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

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

data_tttt
_database_code_depnum_ccdc_archive 'CCDC 2032175'
loop_
_audit_author_name
_audit_author_address
'Mei Pan'
;sysu
China
;
_audit_update_record             
;
2020-09-15 deposited with the CCDC.	2020-10-25 downloaded from the CCDC.
;
_audit_creation_date             2020-06-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H52 Eu N14, 3(Cl O4), 2(C H4 O)'
_chemical_formula_sum            'C56 H60 Cl3 Eu N14 O14'
_chemical_formula_weight         1411.49
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.7639(5)
_cell_length_b                   21.0583(8)
_cell_length_c                   22.859(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6144.1(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2761
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      61.1230
_cell_measurement_theta_min      4.0430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.145
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1218
_diffrn_reflns_av_unetI/netI     0.2072
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11327
_diffrn_reflns_point_group_measured_fraction_full 0.874
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        62.117
_diffrn_reflns_theta_max         62.117
_diffrn_reflns_theta_min         3.867
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.638
_reflns_Friedel_fraction_full    0.763
_reflns_Friedel_fraction_max     0.763
_reflns_number_gt                4967
_reflns_number_total             8494
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.977
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.203
_refine_ls_abs_structure_details 
;
 Flack x determined using 1029 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         8494
_refine_ls_number_restraints     297
_refine_ls_R_factor_all          0.2317
_refine_ls_R_factor_gt           0.1488
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0963P)²+227.2248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3210
_refine_ls_wR_factor_ref         0.3790
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid bond restraints
 N13, C11, N13, C18
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
C19 \\sim C48: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C56 \\sim C6 \\sim C7 \\sim C8
\\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16
\\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24
\\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32
\\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40
\\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48
\\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N4) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(N13) \\sim Ueq, Uanis(N1)
\\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(N11) \\sim Ueq, Uanis(C29) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Riding coordinates:
 O14(H14A)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C10(H10A,H10B), C37(H37A,H37B), C45(H45A,H45B)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C14(H14), C15(H15), C16(H16), C17(H17),
 C19(H19), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C32(H32), C33(H33),
  C34(H34), C35(H35), C40(H40), C41(H41), C42(H42), C43(H43), C50(H50),
 C51(H51), C52(H52), C53(H53)
4.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), C21(H21A,H21B,H21C), C30(H30A,H30B,
 H30C), C39(H39A,H39B,H39C), C47(H47A,H47B,H47C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C)
4.e Idealised tetrahedral OH refined as rotating group:
 O13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.37676(6) 0.70096(3) 0.21457(4) 0.03579(16) Uani 1 1 d . . . . .
N1 N 0.3934(8) 0.5212(4) 0.1104(4) 0.0361(3) Uani 1 1 d . U . . .
N2 N 0.3542(7) 0.6211(5) 0.1370(5) 0.058(4) Uani 1 1 d . . . . .
N3 N 0.5544(7) 0.6519(5) 0.1688(5) 0.047(3) Uani 1 1 d . . . . .
N4 N 0.5023(6) 0.7756(4) 0.1709(4) 0.0240(3) Uani 1 1 d . U . . .
N5 N 0.5771(7) 0.8037(5) 0.0861(5) 0.048(3) Uani 1 1 d . . . . .
N6 N 0.4936(7) 0.6397(4) 0.2846(5) 0.0365(3) Uani 1 1 d . U . . .
N7 N 0.6531(7) 0.6391(5) 0.3251(5) 0.049(4) Uani 1 1 d . . . . .
N8 N 0.2479(9) 0.6221(7) 0.2546(4) 0.056(4) Uani 1 1 d . . . . .
N9 N 0.0836(8) 0.5872(5) 0.2412(5) 0.056(4) Uani 1 1 d . . . . .
N10 N 0.1989(8) 0.7497(5) 0.2607(5) 0.046(3) Uani 1 1 d . . . . .
N11 N 0.2631(8) 0.7709(5) 0.1443(4) 0.0401(3) Uani 1 1 d . U . . .
N12 N 0.1984(10) 0.8625(5) 0.1352(7) 0.074(5) Uani 1 1 d . . . . .
N13 N 0.4013(7) 0.7749(4) 0.2988(4) 0.0390(3) Uani 1 1 d . U . . .
N14 N 0.3533(10) 0.7817(4) 0.3923(4) 0.052(4) Uani 1 1 d . . . . .
C1 C 0.1154(9) 0.7035(6) 0.2426(6) 0.046(2) Uani 1 1 d . U . . .
H1A H 0.0538 0.7105 0.2667 0.055 Uiso 1 1 calc R . . . .
H1B H 0.0961 0.7120 0.2024 0.055 Uiso 1 1 calc R . . . .
C2 C 0.1464(9) 0.6372(6) 0.2477(6) 0.049(2) Uani 1 1 d . U . . .
C3 C 0.1442(10) 0.5342(6) 0.2455(6) 0.0480(17) Uani 1 1 d . U . . .
C4 C 0.1282(12) 0.4712(5) 0.2414(6) 0.0494(17) Uani 1 1 d . U . . .
H4 H 0.0602 0.4572 0.2343 0.059 Uiso 1 1 calc R . . . .
C5 C 0.2087(10) 0.4241(6) 0.2471(6) 0.0498(17) Uani 1 1 d . U . . .
H5 H 0.1957 0.3807 0.2456 0.060 Uiso 1 1 calc R . . . .
C56 C 0.5352(11) 0.8590(5) 0.1065(6) 0.0442(17) Uani 1 1 d . U . . .
C6 C 0.3048(11) 0.4489(6) 0.2549(6) 0.0496(17) Uani 1 1 d . U . . .
H6 H 0.3582 0.4192 0.2592 0.059 Uiso 1 1 calc R . . . .
C7 C 0.3365(11) 0.5113(5) 0.2575(6) 0.0469(17) Uani 1 1 d . U . . .
H7 H 0.4067 0.5224 0.2617 0.056 Uiso 1 1 calc R . . . .
C8 C 0.2533(11) 0.5598(6) 0.2532(7) 0.0513(17) Uani 1 1 d . U . . .
C9 C -0.0261(10) 0.5854(7) 0.2325(8) 0.073(6) Uani 1 1 d . U . . .
H9A H -0.0408 0.5732 0.1928 0.110 Uiso 1 1 calc GR . . . .
H9B H -0.0552 0.6266 0.2399 0.110 Uiso 1 1 calc GR . . . .
H9C H -0.0568 0.5550 0.2587 0.110 Uiso 1 1 calc GR . . . .
C10 C 0.2140(10) 0.7531(6) 0.3231(5) 0.041(2) Uani 1 1 d . U . . .
H10A H 0.1978 0.7121 0.3402 0.050 Uiso 1 1 calc R . . . .
H10B H 0.1656 0.7839 0.3394 0.050 Uiso 1 1 calc R . . . .
C11 C 0.3277(10) 0.7720(6) 0.3402(5) 0.0413(13) Uani 1 1 d . U . . .
C12 C 0.2954(14) 0.7796(6) 0.4495(6) 0.065(5) Uani 1 1 d . U . . .
H12A H 0.3299 0.7505 0.4756 0.097 Uiso 1 1 calc GR . . . .
H12B H 0.2248 0.7656 0.4429 0.097 Uiso 1 1 calc GR . . . .
H12C H 0.2946 0.8212 0.4667 0.097 Uiso 1 1 calc GR . . . .
C13 C 0.4647(10) 0.7911(5) 0.3900(5) 0.0395(17) Uani 1 1 d . U . . .
C14 C 0.5419(10) 0.7992(6) 0.4325(6) 0.0460(17) Uani 1 1 d . U . . .
H14 H 0.5235 0.7992 0.4719 0.055 Uiso 1 1 calc R . . . .
C15 C 0.6406(10) 0.8069(5) 0.4174(5) 0.0467(17) Uani 1 1 d . U . . .
H15 H 0.6929 0.8141 0.4450 0.056 Uiso 1 1 calc R . . . .
C16 C 0.6625(10) 0.8038(6) 0.3566(6) 0.0464(17) Uani 1 1 d . U . . .
H16 H 0.7319 0.8081 0.3449 0.056 Uiso 1 1 calc R . . . .
C17 C 0.5899(9) 0.7949(6) 0.3144(6) 0.0452(17) Uani 1 1 d . U . . .
H17 H 0.6078 0.7951 0.2750 0.054 Uiso 1 1 calc R . . . .
C18 C 0.4870(10) 0.7853(5) 0.3325(5) 0.0380(10) Uani 1 1 d . U . . .
C19 C 0.1853(8) 0.8133(5) 0.2342(5) 0.0308(3) Uani 1 1 d . U . . .
H19 H 0.1598 0.8486 0.2540 0.037 Uiso 1 1 calc R . . . .
C20 C 0.2161(9) 0.8134(5) 0.1750(5) 0.031(2) Uani 1 1 d . U . . .
C21 C 0.1417(15) 0.9207(7) 0.1505(9) 0.089(7) Uani 1 1 d . U . . .
H21A H 0.1882 0.9494 0.1703 0.134 Uiso 1 1 calc GR . . . .
H21B H 0.0840 0.9105 0.1757 0.134 Uiso 1 1 calc GR . . . .
H21C H 0.1159 0.9405 0.1155 0.134 Uiso 1 1 calc GR . . . .
C22 C 0.2806(10) 0.7889(9) 0.0908(5) 0.0602(17) Uani 1 1 d . U . . .
C23 C 0.2474(11) 0.8497(9) 0.0839(6) 0.0648(18) Uani 1 1 d . U . . .
C24 C 0.2535(11) 0.8775(9) 0.0275(6) 0.0682(18) Uani 1 1 d . U . . .
H24 H 0.2145 0.9137 0.0193 0.082 Uiso 1 1 calc R . . . .
C25 C 0.3106(11) 0.8540(9) -0.0114(7) 0.0717(18) Uani 1 1 d . U . . .
H25 H 0.3249 0.8776 -0.0449 0.086 Uiso 1 1 calc R . . . .
C26 C 0.3543(10) 0.7918(9) -0.0056(6) 0.0706(18) Uani 1 1 d . U . . .
H26 H 0.3916 0.7730 -0.0360 0.085 Uiso 1 1 calc R . . . .
C27 C 0.3385(10) 0.7599(9) 0.0484(6) 0.0628(18) Uani 1 1 d . U . . .
H27 H 0.3672 0.7199 0.0548 0.075 Uiso 1 1 calc R . . . .
C28 C 0.5341(10) 0.5843(6) 0.1544(6) 0.045(2) Uani 1 1 d . U . . .
H28 H 0.5816 0.5511 0.1585 0.054 Uiso 1 1 calc R . . . .
C29 C 0.4294(10) 0.5791(6) 0.1333(6) 0.0406(3) Uani 1 1 d . U . . .
C30 C 0.4525(13) 0.4596(7) 0.1060(8) 0.078(6) Uani 1 1 d . U . . .
H30A H 0.4130 0.4265 0.1246 0.116 Uiso 1 1 calc GR . . . .
H30B H 0.5192 0.4639 0.1250 0.116 Uiso 1 1 calc GR . . . .
H30C H 0.4631 0.4491 0.0656 0.116 Uiso 1 1 calc GR . . . .
C31 C 0.2890(10) 0.5279(6) 0.0964(7) 0.0533(17) Uani 1 1 d . U . . .
C32 C 0.2128(10) 0.4887(7) 0.0757(7) 0.0571(18) Uani 1 1 d . U . . .
H32 H 0.2273 0.4466 0.0665 0.068 Uiso 1 1 calc R . . . .
C33 C 0.1110(11) 0.5138(6) 0.0685(7) 0.0571(17) Uani 1 1 d . U . . .
H33 H 0.0580 0.4883 0.0533 0.069 Uiso 1 1 calc R . . . .
C34 C 0.0896(10) 0.5765(6) 0.0839(7) 0.0561(17) Uani 1 1 d . U . . .
H34 H 0.0212 0.5912 0.0805 0.067 Uiso 1 1 calc R . . . .
C35 C 0.1660(9) 0.6179(7) 0.1041(7) 0.0530(17) Uani 1 1 d . U . . .
H35 H 0.1517 0.6605 0.1109 0.064 Uiso 1 1 calc R . . . .
C36 C 0.2610(10) 0.5935(6) 0.1132(7) 0.0498(17) Uani 1 1 d . U . . .
C37 C 0.5797(9) 0.6867(5) 0.1159(6) 0.041(2) Uani 1 1 d . U . . .
H37A H 0.5393 0.6702 0.0834 0.049 Uiso 1 1 calc R . . . .
H37B H 0.6535 0.6819 0.1069 0.049 Uiso 1 1 calc R . . . .
C38 C 0.5542(9) 0.7559(5) 0.1253(6) 0.041(2) Uani 1 1 d . U . . .
C39 C 0.6274(15) 0.7973(8) 0.0296(5) 0.072(5) Uani 1 1 d . U . . .
H39A H 0.6844 0.8269 0.0268 0.108 Uiso 1 1 calc GR . . . .
H39B H 0.5775 0.8059 -0.0008 0.108 Uiso 1 1 calc GR . . . .
H39C H 0.6537 0.7548 0.0253 0.108 Uiso 1 1 calc GR . . . .
C40 C 0.5312(12) 0.9219(6) 0.0862(6) 0.0478(17) Uani 1 1 d . U . . .
H40 H 0.5643 0.9338 0.0517 0.057 Uiso 1 1 calc R . . . .
C41 C 0.4763(11) 0.9652(6) 0.1196(6) 0.0466(17) Uani 1 1 d . U . . .
H41 H 0.4688 1.0065 0.1059 0.056 Uiso 1 1 calc R . . . .
C42 C 0.4332(11) 0.9496(5) 0.1715(5) 0.0423(17) Uani 1 1 d . U . . .
H42 H 0.4016 0.9806 0.1945 0.051 Uiso 1 1 calc R . . . .
C43 C 0.4361(10) 0.8889(5) 0.1898(5) 0.0381(17) Uani 1 1 d . U . . .
H43 H 0.4060 0.8791 0.2257 0.046 Uiso 1 1 calc R . . . .
C44 C 0.4794(11) 0.8431(5) 0.1595(5) 0.0377(17) Uani 1 1 d . U . . .
C45 C 0.6375(9) 0.6593(5) 0.2137(6) 0.048(2) Uani 1 1 d . U . . .
H45A H 0.6642 0.7024 0.2132 0.058 Uiso 1 1 calc R . . . .
H45B H 0.6951 0.6306 0.2054 0.058 Uiso 1 1 calc R . . . .
C46 C 0.5916(8) 0.6444(5) 0.2728(6) 0.045(2) Uani 1 1 d . U . . .
C47 C 0.7670(12) 0.6479(8) 0.3257(10) 0.095(8) Uani 1 1 d . U . . .
H47A H 0.7850 0.6806 0.3533 0.143 Uiso 1 1 calc GR . . . .
H47B H 0.7904 0.6601 0.2874 0.143 Uiso 1 1 calc GR . . . .
H47C H 0.8003 0.6089 0.3369 0.143 Uiso 1 1 calc GR . . . .
C48 C 0.4872(9) 0.6351(5) 0.3421(6) 0.0371(17) Uani 1 1 d . U . . .
C49 C 0.5847(9) 0.6338(5) 0.3688(6) 0.0404(17) Uani 1 1 d . U . . .
C50 C 0.5961(10) 0.6276(5) 0.4294(6) 0.0451(17) Uani 1 1 d . U . . .
H50 H 0.6626 0.6265 0.4461 0.054 Uiso 1 1 calc R . . . .
C51 C 0.5095(11) 0.6231(6) 0.4638(7) 0.0486(17) Uani 1 1 d . U . . .
H51 H 0.5175 0.6229 0.5042 0.058 Uiso 1 1 calc R . . . .
C52 C 0.4093(10) 0.6189(5) 0.4401(6) 0.0444(17) Uani 1 1 d . U . . .
H52 H 0.3512 0.6112 0.4636 0.053 Uiso 1 1 calc R . . . .
C53 C 0.3996(9) 0.6264(5) 0.3812(5) 0.0397(17) Uani 1 1 d . U . . .
H53 H 0.3326 0.6258 0.3653 0.048 Uiso 1 1 calc R . . . .
Cl0A Cl 0.0283(4) 0.6266(2) 0.40728(18) 0.0745(14) Uani 1 1 d . . . . .
O5 O -0.030(3) 0.6353(19) 0.4469(9) 0.47(2) Uani 1 1 d . . . . .
O6 O 0.1104(12) 0.6283(7) 0.4249(8) 0.149(7) Uani 1 1 d . . . . .
O7 O 0.0082(15) 0.6676(8) 0.3686(13) 0.222(13) Uani 1 1 d . . . . .
O8 O 0.0001(17) 0.5766(11) 0.3784(9) 0.256(10) Uani 1 1 d . . . . .
Cl1 Cl 0.2319(3) 0.97698(17) 0.3191(2) 0.0807(16) Uani 1 1 d . . . . .
O9 O 0.1339(8) 0.9479(5) 0.3087(5) 0.085(4) Uani 1 1 d . . . . .
O10 O 0.2198(8) 1.0178(6) 0.3669(6) 0.101(5) Uani 1 1 d . . . . .
O11 O 0.3103(9) 0.9299(5) 0.3296(6) 0.092(4) Uani 1 1 d . . . . .
O12 O 0.2627(12) 1.0115(6) 0.2663(7) 0.119(6) Uani 1 1 d . . . . .
Cl2 Cl -0.1264(3) 0.76809(15) 0.17673(16) 0.0553(10) Uani 1 1 d . . . . .
O1 O -0.2221(6) 0.7930(5) 0.1533(5) 0.079(4) Uani 1 1 d . . . . .
O2 O -0.1311(8) 0.7642(5) 0.2375(4) 0.067(3) Uani 1 1 d . . . . .
O3 O -0.0459(9) 0.8082(7) 0.1628(7) 0.132(6) Uani 1 1 d . . . . .
O4 O -0.1065(12) 0.7083(5) 0.1540(5) 0.115(5) Uani 1 1 d . . . . .
O13 O 0.0576(8) 0.8611(5) 0.3922(5) 0.077(4) Uani 1 1 d . . . . .
H13 H 0.0953 0.8639 0.3633 0.116 Uiso 1 1 calc GR . . . .
C54 C -0.0404(10) 0.8387(7) 0.3757(8) 0.069(6) Uani 1 1 d . U . . .
H54A H -0.0349 0.8169 0.3390 0.104 Uiso 1 1 calc GR . . . .
H54B H -0.0880 0.8737 0.3718 0.104 Uiso 1 1 calc GR . . . .
H54C H -0.0662 0.8099 0.4050 0.104 Uiso 1 1 calc GR . . . .
C55 C 0.3120(18) 0.5326(8) -0.0834(11) 0.121(10) Uani 1 1 d . . . . .
H55A H 0.2431 0.5150 -0.0788 0.181 Uiso 1 1 calc GR . . . .
H55B H 0.3602 0.5103 -0.0586 0.181 Uiso 1 1 calc GR . . . .
H55C H 0.3337 0.5283 -0.1235 0.181 Uiso 1 1 calc GR . . . .
O14 O 0.3106(19) 0.5979(11) -0.0679(13) 0.274(13) Uani 1 1 d . . . . .
H14A H 0.3073 0.6274 -0.0998 0.410 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 N2 2.460(11) . ?
Eu1 N3 2.702(10) . ?
Eu1 N4 2.457(8) . ?
Eu1 N6 2.540(10) . ?
Eu1 N8 2.510(12) . ?
Eu1 N10 2.706(10) . ?
Eu1 N11 2.617(10) . ?
Eu1 N13 2.497(9) . ?
Eu1 C20 3.260(11) . ?
Eu1 C29 3.237(13) . ?
Eu1 C38 3.261(13) . ?
N1 C29 1.406(16) . ?
N1 C30 1.503(17) . ?
N1 C31 1.378(16) . ?
N2 C29 1.307(16) . ?
N2 C36 1.431(16) . ?
N3 C28 1.483(17) . ?
N3 C37 1.450(17) . ?
N3 C45 1.483(17) . ?
N4 C38 1.302(16) . ?
N4 C44 1.475(13) . ?
N5 C56 1.363(16) . ?
N5 C38 1.380(16) . ?
N5 C39 1.449(17) . ?
N6 C46 1.283(14) . ?
N6 C48 1.321(17) . ?
N7 C46 1.436(17) . ?
N7 C47 1.466(18) . ?
N7 C49 1.331(16) . ?
N8 C2 1.344(17) . ?
N8 C8 1.313(19) . ?
N9 C2 1.332(16) . ?
N9 C3 1.360(16) . ?
N9 C9 1.415(17) . ?
N10 C1 1.502(16) . ?
N10 C10 1.442(16) . ?
N10 C19 1.480(15) . ?
N11 C20 1.285(15) . ?
N11 C22 1.299(16) . ?
N12 C20 1.396(17) . ?
N12 C21 1.47(2) . ?
N12 C23 1.36(2) . ?
N13 C11 1.334(15) . ?
N13 C18 1.356(15) . ?
N14 C11 1.253(15) . ?
N14 C12 1.503(17) . ?
N14 C13 1.436(17) . ?
C1 C2 1.455(17) . ?
C3 C4 1.347(16) . ?
