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

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

data_an-2
_database_code_depnum_ccdc_archive 'CCDC 1967108'
loop_
_audit_author_name
_audit_author_address
Ana
;NingXia university
China
;
_audit_update_record             
;
2019-11-21 deposited with the CCDC.	2020-01-30 downloaded from the CCDC.
;
_audit_creation_date             2018-05-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C86 H56 Eu4 N6 O32, C5 H4 N'
_chemical_formula_sum            'C91 H60 Eu4 N7 O32'
_chemical_formula_weight         2371.30
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 '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                   11.5375(16)
_cell_length_b                   14.0705(6)
_cell_length_c                   14.9602(10)
_cell_angle_alpha                90.864(4)
_cell_angle_beta                 106.952(11)
_cell_angle_gamma                93.424(8)
_cell_volume                     2317.6(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3743
_cell_measurement_temperature    292.5(5)
_cell_measurement_theta_max      72.5740
_cell_measurement_theta_min      4.2940
_shelx_estimated_absorpt_T_max   0.144
_shelx_estimated_absorpt_T_min   0.125
_exptl_absorpt_coefficient_mu    19.812
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1163
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.1024
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12730
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        65.999
_diffrn_reflns_theta_max         65.999
_diffrn_reflns_theta_min         4.015
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.5(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  32.00   1.00    3.00    --  -41.14  57.00-120.00   99
  2  ω   -128.00 -34.00   1.00    3.00    --  -41.14 178.00-120.00   94
  3  ω     13.00 113.00   1.00    3.00    --   41.14  57.00 120.00  100
  4  ω     97.00 178.00   1.00    6.00    --  106.40  30.00  60.00   81
  5  ω     36.00 117.00   1.00    6.00    --  106.40-125.00 -60.00   81
  6  ω    151.00 178.00   1.00    6.00    --  106.40  61.00-150.00   27
  7  ω     79.00 124.00   1.00    6.00    --  106.40  61.00-150.00   45
  8  ω     53.00 116.00   1.00    6.00    --  106.40-125.00  90.00   63
  9  ω     94.00 178.00   1.00    6.00    --  106.40 125.00  90.00   84
 10  ω     76.00 169.00   1.00    6.00    --  106.40  77.00 -90.00   93
 11  ω     83.00 178.00   1.00    6.00    --  106.40  77.00 150.00   95
 12  ω     35.00 134.00   1.00    6.00    --  106.40 -77.00  90.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0145459000
_diffrn_orient_matrix_UB_12      0.0925201000
_diffrn_orient_matrix_UB_13      -0.0505890000
_diffrn_orient_matrix_UB_21      -0.1091579000
_diffrn_orient_matrix_UB_22      -0.0347989000
_diffrn_orient_matrix_UB_23      -0.0833681000
_diffrn_orient_matrix_UB_31      -0.0862949000
_diffrn_orient_matrix_UB_32      0.0476834000
_diffrn_orient_matrix_UB_33      0.0457556000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5655
_reflns_number_total             7980
_reflns_odcompleteness_completeness 98.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.163
_refine_diff_density_min         -3.499
_refine_diff_density_rms         0.218
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         7980
_refine_ls_number_restraints     402
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0908
_refine_ls_restrained_S_all      1.004
_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)+(0.1732P)²+6.6493P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2420
_refine_ls_wR_factor_ref         0.2840
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
N2 \\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim N1 \\sim C22 \\sim
C23 \\sim C24 \\sim C25 \\sim C26: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(C12) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C1A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(N2)
\\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C26) \\sim Ueq,
Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(N1)
\\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C0AA) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C11A)
\\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C38) \\sim Ueq,
Uanis(C37) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C6A)
\\sim Ueq, Uanis(C10A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(N6) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: N4(0.5) C0AA(0.5) C1A(0.5) C2A(0.5) H2A(0.5) C3A(0.5) H3AA(0.5)
 N2(0.5) C4A(0.5) H4A(0.5) C5A(0.5) H5A(0.5) C9A(0.5) H9A(0.5) C10A(0.5)
 H10A(0.5) C37(0.5) H37(0.5) C38(0.5) H38(0.5) N5(0.5) C6A(0.5) C7A(0.5)
 H7A(0.5) C8A(0.5) H8A(0.5) C11A(0.5) H11A(0.5) C12A(0.5) H12A(0.5) C26(0.5)
 H26(0.5) C22(0.5) C23(0.5) H23(0.5) C24(0.5) H24(0.5) N1(0.5) C25(0.5)
 H25(0.5) C43(0.5) C46(0.5) H46(0.5) C47(0.5) H47(0.5) N6(0.5) C45(0.5)
 H45(0.5) C44(0.5) H44(0.5)
4.a Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
4.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C3(H3A), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C17(H17), C19(H19), C20(H20), C29(H29), C30(H30), C32(H32), C41(H41), C2A(H2A),
  C3A(H3AA), C4A(H4A), C5A(H5A), C9A(H9A), C10A(H10A), C37(H37), C38(H38),
 C42(H42), C7A(H7A), C8A(H8A), C11A(H11A), C12A(H12A), C26(H26), C23(H23),
 C24(H24), C25(H25), C46(H46), C47(H47), C45(H45), C44(H44)
4.c Fitted hexagon refined as free rotating group:
 C1A(C2A,C3A,N2,C4A,C5A), C26(C22,C23,C24,N1,C25), C43(C46,C47,N6,C45,C44)
;
_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
Eu1 Eu 0.94450(3) 0.06148(3) 0.60437(3) 0.03595(10) Uani 1 1 d . . . . .
Eu2 Eu 0.80404(3) 0.72705(3) 0.23957(3) 0.03895(10) Uani 1 1 d . . . . .
O1 O 0.2590(4) -0.1239(4) 0.4551(4) 0.0536(15) Uani 1 1 d . . . . .
O1W O 0.7092(8) 0.6747(6) 0.0796(6) 0.099(3) Uani 1 1 d . . . . .
H1WA H 0.6628 0.7185 0.0481 0.149 Uiso 1 1 d GR . . . .
H1WB H 0.6563 0.6252 0.0758 0.149 Uiso 1 1 d GR . . . .
O2 O 0.2322(5) -0.0129(5) 0.3524(5) 0.0715(17) Uani 1 1 d . . . . .
O2W O 0.8869(7) 0.6749(5) 0.3979(5) 0.068(2) Uani 1 1 d . . . . .
H2WA H 0.8496 0.6988 0.4368 0.101 Uiso 1 1 d GR . . . .
H2WB H 0.9628 0.6993 0.4218 0.101 Uiso 1 1 d GR . . . .
O3 O 0.8701(4) -0.0178(4) 0.4466(3) 0.0422(13) Uani 1 1 d . . . . .
O4 O 0.8286(5) -0.1317(4) 0.3418(4) 0.0465(13) Uani 1 1 d . . . . .
O5 O 1.0229(6) 0.0368(5) 0.7665(4) 0.0655(19) Uani 1 1 d . . . . .
O6 O 1.1446(6) 0.1525(4) 0.8562(4) 0.0609(17) Uani 1 1 d . . . . .
O7 O 0.9630(4) 0.2148(4) 0.6876(4) 0.0462(13) Uani 1 1 d . . . . .
O8 O 1.0124(5) 0.3228(5) 0.8016(5) 0.074(2) Uani 1 1 d . . . . .
O9 O 0.3707(5) 0.3231(5) 0.7165(5) 0.0753(19) Uani 1 1 d . . . . .
O10 O 0.3995(4) 0.2056(4) 0.8075(4) 0.0548(15) Uani 1 1 d . . . . .
O11 O 0.9717(5) 0.1713(4) 0.4947(4) 0.0496(14) Uani 1 1 d . . . . .
O12 O 1.0263(5) 0.1040(4) 0.3778(4) 0.0580(14) Uani 1 1 d . . . . .
O13 O 0.7988(7) 0.5609(4) 0.2350(5) 0.077(2) Uani 1 1 d . . . . .
O14 O 0.7967(10) 0.4817(6) 0.0998(6) 0.112(3) Uani 1 1 d . . . . .
N3 N 1.1192(13) 0.3981(11) 0.0093(10) 0.130(4) Uani 1 1 d . U . . .
H3 H 1.1582 0.4069 -0.0311 0.156 Uiso 1 1 calc R . . . .
C1 C 0.9801(7) 0.1666(5) 0.4112(5) 0.0464(18) Uani 1 1 d . . . . .
C2 C 0.9376(8) 0.2507(6) 0.3518(5) 0.057(2) Uani 1 1 d . . . . .
C3 C 0.9789(9) 0.2670(6) 0.2763(6) 0.071(2) Uani 1 1 d . . . . .
H3A H 1.0289 0.2247 0.2600 0.085 Uiso 1 1 calc R . . . .
C4 C 0.9451(9) 0.3486(6) 0.2230(6) 0.075(2) Uani 1 1 d . . . . .
C5 C 0.8612(10) 0.4055(6) 0.2438(6) 0.067(3) Uani 1 1 d . . . . .
C6 C 0.8279(9) 0.3907(7) 0.3254(6) 0.081(2) Uani 1 1 d . . . . .
H6 H 0.7827 0.4347 0.3452 0.097 Uiso 1 1 calc R . . . .
C7 C 0.8622(10) 0.3103(8) 0.3768(7) 0.082(3) Uani 1 1 d . . . . .
H7 H 0.8340 0.2972 0.4279 0.098 Uiso 1 1 calc R . . . .
C8 C 0.8118(10) 0.4883(7) 0.1879(7) 0.078(3) Uani 1 1 d . . . . .
C9 C 1.0019(10) 0.3655(7) 0.1466(7) 0.069(3) Uani 1 1 d . U . . .
C10 C 1.0045(12) 0.2980(10) 0.0834(8) 0.094(3) Uani 1 1 d . U . . .
H10 H 0.9689 0.2375 0.0863 0.113 Uiso 1 1 calc R . . . .
C11 C 1.0597(13) 0.3167(11) 0.0129(8) 0.100(3) Uani 1 1 d . U . . .
H11 H 1.0539 0.2697 -0.0329 0.121 Uiso 1 1 calc R . . . .
C12 C 1.1165(16) 0.4701(14) 0.0738(12) 0.128(4) Uani 1 1 d . U . . .
H12 H 1.1534 0.5302 0.0712 0.154 Uiso 1 1 calc R . . . .
C13 C 1.0608(12) 0.4525(11) 0.1393(9) 0.098(3) Uani 1 1 d . U . . .
H13 H 1.0617 0.5012 0.1823 0.118 Uiso 1 1 calc R . . . .
C14 C 0.7953(6) -0.0755(5) 0.3936(5) 0.0381(16) Uani 1 1 d . . . . .
C15 C 0.6652(6) -0.0752(5) 0.3923(5) 0.0411(18) Uani 1 1 d . . . . .
C16 C 0.5893(8) -0.0110(7) 0.3392(7) 0.068(3) Uani 1 1 d . . . . .
C17 C 0.4682(7) -0.0119(6) 0.3468(6) 0.057(2) Uani 1 1 d . . . . .
H17 H 0.4151 0.0306 0.3126 0.068 Uiso 1 1 calc R . . . .
C18 C 0.4293(6) -0.0730(6) 0.4024(5) 0.0440(19) Uani 1 1 d . . . . .
C19 C 0.5022(7) -0.1342(6) 0.4514(5) 0.049(2) Uani 1 1 d . . . . .
H19 H 0.4742 -0.1753 0.4898 0.059 Uiso 1 1 calc R . . . .
C20 C 0.6220(8) -0.1387(8) 0.4468(6) 0.060(2) Uani 1 1 d . . . . .
H20 H 0.6716 -0.1839 0.4799 0.072 Uiso 1 1 calc R . . . .
C21 C 0.2962(6) -0.0705(6) 0.4030(5) 0.0465(19) Uani 1 1 d . . . . .
C27 C 0.9354(7) 0.2718(5) 0.7417(6) 0.050(2) Uani 1 1 d . . . . .
C28 C 0.8030(6) 0.2727(5) 0.7384(5) 0.0388(17) Uani 1 1 d . . . . .
C29 C 0.7665(6) 0.2099(6) 0.8006(6) 0.048(2) Uani 1 1 d . . . . .
H29 H 0.8227 0.1711 0.8373 0.057 Uiso 1 1 calc R . . . .
C30 C 0.6461(7) 0.2052(7) 0.8078(6) 0.058(2) Uani 1 1 d . . . . .
H30 H 0.6210 0.1610 0.8451 0.070 Uiso 1 1 calc R . . . .
C31 C 0.5684(6) 0.2687(5) 0.7574(5) 0.0429(18) Uani 1 1 d . . . . .
C32 C 0.6015(7) 0.3306(6) 0.6988(6) 0.052(2) Uani 1 1 d . . . . .
H32 H 0.5449 0.3702 0.6636 0.062 Uiso 1 1 calc R . . . .
C33 C 0.7197(7) 0.3355(6) 0.6906(5) 0.050(2) Uani 1 1 d . . . . .
C34 C 0.4393(7) 0.2678(6) 0.7626(6) 0.0471(19) Uani 1 1 d . . . . .
C39 C 1.0734(7) 0.0778(6) 0.8447(5) 0.052(2) Uani 1 1 d . . . . .
C40 C 1.0397(7) 0.0388(6) 0.9265(5) 0.0462(19) Uani 1 1 d . . . . .
C41 C 0.9307(8) -0.0178(6) 0.9082(5) 0.056(2) Uani 1 1 d . . . . .
H41 H 0.8841 -0.0307 0.8467 0.067 Uiso 1 1 calc R . . A .
N4 N 0.798(2) 0.5698(17) 0.5411(16) 0.097(5) Uani 0.5 1 d . U P B 1
C0AA C 0.7617(13) 0.4186(11) 0.6431(10) 0.040(3) Uani 0.5 1 d . U P B 1
C1A C 0.6154(9) 0.0478(7) 0.2652(7) 0.050(3) Uani 0.5 1 d . U P C 1
C2A C 0.6669(12) 0.0182(9) 0.1971(9) 0.074(4) Uani 0.5 1 d G U P C 1
H2A H 0.6889 -0.0441 0.1954 0.089 Uiso 0.5 1 calc R . P C 1
C3A C 0.6855(16) 0.0818(13) 0.1317(10) 0.099(4) Uani 0.5 1 d G U P C 1
H3AA H 0.7199 0.0620 0.0861 0.119 Uiso 0.5 1 calc R . P C 1
N2 N 0.6526(18) 0.1750(11) 0.1342(11) 0.104(4) Uani 0.5 1 d G U P C 1
C4A C 0.6011(17) 0.2047(8) 0.2023(12) 0.101(4) Uani 0.5 1 d G U P C 1
H4A H 0.5791 0.2670 0.2040 0.121 Uiso 0.5 1 calc R . P C 1
C5A C 0.5825(12) 0.1411(8) 0.2678(9) 0.077(4) Uani 0.5 1 d G U P C 1
H5A H 0.5481 0.1609 0.3133 0.092 Uiso 0.5 1 calc R . P C 1
C9A C 0.835(2) 0.4059(18) 0.5898(15) 0.075(5) Uani 0.5 1 d . U P B 1
H9A H 0.8676 0.3477 0.5851 0.090 Uiso 0.5 1 calc R . P B 1
C10A C 0.8611(18) 0.4856(15) 0.5413(13) 0.063(4) Uani 0.5 1 d . U P B 1
H10A H 0.9191 0.4833 0.5094 0.076 Uiso 0.5 1 calc R . P B 1
C37 C 0.742(2) 0.5825(19) 0.5952(17) 0.088(5) Uani 0.5 1 d . U P B 1
H37 H 0.7265 0.6444 0.6088 0.106 Uiso 0.5 1 calc R . P B 1
C38 C 0.700(3) 0.511(2) 0.6361(18) 0.093(5) Uani 0.5 1 d . U P B 1
H38 H 0.6353 0.5177 0.6599 0.111 Uiso 0.5 1 calc R . P B 1
C42 C 0.8904(8) -0.0554(7) 0.9815(6) 0.056(2) Uani 1 1 d . U . D 1
H42 H 0.8168 -0.0914 0.9682 0.067 Uiso 1 1 calc R . . D 1
N5 N 0.7965(9) 0.5411(9) 0.5007(7) 0.038(3) Uani 0.5 1 d . U P B 2
C6A C 0.7412(14) 0.3996(11) 0.6129(10) 0.040(3) Uani 0.5 1 d . U P B 2
C7A C 0.6575(17) 0.4192(13) 0.5360(12) 0.057(4) Uani 0.5 1 d . U P B 2
H7A H 0.5824 0.3850 0.5174 0.068 Uiso 0.5 1 calc R . P B 2
C8A C 0.6859(19) 0.4944(16) 0.4823(14) 0.071(4) Uani 0.5 1 d . U P B 2
H8A H 0.6245 0.5128 0.4313 0.085 Uiso 0.5 1 calc R . P B 2
C11A C 0.8637(14) 0.4440(12) 0.6340(11) 0.045(3) Uani 0.5 1 d . U P B 2
H11A H 0.9277 0.4250 0.6829 0.054 Uiso 0.5 1 calc R . P B 2
C12A C 0.879(2) 0.5199(16) 0.5735(14) 0.069(4) Uani 0.5 1 d . U P B 2
H12A H 0.9528 0.5554 0.5887 0.083 Uiso 0.5 1 calc R . P B 2
C26 C 0.6118(9) 0.1618(8) 0.3077(7) 0.086(4) Uani 0.5 1 d . U P C 2
H26 H 0.5728 0.1774 0.3517 0.104 Uiso 0.5 1 calc R . P C 2
C22 C 0.6383(11) 0.0681(7) 0.2962(9) 0.067(4) Uani 0.5 1 d G U P C 2
C23 C 0.6965(14) 0.0448(9) 0.2303(10) 0.065(4) Uani 0.5 1 d G U P C 2
H23 H 0.7142 -0.0179 0.2227 0.078 Uiso 0.5 1 calc R . P C 2
C24 C 0.7282(14) 0.1152(12) 0.1759(10) 0.079(4) Uani 0.5 1 d G U P C 2
H24 H 0.7672 0.0996 0.1319 0.094 Uiso 0.5 1 calc R . P C 2
N1 N 0.7018(14) 0.2089(11) 0.1874(10) 0.097(4) Uani 0.5 1 d G U P C 2
C25 C 0.6435(12) 0.2322(8) 0.2533(9) 0.110(4) Uani 0.5 1 d G U P C 2
H25 H 0.6258 0.2949 0.2609 0.131 Uiso 0.5 1 calc R . P C 2
C43 C 0.7639(14) -0.0998(11) 0.9573(10) 0.100(5) Uani 0.5 1 d . U P E 2
C46 C 0.7395(19) -0.1724(14) 0.8890(13) 0.129(6) Uani 0.5 1 d G U P E 2
H46 H 0.7956 -0.1833 0.8568 0.155 Uiso 0.5 1 calc R . P E 2
C47 C 0.631(2) -0.2287(15) 0.8687(18) 0.222(6) Uani 0.5 1 d G U P E 2
H47 H 0.6149 -0.2772 0.8230 0.266 Uiso 0.5 1 calc R . P E 2
N6 N 0.5474(18) -0.2124(17) 0.917(2) 0.213(6) Uani 0.5 1 d G U P E 2
C45 C 0.5718(17) -0.1399(18) 0.9851(18) 0.129(6) Uani 0.5 1 d G U P E 2
H45 H 0.5157 -0.1290 1.0173 0.154 Uiso 0.5 1 calc R . P E 2
C44 C 0.6800(17) -0.0836(14) 1.0053(13) 0.099(5) Uani 0.5 1 d G U P E 2
H44 H 0.6964 -0.0350 1.0511 0.119 Uiso 0.5 1 calc R . P E 2


