 O5 178.5(4) . . . . ?
C31 C32 C37 O5 3.9(6) . . . . ?
C33 C32 C37 C36 -0.3(5) . . . . ?
C31 C32 C37 C36 -174.9(4) . . . . ?
C35 C36 C37 O5 -178.9(3) . . . . ?
C35 C36 C37 C32 0.0(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 Cl1 1.00 2.50 3.386(3) 147.5 6_657 yes
C29 H29A O4 0.99 2.49 3.476(5) 175.2 6_657 yes
C5 H5B Cl1 0.99 2.73 3.545(4) 139.7 6_657 yes

_refine_diff_density_max         0.419
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.096



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
_exptl_crystal_preparation       'Magnetic properties,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-Gd
_database_code_depnum_ccdc_archive 'CCDC 1920113'
loop_
_audit_author_name
_audit_author_address
'Xin-Da huang'
;Nanjing University
China
;
_audit_update_record             
;
2019-06-01 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        1-Gd
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H80 Cl2 Gd2 N6 O10 P2'
_chemical_formula_sum            'C74 H80 Cl2 Gd2 N6 O10 P2'
_chemical_formula_weight         1660.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   13.1892(12)
_cell_length_b                   20.879(2)
_cell_length_c                   25.918(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7137.3(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8733
_cell_measurement_theta_min      2.203
_cell_measurement_theta_max      27.2395

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_F_000             3352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.024
_shelx_estimated_absorpt_T_min   0.582
_shelx_estimated_absorpt_T_max   0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6017
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(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            53732
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_av_R_equivalents  0.1338
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.103
_diffrn_reflns_theta_max         27.341
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8046
_reflns_number_gt                5502
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0256P)²+23.0360P] 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         8046
_refine_ls_number_parameters     435
_refine_ls_number_restraints     340
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1004
_refine_ls_wR_factor_gt          0.0901
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_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 0.41755(2) 0.50631(2) 0.70399(2) 0.01443(8) Uani 1 1 d . . . . .
Cl1 Cl 0.51865(10) 0.46544(7) 0.78714(5) 0.0242(3) Uani 1 1 d . . . . .
P1 P 0.23462(11) 0.57851(7) 0.60992(6) 0.0187(3) Uani 1 1 d . . . . .
O1 O 0.2930(3) 0.53984(19) 0.64805(14) 0.0221(9) Uani 1 1 d . . . . .
O2 O 0.2927(3) 0.5854(2) 0.55756(15) 0.0249(10) Uani 1 1 d . . . . .
O3 O 0.2125(3) 0.64832(19) 0.62775(15) 0.0242(9) Uani 1 1 d . . . . .
O4 O 0.5188(3) 0.46507(19) 0.64367(14) 0.0219(9) Uani 1 1 d . U . . .
O5 O 0.5050(3) 0.59567(18) 0.69001(15) 0.0214(9) Uani 1 1 d . U . . .
N1 N 0.3606(4) 0.3903(2) 0.68372(18) 0.0238(11) Uani 1 1 d . U . . .
N2 N 0.2617(4) 0.4707(2) 0.75468(19) 0.0270(11) Uani 1 1 d . U . . .
H2 H 0.201593 0.482523 0.733167 0.032 Uiso 1 1 calc R U . . .
N3 N 0.3425(3) 0.5955(2) 0.76106(18) 0.0231(11) Uani 1 1 d . U . . .
C1 C 0.3849(4) 0.5505(3) 0.5441(2) 0.0294(15) Uani 1 1 d . . . . .
H1A H 0.377813 0.531856 0.509181 0.035 Uiso 1 1 calc R U . . .
H1B H 0.395226 0.514887 0.568844 0.035 Uiso 1 1 calc R U . . .
C2 C 0.4742(5) 0.5939(4) 0.5454(3) 0.048(2) Uani 1 1 d . . . . .
H2A H 0.460377 0.631863 0.524284 0.071 Uiso 1 1 calc R U . . .
