# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_p21n
_audit_block_doi                 10.5517/cc13t0gd
_database_code_depnum_ccdc_archive 'CCDC 1036933'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2015-12-30 downloaded from the CCDC.
;
_audit_creation_date             2015-11-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H24 Eu N4 O9, Br, H2 O'
_chemical_formula_sum            'C34 H26 Br Eu N4 O10'
_chemical_formula_weight         882.46
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.8422(14)
_cell_length_b                   20.710(4)
_cell_length_c                   18.256(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.944(10)
_cell_angle_gamma                90
_cell_volume                     3100.9(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1044
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      18.671
_cell_measurement_theta_min      3.108
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.381
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.5795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0849 before and 0.0606 after correction.
The Ratio of minimum to maximum transmission is 0.7779.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_unetI/netI     0.1198
_diffrn_reflns_Laue_measured_fraction_full 0.855
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13622
_diffrn_reflns_point_group_measured_fraction_full 0.855
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.194
_diffrn_reflns_theta_min         1.553
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.855
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2969
_reflns_number_total             4799
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         4799
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      0.964
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0244P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0917
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O10(H10A,H10B)
2.b Rotating group:
 O9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C24(H24), C16(H16), C15(H15), C20(H20), C9(H9),
 C12(H12), C10(H10), C6(H6), C21(H21), C13(H13), C8(H8), C30(H30), C27(H27),
 C29(H29), C33(H33), C32(H32), C25(H25), C23(H23), C26(H26)
;
_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
Eu3 Eu 0.75597(5) -0.51284(2) -0.05028(3) 0.02154(14) Uani 1 1 d . . . . .
O1 O 0.4813(6) -0.4812(3) -0.1134(3) 0.0399(16) Uani 1 1 d . . . . .
O9 O 0.8866(6) -0.6200(2) -0.0055(3) 0.0314(15) Uani 1 1 d . . . . .
H9A H 0.9930 -0.6160 0.0191 0.047 Uiso 1 1 d GR . . . .
H9B H 0.8688 -0.6458 -0.0462 0.047 Uiso 1 1 d GR . . . .
O3 O -0.6609(7) -0.4165(3) -0.8443(3) 0.0320(16) Uani 1 1 d . . . . .
O2 O 0.3512(6) -0.4450(3) -0.0383(4) 0.0302(15) Uani 1 1 d . . . . .
O5 O 0.7754(6) -0.4274(3) -0.1233(3) 0.0343(17) Uani 1 1 d . . . . .
O6 O 0.8367(7) -0.3229(3) -0.1169(4) 0.0415(18) Uani 1 1 d . . . . .
O4 O -0.7873(7) -0.3228(3) -0.8507(4) 0.0353(16) Uani 1 1 d . . . . .
N2 N -0.2632(7) -0.3164(3) -0.4957(4) 0.0279(19) Uani 1 1 d . . . . .
N1 N -0.0906(8) -0.3328(3) -0.3767(4) 0.0282(19) Uani 1 1 d . . . . .
C2 C 0.2417(9) -0.4208(4) -0.1748(5) 0.022(2) Uani 1 1 d . . . . .
C3 C 0.1636(10) -0.3654(4) -0.1672(5) 0.031(2) Uani 1 1 d . . . . .
H3 H 0.1844 -0.3476 -0.1176 0.038 Uiso 1 1 calc R . . . .
C4 C 0.0533(10) -0.3363(4) -0.2344(6) 0.038(3) Uani 1 1 d . . . . .
H4 H 0.0023 -0.2980 -0.2303 0.045 Uiso 1 1 calc R . . . .
C7 C 0.2053(10) -0.4480(4) -0.2480(6) 0.036(3) Uani 1 1 d . . . . .
H7 H 0.2587 -0.4854 -0.2531 0.044 Uiso 1 1 calc R . . . .
C1 C 0.3695(10) -0.4518(4) -0.1031(6) 0.032(2) Uani 1 1 d . . . . .
C14 C -0.5737(10) -0.3502(4) -0.7309(5) 0.022(2) Uani 1 1 d . . . . .
C19 C 0.6367(10) -0.3626(4) -0.2368(5) 0.026(2) Uani 1 1 d . . . . .
C18 C 0.7584(10) -0.3705(5) -0.1526(6) 0.029(2) Uani 1 1 d . . . . .
C24 C 0.5499(11) -0.4154(4) -0.2793(6) 0.038(3) Uani 1 1 d . . . . .
H24 H 0.5708 -0.4564 -0.2570 0.046 Uiso 1 1 calc R . . . .
C16 C -0.3483(10) -0.3829(4) -0.6140(6) 0.037(3) Uani 1 1 d . . . . .
H16 H -0.2653 -0.4120 -0.5880 0.044 Uiso 1 1 calc R . . . .
C17 C -0.6841(9) -0.3638(4) -0.8153(6) 0.026(2) Uani 1 1 d . . . . .
C15 C -0.4510(10) -0.3931(4) -0.6917(5) 0.032(2) Uani 1 1 d . . . . .
H15 H -0.4368 -0.4297 -0.7180 0.038 Uiso 1 1 calc R . . . .
C20 C 0.6132(10) -0.3025(4) -0.2731(6) 0.037(3) Uani 1 1 d . . . . .
H20 H 0.6752 -0.2675 -0.2464 0.044 Uiso 1 1 calc R . . . .
C9 C -0.0917(10) -0.2675(4) -0.3924(5) 0.034(3) Uani 1 1 d . . . . .
H9 H -0.0289 -0.2362 -0.3580 0.041 Uiso 1 1 calc R . . . .
C12 C -0.4976(10) -0.2859(4) -0.6133(5) 0.032(2) Uani 1 1 d . . . . .
H12 H -0.5153 -0.2505 -0.5861 0.039 Uiso 1 1 calc R . . . .
C5 C 0.0194(10) -0.3645(4) -0.3075(6) 0.030(2) Uani 1 1 d . . . . .
C10 C -0.1999(10) -0.2572(4) -0.4667(5) 0.035(3) Uani 1 1 d . . . . .
H10 H -0.2261 -0.2178 -0.4928 0.042 Uiso 1 1 calc R . . . .
C11 C -0.3724(10) -0.3290(4) -0.5765(5) 0.027(2) Uani 1 1 d . . . . .
C6 C 0.0898(11) -0.4202(4) -0.3145(5) 0.038(3) Uani 1 1 d . . . . .
H6 H 0.0614 -0.4400 -0.3635 0.046 Uiso 1 1 calc R . . . .
C21 C 0.4991(11) -0.2942(4) -0.3484(6) 0.036(3) Uani 1 1 d . . . . .
H21 H 0.4825 -0.2539 -0.3724 0.044 Uiso 1 1 calc R . . . .
C13 C -0.5950(10) -0.2966(4) -0.6908(6) 0.035(3) Uani 1 1 d . . . . .
H13 H -0.6769 -0.2671 -0.7169 0.042 Uiso 1 1 calc R . . . .
C8 C -0.1970(10) -0.3617(4) -0.4412(5) 0.032(2) Uani 1 1 d . . . . .
H8 H -0.2204 -0.4056 -0.4469 0.039 Uiso 1 1 calc R . . . .
C22 C 0.4096(10) -0.3473(4) -0.3876(5) 0.026(2) Uani 1 1 d . . . . .
Br1 Br 0.0000 -0.5000 -0.5000 0.0475(4) Uani 1 2 d S T P . .
Br2 Br 0.5000 -0.5000 -0.5000 0.0596(5) Uani 1 2 d S T P . .
O7 O -0.0162(6) -0.4816(3) -0.9249(3) 0.0279(14) Uani 1 1 d . . . . .
O8 O -0.2367(7) -0.4211(3) -0.9553(4) 0.0353(16) Uani 1 1 d . . . . .
N3 N 0.2829(8) -0.3375(3) -0.4646(4) 0.0261(18) Uani 1 1 d . . . . .
C30 C -0.1365(10) -0.3748(4) -0.7980(5) 0.028(2) Uani 1 1 d . . . . .
H30 H -0.2309 -0.3575 -0.8352 0.034 Uiso 1 1 calc R . . . .
C34 C -0.1047(11) -0.4413(4) -0.9049(6) 0.030(2) Uani 1 1 d . . . . .
N4 N 0.1259(8) -0.3523(3) -0.5872(4) 0.0299(19) Uani 1 1 d . . . . .
C27 C 0.0850(11) -0.2928(4) -0.5649(6) 0.040(3) Uani 1 1 d . . . . .
H27 H 0.0048 -0.2648 -0.5964 0.049 Uiso 1 1 calc R . . . .
C29 C -0.0825(10) -0.3529(4) -0.7198(6) 0.037(3) Uani 1 1 d . . . . .
H29 H -0.1400 -0.3215 -0.7045 0.045 Uiso 1 1 calc R . . . .
C28 C 0.0593(10) -0.3796(4) -0.6658(5) 0.029(2) Uani 1 1 d . . . . .
C33 C 0.1395(9) -0.4289(4) -0.6848(5) 0.027(2) Uani 1 1 d . . . . .
H33 H 0.2292 -0.4486 -0.6467 0.033 Uiso 1 1 calc R . . . .
C32 C 0.0820(10) -0.4492(4) -0.7638(5) 0.031(2) Uani 1 1 d . . . . .
H32 H 0.1364 -0.4823 -0.7781 0.037 Uiso 1 1 calc R . . . .
C31 C -0.0514(10) -0.4218(4) -0.8207(5) 0.026(2) Uani 1 1 d . . . . .
C25 C 0.2423(10) -0.3785(4) -0.5256(6) 0.035(3) Uani 1 1 d . . . . .
H25 H 0.2884 -0.4190 -0.5249 0.042 Uiso 1 1 calc R . . . .
C23 C 0.4337(11) -0.4075(4) -0.3539(6) 0.040(3) Uani 1 1 d . . . . .
H23 H 0.3723 -0.4425 -0.3811 0.047 Uiso 1 1 calc R . . . .
C26 C 0.1851(11) -0.2833(4) -0.4881(6) 0.046(3) Uani 1 1 d . . . . .
H26 H 0.1872 -0.2473 -0.4574 0.055 Uiso 1 1 calc R . . . .
O10 O 0.5019(9) -0.3268(4) 0.0298(5) 0.071(2) Uani 1 1 d . . . . .
H10A H 0.3997 -0.3332 0.0135 0.106 Uiso 1 1 d G . . . .
H10B H 0.5495 -0.3493 0.0709 0.106 Uiso 1 1 d G . . . .


_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
Eu3 Eu3 4.0442(10) 3_745 ?
Eu3 O1 2.358(5) . ?
Eu3 O9 2.495(5) . ?
Eu3 O3 2.311(6) 3_544 ?
Eu3 O2 2.327(6) 3_645 ?
Eu3 O5 2.260(6) . ?
Eu3 O7 2.508(5) 3_644 ?
Eu3 O7 2.504(5) 1_656 ?
Eu3 O8 2.557(6) 1_656 ?
Eu3 C34 2.883(9) 1_656 ?
O1 C1 1.234(10) . ?
O9 H9A 0.8819 . ?
O9 H9B 0.8805 . ?
O3 Eu3 2.311(6) 3_544 ?
O3 C17 1.263(10) . ?
O2 Eu3 2.327(6) 3_645 ?
O2 C1 1.261(11) . ?
O5 C18 1.279(10) . ?
O6 C18 1.240(9) . ?
O4 C17 1.238(9) . ?
N2 C10 1.370(10) . ?
N2 C11 1.452(10) . ?
N2 C8 1.332(10) . ?
N1 C9 1.381(10) . ?
N1 C5 1.432(10) . ?
N1 C8 1.342(10) . ?
C2 C3 1.372(11) . ?
C2 C7 1.373(11) . ?
C2 C1 1.515(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(12) . ?
C7 H7 0.9300 . ?
C7 C6 1.386(11) . ?
C14 C17 1.512(11) . ?
C14 C15 1.377(10) . ?
C14 C13 1.381(11) . ?
C19 C18 1.520(11) . ?
C19 C24 1.393(11) . ?
C19 C20 1.389(11) . ?
C24 H24 0.9300 . ?
C24 C23 1.375(11) . ?
C16 H16 0.9300 . ?
C16 C15 1.386(11) . ?
C16 C11 1.367(11) . ?
C15 H15 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.378(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.352(11) . ?
C12 H12 0.9300 . ?
C12 C11 1.386(10) . ?
C12 C13 1.372(11) . ?
C5 C6 1.339(11) . ?
C10 H10 0.9300 . ?
C6 H6 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.386(11) . ?
C13 H13 0.9300 . ?
C8 H8 0.9300 . ?
C22 N3 1.448(10) . ?
C22 C23 1.373(11) . ?
O7 Eu3 2.504(5) 1_454 ?
O7 Eu3 2.508(5) 3_644 ?
O7 C34 1.287(10) . ?
O8 Eu3 2.557(6) 1_454 ?
O8 C34 1.257(9) . ?
N3 C25 1.338(10) . ?
N3 C26 1.383(10) . ?
C30 H30 0.9300 . ?
C30 C29 1.400(11) . ?
C30 C31 1.386(11) . ?
C34 Eu3 2.883(9) 1_454 ?
C34 C31 1.486(12) . ?
N4 C27 1.385(10) . ?
N4 C28 1.448(10) . ?
N4 C25 1.323(10) . ?
C27 H27 0.9300 . ?
C27 C26 1.365(12) . ?
C29 H29 0.9300 . ?
C29 C28 1.387(11) . ?
C28 C33 1.361(11) . ?
C33 H33 0.9300 . ?
C33 C32 1.403(11) . ?
C32 H32 0.9300 . ?
C32 C31 1.368(11) . ?
C25 H25 0.9300 . ?
C23 H23 0.9300 . ?
C26 H26 0.9300 . ?
O10 H10A 0.8499 . ?
O10 H10B 0.8498 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu3 Eu3 156.13(15) . 3_745 ?
O1 Eu3 O9 132.32(19) . . ?
O1 Eu3 O7 134.80(19) . 1_656 ?
O1 Eu3 O7 140.4(2) . 3_644 ?
O1 Eu3 O8 83.4(2) . 1_656 ?
O1 Eu3 C34 108.3(2) . 1_656 ?
O9 Eu3 Eu3 71.55(12) . 3_745 ?
O9 Eu3 O7 79.30(18) . 1_656 ?
O9 Eu3 O7 71.04(18) . 3_644 ?
O9 Eu3 O8 123.18(19) . 1_656 ?
O9 Eu3 C34 99.7(2) . 1_656 ?
O3 Eu3 Eu3 117.09(14) 3_544 3_745 ?
O3 Eu3 O1 77.4(2) 3_544 . ?
O3 Eu3 O9 71.91(19) 3_544 . ?
O3 Eu3 O2 103.0(2) 3_544 3_645 ?
O3 Eu3 O7 147.42(18) 3_544 1_656 ?
O3 Eu3 O7 83.86(19) 3_544 3_644 ?
O3 Eu3 O8 160.81(19) 3_544 1_656 ?
O3 Eu3 C34 171.5(2) 3_544 1_656 ?
O2 Eu3 Eu3 112.11(13) 3_645 3_745 ?
O2 Eu3 O1 80.3(2) 3_645 . ?
O2 Eu3 O9 72.39(19) 3_645 . ?
O2 Eu3 O7 81.90(19) 3_645 1_656 ?
O2 Eu3 O7 138.37(18) 3_645 3_644 ?
O2 Eu3 O8 73.8(2) 3_645 1_656 ?
O2 Eu3 C34 72.4(2) 3_645 1_656 ?
O5 Eu3 Eu3 82.03(13) . 3_745 ?
O5 Eu3 O1 77.6(2) . . ?
O5 Eu3 O9 139.6(2) . . ?
O5 Eu3 O3 95.1(2) . 3_544 ?
O5 Eu3 O2 147.5(2) . 3_645 ?
O5 Eu3 O7 69.6(2) . 3_644 ?
O5 Eu3 O7 97.2(2) . 1_656 ?
O5 Eu3 O8 80.2(2) . 1_656 ?
O5 Eu3 C34 92.3(2) . 1_656 ?
O7 Eu3 Eu3 36.25(12) 1_656 3_745 ?
O7 Eu3 Eu3 36.18(12) 3_644 3_745 ?
O7 Eu3 O7 72.4(2) 1_656 3_644 ?
O7 Eu3 O8 111.35(18) 3_644 1_656 ?
O7 Eu3 O8 51.69(17) 1_656 1_656 ?
O7 Eu3 C34 26.46(19) 1_656 1_656 ?
O7 Eu3 C34 94.9(2) 3_644 1_656 ?
O8 Eu3 Eu3 80.91(13) 1_656 3_745 ?
O8 Eu3 C34 25.8(2) 1_656 1_656 ?
C34 Eu3 Eu3 59.88(18) 1_656 3_745 ?
C1 O1 Eu3 143.2(6) . . ?
Eu3 O9 H9A 111.0 . . ?
Eu3 O9 H9B 110.3 . . ?
H9A O9 H9B 107.9 . . ?
C17 O3 Eu3 146.2(6) . 3_544 ?
C1 O2 Eu3 147.1(5) . 3_645 ?
C18 O5 Eu3 160.8(6) . . ?
C10 N2 C11 125.0(7) . . ?
C8 N2 C10 109.8(7) . . ?
C8 N2 C11 124.9(7) . . ?
C9 N1 C5 125.5(7) . . ?
C8 N1 C9 107.7(7) . . ?
C8 N1 C5 126.3(7) . . ?
C3 C2 C7 119.9(8) . . ?
C3 C2 C1 120.5(8) . . ?
C7 C2 C1 119.6(8) . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.1(9) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(8) . . ?
C5 C4 H4 120.1 . . ?
C2 C7 H7 119.7 . . ?
C2 C7 C6 120.6(8) . . ?
C6 C7 H7 119.7 . . ?
O1 C1 O2 126.0(9) . . ?
O1 C1 C2 117.4(10) . . ?
O2 C1 C2 116.6(8) . . ?
C15 C14 C17 119.5(8) . . ?
C15 C14 C13 118.7(8) . . ?
C13 C14 C17 121.7(8) . . ?
C24 C19 C18 120.9(8) . . ?
C20 C19 C18 120.2(8) . . ?
C20 C19 C24 119.0(8) . . ?
O5 C18 C19 116.7(8) . . ?
O6 C18 O5 123.9(8) . . ?
O6 C18 C19 119.4(8) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 C19 120.7(8) . . ?
C23 C24 H24 119.6 . . ?
C15 C16 H16 120.9 . . ?
C11 C16 H16 120.9 . . ?
C11 C16 C15 118.2(8) . . ?
O3 C17 C14 116.4(8) . . ?
O4 C17 O3 125.3(9) . . ?
O4 C17 C14 118.3(8) . . ?
C14 C15 C16 121.4(8) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.7(8) . . ?
C21 C20 H20 119.6 . . ?
N1 C9 H9 126.0 . . ?
C10 C9 N1 108.1(8) . . ?
C10 C9 H9 126.0 . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C13 C12 C11 118.4(8) . . ?
C4 C5 N1 119.2(8) . . ?
C6 C5 N1 119.9(9) . . ?
C6 C5 C4 120.9(8) . . ?
N2 C10 H10 126.9 . . ?
C9 C10 N2 106.3(8) . . ?
C9 C10 H10 126.9 . . ?
C16 C11 N2 119.1(8) . . ?
C16 C11 C12 121.9(8) . . ?
C12 C11 N2 119.0(7) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 C7 119.5(9) . . ?
C5 C6 H6 120.3 . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.7(8) . . ?
C22 C21 H21 120.7 . . ?
