# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2238412'
loop_
_audit_author_name
_audit_author_address
'Duo-zhi Wang'
;Xinjiang University
China
;
_audit_update_record             
;
2023-01-27 deposited with the CCDC.	2023-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H36 Cl2 N8 O17 Pr2'
_chemical_formula_weight         1493.69

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 '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                   32.895(4)
_cell_length_b                   5.0867(6)
_cell_length_c                   16.067(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.826(4)
_cell_angle_gamma                90
_cell_volume                     2688.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5904
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      23.25

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.977
_shelx_estimated_absorpt_T_min   0.693
_shelx_estimated_absorpt_T_max   0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18950
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.477
_diffrn_reflns_theta_max         25.052
_diffrn_reflns_theta_full        25.052
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2367
_reflns_number_gt                1972
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0550P)²+65.6269P] 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         2367
_refine_ls_number_parameters     213
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1424
_refine_ls_wR_factor_gt          0.1310
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.063
_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
O5 O 0.5000 0.691(4) 0.7500 0.039(3) Uani 0.5 2 d S TU P . .
C12 C 0.5644(3) 0.7035(18) 0.5753(5) 0.029(2) Uani 1 1 d . . . . .
C10 C 0.5904(3) 0.4184(18) 0.4749(5) 0.030(2) Uani 1 1 d . . . . .
C9 C 0.6287(3) 0.5227(19) 0.4851(5) 0.030(2) Uani 1 1 d . . . . .
C15 C 0.5307(3) 0.8006(19) 0.6314(5) 0.029(2) Uani 1 1 d . . . . .
C11 C 0.5580(3) 0.4961(17) 0.5223(5) 0.029(2) Uani 1 1 d . . . . .
H11 H 0.5329 0.4120 0.5185 0.035 Uiso 1 1 calc R U . . .
C8 C 0.6316(3) 0.208(2) 0.3893(5) 0.034(2) Uani 1 1 d . . . . .
C13 C 0.6029(3) 0.8220(19) 0.5818(5) 0.034(2) Uani 1 1 d . . . . .
H13 H 0.6060 0.9666 0.6167 0.040 Uiso 1 1 calc R U . . .
C7 C 0.6478(3) 0.0365(19) 0.3253(5) 0.030(2) Uani 1 1 d . . . . .
C1 C 0.5836(3) -0.2538(19) 0.2915(5) 0.034(2) Uani 1 1 d . . . . .
C2 C 0.6273(3) -0.169(2) 0.2832(5) 0.034(2) Uani 1 1 d . . . . .
C14 C 0.6360(3) 0.734(2) 0.5388(6) 0.037(2) Uani 1 1 d . . . . .
H14 H 0.6616 0.8096 0.5451 0.044 Uiso 1 1 calc R U . . .
C3 C 0.6480(3) -0.311(2) 0.2232(6) 0.041(2) Uani 1 1 d . . . . .
H3 H 0.6350 -0.4520 0.1973 0.049 Uiso 1 1 calc R U . . .
C6 C 0.6880(3) 0.090(2) 0.3019(7) 0.049(3) Uani 1 1 d . . . . .
H6 H 0.7020 0.2248 0.3291 0.059 Uiso 1 1 calc R U . . .
C5 C 0.7078(3) -0.048(3) 0.2399(7) 0.053(3) Uani 1 1 d . . . . .
H5 H 0.7343 -0.0053 0.2253 0.064 Uiso 1 1 calc R U . . .
C4 C 0.6874(3) -0.250(2) 0.2007(7) 0.051(3) Uani 1 1 d . . . . .
H4 H 0.7001 -0.3463 0.1591 0.062 Uiso 1 1 calc R U . . .
Cl1 Cl 0.74203(16) 0.5132(13) 0.4540(4) 0.0585(16) Uani 0.5 1 d . . P . .
N1 N 0.6539(2) 0.3919(16) 0.4311(5) 0.036(2) Uani 1 1 d . . . . .
H1 H 0.6794 0.4216 0.4249 0.043 Uiso 1 1 calc R U . . .
N2 N 0.5937(2) 0.2223(15) 0.4151(4) 0.0327(18) Uani 1 1 d . . . . .
H2 H 0.5740 0.1250 0.3974 0.039 Uiso 1 1 calc R U . . .
O1 O 0.57215(18) -0.4595(13) 0.2524(4) 0.0363(16) Uani 1 1 d . . . . .
O2 O 0.5573(2) -0.1264(14) 0.3319(4) 0.0414(17) Uani 1 1 d . . . . .
O3 O 0.50279(18) 0.6357(12) 0.6468(4) 0.0321(14) Uani 1 1 d . U . . .
O4 O 0.5326(2) 1.0292(12) 0.6576(4) 0.0371(16) Uani 1 1 d . . . . .
Pr1 Pr 0.50354(14) -0.31602(15) 0.2522(5) 0.0127(5) Uani 0.5 1 d . U P . .