_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
Eu1 Eu1 4.1012(9) 2_756 ?
Eu1 O1 2.476(5) 2_656 ?
Eu1 O2 2.379(6) 2_656 ?
Eu1 O3 2.574(5) 2_756 ?
Eu1 O3 2.485(5) . ?
Eu1 O4 2.630(5) 2_756 ?
Eu1 O5 2.368(5) . ?
Eu1 O7 2.440(5) . ?
Eu1 O11 2.344(5) . ?
Eu1 O12 2.380(6) 2_756 ?
Eu1 C14 2.988(7) 2_756 ?
Eu1 C21 2.757(7) 2_656 ?
Eu2 Eu1 4.1870(7) 2_766 ?
Eu2 O1W 2.407(8) . ?
Eu2 O2W 2.424(6) . ?
Eu2 O4 2.441(5) 1_565 ?
Eu2 O6 2.393(6) 2_766 ?
Eu2 O7 2.661(5) 2_766 ?
Eu2 O8 2.507(6) 2_766 ?
Eu2 O9 2.369(6) 2_666 ?
Eu2 O10 2.496(5) 2_666 ?
Eu2 O13 2.335(6) . ?
Eu2 C27 2.935(8) 2_766 ?
Eu2 C34 2.803(8) 2_666 ?
O1 Eu1 2.476(5) 2_656 ?
O1 C21 1.237(10) . ?
O1W H1WA 0.8879 . ?
O1W H1WB 0.8889 . ?
O2 Eu1 2.379(6) 2_656 ?
O2 C21 1.240(10) . ?
O2W H2WA 0.8915 . ?
O2W H2WB 0.8889 . ?
O3 Eu1 2.574(5) 2_756 ?
O3 C14 1.238(8) . ?
O4 Eu1 2.630(5) 2_756 ?
O4 Eu2 2.441(5) 1_545 ?
O4 C14 1.251(9) . ?
O5 C39 1.258(10) . ?
O6 Eu2 2.393(6) 2_766 ?
O6 C39 1.272(10) . ?
O7 Eu2 2.661(5) 2_766 ?
O7 C27 1.250(10) . ?
O8 Eu2 2.507(6) 2_766 ?
O8 C27 1.243(10) . ?
O9 Eu2 2.369(6) 2_666 ?
O9 C34 1.217(10) . ?
O10 Eu2 2.496(5) 2_666 ?
O10 C34 1.255(10) . ?
O11 C1 1.283(9) . ?
O12 Eu1 2.380(5) 2_756 ?
O12 C1 1.228(10) . ?
O13 C8 1.272(12) . ?
O14 C8 1.280(13) . ?
N3 H3 0.8600 . ?
N3 C11 1.31(2) . ?
N3 C12 1.40(2) . ?
C1 C2 1.508(11) . ?
C2 C3 1.365(13) . ?
C2 C7 1.367(14) . ?
C3 H3A 0.9300 . ?
C3 C4 1.417(12) . ?
C4 C5 1.392(14) . ?
C4 C9 1.490(15) . ?
C5 C6 1.397(13) . ?
C5 C8 1.488(12) . ?
C6 H6 0.9300 . ?
C6 C7 1.390(14) . ?
C7 H7 0.9300 . ?
C9 C10 1.336(16) . ?
C9 C13 1.386(18) . ?
C10 H10 0.9300 . ?
C10 C11 1.403(19) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.34(2) . ?
C13 H13 0.9300 . ?
C14 Eu1 2.988(7) 2_756 ?
C14 C15 1.496(10) . ?
C15 C16 1.388(12) . ?
C15 C20 1.384(13) . ?
C16 C17 1.433(12) . ?
C16 C1A 1.481(14) . ?
C16 C22 1.459(15) . ?
C17 H17 0.9300 . ?
C17 C18 1.352(12) . ?
C18 C19 1.317(11) . ?
C18 C21 1.541(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.409(12) . ?
C20 H20 0.9300 . ?
C21 Eu1 2.757(7) 2_656 ?
C27 Eu2 2.935(8) 2_766 ?
C27 C28 1.515(10) . ?
C28 C29 1.426(11) . ?
C28 C33 1.391(10) . ?
C29 H29 0.9300 . ?
C29 C30 1.421(11) . ?
C30 H30 0.9300 . ?
C30 C31 1.375(11) . ?
C31 C32 1.362(12) . ?
C31 C34 1.513(11) . ?
C32 H32 0.9300 . ?
C32 C33 1.402(11) . ?
C33 C0AA 1.504(18) . ?
C33 C6A 1.548(18) . ?
C34 Eu2 2.803(8) 2_666 ?
C39 C40 1.490(11) . ?
C40 C41 1.402(12) . ?
C40 C42 1.385(11) 2_757 ?
C41 H41 0.9300 . ?
C41 C42 1.408(12) . ?
N4 C10A 1.42(3) . ?
N4 C37 1.20(4) . ?
C0AA C9A 1.34(3) . ?
C0AA C38 1.51(3) . ?
C1A C2A 1.3900 . ?
C1A C5A 1.3900 . ?
C2A H2A 0.9300 . ?
C2A C3A 1.3900 . ?
C3A H3AA 0.9300 . ?
C3A N2 1.3900 . ?
N2 C4A 1.3900 . ?
C4A H4A 0.9300 . ?
C4A C5A 1.3900 . ?
C5A H5A 0.9300 . ?
C9A H9A 0.9300 . ?
C9A C10A 1.41(3) . ?
C10A H10A 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.32(4) . ?
C38 H38 0.9300 . ?
C42 C40 1.385(11) 2_757 ?
C42 H42 0.9300 . ?
N5 C8A 1.35(2) . ?
N5 C12A 1.27(2) . ?
C6A C7A 1.31(2) . ?
C6A C11A 1.46(2) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.42(3) . ?
C8A H8A 0.9300 . ?
C11A H11A 0.9300 . ?
C11A C12A 1.45(3) . ?
C12A H12A 0.9300 . ?
C26 H26 0.9300 . ?
C26 C22 1.3900 . ?
C26 C25 1.3900 . ?
C22 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C24 1.3900 . ?
C24 H24 0.9300 . ?
C24 N1 1.3900 . ?
N1 C25 1.3900 . ?
C25 H25 0.9300 . ?
C43 C46 1.3900 . ?
C43 C44 1.3900 . ?
C46 H46 0.9300 . ?
C46 C47 1.3900 . ?
C47 H47 0.9300 . ?
C47 N6 1.3900 . ?
N6 C45 1.3900 . ?
C45 H45 0.9300 . ?
C45 C44 1.3900 . ?
C44 H44 0.9300 . ?