C14 C13 H13 119.4 . . ?
C12 C13 C14 121.2(8) . . ?
C12 C13 H13 119.4 . . ?
N2 C8 N1 108.1(7) . . ?
N2 C8 H8 125.9 . . ?
N1 C8 H8 125.9 . . ?
C21 C22 N3 118.4(8) . . ?
C23 C22 C21 121.7(8) . . ?
C23 C22 N3 119.8(8) . . ?
Eu3 O7 Eu3 107.6(2) 1_454 3_644 ?
C34 O7 Eu3 141.0(5) . 3_644 ?
C34 O7 Eu3 93.4(5) . 1_454 ?
C34 O8 Eu3 91.7(5) . 1_454 ?
C25 N3 C22 126.1(7) . . ?
C25 N3 C26 108.3(7) . . ?
C26 N3 C22 125.6(7) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C31 C30 C29 121.1(8) . . ?
O7 C34 Eu3 60.1(4) . 1_454 ?
O7 C34 C31 118.5(8) . . ?
O8 C34 Eu3 62.4(5) . 1_454 ?
O8 C34 O7 120.4(9) . . ?
O8 C34 C31 121.0(8) . . ?
C31 C34 Eu3 162.4(6) . 1_454 ?
C27 N4 C28 125.7(7) . . ?
C25 N4 C27 108.8(8) . . ?
C25 N4 C28 125.5(7) . . ?
N4 C27 H27 126.6 . . ?
C26 C27 N4 106.8(8) . . ?
C26 C27 H27 126.6 . . ?
C30 C29 H29 121.0 . . ?
C28 C29 C30 118.0(8) . . ?
C28 C29 H29 121.0 . . ?
C29 C28 N4 118.3(8) . . ?
C33 C28 N4 119.2(8) . . ?
C33 C28 C29 122.5(9) . . ?
C28 C33 H33 121.2 . . ?
C28 C33 C32 117.6(8) . . ?
C32 C33 H33 121.2 . . ?
C33 C32 H32 118.8 . . ?
C31 C32 C33 122.4(8) . . ?
C31 C32 H32 118.8 . . ?
C30 C31 C34 120.2(8) . . ?
C32 C31 C30 118.3(9) . . ?
C32 C31 C34 121.5(8) . . ?
N3 C25 H25 125.4 . . ?
N4 C25 N3 109.1(7) . . ?
N4 C25 H25 125.4 . . ?
C24 C23 H23 120.5 . . ?
C22 C23 C24 119.0(8) . . ?
C22 C23 H23 120.5 . . ?
N3 C26 H26 126.5 . . ?
C27 C26 N3 107.0(8) . . ?
C27 C26 H26 126.5 . . ?
H10A O10 H10B 109.5 . . ?

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
Eu3 O1 C1 O2 -27.9(15) . . . . ?
Eu3 O1 C1 C2 152.2(7) . . . . ?
Eu3 O3 C17 O4 -9.4(17) 3_544 . . . ?
Eu3 O3 C17 C14 171.6(7) 3_544 . . . ?
Eu3 O2 C1 O1 -87.9(12) 3_645 . . . ?
Eu3 O2 C1 C2 92.0(11) 3_645 . . . ?
Eu3 O5 C18 O6 76.6(19) . . . . ?
Eu3 O5 C18 C19 -104.8(17) . . . . ?
Eu3 O7 C34 Eu3 123.7(8) 3_644 . . 1_454 ?
Eu3 O7 C34 O8 -17.3(8) 1_454 . . . ?
Eu3 O7 C34 O8 106.4(9) 3_644 . . . ?
Eu3 O7 C34 C31 -76.4(11) 3_644 . . . ?
Eu3 O7 C34 C31 159.9(7) 1_454 . . . ?
Eu3 O8 C34 O7 16.9(8) 1_454 . . . ?
Eu3 O8 C34 C31 -160.2(7) 1_454 . . . ?
Eu3 C34 C31 C30 -104(2) 1_454 . . . ?
Eu3 C34 C31 C32 76(2) 1_454 . . . ?
N1 C9 C10 N2 -0.4(11) . . . . ?
N1 C5 C6 C7 175.1(8) . . . . ?
C2 C3 C4 C5 2.2(14) . . . . ?
C2 C7 C6 C5 3.4(15) . . . . ?
C3 C2 C7 C6 -0.3(14) . . . . ?
C3 C2 C1 O1 -149.2(8) . . . . ?
C3 C2 C1 O2 31.0(11) . . . . ?
C3 C4 C5 N1 -177.9(8) . . . . ?
C3 C4 C5 C6 1.0(14) . . . . ?
C4 C5 C6 C7 -3.8(15) . . . . ?
C7 C2 C3 C4 -2.5(13) . . . . ?
C7 C2 C1 O1 30.1(12) . . . . ?
C7 C2 C1 O2 -149.8(8) . . . . ?
C1 C2 C3 C4 176.7(8) . . . . ?
C1 C2 C7 C6 -179.5(8) . . . . ?
C19 C24 C23 C22 3.1(15) . . . . ?
C19 C20 C21 C22 -0.8(15) . . . . ?
C18 C19 C24 C23 176.5(9) . . . . ?
C18 C19 C20 C21 -177.7(9) . . . . ?
C24 C19 C18 O5 -0.4(13) . . . . ?
C24 C19 C18 O6 178.2(8) . . . . ?
C24 C19 C20 C21 3.7(15) . . . . ?
C17 C14 C15 C16 -179.2(8) . . . . ?
C17 C14 C13 C12 177.7(9) . . . . ?
C15 C14 C17 O3 3.2(12) . . . . ?
C15 C14 C17 O4 -175.9(8) . . . . ?
C15 C14 C13 C12 -0.5(14) . . . . ?
C15 C16 C11 N2 -178.2(8) . . . . ?
C15 C16 C11 C12 1.6(14) . . . . ?
C20 C19 C18 O5 -179.0(8) . . . . ?
C20 C19 C18 O6 -0.3(13) . . . . ?
C20 C19 C24 C23 -4.9(15) . . . . ?
C20 C21 C22 N3 176.1(9) . . . . ?
C20 C21 C22 C23 -1.0(14) . . . . ?
C9 N1 C5 C4 43.7(13) . . . . ?
C9 N1 C5 C6 -135.3(9) . . . . ?
C9 N1 C8 N2 -0.1(10) . . . . ?
C5 N1 C9 C10 173.2(9) . . . . ?
C5 N1 C8 N2 -173.0(8) . . . . ?
C10 N2 C11 C16 137.6(9) . . . . ?
C10 N2 C11 C12 -42.2(13) . . . . ?
C10 N2 C8 N1 -0.1(10) . . . . ?
C11 N2 C10 C9 -173.5(8) . . . . ?
C11 N2 C8 N1 173.7(8) . . . . ?
C11 C16 C15 C14 0.4(14) . . . . ?
C11 C12 C13 C14 2.4(15) . . . . ?
C21 C22 N3 C25 144.1(9) . . . . ?
C21 C22 N3 C26 -34.5(13) . . . . ?
C21 C22 C23 C24 -0.1(15) . . . . ?
C13 C14 C17 O3 -175.1(8) . . . . ?
C13 C14 C17 O4 5.9(13) . . . . ?
C13 C14 C15 C16 -0.9(14) . . . . ?
C13 C12 C11 N2 176.8(8) . . . . ?
C13 C12 C11 C16 -3.0(14) . . . . ?
C8 N2 C10 C9 0.3(11) . . . . ?
C8 N2 C11 C16 -35.3(14) . . . . ?
C8 N2 C11 C12 144.9(9) . . . . ?
C8 N1 C9 C10 0.3(11) . . . . ?
C8 N1 C5 C4 -144.7(9) . . . . ?
C8 N1 C5 C6 36.4(14) . . . . ?
C22 N3 C25 N4 -177.4(8) . . . . ?
C22 N3 C26 C27 178.6(9) . . . . ?
O7 C34 C31 C30 174.9(8) . . . . ?
O7 C34 C31 C32 -4.8(13) . . . . ?
O8 C34 C31 C30 -7.9(13) . . . . ?
O8 C34 C31 C32 172.4(8) . . . . ?
N3 C22 C23 C24 -177.2(9) . . . . ?
C30 C29 C28 N4 173.2(8) . . . . ?
C30 C29 C28 C33 -5.1(14) . . . . ?
N4 C27 C26 N3 -1.0(12) . . . . ?
N4 C28 C33 C32 -172.8(8) . . . . ?
C27 N4 C28 C29 -16.1(14) . . . . ?
C27 N4 C28 C33 162.2(9) . . . . ?
C27 N4 C25 N3 -2.0(11) . . . . ?
C29 C30 C31 C34 -176.1(8) . . . . ?
C29 C30 C31 C32 3.6(13) . . . . ?
C29 C28 C33 C32 5.4(14) . . . . ?
C28 N4 C27 C26 -174.8(9) . . . . ?
C28 N4 C25 N3 174.7(8) . . . . ?
C28 C33 C32 C31 -1.1(13) . . . . ?
C33 C32 C31 C30 -3.3(13) . . . . ?
C33 C32 C31 C34 176.4(8) . . . . ?
C31 C30 C29 C28 0.4(14) . . . . ?
C25 N3 C26 C27 -0.2(11) . . . . ?
C25 N4 C27 C26 1.9(12) . . . . ?
C25 N4 C28 C29 167.7(9) . . . . ?
C25 N4 C28 C33 -14.0(14) . . . . ?
C23 C22 N3 C25 -38.7(14) . . . . ?
C23 C22 N3 C26 142.7(9) . . . . ?
C26 N3 C25 N4 1.4(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 'Hydrothermal synthesis method'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_p21nnnnnnnn
_audit_block_doi                 10.5517/cc13t0hf
_database_code_depnum_ccdc_archive 'CCDC 1036934'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2015-12-30 downloaded from the CCDC.
;
_audit_creation_date             2015-11-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H24 Eu N4 O9, 0.5(Br), 0.5(Cl), H2 O'
_chemical_formula_sum            'C34 H26 Br0.50 Cl0.50 Eu N4 O10'
_chemical_formula_weight         860.23
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.8847(13)
_cell_length_b                   20.515(3)
_cell_length_c                   18.2437(18)
_cell_angle_alpha                90
_cell_angle_beta                 111.624(5)
_cell_angle_gamma                90
_cell_volume                     3091.2(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4873
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.652
_cell_measurement_theta_min      2.402
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.788
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dull light yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21582
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.085
_diffrn_reflns_theta_min         1.558
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4099
_reflns_number_total             5597
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.867
_refine_diff_density_min         -3.323
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         5597
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0721P)²+23.6354P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1564
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O10(H10A,H10B)
2.b Rotating group:
 O9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C23(H23), C20(H20), C7(H7), C24(H24), C21(H21), C3(H3), C25(H25),
 C12(H12), C15(H15), C29(H29), C26(H26), C8(H8), C10(H10), C33(H33), C13(H13),
 C9(H9), C27(H27), C16(H16), C4(H4), C30(H30), C32(H32)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.24299(5) -0.51280(2) -0.45048(2) 0.02410(16) Uani 1 1 d . . . . .
O1 O 0.5150(7) -0.4800(4) -0.3870(4) 0.0446(17) Uani 1 1 d . . . . .
O2 O 0.6492(7) -0.4447(3) -0.4609(3) 0.0382(16) Uani 1 1 d . . . . .
O6 O 0.1599(8) -0.3201(3) -0.3829(4) 0.0457(18) Uani 1 1 d . . . . .
O5 O 0.2222(8) -0.4240(3) -0.3797(4) 0.0434(17) Uani 1 1 d . . . . .
O4 O 1.7876(7) -0.3222(3) 0.3494(3) 0.0395(16) Uani 1 1 d . . . . .
O9 O 0.1137(7) -0.6219(3) -0.4927(4) 0.0375(15) Uani 1 1 d . . . . .
H9A H 0.0170 -0.6173 -0.5284 0.056 Uiso 1 1 d GR . . . .
H9B H 0.1056 -0.6425 -0.4526 0.056 Uiso 1 1 d GR . . . .
O3 O 1.6635(7) -0.4170(3) 0.3433(3) 0.0355(15) Uani 1 1 d . . . . .
N4 N 0.8666(9) -0.3543(4) 0.0845(4) 0.0342(18) Uani 1 1 d . . . . .
N2 N 1.2613(8) -0.3180(4) -0.0039(4) 0.0327(18) Uani 1 1 d . . . . .
N1 N 1.0876(8) -0.3337(4) -0.1209(4) 0.0342(18) Uani 1 1 d . . . . .
N3 N 0.7064(9) -0.3398(4) -0.0363(4) 0.0323(17) Uani 1 1 d . . . . .
C22 C 0.5801(10) -0.3491(5) -0.1131(5) 0.032(2) Uani 1 1 d . . . . .
C6 C 0.8995(11) -0.4206(5) -0.1841(5) 0.044(3) Uani 1 1 d . . . . .
H6 H 0.9217 -0.4394 -0.1348 0.053 Uiso 1 1 calc R . . . .
C18 C 0.2379(10) -0.3689(5) -0.3491(5) 0.032(2) Uani 1 1 d . . . . .
C23 C 0.5492(12) -0.4093(5) -0.1475(5) 0.038(2) Uani 1 1 d . . . . .
H23 H 0.6037 -0.4458 -0.1201 0.046 Uiso 1 1 calc R . . . .
C20 C 0.3851(11) -0.3017(5) -0.2287(5) 0.041(2) Uani 1 1 d . . . . .
H20 H 0.3298 -0.2653 -0.2558 0.049 Uiso 1 1 calc R . . . .
C7 C 0.7859(11) -0.4478(5) -0.2506(5) 0.041(2) Uani 1 1 d . . . . .
H7 H 0.7281 -0.4843 -0.2456 0.049 Uiso 1 1 calc R . . . .
C19 C 0.3545(10) -0.3620(4) -0.2653(5) 0.0289(19) Uani 1 1 d . . . . .
C1 C 0.6295(10) -0.4508(5) -0.3965(5) 0.030(2) Uani 1 1 d . . . . .
C24 C 0.4367(12) -0.4155(5) -0.2230(5) 0.040(2) Uani 1 1 d . . . . .
H24 H 0.4153 -0.4566 -0.2461 0.048 Uiso 1 1 calc R . . . .
C11 C 1.3709(10) -0.3300(5) 0.0760(5) 0.032(2) Uani 1 1 d . . . . .
C2 C 0.7564(10) -0.4218(5) -0.3246(5) 0.032(2) Uani 1 1 d . . . . .
C21 C 0.4975(12) -0.2944(5) -0.1518(5) 0.043(2) Uani 1 1 d . . . . .
H21 H 0.5163 -0.2538 -0.1273 0.051 Uiso 1 1 calc R . . . .
C14 C 1.5737(10) -0.3511(4) 0.2301(5) 0.030(2) Uani 1 1 d . . . . .
C3 C 0.8406(11) -0.3668(5) -0.3301(5) 0.037(2) Uani 1 1 d . . . . .
H3 H 0.8226 -0.3489 -0.3794 0.044 Uiso 1 1 calc R . . . .
C25 C 0.7424(11) -0.3809(5) 0.0243(5) 0.037(2) Uani 1 1 d . . . . .
H25 H 0.6917 -0.4204 0.0250 0.045 Uiso 1 1 calc R . . . .
C12 C 1.4947(11) -0.2864(5) 0.1117(5) 0.037(2) Uani 1 1 d . . . . .
H12 H 1.5105 -0.2504 0.0844 0.044 Uiso 1 1 calc R . . . .
C15 C 1.4497(11) -0.3946(5) 0.1916(5) 0.040(2) Uani 1 1 d . . . . .
H15 H 1.4353 -0.4313 0.2182 0.048 Uiso 1 1 calc R . . . .
C29 C 1.0728(10) -0.3549(5) 0.2167(5) 0.035(2) Uani 1 1 d . . . . .
H29 H 1.1286 -0.3230 0.2007 0.042 Uiso 1 1 calc R . . . .
C17 C 1.6834(10) -0.3639(4) 0.3140(5) 0.029(2) Uani 1 1 d . . . . .
C26 C 0.8092(12) -0.2871(5) -0.0147(6) 0.046(3) Uani 1 1 d . . . . .
H26 H 0.8101 -0.2517 -0.0464 0.056 Uiso 1 1 calc R . . . .
C5 C 0.9795(9) -0.3650(5) -0.1918(5) 0.031(2) Uani 1 1 d . . . . .
C8 C 1.1932(11) -0.3628(5) -0.0576(5) 0.040(2) Uani 1 1 d . . . . .
H8 H 1.2152 -0.4073 -0.0522 0.048 Uiso 1 1 calc R . . . .
C10 C 1.2013(12) -0.2574(5) -0.0336(5) 0.041(2) Uani 1 1 d . . . . .
H10 H 1.2296 -0.2175 -0.0080 0.049 Uiso 1 1 calc R . . . .
C33 C 0.8551(10) -0.4327(5) 0.1843(5) 0.033(2) Uani 1 1 d . . . . .
H33 H 0.7653 -0.4526 0.1471 0.040 Uiso 1 1 calc R . . . .
C28 C 0.9333(10) -0.3818(5) 0.1632(5) 0.031(2) Uani 1 1 d . . . . .
C13 C 1.5946(11) -0.2977(5) 0.1889(5) 0.040(2) Uani 1 1 d . . . . .
H13 H 1.6780 -0.2685 0.2139 0.048 Uiso 1 1 calc R . . . .
C9 C 1.0926(11) -0.2679(5) -0.1076(5) 0.040(2) Uani 1 1 d . . . . .
H9 H 1.0327 -0.2362 -0.1428 0.048 Uiso 1 1 calc R . . . .
C27 C 0.9080(13) -0.2962(5) 0.0604(5) 0.046(3) Uani 1 1 d . . . . .
H27 H 0.9897 -0.2682 0.0905 0.056 Uiso 1 1 calc R . . . .
C16 C 1.3472(11) -0.3840(5) 0.1143(5) 0.041(2) Uani 1 1 d . . . . .
H16 H 1.2640 -0.4131 0.0890 0.049 Uiso 1 1 calc R . . . .
C4 C 0.9507(11) -0.3376(5) -0.2640(5) 0.040(2) Uani 1 1 d . . . . .
H4 H 1.0045 -0.2998 -0.2684 0.048 Uiso 1 1 calc R . . . .
C30 C 1.1291(11) -0.3756(5) 0.2943(5) 0.034(2) Uani 1 1 d . . . . .
H30 H 1.2223 -0.3571 0.3306 0.041 Uiso 1 1 calc R . . . .
C32 C 0.9135(11) -0.4534(5) 0.2620(5) 0.032(2) Uani 1 1 d . . . . .
H32 H 0.8624 -0.4876 0.2770 0.038 Uiso 1 1 calc R . . . .
C31 C 1.0482(10) -0.4236(5) 0.3183(5) 0.033(2) Uani 1 1 d . . . . .
O8 O 1.2333(8) -0.4216(3) 0.4524(3) 0.0430(17) Uani 1 1 d . . . . .
C34 C 1.1026(10) -0.4424(4) 0.4036(5) 0.031(2) Uani 1 1 d . . . . .
Br1 Br 1.0000 -0.5000 0.0000 0.1088(9) Uani 1 2 d S T P . .
Cl1 Cl 0.5000 -0.5000 0.0000 0.0771(15) Uani 1 2 d S T P . .
O7 O 1.0168(7) -0.4829(3) 0.4251(3) 0.0299(13) Uani 1 1 d . . . . .
O10 O 0.4948(12) -0.3277(5) -0.5334(7) 0.080(3) Uani 1 1 d . . . . .
