# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
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data_eb1917
_database_code_depnum_ccdc_archive 'CCDC 2057882'
loop_
_audit_author_name
_audit_author_address
'Jordann Wells'
;University of Uppsala
Sweden
;
_audit_update_record             
;
2021-01-21 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;
_audit_creation_date             2020-12-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H35 F Gd N7 O7, 5(H2 O)'
_chemical_formula_sum            'C33 H45 F Gd N7 O12'
_chemical_formula_weight         908.01
_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'
F F 0.0171 0.0103 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.7854(3)
_cell_length_b                   24.3061(6)
_cell_length_c                   14.2062(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.6300(10)
_cell_angle_gamma                90
_cell_volume                     3549.25(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9580
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      30.44
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.593
_shelx_estimated_absorpt_T_min   0.273
_exptl_absorpt_coefficient_mu    1.948
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1366 before and 0.0542 after correction. The Ratio of minimum to maximum transmission is 0.8377. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1844
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            219498
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.605
_diffrn_reflns_theta_min         1.722
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9864
_reflns_number_total             10915
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         10915
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0236
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0243P)²+4.5759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0608
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H,H,H,H,H,H,H,H,H,H,H) groups
2. Restrained distances
 O3S-H3SA = O3S-H3SB
 0.95 with sigma of 0.02
 O5SB-H5SA
 0.95 with sigma of 0.02
 O5SB-H5SC
 0.95 with sigma of 0.02
 H5SD-O5SA
 0.95 with sigma of 0.02
 H5SA-H5SC
 1.5 with sigma of 0.02
 H3SA-O2S
 1.9 with sigma of 0.02
 H2SB-H2SA
 1.5 with sigma of 0.02
 O5SA-H5SC
 0.95 with sigma of 0.02
 O5SA-H5SD
 0.95 with sigma of 0.02
 O5SB-H5SD
 0.95 with sigma of 0.02
 H5SC-H5SD
 1.5 with sigma of 0.02
 H5SD-H5SA
 1.5 with sigma of 0.02
 O1S-H1SA
 0.95 with sigma of 0.02
 O1S-H1SB
 0.95 with sigma of 0.02
 O3S-H3SB
 0.95 with sigma of 0.02
 O3S-H3SA
 0.95 with sigma of 0.02
 O2S-H2SB
 0.95 with sigma of 0.02
 O2S-H2SA
 0.95 with sigma of 0.02
 O4S-H4SB
 0.95 with sigma of 0.02
 O4S-H4SA
 0.95 with sigma of 0.02
 O5SB-H5SB
 0.95 with sigma of 0.02
 H5SA-H5SB
 1.5 with sigma of 0.02
3. Others
 Fixed Sof: O5SB(0.75) O5SA(0.25) H5SA(0.75) H5SC(0.25) H5SD(0.25) H5SB(0.75)
4.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C3(H3A,H3B), C21(H21A,H21B), C20(H20A,H20B), C2(H2A,H2B),
 C11(H11A,H11B), C12(H12A,H12B), C1(H1A,H1B), C10(H10A,H10B), C32(H32A,H32B)
4.b Aromatic/amide H refined with riding coordinates:
 N7(H7), N6(H6), C25(H25), C31(H31), C24(H24), C15(H15), C28(H28), C16(H16),
 C5(H5), C7(H7A), C14(H14), C6(H6A)
4.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C)
;
_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
Gd1 Gd 0.93641(2) 0.78849(2) 0.58666(2) 0.01402(3) Uani 1 1 d . . . . .
F1 F 1.05930(12) 0.83738(5) 0.70844(8) 0.0233(2) Uani 1 1 d . . . . .
O1 O 0.73209(13) 0.73573(6) 0.52157(10) 0.0188(3) Uani 1 1 d . . . . .
O2 O 0.95312(15) 0.72300(6) 0.71484(11) 0.0258(3) Uani 1 1 d . . . . .
O4 O 0.98375(15) 0.69721(6) 0.53381(12) 0.0253(3) Uani 1 1 d . . . . .
O006 O 0.6652(2) 0.53644(8) 0.84974(13) 0.0382(4) Uani 1 1 d . . . . .
O6 O 0.2526(2) 0.46353(7) 0.63665(15) 0.0413(4) Uani 1 1 d . . . . .
N7 N 0.64009(19) 0.58401(8) 0.70818(13) 0.0265(4) Uani 1 1 d . . . . .
H7 H 0.708317 0.604278 0.737926 0.032 Uiso 1 1 calc R . . . .
O5 O 1.13110(19) 0.62956(7) 0.57464(18) 0.0457(5) Uani 1 1 d . . . . .
N5 N 1.15885(16) 0.77277(7) 0.55858(12) 0.0198(3) Uani 1 1 d . . . . .
N2 N 0.78269(16) 0.87835(7) 0.53963(12) 0.0190(3) Uani 1 1 d . . . . .
N3 N 1.03586(15) 0.87006(7) 0.50703(12) 0.0178(3) Uani 1 1 d . . . . .
N1 N 0.81948(15) 0.79707(6) 0.39828(12) 0.0167(3) Uani 1 1 d . . . . .
N6 N 0.62545(16) 0.67526(7) 0.40177(12) 0.0195(3) Uani 1 1 d . . . . .
H6 H 0.603555 0.668834 0.337874 0.023 Uiso 1 1 calc R . . . .
N4 N 0.78548(16) 0.80437(7) 0.69065(12) 0.0204(3) Uani 1 1 d . . . . .
O3 O 0.84266(18) 0.66999(7) 0.78970(14) 0.0387(4) Uani 1 1 d . . . . .
C19 C 0.99693(19) 0.86471(8) 0.39711(14) 0.0213(4) Uani 1 1 d . . . . .
H19A H 1.075970 0.867258 0.375709 0.026 Uiso 1 1 calc R . . . .
H19B H 0.939939 0.896085 0.367419 0.026 Uiso 1 1 calc R . . . .
C25 C 0.4046(2) 0.57485(9) 0.45946(17) 0.0259(4) Uani 1 1 d . . . . .
H25 H 0.326609 0.556124 0.425358 0.031 Uiso 1 1 calc R . . . .
C31 C 0.63315(19) 0.63144(8) 0.55858(14) 0.0209(3) Uani 1 1 d . . . . .
H31 H 0.710294 0.650840 0.592286 0.025 Uiso 1 1 calc R . . . .
C26 C 0.4635(2) 0.56498(8) 0.56103(16) 0.0228(4) Uani 1 1 d . . . . .
C27 C 0.4132(2) 0.52644(8) 0.61800(18) 0.0272(4) Uani 1 1 d . . . . .
C3 C 0.7386(2) 0.89613(9) 0.62401(16) 0.0254(4) Uani 1 1 d . . . . .
H3A H 0.658043 0.918084 0.598508 0.030 Uiso 1 1 calc R . . . .
H3B H 0.805814 0.920318 0.667354 0.030 Uiso 1 1 calc R . . . .
C24 C 0.4590(2) 0.61134(8) 0.40931(15) 0.0232(4) Uani 1 1 d . . . . .
H24 H 0.419205 0.617163 0.340625 0.028 Uiso 1 1 calc R . . . .
C23 C 0.57284(18) 0.64001(8) 0.45902(14) 0.0187(3) Uani 1 1 d . . . . .
C21 C 0.76941(19) 0.74185(8) 0.36451(14) 0.0191(3) Uani 1 1 d . . . . .
H21A H 0.841765 0.717880 0.360322 0.023 Uiso 1 1 calc R . . . .
H21B H 0.705297 0.744276 0.297934 0.023 Uiso 1 1 calc R . . . .
C30 C 0.5781(2) 0.59351(8) 0.60892(15) 0.0217(4) Uani 1 1 d . . . . .
C20 C 0.92602(19) 0.81134(8) 0.35710(14) 0.0206(4) Uani 1 1 d . . . . .
H20A H 0.889626 0.814417 0.284431 0.025 Uiso 1 1 calc R . . . .
H20B H 0.989982 0.780883 0.371415 0.025 Uiso 1 1 calc R . . . .
C29 C 0.6013(2) 0.54489(9) 0.76276(17) 0.0292(5) Uani 1 1 d . . . . .
C17 C 1.2024(2) 0.72086(8) 0.56123(15) 0.0225(4) Uani 1 1 d . . . . .
C2 C 0.66999(19) 0.85844(8) 0.45818(15) 0.0220(4) Uani 1 1 d . . . . .
H2A H 0.606398 0.888734 0.436247 0.026 Uiso 1 1 calc R . . . .
H2B H 0.626700 0.828206 0.482844 0.026 Uiso 1 1 calc R . . . .
C13 C 1.23623(19) 0.81422(9) 0.55106(15) 0.0217(4) Uani 1 1 d . . . . .
C15 C 1.4091(2) 0.75204(11) 0.55513(19) 0.0337(5) Uani 1 1 d . . . . .
H15 H 1.495992 0.745041 0.555821 0.040 Uiso 1 1 calc R . . . .
C28 C 0.4809(2) 0.51683(9) 0.71344(18) 0.0312(5) Uani 1 1 d . . . . .
H28 H 0.448181 0.490636 0.749517 0.037 Uiso 1 1 calc R . . . .
C11 C 0.9892(2) 0.92231(8) 0.53831(16) 0.0226(4) Uani 1 1 d . . . . .
H11A H 1.025552 0.953520 0.510410 0.027 Uiso 1 1 calc R . . . .
H11B H 1.022277 0.925113 0.611189 0.027 Uiso 1 1 calc R . . . .
C16 C 1.3282(2) 0.70874(10) 0.56252(18) 0.0299(5) Uani 1 1 d . . . . .
H16 H 1.358567 0.671832 0.568305 0.036 Uiso 1 1 calc R . . . .
C5 C 0.6253(2) 0.85459(11) 0.73887(17) 0.0314(5) Uani 1 1 d . . . . .
H5 H 0.573907 0.886848 0.733618 0.038 Uiso 1 1 calc R . . . .
C4 C 0.71255(19) 0.84926(9) 0.68458(15) 0.0227(4) Uani 1 1 d . . . . .
C12 C 1.17955(19) 0.87055(8) 0.54980(16) 0.0232(4) Uani 1 1 d . . . . .
H12A H 1.203083 0.885000 0.618099 0.028 Uiso 1 1 calc R . . . .
H12B H 1.217219 0.895458 0.510532 0.028 Uiso 1 1 calc R . . . .
C1 C 0.71051(19) 0.83790(8) 0.37039(14) 0.0214(4) Uani 1 1 d . . . . .
H1A H 0.634374 0.820713 0.321941 0.026 Uiso 1 1 calc R . . . .
H1B H 0.737508 0.869752 0.337810 0.026 Uiso 1 1 calc R . . . .
C22 C 0.70553(17) 0.71748(7) 0.43629(13) 0.0164(3) Uani 1 1 d . . . . .
C18 C 1.0986(2) 0.67812(9) 0.55698(16) 0.0249(4) Uani 1 1 d . . . . .
C8 C 0.7736(2) 0.76288(9) 0.74979(14) 0.0238(4) Uani 1 1 d . . . . .
C10 C 0.8428(2) 0.92698(8) 0.50601(16) 0.0232(4) Uani 1 1 d . . . . .
H10A H 0.817368 0.960978 0.533822 0.028 Uiso 1 1 calc R . . . .
H10B H 0.810011 0.929594 0.433095 0.028 Uiso 1 1 calc R . . . .
C7 C 0.6898(2) 0.76522(12) 0.80591(17) 0.0343(5) Uani 1 1 d . . . . .
H7A H 0.683497 0.735359 0.847379 0.041 Uiso 1 1 calc R . . . .
C32 C 0.2871(3) 0.49792(10) 0.5681(2) 0.0336(5) Uani 1 1 d . . . . .
H32A H 0.217860 0.525563 0.541517 0.040 Uiso 1 1 calc R . . . .
H32B H 0.296048 0.475588 0.512205 0.040 Uiso 1 1 calc R . . . .
C9 C 0.8628(2) 0.71434(9) 0.75269(15) 0.0257(4) Uani 1 1 d . . . . .
C14 C 1.3621(2) 0.80536(10) 0.54676(18) 0.0294(4) Uani 1 1 d . . . . .
H14 H 1.414487 0.835260 0.538286 0.035 Uiso 1 1 calc R . . . .
C6 C 0.6148(2) 0.81197(13) 0.80069(19) 0.0391(6) Uani 1 1 d . . . . .
H6A H 0.556679 0.814797 0.839118 0.047 Uiso 1 1 calc R . . . .
C33 C 0.1372(3) 0.43237(13) 0.5899(3) 0.0511(8) Uani 1 1 d . . . . .
H33A H 0.152325 0.409188 0.537997 0.077 Uiso 1 1 calc GR . . . .
H33B H 0.064873 0.457570 0.560713 0.077 Uiso 1 1 calc GR . . . .
