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

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

data_mo_d8v4777_0m
_database_code_depnum_ccdc_archive 'CCDC 2170452'
loop_
_audit_author_name
_audit_author_address
'Maria Storm Thomsen'
;University of Copenhagen
Denmark
;
_audit_update_record             
;
2022-05-04 deposited with the CCDC.	2022-09-26 downloaded from the CCDC.
;
_audit_creation_date             2022-05-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H34 Eu N4 O13 Sr, N O3'
_chemical_formula_sum            'C16 H34 Eu N5 O16 Sr'
_chemical_formula_weight         792.06
_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'
Eu Eu -0.1578 3.6682 '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'
Sr Sr -1.5307 3.2498 '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                   8.9141(14)
_cell_length_b                   9.2988(15)
_cell_length_c                   15.741(3)
_cell_angle_alpha                85.531(6)
_cell_angle_beta                 82.580(6)
_cell_angle_gamma                83.711(6)
_cell_volume                     1283.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.06
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.711
_shelx_estimated_absorpt_T_min   0.198
_exptl_absorpt_coefficient_mu    4.585
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1281 before and 0.0901 after correction.
The Ratio of minimum to maximum transmission is 0.6522.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             788
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 0.00 0.1760
0.00 1.00 0.00 0.0670
0.00 -1.00 0.00 0.1320
1.00 1.00 0.00 0.0690
-1.00 -1.00 0.00 0.1890
0.00 0.00 1.00 0.0060
0.00 0.00 -1.00 0.0400

_exptl_crystal_size_max          0.522
_exptl_crystal_size_mid          0.375
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38046
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.307
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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                5122
_reflns_number_total             5667
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.701
_refine_diff_density_min         -1.570
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5667
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.066
_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)+(0.0104P)²+10.1767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0783
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
C8 \\sim C2 \\sim N2: within 1.7A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 1.7A
3.a Free rotating group:
 O10(H10A,H10B), O13(H13A,H13B)
3.b Rotating group:
 O12(H12A), O16(H16A)
3.c Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C8(H8A,H8B), C10(H10C,H10D), C14(H14C,H14D),
 C16(H16C,H16D), C17(H17A,H17B), C9(H9A,H9B), C5(H5A,H5B), C13(H13C,H13D),
 C7(H7A,H7B), C15(H15A,H15B)
;
_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 0.38271(2) 0.24703(2) 0.70934(2) 0.00572(7) Uani 1 1 d . . . . .
Sr1 Sr -0.19119(4) 0.66411(4) 0.54021(3) 0.00624(10) Uani 1 1 d . . . . .
O1 O 0.1639(3) 0.2885(3) 0.6330(2) 0.0068(6) Uani 1 1 d . . . . .
O4 O 0.8583(3) 0.0756(4) 0.6612(2) 0.0108(7) Uani 1 1 d . . . . .
O6 O 0.3976(4) 0.4974(3) 0.6676(2) 0.0097(7) Uani 1 1 d . . . . .
O8 O 0.4149(3) 0.0186(3) 0.6484(2) 0.0090(6) Uani 1 1 d . . . . .
O10 O -0.3383(4) 0.9155(3) 0.5426(2) 0.0115(7) Uani 1 1 d G . . . .
H10A H -0.410604 0.942647 0.582359 0.017 Uiso 1 1 d G U . . .
H10B H -0.327548 0.992449 0.508198 0.017 Uiso 1 1 d G U . . .
O12 O -0.2908(4) 0.4305(4) 0.4924(2) 0.0099(7) Uani 1 1 d . . . . .
H12A H -0.216875 0.359912 0.489089 0.015 Uiso 1 1 d R U . . .
O14 O 0.4552(4) 0.2828(4) 0.5502(2) 0.0102(7) Uani 1 1 d . . . . .
O16 O 0.0480(4) 0.8009(4) 0.4983(2) 0.0121(7) Uani 1 1 d . . . . .
H16A H 0.056650 0.825406 0.443434 0.018 Uiso 1 1 d R U . . .
O2 O -0.0157(4) 0.4573(3) 0.5971(2) 0.0108(7) Uani 1 1 d . . . . .
O9 O 0.6516(3) 0.2346(3) 0.6799(2) 0.0096(7) Uani 1 1 d . . . . .
O5 O -0.0551(4) 0.7481(4) 0.8462(2) 0.0201(8) Uani 1 1 d . . . . .
O11 O 0.5783(4) 0.6503(4) 0.6540(2) 0.0140(7) Uani 1 1 d . . . . .
O3 O 0.2718(4) -0.1186(4) 0.5893(2) 0.0123(7) Uani 1 1 d . . . . .
O13 O -0.1022(4) 0.7716(4) 0.6701(2) 0.0137(7) Uani 1 1 d G . . . .
H13A H -0.117302 0.865640 0.669820 0.021 Uiso 1 1 d G U . . .
H13B H -0.094533 0.743477 0.723565 0.021 Uiso 1 1 d G U . . .
N1 N 0.1262(4) 0.3437(4) 0.7994(2) 0.0075(8) Uani 1 1 d . . . . .
O7 O -0.2113(4) 0.8320(4) 0.9512(2) 0.0221(8) Uani 1 1 d . . . . .
N4 N 0.4284(4) 0.4135(4) 0.8305(3) 0.0088(8) Uani 1 1 d . . . . .
O15 O -0.2239(5) 0.6154(5) 0.9130(3) 0.0303(10) Uani 1 1 d . . . . .
N2 N 0.5394(4) 0.1039(4) 0.8266(3) 0.0090(6) Uani 1 1 d . U . . .
N3 N 0.2384(4) 0.0344(4) 0.7961(3) 0.0084(8) Uani 1 1 d . . . . .
N6 N -0.1639(5) 0.7315(5) 0.9031(3) 0.0143(9) Uani 1 1 d . . . . .
C4 C 0.4506(5) 0.0034(5) 0.8865(3) 0.0085(9) Uani 1 1 d . . . . .
H4A H 0.389280 0.058688 0.932476 0.010 Uiso 1 1 calc R U . . .
H4B H 0.521410 -0.070218 0.913750 0.010 Uiso 1 1 calc R U . . .
C6 C 0.1510(5) 0.4137(5) 0.8773(3) 0.0094(9) Uani 1 1 d . . . . .
H6A H 0.168961 0.338251 0.923890 0.011 Uiso 1 1 calc R U . . .
H6B H 0.058666 0.477484 0.896902 0.011 Uiso 1 1 calc R U . . .
C8 C 0.6666(5) 0.0222(5) 0.7751(3) 0.0093(6) Uani 1 1 d . U . . .
H8A H 0.629908 -0.063357 0.753680 0.011 Uiso 1 1 calc R U . . .
H8B H 0.747301 -0.012683 0.811604 0.011 Uiso 1 1 calc R U . . .
C10 C 0.3465(5) -0.0715(5) 0.8396(3) 0.0099(9) Uani 1 1 d . . . . .
H10C H 0.408577 -0.131838 0.796242 0.012 Uiso 1 1 calc R U . . .
H10D H 0.288216 -0.136589 0.880967 0.012 Uiso 1 1 calc R U . . .
C12 C 0.0636(5) 0.3935(5) 0.6506(3) 0.0080(9) Uani 1 1 d . . . . .
C14 C 0.5388(5) 0.5099(5) 0.7851(3) 0.0101(9) Uani 1 1 d . . . . .
H14C H 0.642251 0.458010 0.781815 0.012 Uiso 1 1 calc R U . . .
H14D H 0.537835 0.596266 0.818249 0.012 Uiso 1 1 calc R U . . .
C16 C 0.6048(5) 0.2068(5) 0.8761(3) 0.0101(9) Uani 1 1 d . . . . .
H16C H 0.691988 0.246352 0.839866 0.012 Uiso 1 1 calc R U . . .
H16D H 0.643373 0.153560 0.927072 0.012 Uiso 1 1 calc R U . . .