_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
O5 O3 1.686(7) 2_656 ?
O5 O3 1.686(7) . ?
O5 Pr1 1.91(2) 5_656 ?
O5 Pr1 1.91(2) 6_556 ?
C12 C11 1.371(12) . ?
C12 C13 1.402(13) . ?
C12 C15 1.523(12) . ?
C10 C9 1.374(13) . ?
C10 C11 1.377(12) . ?
C10 N2 1.391(11) . ?
C9 N1 1.380(11) . ?
C9 C14 1.397(13) . ?
C15 O4 1.238(11) . ?
C15 O3 1.269(11) . ?
C11 H11 0.9300 . ?
C8 N2 1.321(11) . ?
C8 N1 1.360(12) . ?
C8 C7 1.457(13) . ?
C13 C14 1.374(13) . ?
C13 H13 0.9300 . ?
C7 C6 1.408(13) . ?
C7 C2 1.410(13) . ?
C1 O2 1.268(11) . ?
C1 O1 1.274(11) . ?
C1 C2 1.510(13) . ?
C1 Pr1 2.717(11) . ?
C1 Pr1 2.958(11) 2_655 ?
C2 C3 1.392(13) . ?
C14 H14 0.9300 . ?
C3 C4 1.385(14) . ?
C3 H3 0.9300 . ?
C6 C5 1.389(14) . ?
C6 H6 0.9300 . ?
C5 C4 1.377(16) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
N1 H1 0.8600 . ?
N2 H2 0.8600 . ?
O1 Pr1 2.372(8) . ?
O1 Pr1 2.595(8) 2_655 ?
O2 Pr1 2.372(8) . ?
O2 Pr1 2.584(8) 2_655 ?
O3 Pr1 2.309(8) 5_656 ?
O3 Pr1 2.348(8) 6_556 ?
O4 Pr1 2.385(8) 5_666 ?
O4 Pr1 2.322(8) 6_566 ?
Pr1 Pr1 0.243(10) 2_655 ?
Pr1 O5 1.91(2) 5_656 ?
Pr1 O3 2.309(8) 5_656 ?
Pr1 O4 2.385(8) 5_666 ?
Pr1 O4 2.322(8) 6_565 ?
Pr1 O3 2.348(8) 6 ?
Pr1 O1 2.594(8) 2_655 ?
Pr1 O2 2.584(8) 2_655 ?
Pr1 C1 2.958(11) 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
O3 O5 O3 160.7(14) 2_656 . ?
O3 O5 Pr1 81.2(7) 2_656 5_656 ?
O3 O5 Pr1 79.5(7) . 5_656 ?
O3 O5 Pr1 79.5(7) 2_656 6_556 ?
O3 O5 Pr1 81.2(7) . 6_556 ?
Pr1 O5 Pr1 7.3(3) 5_656 6_556 ?
C11 C12 C13 120.6(8) . . ?
C11 C12 C15 120.6(8) . . ?
C13 C12 C15 118.8(8) . . ?
C9 C10 C11 122.7(9) . . ?
C9 C10 N2 106.2(8) . . ?
C11 C10 N2 131.0(9) . . ?
C10 C9 N1 107.3(8) . . ?
C10 C9 C14 121.4(8) . . ?
N1 C9 C14 131.2(8) . . ?
O4 C15 O3 126.0(8) . . ?
O4 C15 C12 118.1(9) . . ?
O3 C15 C12 115.9(8) . . ?
C12 C11 C10 116.7(9) . . ?
C12 C11 H11 121.6 . . ?
C10 C11 H11 121.6 . . ?
N2 C8 N1 108.2(8) . . ?
N2 C8 C7 127.7(9) . . ?
N1 C8 C7 124.0(8) . . ?
C14 C13 C12 122.9(9) . . ?
C14 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
C6 C7 C2 117.4(8) . . ?
C6 C7 C8 115.3(8) . . ?
C2 C7 C8 127.2(8) . . ?
O2 C1 O1 118.2(9) . . ?
O2 C1 C2 123.9(8) . . ?
O1 C1 C2 117.8(8) . . ?
O2 C1 Pr1 60.8(5) . . ?
O1 C1 Pr1 60.8(5) . . ?
C2 C1 Pr1 159.1(6) . . ?
O2 C1 Pr1 60.6(5) . 2_655 ?
O1 C1 Pr1 61.1(5) . 2_655 ?
C2 C1 Pr1 158.5(6) . 2_655 ?
Pr1 C1 Pr1 0.61(15) . 2_655 ?
C3 C2 C7 118.8(9) . . ?
C3 C2 C1 112.9(8) . . ?
C7 C2 C1 128.2(8) . . ?
C13 C14 C9 115.4(9) . . ?
C13 C14 H14 122.3 . . ?
C9 C14 H14 122.3 . . ?
C4 C3 C2 122.3(10) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C5 C6 C7 123.0(10) . . ?
C5 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
C4 C5 C6 118.5(10) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C5 C4 C3 120.0(10) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C8 N1 C9 108.5(7) . . ?
C8 N1 H1 125.8 . . ?
C9 N1 H1 125.8 . . ?
C8 N2 C10 109.8(8) . . ?
C8 N2 H2 125.1 . . ?
C10 N2 H2 125.1 . . ?
C1 O1 Pr1 91.3(6) . . ?
C1 O1 Pr1 93.4(6) . 2_655 ?
Pr1 O1 Pr1 2.2(2) . 2_655 ?
C1 O2 Pr1 91.4(5) . . ?
C1 O2 Pr1 94.1(5) . 2_655 ?
Pr1 O2 Pr1 2.72(19) . 2_655 ?
C15 O3 O5 97.5(7) . . ?
C15 O3 Pr1 132.5(6) . 5_656 ?
O5 O3 Pr1 54.6(7) . 5_656 ?
C15 O3 Pr1 126.7(5) . 6_556 ?
O5 O3 Pr1 53.6(7) . 6_556 ?
Pr1 O3 Pr1 5.9(2) 5_656 6_556 ?
C15 O4 Pr1 139.3(6) . 5_666 ?
C15 O4 Pr1 142.5(6) . 6_566 ?
Pr1 O4 Pr1 5.7(3) 5_666 6_566 ?
Pr1 Pr1 O5 86.37(16) 2_655 5_656 ?
Pr1 Pr1 O3 96(2) 2_655 5_656 ?
O5 Pr1 O3 45.89(18) 5_656 5_656 ?
Pr1 Pr1 O4 72(3) 2_655 5_666 ?
O5 Pr1 O4 126.2(3) 5_656 5_666 ?
O3 Pr1 O4 87.3(3) 5_656 5_666 ?
Pr1 Pr1 O2 150(2) 2_655 . ?
O5 Pr1 O2 117.4(3) 5_656 . ?
O3 Pr1 O2 88.9(3) 5_656 . ?
O4 Pr1 O2 78.3(3) 5_666 . ?
Pr1 Pr1 O4 102(3) 2_655 6_565 ?
O5 Pr1 O4 129.8(4) 5_656 6_565 ?
O3 Pr1 O4 160.8(3) 5_656 6_565 ?
O4 Pr1 O4 103.1(3) 5_666 6_565 ?
O2 Pr1 O4 77.7(3) . 6_565 ?
Pr1 Pr1 O1 156(2) 2_655 . ?
O5 Pr1 O1 75.6(2) 5_656 . ?
O3 Pr1 O1 83.0(3) 5_656 . ?
O4 Pr1 O1 132.0(3) 5_666 . ?
O2 Pr1 O1 54.8(2) . . ?
O4 Pr1 O1 78.1(3) 6_565 . ?
Pr1 Pr1 O3 78(2) 2_655 6 ?
O5 Pr1 O3 45.19(18) 5_656 6 ?
O3 Pr1 O3 91.1(3) 5_656 6 ?
O4 Pr1 O3 149.5(3) 5_666 6 ?
O2 Pr1 O3 132.2(3) . 6 ?
O4 Pr1 O3 87.9(3) 6_565 6 ?
O1 Pr1 O3 77.8(3) . 6 ?
Pr1 Pr1 O1 22(2) 2_655 2_655 ?
O5 Pr1 O1 70.16(19) 5_656 2_655 ?
O3 Pr1 O1 74.1(2) 5_656 2_655 ?
O4 Pr1 O1 72.7(3) 5_666 2_655 ?
O2 Pr1 O1 146.8(4) . 2_655 ?
O4 Pr1 O1 124.2(3) 6_565 2_655 ?
O1 Pr1 O1 145.7(3) . 2_655 ?
O3 Pr1 O1 77.5(2) 6 2_655 ?
Pr1 Pr1 O2 28(2) 2_655 2_655 ?
O5 Pr1 O2 108.4(3) 5_656 2_655 ?
O3 Pr1 O2 123.6(3) 5_656 2_655 ?
O4 Pr1 O2 72.6(2) 5_666 2_655 ?
O2 Pr1 O2 134.1(3) . 2_655 ?
O4 Pr1 O2 75.3(3) 6_565 2_655 ?
O1 Pr1 O2 147.7(4) . 2_655 ?
O3 Pr1 O2 83.2(3) 6 2_655 ?
O1 Pr1 O2 49.8(2) 2_655 2_655 ?
Pr1 Pr1 C1 172.5(18) 2_655 . ?
O5 Pr1 C1 100.3(3) 5_656 . ?
O3 Pr1 C1 90.9(3) 5_656 . ?
O4 Pr1 C1 106.1(3) 5_666 . ?
O2 Pr1 C1 27.8(2) . . ?
O4 Pr1 C1 70.9(3) 6_565 . ?
O1 Pr1 C1 28.0(2) . . ?
O3 Pr1 C1 104.4(3) 6 . ?
O1 Pr1 C1 164.9(3) 2_655 . ?
O2 Pr1 C1 144.9(3) 2_655 . ?
Pr1 Pr1 C1 6.9(16) 2_655 2_655 ?
O5 Pr1 C1 92.5(2) 5_656 2_655 ?
O3 Pr1 C1 98.4(3) 5_656 2_655 ?
O4 Pr1 C1 65.8(3) 5_666 2_655 ?
O2 Pr1 C1 142.8(3) . 2_655 ?
O4 Pr1 C1 100.6(3) 6_565 2_655 ?
O1 Pr1 C1 162.2(3) . 2_655 ?
O3 Pr1 C1 84.4(3) 6 2_655 ?
O1 Pr1 C1 25.5(2) 2_655 2_655 ?
O2 Pr1 C1 25.3(2) 2_655 2_655 ?
C1 Pr1 C1 167.2(4) . 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
C11 C10 C9 N1 177.0(8) . . . . ?
N2 C10 C9 N1 0.8(10) . . . . ?
C11 C10 C9 C14 -6.5(14) . . . . ?
N2 C10 C9 C14 177.3(8) . . . . ?
C11 C12 C15 O4 -157.5(8) . . . . ?
C13 C12 C15 O4 25.5(12) . . . . ?
C11 C12 C15 O3 22.5(12) . . . . ?
C13 C12 C15 O3 -154.5(8) . . . . ?
C13 C12 C11 C10 -1.9(13) . . . . ?
C15 C12 C11 C10 -178.9(8) . . . . ?
C9 C10 C11 C12 6.3(14) . . . . ?
N2 C10 C11 C12 -178.5(9) . . . . ?
C11 C12 C13 C14 -2.5(14) . . . . ?
C15 C12 C13 C14 174.5(8) . . . . ?
N2 C8 C7 C6 170.9(10) . . . . ?
N1 C8 C7 C6 -6.5(14) . . . . ?
N2 C8 C7 C2 -7.0(16) . . . . ?
N1 C8 C7 C2 175.6(9) . . . . ?
C6 C7 C2 C3 1.8(14) . . . . ?
C8 C7 C2 C3 179.7(9) . . . . ?
C6 C7 C2 C1 -175.2(10) . . . . ?
C8 C7 C2 C1 2.7(16) . . . . ?
O2 C1 C2 C3 -168.1(9) . . . . ?
O1 C1 C2 C3 8.5(12) . . . . ?
Pr1 C1 C2 C3 -72(2) . . . . ?
Pr1 C1 C2 C3 -73(2) 2_655 . . . ?
O2 C1 C2 C7 9.0(15) . . . . ?
O1 C1 C2 C7 -174.3(9) . . . . ?
Pr1 C1 C2 C7 105.3(18) . . . . ?
Pr1 C1 C2 C7 104.4(17) 2_655 . . . ?
C12 C13 C14 C9 2.5(14) . . . . ?
C10 C9 C14 C13 1.9(14) . . . . ?
N1 C9 C14 C13 177.5(9) . . . . ?
C7 C2 C3 C4 -3.0(15) . . . . ?
C1 C2 C3 C4 174.5(10) . . . . ?
C2 C7 C6 C5 0.2(16) . . . . ?
C8 C7 C6 C5 -177.9(10) . . . . ?
C7 C6 C5 C4 -1.2(18) . . . . ?
C6 C5 C4 C3 0.1(18) . . . . ?
C2 C3 C4 C5 2.0(17) . . . . ?
N2 C8 N1 C9 0.5(11) . . . . ?
C7 C8 N1 C9 178.3(8) . . . . ?
C10 C9 N1 C8 -0.8(10) . . . . ?
C14 C9 N1 C8 -176.9(10) . . . . ?
N1 C8 N2 C10 0.0(11) . . . . ?
C7 C8 N2 C10 -177.7(9) . . . . ?
C9 C10 N2 C8 -0.5(10) . . . . ?
C11 C10 N2 C8 -176.2(10) . . . . ?
O2 C1 O1 Pr1 20.7(9) . . . . ?
C2 C1 O1 Pr1 -156.2(7) . . . . ?
Pr1 C1 O1 Pr1 -0.6(3) 2_655 . . . ?
O2 C1 O1 Pr1 21.3(9) . . . 2_655 ?
C2 C1 O1 Pr1 -155.6(7) . . . 2_655 ?
Pr1 C1 O1 Pr1 0.6(3) . . . 2_655 ?
O1 C1 O2 Pr1 -20.7(8) . . . . ?
C2 C1 O2 Pr1 156.0(8) . . . . ?
Pr1 C1 O2 Pr1 0.7(2) 2_655 . . . ?
O1 C1 O2 Pr1 -21.4(9) . . . 2_655 ?
C2 C1 O2 Pr1 155.3(8) . . . 2_655 ?
Pr1 C1 O2 Pr1 -0.7(2) . . . 2_655 ?
O4 C15 O3 O5 -45.1(11) . . . . ?
C12 C15 O3 O5 134.9(8) . . . . ?
O4 C15 O3 Pr1 -92.9(11) . . . 5_656 ?
C12 C15 O3 Pr1 87.1(9) . . . 5_656 ?
O4 C15 O3 Pr1 -94.7(10) . . . 6_556 ?
C12 C15 O3 Pr1 85.3(8) . . . 6_556 ?
O3 O5 O3 C15 -134.3(5) 2_656 . . . ?
Pr1 O5 O3 C15 -137.9(5) 5_656 . . . ?
Pr1 O5 O3 C15 -130.7(5) 6_556 . . . ?
O3 O5 O3 Pr1 3.60(15) 2_656 . . 5_656 ?
Pr1 O5 O3 Pr1 7.2(3) 6_556 . . 5_656 ?
O3 O5 O3 Pr1 -3.58(15) 2_656 . . 6_556 ?
Pr1 O5 O3 Pr1 -7.2(3) 5_656 . . 6_556 ?
O3 C15 O4 Pr1 3.4(15) . . . 5_666 ?
C12 C15 O4 Pr1 -176.6(6) . . . 5_666 ?
O3 C15 O4 Pr1 10.9(16) . . . 6_566 ?
C12 C15 O4 Pr1 -169.1(7) . . . 6_566 ?