H33C H 0.115816 0.409074 0.639111 0.077 Uiso 1 1 calc GR . . . .
O2S O 0.9726(2) 0.59161(9) 0.68719(19) 0.0554(6) Uani 1 1 d D . . . .
O1S O 1.1893(3) 0.52844(14) 0.7800(2) 0.0779(9) Uani 1 1 d D . . . .
O3S O 0.8448(3) 0.49150(13) 0.6849(3) 0.0885(10) Uani 1 1 d D . . . .
O4S O 0.9112(3) 0.55237(17) 0.9532(4) 0.1104(14) Uani 1 1 d D . . A 1
O5SB O 0.4533(4) 0.9638(2) 0.6374(4) 0.0960(16) Uani 0.75 1 d D . P B 1
O5SA O 0.4122(8) 0.9632(4) 0.5421(8) 0.053(2) Uani 0.25 1 d D . P C 2
H4SA H 0.816(2) 0.5463(18) 0.912(3) 0.079 Uiso 1 1 d DR . . . .
H5SA H 0.496(5) 0.9984(14) 0.658(4) 0.079 Uiso 0.75 1 d DR . P D 1
H5SC H 0.437(15) 0.929(3) 0.576(10) 0.079 Uiso 0.25 1 d DR . P E 2
H1SA H 1.216(4) 0.5035(15) 0.733(3) 0.079 Uiso 1 1 d DR . . . .
H2SA H 0.942(4) 0.6176(13) 0.722(3) 0.079 Uiso 1 1 d DR . . . .
H2SB H 1.008(4) 0.6091(15) 0.643(2) 0.079 Uiso 1 1 d DR . . . .
H1SB H 1.133(4) 0.5003(15) 0.803(3) 0.079 Uiso 1 1 d DR . . . .
H3SA H 0.882(4) 0.5256(10) 0.666(3) 0.079 Uiso 1 1 d DR . . . .
H3SB H 0.913(3) 0.4819(18) 0.7485(19) 0.079 Uiso 1 1 d DR . . . .
H4SB H 0.954(4) 0.5265(15) 0.917(3) 0.079 Uiso 1 1 d DR . . . .
H5SD H 0.373(15) 0.983(5) 0.584(9) 0.079 Uiso 0.25 1 d DR . P F 2
H5SB H 0.393(5) 0.964(2) 0.677(4) 0.079 Uiso 0.75 1 d DR . P G 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 F1 2.1848(11) . ?
Gd1 O1 2.4741(13) . ?
Gd1 O2 2.3839(14) . ?
Gd1 O4 2.4452(15) . ?
Gd1 N5 2.5770(16) . ?
Gd1 N2 2.7008(16) . ?
Gd1 N3 2.6640(16) . ?
Gd1 N1 2.5983(16) . ?
Gd1 N4 2.5374(17) . ?
O1 C22 1.239(2) . ?
O2 C9 1.265(3) . ?
O4 C18 1.269(3) . ?
O006 C29 1.236(3) . ?
O6 C32 1.416(3) . ?
O6 C33 1.436(3) . ?
N7 H7 0.8800 . ?
N7 C30 1.385(3) . ?
N7 C29 1.370(3) . ?
O5 C18 1.235(3) . ?
N5 C17 1.343(3) . ?
N5 C13 1.333(3) . ?
N2 C3 1.482(3) . ?
N2 C2 1.483(3) . ?
N2 C10 1.495(3) . ?
N3 C19 1.495(2) . ?
N3 C11 1.483(2) . ?
N3 C12 1.483(2) . ?
N1 C21 1.472(2) . ?
N1 C20 1.480(2) . ?
N1 C1 1.497(2) . ?
N6 H6 0.8800 . ?
N6 C23 1.413(2) . ?
N6 C22 1.335(2) . ?
N4 C4 1.332(3) . ?
N4 C8 1.344(3) . ?
O3 C9 1.247(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.526(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.410(3) . ?
C25 C24 1.375(3) . ?
C31 H31 0.9500 . ?
C31 C23 1.382(3) . ?
C31 C30 1.404(3) . ?
C26 C27 1.447(3) . ?
C26 C30 1.401(3) . ?
C27 C28 1.352(3) . ?
C27 C32 1.500(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.504(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.403(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.514(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C29 C28 1.446(4) . ?
C17 C16 1.384(3) . ?
C17 C18 1.515(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.525(3) . ?
C13 C12 1.497(3) . ?
C13 C14 1.394(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(4) . ?
C15 C14 1.383(3) . ?
C28 H28 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.509(3) . ?
C16 H16 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.392(3) . ?
C5 C6 1.385(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C8 C7 1.376(3) . ?
C8 C9 1.515(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C7 H7A 0.9500 . ?
C7 C6 1.384(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C14 H14 0.9500 . ?
C6 H6A 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O2S H2SA 0.921(18) . ?
O2S H2SB 0.932(18) . ?
O1S H1SA 1.001(19) . ?
O1S H1SB 1.032(19) . ?
O3S H3SA 0.991(13) . ?
O3S H3SB 1.003(14) . ?
O4S H4SA 1.023(19) . ?
O4S H4SB 1.005(19) . ?
O5SB H5SA 0.961(19) . ?
O5SB H5SB 0.977(19) . ?
O5SA H5SC 0.95(2) . ?
O5SA H5SD 0.953(14) . ?

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
F1 Gd1 O1 146.72(4) . . ?
F1 Gd1 O2 82.59(5) . . ?
F1 Gd1 O4 127.14(5) . . ?
F1 Gd1 N5 80.40(5) . . ?
F1 Gd1 N2 86.31(5) . . ?
F1 Gd1 N3 72.88(5) . . ?
F1 Gd1 N1 139.53(5) . . ?
F1 Gd1 N4 78.37(5) . . ?
O1 Gd1 N5 129.12(5) . . ?
O1 Gd1 N2 85.19(5) . . ?
O1 Gd1 N3 130.90(5) . . ?
O1 Gd1 N1 63.71(5) . . ?
O1 Gd1 N4 68.94(5) . . ?
O2 Gd1 O1 78.00(5) . . ?
O2 Gd1 O4 69.77(5) . . ?
O2 Gd1 N5 99.25(5) . . ?
O2 Gd1 N2 128.88(5) . . ?
O2 Gd1 N3 150.96(5) . . ?
O2 Gd1 N1 137.83(5) . . ?
O2 Gd1 N4 64.55(6) . . ?
O4 Gd1 O1 70.13(5) . . ?
O4 Gd1 N5 61.78(5) . . ?
O4 Gd1 N2 145.84(5) . . ?
O4 Gd1 N3 113.36(5) . . ?
O4 Gd1 N1 80.67(5) . . ?
O4 Gd1 N4 123.18(5) . . ?
N5 Gd1 N2 127.74(5) . . ?
N5 Gd1 N3 62.04(5) . . ?
N5 Gd1 N1 92.10(5) . . ?
N3 Gd1 N2 65.73(5) . . ?
N1 Gd1 N2 67.06(5) . . ?
N1 Gd1 N3 68.60(5) . . ?
N4 Gd1 N5 154.72(5) . . ?
N4 Gd1 N2 64.34(5) . . ?
N4 Gd1 N3 123.08(5) . . ?
N4 Gd1 N1 112.99(5) . . ?
C22 O1 Gd1 117.83(12) . . ?
C9 O2 Gd1 123.09(13) . . ?
C18 O4 Gd1 122.02(13) . . ?
C32 O6 C33 111.4(2) . . ?
C30 N7 H7 118.1 . . ?
C29 N7 H7 118.1 . . ?
C29 N7 C30 123.8(2) . . ?
C17 N5 Gd1 117.95(13) . . ?
C13 N5 Gd1 122.36(13) . . ?
C13 N5 C17 119.37(18) . . ?
C3 N2 Gd1 111.05(12) . . ?
C3 N2 C2 109.78(16) . . ?
C3 N2 C10 107.74(15) . . ?
C2 N2 Gd1 103.06(11) . . ?
C2 N2 C10 109.95(16) . . ?
C10 N2 Gd1 115.17(11) . . ?
C19 N3 Gd1 110.91(11) . . ?
C11 N3 Gd1 107.06(11) . . ?
C11 N3 C19 111.97(15) . . ?
C11 N3 C12 106.12(15) . . ?
C12 N3 Gd1 109.70(11) . . ?
C12 N3 C19 110.89(15) . . ?
C21 N1 Gd1 106.15(11) . . ?
C21 N1 C20 109.69(15) . . ?
C21 N1 C1 109.70(15) . . ?
C20 N1 Gd1 103.48(11) . . ?
C20 N1 C1 112.42(15) . . ?
C1 N1 Gd1 115.03(11) . . ?
C23 N6 H6 117.2 . . ?
C22 N6 H6 117.2 . . ?
C22 N6 C23 125.62(16) . . ?
C4 N4 Gd1 123.85(13) . . ?
C4 N4 C8 119.26(18) . . ?
C8 N4 Gd1 116.72(14) . . ?
N3 C19 H19A 108.7 . . ?
N3 C19 H19B 108.7 . . ?
N3 C19 C20 114.44(15) . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.61(19) . . ?
C23 C31 H31 120.7 . . ?
C23 C31 C30 118.67(18) . . ?
C30 C31 H31 120.7 . . ?
C25 C26 C27 123.6(2) . . ?
C30 C26 C25 118.07(18) . . ?
C30 C26 C27 118.3(2) . . ?
C26 C27 C32 118.3(2) . . ?
C28 C27 C26 119.5(2) . . ?
C28 C27 C32 122.1(2) . . ?
N2 C3 H3A 108.8 . . ?
N2 C3 H3B 108.8 . . ?
N2 C3 C4 113.78(16) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C25 C24 H24 119.8 . . ?
C25 C24 C23 120.35(19) . . ?
C23 C24 H24 119.8 . . ?
C31 C23 N6 122.26(17) . . ?
C31 C23 C24 120.63(18) . . ?
C24 C23 N6 117.03(17) . . ?
N1 C21 H21A 109.8 . . ?
N1 C21 H21B 109.8 . . ?
N1 C21 C22 109.52(15) . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
N7 C30 C31 118.70(19) . . ?
N7 C30 C26 119.64(18) . . ?
C26 C30 C31 121.65(19) . . ?
N1 C20 C19 114.43(15) . . ?
N1 C20 H20A 108.7 . . ?
N1 C20 H20B 108.7 . . ?
C19 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
O006 C29 N7 120.5(2) . . ?
O006 C29 C28 123.6(2) . . ?
N7 C29 C28 115.9(2) . . ?
N5 C17 C16 122.2(2) . . ?
N5 C17 C18 113.31(17) . . ?
C16 C17 C18 124.37(19) . . ?
N2 C2 H2A 109.2 . . ?
N2 C2 H2B 109.2 . . ?
N2 C2 C1 112.01(16) . . ?
H2A C2 H2B 107.9 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
N5 C13 C12 115.39(17) . . ?
N5 C13 C14 121.9(2) . . ?
C14 C13 C12 122.69(19) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.6(2) . . ?
C27 C28 C29 122.5(2) . . ?
C27 C28 H28 118.7 . . ?
C29 C28 H28 118.7 . . ?
N3 C11 H11A 109.0 . . ?
N3 C11 H11B 109.0 . . ?
N3 C11 C10 113.08(16) . . ?
H11A C11 H11B 107.8 . . ?
C10 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
C17 C16 C15 118.2(2) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C6 C5 C4 118.7(2) . . ?
N4 C4 C3 116.63(17) . . ?
N4 C4 C5 121.7(2) . . ?
C5 C4 C3 121.4(2) . . ?
N3 C12 C13 111.70(16) . . ?
N3 C12 H12A 109.3 . . ?
N3 C12 H12B 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
N1 C1 C2 113.39(15) . . ?
N1 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
O1 C22 N6 124.49(17) . . ?
O1 C22 C21 120.05(16) . . ?
N6 C22 C21 115.41(16) . . ?
O4 C18 C17 114.26(18) . . ?
O5 C18 O4 126.6(2) . . ?
O5 C18 C17 119.1(2) . . ?
N4 C8 C7 122.4(2) . . ?
N4 C8 C9 114.92(18) . . ?
C7 C8 C9 122.7(2) . . ?
N2 C10 C11 111.02(16) . . ?
N2 C10 H10A 109.4 . . ?
N2 C10 H10B 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C8 C7 H7A 120.7 . . ?
C8 C7 C6 118.6(2) . . ?
C6 C7 H7A 120.7 . . ?
O6 C32 C27 109.7(2) . . ?
O6 C32 H32A 109.7 . . ?
O6 C32 H32B 109.7 . . ?
C27 C32 H32A 109.7 . . ?
C27 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
O2 C9 C8 115.05(18) . . ?
O3 C9 O2 125.3(2) . . ?
O3 C9 C8 119.6(2) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 C13 118.5(2) . . ?
C15 C14 H14 120.8 . . ?