C17 C 0.4907(5) 0.3302(5) 0.9048(3) 0.0105(9) Uani 1 1 d . . . . .
H17A H 0.406548 0.291527 0.944138 0.013 Uiso 1 1 calc R U . . .
H17B H 0.540005 0.395662 0.936787 0.013 Uiso 1 1 calc R U . . .
C9 C 0.0264(5) 0.2249(5) 0.8247(3) 0.0092(9) Uani 1 1 d . . . . .
H9A H -0.020315 0.203074 0.774031 0.011 Uiso 1 1 calc R U . . .
H9B H -0.056702 0.258735 0.868824 0.011 Uiso 1 1 calc R U . . .
C5 C 0.2862(5) 0.5026(5) 0.8595(3) 0.0100(9) Uani 1 1 d . . . . .
H5A H 0.265782 0.580686 0.814800 0.012 Uiso 1 1 calc R U . . .
H5B H 0.299018 0.548624 0.912360 0.012 Uiso 1 1 calc R U . . .
C11 C 0.5024(5) 0.5585(5) 0.6947(3) 0.0105(9) Uani 1 1 d . . . . .
C3 C 0.2970(5) -0.0504(5) 0.6495(3) 0.0094(9) Uani 1 1 d . . . . .
C13 C 0.1104(5) 0.0876(5) 0.8596(3) 0.0094(9) Uani 1 1 d . . . . .
H13C H 0.150217 0.106665 0.913121 0.011 Uiso 1 1 calc R U . . .
H13D H 0.039298 0.012178 0.873727 0.011 Uiso 1 1 calc R U . . .
C7 C 0.0494(5) 0.4486(5) 0.7395(3) 0.0091(9) Uani 1 1 d . . . . .
H7A H 0.094725 0.541755 0.736125 0.011 Uiso 1 1 calc R U . . .
H7B H -0.059591 0.466764 0.761826 0.011 Uiso 1 1 calc R U . . .
C15 C 0.1816(5) -0.0399(5) 0.7285(3) 0.0085(9) Uani 1 1 d . . . . .
H15A H 0.086019 0.014201 0.712913 0.010 Uiso 1 1 calc R U . . .
H15B H 0.158800 -0.138553 0.751113 0.010 Uiso 1 1 calc R U . . .
C2 C 0.7315(5) 0.1185(5) 0.6993(3) 0.0090(6) Uani 1 1 d . U . . .
H14A H 0.459(6) 0.207(6) 0.521(4) 0.010(14) Uiso 1 1 d . . . . .
H14B H 0.524(8) 0.317(8) 0.537(5) 0.03(2) Uiso 1 1 d . . . . .
H12B H -0.315(6) 0.444(6) 0.447(4) 0.008(14) Uiso 1 1 d . . . . .
H16B H 0.090(7) 0.836(7) 0.533(4) 0.018(16) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O1 2.401(3) . ?
Eu1 O6 2.383(3) . ?
Eu1 O8 2.372(3) . ?
Eu1 O14 2.510(3) . ?
Eu1 O9 2.373(3) . ?
Eu1 N1 2.637(4) . ?
Eu1 N4 2.646(4) . ?
Eu1 N2 2.647(4) . ?
Eu1 N3 2.667(4) . ?
Eu1 C11 3.176(5) . ?
Eu1 C3 3.190(5) . ?
Eu1 C2 3.195(4) . ?
Sr1 Sr1 4.4434(10) 2_566 ?
Sr1 O1 2.712(3) 2_566 ?
Sr1 O10 2.552(3) . ?
Sr1 O12 2.631(3) . ?
Sr1 O14 2.883(4) 2_566 ?
Sr1 O16 2.588(3) . ?
Sr1 O2 2.871(3) 2_566 ?
Sr1 O2 2.526(3) . ?
Sr1 O11 2.553(3) 1_455 ?
Sr1 O13 2.593(3) . ?
Sr1 C12 3.137(5) 2_566 ?
O1 C12 1.271(6) . ?
O4 C2 1.249(6) . ?
O6 C11 1.278(6) . ?
O8 C3 1.288(5) . ?
O10 H10A 0.8695 . ?
O10 H10B 0.8696 . ?
O12 H12A 0.8773 . ?
O12 H12B 0.78(6) . ?
O14 H14A 0.87(6) . ?
O14 H14B 0.72(7) . ?
O16 H16A 0.8712 . ?
O16 H16B 0.81(6) . ?
O2 C12 1.243(5) . ?
O9 C2 1.266(5) . ?
O5 N6 1.246(5) . ?
O11 C11 1.236(6) . ?
O3 C3 1.236(6) . ?
O13 H13A 0.8702 . ?
O13 H13B 0.8700 . ?
N1 C6 1.485(6) . ?
N1 C9 1.492(6) . ?
N1 C7 1.479(5) . ?
O7 N6 1.252(6) . ?
N4 C14 1.481(6) . ?
N4 C17 1.486(6) . ?
N4 C5 1.476(6) . ?
O15 N6 1.247(6) . ?
N2 C4 1.490(6) . ?
N2 C8 1.480(6) . ?
N2 C16 1.488(6) . ?
N3 C10 1.491(6) . ?
N3 C13 1.485(6) . ?
N3 C15 1.481(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C10 1.515(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.520(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C2 1.526(6) . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C12 C7 1.513(6) . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C14 C11 1.524(7) . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C17 1.504(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C13 1.510(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C3 C15 1.511(7) . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?

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 O14 68.02(11) . . ?
O1 Eu1 N1 64.04(11) . . ?
O1 Eu1 N4 122.71(11) . . ?
O1 Eu1 N2 152.05(11) . . ?
O1 Eu1 N3 85.02(11) . . ?
O1 Eu1 C11 102.46(11) . . ?
O1 Eu1 C3 69.36(11) . . ?
O1 Eu1 C2 145.02(11) . . ?
O6 Eu1 O1 81.51(10) . . ?
O6 Eu1 O14 69.37(12) . . ?
O6 Eu1 N1 83.45(11) . . ?
O6 Eu1 N4 63.68(11) . . ?
O6 Eu1 N2 123.42(11) . . ?
O6 Eu1 N3 150.81(11) . . ?
O6 Eu1 C11 20.99(11) . . ?
O6 Eu1 C3 143.84(11) . . ?
O6 Eu1 C2 103.10(11) . . ?
O8 Eu1 O1 83.89(10) . . ?
O8 Eu1 O6 140.15(11) . . ?
O8 Eu1 O14 70.78(12) . . ?
O8 Eu1 O9 84.00(11) . . ?
O8 Eu1 N1 122.18(11) . . ?
O8 Eu1 N4 150.44(11) . . ?
O8 Eu1 N2 82.88(11) . . ?
O8 Eu1 N3 62.84(12) . . ?
O8 Eu1 C11 144.05(12) . . ?
O8 Eu1 C3 20.84(11) . . ?
O8 Eu1 C2 70.37(11) . . ?
O14 Eu1 N1 127.49(11) . . ?
O14 Eu1 N4 128.13(12) . . ?
O14 Eu1 N2 129.17(12) . . ?
O14 Eu1 N3 128.26(12) . . ?
O14 Eu1 C11 78.87(13) . . ?
O14 Eu1 C3 79.88(12) . . ?
O14 Eu1 C2 81.07(12) . . ?
O9 Eu1 O1 138.92(11) . . ?
O9 Eu1 O6 83.16(11) . . ?
O9 Eu1 O14 70.93(11) . . ?
O9 Eu1 N1 150.44(11) . . ?
O9 Eu1 N4 82.61(11) . . ?
O9 Eu1 N2 63.54(11) . . ?
O9 Eu1 N3 122.83(11) . . ?
O9 Eu1 C11 67.89(11) . . ?
O9 Eu1 C3 104.76(11) . . ?
O9 Eu1 C2 20.14(11) . . ?