H10A H 0.5941 -0.3381 -0.5192 0.121 Uiso 1 1 d G . . . .
H10B H 0.4417 -0.3597 -0.5256 0.121 Uiso 1 1 d G . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 Eu1 4.0539(10) 3_544 ?
Eu1 O1 2.361(6) . ?
Eu1 O2 2.330(6) 3_644 ?
Eu1 O5 2.279(6) . ?
Eu1 O9 2.504(6) . ?
Eu1 O3 2.323(6) 3_745 ?
Eu1 O8 2.557(6) 1_454 ?
Eu1 C34 2.878(8) 1_454 ?
Eu1 O7 2.517(6) 3_645 ?
Eu1 O7 2.491(6) 1_454 ?
O1 C1 1.246(10) . ?
O2 Eu1 2.330(6) 3_644 ?
O2 C1 1.256(10) . ?
O6 C18 1.244(11) . ?
O5 C18 1.246(11) . ?
O4 C17 1.252(10) . ?
O9 H9A 0.8703 . ?
O9 H9B 0.8703 . ?
O3 Eu1 2.322(6) 3_745 ?
O3 C17 1.254(10) . ?
N4 C25 1.353(11) . ?
N4 C28 1.451(10) . ?
N4 C27 1.367(12) . ?
N2 C11 1.445(10) . ?
N2 C8 1.317(12) . ?
N2 C10 1.382(12) . ?
N1 C5 1.446(10) . ?
N1 C8 1.331(11) . ?
N1 C9 1.370(12) . ?
N3 C22 1.449(10) . ?
N3 C25 1.333(11) . ?
N3 C26 1.375(12) . ?
C22 C23 1.366(13) . ?
C22 C21 1.384(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.379(12) . ?
C6 C5 1.378(13) . ?
C18 C19 1.505(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.378(12) . ?
C20 H20 0.9300 . ?
C20 C19 1.384(13) . ?
C20 C21 1.399(12) . ?
C7 H7 0.9300 . ?
C7 C2 1.384(12) . ?
C19 C24 1.386(12) . ?
C1 C2 1.502(11) . ?
C24 H24 0.9300 . ?
C11 C12 1.380(12) . ?
C11 C16 1.368(13) . ?
C2 C3 1.379(13) . ?
C21 H21 0.9300 . ?
C14 C15 1.389(12) . ?
C14 C17 1.504(11) . ?
C14 C13 1.380(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(12) . ?
C25 H25 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.380(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(12) . ?
C29 H29 0.9300 . ?
C29 C28 1.379(12) . ?
C29 C30 1.384(12) . ?
C26 H26 0.9300 . ?
C26 C27 1.339(13) . ?
C5 C4 1.367(12) . ?
C8 H8 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.357(12) . ?
C33 H33 0.9300 . ?
C33 C28 1.386(12) . ?
C33 C32 1.384(12) . ?
C13 H13 0.9300 . ?
C9 H9 0.9300 . ?
C27 H27 0.9300 . ?
C16 H16 0.9300 . ?
C4 H4 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.382(13) . ?
C32 H32 0.9300 . ?
C32 C31 1.398(12) . ?
C31 C34 1.501(12) . ?
O8 Eu1 2.557(6) 1_656 ?
O8 C34 1.249(10) . ?
C34 Eu1 2.878(8) 1_656 ?
C34 O7 1.283(10) . ?
O7 Eu1 2.517(6) 3_645 ?
O7 Eu1 2.491(6) 1_656 ?
O10 H10A 0.8500 . ?
O10 H10B 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu1 Eu1 155.71(19) . 3_544 ?
O1 Eu1 O9 132.6(2) . . ?
O1 Eu1 O8 84.1(2) . 1_454 ?
O1 Eu1 C34 109.1(2) . 1_454 ?
O1 Eu1 O7 139.7(2) . 3_645 ?
O1 Eu1 O7 135.5(2) . 1_454 ?
O2 Eu1 Eu1 112.45(14) 3_644 3_544 ?
O2 Eu1 O1 80.7(2) 3_644 . ?
O2 Eu1 O9 73.2(2) 3_644 . ?
O2 Eu1 O8 73.2(2) 3_644 1_454 ?
O2 Eu1 C34 72.3(2) 3_644 1_454 ?
O2 Eu1 O7 138.9(2) 3_644 3_645 ?
O2 Eu1 O7 82.0(2) 3_644 1_454 ?
O5 Eu1 Eu1 81.58(16) . 3_544 ?
O5 Eu1 O1 77.1(2) . . ?
O5 Eu1 O2 146.3(2) . 3_644 ?
O5 Eu1 O9 139.9(2) . . ?
O5 Eu1 O3 95.6(2) . 3_745 ?
O5 Eu1 O8 79.6(2) . 1_454 ?
O5 Eu1 C34 91.4(2) . 1_454 ?
O5 Eu1 O7 69.7(2) . 3_645 ?
O5 Eu1 O7 96.5(2) . 1_454 ?
O9 Eu1 Eu1 71.70(15) . 3_544 ?
O9 Eu1 O8 123.1(2) . 1_454 ?
O9 Eu1 C34 99.8(2) . 1_454 ?
O9 Eu1 O7 71.2(2) . 3_645 ?
O3 Eu1 Eu1 116.57(15) 3_745 3_544 ?
O3 Eu1 O1 77.3(2) 3_745 . ?
O3 Eu1 O2 104.0(2) 3_745 3_644 ?
O3 Eu1 O9 71.7(2) 3_745 . ?
O3 Eu1 O8 161.4(2) 3_745 1_454 ?
O3 Eu1 C34 171.5(2) 3_745 1_454 ?
O3 Eu1 O7 83.7(2) 3_745 3_645 ?
O3 Eu1 O7 146.9(2) 3_745 1_454 ?
O8 Eu1 Eu1 80.67(14) 1_454 3_544 ?
O8 Eu1 C34 25.7(2) 1_454 1_454 ?
C34 Eu1 Eu1 59.68(18) 1_454 3_544 ?
O7 Eu1 Eu1 36.16(13) 1_454 3_544 ?
O7 Eu1 Eu1 35.74(13) 3_645 3_544 ?
O7 Eu1 O9 79.4(2) 1_454 . ?
O7 Eu1 O8 51.57(19) 1_454 1_454 ?
O7 Eu1 O8 110.7(2) 3_645 1_454 ?
O7 Eu1 C34 94.2(2) 3_645 1_454 ?
O7 Eu1 C34 26.4(2) 1_454 1_454 ?
O7 Eu1 O7 71.9(2) 1_454 3_645 ?
C1 O1 Eu1 144.1(6) . . ?
C1 O2 Eu1 147.8(6) . 3_644 ?
C18 O5 Eu1 163.7(7) . . ?
Eu1 O9 H9A 110.4 . . ?
Eu1 O9 H9B 110.2 . . ?
H9A O9 H9B 108.5 . . ?
C17 O3 Eu1 146.6(5) . 3_745 ?
C25 N4 C28 124.0(8) . . ?
C25 N4 C27 109.1(7) . . ?
C27 N4 C28 126.7(7) . . ?
C8 N2 C11 125.8(8) . . ?
C8 N2 C10 109.4(7) . . ?
C10 N2 C11 124.6(8) . . ?
C8 N1 C5 126.8(8) . . ?
C8 N1 C9 108.8(8) . . ?
C9 N1 C5 124.3(7) . . ?
C25 N3 C22 125.6(8) . . ?
C25 N3 C26 109.1(7) . . ?
C26 N3 C22 125.3(8) . . ?
C23 C22 N3 121.1(8) . . ?
C23 C22 C21 121.4(8) . . ?
C21 C22 N3 117.5(8) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 119.0(9) . . ?
O6 C18 O5 123.9(8) . . ?
O6 C18 C19 118.4(8) . . ?
O5 C18 C19 117.6(8) . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.4(9) . . ?
C24 C23 H23 120.3 . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.3(9) . . ?
C21 C20 H20 119.3 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C2 121.0(9) . . ?
C2 C7 H7 119.5 . . ?
C20 C19 C18 120.9(8) . . ?
C20 C19 C24 118.1(8) . . ?
C24 C19 C18 121.0(8) . . ?
O1 C1 O2 125.4(8) . . ?
O1 C1 C2 117.2(8) . . ?
O2 C1 C2 117.3(8) . . ?
C23 C24 C19 121.5(9) . . ?
C23 C24 H24 119.3 . . ?
C19 C24 H24 119.3 . . ?
C12 C11 N2 119.3(8) . . ?
C16 C11 N2 118.7(8) . . ?
C16 C11 C12 122.0(8) . . ?
C7 C2 C1 120.7(8) . . ?
C3 C2 C7 118.3(8) . . ?
C3 C2 C1 120.9(8) . . ?
C22 C21 C20 118.2(9) . . ?
C22 C21 H21 120.9 . . ?
C20 C21 H21 120.9 . . ?
C15 C14 C17 119.8(8) . . ?
C13 C14 C15 118.5(8) . . ?
C13 C14 C17 121.7(8) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(8) . . ?
C4 C3 H3 119.3 . . ?
N4 C25 H25 126.5 . . ?
N3 C25 N4 107.0(8) . . ?
N3 C25 H25 126.5 . . ?
C11 C12 H12 120.9 . . ?
C13 C12 C11 118.3(9) . . ?
C13 C12 H12 120.9 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(9) . . ?
C16 C15 H15 119.5 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.5(8) . . ?
C30 C29 H29 120.2 . . ?
O4 C17 O3 124.6(8) . . ?
O4 C17 C14 119.0(8) . . ?
O3 C17 C14 116.4(8) . . ?
N3 C26 H26 126.3 . . ?
C27 C26 N3 107.5(9) . . ?
C27 C26 H26 126.3 . . ?
C6 C5 N1 118.3(8) . . ?
C4 C5 N1 120.4(8) . . ?
C4 C5 C6 121.1(8) . . ?
N2 C8 N1 108.4(9) . . ?
N2 C8 H8 125.8 . . ?
N1 C8 H8 125.8 . . ?
N2 C10 H10 126.9 . . ?
C9 C10 N2 106.1(9) . . ?
C9 C10 H10 126.9 . . ?
C28 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C32 C33 C28 118.6(8) . . ?
C29 C28 N4 118.5(8) . . ?
C29 C28 C33 121.1(8) . . ?
C33 C28 N4 120.3(7) . . ?
C14 C13 C12 121.6(9) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
N1 C9 H9 126.4 . . ?
C10 C9 N1 107.3(8) . . ?
C10 C9 H9 126.4 . . ?
N4 C27 H27 126.3 . . ?
C26 C27 N4 107.3(8) . . ?
C26 C27 H27 126.4 . . ?
C11 C16 C15 118.7(8) . . ?
C11 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.1(9) . . ?
C5 C4 H4 120.5 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.6(8) . . ?
C31 C30 H30 119.7 . . ?
C33 C32 H32 119.5 . . ?
C33 C32 C31 121.0(8) . . ?
C31 C32 H32 119.5 . . ?
C30 C31 C32 118.9(8) . . ?
C30 C31 C34 120.3(8) . . ?
C32 C31 C34 120.7(8) . . ?
C34 O8 Eu1 91.7(5) . 1_656 ?
C31 C34 Eu1 162.3(6) . 1_656 ?
O8 C34 Eu1 62.6(5) . 1_656 ?
O8 C34 C31 120.7(8) . . ?
O8 C34 O7 120.3(8) . . ?
O7 C34 Eu1 59.7(4) . 1_656 ?
O7 C34 C31 118.9(7) . . ?
Eu1 O7 Eu1 108.1(2) 1_656 3_645 ?
C34 O7 Eu1 140.1(5) . 3_645 ?
C34 O7 Eu1 93.9(5) . 1_656 ?
H10A O10 H10B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O1 C1 O2 -26.2(17) . . . . ?
Eu1 O1 C1 C2 155.3(8) . . . . ?
Eu1 O2 C1 O1 -88.9(13) 3_644 . . . ?
Eu1 O2 C1 C2 89.6(13) 3_644 . . . ?
Eu1 O5 C18 O6 83(2) . . . . ?
Eu1 O5 C18 C19 -99(2) . . . . ?
Eu1 O3 C17 O4 -5.3(17) 3_745 . . . ?
Eu1 O3 C17 C14 174.1(7) 3_745 . . . ?
Eu1 O8 C34 C31 -160.1(8) 1_656 . . . ?
Eu1 O8 C34 O7 16.3(9) 1_656 . . . ?
Eu1 C34 O7 Eu1 124.5(8) 1_656 . . 3_645 ?
O1 C1 C2 C7 26.6(13) . . . . ?
O1 C1 C2 C3 -150.0(9) . . . . ?
O2 C1 C2 C7 -152.1(9) . . . . ?
O2 C1 C2 C3 31.3(13) . . . . ?
O6 C18 C19 C20 -5.6(13) . . . . ?
O6 C18 C19 C24 175.7(9) . . . . ?
O5 C18 C19 C20 176.5(9) . . . . ?
O5 C18 C19 C24 -2.3(13) . . . . ?
N2 C11 C12 C13 177.8(9) . . . . ?
N2 C11 C16 C15 -178.3(9) . . . . ?
N2 C10 C9 N1 0.6(11) . . . . ?
N1 C5 C4 C3 -176.6(9) . . . . ?
N3 C22 C23 C24 -175.1(9) . . . . ?
N3 C22 C21 C20 174.5(9) . . . . ?
N3 C26 C27 N4 0.3(13) . . . . ?
C22 N3 C25 N4 -179.9(8) . . . . ?
C22 N3 C26 C27 180.0(9) . . . . ?
C22 C23 C24 C19 0.4(15) . . . . ?
C6 C7 C2 C1 -178.4(9) . . . . ?
C6 C7 C2 C3 -1.7(15) . . . . ?
C6 C5 C4 C3 -0.7(15) . . . . ?
C18 C19 C24 C23 177.0(9) . . . . ?
C23 C22 C21 C20 -2.4(15) . . . . ?
C20 C19 C24 C23 -1.8(15) . . . . ?
C7 C6 C5 N1 174.6(9) . . . . ?
C7 C6 C5 C4 -1.4(15) . . . . ?
C7 C2 C3 C4 -0.4(15) . . . . ?
C19 C20 C21 C22 1.0(15) . . . . ?
C1 C2 C3 C4 176.3(9) . . . . ?
C11 N2 C8 N1 173.6(8) . . . . ?
C11 N2 C10 C9 -174.6(8) . . . . ?
C11 C12 C13 C14 0.5(15) . . . . ?
C2 C3 C4 C5 1.6(15) . . . . ?
C21 C22 C23 C24 1.7(15) . . . . ?
C21 C20 C19 C18 -177.7(9) . . . . ?
C21 C20 C19 C24 1.1(15) . . . . ?
C14 C15 C16 C11 0.4(16) . . . . ?
C25 N4 C28 C29 171.8(9) . . . . ?
C25 N4 C28 C33 -10.1(14) . . . . ?
C25 N4 C27 C26 0.0(13) . . . . ?
C25 N3 C22 C23 -38.4(14) . . . . ?
C25 N3 C22 C21 144.6(10) . . . . ?
C25 N3 C26 C27 -0.6(13) . . . . ?
C12 C11 C16 C15 0.9(15) . . . . ?
C15 C14 C17 O4 -175.4(9) . . . . ?
C15 C14 C17 O3 5.3(13) . . . . ?
C15 C14 C13 C12 0.7(15) . . . . ?
C29 C30 C31 C32 3.4(14) . . . . ?
C29 C30 C31 C34 -175.4(9) . . . . ?
C17 C14 C15 C16 -179.8(9) . . . . ?
C17 C14 C13 C12 179.3(9) . . . . ?
C26 N3 C22 C23 141.0(10) . . . . ?
C26 N3 C22 C21 -36.0(14) . . . . ?
C26 N3 C25 N4 0.6(11) . . . . ?
C5 N1 C8 N2 -176.1(8) . . . . ?
C5 N1 C9 C10 176.5(8) . . . . ?
C5 C6 C7 C2 2.6(16) . . . . ?
C8 N2 C11 C12 145.7(10) . . . . ?
C8 N2 C11 C16 -35.1(14) . . . . ?
C8 N2 C10 C9 0.5(11) . . . . ?
C8 N1 C5 C6 42.6(13) . . . . ?
C8 N1 C5 C4 -141.4(10) . . . . ?
C8 N1 C9 C10 -1.5(11) . . . . ?
C10 N2 C11 C12 -40.0(13) . . . . ?
C10 N2 C11 C16 139.2(10) . . . . ?
C10 N2 C8 N1 -1.4(11) . . . . ?
C33 C32 C31 C30 -4.0(14) . . . . ?
C33 C32 C31 C34 174.8(9) . . . . ?
C28 N4 C25 N3 175.1(8) . . . . ?
C28 N4 C27 C26 -175.3(9) . . . . ?
C28 C29 C30 C31 1.0(15) . . . . ?
C28 C33 C32 C31 0.1(14) . . . . ?
C13 C14 C15 C16 -1.2(15) . . . . ?
C13 C14 C17 O4 6.0(13) . . . . ?
C13 C14 C17 O3 -173.3(9) . . . . ?
C9 N1 C5 C6 -135.0(10) . . . . ?
C9 N1 C5 C4 41.0(13) . . . . ?
C9 N1 C8 N2 1.8(11) . . . . ?
C27 N4 C25 N3 -0.4(11) . . . . ?
C27 N4 C28 C29 -13.5(14) . . . . ?
C27 N4 C28 C33 164.6(10) . . . . ?
C16 C11 C12 C13 -1.4(15) . . . . ?
C30 C29 C28 N4 173.2(9) . . . . ?
C30 C29 C28 C33 -4.9(15) . . . . ?
C30 C31 C34 Eu1 -106(2) . . . 1_656 ?
C30 C31 C34 O8 -9.7(14) . . . . ?
C30 C31 C34 O7 173.9(8) . . . . ?
C32 C33 C28 N4 -173.7(8) . . . . ?
C32 C33 C28 C29 4.4(14) . . . . ?
C32 C31 C34 Eu1 76(2) . . . 1_656 ?
C32 C31 C34 O8 171.5(9) . . . . ?
C32 C31 C34 O7 -4.9(13) . . . . ?
C31 C34 O7 Eu1 159.6(7) . . . 1_656 ?
C31 C34 O7 Eu1 -75.9(11) . . . 3_645 ?
O8 C34 O7 Eu1 -16.7(9) . . . 1_656 ?
O8 C34 O7 Eu1 107.8(9) . . . 3_645 ?

_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 'Hydrothermal synthesis method'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_p21nnnn
_audit_block_doi                 10.5517/cc13t0jg
_database_code_depnum_ccdc_archive 'CCDC 1036935'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2015-12-30 downloaded from the CCDC.
;
_audit_creation_date             2015-11-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H24 Eu N4 O9, Cl, H2 O'
_chemical_formula_sum            'C34 H26 Cl Eu N4 O10'
_chemical_formula_weight         838.00
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.8828(8)
_cell_length_b                   20.4075(16)
_cell_length_c                   18.1897(15)
_cell_angle_alpha                90
_cell_angle_beta                 111.389(5)
_cell_angle_gamma                90
_cell_volume                     3070.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1031
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      17.375
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.200
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0740 before and 0.0572 after correction.
