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

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

data_1-Dy4
_database_code_depnum_ccdc_archive 'CCDC 2160273'
loop_
_audit_author_name
_audit_author_address
'Zaichao Zhang'
;Huaiyin Normal Universit
China
;
_audit_update_record             
;
2022-07-10 deposited with the CCDC.	2022-07-25 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         
'C84 H100 Dy4 N10 O24, 2[N O3], 3[C2 H3 N], 5[H2 O]'
_chemical_formula_sum            'C90 H119 N15 Dy4 O35'
_chemical_formula_weight         2620.99

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'
Dy Dy -0.1892 4.4098 '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'

_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                   30.2530(9)
_cell_length_b                   17.0358(4)
_cell_length_c                   24.1031(6)
_cell_angle_alpha                90
_cell_angle_beta                 123.388(3)
_cell_angle_gamma                90
_cell_volume                     10372.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    23426
_cell_measurement_theta_min      2.3910
_cell_measurement_theta_max      29.3590

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_F_000             4644
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    2.920
_shelx_estimated_absorpt_T_min   0.541
_shelx_estimated_absorpt_T_max   0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72500
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46944
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.093
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11209
_reflns_number_gt                9794
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013/1 (Bruker, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+1.9228P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11209
_refine_ls_number_parameters     578
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0614
_refine_ls_wR_factor_gt          0.0589
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.005
_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 0.68797(12) 0.03954(17) 0.65879(13) 0.0306(6) Uani 1 1 d . . . . .
H1A H 0.6537 0.0273 0.6522 0.046 Uiso 1 1 calc R U . . .
H1B H 0.7051 0.0822 0.6912 0.046 Uiso 1 1 calc R U . . .
H1C H 0.7106 -0.0072 0.6753 0.046 Uiso 1 1 calc R U . . .
C2 C 0.66253(10) 0.00585(15) 0.54826(12) 0.0220(5) Uani 1 1 d . . . . .
C3 C 0.64666(11) -0.06827(16) 0.55299(14) 0.0287(6) Uani 1 1 d . . . . .
H3 H 0.6474 -0.0832 0.5915 0.034 Uiso 1 1 calc R U . . .
C4 C 0.62953(12) -0.12124(17) 0.50081(15) 0.0336(7) Uani 1 1 d . . . . .
H4 H 0.6188 -0.1726 0.5039 0.040 Uiso 1 1 calc R U . . .
C5 C 0.62808(11) -0.09925(16) 0.44524(14) 0.0306(6) Uani 1 1 d . . . . .
H5 H 0.6158 -0.1354 0.4096 0.037 Uiso 1 1 calc R U . . .
C6 C 0.64460(10) -0.02379(15) 0.43999(13) 0.0237(5) Uani 1 1 d . . . . .
C7 C 0.66225(10) 0.02967(15) 0.49215(12) 0.0212(5) Uani 1 1 d . . . . .
C8 C 0.64043(10) -0.00640(16) 0.37828(13) 0.0251(6) Uani 1 1 d . . . . .
H8 H 0.6234 -0.0455 0.3448 0.030 Uiso 1 1 calc R U . . .
C9 C 0.64518(10) 0.04989(16) 0.29435(12) 0.0248(6) Uani 1 1 d . . . . .
H9A H 0.6275 -0.0008 0.2742 0.030 Uiso 1 1 calc R U . . .
H9B H 0.6792 0.0502 0.2976 0.030 Uiso 1 1 calc R U . . .
C10 C 0.61042(10) 0.11642(16) 0.24786(12) 0.0241(5) Uani 1 1 d . . . . .
C11 C 0.60146(12) 0.09880(19) 0.17973(13) 0.0338(7) Uani 1 1 d . . . . .
H11A H 0.6356 0.0984 0.1840 0.051 Uiso 1 1 calc R U . . .
H11B H 0.5786 0.1394 0.1479 0.051 Uiso 1 1 calc R U . . .
H11C H 0.5845 0.0474 0.1640 0.051 Uiso 1 1 calc R U . . .
C12 C 0.55724(11) 0.11910(19) 0.24134(14) 0.0322(6) Uani 1 1 d . . . . .
H12A H 0.5382 0.0697 0.2221 0.048 Uiso 1 1 calc R U . . .
H12B H 0.5361 0.1629 0.2124 0.048 Uiso 1 1 calc R U . . .
H12C H 0.5633 0.1264 0.2853 0.048 Uiso 1 1 calc R U . . .
C13 C 0.63846(10) 0.19589(16) 0.26940(12) 0.0234(5) Uani 1 1 d . . . . .
H13A H 0.6749 0.1897 0.2800 0.028 Uiso 1 1 calc R U . . .
H13B H 0.6196 0.2332 0.2318 0.028 Uiso 1 1 calc R U . . .
C14 C 0.61292(11) 0.29105(16) 0.31540(13) 0.0257(6) Uani 1 1 d . . . . .
H14 H 0.5951 0.3102 0.2712 0.031 Uiso 1 1 calc R U . . .
C15 C 0.60446(11) 0.33537(16) 0.35984(13) 0.0280(6) Uani 1 1 d . . . . .
C16 C 0.57363(13) 0.4038(2) 0.33327(16) 0.0438(8) Uani 1 1 d . . . . .
H16 H 0.5616 0.4192 0.2892 0.053 Uiso 1 1 calc R U . . .
C17 C 0.56065(15) 0.4485(2) 0.36929(17) 0.0509(9) Uani 1 1 d . . . . .
H17 H 0.5414 0.4959 0.3513 0.061 Uiso 1 1 calc R U . . .
C18 C 0.57577(13) 0.42403(19) 0.43288(16) 0.0404(7) Uani 1 1 d . . . . .
H18 H 0.5659 0.4538 0.4577 0.048 Uiso 1 1 calc R U . . .
C19 C 0.60524(10) 0.35615(17) 0.45926(13) 0.0259(6) Uani 1 1 d . . . . .
C42 C 0.59743(13) 0.20441(19) 0.69798(16) 0.0377(7) Uani 1 1 d . . . . .
H42 H 0.5800 0.1981 0.7205 0.045 Uiso 1 1 calc R U . . .
C20 C 0.62217(10) 0.31185(16) 0.42520(12) 0.0217(5) Uani 1 1 d . . . . .
C21 C 0.59710(11) 0.36386(18) 0.55253(14) 0.0312(6) Uani 1 1 d . . . . .
H21A H 0.6081 0.4190 0.5613 0.047 Uiso 1 1 calc R U . . .
H21B H 0.6089 0.3373 0.5946 0.047 Uiso 1 1 calc R U . . .
H21C H 0.5584 0.3610 0.5232 0.047 Uiso 1 1 calc R U . . .
C22 C 0.56827(10) 0.14199(16) 0.53316(14) 0.0272(6) Uani 1 1 d . . . . .
C23 C 0.52138(12) 0.10254(19) 0.50911(16) 0.0365(7) Uani 1 1 d . . . . .
H23 H 0.5025 0.0821 0.4652 0.044 Uiso 1 1 calc R U . . .
C24 C 0.50130(13) 0.0924(2) 0.54883(18) 0.0454(8) Uani 1 1 d . . . . .
H24 H 0.4695 0.0638 0.5325 0.054 Uiso 1 1 calc R U . . .
C25 C 0.52751(13) 0.1233(2) 0.61035(18) 0.0449(8) Uani 1 1 d . . . . .
H25 H 0.5134 0.1175 0.6369 0.054 Uiso 1 1 calc R U . . .
C26 C 0.57575(12) 0.16460(18) 0.63625(16) 0.0358(7) Uani 1 1 d . . . . .
C27 C 0.59829(11) 0.17287(16) 0.59850(14) 0.0271(6) Uani 1 1 d . . . . .
C28 C 0.55772(12) 0.1398(2) 0.42667(13) 0.0362(7) Uani 1 1 d . . . . .
H28A H 0.5502 0.0834 0.4195 0.054 Uiso 1 1 calc R U . . .
H28B H 0.5763 0.1563 0.4058 0.054 Uiso 1 1 calc R U . . .
H28C H 0.5244 0.1689 0.4069 0.054 Uiso 1 1 calc R U . . .
C29 C 0.65517(14) 0.3005(2) 0.78172(16) 0.0408(8) Uani 1 1 d . . . . .
H29A H 0.6308 0.2931 0.7966 0.049 Uiso 1 1 calc R U . . .
H29B H 0.6516 0.3555 0.7666 0.049 Uiso 1 1 calc R U . . .
C30 C 0.71192(13) 0.28732(18) 0.84086(15) 0.0351(7) Uani 1 1 d . . . . .
C31 C 0.71812(17) 0.2077(2) 0.87368(19) 0.0508(9) Uani 1 1 d . . . . .
H31A H 0.6947 0.2053 0.8899 0.076 Uiso 1 1 calc R U . . .
H31B H 0.7549 0.2010 0.9111 0.076 Uiso 1 1 calc R U . . .
H31C H 0.7087 0.1658 0.8411 0.076 Uiso 1 1 calc R U . . .
C32 C 0.72371(14) 0.3537(2) 0.89019(16) 0.0440(8) Uani 1 1 d . . . . .
H32A H 0.7235 0.4041 0.8705 0.066 Uiso 1 1 calc R U . . .
H32B H 0.7586 0.3452 0.9311 0.066 Uiso 1 1 calc R U . . .
H32C H 0.6966 0.3542 0.9005 0.066 Uiso 1 1 calc R U . . .
C33 C 0.75064(13) 0.29134(16) 0.81794(14) 0.0314(6) Uani 1 1 d . . . . .
H33A H 0.7874 0.2947 0.8573 0.038 Uiso 1 1 calc R U . . .
H33B H 0.7474 0.2428 0.7934 0.038 Uiso 1 1 calc R U . . .
C34 C 0.73387(10) 0.34716(16) 0.71972(13) 0.0226(5) Uani 1 1 d . . . . .
H34 H 0.7384 0.2952 0.7094 0.027 Uiso 1 1 calc R U . . .
C35 C 0.72076(10) 0.40946(15) 0.67074(12) 0.0218(5) Uani 1 1 d . . . . .
C36 C 0.70575(11) 0.48456(16) 0.67845(13) 0.0278(6) Uani 1 1 d . . . . .
H36 H 0.7029 0.4947 0.7151 0.033 Uiso 1 1 calc R U . . .
C37 C 0.69517(12) 0.54337(17) 0.63412(15) 0.0336(7) Uani 1 1 d . . . . .
H37 H 0.6848 0.5937 0.6401 0.040 Uiso 1 1 calc R U . . .
C38 C 0.69946(11) 0.52995(16) 0.57975(14) 0.0297(6) Uani 1 1 d . . . . .
H38 H 0.6920 0.5706 0.5487 0.036 Uiso 1 1 calc R U . . .
C39 C 0.71479(10) 0.45638(15) 0.57242(12) 0.0212(5) Uani 1 1 d . . . . .
C40 C 0.72365(10) 0.39443(14) 0.61573(12) 0.0201(5) Uani 1 1 d . . . . .
C41 C 0.71170(12) 0.49550(17) 0.47441(14) 0.0312(6) Uani 1 1 d . . . . .
H41A H 0.6742 0.5096 0.4511 0.047 Uiso 1 1 calc R U . . .
H41B H 0.7193 0.4751 0.4425 0.047 Uiso 1 1 calc R U . . .
H41C H 0.7335 0.5421 0.4963 0.047 Uiso 1 1 calc R U . . .
Dy1 Dy 0.68418(2) 0.20562(2) 0.56237(2) 0.01673(4) Uani 1 1 d . . . . .
Dy2 Dy 0.70771(2) 0.17201(2) 0.43587(2) 0.01498(4) Uani 1 1 d . . . . .
N1 N 0.64115(8) 0.22926(13) 0.32745(10) 0.0206(4) Uani 1 1 d . . . . .
N2 N 0.65640(8) 0.05415(13) 0.36228(10) 0.0220(4) Uani 1 1 d . . . . .
N3 N 0.63895(10) 0.24828(16) 0.72548(12) 0.0354(6) Uani 1 1 d D . . . .
H3A H 0.6568(12) 0.246(2) 0.7072(15) 0.043 Uiso 1 1 d D U . . .
N4 N 0.73937(9) 0.35949(14) 0.77520(11) 0.0280(5) Uani 1 1 d . . . . .
N5 N 0.79567(9) 0.13104(13) 0.69666(11) 0.0261(5) Uani 1 1 d . . . . .
O1 O 0.59055(7) 0.15572(12) 0.49735(9) 0.0272(4) Uani 1 1 d . . . . .
O2 O 0.64379(7) 0.20782(11) 0.62071(9) 0.0251(4) Uani 1 1 d . . . . .
O3 O 0.67984(7) 0.06359(10) 0.59622(8) 0.0235(4) Uani 1 1 d . . . . .
O4 O 0.67813(7) 0.10196(10) 0.49132(8) 0.0202(4) Uani 1 1 d . . . . .
O5 O 0.65287(6) 0.24932(10) 0.45503(8) 0.0184(3) Uani 1 1 d . . . . .
O6 O 0.62064(7) 0.32568(11) 0.52073(9) 0.0241(4) Uani 1 1 d . . . . .
O7 O 0.73676(7) 0.32374(9) 0.60340(8) 0.0182(4) Uani 1 1 d . . . . .
O8 O 0.72374(7) 0.43638(10) 0.52339(8) 0.0215(4) Uani 1 1 d . . . . .
O9 O 0.75704(7) 0.17923(11) 0.67285(9) 0.0252(4) Uani 1 1 d . . . . .
O10 O 0.80184(9) 0.09165(12) 0.65793(11) 0.0380(5) Uani 1 1 d . . . . .
O11 O 0.82619(8) 0.12568(14) 0.75732(10) 0.0421(5) Uani 1 1 d . . . . .
O12 O 0.75659(7) 0.20299(9) 0.54931(8) 0.0169(3) Uani 1 1 d . . . . .
H12 H 0.7772 0.1707 0.5781 0.020 Uiso 1 1 d R U . . .
N6 N 0.4952(4) 0.1123(4) 0.7371(4) 0.082(2) Uiso 0.5 1 d D U P A -1
O13 O 0.5419(2) 0.1240(3) 0.7626(3) 0.0565(14) Uiso 0.5 1 d D U P A -1
O14 O 0.4833(4) 0.0478(6) 0.7085(4) 0.140(3) Uiso 0.5 1 d D U P A -1
O15 O 0.4614(3) 0.1606(5) 0.7279(4) 0.094(2) Uiso 0.5 1 d D U P A -1


_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 O3 1.447(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.378(4) . ?
C2 O3 1.383(3) . ?
C2 C7 1.408(3) . ?
C3 C4 1.395(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.410(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.399(4) . ?
C6 C8 1.452(4) . ?
C7 O4 1.326(3) . ?
C8 N2 1.285(3) . ?
C8 H8 0.9500 . ?
C9 N2 1.480(3) . ?
C9 C10 1.533(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C12 1.528(4) . ?
C10 C13 1.529(4) . ?
C10 C11 1.540(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.470(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N1 1.284(3) . ?
C14 C15 1.444(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.408(4) . ?
C15 C20 1.414(4) . ?
C16 C17 1.365(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.400(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(4) . ?
C18 H18 0.9500 . ?
C19 O6 1.386(3) . ?
C19 C20 1.403(4) . ?
C42 N3 1.288(4) . ?
C42 C26 1.425(4) . ?
C42 H42 0.9500 . ?
C20 O5 1.334(3) . ?
C21 O6 1.456(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 O1 1.376(3) . ?
C22 C23 1.377(4) . ?
C22 C27 1.417(4) . ?
C23 C24 1.398(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.346(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.418(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.413(4) . ?
C27 O2 1.313(3) . ?
C28 O1 1.449(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N3 1.462(4) . ?
C29 C30 1.529(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.529(5) . ?
C30 C32 1.533(4) . ?
C30 C33 1.547(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N4 1.463(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 N4 1.271(3) . ?
C34 C35 1.470(4) . ?
C34 H34 0.9500 . ?
C35 C40 1.400(3) . ?
C35 C36 1.404(4) . ?
C36 C37 1.368(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.405(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.381(4) . ?
C38 H38 0.9500 . ?
C39 O8 1.392(3) . ?
C39 C40 1.403(4) . ?
C40 O7 1.351(3) . ?
C41 O8 1.438(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
Dy1 O2 2.3160(18) . ?
Dy1 O5 2.3341(16) . ?
Dy1 O12 2.3786(17) . ?
Dy1 O9 2.3856(18) . ?
Dy1 O4 2.3957(16) . ?
Dy1 O7 2.4138(17) . ?
Dy1 O1 2.5132(18) . ?
Dy1 O3 2.5798(17) . ?
Dy1 O6 2.6005(17) . ?
Dy1 Dy2 3.53817(16) . ?
Dy1 Dy2 3.85898(17) 7_656 ?
Dy2 O4 2.3082(16) . ?
Dy2 O12 2.3247(16) 7_656 ?
Dy2 O7 2.3394(16) 7_656 ?
Dy2 O12 2.3432(16) . ?
Dy2 O5 2.3545(16) . ?
Dy2 N1 2.458(2) . ?
Dy2 O8 2.5364(17) 7_656 ?
Dy2 N2 2.561(2) . ?
Dy2 Dy2 3.8024(2) 7_656 ?
Dy2 Dy1 3.85903(19) 7_656 ?
N3 H3A 0.867(18) . ?
N5 O11 1.230(3) . ?
N5 O10 1.244(3) . ?
N5 O9 1.277(3) . ?
O7 Dy2 2.3395(16) 7_656 ?
O8 Dy2 2.5365(17) 7_656 ?
O12 Dy2 2.3248(16) 7_656 ?
O12 H12 0.8352 . ?
N6 O13 1.209(9) . ?
N6 O15 1.232(9) . ?
N6 O14 1.241(9) . ?