N1 Eu1 N4 67.83(11) . . ?
N1 Eu1 N2 103.33(12) . . ?
N1 Eu1 N3 67.37(12) . . ?
N1 Eu1 C11 91.47(12) . . ?
N1 Eu1 C3 101.59(12) . . ?
N1 Eu1 C2 150.41(12) . . ?
N4 Eu1 N2 67.56(12) . . ?
N4 Eu1 N3 103.61(12) . . ?
N4 Eu1 C11 49.65(12) . . ?
N4 Eu1 C3 151.34(12) . . ?
N4 Eu1 C2 88.99(12) . . ?
N2 Eu1 N3 67.04(11) . . ?
N2 Eu1 C11 102.71(12) . . ?
N2 Eu1 C3 90.61(12) . . ?
N2 Eu1 C2 48.86(12) . . ?
N3 Eu1 C11 152.05(12) . . ?
N3 Eu1 C3 48.90(12) . . ?
N3 Eu1 C2 102.78(11) . . ?
C11 Eu1 C3 158.75(12) . . ?
C11 Eu1 C2 86.56(12) . . ?
C3 Eu1 C2 90.02(11) . . ?
Sr1 Sr1 Eu1 98.950(16) 2_566 2_566 ?
O1 Sr1 Eu1 27.25(6) 2_566 2_566 ?
O1 Sr1 Sr1 78.58(7) 2_566 2_566 ?
O1 Sr1 O14 58.75(9) 2_566 2_566 ?
O1 Sr1 O2 46.56(9) 2_566 2_566 ?
O1 Sr1 C12 23.70(10) 2_566 2_566 ?
O10 Sr1 Eu1 72.59(8) . 2_566 ?
O10 Sr1 Sr1 155.86(8) . 2_566 ?
O10 Sr1 O1 85.24(10) . 2_566 ?
O10 Sr1 O12 125.26(11) . . ?
O10 Sr1 O14 61.73(11) . 2_566 ?
O10 Sr1 O16 85.47(11) . . ?
O10 Sr1 O2 128.15(10) . 2_566 ?
O10 Sr1 O11 72.43(11) . 1_455 ?
O10 Sr1 O13 77.21(11) . . ?
O10 Sr1 C12 108.37(12) . 2_566 ?
O12 Sr1 Eu1 68.88(8) . 2_566 ?
O12 Sr1 Sr1 68.70(7) . 2_566 ?
O12 Sr1 O1 77.84(10) . 2_566 ?
O12 Sr1 O14 65.01(11) . 2_566 ?
O12 Sr1 O2 69.78(10) . 2_566 ?
O12 Sr1 C12 68.92(11) . 2_566 ?
O14 Sr1 Eu1 31.50(7) 2_566 2_566 ?
O14 Sr1 Sr1 121.58(7) 2_566 2_566 ?
O14 Sr1 C12 76.04(11) 2_566 2_566 ?
O16 Sr1 Eu1 97.00(8) . 2_566 ?
O16 Sr1 Sr1 72.93(8) . 2_566 ?
O16 Sr1 O1 73.86(10) . 2_566 ?
O16 Sr1 O12 135.84(11) . . ?
O16 Sr1 O14 122.61(11) . 2_566 ?
O16 Sr1 O2 66.12(10) . 2_566 ?
O16 Sr1 O13 67.17(11) . . ?
O16 Sr1 C12 71.57(11) . 2_566 ?
O2 Sr1 Eu1 132.49(8) . 2_566 ?
O2 Sr1 Eu1 69.29(6) 2_566 2_566 ?
O2 Sr1 Sr1 37.19(8) . 2_566 ?
O2 Sr1 Sr1 32.14(6) 2_566 2_566 ?
O2 Sr1 O1 115.66(10) . 2_566 ?
O2 Sr1 O10 154.57(11) . . ?
O2 Sr1 O12 75.74(10) . . ?
O2 Sr1 O14 97.44(9) 2_566 2_566 ?
O2 Sr1 O14 140.72(11) . 2_566 ?
O2 Sr1 O16 86.78(11) . . ?
O2 Sr1 O2 69.33(12) . 2_566 ?
O2 Sr1 O11 99.87(11) . 1_455 ?
O2 Sr1 O13 77.45(11) . . ?
O2 Sr1 C12 91.98(11) . 2_566 ?
O2 Sr1 C12 23.35(10) 2_566 2_566 ?
O11 Sr1 Eu1 105.22(8) 1_455 2_566 ?
O11 Sr1 Sr1 131.58(8) 1_455 2_566 ?
O11 Sr1 O1 132.47(10) 1_455 2_566 ?
O11 Sr1 O12 81.81(11) 1_455 . ?
O11 Sr1 O14 73.73(11) 1_455 2_566 ?
O11 Sr1 O16 141.76(11) 1_455 . ?
O11 Sr1 O2 151.22(10) 1_455 2_566 ?
O11 Sr1 O13 77.54(11) 1_455 . ?
O11 Sr1 C12 144.62(11) 1_455 2_566 ?
O13 Sr1 Eu1 146.95(8) . 2_566 ?
O13 Sr1 Sr1 103.25(8) . 2_566 ?
O13 Sr1 O1 138.14(10) . 2_566 ?
O13 Sr1 O12 142.55(11) . . ?
O13 Sr1 O14 135.16(11) . 2_566 ?
O13 Sr1 O2 123.09(10) . 2_566 ?
O13 Sr1 C12 137.80(11) . 2_566 ?
C12 Sr1 Eu1 46.33(8) 2_566 2_566 ?
C12 Sr1 Sr1 55.00(8) 2_566 2_566 ?
Eu1 O1 Sr1 121.61(12) . 2_566 ?
C12 O1 Eu1 120.0(3) . . ?
C12 O1 Sr1 97.2(3) . 2_566 ?
C11 O6 Eu1 117.1(3) . . ?
C3 O8 Eu1 118.3(3) . . ?
Sr1 O10 H10A 124.7 . . ?
Sr1 O10 H10B 130.6 . . ?
H10A O10 H10B 104.6 . . ?
Sr1 O12 H12A 109.6 . . ?
Sr1 O12 H12B 111(4) . . ?
H12A O12 H12B 105.5 . . ?
Eu1 O14 Sr1 111.62(13) . 2_566 ?
Eu1 O14 H14A 117(4) . . ?
Eu1 O14 H14B 116(6) . . ?
Sr1 O14 H14A 76(4) 2_566 . ?
Sr1 O14 H14B 123(6) 2_566 . ?
H14A O14 H14B 107(7) . . ?
Sr1 O16 H16A 109.3 . . ?
Sr1 O16 H16B 123(4) . . ?
H16A O16 H16B 125.1 . . ?
Sr1 O2 Sr1 110.68(12) . 2_566 ?
C12 O2 Sr1 154.5(3) . . ?
C12 O2 Sr1 90.4(3) . 2_566 ?
C2 O9 Eu1 119.7(3) . . ?
C11 O11 Sr1 139.5(3) . 1_655 ?
Sr1 O13 H13A 114.1 . . ?
Sr1 O13 H13B 136.1 . . ?
H13A O13 H13B 104.4 . . ?
C6 N1 Eu1 112.8(3) . . ?
C6 N1 C9 109.3(3) . . ?
C9 N1 Eu1 111.2(3) . . ?
C7 N1 Eu1 104.7(3) . . ?
C7 N1 C6 111.0(4) . . ?
C7 N1 C9 107.7(3) . . ?
C14 N4 Eu1 103.0(3) . . ?
C14 N4 C17 111.0(3) . . ?
C17 N4 Eu1 113.1(3) . . ?
C5 N4 Eu1 110.2(3) . . ?
C5 N4 C14 108.8(4) . . ?
C5 N4 C17 110.4(4) . . ?
C4 N2 Eu1 113.9(3) . . ?
C8 N2 Eu1 103.5(3) . . ?
C8 N2 C4 110.7(4) . . ?