C5 C6 H6A 120.3 . . ?
C7 C6 C5 119.3(2) . . ?
C7 C6 H6A 120.3 . . ?
O6 C33 H33A 109.5 . . ?
O6 C33 H33B 109.5 . . ?
O6 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H2SA O2S H2SB 110(2) . . ?
H1SA O1S H1SB 97(3) . . ?
H3SA O3S H3SB 101(3) . . ?
H4SA O4S H4SB 99(3) . . ?
H5SA O5SB H5SB 100(2) . . ?
H5SC O5SA H5SD 103(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Diffusion of glyme in aqueous solution'
####################################################################### 
# 
# 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_eb2003
_database_code_depnum_ccdc_archive 'CCDC 2057885'
loop_
_audit_author_name
_audit_author_address
'Jordann Wells'
;University of Uppsala
Sweden
;
_audit_update_record             
;
2021-01-21 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;
_audit_creation_date             2020-12-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_PLAT411_eb2003              
;
PROBLEM: Short Inter H...H Contact  H2SA     ..H19B     .       1.90 Ang.  
RESPONSE: Contact with disordered lattice solvent molecule.
;
_vrf_PLAT413_eb2003              
;
PROBLEM: Short Inter XH3 .. XHn     H5       ..H1SA     .       1.97 Ang.  
RESPONSE: Contact with disordered lattice solvent molecule.
;
_vrf_PLAT415_eb2003              
;
PROBLEM: Short Inter D-H..H-X       H3SB     ..H11A     .       1.90 Ang.  
RESPONSE: Contact with lattice water molecule.
;
_vrf_PLAT420_eb2003              
;
PROBLEM: D-H Without Acceptor       O3S      --H3SB     .     Please Check 
RESPONSE: Lattice water molecule.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H33 Cl2 F Gd N7 O7, 3.5(H2 O), C2 H5 O'
_chemical_formula_sum            'C35 H45 Cl2 F Gd N7 O11.50'
_chemical_formula_weight         994.93
_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'
F F 0.0171 0.0103 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P21/c
_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                   12.146(2)
_cell_length_b                   23.647(5)
_cell_length_c                   14.793(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.504(3)
_cell_angle_gamma                90
_cell_volume                     3896.5(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5101
_cell_measurement_temperature    170
_cell_measurement_theta_max      24.48
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.871
_shelx_estimated_absorpt_T_min   0.555
_exptl_absorpt_coefficient_mu    1.914
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0943 before and 0.0418 after correction. The Ratio of minimum to maximum transmission is 0.8184. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2012
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.074
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27817
_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         27.102
_diffrn_reflns_theta_min         1.722
_diffrn_ambient_temperature      170
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6353
_reflns_number_total             8591
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.547
_refine_diff_density_min         -1.584
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         8591
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.068
_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+9.2272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1176
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H,H) groups, All O(H,H,H,H,H) groups
2. Restrained distances
 C2S-C2S_$1
 1.5 with sigma of 0.02
 H2SD-H2SC
 1.5 with sigma of 0.02
 H3SB-H3SA
 1.5 with sigma of 0.02
 O3S-H3SA = O3S-H3SB
 0.95 with sigma of 0.02
 O2S-H2SD = O2S-H2SC
 0.95 with sigma of 0.02
 O4SA-H4SA
 0.95 with sigma of 0.02
 O4SA-H4SC
 0.95 with sigma of 0.02
 H4SA-H4SC
 1.5 with sigma of 0.02
 O5S-H5S = O4SB-H5S
 0.95 with sigma of 0.02
 O5S-H5SA
 0.95 with sigma of 0.02
 H5S-H5SA
 1.5 with sigma of 0.02
 O4SB-H4SB
 0.95 with sigma of 0.02
 H4SB-H5S
 1.5 with sigma of 0.02
 O1S-C2S = O1S-C1S
 1.5 with sigma of 0.02
 H1SA-H5 \\sim H5-H1SB
 with sigma of 0.02
 O1S-C1S \\sim O1S-C2S
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1S \\sim C1S \\sim C2S: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
4. Rigid body (RIGU) restrains
 O1S, C1S, C2S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O5S(0.5) O4SB(0.5) O4SA(0.5) H4SA(0.5) H4SC(0.5) H5SA(0.5) H4SB(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C20(H20A,H20B), C19(H19A,H19B), C10(H10A,H10B), C21(H21A,
 H21B), C2(H2A,H2B), C12(H12A,H12B), C3(H3A,H3B), C1(H1A,H1B), C32(H32A,H32B),
 C2S(H2SA,H2SB)
6.b Aromatic/amide H refined with riding coordinates:
 N6(H6), N7(H7), C24(H24), C30(H30), C7(H7A), C27(H27), C31(H31), C5(H5),
 C16(H16), C14(H14)
6.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C1S(H1SA,H1SB,H1SC)
;
_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
Gd1 Gd 0.80279(2) 0.79388(2) 0.40127(2) 0.02115(9) Uani 1 1 d . . . . .
Cl1 Cl 1.40085(16) 0.74313(9) 0.45107(14) 0.0526(5) Uani 1 1 d . . . . .
Cl2 Cl 0.17435(15) 0.82713(11) 0.16913(15) 0.0699(7) Uani 1 1 d . . . . .
F1 F 0.8074(3) 0.84636(13) 0.2819(2) 0.0304(7) Uani 1 1 d . . . . .
O1 O 0.6878(3) 0.73760(16) 0.4724(3) 0.0258(8) Uani 1 1 d . . . . .
O4 O 0.6933(3) 0.73068(16) 0.2675(3) 0.0280(9) Uani 1 1 d . . . . .
O6 O 0.2866(4) 0.55468(19) 0.1437(3) 0.0431(11) Uani 1 1 d . . . . .
O5 O 0.5287(4) 0.67772(18) 0.1996(3) 0.0387(10) Uani 1 1 d . . . . .
N5 N 0.5774(4) 0.81298(18) 0.3094(3) 0.0223(9) Uani 1 1 d . . . . .
O2 O 0.8841(4) 0.69764(16) 0.4363(3) 0.0348(10) Uani 1 1 d . . . . .
N2 N 0.9636(4) 0.8773(2) 0.4818(3) 0.0287(11) Uani 1 1 d . . . . .
N1 N 0.8751(4) 0.79890(19) 0.5922(3) 0.0258(10) Uani 1 1 d . . . . .
O7 O 0.1467(4) 0.46816(19) 0.3810(4) 0.0496(12) Uani 1 1 d . . . . .
N6 N 0.7057(4) 0.6724(2) 0.5910(3) 0.0279(11) Uani 1 1 d . . . . .
H6 H 0.748285 0.663246 0.652899 0.033 Uiso 1 1 calc R . . . .
N4 N 1.0229(4) 0.7770(2) 0.4222(3) 0.0297(11) Uani 1 1 d . . . . .
N3 N 0.7155(4) 0.88458(19) 0.4623(3) 0.0271(10) Uani 1 1 d . . . . .
O3 O 0.9872(5) 0.6298(2) 0.3989(4) 0.0554(13) Uani 1 1 d . . . . .
O3S O 0.9635(5) 0.5424(2) 0.2628(3) 0.0554(13) Uani 1 1 d D . . . .
N7 N 0.4134(4) 0.5923(2) 0.2886(3) 0.0327(11) Uani 1 1 d . . . . .
H7 H 0.446073 0.612994 0.256452 0.039 Uiso 1 1 calc R . . . .
O2S O 0.7186(5) 0.5982(2) 0.3028(4) 0.0632(15) Uani 1 1 d D . . . .
C23 C 0.6045(5) 0.6380(2) 0.5390(4) 0.0247(12) Uani 1 1 d . . . . .
C22 C 0.7427(5) 0.7168(2) 0.5563(4) 0.0248(12) Uani 1 1 d . . . . .
C17 C 0.5091(5) 0.7711(2) 0.2502(4) 0.0266(12) Uani 1 1 d . . . . .
C8 C 1.0615(6) 0.7239(3) 0.4209(4) 0.0309(13) Uani 1 1 d . . . . .
C29 C 0.4068(5) 0.5671(2) 0.4439(4) 0.0291(13) Uani 1 1 d . . . . .
C11 C 0.7983(6) 0.9344(2) 0.4951(5) 0.0345(14) Uani 1 1 d . . . . .
H11A H 0.836440 0.935400 0.567980 0.041 Uiso 1 1 calc R . . . .
H11B H 0.751829 0.969698 0.471879 0.041 Uiso 1 1 calc R . . . .
C25 C 0.4604(5) 0.5974(2) 0.3903(4) 0.0285(13) Uani 1 1 d . . . . .
C20 C 0.8051(5) 0.8394(3) 0.6274(4) 0.0313(13) Uani 1 1 d . . . . .
H20A H 0.857530 0.871677 0.660383 0.038 Uiso 1 1 calc R . . . .
H20B H 0.782994 0.819980 0.677060 0.038 Uiso 1 1 calc R . . . .
C18 C 0.5821(6) 0.7226(2) 0.2369(4) 0.0269(13) Uani 1 1 d . . . . .
C24 C 0.5594(5) 0.6325(2) 0.4375(4) 0.0287(13) Uani 1 1 d . . . . .
H24 H 0.595311 0.652261 0.400317 0.034 Uiso 1 1 calc R . . . .
C19 C 0.6918(5) 0.8620(2) 0.5465(4) 0.0282(13) Uani 1 1 d . . . . .
H19A H 0.631627 0.831279 0.522857 0.034 Uiso 1 1 calc R . . . .
H19B H 0.657888 0.892401 0.573634 0.034 Uiso 1 1 calc R . . . .
C28 C 0.3049(5) 0.5315(2) 0.3893(4) 0.0332(14) Uani 1 1 d . . . . .
C13 C 0.5216(5) 0.8583(2) 0.3252(4) 0.0274(12) Uani 1 1 d . . . . .
C10 C 0.8943(6) 0.9305(2) 0.4543(5) 0.0362(15) Uani 1 1 d . . . . .
H10A H 0.856022 0.933400 0.381512 0.043 Uiso 1 1 calc R . . . .
H10B H 0.949997 0.962901 0.479124 0.043 Uiso 1 1 calc R . . . .
C21 C 0.8631(5) 0.7405(3) 0.6240(4) 0.0297(13) Uani 1 1 d . . . . .
H21A H 0.869073 0.740919 0.692773 0.036 Uiso 1 1 calc R . . . .
H21B H 0.928476 0.716436 0.621468 0.036 Uiso 1 1 calc R . . . .
C4 C 1.1004(5) 0.8200(3) 0.4326(4) 0.0321(13) Uani 1 1 d . . . . .
C9 C 0.9701(6) 0.6792(3) 0.4181(4) 0.0348(14) Uani 1 1 d . . . . .
C2 C 1.0284(6) 0.8705(3) 0.5916(4) 0.0368(15) Uani 1 1 d . . . . .
H2A H 1.003721 0.901528 0.624480 0.044 Uiso 1 1 calc R . . . .
H2B H 1.115716 0.874356 0.609418 0.044 Uiso 1 1 calc R . . . .
C30 C 0.4564(5) 0.5735(2) 0.5474(4) 0.0329(14) Uani 1 1 d . . . . .
H30 H 0.421927 0.553565 0.585531 0.040 Uiso 1 1 calc R . . . .
C12 C 0.6021(5) 0.9054(2) 0.3845(4) 0.0312(13) Uani 1 1 d . . . . .
H12A H 0.621501 0.930556 0.339477 0.037 Uiso 1 1 calc R . . . .
H12B H 0.558166 0.928012 0.415685 0.037 Uiso 1 1 calc R . . . .
C7 C 1.1763(6) 0.7112(3) 0.4270(4) 0.0375(15) Uani 1 1 d . . . . .
H7A H 1.200334 0.673365 0.423557 0.045 Uiso 1 1 calc R . . . .
C27 C 0.2668(5) 0.5268(2) 0.2905(4) 0.0337(14) Uani 1 1 d . . . . .
H27 H 0.201793 0.502021 0.256454 0.040 Uiso 1 1 calc R . . . .
C26 C 0.3208(5) 0.5578(2) 0.2345(4) 0.0331(14) Uani 1 1 d . . . . .
C31 C 0.5529(5) 0.6078(2) 0.5936(4) 0.0304(13) Uani 1 1 d . . . . .
H31 H 0.585403 0.611241 0.663383 0.037 Uiso 1 1 calc R . . . .
C3 C 1.0491(5) 0.8780(2) 0.4327(4) 0.0316(13) Uani 1 1 d . . . . .
H3A H 1.115214 0.904715 0.467587 0.038 Uiso 1 1 calc R . . . .
H3B H 1.007241 0.891321 0.363975 0.038 Uiso 1 1 calc R . . . .
C5 C 1.2166(6) 0.8116(3) 0.4414(5) 0.0394(15) Uani 1 1 d . . . . .