C3 C8 1.504(19) . ?
C4 C5 1.434(19) . ?
C5 C6 1.345(19) . ?
C56 C40 1.402(17) . ?
C56 C44 1.446(18) . ?
C6 C7 1.377(17) . ?
C7 C8 1.477(18) . ?
C10 C11 1.555(18) . ?
C13 C14 1.394(18) . ?
C13 C18 1.349(17) . ?
C14 C15 1.316(18) . ?
C15 C16 1.420(18) . ?
C16 C17 1.350(17) . ?
C17 C18 1.391(17) . ?
C19 C20 1.409(16) . ?
C22 C23 1.36(2) . ?
C22 C27 1.36(2) . ?
C23 C24 1.42(2) . ?
C24 C25 1.25(2) . ?
C25 C26 1.43(3) . ?
C26 C27 1.42(2) . ?
C28 C29 1.425(18) . ?
C31 C32 1.361(19) . ?
C31 C36 1.478(19) . ?
C32 C33 1.411(19) . ?
C33 C34 1.394(19) . ?
C34 C35 1.387(19) . ?
C35 C36 1.333(18) . ?
C37 C38 1.508(15) . ?
C40 C41 1.381(18) . ?
C41 C42 1.348(18) . ?
C42 C43 1.344(15) . ?
C43 C44 1.311(16) . ?
C45 C46 1.506(19) . ?
C48 C49 1.386(16) . ?
C48 C53 1.444(17) . ?
C49 C50 1.399(19) . ?
C50 C51 1.359(19) . ?
C51 C52 1.392(19) . ?
C52 C53 1.360(18) . ?
Cl0A O5 1.19(3) . ?
Cl0A O6 1.123(16) . ?
Cl0A O7 1.26(2) . ?
Cl0A O8 1.29(2) . ?
Cl1 O9 1.413(11) . ?
Cl1 O10 1.398(13) . ?
Cl1 O11 1.429(12) . ?
Cl1 O12 1.464(16) . ?
Cl2 O1 1.434(10) . ?
Cl2 O2 1.393(9) . ?
Cl2 O3 1.368(13) . ?
Cl2 O4 1.386(12) . ?
O13 C54 1.389(17) . ?
C55 O14 1.42(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Eu1 N3 63.8(3) . . ?
N2 Eu1 N6 100.1(3) . . ?
N2 Eu1 N8 74.5(4) . . ?
N2 Eu1 N10 116.2(3) . . ?
N2 Eu1 N11 83.0(3) . . ?
N2 Eu1 N13 175.5(3) . . ?
N2 Eu1 C20 102.9(3) . . ?
N2 Eu1 C29 21.5(3) . . ?
N2 Eu1 C38 82.7(3) . . ?
N3 Eu1 N10 179.8(4) . . ?
N3 Eu1 C20 134.3(3) . . ?
N3 Eu1 C29 45.6(3) . . ?
N3 Eu1 C38 46.4(3) . . ?
N4 Eu1 N2 102.7(3) . . ?
N4 Eu1 N3 62.6(3) . . ?
N4 Eu1 N6 101.4(3) . . ?
N4 Eu1 N8 177.3(3) . . ?
N4 Eu1 N10 117.6(3) . . ?
N4 Eu1 N11 75.7(3) . . ?
N4 Eu1 N13 80.4(3) . . ?
N4 Eu1 C20 80.4(3) . . ?
N4 Eu1 C29 97.9(3) . . ?
N4 Eu1 C38 20.8(3) . . ?
N6 Eu1 N3 63.7(3) . . ?
N6 Eu1 N10 116.1(3) . . ?
N6 Eu1 N11 176.2(3) . . ?
N6 Eu1 C20 155.9(3) . . ?
N6 Eu1 C29 80.7(3) . . ?
N6 Eu1 C38 99.6(3) . . ?
N8 Eu1 N3 116.0(4) . . ?
N8 Eu1 N6 79.6(3) . . ?
N8 Eu1 N10 63.9(4) . . ?
N8 Eu1 N11 103.5(3) . . ?
N8 Eu1 C20 99.8(3) . . ?
N8 Eu1 C29 79.7(4) . . ?
N8 Eu1 C38 156.6(3) . . ?
N10 Eu1 C20 45.9(3) . . ?
N10 Eu1 C29 134.3(3) . . ?
N10 Eu1 C38 133.8(3) . . ?
N11 Eu1 N3 116.3(3) . . ?
N11 Eu1 N10 63.9(3) . . ?
N11 Eu1 C20 21.9(3) . . ?
N11 Eu1 C29 102.1(3) . . ?
N11 Eu1 C38 78.6(3) . . ?
N13 Eu1 N3 115.6(3) . . ?
N13 Eu1 N6 75.9(3) . . ?
N13 Eu1 N8 102.3(3) . . ?
N13 Eu1 N10 64.4(3) . . ?
N13 Eu1 N11 101.0(3) . . ?
N13 Eu1 C20 80.8(3) . . ?
N13 Eu1 C29 155.6(3) . . ?
N13 Eu1 C38 100.0(3) . . ?
C20 Eu1 C38 90.3(3) . . ?
C29 Eu1 C20 123.1(3) . . ?
C29 Eu1 C38 77.2(3) . . ?
C29 N1 C30 127.6(11) . . ?
C31 N1 C29 108.2(10) . . ?
C31 N1 C30 124.0(11) . . ?
C29 N2 Eu1 115.0(8) . . ?
C29 N2 C36 108.2(11) . . ?
C36 N2 Eu1 130.5(8) . . ?
C28 N3 Eu1 107.8(7) . . ?
C37 N3 Eu1 108.4(7) . . ?
C37 N3 C28 109.8(10) . . ?
C37 N3 C45 111.4(9) . . ?
C45 N3 Eu1 107.0(7) . . ?
C45 N3 C28 112.3(10) . . ?
C38 N4 Eu1 117.0(7) . . ?
C38 N4 C44 105.5(9) . . ?
C44 N4 Eu1 124.0(7) . . ?
C56 N5 C38 108.6(10) . . ?
C56 N5 C39 123.9(12) . . ?
C38 N5 C39 127.2(11) . . ?
C46 N6 Eu1 113.6(8) . . ?
C46 N6 C48 106.0(11) . . ?
C48 N6 Eu1 129.0(7) . . ?
C46 N7 C47 122.7(13) . . ?
C49 N7 C46 105.9(9) . . ?
C49 N7 C47 130.9(13) . . ?
C2 N8 Eu1 115.6(9) . . ?
C8 N8 Eu1 128.1(9) . . ?
C8 N8 C2 106.5(12) . . ?
C2 N9 C3 107.3(11) . . ?
C2 N9 C9 129.2(11) . . ?
C3 N9 C9 123.4(11) . . ?
C1 N10 Eu1 104.0(7) . . ?
C10 N10 Eu1 107.0(7) . . ?
C10 N10 C1 113.5(10) . . ?
C10 N10 C19 112.2(9) . . ?
C19 N10 Eu1 106.4(7) . . ?
C19 N10 C1 113.0(9) . . ?
C20 N11 Eu1 108.5(8) . . ?
C20 N11 C22 113.0(12) . . ?
C22 N11 Eu1 130.2(9) . . ?
C20 N12 C21 123.0(14) . . ?
C23 N12 C20 109.9(12) . . ?
C23 N12 C21 126.9(14) . . ?
C11 N13 Eu1 115.5(7) . . ?
C11 N13 C18 100.0(10) . . ?
C18 N13 Eu1 129.8(7) . . ?
C11 N14 C12 134.0(13) . . ?
C11 N14 C13 104.2(11) . . ?
C13 N14 C12 121.6(11) . . ?
C2 C1 N10 114.1(10) . . ?
N8 C2 C1 119.9(11) . . ?
N9 C2 N8 113.9(12) . . ?
N9 C2 C1 125.9(11) . . ?
N9 C3 C8 104.0(10) . . ?
C4 C3 N9 135.8(13) . . ?
C4 C3 C8 120.1(12) . . ?
C3 C4 C5 124.5(13) . . ?
C6 C5 C4 113.4(12) . . ?
N5 C56 C40 135.0(13) . . ?
N5 C56 C44 106.4(10) . . ?
C40 C56 C44 118.5(11) . . ?
C5 C6 C7 130.2(13) . . ?
C6 C7 C8 116.5(12) . . ?
N8 C8 C3 108.2(11) . . ?
N8 C8 C7 136.6(12) . . ?
C7 C8 C3 115.3(11) . . ?
N10 C10 C11 112.7(10) . . ?
N13 C11 C10 119.4(10) . . ?
N14 C11 N13 118.9(12) . . ?
N14 C11 C10 121.6(12) . . ?
C14 C13 N14 133.7(11) . . ?
C18 C13 N14 103.4(10) . . ?
C18 C13 C14 122.7(12) . . ?
C15 C14 C13 120.6(12) . . ?
C14 C15 C16 116.0(12) . . ?
C17 C16 C15 124.8(12) . . ?
C16 C17 C18 117.1(12) . . ?
N13 C18 C17 128.0(12) . . ?
C13 C18 N13 113.4(11) . . ?
C13 C18 C17 118.4(12) . . ?
C20 C19 N10 111.2(9) . . ?
N11 C20 Eu1 49.6(6) . . ?
N11 C20 N12 103.7(11) . . ?
N11 C20 C19 130.8(10) . . ?
N12 C20 Eu1 145.2(8) . . ?
N12 C20 C19 125.5(11) . . ?
C19 C20 Eu1 84.7(6) . . ?
N11 C22 C23 109.3(13) . . ?
N11 C22 C27 129.2(15) . . ?
C23 C22 C27 120.5(14) . . ?
N12 C23 C22 103.3(13) . . ?
N12 C23 C24 136.9(16) . . ?
C22 C23 C24 118.5(14) . . ?
C25 C24 C23 121.0(17) . . ?
C24 C25 C26 121.5(16) . . ?
C27 C26 C25 117.3(14) . . ?
C22 C27 C26 118.9(16) . . ?
C29 C28 N3 108.2(10) . . ?
N1 C29 Eu1 146.5(8) . . ?
N1 C29 C28 119.9(11) . . ?
N2 C29 Eu1 43.5(7) . . ?
N2 C29 N1 111.8(11) . . ?
N2 C29 C28 128.0(12) . . ?
C28 C29 Eu1 86.6(8) . . ?
N1 C31 C36 105.7(11) . . ?
C32 C31 N1 135.2(13) . . ?
C32 C31 C36 119.0(12) . . ?
C31 C32 C33 118.1(13) . . ?
C34 C33 C32 120.4(13) . . ?
C35 C34 C33 122.8(12) . . ?
C36 C35 C34 116.7(13) . . ?
N2 C36 C31 106.1(10) . . ?
C35 C36 N2 131.3(12) . . ?
C35 C36 C31 122.6(12) . . ?
N3 C37 C38 108.8(10) . . ?
N4 C38 Eu1 42.2(5) . . ?
N4 C38 N5 113.3(10) . . ?
N4 C38 C37 122.1(11) . . ?
N5 C38 Eu1 144.4(8) . . ?
N5 C38 C37 124.5(11) . . ?
C37 C38 Eu1 84.0(7) . . ?
C41 C40 C56 117.4(12) . . ?
C42 C41 C40 122.1(11) . . ?
C43 C42 C41 119.7(12) . . ?
C44 C43 C42 123.1(12) . . ?
C56 C44 N4 105.9(9) . . ?
C43 C44 N4 134.5(11) . . ?
C43 C44 C56 118.7(10) . . ?
N3 C45 C46 108.7(9) . . ?
N6 C46 N7 110.5(12) . . ?
N6 C46 C45 125.8(12) . . ?
N7 C46 C45 123.5(9) . . ?
N6 C48 C49 112.6(11) . . ?
N6 C48 C53 132.3(11) . . ?
C49 C48 C53 114.9(12) . . ?
N7 C49 C48 104.9(11) . . ?
N7 C49 C50 133.0(11) . . ?
C48 C49 C50 122.1(12) . . ?
C51 C50 C49 119.6(12) . . ?
C50 C51 C52 121.8(14) . . ?
C53 C52 C51 117.4(12) . . ?
C52 C53 C48 123.8(11) . . ?
O5 Cl0A O7 108(2) . . ?
O5 Cl0A O8 110(2) . . ?
O6 Cl0A O5 108.0(18) . . ?
O6 Cl0A O7 114.8(13) . . ?
O6 Cl0A O8 117.9(13) . . ?
O7 Cl0A O8 98.2(15) . . ?
O9 Cl1 O11 110.4(7) . . ?
O9 Cl1 O12 108.3(8) . . ?
O10 Cl1 O9 107.5(7) . . ?
O10 Cl1 O11 111.9(8) . . ?
O10 Cl1 O12 111.6(8) . . ?
O11 Cl1 O12 107.1(8) . . ?
O2 Cl2 O1 111.0(7) . . ?
O3 Cl2 O1 109.2(7) . . ?
O3 Cl2 O2 107.5(8) . . ?
O3 Cl2 O4 109.7(9) . . ?
O4 Cl2 O1 110.4(8) . . ?
O4 Cl2 O2 109.1(7) . . ?

_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_qq
_database_code_depnum_ccdc_archive 'CCDC 2032178'
loop_
_audit_author_name
_audit_author_address
'Mei Pan'
;sysu
China
;
_audit_update_record             
;
2020-09-15 deposited with the CCDC.	2020-10-25 downloaded from the CCDC.
;
_audit_creation_date             2018-12-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H54 Eu N14, 3(Cl O4), C H4 O, C2 H3 N'
_chemical_formula_sum            'C57 H61 Cl3 Eu N15 O13'
_chemical_formula_weight         1422.51
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.7697(5)
_cell_length_b                   20.9395(8)
_cell_length_c                   22.6567(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6058.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9135
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.1231
_cell_measurement_theta_min      3.7123
_shelx_estimated_absorpt_T_max   0.798
_shelx_estimated_absorpt_T_min   0.780
_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22808
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         3.336
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_full    0.944
_reflns_Friedel_fraction_max     0.944
_reflns_number_gt                9090
_reflns_number_total             10479
_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    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         1.468
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 
;
 Flack x determined using 3392 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.022(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     828
_refine_ls_number_reflns         10479
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0499P)²+2.4574P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1089
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl3-O9 = Cl3-O10 = Cl3-O11 = Cl3-O12
 1.45 with sigma of 0.01
 O9-O10 = O9-O11 = O9-O12 = O10-O11 = O11-O12 = O10-O12
 2.38 with sigma of 0.02
 Cl3A-O9A = Cl3A-O10A = Cl3A-O11A = Cl3A-O12A
 1.45 with sigma of 0.01
 O9A-O10A = O9A-O11A = O9A-O12A = O10A-O11A = O11A-O12A = O10A-O12A
 2.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O9) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O11)
\\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(O11A) \\sim Ueq, Uanis(Cl3A) \\sim Ueq,
Uanis(O9A) \\sim Ueq, Uanis(O10A) \\sim Ueq, Uanis(O12A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O9) = Uanis(O9A)
Uanis(O10) = Uanis(O10A)
Uanis(O11) = Uanis(O11A)
Uanis(O12) = Uanis(O12A)
4. Others
 Sof(Cl3A)=Sof(O9A)=Sof(O10A)=Sof(O11A)=Sof(O12A)=1-FVAR(1)
 Sof(Cl3)=Sof(O9)=Sof(O10)=Sof(O11)=Sof(O12)=FVAR(1)
5.a Riding coordinates:
 O13(H13A)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C10(H10A,H10B), C19(H19A,H19B), C28(H28A,H28B), C37(H37A,H37B),
 C46(H46A,H46B)
5.c Me refined with riding coordinates:
 C9(H9A,H9B,H9C), C18(H18A,H18B,H18C), C45(H45A,H45B,H45C), C54(H54A,H54B,H54C)
5.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C13(H13), C14(H14), C15(H15), C16(H16),
 C22(H22), C23(H23), C24(H24), C25(H25), C31(H31), C32(H32), C33(H33), C34(H34),
  C40(H40), C41(H41), C42(H42), C43(H43), C49(H49), C50(H50), C51(H51), C52(H52)
5.e Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C36(H36A,H36B,H36C), C55(H55A,H55B,H55C), C57(H57A,H57B,
 H57C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 -0.37838(3) 0.30100(2) -0.78422(2) 0.01760(12) Uani 1 1 d . . . . .
N1 N -0.3591(5) 0.3810(3) -0.8647(3) 0.0216(16) Uani 1 1 d . . . . .
N2 N -0.3961(6) 0.4813(3) -0.8913(4) 0.0275(18) Uani 1 1 d . . . . .
N3 N -0.5013(5) 0.2240(3) -0.8291(4) 0.0198(18) Uani 1 1 d . . . . .
N4 N -0.5763(5) 0.1984(4) -0.9146(3) 0.0196(15) Uani 1 1 d . . . . .
N5 N -0.4951(5) 0.3600(3) -0.7148(4) 0.0214(15) Uani 1 1 d . . . . .
N6 N -0.6550(5) 0.3613(3) -0.6756(4) 0.0252(18) Uani 1 1 d . . . . .
N7 N -0.5572(5) 0.3487(3) -0.8293(3) 0.0192(16) Uani 1 1 d . . . . .
N8 N -0.2511(6) 0.3794(3) -0.7448(3) 0.0210(17) Uani 1 1 d . . . . .