_refine_diff_density_max         1.331
_refine_diff_density_min         -1.669
_refine_diff_density_rms         0.192

####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2238413'
loop_
_audit_author_name
_audit_author_address
'Duo-zhi Wang'
;Xinjiang University
China
;
_audit_update_record             
;
2023-01-27 deposited with the CCDC.	2023-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H18 Cl N4 Nd O8'
_chemical_formula_weight         742.17

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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                   33.038
_cell_length_b                   5.150
_cell_length_c                   16.005
_cell_angle_alpha                90
_cell_angle_beta                 91.17
_cell_angle_gamma                90
_cell_volume                     2722.7
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1558
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      20.88

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_F_000             1468
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.067
_shelx_estimated_absorpt_T_min   0.683
_shelx_estimated_absorpt_T_max   0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4264
_diffrn_reflns_av_unetI/netI     0.1477
_diffrn_reflns_av_R_equivalents  0.1120
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.466
_diffrn_reflns_theta_max         25.200
_diffrn_reflns_theta_full        25.200
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             2389
_reflns_number_gt                1738
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0985P)²+30.9969P] 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         2389
_refine_ls_number_parameters     204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0848
_refine_ls_wR_factor_ref         0.2095
_refine_ls_wR_factor_gt          0.1904
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_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
C1 C 0.4154(4) 1.254(3) 0.7081(8) 0.035(3) Uani 1 1 d . . . . .
C2 C 0.3723(3) 1.168(2) 0.7164(7) 0.031(3) Uani 1 1 d . . . . .
C3 C 0.3517(4) 1.300(3) 0.7765(8) 0.044(3) Uani 1 1 d . . . . .
H3 H 0.3648 1.4372 0.8037 0.053 Uiso 1 1 calc R U . . .
C4 C 0.3119(4) 1.241(3) 0.7994(9) 0.049(4) Uani 1 1 d . . . . .
H4 H 0.2993 1.3350 0.8410 0.059 Uiso 1 1 calc R U . . .
C5 C 0.2922(4) 1.044(3) 0.7599(9) 0.055(4) Uani 1 1 d . . . . .
H5 H 0.2657 1.0030 0.7735 0.066 Uiso 1 1 calc R U . . .
C6 C 0.3121(4) 0.905(3) 0.6984(9) 0.056(4) Uani 1 1 d . . . . .
H6 H 0.2984 0.7692 0.6718 0.067 Uiso 1 1 calc R U . . .
C7 C 0.3514(3) 0.958(2) 0.6751(7) 0.032(3) Uani 1 1 d . . . . .
C8 C 0.3678(3) 0.787(3) 0.6102(7) 0.036(3) Uani 1 1 d . . . . .
C9 C 0.4092(3) 0.586(3) 0.5243(7) 0.031(3) Uani 1 1 d . . . . .
C10 C 0.3704(3) 0.479(2) 0.5146(7) 0.032(3) Uani 1 1 d . . . . .
C11 C 0.3640(4) 0.270(3) 0.4617(8) 0.037(3) Uani 1 1 d . . . . .
H11 H 0.3387 0.1931 0.4556 0.045 Uiso 1 1 calc R U . . .
C12 C 0.3969(3) 0.180(2) 0.4182(8) 0.034(3) Uani 1 1 d . . . . .
H12 H 0.3935 0.0376 0.3831 0.041 Uiso 1 1 calc R U . . .
C13 C 0.4348(3) 0.295(2) 0.4252(7) 0.029(3) Uani 1 1 d . . . . .
C14 C 0.4414(3) 0.499(2) 0.4779(7) 0.031(3) Uani 1 1 d . . . . .
H14 H 0.4667 0.5771 0.4825 0.037 Uiso 1 1 calc R U . . .
C15 C 0.4684(3) 0.193(3) 0.3702(7) 0.029(3) Uani 1 1 d . . . . .
Cl1 Cl 0.25769(19) 0.4875(15) 0.5453(5) 0.055(2) Uani 0.5 1 d . . P . .
N1 N 0.4058(3) 0.775(2) 0.5841(6) 0.035(2) Uani 1 1 d . . . . .
H1 H 0.4253 0.8721 0.6021 0.042 Uiso 1 1 calc R U . . .
N2 N 0.3457(3) 0.610(2) 0.5687(6) 0.037(3) Uani 1 1 d . . . . .
H2 H 0.3203 0.5831 0.5746 0.044 Uiso 1 1 calc R U . . .
Nd1 Nd 0.5000 0.68207(18) 0.2500 0.0271(4) Uani 1 2 d S T P . .
O1 O 0.4266(2) 1.4577(19) 0.7458(5) 0.040(2) Uani 1 1 d . . . . .
O2 O 0.4416(2) 1.1241(17) 0.6671(5) 0.041(2) Uani 1 1 d . . . . .
O3 O 0.4664(2) -0.0309(18) 0.3442(5) 0.042(2) Uani 1 1 d . . . . .
O4 O 0.4965(2) 0.3534(16) 0.3546(5) 0.034(2) 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
C1 O1 1.260(15) . ?
C1 O2 1.284(14) . ?
C1 C2 1.501(17) . ?
C1 Nd1 2.878(12) 5_676 ?
C2 C3 1.371(17) . ?
C2 C7 1.438(17) . ?
C3 C4 1.406(18) . ?
C3 H3 0.9300 . ?
C4 C5 1.35(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(19) . ?
C5 H5 0.9300 . ?
C6 C7 1.385(17) . ?
C6 H6 0.9300 . ?
C7 C8 1.474(17) . ?
C8 N2 1.334(16) . ?
C8 N1 1.332(14) . ?
C9 N1 1.372(16) . ?
C9 C14 1.384(15) . ?
C9 C10 1.402(16) . ?
C10 N2 1.379(14) . ?
C10 C11 1.383(17) . ?
C11 C12 1.381(16) . ?
C11 H11 0.9300 . ?
C12 C13 1.391(16) . ?
C12 H12 0.9300 . ?
C13 C14 1.359(16) . ?
C13 C15 1.523(16) . ?
C14 H14 0.9300 . ?
C15 O3 1.228(14) . ?
C15 O4 1.271(14) . ?
N1 H1 0.8600 . ?
N2 H2 0.8600 . ?
Nd1 O4 2.385(8) . ?
Nd1 O4 2.385(8) 2_655 ?
Nd1 O3 2.400(8) 1_565 ?
Nd1 O3 2.400(8) 2_665 ?
Nd1 O2 2.526(8) 5_676 ?
Nd1 O2 2.526(8) 6_575 ?
Nd1 O1 2.530(7) 6_575 ?
Nd1 O1 2.530(7) 5_676 ?
Nd1 C1 2.878(12) 5_676 ?
Nd1 C1 2.878(12) 6_575 ?
O1 Nd1 2.530(7) 5_676 ?
O2 Nd1 2.526(8) 5_676 ?
O3 Nd1 2.400(8) 1_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 119.1(11) . . ?
O1 C1 C2 118.1(10) . . ?
O2 C1 C2 122.7(12) . . ?
O1 C1 Nd1 61.4(6) . 5_676 ?
O2 C1 Nd1 61.3(6) . 5_676 ?
C2 C1 Nd1 158.7(8) . 5_676 ?
C3 C2 C7 117.1(10) . . ?
C3 C2 C1 113.7(11) . . ?
C7 C2 C1 129.0(10) . . ?
C2 C3 C4 123.7(13) . . ?
C2 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
C5 C4 C3 119.0(13) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 119.1(12) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C7 123.1(14) . . ?
C5 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
C6 C7 C2 118.0(11) . . ?
C6 C7 C8 115.5(11) . . ?
C2 C7 C8 126.5(10) . . ?
N2 C8 N1 108.9(11) . . ?
N2 C8 C7 123.6(10) . . ?
N1 C8 C7 127.5(11) . . ?
N1 C9 C14 132.9(11) . . ?
N1 C9 C10 105.6(9) . . ?
C14 C9 C10 121.5(11) . . ?
N2 C10 C11 133.0(10) . . ?
N2 C10 C9 106.8(10) . . ?
C11 C10 C9 120.2(11) . . ?
C10 C11 C12 117.2(11) . . ?
C10 C11 H11 121.4 . . ?
C12 C11 H11 121.4 . . ?
C13 C12 C11 122.2(12) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C14 C13 C12 120.7(11) . . ?
C14 C13 C15 121.1(10) . . ?
C12 C13 C15 118.1(11) . . ?
C13 C14 C9 118.0(11) . . ?
C13 C14 H14 121.0 . . ?
C9 C14 H14 121.0 . . ?
O3 C15 O4 125.3(11) . . ?
O3 C15 C13 119.2(10) . . ?
O4 C15 C13 115.6(11) . . ?
C8 N1 C9 110.0(10) . . ?
C8 N1 H1 125.0 . . ?
C9 N1 H1 125.0 . . ?
C8 N2 C10 108.8(9) . . ?
C8 N2 H2 125.6 . . ?
C10 N2 H2 125.6 . . ?
O4 Nd1 O4 89.6(4) . 2_655 ?
O4 Nd1 O3 88.1(3) . 1_565 ?
O4 Nd1 O3 155.2(3) 2_655 1_565 ?
O4 Nd1 O3 155.2(3) . 2_665 ?
O4 Nd1 O3 88.1(3) 2_655 2_665 ?
O3 Nd1 O3 104.0(4) 1_565 2_665 ?
O4 Nd1 O2 87.7(3) . 5_676 ?
O4 Nd1 O2 127.0(3) 2_655 5_676 ?
O3 Nd1 O2 77.6(3) 1_565 5_676 ?
O3 Nd1 O2 74.2(3) 2_665 5_676 ?
O4 Nd1 O2 127.0(3) . 6_575 ?
O4 Nd1 O2 87.7(3) 2_655 6_575 ?
O3 Nd1 O2 74.2(3) 1_565 6_575 ?
O3 Nd1 O2 77.6(3) 2_665 6_575 ?
O2 Nd1 O2 133.4(4) 5_676 6_575 ?
O4 Nd1 O1 75.9(3) . 6_575 ?
O4 Nd1 O1 80.8(3) 2_655 6_575 ?
O3 Nd1 O1 74.7(3) 1_565 6_575 ?
O3 Nd1 O1 127.9(3) 2_665 6_575 ?
O2 Nd1 O1 148.1(3) 5_676 6_575 ?
O2 Nd1 O1 51.4(3) 6_575 6_575 ?
O4 Nd1 O1 80.8(3) . 5_676 ?
O4 Nd1 O1 75.9(3) 2_655 5_676 ?
O3 Nd1 O1 127.9(3) 1_565 5_676 ?
O3 Nd1 O1 74.7(3) 2_665 5_676 ?
O2 Nd1 O1 51.4(3) 5_676 5_676 ?
O2 Nd1 O1 148.1(3) 6_575 5_676 ?
O1 Nd1 O1 146.9(4) 6_575 5_676 ?
O4 Nd1 C1 88.8(3) . 5_676 ?
O4 Nd1 C1 100.5(3) 2_655 5_676 ?
O3 Nd1 C1 104.0(3) 1_565 5_676 ?
O3 Nd1 C1 67.5(3) 2_665 5_676 ?
O2 Nd1 C1 26.5(3) 5_676 5_676 ?
O2 Nd1 C1 143.6(3) 6_575 5_676 ?
O1 Nd1 C1 164.6(3) 6_575 5_676 ?
O1 Nd1 C1 25.9(3) 5_676 5_676 ?
O4 Nd1 C1 100.6(3) . 6_575 ?
O4 Nd1 C1 88.8(3) 2_655 6_575 ?
O3 Nd1 C1 67.5(3) 1_565 6_575 ?
O3 Nd1 C1 104.0(3) 2_665 6_575 ?
O2 Nd1 C1 143.6(3) 5_676 6_575 ?
O2 Nd1 C1 26.5(3) 6_575 6_575 ?
O1 Nd1 C1 25.9(3) 6_575 6_575 ?
O1 Nd1 C1 164.6(3) 5_676 6_575 ?
C1 Nd1 C1 166.9(5) 5_676 6_575 ?
C1 O1 Nd1 92.7(7) . 5_676 ?
C1 O2 Nd1 92.3(7) . 5_676 ?
C15 O3 Nd1 140.3(8) . 1_545 ?
C15 O4 Nd1 130.1(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 C1 C2 C3 -10.6(17) . . . . ?
O2 C1 C2 C3 166.7(12) . . . . ?
Nd1 C1 C2 C3 72(3) 5_676 . . . ?
O1 C1 C2 C7 174.6(12) . . . . ?
O2 C1 C2 C7 -8(2) . . . . ?
Nd1 C1 C2 C7 -102(2) 5_676 . . . ?
C7 C2 C3 C4 0(2) . . . . ?
C1 C2 C3 C4 -175.3(13) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
C4 C5 C6 C7 0(2) . . . . ?
C5 C6 C7 C2 0(2) . . . . ?
C5 C6 C7 C8 178.9(14) . . . . ?
C3 C2 C7 C6 0.4(18) . . . . ?
C1 C2 C7 C6 175.0(13) . . . . ?
C3 C2 C7 C8 -178.7(12) . . . . ?
C1 C2 C7 C8 -4(2) . . . . ?
C6 C7 C8 N2 7.5(19) . . . . ?
C2 C7 C8 N2 -173.5(12) . . . . ?
C6 C7 C8 N1 -171.2(13) . . . . ?
C2 C7 C8 N1 8(2) . . . . ?
N1 C9 C10 N2 0.3(13) . . . . ?
C14 C9 C10 N2 -179.2(11) . . . . ?
N1 C9 C10 C11 -176.1(11) . . . . ?
C14 C9 C10 C11 4.3(18) . . . . ?
N2 C10 C11 C12 -177.2(12) . . . . ?
C9 C10 C11 C12 -1.9(18) . . . . ?
C10 C11 C12 C13 -1.2(18) . . . . ?
C11 C12 C13 C14 2.1(18) . . . . ?
C11 C12 C13 C15 -175.9(11) . . . . ?
C12 C13 C14 C9 0.3(17) . . . . ?
C15 C13 C14 C9 178.2(10) . . . . ?
N1 C9 C14 C13 177.2(12) . . . . ?
C10 C9 C14 C13 -3.5(18) . . . . ?
C14 C13 C15 O3 157.2(11) . . . . ?
C12 C13 C15 O3 -24.9(16) . . . . ?
C14 C13 C15 O4 -23.2(16) . . . . ?
C12 C13 C15 O4 154.8(11) . . . . ?
N2 C8 N1 C9 -0.5(15) . . . . ?
C7 C8 N1 C9 178.4(12) . . . . ?
C14 C9 N1 C8 179.5(13) . . . . ?
C10 C9 N1 C8 0.1(14) . . . . ?
N1 C8 N2 C10 0.6(14) . . . . ?
C7 C8 N2 C10 -178.2(11) . . . . ?
C11 C10 N2 C8 175.2(13) . . . . ?
C9 C10 N2 C8 -0.6(14) . . . . ?
O2 C1 O1 Nd1 -21.6(12) . . . 5_676 ?
C2 C1 O1 Nd1 155.8(10) . . . 5_676 ?
O1 C1 O2 Nd1 21.6(12) . . . 5_676 ?
C2 C1 O2 Nd1 -155.6(10) . . . 5_676 ?
O4 C15 O3 Nd1 -7(2) . . . 1_545 ?
C13 C15 O3 Nd1 172.4(8) . . . 1_545 ?
O3 C15 O4 Nd1 95.6(13) . . . . ?
C13 C15 O4 Nd1 -84.1(12) . . . . ?