H5 H 1.269654 0.842497 0.449348 0.047 Uiso 1 1 calc DR . . . .
C16 C 0.3860(5) 0.7736(3) 0.2061(4) 0.0366(15) Uani 1 1 d . . . . .
H16 H 0.340567 0.743709 0.165330 0.044 Uiso 1 1 calc R . . . .
C6 C 1.2535(6) 0.7559(3) 0.4382(5) 0.0418(16) Uani 1 1 d . . . . .
C14 C 0.3976(6) 0.8645(3) 0.2829(4) 0.0412(16) Uani 1 1 d . . . . .
H14 H 0.359975 0.897223 0.294703 0.049 Uiso 1 1 calc R . . . .
C1 C 1.0049(5) 0.8143(3) 0.6305(4) 0.0328(14) Uani 1 1 d . . . . .
H1A H 1.048839 0.784182 0.612295 0.039 Uiso 1 1 calc R . . . .
H1B H 1.037148 0.816073 0.703364 0.039 Uiso 1 1 calc R . . . .
C32 C 0.2461(6) 0.4994(3) 0.4466(5) 0.0415(16) Uani 1 1 d . . . . .
H32A H 0.305085 0.473372 0.493712 0.050 Uiso 1 1 calc R . . . .
H32B H 0.218794 0.526313 0.484629 0.050 Uiso 1 1 calc R . . . .
C15 C 0.3304(5) 0.8210(3) 0.2229(5) 0.0427(17) Uani 1 1 d . . . . .
C33 C 0.0915(7) 0.4348(3) 0.4330(6) 0.061(2) Uani 1 1 d . . . . .
H33A H 0.021318 0.415101 0.385418 0.092 Uiso 1 1 calc GR . . . .
H33B H 0.066203 0.459606 0.474275 0.092 Uiso 1 1 calc GR . . . .
H33C H 0.149342 0.407017 0.474708 0.092 Uiso 1 1 calc GR . . . .
H3SA H 1.029(5) 0.517(3) 0.291(5) 0.092 Uiso 1 1 d DR . . . .
H2SC H 0.792(4) 0.617(3) 0.333(5) 0.092 Uiso 1 1 d DR . . . .
H3SB H 0.937(7) 0.536(3) 0.1937(16) 0.092 Uiso 1 1 d DR . . . .
H2SD H 0.710(7) 0.588(4) 0.239(3) 0.092 Uiso 1 1 d DR . . . .
O1S O 1.3693(15) 0.9484(6) 0.4820(13) 0.237(7) Uani 1 1 d D U . . .
C1S C 1.4103(13) 0.9045(6) 0.5447(11) 0.147(6) Uani 1 1 d D U . . .
H1SA H 1.433176 0.873479 0.511695 0.220 Uiso 1 1 calc DGR . . . .
H1SB H 1.347163 0.891509 0.565247 0.220 Uiso 1 1 calc DGR . . . .
H1SC H 1.480482 0.916446 0.602794 0.220 Uiso 1 1 calc GR . . . .
C2S C 1.4355(7) 0.9951(6) 0.4586(10) 0.151(6) Uani 1 1 d D U . . .
H2SA H 1.388469 1.030484 0.449190 0.182 Uiso 1 1 calc R . . . .
H2SB H 1.442849 0.986503 0.395768 0.182 Uiso 1 1 calc R . . . .
O5S O 0.7404(11) 0.4945(5) 0.2259(12) 0.094(5) Uani 0.5 1 d D . P A 1
O4SB O 0.6432(17) 0.4918(6) 0.3008(13) 0.114(6) Uani 0.5 1 d D . P B 2
O4SA O 0.7882(14) 0.4568(6) 0.1932(10) 0.083(4) Uani 0.5 1 d D . P C 2
H4SA H 0.812(19) 0.493(3) 0.179(16) 0.124 Uiso 0.5 1 d DR . P D 2
H4SC H 0.820(18) 0.431(6) 0.161(14) 0.124 Uiso 0.5 1 d DR . P E 2
H5S H 0.701(7) 0.490(5) 0.270(6) 0.124 Uiso 1 1 d DR . . . .
H5SA H 0.822(3) 0.499(9) 0.267(7) 0.124 Uiso 0.5 1 d DR . P F 1
H4SB H 0.615(16) 0.530(3) 0.286(15) 0.124 Uiso 0.5 1 d DR . P G 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
Gd1 F1 2.177(3) . ?
Gd1 O1 2.450(4) . ?
Gd1 O4 2.412(4) . ?
Gd1 N5 2.565(4) . ?
Gd1 O2 2.452(4) . ?
Gd1 N2 2.696(4) . ?
Gd1 N1 2.604(4) . ?
Gd1 N4 2.597(5) . ?
Gd1 N3 2.702(5) . ?
Cl1 C6 1.750(7) . ?
Cl2 C15 1.744(6) . ?
O1 C22 1.252(6) . ?
O4 C18 1.257(7) . ?
O6 C26 1.239(7) . ?
O5 C18 1.251(6) . ?
N5 C17 1.363(7) . ?
N5 C13 1.338(7) . ?
O2 C9 1.256(8) . ?
N2 C10 1.478(8) . ?
N2 C2 1.505(7) . ?
N2 C3 1.485(7) . ?
N1 C20 1.504(7) . ?
N1 C21 1.485(7) . ?
N1 C1 1.492(7) . ?
O7 C32 1.418(7) . ?
O7 C33 1.441(8) . ?
N6 C23 1.417(7) . ?
N6 C22 1.324(7) . ?
N4 C8 1.343(7) . ?
N4 C4 1.352(8) . ?
N3 C11 1.498(7) . ?
N3 C19 1.486(7) . ?
N3 C12 1.482(7) . ?
O3 C9 1.240(7) . ?
N7 C25 1.385(7) . ?
N7 C26 1.361(7) . ?
C23 C24 1.384(7) . ?
C23 C31 1.400(8) . ?
C22 C21 1.512(7) . ?
C17 C18 1.509(8) . ?
C17 C16 1.374(8) . ?
C8 C9 1.521(9) . ?
C8 C7 1.393(9) . ?
C29 C25 1.406(8) . ?
C29 C28 1.446(8) . ?
C29 C30 1.413(8) . ?
C11 C10 1.515(9) . ?
C25 C24 1.396(8) . ?
C20 C19 1.515(8) . ?
C28 C27 1.350(8) . ?
C28 C32 1.512(9) . ?
C13 C12 1.510(8) . ?
C13 C14 1.389(8) . ?
C4 C3 1.506(8) . ?
C4 C5 1.379(9) . ?
C2 C1 1.520(8) . ?
C30 C31 1.365(8) . ?
C7 C6 1.378(9) . ?
C27 C26 1.447(9) . ?
C5 C6 1.397(10) . ?
C16 C15 1.382(9) . ?
C14 C15 1.390(9) . ?
O1S C1S 1.349(12) . ?
O1S C2S 1.486(12) . ?
C2S C2S 1.575(16) 3_876 ?

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
F1 Gd1 O1 149.48(12) . . ?
F1 Gd1 O4 82.63(12) . . ?
F1 Gd1 N5 80.63(13) . . ?
F1 Gd1 O2 124.18(14) . . ?
F1 Gd1 N2 72.10(13) . . ?
F1 Gd1 N1 138.32(13) . . ?
F1 Gd1 N4 79.98(13) . . ?
F1 Gd1 N3 87.63(13) . . ?
O1 Gd1 N5 69.65(13) . . ?
O1 Gd1 O2 69.88(14) . . ?
O1 Gd1 N2 130.12(13) . . ?
O1 Gd1 N1 64.04(13) . . ?
O1 Gd1 N4 127.00(13) . . ?
O1 Gd1 N3 85.45(13) . . ?
O4 Gd1 O1 78.12(13) . . ?
O4 Gd1 N5 63.37(13) . . ?
O4 Gd1 O2 69.03(13) . . ?
O4 Gd1 N2 151.73(14) . . ?
O4 Gd1 N1 139.04(14) . . ?
O4 Gd1 N4 101.93(14) . . ?
O4 Gd1 N3 127.18(13) . . ?
N5 Gd1 N2 122.50(14) . . ?
N5 Gd1 N1 113.18(14) . . ?
N5 Gd1 N4 157.05(14) . . ?
N5 Gd1 N3 63.83(14) . . ?
O2 Gd1 N5 122.01(14) . . ?
O2 Gd1 N2 115.21(14) . . ?
O2 Gd1 N1 83.12(15) . . ?
O2 Gd1 N4 61.54(14) . . ?
O2 Gd1 N3 147.64(14) . . ?
N2 Gd1 N3 65.38(14) . . ?
N1 Gd1 N2 67.43(14) . . ?
N1 Gd1 N3 67.01(14) . . ?
N4 Gd1 N2 61.96(15) . . ?
N4 Gd1 N1 89.55(14) . . ?
N4 Gd1 N3 127.22(14) . . ?
C22 O1 Gd1 118.0(3) . . ?
C18 O4 Gd1 123.5(3) . . ?
C17 N5 Gd1 117.3(3) . . ?
C13 N5 Gd1 123.8(4) . . ?
C13 N5 C17 118.3(5) . . ?
C9 O2 Gd1 125.2(4) . . ?
C10 N2 Gd1 105.6(3) . . ?
C10 N2 C2 112.5(5) . . ?
C10 N2 C3 106.8(4) . . ?
C2 N2 Gd1 111.9(3) . . ?
C3 N2 Gd1 108.5(3) . . ?
C3 N2 C2 111.2(4) . . ?
C20 N1 Gd1 114.3(3) . . ?
C21 N1 Gd1 105.6(3) . . ?
C21 N1 C20 109.9(4) . . ?
C21 N1 C1 109.2(4) . . ?
C1 N1 Gd1 105.7(3) . . ?
C1 N1 C20 111.7(4) . . ?
C32 O7 C33 111.8(5) . . ?
C22 N6 C23 126.8(5) . . ?
C8 N4 Gd1 119.3(4) . . ?
C8 N4 C4 118.3(5) . . ?
C4 N4 Gd1 122.3(4) . . ?
C11 N3 Gd1 115.5(3) . . ?
C19 N3 Gd1 103.2(3) . . ?
C19 N3 C11 109.9(4) . . ?
C12 N3 Gd1 111.8(3) . . ?
C12 N3 C11 106.7(4) . . ?
C12 N3 C19 109.8(5) . . ?
C26 N7 C25 125.3(5) . . ?
C24 C23 N6 121.8(5) . . ?
C24 C23 C31 120.2(5) . . ?
C31 C23 N6 118.0(5) . . ?
O1 C22 N6 124.5(5) . . ?
O1 C22 C21 120.2(5) . . ?
N6 C22 C21 115.2(5) . . ?
N5 C17 C18 113.5(5) . . ?
N5 C17 C16 122.8(5) . . ?
C16 C17 C18 123.8(5) . . ?
N4 C8 C9 113.3(5) . . ?
N4 C8 C7 123.0(6) . . ?
C7 C8 C9 123.6(6) . . ?
C25 C29 C28 117.9(5) . . ?
C25 C29 C30 117.6(5) . . ?
C30 C29 C28 124.5(5) . . ?
N3 C11 C10 110.4(5) . . ?
N7 C25 C29 119.0(5) . . ?
N7 C25 C24 119.6(5) . . ?
C24 C25 C29 121.4(5) . . ?
N1 C20 C19 114.3(4) . . ?
O4 C18 C17 116.1(5) . . ?
O5 C18 O4 125.6(5) . . ?
O5 C18 C17 118.3(5) . . ?
C23 C24 C25 119.2(5) . . ?
N3 C19 C20 111.8(5) . . ?
C29 C28 C32 118.0(5) . . ?
C27 C28 C29 120.0(6) . . ?
C27 C28 C32 122.0(5) . . ?
N5 C13 C12 115.9(5) . . ?
N5 C13 C14 122.6(5) . . ?
C14 C13 C12 121.3(5) . . ?
N2 C10 C11 112.7(5) . . ?
N1 C21 C22 109.0(4) . . ?
N4 C4 C3 114.5(5) . . ?
N4 C4 C5 122.8(6) . . ?
C5 C4 C3 122.6(6) . . ?
O2 C9 C8 114.4(5) . . ?
O3 C9 O2 127.4(6) . . ?
O3 C9 C8 118.3(6) . . ?
N2 C2 C1 113.9(4) . . ?
C31 C30 C29 121.1(5) . . ?
N3 C12 C13 113.1(4) . . ?
C6 C7 C8 117.3(6) . . ?
C28 C27 C26 122.7(5) . . ?
O6 C26 N7 121.0(6) . . ?
O6 C26 C27 123.9(6) . . ?
N7 C26 C27 115.1(5) . . ?
C30 C31 C23 120.5(5) . . ?
N2 C3 C4 111.2(5) . . ?
C4 C5 C6 117.5(6) . . ?