C8 N2 C16 108.0(3) . . ?
C16 N2 Eu1 110.4(3) . . ?
C16 N2 C4 110.0(4) . . ?
C10 N3 Eu1 110.9(3) . . ?
C13 N3 Eu1 113.2(3) . . ?
C13 N3 C10 109.9(4) . . ?
C15 N3 Eu1 103.9(3) . . ?
C15 N3 C10 108.1(3) . . ?
C15 N3 C13 110.6(3) . . ?
O5 N6 O7 119.3(4) . . ?
O5 N6 O15 120.6(4) . . ?
O15 N6 O7 120.0(4) . . ?
N2 C4 H4A 109.4 . . ?
N2 C4 H4B 109.4 . . ?
N2 C4 C10 111.0(4) . . ?
H4A C4 H4B 108.0 . . ?
C10 C4 H4A 109.4 . . ?
C10 C4 H4B 109.4 . . ?
N1 C6 H6A 109.4 . . ?
N1 C6 H6B 109.4 . . ?
N1 C6 C5 111.1(4) . . ?
H6A C6 H6B 108.0 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
N2 C8 H8A 109.6 . . ?
N2 C8 H8B 109.6 . . ?
N2 C8 C2 110.3(4) . . ?
H8A C8 H8B 108.1 . . ?
C2 C8 H8A 109.6 . . ?
C2 C8 H8B 109.6 . . ?
N3 C10 C4 111.9(4) . . ?
N3 C10 H10C 109.2 . . ?
N3 C10 H10D 109.2 . . ?
C4 C10 H10C 109.2 . . ?
C4 C10 H10D 109.2 . . ?
H10C C10 H10D 107.9 . . ?
Sr1 C12 Eu1 89.06(12) 2_566 . ?
O1 C12 Eu1 40.0(2) . . ?
O1 C12 Sr1 59.1(2) . 2_566 ?
O1 C12 C7 117.5(4) . . ?
O2 C12 Eu1 152.7(3) . . ?
O2 C12 Sr1 66.2(3) . 2_566 ?
O2 C12 O1 123.2(4) . . ?
O2 C12 C7 119.2(4) . . ?
C7 C12 Eu1 80.6(2) . . ?
C7 C12 Sr1 160.5(3) . 2_566 ?
N4 C14 H14C 109.2 . . ?
N4 C14 H14D 109.2 . . ?
N4 C14 C11 112.0(4) . . ?
H14C C14 H14D 107.9 . . ?
C11 C14 H14C 109.2 . . ?
C11 C14 H14D 109.2 . . ?
N2 C16 H16C 109.1 . . ?
N2 C16 H16D 109.1 . . ?
N2 C16 C17 112.6(4) . . ?
H16C C16 H16D 107.8 . . ?
C17 C16 H16C 109.1 . . ?
C17 C16 H16D 109.1 . . ?
N4 C17 C16 111.3(4) . . ?
N4 C17 H17A 109.4 . . ?
N4 C17 H17B 109.4 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
N1 C9 H9A 109.0 . . ?
N1 C9 H9B 109.0 . . ?
N1 C9 C13 113.1(4) . . ?
H9A C9 H9B 107.8 . . ?
C13 C9 H9A 109.0 . . ?
C13 C9 H9B 109.0 . . ?
N4 C5 C6 112.2(4) . . ?
N4 C5 H5A 109.2 . . ?
N4 C5 H5B 109.2 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
O6 C11 Eu1 41.9(2) . . ?
O6 C11 C14 116.4(4) . . ?
O11 C11 Eu1 149.7(3) . . ?
O11 C11 O6 126.2(5) . . ?
O11 C11 C14 117.4(4) . . ?
C14 C11 Eu1 81.4(3) . . ?
O8 C3 Eu1 40.9(2) . . ?
O8 C3 C15 116.5(4) . . ?
O3 C3 Eu1 147.1(3) . . ?
O3 C3 O8 124.0(4) . . ?
O3 C3 C15 119.5(4) . . ?
C15 C3 Eu1 82.5(2) . . ?
N3 C13 C9 110.9(4) . . ?
N3 C13 H13C 109.5 . . ?
N3 C13 H13D 109.5 . . ?
C9 C13 H13C 109.5 . . ?
C9 C13 H13D 109.5 . . ?
H13C C13 H13D 108.1 . . ?
N1 C7 C12 111.6(4) . . ?
N1 C7 H7A 109.3 . . ?
N1 C7 H7B 109.3 . . ?
C12 C7 H7A 109.3 . . ?
C12 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
N3 C15 C3 111.3(4) . . ?
N3 C15 H15A 109.4 . . ?
N3 C15 H15B 109.4 . . ?
C3 C15 H15A 109.4 . . ?
C3 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
O4 C2 Eu1 154.3(3) . . ?
O4 C2 O9 125.5(4) . . ?
O4 C2 C8 117.3(4) . . ?
O9 C2 Eu1 40.2(2) . . ?
O9 C2 C8 117.2(4) . . ?
C8 C2 Eu1 81.1(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O1 C12 Sr1 133.1(3) . . . 2_566 ?
Eu1 O1 C12 O2 150.7(3) . . . . ?
Eu1 O1 C12 C7 -24.9(5) . . . . ?
Eu1 O6 C11 O11 141.8(4) . . . . ?
Eu1 O6 C11 C14 -36.5(5) . . . . ?
Eu1 O8 C3 O3 140.1(4) . . . . ?
Eu1 O8 C3 C15 -37.2(5) . . . . ?
Eu1 O9 C2 O4 150.7(4) . . . . ?
Eu1 O9 C2 C8 -28.6(5) . . . . ?
Eu1 N1 C6 C5 38.9(4) . . . . ?
Eu1 N1 C9 C13 45.8(4) . . . . ?
Eu1 N1 C7 C12 41.6(4) . . . . ?
Eu1 N4 C14 C11 40.2(4) . . . . ?
Eu1 N4 C17 C16 38.4(4) . . . . ?
Eu1 N4 C5 C6 47.3(4) . . . . ?
Eu1 N2 C4 C10 38.8(4) . . . . ?
Eu1 N2 C8 C2 43.2(4) . . . . ?
Eu1 N2 C16 C17 46.7(4) . . . . ?
Eu1 N3 C10 C4 46.8(4) . . . . ?
Eu1 N3 C13 C9 38.3(4) . . . . ?
Eu1 N3 C15 C3 39.3(4) . . . . ?
Eu1 C12 C7 N1 -32.1(3) . . . . ?
Eu1 C3 C15 N3 -31.2(3) . . . . ?
Sr1 O1 C12 Eu1 -133.1(3) 2_566 . . . ?
Sr1 O1 C12 O2 17.6(5) 2_566 . . . ?
Sr1 O1 C12 C7 -158.0(3) 2_566 . . . ?
Sr1 O2 C12 Eu1 26.9(7) 2_566 . . . ?
Sr1 O2 C12 Eu1 -119.8(7) . . . . ?
Sr1 O2 C12 Sr1 -146.7(7) . . . 2_566 ?
Sr1 O2 C12 O1 -16.4(4) 2_566 . . . ?
Sr1 O2 C12 O1 -163.1(5) . . . . ?
Sr1 O2 C12 C7 12.4(9) . . . . ?
Sr1 O2 C12 C7 159.1(4) 2_566 . . . ?
Sr1 O11 C11 Eu1 -25.9(9) 1_655 . . . ?
Sr1 O11 C11 O6 -80.8(6) 1_655 . . . ?
Sr1 O11 C11 C14 97.6(5) 1_655 . . . ?
Sr1 C12 C7 N1 -90.8(9) 2_566 . . . ?
O1 C12 C7 N1 -16.2(6) . . . . ?
O8 C3 C15 N3 -7.7(5) . . . . ?
O2 C12 C7 N1 168.1(4) . . . . ?
O3 C3 C15 N3 174.9(4) . . . . ?