_refine_diff_density_max         4.759
_refine_diff_density_min         -1.769
_refine_diff_density_rms         0.251

####################################################################### 
# 
# 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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2238414'
loop_
_audit_author_name
_audit_author_address
'Duo-zhi Wang'
;Xinjiang University
China
;
_audit_update_record             
;
2023-01-27 deposited with the CCDC.	2023-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H18 Cl Eu N4 O9'
_chemical_formula_weight         765.89

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'
Eu Eu -0.1578 3.6682 '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'

_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                   33.009(4)
_cell_length_b                   5.1593(7)
_cell_length_c                   15.9530(19)
_cell_angle_alpha                90
_cell_angle_beta                 91.315(3)
_cell_angle_gamma                90
_cell_volume                     2716.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4398
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      24.39

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.475
_shelx_estimated_absorpt_T_min   0.637
_shelx_estimated_absorpt_T_max   0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18236
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.469
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2386
_reflns_number_gt                1963
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0731P)²+77.6986P] 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         2386
_refine_ls_number_parameters     209
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.1743
_refine_ls_wR_factor_gt          0.1608
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_restrained_S_all      1.164
_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
O5 O 0.5000 0.3161(19) 0.2500 0.0242(12) Uani 1 2 d S TU P A 1
C1 C 0.4684(3) 0.195(2) 0.3709(6) 0.020(2) Uani 1 1 d . . . . .
C2 C 0.4339(3) 0.2933(19) 0.4251(6) 0.017(2) Uani 1 1 d . . . . .
C3 C 0.3962(3) 0.178(2) 0.4173(6) 0.021(2) Uani 1 1 d . . . . .
H3 H 0.3930 0.0367 0.3815 0.026 Uiso 1 1 calc R U . . .
C4 C 0.3629(3) 0.267(2) 0.4613(6) 0.025(2) Uani 1 1 d . . . . .
H4 H 0.3375 0.1902 0.4560 0.030 Uiso 1 1 calc R U . . .
C5 C 0.3704(3) 0.4804(18) 0.5141(6) 0.017(2) Uani 1 1 d . . . . .
C6 C 0.4092(3) 0.5849(19) 0.5243(6) 0.018(2) Uani 1 1 d . . . . .
C7 C 0.4411(3) 0.5020(19) 0.4781(5) 0.016(2) Uani 1 1 d . . . . .
H7 H 0.4664 0.5816 0.4820 0.019 Uiso 1 1 calc R U . . .
C8 C 0.3671(3) 0.7895(19) 0.6100(6) 0.018(2) Uani 1 1 d . . . . .
C9 C 0.3516(3) 0.963(2) 0.6750(6) 0.023(2) Uani 1 1 d . . . . .
C10 C 0.3113(3) 0.909(3) 0.6979(7) 0.038(3) Uani 1 1 d . . . . .
H10 H 0.2973 0.7786 0.6692 0.045 Uiso 1 1 calc R U . . .
C11 C 0.2919(3) 1.039(3) 0.7602(7) 0.039(3) Uani 1 1 d . . . . .
H11 H 0.2660 0.9912 0.7760 0.046 Uiso 1 1 calc R U . . .
C12 C 0.3118(3) 1.244(2) 0.7989(8) 0.037(3) Uani 1 1 d . . . . .
H12 H 0.2990 1.3414 0.8396 0.045 Uiso 1 1 calc R U . . .
C13 C 0.3513(3) 1.303(2) 0.7762(6) 0.028(2) Uani 1 1 d . . . . .
H13 H 0.3645 1.4400 0.8032 0.033 Uiso 1 1 calc R U . . .
C14 C 0.3719(3) 1.169(2) 0.7161(6) 0.020(2) Uani 1 1 d . . . . .
C15 C 0.4155(3) 1.255(2) 0.7079(6) 0.024(2) Uani 1 1 d . . . . .
Eu1 Eu 0.5000 0.68191(15) 0.2500 0.0218(3) Uani 1 2 d S TU P . .
N1 N 0.4057(2) 0.7763(16) 0.5839(5) 0.0212(19) Uani 1 1 d . . . . .
H1 H 0.4253 0.8732 0.6020 0.025 Uiso 1 1 calc R U . . .
N2 N 0.3457(2) 0.6085(17) 0.5682(5) 0.0211(19) Uani 1 1 d . . . . .
H2 H 0.3204 0.5773 0.5744 0.025 Uiso 1 1 calc R U . . .
O1 O 0.4666(2) -0.0290(13) 0.3461(4) 0.0258(17) Uani 1 1 d . . . . .
O2 O 0.4962(2) 0.3551(13) 0.3551(4) 0.0200(15) Uani 1 1 d . . . . .
O3 O 0.4414(2) 1.1245(15) 0.6666(4) 0.0279(18) Uani 1 1 d . . . . .
O4 O 0.4263(2) 1.4606(14) 0.7446(4) 0.0248(16) Uani 1 1 d . . . . .
Cl1 Cl 0.25770(17) 0.4888(13) 0.5441(4) 0.0451(16) Uani 0.5 1 d . . P . .


_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
O5 O2 1.696(6) 2_655 ?
O5 Eu1 1.887(10) . ?
C1 O1 1.225(12) . ?
C1 O2 1.263(12) . ?
C1 C2 1.531(13) . ?
C2 C3 1.381(14) . ?
C2 C7 1.386(13) . ?
C3 C4 1.397(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.405(14) . ?
C4 H4 0.9300 . ?
C5 N2 1.370(12) . ?
C5 C6 1.395(14) . ?
C6 C7 1.369(13) . ?
C6 N1 1.379(12) . ?
C7 H7 0.9300 . ?
C8 N2 1.338(13) . ?
C8 N1 1.353(12) . ?
C8 C9 1.470(14) . ?
C9 C14 1.413(14) . ?
C9 C10 1.412(15) . ?
C10 C11 1.373(15) . ?
C10 H10 0.9300 . ?
C11 C12 1.381(17) . ?
C11 H11 0.9300 . ?
C12 C13 1.397(15) . ?
C12 H12 0.9300 . ?
C13 C14 1.372(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.515(14) . ?
C15 O4 1.261(12) . ?
C15 O3 1.282(13) . ?
C15 Eu1 2.873(10) 5_676 ?
Eu1 O2 2.383(6) . ?
Eu1 O2 2.383(6) 2_655 ?
Eu1 O1 2.422(6) 1_565 ?
Eu1 O1 2.422(6) 2_665 ?
Eu1 O3 2.528(7) 5_676 ?
Eu1 O3 2.528(7) 6_575 ?
Eu1 O4 2.540(7) 6_575 ?
Eu1 O4 2.540(7) 5_676 ?
Eu1 C15 2.873(10) 5_676 ?
Eu1 C15 2.873(10) 6_575 ?
N1 H1 0.8600 . ?
N2 H2 0.8600 . ?
O1 Eu1 2.422(6) 1_545 ?
O3 Eu1 2.528(7) 5_676 ?
O4 Eu1 2.540(7) 5_676 ?