C17 C16 C15 117.9(6) . . ?
C7 C6 Cl1 119.9(5) . . ?
C7 C6 C5 121.0(6) . . ?
C5 C6 Cl1 119.1(5) . . ?
C13 C14 C15 117.7(6) . . ?
N1 C1 C2 113.5(5) . . ?
O7 C32 C28 110.0(5) . . ?
C16 C15 Cl2 120.4(5) . . ?
C16 C15 C14 120.7(6) . . ?
C14 C15 Cl2 119.0(5) . . ?
C1S O1S C2S 130.3(17) . . ?
O1S C2S C2S 113.0(17) . 3_876 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dimethoxyethane diffusion into aqueous solution'
####################################################################### 
# 
# 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_eb2007
_database_code_depnum_ccdc_archive 'CCDC 2057886'
loop_
_audit_author_name
_audit_author_address
'Jordann Wells'
;University of Uppsala
Sweden
;
_audit_update_record             
;
2021-02-23 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;
_audit_creation_date             2020-12-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_PLAT972_eb2007              
;
PROBLEM: Check Calcd Resid. Dens.  0.92A   From C9             -2.55 eA-3  
RESPONSE: Fourier truncation error.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C33 H33 Cl2.5 Eu N7 O7.5, 1.5(H2 O), 0.5(Cl), H1.5 O, 1.5(O)'
_chemical_formula_sum            'C33 H37.50 Cl3 Eu N7 O11.50'
_chemical_formula_weight         974.51
_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'

_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        P21/c
_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                   12.126(4)
_cell_length_b                   23.598(7)
_cell_length_c                   14.735(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.684(5)
_cell_angle_gamma                90
_cell_volume                     3861(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6011
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      22.69
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.702
_shelx_estimated_absorpt_T_min   0.395
_exptl_absorpt_coefficient_mu    1.901
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1436 before and 0.0714 after correction. The Ratio of minimum to maximum transmission is 0.8433. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1962
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1213
_diffrn_reflns_av_unetI/netI     0.0919
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43327
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.061
_diffrn_reflns_theta_min         1.738
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5340
_reflns_number_total             7600
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.910
_refine_diff_density_min         -2.253
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         7600
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0726
_refine_ls_restrained_S_all      1.082
_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)+(0.0354P)²+34.9160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1457
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups, All O(H,H,H,H) groups
2. Shared sites
{Cl0A, O1S}
3. Restrained distances
 O5SA-H5SB
 0.95 with sigma of 0.02
 O5SA-H5SA
 0.95 with sigma of 0.02
 H5SB-H5SA
 1.5 with sigma of 0.02
 O3SB-H3SA
 0.95 with sigma of 0.02
 O2SA-H2SA = O2SA-H2SB
 0.95 with sigma of 0.02
 H2SB-H2SA
 1.5 with sigma of 0.02
 O3SB-H3SB
 0.95 with sigma of 0.02
 H3SA-H3SB
 1.5 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C9) = Uanis(C18)
Uanis(Cl1) = Uanis(Cl2)
Uanis(Cl0A) = Uanis(O1S)
5. Others
 Fixed Sof: Cl1A(0.5) O3SB(0.5) O3SA(0.5) O4SA(0.5) O2SA(0.5) O2SB(0.5)
 O5SB(0.5) H3SA(0.5) H2SA(0.5) H2SB(0.5) Cl0A(0.5) O1S(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C1(H1A,H1B), C2(H2A,H2B), C12(H12A,H12B), C3(H3A,H3B),
 C20(H20A,H20B), C10(H10A,H10B), C19(H19A,H19B), C32(H32A,H32B), C11(H11A,H11B)
6.b Aromatic/amide H refined with riding coordinates:
 N6(H6), N7(H7), C31(H31), C16(H16), C24(H24), C25(H25), C28(H28), C7(H7A),
 C5(H5), C14(H14)
6.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C)
;
_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 0.80310(4) 0.29341(2) 0.40098(3) 0.02268(13) Uani 1 1 d . . . . .
Cl2 Cl 1.4034(2) 0.24409(15) 0.4537(2) 0.0622(6) Uani 1 1 d . . . . .
Cl1 Cl 0.1735(2) 0.32867(15) 0.1714(2) 0.0622(6) Uani 1 1 d . . . . .
O1 O 0.6883(5) 0.2364(2) 0.4720(4) 0.0271(13) Uani 1 1 d . . . . .
O2 O 0.6906(5) 0.2311(2) 0.2659(4) 0.0300(14) Uani 1 1 d . . . . .
O3 O 0.5241(6) 0.1784(3) 0.2001(4) 0.0369(15) Uani 1 1 d . . . . .
O4 O 0.8854(6) 0.1966(3) 0.4336(4) 0.0393(16) Uani 1 1 d . . . . .
N6 N 0.7057(6) 0.1718(3) 0.5904(5) 0.0261(16) Uani 1 1 d . . . . .
H6 H 0.748759 0.162941 0.652694 0.031 Uiso 1 1 calc R . . . .
O7 O 0.1456(6) -0.0317(3) 0.3827(5) 0.052(2) Uani 1 1 d . . . . .
N4 N 0.5760(6) 0.3130(3) 0.3096(5) 0.0243(16) Uani 1 1 d . . . . .
N1 N 0.8762(6) 0.2976(3) 0.5927(4) 0.0280(16) Uani 1 1 d . . . . .
O6 O 0.2825(6) 0.0537(3) 0.1441(4) 0.0439(17) Uani 1 1 d . . . . .
N5 N 1.0259(6) 0.2765(3) 0.4245(5) 0.0304(18) Uani 1 1 d . . . . .
N3 N 0.9650(6) 0.3769(3) 0.4839(5) 0.0305(17) Uani 1 1 d . . . . .
O5 O 0.9932(7) 0.1300(3) 0.4006(6) 0.056(2) Uani 1 1 d . . . . .
N7 N 0.4111(7) 0.0919(3) 0.2885(5) 0.0343(18) Uani 1 1 d . . . . .
H7 H 0.442914 0.112643 0.255522 0.041 Uiso 1 1 calc R . . . .
N2 N 0.7158(6) 0.3843(3) 0.4634(5) 0.0285(17) Uani 1 1 d . . . . .
C9 C 0.5802(8) 0.2224(4) 0.2373(6) 0.0289(14) Uani 1 1 d . . . . .
C22 C 0.7438(7) 0.2157(3) 0.5557(6) 0.0252(19) Uani 1 1 d . . . . .
C23 C 0.6046(7) 0.1373(3) 0.5400(6) 0.0253(19) Uani 1 1 d . . . . .
C4 C 0.5216(8) 0.3585(4) 0.3257(6) 0.030(2) Uani 1 1 d . . . . .
C21 C 0.8640(7) 0.2399(4) 0.6225(6) 0.029(2) Uani 1 1 d . . . . .
H21A H 0.871309 0.239752 0.691883 0.035 Uiso 1 1 calc R . . . .
H21B H 0.929339 0.216009 0.618980 0.035 Uiso 1 1 calc R . . . .
C31 C 0.5581(8) 0.1319(4) 0.4384(6) 0.030(2) Uani 1 1 d . . . . .
H31 H 0.593202 0.151764 0.400644 0.036 Uiso 1 1 calc R . . . .
C17 C 1.0651(8) 0.2241(4) 0.4228(6) 0.036(2) Uani 1 1 d . . . . .
C1 C 0.8048(7) 0.3374(4) 0.6283(6) 0.033(2) Uani 1 1 d . . . . .
H1A H 0.781656 0.317195 0.676911 0.039 Uiso 1 1 calc R . . . .
H1B H 0.856989 0.369609 0.663155 0.039 Uiso 1 1 calc R . . . .
C8 C 0.5084(8) 0.2708(4) 0.2504(6) 0.029(2) Uani 1 1 d . . . . .
C13 C 1.1022(8) 0.3201(4) 0.4353(6) 0.032(2) Uani 1 1 d . . . . .
C15 C 1.2557(9) 0.2562(5) 0.4407(6) 0.039(2) Uani 1 1 d . . . . .
C16 C 1.1791(8) 0.2123(4) 0.4288(6) 0.038(2) Uani 1 1 d . . . . .
H16 H 1.203256 0.174412 0.424669 0.046 Uiso 1 1 calc R . . . .
C30 C 0.4591(8) 0.0969(4) 0.3919(6) 0.033(2) Uani 1 1 d . . . . .
C24 C 0.5536(8) 0.1074(4) 0.5942(6) 0.034(2) Uani 1 1 d . . . . .
H24 H 0.587105 0.110919 0.664295 0.041 Uiso 1 1 calc R . . . .
C18 C 0.9736(8) 0.1784(4) 0.4183(6) 0.0289(14) Uani 1 1 d . . . . .
C27 C 0.3034(9) 0.0308(4) 0.3911(7) 0.037(2) Uani 1 1 d . . . . .
C2 C 0.6926(8) 0.3604(4) 0.5470(6) 0.034(2) Uani 1 1 d . . . . .
H2A H 0.632564 0.329547 0.521831 0.041 Uiso 1 1 calc R . . . .
H2B H 0.657763 0.390247 0.574650 0.041 Uiso 1 1 calc R . . . .
C26 C 0.4044(8) 0.0669(4) 0.4442(6) 0.032(2) Uani 1 1 d . . . . .
C12 C 1.0514(8) 0.3777(4) 0.4358(6) 0.034(2) Uani 1 1 d . . . . .
H12A H 1.117741 0.404298 0.471726 0.040 Uiso 1 1 calc R . . . .
H12B H 1.010022 0.391382 0.366838 0.040 Uiso 1 1 calc R . . . .
C3 C 0.6014(8) 0.4054(4) 0.3852(7) 0.037(2) Uani 1 1 d . . . . .
H3A H 0.620544 0.430830 0.340028 0.045 Uiso 1 1 calc R . . . .
H3B H 0.557432 0.427872 0.416650 0.045 Uiso 1 1 calc R . . . .
C29 C 0.3181(8) 0.0569(4) 0.2363(7) 0.035(2) Uani 1 1 d . . . . .
C20 C 1.0061(7) 0.3125(4) 0.6312(6) 0.036(2) Uani 1 1 d . . . . .
H20A H 1.049443 0.282622 0.611581 0.043 Uiso 1 1 calc R . . . .
H20B H 1.039224 0.313539 0.704519 0.043 Uiso 1 1 calc R . . . .
C6 C 0.3305(8) 0.3213(5) 0.2246(6) 0.044(3) Uani 1 1 d . . . . .
C10 C 0.7990(9) 0.4337(4) 0.4966(7) 0.037(2) Uani 1 1 d . . . . .
H10A H 0.835893 0.434860 0.569980 0.045 Uiso 1 1 calc R . . . .
H10B H 0.752740 0.469094 0.472626 0.045 Uiso 1 1 calc R . . . .
C25 C 0.4565(8) 0.0732(4) 0.5493(7) 0.035(2) Uani 1 1 d . . . . .
H25 H 0.423069 0.053295 0.588372 0.042 Uiso 1 1 calc R . . . .
C28 C 0.2647(8) 0.0263(4) 0.2918(7) 0.034(2) Uani 1 1 d . . . . .
H28 H 0.199172 0.001625 0.257360 0.041 Uiso 1 1 calc R . . . .
C19 C 1.0285(8) 0.3688(4) 0.5936(6) 0.040(2) Uani 1 1 d . . . . .
H19A H 1.002985 0.399313 0.627154 0.049 Uiso 1 1 calc R . . . .
H19B H 1.116157 0.373103 0.612457 0.049 Uiso 1 1 calc R . . . .
C7 C 0.3848(8) 0.2742(4) 0.2085(7) 0.040(2) Uani 1 1 d . . . . .
H7A H 0.337976 0.244103 0.168831 0.048 Uiso 1 1 calc R . . . .
C32 C 0.2453(9) 0.0000(4) 0.4473(7) 0.045(3) Uani 1 1 d . . . . .
H32A H 0.304460 -0.025867 0.495346 0.054 Uiso 1 1 calc R . . . .
H32B H 0.218098 0.027357 0.484876 0.054 Uiso 1 1 calc R . . . .
C5 C 0.3982(9) 0.3645(5) 0.2842(7) 0.045(3) Uani 1 1 d . . . . .
H5 H 0.360784 0.397350 0.296239 0.054 Uiso 1 1 calc R . . . .
C11 C 0.8972(9) 0.4302(4) 0.4584(7) 0.043(3) Uani 1 1 d . . . . .
H11A H 0.860680 0.434323 0.385349 0.052 Uiso 1 1 calc R . . . .
H11B H 0.953726 0.462148 0.485942 0.052 Uiso 1 1 calc R . . . .
C14 C 1.2187(9) 0.3113(4) 0.4442(7) 0.043(3) Uani 1 1 d . . . . .
H14 H 1.272002 0.342312 0.452618 0.052 Uiso 1 1 calc R . . . .