N1 C6 C5 N4 -59.5(5) . . . . ?
N1 C9 C13 N3 -57.5(5) . . . . ?
N4 C14 C11 Eu1 -32.0(3) . . . . ?
N4 C14 C11 O6 -8.3(6) . . . . ?
N4 C14 C11 O11 173.2(4) . . . . ?
N2 C4 C10 N3 -58.3(5) . . . . ?
N2 C8 C2 Eu1 -33.9(3) . . . . ?
N2 C8 C2 O4 165.0(4) . . . . ?
N2 C8 C2 O9 -15.7(6) . . . . ?
N2 C16 C17 N4 -58.5(5) . . . . ?
C4 N2 C8 C2 165.7(3) . . . . ?
C4 N2 C16 C17 -80.0(4) . . . . ?
C6 N1 C9 C13 -79.3(5) . . . . ?
C6 N1 C7 C12 163.6(4) . . . . ?
C8 N2 C4 C10 -77.4(4) . . . . ?
C8 N2 C16 C17 159.2(4) . . . . ?
C10 N3 C13 C9 162.9(4) . . . . ?
C10 N3 C15 C3 -78.6(4) . . . . ?
C14 N4 C17 C16 -76.8(5) . . . . ?
C14 N4 C5 C6 159.5(4) . . . . ?
C16 N2 C4 C10 163.4(4) . . . . ?
C16 N2 C8 C2 -73.9(4) . . . . ?
C17 N4 C14 C11 161.5(4) . . . . ?
C17 N4 C5 C6 -78.3(5) . . . . ?
C9 N1 C6 C5 163.1(4) . . . . ?
C9 N1 C7 C12 -76.8(4) . . . . ?
C5 N4 C14 C11 -76.7(5) . . . . ?
C5 N4 C17 C16 162.4(4) . . . . ?
C13 N3 C10 C4 -79.2(5) . . . . ?
C13 N3 C15 C3 161.1(4) . . . . ?
C7 N1 C6 C5 -78.3(4) . . . . ?
C7 N1 C9 C13 160.0(4) . . . . ?
C15 N3 C10 C4 160.1(4) . . . . ?
C15 N3 C13 C9 -77.9(5) . . . . ?

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

data_mo_d8v4791_0m_e
_database_code_depnum_ccdc_archive 'CCDC 2198501'
loop_
_audit_author_name
_audit_author_address
'Maria Storm Thomsen'
;University of Copenhagen
Denmark
;
_audit_update_record             
;
2022-08-11 deposited with the CCDC.	2022-09-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT972_mo_d8v4791_0m_e     
;
PROBLEM: Check Calcd Resid. Dens.  0.75Ang From Gd1            -3.35 eA-3
RESPONSE: The residual electron density resides near heavy atoms
;
# Added during the CSD deposition process: Thursday 11 August 2022 02:42 PM
# end Validation Reply Form

_audit_creation_date             2022-05-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C16 H34 Eu Gd N4 O13, 2.438(Cl), 2(H3.5 O2), H4 O2'
_chemical_formula_sum            'C16 H45 Cl2.44 Eu Gd N4 O19'
_chemical_formula_weight         993.18
_chemical_absolute_configuration ?
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           97
_space_group_name_H-M_alt        'I 4 2 2'
_space_group_name_Hall           'I 4 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   8.8814(7)
_cell_length_b                   8.8814(7)
_cell_length_c                   41.505(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3273.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    100
_cell_measurement_theta_max      36.23
_cell_measurement_theta_min      2.73
_shelx_estimated_absorpt_T_max   0.871
_shelx_estimated_absorpt_T_min   0.146
_exptl_absorpt_coefficient_mu    4.186
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.3380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1640 before and 0.1045 after correction.
The Ratio of minimum to maximum transmission is 0.4524.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1958
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 -1.00 0.0170
0.00 0.00 1.00 0.0140
0.00 -1.00 0.00 0.2010
0.00 1.00 0.00 0.3050
2.00 0.00 -1.00 0.1510
-2.00 0.00 1.00 0.3700

_exptl_crystal_size_max          0.748
_exptl_crystal_size_mid          0.61
_exptl_crystal_size_min          0.034
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       69
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_number            46223
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.309
_diffrn_reflns_theta_min         2.345
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.691
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3648
_reflns_number_total             4000
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.704
_refine_diff_density_min         -3.181
_refine_diff_density_rms         0.207
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.08(2)
_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     120
_refine_ls_number_reflns         4000
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.076
_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)+(0.0370P)²+13.9852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0765
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.92(2)
 0.08(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(Cl1) \\sim Ueq, Uanis(Cl1A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Others
 Fixed Sof: H1A(0.25) H1B(0.25) H4C(0.75) H5A(0.5) H5B(0.5)
5.a Free rotating group:
 O4(H4C,H4D), O5(H5A,H5B)
5.b Rotating group:
 O1(H1A,H1B), O2(H2C,H2D)
5.c Secondary CH2 refined with riding coordinates:
 C1(H1C,H1D), C4(H4A,H4B), C2(H2A,H2B)
;
_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
Gd1 Gd 0.500000 0.500000 0.42817(2) 0.00508(6) Uani 1 4 d S T P . .
Eu1 Eu 0.000000 0.000000 0.38062(2) 0.00455(6) Uani 1 4 d S T P . .
Cl2 Cl 0.000000 0.000000 0.19653(4) 0.0148(3) Uani 1 4 d S T P . .
Cl1 Cl 0.8387(3) 0.1613(3) 0.500000 0.0199(8) Uani 0.506(12) 2 d S TU . A 1
O1 O 0.000000 0.000000 0.43932(12) 0.0219(11) Uani 1 4 d S T P . .
H1A H 0.084168 0.032786 0.454306 0.033 Uiso 0.25 1 d R U P . .
H1B H -0.084168 -0.032786 0.454306 0.033 Uiso 0.25 1 d R U P . .
O4 O 0.2838(4) -0.0001(10) 0.24466(8) 0.0331(8) Uani 1 1 d G . . . .
H4C H 0.336135 -0.082797 0.245270 0.050 Uiso 0.75 1 d G U P . .
H4D H 0.220967 -0.013321 0.228830 0.050 Uiso 1 1 d G U . . .
N1 N 0.1053(4) 0.2119(4) 0.34151(8) 0.0073(5) Uani 1 1 d . . . . .
C1 C -0.0200(4) 0.2989(4) 0.32679(8) 0.0079(7) Uani 1 1 d . . . . .
H1C H 0.019024 0.357456 0.308292 0.009 Uiso 1 1 calc R U . . .
H1D H -0.060093 0.371040 0.342828 0.009 Uiso 1 1 calc R U . . .
C4 C 0.1991(4) 0.3133(4) 0.36143(9) 0.0102(6) Uani 1 1 d . . . . .
H4A H 0.133547 0.390532 0.371388 0.012 Uiso 1 1 calc R U . . .
H4B H 0.271976 0.365843 0.347317 0.012 Uiso 1 1 calc R U . . .
C2 C 0.1976(4) 0.1462(4) 0.31538(9) 0.0091(6) Uani 1 1 d . . . . .
H2A H 0.260388 0.226462 0.305710 0.011 Uiso 1 1 calc R U . . .
H2B H 0.129916 0.107168 0.298361 0.011 Uiso 1 1 calc R U . . .
O6 O 0.3984(3) 0.2946(3) 0.39945(8) 0.0133(5) Uani 1 1 d . . . . .
O3 O 0.2368(4) 0.1044(4) 0.39723(8) 0.0144(5) Uani 1 1 d . . . . .
C3 C 0.2846(4) 0.2316(4) 0.38778(9) 0.0095(6) Uani 1 1 d . . . . .
O2 O 0.7159(4) 0.5620(4) 0.46051(9) 0.0168(6) Uani 1 1 d . . . . .
H2C H 0.798273 0.549897 0.449445 0.025 Uiso 1 1 d R U . . .