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 C1 H1A 109.5 . . ?
O3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 O3 124.9(2) . . ?
C3 C2 C7 121.7(2) . . ?
O3 C2 C7 113.4(2) . . ?
C2 C3 C4 119.4(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 119.5(2) . . ?
C7 C6 C8 124.2(2) . . ?
C5 C6 C8 116.3(2) . . ?
O4 C7 C6 123.6(2) . . ?
O4 C7 C2 118.1(2) . . ?
C6 C7 C2 118.3(2) . . ?
N2 C8 C6 129.5(2) . . ?
N2 C8 H8 115.3 . . ?
C6 C8 H8 115.3 . . ?
N2 C9 C10 114.8(2) . . ?
N2 C9 H9A 108.6 . . ?
C10 C9 H9A 108.6 . . ?
N2 C9 H9B 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.5 . . ?
C12 C10 C13 111.4(2) . . ?
C12 C10 C9 110.9(2) . . ?
C13 C10 C9 112.2(2) . . ?
C12 C10 C11 109.8(2) . . ?
C13 C10 C11 105.9(2) . . ?
C9 C10 C11 106.4(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C10 113.3(2) . . ?
N1 C13 H13A 108.9 . . ?
C10 C13 H13A 108.9 . . ?
N1 C13 H13B 108.9 . . ?
C10 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
N1 C14 C15 128.9(2) . . ?
N1 C14 H14 115.5 . . ?
C15 C14 H14 115.5 . . ?
C16 C15 C20 119.4(3) . . ?
C16 C15 C14 116.0(2) . . ?
C20 C15 C14 124.4(2) . . ?
C17 C16 C15 121.5(3) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 119.4(3) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 O6 123.9(2) . . ?
C18 C19 C20 122.1(3) . . ?
O6 C19 C20 114.1(2) . . ?
N3 C42 C26 124.9(3) . . ?
N3 C42 H42 117.6 . . ?
C26 C42 H42 117.6 . . ?
O5 C20 C19 119.0(2) . . ?
O5 C20 C15 123.5(2) . . ?
C19 C20 C15 117.6(2) . . ?
O6 C21 H21A 109.5 . . ?
O6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C22 C23 124.5(3) . . ?
O1 C22 C27 113.5(2) . . ?
C23 C22 C27 122.1(3) . . ?
C22 C23 C24 120.5(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 119.4(3) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 121.2(3) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C27 C26 C25 120.7(3) . . ?
C27 C26 C42 121.2(3) . . ?
C25 C26 C42 117.8(3) . . ?
O2 C27 C26 123.5(3) . . ?
O2 C27 C22 120.6(2) . . ?
C26 C27 C22 116.0(3) . . ?
O1 C28 H28A 109.5 . . ?
O1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C30 114.0(3) . . ?
N3 C29 H29A 108.8 . . ?
C30 C29 H29A 108.8 . . ?
N3 C29 H29B 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 C31 111.6(3) . . ?
C29 C30 C32 106.1(3) . . ?
C31 C30 C32 110.0(3) . . ?
C29 C30 C33 110.1(2) . . ?
C31 C30 C33 108.8(3) . . ?
C32 C30 C33 110.2(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C33 C30 111.0(2) . . ?
N4 C33 H33A 109.4 . . ?
C30 C33 H33A 109.4 . . ?
N4 C33 H33B 109.4 . . ?
C30 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
N4 C34 C35 123.1(2) . . ?
N4 C34 H34 118.4 . . ?
C35 C34 H34 118.4 . . ?
C40 C35 C36 119.0(2) . . ?
C40 C35 C34 119.9(2) . . ?
C36 C35 C34 121.0(2) . . ?
C37 C36 C35 121.2(2) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C36 C37 C38 120.5(3) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C39 C38 C37 118.5(3) . . ?
C39 C38 H38 120.8 . . ?
C37 C38 H38 120.8 . . ?
C38 C39 O8 124.5(2) . . ?
C38 C39 C40 121.9(2) . . ?
O8 C39 C40 113.6(2) . . ?
O7 C40 C35 123.4(2) . . ?
O7 C40 C39 117.8(2) . . ?
C35 C40 C39 118.8(2) . . ?
O8 C41 H41A 109.5 . . ?
O8 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O8 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O2 Dy1 O5 129.79(6) . . ?
O2 Dy1 O12 155.88(6) . . ?
O5 Dy1 O12 72.60(6) . . ?
O2 Dy1 O9 78.31(6) . . ?
O5 Dy1 O9 149.26(6) . . ?
O12 Dy1 O9 77.98(6) . . ?
O2 Dy1 O4 125.99(6) . . ?
O5 Dy1 O4 67.55(6) . . ?
O12 Dy1 O4 66.75(6) . . ?
O9 Dy1 O4 108.62(6) . . ?
O2 Dy1 O7 100.76(6) . . ?
O5 Dy1 O7 87.83(6) . . ?
O12 Dy1 O7 67.83(5) . . ?
O9 Dy1 O7 72.79(6) . . ?
O4 Dy1 O7 132.94(6) . . ?
O2 Dy1 O1 66.04(6) . . ?
O5 Dy1 O1 77.64(6) . . ?
O12 Dy1 O1 135.65(6) . . ?
O9 Dy1 O1 131.62(6) . . ?
O4 Dy1 O1 71.84(6) . . ?
O7 Dy1 O1 143.12(6) . . ?
O2 Dy1 O3 71.78(6) . . ?
O5 Dy1 O3 126.12(6) . . ?
O12 Dy1 O3 103.60(5) . . ?
O9 Dy1 O3 69.32(6) . . ?
O4 Dy1 O3 62.46(5) . . ?
O7 Dy1 O3 142.10(6) . . ?
O1 Dy1 O3 69.14(6) . . ?
O2 Dy1 O6 72.34(6) . . ?
O5 Dy1 O6 63.79(5) . . ?
O12 Dy1 O6 120.18(6) . . ?
O9 Dy1 O6 127.71(6) . . ?
O4 Dy1 O6 123.67(6) . . ?
O7 Dy1 O6 71.51(6) . . ?
O1 Dy1 O6 71.65(6) . . ?
O3 Dy1 O6 134.77(6) . . ?
O2 Dy1 Dy2 161.70(5) . . ?
O5 Dy1 Dy2 41.22(4) . . ?
O12 Dy1 Dy2 41.09(4) . . ?
O9 Dy1 Dy2 115.53(4) . . ?
O4 Dy1 Dy2 40.29(4) . . ?
O7 Dy1 Dy2 95.06(4) . . ?
O1 Dy1 Dy2 95.75(4) . . ?
O3 Dy1 Dy2 100.97(4) . . ?
O6 Dy1 Dy2 104.55(4) . . ?
O2 Dy1 Dy2 135.38(4) . 7_656 ?
O5 Dy1 Dy2 70.39(4) . 7_656 ?
O12 Dy1 Dy2 34.41(4) . 7_656 ?
O9 Dy1 Dy2 80.37(4) . 7_656 ?
O4 Dy1 Dy2 97.87(4) . 7_656 ?
O7 Dy1 Dy2 35.08(4) . 7_656 ?
O1 Dy1 Dy2 147.90(4) . 7_656 ?
O3 Dy1 Dy2 133.91(4) . 7_656 ?
O6 Dy1 Dy2 91.23(4) . 7_656 ?
Dy2 Dy1 Dy2 61.685(4) . 7_656 ?
O4 Dy2 O12 132.85(6) . 7_656 ?
O4 Dy2 O7 147.54(6) . 7_656 ?
O12 Dy2 O7 69.97(6) 7_656 7_656 ?
O4 Dy2 O12 68.75(6) . . ?
O12 Dy2 O12 70.91(6) 7_656 . ?
O7 Dy2 O12 109.43(6) 7_656 . ?
O4 Dy2 O5 68.66(6) . . ?
O12 Dy2 O5 77.03(6) 7_656 . ?
O7 Dy2 O5 143.36(6) 7_656 . ?
O12 Dy2 O5 72.88(6) . . ?
O4 Dy2 N1 117.96(7) . . ?
O12 Dy2 N1 80.76(6) 7_656 . ?
O7 Dy2 N1 84.73(6) 7_656 . ?
O12 Dy2 N1 140.61(6) . . ?
O5 Dy2 N1 74.53(6) . . ?
O4 Dy2 O8 83.94(6) . 7_656 ?
O12 Dy2 O8 113.30(6) 7_656 7_656 ?
O7 Dy2 O8 64.08(6) 7_656 7_656 ?
O12 Dy2 O8 81.71(6) . 7_656 ?
O5 Dy2 O8 147.74(5) . 7_656 ?
N1 Dy2 O8 135.82(6) . 7_656 ?
O4 Dy2 N2 73.46(6) . . ?
O12 Dy2 N2 151.40(6) 7_656 . ?
O7 Dy2 N2 92.32(6) 7_656 . ?
O12 Dy2 N2 137.52(6) . . ?
O5 Dy2 N2 110.52(6) . . ?
N1 Dy2 N2 75.23(7) . . ?
O8 Dy2 N2 75.65(6) 7_656 . ?
O4 Dy2 Dy1 42.16(4) . . ?
O12 Dy2 Dy1 90.93(4) 7_656 . ?
O7 Dy2 Dy1 150.85(4) 7_656 . ?
O12 Dy2 Dy1 41.85(4) . . ?
O5 Dy2 Dy1 40.79(4) . . ?
N1 Dy2 Dy1 114.61(5) . . ?
O8 Dy2 Dy1 107.07(4) 7_656 . ?
N2 Dy2 Dy1 113.02(5) . . ?
O4 Dy2 Dy2 101.10(4) . 7_656 ?
O12 Dy2 Dy2 35.62(4) 7_656 7_656 ?
O7 Dy2 Dy2 89.74(4) 7_656 7_656 ?
O12 Dy2 Dy2 35.29(4) . 7_656 ?
O5 Dy2 Dy2 71.41(4) . 7_656 ?
N1 Dy2 Dy2 112.21(5) . 7_656 ?
O8 Dy2 Dy2 98.80(4) 7_656 7_656 ?
N2 Dy2 Dy2 172.44(5) . 7_656 ?
Dy1 Dy2 Dy2 63.311(4) . 7_656 ?
O4 Dy2 Dy1 150.37(4) . 7_656 ?
O12 Dy2 Dy1 35.33(4) 7_656 7_656 ?
O7 Dy2 Dy1 36.37(4) 7_656 7_656 ?
O12 Dy2 Dy1 83.04(4) . 7_656 ?
O5 Dy2 Dy1 112.34(4) . 7_656 ?
N1 Dy2 Dy1 89.47(5) . 7_656 ?
O8 Dy2 Dy1 83.20(4) 7_656 7_656 ?
N2 Dy2 Dy1 128.19(5) . 7_656 ?
Dy1 Dy2 Dy1 118.315(4) . 7_656 ?
Dy2 Dy2 Dy1 55.004(3) 7_656 7_656 ?
C14 N1 C13 114.8(2) . . ?
C14 N1 Dy2 128.27(17) . . ?
C13 N1 Dy2 116.24(16) . . ?
C8 N2 C9 113.4(2) . . ?
C8 N2 Dy2 127.33(17) . . ?
C9 N2 Dy2 119.17(15) . . ?
C42 N3 C29 124.4(3) . . ?
C42 N3 H3A 115(2) . . ?
C29 N3 H3A 121(2) . . ?
C34 N4 C33 117.0(2) . . ?
O11 N5 O10 121.8(2) . . ?
O11 N5 O9 119.0(2) . . ?
O10 N5 O9 119.2(2) . . ?
C22 O1 C28 116.7(2) . . ?
C22 O1 Dy1 116.07(15) . . ?
C28 O1 Dy1 127.20(16) . . ?
C27 O2 Dy1 122.00(16) . . ?
C2 O3 C1 116.0(2) . . ?
C2 O3 Dy1 117.69(14) . . ?
C1 O3 Dy1 125.88(15) . . ?
C7 O4 Dy2 138.41(15) . . ?
C7 O4 Dy1 124.04(14) . . ?
Dy2 O4 Dy1 97.54(6) . . ?
C20 O5 Dy1 126.14(15) . . ?
C20 O5 Dy2 134.25(15) . . ?
Dy1 O5 Dy2 97.99(6) . . ?
C19 O6 C21 114.9(2) . . ?
C19 O6 Dy1 116.70(14) . . ?
C21 O6 Dy1 128.33(16) . . ?
C40 O7 Dy2 115.12(14) . 7_656 ?
C40 O7 Dy1 128.76(14) . . ?
Dy2 O7 Dy1 108.54(6) 7_656 . ?
C39 O8 C41 116.47(19) . . ?
C39 O8 Dy2 110.43(14) . 7_656 ?
C41 O8 Dy2 127.70(15) . 7_656 ?
N5 O9 Dy1 132.66(15) . . ?
Dy2 O12 Dy2 109.09(6) 7_656 . ?
Dy2 O12 Dy1 110.26(6) 7_656 . ?
Dy2 O12 Dy1 97.06(6) . . ?
Dy2 O12 H12 113.9 7_656 . ?
Dy2 O12 H12 121.7 . . ?
Dy1 O12 H12 102.9 . . ?
O13 N6 O15 127.2(8) . . ?
O13 N6 O14 109.2(8) . . ?
O15 N6 O14 122.1(9) . . ?

_refine_diff_density_max         1.478
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.084