H2B H 0.533659 0.571472 0.531708 0.071 Uiso 1 1 calc R U . . .
H2C H 0.487466 0.607095 0.581068 0.071 Uiso 1 1 calc R U . . .
C3 C 0.2930(5) 0.6960(3) 0.6316(3) 0.0405(18) Uani 1 1 d . . . . .
H3A H 0.359801 0.674405 0.631190 0.049 Uiso 1 1 calc R U . . .
H3B H 0.286553 0.719557 0.664599 0.049 Uiso 1 1 calc R U . . .
C4 C 0.2860(5) 0.7419(4) 0.5874(3) 0.056(2) Uani 1 1 d . . . . .
H4A H 0.299502 0.719191 0.555012 0.084 Uiso 1 1 calc R U . . .
H4B H 0.336172 0.776121 0.591904 0.084 Uiso 1 1 calc R U . . .
H4C H 0.217875 0.760594 0.586232 0.084 Uiso 1 1 calc R U . . .
C5 C 0.1090(4) 0.5464(3) 0.6015(2) 0.0173(11) Uani 1 1 d . U . . .
H5A H 0.103761 0.507963 0.623621 0.021 Uiso 1 1 calc R U . . .
H5B H 0.060821 0.578386 0.615422 0.021 Uiso 1 1 calc R U . . .
C6 C 0.0709(4) 0.5275(3) 0.5477(2) 0.0188(10) Uani 1 1 d . U . . .
C7 C 0.0631(4) 0.5848(3) 0.5111(2) 0.0189(10) Uani 1 1 d . U . . .
C8 C 0.0639(4) 0.6479(3) 0.5273(2) 0.0221(11) Uani 1 1 d . U . . .
H8 H 0.071454 0.657136 0.562963 0.027 Uiso 1 1 calc R U . . .
C9 C 0.0540(4) 0.6980(3) 0.4926(2) 0.0263(12) Uani 1 1 d . U . . .
H9 H 0.056043 0.741066 0.504308 0.032 Uiso 1 1 calc R U . . .
C10 C 0.0410(4) 0.6845(3) 0.4407(2) 0.0264(11) Uani 1 1 d . U . . .
H10 H 0.032983 0.718501 0.416698 0.032 Uiso 1 1 calc R U . . .
C11 C 0.0396(4) 0.6219(3) 0.4236(2) 0.0232(11) Uani 1 1 d . U . . .
H11 H 0.031836 0.612798 0.387904 0.028 Uiso 1 1 calc R U . . .
C12 C 0.0497(4) 0.5719(3) 0.4590(2) 0.0190(10) Uani 1 1 d . U . . .
C13 C 0.0431(4) 0.5029(3) 0.44259(19) 0.0204(10) Uani 1 1 d . U . . .
H13 H 0.057418 0.501014 0.404732 0.024 Uiso 1 1 calc R U . . .
C14 C 0.1236(4) 0.4648(3) 0.4698(2) 0.0213(10) Uani 1 1 d . U . . .
C15 C 0.1805(4) 0.4189(3) 0.4449(2) 0.0267(11) Uani 1 1 d . U . . .
H15 H 0.169865 0.411290 0.409137 0.032 Uiso 1 1 calc R U . . .
C16 C 0.2540(4) 0.3832(3) 0.4715(2) 0.0290(12) Uani 1 1 d . U . . .
H16 H 0.294588 0.352692 0.453845 0.035 Uiso 1 1 calc R U . . .
C17 C 0.2661(4) 0.3932(3) 0.5236(2) 0.0265(11) Uani 1 1 d . U . . .
H17 H 0.314132 0.368421 0.542214 0.032 Uiso 1 1 calc R U . . .
C18 C 0.2086(4) 0.4393(3) 0.5494(2) 0.0223(11) Uani 1 1 d . U . . .
H18 H 0.217676 0.445639 0.585379 0.027 Uiso 1 1 calc R U . . .