H2D H 0.716204 0.657600 0.465155 0.025 Uiso 1 1 d R U . . .
Cl1A Cl 0.7954(16) 0.2046(16) 0.500000 0.044(3) Uani 0.213(13) 2 d S TU . B 2
O5 O 1.000000 0.500000 0.43522(11) 0.0262(9) Uani 1 2 d GS T P . .
H5A H 1.059979 0.557591 0.424144 0.039 Uiso 0.5 1 d G U P . .
H5B H 1.001892 0.414063 0.425183 0.039 Uiso 0.5 1 d G U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O6 2.359(3) 4_565 ?
Gd1 O6 2.359(3) 2_665 ?
Gd1 O6 2.359(3) 3_655 ?
Gd1 O6 2.359(3) . ?
Gd1 O2 2.405(3) . ?
Gd1 O2 2.405(3) 4_565 ?
Gd1 O2 2.405(3) 3_655 ?
Gd1 O2 2.405(3) 2_665 ?
Eu1 O1 2.436(5) . ?
Eu1 N1 2.656(3) 2 ?
Eu1 N1 2.656(3) . ?
Eu1 N1 2.656(3) 3 ?
Eu1 N1 2.656(3) 4 ?
Eu1 O3 2.400(3) 4 ?
Eu1 O3 2.400(3) 2 ?
Eu1 O3 2.400(3) . ?
Eu1 O3 2.400(3) 3 ?
O1 H1A 1.0152 . ?
O1 H1B 1.0152 . ?
O4 H4C 0.8699 . ?
O4 H4D 0.8700 . ?
N1 C1 1.487(5) . ?
N1 C4 1.479(5) . ?
N1 C2 1.479(5) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C1 C2 1.513(5) 3 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.517(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O6 C3 1.252(5) . ?
O3 C3 1.269(5) . ?
O2 H2C 0.8701 . ?
O2 H2D 0.8711 . ?
O5 H5A 0.87(18) 2_765 ?
O5 H5A 0.8699 . ?
O5 H5B 0.87(15) 2_765 ?
O5 H5B 0.8697 . ?

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 Gd1 O6 75.21(7) 4_565 2_665 ?
O6 Gd1 O6 75.21(7) 2_665 3_655 ?
O6 Gd1 O6 119.30(17) 4_565 3_655 ?
O6 Gd1 O6 119.30(17) 2_665 . ?
O6 Gd1 O6 75.21(8) 4_565 . ?
O6 Gd1 O6 75.21(8) 3_655 . ?
O6 Gd1 O2 75.69(12) 4_565 2_665 ?
O6 Gd1 O2 144.23(11) . 3_655 ?
O6 Gd1 O2 139.84(11) . . ?
O6 Gd1 O2 144.23(11) 3_655 2_665 ?
O6 Gd1 O2 78.46(12) . 2_665 ?
O6 Gd1 O2 75.69(12) 3_655 . ?
O6 Gd1 O2 144.22(11) 4_565 . ?
O6 Gd1 O2 139.84(11) 3_655 3_655 ?
O6 Gd1 O2 139.84(11) 4_565 4_565 ?
O6 Gd1 O2 75.69(12) . 4_565 ?
O6 Gd1 O2 78.46(12) 3_655 4_565 ?
O6 Gd1 O2 144.23(11) 2_665 4_565 ?
O6 Gd1 O2 78.46(12) 4_565 3_655 ?
O6 Gd1 O2 139.84(11) 2_665 2_665 ?
O6 Gd1 O2 75.69(12) 2_665 3_655 ?
O6 Gd1 O2 78.45(12) 2_665 . ?
O2 Gd1 O2 112.14(17) . 2_665 ?
O2 Gd1 O2 71.84(9) 3_655 2_665 ?
O2 Gd1 O2 71.84(9) 2_665 4_565 ?
O2 Gd1 O2 71.84(9) . 3_655 ?
O2 Gd1 O2 112.13(17) 3_655 4_565 ?
O2 Gd1 O2 71.84(9) . 4_565 ?
O1 Eu1 N1 127.68(7) . 4 ?
O1 Eu1 N1 127.68(7) . 3 ?
O1 Eu1 N1 127.68(7) . 2 ?
O1 Eu1 N1 127.68(7) . . ?
N1 Eu1 N1 68.06(7) . 4 ?
N1 Eu1 N1 104.64(13) . 2 ?
N1 Eu1 N1 68.06(7) . 3 ?
N1 Eu1 N1 68.06(7) 2 4 ?
N1 Eu1 N1 104.64(13) 3 4 ?
N1 Eu1 N1 68.06(7) 2 3 ?
O3 Eu1 O1 73.30(8) 2 . ?
O3 Eu1 O1 73.30(8) 3 . ?
O3 Eu1 O1 73.30(8) 4 . ?
O3 Eu1 O1 73.30(8) . . ?
O3 Eu1 N1 65.98(10) . . ?
O3 Eu1 N1 139.32(11) 3 4 ?
O3 Eu1 N1 139.32(11) 2 . ?
O3 Eu1 N1 139.32(11) . 2 ?
O3 Eu1 N1 71.99(11) 2 3 ?
O3 Eu1 N1 139.32(11) 4 3 ?
O3 Eu1 N1 65.98(10) 3 3 ?
O3 Eu1 N1 131.34(11) . 3 ?
O3 Eu1 N1 131.35(10) 4 . ?
O3 Eu1 N1 65.98(10) 4 4 ?
O3 Eu1 N1 71.99(11) 4 2 ?
O3 Eu1 N1 71.99(11) 3 . ?
O3 Eu1 N1 71.99(11) . 4 ?
O3 Eu1 N1 131.34(11) 2 4 ?
O3 Eu1 N1 131.34(10) 3 2 ?
O3 Eu1 N1 65.98(10) 2 2 ?
O3 Eu1 O3 146.59(16) 3 4 ?
O3 Eu1 O3 85.26(4) 2 4 ?
O3 Eu1 O3 146.60(16) . 2 ?
O3 Eu1 O3 85.26(4) . 4 ?
O3 Eu1 O3 85.26(4) 2 3 ?
O3 Eu1 O3 85.26(4) . 3 ?
Eu1 O1 H1A 127.8 . . ?
Eu1 O1 H1B 127.8 . . ?
H1A O1 H1B 104.4 . . ?
H4C O4 H4D 104.5 . . ?
C1 N1 Eu1 110.8(2) . . ?
C4 N1 Eu1 106.7(2) . . ?
C4 N1 C1 109.6(3) . . ?
C4 N1 C2 109.8(3) . . ?
C2 N1 Eu1 111.3(2) . . ?
C2 N1 C1 108.6(3) . . ?
N1 C1 H1C 109.2 . . ?
N1 C1 H1D 109.2 . . ?
N1 C1 C2 112.0(3) . 3 ?
H1C C1 H1D 107.9 . . ?
C2 C1 H1C 109.2 3 . ?
C2 C1 H1D 109.2 3 . ?
N1 C4 H4A 108.9 . . ?
N1 C4 H4B 108.9 . . ?
N1 C4 C3 113.2(3) . . ?
H4A C4 H4B 107.8 . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
N1 C2 C1 113.1(3) . 4 ?
N1 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
C1 C2 H2A 109.0 4 . ?
C1 C2 H2B 109.0 4 . ?
H2A C2 H2B 107.8 . . ?
C3 O6 Gd1 148.2(3) . . ?
C3 O3 Eu1 123.3(3) . . ?
O6 C3 C4 118.0(3) . . ?
O6 C3 O3 123.2(4) . . ?
O3 C3 C4 118.8(3) . . ?
Gd1 O2 H2C 110.3 . . ?
Gd1 O2 H2D 110.4 . . ?
H2C O2 H2D 103.6 . . ?
H5A O5 H5A 116.2 . 2_765 ?
H5A O5 H5B 104.5 2_765 2_765 ?