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 Eu1 Eu1 112.26(13) 2_656 2_756 ?
O1 Eu1 O3 78.74(18) 2_656 . ?
O1 Eu1 O3 142.35(17) 2_656 2_756 ?
O1 Eu1 O4 137.00(18) 2_656 2_756 ?
O1 Eu1 C14 147.37(19) 2_656 2_756 ?
O1 Eu1 C21 26.7(2) 2_656 2_656 ?
O2 Eu1 Eu1 125.90(16) 2_656 2_756 ?
O2 Eu1 O1 53.3(2) 2_656 2_656 ?
O2 Eu1 O3 149.6(2) 2_656 2_756 ?
O2 Eu1 O3 94.3(2) 2_656 . ?
O2 Eu1 O4 147.6(2) 2_656 2_756 ?
O2 Eu1 O7 91.4(2) 2_656 . ?
O2 Eu1 O12 80.6(2) 2_656 2_756 ?
O2 Eu1 C14 159.1(2) 2_656 2_756 ?
O2 Eu1 C21 26.7(2) 2_656 2_656 ?
O3 Eu1 Eu1 35.12(11) 2_756 2_756 ?
O3 Eu1 Eu1 36.58(12) . 2_756 ?
O3 Eu1 O3 71.70(17) . 2_756 ?
O3 Eu1 O4 48.96(16) 2_756 2_756 ?
O3 Eu1 O4 117.06(17) . 2_756 ?
O3 Eu1 C14 24.28(16) 2_756 2_756 ?
O3 Eu1 C14 94.45(17) . 2_756 ?
O3 Eu1 C21 158.37(18) 2_756 2_656 ?
O3 Eu1 C21 86.76(19) . 2_656 ?
O4 Eu1 Eu1 82.16(12) 2_756 2_756 ?
O4 Eu1 C14 24.69(17) 2_756 2_756 ?
O4 Eu1 C21 151.18(19) 2_756 2_656 ?
O5 Eu1 Eu1 126.16(17) . 2_756 ?
O5 Eu1 O1 118.8(2) . 2_656 ?
O5 Eu1 O2 77.1(2) . 2_656 ?
O5 Eu1 O3 144.9(2) . . ?
O5 Eu1 O3 98.7(2) . 2_756 ?
O5 Eu1 O4 72.4(2) . 2_756 ?
O5 Eu1 O7 71.9(2) . . ?
O5 Eu1 O12 72.7(2) . 2_756 ?
O5 Eu1 C14 84.9(2) . 2_756 ?
O5 Eu1 C21 97.9(2) . 2_656 ?
O7 Eu1 Eu1 139.60(13) . 2_756 ?
O7 Eu1 O1 75.66(18) . 2_656 ?
O7 Eu1 O3 143.04(17) . . ?
O7 Eu1 O3 116.23(16) . 2_756 ?
O7 Eu1 O4 69.01(17) . 2_756 ?
O7 Eu1 C14 92.98(17) . 2_756 ?
O7 Eu1 C21 82.20(19) . 2_656 ?
O11 Eu1 Eu1 67.42(14) . 2_756 ?
O11 Eu1 O1 77.22(19) . 2_656 ?
O11 Eu1 O2 130.5(2) . 2_656 ?
O11 Eu1 O3 71.84(18) . 2_756 ?
O11 Eu1 O3 71.90(18) . . ?
O11 Eu1 O4 71.57(17) . 2_756 ?
O11 Eu1 O5 138.6(2) . . ?
O11 Eu1 O7 76.73(19) . . ?
O11 Eu1 O12 133.57(19) . 2_756 ?
O11 Eu1 C14 70.37(18) . 2_756 ?
O11 Eu1 C21 103.9(2) . 2_656 ?
O12 Eu1 Eu1 66.18(13) 2_756 2_756 ?
O12 Eu1 O1 122.68(19) 2_756 2_656 ?
O12 Eu1 O3 72.25(17) 2_756 . ?
O12 Eu1 O3 69.56(18) 2_756 2_756 ?
O12 Eu1 O4 100.30(18) 2_756 2_756 ?
O12 Eu1 O7 144.62(18) 2_756 . ?
O12 Eu1 C14 84.07(19) 2_756 2_756 ?
O12 Eu1 C21 102.5(2) 2_756 2_656 ?
C14 Eu1 Eu1 58.32(13) 2_756 2_756 ?
C21 Eu1 Eu1 123.31(15) 2_656 2_756 ?
C21 Eu1 C14 173.3(2) 2_656 2_756 ?
O1W Eu2 Eu1 140.1(2) . 2_766 ?
O1W Eu2 O2W 144.6(3) . . ?
O1W Eu2 O4 140.3(2) . 1_565 ?
O1W Eu2 O7 125.5(3) . 2_766 ?
O1W Eu2 O8 80.7(3) . 2_766 ?
O1W Eu2 O10 73.8(3) . 2_666 ?
O1W Eu2 C27 103.5(3) . 2_766 ?
O1W Eu2 C34 81.4(3) . 2_666 ?
O2W Eu2 Eu1 70.78(16) . 2_766 ?
O2W Eu2 O4 73.7(2) . 1_565 ?
O2W Eu2 O7 67.7(2) . 2_766 ?
O2W Eu2 O8 90.6(3) . 2_766 ?
O2W Eu2 O10 119.6(2) . 2_666 ?
O2W Eu2 C27 77.8(2) . 2_766 ?
O2W Eu2 C34 98.4(2) . 2_666 ?
O4 Eu2 Eu1 35.81(12) 1_565 2_766 ?
O4 Eu2 O7 68.47(17) 1_565 2_766 ?
O4 Eu2 O8 117.58(19) 1_565 2_766 ?
O4 Eu2 O10 75.67(18) 1_565 2_666 ?
O4 Eu2 C27 93.3(2) 1_565 2_766 ?
O4 Eu2 C34 82.6(2) 1_565 2_666 ?
O6 Eu2 Eu1 67.50(14) 2_766 2_766 ?
O6 Eu2 O1W 73.1(3) 2_766 . ?
O6 Eu2 O2W 136.8(2) 2_766 . ?
O6 Eu2 O4 79.1(2) 2_766 1_565 ?
O6 Eu2 O7 71.31(19) 2_766 2_766 ?
O6 Eu2 O8 73.0(2) 2_766 2_766 ?
O6 Eu2 O10 84.2(2) 2_766 2_666 ?
O6 Eu2 C27 70.9(2) 2_766 2_766 ?
O6 Eu2 C34 110.7(2) 2_766 2_666 ?
O7 Eu2 Eu1 33.15(11) 2_766 2_766 ?
O7 Eu2 C27 25.20(19) 2_766 2_766 ?
O7 Eu2 C34 150.3(2) 2_766 2_666 ?
O8 Eu2 Eu1 81.80(15) 2_766 2_766 ?
O8 Eu2 O7 50.04(19) 2_766 2_766 ?
O8 Eu2 C27 24.8(2) 2_766 2_766 ?
O8 Eu2 C34 159.6(2) 2_766 2_666 ?
O9 Eu2 Eu1 121.11(17) 2_666 2_766 ?
O9 Eu2 O1W 92.0(3) 2_666 . ?
O9 Eu2 O2W 76.5(2) 2_666 . ?
O9 Eu2 O4 88.8(2) 2_666 1_565 ?
O9 Eu2 O6 136.2(2) 2_666 2_766 ?
O9 Eu2 O7 141.6(2) 2_666 2_766 ?
O9 Eu2 O8 146.4(2) 2_666 2_766 ?
O9 Eu2 O10 52.0(2) 2_666 2_666 ?
O9 Eu2 C27 152.5(2) 2_666 2_766 ?
O9 Eu2 C34 25.5(2) 2_666 2_666 ?
O10 Eu2 Eu1 107.79(14) 2_666 2_766 ?
O10 Eu2 O7 139.48(18) 2_666 2_766 ?
O10 Eu2 O8 149.8(2) 2_666 2_766 ?
O10 Eu2 C27 154.3(2) 2_666 2_766 ?
O10 Eu2 C34 26.6(2) 2_666 2_666 ?
O13 Eu2 Eu1 133.19(17) . 2_766 ?
O13 Eu2 O1W 73.0(3) . . ?
O13 Eu2 O2W 71.8(2) . . ?
O13 Eu2 O4 144.4(2) . 1_565 ?
O13 Eu2 O6 133.9(2) . 2_766 ?
O13 Eu2 O7 105.5(2) . 2_766 ?
O13 Eu2 O8 71.5(2) . 2_766 ?
O13 Eu2 O9 75.0(3) . 2_666 ?
O13 Eu2 O10 114.7(2) . 2_666 ?
O13 Eu2 C27 87.9(2) . 2_766 ?
O13 Eu2 C34 93.9(2) . 2_666 ?
C27 Eu2 Eu1 57.58(16) 2_766 2_766 ?
C34 Eu2 Eu1 118.39(16) 2_666 2_766 ?
C34 Eu2 C27 175.1(2) 2_666 2_766 ?
C21 O1 Eu1 89.4(4) . 2_656 ?
Eu2 O1W H1WA 111.1 . . ?
Eu2 O1W H1WB 111.2 . . ?
H1WA O1W H1WB 102.7 . . ?
C21 O2 Eu1 93.9(5) . 2_656 ?
Eu2 O2W H2WA 112.1 . . ?
Eu2 O2W H2WB 110.1 . . ?
H2WA O2W H2WB 102.4 . . ?
Eu1 O3 Eu1 108.30(17) . 2_756 ?
C14 O3 Eu1 147.2(5) . . ?
C14 O3 Eu1 96.9(4) . 2_756 ?
Eu2 O4 Eu1 111.3(2) 1_545 2_756 ?
C14 O4 Eu1 93.9(4) . 2_756 ?
C14 O4 Eu2 154.1(5) . 1_545 ?
C39 O5 Eu1 144.0(6) . . ?
C39 O6 Eu2 137.2(5) . 2_766 ?
Eu1 O7 Eu2 110.24(19) . 2_766 ?
C27 O7 Eu1 153.3(5) . . ?
C27 O7 Eu2 89.8(4) . 2_766 ?
C27 O8 Eu2 97.2(5) . 2_766 ?
C34 O9 Eu2 97.6(5) . 2_666 ?
C34 O10 Eu2 90.5(5) . 2_666 ?
C1 O11 Eu1 135.9(5) . . ?
C1 O12 Eu1 138.3(5) . 2_756 ?
C8 O13 Eu2 144.2(7) . . ?
C11 N3 H3 121.3 . . ?
C11 N3 C12 117.3(15) . . ?
C12 N3 H3 121.3 . . ?
O11 C1 C2 115.8(7) . . ?
O12 C1 O11 126.3(7) . . ?
O12 C1 C2 117.7(7) . . ?
C3 C2 C1 119.0(8) . . ?
C3 C2 C7 121.8(8) . . ?
C7 C2 C1 119.2(8) . . ?
C2 C3 H3A 120.2 . . ?
C2 C3 C4 119.6(9) . . ?
C4 C3 H3A 120.2 . . ?
C3 C4 C9 116.3(9) . . ?
C5 C4 C3 118.7(9) . . ?
C5 C4 C9 125.0(8) . . ?
C4 C5 C6 119.5(8) . . ?
C4 C5 C8 123.4(9) . . ?
C6 C5 C8 116.8(9) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0(9) . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C6 119.5(9) . . ?
C2 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
O13 C8 O14 127.4(9) . . ?
O13 C8 C5 115.4(9) . . ?
O14 C8 C5 116.9(9) . . ?
C10 C9 C4 123.1(11) . . ?
C10 C9 C13 115.6(12) . . ?
C13 C9 C4 121.2(10) . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.3(13) . . ?
C11 C10 H10 119.3 . . ?
N3 C11 C10 122.2(13) . . ?
N3 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
N3 C12 H12 120.0 . . ?
C13 C12 N3 119.9(17) . . ?
C13 C12 H12 120.0 . . ?
C9 C13 H13 118.3 . . ?
C12 C13 C9 123.4(14) . . ?
C12 C13 H13 118.3 . . ?
O3 C14 Eu1 58.8(4) . 2_756 ?
O3 C14 O4 120.2(7) . . ?
O3 C14 C15 118.5(6) . . ?
O4 C14 Eu1 61.4(4) . 2_756 ?
O4 C14 C15 121.3(6) . . ?
C15 C14 Eu1 176.0(5) . 2_756 ?
C16 C15 C14 120.8(7) . . ?
C20 C15 C14 118.9(7) . . ?
C20 C15 C16 120.2(7) . . ?
C15 C16 C17 116.9(9) . . ?
C15 C16 C1A 125.8(9) . . ?
C15 C16 C22 120.8(8) . . ?
C17 C16 C1A 116.6(8) . . ?
C17 C16 C22 120.7(9) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.7(8) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C21 117.5(7) . . ?
C19 C18 C17 120.5(7) . . ?
C19 C18 C21 121.9(7) . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.3(8) . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C19 119.4(8) . . ?
C15 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
O1 C21 Eu1 63.9(4) . 2_656 ?
O1 C21 O2 123.2(7) . . ?
O1 C21 C18 118.8(7) . . ?
O2 C21 Eu1 59.4(4) . 2_656 ?
O2 C21 C18 117.9(7) . . ?
C18 C21 Eu1 177.2(5) . 2_656 ?
O7 C27 Eu2 65.0(4) . 2_766 ?
O7 C27 C28 117.9(6) . . ?
O8 C27 Eu2 57.9(4) . 2_766 ?
O8 C27 O7 122.9(7) . . ?
O8 C27 C28 119.0(7) . . ?
C28 C27 Eu2 176.5(6) . 2_766 ?
C29 C28 C27 115.0(6) . . ?
C33 C28 C27 126.9(7) . . ?
C33 C28 C29 117.6(6) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.6(7) . . ?
C30 C29 H29 119.2 . . ?
C29 C30 H30 121.4 . . ?
C31 C30 C29 117.3(8) . . ?
C31 C30 H30 121.4 . . ?
C30 C31 C34 119.9(7) . . ?
C32 C31 C30 122.3(7) . . ?
C32 C31 C34 117.8(7) . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.9(7) . . ?
C33 C32 H32 119.6 . . ?
C28 C33 C32 120.1(7) . . ?
C28 C33 C0AA 119.8(8) . . ?
C28 C33 C6A 123.2(9) . . ?
C32 C33 C0AA 119.4(9) . . ?
C32 C33 C6A 115.7(8) . . ?
O9 C34 Eu2 56.9(4) . 2_666 ?
O9 C34 O10 119.7(7) . . ?
O9 C34 C31 119.3(7) . . ?
O10 C34 Eu2 62.9(4) . 2_666 ?
O10 C34 C31 120.8(7) . . ?
C31 C34 Eu2 175.9(6) . 2_666 ?
O5 C39 O6 123.8(7) . . ?
O5 C39 C40 116.8(7) . . ?
O6 C39 C40 119.3(7) . . ?
C41 C40 C39 117.4(6) . . ?
C42 C40 C39 123.8(7) 2_757 . ?
C42 C40 C41 118.7(7) 2_757 . ?
C40 C41 H41 119.4 . . ?
C40 C41 C42 121.1(7) . . ?
C42 C41 H41 119.4 . . ?
C37 N4 C10A 122(2) . . ?
C33 C0AA C38 120.4(16) . . ?
C9A C0AA C33 120.3(16) . . ?
C9A C0AA C38 117.8(19) . . ?
C2A C1A C16 126.6(8) . . ?
C2A C1A C5A 120.0 . . ?
C5A C1A C16 113.4(8) . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A H3AA 120.0 . . ?
C2A C3A N2 120.0 . . ?
N2 C3A H3AA 120.0 . . ?
C4A N2 C3A 120.0 . . ?
N2 C4A H4A 120.0 . . ?
N2 C4A C5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C1A C5A H5A 120.0 . . ?
C4A C5A C1A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C0AA C9A H9A 121.8 . . ?
C0AA C9A C10A 116(2) . . ?
C10A C9A H9A 121.8 . . ?
N4 C10A H10A 120.0 . . ?
C9A C10A N4 120(2) . . ?
C9A C10A H10A 120.0 . . ?
N4 C37 H37 119.1 . . ?
N4 C37 C38 122(3) . . ?
C38 C37 H37 119.1 . . ?
C0AA C38 H38 120.9 . . ?
C37 C38 C0AA 118(3) . . ?
C37 C38 H38 120.9 . . ?
C40 C42 C41 120.1(8) 2_757 . ?
C40 C42 H42 119.9 2_757 . ?
C41 C42 H42 119.9 . . ?
C12A N5 C8A 118.0(16) . . ?
C7A C6A C33 125.2(14) . . ?
C7A C6A C11A 120.5(16) . . ?
C11A C6A C33 114.2(11) . . ?
C6A C7A H7A 121.2 . . ?
C6A C7A C8A 117.5(17) . . ?
C8A C7A H7A 121.2 . . ?
N5 C8A C7A 124.2(17) . . ?
N5 C8A H8A 117.9 . . ?
C7A C8A H8A 117.9 . . ?
C6A C11A H11A 122.5 . . ?
C12A C11A C6A 115.0(14) . . ?
C12A C11A H11A 122.5 . . ?
N5 C12A C11A 124.0(18) . . ?
N5 C12A H12A 118.0 . . ?
C11A C12A H12A 118.0 . . ?
C22 C26 H26 120.0 . . ?
C22 C26 C25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C22 C16 122.3(8) . . ?
C26 C22 C23 120.0 . . ?
C23 C22 C16 116.9(8) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 N1 120.0 . . ?
N1 C24 H24 120.0 . . ?
C25 N1 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
N1 C25 C26 120.0 . . ?
N1 C25 H25 120.0 . . ?
C46 C43 C44 120.0 . . ?
C43 C46 H46 120.0 . . ?
C43 C46 C47 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 N6 120.0 . . ?
N6 C47 H47 120.0 . . ?
C45 N6 C47 120.0 . . ?
N6 C45 H45 120.0 . . ?
C44 C45 N6 120.0 . . ?
C44 C45 H45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.358
_oxdiff_exptl_absorpt_empirical_full_min 0.498
####################################################################### 
# 
# 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_77q
_database_code_depnum_ccdc_archive 'CCDC 1967113'
loop_
_audit_author_name
_audit_author_address
Anf
;NingXia university
China
;
_audit_update_record             
;
2019-11-21 deposited with the CCDC.	2020-01-30 downloaded from the CCDC.
;
_audit_creation_date             2018-09-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H8 Ho N O8, H2 O'
_chemical_formula_sum            'C15 H10 Ho N O9'
_chemical_formula_weight         513.17
_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'
Ho Ho -0.2175 4.6783 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.372(4)
_cell_length_b                   13.957(5)
_cell_length_c                   11.331(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.083(13)
_cell_angle_gamma                90
_cell_volume                     1791.3(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5943
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.796
_cell_measurement_theta_min      3.033
_shelx_estimated_absorpt_T_max   0.554
_shelx_estimated_absorpt_T_min   0.517
_exptl_absorpt_coefficient_mu    4.464
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1036 before and 0.0779 after correction.
The Ratio of minimum to maximum transmission is 0.7896.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1257
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            31762
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         3.429
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2316
_reflns_number_total             3162
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.075
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3162
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.067
_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)+(0.0468P)²+3.9694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0989
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O1W(H1WA,H1WB)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3), C6(H6), C4(H4), C10(H10), C9(H9), C12(H12), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Ho1 Ho 0.89588(3) 0.66909(3) 0.46544(3) 0.01489(14) Uani 1 1 d . . . . .
O1 O 0.8650(5) 0.5083(4) 0.4631(5) 0.0233(14) Uani 1 1 d . . . . .
O8 O 0.8847(5) 0.6304(4) 0.2598(5) 0.0265(15) Uani 1 1 d . . . . .
O4 O 0.2739(5) 0.3479(5) 0.4190(5) 0.0307(16) Uani 1 1 d . . . . .
O7 O 0.8953(6) 0.6856(4) 0.0749(5) 0.0292(15) Uani 1 1 d . . . . .
O5 O 0.9504(5) 0.7981(4) 0.3481(5) 0.0274(15) Uani 1 1 d . . . . .
O2 O 0.9075(5) 0.3685(4) 0.5488(5) 0.0224(14) Uani 1 1 d . . . . .
O6 O 0.9724(5) 0.8525(4) 0.1658(5) 0.0244(14) Uani 1 1 d . . . . .
O3 O 0.3043(5) 0.3038(5) 0.6051(6) 0.0394(18) Uani 1 1 d . . . . .
C15 C 0.9452(7) 0.7894(6) 0.2388(7) 0.0200(19) Uani 1 1 d . . . . .
O1W O 0.8489(6) 0.4442(5) 1.1933(6) 0.050(2) Uani 1 1 d . . . . .
H1WA H 0.9269 0.4478 1.2331 0.076 Uiso 1 1 d R . . . .
H1WB H 0.8081 0.5034 1.2039 0.076 Uiso 1 1 d R . . . .
C13 C 0.3425(8) 0.3334(6) 0.5098(8) 0.025(2) Uani 1 1 d . . . . .
C2 C 0.7071(7) 0.4116(6) 0.5121(7) 0.021(2) Uani 1 1 d . . . . .
C1 C 0.8373(7) 0.4322(6) 0.5100(7) 0.0165(19) Uani 1 1 d . . . . .
C14 C 0.9042(7) 0.6929(6) 0.1864(8) 0.020(2) Uani 1 1 d . . . . .
C7 C 0.6616(7) 0.3815(6) 0.6182(7) 0.021(2) Uani 1 1 d . . . . .
N1 N 0.8316(7) 0.4152(6) 0.9631(7) 0.037(2) Uani 1 1 d . . . . .
H1 H 0.8597 0.4240 1.0353 0.044 Uiso 1 1 calc R . . . .
C3 C 0.6340(7) 0.4146(6) 0.4077(8) 0.024(2) Uani 1 1 d . . . . .
H3 H 0.6638 0.4348 0.3380 0.029 Uiso 1 1 calc R . . . .
C6 C 0.5444(7) 0.3531(6) 0.6149(8) 0.024(2) Uani 1 1 d . . . . .
H6 H 0.5144 0.3304 0.6834 0.028 Uiso 1 1 calc R . . . .
C8 C 0.7314(7) 0.3895(6) 0.7367(8) 0.024(2) Uani 1 1 d . . . . .
C5 C 0.4711(7) 0.3582(6) 0.5094(8) 0.022(2) Uani 1 1 d . . . . .
C4 C 0.5160(8) 0.3876(6) 0.4065(8) 0.023(2) Uani 1 1 d . . . . .
H4 H 0.4675 0.3894 0.3360 0.028 Uiso 1 1 calc R . . . .
C10 C 0.7854(10) 0.3302(8) 0.9299(8) 0.045(3) Uani 1 1 d . . . . .
H10 H 0.7875 0.2800 0.9841 0.055 Uiso 1 1 calc R . . . .
C9 C 0.7350(10) 0.3165(7) 0.8173(9) 0.043(3) Uani 1 1 d . . . . .
H9 H 0.7030 0.2571 0.7953 0.051 Uiso 1 1 calc R . . . .
C12 C 0.7855(8) 0.4743(7) 0.7738(8) 0.037(2) Uani 1 1 d . . . . .
H12 H 0.7882 0.5248 0.7205 0.044 Uiso 1 1 calc R . . . .
C11 C 0.8344(9) 0.4852(8) 0.8859(8) 0.046(3) Uani 1 1 d . . . . .
H11 H 0.8704 0.5429 0.9088 0.055 Uiso 1 1 calc R . . . .