C19 C 0.1377(4) 0.4763(3) 0.5225(2) 0.0196(10) Uani 1 1 d . U . . .
C20 C 0.5512(4) 0.4116(3) 0.6235(2) 0.0185(11) Uani 1 1 d . U . . .
C21 C 0.6397(4) 0.4114(3) 0.5925(2) 0.0303(14) Uani 1 1 d . U . . .
H21 H 0.674129 0.450599 0.586229 0.036 Uiso 1 1 calc R U . . .
C22 C 0.6770(5) 0.3555(3) 0.5713(2) 0.0330(15) Uani 1 1 d . U . . .
H22 H 0.736746 0.356863 0.550841 0.040 Uiso 1 1 calc R U . . .
C23 C 0.6284(5) 0.2975(3) 0.5793(3) 0.0390(16) Uani 1 1 d . U . . .
H23 H 0.654477 0.259078 0.564877 0.047 Uiso 1 1 calc R U . . .
C24 C 0.5413(5) 0.2968(3) 0.6089(3) 0.0353(15) Uani 1 1 d . U . . .
H24 H 0.507225 0.257305 0.614504 0.042 Uiso 1 1 calc R U . . .
C25 C 0.5022(4) 0.3525(3) 0.6305(2) 0.0237(12) Uani 1 1 d . U . . .
C26 C 0.4082(5) 0.3458(3) 0.6605(2) 0.0268(13) Uani 1 1 d . U . . .
H26 H 0.380054 0.304049 0.662721 0.032 Uiso 1 1 calc R U . . .
C27 C 0.2669(4) 0.3692(3) 0.7104(3) 0.0353(15) Uani 1 1 d . U . . .
H27A H 0.268844 0.322257 0.715445 0.042 Uiso 1 1 calc R U . . .
H27B H 0.207210 0.379485 0.688721 0.042 Uiso 1 1 calc R U . . .
C28 C 0.2566(5) 0.4018(3) 0.7618(2) 0.0297(14) Uani 1 1 d . U . . .
H28A H 0.191022 0.390091 0.777817 0.036 Uiso 1 1 calc R U . . .
H28B H 0.311771 0.387684 0.785053 0.036 Uiso 1 1 calc R U . . .
C29 C 0.2523(6) 0.5077(3) 0.8034(2) 0.0433(15) Uani 1 1 d . U . . .
H29A H 0.310436 0.498218 0.826308 0.052 Uiso 1 1 calc R U . . .
H29B H 0.189121 0.495598 0.821556 0.052 Uiso 1 1 calc R U . . .
C30 C 0.2505(5) 0.5771(3) 0.7903(2) 0.0355(14) Uani 1 1 d . U . . .
H30A H 0.189497 0.586725 0.769483 0.043 Uiso 1 1 calc R U . . .
H30B H 0.246722 0.602630 0.822497 0.043 Uiso 1 1 calc R U . . .
C31 C 0.3700(4) 0.6534(3) 0.7665(2) 0.0268(13) Uani 1 1 d . U . . .
H31 H 0.333837 0.677855 0.791342 0.032 Uiso 1 1 calc R U . . .
C32 C 0.4502(4) 0.6861(3) 0.7392(2) 0.0243(12) Uani 1 1 d . U . . .
C33 C 0.4601(5) 0.7526(3) 0.7479(3) 0.0356(15) Uani 1 1 d . U . . .
H33 H 0.418452 0.772063 0.773340 0.043 Uiso 1 1 calc R U . . .
C34 C 0.5269(5) 0.7902(3) 0.7213(3) 0.0397(16) Uani 1 1 d . U . . .
H34 H 0.531397 0.834865 0.727933 0.048 Uiso 1 1 calc R U . . .
C35 C 0.5883(5) 0.7612(3) 0.6843(2) 0.0349(14) Uani 1 1 d . U . . .
H35 H 0.636129 0.786258 0.665791 0.042 Uiso 1 1 calc R U . . .