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
O2 O5 Eu1 83.2(4) 2_655 . ?
O1 C1 O2 125.5(9) . . ?
O1 C1 C2 117.7(9) . . ?
O2 C1 C2 116.8(9) . . ?
C3 C2 C7 122.1(9) . . ?
C3 C2 C1 119.1(9) . . ?
C7 C2 C1 118.7(9) . . ?
C2 C3 C4 122.1(9) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 115.4(9) . . ?
C3 C4 H4 122.3 . . ?
C5 C4 H4 122.3 . . ?
N2 C5 C6 107.3(8) . . ?
N2 C5 C4 131.1(9) . . ?
C6 C5 C4 121.4(9) . . ?
C7 C6 N1 132.3(9) . . ?
C7 C6 C5 122.2(9) . . ?
N1 C6 C5 105.5(8) . . ?
C6 C7 C2 116.5(9) . . ?
C6 C7 H7 121.7 . . ?
C2 C7 H7 121.7 . . ?
N2 C8 N1 107.5(8) . . ?
N2 C8 C9 126.0(9) . . ?
N1 C8 C9 126.4(9) . . ?
C14 C9 C10 117.8(9) . . ?
C14 C9 C8 128.1(9) . . ?
C10 C9 C8 114.0(9) . . ?
C11 C10 C9 123.3(11) . . ?
C11 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
C10 C11 C12 118.2(10) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
C11 C12 C13 119.2(10) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 123.4(11) . . ?
C14 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C13 C14 C9 117.9(9) . . ?
C13 C14 C15 113.6(9) . . ?
C9 C14 C15 128.4(9) . . ?
O4 C15 O3 119.6(9) . . ?
O4 C15 C14 117.8(9) . . ?
O3 C15 C14 122.6(9) . . ?
O4 C15 Eu1 62.1(5) . 5_676 ?
O3 C15 Eu1 61.6(5) . 5_676 ?
C14 C15 Eu1 158.9(7) . 5_676 ?
O5 Eu1 O2 44.95(16) . . ?
O5 Eu1 O2 44.95(16) . 2_655 ?
O2 Eu1 O2 89.9(3) . 2_655 ?
O5 Eu1 O1 128.02(17) . 1_565 ?
O2 Eu1 O1 87.6(2) . 1_565 ?
O2 Eu1 O1 155.9(2) 2_655 1_565 ?
O5 Eu1 O1 128.02(17) . 2_665 ?
O2 Eu1 O1 155.9(2) . 2_665 ?
O2 Eu1 O1 87.6(2) 2_655 2_665 ?
O1 Eu1 O1 104.0(3) 1_565 2_665 ?
O5 Eu1 O3 113.26(18) . 5_676 ?
O2 Eu1 O3 87.8(2) . 5_676 ?
O2 Eu1 O3 126.7(2) 2_655 5_676 ?
O1 Eu1 O3 77.1(2) 1_565 5_676 ?
O1 Eu1 O3 74.7(2) 2_665 5_676 ?
O5 Eu1 O3 113.26(18) . 6_575 ?
O2 Eu1 O3 126.7(2) . 6_575 ?
O2 Eu1 O3 87.8(2) 2_655 6_575 ?
O1 Eu1 O3 74.7(2) 1_565 6_575 ?
O1 Eu1 O3 77.1(2) 2_665 6_575 ?
O3 Eu1 O3 133.5(4) 5_676 6_575 ?
O5 Eu1 O4 73.17(16) . 6_575 ?
O2 Eu1 O4 75.7(2) . 6_575 ?
O2 Eu1 O4 80.6(2) 2_655 6_575 ?
O1 Eu1 O4 75.6(2) 1_565 6_575 ?
O1 Eu1 O4 127.3(2) 2_665 6_575 ?
O3 Eu1 O4 148.5(2) 5_676 6_575 ?
O3 Eu1 O4 51.4(2) 6_575 6_575 ?
O5 Eu1 O4 73.17(16) . 5_676 ?
O2 Eu1 O4 80.6(2) . 5_676 ?
O2 Eu1 O4 75.7(2) 2_655 5_676 ?
O1 Eu1 O4 127.3(2) 1_565 5_676 ?
O1 Eu1 O4 75.6(2) 2_665 5_676 ?
O3 Eu1 O4 51.4(2) 5_676 5_676 ?
O3 Eu1 O4 148.5(2) 6_575 5_676 ?
O4 Eu1 O4 146.3(3) 6_575 5_676 ?
O5 Eu1 C15 96.5(2) . 5_676 ?
O2 Eu1 C15 89.0(3) . 5_676 ?
O2 Eu1 C15 100.3(3) 2_655 5_676 ?
O1 Eu1 C15 103.6(3) 1_565 5_676 ?
O1 Eu1 C15 67.9(3) 2_665 5_676 ?
O3 Eu1 C15 26.5(3) 5_676 5_676 ?
O3 Eu1 C15 143.6(3) 6_575 5_676 ?
O4 Eu1 C15 164.7(2) 6_575 5_676 ?
O4 Eu1 C15 26.0(3) 5_676 5_676 ?
O5 Eu1 C15 96.5(2) . 6_575 ?
O2 Eu1 C15 100.3(3) . 6_575 ?
O2 Eu1 C15 89.0(3) 2_655 6_575 ?
O1 Eu1 C15 67.9(3) 1_565 6_575 ?
O1 Eu1 C15 103.6(3) 2_665 6_575 ?
O3 Eu1 C15 143.6(3) 5_676 6_575 ?
O3 Eu1 C15 26.5(3) 6_575 6_575 ?
O4 Eu1 C15 26.0(3) 6_575 6_575 ?
O4 Eu1 C15 164.7(2) 5_676 6_575 ?
C15 Eu1 C15 166.9(4) 5_676 6_575 ?
C8 N1 C6 110.0(8) . . ?
C8 N1 H1 125.0 . . ?
C6 N1 H1 125.0 . . ?
C8 N2 C5 109.7(8) . . ?
C8 N2 H2 125.1 . . ?
C5 N2 H2 125.1 . . ?
C1 O1 Eu1 140.2(7) . 1_545 ?
C1 O2 Eu1 130.7(6) . . ?
C15 O3 Eu1 91.9(6) . 5_676 ?
C15 O4 Eu1 91.9(6) . 5_676 ?

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 C1 C2 C3 -25.6(13) . . . . ?
O2 C1 C2 C3 153.9(9) . . . . ?
O1 C1 C2 C7 156.9(9) . . . . ?
O2 C1 C2 C7 -23.6(13) . . . . ?
C7 C2 C3 C4 1.0(15) . . . . ?
C1 C2 C3 C4 -176.4(9) . . . . ?
C2 C3 C4 C5 -0.2(15) . . . . ?
C3 C4 C5 N2 -176.8(10) . . . . ?
C3 C4 C5 C6 -3.2(14) . . . . ?
N2 C5 C6 C7 -178.9(9) . . . . ?
C4 C5 C6 C7 6.1(15) . . . . ?
N2 C5 C6 N1 -0.9(10) . . . . ?
C4 C5 C6 N1 -175.9(9) . . . . ?
N1 C6 C7 C2 177.5(9) . . . . ?
C5 C6 C7 C2 -5.1(14) . . . . ?
C3 C2 C7 C6 1.6(14) . . . . ?
C1 C2 C7 C6 179.0(8) . . . . ?
N2 C8 C9 C14 -174.6(10) . . . . ?
N1 C8 C9 C14 8.3(17) . . . . ?
N2 C8 C9 C10 5.8(15) . . . . ?
N1 C8 C9 C10 -171.3(10) . . . . ?
C14 C9 C10 C11 -3.0(18) . . . . ?
C8 C9 C10 C11 176.7(12) . . . . ?
C9 C10 C11 C12 4(2) . . . . ?
C10 C11 C12 C13 -2.9(19) . . . . ?
C11 C12 C13 C14 0.7(19) . . . . ?
C12 C13 C14 C9 0.4(16) . . . . ?
C12 C13 C14 C15 -175.1(10) . . . . ?
C10 C9 C14 C13 0.6(15) . . . . ?
C8 C9 C14 C13 -179.0(10) . . . . ?
C10 C9 C14 C15 175.4(10) . . . . ?
C8 C9 C14 C15 -4.3(17) . . . . ?
C13 C14 C15 O4 -11.7(13) . . . . ?
C9 C14 C15 O4 173.3(10) . . . . ?
C13 C14 C15 O3 167.2(10) . . . . ?
C9 C14 C15 O3 -7.7(16) . . . . ?
C13 C14 C15 Eu1 72(2) . . . 5_676 ?
C9 C14 C15 Eu1 -103(2) . . . 5_676 ?
O2 O5 Eu1 O2 179.998(2) 2_655 . . . ?
O2 O5 Eu1 O1 149.0(3) 2_655 . . 1_565 ?
O2 O5 Eu1 O1 -31.0(3) 2_655 . . 2_665 ?
O2 O5 Eu1 O3 -119.3(3) 2_655 . . 5_676 ?
O2 O5 Eu1 O3 60.7(3) 2_655 . . 6_575 ?
O2 O5 Eu1 O4 93.6(3) 2_655 . . 6_575 ?
O2 O5 Eu1 O4 -86.4(3) 2_655 . . 5_676 ?
O2 O5 Eu1 C15 -98.0(3) 2_655 . . 5_676 ?
O2 O5 Eu1 C15 82.0(3) 2_655 . . 6_575 ?
N2 C8 N1 C6 0.3(11) . . . . ?
C9 C8 N1 C6 177.8(9) . . . . ?
C7 C6 N1 C8 178.1(10) . . . . ?
C5 C6 N1 C8 0.4(11) . . . . ?
N1 C8 N2 C5 -0.9(11) . . . . ?
C9 C8 N2 C5 -178.5(9) . . . . ?
C6 C5 N2 C8 1.1(11) . . . . ?
C4 C5 N2 C8 175.5(10) . . . . ?
O2 C1 O1 Eu1 -9.1(17) . . . 1_545 ?
C2 C1 O1 Eu1 170.3(7) . . . 1_545 ?
O1 C1 O2 Eu1 96.1(11) . . . . ?
C2 C1 O2 Eu1 -83.4(10) . . . . ?
O4 C15 O3 Eu1 23.0(9) . . . 5_676 ?
C14 C15 O3 Eu1 -155.9(8) . . . 5_676 ?
O3 C15 O4 Eu1 -22.9(9) . . . 5_676 ?
C14 C15 O4 Eu1 156.1(8) . . . 5_676 ?