The Ratio of minimum to maximum transmission is 0.7500.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1469
_diffrn_reflns_av_unetI/netI     0.1722
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15180
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.814
_diffrn_reflns_theta_min         1.562
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2944
_reflns_number_total             5268
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         2.477
_refine_diff_density_min         -1.780
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         5268
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1571
_refine_ls_R_factor_gt           0.0762
_refine_ls_restrained_S_all      1.013
_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)+(0.0705P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1777
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Free rotating group:
 O10(H10A,H10B)
3.b Rotating group:
 O9(H9A,H9B)
3.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C25(H25), C21(H21), C26(H26), C23(H23), C27(H27), C30(H30),
 C29(H29), C32(H32), C33(H33), C20(H20), C12(H12), C15(H15), C13(H13), C8(H8),
 C7(H7), C16(H16), C6(H6), C4(H4), C10(H10), C3(H3), C9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu -0.24210(7) -0.51248(3) -0.54918(4) 0.0280(2) Uani 1 1 d . . . . .
O9 O -0.1118(10) -0.6217(4) -0.5065(5) 0.040(2) Uani 1 1 d . . . . .
H9A H -0.0106 -0.6172 -0.4738 0.061 Uiso 1 1 d GR . . . .
H9B H -0.1115 -0.6446 -0.5475 0.061 Uiso 1 1 d GR . . . .
O5 O -0.2226(11) -0.4236(4) -0.6195(5) 0.046(3) Uani 1 1 d . . . . .
O6 O -0.1620(12) -0.3184(5) -0.6165(6) 0.054(3) Uani 1 1 d . . . . .
C19 C -0.3488(14) -0.3623(6) -0.7339(7) 0.029(3) Uani 1 1 d . . . . .
C18 C -0.2371(16) -0.3676(7) -0.6492(8) 0.034(3) Uani 1 1 d . . . . .
C24 C -0.4357(18) -0.4153(6) -0.7763(9) 0.052(4) Uani 1 1 d . . . . .
H24 H -0.4174 -0.4566 -0.7530 0.063 Uiso 1 1 calc R . . . .
N3 N -0.7060(13) -0.3396(5) -0.9632(6) 0.034(3) Uani 1 1 d . . . . .
N4 N -0.8683(13) -0.3548(5) -1.0835(6) 0.034(3) Uani 1 1 d . . . . .
C25 C -0.7473(15) -0.3806(6) -1.0232(8) 0.036(3) Uani 1 1 d . . . . .
H25 H -0.6996 -0.4211 -1.0235 0.043 Uiso 1 1 calc R . . . .
C22 C -0.5795(16) -0.3475(6) -0.8850(8) 0.035(3) Uani 1 1 d . . . . .
C21 C -0.4974(16) -0.2944(6) -0.8468(8) 0.037(4) Uani 1 1 d . . . . .
H21 H -0.5155 -0.2536 -0.8713 0.044 Uiso 1 1 calc R . . . .
C26 C -0.8101(18) -0.2868(7) -0.9831(9) 0.055(4) Uani 1 1 d . . . . .
H26 H -0.8126 -0.2521 -0.9504 0.066 Uiso 1 1 calc R . . . .
C23 C -0.5513(16) -0.4087(7) -0.8539(8) 0.044(4) Uani 1 1 d . . . . .
H23 H -0.6056 -0.4449 -0.8824 0.053 Uiso 1 1 calc R . . . .
C27 C -0.9090(18) -0.2956(7) -1.0601(9) 0.050(4) Uani 1 1 d . . . . .
H27 H -0.9885 -0.2670 -1.0908 0.060 Uiso 1 1 calc R . . . .
C31 C -1.0471(14) -0.4232(6) -1.3171(7) 0.026(3) Uani 1 1 d . . . . .
C30 C -1.1266(15) -0.3745(6) -1.2926(7) 0.033(3) Uani 1 1 d . . . . .
H30 H -1.2199 -0.3559 -1.3285 0.040 Uiso 1 1 calc R . . . .
C28 C -0.9361(14) -0.3810(6) -1.1635(8) 0.029(3) Uani 1 1 d . . . . .
C29 C -1.0681(16) -0.3534(6) -1.2148(8) 0.040(4) Uani 1 1 d . . . . .
H29 H -1.1208 -0.3202 -1.1986 0.049 Uiso 1 1 calc R . . . .
C32 C -0.9145(15) -0.4535(7) -1.2619(8) 0.038(4) Uani 1 1 d . . . . .
H32 H -0.8636 -0.4878 -1.2771 0.046 Uiso 1 1 calc R . . . .
C33 C -0.8560(15) -0.4325(6) -1.1822(8) 0.037(3) Uani 1 1 d . . . . .
H33 H -0.7676 -0.4525 -1.1443 0.045 Uiso 1 1 calc R . . . .
O7 O -1.0173(10) -0.4829(4) -1.4250(5) 0.035(2) Uani 1 1 d . . . . .
C20 C -0.3870(16) -0.3013(6) -0.7714(8) 0.041(4) Uani 1 1 d . . . . .
H20 H -0.3356 -0.2640 -0.7443 0.050 Uiso 1 1 calc R . . . .
C34 C -1.1023(17) -0.4421(6) -1.4042(8) 0.036(3) Uani 1 1 d . . . . .
O1 O -0.5142(11) -0.4812(5) -0.6127(6) 0.049(3) Uani 1 1 d . . . . .
O2 O -0.6488(10) -0.4445(4) -0.5388(5) 0.034(2) Uani 1 1 d . . . . .
O4 O -1.7889(11) -0.3216(4) -1.3481(5) 0.043(2) Uani 1 1 d . . . . .
O3 O -1.6626(10) -0.4168(4) -1.3433(5) 0.041(2) Uani 1 1 d . . . . .
N2 N -1.2624(12) -0.3197(5) -0.9967(6) 0.036(3) Uani 1 1 d . . . . .
N1 N -1.0871(13) -0.3359(5) -0.8796(7) 0.038(3) Uani 1 1 d . . . . .
C5 C -0.9789(16) -0.3674(6) -0.8099(8) 0.035(3) Uani 1 1 d . . . . .
C2 C -0.7537(15) -0.4216(6) -0.6764(8) 0.034(3) Uani 1 1 d . . . . .
C11 C -1.3712(16) -0.3308(6) -1.0774(7) 0.031(3) Uani 1 1 d . . . . .
C12 C -1.4963(16) -0.2872(6) -1.1104(8) 0.043(4) Uani 1 1 d . . . . .
H12 H -1.5133 -0.2522 -1.0817 0.052 Uiso 1 1 calc R . . . .
C15 C -1.4510(15) -0.3954(6) -1.1929(8) 0.035(3) Uani 1 1 d . . . . .
H15 H -1.4368 -0.4319 -1.2203 0.042 Uiso 1 1 calc R . . . .
C13 C -1.5961(16) -0.2979(6) -1.1885(8) 0.038(4) Uani 1 1 d . . . . .
H13 H -1.6781 -0.2681 -1.2136 0.045 Uiso 1 1 calc R . . . .
C8 C -1.1876(16) -0.3650(7) -0.9430(8) 0.042(4) Uani 1 1 d . . . . .
H8 H -1.2040 -0.4100 -0.9494 0.050 Uiso 1 1 calc R . . . .
C7 C -0.7833(16) -0.4484(6) -0.7493(8) 0.038(4) Uani 1 1 d . . . . .
H7 H -0.7260 -0.4852 -0.7542 0.046 Uiso 1 1 calc R . . . .
C16 C -1.3475(16) -0.3849(7) -1.1154(8) 0.043(4) Uani 1 1 d . . . . .
H16 H -1.2641 -0.4140 -1.0903 0.052 Uiso 1 1 calc R . . . .
C6 C -0.8964(17) -0.4214(7) -0.8150(8) 0.048(4) Uani 1 1 d . . . . .
H6 H -0.9167 -0.4406 -0.8640 0.058 Uiso 1 1 calc R . . . .
C14 C -1.5751(16) -0.3518(6) -1.2293(8) 0.034(3) Uani 1 1 d . . . . .
C1 C -0.6293(17) -0.4515(6) -0.6046(9) 0.038(4) Uani 1 1 d . . . . .
C4 C -0.9502(16) -0.3399(7) -0.7374(8) 0.040(4) Uani 1 1 d . . . . .
H4 H -1.0053 -0.3019 -0.7340 0.048 Uiso 1 1 calc R . . . .
C17 C -1.6844(17) -0.3630(7) -1.3133(8) 0.037(3) Uani 1 1 d . . . . .
C10 C -1.2017(17) -0.2587(7) -0.9673(8) 0.044(4) Uani 1 1 d . . . . .
H10 H -1.2283 -0.2187 -0.9934 0.052 Uiso 1 1 calc R . . . .
C3 C -0.8413(15) -0.3672(6) -0.6690(8) 0.038(3) Uani 1 1 d . U . . .
H3 H -0.8272 -0.3497 -0.6197 0.045 Uiso 1 1 calc R . . . .
C9 C -1.0948(17) -0.2691(7) -0.8923(9) 0.045(4) Uani 1 1 d . . . . .
H9 H -1.0378 -0.2372 -0.8565 0.055 Uiso 1 1 calc R . . . .
Cl1 Cl -1.0000 -0.5000 -1.0000 0.0668(17) Uani 1 2 d S T P . .
Cl2 Cl -0.5000 -0.5000 -1.0000 0.083(2) Uani 1 2 d S T P . .
O8 O -1.2333(11) -0.4206(4) -1.4509(6) 0.043(2) Uani 1 1 d . . . . .
O10 O -0.4928(14) -0.1719(6) -0.9658(9) 0.087(4) Uani 1 1 d . . . . .
H10A H -0.5560 -0.2038 -0.9858 0.130 Uiso 1 1 d G . . . .
H10B H -0.5456 -0.1362 -0.9769 0.130 Uiso 1 1 d G . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 Eu1 4.0431(13) 3_544 ?
Eu1 O9 2.500(8) . ?
Eu1 O5 2.262(9) . ?
Eu1 O7 2.483(8) 1_656 ?
Eu1 O7 2.516(8) 3_443 ?
Eu1 C34 2.859(14) 1_656 ?
Eu1 O1 2.355(9) . ?
Eu1 O2 2.324(9) 3_444 ?
Eu1 O3 2.328(9) 3_343 ?
Eu1 O8 2.572(9) 1_656 ?
O9 H9A 0.8830 . ?
O9 H9B 0.8825 . ?
O5 C18 1.251(14) . ?
O6 C18 1.232(15) . ?
C19 C18 1.502(17) . ?
C19 C24 1.388(18) . ?
C19 C20 1.402(17) . ?
C24 H24 0.9300 . ?
C24 C23 1.418(18) . ?
N3 C25 1.317(15) . ?
N3 C22 1.464(16) . ?
N3 C26 1.380(16) . ?
N4 C25 1.332(15) . ?
N4 C27 1.372(15) . ?
N4 C28 1.458(15) . ?
C25 H25 0.9300 . ?
C22 C21 1.349(16) . ?
C22 C23 1.355(17) . ?
C21 H21 0.9300 . ?
C21 C20 1.371(17) . ?
C26 H26 0.9300 . ?
C26 C27 1.368(19) . ?
C23 H23 0.9300 . ?
C27 H27 0.9300 . ?
C31 C30 1.383(16) . ?
C31 C32 1.384(16) . ?
C31 C34 1.528(17) . ?
C30 H30 0.9300 . ?
C30 C29 1.387(17) . ?
C28 C29 1.329(16) . ?
C28 C33 1.379(16) . ?
C29 H29 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.415(17) . ?
C33 H33 0.9300 . ?
O7 Eu1 2.516(8) 3_443 ?
O7 Eu1 2.483(8) 1_454 ?
O7 C34 1.270(14) . ?
C20 H20 0.9300 . ?
C34 Eu1 2.859(14) 1_454 ?
C34 O8 1.243(15) . ?
O1 C1 1.243(15) . ?
O2 Eu1 2.324(9) 3_444 ?
O2 C1 1.279(16) . ?
O4 C17 1.244(15) . ?
O3 Eu1 2.328(9) 3_343 ?
O3 C17 1.272(15) . ?
N2 C11 1.451(15) . ?
N2 C8 1.333(16) . ?
N2 C10 1.384(16) . ?
N1 C5 1.434(15) . ?
N1 C8 1.315(16) . ?
N1 C9 1.380(15) . ?
C5 C6 1.345(17) . ?
C5 C4 1.370(17) . ?
C2 C7 1.369(17) . ?
C2 C1 1.499(17) . ?
C2 C3 1.390(17) . ?
C11 C12 1.378(16) . ?
C11 C16 1.359(17) . ?
C12 H12 0.9300 . ?
C12 C13 1.389(17) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(17) . ?
C15 C14 1.384(16) . ?
C13 H13 0.9300 . ?
C13 C14 1.377(16) . ?
C8 H8 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.365(17) . ?
C16 H16 0.9300 . ?
C6 H6 0.9300 . ?
C14 C17 1.499(17) . ?
C4 H4 0.9300 . ?
C4 C3 1.384(17) . ?
C10 H10 0.9300 . ?
C10 C9 1.365(18) . ?
C3 H3 0.9300 . ?
C9 H9 0.9300 . ?
O8 Eu1 2.572(9) 1_454 ?
O10 H10A 0.8500 . ?
O10 H10B 0.8501 . ?

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
O9 Eu1 Eu1 71.2(2) . 3_544 ?
O9 Eu1 O7 70.9(3) . 3_443 ?
O9 Eu1 C34 99.5(3) . 1_656 ?
O9 Eu1 O8 122.7(3) . 1_656 ?
O5 Eu1 Eu1 82.0(2) . 3_544 ?
O5 Eu1 O9 140.2(3) . . ?
O5 Eu1 O7 70.2(3) . 3_443 ?
O5 Eu1 O7 96.7(3) . 1_656 ?
O5 Eu1 C34 91.2(3) . 1_656 ?
O5 Eu1 O1 77.4(3) . . ?
O5 Eu1 O2 146.0(3) . 3_444 ?
O5 Eu1 O3 95.8(3) . 3_343 ?
O5 Eu1 O8 79.6(3) . 1_656 ?
O7 Eu1 Eu1 36.29(19) 1_656 3_544 ?
O7 Eu1 Eu1 35.75(19) 3_443 3_544 ?
O7 Eu1 O9 78.9(3) 1_656 . ?
O7 Eu1 O7 72.0(3) 1_656 3_443 ?
O7 Eu1 C34 26.3(3) 1_656 1_656 ?
O7 Eu1 C34 94.1(4) 3_443 1_656 ?
O7 Eu1 O8 51.7(3) 1_656 1_656 ?
O7 Eu1 O8 111.1(3) 3_443 1_656 ?
C34 Eu1 Eu1 59.6(3) 1_656 3_544 ?
O1 Eu1 Eu1 156.7(2) . 3_544 ?
O1 Eu1 O9 132.0(3) . . ?
O1 Eu1 O7 136.2(3) . 1_656 ?
O1 Eu1 O7 139.9(3) . 3_443 ?
O1 Eu1 C34 109.8(4) . 1_656 ?
O1 Eu1 O8 84.8(3) . 1_656 ?
O2 Eu1 Eu1 112.7(2) 3_444 3_544 ?
O2 Eu1 O9 73.2(3) 3_444 . ?
O2 Eu1 O7 82.2(3) 3_444 1_656 ?
O2 Eu1 O7 139.0(3) 3_444 3_443 ?
O2 Eu1 C34 72.8(3) 3_444 1_656 ?
O2 Eu1 O1 80.2(3) 3_444 . ?
O2 Eu1 O3 103.2(3) 3_444 3_343 ?
O2 Eu1 O8 73.2(3) 3_444 1_656 ?
O3 Eu1 Eu1 116.9(2) 3_343 3_544 ?
O3 Eu1 O9 72.1(3) 3_343 . ?
O3 Eu1 O7 147.2(3) 3_343 1_656 ?
O3 Eu1 O7 84.1(3) 3_343 3_443 ?
O3 Eu1 C34 171.6(3) 3_343 1_656 ?
O3 Eu1 O1 76.2(3) 3_343 . ?
O3 Eu1 O8 161.0(3) 3_343 1_656 ?
O8 Eu1 Eu1 81.0(2) 1_656 3_544 ?
O8 Eu1 C34 25.8(3) 1_656 1_656 ?
Eu1 O9 H9A 111.1 . . ?
Eu1 O9 H9B 110.8 . . ?
H9A O9 H9B 107.8 . . ?
C18 O5 Eu1 163.7(9) . . ?
C24 C19 C18 122.6(12) . . ?
C24 C19 C20 115.8(12) . . ?
C20 C19 C18 121.0(11) . . ?
O5 C18 C19 115.7(12) . . ?
O6 C18 O5 125.8(13) . . ?
O6 C18 C19 118.4(12) . . ?
C19 C24 H24 118.9 . . ?
C19 C24 C23 122.2(12) . . ?
C23 C24 H24 118.9 . . ?
C25 N3 C22 128.2(11) . . ?
C25 N3 C26 108.7(12) . . ?
C26 N3 C22 122.9(11) . . ?
C25 N4 C27 108.6(11) . . ?
C25 N4 C28 126.3(11) . . ?
C27 N4 C28 124.9(11) . . ?
N3 C25 N4 109.2(11) . . ?
N3 C25 H25 125.4 . . ?
N4 C25 H25 125.4 . . ?
C21 C22 N3 119.4(11) . . ?
C21 C22 C23 122.8(13) . . ?
C23 C22 N3 117.8(11) . . ?
C22 C21 H21 120.4 . . ?
C22 C21 C20 119.3(12) . . ?
C20 C21 H21 120.4 . . ?
N3 C26 H26 126.7 . . ?
C27 C26 N3 106.5(13) . . ?
C27 C26 H26 126.7 . . ?
C24 C23 H23 121.3 . . ?
C22 C23 C24 117.4(12) . . ?
C22 C23 H23 121.3 . . ?
N4 C27 H27 126.6 . . ?
C26 C27 N4 106.8(12) . . ?
C26 C27 H27 126.6 . . ?
C30 C31 C32 119.1(12) . . ?
C30 C31 C34 120.5(11) . . ?
C32 C31 C34 120.4(12) . . ?
C31 C30 H30 119.8 . . ?
C31 C30 C29 120.5(12) . . ?
C29 C30 H30 119.8 . . ?
C29 C28 N4 118.9(11) . . ?
C29 C28 C33 123.5(13) . . ?
C33 C28 N4 117.6(11) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 C30 119.4(12) . . ?
C28 C29 H29 120.3 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.3(13) . . ?
C33 C32 H32 119.8 . . ?
C28 C33 C32 117.0(12) . . ?
C28 C33 H33 121.5 . . ?
C32 C33 H33 121.5 . . ?
Eu1 O7 Eu1 108.0(3) 1_454 3_443 ?
C34 O7 Eu1 93.6(8) . 1_454 ?
C34 O7 Eu1 139.8(8) . 3_443 ?
C19 C20 H20 118.8 . . ?
C21 C20 C19 122.3(12) . . ?
C21 C20 H20 118.8 . . ?
C31 C34 Eu1 161.9(8) . 1_454 ?
O7 C34 Eu1 60.1(7) . 1_454 ?
O7 C34 C31 118.2(12) . . ?
O8 C34 Eu1 64.1(7) . 1_454 ?
O8 C34 C31 119.0(12) . . ?
O8 C34 O7 122.5(13) . . ?
C1 O1 Eu1 144.7(9) . . ?
C1 O2 Eu1 146.6(8) . 3_444 ?
C17 O3 Eu1 146.2(8) . 3_343 ?
C8 N2 C11 127.1(11) . . ?
C8 N2 C10 108.7(11) . . ?
C10 N2 C11 123.6(11) . . ?
C8 N1 C5 126.5(12) . . ?
C8 N1 C9 108.8(12) . . ?
C9 N1 C5 124.6(11) . . ?
C6 C5 N1 120.8(13) . . ?