_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
Ho1 O1 2.271(6) . ?
Ho1 O8 2.384(6) . ?
Ho1 O4 2.438(6) 3_666 ?
Ho1 O7 2.377(6) 4_576 ?
Ho1 O5 2.354(6) . ?
Ho1 O2 2.317(5) 3_766 ?
Ho1 O6 2.377(6) 4_576 ?
Ho1 O3 2.375(6) 3_666 ?
Ho1 C13 2.751(8) 3_666 ?
O1 C1 1.241(10) . ?
O8 C14 1.238(10) . ?
O4 Ho1 2.438(6) 3_666 ?
O4 C13 1.251(10) . ?
O7 Ho1 2.377(6) 4_575 ?
O7 C14 1.263(10) . ?
O5 C15 1.241(9) . ?
O2 Ho1 2.316(5) 3_766 ?
O2 C1 1.248(9) . ?
O6 Ho1 2.377(6) 4_575 ?
O6 C15 1.266(10) . ?
O3 Ho1 2.375(6) 3_666 ?
O3 C13 1.269(10) . ?
C15 C14 1.528(11) . ?
O1W H1WA 0.9600 . ?
O1W H1WB 0.9600 . ?
C13 Ho1 2.751(8) 3_666 ?
C13 C5 1.502(12) . ?
C2 C1 1.510(11) . ?
C2 C7 1.414(11) . ?
C2 C3 1.386(11) . ?
C7 C6 1.388(11) . ?
C7 C8 1.502(12) . ?
N1 H1 0.8600 . ?
N1 C10 1.338(13) . ?
N1 C11 1.313(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(12) . ?
C6 H6 0.9300 . ?
C6 C5 1.397(12) . ?
C8 C9 1.367(12) . ?
C8 C12 1.382(12) . ?
C5 C4 1.377(12) . ?
C4 H4 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.366(13) . ?
C9 H9 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.350(13) . ?
C11 H11 0.9300 . ?

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 Ho1 O8 76.7(2) . . ?
O1 Ho1 O4 77.4(2) . 3_666 ?
O1 Ho1 O7 147.29(19) . 4_576 ?
O1 Ho1 O5 142.89(19) . . ?
O1 Ho1 O2 85.67(19) . 3_766 ?
O1 Ho1 O6 85.94(19) . 4_576 ?
O1 Ho1 O3 90.6(2) . 3_666 ?
O1 Ho1 C13 80.6(2) . 3_666 ?
O8 Ho1 O4 121.8(2) . 3_666 ?
O8 Ho1 C13 97.4(2) . 3_666 ?
O4 Ho1 C13 27.1(2) 3_666 3_666 ?
O7 Ho1 O8 134.47(19) 4_576 . ?
O7 Ho1 O4 76.3(2) 4_576 3_666 ?
O7 Ho1 O6 68.14(19) 4_576 4_576 ?
O7 Ho1 C13 84.8(2) 4_576 3_666 ?
O5 Ho1 O8 67.36(19) . . ?
O5 Ho1 O4 129.7(2) . 3_666 ?
O5 Ho1 O7 69.8(2) . 4_576 ?
O5 Ho1 O6 122.9(2) . 4_576 ?
O5 Ho1 O3 88.9(2) . 3_666 ?
O5 Ho1 C13 112.2(2) . 3_666 ?
O2 Ho1 O8 81.3(2) 3_766 . ?
O2 Ho1 O4 146.2(2) 3_766 3_666 ?
O2 Ho1 O7 106.1(2) 3_766 4_576 ?
O2 Ho1 O5 80.2(2) 3_766 . ?
O2 Ho1 O6 76.3(2) 3_766 4_576 ?
O2 Ho1 O3 156.2(2) 3_766 3_666 ?
O2 Ho1 C13 166.1(2) 3_766 3_666 ?
O6 Ho1 O8 152.6(2) 4_576 . ?
O6 Ho1 O4 73.5(2) 4_576 3_666 ?
O6 Ho1 C13 100.5(2) 4_576 3_666 ?
O3 Ho1 O8 75.0(2) 3_666 . ?
O3 Ho1 O4 54.2(2) 3_666 3_666 ?
O3 Ho1 O7 89.6(2) 3_666 4_576 ?
O3 Ho1 O6 126.9(2) 3_666 4_576 ?
O3 Ho1 C13 27.4(2) 3_666 3_666 ?
C1 O1 Ho1 152.3(5) . . ?
C14 O8 Ho1 120.0(5) . . ?
C13 O4 Ho1 90.5(5) . 3_666 ?
C14 O7 Ho1 116.7(5) . 4_575 ?
C15 O5 Ho1 119.8(5) . . ?
C1 O2 Ho1 136.7(5) . 3_766 ?
C15 O6 Ho1 116.5(5) . 4_575 ?
C13 O3 Ho1 93.0(5) . 3_666 ?
O5 C15 O6 126.3(8) . . ?
O5 C15 C14 117.4(8) . . ?
O6 C15 C14 116.3(7) . . ?
H1WA O1W H1WB 109.5 . . ?
O4 C13 Ho1 62.4(4) . 3_666 ?
O4 C13 O3 121.1(8) . . ?
O4 C13 C5 119.8(8) . . ?
O3 C13 Ho1 59.6(4) . 3_666 ?
O3 C13 C5 119.0(8) . . ?
C5 C13 Ho1 166.2(6) . 3_666 ?
C7 C2 C1 120.2(7) . . ?
C3 C2 C1 119.7(7) . . ?
C3 C2 C7 119.8(8) . . ?
O1 C1 O2 125.6(7) . . ?
O1 C1 C2 117.1(7) . . ?
O2 C1 C2 117.2(7) . . ?
O8 C14 O7 127.8(8) . . ?
O8 C14 C15 115.2(7) . . ?
O7 C14 C15 117.0(7) . . ?
C2 C7 C8 122.2(7) . . ?
C6 C7 C2 119.0(8) . . ?
C6 C7 C8 118.4(8) . . ?
C10 N1 H1 119.9 . . ?
C11 N1 H1 119.9 . . ?
C11 N1 C10 120.3(9) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.3(8) . . ?
C4 C3 H3 119.8 . . ?
C7 C6 H6 119.7 . . ?
C7 C6 C5 120.5(8) . . ?
C5 C6 H6 119.7 . . ?
C9 C8 C7 121.6(8) . . ?
C9 C8 C12 116.7(9) . . ?
C12 C8 C7 121.4(8) . . ?
C6 C5 C13 119.5(8) . . ?
C4 C5 C13 120.3(8) . . ?
C4 C5 C6 120.1(8) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(8) . . ?
C5 C4 H4 119.9 . . ?
N1 C10 H10 119.7 . . ?
N1 C10 C9 120.6(10) . . ?
C9 C10 H10 119.7 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(10) . . ?
C10 C9 H9 119.8 . . ?
C8 C12 H12 119.4 . . ?
C11 C12 C8 121.1(9) . . ?
C11 C12 H12 119.4 . . ?
N1 C11 C12 120.8(10) . . ?
N1 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?

_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_an66
_database_code_depnum_ccdc_archive 'CCDC 1967112'
loop_
_audit_author_name
_audit_author_address
Ane
;NingXia university
China
;
_audit_update_record             
;
2019-11-21 deposited with the CCDC.	2020-01-30 downloaded from the CCDC.
;
_audit_creation_date             2018-09-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H8 Er N O8, H2 O'
_chemical_formula_sum            'C15 H10 Er N O9'
_chemical_formula_weight         515.50
_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'
Er Er -0.2586 4.9576 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.3313(8)
_cell_length_b                   13.9527(9)
_cell_length_c                   11.2894(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.060(2)
_cell_angle_gamma                90
_cell_volume                     1777.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5890
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.708
_cell_measurement_theta_min      3.034
_shelx_estimated_absorpt_T_max   0.498
_shelx_estimated_absorpt_T_min   0.464
_exptl_absorpt_coefficient_mu    4.768
_exptl_absorpt_correction_T_max  0.7367
_exptl_absorpt_correction_T_min  0.5790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1619 before and 0.0956 after correction.
The Ratio of minimum to maximum transmission is 0.7859.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1265
_diffrn_reflns_av_unetI/netI     0.0843
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23712
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         3.433
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2191
_reflns_number_total             3145
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3145
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+7.3254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0959
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C11) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O1W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Riding coordinates:
 O1W(H1WA,H1WB)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C6(H6), C3(H3), C4(H4), C12(H12), C9(H9), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Er01 Er 0.10387(3) 0.66932(3) 0.53409(3) 0.01337(14) Uani 1 1 d . . . . .
O6 O 0.1051(6) 0.6856(4) 0.9248(5) 0.0261(16) Uani 1 1 d . . . . .
O7 O 0.0282(5) 0.8527(4) 0.8339(5) 0.0237(16) Uani 1 1 d . . . . .
O3 O 0.7260(5) 0.3474(5) 0.5811(5) 0.0287(17) Uani 1 1 d . . . . .
O1 O 0.1343(5) 0.5100(4) 0.5363(5) 0.0222(15) Uani 1 1 d . . . . .
O8 O 0.0487(6) 0.7980(4) 0.6511(5) 0.0225(15) Uani 1 1 d . . . . .
O5 O 0.1148(6) 0.6295(4) 0.7392(5) 0.0261(16) Uani 1 1 d . . . . .
O4 O 0.6972(6) 0.3031(5) 0.3950(6) 0.0375(19) Uani 1 1 d . . . . .
O2 O 0.0927(5) 0.3687(4) 0.4522(6) 0.0215(15) Uani 1 1 d . . . . .
C14 C 0.0958(8) 0.6927(6) 0.8130(8) 0.018(2) Uani 1 1 d . . . . .
O1W O 0.1504(7) 0.4445(5) -0.1946(6) 0.046(2) Uani 1 1 d . U . . .
H1WA H 0.0726 0.4449 -0.2358 0.069 Uiso 1 1 d R . . . .
H1WB H 0.1877 0.5054 -0.2046 0.069 Uiso 1 1 d R . . . .
C13 C 0.6578(8) 0.3330(7) 0.4892(8) 0.023(2) Uani 1 1 d . U . . .
C0AA C 0.1616(8) 0.4334(7) 0.4915(8) 0.018(2) Uani 1 1 d . . . . .
C15 C 0.0553(7) 0.7900(6) 0.7605(8) 0.015(2) Uani 1 1 d . . . . .
C2 C 0.2936(7) 0.4115(6) 0.4873(8) 0.019(2) Uani 1 1 d . . . . .
N1 N 0.1694(8) 0.4144(6) 0.0355(7) 0.035(2) Uani 1 1 d . . . . .
H1 H 0.1404 0.4223 -0.0368 0.042 Uiso 1 1 calc R . . . .
C6 C 0.4554(8) 0.3525(6) 0.3859(8) 0.023(2) Uani 1 1 d . . . . .
H6 H 0.4851 0.3287 0.3175 0.028 Uiso 1 1 calc R . . . .
C3 C 0.3669(8) 0.4139(7) 0.5920(8) 0.022(2) Uani 1 1 d . . . . .
H3 H 0.3363 0.4324 0.6622 0.027 Uiso 1 1 calc R . . . .
C5 C 0.5285(8) 0.3579(7) 0.4897(9) 0.024(2) Uani 1 1 d . . . . .
C8 C 0.2690(8) 0.3890(7) 0.2627(8) 0.024(2) Uani 1 1 d . . . . .
C4 C 0.4849(9) 0.3890(7) 0.5935(9) 0.029(2) Uani 1 1 d . . . . .
H4 H 0.5345 0.3932 0.6635 0.034 Uiso 1 1 calc R . . . .
C12 C 0.2154(9) 0.4746(7) 0.2261(9) 0.032(3) Uani 1 1 d . . . . .
H12 H 0.2117 0.5245 0.2802 0.038 Uiso 1 1 calc R . . . .
C7 C 0.3395(8) 0.3816(6) 0.3816(8) 0.018(2) Uani 1 1 d . . . . .
C9 C 0.2651(10) 0.3163(8) 0.1823(9) 0.040(3) Uani 1 1 d . . . . .
H9 H 0.2968 0.2569 0.2049 0.048 Uiso 1 1 calc R . . . .
C10 C 0.2157(10) 0.3291(9) 0.0694(9) 0.044(3) Uani 1 1 d . U . . .
H10 H 0.2138 0.2786 0.0155 0.053 Uiso 1 1 calc R . . . .
C11 C 0.1677(9) 0.4867(8) 0.1112(9) 0.037(3) Uani 1 1 d . U . . .
H11 H 0.1343 0.5451 0.0867 0.044 Uiso 1 1 calc R . . . .