_refine_diff_density_max         1.819
_refine_diff_density_min         -2.680
_refine_diff_density_rms         0.230

####################################################################### 
# 
# 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 2238416'
loop_
_audit_author_name
_audit_author_address
'Duo-zhi Wang'
;Xinjiang University
China
;
_audit_update_record             
;
2023-01-27 deposited with the CCDC.	2023-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H18 Ce Cl N4 O8'
_chemical_formula_weight         738.05

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'
Ce Ce -0.2486 2.6331 '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'

_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                   33.0751(16)
_cell_length_b                   5.1932(3)
_cell_length_c                   15.8942(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.4350(10)
_cell_angle_gamma                90
_cell_volume                     2729.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9975
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      25.06

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_F_000             1460
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.828
_shelx_estimated_absorpt_T_min   0.711
_shelx_estimated_absorpt_T_max   0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20189
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.564
_diffrn_reflns_theta_max         25.083
_diffrn_reflns_theta_full        25.083
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2418
_reflns_number_gt                2220
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0544P)²+23.5159P] 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         2418
_refine_ls_number_parameters     204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.1038
_refine_ls_wR_factor_gt          0.0989
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
Cl1 Cl 0.74239(9) 0.4881(7) 0.4560(2) 0.0555(9) Uani 0.5 1 d . . P . .
C1 C 0.53197(16) 0.1962(10) 0.6276(3) 0.0243(11) Uani 1 1 d . . . . .
C2 C 0.56593(16) 0.2936(9) 0.5743(3) 0.0245(11) Uani 1 1 d . . . . .
C3 C 0.55928(15) 0.5016(9) 0.5217(3) 0.0238(11) Uani 1 1 d . . . . .
H3 H 0.5342 0.5820 0.5174 0.029 Uiso 1 1 calc R U . . .
C4 C 0.59154(15) 0.5842(10) 0.4758(3) 0.0236(10) Uani 1 1 d . . . . .
C5 C 0.62999(15) 0.4764(10) 0.4860(3) 0.0244(11) Uani 1 1 d . . . . .
C6 C 0.63715(16) 0.2673(11) 0.5387(3) 0.0303(12) Uani 1 1 d . . . . .
H6 H 0.6626 0.1923 0.5449 0.036 Uiso 1 1 calc R U . . .
C7 C 0.60416(16) 0.1778(10) 0.5813(3) 0.0283(12) Uani 1 1 d . . . . .
H7 H 0.6074 0.0349 0.6161 0.034 Uiso 1 1 calc R U . . .
C8 C 0.63299(15) 0.7881(10) 0.3901(3) 0.0251(11) Uani 1 1 d . . . . .
C9 C 0.64874(15) 0.9577(10) 0.3256(3) 0.0267(11) Uani 1 1 d . . . . .
C10 C 0.68842(17) 0.9041(12) 0.3019(4) 0.0394(14) Uani 1 1 d . . . . .
H10 H 0.7024 0.7714 0.3290 0.047 Uiso 1 1 calc R U . . .
C11 C 0.70767(18) 1.0415(13) 0.2395(4) 0.0464(16) Uani 1 1 d . . . . .
H11 H 0.7337 0.9968 0.2240 0.056 Uiso 1 1 calc R U . . .
C12 C 0.68813(18) 1.2421(13) 0.2013(4) 0.0414(14) Uani 1 1 d . . . . .
H12 H 0.7008 1.3375 0.1600 0.050 Uiso 1 1 calc R U . . .
C13 C 0.64927(16) 1.3027(11) 0.2243(3) 0.0329(13) Uani 1 1 d . . . . .
H13 H 0.6364 1.4414 0.1981 0.040 Uiso 1 1 calc R U . . .
C14 C 0.62868(15) 1.1669(10) 0.2845(3) 0.0259(11) Uani 1 1 d . . . . .
C15 C 0.58517(16) 1.2547(11) 0.2935(3) 0.0271(11) Uani 1 1 d . . . . .
Ce1 Ce 0.5000 0.68100(7) 0.7500 0.02036(16) Uani 1 2 d S T P . .
N1 N 0.59488(13) 0.7764(8) 0.4160(3) 0.0255(9) Uani 1 1 d . . . . .
H1 H 0.5754 0.8735 0.3982 0.031 Uiso 1 1 calc R U . . .
N2 N 0.65461(13) 0.6097(9) 0.4325(3) 0.0279(10) Uani 1 1 d . . . . .
H2 H 0.6801 0.5825 0.4270 0.034 Uiso 1 1 calc R U . . .
O1 O 0.53374(11) -0.0317(7) 0.6527(2) 0.0374(9) Uani 1 1 d . . . . .
O2 O 0.50398(10) 0.3510(7) 0.6444(2) 0.0277(8) Uani 1 1 d . . . . .
O3 O 0.55927(11) 1.1252(8) 0.3341(2) 0.0356(9) Uani 1 1 d . . . . .
O4 O 0.57428(11) 1.4555(7) 0.2562(2) 0.0328(9) 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
C1 O1 1.249(6) . ?
C1 O2 1.260(6) . ?
C1 C2 1.511(7) . ?
C2 C3 1.380(7) . ?
C2 C7 1.402(7) . ?
C3 C4 1.376(7) . ?
C3 H3 0.9300 . ?
C4 N1 1.384(7) . ?
C4 C5 1.395(7) . ?
C5 N2 1.379(6) . ?
C5 C6 1.388(7) . ?
C6 C7 1.379(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 N1 1.337(7) . ?
C8 N2 1.341(7) . ?
C8 C9 1.457(7) . ?
C9 C10 1.403(8) . ?
C9 C14 1.423(7) . ?
C10 C11 1.389(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.362(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.382(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.382(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.519(7) . ?
C15 O4 1.248(6) . ?
C15 O3 1.277(6) . ?
C15 Ce1 2.903(5) 5_676 ?
Ce1 O2 2.405(3) 2_656 ?
Ce1 O2 2.405(3) . ?
Ce1 O1 2.439(3) 2_666 ?
Ce1 O1 2.439(4) 1_565 ?
Ce1 O3 2.552(4) 6_576 ?
Ce1 O3 2.552(4) 5_676 ?
Ce1 O4 2.556(4) 5_676 ?
Ce1 O4 2.556(4) 6_576 ?
Ce1 C15 2.903(5) 6_576 ?
Ce1 C15 2.903(5) 5_676 ?
N1 H1 0.8600 . ?
N2 H2 0.8600 . ?
O1 Ce1 2.439(3) 1_545 ?
O3 Ce1 2.552(4) 5_676 ?
O4 Ce1 2.556(3) 5_676 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 124.5(5) . . ?
O1 C1 C2 117.8(5) . . ?
O2 C1 C2 117.7(4) . . ?
C3 C2 C7 120.9(5) . . ?
C3 C2 C1 119.5(5) . . ?
C7 C2 C1 119.6(4) . . ?
C2 C3 C4 116.8(5) . . ?
C2 C3 H3 121.6 . . ?
C4 C3 H3 121.6 . . ?
C3 C4 N1 131.7(5) . . ?
C3 C4 C5 122.0(5) . . ?
N1 C4 C5 106.3(4) . . ?
N2 C5 C6 132.1(5) . . ?
N2 C5 C4 106.1(4) . . ?
C6 C5 C4 121.7(5) . . ?
C7 C6 C5 115.8(5) . . ?
C7 C6 H6 122.1 . . ?
C5 C6 H6 122.1 . . ?
C6 C7 C2 122.6(5) . . ?
C6 C7 H7 118.7 . . ?
C2 C7 H7 118.7 . . ?
N1 C8 N2 108.0(4) . . ?
N1 C8 C9 126.9(5) . . ?
N2 C8 C9 125.1(5) . . ?
C10 C9 C14 117.2(5) . . ?
C10 C9 C8 115.0(5) . . ?
C14 C9 C8 127.8(5) . . ?
C11 C10 C9 122.6(5) . . ?
C11 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C12 C11 C10 119.4(5) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 119.4(5) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 123.0(5) . . ?
C12 C13 H13 118.5 . . ?
C14 C13 H13 118.5 . . ?
C13 C14 C9 118.4(5) . . ?
C13 C14 C15 113.3(5) . . ?
C9 C14 C15 128.2(5) . . ?
O4 C15 O3 119.4(5) . . ?
O4 C15 C14 118.0(5) . . ?
O3 C15 C14 122.5(5) . . ?
O4 C15 Ce1 61.6(3) . 5_676 ?
O3 C15 Ce1 61.4(3) . 5_676 ?
C14 C15 Ce1 158.1(3) . 5_676 ?
O2 Ce1 O2 89.11(17) 2_656 . ?
O2 Ce1 O1 87.68(13) 2_656 2_666 ?
O2 Ce1 O1 155.84(12) . 2_666 ?
O2 Ce1 O1 155.84(12) 2_656 1_565 ?
O2 Ce1 O1 87.68(13) . 1_565 ?
O1 Ce1 O1 104.57(19) 2_666 1_565 ?
O2 Ce1 O3 88.28(13) 2_656 6_576 ?
O2 Ce1 O3 126.30(12) . 6_576 ?
O1 Ce1 O3 77.54(12) 2_666 6_576 ?
O1 Ce1 O3 74.53(14) 1_565 6_576 ?
O2 Ce1 O3 126.30(12) 2_656 5_676 ?
O2 Ce1 O3 88.28(13) . 5_676 ?
O1 Ce1 O3 74.53(13) 2_666 5_676 ?
O1 Ce1 O3 77.54(12) 1_565 5_676 ?
O3 Ce1 O3 133.55(19) 6_576 5_676 ?
O2 Ce1 O4 76.11(12) 2_656 5_676 ?
O2 Ce1 O4 81.08(12) . 5_676 ?
O1 Ce1 O4 74.90(12) 2_666 5_676 ?
O1 Ce1 O4 126.85(12) 1_565 5_676 ?
O3 Ce1 O4 148.69(12) 6_576 5_676 ?
O3 Ce1 O4 50.53(12) 5_676 5_676 ?
O2 Ce1 O4 81.08(12) 2_656 6_576 ?
O2 Ce1 O4 76.11(12) . 6_576 ?
O1 Ce1 O4 126.85(12) 2_666 6_576 ?
O1 Ce1 O4 74.90(12) 1_565 6_576 ?
O3 Ce1 O4 50.53(12) 6_576 6_576 ?
O3 Ce1 O4 148.69(12) 5_676 6_576 ?
O4 Ce1 O4 147.81(17) 5_676 6_576 ?
O2 Ce1 C15 89.18(14) 2_656 6_576 ?
O2 Ce1 C15 100.27(14) . 6_576 ?
O1 Ce1 C15 103.62(14) 2_666 6_576 ?
O1 Ce1 C15 67.90(14) 1_565 6_576 ?
O3 Ce1 C15 26.08(13) 6_576 6_576 ?
O3 Ce1 C15 143.85(14) 5_676 6_576 ?
O4 Ce1 C15 165.23(13) 5_676 6_576 ?
O4 Ce1 C15 25.42(14) 6_576 6_576 ?
O2 Ce1 C15 100.27(14) 2_656 5_676 ?
O2 Ce1 C15 89.18(14) . 5_676 ?
O1 Ce1 C15 67.90(14) 2_666 5_676 ?
O1 Ce1 C15 103.62(14) 1_565 5_676 ?
O3 Ce1 C15 143.85(14) 6_576 5_676 ?
O3 Ce1 C15 26.08(13) 5_676 5_676 ?
O4 Ce1 C15 25.42(13) 5_676 5_676 ?
O4 Ce1 C15 165.23(13) 6_576 5_676 ?
C15 Ce1 C15 166.8(2) 6_576 5_676 ?
C8 N1 C4 109.6(4) . . ?
C8 N1 H1 125.2 . . ?
C4 N1 H1 125.2 . . ?
C8 N2 C5 109.9(4) . . ?
C8 N2 H2 125.0 . . ?
C5 N2 H2 125.0 . . ?
C1 O1 Ce1 139.7(3) . 1_545 ?
C1 O2 Ce1 131.0(3) . . ?
C15 O3 Ce1 92.5(3) . 5_676 ?
C15 O4 Ce1 93.0(3) . 5_676 ?