####################################################################### 
# 
# 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_5-YbZn
_database_code_depnum_ccdc_archive 'CCDC 2160277'
loop_
_audit_author_name
_audit_author_address
'Guo Peng'
;Nanjing Tech University
China
;
_audit_update_record             
;
2022-07-10 deposited with the CCDC.	2022-07-25 downloaded from the CCDC.
;
_audit_creation_date             2020-12-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H26 N5 O14 Yb Zn, 2(C2 H3 N)'
_chemical_formula_sum            'C25 H32 N7 O14 Yb Zn'
_chemical_formula_weight         892.98
_chemical_melting_point          ?
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1368(5)
_cell_length_b                   13.0737(8)
_cell_length_c                   14.5753(8)
_cell_angle_alpha                73.361(2)
_cell_angle_beta                 88.269(2)
_cell_angle_gamma                84.129(2)
_cell_volume                     1659.39(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7393
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.90
_shelx_estimated_absorpt_T_max   0.715
_shelx_estimated_absorpt_T_min   0.672
_exptl_absorpt_coefficient_mu    3.599
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13843
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.384
_diffrn_reflns_theta_min         2.909
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5059
_reflns_number_total             6013
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       APEX3
_computing_data_collection       APEX3
_computing_data_reduction        APEX3
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.111
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.00122(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         6013
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0046P)²+2.6905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0533
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Riding coordinates:
 O5(H5A,H5B)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C14(H14), C16(H16), C17(H17), C18(H18)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.3672(5) 0.9273(4) -0.0582(3) 0.0357(12) Uani 1 1 d . . . . .
H1A H 0.290660 0.951676 -0.107489 0.054 Uiso 1 1 calc R U . . .
H1B H 0.433757 0.869799 -0.071895 0.054 Uiso 1 1 calc R U . . .
H1C H 0.422975 0.987413 -0.058011 0.054 Uiso 1 1 calc R U . . .
C2 C 0.2007(4) 0.9597(3) 0.0653(3) 0.0205(10) Uani 1 1 d . . . . .
C3 C 0.1628(5) 1.0640(3) 0.0132(3) 0.0276(11) Uani 1 1 d . . . . .
H3 H 0.203865 1.091934 -0.048462 0.033 Uiso 1 1 calc R U . . .
C4 C 0.0631(5) 1.1287(4) 0.0522(3) 0.0317(12) Uani 1 1 d . . . . .
H4 H 0.036666 1.201145 0.016840 0.038 Uiso 1 1 calc R U . . .
C5 C 0.0029(5) 1.0881(3) 0.1413(3) 0.0294(11) Uani 1 1 d . . . . .
H5 H -0.064068 1.133078 0.167210 0.035 Uiso 1 1 calc R U . . .
C6 C 0.0396(5) 0.9802(3) 0.1946(3) 0.0199(9) Uani 1 1 d . . . . .
C7 C 0.1411(4) 0.9151(3) 0.1568(3) 0.0175(9) Uani 1 1 d . . . . .
C8 C -0.0288(4) 0.9438(3) 0.2879(3) 0.0209(9) Uani 1 1 d . . . . .
H8 H -0.092350 0.995816 0.307533 0.025 Uiso 1 1 calc R U . . .
C9 C -0.0916(5) 0.8338(4) 0.4381(3) 0.0259(10) Uani 1 1 d . . . . .
H9A H -0.167872 0.784316 0.440974 0.031 Uiso 1 1 calc R U . . .
H9B H -0.141971 0.903368 0.441423 0.031 Uiso 1 1 calc R U . . .
C10 C 0.0115(5) 0.7875(4) 0.5254(3) 0.0276(10) Uani 1 1 d . . . . .
C11 C 0.1489(5) 0.8472(4) 0.5131(3) 0.0362(12) Uani 1 1 d . . . . .
H11A H 0.207316 0.822020 0.572037 0.054 Uiso 1 1 calc R U . . .
H11B H 0.120047 0.924326 0.499716 0.054 Uiso 1 1 calc R U . . .
H11C H 0.207708 0.833628 0.459707 0.054 Uiso 1 1 calc R U . . .
C12 C -0.0763(6) 0.8032(4) 0.6130(3) 0.0447(14) Uani 1 1 d . . . . .
H12A H -0.165516 0.765868 0.620094 0.067 Uiso 1 1 calc R U . . .
H12B H -0.103538 0.879857 0.604009 0.067 Uiso 1 1 calc R U . . .
H12C H -0.015678 0.773715 0.670663 0.067 Uiso 1 1 calc R U . . .
C13 C 0.0511(5) 0.6666(4) 0.5444(3) 0.0286(11) Uani 1 1 d . . . . .
H13A H 0.105975 0.639304 0.605478 0.034 Uiso 1 1 calc R U . . .
H13B H -0.041117 0.631290 0.552544 0.034 Uiso 1 1 calc R U . . .
C14 C 0.2243(5) 0.5467(3) 0.4970(3) 0.0202(10) Uani 1 1 d . . . . .
H14 H 0.227018 0.513719 0.564155 0.024 Uiso 1 1 calc R U . . .
C15 C 0.3149(4) 0.4917(3) 0.4398(3) 0.0191(9) Uani 1 1 d . . . . .
C16 C 0.3828(5) 0.3888(3) 0.4869(3) 0.0277(11) Uani 1 1 d . . . . .
H16 H 0.365942 0.359246 0.553431 0.033 Uiso 1 1 calc R U . . .
C17 C 0.4725(5) 0.3304(4) 0.4391(3) 0.0342(12) Uani 1 1 d . . . . .
H17 H 0.513752 0.260176 0.471788 0.041 Uiso 1 1 calc R U . . .
C18 C 0.5028(5) 0.3750(3) 0.3419(3) 0.0290(11) Uani 1 1 d . . . . .
H18 H 0.566753 0.335807 0.308576 0.035 Uiso 1 1 calc R U . . .
C19 C 0.4397(4) 0.4755(3) 0.2950(3) 0.0207(9) Uani 1 1 d . . . . .
C20 C 0.3427(4) 0.5344(3) 0.3426(3) 0.0169(9) Uani 1 1 d . . . . .
C21 C 0.5548(5) 0.4712(3) 0.1451(3) 0.0270(10) Uani 1 1 d . . . . .
H21A H 0.654341 0.455445 0.172061 0.040 Uiso 1 1 calc R U . . .
H21B H 0.558714 0.514756 0.078238 0.040 Uiso 1 1 calc R U . . .
H21C H 0.513907 0.403812 0.148234 0.040 Uiso 1 1 calc R U . . .
C22 C 0.5369(9) 0.1146(5) 0.2758(5) 0.068(2) Uani 1 1 d . . . . .
C23 C 0.3922(8) 0.0858(6) 0.2646(5) 0.086(2) Uani 1 1 d . . . . .
H23A H 0.332725 0.148181 0.224213 0.129 Uiso 1 1 calc R U . . .
H23B H 0.345541 0.062065 0.327513 0.129 Uiso 1 1 calc R U . . .
H23C H 0.399688 0.027485 0.234283 0.129 Uiso 1 1 calc R U . . .
C24 C 0.8212(6) 0.6175(4) 0.8852(4) 0.0403(13) Uani 1 1 d . . . . .
C25 C 0.9350(6) 0.5668(4) 0.8364(3) 0.0425(13) Uani 1 1 d . . . . .
H25A H 1.011535 0.615384 0.813298 0.064 Uiso 1 1 calc R U . . .
H25B H 0.891752 0.550774 0.781917 0.064 Uiso 1 1 calc R U . . .
H25C H 0.978319 0.500064 0.880917 0.064 Uiso 1 1 calc R U . . .
N1 N 0.2364(4) 0.6573(3) 0.0146(3) 0.0295(9) Uani 1 1 d . . . . .
N2 N 0.5577(4) 0.8107(3) 0.2624(2) 0.0286(9) Uani 1 1 d . . . . .
N3 N -0.1276(4) 0.6357(3) 0.2422(3) 0.0306(9) Uani 1 1 d . . . . .
N4 N -0.0132(4) 0.8496(3) 0.3467(2) 0.0202(8) Uani 1 1 d . . . . .
N5 N 0.1403(4) 0.6349(3) 0.4686(2) 0.0188(8) Uani 1 1 d . . . . .
N6 N 0.6537(8) 0.1396(5) 0.2819(4) 0.085(2) Uani 1 1 d . . . . .
N7 N 0.7328(5) 0.6574(4) 0.9230(3) 0.0571(14) Uani 1 1 d . . . . .
O1 O 0.2994(3) 0.8875(2) 0.03469(17) 0.0221(7) Uani 1 1 d . . . . .
O2 O 0.1877(3) 0.8139(2) 0.20277(18) 0.0198(6) Uani 1 1 d . . . . .
O3 O 0.2845(3) 0.6307(2) 0.29092(18) 0.0205(6) Uani 1 1 d . . . . .
O4 O 0.4625(3) 0.5294(2) 0.19953(18) 0.0230(7) Uani 1 1 d . . . . .
O5 O 0.6079(3) 0.7314(2) 0.07687(18) 0.0274(7) Uani 1 1 d . . . . .
H5A H 0.640923 0.710377 0.029516 0.041 Uiso 1 1 d R U . . .
H5B H 0.678953 0.724557 0.115146 0.041 Uiso 1 1 d R U . . .
O6 O 0.3709(3) 0.6766(2) 0.0056(2) 0.0294(7) Uani 1 1 d . . . . .
O7 O 0.1743(3) 0.6638(2) 0.0916(2) 0.0278(7) Uani 1 1 d . . . . .
O8 O 0.1723(4) 0.6343(3) -0.0476(2) 0.0464(10) Uani 1 1 d . . . . .
O9 O 0.4828(3) 0.8692(2) 0.1904(2) 0.0304(8) Uani 1 1 d . . . . .
O10 O 0.5595(3) 0.7102(2) 0.27682(19) 0.0273(7) Uani 1 1 d . . . . .
O11 O 0.6233(4) 0.8498(3) 0.3134(2) 0.0492(10) Uani 1 1 d . . . . .
O12 O -0.0400(3) 0.6116(2) 0.3134(2) 0.0285(7) Uani 1 1 d . . . . .
O13 O -0.1975(4) 0.5643(3) 0.2310(3) 0.0526(11) Uani 1 1 d . . . . .
O14 O -0.1391(3) 0.7280(3) 0.1882(2) 0.0387(9) Uani 1 1 d . . . . .
Yb1 Yb 0.38194(2) 0.72188(2) 0.15309(2) 0.01830(7) Uani 1 1 d . . . . .
Zn1 Zn 0.10163(5) 0.71668(4) 0.32405(3) 0.01609(11) 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 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 O1 1.449(5) . ?
C2 C3 1.372(5) . ?
C2 C7 1.411(5) . ?
C2 O1 1.395(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.414(5) . ?
C6 C7 1.401(6) . ?
C6 C8 1.451(6) . ?
C7 O2 1.332(4) . ?
C8 H8 0.9500 . ?
C8 N4 1.280(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.545(6) . ?
C9 N4 1.465(5) . ?
C10 C11 1.525(6) . ?
C10 C12 1.539(6) . ?
C10 C13 1.530(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 N5 1.482(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.441(6) . ?
C14 N5 1.286(5) . ?
C15 C16 1.411(5) . ?
C15 C20 1.393(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.372(6) . ?
C19 C20 1.409(6) . ?
C19 O4 1.389(5) . ?
C20 O3 1.334(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 O4 1.447(5) . ?
C22 C23 1.438(10) . ?
C22 N6 1.160(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.453(8) . ?
C24 N7 1.132(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
N1 O6 1.275(4) . ?
N1 O7 1.263(4) . ?
N1 O8 1.217(4) . ?
N2 O9 1.277(4) . ?
N2 O10 1.268(4) . ?
N2 O11 1.216(4) . ?
N3 O12 1.276(4) . ?
N3 O13 1.234(5) . ?
N3 O14 1.233(5) . ?
N4 Zn1 2.041(4) . ?
N5 Zn1 2.094(3) . ?
O1 Yb1 2.416(3) . ?
O2 Yb1 2.260(3) . ?
O2 Zn1 2.048(2) . ?
O3 Yb1 2.233(3) . ?
O3 Zn1 2.041(3) . ?
O4 Yb1 2.451(3) . ?
O5 H5A 0.8500 . ?
O5 H5B 0.8500 . ?
O5 Yb1 2.312(3) . ?
O6 Yb1 2.394(3) . ?
O7 Yb1 2.402(3) . ?
O9 Yb1 2.419(3) . ?
O10 Yb1 2.424(3) . ?
O12 Zn1 2.021(3) . ?
Yb1 H5B 2.7548 . ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
C3 C2 C7 122.1(4) . . ?
C3 C2 O1 124.6(4) . . ?
O1 C2 C7 113.3(3) . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(4) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(5) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C8 117.1(4) . . ?
C7 C6 C5 119.3(4) . . ?
C7 C6 C8 123.5(4) . . ?
C6 C7 C2 118.3(4) . . ?
O2 C7 C2 117.6(4) . . ?
O2 C7 C6 124.1(3) . . ?
C6 C8 H8 116.3 . . ?
N4 C8 C6 127.4(4) . . ?
N4 C8 H8 116.3 . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
N4 C9 H9A 109.0 . . ?
N4 C9 H9B 109.0 . . ?
N4 C9 C10 112.7(3) . . ?
C11 C10 C9 110.9(3) . . ?
C11 C10 C12 109.6(4) . . ?
C11 C10 C13 111.4(4) . . ?
C12 C10 C9 106.4(4) . . ?
C13 C10 C9 111.7(3) . . ?
C13 C10 C12 106.7(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 108.5 . . ?
C10 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
N5 C13 C10 115.0(3) . . ?
N5 C13 H13A 108.5 . . ?
N5 C13 H13B 108.5 . . ?
C15 C14 H14 115.9 . . ?
N5 C14 H14 115.9 . . ?
N5 C14 C15 128.2(4) . . ?
C16 C15 C14 117.3(4) . . ?
C20 C15 C14 124.5(4) . . ?
C20 C15 C16 118.3(4) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.8(4) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(4) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.5(4) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 121.2(4) . . ?
C18 C19 O4 125.3(4) . . ?
O4 C19 C20 113.5(3) . . ?
C15 C20 C19 119.5(4) . . ?
O3 C20 C15 123.4(4) . . ?
O3 C20 C19 117.1(3) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
N6 C22 C23 177.9(8) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N7 C24 C25 179.7(7) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O7 N1 O6 116.0(3) . . ?
O8 N1 O6 121.7(4) . . ?
O8 N1 O7 122.3(4) . . ?
O10 N2 O9 115.9(3) . . ?
O11 N2 O9 121.5(4) . . ?
O11 N2 O10 122.6(4) . . ?
O13 N3 O12 117.6(4) . . ?
O14 N3 O12 119.3(3) . . ?
O14 N3 O13 123.1(4) . . ?
C8 N4 C9 116.9(4) . . ?
C8 N4 Zn1 126.8(3) . . ?
C9 N4 Zn1 116.2(3) . . ?
C13 N5 Zn1 120.4(3) . . ?
C14 N5 C13 115.4(3) . . ?
C14 N5 Zn1 123.4(3) . . ?
C1 O1 Yb1 124.8(3) . . ?
C2 O1 C1 116.8(3) . . ?
C2 O1 Yb1 117.0(2) . . ?
C7 O2 Yb1 123.0(2) . . ?
C7 O2 Zn1 127.9(3) . . ?
Zn1 O2 Yb1 109.10(11) . . ?
C20 O3 Yb1 123.0(2) . . ?
C20 O3 Zn1 126.7(2) . . ?
Zn1 O3 Yb1 110.37(11) . . ?
C19 O4 C21 116.3(3) . . ?
C19 O4 Yb1 115.2(2) . . ?
C21 O4 Yb1 127.3(2) . . ?
H5A O5 H5B 107.7 . . ?
Yb1 O5 H5A 131.9 . . ?
Yb1 O5 H5B 112.8 . . ?
N1 O6 Yb1 95.3(2) . . ?
N1 O7 Yb1 95.3(2) . . ?
N2 O9 Yb1 95.4(2) . . ?
N2 O10 Yb1 95.4(2) . . ?
N3 O12 Zn1 119.6(2) . . ?
O1 Yb1 O4 151.49(9) . . ?
O1 Yb1 H5B 97.8 . . ?
O1 Yb1 O9 70.86(9) . . ?
O1 Yb1 O10 123.44(9) . . ?
O2 Yb1 O1 66.95(9) . . ?
O2 Yb1 O4 130.61(9) . . ?
O2 Yb1 O5 146.14(10) . . ?
O2 Yb1 H5B 142.5 . . ?
O2 Yb1 O6 120.48(10) . . ?
O2 Yb1 O7 76.68(10) . . ?
O2 Yb1 O9 74.97(10) . . ?
O2 Yb1 O10 100.53(10) . . ?
O3 Yb1 O1 132.52(10) . . ?
O3 Yb1 O2 66.34(9) . . ?
O3 Yb1 O4 66.40(10) . . ?
O3 Yb1 O5 138.64(10) . . ?
O3 Yb1 H5B 124.8 . . ?
O3 Yb1 O6 124.28(10) . . ?
O3 Yb1 O7 80.64(10) . . ?
O3 Yb1 O9 104.44(10) . . ?
O3 Yb1 O10 73.65(9) . . ?
O4 Yb1 H5B 79.0 . . ?
O5 Yb1 O1 87.47(10) . . ?
O5 Yb1 O4 82.16(10) . . ?
O5 Yb1 H5B 16.5 . . ?
O5 Yb1 O6 69.26(10) . . ?
O5 Yb1 O7 122.50(10) . . ?
O5 Yb1 O9 75.86(11) . . ?
O5 Yb1 O10 74.63(10) . . ?
O6 Yb1 O1 74.54(10) . . ?
O6 Yb1 O4 76.95(10) . . ?
O6 Yb1 H5B 84.5 . . ?
O6 Yb1 O7 53.33(10) . . ?
O6 Yb1 O9 131.23(10) . . ?
O6 Yb1 O10 138.82(10) . . ?
O7 Yb1 O1 80.97(9) . . ?
O7 Yb1 O4 82.41(10) . . ?
O7 Yb1 H5B 136.9 . . ?
O7 Yb1 O9 145.96(10) . . ?
O7 Yb1 O10 152.74(10) . . ?
O9 Yb1 O4 130.88(9) . . ?
O9 Yb1 H5B 67.6 . . ?
O9 Yb1 O10 52.92(9) . . ?
O10 Yb1 O4 79.18(9) . . ?
O10 Yb1 H5B 58.1 . . ?
N4 Zn1 N5 96.35(13) . . ?
N4 Zn1 O2 88.50(12) . . ?
N4 Zn1 O3 154.59(12) . . ?
O2 Zn1 N5 144.88(11) . . ?
O3 Zn1 N5 88.36(12) . . ?
O3 Zn1 O2 73.91(10) . . ?
O12 Zn1 N4 109.53(13) . . ?
O12 Zn1 N5 91.19(12) . . ?
O12 Zn1 O2 119.93(11) . . ?
O12 Zn1 O3 95.27(12) . . ?

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
C2 C3 C4 C5 -0.4(6) . . . . ?
C2 C7 O2 Yb1 10.7(4) . . . . ?
C2 C7 O2 Zn1 -168.7(2) . . . . ?
C3 C2 C7 C6 0.4(6) . . . . ?
C3 C2 C7 O2 -178.2(3) . . . . ?
C3 C2 O1 C1 0.9(5) . . . . ?
C3 C2 O1 Yb1 167.9(3) . . . . ?
C3 C4 C5 C6 -0.6(6) . . . . ?
C4 C5 C6 C7 1.5(6) . . . . ?
C4 C5 C6 C8 180.0(4) . . . . ?
C5 C6 C7 C2 -1.4(5) . . . . ?
C5 C6 C7 O2 177.1(3) . . . . ?
C5 C6 C8 N4 178.6(4) . . . . ?
C6 C7 O2 Yb1 -167.8(3) . . . . ?
C6 C7 O2 Zn1 12.8(5) . . . . ?
C6 C8 N4 C9 178.4(4) . . . . ?
C6 C8 N4 Zn1 -4.9(6) . . . . ?
C7 C2 C3 C4 0.5(6) . . . . ?
C7 C2 O1 C1 -179.2(3) . . . . ?
C7 C2 O1 Yb1 -12.1(4) . . . . ?
C7 C6 C8 N4 -3.0(6) . . . . ?
C8 C6 C7 C2 -179.8(4) . . . . ?
C8 C6 C7 O2 -1.2(6) . . . . ?
C9 C10 C13 N5 65.7(5) . . . . ?
C10 C9 N4 C8 -124.9(4) . . . . ?
C10 C9 N4 Zn1 58.1(4) . . . . ?
C10 C13 N5 C14 151.9(4) . . . . ?
C10 C13 N5 Zn1 -37.8(5) . . . . ?
C11 C10 C13 N5 -58.9(5) . . . . ?
C12 C10 C13 N5 -178.4(4) . . . . ?
C14 C15 C16 C17 -179.2(4) . . . . ?
C14 C15 C20 C19 176.5(4) . . . . ?
C14 C15 C20 O3 -1.9(6) . . . . ?
C15 C14 N5 C13 175.1(4) . . . . ?
C15 C14 N5 Zn1 5.1(6) . . . . ?
C15 C16 C17 C18 2.6(7) . . . . ?
C15 C20 O3 Yb1 158.8(3) . . . . ?
C15 C20 O3 Zn1 -20.2(5) . . . . ?
C16 C15 C20 C19 -1.6(6) . . . . ?
C16 C15 C20 O3 180.0(3) . . . . ?
C16 C17 C18 C19 -1.5(7) . . . . ?
C17 C18 C19 C20 -1.0(6) . . . . ?
C17 C18 C19 O4 178.8(4) . . . . ?
C18 C19 C20 C15 2.6(6) . . . . ?
C18 C19 C20 O3 -178.9(3) . . . . ?
C18 C19 O4 C21 3.3(6) . . . . ?
C18 C19 O4 Yb1 -165.2(3) . . . . ?
C19 C20 O3 Yb1 -19.7(4) . . . . ?
C19 C20 O3 Zn1 161.3(3) . . . . ?
C20 C15 C16 C17 -1.0(6) . . . . ?
C20 C19 O4 C21 -176.8(3) . . . . ?
C20 C19 O4 Yb1 14.7(4) . . . . ?
N4 C9 C10 C11 46.4(5) . . . . ?
N4 C9 C10 C12 165.5(4) . . . . ?
N4 C9 C10 C13 -78.4(4) . . . . ?
N5 C14 C15 C16 -172.1(4) . . . . ?
N5 C14 C15 C20 9.8(7) . . . . ?
O1 C2 C3 C4 -179.6(4) . . . . ?
O1 C2 C7 C6 -179.5(3) . . . . ?
O1 C2 C7 O2 1.8(5) . . . . ?
O4 C19 C20 C15 -177.3(3) . . . . ?
O4 C19 C20 O3 1.3(5) . . . . ?
O6 N1 O7 Yb1 3.3(4) . . . . ?
O7 N1 O6 Yb1 -3.3(4) . . . . ?
O8 N1 O6 Yb1 176.6(4) . . . . ?
O8 N1 O7 Yb1 -176.6(4) . . . . ?
O9 N2 O10 Yb1 -6.1(4) . . . . ?
O10 N2 O9 Yb1 6.1(4) . . . . ?
O11 N2 O9 Yb1 -174.0(4) . . . . ?
O11 N2 O10 Yb1 174.0(4) . . . . ?
O13 N3 O12 Zn1 170.1(3) . . . . ?
O14 N3 O12 Zn1 -10.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4-ErZn
_database_code_depnum_ccdc_archive 'CCDC 2160276'
loop_
_audit_author_name
_audit_author_address
'Guo Peng'
;Nanjing Tech University
China
;
_audit_update_record             
;
2022-07-10 deposited with the CCDC.	2022-07-25 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            'C25 H32 Er N7 O14 Zn'
_chemical_formula_weight         887.20

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1607(4)
_cell_length_b                   13.0748(7)
_cell_length_c                   14.5902(7)
_cell_angle_alpha                73.561(2)
_cell_angle_beta                 88.3920(10)
_cell_angle_gamma                84.147(2)
_cell_volume                     1667.36(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6546
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      25.35