C6 C5 C4 119.2(13) . . ?
C4 C5 N1 119.8(12) . . ?
C7 C2 C1 120.1(12) . . ?
C7 C2 C3 119.7(12) . . ?
C3 C2 C1 120.1(13) . . ?
C12 C11 N2 118.3(11) . . ?
C16 C11 N2 118.2(11) . . ?
C16 C11 C12 123.5(12) . . ?
C11 C12 H12 121.4 . . ?
C11 C12 C13 117.2(12) . . ?
C13 C12 H12 121.4 . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.1(12) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.9(12) . . ?
C14 C13 H13 119.5 . . ?
N2 C8 H8 125.5 . . ?
N1 C8 N2 109.1(12) . . ?
N1 C8 H8 125.5 . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.5(12) . . ?
C6 C7 H7 119.8 . . ?
C11 C16 C15 118.3(12) . . ?
C11 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
C5 C6 C7 121.1(14) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C15 C14 C17 119.8(12) . . ?
C13 C14 C15 119.8(12) . . ?
C13 C14 C17 120.4(12) . . ?
O1 C1 O2 124.3(13) . . ?
O1 C1 C2 118.2(14) . . ?
O2 C1 C2 117.5(13) . . ?
C5 C4 H4 119.2 . . ?
C5 C4 C3 121.6(13) . . ?
C3 C4 H4 119.2 . . ?
O4 C17 O3 124.7(13) . . ?
O4 C17 C14 120.1(13) . . ?
O3 C17 C14 115.2(12) . . ?
N2 C10 H10 127.0 . . ?
C9 C10 N2 106.1(12) . . ?
C9 C10 H10 127.0 . . ?
C2 C3 H3 121.1 . . ?
C4 C3 C2 117.9(13) . . ?
C4 C3 H3 121.1 . . ?
N1 C9 H9 126.4 . . ?
C10 C9 N1 107.2(12) . . ?
C10 C9 H9 126.4 . . ?
C34 O8 Eu1 90.1(8) . 1_454 ?
H10A O10 H10B 109.5 . . ?

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 O5 C18 O6 80(4) . . . . ?
Eu1 O5 C18 C19 -104(3) . . . . ?
Eu1 O7 C34 Eu1 123.5(12) 3_443 . . 1_454 ?
Eu1 O7 C34 C31 159.4(9) 1_454 . . . ?
Eu1 O7 C34 C31 -77.1(16) 3_443 . . . ?
Eu1 O7 C34 O8 108.1(14) 3_443 . . . ?
Eu1 O7 C34 O8 -15.5(13) 1_454 . . . ?
Eu1 O1 C1 O2 -28(2) . . . . ?
Eu1 O1 C1 C2 152.1(11) . . . . ?
Eu1 O2 C1 O1 -89.3(19) 3_444 . . . ?
Eu1 O2 C1 C2 91.0(16) 3_444 . . . ?
Eu1 O3 C17 O4 -7(3) 3_343 . . . ?
Eu1 O3 C17 C14 172.0(10) 3_343 . . . ?
C19 C24 C23 C22 -3(2) . . . . ?
C18 C19 C24 C23 174.4(13) . . . . ?
C18 C19 C20 C21 -175.2(13) . . . . ?
C24 C19 C18 O5 2.3(19) . . . . ?
C24 C19 C18 O6 178.5(14) . . . . ?
C24 C19 C20 C21 -3(2) . . . . ?
N3 C22 C21 C20 175.5(13) . . . . ?
N3 C22 C23 C24 -176.2(13) . . . . ?
N3 C26 C27 N4 3.2(18) . . . . ?
N4 C28 C29 C30 175.1(12) . . . . ?
N4 C28 C33 C32 -174.4(11) . . . . ?
C25 N3 C22 C21 146.2(14) . . . . ?
C25 N3 C22 C23 -34(2) . . . . ?
C25 N3 C26 C27 -4.3(18) . . . . ?
C25 N4 C27 C26 -1.0(17) . . . . ?
C25 N4 C28 C29 172.8(13) . . . . ?
C25 N4 C28 C33 -9(2) . . . . ?
C22 N3 C25 N4 180.0(12) . . . . ?
C22 N3 C26 C27 179.3(13) . . . . ?
C22 C21 C20 C19 4(2) . . . . ?
C21 C22 C23 C24 3(2) . . . . ?
C26 N3 C25 N4 3.8(16) . . . . ?
C26 N3 C22 C21 -38(2) . . . . ?
C26 N3 C22 C23 141.3(14) . . . . ?
C23 C22 C21 C20 -4(2) . . . . ?
C27 N4 C25 N3 -1.7(16) . . . . ?
C27 N4 C28 C29 -14(2) . . . . ?
C27 N4 C28 C33 164.3(13) . . . . ?
C31 C30 C29 C28 -1(2) . . . . ?
C31 C32 C33 C28 -0.5(19) . . . . ?
C31 C34 O8 Eu1 -159.9(10) . . . 1_454 ?
C30 C31 C32 C33 -3.4(19) . . . . ?
C30 C31 C34 Eu1 -106(3) . . . 1_454 ?
C30 C31 C34 O7 174.0(11) . . . . ?
C30 C31 C34 O8 -11.0(18) . . . . ?
C28 N4 C25 N3 172.4(11) . . . . ?
C28 N4 C27 C26 -175.2(13) . . . . ?
C29 C28 C33 C32 4(2) . . . . ?
C32 C31 C30 C29 4.2(19) . . . . ?
C32 C31 C34 Eu1 75(3) . . . 1_454 ?
C32 C31 C34 O7 -4.5(17) . . . . ?
C32 C31 C34 O8 170.6(12) . . . . ?
C33 C28 C29 C30 -3(2) . . . . ?
O7 C34 O8 Eu1 14.9(12) . . . 1_454 ?
C20 C19 C18 O5 173.8(12) . . . . ?
C20 C19 C18 O6 -9.9(19) . . . . ?
C20 C19 C24 C23 2(2) . . . . ?
C34 C31 C30 C29 -174.3(12) . . . . ?
C34 C31 C32 C33 175.1(12) . . . . ?
N2 C11 C12 C13 178.2(12) . . . . ?
N2 C11 C16 C15 -179.6(12) . . . . ?
N2 C10 C9 N1 3.0(16) . . . . ?
N1 C5 C6 C7 174.4(13) . . . . ?
N1 C5 C4 C3 -177.1(13) . . . . ?
C5 N1 C8 N2 -177.1(12) . . . . ?
C5 N1 C9 C10 175.1(13) . . . . ?
C5 C4 C3 C2 4(2) . . . . ?
C2 C7 C6 C5 1(2) . . . . ?
C11 N2 C8 N1 173.8(12) . . . . ?
C11 N2 C10 C9 -175.0(12) . . . . ?
C11 C12 C13 C14 3(2) . . . . ?
C12 C11 C16 C15 3(2) . . . . ?
C12 C13 C14 C15 -1(2) . . . . ?
C12 C13 C14 C17 179.4(13) . . . . ?
C15 C14 C17 O4 -174.9(13) . . . . ?
C15 C14 C17 O3 6.1(19) . . . . ?
C13 C14 C17 O4 4(2) . . . . ?
C13 C14 C17 O3 -174.7(13) . . . . ?
C8 N2 C11 C12 146.8(14) . . . . ?
C8 N2 C11 C16 -31(2) . . . . ?
C8 N2 C10 C9 -3.4(16) . . . . ?
C8 N1 C5 C6 41(2) . . . . ?
C8 N1 C5 C4 -143.8(14) . . . . ?
C8 N1 C9 C10 -1.6(16) . . . . ?
C7 C2 C1 O1 28.4(19) . . . . ?
C7 C2 C1 O2 -151.9(12) . . . . ?
C7 C2 C3 C4 -4(2) . . . . ?
C16 C11 C12 C13 -4(2) . . . . ?
C16 C15 C14 C13 0(2) . . . . ?
C16 C15 C14 C17 179.0(13) . . . . ?
C6 C5 C4 C3 -2(2) . . . . ?
C14 C15 C16 C11 0(2) . . . . ?
C1 C2 C7 C6 180.0(13) . . . . ?
C1 C2 C3 C4 177.6(12) . . . . ?
C4 C5 C6 C7 -1(2) . . . . ?
C10 N2 C11 C12 -43.1(19) . . . . ?
C10 N2 C11 C16 139.1(14) . . . . ?
C10 N2 C8 N1 2.5(16) . . . . ?
C3 C2 C7 C6 1(2) . . . . ?
C3 C2 C1 O1 -152.7(13) . . . . ?
C3 C2 C1 O2 27.0(18) . . . . ?
C9 N1 C5 C6 -135.2(15) . . . . ?
C9 N1 C5 C4 40(2) . . . . ?
C9 N1 C8 N2 -0.6(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 'Hydrothermal synthesis method'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_p21nnnnnn
_audit_block_doi                 10.5517/cc13t0mk
_database_code_depnum_ccdc_archive 'CCDC 1036938'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2015-12-30 downloaded from the CCDC.
;
_audit_creation_date             2015-11-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H24 N4 O9 Tb, Cl, H2 O'
_chemical_formula_sum            'C34 H26 Cl N4 O10 Tb'
_chemical_formula_weight         844.96
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.860(5)
_cell_length_b                   20.463(11)
_cell_length_c                   18.141(8)
_cell_angle_alpha                90
_cell_angle_beta                 111.41(2)
_cell_angle_gamma                90
_cell_volume                     3062(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4027
_cell_measurement_temperature    296
_cell_measurement_theta_max      22.170
_cell_measurement_theta_min      2.412
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.467
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0882 before and 0.0569 after correction.
The Ratio of minimum to maximum transmission is 0.7822.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22038
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.149
_diffrn_reflns_theta_min         1.563
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4256
_reflns_number_total             5618
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         2.403
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         5618
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0429P)²+4.1719P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0949
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O10(H10A,H10B)
2.b Rotating group:
 O9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C30(H30), C24(H24), C27(H27), C26(H26), C20(H20), C21(H21), C29(H29),
 C33(H33), C23(H23), C32(H32), C25(H25), C7(H7), C6(H6), C3(H3), C15(H15),
 C8(H8), C13(H13), C10(H10), C9(H9), C12(H12), C16(H16), C4(H4)
;
_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 0.25825(3) -0.51250(2) -0.04911(2) 0.02374(10) Uani 1 1 d . . . . .
O6 O 0.3416(5) -0.3213(2) -0.1158(2) 0.0462(12) Uani 1 1 d . . . . .
O9 O 0.3851(5) -0.62020(18) -0.0068(2) 0.0354(10) Uani 1 1 d . . . . .
H9A H 0.4841 -0.6158 0.0269 0.053 Uiso 1 1 d GR . . . .
H9B H 0.3877 -0.6421 -0.0474 0.053 Uiso 1 1 d GR . . . .
O7 O -0.5185(4) -0.48315(18) -0.9263(2) 0.0299(9) Uani 1 1 d . . . . .
O1 O -0.0104(5) -0.4797(2) -0.1119(2) 0.0414(11) Uani 1 1 d . . . . .
O8 O -0.7357(5) -0.4210(2) -0.9535(2) 0.0422(11) Uani 1 1 d . . . . .
O5 O 0.2787(5) -0.4256(2) -0.1199(2) 0.0396(10) Uani 1 1 d . . . . .
N4 N -0.3643(6) -0.3541(2) -0.5841(3) 0.0339(12) Uani 1 1 d . . . . .
N3 N -0.2038(6) -0.3389(2) -0.4635(3) 0.0372(12) Uani 1 1 d . . . . .
C30 C -0.6281(7) -0.3745(3) -0.7945(3) 0.0356(15) Uani 1 1 d . . . . .
H30 H -0.7216 -0.3558 -0.8306 0.043 Uiso 1 1 calc R . . . .
C24 C 0.0654(7) -0.4162(3) -0.2775(4) 0.0405(16) Uani 1 1 d . . . . .
H24 H 0.0871 -0.4576 -0.2548 0.049 Uiso 1 1 calc R . . . .
C27 C -0.4042(8) -0.2952(3) -0.5605(4) 0.0465(18) Uani 1 1 d . . . . .
H27 H -0.4850 -0.2668 -0.5909 0.056 Uiso 1 1 calc R . . . .
C26 C -0.3043(8) -0.2861(3) -0.4850(4) 0.0464(18) Uani 1 1 d . . . . .
H26 H -0.3039 -0.2503 -0.4533 0.056 Uiso 1 1 calc R . . . .
C20 C 0.1171(7) -0.3016(3) -0.2704(4) 0.0413(16) Uani 1 1 d . . . . .
H20 H 0.1715 -0.2651 -0.2427 0.050 Uiso 1 1 calc R . . . .
C22 C -0.0786(7) -0.3481(3) -0.3857(3) 0.0321(14) Uani 1 1 d . . . . .
C19 C 0.1482(6) -0.3625(3) -0.2350(3) 0.0289(13) Uani 1 1 d . . . . .
C18 C 0.2634(7) -0.3692(3) -0.1506(4) 0.0333(14) Uani 1 1 d . . . . .
C21 C 0.0050(8) -0.2944(3) -0.3472(4) 0.0460(18) Uani 1 1 d . . . . .
H21 H -0.0127 -0.2538 -0.3718 0.055 Uiso 1 1 calc R . . . .
C31 C -0.5488(6) -0.4232(3) -0.8192(3) 0.0283(13) Uani 1 1 d . . . . .
C29 C -0.5700(7) -0.3533(3) -0.7169(3) 0.0375(15) Uani 1 1 d . . . . .
H29 H -0.6239 -0.3204 -0.7009 0.045 Uiso 1 1 calc R . . . .
C1 C -0.1269(6) -0.4517(3) -0.1021(3) 0.0287(13) Uani 1 1 d . . . . .
C28 C -0.4319(7) -0.3810(3) -0.6633(3) 0.0330(14) Uani 1 1 d . . . . .
C33 C -0.3557(7) -0.4325(3) -0.6847(3) 0.0334(14) Uani 1 1 d . . . . .
H33 H -0.2659 -0.4525 -0.6475 0.040 Uiso 1 1 calc R . . . .
C34 C -0.6034(7) -0.4424(3) -0.9040(3) 0.0293(13) Uani 1 1 d . . . . .
C23 C -0.0489(7) -0.4091(3) -0.3530(3) 0.0390(15) Uani 1 1 d . . . . .
H23 H -0.1046 -0.4452 -0.3810 0.047 Uiso 1 1 calc R . . . .
C32 C -0.4152(7) -0.4538(3) -0.7627(3) 0.0343(14) Uani 1 1 d . . . . .
H32 H -0.3657 -0.4888 -0.7776 0.041 Uiso 1 1 calc R . . . .
C25 C -0.2422(7) -0.3802(3) -0.5242(4) 0.0406(16) Uani 1 1 d . . . . .
H25 H -0.1928 -0.4202 -0.5247 0.049 Uiso 1 1 calc R . . . .
C2 C -0.2520(6) -0.4223(3) -0.1747(3) 0.0291(13) Uani 1 1 d . . . . .
C7 C -0.2831(7) -0.4489(3) -0.2488(3) 0.0397(16) Uani 1 1 d . . . . .
H7 H -0.2260 -0.4859 -0.2533 0.048 Uiso 1 1 calc R . . . .
C6 C -0.3968(7) -0.4222(3) -0.3166(4) 0.0440(17) Uani 1 1 d . . . . .
H6 H -0.4189 -0.4414 -0.3659 0.053 Uiso 1 1 calc R . . . .
C3 C -0.3379(7) -0.3675(3) -0.1691(3) 0.0379(15) Uani 1 1 d . . . . .
H3 H -0.3215 -0.3495 -0.1197 0.045 Uiso 1 1 calc R . . . .
Cl1 Cl -0.5000 -0.5000 -0.5000 0.0779(9) Uani 1 2 d S T P . .
Cl2 Cl 0.0000 -0.5000 -0.5000 0.0852(11) Uani 1 2 d S T P . .
O10 O 0.0046(7) -0.1727(3) -0.4670(4) 0.0746(16) Uani 1 1 d . . . . .
H10A H 0.0819 -0.1491 -0.4689 0.112 Uiso 1 1 d G . . . .
H10B H -0.0829 -0.1508 -0.4830 0.112 Uiso 1 1 d G . . . .
O3 O -1.1635(5) -0.41900(19) -0.8442(2) 0.0344(10) Uani 1 1 d . . . . .
O2 O -0.1478(5) -0.4453(2) -0.0378(2) 0.0355(10) Uani 1 1 d . . . . .
O4 O -1.2859(5) -0.32266(19) -0.8498(2) 0.0381(10) Uani 1 1 d . . . . .
N1 N -0.5852(5) -0.3353(2) -0.3792(3) 0.0324(12) Uani 1 1 d . . . . .
N2 N -0.7597(5) -0.3190(2) -0.4966(3) 0.0335(12) Uani 1 1 d . . . . .
C17 C -1.1830(7) -0.3649(3) -0.8153(3) 0.0295(13) Uani 1 1 d . . . . .
C14 C -1.0727(6) -0.3523(3) -0.7306(3) 0.0283(13) Uani 1 1 d . . . . .
C11 C -0.8693(7) -0.3309(3) -0.5767(3) 0.0336(14) Uani 1 1 d . . . . .
C15 C -0.9493(7) -0.3959(3) -0.6932(3) 0.0368(15) Uani 1 1 d . . . . .
H15 H -0.9354 -0.4326 -0.7203 0.044 Uiso 1 1 calc R . . . .
C8 C -0.6887(7) -0.3644(3) -0.4428(3) 0.0410(16) Uani 1 1 d . . . . .
H8 H -0.7083 -0.4091 -0.4487 0.049 Uiso 1 1 calc R . . . .
C13 C -1.0930(7) -0.2985(3) -0.6900(3) 0.0360(15) Uani 1 1 d . . . . .
H13 H -1.1754 -0.2690 -0.7154 0.043 Uiso 1 1 calc R . . . .
C10 C -0.7002(7) -0.2583(3) -0.4673(4) 0.0415(16) Uani 1 1 d . . . . .
H10 H -0.7289 -0.2183 -0.4929 0.050 Uiso 1 1 calc R . . . .
C9 C -0.5906(7) -0.2692(3) -0.3931(3) 0.0413(16) Uani 1 1 d . . . . .
H9 H -0.5301 -0.2375 -0.3579 0.050 Uiso 1 1 calc R . . . .
C12 C -0.9931(7) -0.2871(3) -0.6118(4) 0.0385(15) Uani 1 1 d . . . . .
H12 H -1.0092 -0.2512 -0.5841 0.046 Uiso 1 1 calc R . . . .
C5 C -0.4760(7) -0.3663(3) -0.3084(3) 0.0328(14) Uani 1 1 d . . . . .
C16 C -0.8452(7) -0.3854(3) -0.6151(4) 0.0399(16) Uani 1 1 d . . . . .
H16 H -0.7619 -0.4146 -0.5897 0.048 Uiso 1 1 calc R . . . .
C4 C -0.4490(7) -0.3391(3) -0.2368(4) 0.0408(16) Uani 1 1 d . . . . .
H4 H -0.5045 -0.3015 -0.2328 0.049 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O9 2.465(4) . ?
Tb1 O7 2.506(4) 3_544 ?
Tb1 O7 2.454(4) 1_656 ?
Tb1 O1 2.331(4) . ?
Tb1 O8 2.540(4) 1_656 ?
Tb1 O5 2.239(4) . ?
Tb1 C34 2.852(6) 1_656 ?
Tb1 O3 2.287(4) 3_444 ?
Tb1 O2 2.305(4) 3_545 ?
O6 C18 1.233(7) . ?