C36 C 0.5800(5) 0.6963(3) 0.6743(2) 0.0279(13) Uani 1 1 d . U . . .
H36 H 0.622149 0.678034 0.648484 0.033 Uiso 1 1 calc R U . . .
C37 C 0.5120(4) 0.6561(3) 0.7008(2) 0.0209(11) 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 O5 2.223(4) . ?
Gd1 O4 2.229(4) . ?
Gd1 O1 2.300(4) . ?
Gd1 N2 2.551(5) . ?
Gd1 N3 2.576(5) . ?
Gd1 N1 2.589(5) . ?
Gd1 Cl1 2.6741(14) . ?
P1 O1 1.491(4) . ?
P1 O3 1.557(4) . ?
P1 O2 1.565(4) . ?
P1 C5 1.800(5) . ?
O2 C1 1.461(7) . ?
O3 C3 1.458(7) . ?
O4 C20 1.305(6) . ?
O5 C37 1.296(6) . ?
N1 C26 1.273(7) . ?
N1 C27 1.483(7) . ?
N2 C28 1.451(7) . ?
N2 C29 1.485(7) . ?
N2 H2 1.0000 . ?
N3 C31 1.269(7) . ?
N3 C30 1.481(7) . ?
C1 C2 1.487(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.499(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.533(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.529(7) . ?
C6 C19 1.531(8) . ?
C6 C13 1.652(7) 5_566 ?
C7 C8 1.382(8) . ?
C7 C12 1.388(7) . ?
C8 C9 1.384(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.504(8) . ?
C13 C14 1.504(7) . ?
C13 H13 1.0000 . ?
C14 C15 1.379(8) . ?
C14 C19 1.399(7) . ?
C15 C16 1.403(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.397(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.398(7) . ?
C18 H18 0.9500 . ?
C20 C25 1.404(8) . ?
C20 C21 1.416(8) . ?
C21 C22 1.381(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.470(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.502(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.490(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.446(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.412(8) . ?
C32 C37 1.430(8) . ?
C33 C34 1.366(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.406(8) . ?
C36 H36 0.9500 . ?

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
O5 Gd1 O4 84.20(14) . . ?
O5 Gd1 O1 90.70(14) . . ?
O4 Gd1 O1 95.93(14) . . ?
O5 Gd1 N2 138.32(14) . . ?
O4 Gd1 N2 137.01(15) . . ?
O1 Gd1 N2 80.67(15) . . ?
O5 Gd1 N3 71.71(15) . . ?
O4 Gd1 N3 155.81(15) . . ?
O1 Gd1 N3 82.39(14) . . ?
N2 Gd1 N3 66.76(15) . . ?
O5 Gd1 N1 154.46(14) . . ?
O4 Gd1 N1 70.75(14) . . ?
O1 Gd1 N1 87.11(15) . . ?
N2 Gd1 N1 66.29(15) . . ?
N3 Gd1 N1 132.93(15) . . ?
O5 Gd1 Cl1 98.08(10) . . ?
O4 Gd1 Cl1 98.22(10) . . ?
O1 Gd1 Cl1 164.01(10) . . ?
N2 Gd1 Cl1 83.90(12) . . ?
N3 Gd1 Cl1 87.69(10) . . ?
N1 Gd1 Cl1 90.55(11) . . ?
O1 P1 O3 114.0(2) . . ?
O1 P1 O2 111.8(2) . . ?
O3 P1 O2 105.2(2) . . ?
O1 P1 C5 110.8(2) . . ?
O3 P1 C5 102.3(2) . . ?
O2 P1 C5 112.3(2) . . ?
P1 O1 Gd1 162.1(2) . . ?
C1 O2 P1 124.6(4) . . ?
C3 O3 P1 121.6(4) . . ?
C20 O4 Gd1 143.9(4) . . ?
C37 O5 Gd1 145.0(4) . . ?
C26 N1 C27 114.5(5) . . ?
C26 N1 Gd1 129.5(4) . . ?