N9 N -0.0879(5) 0.4151(3) -0.7578(3) 0.0239(17) Uani 1 1 d . . . A 1
N10 N -0.3990(5) 0.2289(3) -0.6983(3) 0.0214(17) Uani 1 1 d . . . A 1
N11 N -0.3575(6) 0.2194(3) -0.6031(3) 0.0269(18) Uani 1 1 d . . . A 1
N12 N -0.2679(5) 0.2349(4) -0.8513(4) 0.0247(18) Uani 1 1 d . . . A 1
N13 N -0.1933(6) 0.1396(3) -0.8640(4) 0.0260(18) Uani 1 1 d . . . A 1
N14 N -0.2019(5) 0.2535(3) -0.7382(3) 0.0211(17) Uani 1 1 d . . . A 1
C1 C -0.5403(6) 0.4167(4) -0.8443(4) 0.023(2) Uani 1 1 d . . . B 1
H1A H -0.5510 0.4435 -0.8088 0.028 Uiso 1 1 calc R . . B 1
H1B H -0.5913 0.4302 -0.8748 0.028 Uiso 1 1 calc R . . B 1
C2 C -0.4313(7) 0.4253(4) -0.8669(4) 0.023(2) Uani 1 1 d . . . B 1
C3 C -0.2698(7) 0.4101(4) -0.8882(4) 0.022(2) Uani 1 1 d . . . C 1
C4 C -0.1677(7) 0.3860(5) -0.8947(4) 0.029(2) Uani 1 1 d . . . C 1
H4 H -0.1512 0.3432 -0.8842 0.035 Uiso 1 1 calc R . . C 1
C5 C -0.0930(7) 0.4262(5) -0.9168(5) 0.035(2) Uani 1 1 d . . . C 1
H5 H -0.0232 0.4112 -0.9213 0.042 Uiso 1 1 calc R . . C 1
C6 C -0.1174(9) 0.4892(4) -0.9328(5) 0.042(3) Uani 1 1 d . . . C 1
H6 H -0.0635 0.5160 -0.9477 0.050 Uiso 1 1 calc R . . C 1
C7 C -0.2183(8) 0.5136(5) -0.9274(5) 0.038(3) Uani 1 1 d . . . C 1
H7 H -0.2352 0.5560 -0.9390 0.046 Uiso 1 1 calc R . . C 1
C8 C -0.2932(8) 0.4721(4) -0.9040(4) 0.028(2) Uani 1 1 d . . . C 1
C9 C -0.4556(9) 0.5401(5) -0.8982(6) 0.051(3) Uani 1 1 d . . . D 1
H9A H -0.5281 0.5329 -0.8856 0.077 Uiso 1 1 calc R . . D 1
H9B H -0.4241 0.5737 -0.8739 0.077 Uiso 1 1 calc R . . D 1
H9C H -0.4547 0.5531 -0.9398 0.077 Uiso 1 1 calc R . . D 1
C10 C -0.5849(6) 0.3124(4) -0.8832(4) 0.023(2) Uani 1 1 d . . . E 1
H10A H -0.5474 0.3302 -0.9177 0.028 Uiso 1 1 calc R . . E 1
H10B H -0.6611 0.3156 -0.8906 0.028 Uiso 1 1 calc R . . E 1
C11 C -0.5548(6) 0.2446(4) -0.8743(4) 0.021(2) Uani 1 1 d . . . E 1
C12 C -0.4876(6) 0.1584(4) -0.8392(4) 0.021(2) Uani 1 1 d . . . F 1
C13 C -0.4361(6) 0.1119(4) -0.8060(4) 0.023(2) Uani 1 1 d . . . F 1
H13 H -0.4059 0.1216 -0.7687 0.028 Uiso 1 1 calc R . . F 1
C14 C -0.4306(7) 0.0506(4) -0.8297(5) 0.030(2) Uani 1 1 d . . . F 1
H14 H -0.3947 0.0181 -0.8087 0.036 Uiso 1 1 calc R . . F 1
C15 C -0.4775(7) 0.0362(4) -0.8845(5) 0.032(2) Uani 1 1 d . . . F 1
H15 H -0.4726 -0.0061 -0.8994 0.038 Uiso 1 1 calc R . . F 1
C16 C -0.5300(7) 0.0813(4) -0.9169(4) 0.026(2) Uani 1 1 d . . . F 1
H16 H -0.5618 0.0714 -0.9536 0.032 Uiso 1 1 calc R . . F 1
C17 C -0.5340(6) 0.1422(4) -0.8930(4) 0.022(2) Uani 1 1 d . . . F 1
C18 C -0.6308(8) 0.2049(4) -0.9704(4) 0.033(2) Uani 1 1 d . . . G 1
H18A H -0.6345 0.1632 -0.9900 0.049 Uiso 1 1 calc R . . G 1
H18B H -0.7019 0.2209 -0.9633 0.049 Uiso 1 1 calc R . . G 1
H18C H -0.5929 0.2351 -0.9957 0.049 Uiso 1 1 calc R . . G 1
C19 C -0.6419(6) 0.3427(4) -0.7856(4) 0.0200(17) Uani 1 1 d . . . H 1
H19A H -0.6718 0.2991 -0.7869 0.024 Uiso 1 1 calc R . . H 1
H19B H -0.6985 0.3736 -0.7945 0.024 Uiso 1 1 calc R . . H 1
C20 C -0.5971(6) 0.3559(4) -0.7253(4) 0.022(2) Uani 1 1 d . . . H 1
C21 C -0.4852(8) 0.3684(4) -0.6541(5) 0.026(2) Uani 1 1 d . . . I 1
C22 C -0.3970(8) 0.3760(4) -0.6176(4) 0.032(2) Uani 1 1 d . . . I 1
H22 H -0.3283 0.3774 -0.6336 0.038 Uiso 1 1 calc R . . I 1
C23 C -0.4139(9) 0.3812(4) -0.5581(5) 0.036(3) Uani 1 1 d . . . I 1
H23 H -0.3554 0.3864 -0.5326 0.044 Uiso 1 1 calc R . . I 1
C24 C -0.5151(9) 0.3792(4) -0.5335(5) 0.039(3) Uani 1 1 d . . . I 1
H24 H -0.5233 0.3828 -0.4920 0.047 Uiso 1 1 calc R . . I 1
C25 C -0.6022(9) 0.3723(4) -0.5685(5) 0.036(3) Uani 1 1 d . . . I 1
H25 H -0.6703 0.3701 -0.5518 0.043 Uiso 1 1 calc R . . I 1
C26 C -0.5873(7) 0.3685(4) -0.6294(4) 0.027(2) Uani 1 1 d . . . I 1
C27 C -0.7688(7) 0.3569(5) -0.6702(5) 0.038(3) Uani 1 1 d . . . J 1
H27A H -0.7970 0.3985 -0.6582 0.056 Uiso 1 1 calc GR . . J 1
H27B H -0.7868 0.3247 -0.6405 0.056 Uiso 1 1 calc GR . . J 1
H27C H -0.7990 0.3447 -0.7083 0.056 Uiso 1 1 calc GR . . J 1
C28 C -0.1143(6) 0.2966(4) -0.7537(4) 0.0253(18) Uani 1 1 d . . . A 1
H28A H -0.0885 0.2864 -0.7939 0.030 Uiso 1 1 calc R . . A 1
H28B H -0.0558 0.2905 -0.7256 0.030 Uiso 1 1 calc R . . A 1
C29 C -0.1510(6) 0.3636(4) -0.7516(4) 0.020(2) Uani 1 1 d . . . A 1
C30 C -0.2528(7) 0.4466(4) -0.7460(4) 0.024(2) Uani 1 1 d . . . A 1
C31 C -0.3352(7) 0.4899(4) -0.7406(5) 0.028(2) Uani 1 1 d . . . A 1
H31 H -0.4051 0.4758 -0.7345 0.034 Uiso 1 1 calc R . . A 1
C32 C -0.3113(8) 0.5534(4) -0.7444(5) 0.030(2) Uani 1 1 d . . . A 1
H32 H -0.3662 0.5839 -0.7416 0.036 Uiso 1 1 calc R . . A 1
C33 C -0.2086(7) 0.5749(4) -0.7523(5) 0.031(2) Uani 1 1 d . . . A 1
H33 H -0.1955 0.6195 -0.7537 0.037 Uiso 1 1 calc R . . A 1
C34 C -0.1251(8) 0.5328(4) -0.7581(4) 0.031(2) Uani 1 1 d . . . A 1
H34 H -0.0555 0.5472 -0.7645 0.038 Uiso 1 1 calc R . . A 1
C35 C -0.1500(6) 0.4676(4) -0.7539(4) 0.026(2) Uani 1 1 d . . . A 1
C36 C 0.0243(6) 0.4146(5) -0.7657(5) 0.036(3) Uani 1 1 d . . . A 1
H36A H 0.0494 0.3704 -0.7662 0.053 Uiso 1 1 calc GR . . A 1
H36B H 0.0575 0.4377 -0.7330 0.053 Uiso 1 1 calc GR . . A 1
H36C H 0.0421 0.4354 -0.8031 0.053 Uiso 1 1 calc GR . . A 1
C37 C -0.2126(7) 0.2491(4) -0.6734(4) 0.027(2) Uani 1 1 d . . . A 1
H37A H -0.1951 0.2908 -0.6552 0.032 Uiso 1 1 calc R . . A 1
H37B H -0.1637 0.2166 -0.6578 0.032 Uiso 1 1 calc R . . A 1
C38 C -0.3235(7) 0.2311(4) -0.6583(4) 0.026(2) Uani 1 1 d . . . A 1
C39 C -0.4895(7) 0.2143(4) -0.6661(4) 0.024(2) Uani 1 1 d . . . A 1
C40 C -0.5929(6) 0.2074(4) -0.6849(4) 0.026(2) Uani 1 1 d . . . A 1
H40 H -0.6107 0.2092 -0.7256 0.032 Uiso 1 1 calc R . . A 1
C41 C -0.6684(7) 0.1978(5) -0.6422(5) 0.034(2) Uani 1 1 d . . . A 1
H41 H -0.7395 0.1930 -0.6537 0.041 Uiso 1 1 calc R . . A 1
C42 C -0.6419(8) 0.1951(5) -0.5820(4) 0.036(2) Uani 1 1 d . . . A 1
H42 H -0.6962 0.1894 -0.5538 0.044 Uiso 1 1 calc R . . A 1
C43 C -0.5401(8) 0.2004(5) -0.5623(4) 0.035(2) Uani 1 1 d . . . A 1
H43 H -0.5225 0.1977 -0.5216 0.042 Uiso 1 1 calc R . . A 1
C44 C -0.4641(7) 0.2099(4) -0.6062(4) 0.027(2) Uani 1 1 d . . . A 1
C45 C -0.2932(10) 0.2201(5) -0.5498(5) 0.048(3) Uani 1 1 d . . . A 1
H45A H -0.3370 0.2100 -0.5155 0.072 Uiso 1 1 calc R . . A 1
H45B H -0.2375 0.1881 -0.5534 0.072 Uiso 1 1 calc R . . A 1
H45C H -0.2620 0.2625 -0.5447 0.072 Uiso 1 1 calc R . . A 1
C46 C -0.1826(6) 0.1890(4) -0.7630(4) 0.025(2) Uani 1 1 d . . . A 1
H46A H -0.2243 0.1569 -0.7411 0.030 Uiso 1 1 calc R . . A 1
H46B H -0.1076 0.1778 -0.7588 0.030 Uiso 1 1 calc R . . A 1
C47 C -0.2128(6) 0.1884(4) -0.8267(4) 0.024(2) Uani 1 1 d . . . A 1
C48 C -0.2875(6) 0.2141(4) -0.9090(4) 0.022(2) Uani 1 1 d . . . A 1
C49 C -0.3444(7) 0.2421(5) -0.9550(4) 0.030(2) Uani 1 1 d . . . A 1
H49 H -0.3754 0.2830 -0.9506 0.036 Uiso 1 1 calc R . . A 1
C50 C -0.3539(7) 0.2084(5) -1.0068(4) 0.037(3) Uani 1 1 d . . . A 1
H50 H -0.3915 0.2268 -1.0388 0.044 Uiso 1 1 calc R . . A 1
C51 C -0.3098(8) 0.1481(5) -1.0137(5) 0.038(3) Uani 1 1 d . . . A 1
H51 H -0.3202 0.1257 -1.0497 0.046 Uiso 1 1 calc R . . A 1
C52 C -0.2510(8) 0.1200(5) -0.9692(5) 0.035(3) Uani 1 1 d . . . A 1
H52 H -0.2191 0.0793 -0.9742 0.041 Uiso 1 1 calc R . . A 1
C53 C -0.2411(6) 0.1543(4) -0.9169(4) 0.024(2) Uani 1 1 d . . . A 1
C54 C -0.1355(8) 0.0804(4) -0.8497(5) 0.037(2) Uani 1 1 d . . . A 1
H54A H -0.1326 0.0530 -0.8847 0.056 Uiso 1 1 calc R . . A 1
H54B H -0.0642 0.0912 -0.8372 0.056 Uiso 1 1 calc R . . A 1
H54C H -0.1715 0.0578 -0.8178 0.056 Uiso 1 1 calc R . . A 1
Cl1 Cl -0.12524(19) -0.26517(9) -0.67607(11) 0.0306(5) Uani 1 1 d . . . . .
O1 O -0.2203(5) -0.2878(4) -0.6507(4) 0.052(2) Uani 1 1 d . . . . .
O2 O -0.0994(8) -0.2046(4) -0.6522(4) 0.077(3) Uani 1 1 d . . . . .
O3 O -0.0448(5) -0.3102(5) -0.6652(5) 0.078(3) Uani 1 1 d . . . . .
O4 O -0.1375(6) -0.2574(4) -0.7386(3) 0.054(2) Uani 1 1 d . . . . .
Cl2 Cl -0.22957(19) 0.02303(12) -0.68150(15) 0.0466(8) Uani 1 1 d . . . . .
O5 O -0.2567(6) -0.0122(4) -0.7340(4) 0.060(3) Uani 1 1 d . . . . .
O6 O -0.2184(6) -0.0208(4) -0.6334(5) 0.066(3) Uani 1 1 d . . . . .
O7 O -0.1293(6) 0.0540(3) -0.6917(4) 0.055(2) Uani 1 1 d . . . . .
O8 O -0.3070(6) 0.0708(4) -0.6706(4) 0.066(3) Uani 1 1 d . . . . .
O13 O -0.0571(6) 0.1447(4) -0.6099(4) 0.053(2) Uani 1 1 d . . . . .
H13A H -0.0798 0.1139 -0.6386 0.064 Uiso 1 1 d R . . K .
C55 C 0.0438(8) 0.1662(6) -0.6256(6) 0.052(3) Uani 1 1 d . . . K 1
H55A H 0.0628 0.2030 -0.6012 0.078 Uiso 1 1 calc GR . . K 1
H55B H 0.0443 0.1786 -0.6673 0.078 Uiso 1 1 calc GR . . K 1
H55C H 0.0946 0.1318 -0.6193 0.078 Uiso 1 1 calc GR . . K 1
N15 N -0.4642(10) 0.3893(6) -1.0049(6) 0.071(4) Uani 1 1 d . . . . .
C56 C -0.4068(9) 0.4096(5) -1.0391(6) 0.045(3) Uani 1 1 d . . . L 1
C57 C -0.3358(9) 0.4336(6) -1.0831(6) 0.055(3) Uani 1 1 d . . . L 1
H57A H -0.2925 0.3985 -1.0980 0.083 Uiso 1 1 calc GR . . L 1
H57B H -0.2906 0.4663 -1.0655 0.083 Uiso 1 1 calc GR . . L 1
H57C H -0.3758 0.4523 -1.1157 0.083 Uiso 1 1 calc GR . . L 1
Cl3 Cl -0.0266(5) 0.3917(3) -0.5901(3) 0.0380(16) Uani 0.574(8) 1 d D U P M 1
O9 O 0.0555(15) 0.3873(11) -0.5461(8) 0.134(7) Uani 0.574(8) 1 d D U P M 1
O10 O -0.0189(15) 0.3367(8) -0.6281(9) 0.103(6) Uani 0.574(8) 1 d D U P M 1
O11 O -0.0034(12) 0.4459(6) -0.6262(6) 0.068(4) Uani 0.574(8) 1 d D U P M 1
O12 O -0.1259(14) 0.3970(12) -0.5606(11) 0.140(9) Uani 0.574(8) 1 d D U P M 1
Cl3A Cl -0.0767(10) 0.3846(5) -0.5830(5) 0.071(4) Uani 0.426(8) 1 d D U P M 2
O9A O -0.120(2) 0.4149(12) -0.6347(9) 0.134(7) Uani 0.426(8) 1 d D U P M 2
O10A O 0.0084(16) 0.3395(12) -0.5967(13) 0.103(6) Uani 0.426(8) 1 d D U P M 2
O11A O -0.0413(17) 0.4296(8) -0.5378(8) 0.068(4) Uani 0.426(8) 1 d D U P M 2
O12A O -0.1629(16) 0.3451(12) -0.5586(14) 0.140(9) Uani 0.426(8) 1 d D U P M 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 N1 2.488(7) . ?
Eu1 N3 2.470(7) . ?
Eu1 N5 2.495(7) . ?
Eu1 N7 2.694(7) . ?
Eu1 N8 2.477(7) . ?
Eu1 N10 2.478(7) . ?
Eu1 N12 2.492(7) . ?
Eu1 N14 2.675(7) . ?
Eu1 C11 3.261(9) . ?
Eu1 C29 3.270(8) . ?
N1 C2 1.309(10) . ?
N1 C3 1.398(11) . ?
N2 C2 1.371(11) . ?
N2 C8 1.359(12) . ?
N2 C9 1.455(11) . ?
N3 C11 1.304(12) . ?
N3 C12 1.403(11) . ?
N4 C11 1.358(11) . ?
N4 C17 1.385(11) . ?
N4 C18 1.451(11) . ?
N5 C20 1.326(10) . ?
N5 C21 1.392(13) . ?
N6 C20 1.352(11) . ?
N6 C26 1.366(12) . ?
N6 C27 1.461(11) . ?
N7 C1 1.479(11) . ?
N7 C10 1.481(11) . ?
N7 C19 1.473(11) . ?
N8 C29 1.330(10) . ?
N8 C30 1.407(11) . ?
N9 C29 1.354(11) . ?
N9 C35 1.359(11) . ?
N9 C36 1.443(10) . ?
N10 C38 1.324(11) . ?
N10 C39 1.401(11) . ?
N11 C38 1.346(12) . ?
N11 C44 1.378(12) . ?
N11 C45 1.461(13) . ?
N12 C47 1.325(11) . ?
N12 C48 1.402(12) . ?
N13 C47 1.350(11) . ?
N13 C53 1.380(12) . ?
N13 C54 1.477(11) . ?
N14 C28 1.480(10) . ?
N14 C37 1.477(12) . ?
N14 C46 1.484(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.495(12) . ?
C3 C4 1.406(12) . ?
C3 C8 1.379(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.366(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.405(14) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(15) . ?
C7 H7 0.9500 . ?
C7 C8 1.398(13) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.486(12) . ?
C12 C13 1.396(12) . ?
C12 C17 1.397(13) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.412(14) . ?
C15 H15 0.9500 . ?
C15 C16 1.371(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(13) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.507(13) . ?
C21 C22 1.407(14) . ?
C21 C26 1.419(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.370(14) . ?
C23 H23 0.9500 . ?
C23 C24 1.408(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.374(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.395(13) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.479(12) . ?
C30 C31 1.395(12) . ?
C30 C35 1.396(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.368(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.398(13) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(13) . ?
C34 H34 0.9500 . ?
C34 C35 1.406(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.504(13) . ?
C39 C40 1.396(12) . ?
C39 C44 1.397(13) . ?
C40 H40 0.9500 . ?
C40 C41 1.379(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.408(14) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(14) . ?
C43 H43 0.9500 . ?
C43 C44 1.404(13) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.494(13) . ?
C48 C49 1.399(13) . ?
C48 C53 1.397(12) . ?
C49 H49 0.9500 . ?
C49 C50 1.375(13) . ?
C50 H50 0.9500 . ?
C50 C51 1.391(14) . ?
C51 H51 0.9500 . ?
C51 C52 1.390(15) . ?
C52 H52 0.9500 . ?
C52 C53 1.392(13) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
Cl1 O1 1.424(7) . ?
Cl1 O2 1.418(8) . ?
Cl1 O3 1.415(8) . ?
Cl1 O4 1.433(8) . ?
Cl2 O5 1.442(9) . ?
Cl2 O6 1.431(9) . ?
Cl2 O7 1.454(7) . ?
Cl2 O8 1.427(8) . ?
O13 H13A 0.9600 . ?
O13 C55 1.411(13) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
N15 C56 1.146(15) . ?
C56 C57 1.439(17) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
Cl3 O9 1.449(11) . ?
Cl3 O10 1.443(11) . ?
Cl3 O11 1.430(10) . ?
Cl3 O12 1.438(11) . ?
Cl3A O9A 1.441(12) . ?
Cl3A O10A 1.472(12) . ?
Cl3A O11A 1.463(12) . ?
Cl3A O12A 1.483(12) . ?

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
N1 Eu1 N5 100.8(2) . . ?
N1 Eu1 N7 63.6(2) . . ?
N1 Eu1 N12 82.6(2) . . ?
N1 Eu1 N14 116.9(2) . . ?
N1 Eu1 C11 81.6(2) . . ?
N1 Eu1 C29 78.9(2) . . ?
N3 Eu1 N1 101.6(2) . . ?
N3 Eu1 N5 101.7(2) . . ?
N3 Eu1 N7 63.1(2) . . ?
N3 Eu1 N8 176.8(3) . . ?
N3 Eu1 N10 81.9(2) . . ?
N3 Eu1 N12 75.3(2) . . ?
N3 Eu1 N14 117.0(2) . . ?
N3 Eu1 C11 21.0(2) . . ?
N3 Eu1 C29 156.8(2) . . ?
N5 Eu1 N7 63.2(2) . . ?
N5 Eu1 N14 116.2(2) . . ?
N5 Eu1 C11 99.3(2) . . ?
N5 Eu1 C29 100.9(2) . . ?
N7 Eu1 C11 46.5(2) . . ?
N7 Eu1 C29 133.6(2) . . ?
N8 Eu1 N1 75.7(2) . . ?
N8 Eu1 N5 80.6(2) . . ?
N8 Eu1 N7 116.6(2) . . ?
N8 Eu1 N10 101.0(2) . . ?
N8 Eu1 N12 102.5(2) . . ?
N8 Eu1 N14 63.4(2) . . ?
N8 Eu1 C11 156.8(2) . . ?
N8 Eu1 C29 21.6(2) . . ?
N10 Eu1 N1 175.2(2) . . ?
N10 Eu1 N5 75.1(2) . . ?
N10 Eu1 N7 115.8(2) . . ?
N10 Eu1 N12 101.6(2) . . ?
N10 Eu1 N14 63.7(2) . . ?
N10 Eu1 C11 101.4(2) . . ?
N10 Eu1 C29 99.2(2) . . ?
N12 Eu1 N5 175.9(2) . . ?
N12 Eu1 N7 117.0(2) . . ?
N12 Eu1 N14 63.5(2) . . ?
N12 Eu1 C11 79.0(2) . . ?
N12 Eu1 C29 81.8(2) . . ?
N14 Eu1 N7 179.4(2) . . ?
N14 Eu1 C11 133.7(2) . . ?
N14 Eu1 C29 46.6(2) . . ?
C11 Eu1 C29 154.2(2) . . ?
C2 N1 Eu1 115.9(6) . . ?
C2 N1 C3 104.5(7) . . ?
C3 N1 Eu1 130.8(6) . . ?
C2 N2 C9 126.5(8) . . ?
C8 N2 C2 106.3(7) . . ?
C8 N2 C9 127.0(8) . . ?
C11 N3 Eu1 116.2(6) . . ?
C11 N3 C12 105.1(8) . . ?
C12 N3 Eu1 128.8(6) . . ?
C11 N4 C17 106.8(7) . . ?
C11 N4 C18 128.0(8) . . ?
C17 N4 C18 125.2(7) . . ?
C20 N5 Eu1 116.2(6) . . ?
C20 N5 C21 106.0(8) . . ?
C21 N5 Eu1 129.1(5) . . ?
C20 N6 C26 107.5(7) . . ?
C20 N6 C27 127.5(8) . . ?
C26 N6 C27 124.9(8) . . ?
C1 N7 Eu1 108.7(5) . . ?
C1 N7 C10 109.9(7) . . ?
C10 N7 Eu1 109.0(5) . . ?
C19 N7 Eu1 109.6(5) . . ?
C19 N7 C1 110.1(6) . . ?
C19 N7 C10 109.5(6) . . ?
C29 N8 Eu1 115.1(5) . . ?
C29 N8 C30 105.2(7) . . ?
C30 N8 Eu1 130.2(6) . . ?
C29 N9 C35 106.9(6) . . ?
C29 N9 C36 126.7(7) . . ?
C35 N9 C36 126.4(7) . . ?
C38 N10 Eu1 116.1(6) . . ?