_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
Er01 O6 2.371(6) 4_575 ?
Er01 O7 2.365(6) 4_575 ?
Er01 O3 2.430(6) 3_666 ?
Er01 O1 2.249(6) . ?
Er01 O8 2.346(6) . ?
Er01 O5 2.373(6) . ?
Er01 O4 2.357(6) 3_666 ?
Er01 O2 2.308(6) 3_566 ?
Er01 C13 2.737(9) 3_666 ?
O6 Er01 2.371(6) 4_576 ?
O6 C14 1.262(10) . ?
O7 Er01 2.365(6) 4_576 ?
O7 C15 1.262(10) . ?
O3 Er01 2.430(6) 3_666 ?
O3 C13 1.254(10) . ?
O1 C0AA 1.233(10) . ?
O8 C15 1.237(10) . ?
O5 C14 1.245(10) . ?
O4 Er01 2.357(6) 3_666 ?
O4 C13 1.260(11) . ?
O2 Er01 2.308(6) 3_566 ?
O2 C0AA 1.249(10) . ?
C14 C15 1.535(12) . ?
O1W H1WA 0.9600 . ?
O1W H1WB 0.9600 . ?
C13 Er01 2.737(9) 3_666 ?
C13 C5 1.506(13) . ?
C0AA C2 1.532(12) . ?
C2 C3 1.384(12) . ?
C2 C7 1.406(12) . ?
N1 H1 0.8600 . ?
N1 C10 1.343(13) . ?
N1 C11 1.323(12) . ?
C6 H6 0.9300 . ?
C6 C5 1.376(13) . ?
C6 C7 1.372(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(13) . ?
C5 C4 1.381(13) . ?
C8 C12 1.387(13) . ?
C8 C7 1.503(13) . ?
C8 C9 1.359(13) . ?
C4 H4 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.370(13) . ?
C9 H9 0.9300 . ?
C9 C10 1.358(14) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?

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
O6 Er01 O3 76.3(2) 4_575 3_666 ?
O6 Er01 O5 134.8(2) 4_575 . ?
O6 Er01 C13 84.8(3) 4_575 3_666 ?
O7 Er01 O6 68.4(2) 4_575 4_575 ?
O7 Er01 O3 73.4(2) 4_575 3_666 ?
O7 Er01 O5 152.2(2) 4_575 . ?
O7 Er01 C13 100.6(2) 4_575 3_666 ?
O3 Er01 C13 27.3(2) 3_666 3_666 ?
O1 Er01 O6 147.3(2) . 4_575 ?
O1 Er01 O7 85.7(2) . 4_575 ?
O1 Er01 O3 77.5(2) . 3_666 ?
O1 Er01 O8 143.0(2) . . ?
O1 Er01 O5 76.3(2) . . ?
O1 Er01 O4 90.9(2) . 3_666 ?
O1 Er01 O2 85.4(2) . 3_566 ?
O1 Er01 C13 80.7(2) . 3_666 ?
O8 Er01 O6 69.7(2) . 4_575 ?
O8 Er01 O7 123.0(2) . 4_575 ?
O8 Er01 O3 129.6(2) . 3_666 ?
O8 Er01 O5 67.9(2) . . ?
O8 Er01 O4 88.7(2) . 3_666 ?
O8 Er01 C13 112.2(3) . 3_666 ?
O5 Er01 O3 121.6(2) . 3_666 ?
O5 Er01 C13 97.1(2) . 3_666 ?
O4 Er01 O6 89.3(2) 3_666 4_575 ?
O4 Er01 O7 126.9(2) 3_666 4_575 ?
O4 Er01 O3 54.3(2) 3_666 3_666 ?
O4 Er01 O5 75.0(2) 3_666 . ?
O4 Er01 C13 27.4(2) 3_666 3_666 ?
O2 Er01 O6 106.3(2) 3_566 4_575 ?
O2 Er01 O7 76.3(2) 3_566 4_575 ?
O2 Er01 O3 146.1(2) 3_566 3_666 ?
O2 Er01 O8 80.3(2) 3_566 . ?
O2 Er01 O5 81.3(2) 3_566 . ?
O2 Er01 O4 156.2(2) 3_566 3_666 ?
O2 Er01 C13 165.9(3) 3_566 3_666 ?
C14 O6 Er01 116.7(5) . 4_576 ?
C15 O7 Er01 116.6(5) . 4_576 ?
C13 O3 Er01 90.1(5) . 3_666 ?
C0AA O1 Er01 153.6(6) . . ?
C15 O8 Er01 119.8(6) . . ?
C14 O5 Er01 119.4(6) . . ?
C13 O4 Er01 93.4(5) . 3_666 ?
C0AA O2 Er01 135.9(6) . 3_566 ?
O6 C14 C15 116.8(8) . . ?
O5 C14 O6 127.6(8) . . ?
O5 C14 C15 115.6(8) . . ?
H1WA O1W H1WB 109.5 . . ?
O3 C13 Er01 62.6(5) . 3_666 ?
O3 C13 O4 120.8(8) . . ?
O3 C13 C5 119.3(8) . . ?
O4 C13 Er01 59.3(5) . 3_666 ?
O4 C13 C5 119.8(8) . . ?
C5 C13 Er01 166.3(7) . 3_666 ?
O1 C0AA O2 126.9(8) . . ?
O1 C0AA C2 117.8(8) . . ?
O2 C0AA C2 115.2(8) . . ?
O7 C15 C14 116.2(8) . . ?
O8 C15 O7 126.6(8) . . ?
O8 C15 C14 117.1(8) . . ?
C3 C2 C0AA 118.9(8) . . ?
C3 C2 C7 119.5(8) . . ?
C7 C2 C0AA 121.4(8) . . ?
C10 N1 H1 119.4 . . ?
C11 N1 H1 119.4 . . ?
C11 N1 C10 121.3(9) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C7 C6 C5 121.1(9) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(9) . . ?
C4 C3 H3 119.6 . . ?
C6 C5 C13 119.8(8) . . ?
C6 C5 C4 120.4(9) . . ?
C4 C5 C13 119.8(9) . . ?
C12 C8 C7 120.6(9) . . ?
C9 C8 C12 117.1(9) . . ?
C9 C8 C7 121.9(9) . . ?
C3 C4 C5 119.2(9) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C8 C12 H12 119.5 . . ?
C11 C12 C8 120.9(10) . . ?
C11 C12 H12 119.5 . . ?
C2 C7 C8 122.0(8) . . ?
C6 C7 C2 118.8(9) . . ?
C6 C7 C8 118.9(8) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(11) . . ?
C10 C9 H9 119.5 . . ?
N1 C10 C9 120.1(10) . . ?
N1 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
N1 C11 C12 119.4(10) . . ?
N1 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?

_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_an2
_database_code_depnum_ccdc_archive 'CCDC 1967110'
loop_
_audit_author_name
_audit_author_address
Anc
;NingXia university
China
;
_audit_update_record             
;
2019-11-21 deposited with the CCDC.	2020-01-30 downloaded from the CCDC.
;
_audit_creation_date             2018-10-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H8 N O8 Tb, H2 O'
_chemical_formula_sum            'C15 H10 N O9 Tb'
_chemical_formula_weight         507.16
_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'
Tb Tb -0.1723 4.1537 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.3968(5)
_cell_length_b                   14.0119(6)
_cell_length_c                   11.3978(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.65
_cell_angle_gamma                90
_cell_volume                     1811.27(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6838
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.556
_cell_measurement_theta_min      2.908
_shelx_estimated_absorpt_T_max   0.571
_shelx_estimated_absorpt_T_min   0.537
_exptl_absorpt_coefficient_mu    3.951
_exptl_absorpt_correction_T_max  0.7357
_exptl_absorpt_correction_T_min  0.6131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1440 before and 0.0872 after correction.
The Ratio of minimum to maximum transmission is 0.8334.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24330
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.907
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2450
_reflns_number_total             3189
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.122
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3189
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.071
_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)+(0.0433P)²+3.7919P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0890
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O1W(H1WA,H1WB)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), N1(H1), C4(H4), C12(H12), C10(H10), C11(H11), C9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Tb1 Tb 0.10455(3) 0.33128(2) 0.53582(3) 0.01348(12) Uani 1 1 d . . . . .
O7 O 0.0266(4) 0.1481(3) 0.8339(4) 0.0233(11) Uani 1 1 d . . . . .
O1 O 0.1353(4) 0.4929(3) 0.5381(4) 0.0214(11) Uani 1 1 d . . . . .
O6 O 0.1044(4) 0.3147(3) 0.9250(4) 0.0243(12) Uani 1 1 d . . . . .
O8 O 0.0504(4) 0.2023(3) 0.6543(4) 0.0239(11) Uani 1 1 d . . . . .
O3 O 0.7259(4) 0.6523(4) 0.5798(4) 0.0299(13) Uani 1 1 d . . . . .
O5 O 0.1171(4) 0.3705(3) 0.7417(4) 0.0256(12) Uani 1 1 d . . . . .
O2 O 0.0943(4) 0.6313(3) 0.4495(4) 0.0216(11) Uani 1 1 d . . . . .
O4 O 0.6933(4) 0.6960(4) 0.3949(5) 0.0362(14) Uani 1 1 d . . . . .
O1W O 0.1505(5) 0.5552(4) -0.1905(4) 0.0470(16) Uani 1 1 d . . . . .
H1WA H 0.1287 0.4965 -0.1997 0.056 Uiso 1 1 d R . . . .
H1WB H 0.0903 0.5701 -0.2397 0.056 Uiso 1 1 d R . . . .
C14 C 0.0966(6) 0.3073(5) 0.8148(6) 0.0193(16) Uani 1 1 d . . . . .
C1 C 0.1635(6) 0.5673(5) 0.4896(5) 0.0163(15) Uani 1 1 d . . . . .
C3 C 0.3668(6) 0.5856(5) 0.5910(6) 0.0239(17) Uani 1 1 d . . . . .
H3 H 0.3374 0.5658 0.6603 0.029 Uiso 1 1 calc R . . . .
C15 C 0.0542(5) 0.2108(5) 0.7631(6) 0.0171(15) Uani 1 1 d . . . . .
C2 C 0.2933(6) 0.5886(5) 0.4868(6) 0.0177(15) Uani 1 1 d . . . . .
C13 C 0.6560(6) 0.6667(5) 0.4890(6) 0.0241(16) Uani 1 1 d . . . . .
C6 C 0.4546(6) 0.6452(5) 0.3849(6) 0.0221(16) Uani 1 1 d . . . . .
H6 H 0.4842 0.6659 0.3162 0.027 Uiso 1 1 calc R . . . .
C8 C 0.2676(6) 0.6092(5) 0.2634(6) 0.0201(16) Uani 1 1 d . . . . .
C5 C 0.5288(6) 0.6416(5) 0.4899(6) 0.0217(16) Uani 1 1 d . . . . .
N1 N 0.1688(5) 0.5855(5) 0.0379(5) 0.0329(16) Uani 1 1 d . . . . .
H1 H 0.1404 0.5773 -0.0341 0.040 Uiso 1 1 calc R . . . .
C4 C 0.4838(6) 0.6120(5) 0.5923(6) 0.0243(17) Uani 1 1 d . . . . .
H4 H 0.5327 0.6098 0.6626 0.029 Uiso 1 1 calc R . . . .
C7 C 0.3372(6) 0.6181(5) 0.3820(6) 0.0188(15) Uani 1 1 d . . . . .
C12 C 0.2146(6) 0.5244(5) 0.2266(6) 0.0312(19) Uani 1 1 d . . . . .
H12 H 0.2114 0.4742 0.2795 0.037 Uiso 1 1 calc R . . . .
C10 C 0.2143(8) 0.6699(6) 0.0719(7) 0.042(2) Uani 1 1 d . . . . .
H10 H 0.2118 0.7203 0.0186 0.051 Uiso 1 1 calc R . . . .
C11 C 0.1671(7) 0.5144(6) 0.1135(6) 0.037(2) Uani 1 1 d . . . . .
H11 H 0.1328 0.4567 0.0889 0.044 Uiso 1 1 calc R . . . .
C9 C 0.2642(8) 0.6828(6) 0.1840(7) 0.040(2) Uani 1 1 d . . . . .
H9 H 0.2963 0.7417 0.2069 0.048 Uiso 1 1 calc R . . . .


_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
Tb1 O7 2.402(4) 4_565 ?
Tb1 O1 2.291(5) . ?
Tb1 O6 2.404(4) 4_565 ?
Tb1 O8 2.374(5) . ?
Tb1 O3 2.455(5) 3_666 ?
Tb1 O5 2.401(4) . ?
Tb1 O2 2.348(4) 3_566 ?
Tb1 O4 2.391(5) 3_666 ?
Tb1 C13 2.771(7) 3_666 ?
O7 Tb1 2.402(4) 4_566 ?
O7 C15 1.254(8) . ?
O1 C1 1.238(8) . ?
O6 Tb1 2.404(4) 4_566 ?
O6 C14 1.254(8) . ?
O8 C15 1.242(8) . ?
O3 Tb1 2.455(5) 3_666 ?
O3 C13 1.258(8) . ?
O5 C14 1.253(8) . ?
O2 Tb1 2.348(4) 3_566 ?
O2 C1 1.250(8) . ?
O4 Tb1 2.391(5) 3_666 ?
O4 C13 1.261(8) . ?
O1W H1WA 0.8634 . ?
O1W H1WB 0.8678 . ?
C14 C15 1.535(10) . ?
C1 C2 1.513(9) . ?
C3 H3 0.9300 . ?
C3 C2 1.385(9) . ?
C3 C4 1.383(9) . ?
C2 C7 1.402(9) . ?
C13 Tb1 2.771(7) 3_666 ?
C13 C5 1.493(9) . ?
C6 H6 0.9300 . ?
C6 C5 1.396(10) . ?
C6 C7 1.388(9) . ?
C8 C7 1.504(9) . ?
C8 C12 1.379(10) . ?
C8 C9 1.370(10) . ?
C5 C4 1.384(10) . ?
N1 H1 0.8600 . ?
N1 C10 1.334(10) . ?
N1 C11 1.319(9) . ?
C4 H4 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.356(10) . ?
C10 H10 0.9300 . ?
C10 C9 1.358(11) . ?
C11 H11 0.9300 . ?
C9 H9 0.9300 . ?