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 C1 C2 C3 157.3(5) . . . . ?
O2 C1 C2 C3 -23.4(7) . . . . ?
O1 C1 C2 C7 -25.1(7) . . . . ?
O2 C1 C2 C7 154.3(5) . . . . ?
C7 C2 C3 C4 1.3(7) . . . . ?
C1 C2 C3 C4 179.0(4) . . . . ?
C2 C3 C4 N1 177.2(5) . . . . ?
C2 C3 C4 C5 -4.6(7) . . . . ?
C3 C4 C5 N2 -178.3(5) . . . . ?
N1 C4 C5 N2 0.4(5) . . . . ?
C3 C4 C5 C6 4.7(8) . . . . ?
N1 C4 C5 C6 -176.6(5) . . . . ?
N2 C5 C6 C7 -177.5(5) . . . . ?
C4 C5 C6 C7 -1.4(8) . . . . ?
C5 C6 C7 C2 -1.8(8) . . . . ?
C3 C2 C7 C6 1.9(8) . . . . ?
C1 C2 C7 C6 -175.7(5) . . . . ?
N1 C8 C9 C10 -170.9(5) . . . . ?
N2 C8 C9 C10 7.2(8) . . . . ?
N1 C8 C9 C14 8.7(9) . . . . ?
N2 C8 C9 C14 -173.2(5) . . . . ?
C14 C9 C10 C11 -1.7(9) . . . . ?
C8 C9 C10 C11 177.9(6) . . . . ?
C9 C10 C11 C12 2.3(11) . . . . ?
C10 C11 C12 C13 -1.0(10) . . . . ?
C11 C12 C13 C14 -0.7(10) . . . . ?
C12 C13 C14 C9 1.1(9) . . . . ?
C12 C13 C14 C15 -174.9(5) . . . . ?
C10 C9 C14 C13 0.1(8) . . . . ?
C8 C9 C14 C13 -179.6(5) . . . . ?
C10 C9 C14 C15 175.4(5) . . . . ?
C8 C9 C14 C15 -4.2(9) . . . . ?
C13 C14 C15 O4 -9.6(7) . . . . ?
C9 C14 C15 O4 174.8(5) . . . . ?
C13 C14 C15 O3 167.1(5) . . . . ?
C9 C14 C15 O3 -8.4(8) . . . . ?
C13 C14 C15 Ce1 73.3(11) . . . 5_676 ?
C9 C14 C15 Ce1 -102.3(10) . . . 5_676 ?
N2 C8 N1 C4 -0.7(6) . . . . ?
C9 C8 N1 C4 177.7(5) . . . . ?
C3 C4 N1 C8 178.7(5) . . . . ?
C5 C4 N1 C8 0.2(6) . . . . ?
N1 C8 N2 C5 1.0(6) . . . . ?
C9 C8 N2 C5 -177.4(5) . . . . ?
C6 C5 N2 C8 175.7(5) . . . . ?
C4 C5 N2 C8 -0.8(6) . . . . ?
O2 C1 O1 Ce1 -9.4(9) . . . 1_545 ?
C2 C1 O1 Ce1 169.8(4) . . . 1_545 ?
O1 C1 O2 Ce1 97.7(6) . . . . ?
C2 C1 O2 Ce1 -81.6(5) . . . . ?
O4 C15 O3 Ce1 21.8(5) . . . 5_676 ?
C14 C15 O3 Ce1 -154.9(4) . . . 5_676 ?
O3 C15 O4 Ce1 -21.7(5) . . . 5_676 ?
C14 C15 O4 Ce1 155.1(4) . . . 5_676 ?

_refine_diff_density_max         1.421
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.131

####################################################################### 
# 
# 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_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2238415'
loop_
_audit_author_name
_audit_author_address
'Duo-zhi Wang'
;Xinjiang University
China
;
_audit_update_record             
;
2023-01-27 deposited with the CCDC.	2023-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H18 Cl Ho N4 O8'
_chemical_formula_weight         762.86

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 '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                   32.8110(18)
_cell_length_b                   5.0304(3)
_cell_length_c                   16.1817(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.401(2)
_cell_angle_gamma                90
_cell_volume                     2670.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9980
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      26.46