C27 N1 Gd1 115.1(4) . . ?
C28 N2 C29 113.8(5) . . ?
C28 N2 Gd1 113.1(4) . . ?
C29 N2 Gd1 110.7(4) . . ?
C28 N2 H2 106.2 . . ?
C29 N2 H2 106.2 . . ?
Gd1 N2 H2 106.2 . . ?
C31 N3 C30 115.0(5) . . ?
C31 N3 Gd1 130.0(4) . . ?
C30 N3 Gd1 114.9(4) . . ?
O2 C1 C2 110.4(5) . . ?
O2 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
O2 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O3 C3 C4 109.9(5) . . ?
O3 C3 H3A 109.7 . . ?
C4 C3 H3A 109.7 . . ?
O3 C3 H3B 109.7 . . ?
C4 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 P1 120.6(4) . . ?
C6 C5 H5A 107.2 . . ?
P1 C5 H5A 107.2 . . ?
C6 C5 H5B 107.2 . . ?
P1 C5 H5B 107.2 . . ?
H5A C5 H5B 106.8 . . ?
C7 C6 C19 108.7(4) . . ?
C7 C6 C5 112.5(5) . . ?
C19 C6 C5 112.2(4) . . ?
C7 C6 C13 109.6(4) . 5_566 ?
C19 C6 C13 108.6(4) . 5_566 ?
C5 C6 C13 105.0(4) . 5_566 ?
C8 C7 C12 118.7(5) . . ?
C8 C7 C6 123.9(5) . . ?
C12 C7 C6 117.3(5) . . ?
C7 C8 C9 121.5(6) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C10 119.2(6) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 120.4(6) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 119.7(5) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C7 C12 C11 120.4(6) . . ?
C7 C12 C13 118.0(5) . . ?
C11 C12 C13 121.5(5) . . ?
C14 C13 C12 109.5(4) . . ?
C14 C13 C6 111.5(4) . 5_566 ?
C12 C13 C6 112.2(4) . 5_566 ?
C14 C13 H13 107.8 . . ?
C12 C13 H13 107.8 . . ?
C6 C13 H13 107.8 5_566 . ?
C15 C14 C19 120.4(5) . . ?
C15 C14 C13 122.2(5) . . ?
C19 C14 C13 117.5(5) . . ?
C14 C15 C16 120.9(6) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 118.9(6) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C18 120.8(6) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C19 120.4(5) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 118.7(5) . . ?
C18 C19 C6 123.9(5) . . ?
C14 C19 C6 117.3(5) . . ?
O4 C20 C25 123.3(5) . . ?
O4 C20 C21 119.9(5) . . ?
C25 C20 C21 116.8(5) . . ?
C22 C21 C20 121.4(6) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 120.9(6) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 118.5(6) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C23 C24 C25 121.5(6) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C20 120.8(6) . . ?
C24 C25 C26 116.5(6) . . ?
C20 C25 C26 122.7(5) . . ?
N1 C26 C25 126.6(6) . . ?
N1 C26 H26 116.7 . . ?
C25 C26 H26 116.7 . . ?
N1 C27 C28 110.7(5) . . ?
N1 C27 H27A 109.5 . . ?
C28 C27 H27A 109.5 . . ?
N1 C27 H27B 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
N2 C28 C27 109.4(5) . . ?
N2 C28 H28A 109.8 . . ?
C27 C28 H28A 109.8 . . ?
N2 C28 H28B 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
N2 C29 C30 108.4(5) . . ?
N2 C29 H29A 110.0 . . ?
C30 C29 H29A 110.0 . . ?
N2 C29 H29B 110.0 . . ?
C30 C29 H29B 110.0 . . ?
H29A C29 H29B 108.4 . . ?
N3 C30 C29 110.8(5) . . ?
N3 C30 H30A 109.5 . . ?
C29 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
N3 C31 C32 127.2(6) . . ?
N3 C31 H31 116.4 . . ?
C32 C31 H31 116.4 . . ?