C33 C 0.0911(11) -0.0647(5) 0.4344(9) 0.067(4) Uani 1 1 d . . . . .
H33A H 0.017082 -0.082044 0.386729 0.100 Uiso 1 1 calc GR . . . .
H33B H 0.071704 -0.040268 0.479786 0.100 Uiso 1 1 calc GR . . . .
H33C H 0.146991 -0.094445 0.472294 0.100 Uiso 1 1 calc GR . . . .
O5SA O 0.7200(8) 0.4009(3) 0.8039(6) 0.064(2) Uani 1 1 d D . . . .
H5SA H 0.647(5) 0.381(4) 0.774(9) 0.096 Uiso 1 1 d DR . . . .
H5SB H 0.780(6) 0.373(3) 0.831(9) 0.096 Uiso 1 1 d DR . . . .
Cl1A Cl 0.9626(7) 0.4584(3) 0.7643(5) 0.083(2) Uani 0.5 1 d . . P A 2
O3SB O 0.3687(16) 0.0611(8) -0.0025(12) 0.063(5) Uani 0.5 1 d D . P B 2
O3SA O 0.4151(17) 0.0928(8) 0.0450(15) 0.067(5) Uani 0.5 1 d . . P C 1
O4SA O 0.4260(15) -0.0004(7) -0.0531(14) 0.071(5) Uani 0.5 1 d . . P D -1
O2SA O 0.7404(17) 0.5045(8) 0.7368(17) 0.092(7) Uani 0.5 1 d D . P E 1
O2SB O 0.789(2) 0.5423(9) 0.6905(14) 0.091(7) Uani 0.5 1 d . . P F 2
O5SB O 0.643(2) 0.5070(8) 0.7985(15) 0.103(8) Uani 0.5 1 d . . P G 2
H3SA H 0.433(18) 0.039(13) -0.004(15) 0.155 Uiso 0.5 1 d DR . P H 2
H2SA H 0.680(16) 0.496(15) 0.673(10) 0.155 Uiso 0.5 1 d DR . P I 1
H2SB H 0.814(12) 0.494(16) 0.73(2) 0.155 Uiso 0.5 1 d DR . P J 1
H3SB H 0.391(18) 0.069(8) 0.066(4) 0.155 Uiso 1 1 d DR . . . .
Cl0A Cl 0.8082(4) 0.3468(2) 0.2824(3) 0.0676(13) Uani 0.5 1 d . . P K 3
O1S O 0.8082(4) 0.3468(2) 0.2824(3) 0.0676(13) Uani 0.5 1 d . . P K 4


_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 2.452(6) . ?
Eu1 O2 2.409(5) . ?
Eu1 O4 2.462(6) . ?
Eu1 N4 2.575(7) . ?
Eu1 N1 2.601(6) . ?
Eu1 N5 2.612(7) . ?
Eu1 N3 2.702(7) . ?
Eu1 N2 2.711(7) . ?
Eu1 Cl0A 2.175(5) . ?
Eu1 O1S 2.175(5) . ?
Cl2 C15 1.745(10) . ?
Cl1 C6 1.751(9) . ?
O1 C22 1.244(9) . ?
O2 C9 1.248(10) . ?
O3 C9 1.241(10) . ?
O4 C18 1.254(11) . ?
N6 C22 1.318(10) . ?
N6 C23 1.409(10) . ?
O7 C32 1.414(11) . ?
O7 C33 1.425(12) . ?
N4 C4 1.332(11) . ?
N4 C8 1.360(10) . ?
N1 C21 1.458(11) . ?
N1 C1 1.507(11) . ?
N1 C20 1.485(10) . ?
O6 C29 1.252(10) . ?
N5 C17 1.330(11) . ?
N5 C13 1.349(11) . ?
N3 C12 1.482(11) . ?
N3 C19 1.497(10) . ?
N3 C11 1.466(12) . ?
O5 C18 1.217(11) . ?
N7 C30 1.400(10) . ?
N7 C29 1.361(11) . ?
N2 C2 1.481(11) . ?
N2 C3 1.488(11) . ?
N2 C10 1.489(11) . ?
C9 C8 1.494(12) . ?
C22 C21 1.505(11) . ?
C23 C31 1.377(11) . ?
C23 C24 1.383(12) . ?
C4 C3 1.499(12) . ?
C4 C5 1.378(12) . ?
C31 C30 1.390(12) . ?
C17 C16 1.377(13) . ?
C17 C18 1.529(13) . ?
C1 C2 1.507(12) . ?
C8 C7 1.375(12) . ?
C13 C12 1.494(13) . ?
C13 C14 1.381(13) . ?
C15 C16 1.355(14) . ?
C15 C14 1.385(14) . ?
C30 C26 1.394(13) . ?
C24 C25 1.361(12) . ?
C27 C26 1.438(12) . ?
C27 C28 1.350(13) . ?
C27 C32 1.476(13) . ?
C26 C25 1.427(12) . ?
C29 C28 1.426(13) . ?
C20 C19 1.506(13) . ?
C6 C7 1.361(14) . ?
C6 C5 1.380(14) . ?
C10 C11 1.511(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu1 O4 70.3(2) . . ?
O1 Eu1 N4 69.55(19) . . ?
O1 Eu1 N1 64.02(19) . . ?
O1 Eu1 N5 126.4(2) . . ?
O1 Eu1 N3 129.86(19) . . ?
O1 Eu1 N2 85.6(2) . . ?
O2 Eu1 O1 77.74(19) . . ?
O2 Eu1 O4 69.25(19) . . ?
O2 Eu1 N4 63.0(2) . . ?
O2 Eu1 N1 138.9(2) . . ?
O2 Eu1 N5 103.2(2) . . ?
O2 Eu1 N3 152.4(2) . . ?
O2 Eu1 N2 126.5(2) . . ?
O4 Eu1 N4 122.2(2) . . ?
O4 Eu1 N1 83.6(2) . . ?
O4 Eu1 N5 61.1(2) . . ?
O4 Eu1 N3 115.1(2) . . ?
O4 Eu1 N2 148.3(2) . . ?
N4 Eu1 N1 112.8(2) . . ?
N4 Eu1 N5 158.2(2) . . ?
N4 Eu1 N3 122.4(2) . . ?
N4 Eu1 N2 63.5(2) . . ?
N1 Eu1 N5 88.8(2) . . ?
N1 Eu1 N3 67.2(2) . . ?
N1 Eu1 N2 67.1(2) . . ?
N5 Eu1 N3 61.7(2) . . ?
N5 Eu1 N2 126.8(2) . . ?
N3 Eu1 N2 65.3(2) . . ?
Cl0A Eu1 O1 149.87(17) . . ?
Cl0A Eu1 O2 83.04(19) . . ?
Cl0A Eu1 O4 123.7(2) . . ?
Cl0A Eu1 N4 81.1(2) . . ?
Cl0A Eu1 N1 138.0(2) . . ?
Cl0A Eu1 N5 80.4(2) . . ?
Cl0A Eu1 N3 72.01(19) . . ?
Cl0A Eu1 N2 87.4(2) . . ?
O1S Eu1 O1 149.87(17) . . ?
O1S Eu1 O2 83.04(19) . . ?
O1S Eu1 O4 123.7(2) . . ?
O1S Eu1 N4 81.1(2) . . ?
O1S Eu1 N1 138.0(2) . . ?
O1S Eu1 N5 80.4(2) . . ?
O1S Eu1 N3 72.01(19) . . ?
O1S Eu1 N2 87.4(2) . . ?
C22 O1 Eu1 117.7(5) . . ?
C9 O2 Eu1 123.7(5) . . ?
C18 O4 Eu1 126.1(6) . . ?
C22 N6 C23 128.1(7) . . ?
C32 O7 C33 112.6(8) . . ?
C4 N4 Eu1 123.6(5) . . ?
C4 N4 C8 119.4(7) . . ?
C8 N4 Eu1 116.5(5) . . ?
C21 N1 Eu1 105.0(5) . . ?
C21 N1 C1 109.6(7) . . ?
C21 N1 C20 109.0(7) . . ?
C1 N1 Eu1 114.2(5) . . ?
C20 N1 Eu1 105.7(5) . . ?
C20 N1 C1 112.9(7) . . ?
C17 N5 Eu1 119.9(6) . . ?
C17 N5 C13 118.5(8) . . ?
C13 N5 Eu1 121.5(6) . . ?
C12 N3 Eu1 108.5(5) . . ?
C12 N3 C19 111.2(7) . . ?
C19 N3 Eu1 111.2(5) . . ?
C11 N3 Eu1 106.2(5) . . ?
C11 N3 C12 107.3(7) . . ?
C11 N3 C19 112.2(7) . . ?
C29 N7 C30 123.6(8) . . ?
C2 N2 Eu1 102.2(5) . . ?
C2 N2 C3 110.0(7) . . ?
C2 N2 C10 110.8(7) . . ?
C3 N2 Eu1 111.8(5) . . ?
C3 N2 C10 106.9(7) . . ?
C10 N2 Eu1 115.2(5) . . ?
O2 C9 C8 115.6(8) . . ?
O3 C9 O2 127.6(9) . . ?
O3 C9 C8 116.8(8) . . ?
O1 C22 N6 124.0(7) . . ?
O1 C22 C21 119.7(7) . . ?
N6 C22 C21 116.3(7) . . ?
C31 C23 N6 121.1(8) . . ?
C31 C23 C24 119.8(8) . . ?
C24 C23 N6 119.1(7) . . ?
N4 C4 C3 116.7(8) . . ?
N4 C4 C5 122.1(8) . . ?
C5 C4 C3 121.0(8) . . ?
N1 C21 C22 110.3(6) . . ?
C23 C31 C30 119.2(8) . . ?
N5 C17 C16 123.0(9) . . ?
N5 C17 C18 113.5(8) . . ?
C16 C17 C18 123.5(9) . . ?
C2 C1 N1 114.1(7) . . ?
N4 C8 C9 114.2(7) . . ?
N4 C8 C7 120.8(9) . . ?
C7 C8 C9 125.0(8) . . ?
N5 C13 C12 115.4(8) . . ?
N5 C13 C14 121.7(9) . . ?
C14 C13 C12 122.9(8) . . ?
C16 C15 Cl2 120.6(8) . . ?
C16 C15 C14 120.5(9) . . ?
C14 C15 Cl2 118.9(8) . . ?
C15 C16 C17 118.2(10) . . ?
C31 C30 N7 119.0(8) . . ?
C31 C30 C26 122.5(8) . . ?
C26 C30 N7 118.5(8) . . ?
C25 C24 C23 121.5(8) . . ?
O4 C18 C17 114.1(8) . . ?
O5 C18 O4 127.9(9) . . ?
O5 C18 C17 118.1(9) . . ?
C26 C27 C32 118.7(8) . . ?
C28 C27 C26 119.1(9) . . ?
C28 C27 C32 122.2(9) . . ?
N2 C2 C1 112.7(7) . . ?
C30 C26 C27 119.4(8) . . ?
C30 C26 C25 116.5(8) . . ?
C25 C26 C27 124.1(9) . . ?
N3 C12 C13 111.3(7) . . ?
N2 C3 C4 112.8(7) . . ?
O6 C29 N7 119.8(9) . . ?
O6 C29 C28 123.6(8) . . ?
N7 C29 C28 116.7(8) . . ?
N1 C20 C19 112.8(7) . . ?
C7 C6 Cl1 121.2(8) . . ?
C7 C6 C5 120.5(8) . . ?
C5 C6 Cl1 118.2(8) . . ?
N2 C10 C11 111.5(7) . . ?
C24 C25 C26 120.5(8) . . ?
C27 C28 C29 122.7(9) . . ?
N3 C19 C20 114.7(7) . . ?
C6 C7 C8 119.1(9) . . ?
O7 C32 C27 110.8(8) . . ?
C4 C5 C6 118.0(9) . . ?
N3 C11 C10 113.3(8) . . ?
C13 C14 C15 118.1(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_eb2002
_database_code_depnum_ccdc_archive 'CCDC 2057884'
loop_
_audit_author_name
_audit_author_address
'Jordann Wells'
;University of Uppsala
Sweden
;
_audit_update_record             
;
2021-01-21 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;
_audit_creation_date             2020-12-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_PLAT306_eb2002              
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O4S Check 
RESPONSE: Lattice water molecules. Adding H atoms leads to unstable refinement.
;
_vrf_PLAT430_eb2002              
;
PROBLEM: Short Inter D...A Contact  O3SA     ..O3       .       2.75 Ang.  