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_F_000             882
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    3.294
_shelx_estimated_absorpt_T_min   0.505
_shelx_estimated_absorpt_T_max   0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5915
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14035
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.909
_diffrn_reflns_theta_max         25.385
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             6056
_reflns_number_gt                4934
_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       APEX3
_computing_cell_refinement       APEX3
_computing_data_reduction        APEX3
_computing_structure_solution    'SHELXS-2013/1 (Bruker, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0144P)²+2.1912P] 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         6056
_refine_ls_number_parameters     439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0621
_refine_ls_wR_factor_gt          0.0569
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8639(5) 0.4296(5) 0.4428(3) 0.0355(13) Uani 1 1 d . . . . .
H1A H 0.7877 0.4558 0.3936 0.053 Uiso 1 1 calc R U . . .
H1B H 0.9291 0.3722 0.4279 0.053 Uiso 1 1 calc R U . . .
H1C H 0.9209 0.4885 0.4445 0.053 Uiso 1 1 calc R U . . .
C2 C 0.6988(5) 0.4607(4) 0.5666(3) 0.0208(10) Uani 1 1 d . . . . .
C3 C 0.6600(5) 0.5641(4) 0.5151(3) 0.0283(12) Uani 1 1 d . . . . .
H3 H 0.6997 0.5917 0.4531 0.034 Uiso 1 1 calc R U . . .
C4 C 0.5614(5) 0.6292(4) 0.5539(3) 0.0326(13) Uani 1 1 d . . . . .
H4 H 0.5357 0.7018 0.5192 0.039 Uiso 1 1 calc R U . . .
C5 C 0.5022(5) 0.5882(4) 0.6419(3) 0.0293(12) Uani 1 1 d . . . . .
H5 H 0.4350 0.6330 0.6677 0.035 Uiso 1 1 calc R U . . .
C6 C 0.5386(5) 0.4808(4) 0.6954(3) 0.0209(11) Uani 1 1 d . . . . .
C7 C 0.6403(5) 0.4150(4) 0.6581(3) 0.0198(10) Uani 1 1 d . . . . .
C8 C 0.4712(5) 0.4433(4) 0.7885(3) 0.0232(11) Uani 1 1 d . . . . .
H8 H 0.4081 0.4952 0.8086 0.028 Uiso 1 1 calc R U . . .
C9 C 0.4081(5) 0.3323(4) 0.9391(3) 0.0273(12) Uani 1 1 d . . . . .
H9A H 0.3332 0.2820 0.9421 0.033 Uiso 1 1 calc R U . . .
H9B H 0.3565 0.4015 0.9425 0.033 Uiso 1 1 calc R U . . .
C10 C 0.5114(5) 0.2875(4) 1.0260(3) 0.0265(11) Uani 1 1 d . . . . .
C11 C 0.6486(5) 0.3470(4) 1.0136(4) 0.0365(13) Uani 1 1 d . . . . .
H11A H 0.7069 0.3223 1.0725 0.055 Uiso 1 1 calc R U . . .
H11B H 0.6200 0.4241 0.9998 0.055 Uiso 1 1 calc R U . . .
H11C H 0.7072 0.3328 0.9605 0.055 Uiso 1 1 calc R U . . .
C12 C 0.4232(6) 0.3023(5) 1.1134(3) 0.0429(15) Uani 1 1 d . . . . .
H12A H 0.3332 0.2664 1.1188 0.064 Uiso 1 1 calc R U . . .
H12B H 0.3976 0.3789 1.1057 0.064 Uiso 1 1 calc R U . . .
H12C H 0.4824 0.2711 1.1713 0.064 Uiso 1 1 calc R U . . .
C13 C 0.5518(5) 0.1670(4) 1.0444(3) 0.0286(12) Uani 1 1 d . . . . .
H13A H 0.6067 0.1398 1.1054 0.034 Uiso 1 1 calc R U . . .
H13B H 0.4600 0.1314 1.0524 0.034 Uiso 1 1 calc R U . . .
C14 C 0.7244(5) 0.0473(4) 0.9970(3) 0.0199(10) Uani 1 1 d . . . . .
H14 H 0.7273 0.0148 1.0640 0.024 Uiso 1 1 calc R U . . .
C15 C 0.8150(5) -0.0088(4) 0.9400(3) 0.0198(10) Uani 1 1 d . . . . .
C16 C 0.8824(5) -0.1107(4) 0.9872(3) 0.0287(12) Uani 1 1 d . . . . .
H16 H 0.8651 -0.1400 1.0535 0.034 Uiso 1 1 calc R U . . .
C17 C 0.9730(5) -0.1692(4) 0.9395(4) 0.0341(13) Uani 1 1 d . . . . .
H17 H 1.0152 -0.2391 0.9721 0.041 Uiso 1 1 calc R U . . .
C18 C 1.0020(5) -0.1248(4) 0.8431(3) 0.0286(12) Uani 1 1 d . . . . .
H18 H 1.0658 -0.1642 0.8100 0.034 Uiso 1 1 calc R U . . .
C19 C 0.9393(5) -0.0248(4) 0.7953(3) 0.0217(11) Uani 1 1 d . . . . .
C20 C 0.8419(4) 0.0346(4) 0.8428(3) 0.0190(10) Uani 1 1 d . . . . .
C21 C 1.0539(5) -0.0297(4) 0.6457(3) 0.0280(12) Uani 1 1 d . . . . .
H21A H 1.1537 -0.0447 0.6720 0.042 Uiso 1 1 calc R U . . .
H21B H 1.0566 0.0132 0.5788 0.042 Uiso 1 1 calc R U . . .
H21C H 1.0135 -0.0974 0.6496 0.042 Uiso 1 1 calc R U . . .
C22 C 0.3235(6) 0.1154(5) 0.3850(4) 0.0377(14) Uani 1 1 d . . . . .
C23 C 0.4364(6) 0.0652(5) 0.3352(4) 0.0406(14) Uani 1 1 d . . . . .
H23A H 0.4825 -0.0003 0.3796 0.061 Uiso 1 1 calc R U . . .
H23B H 0.5108 0.1148 0.3103 0.061 Uiso 1 1 calc R U . . .
H23C H 0.3919 0.0473 0.2821 0.061 Uiso 1 1 calc R U . . .
C24 C -0.0363(10) 0.3831(6) 0.2269(5) 0.070(2) Uani 1 1 d . . . . .
C25 C 0.1082(8) 0.4117(7) 0.2384(6) 0.086(3) Uani 1 1 d . . . . .
H25A H 0.1015 0.4663 0.2729 0.129 Uiso 1 1 calc R U . . .
H25B H 0.1520 0.4401 0.1754 0.129 Uiso 1 1 calc R U . . .
H25C H 0.1696 0.3480 0.2747 0.129 Uiso 1 1 calc R U . . .
Er1 Er 0.88215(2) 0.22215(2) 0.65270(2) 0.01900(7) Uani 1 1 d . . . . .
N1 N 0.7366(4) 0.1575(3) 0.5124(3) 0.0296(10) Uani 1 1 d . . . . .
N2 N 1.0588(4) 0.3126(4) 0.7618(3) 0.0292(10) Uani 1 1 d . . . . .
N3 N 0.3712(4) 0.1356(4) 0.7430(3) 0.0320(11) Uani 1 1 d . . . . .
N4 N 0.4860(4) 0.3488(3) 0.8473(2) 0.0196(9) Uani 1 1 d . . . . .
N5 N 0.6409(4) 0.1350(3) 0.9687(2) 0.0183(8) Uani 1 1 d . . . . .
N6 N 0.2359(5) 0.1540(5) 0.4233(4) 0.0575(15) Uani 1 1 d . . . . .
N7 N -0.1517(8) 0.3595(6) 0.2189(5) 0.088(2) Uani 1 1 d . . . . .
O1 O 0.7962(3) 0.3887(3) 0.53473(19) 0.0230(7) Uani 1 1 d . . . . .
O2 O 0.6859(3) 0.3142(2) 0.7028(2) 0.0202(7) Uani 1 1 d . . . . .
O3 O 0.7833(3) 0.1299(2) 0.7911(2) 0.0215(7) Uani 1 1 d . . . . .
O4 O 0.9621(3) 0.0292(2) 0.7003(2) 0.0225(7) Uani 1 1 d . . . . .
O5 O 1.1103(3) 0.2319(3) 0.5757(2) 0.0265(8) Uani 1 1 d . . . . .
H5A H 1.1444 0.2157 0.5263 0.040 Uiso 1 1 d R U . . .
H5B H 1.1815 0.2252 0.6138 0.040 Uiso 1 1 d R U . . .
O6 O 0.8712(3) 0.1769(3) 0.5039(2) 0.0306(8) Uani 1 1 d . . . . .
O7 O 0.6743(3) 0.1642(3) 0.5891(2) 0.0289(8) Uani 1 1 d . . . . .
O8 O 0.6736(4) 0.1355(3) 0.4491(3) 0.0485(11) Uani 1 1 d . . . . .
O9 O 0.9835(3) 0.3700(3) 0.6901(2) 0.0300(8) Uani 1 1 d . . . . .
O10 O 1.0589(3) 0.2120(3) 0.7777(2) 0.0292(8) Uani 1 1 d . . . . .
O11 O 1.1234(4) 0.3519(3) 0.8134(3) 0.0535(12) Uani 1 1 d . . . . .
O12 O 0.4594(3) 0.1116(3) 0.8146(2) 0.0301(8) Uani 1 1 d . . . . .
O13 O 0.3000(4) 0.0637(3) 0.7329(3) 0.0524(12) Uani 1 1 d . . . . .
O14 O 0.3614(4) 0.2275(3) 0.6883(2) 0.0384(9) Uani 1 1 d . . . . .
Zn1 Zn 0.60151(5) 0.21673(4) 0.82437(3) 0.01684(12) 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 1.443(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.365(6) . ?
C2 O1 1.396(5) . ?
C2 C7 1.414(6) . ?
C3 C4 1.395(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.364(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.411(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.407(6) . ?
C6 C8 1.450(6) . ?
C7 O2 1.324(5) . ?
C8 N4 1.286(6) . ?
C8 H8 0.9500 . ?
C9 N4 1.472(5) . ?
C9 C10 1.543(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.524(7) . ?
C10 C13 1.530(7) . ?
C10 C12 1.538(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N5 1.483(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N5 1.281(6) . ?
C14 C15 1.449(6) . ?
C14 H14 0.9500 . ?
C15 C20 1.395(6) . ?
C15 C16 1.402(6) . ?
C16 C17 1.378(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.371(6) . ?
C18 H18 0.9500 . ?
C19 O4 1.387(5) . ?
C19 C20 1.418(6) . ?
C20 O3 1.328(5) . ?
C21 O4 1.453(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N6 1.124(7) . ?
C22 C23 1.455(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 N7 1.149(9) . ?
C24 C25 1.438(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
Er1 O3 2.257(3) . ?
Er1 O2 2.280(3) . ?
Er1 O5 2.343(3) . ?
Er1 O6 2.413(3) . ?
Er1 O7 2.419(3) . ?
Er1 O9 2.426(3) . ?
Er1 O1 2.435(3) . ?
Er1 O10 2.439(3) . ?
Er1 O4 2.459(3) . ?
N1 O8 1.218(4) . ?
N1 O7 1.263(5) . ?
N1 O6 1.280(5) . ?
N2 O11 1.219(5) . ?
N2 O10 1.269(5) . ?
N2 O9 1.275(5) . ?
N3 O14 1.236(5) . ?
N3 O13 1.241(5) . ?
N3 O12 1.286(5) . ?
N4 Zn1 2.036(4) . ?
N5 Zn1 2.097(3) . ?
O2 Zn1 2.052(3) . ?
O3 Zn1 2.044(3) . ?
O5 H5A 0.8500 . ?
O5 H5B 0.8501 . ?
O12 Zn1 2.022(3) . ?

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 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 O1 124.3(4) . . ?
C3 C2 C7 122.5(5) . . ?
O1 C2 C7 113.1(4) . . ?
C2 C3 C4 119.5(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 119.8(5) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.5(5) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 119.3(4) . . ?
C7 C6 C8 122.5(4) . . ?
C5 C6 C8 118.2(4) . . ?
O2 C7 C6 124.7(4) . . ?
O2 C7 C2 118.0(4) . . ?
C6 C7 C2 117.3(4) . . ?
N4 C8 C6 128.2(4) . . ?
N4 C8 H8 115.9 . . ?
C6 C8 H8 115.9 . . ?
N4 C9 C10 112.8(4) . . ?
N4 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N4 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 C13 111.0(4) . . ?
C11 C10 C12 110.4(4) . . ?
C13 C10 C12 106.6(4) . . ?
C11 C10 C9 111.3(4) . . ?
C13 C10 C9 111.1(4) . . ?
C12 C10 C9 106.3(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C13 C10 115.4(4) . . ?
N5 C13 H13A 108.4 . . ?
C10 C13 H13A 108.4 . . ?
N5 C13 H13B 108.4 . . ?
C10 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
N5 C14 C15 128.5(4) . . ?
N5 C14 H14 115.8 . . ?
C15 C14 H14 115.8 . . ?
C20 C15 C16 119.2(4) . . ?
C20 C15 C14 123.5(4) . . ?
C16 C15 C14 117.3(4) . . ?
C17 C16 C15 121.5(5) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 119.2(5) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C19 C18 C17 120.6(5) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 O4 126.1(4) . . ?
C18 C19 C20 120.6(4) . . ?
O4 C19 C20 113.2(4) . . ?
O3 C20 C15 124.2(4) . . ?
O3 C20 C19 117.0(4) . . ?
C15 C20 C19 118.8(4) . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 C23 179.7(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N7 C24 C25 179.2(10) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O3 Er1 O2 66.15(10) . . ?
O3 Er1 O5 138.85(11) . . ?
O2 Er1 O5 146.38(11) . . ?
O3 Er1 O6 124.18(11) . . ?
O2 Er1 O6 120.32(10) . . ?
O5 Er1 O6 69.16(10) . . ?
O3 Er1 O7 80.84(10) . . ?
O2 Er1 O7 76.66(10) . . ?
O5 Er1 O7 122.07(10) . . ?
O6 Er1 O7 52.99(10) . . ?
O3 Er1 O9 104.87(11) . . ?
O2 Er1 O9 75.39(11) . . ?
O5 Er1 O9 75.68(11) . . ?
O6 Er1 O9 130.91(11) . . ?
O7 Er1 O9 145.94(11) . . ?
O3 Er1 O1 131.78(10) . . ?
O2 Er1 O1 66.46(10) . . ?
O5 Er1 O1 88.09(10) . . ?
O6 Er1 O1 74.65(11) . . ?
O7 Er1 O1 80.30(11) . . ?
O9 Er1 O1 70.94(10) . . ?
O3 Er1 O10 73.81(10) . . ?
O2 Er1 O10 100.14(11) . . ?
O5 Er1 O10 75.03(10) . . ?
O6 Er1 O10 139.36(11) . . ?
O7 Er1 O10 153.27(11) . . ?
O9 Er1 O10 52.56(11) . . ?
O1 Er1 O10 123.30(11) . . ?
O3 Er1 O4 65.85(10) . . ?
O2 Er1 O4 129.94(10) . . ?
O5 Er1 O4 82.58(11) . . ?
O6 Er1 O4 77.54(11) . . ?
O7 Er1 O4 82.62(11) . . ?
O9 Er1 O4 130.75(10) . . ?
O1 Er1 O4 152.19(10) . . ?
O10 Er1 O4 79.43(11) . . ?
O8 N1 O7 122.9(4) . . ?
O8 N1 O6 121.2(4) . . ?
O7 N1 O6 115.9(3) . . ?
O11 N2 O10 122.2(4) . . ?
O11 N2 O9 122.1(5) . . ?
O10 N2 O9 115.8(4) . . ?
O14 N3 O13 123.6(4) . . ?
O14 N3 O12 119.2(4) . . ?
O13 N3 O12 117.2(5) . . ?
C8 N4 C9 117.4(4) . . ?
C8 N4 Zn1 126.4(3) . . ?
C9 N4 Zn1 116.1(3) . . ?
C14 N5 C13 115.4(4) . . ?
C14 N5 Zn1 123.6(3) . . ?
C13 N5 Zn1 120.2(3) . . ?
C2 O1 C1 116.8(4) . . ?
C2 O1 Er1 116.9(2) . . ?
C1 O1 Er1 124.5(3) . . ?
C7 O2 Zn1 128.0(3) . . ?
C7 O2 Er1 122.9(3) . . ?
Zn1 O2 Er1 109.03(13) . . ?
C20 O3 Zn1 126.7(3) . . ?
C20 O3 Er1 123.0(3) . . ?
Zn1 O3 Er1 110.25(13) . . ?
C19 O4 C21 116.1(4) . . ?
C19 O4 Er1 115.8(3) . . ?
C21 O4 Er1 127.0(3) . . ?
Er1 O5 H5A 134.0 . . ?
Er1 O5 H5B 112.9 . . ?
H5A O5 H5B 107.7 . . ?
N1 O6 Er1 95.4(2) . . ?
N1 O7 Er1 95.6(2) . . ?
N2 O9 Er1 95.9(3) . . ?
N2 O10 Er1 95.5(2) . . ?
N3 O12 Zn1 119.4(3) . . ?
O12 Zn1 N4 108.87(14) . . ?
O12 Zn1 O3 95.21(13) . . ?
N4 Zn1 O3 155.35(13) . . ?
O12 Zn1 O2 120.12(12) . . ?
N4 Zn1 O2 88.60(14) . . ?
O3 Zn1 O2 74.37(12) . . ?
O12 Zn1 N5 90.87(13) . . ?
N4 Zn1 N5 96.38(14) . . ?
O3 Zn1 N5 88.25(13) . . ?
O2 Zn1 N5 145.15(12) . . ?