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
O7 Tb1 O6 67.54(15) 4_565 4_565 ?
O7 Tb1 O3 73.19(16) 4_565 3_666 ?
O7 Tb1 C13 100.15(19) 4_565 3_666 ?
O1 Tb1 O7 86.20(16) . 4_565 ?
O1 Tb1 O6 147.06(15) . 4_565 ?
O1 Tb1 O8 142.55(15) . . ?
O1 Tb1 O3 77.62(16) . 3_666 ?
O1 Tb1 O5 76.60(16) . . ?
O1 Tb1 O2 85.76(15) . 3_566 ?
O1 Tb1 O4 90.74(17) . 3_666 ?
O1 Tb1 C13 80.79(18) . 3_666 ?
O6 Tb1 O3 75.99(17) 4_565 3_666 ?
O6 Tb1 C13 84.54(19) 4_565 3_666 ?
O8 Tb1 O7 122.99(16) . 4_565 ?
O8 Tb1 O6 70.39(16) . 4_565 ?
O8 Tb1 O3 129.76(17) . 3_666 ?
O8 Tb1 O5 67.16(16) . . ?
O8 Tb1 O4 89.21(17) . 3_666 ?
O8 Tb1 C13 112.32(19) . 3_666 ?
O3 Tb1 C13 27.01(18) 3_666 3_666 ?
O5 Tb1 O7 152.87(16) . 4_565 ?
O5 Tb1 O6 134.84(16) . 4_565 ?
O5 Tb1 O3 121.95(16) . 3_666 ?
O5 Tb1 C13 97.65(19) . 3_666 ?
O2 Tb1 O7 76.87(16) 3_566 4_565 ?
O2 Tb1 O6 106.07(17) 3_566 4_565 ?
O2 Tb1 O8 79.78(16) 3_566 . ?
O2 Tb1 O3 146.48(16) 3_566 3_666 ?
O2 Tb1 O5 81.01(17) 3_566 . ?
O2 Tb1 O4 156.52(18) 3_566 3_666 ?
O2 Tb1 C13 166.40(19) 3_566 3_666 ?
O4 Tb1 O7 126.11(17) 3_666 4_565 ?
O4 Tb1 O6 89.33(18) 3_666 4_565 ?
O4 Tb1 O3 53.75(17) 3_666 3_666 ?
O4 Tb1 O5 75.59(18) 3_666 . ?
O4 Tb1 C13 27.02(19) 3_666 3_666 ?
C15 O7 Tb1 116.1(4) . 4_566 ?
C1 O1 Tb1 150.9(4) . . ?
C14 O6 Tb1 116.9(4) . 4_566 ?
C15 O8 Tb1 120.6(4) . . ?
C13 O3 Tb1 90.6(4) . 3_666 ?
C14 O5 Tb1 119.5(4) . . ?
C1 O2 Tb1 135.4(4) . 3_566 ?
C13 O4 Tb1 93.5(4) . 3_666 ?
H1WA O1W H1WB 87.1 . . ?
O6 C14 C15 116.5(6) . . ?
O5 C14 O6 127.5(6) . . ?
O5 C14 C15 116.0(6) . . ?
O1 C1 O2 125.9(6) . . ?
O1 C1 C2 118.2(6) . . ?
O2 C1 C2 115.7(6) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C4 C3 C2 120.1(6) . . ?
O7 C15 C14 117.4(6) . . ?
O8 C15 O7 126.1(6) . . ?
O8 C15 C14 116.6(6) . . ?
C3 C2 C1 119.1(6) . . ?
C3 C2 C7 120.2(6) . . ?
C7 C2 C1 120.5(6) . . ?
O3 C13 Tb1 62.3(3) . 3_666 ?
O3 C13 O4 120.9(6) . . ?
O3 C13 C5 119.5(6) . . ?
O4 C13 Tb1 59.5(3) . 3_666 ?
O4 C13 C5 119.4(6) . . ?
C5 C13 Tb1 165.9(5) . 3_666 ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C7 C6 C5 120.8(7) . . ?
C12 C8 C7 121.4(6) . . ?
C9 C8 C7 120.6(6) . . ?
C9 C8 C12 117.7(7) . . ?
C6 C5 C13 119.5(6) . . ?
C4 C5 C13 121.1(6) . . ?
C4 C5 C6 119.3(6) . . ?
C10 N1 H1 119.7 . . ?
C11 N1 H1 119.7 . . ?
C11 N1 C10 120.7(7) . . ?
C3 C4 C5 120.5(7) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C2 C7 C8 122.7(6) . . ?
C6 C7 C2 119.0(6) . . ?
C6 C7 C8 117.8(6) . . ?
C8 C12 H12 120.0 . . ?
C11 C12 C8 120.0(7) . . ?
C11 C12 H12 120.0 . . ?
N1 C10 H10 119.8 . . ?
N1 C10 C9 120.4(8) . . ?
C9 C10 H10 119.8 . . ?
N1 C11 C12 120.9(7) . . ?
N1 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(8) . . ?
C10 C9 H9 119.9 . . ?

_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_cu_180709a_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1967109'
loop_
_audit_author_name
_audit_author_address
Anb
;NingXia university
China
;
_audit_update_record             
;
2019-11-21 deposited with the CCDC.	2020-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45.50 H24 Gd2 N3.50 O16'
_chemical_formula_weight         1190.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   11.5310(10)
_cell_length_b                   14.1029(12)
_cell_length_c                   15.0556(12)
_cell_angle_alpha                90.640(4)
_cell_angle_beta                 104.331(5)
_cell_angle_gamma                93.532(4)
_cell_volume                     2366.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9914
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      68.46