C38 N10 C39 104.6(8) . . ?
C39 N10 Eu1 129.0(5) . . ?
C38 N11 C44 107.3(8) . . ?
C38 N11 C45 125.8(9) . . ?
C44 N11 C45 126.8(9) . . ?
C47 N12 Eu1 116.9(6) . . ?
C47 N12 C48 104.9(8) . . ?
C48 N12 Eu1 129.8(5) . . ?
C47 N13 C53 107.0(7) . . ?
C47 N13 C54 126.2(8) . . ?
C53 N13 C54 126.8(8) . . ?
C28 N14 Eu1 108.5(5) . . ?
C28 N14 C37 110.1(7) . . ?
C28 N14 C46 109.9(7) . . ?
C37 N14 Eu1 109.4(5) . . ?
C37 N14 C46 109.6(7) . . ?
C46 N14 Eu1 109.3(5) . . ?
N7 C1 H1A 109.8 . . ?
N7 C1 H1B 109.8 . . ?
N7 C1 C2 109.3(7) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
N1 C2 N2 113.0(7) . . ?
N1 C2 C1 123.8(8) . . ?
N2 C2 C1 123.1(7) . . ?
N1 C3 C4 129.8(8) . . ?
C8 C3 N1 109.4(8) . . ?
C8 C3 C4 120.7(8) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 C3 117.8(9) . . ?
C5 C4 H4 121.1 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(9) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 121.9(9) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 122.0 . . ?
C6 C7 C8 116.0(9) . . ?
C8 C7 H7 122.0 . . ?
N2 C8 C3 106.7(8) . . ?
N2 C8 C7 130.8(9) . . ?
C3 C8 C7 122.4(9) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N7 C10 H10A 110.0 . . ?
N7 C10 H10B 110.0 . . ?
N7 C10 C11 108.5(7) . . ?
H10A C10 H10B 108.4 . . ?
C11 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
N3 C11 Eu1 42.8(4) . . ?
N3 C11 N4 113.5(8) . . ?
N3 C11 C10 123.9(8) . . ?
N4 C11 Eu1 144.9(5) . . ?
N4 C11 C10 122.5(8) . . ?
C10 C11 Eu1 85.2(5) . . ?
C13 C12 N3 130.9(9) . . ?
C13 C12 C17 120.0(8) . . ?
C17 C12 N3 109.1(8) . . ?
C12 C13 H13 121.3 . . ?
C12 C13 C14 117.3(9) . . ?
C14 C13 H13 121.3 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.0(9) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 122.0(9) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 H16 121.8 . . ?
C15 C16 C17 116.3(9) . . ?
C17 C16 H16 121.8 . . ?
N4 C17 C12 105.5(7) . . ?
C16 C17 N4 131.2(9) . . ?
C16 C17 C12 123.3(9) . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N7 C19 H19A 110.0 . . ?
N7 C19 H19B 110.0 . . ?
N7 C19 C20 108.3(6) . . ?
H19A C19 H19B 108.4 . . ?
C20 C19 H19A 110.0 . . ?
C20 C19 H19B 110.0 . . ?
N5 C20 N6 112.5(8) . . ?
N5 C20 C19 123.2(8) . . ?
N6 C20 C19 124.2(7) . . ?
N5 C21 C22 131.9(9) . . ?
N5 C21 C26 107.8(8) . . ?
C22 C21 C26 120.3(10) . . ?
C21 C22 H22 121.3 . . ?
C23 C22 C21 117.5(10) . . ?
C23 C22 H22 121.3 . . ?
C22 C23 H23 118.9 . . ?
C22 C23 C24 122.1(11) . . ?
C24 C23 H23 118.9 . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.2(10) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 121.1 . . ?
C24 C25 C26 117.8(10) . . ?
C26 C25 H25 121.1 . . ?
N6 C26 C21 106.2(8) . . ?
N6 C26 C25 132.7(9) . . ?
C25 C26 C21 121.0(9) . . ?
N6 C27 H27A 109.5 . . ?
N6 C27 H27B 109.5 . . ?
N6 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N14 C28 H28A 109.8 . . ?
N14 C28 H28B 109.8 . . ?
N14 C28 C29 109.3(7) . . ?
H28A C28 H28B 108.3 . . ?
C29 C28 H28A 109.8 . . ?
C29 C28 H28B 109.8 . . ?
N8 C29 Eu1 43.3(4) . . ?
N8 C29 N9 112.7(7) . . ?
N8 C29 C28 123.0(7) . . ?
N9 C29 Eu1 145.5(6) . . ?
N9 C29 C28 124.3(7) . . ?
C28 C29 Eu1 83.9(4) . . ?
C31 C30 N8 131.3(8) . . ?
C31 C30 C35 121.0(8) . . ?
C35 C30 N8 107.7(8) . . ?
C30 C31 H31 121.3 . . ?
C32 C31 C30 117.3(8) . . ?
C32 C31 H31 121.3 . . ?
C31 C32 H32 119.0 . . ?
C31 C32 C33 122.0(9) . . ?
C33 C32 H32 119.0 . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.9(8) . . ?
C34 C33 H33 119.1 . . ?
C33 C34 H34 122.1 . . ?
C33 C34 C35 115.8(8) . . ?
C35 C34 H34 122.1 . . ?
N9 C35 C30 107.6(7) . . ?
N9 C35 C34 130.5(8) . . ?
C30 C35 C34 121.9(8) . . ?
N9 C36 H36A 109.5 . . ?
N9 C36 H36B 109.5 . . ?
N9 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N14 C37 H37A 109.8 . . ?
N14 C37 H37B 109.8 . . ?
N14 C37 C38 109.3(8) . . ?
H37A C37 H37B 108.3 . . ?
C38 C37 H37A 109.8 . . ?
C38 C37 H37B 109.8 . . ?
N10 C38 N11 113.2(8) . . ?
N10 C38 C37 122.5(9) . . ?
N11 C38 C37 124.2(9) . . ?
C40 C39 N10 130.1(9) . . ?
C44 C39 N10 109.2(8) . . ?
C44 C39 C40 120.6(9) . . ?
C39 C40 H40 121.2 . . ?
C41 C40 C39 117.5(9) . . ?
C41 C40 H40 121.2 . . ?
C40 C41 H41 119.4 . . ?
C40 C41 C42 121.2(9) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 H42 118.8 . . ?
C43 C42 C41 122.5(9) . . ?
C43 C42 H42 118.8 . . ?
C42 C43 H43 122.2 . . ?
C42 C43 C44 115.7(9) . . ?
C44 C43 H43 122.2 . . ?
N11 C44 C39 105.6(8) . . ?
N11 C44 C43 131.8(9) . . ?
C39 C44 C43 122.5(9) . . ?
N11 C45 H45A 109.5 . . ?
N11 C45 H45B 109.5 . . ?
N11 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N14 C46 H46A 109.8 . . ?
N14 C46 H46B 109.8 . . ?
N14 C46 C47 109.2(7) . . ?
H46A C46 H46B 108.3 . . ?
C47 C46 H46A 109.8 . . ?
C47 C46 H46B 109.8 . . ?
N12 C47 N13 113.1(9) . . ?
N12 C47 C46 122.5(8) . . ?
N13 C47 C46 124.3(8) . . ?
C49 C48 N12 131.1(8) . . ?
C49 C48 C53 120.0(9) . . ?
C53 C48 N12 108.8(8) . . ?
C48 C49 H49 121.1 . . ?
C50 C49 C48 117.9(10) . . ?
C50 C49 H49 121.1 . . ?
C49 C50 H50 119.1 . . ?
C49 C50 C51 121.7(10) . . ?
C51 C50 H50 119.1 . . ?
C50 C51 H51 119.3 . . ?
C52 C51 C50 121.4(10) . . ?
C52 C51 H51 119.3 . . ?
C51 C52 H52 121.7 . . ?
C53 C52 C51 116.7(9) . . ?
C53 C52 H52 121.7 . . ?
N13 C53 C48 106.1(8) . . ?
N13 C53 C52 131.6(9) . . ?
C52 C53 C48 122.2(9) . . ?
N13 C54 H54A 109.5 . . ?
N13 C54 H54B 109.5 . . ?
N13 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O1 Cl1 O4 110.1(5) . . ?
O2 Cl1 O1 110.0(5) . . ?
O2 Cl1 O4 107.5(5) . . ?
O3 Cl1 O1 109.1(5) . . ?
O3 Cl1 O2 111.2(6) . . ?
O3 Cl1 O4 109.0(6) . . ?
O5 Cl2 O7 108.0(5) . . ?
O6 Cl2 O5 108.9(5) . . ?
O6 Cl2 O7 108.6(5) . . ?
O8 Cl2 O5 109.6(6) . . ?
O8 Cl2 O6 112.7(6) . . ?
O8 Cl2 O7 108.9(5) . . ?
C55 O13 H13A 108.5 . . ?
O13 C55 H55A 109.5 . . ?
O13 C55 H55B 109.5 . . ?
O13 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N15 C56 C57 178.3(14) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O10 Cl3 O9 108.1(12) . . ?
O11 Cl3 O9 107.1(11) . . ?
O11 Cl3 O10 106.1(11) . . ?
O11 Cl3 O12 112.8(12) . . ?
O12 Cl3 O9 108.9(13) . . ?
O12 Cl3 O10 113.5(13) . . ?
O9A Cl3A O10A 113.3(16) . . ?
O9A Cl3A O11A 113.8(13) . . ?
O9A Cl3A O12A 105.2(14) . . ?
O10A Cl3A O12A 105.6(14) . . ?
O11A Cl3A O10A 109.4(13) . . ?
O11A Cl3A O12A 109.1(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 N1 C2 N2 152.2(6) . . . . ?
Eu1 N1 C2 C1 -26.6(11) . . . . ?
Eu1 N1 C3 C4 32.5(14) . . . . ?
Eu1 N1 C3 C8 -145.1(6) . . . . ?
Eu1 N3 C11 N4 147.6(6) . . . . ?
Eu1 N3 C11 C10 -29.2(10) . . . . ?
Eu1 N3 C12 C13 36.1(14) . . . . ?
Eu1 N3 C12 C17 -142.4(6) . . . . ?
Eu1 N5 C20 N6 151.0(5) . . . . ?
Eu1 N5 C20 C19 -25.6(10) . . . . ?
Eu1 N5 C21 C22 34.9(13) . . . . ?
Eu1 N5 C21 C26 -145.1(6) . . . . ?
Eu1 N7 C1 C2 36.3(9) . . . . ?
Eu1 N7 C10 C11 35.6(7) . . . . ?
Eu1 N7 C19 C20 38.1(6) . . . . ?
Eu1 N8 C29 N9 149.1(6) . . . . ?
Eu1 N8 C29 C28 -29.2(11) . . . . ?
Eu1 N8 C30 C31 37.0(14) . . . . ?
Eu1 N8 C30 C35 -143.3(7) . . . . ?
Eu1 N10 C38 N11 148.2(6) . . . . ?
Eu1 N10 C38 C37 -28.1(10) . . . . ?
Eu1 N10 C39 C40 35.7(12) . . . . ?
Eu1 N10 C39 C44 -141.1(6) . . . . ?
Eu1 N12 C47 N13 152.8(6) . . . . ?
Eu1 N12 C47 C46 -23.4(10) . . . . ?
Eu1 N12 C48 C49 31.5(13) . . . . ?
Eu1 N12 C48 C53 -147.0(6) . . . . ?
Eu1 N14 C28 C29 37.3(8) . . . . ?
Eu1 N14 C37 C38 36.1(8) . . . . ?
Eu1 N14 C46 C47 38.2(8) . . . . ?
N1 C3 C4 C5 -176.8(9) . . . . ?
N1 C3 C8 N2 -0.8(11) . . . . ?
N1 C3 C8 C7 178.2(9) . . . . ?
N3 C12 C13 C14 -176.2(9) . . . . ?
N3 C12 C17 N4 -0.5(10) . . . . ?
N3 C12 C17 C16 177.0(8) . . . . ?
N5 C21 C22 C23 -177.9(9) . . . . ?
N5 C21 C26 N6 -0.9(9) . . . . ?
N5 C21 C26 C25 176.1(7) . . . . ?
N7 C1 C2 N1 -9.7(13) . . . . ?
N7 C1 C2 N2 171.7(8) . . . . ?
N7 C10 C11 Eu1 -27.2(6) . . . . ?
N7 C10 C11 N3 -7.7(11) . . . . ?
N7 C10 C11 N4 175.8(7) . . . . ?
N7 C19 C20 N5 -11.3(10) . . . . ?
N7 C19 C20 N6 172.5(7) . . . . ?
N8 C30 C31 C32 -179.2(10) . . . . ?
N8 C30 C35 N9 0.4(10) . . . . ?
N8 C30 C35 C34 178.9(9) . . . . ?
N10 C39 C40 C41 -174.9(9) . . . . ?
N10 C39 C44 N11 -2.3(9) . . . . ?
N10 C39 C44 C43 175.2(8) . . . . ?
N12 C48 C49 C50 -177.2(9) . . . . ?
N12 C48 C53 N13 -0.3(9) . . . . ?
N12 C48 C53 C52 177.2(8) . . . . ?
N14 C28 C29 Eu1 -28.2(6) . . . . ?
N14 C28 C29 N8 -8.6(12) . . . . ?
N14 C28 C29 N9 173.3(8) . . . . ?
N14 C37 C38 N10 -8.3(12) . . . . ?
N14 C37 C38 N11 175.8(8) . . . . ?
N14 C46 C47 N12 -12.8(11) . . . . ?
N14 C46 C47 N13 171.5(7) . . . . ?
C1 N7 C10 C11 154.7(7) . . . . ?
C1 N7 C19 C20 -81.5(8) . . . . ?
C2 N1 C3 C4 177.4(9) . . . . ?
C2 N1 C3 C8 -0.1(10) . . . . ?
C2 N2 C8 C3 1.4(10) . . . . ?
C2 N2 C8 C7 -177.5(11) . . . . ?
C3 N1 C2 N2 1.1(10) . . . . ?
C3 N1 C2 C1 -177.7(9) . . . . ?
C3 C4 C5 C6 -0.5(15) . . . . ?
C4 C3 C8 N2 -178.6(8) . . . . ?
C4 C3 C8 C7 0.4(15) . . . . ?
C4 C5 C6 C7 -0.4(17) . . . . ?
C5 C6 C7 C8 1.3(16) . . . . ?
C6 C7 C8 N2 177.5(10) . . . . ?
C6 C7 C8 C3 -1.3(15) . . . . ?
C8 N2 C2 N1 -1.6(11) . . . . ?
C8 N2 C2 C1 177.2(9) . . . . ?
C8 C3 C4 C5 0.5(14) . . . . ?
C9 N2 C2 N1 -177.7(10) . . . . ?
C9 N2 C2 C1 1.1(16) . . . . ?
C9 N2 C8 C3 177.5(10) . . . . ?
C9 N2 C8 C7 -1.4(18) . . . . ?
C10 N7 C1 C2 -82.9(9) . . . . ?
C10 N7 C19 C20 157.6(6) . . . . ?
C11 N3 C12 C13 179.6(9) . . . . ?
C11 N3 C12 C17 1.1(10) . . . . ?
C11 N4 C17 C12 -0.2(9) . . . . ?
C11 N4 C17 C16 -177.5(9) . . . . ?
C12 N3 C11 Eu1 -148.9(9) . . . . ?
C12 N3 C11 N4 -1.3(10) . . . . ?
C12 N3 C11 C10 -178.1(8) . . . . ?
C12 C13 C14 C15 -1.4(13) . . . . ?
C13 C12 C17 N4 -179.2(7) . . . . ?
C13 C12 C17 C16 -1.6(14) . . . . ?
C13 C14 C15 C16 0.2(15) . . . . ?
C14 C15 C16 C17 0.3(14) . . . . ?
C15 C16 C17 N4 177.3(9) . . . . ?
C15 C16 C17 C12 0.4(13) . . . . ?
C17 N4 C11 Eu1 40.4(12) . . . . ?
C17 N4 C11 N3 1.0(10) . . . . ?
C17 N4 C11 C10 177.9(7) . . . . ?
C17 C12 C13 C14 2.1(13) . . . . ?
C18 N4 C11 Eu1 -138.4(9) . . . . ?
C18 N4 C11 N3 -177.8(8) . . . . ?
C18 N4 C11 C10 -1.0(13) . . . . ?
C18 N4 C17 C12 178.6(8) . . . . ?
C18 N4 C17 C16 1.4(14) . . . . ?
C19 N7 C1 C2 156.4(7) . . . . ?
C19 N7 C10 C11 -84.3(8) . . . . ?
C20 N5 C21 C22 -179.6(9) . . . . ?
C20 N5 C21 C26 0.4(9) . . . . ?
C20 N6 C26 C21 1.1(9) . . . . ?
C20 N6 C26 C25 -175.5(9) . . . . ?
C21 N5 C20 N6 0.2(9) . . . . ?
C21 N5 C20 C19 -176.3(7) . . . . ?
C21 C22 C23 C24 0.0(14) . . . . ?
C22 C21 C26 N6 179.1(8) . . . . ?
C22 C21 C26 C25 -3.9(13) . . . . ?
C22 C23 C24 C25 -0.4(15) . . . . ?
C23 C24 C25 C26 -1.2(14) . . . . ?
C24 C25 C26 N6 179.5(9) . . . . ?
C24 C25 C26 C21 3.3(13) . . . . ?
C26 N6 C20 N5 -0.9(9) . . . . ?
C26 N6 C20 C19 175.6(7) . . . . ?
C26 C21 C22 C23 2.1(13) . . . . ?
C27 N6 C20 N5 -177.8(8) . . . . ?
C27 N6 C20 C19 -1.3(13) . . . . ?
C27 N6 C26 C21 178.1(8) . . . . ?
C27 N6 C26 C25 1.5(15) . . . . ?
C28 N14 C37 C38 155.3(7) . . . . ?
C28 N14 C46 C47 -80.8(8) . . . . ?
C29 N8 C30 C31 -179.5(10) . . . . ?
C29 N8 C30 C35 0.2(10) . . . . ?
C29 N9 C35 C30 -0.8(10) . . . . ?
C29 N9 C35 C34 -179.1(10) . . . . ?
C30 N8 C29 Eu1 -149.9(9) . . . . ?
C30 N8 C29 N9 -0.8(10) . . . . ?
C30 N8 C29 C28 -179.1(8) . . . . ?
C30 C31 C32 C33 -1.2(15) . . . . ?
C31 C30 C35 N9 -179.9(9) . . . . ?
C31 C30 C35 C34 -1.4(15) . . . . ?
C31 C32 C33 C34 1.6(16) . . . . ?
C32 C33 C34 C35 -1.7(14) . . . . ?
C33 C34 C35 N9 179.7(10) . . . . ?
C33 C34 C35 C30 1.7(14) . . . . ?
C35 N9 C29 Eu1 39.4(13) . . . . ?
C35 N9 C29 N8 1.0(11) . . . . ?
C35 N9 C29 C28 179.3(9) . . . . ?
C35 C30 C31 C32 1.1(14) . . . . ?
C36 N9 C29 Eu1 -142.0(9) . . . . ?
C36 N9 C29 N8 179.6(9) . . . . ?
C36 N9 C29 C28 -2.1(15) . . . . ?
C36 N9 C35 C30 -179.4(9) . . . . ?
C36 N9 C35 C34 2.3(16) . . . . ?
C37 N14 C28 C29 -82.4(9) . . . . ?
C37 N14 C46 C47 158.0(7) . . . . ?
C38 N10 C39 C40 178.4(9) . . . . ?
C38 N10 C39 C44 1.5(9) . . . . ?
C38 N11 C44 C39 2.1(9) . . . . ?
C38 N11 C44 C43 -175.1(10) . . . . ?
C39 N10 C38 N11 -0.2(9) . . . . ?
C39 N10 C38 C37 -176.5(8) . . . . ?
C39 C40 C41 C42 -0.1(14) . . . . ?
C40 C39 C44 N11 -179.5(7) . . . . ?
C40 C39 C44 C43 -1.9(13) . . . . ?
C40 C41 C42 C43 -1.4(16) . . . . ?
C41 C42 C43 C44 1.2(15) . . . . ?
C42 C43 C44 N11 177.3(9) . . . . ?
C42 C43 C44 C39 0.5(14) . . . . ?
C44 N11 C38 N10 -1.2(10) . . . . ?
C44 N11 C38 C37 175.0(8) . . . . ?
C44 C39 C40 C41 1.7(13) . . . . ?
C45 N11 C38 N10 -178.5(8) . . . . ?
C45 N11 C38 C37 -2.2(14) . . . . ?
C45 N11 C44 C39 179.3(8) . . . . ?
C45 N11 C44 C43 2.1(16) . . . . ?
C46 N14 C28 C29 156.8(7) . . . . ?
C46 N14 C37 C38 -83.7(8) . . . . ?
C47 N12 C48 C49 177.9(9) . . . . ?
C47 N12 C48 C53 -0.6(9) . . . . ?
C47 N13 C53 C48 1.0(9) . . . . ?
C47 N13 C53 C52 -176.1(9) . . . . ?
C48 N12 C47 N13 1.3(10) . . . . ?
C48 N12 C47 C46 -174.9(8) . . . . ?