H5A O5 H5B 40.8 . 2_765 ?
H5A O5 H5B 104.5 . . ?
H5B O5 H5A 40.8 . 2_765 ?
H5B O5 H5B 122.8 . 2_765 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O6 C3 C4 62.8(7) . . . . ?
Gd1 O6 C3 O3 -116.2(5) . . . . ?
Eu1 N1 C1 C2 -43.9(3) . . . 3 ?
Eu1 N1 C4 C3 35.5(4) . . . . ?
Eu1 N1 C2 C1 -40.8(3) . . . 4 ?
Eu1 O3 C3 C4 -8.3(5) . . . . ?
Eu1 O3 C3 O6 170.7(3) . . . . ?
N1 C4 C3 O6 158.9(3) . . . . ?
N1 C4 C3 O3 -22.0(5) . . . . ?
C1 N1 C4 C3 155.5(3) . . . . ?
C1 N1 C2 C1 -163.0(3) . . . 4 ?
C4 N1 C1 C2 -161.5(3) . . . 3 ?
C4 N1 C2 C1 77.2(4) . . . 4 ?
C2 N1 C1 C2 78.6(4) . . . 3 ?
C2 N1 C4 C3 -85.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.92(2)
2 0.08(2)

####################################################################### 
# 
# 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_d8v4600_4mmm_e
_database_code_depnum_ccdc_archive 'CCDC 2198458'
loop_
_audit_author_name
_audit_author_address
'Maria Storm Thomsen'
;University of Copenhagen
Denmark
;
_audit_update_record             
;
2022-08-11 deposited with the CCDC.	2022-09-26 downloaded from the CCDC.
;
_audit_creation_date             2022-05-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C16 H34 Eu0.963 N4 O13 Y, 2.523(Cl), H4 O2, 2(H3.401 O2)'
_chemical_formula_sum            'C16 H44.80 Cl2.52 Eu0.96 N4 O19 Y'
_chemical_formula_weight         921.95
_chemical_absolute_configuration ?
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Y Y -2.7962 3.5667 '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      tetragonal
_space_group_IT_number           97
_space_group_name_H-M_alt        'I 4 2 2'
_space_group_name_Hall           'I 4 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   8.8351(6)
_cell_length_b                   8.8351(6)
_cell_length_c                   41.578(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3245.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9577
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.13
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.333
_exptl_absorpt_coefficient_mu    3.912
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1361 before and 0.1083 after correction.
The Ratio of minimum to maximum transmission is 0.7068.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1853
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 0.00 0.1800
0.00 1.00 0.00 0.1320
0.00 0.00 1.00 0.0120
0.00 0.00 -1.00 0.0170
2.00 0.00 -1.00 0.1510
-2.00 0.00 1.00 0.1530

_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.034
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            80579
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.987
_diffrn_reflns_theta_min         1.959
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.654
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2486
_reflns_number_total             2613
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.726
_refine_diff_density_min         -1.290
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.022(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         2613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0237
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²+4.1084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0554
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.978(13)
 0.022(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Others
 Fixed Sof: H1A(0.5) H1B(0.5) H10A(0.25) H10B(0.25)
4.a Free rotating group:
 O1(H1A,H1B), O12(H12A,H12B)
4.b Rotating group:
 O10(H10A,H10B), O27(H27A,H27B)
4.c Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C28(H28A,H28B), C27(H27C,H27D)
;
_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
Eu1 Eu 1.000000 1.000000 0.61902(2) 0.00423(8) Uani 0.963(2) 4 d S T . . .
Y1 Y 0.500000 0.500000 0.57165(2) 0.00525(13) Uani 1 4 d S T P . .
Cl2 Cl 1.000000 1.000000 0.80368(3) 0.0161(3) Uani 1 4 d S T P . .
O1 O 0.000000 0.500000 0.56398(8) 0.0219(6) Uani 1 2 d GS T P . .
H1A H 0.002365 0.587781 0.573535 0.033 Uiso 0.5 1 d G U P . .
H1B H -0.075054 0.452714 0.573106 0.033 Uiso 0.5 1 d G U P . .
O10 O 1.000000 1.000000 0.56072(9) 0.0164(8) Uani 1 4 d S T P . .
H10A H 1.060088 1.075952 0.552442 0.025 Uiso 0.25 1 d R U P . .
H10B H 0.906195 1.023979 0.552442 0.025 Uiso 0.25 1 d R U P . .
O12 O 0.7170(3) 0.9996(8) 0.75483(6) 0.0335(6) Uani 1 1 d G . . . .
H12A H 0.787321 1.005531 0.769408 0.050 Uiso 1 1 d G U . . .
H12B H 0.656261 1.087845 0.753993 0.050 Uiso 0.70(9) 1 d G U . . .
N7 N 0.8941(3) 0.7876(3) 0.65800(6) 0.0070(5) Uani 1 1 d . . . . .
O26 O 0.6002(3) 0.7033(3) 0.59996(6) 0.0119(5) Uani 1 1 d . . . . .
O27 O 0.2865(3) 0.4394(3) 0.53995(6) 0.0149(5) Uani 1 1 d . . . . .
H27A H 0.199697 0.452766 0.550801 0.022 Uiso 1 1 d R U . . .
H27B H 0.283130 0.340310 0.535044 0.022 Uiso 1 1 d R U . . .
C14 C 1.0191(4) 0.6995(3) 0.67291(7) 0.0085(7) Uani 1 1 d . . . . .
H14A H 1.059530 0.626666 0.656983 0.010 Uiso 1 1 calc R U . . .
H14B H 0.978886 0.640975 0.691335 0.010 Uiso 1 1 calc R U . . .
C28 C 0.7998(4) 0.6859(4) 0.63827(8) 0.0093(6) Uani 1 1 d . . . . .
H28A H 0.726530 0.633493 0.652421 0.011 Uiso 1 1 calc R U . . .
H28B H 0.865499 0.607968 0.628385 0.011 Uiso 1 1 calc R U . . .
O25 O 0.7610(3) 0.8960(3) 0.60249(6) 0.0117(5) Uani 1 1 d . . . . .
C19 C 0.7136(4) 0.7675(3) 0.61185(8) 0.0088(6) Uani 1 1 d . . . . .
C27 C 0.8012(3) 0.8538(3) 0.68446(7) 0.0088(6) Uani 1 1 d . . . . .
H27C H 0.869444 0.893074 0.701410 0.011 Uiso 1 1 calc R U . . .
H27D H 0.738034 0.773232 0.694129 0.011 Uiso 1 1 calc R U . . .
Cl1 Cl 0.8364(7) 1.1636(7) 0.500000 0.0215(13) Uani 0.56(2) 2 d S T . A 1
Cl1A Cl 0.792(3) 1.208(3) 0.500000 0.043(3) Uani 0.20(2) 2 d S T . B 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 O10 2.424(4) . ?
Eu1 N7 2.650(3) . ?
Eu1 N7 2.650(3) 2_775 ?
Eu1 N7 2.650(3) 4_575 ?
Eu1 N7 2.650(3) 3_755 ?
Eu1 O25 2.403(2) . ?
Eu1 O25 2.403(2) 3_755 ?
Eu1 O25 2.403(2) 4_575 ?
Eu1 O25 2.403(2) 2_775 ?
Y1 O26 2.323(2) 2_665 ?
Y1 O26 2.323(2) 4_565 ?
Y1 O26 2.323(2) . ?
Y1 O26 2.323(2) 3_655 ?
Y1 O27 2.362(3) . ?
Y1 O27 2.362(3) 4_565 ?
Y1 O27 2.362(3) 3_655 ?
Y1 O27 2.362(3) 2_665 ?
O1 H1A 0.8717 . ?
O1 H1A 0.87(8) 2_565 ?
O1 H1B 0.87(9) 2_565 ?
O1 H1B 0.8708 . ?
O10 H10A 0.9223 . ?