C33 C32 C37 119.3(6) . . ?
C33 C32 C31 117.0(6) . . ?
C37 C32 C31 123.4(5) . . ?
C34 C33 C32 123.0(7) . . ?
C34 C33 H33 118.5 . . ?
C32 C33 H33 118.5 . . ?
C33 C34 C35 118.2(6) . . ?
C33 C34 H34 120.9 . . ?
C35 C34 H34 120.9 . . ?
C36 C35 C34 120.6(6) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 122.8(6) . . ?
C35 C36 H36 118.6 . . ?
C37 C36 H36 118.6 . . ?
O5 C37 C36 121.4(5) . . ?
O5 C37 C32 122.4(5) . . ?
C36 C37 C32 116.2(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
O3 P1 O1 Gd1 -56.1(8) . . . . ?
O2 P1 O1 Gd1 63.1(8) . . . . ?
C5 P1 O1 Gd1 -170.8(7) . . . . ?
O1 P1 O2 C1 9.1(5) . . . . ?
O3 P1 O2 C1 133.4(4) . . . . ?
C5 P1 O2 C1 -116.2(4) . . . . ?
O1 P1 O3 C3 70.1(5) . . . . ?
O2 P1 O3 C3 -52.8(5) . . . . ?
C5 P1 O3 C3 -170.3(5) . . . . ?
P1 O2 C1 C2 -107.1(6) . . . . ?
P1 O3 C3 C4 104.9(6) . . . . ?
O1 P1 C5 C6 -124.2(4) . . . . ?
O3 P1 C5 C6 114.0(4) . . . . ?
O2 P1 C5 C6 1.7(5) . . . . ?
P1 C5 C6 C7 -64.0(6) . . . . ?
P1 C5 C6 C19 59.0(6) . . . . ?
P1 C5 C6 C13 176.9(4) . . . 5_566 ?
C19 C6 C7 C8 -141.0(5) . . . . ?
C5 C6 C7 C8 -16.0(7) . . . . ?
C13 C6 C7 C8 100.4(6) 5_566 . . . ?
C19 C6 C7 C12 42.2(6) . . . . ?
C5 C6 C7 C12 167.1(4) . . . . ?
C13 C6 C7 C12 -76.5(6) 5_566 . . . ?
C12 C7 C8 C9 -1.5(8) . . . . ?
C6 C7 C8 C9 -178.3(5) . . . . ?
C7 C8 C9 C10 1.3(8) . . . . ?
C8 C9 C10 C11 -1.0(8) . . . . ?
C9 C10 C11 C12 1.1(8) . . . . ?
C8 C7 C12 C11 1.5(8) . . . . ?
C6 C7 C12 C11 178.5(5) . . . . ?
C8 C7 C12 C13 -176.6(4) . . . . ?
C6 C7 C12 C13 0.4(7) . . . . ?
C10 C11 C12 C7 -1.3(8) . . . . ?
C10 C11 C12 C13 176.7(5) . . . . ?
C7 C12 C13 C14 -43.9(6) . . . . ?
C11 C12 C13 C14 138.0(5) . . . . ?
C7 C12 C13 C6 80.5(6) . . . 5_566 ?
C11 C12 C13 C6 -97.6(6) . . . 5_566 ?
C12 C13 C14 C15 -137.7(6) . . . . ?
C6 C13 C14 C15 97.6(6) 5_566 . . . ?
C12 C13 C14 C19 44.0(6) . . . . ?
C6 C13 C14 C19 -80.8(6) 5_566 . . . ?
C19 C14 C15 C16 -0.5(9) . . . . ?
C13 C14 C15 C16 -178.9(5) . . . . ?
C14 C15 C16 C17 2.2(9) . . . . ?
C15 C16 C17 C18 -1.9(9) . . . . ?
C16 C17 C18 C19 -0.1(9) . . . . ?
C17 C18 C19 C14 1.8(8) . . . . ?
C17 C18 C19 C6 179.5(5) . . . . ?