C48 C49 C50 C51 0.7(13) . . . . ?
C49 C48 C53 N13 -178.9(8) . . . . ?
C49 C48 C53 C52 -1.5(13) . . . . ?
C49 C50 C51 C52 -2.3(15) . . . . ?
C50 C51 C52 C53 1.9(14) . . . . ?
C51 C52 C53 N13 176.7(9) . . . . ?
C51 C52 C53 C48 0.0(13) . . . . ?
C53 N13 C47 N12 -1.4(10) . . . . ?
C53 N13 C47 C46 174.6(8) . . . . ?
C53 C48 C49 C50 1.2(12) . . . . ?
C54 N13 C47 N12 -179.0(8) . . . . ?
C54 N13 C47 C46 -2.9(14) . . . . ?
C54 N13 C53 C48 178.5(8) . . . . ?
C54 N13 C53 C52 1.4(16) . . . . ?

_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_exp_2814_2
_database_code_depnum_ccdc_archive 'CCDC 2032176'
loop_
_audit_author_name
_audit_author_address
'Mei Pan'
;sysu
China
;
_audit_update_record             
;
2020-09-15 deposited with the CCDC.	2020-10-25 downloaded from the CCDC.
;
_audit_creation_date             2020-06-30
_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         'C54 H54 Gd N14, 3(Cl O4), C H4 O, C2 H3 N'
_chemical_formula_sum            'C57 H61 Cl3 Gd N15 O13'
_chemical_formula_weight         1427.80
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.7306(7)
_cell_length_b                   20.959(2)
_cell_length_c                   22.596(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6029.1(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3536
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.0600
_cell_measurement_theta_min      3.9810
_shelx_estimated_absorpt_T_max   0.438
_shelx_estimated_absorpt_T_min   0.388
_exptl_absorpt_coefficient_mu    8.985
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2908
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1074
_diffrn_reflns_av_unetI/netI     0.1448
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15018
_diffrn_reflns_point_group_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        66.999
_diffrn_reflns_theta_max         66.999
_diffrn_reflns_theta_min         3.913
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  24.00   1.00    5.00    --  -41.14  57.00   0.00   91
  2  ω     55.00 128.00   1.00    5.00    --   41.14-178.00-150.00   73
  3  ω     51.00 137.00   1.00   10.00    --  108.31 -61.00   0.00   86
  4  ω     42.00 128.00   1.00   10.00    --  108.31 -77.00 -90.00   86
  5  ω     35.00 117.00   1.00   10.00    --  108.31-125.00 -90.00   82
  6  ω     32.00 116.00   1.00   10.00    --  108.31 -30.00-120.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.686
_reflns_Friedel_fraction_full    0.822
_reflns_Friedel_fraction_max     0.822
_reflns_number_gt                7729
_reflns_number_total             9726
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.229
_refine_diff_density_min         -2.377
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details 
;
 Flack x determined using 2063 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.015(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         9726
_refine_ls_number_restraints     844
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0784
_refine_ls_restrained_S_all      0.985
_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)+(0.0967P)²+5.9531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1898
_refine_ls_wR_factor_ref         0.2145
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
O12 \\sim Cl3 \\sim O9 \\sim O10 \\sim O11: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(O11) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C19(H19A,H19B), C36(H36A,H36B), C37(H37A,H37B),
 C46(H46A,H46B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C14(H14), C15(H15), C16(H16), C17(H17),
 C22(H22), C23(H23), C24(H24), C25(H25), C29(H29), C30(H30), C31(H31), C32(H32),
  C40(H40), C41(H41), C42(H42), C43(H43), C49(H49), C50(H50), C51(H51), C52(H52)
4.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C12(H12A,H12B,H12C), C27(H27A,H27B,H27C), C34(H34A,H34B,
 H34C), C45(H45A,H45B,H45C), C53(H53A,H53B,H53C), C56(H56A,H56B,H56C), C55(H55A,
 H55B,H55C)
4.d Idealised tetrahedral OH refined as rotating group:
 O13(H13)
;
_atom_sites_solution_hydrogens   geom
_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 0.37658(5) 0.69914(3) 0.28368(4) 0.0204(2) Uani 1 1 d . U . . .
N1 N 0.3986(8) 0.7708(5) 0.1979(6) 0.026(2) Uani 1 1 d . U . . .
N2 N 0.3562(9) 0.7812(6) 0.1026(6) 0.032(3) Uani 1 1 d . U . . .
N3 N 0.2004(9) 0.7462(5) 0.2373(6) 0.025(2) Uani 1 1 d . U . . .
N4 N 0.2518(8) 0.6209(5) 0.2450(7) 0.028(3) Uani 1 1 d . U . . .
N5 N 0.0855(8) 0.5855(5) 0.2580(6) 0.024(3) Uani 1 1 d . U . . .
N6 N 0.2669(8) 0.7666(6) 0.3504(6) 0.026(2) Uani 1 1 d . U . . .
N7 N 0.1913(9) 0.8618(5) 0.3631(7) 0.031(3) Uani 1 1 d . U . . .
N8 N 0.5000(9) 0.7762(5) 0.3281(6) 0.025(2) Uani 1 1 d . U . . .
N9 N 0.5747(8) 0.8029(6) 0.4131(6) 0.026(2) Uani 1 1 d . U . . .
N10 N 0.5558(8) 0.6501(5) 0.3288(6) 0.024(2) Uani 1 1 d . U . . .
N11 N 0.3570(9) 0.6192(5) 0.3639(6) 0.029(3) Uani 1 1 d . U . . .
N12 N 0.3943(9) 0.5196(6) 0.3914(7) 0.032(3) Uani 1 1 d . U . . .
N13 N 0.4936(8) 0.6403(5) 0.2151(7) 0.026(2) Uani 1 1 d . U . . .
N14 N 0.6541(8) 0.6383(5) 0.1758(6) 0.026(2) Uani 1 1 d . U . . .
C1 C 0.2520(11) 0.5526(6) 0.2456(7) 0.027(3) Uani 1 1 d . U . . .
C2 C 0.3097(12) 0.4463(7) 0.2447(8) 0.036(4) Uani 1 1 d . U . . .
H2 H 0.363188 0.416206 0.242211 0.044 Uiso 1 1 calc R . . . .
C3 C 0.3344(11) 0.5116(7) 0.2399(8) 0.031(4) Uani 1 1 d . U . . .
H3 H 0.402558 0.525771 0.233206 0.037 Uiso 1 1 calc R . . . .
C4 C 0.2075(11) 0.4264(7) 0.2530(8) 0.033(4) Uani 1 1 d . U . . .
H4 H 0.194697 0.382719 0.254968 0.040 Uiso 1 1 calc R . . . .
C5 C 0.1233(12) 0.4672(7) 0.2585(8) 0.037(4) Uani 1 1 d . U . . .
H5 H 0.054988 0.452880 0.264341 0.044 Uiso 1 1 calc R . . . .
C6 C 0.1490(10) 0.5327(7) 0.2547(7) 0.026(3) Uani 1 1 d . U . . .
C7 C -0.0269(10) 0.5851(8) 0.2667(9) 0.040(5) Uani 1 1 d . U . . .
H7A H -0.060182 0.565716 0.233059 0.061 Uiso 1 1 calc GR . . . .
H7B H -0.051605 0.628066 0.271078 0.061 Uiso 1 1 calc GR . . . .
H7C H -0.043500 0.561110 0.301664 0.061 Uiso 1 1 calc GR . . . .
C8 C 0.1499(9) 0.6357(6) 0.2511(7) 0.024(3) Uani 1 1 d . U . . .
C9 C 0.1137(9) 0.7044(6) 0.2532(7) 0.027(3) Uani 1 1 d . U . . .
H9A H 0.055925 0.710556 0.225735 0.032 Uiso 1 1 calc R . . . .
H9B H 0.088990 0.714693 0.292644 0.032 Uiso 1 1 calc R . . . .
C10 C 0.2126(10) 0.7512(7) 0.1714(7) 0.026(3) Uani 1 1 d . U . . .
H10A H 0.194779 0.710829 0.152973 0.032 Uiso 1 1 calc R . . . .
H10B H 0.165584 0.783646 0.156043 0.032 Uiso 1 1 calc R . . . .
C11 C 0.3227(11) 0.7682(6) 0.1574(7) 0.026(3) Uani 1 1 d . U . . .
C12 C 0.2925(15) 0.7834(9) 0.0491(8) 0.046(4) Uani 1 1 d . U . . .
H12A H 0.219556 0.780992 0.059582 0.069 Uiso 1 1 calc GR . . . .
H12B H 0.310366 0.747943 0.024141 0.069 Uiso 1 1 calc GR . . . .
H12C H 0.305739 0.822544 0.028434 0.069 Uiso 1 1 calc GR . . . .
C13 C 0.4642(11) 0.7901(6) 0.1040(7) 0.027(3) Uani 1 1 d . U . . .
C14 C 0.5399(13) 0.8013(8) 0.0616(8) 0.037(3) Uani 1 1 d . U . . .
H14 H 0.522574 0.805840 0.021816 0.044 Uiso 1 1 calc R . . . .
C15 C 0.6418(13) 0.8053(7) 0.0807(8) 0.039(3) Uani 1 1 d . U . . .
H15 H 0.694826 0.810458 0.052853 0.047 Uiso 1 1 calc R . . . .
C16 C 0.6696(12) 0.8020(7) 0.1417(8) 0.036(3) Uani 1 1 d . U . . .
H16 H 0.739446 0.806427 0.153088 0.043 Uiso 1 1 calc R . . . .
C17 C 0.5925(10) 0.7921(7) 0.1842(8) 0.033(3) Uani 1 1 d . U . . .
H17 H 0.609816 0.789893 0.224177 0.039 Uiso 1 1 calc R . . . .
C18 C 0.4896(10) 0.7858(6) 0.1659(7) 0.024(3) Uani 1 1 d . U . . .
C19 C 0.1790(10) 0.8124(6) 0.2621(7) 0.027(3) Uani 1 1 d . U . . .
H19A H 0.218747 0.844078 0.240229 0.032 Uiso 1 1 calc R . . . .
H19B H 0.104904 0.822557 0.258594 0.032 Uiso 1 1 calc R . . . .
C20 C 0.2113(9) 0.8129(7) 0.3263(7) 0.026(3) Uani 1 1 d . U . . .
C21 C 0.2874(9) 0.7869(7) 0.4087(7) 0.027(3) Uani 1 1 d . U . . .
C22 C 0.3420(11) 0.7587(8) 0.4547(8) 0.034(3) Uani 1 1 d . U . . .
H22 H 0.370524 0.718091 0.450467 0.041 Uiso 1 1 calc R . . . .
C23 C 0.3534(11) 0.7919(9) 0.5066(8) 0.040(3) Uani 1 1 d . U . . .
H23 H 0.391624 0.773971 0.537530 0.048 Uiso 1 1 calc R . . . .
C24 C 0.3082(13) 0.8522(10) 0.5138(9) 0.046(4) Uani 1 1 d . U . . .
H24 H 0.317439 0.873715 0.549397 0.055 Uiso 1 1 calc R . . . .
C25 C 0.2498(13) 0.8808(9) 0.4692(9) 0.045(4) Uani 1 1 d . U . . .
H25 H 0.219092 0.920706 0.474158 0.054 Uiso 1 1 calc R . . . .
C26 C 0.2394(10) 0.8466(7) 0.4163(8) 0.029(3) Uani 1 1 d . U . . .
C27 C 0.1343(14) 0.9198(7) 0.3481(9) 0.042(4) Uani 1 1 d . U . . .
H27A H 0.183215 0.954097 0.342192 0.063 Uiso 1 1 calc GR . . . .
H27B H 0.087174 0.930553 0.379722 0.063 Uiso 1 1 calc GR . . . .
H27C H 0.094832 0.913099 0.312398 0.063 Uiso 1 1 calc GR . . . .
C28 C 0.4853(10) 0.8427(7) 0.3383(8) 0.027(3) Uani 1 1 d . U . . .
C29 C 0.4333(10) 0.8873(7) 0.3045(8) 0.030(3) Uani 1 1 d . U . . .
H29 H 0.403043 0.876810 0.268317 0.036 Uiso 1 1 calc R . . . .
C30 C 0.4283(12) 0.9492(7) 0.3275(8) 0.034(3) Uani 1 1 d . U . . .
H30 H 0.393343 0.980621 0.306158 0.041 Uiso 1 1 calc R . . . .
C31 C 0.4753(11) 0.9652(7) 0.3823(8) 0.034(3) Uani 1 1 d . U . . .
H31 H 0.470700 1.006840 0.396199 0.040 Uiso 1 1 calc R . . . .
C32 C 0.5270(11) 0.9209(7) 0.4150(8) 0.034(3) Uani 1 1 d . U . . .
H32 H 0.558126 0.930872 0.451081 0.041 Uiso 1 1 calc R . . . .
C33 C 0.5306(10) 0.8588(7) 0.3912(8) 0.030(3) Uani 1 1 d . U . . .
C34 C 0.6290(12) 0.7961(7) 0.4705(7) 0.033(3) Uani 1 1 d . U . . .
H34A H 0.687908 0.824602 0.471936 0.049 Uiso 1 1 calc GR . . . .
H34B H 0.653058 0.752940 0.475024 0.049 Uiso 1 1 calc GR . . . .
H34C H 0.581148 0.806229 0.502019 0.049 Uiso 1 1 calc GR . . . .
C35 C 0.5538(9) 0.7553(6) 0.3736(7) 0.022(3) Uani 1 1 d . U . . .
C36 C 0.5851(10) 0.6884(6) 0.3833(7) 0.026(3) Uani 1 1 d . U . . .
H36A H 0.549456 0.671385 0.417757 0.031 Uiso 1 1 calc R . . . .
H36B H 0.660269 0.685875 0.390040 0.031 Uiso 1 1 calc R . . . .
C37 C 0.6395(9) 0.6564(6) 0.2844(7) 0.025(3) Uani 1 1 d . U . . .
H37A H 0.695192 0.626143 0.292969 0.030 Uiso 1 1 calc R . . . .
H37B H 0.668928 0.699012 0.286140 0.030 Uiso 1 1 calc R . . . .
C38 C 0.5974(9) 0.6443(6) 0.2249(7) 0.023(2) Uani 1 1 d . U . . .
C39 C 0.4847(11) 0.6316(7) 0.1529(8) 0.030(3) Uani 1 1 d . U . . .
C40 C 0.3955(12) 0.6240(7) 0.1178(8) 0.035(3) Uani 1 1 d . U . . .
H40 H 0.328415 0.622770 0.134030 0.042 Uiso 1 1 calc R . . . .
C41 C 0.4123(15) 0.6183(8) 0.0570(9) 0.044(4) Uani 1 1 d . U . . .
H41 H 0.355233 0.614393 0.031522 0.053 Uiso 1 1 calc R . . . .
C42 C 0.5154(16) 0.6183(8) 0.0339(9) 0.043(4) Uani 1 1 d . U . . .
H42 H 0.523584 0.612894 -0.006708 0.051 Uiso 1 1 calc R . . . .
C43 C 0.6016(14) 0.6257(7) 0.0666(8) 0.041(3) Uani 1 1 d . U . . .
H43 H 0.668446 0.626964 0.049985 0.049 Uiso 1 1 calc R . . . .
C44 C 0.5846(11) 0.6315(7) 0.1283(8) 0.030(3) Uani 1 1 d . U . . .
C45 C 0.7663(11) 0.6410(9) 0.1700(9) 0.043(5) Uani 1 1 d . U . . .
H45A H 0.797705 0.641880 0.208663 0.064 Uiso 1 1 calc GR . . . .
H45B H 0.785701 0.678857 0.148736 0.064 Uiso 1 1 calc GR . . . .
H45C H 0.790577 0.604118 0.148911 0.064 Uiso 1 1 calc GR . . . .
C46 C 0.5398(10) 0.5834(6) 0.3452(7) 0.022(3) Uani 1 1 d . U . . .
H46A H 0.588775 0.571360 0.376104 0.026 Uiso 1 1 calc R . . . .
H46B H 0.552027 0.556062 0.311177 0.026 Uiso 1 1 calc R . . . .
C47 C 0.4287(11) 0.5753(7) 0.3667(7) 0.028(3) Uani 1 1 d . U . . .
C48 C 0.2671(11) 0.5912(7) 0.3882(7) 0.026(3) Uani 1 1 d . U . . .
C49 C 0.1658(11) 0.6143(8) 0.3945(8) 0.034(4) Uani 1 1 d . U . . .
H49 H 0.150224 0.656194 0.384245 0.040 Uiso 1 1 calc R . . . .
C50 C 0.0893(12) 0.5754(8) 0.4159(9) 0.042(4) Uani 1 1 d . U . . .
H50 H 0.020497 0.589958 0.419082 0.050 Uiso 1 1 calc R . . . .
C51 C 0.1154(14) 0.5121(7) 0.4332(8) 0.042(4) Uani 1 1 d . U . . .
H51 H 0.063012 0.486667 0.449573 0.050 Uiso 1 1 calc R . . . .
C52 C 0.2143(14) 0.4866(8) 0.4270(9) 0.042(4) Uani 1 1 d . U . . .
H52 H 0.229780 0.444781 0.437600 0.051 Uiso 1 1 calc R . . . .
C53 C 0.4546(15) 0.4610(8) 0.4010(10) 0.052(5) Uani 1 1 d . U . . .
H53A H 0.444621 0.446628 0.440962 0.078 Uiso 1 1 calc GR . . . .
H53B H 0.527819 0.469308 0.394341 0.078 Uiso 1 1 calc GR . . . .
H53C H 0.430946 0.428633 0.374065 0.078 Uiso 1 1 calc GR . . . .
C57 C 0.2896(11) 0.5278(7) 0.4039(8) 0.034(4) Uani 1 1 d . U . . .
Cl1 Cl 0.8730(3) 0.76592(16) 0.32349(19) 0.0337(8) Uani 1 1 d . U . . .
O1 O 0.7777(9) 0.7882(6) 0.3475(7) 0.055(4) Uani 1 1 d . U . . .
O2 O 0.8606(10) 0.7569(6) 0.2606(6) 0.050(3) Uani 1 1 d . U . . .
O3 O 0.9531(9) 0.8097(8) 0.3339(8) 0.071(5) Uani 1 1 d . U . . .
O4 O 0.8964(15) 0.7054(7) 0.3481(6) 0.076(5) Uani 1 1 d . U . . .
Cl2 Cl 0.2297(3) 0.9727(2) 0.1732(3) 0.0606(16) Uani 1 1 d . U . . .
O5 O 0.2244(12) 1.0173(7) 0.1250(9) 0.078(5) Uani 1 1 d . U . . .
O6 O 0.1290(11) 0.9453(6) 0.1850(8) 0.073(5) Uani 1 1 d . U . . .
O7 O 0.2582(12) 1.0099(8) 0.2275(9) 0.076(4) Uani 1 1 d . U . . .
O8 O 0.3049(12) 0.9251(8) 0.1646(10) 0.089(6) Uani 1 1 d . U . . .
Cl3 Cl 0.0284(5) 0.6074(3) 0.0892(3) 0.0633(14) Uani 1 1 d . U . . .
O9 O 0.0077(17) 0.6615(10) 0.1211(12) 0.122(7) Uani 1 1 d . U . . .
O10 O -0.045(3) 0.6034(17) 0.0450(13) 0.175(11) Uani 1 1 d . U . . .
O11 O 0.1185(19) 0.6093(13) 0.0673(12) 0.136(8) Uani 1 1 d . U . . .
O12 O 0.003(2) 0.5527(10) 0.1262(10) 0.119(8) Uani 1 1 d . U . . .
O13 O 0.0565(15) 0.8551(10) 0.1094(11) 0.099(7) Uani 1 1 d . U . . .
H13 H 0.069825 0.884978 0.131663 0.148 Uiso 1 1 calc GR . . . .
C56 C -0.0472(16) 0.8298(13) 0.1233(13) 0.084(9) Uani 1 1 d . U . . .
H56A H -0.064349 0.796418 0.095918 0.126 Uiso 1 1 calc GR . . . .
H56B H -0.098304 0.863335 0.120307 0.126 Uiso 1 1 calc GR . . . .
H56C H -0.047160 0.813082 0.162855 0.126 Uiso 1 1 calc GR . . . .
N15 N 0.4575(17) 0.6114(10) 0.5058(9) 0.071(5) Uani 1 1 d . U . . .
C54 C 0.4068(17) 0.5919(9) 0.5405(10) 0.052(5) Uani 1 1 d . U . . .
C55 C 0.3315(17) 0.5665(9) 0.5841(11) 0.059(5) Uani 1 1 d . U . . .
H55A H 0.290006 0.533594 0.566075 0.089 Uiso 1 1 calc GR . . . .
H55B H 0.286249 0.600306 0.597379 0.089 Uiso 1 1 calc GR . . . .
H55C H 0.369002 0.549240 0.617280 0.089 Uiso 1 1 calc GR . . . .


_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 N1 2.468(13) . ?
Gd1 N3 2.665(12) . ?
Gd1 N4 2.445(11) . ?
Gd1 N6 2.494(12) . ?
Gd1 N8 2.466(12) . ?
Gd1 N10 2.702(12) . ?
Gd1 N11 2.480(13) . ?