RESPONSE: Short contact with lattice water molecule.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C35 H33 Cl0.5 F6 N7 O7.5 Tb, 0.5(Cl), 3(O), 0.5(H O)'
_chemical_formula_sum            'C35 H33.50 Cl F6 N7 O11 Tb'
_chemical_formula_weight         1036.56
_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'
F F 0.0171 0.0103 '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        P21/c
_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                   13.0772(4)
_cell_length_b                   22.4559(7)
_cell_length_c                   15.1582(5)
_cell_angle_alpha                90
_cell_angle_beta                 113.661(2)
_cell_angle_gamma                90
_cell_volume                     4077.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7612
_cell_measurement_temperature    170
_cell_measurement_theta_max      30.543
_cell_measurement_theta_min      2.333
_shelx_estimated_absorpt_T_max   0.876
_shelx_estimated_absorpt_T_min   0.740
_exptl_absorpt_coefficient_mu    1.894
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1653 before and 0.0681 after correction. The Ratio of minimum to maximum transmission is 0.8270. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2066
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.072
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1209
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            48003
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.712
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_min         1.700
_diffrn_ambient_temperature      170.0
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4901
_reflns_number_total             6946
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.860
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         6946
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.060
_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)+(0.0467P)²+11.3546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1178
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O5S-H5S
 0.95 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O2SA: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O2SA \\sim O2SB: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
4. Rigid body (RIGU) restrains
 O2SA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2SB, O2SA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: Cl1(0.5) Cl2(0.5) O3SA(0.7) O5S(0.5) O2SA(0.65) O1S(0.5) O3SB(0.3)
 H5S(0.5) O2SB(0.35)
6.a Secondary CH2 refined with riding coordinates:
 C00N(H00A,H00B), C00X(H00C,H00D), C13(H13A,H13B), C12(H12A,H12B), C2(H2A,H2B),
  C3(H3A,H3B), C1(H1A,H1B), C32(H32A,H32B), C11(H11A,H11B), C21(H21A,H21B)
6.b Aromatic/amide H refined with riding coordinates:
 N6(H6), N7(H7), C24(H24), C31(H31), C17(H17), C7(H7A), C30(H30), C5(H5),
 C15(H15), C27(H27)
6.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C)
;
_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
Tb1 Tb 0.21485(3) 0.79703(2) 0.09657(3) 0.02754(12) Uani 1 1 d . . . . .
Cl1 Cl 0.2051(13) 0.8636(5) 0.2216(9) 0.071(3) Uani 0.5 1 d . . P A 1
O2 O 0.1403(4) 0.6974(2) 0.0557(4) 0.0381(12) Uani 1 1 d . . . . .
O1 O 0.3241(4) 0.7388(2) 0.0282(3) 0.0302(11) Uani 1 1 d . . . . .
F2 F -0.3539(4) 0.7011(3) 0.0135(4) 0.0678(16) Uani 1 1 d . . . . .
O3 O 0.0689(5) 0.6255(2) 0.1139(4) 0.0510(15) Uani 1 1 d . . . . .
F4 F 0.8219(4) 0.7800(2) 0.3729(4) 0.0686(16) Uani 1 1 d . . . . .
F1 F -0.3624(5) 0.7828(3) 0.0818(5) 0.0781(18) Uani 1 1 d . . . . .
F5 F 0.8187(4) 0.8455(3) 0.2713(4) 0.0815(19) Uani 1 1 d . . . . .
F3 F -0.2866(4) 0.7065(3) 0.1668(4) 0.0734(16) Uani 1 1 d . . . . .
F6 F 0.8035(4) 0.8715(3) 0.4003(4) 0.0704(16) Uani 1 1 d . . . . .
O5 O 0.4617(5) 0.6718(2) 0.2915(4) 0.0504(15) Uani 1 1 d . . . . .
N3 N 0.2957(4) 0.8921(3) 0.0421(4) 0.0293(14) Uani 1 1 d . . . . .
N5 N 0.4197(5) 0.8158(3) 0.1901(4) 0.0301(14) Uani 1 1 d . . . . .
N6 N 0.3125(5) 0.6711(3) -0.0859(4) 0.0344(15) Uani 1 1 d . . . . .
H6 H 0.273428 0.661450 -0.146512 0.041 Uiso 1 1 calc R . . . .
O4 O 0.3080(4) 0.7295(2) 0.2255(4) 0.0361(12) Uani 1 1 d . . . . .
N1 N 0.1506(4) 0.8027(3) -0.0878(4) 0.0308(14) Uani 1 1 d . . . . .
N2 N 0.0656(5) 0.8829(3) 0.0208(5) 0.0361(15) Uani 1 1 d . . . . .
O6 O 0.7272(5) 0.5660(3) 0.3495(5) 0.0606(17) Uani 1 1 d . . . . .
N7 N 0.5939(5) 0.5945(3) 0.2064(5) 0.0434(17) Uani 1 1 d . . . . .
H7 H 0.559423 0.613148 0.237764 0.052 Uiso 1 1 calc R . . . .
N4 N 0.0162(5) 0.7783(3) 0.0817(4) 0.0306(14) Uani 1 1 d . . . . .
C00N C 0.3208(6) 0.8687(3) -0.0388(5) 0.0325(18) Uani 1 1 d . . . . .
H00A H 0.376401 0.836252 -0.014963 0.039 Uiso 1 1 calc R . . . .
H00B H 0.353834 0.900898 -0.063702 0.039 Uiso 1 1 calc R . . . .
C29 C 0.5989(6) 0.5662(3) 0.0561(6) 0.0374(19) Uani 1 1 d . . . . .
O7 O 0.8532(5) 0.4732(3) 0.1171(5) 0.070(2) Uani 1 1 d . . . . .
C8 C -0.0111(6) 0.7223(3) 0.0916(5) 0.0305(18) Uani 1 1 d . . . . .
C24 C 0.4523(6) 0.6324(3) 0.0631(5) 0.0331(18) Uani 1 1 d . . . . .
H24 H 0.419502 0.652979 0.099914 0.040 Uiso 1 1 calc R . . . .
C31 C 0.4549(7) 0.6037(3) -0.0900(6) 0.0395(19) Uani 1 1 d . . . . .
H31 H 0.422719 0.606045 -0.158367 0.047 Uiso 1 1 calc R . . . .
C17 C 0.5946(7) 0.7752(4) 0.2937(5) 0.039(2) Uani 1 1 d . . . . .
H17 H 0.635873 0.743479 0.333747 0.047 Uiso 1 1 calc R . . . .
C25 C 0.5474(6) 0.5976(3) 0.1081(5) 0.0357(19) Uani 1 1 d . . . . .
C23 C 0.4067(6) 0.6363(3) -0.0360(6) 0.0352(18) Uani 1 1 d . . . . .
C16 C 0.6477(6) 0.8254(4) 0.2817(5) 0.039(2) Uani 1 1 d . . . . .
C00X C 0.2169(6) 0.8455(3) -0.1196(5) 0.0358(19) Uani 1 1 d . . . . .
H00C H 0.168609 0.879681 -0.152029 0.043 Uiso 1 1 calc R . . . .
H00D H 0.238754 0.825458 -0.167623 0.043 Uiso 1 1 calc R . . . .
C10 C 0.0736(6) 0.6759(4) 0.0885(5) 0.0325(18) Uani 1 1 d . . . . .
C13 C 0.3989(6) 0.9137(3) 0.1207(5) 0.0355(18) Uani 1 1 d . . . . .
H13A H 0.378607 0.939562 0.164098 0.043 Uiso 1 1 calc R . . . .
H13B H 0.441515 0.938204 0.092784 0.043 Uiso 1 1 calc R . . . .
C12 C 0.2178(6) 0.9441(3) 0.0092(6) 0.041(2) Uani 1 1 d . . . . .
H12A H 0.183028 0.945053 -0.062116 0.049 Uiso 1 1 calc R . . . .
H12B H 0.260358 0.981493 0.031925 0.049 Uiso 1 1 calc R . . . .
C7 C -0.1112(6) 0.7078(4) 0.0972(5) 0.0380(19) Uani 1 1 d . . . . .
H7A H -0.127287 0.667684 0.107026 0.046 Uiso 1 1 calc R . . . .
C2 C 0.0072(6) 0.8763(3) -0.0854(6) 0.042(2) Uani 1 1 d . . . . .
H2A H 0.029983 0.909377 -0.116708 0.051 Uiso 1 1 calc R . . . .
H2B H -0.074168 0.879760 -0.103595 0.051 Uiso 1 1 calc R . . . .
C30 C 0.5475(7) 0.5690(3) -0.0446(6) 0.042(2) Uani 1 1 d . . . . .
H30 H 0.577149 0.546470 -0.081966 0.051 Uiso 1 1 calc R . . . .
C3 C -0.0165(7) 0.8832(3) 0.0659(6) 0.042(2) Uani 1 1 d . . . . .
H3A H -0.081404 0.908046 0.026624 0.050 Uiso 1 1 calc R . . . .
H3B H 0.018326 0.901397 0.130744 0.050 Uiso 1 1 calc R . . . .
C28 C 0.6991(7) 0.5333(3) 0.1087(7) 0.043(2) Uani 1 1 d . . . . .
C14 C 0.4718(6) 0.8640(4) 0.1783(5) 0.0357(19) Uani 1 1 d . . . . .
C6 C -0.1862(7) 0.7518(4) 0.0884(6) 0.041(2) Uani 1 1 d . . . . .
C5 C -0.1591(7) 0.8102(3) 0.0760(6) 0.039(2) Uani 1 1 d . . . . .
H5 H -0.210715 0.841567 0.068495 0.047 Uiso 1 1 calc R . . . .
C15 C 0.5881(6) 0.8712(4) 0.2246(5) 0.0363(19) Uani 1 1 d . . . . .
H15 H 0.623888 0.906391 0.216600 0.044 Uiso 1 1 calc R . . . .
C18 C 0.4813(6) 0.7718(3) 0.2469(5) 0.0314(17) Uani 1 1 d . . . . .
C1 C 0.0307(6) 0.8173(3) -0.1242(5) 0.0341(18) Uani 1 1 d . . . . .
H1A H -0.008482 0.784883 -0.106094 0.041 Uiso 1 1 calc R . . . .
H1B H -0.000065 0.819232 -0.195356 0.041 Uiso 1 1 calc R . . . .
C32 C 0.7556(7) 0.5016(4) 0.0541(6) 0.048(2) Uani 1 1 d . . . . .
H32A H 0.704086 0.471678 0.010895 0.057 Uiso 1 1 calc R . . . .
H32B H 0.774632 0.530523 0.013695 0.057 Uiso 1 1 calc R . . . .
C22 C 0.2753(6) 0.7172(3) -0.0522(5) 0.0303(18) Uani 1 1 d . . . . .
C27 C 0.7406(7) 0.5330(4) 0.2040(7) 0.052(2) Uani 1 1 d . . . . .
H27 H 0.806899 0.511051 0.237942 0.063 Uiso 1 1 calc R . . . .
C4 C -0.0562(6) 0.8219(3) 0.0749(6) 0.0357(19) Uani 1 1 d . . . . .
C26 C 0.6890(7) 0.5649(4) 0.2590(7) 0.051(2) Uani 1 1 d . . . . .
C11 C 0.1281(7) 0.9402(3) 0.0472(7) 0.047(2) Uani 1 1 d . . . . .
H11A H 0.162400 0.944076 0.118172 0.056 Uiso 1 1 calc R . . . .
H11B H 0.075226 0.973645 0.020996 0.056 Uiso 1 1 calc R . . . .
C9 C -0.2967(8) 0.7362(4) 0.0877(7) 0.054(2) Uani 1 1 d . . . . .
C19 C 0.7732(7) 0.8307(5) 0.3308(6) 0.052(2) Uani 1 1 d . . . . .
C21 C 0.1650(6) 0.7417(3) -0.1179(5) 0.0365(19) Uani 1 1 d . . . . .
H21A H 0.160308 0.742471 -0.184729 0.044 Uiso 1 1 calc R . . . .
H21B H 0.104461 0.715734 -0.116475 0.044 Uiso 1 1 calc R . . . .
C33 C 0.9032(9) 0.4382(5) 0.0660(9) 0.082(4) Uani 1 1 d . . . . .
H33A H 0.911412 0.462398 0.015503 0.124 Uiso 1 1 calc GR . . . .
H33B H 0.855639 0.403716 0.036769 0.124 Uiso 1 1 calc GR . . . .
H33C H 0.976863 0.424352 0.110927 0.124 Uiso 1 1 calc GR . . . .
C20 C 0.4134(7) 0.7193(3) 0.2564(5) 0.0348(19) Uani 1 1 d . . . . .
Cl2 Cl 0.2970(6) 0.5826(3) 0.1910(6) 0.107(2) Uani 0.5 1 d . . P B 2
O4S O 0.7514(6) 0.9889(3) 0.2158(6) 0.103(3) Uani 1 1 d . . . . .