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    3.126
_shelx_estimated_absorpt_T_min   0.574
_shelx_estimated_absorpt_T_max   0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54560
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_av_R_equivalents  0.0976
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.517
_diffrn_reflns_theta_max         30.628
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4104
_reflns_number_gt                3365
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0503P)²+31.9272P] 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         4104
_refine_ls_number_parameters     204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1244
_refine_ls_wR_factor_gt          0.1112
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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
C1 C 0.53006(16) 0.2040(11) 0.6326(3) 0.0207(10) Uani 1 1 d . . . . .
C2 C 0.56375(16) 0.2962(10) 0.5758(3) 0.0208(10) Uani 1 1 d . . . . .
C3 C 0.55685(16) 0.5048(10) 0.5228(3) 0.0210(10) Uani 1 1 d . . . . .
H3 H 0.5316 0.5878 0.5191 0.025 Uiso 1 1 calc R U . . .
C4 C 0.58954(16) 0.5853(11) 0.4750(3) 0.0211(10) Uani 1 1 d . . . . .
C5 C 0.62816(16) 0.4760(11) 0.4845(3) 0.0226(11) Uani 1 1 d . . . . .
C6 C 0.63538(19) 0.2643(12) 0.5389(4) 0.0276(12) Uani 1 1 d . . . . .
H6 H 0.6611 0.1887 0.5453 0.033 Uiso 1 1 calc R U . . .
C7 C 0.60216(17) 0.1748(11) 0.5825(3) 0.0248(11) Uani 1 1 d . . . . .
H7 H 0.6053 0.0294 0.6175 0.030 Uiso 1 1 calc R U . . .
C8 C 0.63138(17) 0.7914(11) 0.3887(3) 0.0236(11) Uani 1 1 d . . . . .
C9 C 0.64745(16) 0.9675(11) 0.3246(3) 0.0236(11) Uani 1 1 d . . . . .
C10 C 0.68780(19) 0.9157(15) 0.3021(4) 0.0387(15) Uani 1 1 d . . . . .
H10 H 0.7019 0.7814 0.3295 0.046 Uiso 1 1 calc R U . . .
C11 C 0.7075(2) 1.0559(16) 0.2408(5) 0.0448(18) Uani 1 1 d . . . . .
H11 H 0.7341 1.0132 0.2266 0.054 Uiso 1 1 calc R U . . .
C12 C 0.6875(2) 1.2583(15) 0.2013(5) 0.0399(16) Uani 1 1 d . . . . .
H12 H 0.7005 1.3562 0.1605 0.048 Uiso 1 1 calc R U . . .
C13 C 0.64775(18) 1.3159(13) 0.2225(4) 0.0303(12) Uani 1 1 d . . . . .
H13 H 0.6345 1.4552 0.1957 0.036 Uiso 1 1 calc R U . . .
C14 C 0.62673(17) 1.1744(11) 0.2823(3) 0.0239(11) Uani 1 1 d . . . . .
C15 C 0.58213(18) 1.2593(11) 0.2900(3) 0.0238(11) Uani 1 1 d . . . . .
Cl1 Cl 0.74174(11) 0.4826(9) 0.4528(3) 0.0557(10) Uani 0.5 1 d . . P . .
Ho1 Ho 0.5000 0.68596(6) 0.7500 0.01853(11) Uani 1 2 d S T P . .
N1 N 0.59263(14) 0.7778(9) 0.4147(3) 0.0234(9) Uani 1 1 d . . . . .
H1 H 0.5728 0.8742 0.3966 0.028 Uiso 1 1 calc R U . . .
N2 N 0.65342(14) 0.6106(10) 0.4307(3) 0.0254(10) Uani 1 1 d . . . . .
H2 H 0.6791 0.5831 0.4251 0.030 Uiso 1 1 calc R U . . .
O1 O 0.53219(13) -0.0272(8) 0.6605(3) 0.0314(9) Uani 1 1 d . . . . .
O2 O 0.50226(12) 0.3690(7) 0.6492(2) 0.0237(8) Uani 1 1 d . . . . .
O3 O 0.55638(12) 1.1267(9) 0.3308(3) 0.0306(9) Uani 1 1 d . . . . .
O4 O 0.57088(12) 1.4575(8) 0.2499(3) 0.0296(9) 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
C1 O1 1.249(6) . ?
C1 O2 1.263(7) . ?
C1 C2 1.515(7) . ?
C2 C3 1.373(7) . ?
C2 C7 1.404(8) . ?
C3 C4 1.387(7) . ?
C3 H3 0.9300 . ?
C4 N1 1.379(7) . ?
C4 C5 1.389(8) . ?
C5 N2 1.383(7) . ?
C5 C6 1.401(8) . ?
C6 C7 1.378(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 N2 1.344(7) . ?
C8 N1 1.344(7) . ?
C8 C9 1.465(7) . ?
C9 C10 1.400(8) . ?
C9 C14 1.417(8) . ?
C10 C11 1.380(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.368(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.530(8) . ?
C15 O4 1.245(7) . ?
C15 O3 1.266(7) . ?
C15 Ho1 2.781(6) 5_676 ?
Ho1 O2 2.283(4) 2_656 ?
Ho1 O2 2.283(4) . ?
Ho1 O1 2.306(4) 2_666 ?
Ho1 O1 2.306(4) 1_565 ?
Ho1 O4 2.435(4) 5_676 ?
Ho1 O4 2.435(4) 6_576 ?
Ho1 O3 2.447(4) 6_576 ?
Ho1 O3 2.447(4) 5_676 ?
Ho1 C15 2.781(6) 6_576 ?
Ho1 C15 2.781(6) 5_676 ?
N1 H1 0.8600 . ?
N2 H2 0.8600 . ?
O1 Ho1 2.306(4) 1_545 ?
O3 Ho1 2.447(4) 5_676 ?
O4 Ho1 2.435(4) 5_676 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 125.0(5) . . ?
O1 C1 C2 117.7(5) . . ?
O2 C1 C2 117.3(5) . . ?
C3 C2 C7 121.6(5) . . ?
C3 C2 C1 119.7(5) . . ?
C7 C2 C1 118.6(5) . . ?
C2 C3 C4 116.5(5) . . ?
C2 C3 H3 121.7 . . ?
C4 C3 H3 121.7 . . ?
N1 C4 C3 131.3(5) . . ?
N1 C4 C5 106.5(5) . . ?
C3 C4 C5 122.1(5) . . ?
N2 C5 C4 106.7(5) . . ?
N2 C5 C6 131.9(5) . . ?
C4 C5 C6 121.4(5) . . ?
C7 C6 C5 116.0(5) . . ?
C7 C6 H6 122.0 . . ?
C5 C6 H6 122.0 . . ?
C6 C7 C2 122.1(5) . . ?
C6 C7 H7 119.0 . . ?
C2 C7 H7 119.0 . . ?
N2 C8 N1 108.3(5) . . ?
N2 C8 C9 124.9(5) . . ?
N1 C8 C9 126.8(5) . . ?
C10 C9 C14 117.6(5) . . ?
C10 C9 C8 114.6(5) . . ?
C14 C9 C8 127.8(5) . . ?
C11 C10 C9 122.6(6) . . ?
C11 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C12 C11 C10 119.4(6) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 119.4(6) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 122.7(6) . . ?
C12 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C13 C14 C9 118.3(5) . . ?
C13 C14 C15 113.2(5) . . ?
C9 C14 C15 128.4(5) . . ?
O4 C15 O3 119.8(5) . . ?
O4 C15 C14 117.4(5) . . ?
O3 C15 C14 122.6(5) . . ?
O4 C15 Ho1 61.0(3) . 5_676 ?
O3 C15 Ho1 61.6(3) . 5_676 ?
C14 C15 Ho1 159.1(4) . 5_676 ?
O2 Ho1 O2 91.39(19) 2_656 . ?
O2 Ho1 O1 88.33(15) 2_656 2_666 ?
O2 Ho1 O1 154.60(14) . 2_666 ?
O2 Ho1 O1 154.61(14) 2_656 1_565 ?
O2 Ho1 O1 88.33(15) . 1_565 ?
O1 Ho1 O1 102.5(2) 2_666 1_565 ?
O2 Ho1 O4 75.91(14) 2_656 5_676 ?
O2 Ho1 O4 80.17(14) . 5_676 ?
O1 Ho1 O4 75.14(14) 2_666 5_676 ?
O1 Ho1 O4 128.87(14) 1_565 5_676 ?
O2 Ho1 O4 80.17(14) 2_656 6_576 ?
O2 Ho1 O4 75.92(14) . 6_576 ?
O1 Ho1 O4 128.87(14) 2_666 6_576 ?
O1 Ho1 O4 75.14(14) 1_565 6_576 ?
O4 Ho1 O4 145.5(2) 5_676 6_576 ?
O2 Ho1 O3 85.14(15) 2_656 6_576 ?
O2 Ho1 O3 128.53(13) . 6_576 ?
O1 Ho1 O3 76.76(14) 2_666 6_576 ?
O1 Ho1 O3 75.34(15) 1_565 6_576 ?
O4 Ho1 O3 146.33(14) 5_676 6_576 ?
O4 Ho1 O3 52.85(13) 6_576 6_576 ?
O2 Ho1 O3 128.53(13) 2_656 5_676 ?
O2 Ho1 O3 85.14(15) . 5_676 ?
O1 Ho1 O3 75.34(15) 2_666 5_676 ?
O1 Ho1 O3 76.76(14) 1_565 5_676 ?
O4 Ho1 O3 52.85(13) 5_676 5_676 ?
O4 Ho1 O3 146.33(14) 6_576 5_676 ?
O3 Ho1 O3 134.7(2) 6_576 5_676 ?
O2 Ho1 C15 86.51(15) 2_656 6_576 ?
O2 Ho1 C15 101.50(15) . 6_576 ?
O1 Ho1 C15 103.82(16) 2_666 6_576 ?
O1 Ho1 C15 68.72(16) 1_565 6_576 ?
O4 Ho1 C15 162.39(15) 5_676 6_576 ?
O4 Ho1 C15 26.57(14) 6_576 6_576 ?
O3 Ho1 C15 27.07(14) 6_576 6_576 ?
O3 Ho1 C15 144.50(15) 5_676 6_576 ?
O2 Ho1 C15 101.50(15) 2_656 5_676 ?
O2 Ho1 C15 86.50(15) . 5_676 ?
O1 Ho1 C15 68.72(16) 2_666 5_676 ?
O1 Ho1 C15 103.82(16) 1_565 5_676 ?
O4 Ho1 C15 26.57(14) 5_676 5_676 ?
O4 Ho1 C15 162.39(15) 6_576 5_676 ?
O3 Ho1 C15 144.50(15) 6_576 5_676 ?
O3 Ho1 C15 27.07(15) 5_676 5_676 ?
C15 Ho1 C15 168.6(2) 6_576 5_676 ?
C8 N1 C4 109.4(5) . . ?
C8 N1 H1 125.3 . . ?
C4 N1 H1 125.3 . . ?
C8 N2 C5 109.1(4) . . ?
C8 N2 H2 125.4 . . ?
C5 N2 H2 125.4 . . ?
C1 O1 Ho1 141.7(4) . 1_545 ?
C1 O2 Ho1 129.6(3) . . ?
C15 O3 Ho1 91.3(3) . 5_676 ?
C15 O4 Ho1 92.4(3) . 5_676 ?

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 C1 C2 C3 158.4(5) . . . . ?
O2 C1 C2 C3 -22.6(7) . . . . ?
O1 C1 C2 C7 -25.3(8) . . . . ?
O2 C1 C2 C7 153.6(5) . . . . ?
C7 C2 C3 C4 1.4(8) . . . . ?
C1 C2 C3 C4 177.5(5) . . . . ?
C2 C3 C4 N1 177.4(5) . . . . ?
C2 C3 C4 C5 -4.9(8) . . . . ?
N1 C4 C5 N2 1.3(6) . . . . ?
C3 C4 C5 N2 -176.9(5) . . . . ?
N1 C4 C5 C6 -177.1(5) . . . . ?
C3 C4 C5 C6 4.7(9) . . . . ?
N2 C5 C6 C7 -178.5(6) . . . . ?
C4 C5 C6 C7 -0.6(8) . . . . ?
C5 C6 C7 C2 -2.9(9) . . . . ?
C3 C2 C7 C6 2.6(9) . . . . ?
C1 C2 C7 C6 -173.6(5) . . . . ?
N2 C8 C9 C10 6.9(9) . . . . ?
N1 C8 C9 C10 -171.9(6) . . . . ?
N2 C8 C9 C14 -175.0(6) . . . . ?
N1 C8 C9 C14 6.2(10) . . . . ?
C14 C9 C10 C11 -0.5(11) . . . . ?
C8 C9 C10 C11 177.8(7) . . . . ?
C9 C10 C11 C12 1.6(13) . . . . ?
C10 C11 C12 C13 -1.0(12) . . . . ?
C11 C12 C13 C14 -0.7(11) . . . . ?
C12 C13 C14 C9 1.8(10) . . . . ?
C12 C13 C14 C15 -175.2(6) . . . . ?
C10 C9 C14 C13 -1.1(9) . . . . ?
C8 C9 C14 C13 -179.2(6) . . . . ?
C10 C9 C14 C15 175.3(6) . . . . ?
C8 C9 C14 C15 -2.7(10) . . . . ?
C13 C14 C15 O4 -7.3(8) . . . . ?
C9 C14 C15 O4 176.1(6) . . . . ?
C13 C14 C15 O3 168.1(6) . . . . ?
C9 C14 C15 O3 -8.5(9) . . . . ?
C13 C14 C15 Ho1 72.9(12) . . . 5_676 ?
C9 C14 C15 Ho1 -103.7(11) . . . 5_676 ?
N2 C8 N1 C4 0.2(6) . . . . ?
C9 C8 N1 C4 179.2(5) . . . . ?
C3 C4 N1 C8 177.0(6) . . . . ?
C5 C4 N1 C8 -1.0(6) . . . . ?
N1 C8 N2 C5 0.6(7) . . . . ?
C9 C8 N2 C5 -178.4(5) . . . . ?
C4 C5 N2 C8 -1.2(6) . . . . ?
C6 C5 N2 C8 177.0(6) . . . . ?
O2 C1 O1 Ho1 -3.4(10) . . . 1_545 ?
C2 C1 O1 Ho1 175.5(4) . . . 1_545 ?
O1 C1 O2 Ho1 92.6(6) . . . . ?
C2 C1 O2 Ho1 -86.2(5) . . . . ?
O4 C15 O3 Ho1 19.1(6) . . . 5_676 ?
C14 C15 O3 Ho1 -156.2(5) . . . 5_676 ?
O3 C15 O4 Ho1 -19.2(6) . . . 5_676 ?
C14 C15 O4 Ho1 156.3(4) . . . 5_676 ?

_refine_diff_density_max         3.660
_refine_diff_density_min         -1.282
_refine_diff_density_rms         0.232