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_F_000             1155
_exptl_transmission_factor_min   0.394
_exptl_transmission_factor_max   0.753
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    18.555
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-III CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26512
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.030
_diffrn_reflns_theta_max         66.582
_diffrn_reflns_theta_full        66.582
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             8103
_reflns_number_gt                5746
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0132P)²+43.4999P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8103
_refine_ls_number_parameters     668
_refine_ls_number_restraints     289
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0721
_refine_ls_wR_factor_ref         0.1630
_refine_ls_wR_factor_gt          0.1454
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.18573(5) 0.27049(4) 0.75264(4) 0.02380(18) Uani 1 1 d . . . . .
Gd2 Gd 0.05686(5) 0.93881(4) 0.39603(4) 0.02169(17) Uani 1 1 d . . . . .
O1 O 0.3885(7) 0.1970(5) 0.7999(5) 0.0293(18) Uani 1 1 d . . . . .
O2 O 0.3656(7) 0.3201(6) 0.7108(6) 0.037(2) Uani 1 1 d . . . . .
O3 O 1.0015(6) 0.3237(6) 0.7933(6) 0.0318(19) Uani 1 1 d . . . . .
O4 O 0.9612(6) 0.2117(5) 0.6861(5) 0.0259(17) Uani 1 1 d . . . . .
O5 O 0.2810(7) 0.3197(6) 0.9113(5) 0.036(2) Uani 1 1 d . . . . .
O7 O 0.1961(8) 0.4372(6) 0.7577(6) 0.038(2) Uani 1 1 d . . . . .
O8 O 0.1970(10) 0.5130(7) 0.8891(7) 0.056(3) Uani 1 1 d . . . . .
O9 O 0.0270(7) 0.8288(5) 0.5058(5) 0.0253(16) Uani 1 1 d . . . . .
O10 O -0.0303(8) 0.8967(6) 0.6217(6) 0.0340(19) Uani 1 1 d . . . . .
O11 O -0.0122(7) 0.9646(6) 0.2373(5) 0.0313(18) Uani 1 1 d . . . . .
O12 O -0.1377(7) 0.8506(6) 0.1508(5) 0.0323(19) Uani 1 1 d . . . . .
O13 O 0.2536(6) 0.8768(6) 0.4515(5) 0.0313(18) Uani 1 1 d . . . . .
O14 O 0.2382(7) 0.9943(6) 0.3570(6) 0.035(2) Uani 1 1 d . . . . .
O15 O 0.8357(6) 0.8702(6) 0.3476(5) 0.0280(17) Uani 1 1 d . . . . .
O16 O 0.8733(6) 0.9858(5) 0.4514(5) 0.0247(16) Uani 1 1 d . . . . .
N1 N -0.0656(16) 0.6826(11) 0.9886(11) 0.082(4) Uani 1 1 d . U . . .
N2 N 0.6382(18) 1.2199(13) 0.2225(16) 0.109(6) Uani 1 1 d . U . . .
C1 C 0.4325(9) 0.2584(8) 0.7565(8) 0.027(3) Uani 1 1 d . . . . .
C2 C 0.5608(10) 0.2596(8) 0.7541(8) 0.026(2) Uani 1 1 d . . . . .
C3 C 0.6015(10) 0.3281(9) 0.6986(9) 0.032(3) Uani 1 1 d . . . . .
H3 H 0.548198 0.372459 0.667255 0.038 Uiso 1 1 calc R U . . .
C4 C 0.7173(10) 0.3310(8) 0.6896(9) 0.032(3) Uani 1 1 d . . . . .
C5 C 0.7977(9) 0.2688(8) 0.7388(7) 0.021(2) Uani 1 1 d . . . . .
C6 C 0.9287(10) 0.2704(7) 0.7395(7) 0.022(2) Uani 1 1 d . . . . .
O6 O 0.1129(8) 0.3212(6) 0.5976(5) 0.038(2) Uani 1 1 d . . . . .
C7 C 0.7563(9) 0.2020(8) 0.7933(8) 0.026(2) Uani 1 1 d . . . . .
H7 H 0.809669 0.158047 0.825305 0.032 Uiso 1 1 calc R U . . .
C8 C 0.6363(10) 0.1980(8) 0.8020(8) 0.029(3) Uani 1 1 d . . . . .
H8 H 0.609682 0.153225 0.840485 0.035 Uiso 1 1 calc R U . . .
C9 C 0.1767(11) 0.5068(9) 0.8038(8) 0.035(3) Uani 1 1 d . . . . .
C10 C 0.1279(11) 0.5895(9) 0.7478(9) 0.036(3) Uani 1 1 d . . . . .
C11 C 0.1672(14) 0.6104(10) 0.6697(10) 0.052(4) Uani 1 1 d . . . . .
H11 H 0.219762 0.569271 0.651276 0.062 Uiso 1 1 calc R U . . .
C12 C 0.1335(13) 0.6867(9) 0.6192(9) 0.045(4) Uani 1 1 d . . . . .
H12 H 0.162957 0.699021 0.566610 0.053 Uiso 1 1 calc R U . . .
C13 C 0.0553(12) 0.7481(9) 0.6439(8) 0.035(3) Uani 1 1 d . . . . .
C14 C 0.0165(12) 0.7299(9) 0.7238(9) 0.038(3) Uani 1 1 d . . . . .
H14 H -0.033301 0.772675 0.743347 0.046 Uiso 1 1 calc R U . . .
C15 C 0.0501(12) 0.6501(10) 0.7744(8) 0.040(3) Uani 1 1 d . . . . .
C16 C -0.0063(13) 0.6315(10) 0.8527(9) 0.042(3) Uani 1 1 d . . . . .
C17 C -0.0665(15) 0.5450(12) 0.8614(11) 0.059(4) Uani 1 1 d . . . . .
H17 H -0.068897 0.495393 0.817637 0.071 Uiso 1 1 calc R U . . .
C18 C -0.1225(17) 0.5286(12) 0.9305(12) 0.067(5) Uani 1 1 d . . . . .
H18 H -0.161139 0.468291 0.935834 0.080 Uiso 1 1 calc R U . . .
C19 C -0.1213(14) 0.6011(11) 0.9914(11) 0.054(4) Uani 1 1 d . U . . .
H19 H -0.163307 0.591173 1.037823 0.065 Uiso 1 1 calc R U . . .
C20 C -0.0051(17) 0.7030(12) 0.9181(11) 0.064(5) Uani 1 1 d . . . . .
H20 H 0.034869 0.763529 0.915784 0.077 Uiso 1 1 calc R U . . .
C21 C -0.0640(10) 0.9227(8) 0.1605(7) 0.026(2) Uani 1 1 d . . . . .
C22 C -0.0355(11) 0.9631(8) 0.0756(8) 0.031(3) Uani 1 1 d . . . . .
C23 C 0.0708(11) 1.0203(9) 0.0875(8) 0.034(3) Uani 1 1 d . . . . .
H23 H 0.118744 1.034937 0.147656 0.041 Uiso 1 1 calc R U . . .
C24 C -0.1076(13) 0.9436(9) -0.0113(9) 0.042(3) Uani 1 1 d . . . . .
C25 C 0.3008(10) 0.9345(8) 0.4049(8) 0.029(3) Uani 1 1 d . . . . .
C26 C 0.4305(9) 0.9316(8) 0.4026(8) 0.024(2) Uani 1 1 d . . . . .
C27 C 0.4768(10) 0.9943(8) 0.3502(8) 0.027(2) Uani 1 1 d . . . . .
H27 H 0.425872 1.038003 0.315152 0.033 Uiso 1 1 calc R U . . .
C28 C 0.5964(10) 0.9963(8) 0.3463(8) 0.030(3) Uani 1 1 d . . . . .
C29 C 0.6686(9) 0.9265(8) 0.3972(7) 0.023(2) Uani 1 1 d . . . . .
C30 C 0.6201(11) 0.8628(9) 0.4486(8) 0.031(3) Uani 1 1 d . . . . .
H30 H 0.668733 0.816484 0.481590 0.038 Uiso 1 1 calc R U . . .
C31 C 0.5016(10) 0.8647(9) 0.4534(8) 0.029(3) Uani 1 1 d . . . . .
H31 H 0.469576 0.821356 0.490382 0.035 Uiso 1 1 calc R U . . .
C32 C 0.6381(11) 1.0636(10) 0.2861(11) 0.045(3) Uani 1 1 d . . . . .
C33 C 0.7034(13) 1.0397(12) 0.2250(13) 0.065(5) Uani 1 1 d . . . . .
H33 H 0.729220 0.977078 0.224272 0.078 Uiso 1 1 calc R U . . .
C34 C 0.7319(17) 1.1039(14) 0.1654(15) 0.085(7) Uani 1 1 d . . . . .
H34 H 0.778393 1.084503 0.125283 0.102 Uiso 1 1 calc R U . . .
C35 C 0.6973(17) 1.1929(13) 0.1610(15) 0.079(5) Uani 1 1 d . U . . .
H35 H 0.713828 1.235121 0.116262 0.095 Uiso 1 1 calc R U . . .
C36 C 0.6080(15) 1.1591(12) 0.2874(15) 0.073(5) Uani 1 1 d . U . . .
H36 H 0.568418 1.181442 0.331058 0.088 Uiso 1 1 calc R U . . .
C48 C 0.7987(9) 0.9260(8) 0.3990(7) 0.022(2) Uani 1 1 d . . . . .
C49 C 0.0135(10) 0.8324(8) 0.5879(8) 0.029(3) Uani 1 1 d . . . . .
C42 C 0.749(3) 0.400(2) 0.6167(16) 0.030(3) Uani 0.576(13) 1 d . U P A 1
C43 C 0.852(2) 0.4474(16) 0.6317(18) 0.039(4) Uani 0.576(13) 1 d . U P A 1
H43 H 0.915251 0.433373 0.682748 0.047 Uiso 0.576(13) 1 calc R U P A 1
C44 C 0.871(3) 0.5229(19) 0.5695(19) 0.044(4) Uani 0.576(13) 1 d . U P A 1
H44 H 0.947394 0.557022 0.581179 0.053 Uiso 0.576(13) 1 calc R U P A 1
C45 C 0.789(3) 0.544(2) 0.5004(18) 0.040(4) Uani 0.576(13) 1 d . U P A 1
H45 H 0.803908 0.594787 0.462516 0.048 Uiso 0.576(13) 1 calc R U P A 1
N4 N 0.6798(19) 0.4949(15) 0.4808(15) 0.053(4) Uani 0.576(13) 1 d . U P A 1
C47 C 0.6575(19) 0.4201(15) 0.5387(14) 0.035(4) Uani 0.576(13) 1 d . U P A 1
H47 H 0.582456 0.384264 0.525064 0.042 Uiso 0.576(13) 1 calc R U P A 1
C42' C 0.759(3) 0.413(3) 0.646(2) 0.030(3) Uani 0.424(13) 1 d . U P A 2
C43' C 0.844(2) 0.411(2) 0.5955(19) 0.035(5) Uani 0.424(13) 1 d . U P A 2
H43' H 0.886809 0.355240 0.597510 0.041 Uiso 0.424(13) 1 calc R U P A 2
C44' C 0.872(3) 0.481(2) 0.545(2) 0.042(5) Uani 0.424(13) 1 d . U P A 2
H44' H 0.935528 0.473362 0.515542 0.050 Uiso 0.424(13) 1 calc R U P A 2
C45' C 0.814(4) 0.562(3) 0.533(3) 0.040(5) Uani 0.424(13) 1 d . U P A 2
H45' H 0.828136 0.607862 0.489760 0.048 Uiso 0.424(13) 1 calc R U P A 2
N4' N 0.733(3) 0.576(2) 0.586(2) 0.052(5) Uani 0.424(13) 1 d . U P A 2
C47' C 0.707(2) 0.503(2) 0.639(2) 0.035(4) Uani 0.424(13) 1 d . U P A 2
H47' H 0.649642 0.512626 0.673554 0.042 Uiso 0.424(13) 1 calc R U P A 2
C37 C -0.2449(15) 0.9014(15) -0.0293(13) 0.061(6) Uani 0.5 1 d G U P B -1
C38 C -0.2674(17) 0.8241(15) -0.0906(13) 0.073(7) Uani 0.5 1 d G U P B -1
H38 H -0.209431 0.809034 -0.122830 0.088 Uiso 0.5 1 calc R U P B -1
N3 N -0.375(2) 0.7687(12) -0.1047(12) 0.071(6) Uani 0.5 1 d G U P B -1
C39 C -0.4594(16) 0.7906(14) -0.0575(13) 0.077(7) Uani 0.5 1 d G U P B -1
H39 H -0.532733 0.752803 -0.067159 0.092 Uiso 0.5 1 calc R U P B -1
C40 C -0.4369(16) 0.8680(16) 0.0037(12) 0.075(7) Uani 0.5 1 d G U P B -1
H40 H -0.494883 0.883010 0.035975 0.089 Uiso 0.5 1 calc R U P B -1
C41 C -0.3297(19) 0.9234(13) 0.0178(11) 0.070(7) Uani 0.5 1 d G U P B -1
H41 H -0.314307 0.976231 0.059707 0.084 Uiso 0.5 1 calc R U P B -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
Gd1 O7 2.346(8) . ?
Gd1 O2 2.380(8) . ?
Gd1 O12 2.382(7) 2_566 ?
Gd1 O6 2.410(8) . ?
Gd1 O5 2.442(8) . ?
Gd1 O15 2.442(8) 2_666 ?
Gd1 O3 2.506(7) 1_455 ?
Gd1 O1 2.557(7) . ?
Gd1 O4 2.613(7) 1_455 ?
Gd1 C1 2.847(10) . ?
Gd1 C6 2.921(10) 1_455 ?
Gd2 O9 2.352(7) . ?
Gd2 O11 2.364(7) . ?
Gd2 O10 2.368(8) 2_576 ?
Gd2 O14 2.397(7) . ?
Gd2 O4 2.416(7) 2_666 ?
Gd2 O13 2.435(8) . ?
Gd2 O16 2.445(7) 2_676 ?
Gd2 O16 2.579(7) 1_455 ?
Gd2 O15 2.595(7) 1_455 ?
Gd2 C25 2.787(11) . ?
Gd2 C48 2.982(10) 1_455 ?
O1 C1 1.248(13) . ?
O2 C1 1.288(13) . ?
O3 C6 1.224(13) . ?
O4 C6 1.282(13) . ?
O7 C9 1.259(15) . ?
O8 C9 1.248(15) . ?
O9 C49 1.283(13) . ?
O10 C49 1.229(14) . ?
O11 C21 1.281(13) . ?
O12 C21 1.268(13) . ?
O13 C25 1.264(14) . ?
O14 C25 1.259(14) . ?
O15 C48 1.261(13) . ?
O16 C48 1.278(13) . ?
N1 C19 1.29(2) . ?
N1 C20 1.43(2) . ?
N2 C35 1.34(3) . ?
N2 C36 1.40(2) . ?
C1 C2 1.489(15) . ?
C2 C8 1.352(16) . ?
C2 C3 1.417(16) . ?
C3 C4 1.373(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(16) . ?
C4 C42' 1.44(4) . ?
C4 C42 1.57(3) . ?
C5 C7 1.394(15) . ?
C5 C6 1.507(14) . ?
C7 C8 1.420(15) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.502(17) . ?
C10 C11 1.389(17) . ?
C10 C15 1.399(17) . ?
C11 C12 1.347(17) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.404(16) . ?
C13 C49 1.500(15) . ?
C14 C15 1.388(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.501(16) . ?
C16 C17 1.39(2) . ?
C16 C20 1.40(2) . ?
C17 C18 1.37(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.36(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.506(15) . ?
C22 C24 1.380(18) . ?
C22 C23 1.397(16) . ?
C23 C24 1.408(16) 2_575 ?
C23 H23 0.9500 . ?
C24 C37 1.61(2) . ?
C25 C26 1.507(15) . ?
C26 C27 1.362(16) . ?
C26 C31 1.396(16) . ?
C27 C28 1.394(15) . ?
C27 H27 0.9500 . ?
C28 C29 1.432(16) . ?
C28 C32 1.461(17) . ?
C29 C30 1.373(16) . ?
C29 C48 1.495(14) . ?
C30 C31 1.388(16) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.38(2) . ?
C32 C36 1.41(2) . ?
C33 C34 1.36(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.34(2) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C42 C43 1.30(4) . ?
C42 C47 1.41(4) . ?
C43 C44 1.47(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.28(4) . ?
C44 H44 0.9500 . ?
C45 N4 1.37(4) . ?
C45 H45 0.9500 . ?
N4 C47 1.43(3) . ?
C47 H47 0.9500 . ?
C42' C43' 1.40(5) . ?
C42' C47' 1.43(5) . ?
C43' C44' 1.32(4) . ?
C43' H43' 0.9500 . ?
C44' C45' 1.36(6) . ?
C44' H44' 0.9500 . ?
C45' N4' 1.39(5) . ?
C45' H45' 0.9500 . ?
N4' C47' 1.39(4) . ?
C47' H47' 0.9500 . ?
C37 C38 1.3900 . ?
C37 C41 1.3900 . ?
C38 N3 1.3900 . ?
C38 H38 0.9500 . ?
N3 C39 1.3900 . ?
C39 C40 1.3900 . ?
C39 H39 0.9500 . ?
C40 C41 1.3900 . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Gd1 O2 74.1(3) . . ?
O7 Gd1 O12 134.9(3) . 2_566 ?
O2 Gd1 O12 133.1(3) . 2_566 ?
O7 Gd1 O6 72.8(3) . . ?
O2 Gd1 O6 77.3(3) . . ?
O12 Gd1 O6 138.3(3) 2_566 . ?
O7 Gd1 O5 73.5(3) . . ?
O2 Gd1 O5 89.4(3) . . ?
O12 Gd1 O5 72.2(3) 2_566 . ?
O6 Gd1 O5 146.1(3) . . ?
O7 Gd1 O15 144.5(3) . 2_666 ?
O2 Gd1 O15 89.5(3) . 2_666 ?
O12 Gd1 O15 78.9(3) 2_566 2_666 ?
O6 Gd1 O15 73.0(3) . 2_666 ?
O5 Gd1 O15 138.8(3) . 2_666 ?
O7 Gd1 O3 71.5(3) . 1_455 ?
O2 Gd1 O3 145.5(3) . 1_455 ?
O12 Gd1 O3 76.1(3) 2_566 1_455 ?
O6 Gd1 O3 90.6(3) . 1_455 ?
O5 Gd1 O3 82.9(3) . 1_455 ?
O15 Gd1 O3 117.9(2) 2_666 1_455 ?
O7 Gd1 O1 114.8(3) . . ?
O2 Gd1 O1 52.6(3) . . ?
O12 Gd1 O1 80.5(3) 2_566 . ?
O6 Gd1 O1 119.8(3) . . ?
O5 Gd1 O1 71.6(3) . . ?
O15 Gd1 O1 75.2(2) 2_666 . ?
O3 Gd1 O1 149.6(3) 1_455 . ?
O7 Gd1 O4 107.5(3) . 1_455 ?
O2 Gd1 O4 143.3(3) . 1_455 ?
O12 Gd1 O4 72.4(3) 2_566 1_455 ?
O6 Gd1 O4 68.8(3) . 1_455 ?
O5 Gd1 O4 126.7(3) . 1_455 ?
O15 Gd1 O4 67.9(2) 2_666 1_455 ?
O3 Gd1 O4 50.6(2) 1_455 1_455 ?
O1 Gd1 O4 137.5(2) . 1_455 ?
O7 Gd1 C1 94.5(3) . . ?
O2 Gd1 C1 26.7(3) . . ?
O12 Gd1 C1 106.4(3) 2_566 . ?
O6 Gd1 C1 99.5(3) . . ?
O5 Gd1 C1 78.8(3) . . ?
O15 Gd1 C1 82.1(3) 2_666 . ?
O3 Gd1 C1 159.6(3) 1_455 . ?
O1 Gd1 C1 26.0(3) . . ?
O4 Gd1 C1 149.7(3) 1_455 . ?
O7 Gd1 C6 89.0(3) . 1_455 ?
O2 Gd1 C6 154.1(3) . 1_455 ?
O12 Gd1 C6 72.6(3) 2_566 1_455 ?
O6 Gd1 C6 79.1(3) . 1_455 ?
O5 Gd1 C6 104.6(3) . 1_455 ?
O15 Gd1 C6 93.6(3) 2_666 1_455 ?
O3 Gd1 C6 24.6(3) 1_455 1_455 ?
O1 Gd1 C6 152.4(3) . 1_455 ?
O4 Gd1 C6 26.0(3) 1_455 1_455 ?
C1 Gd1 C6 175.7(3) . 1_455 ?
O9 Gd2 O11 139.6(3) . . ?
O9 Gd2 O10 133.9(3) . 2_576 ?
O11 Gd2 O10 72.6(3) . 2_576 ?
O9 Gd2 O14 129.9(3) . . ?
O11 Gd2 O14 78.2(3) . . ?
O10 Gd2 O14 78.2(3) 2_576 . ?
O9 Gd2 O4 77.3(3) . 2_666 ?
O11 Gd2 O4 71.3(3) . 2_666 ?
O10 Gd2 O4 143.9(3) 2_576 2_666 ?
O14 Gd2 O4 94.7(3) . 2_666 ?
O9 Gd2 O13 76.6(3) . . ?
O11 Gd2 O13 118.3(3) . . ?
O10 Gd2 O13 122.5(3) 2_576 . ?
O14 Gd2 O13 53.7(3) . . ?
O4 Gd2 O13 76.4(3) 2_666 . ?
O9 Gd2 O16 71.2(3) . 2_676 ?
O11 Gd2 O16 145.4(3) . 2_676 ?
O10 Gd2 O16 73.1(3) 2_576 2_676 ?
O14 Gd2 O16 90.9(3) . 2_676 ?
O4 Gd2 O16 142.9(3) 2_666 2_676 ?
O13 Gd2 O16 77.7(2) . 2_676 ?
O9 Gd2 O16 72.4(2) . 1_455 ?
O11 Gd2 O16 100.0(3) . 1_455 ?
O10 Gd2 O16 69.1(3) 2_576 1_455 ?
O14 Gd2 O16 146.0(3) . 1_455 ?
O4 Gd2 O16 117.1(2) 2_666 1_455 ?
O13 Gd2 O16 141.6(2) . 1_455 ?
O16 Gd2 O16 71.2(3) 2_676 1_455 ?
O9 Gd2 O15 71.9(3) . 1_455 ?
O11 Gd2 O15 73.4(3) . 1_455 ?
O10 Gd2 O15 100.6(3) 2_576 1_455 ?
O14 Gd2 O15 150.4(3) . 1_455 ?
O4 Gd2 O15 68.6(2) 2_666 1_455 ?
O13 Gd2 O15 136.9(3) . 1_455 ?
O16 Gd2 O15 117.3(2) 2_676 1_455 ?
O16 Gd2 O15 50.2(2) 1_455 1_455 ?
O9 Gd2 C25 103.4(3) . . ?
O11 Gd2 C25 98.4(3) . . ?
O10 Gd2 C25 100.9(3) 2_576 . ?
O14 Gd2 C25 26.8(3) . . ?
O4 Gd2 C25 84.7(3) 2_666 . ?
O13 Gd2 C25 26.9(3) . . ?
O16 Gd2 C25 84.1(3) 2_676 . ?
O16 Gd2 C25 155.1(3) 1_455 . ?
O15 Gd2 C25 153.3(3) 1_455 . ?
O9 Gd2 C48 70.7(3) . 1_455 ?
O11 Gd2 C48 85.9(3) . 1_455 ?
O10 Gd2 C48 84.3(3) 2_576 1_455 ?
O14 Gd2 C48 159.2(3) . 1_455 ?
O4 Gd2 C48 92.8(3) 2_666 1_455 ?
O13 Gd2 C48 147.1(3) . 1_455 ?
O16 Gd2 C48 94.7(3) 2_676 1_455 ?
O16 Gd2 C48 25.3(3) 1_455 1_455 ?
O15 Gd2 C48 24.9(3) 1_455 1_455 ?
C25 Gd2 C48 174.1(3) . 1_455 ?
C1 O1 Gd1 90.1(6) . . ?
C1 O2 Gd1 97.3(6) . . ?
C6 O3 Gd1 97.1(6) . 1_655 ?
C6 O4 Gd2 152.7(7) . 2_666 ?
C6 O4 Gd1 90.5(6) . 1_655 ?
Gd2 O4 Gd1 111.4(3) 2_666 1_655 ?
C9 O7 Gd1 141.9(8) . . ?
C49 O9 Gd2 136.6(7) . . ?
C49 O10 Gd2 139.2(7) . 2_576 ?
C21 O11 Gd2 142.8(7) . . ?
C21 O12 Gd1 135.9(7) . 2_566 ?
C25 O13 Gd2 92.3(7) . . ?
C25 O14 Gd2 94.2(7) . . ?
C48 O15 Gd1 153.1(7) . 2_666 ?
C48 O15 Gd2 95.0(6) . 1_655 ?
Gd1 O15 Gd2 111.2(3) 2_666 1_655 ?
C48 O16 Gd2 147.2(7) . 2_676 ?
C48 O16 Gd2 95.3(6) . 1_655 ?
Gd2 O16 Gd2 108.8(3) 2_676 1_655 ?
C19 N1 C20 121.2(16) . . ?
C35 N2 C36 123.5(18) . . ?
O1 C1 O2 119.9(10) . . ?
O1 C1 C2 120.9(10) . . ?
O2 C1 C2 119.2(9) . . ?
O1 C1 Gd1 63.9(6) . . ?
O2 C1 Gd1 56.0(5) . . ?
C2 C1 Gd1 175.1(8) . . ?
C8 C2 C3 120.7(10) . . ?
C8 C2 C1 122.1(10) . . ?
C3 C2 C1 117.2(10) . . ?
C4 C3 C2 120.7(11) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.9(11) . . ?
C3 C4 C42' 117.3(19) . . ?
C5 C4 C42' 121.2(18) . . ?
C3 C4 C42 116.8(14) . . ?
C5 C4 C42 123.1(13) . . ?
C7 C5 C4 118.6(9) . . ?
C7 C5 C6 116.9(9) . . ?
C4 C5 C6 124.4(10) . . ?
O3 C6 O4 121.8(10) . . ?
O3 C6 C5 119.8(9) . . ?
O4 C6 C5 118.3(10) . . ?
O3 C6 Gd1 58.4(5) . 1_655 ?
O4 C6 Gd1 63.5(5) . 1_655 ?
C5 C6 Gd1 176.5(7) . 1_655 ?
C5 C7 C8 121.6(10) . . ?
C5 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C2 C8 C7 118.4(10) . . ?
C2 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
O8 C9 O7 126.2(12) . . ?
O8 C9 C10 119.2(12) . . ?
O7 C9 C10 114.6(11) . . ?
C11 C10 C15 118.6(11) . . ?
C11 C10 C9 118.8(11) . . ?
C15 C10 C9 122.5(11) . . ?
C12 C11 C10 122.3(12) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C11 C12 C13 120.3(12) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C14 118.5(11) . . ?
C12 C13 C49 121.7(11) . . ?
C14 C13 C49 119.8(11) . . ?
C15 C14 C13 120.6(11) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C10 119.6(11) . . ?
C14 C15 C16 116.5(11) . . ?
C10 C15 C16 123.8(11) . . ?
C17 C16 C20 117.2(13) . . ?
C17 C16 C15 122.0(13) . . ?
C20 C16 C15 120.7(13) . . ?
C18 C17 C16 122.5(16) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C19 C18 C17 118.3(16) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
N1 C19 C18 122.5(14) . . ?
N1 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C16 C20 N1 118.2(15) . . ?
C16 C20 H20 120.9 . . ?
N1 C20 H20 120.9 . . ?
O12 C21 O11 125.0(10) . . ?
O12 C21 C22 117.8(10) . . ?
O11 C21 C22 117.2(10) . . ?
C24 C22 C23 120.1(11) . . ?
C24 C22 C21 122.8(10) . . ?
C23 C22 C21 117.0(10) . . ?
C22 C23 C24 120.7(11) . 2_575 ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 2_575 . ?
C22 C24 C23 119.1(12) . 2_575 ?
C22 C24 C37 122.6(12) . . ?
C23 C24 C37 116.9(12) 2_575 . ?
O14 C25 O13 119.9(10) . . ?
O14 C25 C26 118.6(11) . . ?
O13 C25 C26 121.5(10) . . ?
O14 C25 Gd2 59.1(5) . . ?
O13 C25 Gd2 60.8(6) . . ?
C26 C25 Gd2 176.1(8) . . ?
C27 C26 C31 120.6(10) . . ?
C27 C26 C25 119.4(10) . . ?
C31 C26 C25 120.0(10) . . ?
C26 C27 C28 122.2(11) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C27 C28 C29 117.0(11) . . ?
C27 C28 C32 118.8(11) . . ?
C29 C28 C32 124.0(10) . . ?
C30 C29 C28 120.1(10) . . ?
C30 C29 C48 119.6(10) . . ?
C28 C29 C48 120.2(10) . . ?
C29 C30 C31 121.4(11) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C30 C31 C26 118.6(10) . . ?
C30 C31 H31 120.7 . . ?
C26 C31 H31 120.7 . . ?
C33 C32 C36 116.6(14) . . ?
C33 C32 C28 124.1(13) . . ?
C36 C32 C28 119.2(13) . . ?
C34 C33 C32 121.5(16) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C35 C34 C33 123.0(19) . . ?
C35 C34 H34 118.5 . . ?
C33 C34 H34 118.5 . . ?
N2 C35 C34 117.0(16) . . ?
N2 C35 H35 121.5 . . ?
C34 C35 H35 121.5 . . ?
N2 C36 C32 118.2(18) . . ?
N2 C36 H36 120.9 . . ?
C32 C36 H36 120.9 . . ?
O15 C48 O16 119.5(9) . . ?
O15 C48 C29 121.4(9) . . ?
O16 C48 C29 119.1(9) . . ?
O15 C48 Gd2 60.1(5) . 1_655 ?
O16 C48 Gd2 59.4(5) . 1_655 ?
C29 C48 Gd2 175.8(8) . 1_655 ?
O10 C49 O9 125.9(10) . . ?
O10 C49 C13 119.7(10) . . ?
O9 C49 C13 114.4(10) . . ?
C43 C42 C47 119(3) . . ?
C43 C42 C4 121(2) . . ?
C47 C42 C4 119(2) . . ?
C42 C43 C44 120(3) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C45 C44 C43 122(3) . . ?
C45 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
C44 C45 N4 120(3) . . ?
C44 C45 H45 120.0 . . ?
N4 C45 H45 120.0 . . ?
C45 N4 C47 120(2) . . ?
C42 C47 N4 119(2) . . ?
C42 C47 H47 120.5 . . ?
N4 C47 H47 120.5 . . ?
C43' C42' C47' 110(3) . . ?
C43' C42' C4 124(3) . . ?
C47' C42' C4 125(3) . . ?
C44' C43' C42' 126(4) . . ?
C44' C43' H43' 117.1 . . ?
C42' C43' H43' 117.1 . . ?
C43' C44' C45' 123(4) . . ?
C43' C44' H44' 118.7 . . ?
C45' C44' H44' 118.7 . . ?
C44' C45' N4' 117(4) . . ?
C44' C45' H45' 121.4 . . ?
N4' C45' H45' 121.4 . . ?
C45' N4' C47' 118(3) . . ?
N4' C47' C42' 125(3) . . ?
N4' C47' H47' 117.4 . . ?
C42' C47' H47' 117.4 . . ?
C38 C37 C41 120.0 . . ?
C38 C37 C24 111.1(15) . . ?
C41 C37 C24 128.1(14) . . ?
N3 C38 C37 120.0 . . ?
N3 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 N3 C39 120.0 . . ?
C40 C39 N3 120.0 . . ?
C40 C39 H39 120.0 . . ?
N3 C39 H39 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C37 120.0 . . ?
C40 C41 H41 120.0 . . ?
C37 C41 H41 120.0 . . ?