O3SA O 0.0353(8) 0.5416(4) 0.2320(7) 0.069(3) Uani 0.7 1 d . . P C 1
O5S O 0.6250(10) 0.6153(7) 0.4484(7) 0.056(4) Uani 0.5 1 d D . P D 1
O2SA O 0.5843(10) 0.9774(6) 0.0505(8) 0.087(4) Uani 0.65 1 d . U P E 1
O1S O 0.220(3) 0.8426(9) 0.219(2) 0.031(5) Uani 0.5 1 d . . P A 2
O3SB O 0.0408(15) 0.4987(8) 0.2978(12) 0.043(5) Uani 0.3 1 d . . P F 2
H5S H 0.660(12) 0.604(7) 0.408(10) 0.064 Uiso 0.5 1 d DR . P G 1
O2SB O 0.6184(17) 0.9323(14) 0.000(2) 0.106(10) Uani 0.35 1 d . U P H 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
Tb1 Cl1 2.458(11) . ?
Tb1 O2 2.420(5) . ?
Tb1 O1 2.453(5) . ?
Tb1 N3 2.657(6) . ?
Tb1 N5 2.513(6) . ?
Tb1 O4 2.386(5) . ?
Tb1 N1 2.578(5) . ?
Tb1 N2 2.655(6) . ?
Tb1 N4 2.551(6) . ?
Tb1 O1S 2.10(3) . ?
O2 C10 1.261(9) . ?
O1 C22 1.226(8) . ?
F2 C9 1.331(9) . ?
O3 C10 1.206(9) . ?
F4 C19 1.334(10) . ?
F1 C9 1.334(10) . ?
F5 C19 1.307(10) . ?
F3 C9 1.331(10) . ?
F6 C19 1.331(10) . ?
O5 C20 1.245(9) . ?
N3 C00N 1.487(9) . ?
N3 C13 1.479(9) . ?
N3 C12 1.498(9) . ?
N5 C14 1.330(9) . ?
N5 C18 1.344(9) . ?
N6 H6 0.8800 . ?
N6 C23 1.398(9) . ?
N6 C22 1.330(9) . ?
O4 C20 1.285(9) . ?
N1 C00X 1.498(9) . ?
N1 C1 1.474(9) . ?
N1 C21 1.481(9) . ?
N2 C2 1.487(10) . ?
N2 C3 1.488(9) . ?
N2 C11 1.489(9) . ?
O6 C26 1.258(10) . ?
N7 H7 0.8800 . ?
N7 C25 1.366(9) . ?
N7 C26 1.353(10) . ?
N4 C8 1.331(9) . ?
N4 C4 1.336(9) . ?
C00N H00A 0.9900 . ?
C00N H00B 0.9900 . ?
C00N C00X 1.512(10) . ?
C29 C25 1.414(11) . ?
C29 C30 1.401(11) . ?
C29 C28 1.435(11) . ?
O7 C32 1.403(9) . ?
O7 C33 1.433(11) . ?
C8 C10 1.535(11) . ?
C8 C7 1.385(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(10) . ?
C24 C23 1.378(10) . ?
C31 H31 0.9500 . ?
C31 C23 1.421(10) . ?
C31 C30 1.370(11) . ?
C17 H17 0.9500 . ?
C17 C16 1.375(11) . ?
C17 C18 1.364(10) . ?
C16 C15 1.368(11) . ?
C16 C19 1.510(11) . ?
C00X H00C 0.9900 . ?
C00X H00D 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.500(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.502(11) . ?
C7 H7A 0.9500 . ?
C7 C6 1.361(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.529(10) . ?
C30 H30 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.497(10) . ?
C28 C32 1.494(11) . ?
C28 C27 1.324(12) . ?
C14 C15 1.406(10) . ?
C6 C5 1.391(10) . ?
C6 C9 1.483(11) . ?
C5 H5 0.9500 . ?
C5 C4 1.378(10) . ?
C15 H15 0.9500 . ?
C18 C20 1.517(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C22 C21 1.491(10) . ?
C27 H27 0.9500 . ?
C27 C26 1.453(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O5S H5S 0.94(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Tb1 N3 84.3(3) . . ?
Cl1 Tb1 N5 80.6(4) . . ?
Cl1 Tb1 N1 135.3(3) . . ?
Cl1 Tb1 N2 68.6(3) . . ?
Cl1 Tb1 N4 78.6(4) . . ?
O2 Tb1 Cl1 128.3(4) . . ?
O2 Tb1 O1 69.00(16) . . ?
O2 Tb1 N3 146.41(18) . . ?
O2 Tb1 N5 121.87(18) . . ?
O2 Tb1 N1 81.11(18) . . ?
O2 Tb1 N2 114.21(17) . . ?
O2 Tb1 N4 62.21(18) . . ?
O1 Tb1 Cl1 150.4(4) . . ?
O1 Tb1 N3 85.73(17) . . ?
O1 Tb1 N5 69.99(17) . . ?
O1 Tb1 N1 63.92(16) . . ?
O1 Tb1 N2 131.04(18) . . ?
O1 Tb1 N4 128.33(17) . . ?
N5 Tb1 N3 64.79(17) . . ?
N5 Tb1 N1 114.42(17) . . ?
N5 Tb1 N2 123.69(18) . . ?
N5 Tb1 N4 153.46(18) . . ?
O4 Tb1 Cl1 85.6(3) . . ?
O4 Tb1 O2 69.09(17) . . ?
O4 Tb1 O1 79.31(16) . . ?
O4 Tb1 N3 129.01(17) . . ?
O4 Tb1 N5 64.27(18) . . ?
O4 Tb1 N1 139.17(18) . . ?
O4 Tb1 N2 149.44(18) . . ?
O4 Tb1 N4 97.75(18) . . ?
N1 Tb1 N3 67.69(18) . . ?
N1 Tb1 N2 68.39(19) . . ?
N2 Tb1 N3 66.22(17) . . ?
N4 Tb1 N3 128.53(18) . . ?
N4 Tb1 N1 92.01(18) . . ?
N4 Tb1 N2 62.32(18) . . ?
O1S Tb1 O2 123.0(9) . . ?
O1S Tb1 O1 144.9(8) . . ?
O1S Tb1 N3 90.4(8) . . ?
O1S Tb1 N5 76.9(9) . . ?
O1S Tb1 O4 76.2(6) . . ?
O1S Tb1 N1 144.6(6) . . ?
O1S Tb1 N2 77.5(7) . . ?
O1S Tb1 N4 80.0(10) . . ?
C10 O2 Tb1 121.6(5) . . ?
C22 O1 Tb1 118.1(4) . . ?
C00N N3 Tb1 102.7(4) . . ?
C00N N3 C12 110.3(6) . . ?
C13 N3 Tb1 111.2(4) . . ?
C13 N3 C00N 110.3(5) . . ?
C13 N3 C12 106.9(6) . . ?
C12 N3 Tb1 115.3(4) . . ?
C14 N5 Tb1 123.2(5) . . ?
C14 N5 C18 118.5(6) . . ?
C18 N5 Tb1 117.9(5) . . ?
C23 N6 H6 116.4 . . ?
C22 N6 H6 116.4 . . ?
C22 N6 C23 127.3(6) . . ?
C20 O4 Tb1 122.1(4) . . ?
C00X N1 Tb1 113.7(4) . . ?
C1 N1 Tb1 104.6(4) . . ?
C1 N1 C00X 113.7(6) . . ?
C1 N1 C21 109.7(6) . . ?
C21 N1 Tb1 105.2(4) . . ?
C21 N1 C00X 109.4(6) . . ?
C2 N2 Tb1 111.4(4) . . ?
C2 N2 C3 110.3(6) . . ?
C2 N2 C11 111.4(6) . . ?
C3 N2 Tb1 110.2(5) . . ?
C3 N2 C11 107.0(6) . . ?
C11 N2 Tb1 106.4(4) . . ?
C25 N7 H7 117.7 . . ?
C26 N7 H7 117.7 . . ?
C26 N7 C25 124.6(8) . . ?
C8 N4 Tb1 117.0(5) . . ?
C8 N4 C4 119.1(6) . . ?
C4 N4 Tb1 123.5(4) . . ?
N3 C00N H00A 109.3 . . ?
N3 C00N H00B 109.3 . . ?
N3 C00N C00X 111.4(6) . . ?
H00A C00N H00B 108.0 . . ?
C00X C00N H00A 109.3 . . ?
C00X C00N H00B 109.3 . . ?
C25 C29 C28 118.6(8) . . ?
C30 C29 C25 117.3(7) . . ?
C30 C29 C28 124.1(8) . . ?
C32 O7 C33 111.7(8) . . ?
N4 C8 C10 114.1(6) . . ?
N4 C8 C7 122.2(7) . . ?
C7 C8 C10 123.6(7) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.8(7) . . ?
C23 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C23 120.7(8) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C18 C17 C16 118.5(7) . . ?
N7 C25 C29 118.7(7) . . ?
N7 C25 C24 118.8(7) . . ?
C24 C25 C29 122.5(7) . . ?
N6 C23 C31 118.3(7) . . ?
C24 C23 N6 121.9(7) . . ?
C24 C23 C31 119.8(7) . . ?
C17 C16 C19 120.4(8) . . ?
C15 C16 C17 120.8(7) . . ?
C15 C16 C19 118.9(8) . . ?
N1 C00X C00N 114.1(6) . . ?
N1 C00X H00C 108.7 . . ?
N1 C00X H00D 108.7 . . ?
C00N C00X H00C 108.7 . . ?
C00N C00X H00D 108.7 . . ?
H00C C00X H00D 107.6 . . ?
O2 C10 C8 112.0(7) . . ?
O3 C10 O2 128.0(8) . . ?
O3 C10 C8 119.9(7) . . ?
N3 C13 H13A 109.1 . . ?
N3 C13 H13B 109.1 . . ?
N3 C13 C14 112.7(6) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
N3 C12 H12A 109.4 . . ?
N3 C12 H12B 109.4 . . ?
N3 C12 C11 111.0(6) . . ?
H12A C12 H12B 108.0 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C8 C7 H7A 120.5 . . ?
C6 C7 C8 119.0(7) . . ?
C6 C7 H7A 120.5 . . ?
N2 C2 H2A 108.7 . . ?
N2 C2 H2B 108.7 . . ?
N2 C2 C1 114.1(6) . . ?
H2A C2 H2B 107.6 . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 120.9(8) . . ?
C31 C30 H30 119.5 . . ?
N2 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
N2 C3 C4 112.2(6) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C29 C28 C32 118.8(8) . . ?
C27 C28 C29 119.5(8) . . ?
C27 C28 C32 121.7(8) . . ?
N5 C14 C13 116.4(6) . . ?
N5 C14 C15 122.4(7) . . ?
C15 C14 C13 120.8(7) . . ?
C7 C6 C5 119.1(7) . . ?
C7 C6 C9 119.4(8) . . ?
C5 C6 C9 121.5(8) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 C6 119.0(8) . . ?
C4 C5 H5 120.5 . . ?
C16 C15 C14 117.2(7) . . ?
C16 C15 H15 121.4 . . ?
C14 C15 H15 121.4 . . ?
N5 C18 C17 122.7(7) . . ?
N5 C18 C20 114.1(6) . . ?
C17 C18 C20 123.2(7) . . ?
N1 C1 C2 113.3(6) . . ?
N1 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
O7 C32 C28 110.9(8) . . ?
O7 C32 H32A 109.5 . . ?
O7 C32 H32B 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
O1 C22 N6 124.4(7) . . ?
O1 C22 C21 119.8(6) . . ?
N6 C22 C21 115.8(7) . . ?
C28 C27 H27 118.6 . . ?
C28 C27 C26 122.8(8) . . ?
C26 C27 H27 118.6 . . ?
N4 C4 C3 114.8(6) . . ?
N4 C4 C5 121.7(7) . . ?
C5 C4 C3 123.5(7) . . ?
O6 C26 N7 120.1(9) . . ?
O6 C26 C27 124.2(8) . . ?
N7 C26 C27 115.7(8) . . ?
N2 C11 C12 112.1(6) . . ?
N2 C11 H11A 109.2 . . ?
N2 C11 H11B 109.2 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
F2 C9 F1 106.2(8) . . ?
F2 C9 F3 106.4(7) . . ?
F2 C9 C6 111.3(7) . . ?
F1 C9 C6 114.4(8) . . ?
F3 C9 F1 106.4(7) . . ?
F3 C9 C6 111.6(8) . . ?
F4 C19 C16 112.6(8) . . ?
F5 C19 F4 106.6(8) . . ?
F5 C19 F6 107.3(8) . . ?
F5 C19 C16 112.7(7) . . ?
F6 C19 F4 105.9(7) . . ?
F6 C19 C16 111.3(7) . . ?
N1 C21 C22 110.1(6) . . ?
N1 C21 H21A 109.6 . . ?
N1 C21 H21B 109.6 . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
O7 C33 H33A 109.5 . . ?
O7 C33 H33B 109.5 . . ?
O7 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O5 C20 O4 126.4(7) . . ?
O5 C20 C18 119.4(7) . . ?
O4 C20 C18 114.2(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Glyme diffusion into aqueous solution'