_refine_diff_density_max         1.069
_refine_diff_density_min         -0.783
_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_3-DyZn
_database_code_depnum_ccdc_archive 'CCDC 2160275'
loop_
_audit_author_name
_audit_author_address
'Guo Peng'
;Nanjing Tech University
China
;
_audit_update_record             
;
2022-07-10 deposited with the CCDC.	2022-07-25 downloaded from the CCDC.
;
_audit_creation_date             2020-12-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H26 Dy N5 O14 Zn, 2(C2 H3 N)'
_chemical_formula_sum            'C25 H32 Dy N7 O14 Zn'
_chemical_formula_weight         882.44
_chemical_melting_point          ?
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'
Zn Zn 0.2839 1.4301 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1667(4)
_cell_length_b                   13.0847(6)
_cell_length_c                   14.5952(6)
_cell_angle_alpha                73.713(2)
_cell_angle_beta                 88.479(2)
_cell_angle_gamma                84.283(2)
_cell_volume                     1671.99(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6369
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.89
_shelx_estimated_absorpt_T_max   0.532
_shelx_estimated_absorpt_T_min   0.497
_exptl_absorpt_coefficient_mu    3.010
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             878
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13497
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.376
_diffrn_reflns_theta_min         3.020
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5004
_reflns_number_total             6013
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       APEX3
_computing_data_collection       APEX3
_computing_data_reduction        APEX3
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6013
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0161P)²+0.1513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0539
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Riding coordinates:
 O5(H5A,H5B)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C14(H14), C16(H16), C17(H17), C18(H18)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.3610(5) 0.4314(4) -0.0568(3) 0.0380(11) Uani 1 1 d . . . . .
H1A H 0.284150 0.456546 -0.105610 0.057 Uiso 1 1 calc R U . . .
H1B H 0.426897 0.374676 -0.071913 0.057 Uiso 1 1 calc R U . . .
H1C H 0.416834 0.491057 -0.055460 0.057 Uiso 1 1 calc R U . . .
C2 C 0.1963(4) 0.4611(3) 0.0676(3) 0.0205(9) Uani 1 1 d . . . . .
C3 C 0.1578(4) 0.5650(3) 0.0169(3) 0.0277(10) Uani 1 1 d . . . . .
H3 H 0.197969 0.593185 -0.044676 0.033 Uiso 1 1 calc R U . . .
C4 C 0.0595(5) 0.6288(3) 0.0563(3) 0.0323(10) Uani 1 1 d . . . . .
H4 H 0.032855 0.701252 0.021978 0.039 Uiso 1 1 calc R U . . .
C5 C 0.0015(4) 0.5874(3) 0.1443(3) 0.0297(10) Uani 1 1 d . . . . .
H5 H -0.065024 0.631869 0.170755 0.036 Uiso 1 1 calc R U . . .
C6 C 0.0379(4) 0.4800(3) 0.1970(3) 0.0217(9) Uani 1 1 d . . . . .
C7 C 0.1388(4) 0.4156(3) 0.1589(3) 0.0188(8) Uani 1 1 d . . . . .
C8 C -0.0299(4) 0.4428(3) 0.2898(3) 0.0223(9) Uani 1 1 d . . . . .
H8 H -0.093545 0.494323 0.309726 0.027 Uiso 1 1 calc R U . . .
C9 C -0.0920(4) 0.3320(3) 0.4397(3) 0.0283(10) Uani 1 1 d . . . . .
H9A H -0.166693 0.281455 0.442668 0.034 Uiso 1 1 calc R U . . .
H9B H -0.143638 0.400916 0.443195 0.034 Uiso 1 1 calc R U . . .
C10 C 0.0113(4) 0.2879(3) 0.5256(3) 0.0264(9) Uani 1 1 d . . . . .
C11 C 0.1476(5) 0.3475(3) 0.5146(3) 0.0360(11) Uani 1 1 d . . . . .
H11A H 0.207475 0.333087 0.462117 0.054 Uiso 1 1 calc R U . . .
H11B H 0.204471 0.323248 0.573931 0.054 Uiso 1 1 calc R U . . .
H11C H 0.118745 0.424432 0.500477 0.054 Uiso 1 1 calc R U . . .
C12 C -0.0763(5) 0.3018(4) 0.6137(3) 0.0464(13) Uani 1 1 d . . . . .
H12A H -0.014445 0.274282 0.670760 0.070 Uiso 1 1 calc R U . . .
H12B H -0.163027 0.262010 0.621371 0.070 Uiso 1 1 calc R U . . .
H12C H -0.107037 0.377793 0.605000 0.070 Uiso 1 1 calc R U . . .
C13 C 0.0520(5) 0.1667(3) 0.5447(3) 0.0293(10) Uani 1 1 d . . . . .
H13A H 0.107782 0.140136 0.605231 0.035 Uiso 1 1 calc R U . . .
H13B H -0.039482 0.130718 0.553298 0.035 Uiso 1 1 calc R U . . .
C14 C 0.2229(4) 0.0484(3) 0.4973(3) 0.0206(9) Uani 1 1 d . . . . .
H14 H 0.225458 0.016252 0.564285 0.025 Uiso 1 1 calc R U . . .
C15 C 0.3140(4) -0.0078(3) 0.4403(3) 0.0205(8) Uani 1 1 d . . . . .
C16 C 0.3818(4) -0.1095(3) 0.4880(3) 0.0276(9) Uani 1 1 d . . . . .
H16 H 0.364729 -0.138444 0.554286 0.033 Uiso 1 1 calc R U . . .
C17 C 0.4717(5) -0.1676(3) 0.4407(3) 0.0343(10) Uani 1 1 d . . . . .
H17 H 0.513918 -0.237109 0.473710 0.041 Uiso 1 1 calc R U . . .
C18 C 0.5013(4) -0.1248(3) 0.3441(3) 0.0322(10) Uani 1 1 d . . . . .
H18 H 0.565235 -0.164300 0.311339 0.039 Uiso 1 1 calc R U . . .
C19 C 0.4376(4) -0.0252(3) 0.2965(3) 0.0199(8) Uani 1 1 d . . . . .
C20 C 0.3402(4) 0.0347(3) 0.3428(3) 0.0182(8) Uani 1 1 d . . . . .
C21 C 0.5524(4) -0.0319(3) 0.1472(3) 0.0296(10) Uani 1 1 d . . . . .
H21A H 0.650376 -0.050389 0.175884 0.044 Uiso 1 1 calc R U . . .
H21B H 0.560025 0.012204 0.081088 0.044 Uiso 1 1 calc R U . . .
H21C H 0.508715 -0.097550 0.148011 0.044 Uiso 1 1 calc R U . . .
C22 C 0.5367(8) 0.6197(5) 0.2717(4) 0.0655(18) Uani 1 1 d . . . . .
C23 C 0.3912(7) 0.5920(5) 0.2587(5) 0.089(2) Uani 1 1 d . . . . .
H23A H 0.331328 0.655834 0.221864 0.134 Uiso 1 1 calc R U . . .
H23B H 0.345942 0.564212 0.321215 0.134 Uiso 1 1 calc R U . . .
H23C H 0.397824 0.537273 0.224316 0.134 Uiso 1 1 calc R U . . .
C24 C 0.8264(5) 0.1120(4) 0.8858(3) 0.0382(11) Uani 1 1 d . . . . .
C25 C 0.9377(5) 0.0632(4) 0.8350(3) 0.0435(12) Uani 1 1 d . . . . .
H25A H 0.985565 -0.001746 0.878882 0.065 Uiso 1 1 calc R U . . .
H25B H 1.010720 0.113609 0.809232 0.065 Uiso 1 1 calc R U . . .
H25C H 0.892116 0.044713 0.782546 0.065 Uiso 1 1 calc R U . . .
Dy1 Dy 0.38259(2) 0.22225(2) 0.15246(2) 0.01858(6) Uani 1 1 d . . . . .
N1 N 0.2386(4) 0.1587(3) 0.0088(2) 0.0302(8) Uani 1 1 d . . . . .
N2 N 0.5574(4) 0.3149(3) 0.2630(2) 0.0298(8) Uani 1 1 d . . . . .
N3 N -0.1297(3) 0.1349(3) 0.2446(2) 0.0277(8) Uani 1 1 d . . . . .
N4 N -0.0143(3) 0.3484(2) 0.3484(2) 0.0196(7) Uani 1 1 d . . . . .
N5 N 0.1397(3) 0.1357(2) 0.4685(2) 0.0197(7) Uani 1 1 d . . . . .
N6 N 0.6528(7) 0.6422(4) 0.2795(4) 0.0807(17) Uani 1 1 d . . . . .
N7 N 0.7393(5) 0.1505(4) 0.9256(3) 0.0590(13) Uani 1 1 d . . . . .
O1 O 0.2946(3) 0.3901(2) 0.03547(17) 0.0241(6) Uani 1 1 d . . . . .
O2 O 0.1851(3) 0.31440(19) 0.20381(16) 0.0196(6) Uani 1 1 d . . . . .
O3 O 0.2818(3) 0.12967(19) 0.29130(16) 0.0201(6) Uani 1 1 d . . . . .
O4 O 0.4605(3) 0.02744(19) 0.20138(17) 0.0225(6) Uani 1 1 d . . . . .
O5 O 0.6127(3) 0.2313(2) 0.07586(17) 0.0283(7) Uani 1 1 d . . . . .
H5A H 0.646940 0.213590 0.027232 0.042 Uiso 1 1 d R U . . .
H5B H 0.684770 0.233560 0.110492 0.042 Uiso 1 1 d R U . . .
O6 O 0.3732(3) 0.1770(2) 0.00213(19) 0.0321(7) Uani 1 1 d . . . . .
O7 O 0.1738(3) 0.1644(2) 0.08612(19) 0.0291(7) Uani 1 1 d . . . . .
O8 O 0.1752(3) 0.1378(3) -0.0546(2) 0.0492(9) Uani 1 1 d . . . . .
O9 O 0.4848(3) 0.3720(2) 0.19025(18) 0.0295(7) Uani 1 1 d . . . . .
O10 O 0.5582(3) 0.2145(2) 0.27897(18) 0.0290(7) Uani 1 1 d . . . . .
O11 O 0.6230(4) 0.3546(3) 0.3138(2) 0.0537(10) Uani 1 1 d . . . . .
O12 O -0.0424(3) 0.1121(2) 0.31570(18) 0.0291(7) Uani 1 1 d . . . . .
O13 O -0.2026(3) 0.0637(2) 0.2352(2) 0.0492(9) Uani 1 1 d . . . . .
O14 O -0.1384(3) 0.2264(3) 0.1888(2) 0.0387(8) Uani 1 1 d . . . . .
Zn1 Zn 0.10102(4) 0.21671(3) 0.32495(3) 0.01664(10) 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 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 O1 1.446(4) . ?
C2 C3 1.368(5) . ?
C2 C7 1.410(5) . ?
C2 O1 1.397(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.362(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.411(5) . ?
C6 C7 1.399(5) . ?
C6 C8 1.451(5) . ?
C7 O2 1.334(4) . ?
C8 H8 0.9500 . ?
C8 N4 1.287(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.533(5) . ?
C9 N4 1.465(4) . ?
C10 C11 1.519(5) . ?
C10 C12 1.542(5) . ?
C10 C13 1.540(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 N5 1.480(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.454(5) . ?
C14 N5 1.280(5) . ?
C15 C16 1.408(5) . ?
C15 C20 1.399(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.368(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.373(5) . ?
C19 C20 1.412(5) . ?
C19 O4 1.386(4) . ?
C20 O3 1.327(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 O4 1.455(4) . ?
C22 C23 1.447(8) . ?
C22 N6 1.149(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.447(6) . ?
C24 N7 1.135(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
Dy1 O1 2.451(3) . ?
Dy1 O2 2.300(2) . ?
Dy1 O3 2.275(2) . ?
Dy1 O4 2.482(2) . ?
Dy1 O5 2.359(2) . ?
Dy1 O6 2.434(2) . ?
Dy1 O7 2.443(2) . ?
Dy1 O9 2.454(2) . ?
Dy1 O10 2.456(2) . ?
N1 O6 1.276(4) . ?
N1 O7 1.279(4) . ?
N1 O8 1.213(4) . ?
N2 O9 1.273(4) . ?
N2 O10 1.267(4) . ?
N2 O11 1.218(4) . ?
N3 O12 1.277(4) . ?
N3 O13 1.238(4) . ?
N3 O14 1.242(4) . ?
N4 Zn1 2.038(3) . ?
N5 Zn1 2.087(3) . ?
O2 Zn1 2.052(2) . ?
O3 Zn1 2.044(2) . ?
O5 H5A 0.8500 . ?
O5 H5B 0.8500 . ?
O12 Zn1 2.022(2) . ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
C3 C2 C7 122.3(4) . . ?
C3 C2 O1 124.4(3) . . ?
O1 C2 C7 113.3(3) . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(4) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.6(4) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C8 117.7(3) . . ?
C7 C6 C5 119.1(4) . . ?
C7 C6 C8 123.2(3) . . ?
C6 C7 C2 117.7(3) . . ?
O2 C7 C2 118.1(3) . . ?
O2 C7 C6 124.2(3) . . ?
C6 C8 H8 116.1 . . ?
N4 C8 C6 127.9(3) . . ?
N4 C8 H8 116.1 . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
N4 C9 H9A 109.1 . . ?
N4 C9 H9B 109.1 . . ?
N4 C9 C10 112.5(3) . . ?
C9 C10 C12 106.6(3) . . ?
C9 C10 C13 111.4(3) . . ?
C11 C10 C9 112.0(3) . . ?
C11 C10 C12 109.7(3) . . ?
C11 C10 C13 111.1(3) . . ?
C13 C10 C12 105.8(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 108.6 . . ?
C10 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
N5 C13 C10 114.6(3) . . ?
N5 C13 H13A 108.6 . . ?
N5 C13 H13B 108.6 . . ?
C15 C14 H14 115.9 . . ?
N5 C14 H14 115.9 . . ?
N5 C14 C15 128.1(3) . . ?
C16 C15 C14 117.1(3) . . ?
C20 C15 C14 123.8(3) . . ?
C20 C15 C16 119.1(3) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.3(4) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(4) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(4) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 121.5(4) . . ?
C18 C19 O4 125.4(3) . . ?
O4 C19 C20 113.1(3) . . ?
C15 C20 C19 118.5(3) . . ?
O3 C20 C15 123.8(3) . . ?
O3 C20 C19 117.7(3) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
N6 C22 C23 178.2(7) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N7 C24 C25 179.8(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 Dy1 O4 152.98(8) . . ?
O1 Dy1 O9 70.57(8) . . ?
O1 Dy1 O10 122.57(8) . . ?
O2 Dy1 O1 66.09(8) . . ?
O2 Dy1 O4 129.09(8) . . ?
O2 Dy1 O5 146.76(9) . . ?
O2 Dy1 O6 120.82(9) . . ?
O2 Dy1 O7 77.10(8) . . ?
O2 Dy1 O9 75.33(9) . . ?
O2 Dy1 O10 99.11(8) . . ?
O3 Dy1 O1 130.94(8) . . ?
O3 Dy1 O2 65.70(8) . . ?
O3 Dy1 O4 65.38(8) . . ?
O3 Dy1 O5 138.79(9) . . ?
O3 Dy1 O6 124.38(9) . . ?
O3 Dy1 O7 81.27(9) . . ?
O3 Dy1 O9 105.08(8) . . ?
O3 Dy1 O10 73.92(9) . . ?
O5 Dy1 O1 88.97(9) . . ?
O5 Dy1 O4 82.93(9) . . ?
O5 Dy1 O6 68.89(8) . . ?
O5 Dy1 O7 121.58(8) . . ?
O5 Dy1 O9 75.77(9) . . ?
O5 Dy1 O10 75.34(9) . . ?
O6 Dy1 O1 75.16(9) . . ?
O6 Dy1 O4 77.88(9) . . ?
O6 Dy1 O7 52.77(9) . . ?
O6 Dy1 O9 130.49(9) . . ?
O6 Dy1 O10 139.83(9) . . ?
O7 Dy1 O1 79.89(9) . . ?
O7 Dy1 O4 82.53(8) . . ?
O7 Dy1 O9 145.73(9) . . ?
O7 Dy1 O10 154.00(9) . . ?
O9 Dy1 O4 131.11(9) . . ?
O9 Dy1 O10 52.11(9) . . ?
O10 Dy1 O4 80.22(8) . . ?
O6 N1 O7 116.1(3) . . ?
O8 N1 O6 122.2(3) . . ?
O8 N1 O7 121.8(3) . . ?
O10 N2 O9 116.2(3) . . ?
O11 N2 O9 121.8(4) . . ?
O11 N2 O10 122.0(4) . . ?
O13 N3 O12 117.7(4) . . ?
O13 N3 O14 123.3(3) . . ?
O14 N3 O12 119.0(3) . . ?
C8 N4 C9 117.2(3) . . ?
C8 N4 Zn1 126.5(3) . . ?
C9 N4 Zn1 116.2(2) . . ?
C13 N5 Zn1 120.9(2) . . ?
C14 N5 C13 114.4(3) . . ?
C14 N5 Zn1 124.0(2) . . ?
C1 O1 Dy1 124.4(2) . . ?
C2 O1 C1 116.7(3) . . ?
C2 O1 Dy1 117.3(2) . . ?
C7 O2 Dy1 122.8(2) . . ?
C7 O2 Zn1 128.1(2) . . ?
Zn1 O2 Dy1 109.12(10) . . ?
C20 O3 Dy1 122.7(2) . . ?
C20 O3 Zn1 126.8(2) . . ?
Zn1 O3 Dy1 110.40(11) . . ?
C19 O4 C21 116.4(3) . . ?
C19 O4 Dy1 115.7(2) . . ?
C21 O4 Dy1 126.7(2) . . ?
Dy1 O5 H5A 133.6 . . ?
Dy1 O5 H5B 115.5 . . ?
H5A O5 H5B 107.7 . . ?
N1 O6 Dy1 95.8(2) . . ?
N1 O7 Dy1 95.2(2) . . ?
N2 O9 Dy1 95.6(2) . . ?
N2 O10 Dy1 95.7(2) . . ?
N3 O12 Zn1 119.8(2) . . ?
N4 Zn1 N5 96.17(12) . . ?
N4 Zn1 O2 88.58(11) . . ?
N4 Zn1 O3 155.70(11) . . ?
O2 Zn1 N5 145.24(11) . . ?
O3 Zn1 N5 88.44(11) . . ?
O3 Zn1 O2 74.60(9) . . ?
O12 Zn1 N4 108.38(11) . . ?
O12 Zn1 N5 90.63(11) . . ?
O12 Zn1 O2 120.52(10) . . ?
O12 Zn1 O3 95.38(10) . . ?