Gd1 N13 2.479(12) . ?
N1 C11 1.332(18) . ?
N1 C18 1.402(17) . ?
N2 C11 1.34(2) . ?
N2 C12 1.46(2) . ?
N2 C13 1.388(18) . ?
N3 C9 1.453(16) . ?
N3 C10 1.50(2) . ?
N3 C19 1.522(16) . ?
N4 C1 1.431(17) . ?
N4 C8 1.340(16) . ?
N5 C6 1.373(18) . ?
N5 C7 1.443(16) . ?
N5 C8 1.344(17) . ?
N6 C20 1.320(18) . ?
N6 C21 1.41(2) . ?
N7 C20 1.343(19) . ?
N7 C26 1.39(2) . ?
N7 C27 1.457(19) . ?
N8 C28 1.425(17) . ?
N8 C35 1.312(19) . ?
N9 C33 1.39(2) . ?
N9 C34 1.478(19) . ?
N9 C35 1.364(18) . ?
N10 C36 1.517(19) . ?
N10 C37 1.469(18) . ?
N10 C46 1.460(16) . ?
N11 C47 1.297(18) . ?
N11 C48 1.400(18) . ?
N12 C47 1.366(18) . ?
N12 C53 1.47(2) . ?
N12 C57 1.373(19) . ?
N13 C38 1.342(16) . ?
N13 C39 1.42(2) . ?
N14 C38 1.331(19) . ?
N14 C44 1.40(2) . ?
N14 C45 1.435(16) . ?
C1 C3 1.36(2) . ?
C1 C6 1.393(18) . ?
C2 H2 0.9300 . ?
C2 C3 1.41(2) . ?
C2 C4 1.38(2) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.38(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.41(2) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.513(18) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.481(18) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.38(2) . ?
C13 C18 1.44(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.37(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.42(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.39(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(19) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.51(2) . ?
C21 C22 1.38(2) . ?
C21 C26 1.40(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.37(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.40(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.39(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.40(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.38(2) . ?
C28 C33 1.37(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.40(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.42(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.36(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.41(2) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.474(18) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.47(2) . ?
C39 C40 1.39(2) . ?
C39 C44 1.389(19) . ?
C40 H40 0.9300 . ?
C40 C41 1.40(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.41(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.33(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.42(2) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.506(18) . ?
C48 C49 1.38(2) . ?
C48 C57 1.40(2) . ?
C49 H49 0.9300 . ?
C49 C50 1.36(2) . ?
C50 H50 0.9300 . ?
C50 C51 1.42(2) . ?
C51 H51 0.9300 . ?
C51 C52 1.37(2) . ?
C52 H52 0.9300 . ?
C52 C57 1.39(2) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
Cl1 O1 1.409(11) . ?
Cl1 O2 1.441(14) . ?
Cl1 O3 1.391(13) . ?
Cl1 O4 1.416(14) . ?
Cl2 O5 1.437(15) . ?
Cl2 O6 1.429(14) . ?
Cl2 O7 1.50(2) . ?
Cl2 O8 1.396(15) . ?
Cl3 O9 1.37(2) . ?
Cl3 O10 1.37(3) . ?
Cl3 O11 1.25(2) . ?
Cl3 O12 1.46(2) . ?
O13 H13 0.8200 . ?
O13 C56 1.46(3) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
N15 C54 1.10(3) . ?
C54 C55 1.47(3) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?

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
N1 Gd1 N3 64.0(4) . . ?
N1 Gd1 N6 101.2(4) . . ?
N1 Gd1 N10 115.6(4) . . ?
N1 Gd1 N11 175.0(4) . . ?
N1 Gd1 N13 75.1(4) . . ?
N3 Gd1 N10 178.9(4) . . ?
N4 Gd1 N1 101.6(4) . . ?
N4 Gd1 N3 63.9(4) . . ?
N4 Gd1 N6 103.4(4) . . ?
N4 Gd1 N8 177.0(5) . . ?
N4 Gd1 N10 115.4(3) . . ?
N4 Gd1 N11 75.1(4) . . ?
N4 Gd1 N13 80.4(4) . . ?
N6 Gd1 N3 63.7(4) . . ?
N6 Gd1 N10 117.4(4) . . ?
N8 Gd1 N1 81.3(4) . . ?
N8 Gd1 N3 117.0(4) . . ?
N8 Gd1 N6 74.9(4) . . ?
N8 Gd1 N10 63.8(4) . . ?
N8 Gd1 N11 102.1(4) . . ?
N8 Gd1 N13 101.4(4) . . ?
N11 Gd1 N3 116.9(4) . . ?
N11 Gd1 N6 83.4(4) . . ?
N11 Gd1 N10 63.4(4) . . ?
N13 Gd1 N3 116.4(4) . . ?
N13 Gd1 N6 175.2(4) . . ?
N13 Gd1 N10 62.5(4) . . ?
N13 Gd1 N11 100.4(4) . . ?
C11 N1 Gd1 115.7(9) . . ?
C11 N1 C18 104.7(12) . . ?
C18 N1 Gd1 129.4(9) . . ?
C11 N2 C12 126.7(14) . . ?
C11 N2 C13 108.8(13) . . ?
C13 N2 C12 124.5(15) . . ?
C9 N3 Gd1 108.7(8) . . ?
C9 N3 C10 111.4(11) . . ?
C9 N3 C19 108.9(10) . . ?
C10 N3 Gd1 109.2(8) . . ?
C10 N3 C19 108.6(11) . . ?
C19 N3 Gd1 110.1(8) . . ?
C1 N4 Gd1 131.7(9) . . ?
C8 N4 Gd1 115.9(9) . . ?
C8 N4 C1 103.5(11) . . ?
C6 N5 C7 125.9(12) . . ?
C8 N5 C6 105.4(10) . . ?
C8 N5 C7 128.7(12) . . ?
C20 N6 Gd1 117.8(11) . . ?
C20 N6 C21 105.3(13) . . ?
C21 N6 Gd1 129.3(8) . . ?
C20 N7 C26 106.2(12) . . ?
C20 N7 C27 125.9(15) . . ?
C26 N7 C27 127.8(14) . . ?
C28 N8 Gd1 128.5(9) . . ?
C35 N8 Gd1 115.7(9) . . ?
C35 N8 C28 105.5(13) . . ?
C33 N9 C34 125.7(13) . . ?
C35 N9 C33 107.8(12) . . ?
C35 N9 C34 126.5(12) . . ?
C36 N10 Gd1 108.2(7) . . ?
C37 N10 Gd1 108.7(8) . . ?
C37 N10 C36 109.1(10) . . ?
C46 N10 Gd1 110.0(7) . . ?
C46 N10 C36 109.6(12) . . ?
C46 N10 C37 111.1(11) . . ?
C47 N11 Gd1 116.4(10) . . ?
C47 N11 C48 104.9(12) . . ?
C48 N11 Gd1 130.8(10) . . ?
C47 N12 C53 127.5(13) . . ?
C47 N12 C57 106.7(12) . . ?
C57 N12 C53 125.7(13) . . ?
C38 N13 Gd1 117.2(10) . . ?
C38 N13 C39 104.5(13) . . ?
C39 N13 Gd1 129.3(9) . . ?
C38 N14 C44 107.8(11) . . ?
C38 N14 C45 127.7(15) . . ?
C44 N14 C45 124.4(14) . . ?
C3 C1 N4 129.3(13) . . ?
C3 C1 C6 123.3(13) . . ?
C6 C1 N4 107.4(12) . . ?
C3 C2 H2 119.5 . . ?
C4 C2 H2 119.5 . . ?
C4 C2 C3 121.0(14) . . ?
C1 C3 C2 115.8(13) . . ?
C1 C3 H3 122.1 . . ?
C2 C3 H3 122.1 . . ?
C2 C4 H4 118.1 . . ?
C5 C4 C2 123.9(14) . . ?
C5 C4 H4 118.1 . . ?
C4 C5 H5 122.6 . . ?
C4 C5 C6 114.7(14) . . ?
C6 C5 H5 122.6 . . ?
N5 C6 C1 108.7(12) . . ?
N5 C6 C5 130.1(12) . . ?
C1 C6 C5 121.3(13) . . ?
N5 C7 H7A 109.5 . . ?
N5 C7 H7B 109.5 . . ?
N5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 N5 114.9(12) . . ?
N4 C8 C9 121.2(11) . . ?
N5 C8 C9 123.8(11) . . ?
N3 C9 C8 109.5(10) . . ?
N3 C9 H9A 109.8 . . ?
N3 C9 H9B 109.8 . . ?
C8 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
N3 C10 H10A 109.9 . . ?
N3 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C11 C10 N3 109.1(12) . . ?
C11 C10 H10A 109.9 . . ?
C11 C10 H10B 109.9 . . ?
N1 C11 N2 113.4(13) . . ?
N1 C11 C10 123.3(14) . . ?
N2 C11 C10 123.3(14) . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C18 103.6(13) . . ?
C14 C13 N2 134.4(16) . . ?
C14 C13 C18 121.9(14) . . ?
C13 C14 H14 121.5 . . ?
C15 C14 C13 116.9(16) . . ?
C15 C14 H14 121.5 . . ?
C14 C15 H15 118.7 . . ?
C14 C15 C16 122.6(15) . . ?
C16 C15 H15 118.7 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(15) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.7 . . ?
C18 C17 C16 118.5(17) . . ?
C18 C17 H17 120.7 . . ?
N1 C18 C13 109.3(12) . . ?
C17 C18 N1 130.7(15) . . ?
C17 C18 C13 119.9(14) . . ?
N3 C19 H19A 110.1 . . ?
N3 C19 H19B 110.1 . . ?
H19A C19 H19B 108.4 . . ?
C20 C19 N3 108.1(11) . . ?
C20 C19 H19A 110.1 . . ?
C20 C19 H19B 110.1 . . ?
N6 C20 N7 114.0(15) . . ?
N6 C20 C19 122.6(13) . . ?
N7 C20 C19 123.3(13) . . ?
C22 C21 N6 131.8(14) . . ?
C22 C21 C26 120.5(16) . . ?
C26 C21 N6 107.7(14) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 C21 118.7(17) . . ?
C23 C22 H22 120.7 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 120.9(18) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.8(17) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 H25 121.7 . . ?
C24 C25 C26 116.7(17) . . ?
C26 C25 H25 121.7 . . ?
N7 C26 C21 106.8(14) . . ?
N7 C26 C25 131.7(15) . . ?
C25 C26 C21 121.4(16) . . ?
N7 C27 H27A 109.5 . . ?
N7 C27 H27B 109.5 . . ?
N7 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N8 129.6(15) . . ?
C33 C28 N8 109.1(13) . . ?
C33 C28 C29 121.3(14) . . ?
C28 C29 H29 121.8 . . ?
C28 C29 C30 116.4(15) . . ?
C30 C29 H29 121.8 . . ?
C29 C30 H30 119.2 . . ?
C29 C30 C31 121.7(15) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.3(14) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 121.9 . . ?
C31 C32 C33 116.1(16) . . ?
C33 C32 H32 121.9 . . ?
N9 C33 C32 131.0(16) . . ?
C28 C33 N9 105.8(13) . . ?
C28 C33 C32 123.2(15) . . ?
N9 C34 H34A 109.5 . . ?
N9 C34 H34B 109.5 . . ?
N9 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N8 C35 N9 111.8(12) . . ?
N8 C35 C36 125.0(13) . . ?
N9 C35 C36 123.1(13) . . ?
N10 C36 H36A 110.0 . . ?
N10 C36 H36B 110.0 . . ?
C35 C36 N10 108.5(12) . . ?
C35 C36 H36A 110.0 . . ?
C35 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
N10 C37 H37A 109.6 . . ?
N10 C37 H37B 109.6 . . ?
N10 C37 C38 110.1(10) . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 H37A 109.6 . . ?
C38 C37 H37B 109.6 . . ?
N13 C38 C37 121.5(13) . . ?
N14 C38 N13 112.9(14) . . ?
N14 C38 C37 125.6(12) . . ?
C40 C39 N13 130.0(14) . . ?
C44 C39 N13 108.9(14) . . ?
C44 C39 C40 121.1(16) . . ?
C39 C40 H40 121.8 . . ?
C39 C40 C41 116.5(16) . . ?
C41 C40 H40 121.8 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.4(18) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 117.9 . . ?
C43 C42 C41 124.1(18) . . ?
C43 C42 H42 117.9 . . ?
C42 C43 H43 122.3 . . ?
C42 C43 C44 115.5(16) . . ?
C44 C43 H43 122.3 . . ?
N14 C44 C43 131.9(14) . . ?
C39 C44 N14 105.8(14) . . ?
C39 C44 C43 122.4(16) . . ?
N14 C45 H45A 109.5 . . ?
N14 C45 H45B 109.5 . . ?
N14 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N10 C46 H46A 110.0 . . ?
N10 C46 H46B 110.0 . . ?
N10 C46 C47 108.6(10) . . ?
H46A C46 H46B 108.3 . . ?
C47 C46 H46A 110.0 . . ?
C47 C46 H46B 110.0 . . ?
N11 C47 N12 113.7(12) . . ?
N11 C47 C46 124.4(13) . . ?
N12 C47 C46 121.9(12) . . ?
N11 C48 C57 109.2(12) . . ?
C49 C48 N11 131.0(14) . . ?
C49 C48 C57 119.7(14) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.6(15) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 H50 120.3 . . ?
C49 C50 C51 119.3(15) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 118.4 . . ?
C52 C51 C50 123.2(15) . . ?
C52 C51 H51 118.4 . . ?
C51 C52 H52 122.3 . . ?
C51 C52 C57 115.4(15) . . ?
C57 C52 H52 122.3 . . ?
N12 C53 H53A 109.5 . . ?
N12 C53 H53B 109.5 . . ?
N12 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N12 C57 C48 105.4(13) . . ?
N12 C57 C52 131.9(15) . . ?
C52 C57 C48 122.7(15) . . ?
O1 Cl1 O2 109.2(9) . . ?
O1 Cl1 O4 109.0(9) . . ?
O3 Cl1 O1 110.3(8) . . ?
O3 Cl1 O2 109.5(9) . . ?
O3 Cl1 O4 111.7(11) . . ?
O4 Cl1 O2 107.0(8) . . ?
O5 Cl2 O7 107.1(10) . . ?
O6 Cl2 O5 111.0(10) . . ?
O6 Cl2 O7 105.9(11) . . ?
O8 Cl2 O5 113.0(12) . . ?
O8 Cl2 O6 110.7(9) . . ?
O8 Cl2 O7 108.7(12) . . ?
O9 Cl3 O12 107.9(14) . . ?
O10 Cl3 O9 108(2) . . ?
O10 Cl3 O12 102.7(17) . . ?
O11 Cl3 O9 111.0(17) . . ?
O11 Cl3 O10 110(2) . . ?
O11 Cl3 O12 117.1(15) . . ?
C56 O13 H13 109.5 . . ?
O13 C56 H56A 109.5 . . ?
O13 C56 H56B 109.5 . . ?
O13 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N15 C54 C55 175(2) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_qq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2032177'
loop_
_audit_author_name
_audit_author_address
'Mei Pan'
;sysu
China
;
_audit_update_record             
;
2020-09-15 deposited with the CCDC.	2020-10-25 downloaded from the CCDC.
;
_audit_creation_date             2020-06-30
_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         'C54 H54 N14 Tb, 3(Cl O4), C H4 O, C2 H3 N'
_chemical_formula_sum            'C57 H60 Cl3 N15 O13 Tb'
_chemical_formula_weight         1428.47
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.7866(3)
_cell_length_b                   21.0103(5)
_cell_length_c                   22.6401(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6082.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13436
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.799
_shelx_estimated_absorpt_T_max   0.781
_shelx_estimated_absorpt_T_min   0.762
_exptl_absorpt_coefficient_mu    1.371
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2908
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.1139
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            13436
_diffrn_reflns_point_group_measured_fraction_full 0.879
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.799
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.599
_reflns_Friedel_fraction_full    0.735
_reflns_Friedel_fraction_max     0.735
_reflns_number_gt                7892
_reflns_number_total             9416
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.704
_refine_diff_density_min         -2.503
_refine_diff_density_rms         0.222
_refine_ls_abs_structure_details 
;
 Flack x determined using 2392 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.790(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         9416
_refine_ls_number_restraints     1382
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0923
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1573P)²+45.9798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2346
_refine_ls_wR_factor_ref         0.2534
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 Cl3-O9 = Cl3-O10 = Cl3-O11 = Cl3-O12
 1.45 with sigma of 0.01
 O9-O10 = O9-O11 = O9-O12 = O10-O11 = O11-O12 = O10-O12
 2.38 with sigma of 0.02
 Cl3A-O9A = Cl3A-O10A = Cl3A-O11A = Cl3A-O12A
 1.45 with sigma of 0.01
 O9A-O10A = O9A-O11A = O9A-O12A = O10A-O11A = O11A-O12A = O10A-O12A
 2.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C21) \\sim Ueq, Uanis(N10) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(N1)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq,
Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq,
Uanis(C54) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57)
\\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq,
Uanis(N4) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(N7) \\sim
Ueq, Uanis(N8) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(N10) \\sim Ueq, Uanis(N11)
\\sim Ueq, Uanis(N12) \\sim Ueq, Uanis(N13) \\sim Ueq, Uanis(N14) \\sim Ueq,
Uanis(N15) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim
Ueq, Uanis(O4) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O7)
\\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O9) \\sim Ueq,
Uanis(O10) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(O9A)
\\sim Ueq, Uanis(O10A) \\sim Ueq, Uanis(O11A) \\sim Ueq, Uanis(O12A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O9) = Uanis(O9A) = Uanis(O10) = Uanis(O10A) = Uanis(O11) = Uanis(O11A) =
Uanis(O12) = Uanis(O12A)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl3A)=Sof(O9A)=Sof(O10A)=Sof(O11A)=Sof(O12A)=1-FVAR(1)
 Sof(Cl3)=Sof(O9)=Sof(O10)=Sof(O11)=Sof(O12)=FVAR(1)
6.a Free rotating group:
 O13(H13A)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C10(H10A,H10B), C19(H19A,H19B), C28(H28A,H28B), C37(H37A,H37B),
 C46(H46A,H46B)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C13(H13), C14(H14), C15(H15), C16(H16),
 C22(H22), C23(H23), C24(H24), C25(H25), C31(H31), C32(H32), C33(H33), C34(H34),
  C40(H40), C41(H41), C42(H42), C43(H43), C49(H49), C50(H50), C51(H51), C52(H52)
6.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C18(H18A,H18B,H18C), C27(H27A,H27B,H27C), C36(H36A,H36B,
 H36C), C45(H45A,H45B,H45C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C57(H57A,
 H57B,H57C)
;
_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 0.37800(7) -0.30151(4) 0.78420(4) 0.0228(3) Uani 1 1 d . U . . .
N1 N 0.3580(10) -0.3801(6) 0.8631(6) 0.013(2) Uani 1 1 d . U . . .
N2 N 0.3938(12) -0.4805(7) 0.8904(7) 0.022(3) Uani 1 1 d . U . . .
N3 N 0.4988(9) -0.2238(6) 0.8280(6) 0.009(2) Uani 1 1 d . U . . .
N4 N 0.5758(9) -0.1991(7) 0.9134(6) 0.014(2) Uani 1 1 d . U . . .
N5 N 0.4924(10) -0.3598(6) 0.7151(7) 0.014(2) Uani 1 1 d . U . . .
N6 N 0.6519(10) -0.3618(7) 0.6757(7) 0.018(3) Uani 1 1 d . U . . .
N7 N 0.5545(10) -0.3492(6) 0.8296(6) 0.012(2) Uani 1 1 d . U . . .
N8 N 0.2524(10) -0.3793(7) 0.7464(6) 0.014(2) Uani 1 1 d . U . . .