O9 H9A 0.8715 . ?
O9 H9B 0.8710 . ?
O7 Tb1 2.506(4) 3_544 ?
O7 Tb1 2.454(4) 1_454 ?
O7 C34 1.283(6) . ?
O1 C1 1.249(7) . ?
O8 Tb1 2.540(4) 1_454 ?
O8 C34 1.267(6) . ?
O5 C18 1.266(7) . ?
N4 C27 1.369(7) . ?
N4 C28 1.447(7) . ?
N4 C25 1.334(7) . ?
N3 C26 1.365(7) . ?
N3 C22 1.454(7) . ?
N3 C25 1.329(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.385(8) . ?
C30 C29 1.380(8) . ?
C24 H24 0.9300 . ?
C24 C19 1.388(8) . ?
C24 C23 1.382(8) . ?
C27 H27 0.9300 . ?
C27 C26 1.345(8) . ?
C26 H26 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.384(8) . ?
C20 C21 1.392(8) . ?
C22 C21 1.367(8) . ?
C22 C23 1.365(8) . ?
C19 C18 1.506(8) . ?
C21 H21 0.9300 . ?
C31 C34 1.487(8) . ?
C31 C32 1.399(8) . ?
C29 H29 0.9300 . ?
C29 C28 1.377(8) . ?
C1 C2 1.503(7) . ?
C1 O2 1.254(6) . ?
C28 C33 1.382(8) . ?
C33 H33 0.9300 . ?
C33 C32 1.387(8) . ?
C34 Tb1 2.852(6) 1_454 ?
C23 H23 0.9300 . ?
C32 H32 0.9300 . ?
C25 H25 0.9300 . ?
C2 C7 1.382(8) . ?
C2 C3 1.380(8) . ?
C7 H7 0.9300 . ?
C7 C6 1.386(8) . ?
C6 H6 0.9300 . ?
C6 C5 1.378(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(8) . ?
O10 H10A 0.8500 . ?
O10 H10B 0.8497 . ?
O3 Tb1 2.287(4) 3_444 ?
O3 C17 1.264(7) . ?
O2 Tb1 2.305(4) 3_545 ?
O4 C17 1.246(6) . ?
N1 C8 1.323(7) . ?
N1 C9 1.373(7) . ?
N1 C5 1.442(7) . ?
N2 C11 1.444(7) . ?
N2 C8 1.329(7) . ?
N2 C10 1.377(7) . ?
C17 C14 1.512(7) . ?
C14 C15 1.383(7) . ?
C14 C13 1.371(8) . ?
C11 C12 1.380(8) . ?
C11 C16 1.371(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.396(8) . ?
C8 H8 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.391(8) . ?
C10 H10 0.9300 . ?
C10 C9 1.360(8) . ?
C9 H9 0.9300 . ?
C12 H12 0.9300 . ?
C5 C4 1.353(8) . ?
C16 H16 0.9300 . ?
C4 H4 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Tb1 O7 71.30(13) . 3_544 ?
O9 Tb1 O8 123.54(13) . 1_656 ?
O9 Tb1 C34 99.69(15) . 1_656 ?
O7 Tb1 O9 79.12(13) 1_656 . ?
O7 Tb1 O7 71.42(14) 1_656 3_544 ?
O7 Tb1 O8 110.89(13) 3_544 1_656 ?
O7 Tb1 O8 52.41(12) 1_656 1_656 ?
O7 Tb1 C34 26.65(13) 1_656 1_656 ?
O7 Tb1 C34 93.96(15) 3_544 1_656 ?
O1 Tb1 O9 132.63(14) . . ?
O1 Tb1 O7 139.94(13) . 3_544 ?
O1 Tb1 O7 135.56(14) . 1_656 ?
O1 Tb1 O8 83.38(14) . 1_656 ?
O1 Tb1 C34 108.93(16) . 1_656 ?
O8 Tb1 C34 26.36(14) 1_656 1_656 ?
O5 Tb1 O9 139.96(15) . . ?
O5 Tb1 O7 96.85(14) . 1_656 ?
O5 Tb1 O7 69.74(14) . 3_544 ?
O5 Tb1 O1 76.89(15) . . ?
O5 Tb1 O8 79.63(15) . 1_656 ?
O5 Tb1 C34 91.86(16) . 1_656 ?
O5 Tb1 O3 94.77(15) . 3_444 ?
O5 Tb1 O2 146.37(15) . 3_545 ?
O3 Tb1 O9 72.58(14) 3_444 . ?
O3 Tb1 O7 84.54(13) 3_444 3_544 ?
O3 Tb1 O7 147.56(13) 3_444 1_656 ?
O3 Tb1 O1 76.64(15) 3_444 . ?
O3 Tb1 O8 160.00(13) 3_444 1_656 ?
O3 Tb1 C34 172.21(15) 3_444 1_656 ?
O3 Tb1 O2 103.48(15) 3_444 3_545 ?
O2 Tb1 O9 73.23(14) 3_545 . ?
O2 Tb1 O7 139.19(13) 3_545 3_544 ?
O2 Tb1 O7 82.71(14) 3_545 1_656 ?
O2 Tb1 O1 80.15(14) 3_545 . ?
O2 Tb1 O8 73.57(15) 3_545 1_656 ?
O2 Tb1 C34 72.75(15) 3_545 1_656 ?
Tb1 O9 H9A 110.7 . . ?
Tb1 O9 H9B 110.3 . . ?
H9A O9 H9B 108.4 . . ?
Tb1 O7 Tb1 108.58(14) 1_454 3_544 ?
C34 O7 Tb1 94.3(3) . 1_454 ?
C34 O7 Tb1 139.7(3) . 3_544 ?
C1 O1 Tb1 144.4(4) . . ?
C34 O8 Tb1 90.7(3) . 1_454 ?
C18 O5 Tb1 163.3(4) . . ?
C27 N4 C28 125.8(5) . . ?
C25 N4 C27 108.8(5) . . ?
C25 N4 C28 125.1(5) . . ?
C26 N3 C22 124.6(5) . . ?
C25 N3 C26 108.8(5) . . ?
C25 N3 C22 126.6(5) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.8(5) . . ?
C19 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C19 120.9(6) . . ?
N4 C27 H27 126.5 . . ?
C26 C27 N4 106.9(5) . . ?
C26 C27 H27 126.5 . . ?
N3 C26 H26 126.3 . . ?
C27 C26 N3 107.5(5) . . ?
C27 C26 H26 126.3 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.5(6) . . ?
C21 C20 H20 119.7 . . ?
C21 C22 N3 118.1(5) . . ?
C23 C22 N3 119.8(5) . . ?
C23 C22 C21 122.1(5) . . ?
C24 C19 C18 121.2(5) . . ?
C20 C19 C24 118.7(5) . . ?
C20 C19 C18 120.0(5) . . ?
O6 C18 O5 123.3(5) . . ?
O6 C18 C19 119.6(5) . . ?
O5 C18 C19 117.0(5) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.8(6) . . ?
C22 C21 H21 120.6 . . ?
C30 C31 C34 120.9(5) . . ?
C30 C31 C32 118.6(5) . . ?
C32 C31 C34 120.5(5) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 C30 119.7(5) . . ?
C28 C29 H29 120.1 . . ?
O1 C1 C2 116.3(5) . . ?
O1 C1 O2 126.2(5) . . ?
O2 C1 C2 117.5(5) . . ?
C29 C28 N4 118.9(5) . . ?
C29 C28 C33 121.0(5) . . ?
C33 C28 N4 120.1(5) . . ?
C28 C33 H33 120.5 . . ?
C28 C33 C32 119.0(5) . . ?
C32 C33 H33 120.5 . . ?
O7 C34 Tb1 59.1(3) . 1_454 ?
O7 C34 C31 119.4(5) . . ?
O8 C34 Tb1 62.9(3) . 1_454 ?
O8 C34 O7 119.9(5) . . ?
O8 C34 C31 120.6(5) . . ?
C31 C34 Tb1 162.9(4) . 1_454 ?
C24 C23 H23 120.6 . . ?
C22 C23 C24 118.8(6) . . ?
C22 C23 H23 120.6 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.7(5) . . ?
C33 C32 H32 119.6 . . ?
N4 C25 H25 126.0 . . ?
N3 C25 N4 107.9(5) . . ?
N3 C25 H25 126.0 . . ?
C7 C2 C1 121.0(5) . . ?
C3 C2 C1 120.8(5) . . ?
C3 C2 C7 118.2(5) . . ?
C2 C7 H7 119.0 . . ?
C2 C7 C6 122.0(6) . . ?
C6 C7 H7 119.0 . . ?
C7 C6 H6 121.1 . . ?
C5 C6 C7 117.8(6) . . ?
C5 C6 H6 121.1 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(6) . . ?
C4 C3 H3 119.8 . . ?
H10A O10 H10B 109.5 . . ?
C17 O3 Tb1 145.6(4) . 3_444 ?
C1 O2 Tb1 147.3(4) . 3_545 ?
C8 N1 C9 108.5(5) . . ?
C8 N1 C5 127.2(5) . . ?
C9 N1 C5 124.3(5) . . ?
C8 N2 C11 125.9(5) . . ?
C8 N2 C10 109.6(5) . . ?
C10 N2 C11 124.3(5) . . ?
O3 C17 C14 115.8(5) . . ?
O4 C17 O3 125.8(5) . . ?
O4 C17 C14 118.4(5) . . ?
C15 C14 C17 119.4(5) . . ?
C13 C14 C17 121.3(5) . . ?
C13 C14 C15 119.3(5) . . ?
C12 C11 N2 118.9(5) . . ?
C16 C11 N2 118.4(5) . . ?
C16 C11 C12 122.7(5) . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(6) . . ?
C16 C15 H15 119.7 . . ?
N1 C8 N2 108.5(5) . . ?
N1 C8 H8 125.8 . . ?
N2 C8 H8 125.8 . . ?
C14 C13 H13 119.2 . . ?
C14 C13 C12 121.5(5) . . ?
C12 C13 H13 119.2 . . ?
N2 C10 H10 127.2 . . ?
C9 C10 N2 105.6(6) . . ?
C9 C10 H10 127.2 . . ?
N1 C9 H9 126.1 . . ?
C10 C9 N1 107.9(5) . . ?
C10 C9 H9 126.1 . . ?
C11 C12 C13 117.6(5) . . ?
C11 C12 H12 121.2 . . ?
C13 C12 H12 121.2 . . ?
C6 C5 N1 118.2(5) . . ?
C4 C5 C6 121.7(5) . . ?
C4 C5 N1 120.0(5) . . ?
C11 C16 C15 118.2(5) . . ?
C11 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(6) . . ?
C5 C4 H4 120.1 . . ?

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 O7 C34 Tb1 125.6(5) 3_544 . . 1_454 ?
Tb1 O7 C34 O8 108.7(6) 3_544 . . . ?
Tb1 O7 C34 O8 -17.0(5) 1_454 . . . ?
Tb1 O7 C34 C31 -74.1(7) 3_544 . . . ?
Tb1 O7 C34 C31 160.3(4) 1_454 . . . ?
Tb1 O1 C1 C2 156.2(5) . . . . ?
Tb1 O1 C1 O2 -22.9(11) . . . . ?
Tb1 O8 C34 O7 16.3(5) 1_454 . . . ?
Tb1 O8 C34 C31 -160.9(5) 1_454 . . . ?
Tb1 O5 C18 O6 80.5(15) . . . . ?
Tb1 O5 C18 C19 -102.2(13) . . . . ?
Tb1 O3 C17 O4 -3.9(11) 3_444 . . . ?
Tb1 O3 C17 C14 174.6(4) 3_444 . . . ?
O1 C1 C2 C7 30.0(8) . . . . ?
O1 C1 C2 C3 -149.5(6) . . . . ?
O1 C1 O2 Tb1 -91.1(8) . . . 3_545 ?
N4 C27 C26 N3 0.6(8) . . . . ?
N4 C28 C33 C32 -174.7(5) . . . . ?
N3 C22 C21 C20 175.5(6) . . . . ?
N3 C22 C23 C24 -177.1(6) . . . . ?
C30 C31 C34 Tb1 -106.6(13) . . . 1_454 ?
C30 C31 C34 O7 173.3(5) . . . . ?
C30 C31 C34 O8 -9.5(8) . . . . ?
C30 C31 C32 C33 -4.9(9) . . . . ?
C30 C29 C28 N4 174.4(6) . . . . ?
C30 C29 C28 C33 -3.9(10) . . . . ?
C24 C19 C18 O6 176.2(6) . . . . ?
C24 C19 C18 O5 -1.3(9) . . . . ?
C27 N4 C28 C29 -14.1(9) . . . . ?
C27 N4 C28 C33 164.2(6) . . . . ?
C27 N4 C25 N3 -0.3(8) . . . . ?
C26 N3 C22 C21 -36.6(9) . . . . ?
C26 N3 C22 C23 142.8(7) . . . . ?
C26 N3 C25 N4 0.7(8) . . . . ?
C20 C19 C18 O6 -7.1(9) . . . . ?
C20 C19 C18 O5 175.4(6) . . . . ?
C22 N3 C26 C27 -179.3(6) . . . . ?
C22 N3 C25 N4 179.2(6) . . . . ?
C19 C24 C23 C22 0.4(10) . . . . ?
C19 C20 C21 C22 2.7(10) . . . . ?
C21 C20 C19 C24 -0.1(10) . . . . ?
C21 C20 C19 C18 -176.9(6) . . . . ?
C21 C22 C23 C24 2.3(10) . . . . ?
C31 C30 C29 C28 -0.2(10) . . . . ?
C29 C30 C31 C34 -175.0(6) . . . . ?
C29 C30 C31 C32 4.5(9) . . . . ?
C29 C28 C33 C32 3.5(9) . . . . ?
C1 C2 C7 C6 -179.4(6) . . . . ?
C1 C2 C3 C4 177.6(6) . . . . ?
C28 N4 C27 C26 -174.6(6) . . . . ?
C28 N4 C25 N3 174.1(5) . . . . ?
C28 C33 C32 C31 1.0(9) . . . . ?
C34 C31 C32 C33 174.7(5) . . . . ?
C23 C24 C19 C20 -1.5(9) . . . . ?
C23 C24 C19 C18 175.3(6) . . . . ?
C23 C22 C21 C20 -3.9(10) . . . . ?
C32 C31 C34 Tb1 73.9(15) . . . 1_454 ?
C32 C31 C34 O7 -6.2(8) . . . . ?
C32 C31 C34 O8 171.0(5) . . . . ?
C25 N4 C27 C26 -0.2(8) . . . . ?
C25 N4 C28 C29 172.4(6) . . . . ?
C25 N4 C28 C33 -9.3(9) . . . . ?
C25 N3 C26 C27 -0.8(8) . . . . ?
C25 N3 C22 C21 145.0(7) . . . . ?
C25 N3 C22 C23 -35.5(9) . . . . ?
C2 C1 O2 Tb1 89.9(8) . . . 3_545 ?
C2 C7 C6 C5 2.0(10) . . . . ?
C2 C3 C4 C5 1.7(10) . . . . ?
C7 C2 C3 C4 -1.9(9) . . . . ?
C7 C6 C5 N1 175.3(6) . . . . ?
C7 C6 C5 C4 -2.2(10) . . . . ?
C6 C5 C4 C3 0.4(10) . . . . ?
C3 C2 C7 C6 0.1(10) . . . . ?
O3 C17 C14 C15 6.6(8) . . . . ?
O3 C17 C14 C13 -173.3(6) . . . . ?
O2 C1 C2 C7 -150.9(6) . . . . ?
O2 C1 C2 C3 29.6(8) . . . . ?
O4 C17 C14 C15 -174.8(5) . . . . ?
O4 C17 C14 C13 5.3(9) . . . . ?
N1 C5 C4 C3 -177.0(6) . . . . ?
N2 C11 C12 C13 177.6(5) . . . . ?
N2 C11 C16 C15 -178.5(5) . . . . ?
N2 C10 C9 N1 0.4(7) . . . . ?
C17 C14 C15 C16 179.8(6) . . . . ?
C17 C14 C13 C12 179.2(6) . . . . ?
C14 C15 C16 C11 0.1(10) . . . . ?
C14 C13 C12 C11 1.8(10) . . . . ?
C11 N2 C8 N1 174.0(5) . . . . ?
C11 N2 C10 C9 -174.2(5) . . . . ?
C15 C14 C13 C12 -0.6(10) . . . . ?
C8 N1 C9 C10 -0.3(7) . . . . ?
C8 N1 C5 C6 40.5(9) . . . . ?
C8 N1 C5 C4 -141.9(7) . . . . ?
C8 N2 C11 C12 146.9(6) . . . . ?
C8 N2 C11 C16 -33.4(9) . . . . ?
C8 N2 C10 C9 -0.4(7) . . . . ?
C13 C14 C15 C16 -0.4(9) . . . . ?
C10 N2 C11 C12 -40.3(9) . . . . ?
C10 N2 C11 C16 139.4(6) . . . . ?
C10 N2 C8 N1 0.2(7) . . . . ?
C9 N1 C8 N2 0.0(7) . . . . ?
C9 N1 C5 C6 -135.3(6) . . . . ?
C9 N1 C5 C4 42.3(9) . . . . ?
C12 C11 C16 C15 1.1(10) . . . . ?
C5 N1 C8 N2 -176.3(5) . . . . ?
C5 N1 C9 C10 176.2(6) . . . . ?
C16 C11 C12 C13 -2.1(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 'Hydrothermal synthesis method'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_p21nnnnnn
_audit_block_doi                 10.5517/cc13t0nl
_database_code_depnum_ccdc_archive 'CCDC 1036939'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2015-12-30 downloaded from the CCDC.
;
_audit_creation_date             2015-11-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.5(Br), 0.5(Cl), C34 H24 N4 O9 Tb, H2 O'
_chemical_formula_sum            'C34 H26 Br0.50 Cl0.50 N4 O10 Tb'
_chemical_formula_weight         867.19
_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'
Br Br -0.2901 2.4595 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.8440(12)
_cell_length_b                   20.509(3)
_cell_length_c                   18.1951(18)
_cell_angle_alpha                90
_cell_angle_beta                 111.645(5)
_cell_angle_gamma                90
_cell_volume                     3067.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8285
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.157
_cell_measurement_theta_min      2.409
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.071
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.3991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1295 before and 0.0677 after correction.
The Ratio of minimum to maximum transmission is 0.5355.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1716
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21624
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.166
_diffrn_reflns_theta_min         1.561
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4594
_reflns_number_total             5613
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.114
_refine_diff_density_min         -3.494
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         5613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.059
_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)+(0.0721P)²+10.3026P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1320
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O10(H10A,H10B)
2.b Rotating group:
 O9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C30(H30), C32(H32), C25(H25), C33(H33), C21(H21), C20(H20),
 C27(H27), C26(H26), C29(H29), C23(H23), C7(H7), C3(H3), C6(H6), C9(H9), C4(H4),
  C15(H15), C13(H13), C12(H12), C8(H8), C16(H16), C10(H10)
;
_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
Br1 Br -0.5000 0.0000 0.0000 0.0841(5) Uani 1 2 d S T P . .
Cl1 Cl 0.0000 0.0000 0.0000 0.0683(10) Uani 1 2 d S T P . .
O7 O -0.5177(5) 0.0172(2) -0.4262(3) 0.0288(10) Uani 1 1 d . . . . .
O5 O 0.2781(6) 0.0742(2) 0.3790(3) 0.0386(12) Uani 1 1 d . . . . .
O6 O 0.3392(6) 0.1782(2) 0.3846(3) 0.0446(13) Uani 1 1 d . . . . .