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
C2 C3 C4 C5 -0.6(6) . . . . ?
C2 C7 O2 Dy1 11.6(4) . . . . ?
C2 C7 O2 Zn1 -168.9(2) . . . . ?
C3 C2 C7 C6 0.7(5) . . . . ?
C3 C2 C7 O2 -178.5(3) . . . . ?
C3 C2 O1 C1 1.3(5) . . . . ?
C3 C2 O1 Dy1 167.6(3) . . . . ?
C3 C4 C5 C6 -0.4(6) . . . . ?
C4 C5 C6 C7 1.6(5) . . . . ?
C4 C5 C6 C8 -179.7(3) . . . . ?
C5 C6 C7 C2 -1.7(5) . . . . ?
C5 C6 C7 O2 177.5(3) . . . . ?
C5 C6 C8 N4 178.7(3) . . . . ?
C6 C7 O2 Dy1 -167.6(3) . . . . ?
C6 C7 O2 Zn1 11.9(5) . . . . ?
C6 C8 N4 C9 178.1(3) . . . . ?
C6 C8 N4 Zn1 -4.7(5) . . . . ?
C7 C2 C3 C4 0.5(5) . . . . ?
C7 C2 O1 C1 -178.7(3) . . . . ?
C7 C2 O1 Dy1 -12.4(4) . . . . ?
C7 C6 C8 N4 -2.7(6) . . . . ?
C8 C6 C7 C2 179.7(3) . . . . ?
C8 C6 C7 O2 -1.2(5) . . . . ?
C9 C10 C13 N5 65.6(4) . . . . ?
C10 C9 N4 C8 -123.9(3) . . . . ?
C10 C9 N4 Zn1 58.7(3) . . . . ?
C10 C13 N5 C14 152.3(3) . . . . ?
C10 C13 N5 Zn1 -37.1(4) . . . . ?
C11 C10 C13 N5 -60.0(4) . . . . ?
C12 C10 C13 N5 -179.0(3) . . . . ?
C14 C15 C16 C17 -178.8(3) . . . . ?
C14 C15 C20 C19 176.4(3) . . . . ?
C14 C15 C20 O3 -1.8(5) . . . . ?
C15 C14 N5 C13 175.1(3) . . . . ?
C15 C14 N5 Zn1 4.9(5) . . . . ?
C15 C16 C17 C18 2.0(6) . . . . ?
C15 C20 O3 Dy1 157.5(3) . . . . ?
C15 C20 O3 Zn1 -19.3(5) . . . . ?
C16 C15 C20 C19 -1.9(5) . . . . ?
C16 C15 C20 O3 180.0(3) . . . . ?
C16 C17 C18 C19 -1.3(6) . . . . ?
C17 C18 C19 C20 -1.1(6) . . . . ?
C17 C18 C19 O4 178.4(3) . . . . ?
C18 C19 C20 C15 2.7(5) . . . . ?
C18 C19 C20 O3 -179.1(3) . . . . ?
C18 C19 O4 C21 4.3(5) . . . . ?
C18 C19 O4 Dy1 -163.9(3) . . . . ?
C19 C20 O3 Dy1 -20.7(4) . . . . ?
C19 C20 O3 Zn1 162.6(2) . . . . ?
C20 C15 C16 C17 -0.4(6) . . . . ?
C20 C19 O4 C21 -176.2(3) . . . . ?
C20 C19 O4 Dy1 15.6(4) . . . . ?
N4 C9 C10 C11 46.0(4) . . . . ?
N4 C9 C10 C12 166.0(3) . . . . ?
N4 C9 C10 C13 -79.1(4) . . . . ?
N5 C14 C15 C16 -172.3(4) . . . . ?
N5 C14 C15 C20 9.4(6) . . . . ?
O1 C2 C3 C4 -179.5(3) . . . . ?
O1 C2 C7 C6 -179.3(3) . . . . ?
O1 C2 C7 O2 1.4(4) . . . . ?
O4 C19 C20 C15 -176.9(3) . . . . ?
O4 C19 C20 O3 1.4(4) . . . . ?
O6 N1 O7 Dy1 3.9(3) . . . . ?
O7 N1 O6 Dy1 -3.9(3) . . . . ?
O8 N1 O6 Dy1 175.7(3) . . . . ?
O8 N1 O7 Dy1 -175.7(3) . . . . ?
O9 N2 O10 Dy1 -5.8(3) . . . . ?
O10 N2 O9 Dy1 5.8(3) . . . . ?
O11 N2 O9 Dy1 -174.7(3) . . . . ?
O11 N2 O10 Dy1 174.7(3) . . . . ?
O13 N3 O12 Zn1 171.1(2) . . . . ?
O14 N3 O12 Zn1 -9.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2-Gd4
_database_code_depnum_ccdc_archive 'CCDC 2160274'
loop_
_audit_author_name
_audit_author_address
'Zaichao Zhang'
;Huaiyin Normal Universit
China
;
_audit_update_record             
;
2022-07-10 deposited with the CCDC.	2022-07-25 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         
'C84 H100 Gd4 N10 O24, 2[N O3], 4[C2 H3 N], 5[H2 O]'
_chemical_formula_sum            'C92 H122 N16 Gd4 O35'
_chemical_formula_weight         2641.04

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'
Gd Gd -0.1653 3.9035 '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                   30.398(4)
_cell_length_b                   17.011(2)
_cell_length_c                   24.192(5)
_cell_angle_alpha                90
_cell_angle_beta                 123.5970(10)
_cell_angle_gamma                90
_cell_volume                     10419(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2091
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      21.30

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_F_000             4612
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    2.584
_shelx_estimated_absorpt_T_min   0.613
_shelx_estimated_absorpt_T_max   0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6930
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22275
_diffrn_reflns_av_unetI/netI     0.1215
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.000
_diffrn_reflns_theta_max         25.392
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             9393
_reflns_number_gt                5958
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       APEX3
_computing_data_reduction        APEX3
_computing_structure_solution    'SHELXS-2013/1 (Bruker, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0216P)²+1.2986P] 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         9393
_refine_ls_number_parameters     575
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.0973
_refine_ls_wR_factor_gt          0.0844
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6877(3) 0.0389(5) 0.6587(4) 0.032(2) Uani 1 1 d . . . . .
H1A H 0.6537 0.0234 0.6513 0.049 Uiso 1 1 calc R U . . .
H1B H 0.7025 0.0830 0.6900 0.049 Uiso 1 1 calc R U . . .
H1C H 0.7122 -0.0057 0.6771 0.049 Uiso 1 1 calc R U . . .
C2 C 0.6623(3) 0.0046(4) 0.5484(4) 0.0192(19) Uani 1 1 d . . . . .
C3 C 0.6466(3) -0.0700(5) 0.5527(4) 0.028(2) Uani 1 1 d . . . . .
H3 H 0.6472 -0.0846 0.5910 0.034 Uiso 1 1 calc R U . . .
C4 C 0.6301(3) -0.1239(5) 0.5018(4) 0.031(2) Uani 1 1 d . . . . .
H4 H 0.6201 -0.1756 0.5054 0.038 Uiso 1 1 calc R U . . .
C5 C 0.6285(3) -0.1016(5) 0.4462(4) 0.031(2) Uani 1 1 d . . . . .
H5 H 0.6168 -0.1380 0.4109 0.037 Uiso 1 1 calc R U . . .
C6 C 0.6442(3) -0.0250(5) 0.4409(4) 0.023(2) Uani 1 1 d . . . . .
C7 C 0.6618(3) 0.0279(5) 0.4925(4) 0.0201(19) Uani 1 1 d . . . . .
C8 C 0.6400(3) -0.0082(5) 0.3785(4) 0.025(2) Uani 1 1 d . . . . .
H8 H 0.6230 -0.0477 0.3454 0.030 Uiso 1 1 calc R U . . .
C9 C 0.6441(3) 0.0486(4) 0.2938(4) 0.023(2) Uani 1 1 d . . . . .
H9A H 0.6265 -0.0021 0.2736 0.027 Uiso 1 1 calc R U . . .
H9B H 0.6780 0.0490 0.2969 0.027 Uiso 1 1 calc R U . . .
C10 C 0.6096(3) 0.1146(5) 0.2472(4) 0.022(2) Uani 1 1 d . . . . .
C11 C 0.5999(3) 0.0962(5) 0.1798(4) 0.029(2) Uani 1 1 d . . . . .
H11A H 0.6338 0.0938 0.1838 0.043 Uiso 1 1 calc R U . . .
H11B H 0.5779 0.1375 0.1482 0.043 Uiso 1 1 calc R U . . .
H11C H 0.5818 0.0455 0.1640 0.043 Uiso 1 1 calc R U . . .
C12 C 0.5571(3) 0.1177(5) 0.2414(4) 0.031(2) Uani 1 1 d . . . . .
H12A H 0.5375 0.0688 0.2214 0.046 Uiso 1 1 calc R U . . .
H12B H 0.5363 0.1624 0.2134 0.046 Uiso 1 1 calc R U . . .
H12C H 0.5636 0.1240 0.2856 0.046 Uiso 1 1 calc R U . . .
C13 C 0.6373(3) 0.1944(5) 0.2685(4) 0.024(2) Uani 1 1 d . . . . .
H13A H 0.6737 0.1883 0.2796 0.028 Uiso 1 1 calc R U . . .
H13B H 0.6185 0.2314 0.2307 0.028 Uiso 1 1 calc R U . . .
C14 C 0.6120(3) 0.2910(5) 0.3146(4) 0.025(2) Uani 1 1 d . . . . .
H14 H 0.5946 0.3109 0.2706 0.031 Uiso 1 1 calc R U . . .
C15 C 0.6033(3) 0.3353(5) 0.3592(4) 0.027(2) Uani 1 1 d . . . . .
C16 C 0.5736(4) 0.4029(5) 0.3318(5) 0.045(3) Uani 1 1 d . . . . .
H16 H 0.5624 0.4180 0.2880 0.054 Uiso 1 1 calc R U . . .
C17 C 0.5604(4) 0.4480(6) 0.3671(5) 0.052(3) Uani 1 1 d . . . . .
H17 H 0.5411 0.4954 0.3486 0.062 Uiso 1 1 calc R U . . .
C18 C 0.5750(3) 0.4248(5) 0.4299(4) 0.040(3) Uani 1 1 d . . . . .
H18 H 0.5652 0.4555 0.4541 0.048 Uiso 1 1 calc R U . . .
C19 C 0.6039(3) 0.3571(5) 0.4573(4) 0.022(2) Uani 1 1 d . . . . .
C42 C 0.5960(3) 0.2040(5) 0.6969(4) 0.036(2) Uani 1 1 d . . . . .
H42 H 0.5788 0.1963 0.7194 0.043 Uiso 1 1 calc R U . . .
C20 C 0.6217(3) 0.3119(4) 0.4227(4) 0.0184(19) Uani 1 1 d . . . . .
C21 C 0.5966(3) 0.3661(5) 0.5504(4) 0.034(2) Uani 1 1 d . . . . .
H21A H 0.6071 0.4216 0.5578 0.050 Uiso 1 1 calc R U . . .
H21B H 0.6088 0.3410 0.5931 0.050 Uiso 1 1 calc R U . . .
H21C H 0.5581 0.3622 0.5213 0.050 Uiso 1 1 calc R U . . .
C22 C 0.5676(3) 0.1415(5) 0.5346(4) 0.026(2) Uani 1 1 d . . . . .
C23 C 0.5203(3) 0.1018(5) 0.5096(4) 0.033(2) Uani 1 1 d . . . . .
H23 H 0.5013 0.0810 0.4658 0.040 Uiso 1 1 calc R U . . .
C24 C 0.5012(4) 0.0930(5) 0.5502(5) 0.040(3) Uani 1 1 d . . . . .
H24 H 0.4695 0.0645 0.5341 0.048 Uiso 1 1 calc R U . . .
C25 C 0.5270(3) 0.1245(5) 0.6121(5) 0.040(3) Uani 1 1 d . . . . .
H25 H 0.5133 0.1187 0.6389 0.048 Uiso 1 1 calc R U . . .
C26 C 0.5745(3) 0.1661(5) 0.6360(4) 0.032(2) Uani 1 1 d . . . . .
C27 C 0.5968(3) 0.1741(5) 0.5988(4) 0.027(2) Uani 1 1 d . . . . .
C28 C 0.5565(3) 0.1393(5) 0.4277(4) 0.040(3) Uani 1 1 d . . . . .
H28A H 0.5498 0.0826 0.4205 0.060 Uiso 1 1 calc R U . . .
H28B H 0.5746 0.1570 0.4067 0.060 Uiso 1 1 calc R U . . .
H28C H 0.5230 0.1673 0.4082 0.060 Uiso 1 1 calc R U . . .
C29 C 0.6544(3) 0.3032(5) 0.7814(4) 0.037(2) Uani 1 1 d . . . . .
H29A H 0.6301 0.2977 0.7964 0.044 Uiso 1 1 calc R U . . .
H29B H 0.6516 0.3579 0.7659 0.044 Uiso 1 1 calc R U . . .
C30 C 0.7114(3) 0.2879(5) 0.8406(4) 0.032(2) Uani 1 1 d . . . . .
C31 C 0.7161(4) 0.2080(5) 0.8729(5) 0.053(3) Uani 1 1 d . . . . .
H31A H 0.6905 0.2052 0.8854 0.079 Uiso 1 1 calc R U . . .
H31B H 0.7519 0.2019 0.9126 0.079 Uiso 1 1 calc R U . . .
H31C H 0.7090 0.1659 0.8413 0.079 Uiso 1 1 calc R U . . .
C32 C 0.7238(4) 0.3541(6) 0.8899(4) 0.054(3) Uani 1 1 d . . . . .
H32A H 0.7233 0.4046 0.8701 0.081 Uiso 1 1 calc R U . . .
H32B H 0.7588 0.3456 0.9305 0.081 Uiso 1 1 calc R U . . .
H32C H 0.6972 0.3547 0.9009 0.081 Uiso 1 1 calc R U . . .
C33 C 0.7491(3) 0.2926(5) 0.8176(4) 0.033(2) Uani 1 1 d . . . . .
H33A H 0.7858 0.2959 0.8570 0.040 Uiso 1 1 calc R U . . .
H33B H 0.7459 0.2439 0.7933 0.040 Uiso 1 1 calc R U . . .
C34 C 0.7334(3) 0.3481(4) 0.7200(4) 0.0184(19) Uani 1 1 d . . . . .
H34 H 0.7381 0.2960 0.7100 0.022 Uiso 1 1 calc R U . . .
C35 C 0.7210(3) 0.4100(5) 0.6719(4) 0.0182(19) Uani 1 1 d . . . . .
C36 C 0.7056(3) 0.4861(5) 0.6788(4) 0.027(2) Uani 1 1 d . . . . .
H36 H 0.7020 0.4966 0.7146 0.033 Uiso 1 1 calc R U . . .
C37 C 0.6958(3) 0.5451(5) 0.6346(4) 0.033(2) Uani 1 1 d . . . . .
H37 H 0.6861 0.5958 0.6407 0.040 Uiso 1 1 calc R U . . .
C38 C 0.7001(3) 0.5313(5) 0.5807(4) 0.028(2) Uani 1 1 d . . . . .
H38 H 0.6927 0.5719 0.5498 0.033 Uiso 1 1 calc R U . . .
C39 C 0.7147(3) 0.4592(5) 0.5736(4) 0.0201(19) Uani 1 1 d . . . . .
C40 C 0.7238(3) 0.3958(4) 0.6165(4) 0.0164(18) Uani 1 1 d . . . . .
C41 C 0.7116(3) 0.4971(4) 0.4757(4) 0.031(2) Uani 1 1 d . . . . .
H41A H 0.6736 0.5085 0.4497 0.047 Uiso 1 1 calc R U . . .
H41B H 0.7219 0.4783 0.4461 0.047 Uiso 1 1 calc R U . . .
H41C H 0.7313 0.5450 0.4982 0.047 Uiso 1 1 calc R U . . .
Gd1 Gd 0.68359(2) 0.20561(2) 0.56271(2) 0.01717(11) Uani 1 1 d . . . . .
Gd2 Gd 0.70762(2) 0.17095(2) 0.43562(2) 0.01538(11) Uani 1 1 d . . . . .
N1 N 0.6397(2) 0.2289(4) 0.3263(3) 0.0181(16) Uani 1 1 d . . . . .
N2 N 0.6559(2) 0.0520(4) 0.3621(3) 0.0203(16) Uani 1 1 d . . . . .
N3 N 0.6375(3) 0.2490(4) 0.7254(3) 0.037(2) Uani 1 1 d . . . . .
H3A H 0.6534 0.2474 0.7042 0.045 Uiso 1 1 d R U . . .
N4 N 0.7383(3) 0.3608(4) 0.7744(3) 0.0234(17) Uani 1 1 d . . . . .
N5 N 0.7965(3) 0.1307(4) 0.6981(4) 0.0238(17) Uani 1 1 d . . . . .
O1 O 0.5894(2) 0.1552(3) 0.4980(3) 0.0279(14) Uani 1 1 d . . . . .
O2 O 0.64255(19) 0.2085(3) 0.6211(3) 0.0233(13) Uani 1 1 d . . . . .
O3 O 0.6798(2) 0.0624(3) 0.5966(2) 0.0235(13) Uani 1 1 d . . . . .
O4 O 0.67668(19) 0.1005(3) 0.4912(2) 0.0195(13) Uani 1 1 d . . . . .
O5 O 0.65151(19) 0.2498(3) 0.4537(2) 0.0182(12) Uani 1 1 d . . . . .
O6 O 0.62030(19) 0.3268(3) 0.5197(2) 0.0238(13) Uani 1 1 d . . . . .
O7 O 0.73663(18) 0.3247(3) 0.6043(2) 0.0174(12) Uani 1 1 d . . . . .
O8 O 0.72316(19) 0.4377(3) 0.5242(2) 0.0219(13) Uani 1 1 d . . . . .
O9 O 0.7574(2) 0.1790(3) 0.6744(2) 0.0248(14) Uani 1 1 d . . . . .
O10 O 0.8016(2) 0.0916(3) 0.6588(3) 0.0388(16) Uani 1 1 d . . . . .
O11 O 0.8280(2) 0.1268(4) 0.7583(3) 0.0436(18) Uani 1 1 d . . . . .
O12 O 0.75670(18) 0.2025(3) 0.5498(2) 0.0157(12) Uani 1 1 d . . . . .
H12 H 0.7773 0.1702 0.5786 0.019 Uiso 1 1 d R U . . .
N6 N 0.4967(6) 0.1109(8) 0.7350(6) 0.078(6) Uiso 0.5 1 d D U P A -3
O13 O 0.5422(5) 0.1255(8) 0.7640(7) 0.048(4) Uiso 0.5 1 d D U P A -3
O14 O 0.4820(7) 0.0491(9) 0.7097(8) 0.149(8) Uiso 0.5 1 d D U P A -3
O15 O 0.4648(6) 0.1612(10) 0.7281(9) 0.103(7) Uiso 0.5 1 d D U P A -3


_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 O3 1.441(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.379(10) . ?
C2 O3 1.386(8) . ?
C2 C7 1.401(10) . ?
C3 C4 1.388(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.417(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(10) . ?
C6 C8 1.470(10) . ?
C7 O4 1.322(8) . ?
C8 N2 1.286(9) . ?
C8 H8 0.9500 . ?
C9 N2 1.486(9) . ?
C9 C10 1.524(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C12 1.524(10) . ?
C10 C11 1.520(9) . ?
C10 C13 1.529(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.480(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N1 1.282(9) . ?
C14 C15 1.454(10) . ?
C14 H14 0.9500 . ?
C15 C20 1.372(10) . ?
C15 C16 1.383(10) . ?
C16 C17 1.365(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(10) . ?
C18 H18 0.9500 . ?
C19 O6 1.401(9) . ?
C19 C20 1.441(10) . ?
C42 N3 1.299(9) . ?
C42 C26 1.395(11) . ?
C42 H42 0.9500 . ?
C20 O5 1.323(8) . ?
C21 O6 1.453(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.387(10) . ?
C22 O1 1.388(9) . ?
C22 C27 1.408(11) . ?
C23 C24 1.397(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.358(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.412(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.401(10) . ?
C27 O2 1.318(9) . ?
C28 O1 1.444(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N3 1.476(9) . ?
C29 C30 1.543(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C33 1.526(11) . ?
C30 C32 1.529(11) . ?
C30 C31 1.534(11) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N4 1.472(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 N4 1.259(8) . ?
C34 C35 1.457(10) . ?
C34 H34 0.9500 . ?
C35 C40 1.409(10) . ?
C35 C36 1.418(10) . ?
C36 C37 1.373(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.397(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.348(10) . ?
C38 H38 0.9500 . ?
C39 O8 1.404(8) . ?
C39 C40 1.413(10) . ?
C40 O7 1.353(8) . ?
C41 O8 1.436(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
Gd1 O2 2.347(5) . ?
Gd1 O5 2.371(5) . ?
Gd1 O12 2.411(5) . ?
Gd1 O9 2.415(5) . ?
Gd1 O4 2.415(5) . ?
Gd1 O7 2.434(5) . ?
Gd1 O1 2.535(5) . ?
Gd1 O3 2.594(5) . ?
Gd1 O6 2.611(5) . ?
Gd1 Gd2 3.5804(8) . ?
Gd1 Gd2 3.8986(7) 7_656 ?
Gd2 O12 2.347(5) 7_656 ?
Gd2 O4 2.351(5) . ?
Gd2 O12 2.362(4) . ?
Gd2 O7 2.371(5) 7_656 ?
Gd2 O5 2.393(5) . ?
Gd2 N1 2.487(6) . ?
Gd2 O8 2.554(5) 7_656 ?
Gd2 N2 2.576(6) . ?
Gd2 Gd2 3.8330(9) 7_656 ?
Gd2 Gd1 3.8986(7) 7_656 ?
N3 H3A 0.8776 . ?
N5 O11 1.225(8) . ?
N5 O10 1.239(8) . ?
N5 O9 1.290(7) . ?
O7 Gd2 2.371(5) 7_656 ?
O8 Gd2 2.554(5) 7_656 ?
O12 Gd2 2.347(4) 7_656 ?
O12 H12 0.8350 . ?
N6 O14 1.172(14) . ?
N6 O13 1.181(13) . ?
N6 O15 1.233(13) . ?