N9 N 0.0874(11) -0.4142(7) 0.7569(7) 0.021(3) Uani 1 1 d . U . A 1
N10 N 0.4012(10) -0.2309(7) 0.6997(6) 0.015(2) Uani 1 1 d . U . A 1
N11 N 0.3595(13) -0.2194(7) 0.6040(7) 0.023(3) Uani 1 1 d . U . A 1
N12 N 0.2698(10) -0.2361(7) 0.8512(6) 0.015(2) Uani 1 1 d . U . A 1
N13 N 0.1949(11) -0.1406(7) 0.8636(7) 0.020(3) Uani 1 1 d . U . A 1
N14 N 0.2022(10) -0.2537(7) 0.7390(6) 0.014(2) Uani 1 1 d . U . A 1
C1 C 0.5376(12) -0.4169(8) 0.8444(8) 0.016(3) Uani 1 1 d . U . B 1
H1A H 0.587503 -0.430104 0.874246 0.019 Uiso 1 1 calc R . . B 1
H1B H 0.548531 -0.442884 0.809513 0.019 Uiso 1 1 calc R . . B 1
C2 C 0.4298(13) -0.4264(8) 0.8667(7) 0.013(3) Uani 1 1 d . U . B 1
C3 C 0.2680(13) -0.4093(8) 0.8875(7) 0.017(3) Uani 1 1 d . U . C 1
C4 C 0.1675(14) -0.3841(9) 0.8937(8) 0.022(3) Uani 1 1 d . U . C 1
H4 H 0.151695 -0.342613 0.882617 0.027 Uiso 1 1 calc R . . C 1
C5 C 0.0917(16) -0.4251(10) 0.9174(9) 0.032(4) Uani 1 1 d . U . C 1
H5 H 0.023945 -0.410151 0.923135 0.038 Uiso 1 1 calc R . . C 1
C6 C 0.1157(18) -0.4874(9) 0.9326(8) 0.030(4) Uani 1 1 d . U . C 1
H6 H 0.062731 -0.513268 0.947344 0.036 Uiso 1 1 calc R . . C 1
C7 C 0.2155(16) -0.5127(10) 0.9268(10) 0.031(4) Uani 1 1 d . U . C 1
H7 H 0.231855 -0.554249 0.937364 0.037 Uiso 1 1 calc R . . C 1
C8 C 0.2891(14) -0.4706(9) 0.9036(8) 0.022(3) Uani 1 1 d . U . C 1
C9 C 0.4521(17) -0.5405(10) 0.8970(13) 0.040(5) Uani 1 1 d . U . D 1
H9A H 0.522930 -0.534454 0.884102 0.060 Uiso 1 1 calc GR . . D 1
H9B H 0.419633 -0.572998 0.873535 0.060 Uiso 1 1 calc GR . . D 1
H9C H 0.451850 -0.553204 0.937770 0.060 Uiso 1 1 calc GR . . D 1
C10 C 0.5839(12) -0.3122(8) 0.8834(7) 0.017(3) Uani 1 1 d . U . E 1
H10A H 0.547825 -0.329217 0.917643 0.020 Uiso 1 1 calc R . . E 1
H10B H 0.658579 -0.315600 0.890254 0.020 Uiso 1 1 calc R . . E 1
C11 C 0.5551(12) -0.2454(8) 0.8749(7) 0.012(3) Uani 1 1 d . U . E 1
C12 C 0.4876(12) -0.1600(8) 0.8379(7) 0.011(3) Uani 1 1 d . U . F 1
C13 C 0.4354(12) -0.1132(8) 0.8065(8) 0.015(3) Uani 1 1 d . U . F 1
H13 H 0.403856 -0.122479 0.770479 0.018 Uiso 1 1 calc R . . F 1
C14 C 0.4312(14) -0.0523(9) 0.8300(8) 0.021(3) Uani 1 1 d . U . F 1
H14 H 0.396420 -0.020659 0.809069 0.026 Uiso 1 1 calc R . . F 1
C15 C 0.4770(14) -0.0370(9) 0.8834(9) 0.022(3) Uani 1 1 d . U . F 1
H15 H 0.472315 0.004391 0.897727 0.026 Uiso 1 1 calc R . . F 1
C16 C 0.5301(14) -0.0828(8) 0.9160(8) 0.022(3) Uani 1 1 d . U . F 1
H16 H 0.561441 -0.073270 0.952006 0.026 Uiso 1 1 calc R . . F 1
C17 C 0.5337(12) -0.1428(8) 0.8923(7) 0.015(3) Uani 1 1 d . U . F 1
C18 C 0.6295(16) -0.2066(9) 0.9702(7) 0.028(4) Uani 1 1 d . U . G 1
H18A H 0.622225 -0.249689 0.983686 0.042 Uiso 1 1 calc GR . . G 1
H18B H 0.599174 -0.178218 0.998720 0.042 Uiso 1 1 calc GR . . G 1
H18C H 0.702353 -0.196726 0.965496 0.042 Uiso 1 1 calc GR . . G 1
C19 C 0.6394(11) -0.3438(7) 0.7847(8) 0.014(3) Uani 1 1 d . U . H 1
H19A H 0.669776 -0.301528 0.786063 0.017 Uiso 1 1 calc R . . H 1
H19B H 0.694109 -0.374484 0.793199 0.017 Uiso 1 1 calc R . . H 1
C20 C 0.5954(12) -0.3559(8) 0.7259(7) 0.016(3) Uani 1 1 d . U . H 1
C21 C 0.4840(12) -0.3691(8) 0.6545(8) 0.015(3) Uani 1 1 d . U . I 1
C22 C 0.3961(14) -0.3761(9) 0.6177(8) 0.023(3) Uani 1 1 d . U . I 1
H22 H 0.328675 -0.376741 0.633109 0.027 Uiso 1 1 calc R . . I 1
C23 C 0.4137(17) -0.3819(10) 0.5589(9) 0.030(4) Uani 1 1 d . U . I 1
H23 H 0.356384 -0.387592 0.534179 0.036 Uiso 1 1 calc R . . I 1
C24 C 0.5107(17) -0.3799(10) 0.5340(10) 0.032(4) Uani 1 1 d . U . I 1
H24 H 0.517314 -0.382297 0.493160 0.039 Uiso 1 1 calc R . . I 1
C25 C 0.6015(16) -0.3742(9) 0.5694(8) 0.028(4) Uani 1 1 d . U . I 1
H25 H 0.668496 -0.374227 0.553326 0.034 Uiso 1 1 calc R . . I 1
C26 C 0.5841(14) -0.3687(9) 0.6281(8) 0.022(3) Uani 1 1 d . U . I 1
C27 C 0.7672(16) -0.3586(12) 0.6694(12) 0.041(5) Uani 1 1 d . U . J 1
H27A H 0.798413 -0.352497 0.707577 0.061 Uiso 1 1 calc GR . . J 1
H27B H 0.785441 -0.323671 0.644131 0.061 Uiso 1 1 calc GR . . J 1
H27C H 0.792370 -0.397614 0.652532 0.061 Uiso 1 1 calc GR . . J 1
C28 C 0.1140(13) -0.2979(8) 0.7537(8) 0.021(3) Uani 1 1 d . U . A 1
H28A H 0.087588 -0.288326 0.792890 0.025 Uiso 1 1 calc R . . A 1
H28B H 0.057463 -0.291996 0.725706 0.025 Uiso 1 1 calc R . . A 1
C29 C 0.1501(12) -0.3640(8) 0.7517(8) 0.016(3) Uani 1 1 d . U . A 1
C30 C 0.2536(13) -0.4461(8) 0.7463(8) 0.017(3) Uani 1 1 d . U . A 1
C31 C 0.3347(14) -0.4882(9) 0.7403(9) 0.024(3) Uani 1 1 d . U . A 1
H31 H 0.402844 -0.474230 0.733932 0.029 Uiso 1 1 calc R . . A 1
C32 C 0.3107(15) -0.5537(9) 0.7441(9) 0.023(3) Uani 1 1 d . U . A 1
H32 H 0.364428 -0.583359 0.741169 0.027 Uiso 1 1 calc R . . A 1
C33 C 0.2106(14) -0.5745(8) 0.7521(9) 0.023(3) Uani 1 1 d . U . A 1
H33 H 0.198166 -0.618071 0.753848 0.027 Uiso 1 1 calc R . . A 1
C34 C 0.1268(16) -0.5331(9) 0.7576(8) 0.026(3) Uani 1 1 d . U . A 1
H34 H 0.058781 -0.547566 0.763226 0.031 Uiso 1 1 calc R . . A 1
C35 C 0.1506(13) -0.4680(8) 0.7541(8) 0.019(3) Uani 1 1 d . U . A 1
C36 C -0.0247(14) -0.4157(11) 0.7636(11) 0.035(5) Uani 1 1 d . U . A 1
H36A H -0.041985 -0.428776 0.803032 0.052 Uiso 1 1 calc GR . . A 1
H36B H -0.054001 -0.445349 0.735860 0.052 Uiso 1 1 calc GR . . A 1
H36C H -0.052800 -0.374075 0.756337 0.052 Uiso 1 1 calc GR . . A 1
C37 C 0.2135(14) -0.2487(10) 0.6733(8) 0.022(3) Uani 1 1 d . U . A 1
H37A H 0.195978 -0.289123 0.655117 0.026 Uiso 1 1 calc R . . A 1
H37B H 0.165830 -0.216691 0.658193 0.026 Uiso 1 1 calc R . . A 1
C38 C 0.3225(15) -0.2312(9) 0.6581(8) 0.021(3) Uani 1 1 d . U . A 1
C39 C 0.4894(13) -0.2155(7) 0.6672(7) 0.016(3) Uani 1 1 d . U . A 1
C40 C 0.5936(13) -0.2092(8) 0.6862(8) 0.022(3) Uani 1 1 d . U . A 1
H40 H 0.611639 -0.211763 0.725883 0.026 Uiso 1 1 calc R . . A 1
C41 C 0.6684(15) -0.1991(10) 0.6426(9) 0.028(3) Uani 1 1 d . U . A 1
H41 H 0.738086 -0.195183 0.653768 0.034 Uiso 1 1 calc R . . A 1
C42 C 0.6432(15) -0.1945(9) 0.5824(8) 0.028(3) Uani 1 1 d . U . A 1
H42 H 0.695835 -0.186702 0.554996 0.034 Uiso 1 1 calc R . . A 1
C43 C 0.5432(16) -0.2013(10) 0.5636(8) 0.030(4) Uani 1 1 d . U . A 1
H43 H 0.526526 -0.200462 0.523602 0.036 Uiso 1 1 calc R . . A 1
C44 C 0.4641(15) -0.2097(8) 0.6077(8) 0.021(3) Uani 1 1 d . U . A 1
C45 C 0.298(2) -0.2201(12) 0.5493(10) 0.043(5) Uani 1 1 d . U . A 1
H45A H 0.311253 -0.258910 0.528286 0.064 Uiso 1 1 calc GR . . A 1
H45B H 0.317797 -0.184477 0.525194 0.064 Uiso 1 1 calc GR . . A 1
H45C H 0.225022 -0.217236 0.558734 0.064 Uiso 1 1 calc GR . . A 1
C46 C 0.1825(12) -0.1909(8) 0.7626(7) 0.016(3) Uani 1 1 d . U . A 1
H46A H 0.108726 -0.180796 0.759008 0.019 Uiso 1 1 calc R . . A 1
H46B H 0.221943 -0.159532 0.740483 0.019 Uiso 1 1 calc R . . A 1
C47 C 0.2149(11) -0.1891(8) 0.8276(7) 0.013(3) Uani 1 1 d . U . A 1
C48 C 0.2892(13) -0.2155(8) 0.9093(8) 0.019(3) Uani 1 1 d . U . A 1
C49 C 0.3464(13) -0.2436(10) 0.9549(8) 0.023(3) Uani 1 1 d . U . A 1
H49 H 0.376642 -0.283509 0.950422 0.028 Uiso 1 1 calc R . . A 1
C50 C 0.3562(14) -0.2105(10) 1.0062(9) 0.031(4) Uani 1 1 d . U . A 1
H50 H 0.394301 -0.228393 1.036926 0.037 Uiso 1 1 calc R . . A 1
C51 C 0.3116(16) -0.1512(11) 1.0143(9) 0.033(4) Uani 1 1 d . U . A 1
H51 H 0.321710 -0.129744 1.049783 0.039 Uiso 1 1 calc R . . A 1
C52 C 0.2514(15) -0.1233(10) 0.9696(9) 0.028(4) Uani 1 1 d . U . A 1
H52 H 0.218849 -0.084119 0.974909 0.034 Uiso 1 1 calc R . . A 1
C53 C 0.2428(14) -0.1563(9) 0.9176(8) 0.021(3) Uani 1 1 d . U . A 1
C54 C 0.1378(16) -0.0816(9) 0.8499(11) 0.035(5) Uani 1 1 d . U . A 1
H54A H 0.173407 -0.059228 0.818876 0.052 Uiso 1 1 calc GR . . A 1
H54B H 0.134781 -0.055292 0.884491 0.052 Uiso 1 1 calc GR . . A 1
H54C H 0.068153 -0.091915 0.837336 0.052 Uiso 1 1 calc GR . . A 1
Cl1 Cl 0.1257(3) 0.26486(19) 0.67675(17) 0.0202(8) Uani 1 1 d . U . . .
O1 O 0.2193(10) 0.2871(8) 0.6515(8) 0.038(4) Uani 1 1 d . U . . .
O2 O 0.1021(16) 0.2051(8) 0.6526(7) 0.056(5) Uani 1 1 d . U . . .
O3 O 0.0449(12) 0.3085(10) 0.6661(10) 0.062(5) Uani 1 1 d . U . . .
O4 O 0.1374(13) 0.2573(8) 0.7389(7) 0.042(4) Uani 1 1 d . U . . .
Cl2 Cl 0.2297(4) -0.0236(3) 0.6818(3) 0.0410(14) Uani 1 1 d . U . . .
O5 O 0.2555(15) 0.0106(9) 0.7342(9) 0.054(4) Uani 1 1 d . U . . .
O6 O 0.2183(13) 0.0210(9) 0.6355(10) 0.053(5) Uani 1 1 d . U . . .
O7 O 0.1319(12) -0.0545(7) 0.6930(8) 0.044(4) Uani 1 1 d . U . . .
O8 O 0.3071(14) -0.0702(9) 0.6704(10) 0.057(5) Uani 1 1 d . U . . .
O13 O 0.0597(14) -0.1442(9) 0.6089(8) 0.049(4) Uani 1 1 d . U . . .
H13A H 0.045466 -0.105651 0.600599 0.073 Uiso 1 1 d G . . K 2
C55 C -0.0417(17) -0.1664(12) 0.6255(11) 0.040(5) Uani 1 1 d . U . L 1
H55A H -0.059975 -0.202722 0.601951 0.060 Uiso 1 1 calc GR . . L 1
H55B H -0.092131 -0.133200 0.619341 0.060 Uiso 1 1 calc GR . . L 1
H55C H -0.041241 -0.178217 0.666493 0.060 Uiso 1 1 calc GR . . L 1
N15 N 0.466(2) -0.3906(13) 1.0045(11) 0.062(6) Uani 1 1 d . U . . .
C56 C 0.4077(19) -0.4106(12) 1.0392(11) 0.043(5) Uani 1 1 d . U . M 1
C57 C 0.335(2) -0.4335(13) 1.0843(13) 0.054(6) Uani 1 1 d . U . M 1
H57A H 0.264713 -0.421019 1.073988 0.081 Uiso 1 1 calc GR . . M 1
H57B H 0.352737 -0.415440 1.121908 0.081 Uiso 1 1 calc GR . . M 1
H57C H 0.338362 -0.479081 1.086684 0.081 Uiso 1 1 calc GR . . M 1
Cl3 Cl 0.0305(12) -0.3901(6) 0.5901(5) 0.028(3) Uani 0.52(2) 1 d D U P N 1
O9 O -0.045(3) -0.385(2) 0.5424(15) 0.104(7) Uani 0.52(2) 1 d D U P N 1
O10 O 0.017(4) -0.3360(15) 0.6297(17) 0.104(7) Uani 0.52(2) 1 d D U P N 1
O11 O 0.006(4) -0.4471(14) 0.6238(18) 0.104(7) Uani 0.52(2) 1 d D U P N 1
O12 O 0.1356(19) -0.391(2) 0.5680(19) 0.104(7) Uani 0.52(2) 1 d D U P N 1
Cl3A Cl 0.0790(14) -0.3848(6) 0.5840(6) 0.030(4) Uani 0.48(2) 1 d D U P N 2
O9A O 0.119(4) -0.417(2) 0.6363(14) 0.104(7) Uani 0.48(2) 1 d D U P N 2
O10A O -0.006(3) -0.3407(19) 0.600(2) 0.104(7) Uani 0.48(2) 1 d D U P N 2
O11A O 0.040(4) -0.4310(18) 0.5402(16) 0.104(7) Uani 0.48(2) 1 d D U P N 2
O12A O 0.164(3) -0.347(2) 0.556(2) 0.104(7) Uani 0.48(2) 1 d D U P N 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 N1 2.446(13) . ?
Tb1 N3 2.457(13) . ?
Tb1 N5 2.468(13) . ?
Tb1 N7 2.675(13) . ?
Tb1 N8 2.445(13) . ?
Tb1 N10 2.439(14) . ?
Tb1 N12 2.470(13) . ?
Tb1 N14 2.666(13) . ?
N1 C2 1.34(2) . ?
N1 C3 1.42(2) . ?
N2 C2 1.34(2) . ?
N2 C8 1.39(2) . ?
N2 C9 1.47(2) . ?
N3 C11 1.36(2) . ?
N3 C12 1.37(2) . ?
N4 C11 1.33(2) . ?
N4 C17 1.39(2) . ?
N4 C18 1.47(2) . ?
N5 C20 1.34(2) . ?
N5 C21 1.39(2) . ?
N6 C20 1.35(2) . ?
N6 C26 1.39(2) . ?
N6 C27 1.48(2) . ?
N7 C1 1.48(2) . ?
N7 C10 1.49(2) . ?
N7 C19 1.49(2) . ?
N8 C29 1.35(2) . ?
N8 C30 1.40(2) . ?
N9 C29 1.33(2) . ?
N9 C35 1.39(2) . ?
N9 C36 1.44(2) . ?
N10 C38 1.38(2) . ?
N10 C39 1.39(2) . ?
N11 C38 1.34(2) . ?
N11 C44 1.36(3) . ?
N11 C45 1.47(3) . ?
N12 C47 1.32(2) . ?
N12 C48 1.41(2) . ?
N13 C47 1.33(2) . ?
N13 C53 1.41(2) . ?
N13 C54 1.47(2) . ?
N14 C28 1.50(2) . ?
N14 C37 1.50(2) . ?
N14 C46 1.44(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.48(2) . ?
C3 C4 1.40(3) . ?
C3 C8 1.36(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.40(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.39(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.39(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.39(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.46(2) . ?
C12 C13 1.38(2) . ?
C12 C17 1.41(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.39(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.38(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.39(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.37(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.47(2) . ?
C21 C22 1.41(2) . ?
C21 C26 1.41(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.36(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.36(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.42(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.35(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.46(2) . ?
C30 C31 1.37(3) . ?
C30 C35 1.41(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.41(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.36(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.39(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.40(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.48(3) . ?
C39 C40 1.41(2) . ?
C39 C44 1.39(2) . ?
C40 H40 0.9300 . ?
C40 C41 1.39(2) . ?
C41 H41 0.9300 . ?
C41 C42 1.40(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.35(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.43(2) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.53(2) . ?
C48 C49 1.40(3) . ?
C48 C53 1.39(3) . ?
C49 H49 0.9300 . ?
C49 C50 1.36(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.38(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.40(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.37(3) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
Cl1 O1 1.406(14) . ?
Cl1 O2 1.403(17) . ?
Cl1 O3 1.403(17) . ?
Cl1 O4 1.424(16) . ?
Cl2 O5 1.43(2) . ?
Cl2 O6 1.414(19) . ?
Cl2 O7 1.432(16) . ?
Cl2 O8 1.416(18) . ?
O13 H13A 0.8508 . ?
O13 C55 1.43(3) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
N15 C56 1.16(3) . ?
C56 C57 1.47(4) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
Cl3 O9 1.456(12) . ?
Cl3 O10 1.459(12) . ?
Cl3 O11 1.454(12) . ?
Cl3 O12 1.434(12) . ?
Cl3A O9A 1.462(12) . ?
Cl3A O10A 1.472(12) . ?
Cl3A O11A 1.475(12) . ?
Cl3A O12A 1.476(12) . ?

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
N1 Tb1 N3 102.7(4) . . ?
N1 Tb1 N5 100.9(4) . . ?
N1 Tb1 N7 63.5(4) . . ?
N1 Tb1 N12 82.5(5) . . ?
N1 Tb1 N14 116.5(4) . . ?
N3 Tb1 N5 102.3(4) . . ?
N3 Tb1 N7 64.1(4) . . ?
N3 Tb1 N12 74.6(4) . . ?
N3 Tb1 N14 115.8(4) . . ?
N5 Tb1 N7 63.8(5) . . ?
N5 Tb1 N12 175.9(5) . . ?
N5 Tb1 N14 116.3(4) . . ?
N8 Tb1 N1 74.7(5) . . ?
N8 Tb1 N3 176.5(5) . . ?
N8 Tb1 N5 80.5(4) . . ?
N8 Tb1 N7 116.0(4) . . ?
N8 Tb1 N12 102.6(5) . . ?
N8 Tb1 N14 64.2(4) . . ?
N10 Tb1 N1 175.0(5) . . ?
N10 Tb1 N3 80.5(4) . . ?
N10 Tb1 N5 74.5(5) . . ?
N10 Tb1 N7 115.3(4) . . ?
N10 Tb1 N8 102.3(5) . . ?
N10 Tb1 N12 102.2(5) . . ?
N10 Tb1 N14 64.7(4) . . ?
N12 Tb1 N7 116.4(4) . . ?
N12 Tb1 N14 63.5(5) . . ?
N14 Tb1 N7 179.9(5) . . ?
C2 N1 Tb1 117.6(10) . . ?
C2 N1 C3 102.6(13) . . ?
C3 N1 Tb1 131.5(10) . . ?
C2 N2 C8 106.9(14) . . ?
C2 N2 C9 126.4(16) . . ?
C8 N2 C9 126.6(16) . . ?
C11 N3 Tb1 115.2(10) . . ?
C11 N3 C12 104.7(14) . . ?
C12 N3 Tb1 130.7(10) . . ?
C11 N4 C17 108.7(13) . . ?
C11 N4 C18 126.1(15) . . ?
C17 N4 C18 125.2(15) . . ?