O10 H10B 0.9221 . ?
O12 H12A 0.8698 . ?
O12 H12B 0.9473 . ?
N7 C14 1.487(4) . ?
N7 C28 1.474(4) . ?
N7 C27 1.492(4) . ?
O26 C19 1.253(4) . ?
O27 H27A 0.8978 . ?
O27 H27B 0.8996 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C27 1.516(4) 3_755 ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C19 1.519(4) . ?
O25 C19 1.271(4) . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?

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
O10 Eu1 N7 127.70(6) . 2_775 ?
O10 Eu1 N7 127.70(6) . 4_575 ?
O10 Eu1 N7 127.70(6) . 3_755 ?
O10 Eu1 N7 127.70(6) . . ?
N7 Eu1 N7 104.60(11) 2_775 . ?
N7 Eu1 N7 104.60(11) 3_755 4_575 ?
N7 Eu1 N7 68.04(6) 3_755 . ?
N7 Eu1 N7 68.04(6) 4_575 . ?
N7 Eu1 N7 68.04(6) 2_775 3_755 ?
N7 Eu1 N7 68.04(6) 2_775 4_575 ?
O25 Eu1 O10 73.39(6) 3_755 . ?
O25 Eu1 O10 73.39(6) 2_775 . ?
O25 Eu1 O10 73.39(6) 4_575 . ?
O25 Eu1 O10 73.39(6) . . ?
O25 Eu1 N7 131.45(8) 3_755 2_775 ?
O25 Eu1 N7 71.80(8) . 4_575 ?
O25 Eu1 N7 66.04(8) 2_775 2_775 ?
O25 Eu1 N7 131.45(8) 4_575 . ?
O25 Eu1 N7 71.80(8) 2_775 3_755 ?
O25 Eu1 N7 131.46(8) . 3_755 ?
O25 Eu1 N7 131.45(8) 2_775 4_575 ?
O25 Eu1 N7 71.80(8) 3_755 . ?
O25 Eu1 N7 66.04(8) . . ?
O25 Eu1 N7 71.80(8) 4_575 2_775 ?
O25 Eu1 N7 139.09(8) 3_755 4_575 ?
O25 Eu1 N7 139.09(8) . 2_775 ?
O25 Eu1 N7 66.04(8) 3_755 3_755 ?
O25 Eu1 N7 66.04(8) 4_575 4_575 ?
O25 Eu1 N7 139.09(8) 2_775 . ?
O25 Eu1 N7 139.09(8) 4_575 3_755 ?
O25 Eu1 O25 85.31(3) 4_575 . ?
O25 Eu1 O25 146.78(12) 3_755 4_575 ?
O25 Eu1 O25 85.31(3) 3_755 . ?
O25 Eu1 O25 85.31(3) 2_775 4_575 ?
O25 Eu1 O25 85.31(3) 2_775 3_755 ?
O25 Eu1 O25 146.78(12) 2_775 . ?
O26 Y1 O26 119.12(13) . 2_665 ?
O26 Y1 O26 119.12(13) 4_565 3_655 ?
O26 Y1 O26 75.13(6) . 3_655 ?
O26 Y1 O26 75.13(6) . 4_565 ?
O26 Y1 O26 75.13(6) 4_565 2_665 ?
O26 Y1 O26 75.13(6) 2_665 3_655 ?
O26 Y1 O27 139.65(9) 4_565 4_565 ?
O26 Y1 O27 144.47(9) . 3_655 ?
O26 Y1 O27 75.61(9) 3_655 . ?
O26 Y1 O27 75.62(9) . 4_565 ?
O26 Y1 O27 78.65(9) 2_665 . ?
O26 Y1 O27 139.65(9) 3_655 3_655 ?
O26 Y1 O27 78.65(9) 3_655 4_565 ?
O26 Y1 O27 75.62(9) 4_565 2_665 ?
O26 Y1 O27 144.47(9) 3_655 2_665 ?
O26 Y1 O27 78.65(9) 4_565 3_655 ?
O26 Y1 O27 144.47(9) 4_565 . ?
O26 Y1 O27 75.62(9) 2_665 3_655 ?
O26 Y1 O27 78.65(9) . 2_665 ?
O26 Y1 O27 139.65(9) . . ?
O26 Y1 O27 139.65(8) 2_665 2_665 ?
O26 Y1 O27 144.47(9) 2_665 4_565 ?
O27 Y1 O27 112.17(13) . 2_665 ?
O27 Y1 O27 112.17(13) 3_655 4_565 ?
O27 Y1 O27 71.86(6) . 3_655 ?
O27 Y1 O27 71.86(6) . 4_565 ?
O27 Y1 O27 71.86(6) 3_655 2_665 ?
O27 Y1 O27 71.86(6) 2_665 4_565 ?
H1A O1 H1A 125.7 . 2_565 ?
H1A O1 H1B 49.9 . 2_565 ?
H1A O1 H1B 104.3 . . ?
H1A O1 H1B 104.3 2_565 2_565 ?
H1B O1 H1A 49.9 . 2_565 ?
H1B O1 H1B 128.3 . 2_565 ?
Eu1 O10 H10A 111.9 . . ?
Eu1 O10 H10B 111.9 . . ?
H10A O10 H10B 102.2 . . ?
H12A O12 H12B 112.3 . . ?
C14 N7 Eu1 111.32(19) . . ?
C14 N7 C27 107.8(2) . . ?
C28 N7 Eu1 106.89(18) . . ?
C28 N7 C14 109.4(2) . . ?
C28 N7 C27 109.8(3) . . ?
C27 N7 Eu1 111.56(17) . . ?
C19 O26 Y1 148.7(2) . . ?
Y1 O27 H27A 111.9 . . ?
Y1 O27 H27B 111.9 . . ?
H27A O27 H27B 102.3 . . ?
N7 C14 H14A 109.3 . . ?
N7 C14 H14B 109.3 . . ?
N7 C14 C27 111.8(2) . 3_755 ?
H14A C14 H14B 107.9 . . ?
C27 C14 H14A 109.3 3_755 . ?
C27 C14 H14B 109.3 3_755 . ?
N7 C28 H28A 108.9 . . ?
N7 C28 H28B 108.9 . . ?
N7 C28 C19 113.4(3) . . ?
H28A C28 H28B 107.7 . . ?
C19 C28 H28A 108.9 . . ?
C19 C28 H28B 108.9 . . ?
C19 O25 Eu1 122.9(2) . . ?
O26 C19 C28 118.1(3) . . ?
O26 C19 O25 123.2(3) . . ?
O25 C19 C28 118.7(3) . . ?
N7 C27 C14 112.5(2) . 4_575 ?
N7 C27 H27C 109.1 . . ?
N7 C27 H27D 109.1 . . ?
C14 C27 H27C 109.1 4_575 . ?
C14 C27 H27D 109.1 4_575 . ?
H27C C27 H27D 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 N7 C14 C27 44.0(3) . . . 3_755 ?
Eu1 N7 C28 C19 -35.3(3) . . . . ?
Eu1 N7 C27 C14 40.9(3) . . . 4_575 ?
Eu1 O25 C19 O26 -169.6(2) . . . . ?
Eu1 O25 C19 C28 9.2(4) . . . . ?
Y1 O26 C19 C28 -62.3(5) . . . . ?
Y1 O26 C19 O25 116.5(4) . . . . ?
N7 C28 C19 O26 -159.9(3) . . . . ?
N7 C28 C19 O25 21.3(4) . . . . ?
C14 N7 C28 C19 -156.0(3) . . . . ?
C14 N7 C27 C14 163.4(3) . . . 4_575 ?
C28 N7 C14 C27 161.9(3) . . . 3_755 ?
C28 N7 C27 C14 -77.4(3) . . . 4_575 ?
C27 N7 C14 C27 -78.7(3) . . . 3_755 ?
C27 N7 C28 C19 85.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.978(13)
2 0.022(13)