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 C1 H1A 109.5 . . ?
O3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 O3 125.2(7) . . ?
C3 C2 C7 120.8(7) . . ?
O3 C2 C7 114.0(7) . . ?
C2 C3 C4 120.8(8) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.1(8) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 120.8(8) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 119.8(8) . . ?
C7 C6 C8 124.7(7) . . ?
C5 C6 C8 115.5(7) . . ?
O4 C7 C6 123.5(7) . . ?
O4 C7 C2 117.8(7) . . ?
C6 C7 C2 118.6(7) . . ?
N2 C8 C6 129.7(7) . . ?
N2 C8 H8 115.2 . . ?
C6 C8 H8 115.2 . . ?
N2 C9 C10 115.8(6) . . ?
N2 C9 H9A 108.3 . . ?
C10 C9 H9A 108.3 . . ?
N2 C9 H9B 108.3 . . ?
C10 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C12 C10 C11 109.6(6) . . ?
C12 C10 C9 110.6(7) . . ?
C11 C10 C9 106.6(6) . . ?
C12 C10 C13 110.7(7) . . ?
C11 C10 C13 106.7(6) . . ?
C9 C10 C13 112.3(6) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C10 113.6(6) . . ?
N1 C13 H13A 108.8 . . ?
C10 C13 H13A 108.8 . . ?
N1 C13 H13B 108.8 . . ?
C10 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
N1 C14 C15 129.1(7) . . ?
N1 C14 H14 115.5 . . ?
C15 C14 H14 115.5 . . ?
C20 C15 C16 122.1(8) . . ?
C20 C15 C14 123.5(8) . . ?
C16 C15 C14 114.4(7) . . ?
C17 C16 C15 120.5(9) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 119.9(9) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.0(8) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 O6 125.3(7) . . ?
C18 C19 C20 120.7(8) . . ?
O6 C19 C20 114.0(7) . . ?
N3 C42 C26 125.6(8) . . ?
N3 C42 H42 117.2 . . ?
C26 C42 H42 117.2 . . ?
O5 C20 C15 126.5(7) . . ?
O5 C20 C19 117.1(7) . . ?
C15 C20 C19 116.4(7) . . ?
O6 C21 H21A 109.5 . . ?
O6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 O1 123.2(8) . . ?
C23 C22 C27 122.9(8) . . ?
O1 C22 C27 113.8(7) . . ?
C22 C23 C24 118.5(9) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C25 C24 C23 121.4(9) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 119.1(9) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C42 C26 C27 121.5(8) . . ?
C42 C26 C25 116.1(8) . . ?
C27 C26 C25 122.2(8) . . ?
O2 C27 C26 123.7(8) . . ?
O2 C27 C22 120.4(7) . . ?
C26 C27 C22 115.8(8) . . ?
O1 C28 H28A 109.5 . . ?
O1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C30 112.8(7) . . ?
N3 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
N3 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C33 C30 C32 109.6(7) . . ?
C33 C30 C31 110.7(7) . . ?
C32 C30 C31 110.1(8) . . ?
C33 C30 C29 109.7(7) . . ?
C32 C30 C29 105.4(7) . . ?
C31 C30 C29 111.3(8) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C33 C30 112.5(7) . . ?
N4 C33 H33A 109.1 . . ?
C30 C33 H33A 109.1 . . ?
N4 C33 H33B 109.1 . . ?
C30 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
N4 C34 C35 122.6(7) . . ?
N4 C34 H34 118.7 . . ?
C35 C34 H34 118.7 . . ?
C40 C35 C36 117.7(7) . . ?
C40 C35 C34 120.7(7) . . ?
C36 C35 C34 121.5(7) . . ?
C37 C36 C35 121.3(8) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C36 C37 C38 120.7(8) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C39 C38 C37 118.7(8) . . ?
C39 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
C38 C39 O8 125.1(7) . . ?
C38 C39 C40 123.0(7) . . ?
O8 C39 C40 111.9(6) . . ?
O7 C40 C35 122.4(7) . . ?
O7 C40 C39 119.0(7) . . ?
C35 C40 C39 118.5(7) . . ?
O8 C41 H41A 109.5 . . ?
O8 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O8 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O2 Gd1 O5 129.37(17) . . ?
O2 Gd1 O12 156.11(16) . . ?
O5 Gd1 O12 72.78(16) . . ?
O2 Gd1 O9 78.72(17) . . ?
O5 Gd1 O9 149.27(17) . . ?
O12 Gd1 O9 77.81(16) . . ?
O2 Gd1 O4 125.63(17) . . ?
O5 Gd1 O4 67.60(16) . . ?
O12 Gd1 O4 67.16(16) . . ?
O9 Gd1 O4 108.75(17) . . ?
O2 Gd1 O7 100.64(17) . . ?
O5 Gd1 O7 88.10(16) . . ?
O12 Gd1 O7 67.94(15) . . ?
O9 Gd1 O7 72.57(17) . . ?
O4 Gd1 O7 133.47(16) . . ?
O2 Gd1 O1 65.38(17) . . ?
O5 Gd1 O1 77.99(17) . . ?
O12 Gd1 O1 136.09(16) . . ?
O9 Gd1 O1 131.30(17) . . ?
O4 Gd1 O1 71.74(17) . . ?
O7 Gd1 O1 143.20(16) . . ?
O2 Gd1 O3 72.43(17) . . ?
O5 Gd1 O3 125.90(16) . . ?
O12 Gd1 O3 103.07(16) . . ?
O9 Gd1 O3 69.30(17) . . ?
O4 Gd1 O3 61.92(16) . . ?
O7 Gd1 O3 141.87(16) . . ?
O1 Gd1 O3 69.17(16) . . ?
O2 Gd1 O6 72.75(17) . . ?
O5 Gd1 O6 63.10(16) . . ?
O12 Gd1 O6 119.62(16) . . ?
O9 Gd1 O6 128.13(17) . . ?
O4 Gd1 O6 123.10(16) . . ?
O7 Gd1 O6 71.39(16) . . ?
O1 Gd1 O6 71.92(16) . . ?
O3 Gd1 O6 135.71(16) . . ?
O2 Gd1 Gd2 161.74(12) . . ?
O5 Gd1 Gd2 41.51(12) . . ?
O12 Gd1 Gd2 40.88(11) . . ?
O9 Gd1 Gd2 115.17(12) . . ?
O4 Gd1 Gd2 40.64(11) . . ?
O7 Gd1 Gd2 95.11(11) . . ?
O1 Gd1 Gd2 96.43(12) . . ?
O3 Gd1 Gd2 100.52(11) . . ?
O6 Gd1 Gd2 104.07(11) . . ?
O2 Gd1 Gd2 135.47(13) . 7_656 ?
O5 Gd1 Gd2 70.46(12) . 7_656 ?
O12 Gd1 Gd2 34.44(11) . 7_656 ?
O9 Gd1 Gd2 80.31(12) . 7_656 ?
O4 Gd1 Gd2 98.23(12) . 7_656 ?
O7 Gd1 Gd2 35.24(11) . 7_656 ?
O1 Gd1 Gd2 148.30(12) . 7_656 ?
O3 Gd1 Gd2 133.51(11) . 7_656 ?
O6 Gd1 Gd2 90.72(11) . 7_656 ?
Gd2 Gd1 Gd2 61.487(12) . 7_656 ?
O12 Gd2 O4 132.76(16) 7_656 . ?
O12 Gd2 O12 71.04(18) 7_656 . ?
O4 Gd2 O12 68.97(16) . . ?
O12 Gd2 O7 70.01(16) 7_656 7_656 ?
O4 Gd2 O7 148.33(17) . 7_656 ?
O12 Gd2 O7 109.74(16) . 7_656 ?
O12 Gd2 O5 77.02(16) 7_656 . ?
O4 Gd2 O5 68.27(17) . . ?
O12 Gd2 O5 73.24(16) . . ?
O7 Gd2 O5 143.10(17) 7_656 . ?
O12 Gd2 N1 80.73(17) 7_656 . ?
O4 Gd2 N1 116.80(18) . . ?
O12 Gd2 N1 140.22(18) . . ?
O7 Gd2 N1 85.08(18) 7_656 . ?
O5 Gd2 N1 73.51(18) . . ?
O12 Gd2 O8 113.06(16) 7_656 7_656 ?
O4 Gd2 O8 85.36(17) . 7_656 ?
O12 Gd2 O8 82.24(16) . 7_656 ?
O7 Gd2 O8 63.51(16) 7_656 7_656 ?
O5 Gd2 O8 148.88(16) . 7_656 ?
N1 Gd2 O8 135.73(18) . 7_656 ?
O12 Gd2 N2 151.51(18) 7_656 . ?
O4 Gd2 N2 73.15(18) . . ?
O12 Gd2 N2 137.33(18) . . ?
O7 Gd2 N2 92.51(18) 7_656 . ?
O5 Gd2 N2 109.99(18) . . ?
N1 Gd2 N2 75.3(2) . . ?
O8 Gd2 N2 75.77(17) 7_656 . ?
O12 Gd2 Gd1 90.94(11) 7_656 . ?
O4 Gd2 Gd1 41.98(12) . . ?
O12 Gd2 Gd1 41.91(11) . . ?
O7 Gd2 Gd1 151.18(11) 7_656 . ?
O5 Gd2 Gd1 41.04(12) . . ?
N1 Gd2 Gd1 113.83(14) . . ?
O8 Gd2 Gd1 107.97(11) 7_656 . ?
N2 Gd2 Gd1 112.69(14) . . ?
O12 Gd2 Gd2 35.65(11) 7_656 7_656 ?
O4 Gd2 Gd2 101.22(12) . 7_656 ?
O12 Gd2 Gd2 35.39(11) . 7_656 ?
O7 Gd2 Gd2 89.93(12) 7_656 7_656 ?
O5 Gd2 Gd2 71.63(11) . 7_656 ?
N1 Gd2 Gd2 112.02(14) . 7_656 ?
O8 Gd2 Gd2 99.01(11) 7_656 7_656 ?
N2 Gd2 Gd2 172.45(14) . 7_656 ?
Gd1 Gd2 Gd2 63.348(16) . 7_656 ?
O12 Gd2 Gd1 35.51(11) 7_656 7_656 ?
O4 Gd2 Gd1 150.93(12) . 7_656 ?
O12 Gd2 Gd1 83.22(11) . 7_656 ?
O7 Gd2 Gd1 36.31(12) 7_656 7_656 ?
O5 Gd2 Gd1 112.51(12) . 7_656 ?
N1 Gd2 Gd1 89.86(13) . 7_656 ?
O8 Gd2 Gd1 82.57(11) 7_656 7_656 ?
N2 Gd2 Gd1 128.35(14) . 7_656 ?
Gd1 Gd2 Gd1 118.514(12) . 7_656 ?
Gd2 Gd2 Gd1 55.166(15) 7_656 7_656 ?
C14 N1 C13 115.8(6) . . ?
C14 N1 Gd2 128.3(5) . . ?
C13 N1 Gd2 115.2(5) . . ?
C8 N2 C9 114.3(6) . . ?
C8 N2 Gd2 127.1(5) . . ?
C9 N2 Gd2 118.5(5) . . ?
C42 N3 C29 126.7(7) . . ?
C42 N3 H3A 111.0 . . ?
C29 N3 H3A 122.0 . . ?
C34 N4 C33 117.2(7) . . ?
O11 N5 O10 122.4(7) . . ?
O11 N5 O9 119.0(7) . . ?
O10 N5 O9 118.5(7) . . ?
C22 O1 C28 117.2(6) . . ?
C22 O1 Gd1 116.0(4) . . ?
C28 O1 Gd1 126.8(5) . . ?
C27 O2 Gd1 122.4(5) . . ?
C2 O3 C1 116.5(6) . . ?
C2 O3 Gd1 117.6(4) . . ?
C1 O3 Gd1 125.4(4) . . ?
C7 O4 Gd2 137.8(5) . . ?
C7 O4 Gd1 124.7(5) . . ?
Gd2 O4 Gd1 97.38(17) . . ?
C20 O5 Gd1 128.0(4) . . ?
C20 O5 Gd2 132.7(4) . . ?
Gd1 O5 Gd2 97.45(18) . . ?
C19 O6 C21 113.7(6) . . ?
C19 O6 Gd1 117.6(4) . . ?
C21 O6 Gd1 128.6(4) . . ?
C40 O7 Gd2 114.7(4) . 7_656 ?
C40 O7 Gd1 129.0(4) . . ?
Gd2 O7 Gd1 108.45(18) 7_656 . ?
C39 O8 C41 115.8(6) . . ?
C39 O8 Gd2 111.4(4) . 7_656 ?
C41 O8 Gd2 126.7(5) . 7_656 ?
N5 O9 Gd1 132.3(5) . . ?
Gd2 O12 Gd2 108.96(18) 7_656 . ?
Gd2 O12 Gd1 110.05(18) 7_656 . ?
Gd2 O12 Gd1 97.21(16) . . ?
Gd2 O12 H12 114.0 7_656 . ?
Gd2 O12 H12 121.5 . . ?
Gd1 O12 H12 103.0 . . ?
O14 N6 O13 118.8(13) . . ?
O14 N6 O15 120.5(13) . . ?
O13 N6 O15 120.5(13) . . ?

_refine_diff_density_max         0.981
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.176



####################################################################### 
# 
# 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_ligand
_database_code_depnum_ccdc_archive 'CCDC 2160278'
loop_
_audit_author_name
_audit_author_address
'Zaichao Zhang'
;Huaiyin Normal Universit
China
;
_audit_update_record             
;
2022-07-10 deposited with the CCDC.	2022-07-25 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         'C21 H26 N2 O4'
_chemical_formula_sum            'C21 H26 N2 O4'
_chemical_formula_weight         370.44

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0277(4)
_cell_length_b                   13.5623(4)
_cell_length_c                   13.8395(5)
_cell_angle_alpha                108.0940(10)
_cell_angle_beta                 107.9440(10)
_cell_angle_gamma                110.0100(10)
_cell_volume                     1934.75(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4592
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      25.24