_refine_diff_density_max         1.438
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.168



####################################################################### 
# 
# 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_12311
_database_code_depnum_ccdc_archive 'CCDC 1967111'
loop_
_audit_author_name
_audit_author_address
And
;NingXia university
China
;
_audit_update_record             
;
2019-11-21 deposited with the CCDC.	2020-01-30 downloaded from the CCDC.
;
_audit_creation_date             2018-09-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H8 Dy N O8, H2 O'
_chemical_formula_sum            'C15 H10 Dy N O9'
_chemical_formula_weight         510.74
_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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.3894(11)
_cell_length_b                   13.9859(15)
_cell_length_c                   11.3879(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.636(3)
_cell_angle_gamma                90
_cell_volume                     1805.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7159
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.175
_cell_measurement_theta_min      2.913
_shelx_estimated_absorpt_T_max   0.536
_shelx_estimated_absorpt_T_min   0.504
_exptl_absorpt_coefficient_mu    4.186
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0813 before and 0.0644 after correction.
The Ratio of minimum to maximum transmission is 0.8216.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24060
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.992
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_min         3.036
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2487
_reflns_number_total             3182
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.086
_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)+(0.0390P)²+5.7642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0845
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1W(H1WA,H1WB)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C8(H8), N1(H1), C13(H13), C12(H12), C14(H14), C11(H11)
;
_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
Dy1 Dy 1.10456(2) -0.16875(2) 1.03591(2) 0.01372(11) Uani 1 1 d . . . . .
O1 O 1.1042(4) -0.3152(3) 0.9252(4) 0.0244(11) Uani 1 1 d . . . . .
O7 O 1.7256(4) 0.1521(4) 1.0797(4) 0.0266(12) Uani 1 1 d . . . . .
O8 O 1.6934(4) 0.1965(4) 0.8955(4) 0.0331(13) Uani 1 1 d . . . . .
C15 C 1.6561(6) 0.1662(5) 0.9887(6) 0.0223(15) Uani 1 1 d . . . . .
O6 O 1.0942(4) 0.1310(3) 0.9489(4) 0.0214(11) Uani 1 1 d . . . . .
O5 O 1.1355(4) -0.0075(3) 1.0384(4) 0.0217(10) Uani 1 1 d . . . . .
C3 C 1.1634(6) 0.0674(5) 0.9898(5) 0.0170(15) Uani 1 1 d . . . . .
O4 O 1.1166(4) -0.3703(3) 0.7421(4) 0.0243(11) Uani 1 1 d . . . . .
O3 O 1.0501(4) -0.2018(3) 0.6537(4) 0.0218(11) Uani 1 1 d . . . . .
O1W O 1.1502(6) 0.0553(4) 1.3093(5) 0.0444(15) Uani 1 1 d . . . . .
H1WA H 1.0971 0.0805 1.2614 0.067 Uiso 1 1 d G . . . .
H1WB H 1.1415 -0.0046 1.2986 0.067 Uiso 1 1 d G . . . .
O2 O 1.0264(4) -0.1481(3) 0.8344(4) 0.0230(11) Uani 1 1 d . . . . .
C6 C 1.4835(6) 0.1120(5) 1.0917(6) 0.0223(16) Uani 1 1 d . . . . .
H6 H 1.5326 0.1088 1.1619 0.027 Uiso 1 1 calc R . . . .
C4 C 1.2928(5) 0.0887(5) 0.9862(6) 0.0151(14) Uani 1 1 d . . . . .
C5 C 1.3665(6) 0.0859(5) 1.0906(6) 0.0201(15) Uani 1 1 d . . . . .
H5 H 1.3370 0.0663 1.1600 0.024 Uiso 1 1 calc R . . . .
C8 C 1.4549(6) 0.1458(5) 0.8852(6) 0.0226(16) Uani 1 1 d . . . . .
H8 H 1.4846 0.1665 0.8164 0.027 Uiso 1 1 calc R . . . .
C9 C 1.3376(6) 0.1182(5) 0.8819(6) 0.0170(14) Uani 1 1 d . . . . .
N1 N 1.1685(5) 0.0851(5) 0.5381(5) 0.0323(16) Uani 1 1 d . . . . .
H1 H 1.1395 0.0772 0.4661 0.039 Uiso 1 1 calc R . . . .
C13 C 1.2144(8) 0.1704(6) 0.5721(7) 0.042(2) Uani 1 1 d . . . . .
H13 H 1.2117 0.2207 0.5185 0.050 Uiso 1 1 calc R . . . .
C7 C 1.5290(6) 0.1430(5) 0.9900(6) 0.0186(15) Uani 1 1 d . . . . .
C0AA C 1.0547(5) -0.2106(5) 0.7625(6) 0.0174(15) Uani 1 1 d . . . . .
C2 C 1.0964(6) -0.3068(4) 0.8163(6) 0.0168(15) Uani 1 1 d . . . . .
C10 C 1.2682(6) 0.1097(5) 0.7640(6) 0.0216(16) Uani 1 1 d . . . . .
C12 C 1.1672(7) 0.0133(6) 0.6131(6) 0.0343(19) Uani 1 1 d . . . . .
H12 H 1.1342 -0.0450 0.5884 0.041 Uiso 1 1 calc R . . . .
C14 C 1.2646(7) 0.1838(6) 0.6836(7) 0.037(2) Uani 1 1 d . . . . .
H14 H 1.2967 0.2429 0.7060 0.044 Uiso 1 1 calc R . . . .
C11 C 1.2145(6) 0.0247(5) 0.7269(6) 0.0297(18) Uani 1 1 d . . . . .
H11 H 1.2106 -0.0252 0.7802 0.036 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.405(4) . ?
Dy1 O7 2.456(4) 3_857 ?
Dy1 O8 2.388(5) 3_857 ?
Dy1 C15 2.767(6) 3_857 ?
Dy1 O6 2.348(4) 3_757 ?
Dy1 O5 2.283(5) . ?
Dy1 O4 2.401(4) 4_556 ?
Dy1 O3 2.372(4) 4_556 ?
Dy1 O2 2.396(4) . ?
O1 C2 1.240(8) . ?
O7 Dy1 2.456(4) 3_857 ?
O7 C15 1.256(8) . ?
O8 Dy1 2.388(5) 3_857 ?
O8 C15 1.255(8) . ?
C15 Dy1 2.767(6) 3_857 ?
C15 C7 1.486(9) . ?
O6 Dy1 2.348(4) 3_757 ?
O6 C3 1.248(8) . ?
O5 C3 1.241(8) . ?
C3 C4 1.508(8) . ?
O4 Dy1 2.401(4) 4 ?
O4 C2 1.262(8) . ?
O3 Dy1 2.372(4) 4 ?
O3 C0AA 1.241(7) . ?
O2 C0AA 1.262(8) . ?
C6 C5 1.381(9) . ?
C6 C7 1.384(9) . ?
C4 C5 1.387(9) . ?
C4 C9 1.399(9) . ?
C8 C9 1.389(9) . ?
C8 C7 1.392(10) . ?
C9 C10 1.494(9) . ?
N1 C13 1.344(10) . ?
N1 C12 1.319(9) . ?
C13 C14 1.353(11) . ?
C0AA C2 1.534(9) . ?
C10 C14 1.381(10) . ?
C10 C11 1.384(10) . ?
C12 C11 1.363(10) . ?

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 Dy1 O7 76.15(16) . 3_857 ?
O1 Dy1 C15 84.79(19) . 3_857 ?
O7 Dy1 C15 27.00(17) 3_857 3_857 ?
O8 Dy1 O1 89.14(18) 3_857 . ?
O8 Dy1 O7 53.58(16) 3_857 3_857 ?
O8 Dy1 C15 26.90(18) 3_857 3_857 ?
O8 Dy1 O4 75.91(17) 3_857 4_556 ?
O8 Dy1 O2 126.02(16) 3_857 . ?
O6 Dy1 O1 106.14(17) 3_757 . ?
O6 Dy1 O7 146.56(16) 3_757 3_857 ?
O6 Dy1 O8 156.60(17) 3_757 3_857 ?
O6 Dy1 C15 166.19(19) 3_757 3_857 ?
O6 Dy1 O4 80.77(16) 3_757 4_556 ?
O6 Dy1 O3 79.77(16) 3_757 4_556 ?
O6 Dy1 O2 76.90(16) 3_757 . ?
O5 Dy1 O1 147.19(15) . . ?
O5 Dy1 O7 77.55(16) . 3_857 ?
O5 Dy1 O8 90.81(17) . 3_857 ?
O5 Dy1 C15 80.57(18) . 3_857 ?
O5 Dy1 O6 85.73(16) . 3_757 ?
O5 Dy1 O4 76.64(15) . 4_556 ?
O5 Dy1 O3 142.74(15) . 4_556 ?
O5 Dy1 O2 86.26(16) . . ?
O4 Dy1 O1 134.70(15) 4_556 . ?
O4 Dy1 O7 122.02(16) 4_556 3_857 ?
O4 Dy1 C15 97.68(19) 4_556 3_857 ?
O3 Dy1 O1 70.07(15) 4_556 . ?
O3 Dy1 O7 129.72(16) 4_556 3_857 ?
O3 Dy1 O8 89.31(16) 4_556 3_857 ?
O3 Dy1 C15 112.45(19) 4_556 3_857 ?
O3 Dy1 O4 67.29(15) 4_556 4_556 ?
O3 Dy1 O2 122.74(16) 4_556 . ?
O2 Dy1 O1 67.63(15) . . ?
O2 Dy1 O7 73.32(15) . 3_857 ?
O2 Dy1 C15 100.27(18) . 3_857 ?
O2 Dy1 O4 152.76(16) . 4_556 ?
C2 O1 Dy1 116.1(4) . . ?
C15 O7 Dy1 90.4(4) . 3_857 ?
C15 O8 Dy1 93.7(4) . 3_857 ?
O7 C15 Dy1 62.6(3) . 3_857 ?
O7 C15 C7 119.5(6) . . ?
O8 C15 Dy1 59.4(3) . 3_857 ?
O8 C15 O7 120.9(6) . . ?
O8 C15 C7 119.6(6) . . ?
C7 C15 Dy1 167.1(5) . 3_857 ?
C3 O6 Dy1 135.3(4) . 3_757 ?
C3 O5 Dy1 151.0(4) . . ?
O6 C3 C4 115.6(6) . . ?
O5 C3 O6 126.0(6) . . ?
O5 C3 C4 118.3(6) . . ?
C2 O4 Dy1 119.8(4) . 4 ?
C0AA O3 Dy1 120.0(4) . 4 ?
C0AA O2 Dy1 116.3(4) . . ?
C5 C6 C7 121.0(6) . . ?
C5 C4 C3 118.7(6) . . ?
C5 C4 C9 119.7(6) . . ?
C9 C4 C3 121.3(6) . . ?
C6 C5 C4 120.1(6) . . ?
C9 C8 C7 121.1(6) . . ?
C4 C9 C10 122.3(6) . . ?
C8 C9 C4 119.2(6) . . ?
C8 C9 C10 118.0(6) . . ?
C12 N1 C13 121.1(7) . . ?
N1 C13 C14 120.7(8) . . ?
C6 C7 C15 121.4(6) . . ?
C6 C7 C8 118.8(6) . . ?
C8 C7 C15 119.6(6) . . ?
O3 C0AA O2 126.2(6) . . ?
O3 C0AA C2 117.9(6) . . ?
O2 C0AA C2 116.0(6) . . ?
O1 C2 O4 127.1(6) . . ?
O1 C2 C0AA 118.1(6) . . ?
O4 C2 C0AA 114.8(6) . . ?
C14 C10 C9 121.0(6) . . ?
C14 C10 C11 117.3(7) . . ?
C11 C10 C9 121.4(6) . . ?
N1 C12 C11 119.9(7) . . ?
C13 C14 C10 120.0(8) . . ?
C12 C11 C10 120.9(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