N3 N -0.2071(7) 0.1603(3) 0.0363(3) 0.0324(13) Uani 1 1 d . . . . .
C31 C -0.5489(7) 0.0766(3) -0.3201(4) 0.0275(14) Uani 1 1 d . . . . .
C24 C 0.0621(8) 0.0837(3) 0.2225(4) 0.0357(16) Uani 1 1 d . . . . .
H24 H 0.0821 0.0426 0.2456 0.043 Uiso 1 1 calc R . . . .
N4 N -0.3671(7) 0.1455(3) -0.0851(3) 0.0306(12) Uani 1 1 d . . . . .
C28 C -0.4344(8) 0.1183(3) -0.1636(4) 0.0288(14) Uani 1 1 d . . . . .
C19 C 0.1445(8) 0.1372(3) 0.2647(4) 0.0296(14) Uani 1 1 d . . . . .
C30 C -0.6323(8) 0.1252(3) -0.2954(4) 0.0328(15) Uani 1 1 d . . . . .
H30 H -0.7268 0.1433 -0.3316 0.039 Uiso 1 1 calc R . . . .
C22 C -0.0810(8) 0.1511(3) 0.1137(3) 0.0306(15) Uani 1 1 d . . . . .
C32 C -0.4147(8) 0.0471(3) -0.2630(4) 0.0301(14) Uani 1 1 d . . . . .
H32 H -0.3627 0.0129 -0.2776 0.036 Uiso 1 1 calc R . . . .
C25 C -0.2436(8) 0.1195(3) -0.0247(4) 0.0346(16) Uani 1 1 d . . . . .
H25 H -0.1925 0.0800 -0.0253 0.042 Uiso 1 1 calc R . . . .
C33 C -0.3576(8) 0.0676(3) -0.1854(4) 0.0321(15) Uani 1 1 d . . . . .
H33 H -0.2679 0.0474 -0.1481 0.039 Uiso 1 1 calc R . . . .
C21 C 0.0020(9) 0.2046(3) 0.1521(4) 0.0397(17) Uani 1 1 d . . . . .
H21 H -0.0162 0.2451 0.1274 0.048 Uiso 1 1 calc R . . . .
C20 C 0.1150(9) 0.1976(3) 0.2293(4) 0.0394(17) Uani 1 1 d . . . . .
H20 H 0.1705 0.2339 0.2568 0.047 Uiso 1 1 calc R . . . .
C18 C 0.2624(8) 0.1304(3) 0.3491(4) 0.0301(14) Uani 1 1 d . . . . .
C34 C -0.6047(7) 0.0582(3) -0.4046(4) 0.0277(14) Uani 1 1 d . . . . .
C27 C -0.4087(9) 0.2047(4) -0.0612(4) 0.0435(19) Uani 1 1 d . . . . .
H27 H -0.4897 0.2330 -0.0917 0.052 Uiso 1 1 calc R . . . .
C26 C -0.3095(9) 0.2135(4) 0.0146(4) 0.0444(19) Uani 1 1 d . . . . .
H26 H -0.3099 0.2489 0.0464 0.053 Uiso 1 1 calc R . . . .
C29 C -0.5747(8) 0.1458(3) -0.2184(4) 0.0349(16) Uani 1 1 d . . . . .
H29 H -0.6295 0.1783 -0.2026 0.042 Uiso 1 1 calc R . . . .
C23 C -0.0496(9) 0.0907(3) 0.1463(4) 0.0350(16) Uani 1 1 d . . . . .
H23 H -0.1027 0.0544 0.1177 0.042 Uiso 1 1 calc R . . . .
O8 O -0.7359(6) 0.0793(3) -0.4539(3) 0.0398(12) Uani 1 1 d . . . . .
Tb1 Tb 0.25753(3) -0.01260(2) 0.45069(2) 0.02185(13) Uani 1 1 d . . . . .
O1 O -0.0121(6) 0.0205(2) 0.3886(3) 0.0397(12) Uani 1 1 d . . . . .
O2 O -0.1479(5) 0.0548(2) 0.4624(2) 0.0339(11) Uani 1 1 d . . . . .
N1 N -0.5877(6) 0.1663(3) 0.1215(3) 0.0313(13) Uani 1 1 d . . . . .
C1 C -0.1283(7) 0.0481(3) 0.3980(3) 0.0258(13) Uani 1 1 d . . . . .
C2 C -0.2557(7) 0.0788(3) 0.3252(4) 0.0277(14) Uani 1 1 d . . . . .
C5 C -0.4784(8) 0.1348(3) 0.1928(4) 0.0317(15) Uani 1 1 d . . . . .
C7 C -0.2857(9) 0.0515(4) 0.2516(4) 0.0395(17) Uani 1 1 d . . . . .
H7 H -0.2289 0.0146 0.2471 0.047 Uiso 1 1 calc R . . . .
C3 C -0.3382(8) 0.1344(3) 0.3316(4) 0.0348(16) Uani 1 1 d . . . . .
H3 H -0.3186 0.1528 0.3809 0.042 Uiso 1 1 calc R . . . .
C6 C -0.3994(9) 0.0789(3) 0.1851(4) 0.0379(17) Uani 1 1 d . . . . .
H6 H -0.4224 0.0599 0.1358 0.045 Uiso 1 1 calc R . . . .
C9 C -0.5918(8) 0.2323(3) 0.1074(4) 0.0382(17) Uani 1 1 d . . . . .
H9 H -0.5305 0.2640 0.1422 0.046 Uiso 1 1 calc R . . . .
C4 C -0.4499(8) 0.1625(4) 0.2644(4) 0.0377(17) Uani 1 1 d . . . . .
H4 H -0.5052 0.2001 0.2682 0.045 Uiso 1 1 calc R . . . .
O3 O -1.1623(5) 0.0811(2) -0.3439(2) 0.0324(11) Uani 1 1 d . . . . .
O9 O 0.3845(5) -0.1202(2) 0.4930(3) 0.0332(10) Uani 1 1 d . . . . .
H9A H 0.4772 -0.1158 0.5320 0.050 Uiso 1 1 d GR . . . .
H9B H 0.4012 -0.1393 0.4541 0.050 Uiso 1 1 d GR . . . .
O4 O -1.2855(6) 0.1770(2) -0.3507(3) 0.0383(11) Uani 1 1 d . . . . .
N2 N -0.7623(7) 0.1820(3) 0.0036(3) 0.0323(13) Uani 1 1 d . . . . .
C17 C -1.1832(7) 0.1355(3) -0.3149(4) 0.0270(14) Uani 1 1 d . . . . .
C14 C -1.0727(8) 0.1483(3) -0.2308(4) 0.0272(14) Uani 1 1 d . . . . .
C11 C -0.8718(8) 0.1696(3) -0.0764(4) 0.0301(14) Uani 1 1 d . . . . .
C15 C -0.9499(8) 0.1047(3) -0.1916(4) 0.0342(16) Uani 1 1 d . . . . .
H15 H -0.9357 0.0676 -0.2178 0.041 Uiso 1 1 calc R . . . .
C13 C -1.0970(8) 0.2019(3) -0.1907(4) 0.0344(16) Uani 1 1 d . . . . .
H13 H -1.1812 0.2308 -0.2161 0.041 Uiso 1 1 calc R . . . .
C12 C -0.9956(8) 0.2129(3) -0.1123(4) 0.0364(16) Uani 1 1 d . . . . .
H12 H -1.0116 0.2488 -0.0849 0.044 Uiso 1 1 calc R . . . .
C8 C -0.6949(9) 0.1370(3) 0.0583(4) 0.0371(16) Uani 1 1 d . . . . .
H8 H -0.7184 0.0926 0.0535 0.045 Uiso 1 1 calc R . . . .
C16 C -0.8480(8) 0.1154(3) -0.1142(4) 0.0383(17) Uani 1 1 d . . . . .
H16 H -0.7649 0.0862 -0.0883 0.046 Uiso 1 1 calc R . . . .
C10 C -0.7009(9) 0.2424(3) 0.0338(4) 0.0369(16) Uani 1 1 d . . . . .
H10 H -0.7294 0.2823 0.0082 0.044 Uiso 1 1 calc R . . . .
O10 O 0.0019(8) 0.3271(3) 0.0331(5) 0.0689(18) Uani 1 1 d . . . . .
H10A H 0.0837 0.3422 0.0248 0.103 Uiso 1 1 d G . . . .
H10B H -0.0795 0.3519 0.0117 0.103 Uiso 1 1 d G . . . .


_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
O7 C34 1.295(7) . ?
O7 Tb1 2.502(5) 3 ?
O7 Tb1 2.462(4) 1_454 ?
O5 C18 1.259(8) . ?
O5 Tb1 2.255(5) . ?
O6 C18 1.232(8) . ?
N3 C22 1.450(7) . ?
N3 C25 1.332(8) . ?
N3 C26 1.379(9) . ?
C31 C30 1.407(9) . ?
C31 C32 1.394(9) . ?
C31 C34 1.480(9) . ?
C24 H24 0.9300 . ?
C24 C19 1.383(9) . ?
C24 C23 1.380(9) . ?
N4 C28 1.441(8) . ?
N4 C25 1.342(8) . ?
N4 C27 1.385(9) . ?
C28 C33 1.377(9) . ?
C28 C29 1.394(9) . ?
C19 C20 1.375(9) . ?
C19 C18 1.512(8) . ?
C30 H30 0.9300 . ?
C30 C29 1.370(9) . ?
C22 C21 1.361(9) . ?
C22 C23 1.357(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.377(9) . ?
C25 H25 0.9300 . ?
C33 H33 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.399(9) . ?
C20 H20 0.9300 . ?
C34 O8 1.253(7) . ?
C34 Tb1 2.857(6) 1_454 ?
C27 H27 0.9300 . ?
C27 C26 1.346(10) . ?
C26 H26 0.9300 . ?
C29 H29 0.9300 . ?
C23 H23 0.9300 . ?
O8 Tb1 2.548(5) 1_454 ?
Tb1 O7 2.502(5) 3 ?
Tb1 O7 2.462(4) 1_656 ?
Tb1 C34 2.857(6) 1_656 ?
Tb1 O8 2.548(5) 1_656 ?
Tb1 O1 2.331(5) . ?
Tb1 O2 2.307(4) 3_556 ?
Tb1 O3 2.293(4) 3_455 ?
Tb1 O9 2.466(4) . ?
O1 C1 1.239(8) . ?
O2 Tb1 2.307(4) 3_556 ?
O2 C1 1.253(7) . ?
N1 C5 1.452(8) . ?
N1 C9 1.376(9) . ?
N1 C8 1.334(8) . ?
C1 C2 1.524(8) . ?
C2 C7 1.383(9) . ?
C2 C3 1.381(9) . ?
C5 C6 1.377(10) . ?
C5 C4 1.357(9) . ?
C7 H7 0.9300 . ?
C7 C6 1.375(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(9) . ?
C6 H6 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.347(9) . ?
C4 H4 0.9300 . ?
O3 Tb1 2.292(4) 3_455 ?
O3 C17 1.276(8) . ?
O9 H9A 0.8678 . ?
O9 H9B 0.8684 . ?
O4 C17 1.238(7) . ?
N2 C11 1.442(7) . ?
N2 C8 1.327(9) . ?
N2 C10 1.383(9) . ?
C17 C14 1.504(8) . ?
C14 C15 1.385(9) . ?
C14 C13 1.378(9) . ?
C11 C12 1.373(9) . ?
C11 C16 1.365(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(9) . ?
C13 H13 0.9300 . ?
C13 C12 1.396(9) . ?
C12 H12 0.9300 . ?
C8 H8 0.9300 . ?
C16 H16 0.9300 . ?
C10 H10 0.9300 . ?
O10 H10A 0.8495 . ?
O10 H10B 0.8501 . ?

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
C34 O7 Tb1 93.8(4) . 1_454 ?
C34 O7 Tb1 140.1(4) . 3 ?
Tb1 O7 Tb1 108.37(16) 1_454 3 ?
C18 O5 Tb1 162.3(5) . . ?
C25 N3 C22 126.2(6) . . ?
C25 N3 C26 109.0(5) . . ?
C26 N3 C22 124.8(5) . . ?
C30 C31 C34 119.9(6) . . ?
C32 C31 C30 118.1(6) . . ?
C32 C31 C34 122.0(6) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C19 120.7(6) . . ?
C25 N4 C28 124.8(5) . . ?
C25 N4 C27 108.7(5) . . ?
C27 N4 C28 126.2(5) . . ?
C33 C28 N4 120.7(6) . . ?
C33 C28 C29 120.2(6) . . ?
C29 C28 N4 119.0(6) . . ?
C24 C19 C18 121.0(6) . . ?
C20 C19 C24 118.9(6) . . ?
C20 C19 C18 120.0(6) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 C31 120.3(6) . . ?
C29 C30 H30 119.9 . . ?
C21 C22 N3 118.0(6) . . ?
C23 C22 N3 120.3(6) . . ?
C23 C22 C21 121.8(6) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.4(6) . . ?
C33 C32 H32 119.3 . . ?
N3 C25 N4 107.9(6) . . ?
N3 C25 H25 126.0 . . ?
N4 C25 H25 126.0 . . ?
C28 C33 C32 119.5(6) . . ?
C28 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C22 C21 H21 120.5 . . ?
C22 C21 C20 118.9(6) . . ?
C20 C21 H21 120.5 . . ?
C19 C20 C21 120.3(6) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
O5 C18 C19 116.6(6) . . ?
O6 C18 O5 123.5(6) . . ?
O6 C18 C19 119.9(6) . . ?
O7 C34 C31 118.2(5) . . ?
O7 C34 Tb1 59.3(3) . 1_454 ?
C31 C34 Tb1 162.3(4) . 1_454 ?
O8 C34 O7 120.2(6) . . ?
O8 C34 C31 121.5(6) . . ?
O8 C34 Tb1 63.1(3) . 1_454 ?
N4 C27 H27 126.5 . . ?
C26 C27 N4 106.9(6) . . ?
C26 C27 H27 126.5 . . ?
N3 C26 H26 126.3 . . ?
C27 C26 N3 107.4(6) . . ?
C27 C26 H26 126.3 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(6) . . ?
C30 C29 H29 119.9 . . ?
C24 C23 H23 120.4 . . ?
C22 C23 C24 119.2(6) . . ?
C22 C23 H23 120.4 . . ?
C34 O8 Tb1 90.9(4) . 1_454 ?
O7 Tb1 O7 71.63(16) 1_656 3 ?
O7 Tb1 C34 94.38(16) 3 1_656 ?
O7 Tb1 C34 26.88(16) 1_656 1_656 ?
O7 Tb1 O8 111.00(15) 3 1_656 ?
O7 Tb1 O8 52.28(14) 1_656 1_656 ?
O7 Tb1 O9 79.42(14) 1_656 . ?
O5 Tb1 O7 96.90(15) . 1_656 ?
O5 Tb1 O7 69.58(16) . 3 ?
O5 Tb1 C34 91.95(18) . 1_656 ?
O5 Tb1 O8 79.86(18) . 1_656 ?
O5 Tb1 O1 77.08(18) . . ?
O5 Tb1 O2 146.83(18) . 3_556 ?
O5 Tb1 O3 94.38(17) . 3_455 ?
O5 Tb1 O9 139.70(17) . . ?
O8 Tb1 C34 26.00(16) 1_656 1_656 ?
O1 Tb1 O7 134.99(16) . 1_656 ?
O1 Tb1 O7 140.20(16) . 3 ?
O1 Tb1 C34 108.12(18) . 1_656 ?
O1 Tb1 O8 82.96(16) . 1_656 ?
O1 Tb1 O9 132.68(17) . . ?
O2 Tb1 O7 82.63(15) 3_556 1_656 ?
O2 Tb1 O7 139.01(15) 3_556 3 ?
O2 Tb1 C34 72.70(18) 3_556 1_656 ?
O2 Tb1 O8 73.72(17) 3_556 1_656 ?
O2 Tb1 O1 80.07(17) 3_556 . ?
O2 Tb1 O9 73.07(16) 3_556 . ?
O3 Tb1 O7 147.66(15) 3_455 1_656 ?
O3 Tb1 O7 84.25(15) 3_455 3 ?
O3 Tb1 C34 172.59(17) 3_455 1_656 ?
O3 Tb1 O8 160.05(15) 3_455 1_656 ?
O3 Tb1 O1 77.12(17) 3_455 . ?
O3 Tb1 O2 103.63(17) 3_455 3_556 ?
O3 Tb1 O9 72.48(15) 3_455 . ?
O9 Tb1 O7 71.26(15) . 3 ?
O9 Tb1 C34 100.18(16) . 1_656 ?
O9 Tb1 O8 123.73(15) . 1_656 ?
C1 O1 Tb1 144.9(4) . . ?
C1 O2 Tb1 146.9(4) . 3_556 ?
C9 N1 C5 124.6(5) . . ?
C8 N1 C5 126.7(6) . . ?
C8 N1 C9 108.7(5) . . ?
O1 C1 O2 126.0(6) . . ?
O1 C1 C2 116.9(5) . . ?
O2 C1 C2 117.1(6) . . ?
C7 C2 C1 119.4(6) . . ?
C3 C2 C1 120.8(6) . . ?
C3 C2 C7 119.8(6) . . ?
C6 C5 N1 118.4(6) . . ?
C4 C5 N1 119.9(6) . . ?
C4 C5 C6 121.7(6) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.2(6) . . ?
C6 C7 H7 119.9 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(6) . . ?
C4 C3 H3 120.1 . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 119.0(6) . . ?
C7 C6 H6 120.5 . . ?
N1 C9 H9 126.3 . . ?
C10 C9 N1 107.3(6) . . ?
C10 C9 H9 126.3 . . ?
C5 C4 C3 119.5(6) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C17 O3 Tb1 145.3(4) . 3_455 ?
Tb1 O9 H9A 110.4 . . ?
Tb1 O9 H9B 110.2 . . ?
H9A O9 H9B 108.6 . . ?
C8 N2 C11 125.7(6) . . ?
C8 N2 C10 108.9(5) . . ?
C10 N2 C11 125.2(5) . . ?
O3 C17 C14 115.7(5) . . ?
O4 C17 O3 125.0(6) . . ?
O4 C17 C14 119.3(5) . . ?
C15 C14 C17 120.3(6) . . ?
C13 C14 C17 120.5(6) . . ?
C13 C14 C15 119.1(6) . . ?
C12 C11 N2 119.2(6) . . ?
C16 C11 N2 118.7(6) . . ?
C16 C11 C12 122.1(6) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.1(6) . . ?
C16 C15 H15 119.4 . . ?
C14 C13 H13 119.9 . . ?
C14 C13 C12 120.2(6) . . ?
C12 C13 H13 119.9 . . ?
C11 C12 C13 118.7(6) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
N1 C8 H8 125.9 . . ?
N2 C8 N1 108.2(6) . . ?
N2 C8 H8 125.9 . . ?
C11 C16 C15 118.6(6) . . ?
C11 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C9 C10 N2 106.8(6) . . ?
C9 C10 H10 126.6 . . ?
N2 C10 H10 126.6 . . ?
H10A O10 H10B 109.5 . . ?

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
O7 C34 O8 Tb1 16.6(6) . . . 1_454 ?
N3 C22 C21 C20 174.9(7) . . . . ?
N3 C22 C23 C24 -175.0(6) . . . . ?
C31 C30 C29 C28 -0.9(11) . . . . ?
C31 C32 C33 C28 0.0(10) . . . . ?
C31 C34 O8 Tb1 -160.4(5) . . . 1_454 ?
C24 C19 C20 C21 0.7(11) . . . . ?