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.270
_exptl_absorpt_coefficient_mu    0.088
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6861
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 2 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16380
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.042
_diffrn_reflns_theta_max         25.378
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7053
_reflns_number_gt                5009
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       APEX3
_computing_data_reduction        APEX3
_computing_structure_solution    'SHELXS-2013/1 (Bruker, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0520P)²+0.3819P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7053
_refine_ls_number_parameters     511
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1119
_refine_ls_wR_factor_gt          0.0946
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_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
C1A C 0.85598(15) 1.15077(15) 0.51942(16) 0.0258(4) Uani 1 1 d . . . . .
H1A H 0.8286 1.1994 0.5577 0.031 Uiso 1 1 calc R U . . .
C2A C 0.87885(16) 1.07981(16) 0.66351(16) 0.0256(4) Uani 1 1 d . . . . .
H2A1 H 0.9002 1.1585 0.7208 0.031 Uiso 1 1 calc R U . . .
H2A2 H 0.9385 1.0565 0.6995 0.031 Uiso 1 1 calc R U . . .
C3A C 0.74760(16) 0.98864(16) 0.63119(16) 0.0265(4) Uani 1 1 d . . . . .
C4A C 0.71144(16) 0.86960(16) 0.53608(17) 0.0309(4) Uani 1 1 d . . . . .
H4A1 H 0.7215 0.8808 0.4716 0.037 Uiso 1 1 calc R U . . .
H4A2 H 0.7670 0.8396 0.5657 0.037 Uiso 1 1 calc R U . . .
C5A C 0.55170(17) 0.67210(16) 0.45361(17) 0.0305(4) Uani 1 1 d . . . . .
H5A H 0.6117 0.6478 0.4522 0.037 Uiso 1 1 calc R U . . .
C6A C 0.89843(17) 1.08779(16) 0.25499(17) 0.0296(4) Uani 1 1 d . . . . .
C7A C 0.90081(15) 1.08114(15) 0.35789(16) 0.0250(4) Uani 1 1 d . . . . .
C8A C 0.85658(15) 1.14998(15) 0.41743(16) 0.0247(4) Uani 1 1 d . . . . .
C9A C 0.80943(17) 1.21545(17) 0.37343(18) 0.0314(4) Uani 1 1 d . . . . .
H9A H 0.7800 1.2598 0.4137 0.038 Uiso 1 1 calc R U . . .
C10A C 0.80602(18) 1.21524(18) 0.27415(18) 0.0351(5) Uani 1 1 d . . . . .
H10A H 0.7723 1.2576 0.2443 0.042 Uiso 1 1 calc R U . . .
C11A C 0.85268(17) 1.15187(17) 0.21541(18) 0.0333(4) Uani 1 1 d . . . . .
H11A H 0.8522 1.1540 0.1473 0.040 Uiso 1 1 calc R U . . .
C12A C 0.9527(2) 1.0332(2) 0.1049(2) 0.0507(6) Uani 1 1 d . . . . .
H12A H 0.8701 1.0055 0.0455 0.076 Uiso 1 1 calc R U . . .
H12B H 0.9872 0.9845 0.0748 0.076 Uiso 1 1 calc R U . . .
H12C H 1.0061 1.1162 0.1272 0.076 Uiso 1 1 calc R U . . .
C13A C 0.65511(18) 1.03087(17) 0.5910(2) 0.0372(5) Uani 1 1 d . . . . .
H13A H 0.6450 1.0288 0.5171 0.056 Uiso 1 1 calc R U . . .
H13B H 0.6857 1.1122 0.6479 0.056 Uiso 1 1 calc R U . . .
H13C H 0.5754 0.9787 0.5824 0.056 Uiso 1 1 calc R U . . .
C14A C 0.7519(2) 0.9770(2) 0.73869(19) 0.0432(5) Uani 1 1 d . . . . .
H14A H 0.6701 0.9188 0.7208 0.065 Uiso 1 1 calc R U . . .
H14B H 0.7765 1.0540 0.7995 0.065 Uiso 1 1 calc R U . . .
H14C H 0.8117 0.9507 0.7646 0.065 Uiso 1 1 calc R U . . .
C15A C 0.21343(17) 0.52997(17) 0.37203(17) 0.0297(4) Uani 1 1 d . . . . .
C16A C 0.33484(17) 0.61705(16) 0.41287(16) 0.0274(4) Uani 1 1 d . . . . .
C17A C 0.42420(17) 0.58301(16) 0.40898(17) 0.0294(4) Uani 1 1 d . . . . .
C18A C 0.39012(19) 0.46249(17) 0.3639(2) 0.0396(5) Uani 1 1 d . . . . .
H18A H 0.4503 0.4387 0.3614 0.048 Uiso 1 1 calc R U . . .
C19A C 0.27084(19) 0.37813(18) 0.3231(2) 0.0424(5) Uani 1 1 d . . . . .
H19A H 0.2490 0.2966 0.2925 0.051 Uiso 1 1 calc R U . . .
C20A C 0.18169(18) 0.41175(17) 0.32648(17) 0.0350(5) Uani 1 1 d . . . . .
H20A H 0.0990 0.3531 0.2974 0.042 Uiso 1 1 calc R U . . .
C21A C 0.01176(18) 0.4898(2) 0.3484(2) 0.0462(6) Uani 1 1 d . . . . .
H21A H -0.0268 0.4329 0.2671 0.069 Uiso 1 1 calc R U . . .
H21B H -0.0356 0.5311 0.3596 0.069 Uiso 1 1 calc R U . . .
H21C H 0.0130 0.4476 0.3944 0.069 Uiso 1 1 calc R U . . .
C1B C 0.29981(15) 0.26926(16) 0.76722(16) 0.0252(4) Uani 1 1 d . . . . .
H1B H 0.2364 0.1889 0.7234 0.030 Uiso 1 1 calc R U . . .
C2B C 0.40862(16) 0.21520(16) 0.90046(17) 0.0269(4) Uani 1 1 d . . . . .
H2B1 H 0.3307 0.1390 0.8562 0.032 Uiso 1 1 calc R U . . .
H2B2 H 0.4277 0.2458 0.9823 0.032 Uiso 1 1 calc R U . . .
C3B C 0.51282(16) 0.19278(16) 0.88687(17) 0.0274(4) Uani 1 1 d . . . . .
C4B C 0.63214(16) 0.31231(17) 0.95327(18) 0.0330(4) Uani 1 1 d . . . . .
H4B1 H 0.6217 0.3638 0.9181 0.040 Uiso 1 1 calc R U . . .
H4B2 H 0.6468 0.3516 1.0333 0.040 Uiso 1 1 calc R U . . .
C5B C 0.79409(17) 0.34562(16) 0.90377(17) 0.0308(4) Uani 1 1 d . . . . .
H5B H 0.7600 0.3807 0.8629 0.037 Uiso 1 1 calc R U . . .
C6B C 0.37334(16) 0.54801(16) 0.73755(16) 0.0267(4) Uani 1 1 d . . . . .
C7B C 0.38456(16) 0.47277(16) 0.78919(16) 0.0262(4) Uani 1 1 d . . . . .
C8B C 0.28976(15) 0.35132(16) 0.72582(16) 0.0247(4) Uani 1 1 d . . . . .
C9B C 0.18918(16) 0.31037(17) 0.61973(16) 0.0289(4) Uani 1 1 d . . . . .
H9B H 0.1260 0.2300 0.5795 0.035 Uiso 1 1 calc R U . . .
C10B C 0.18196(17) 0.38546(18) 0.57452(18) 0.0337(4) Uani 1 1 d . . . . .
H10B H 0.1140 0.3571 0.5029 0.040 Uiso 1 1 calc R U . . .
C11B C 0.27529(17) 0.50531(17) 0.63392(17) 0.0307(4) Uani 1 1 d . . . . .
H11B H 0.2699 0.5568 0.6015 0.037 Uiso 1 1 calc R U . . .
C12B C 0.47493(19) 0.73973(18) 0.7506(2) 0.0385(5) Uani 1 1 d . . . . .
H12D H 0.4759 0.7045 0.6776 0.058 Uiso 1 1 calc R U . . .
H12E H 0.5500 0.8164 0.8025 0.058 Uiso 1 1 calc R U . . .
H12F H 0.4025 0.7514 0.7367 0.058 Uiso 1 1 calc R U . . .
C13B C 0.48066(19) 0.13487(19) 0.76022(18) 0.0423(5) Uani 1 1 d . . . . .
H13D H 0.5455 0.1172 0.7526 0.063 Uiso 1 1 calc R U . . .
H13E H 0.4740 0.1891 0.7286 0.063 Uiso 1 1 calc R U . . .
H13F H 0.4018 0.0612 0.7182 0.063 Uiso 1 1 calc R U . . .
C14B C 0.5259(2) 0.1102(2) 0.9381(2) 0.0443(6) Uani 1 1 d . . . . .
H14D H 0.4476 0.0361 0.8974 0.066 Uiso 1 1 calc R U . . .
H14E H 0.5475 0.1486 1.0195 0.066 Uiso 1 1 calc R U . . .
H14F H 0.5909 0.0930 0.9301 0.066 Uiso 1 1 calc R U . . .
C15B C 1.07524(17) 0.30529(17) 0.97809(17) 0.0320(4) Uani 1 1 d . . . . .
C16B C 0.96304(16) 0.29979(16) 0.97143(16) 0.0282(4) Uani 1 1 d . . . . .
C17B C 0.90655(16) 0.34466(16) 0.90705(16) 0.0286(4) Uani 1 1 d . . . . .
C18B C 0.96145(18) 0.39382(17) 0.84862(18) 0.0351(5) Uani 1 1 d . . . . .
H18B H 0.9232 0.4244 0.8046 0.042 Uiso 1 1 calc R U . . .
C19B C 1.07026(19) 0.39790(18) 0.85491(19) 0.0388(5) Uani 1 1 d . . . . .
H19B H 1.1065 0.4305 0.8146 0.047 Uiso 1 1 calc R U . . .
C20B C 1.12723(18) 0.35460(17) 0.91994(18) 0.0363(5) Uani 1 1 d . . . . .
H20B H 1.2031 0.3588 0.9247 0.044 Uiso 1 1 calc R U . . .
C21B C 1.2385(2) 0.2661(2) 1.0532(2) 0.0559(7) Uani 1 1 d . . . . .
H21D H 1.2296 0.2235 0.9769 0.084 Uiso 1 1 calc R U . . .
H21E H 1.2643 0.2305 1.1012 0.084 Uiso 1 1 calc R U . . .
H21F H 1.3008 0.3495 1.0886 0.084 Uiso 1 1 calc R U . . .
N1A N 0.89049(13) 1.08917(13) 0.56463(13) 0.0245(3) Uani 1 1 d D . . . .
H1AA H 0.9180(17) 1.0468(16) 0.5269(17) 0.029 Uiso 1 1 d D U . . .
N2A N 0.58357(14) 0.78226(13) 0.49454(14) 0.0320(4) Uani 1 1 d . . . . .
N1B N 0.39119(14) 0.29914(14) 0.86165(14) 0.0281(4) Uani 1 1 d D . . . .
H1BA H 0.448(2) 0.376(2) 0.904(3) 0.034 Uiso 0.62(3) 1 d D U P A 1
N2B N 0.73984(14) 0.30050(14) 0.95444(14) 0.0307(4) Uani 1 1 d . . . . .
O1A O 0.94493(14) 1.02383(13) 0.20278(12) 0.0410(4) Uani 1 1 d . . . . .
O2A O 0.94056(12) 1.01831(11) 0.39326(11) 0.0310(3) Uani 1 1 d . . . . .
O3A O 0.13540(12) 0.57420(12) 0.38363(13) 0.0401(4) Uani 1 1 d . . . . .
O4A O 0.36118(13) 0.73174(12) 0.45625(14) 0.0413(4) Uani 1 1 d D . . . .
H4AA H 0.4350(15) 0.7700(19) 0.473(2) 0.050 Uiso 1 1 d D U . . .
O1B O 0.46961(12) 0.66240(11) 0.80138(12) 0.0348(3) Uani 1 1 d . . . . .
O2B O 0.47756(12) 0.51470(12) 0.88769(12) 0.0362(3) Uani 1 1 d D . . . .
H2BA H 0.480(5) 0.457(4) 0.893(5) 0.043 Uiso 0.38(3) 1 d D U P A 2
O3B O 1.12251(12) 0.25840(14) 1.04249(13) 0.0417(4) Uani 1 1 d . . . . .
O4B O 0.91346(12) 0.25102(13) 1.02894(12) 0.0354(3) Uani 1 1 d D . . . .
H4BA H 0.8476(16) 0.2580(19) 1.0169(19) 0.042 Uiso 1 1 d 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
C1A N1A 1.304(2) . ?
C1A C8A 1.411(2) . ?
C1A H1A 0.9500 . ?
C2A N1A 1.461(2) . ?
C2A C3A 1.546(2) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4A 1.529(2) . ?
C3A C14A 1.531(3) . ?
C3A C13A 1.532(2) . ?
C4A N2A 1.465(2) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A N2A 1.277(2) . ?
C5A C17A 1.460(3) . ?
C5A H5A 0.9500 . ?
C6A C11A 1.364(3) . ?
C6A O1A 1.372(2) . ?
C6A C7A 1.446(3) . ?
C7A O2A 1.280(2) . ?
C7A C8A 1.437(2) . ?
C8A C9A 1.419(2) . ?
C9A C10A 1.360(3) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.413(3) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
C12A O1A 1.430(2) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A O3A 1.370(2) . ?
C15A C20A 1.377(3) . ?
C15A C16A 1.404(2) . ?
C16A O4A 1.351(2) . ?
C16A C17A 1.401(2) . ?
C17A C18A 1.399(3) . ?
C18A C19A 1.373(3) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.393(3) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C21A O3A 1.432(2) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C1B N1B 1.293(2) . ?
C1B C8B 1.426(2) . ?
C1B H1B 0.9500 . ?
C2B N1B 1.455(2) . ?
C2B C3B 1.541(2) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3B C13B 1.527(3) . ?
C3B C14B 1.528(3) . ?
C3B C4B 1.536(2) . ?
C4B N2B 1.462(2) . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
C5B N2B 1.281(2) . ?
C5B C17B 1.456(2) . ?
C5B H5B 0.9500 . ?
C6B C11B 1.369(3) . ?
C6B O1B 1.376(2) . ?
C6B C7B 1.437(3) . ?
C7B O2B 1.296(2) . ?
C7B C8B 1.432(2) . ?
C8B C9B 1.411(3) . ?
C9B C10B 1.365(3) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.413(3) . ?
C10B H10B 0.9500 . ?
C11B H11B 0.9500 . ?
C12B O1B 1.428(2) . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B O3B 1.364(2) . ?
C15B C20B 1.383(3) . ?
C15B C16B 1.410(2) . ?
C16B O4B 1.356(2) . ?
C16B C17B 1.395(3) . ?
C17B C18B 1.405(3) . ?
C18B C19B 1.374(3) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.386(3) . ?
C19B H19B 0.9500 . ?
C20B H20B 0.9500 . ?
C21B O3B 1.436(2) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
N1A H1AA 0.895(17) . ?
N1B H1BA 0.90(2) . ?
O4A H4AA 0.832(16) . ?
O2B H2BA 0.82(2) . ?
O4B H4BA 0.866(15) . ?

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
N1A C1A C8A 124.33(16) . . ?
N1A C1A H1A 117.8 . . ?
C8A C1A H1A 117.8 . . ?
N1A C2A C3A 112.75(15) . . ?
N1A C2A H2A1 109.0 . . ?
C3A C2A H2A1 109.0 . . ?
N1A C2A H2A2 109.0 . . ?
C3A C2A H2A2 109.0 . . ?
H2A1 C2A H2A2 107.8 . . ?
C4A C3A C14A 110.09(16) . . ?
C4A C3A C13A 110.30(16) . . ?
C14A C3A C13A 109.71(16) . . ?
C4A C3A C2A 108.71(14) . . ?
C14A C3A C2A 107.37(15) . . ?
C13A C3A C2A 110.60(15) . . ?
N2A C4A C3A 111.23(14) . . ?
N2A C4A H4A1 109.4 . . ?
C3A C4A H4A1 109.4 . . ?
N2A C4A H4A2 109.4 . . ?
C3A C4A H4A2 109.4 . . ?
H4A1 C4A H4A2 108.0 . . ?
N2A C5A C17A 120.84(16) . . ?
N2A C5A H5A 119.6 . . ?
C17A C5A H5A 119.6 . . ?
C11A C6A O1A 124.49(17) . . ?
C11A C6A C7A 121.74(17) . . ?
O1A C6A C7A 113.77(16) . . ?
O2A C7A C8A 122.64(16) . . ?
O2A C7A C6A 121.73(16) . . ?
C8A C7A C6A 115.62(15) . . ?
C1A C8A C9A 118.72(16) . . ?
C1A C8A C7A 120.29(16) . . ?
C9A C8A C7A 120.96(17) . . ?
C10A C9A C8A 120.66(18) . . ?
C10A C9A H9A 119.7 . . ?
C8A C9A H9A 119.7 . . ?
C9A C10A C11A 119.92(18) . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C6A C11A C10A 121.03(18) . . ?
C6A C11A H11A 119.5 . . ?
C10A C11A H11A 119.5 . . ?
O1A C12A H12A 109.5 . . ?
O1A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
O1A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C3A C13A H13A 109.5 . . ?
C3A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C3A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C3A C14A H14A 109.5 . . ?
C3A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C3A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
O3A C15A C20A 125.47(17) . . ?
O3A C15A C16A 114.18(16) . . ?
C20A C15A C16A 120.34(17) . . ?
O4A C16A C17A 122.39(16) . . ?
O4A C16A C15A 118.07(16) . . ?
C17A C16A C15A 119.53(16) . . ?
C18A C17A C16A 119.07(17) . . ?
C18A C17A C5A 120.40(16) . . ?
C16A C17A C5A 120.52(16) . . ?
C19A C18A C17A 120.85(18) . . ?
C19A C18A H18A 119.6 . . ?
C17A C18A H18A 119.6 . . ?
C18A C19A C20A 120.18(19) . . ?
C18A C19A H19A 119.9 . . ?
C20A C19A H19A 119.9 . . ?
C15A C20A C19A 120.02(18) . . ?
C15A C20A H20A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
O3A C21A H21A 109.5 . . ?
O3A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
O3A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
N1B C1B C8B 123.05(17) . . ?
N1B C1B H1B 118.5 . . ?
C8B C1B H1B 118.5 . . ?
N1B C2B C3B 113.06(14) . . ?
N1B C2B H2B1 109.0 . . ?
C3B C2B H2B1 109.0 . . ?
N1B C2B H2B2 109.0 . . ?
C3B C2B H2B2 109.0 . . ?
H2B1 C2B H2B2 107.8 . . ?
C13B C3B C14B 110.11(17) . . ?
C13B C3B C4B 110.47(15) . . ?
C14B C3B C4B 110.53(17) . . ?
C13B C3B C2B 110.35(16) . . ?
C14B C3B C2B 107.07(14) . . ?
C4B C3B C2B 108.23(14) . . ?
N2B C4B C3B 112.96(15) . . ?
N2B C4B H4B1 109.0 . . ?
C3B C4B H4B1 109.0 . . ?
N2B C4B H4B2 109.0 . . ?
C3B C4B H4B2 109.0 . . ?
H4B1 C4B H4B2 107.8 . . ?
N2B C5B C17B 121.94(18) . . ?
N2B C5B H5B 119.0 . . ?
C17B C5B H5B 119.0 . . ?
C11B C6B O1B 125.32(17) . . ?
C11B C6B C7B 121.18(17) . . ?
O1B C6B C7B 113.50(16) . . ?
O2B C7B C8B 122.86(16) . . ?
O2B C7B C6B 120.45(17) . . ?
C8B C7B C6B 116.68(17) . . ?
C9B C8B C1B 119.37(17) . . ?
C9B C8B C7B 120.72(16) . . ?
C1B C8B C7B 119.83(16) . . ?
C10B C9B C8B 120.47(18) . . ?
C10B C9B H9B 119.8 . . ?
C8B C9B H9B 119.8 . . ?
C9B C10B C11B 120.16(18) . . ?
C9B C10B H10B 119.9 . . ?
C11B C10B H10B 119.9 . . ?
C6B C11B C10B 120.76(17) . . ?
C6B C11B H11B 119.6 . . ?
C10B C11B H11B 119.6 . . ?
O1B C12B H12D 109.5 . . ?
O1B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
O1B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C3B C13B H13D 109.5 . . ?
C3B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C3B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C3B C14B H14D 109.5 . . ?
C3B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C3B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
O3B C15B C20B 125.52(17) . . ?
O3B C15B C16B 115.10(16) . . ?
C20B C15B C16B 119.37(18) . . ?
O4B C16B C17B 121.87(15) . . ?
O4B C16B C15B 118.49(17) . . ?
C17B C16B C15B 119.64(16) . . ?
C16B C17B C18B 119.64(17) . . ?
C16B C17B C5B 120.62(16) . . ?
C18B C17B C5B 119.69(18) . . ?
C19B C18B C17B 120.27(19) . . ?
C19B C18B H18B 119.9 . . ?
C17B C18B H18B 119.9 . . ?
C18B C19B C20B 120.15(18) . . ?
C18B C19B H19B 119.9 . . ?
C20B C19B H19B 119.9 . . ?
C15B C20B C19B 120.93(17) . . ?
C15B C20B H20B 119.5 . . ?
C19B C20B H20B 119.5 . . ?
O3B C21B H21D 109.5 . . ?
O3B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
O3B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C1A N1A C2A 124.90(15) . . ?
C1A N1A H1AA 114.5(12) . . ?
C2A N1A H1AA 120.5(12) . . ?
C5A N2A C4A 119.74(15) . . ?
C1B N1B C2B 123.89(16) . . ?
C1B N1B H1BA 117(2) . . ?
C2B N1B H1BA 119(2) . . ?
C5B N2B C4B 118.34(16) . . ?
C6A O1A C12A 116.40(15) . . ?
C15A O3A C21A 116.63(16) . . ?
C16A O4A H4AA 105.1(16) . . ?
C6B O1B C12B 117.59(16) . . ?
C7B O2B H2BA 106(4) . . ?
C15B O3B C21B 116.06(16) . . ?
C16B O4B H4BA 105.1(14) . . ?

_refine_diff_density_max         0.168
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.042