C15 C14 C19 C18 -1.5(8) . . . . ?
C13 C14 C19 C18 176.9(5) . . . . ?
C15 C14 C19 C6 -179.3(5) . . . . ?
C13 C14 C19 C6 -1.0(8) . . . . ?
C7 C6 C19 C18 140.4(5) . . . . ?
C5 C6 C19 C18 15.3(7) . . . . ?
C13 C6 C19 C18 -100.4(6) 5_566 . . . ?
C7 C6 C19 C14 -41.8(6) . . . . ?
C5 C6 C19 C14 -167.0(5) . . . . ?
C13 C6 C19 C14 77.4(6) 5_566 . . . ?
Gd1 O4 C20 C25 17.1(9) . . . . ?
Gd1 O4 C20 C21 -163.2(4) . . . . ?
O4 C20 C21 C22 178.9(5) . . . . ?
C25 C20 C21 C22 -1.3(8) . . . . ?
C20 C21 C22 C23 0.4(10) . . . . ?
C21 C22 C23 C24 0.4(10) . . . . ?
C22 C23 C24 C25 -0.3(10) . . . . ?
C23 C24 C25 C20 -0.7(10) . . . . ?
C23 C24 C25 C26 179.1(6) . . . . ?
O4 C20 C25 C24 -178.7(5) . . . . ?
C21 C20 C25 C24 1.5(8) . . . . ?
O4 C20 C25 C26 1.5(9) . . . . ?
C21 C20 C25 C26 -178.3(5) . . . . ?
C27 N1 C26 C25 179.3(6) . . . . ?
Gd1 N1 C26 C25 -12.1(9) . . . . ?
C24 C25 C26 N1 179.3(6) . . . . ?
C20 C25 C26 N1 -0.9(10) . . . . ?
C26 N1 C27 C28 139.6(6) . . . . ?
Gd1 N1 C27 C28 -30.7(6) . . . . ?
C29 N2 C28 C27 -180.0(5) . . . . ?
Gd1 N2 C28 C27 -52.6(6) . . . . ?
N1 C27 C28 N2 54.7(7) . . . . ?
C28 N2 C29 C30 -175.6(5) . . . . ?
Gd1 N2 C29 C30 55.8(6) . . . . ?
C31 N3 C30 C29 -151.8(6) . . . . ?
Gd1 N3 C30 C29 30.6(6) . . . . ?
N2 C29 C30 N3 -57.2(7) . . . . ?
C30 N3 C31 C32 -173.6(6) . . . . ?
Gd1 N3 C31 C32 3.5(9) . . . . ?
N3 C31 C32 C33 173.5(6) . . . . ?
N3 C31 C32 C37 -0.2(10) . . . . ?
C37 C32 C33 C34 -0.3(9) . . . . ?
C31 C32 C33 C34 -174.3(6) . . . . ?
C32 C33 C34 C35 -0.4(10) . . . . ?
C33 C34 C35 C36 1.1(10) . . . . ?
C34 C35 C36 C37 -1.0(9) . . . . ?
Gd1 O5 C37 C36 -171.3(4) . . . . ?
Gd1 O5 C37 C32 7.2(10) . . . . ?
C35 C36 C37 O5 178.9(5) . . . . ?
C35 C36 C37 C32 0.2(8) . . . . ?
C33 C32 C37 O5 -178.2(5) . . . . ?
C31 C32 C37 O5 -4.6(9) . . . . ?
C33 C32 C37 C36 0.4(8) . . . . ?
C31 C32 C37 C36 174.0(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 Cl1 1.00 2.50 3.385(5) 148.0 6_557 yes
C30 H30A O5 0.99 2.66 3.301(7) 122.9 6_557 yes
C29 H29B O4 0.99 2.50 3.487(8) 172.6 6_557 yes
C5 H5A Cl1 0.99 2.72 3.552(5) 141.9 6_557 yes

_refine_diff_density_max         1.916
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.138



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