C20 N5 Tb1 115.8(11) . . ?
C20 N5 C21 105.3(13) . . ?
C21 N5 Tb1 130.5(10) . . ?
C20 N6 C26 109.2(14) . . ?
C20 N6 C27 127.4(17) . . ?
C26 N6 C27 123.3(17) . . ?
C1 N7 Tb1 108.9(9) . . ?
C1 N7 C10 110.7(13) . . ?
C1 N7 C19 109.5(12) . . ?
C10 N7 Tb1 109.3(9) . . ?
C19 N7 Tb1 108.9(9) . . ?
C19 N7 C10 109.4(12) . . ?
C29 N8 Tb1 116.5(11) . . ?
C29 N8 C30 104.4(14) . . ?
C30 N8 Tb1 131.4(11) . . ?
C29 N9 C35 106.9(13) . . ?
C29 N9 C36 128.8(17) . . ?
C35 N9 C36 124.3(16) . . ?
C38 N10 Tb1 116.4(11) . . ?
C38 N10 C39 103.4(14) . . ?
C39 N10 Tb1 131.1(10) . . ?
C38 N11 C44 108.7(15) . . ?
C38 N11 C45 125.6(18) . . ?
C44 N11 C45 125.6(17) . . ?
C47 N12 Tb1 117.7(11) . . ?
C47 N12 C48 103.9(14) . . ?
C48 N12 Tb1 130.3(11) . . ?
C47 N13 C53 105.6(14) . . ?
C47 N13 C54 127.6(17) . . ?
C53 N13 C54 126.7(16) . . ?
C28 N14 Tb1 108.4(10) . . ?
C28 N14 C37 109.7(13) . . ?
C37 N14 Tb1 109.0(10) . . ?
C46 N14 Tb1 110.5(9) . . ?
C46 N14 C28 110.7(12) . . ?
C46 N14 C37 108.7(14) . . ?
N7 C1 H1A 109.6 . . ?
N7 C1 H1B 109.6 . . ?
N7 C1 C2 110.1(13) . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
N1 C2 N2 113.9(14) . . ?
N1 C2 C1 121.2(14) . . ?
N2 C2 C1 124.8(14) . . ?
C4 C3 N1 128.5(16) . . ?
C8 C3 N1 110.6(15) . . ?
C8 C3 C4 120.8(16) . . ?
C3 C4 H4 121.9 . . ?
C3 C4 C5 116.2(18) . . ?
C5 C4 H4 121.9 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(19) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 118.7 . . ?
C5 C6 C7 122.7(19) . . ?
C7 C6 H6 118.7 . . ?
C6 C7 H7 122.8 . . ?
C6 C7 C8 114.5(19) . . ?
C8 C7 H7 122.8 . . ?
N2 C8 C7 129.6(18) . . ?
C3 C8 N2 106.0(15) . . ?
C3 C8 C7 124.4(18) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N7 C10 H10A 109.8 . . ?
N7 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
C11 C10 N7 109.2(13) . . ?
C11 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
N3 C11 C10 123.8(14) . . ?
N4 C11 N3 111.9(14) . . ?
N4 C11 C10 124.3(14) . . ?
N3 C12 C13 131.4(16) . . ?
N3 C12 C17 110.5(15) . . ?
C13 C12 C17 118.0(15) . . ?
C12 C13 H13 120.8 . . ?
C12 C13 C14 118.4(16) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 H14 118.9 . . ?
C15 C14 C13 122.3(17) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.7(17) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 121.8 . . ?
C17 C16 C15 116.5(16) . . ?
C17 C16 H16 121.8 . . ?
N4 C17 C12 104.2(14) . . ?
C16 C17 N4 131.6(15) . . ?
C16 C17 C12 124.2(16) . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N7 C19 H19A 109.9 . . ?
N7 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C20 C19 N7 109.0(12) . . ?
C20 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
N5 C20 N6 111.4(15) . . ?
N5 C20 C19 123.5(14) . . ?
N6 C20 C19 125.0(14) . . ?
N5 C21 C22 131.4(15) . . ?
N5 C21 C26 110.3(14) . . ?
C22 C21 C26 118.3(16) . . ?
C21 C22 H22 121.4 . . ?
C23 C22 C21 117.3(17) . . ?
C23 C22 H22 121.4 . . ?
C22 C23 H23 118.2 . . ?
C22 C23 C24 123.7(19) . . ?
C24 C23 H23 118.2 . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 121.0(19) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 122.3 . . ?
C26 C25 C24 115.3(18) . . ?
C26 C25 H25 122.3 . . ?
N6 C26 C21 103.7(15) . . ?
C25 C26 N6 132.0(17) . . ?
C25 C26 C21 124.3(18) . . ?
N6 C27 H27A 109.5 . . ?
N6 C27 H27B 109.5 . . ?
N6 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N14 C28 H28A 109.6 . . ?
N14 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 N14 110.1(13) . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
N8 C29 C28 122.2(14) . . ?
N9 C29 N8 113.7(15) . . ?
N9 C29 C28 124.0(14) . . ?
N8 C30 C35 108.5(15) . . ?
C31 C30 N8 130.9(16) . . ?
C31 C30 C35 120.7(16) . . ?
C30 C31 H31 121.4 . . ?
C30 C31 C32 117.3(17) . . ?
C32 C31 H31 121.4 . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.6(17) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 118.8 . . ?
C32 C33 C34 122.4(16) . . ?
C34 C33 H33 118.8 . . ?
C33 C34 H34 122.0 . . ?
C33 C34 C35 116.0(17) . . ?
C35 C34 H34 122.0 . . ?
N9 C35 C30 106.5(15) . . ?
N9 C35 C34 131.6(16) . . ?
C34 C35 C30 121.9(17) . . ?
N9 C36 H36A 109.5 . . ?
N9 C36 H36B 109.5 . . ?
N9 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N14 C37 H37A 109.7 . . ?
N14 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 N14 109.8(14) . . ?
C38 C37 H37A 109.7 . . ?
C38 C37 H37B 109.7 . . ?
N10 C38 C37 122.0(15) . . ?
N11 C38 N10 111.5(16) . . ?
N11 C38 C37 126.3(16) . . ?
N10 C39 C40 129.1(16) . . ?
N10 C39 C44 110.2(15) . . ?
C44 C39 C40 120.6(16) . . ?
C39 C40 H40 121.7 . . ?
C41 C40 C39 116.7(17) . . ?
C41 C40 H40 121.7 . . ?
C40 C41 H41 118.6 . . ?
C40 C41 C42 122.8(18) . . ?
C42 C41 H41 118.6 . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.0(17) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 121.3 . . ?
C42 C43 C44 117.4(17) . . ?
C44 C43 H43 121.3 . . ?
N11 C44 C39 106.1(15) . . ?
N11 C44 C43 132.2(17) . . ?
C39 C44 C43 121.5(18) . . ?
N11 C45 H45A 109.5 . . ?
N11 C45 H45B 109.5 . . ?
N11 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N14 C46 H46A 109.8 . . ?
N14 C46 H46B 109.8 . . ?
N14 C46 C47 109.3(14) . . ?
H46A C46 H46B 108.3 . . ?
C47 C46 H46A 109.8 . . ?
C47 C46 H46B 109.8 . . ?
N12 C47 N13 115.2(15) . . ?
N12 C47 C46 120.8(14) . . ?
N13 C47 C46 123.9(15) . . ?
C49 C48 N12 130.9(16) . . ?
C53 C48 N12 109.1(16) . . ?
C53 C48 C49 120.0(17) . . ?
C48 C49 H49 121.2 . . ?
C50 C49 C48 117.6(19) . . ?
C50 C49 H49 121.2 . . ?
C49 C50 H50 118.7 . . ?
C49 C50 C51 123(2) . . ?
C51 C50 H50 118.7 . . ?
C50 C51 H51 119.8 . . ?
C50 C51 C52 120.5(19) . . ?
C52 C51 H51 119.8 . . ?
C51 C52 H52 121.6 . . ?
C53 C52 C51 116.9(19) . . ?
C53 C52 H52 121.6 . . ?
C48 C53 N13 106.1(15) . . ?
C52 C53 N13 131.4(18) . . ?
C52 C53 C48 122.4(19) . . ?
N13 C54 H54A 109.5 . . ?
N13 C54 H54B 109.5 . . ?
N13 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O1 Cl1 O4 110.4(10) . . ?
O2 Cl1 O1 108.9(11) . . ?
O2 Cl1 O4 107.9(10) . . ?
O3 Cl1 O1 109.9(10) . . ?
O3 Cl1 O2 111.1(13) . . ?
O3 Cl1 O4 108.6(12) . . ?
O5 Cl2 O7 106.5(11) . . ?
O6 Cl2 O5 107.8(12) . . ?
O6 Cl2 O7 109.9(10) . . ?
O6 Cl2 O8 113.3(12) . . ?
O8 Cl2 O5 109.8(12) . . ?
O8 Cl2 O7 109.2(11) . . ?
O13 C55 H55A 109.5 . . ?
O13 C55 H55B 109.5 . . ?
O13 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N15 C56 C57 178(3) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O9 Cl3 O10 108.3(16) . . ?
O11 Cl3 O9 108.1(16) . . ?
O11 Cl3 O10 107.1(16) . . ?
O12 Cl3 O9 111.5(17) . . ?
O12 Cl3 O10 109.8(17) . . ?
O12 Cl3 O11 111.9(17) . . ?
O9A Cl3A O10A 110.8(17) . . ?
O9A Cl3A O11A 110.8(17) . . ?
O9A Cl3A O12A 109.5(17) . . ?
O10A Cl3A O11A 109.2(17) . . ?
O10A Cl3A O12A 108.2(16) . . ?
O11A Cl3A O12A 108.2(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 N1 C2 N2 -151.8(12) . . . . ?
Tb1 N1 C2 C1 27(2) . . . . ?
Tb1 N1 C3 C4 -32(3) . . . . ?
Tb1 N1 C3 C8 145.5(12) . . . . ?
Tb1 N3 C11 N4 -148.4(10) . . . . ?
Tb1 N3 C11 C10 28.3(19) . . . . ?
Tb1 N3 C12 C13 -34(3) . . . . ?
Tb1 N3 C12 C17 141.5(12) . . . . ?
Tb1 N5 C20 N6 -151.4(11) . . . . ?
Tb1 N5 C20 C19 26(2) . . . . ?
Tb1 N5 C21 C22 -34(3) . . . . ?
Tb1 N5 C21 C26 144.0(12) . . . . ?
Tb1 N7 C1 C2 -36.5(15) . . . . ?
Tb1 N7 C10 C11 -34.9(14) . . . . ?
Tb1 N7 C19 C20 -37.2(13) . . . . ?
Tb1 N8 C29 N9 -150.8(12) . . . . ?
Tb1 N8 C29 C28 27(2) . . . . ?
Tb1 N8 C30 C31 -35(3) . . . . ?
Tb1 N8 C30 C35 144.7(12) . . . . ?
Tb1 N10 C38 N11 -148.6(12) . . . . ?
Tb1 N10 C38 C37 26(2) . . . . ?
Tb1 N10 C39 C40 -34(2) . . . . ?
Tb1 N10 C39 C44 142.0(12) . . . . ?
Tb1 N12 C47 N13 -152.8(11) . . . . ?
Tb1 N12 C47 C46 24.6(18) . . . . ?
Tb1 N12 C48 C49 -31(3) . . . . ?
Tb1 N12 C48 C53 147.6(12) . . . . ?
Tb1 N14 C28 C29 -36.1(15) . . . . ?
Tb1 N14 C37 C38 -35.9(17) . . . . ?
Tb1 N14 C46 C47 -37.2(13) . . . . ?
N1 C3 C4 C5 177.4(17) . . . . ?
N1 C3 C8 N2 1(2) . . . . ?
N1 C3 C8 C7 -177.2(18) . . . . ?
N3 C12 C13 C14 175.4(16) . . . . ?
N3 C12 C17 N4 1.8(17) . . . . ?
N3 C12 C17 C16 -176.3(16) . . . . ?
N5 C21 C22 C23 177.3(19) . . . . ?
N5 C21 C26 N6 3(2) . . . . ?
N5 C21 C26 C25 -177.5(18) . . . . ?
N7 C1 C2 N1 10(2) . . . . ?
N7 C1 C2 N2 -171.6(15) . . . . ?
N7 C10 C11 N3 7(2) . . . . ?
N7 C10 C11 N4 -176.3(14) . . . . ?
N7 C19 C20 N5 11(2) . . . . ?
N7 C19 C20 N6 -172.4(15) . . . . ?
N8 C30 C31 C32 177.8(18) . . . . ?
N8 C30 C35 N9 2(2) . . . . ?
N8 C30 C35 C34 -178.2(16) . . . . ?
N10 C39 C40 C41 174.2(17) . . . . ?
N10 C39 C44 N11 2.0(19) . . . . ?
N10 C39 C44 C43 -172.8(17) . . . . ?
N12 C48 C49 C50 176.6(17) . . . . ?
N12 C48 C53 N13 -0.3(18) . . . . ?
N12 C48 C53 C52 -177.8(16) . . . . ?
N14 C28 C29 N8 10(2) . . . . ?
N14 C28 C29 N9 -173.0(16) . . . . ?
N14 C37 C38 N10 10(2) . . . . ?
N14 C37 C38 N11 -176.4(17) . . . . ?
N14 C46 C47 N12 11.4(19) . . . . ?
N14 C46 C47 N13 -171.5(14) . . . . ?
C1 N7 C10 C11 -154.9(13) . . . . ?
C1 N7 C19 C20 81.8(15) . . . . ?
C2 N1 C3 C4 -177.9(17) . . . . ?
C2 N1 C3 C8 -0.7(18) . . . . ?
C2 N2 C8 C3 -1(2) . . . . ?
C2 N2 C8 C7 177(2) . . . . ?
C3 N1 C2 N2 0.1(19) . . . . ?
C3 N1 C2 C1 178.6(15) . . . . ?
C3 C4 C5 C6 -1(3) . . . . ?
C4 C3 C8 N2 178.4(16) . . . . ?
C4 C3 C8 C7 0(3) . . . . ?
C4 C5 C6 C7 2(3) . . . . ?
C5 C6 C7 C8 -1(3) . . . . ?
C6 C7 C8 N2 -177.9(19) . . . . ?
C6 C7 C8 C3 0(3) . . . . ?
C8 N2 C2 N1 1(2) . . . . ?
C8 N2 C2 C1 -177.9(16) . . . . ?
C8 C3 C4 C5 0(3) . . . . ?
C9 N2 C2 N1 176.3(19) . . . . ?
C9 N2 C2 C1 -2(3) . . . . ?
C9 N2 C8 C3 -177(2) . . . . ?
C9 N2 C8 C7 1(3) . . . . ?
C10 N7 C1 C2 83.8(16) . . . . ?
C10 N7 C19 C20 -156.6(13) . . . . ?
C11 N3 C12 C13 -177.9(17) . . . . ?
C11 N3 C12 C17 -2.3(17) . . . . ?
C11 N4 C17 C12 -0.6(17) . . . . ?
C11 N4 C17 C16 177.3(17) . . . . ?
C12 N3 C11 N4 1.9(17) . . . . ?
C12 N3 C11 C10 178.6(15) . . . . ?
C12 C13 C14 C15 0(3) . . . . ?
C13 C12 C17 N4 178.1(14) . . . . ?
C13 C12 C17 C16 0(2) . . . . ?
C13 C14 C15 C16 0(3) . . . . ?
C14 C15 C16 C17 0(3) . . . . ?
C15 C16 C17 N4 -177.4(17) . . . . ?
C15 C16 C17 C12 0(3) . . . . ?
C17 N4 C11 N3 -0.9(18) . . . . ?
C17 N4 C11 C10 -177.5(15) . . . . ?
C17 C12 C13 C14 0(2) . . . . ?
C18 N4 C11 N3 176.4(15) . . . . ?
C18 N4 C11 C10 0(3) . . . . ?
C18 N4 C17 C12 -177.8(15) . . . . ?
C18 N4 C17 C16 0(3) . . . . ?
C19 N7 C1 C2 -155.4(13) . . . . ?
C19 N7 C10 C11 84.3(15) . . . . ?
C20 N5 C21 C22 -179.5(18) . . . . ?
C20 N5 C21 C26 -1.9(19) . . . . ?
C20 N6 C26 C21 -2(2) . . . . ?
C20 N6 C26 C25 178(2) . . . . ?
C21 N5 C20 N6 0.4(19) . . . . ?
C21 N5 C20 C19 177.7(15) . . . . ?
C21 C22 C23 C24 -1(3) . . . . ?
C22 C21 C26 N6 -179.4(16) . . . . ?
C22 C21 C26 C25 0(3) . . . . ?
C22 C23 C24 C25 3(3) . . . . ?
C23 C24 C25 C26 -2(3) . . . . ?
C24 C25 C26 N6 -179.4(19) . . . . ?
C24 C25 C26 C21 1(3) . . . . ?
C26 N6 C20 N5 1(2) . . . . ?
C26 N6 C20 C19 -176.0(16) . . . . ?
C26 C21 C22 C23 0(3) . . . . ?
C27 N6 C20 N5 178.6(18) . . . . ?
C27 N6 C20 C19 1(3) . . . . ?
C27 N6 C26 C21 -179.7(17) . . . . ?
C27 N6 C26 C25 0(3) . . . . ?
C28 N14 C37 C38 -154.4(14) . . . . ?
C28 N14 C46 C47 82.8(15) . . . . ?
C29 N8 C30 C31 177.7(19) . . . . ?
C29 N8 C30 C35 -2(2) . . . . ?
C29 N9 C35 C30 -0.7(19) . . . . ?
C29 N9 C35 C34 179(2) . . . . ?
C30 N8 C29 N9 2(2) . . . . ?
C30 N8 C29 C28 179.9(16) . . . . ?
C30 C31 C32 C33 2(3) . . . . ?
C31 C30 C35 N9 -178.2(17) . . . . ?
C31 C30 C35 C34 2(3) . . . . ?
C31 C32 C33 C34 -1(3) . . . . ?
C32 C33 C34 C35 0(3) . . . . ?
C33 C34 C35 N9 179.0(18) . . . . ?
C33 C34 C35 C30 -1(3) . . . . ?
C35 N9 C29 N8 -1(2) . . . . ?
C35 N9 C29 C28 -178.6(17) . . . . ?
C35 C30 C31 C32 -2(3) . . . . ?
C36 N9 C29 N8 179.6(19) . . . . ?
C36 N9 C29 C28 2(3) . . . . ?
C36 N9 C35 C30 178.8(18) . . . . ?
C36 N9 C35 C34 -1(3) . . . . ?
C37 N14 C28 C29 82.8(17) . . . . ?
C37 N14 C46 C47 -156.8(13) . . . . ?
C38 N10 C39 C40 -178.9(17) . . . . ?
C38 N10 C39 C44 -2.6(18) . . . . ?
C38 N11 C44 C39 -1(2) . . . . ?
C38 N11 C44 C43 173(2) . . . . ?
C39 N10 C38 N11 2.2(19) . . . . ?
C39 N10 C38 C37 176.9(17) . . . . ?
C39 C40 C41 C42 1(3) . . . . ?
C40 C39 C44 N11 178.7(15) . . . . ?
C40 C39 C44 C43 4(3) . . . . ?
C40 C41 C42 C43 -1(3) . . . . ?
C41 C42 C43 C44 3(3) . . . . ?
C42 C43 C44 N11 -178(2) . . . . ?
C42 C43 C44 C39 -5(3) . . . . ?
C44 N11 C38 N10 -1(2) . . . . ?
C44 N11 C38 C37 -175.5(18) . . . . ?
C44 C39 C40 C41 -2(3) . . . . ?
C45 N11 C38 N10 176.1(18) . . . . ?
C45 N11 C38 C37 2(3) . . . . ?
C45 N11 C44 C39 -177.8(18) . . . . ?
C45 N11 C44 C43 -4(3) . . . . ?
C46 N14 C28 C29 -157.4(14) . . . . ?
C46 N14 C37 C38 84.5(17) . . . . ?
C47 N12 C48 C49 -177.5(17) . . . . ?
C47 N12 C48 C53 0.7(17) . . . . ?
C47 N13 C53 C48 -0.2(18) . . . . ?
C47 N13 C53 C52 177.0(19) . . . . ?
C48 N12 C47 N13 -0.9(18) . . . . ?
C48 N12 C47 C46 176.5(13) . . . . ?
C48 C49 C50 C51 0(3) . . . . ?
C49 C48 C53 N13 178.2(15) . . . . ?
C49 C48 C53 C52 1(3) . . . . ?
C49 C50 C51 C52 2(3) . . . . ?
C50 C51 C52 C53 -2(3) . . . . ?
C51 C52 C53 N13 -175.6(18) . . . . ?
C51 C52 C53 C48 1(3) . . . . ?
C53 N13 C47 N12 0.7(19) . . . . ?
C53 N13 C47 C46 -176.6(14) . . . . ?
C53 C48 C49 C50 -1(2) . . . . ?
C54 N13 C47 N12 178.7(16) . . . . ?
C54 N13 C47 C46 1(3) . . . . ?
C54 N13 C53 C48 -178.3(16) . . . . ?
C54 N13 C53 C52 -1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