C24 C19 C18 O5 -1.6(10) . . . . ?
C24 C19 C18 O6 177.2(7) . . . . ?
N4 C28 C33 C32 -173.1(6) . . . . ?
N4 C28 C29 C30 173.6(7) . . . . ?
N4 C27 C26 N3 0.6(9) . . . . ?
C28 N4 C25 N3 175.5(6) . . . . ?
C28 N4 C27 C26 -175.7(7) . . . . ?
C19 C24 C23 C22 -1.6(11) . . . . ?
C30 C31 C32 C33 -4.4(10) . . . . ?
C30 C31 C34 O7 174.5(6) . . . . ?
C30 C31 C34 O8 -8.5(10) . . . . ?
C30 C31 C34 Tb1 -108.4(14) . . . 1_454 ?
C22 N3 C25 N4 179.9(6) . . . . ?
C22 N3 C26 C27 179.7(7) . . . . ?
C22 C21 C20 C19 1.7(12) . . . . ?
C32 C31 C30 C29 4.8(10) . . . . ?
C32 C31 C34 O7 -5.5(9) . . . . ?
C32 C31 C34 O8 171.5(6) . . . . ?
C32 C31 C34 Tb1 71.5(16) . . . 1_454 ?
C25 N3 C22 C21 144.0(8) . . . . ?
C25 N3 C22 C23 -36.8(11) . . . . ?
C25 N3 C26 C27 -0.4(9) . . . . ?
C25 N4 C28 C33 -10.3(10) . . . . ?
C25 N4 C28 C29 172.5(7) . . . . ?
C25 N4 C27 C26 -0.6(9) . . . . ?
C33 C28 C29 C30 -3.6(11) . . . . ?
C21 C22 C23 C24 4.2(11) . . . . ?
C20 C19 C18 O5 176.9(7) . . . . ?
C20 C19 C18 O6 -4.3(10) . . . . ?
C18 C19 C20 C21 -177.8(7) . . . . ?
C34 C31 C30 C29 -175.3(6) . . . . ?
C34 C31 C32 C33 175.7(6) . . . . ?
C27 N4 C28 C33 164.0(7) . . . . ?
C27 N4 C28 C29 -13.2(11) . . . . ?
C27 N4 C25 N3 0.3(8) . . . . ?
C26 N3 C22 C21 -36.2(10) . . . . ?
C26 N3 C22 C23 143.0(8) . . . . ?
C26 N3 C25 N4 0.1(9) . . . . ?
C29 C28 C33 C32 4.0(10) . . . . ?
C23 C24 C19 C20 -0.8(11) . . . . ?
C23 C24 C19 C18 177.7(7) . . . . ?
C23 C22 C21 C20 -4.2(11) . . . . ?
Tb1 O7 C34 C31 -75.2(8) 3 . . . ?
Tb1 O7 C34 C31 159.8(5) 1_454 . . . ?
Tb1 O7 C34 O8 -17.2(6) 1_454 . . . ?
Tb1 O7 C34 O8 107.7(7) 3 . . . ?
Tb1 O7 C34 Tb1 124.9(6) 3 . . 1_454 ?
Tb1 O5 C18 O6 78.0(16) . . . . ?
Tb1 O5 C18 C19 -103.3(14) . . . . ?
Tb1 O1 C1 O2 -22.0(12) . . . . ?
Tb1 O1 C1 C2 155.6(6) . . . . ?
Tb1 O2 C1 O1 -91.5(9) 3_556 . . . ?
Tb1 O2 C1 C2 90.9(8) 3_556 . . . ?
Tb1 O3 C17 O4 -5.5(13) 3_455 . . . ?
Tb1 O3 C17 C14 174.6(5) 3_455 . . . ?
O1 C1 C2 C7 30.6(9) . . . . ?
O1 C1 C2 C3 -147.7(6) . . . . ?
O2 C1 C2 C7 -151.6(7) . . . . ?
O2 C1 C2 C3 30.1(9) . . . . ?
N1 C5 C6 C7 174.8(7) . . . . ?
N1 C5 C4 C3 -176.0(6) . . . . ?
N1 C9 C10 N2 -0.1(8) . . . . ?
C1 C2 C7 C6 -179.5(7) . . . . ?
C1 C2 C3 C4 178.1(6) . . . . ?
C2 C7 C6 C5 2.1(11) . . . . ?
C2 C3 C4 C5 0.5(11) . . . . ?
C5 N1 C9 C10 176.3(6) . . . . ?
C5 N1 C8 N2 -175.3(6) . . . . ?
C7 C2 C3 C4 -0.1(11) . . . . ?
C3 C2 C7 C6 -1.2(11) . . . . ?
C6 C5 C4 C3 0.4(11) . . . . ?
C9 N1 C5 C6 -134.7(7) . . . . ?
C9 N1 C5 C4 41.8(10) . . . . ?
C9 N1 C8 N2 2.3(8) . . . . ?
C4 C5 C6 C7 -1.7(11) . . . . ?
O3 C17 C14 C15 4.5(9) . . . . ?
O3 C17 C14 C13 -172.4(6) . . . . ?
O4 C17 C14 C15 -175.4(6) . . . . ?
O4 C17 C14 C13 7.7(10) . . . . ?
N2 C11 C12 C13 177.5(6) . . . . ?
N2 C11 C16 C15 -178.0(6) . . . . ?
C17 C14 C15 C16 -179.5(7) . . . . ?
C17 C14 C13 C12 178.9(6) . . . . ?
C14 C15 C16 C11 0.8(11) . . . . ?
C14 C13 C12 C11 0.2(11) . . . . ?
C11 N2 C8 N1 173.1(6) . . . . ?
C11 N2 C10 C9 -174.0(6) . . . . ?
C15 C14 C13 C12 2.0(11) . . . . ?
C13 C14 C15 C16 -2.5(11) . . . . ?
C12 C11 C16 C15 1.5(11) . . . . ?
C8 N1 C5 C6 42.5(10) . . . . ?
C8 N1 C5 C4 -141.0(8) . . . . ?
C8 N1 C9 C10 -1.3(9) . . . . ?
C8 N2 C11 C12 145.0(7) . . . . ?
C8 N2 C11 C16 -35.5(10) . . . . ?
C8 N2 C10 C9 1.5(9) . . . . ?
C16 C11 C12 C13 -2.0(11) . . . . ?
C10 N2 C11 C12 -40.3(10) . . . . ?
C10 N2 C11 C16 139.2(8) . . . . ?
C10 N2 C8 N1 -2.3(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 'Hydrothermal synthesis method'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_c2cc
_audit_block_doi                 10.5517/cc13t0pm
_database_code_depnum_ccdc_archive 'CCDC 1036940'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2015-12-30 downloaded from the CCDC.
;
_audit_creation_date             2015-11-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C34 H26 N4 O10 Tb, Br'
_chemical_formula_sum            'C34 H26 Br N4 O10 Tb'
_chemical_formula_weight         889.42
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.6157(17)
_cell_length_b                   9.9206(7)
_cell_length_c                   27.2126(17)
_cell_angle_alpha                90
_cell_angle_beta                 96.510(4)
_cell_angle_gamma                90
_cell_volume                     6334.3(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2563
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.841
_cell_measurement_theta_min      2.166
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.563
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0887 before and 0.0551 after correction.
The Ratio of minimum to maximum transmission is 0.7587.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            16164
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.295
_diffrn_reflns_theta_min         1.506
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3926
_reflns_number_total             5739
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         5739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      0.999
_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)+(0.0128P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0734
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Rotating group:
 O9(H9A)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C29(H29), C30(H30), C32(H32), C33(H33)
;
_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
Tb0A Tb 0.5000 0.44882(3) 0.7500 0.01873(10) Uani 1 2 d S T P . .
Tb1 Tb 0.0000 0.55620(3) 0.2500 0.01813(10) Uani 1 2 d S T P . .
O1 O -0.01248(15) 0.6574(3) 0.33013(11) 0.0267(9) Uani 1 1 d . . . . .
O2 O -0.06601(16) 0.5324(4) 0.37494(12) 0.0419(11) Uani 1 1 d . . . . .
O3 O 0.43313(14) 0.5839(4) 0.70135(11) 0.0270(9) Uani 1 1 d . . . . .
O4 O 0.42799(15) 0.7889(4) 0.73421(12) 0.0294(9) Uani 1 1 d . . . . .
O5 O 0.04502(15) 0.4144(3) 0.31314(11) 0.0264(9) Uani 1 1 d . . . . .
O6 O 0.00655(15) 0.2091(4) 0.31129(12) 0.0292(9) Uani 1 1 d . . . . .
O7 O 0.40471(15) 0.3485(4) 0.75216(12) 0.0295(9) Uani 1 1 d . . . . .
O8 O 0.34496(15) 0.5012(4) 0.77861(12) 0.0352(10) Uani 1 1 d . . . . .
O9 O -0.08058(17) 0.4391(4) 0.28021(15) 0.0297(10) Uani 1 1 d . . . . .
H9A H -0.0755 0.3520 0.2789 0.045 Uiso 1 1 d GR . . . .
O10 O 0.5458(2) 0.5662(5) 0.68684(15) 0.0306(10) Uani 1 1 d . . . . .
N1 N 0.11160(19) 0.7449(4) 0.55011(14) 0.0245(11) Uani 1 1 d . . . . .
N2 N 0.1853(2) 0.7550(4) 0.60529(15) 0.0270(11) Uani 1 1 d . . . . .
N3 N 0.13567(18) 0.2065(4) 0.52926(14) 0.0265(11) Uani 1 1 d . . . . .
N4 N 0.1846(2) 0.2291(5) 0.60053(15) 0.0310(12) Uani 1 1 d . . . . .
C1 C -0.0269(2) 0.6136(5) 0.37030(18) 0.0249(13) Uani 1 1 d . . . . .
C2 C 0.0083(2) 0.6614(5) 0.41755(17) 0.0225(12) Uani 1 1 d . . . . .
C3 C -0.0112(2) 0.6396(5) 0.46308(17) 0.0276(13) Uani 1 1 d . . . . .
H3 H -0.0473 0.6032 0.4643 0.033 Uiso 1 1 calc R . . . .
C4 C 0.0220(2) 0.6709(5) 0.50635(18) 0.0302(14) Uani 1 1 d . . . . .
H4 H 0.0080 0.6585 0.5367 0.036 Uiso 1 1 calc R . . . .
C5 C 0.0763(2) 0.7212(5) 0.50437(18) 0.0237(13) Uani 1 1 d . . . . .
C6 C 0.0961(2) 0.7482(6) 0.4598(2) 0.0314(14) Uani 1 1 d . . . . .
H6 H 0.1319 0.7861 0.4586 0.038 Uiso 1 1 calc R . . . .
C7 C 0.0615(3) 0.7179(5) 0.4167(2) 0.0330(15) Uani 1 1 d . . . . .
H7 H 0.0745 0.7361 0.3864 0.040 Uiso 1 1 calc R . . . .
C8 C 0.1684(2) 0.7280(5) 0.5580(2) 0.0284(14) Uani 1 1 d . . . . .
H8 H 0.1918 0.7018 0.5345 0.034 Uiso 1 1 calc R . . . .
C9 C 0.0928(2) 0.7835(6) 0.59430(18) 0.0323(14) Uani 1 1 d . . . . .
H9 H 0.0553 0.8013 0.5995 0.039 Uiso 1 1 calc R . . . .
C10 C 0.1382(2) 0.7907(6) 0.62816(19) 0.0350(15) Uani 1 1 d . . . . .
H10 H 0.1381 0.8151 0.6611 0.042 Uiso 1 1 calc R . . . .
C11 C 0.2427(2) 0.7438(6) 0.62811(19) 0.0272(14) Uani 1 1 d . . . . .
C12 C 0.2619(2) 0.8334(6) 0.66586(19) 0.0352(15) Uani 1 1 d . . . . .
H12 H 0.2383 0.9020 0.6747 0.042 Uiso 1 1 calc R . . . .
C13 C 0.3158(2) 0.8196(6) 0.68985(18) 0.0294(14) Uani 1 1 d . . . . .
H13 H 0.3293 0.8817 0.7140 0.035 Uiso 1 1 calc R . . . .
C14 C 0.3504(2) 0.7136(5) 0.67838(18) 0.0237(13) Uani 1 1 d . . . . .
C15 C 0.3308(2) 0.6255(5) 0.64052(17) 0.0253(13) Uani 1 1 d . . . . .
H15 H 0.3538 0.5549 0.6323 0.030 Uiso 1 1 calc R . . . .
C16 C 0.2776(2) 0.6425(5) 0.61530(18) 0.0293(13) Uani 1 1 d . . . . .
H16 H 0.2652 0.5848 0.5893 0.035 Uiso 1 1 calc R . . . .
C17 C 0.4085(2) 0.6950(6) 0.70668(17) 0.0222(12) Uani 1 1 d . . . . .
C18 C 0.0376(2) 0.3019(6) 0.33137(17) 0.0206(11) Uani 1 1 d . . . . .
C19 C 0.0665(2) 0.2728(5) 0.38225(17) 0.0211(12) Uani 1 1 d . . . . .
C20 C 0.0634(2) 0.1470(5) 0.40326(17) 0.0282(13) Uani 1 1 d . . . . .
H20 H 0.0446 0.0775 0.3852 0.034 Uiso 1 1 calc R . . . .
C21 C 0.0883(2) 0.1231(6) 0.45156(18) 0.0305(14) Uani 1 1 d . . . . .
H21 H 0.0866 0.0379 0.4656 0.037 Uiso 1 1 calc R . . . .
C22 C 0.1154(2) 0.2271(5) 0.47809(18) 0.0261(13) Uani 1 1 d . . . . .
C23 C 0.1201(2) 0.3530(5) 0.45757(17) 0.0254(13) Uani 1 1 d . . . . .
H23 H 0.1389 0.4222 0.4758 0.030 Uiso 1 1 calc R . . . .
C24 C 0.0961(2) 0.3749(5) 0.40910(17) 0.0254(13) Uani 1 1 d . . . . .
H24 H 0.0999 0.4587 0.3945 0.031 Uiso 1 1 calc R . . . .
C25 C 0.1801(2) 0.2691(6) 0.55371(18) 0.0302(14) Uani 1 1 d . . . . .
H25 H 0.2039 0.3304 0.5403 0.036 Uiso 1 1 calc R . . . .
C26 C 0.1117(2) 0.1229(6) 0.56191(19) 0.0363(15) Uani 1 1 d . . . . .
H26 H 0.0804 0.0668 0.5546 0.044 Uiso 1 1 calc R . . . .
C27 C 0.1426(3) 0.1385(6) 0.60624(19) 0.0409(16) Uani 1 1 d . . . . .
H27 H 0.1364 0.0952 0.6355 0.049 Uiso 1 1 calc R . . . .
C28 C 0.2276(2) 0.2726(6) 0.64036(19) 0.0281(14) Uani 1 1 d . . . . .
C29 C 0.2785(2) 0.2038(6) 0.6463(2) 0.0398(16) Uani 1 1 d . . . . .
H29 H 0.2855 0.1327 0.6255 0.048 Uiso 1 1 calc R . . . .
C30 C 0.3192(3) 0.2442(6) 0.6845(2) 0.0371(16) Uani 1 1 d . . . . .
H30 H 0.3533 0.1968 0.6905 0.044 Uiso 1 1 calc R . . . .
C31 C 0.3094(2) 0.3542(5) 0.71337(18) 0.0242(12) Uani 1 1 d . . . . .
C32 C 0.2568(2) 0.4190(6) 0.70677(18) 0.0360(15) Uani 1 1 d . . . . .
H32 H 0.2498 0.4910 0.7271 0.043 Uiso 1 1 calc R . . . .
C33 C 0.2147(2) 0.3773(6) 0.66998(19) 0.0374(15) Uani 1 1 d . . . . .
H33 H 0.1792 0.4189 0.6657 0.045 Uiso 1 1 calc R . . . .
C34 C 0.3563(2) 0.4052(6) 0.75105(17) 0.0258(13) Uani 1 1 d . . . . .
Br1 Br 0.25600(3) 0.52010(6) 0.48603(2) 0.04326(17) Uani 1 1 d . . . . .
H10A H 0.577(2) 0.566(6) 0.6940(19) 0.03(2) Uiso 1 1 d . . . . .
H10B H 0.537(3) 0.637(6) 0.682(2) 0.04(2) Uiso 1 1 d . . . . .
H9B H -0.079(2) 0.451(6) 0.3066(18) 0.04(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb0A O3 2.360(3) 2_656 ?
Tb0A O3 2.360(3) . ?
Tb0A O6 2.281(3) 8_556 ?
Tb0A O6 2.281(3) 7_556 ?
Tb0A O7 2.467(3) 2_656 ?
Tb0A O7 2.467(3) . ?
Tb0A O10 2.429(4) . ?
Tb0A O10 2.429(4) 2_656 ?
Tb1 O1 2.449(3) . ?
Tb1 O1 2.449(3) 2 ?
Tb1 O4 2.296(4) 7_566 ?
Tb1 O4 2.296(3) 8_465 ?
Tb1 O5 2.377(3) . ?
Tb1 O5 2.377(3) 2 ?
Tb1 O9 2.450(4) 2 ?
Tb1 O9 2.450(4) . ?
O1 C1 1.259(6) . ?
O2 C1 1.243(6) . ?
O3 C17 1.262(6) . ?
O4 Tb1 2.296(3) 7_566 ?
O4 C17 1.250(6) . ?
O5 C18 1.241(6) . ?
O6 Tb0A 2.281(3) 7_556 ?
O6 C18 1.262(6) . ?
O7 C34 1.270(6) . ?
O8 C34 1.260(6) . ?
O9 H9A 0.8740 . ?
O9 H9B 0.72(5) . ?
O10 H10A 0.75(5) . ?
O10 H10B 0.74(6) . ?
N1 C5 1.437(6) . ?
N1 C8 1.344(6) . ?
N1 C9 1.382(6) . ?
N2 C8 1.330(6) . ?
N2 C10 1.381(6) . ?
N2 C11 1.431(6) . ?
N3 C22 1.435(6) . ?
N3 C25 1.331(6) . ?
N3 C26 1.382(6) . ?
N4 C25 1.327(6) . ?
N4 C27 1.360(7) . ?
N4 C28 1.464(6) . ?
C1 C2 1.525(6) . ?
C2 C3 1.386(6) . ?
C2 C7 1.379(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(7) . ?
C5 C6 1.374(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(7) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.333(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.394(7) . ?
C11 C16 1.370(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.369(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.389(7) . ?
C14 C15 1.390(6) . ?
C14 C17 1.507(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(6) . ?
C16 H16 0.9300 . ?
C18 C19 1.500(7) . ?
C19 C20 1.378(7) . ?
C19 C24 1.391(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.398(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.376(7) . ?
C22 C23 1.378(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.392(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.346(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.377(7) . ?
C28 C33 1.370(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.391(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.380(7) . ?
C31 C32 1.391(7) . ?
C31 C34 1.510(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.392(7) . ?
C33 H33 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Tb0A O3 110.81(17) . 2_656 ?
O3 Tb0A O7 71.83(12) . . ?
O3 Tb0A O7 140.34(11) 2_656 . ?
O3 Tb0A O7 140.34(11) . 2_656 ?
O3 Tb0A O7 71.82(12) 2_656 2_656 ?
O3 Tb0A O10 69.78(15) 2_656 2_656 ?
O3 Tb0A O10 78.55(14) 2_656 . ?
O3 Tb0A O10 78.55(13) . 2_656 ?
O3 Tb0A O10 69.78(15) . . ?
O6 Tb0A O3 89.67(12) 8_556 2_656 ?
O6 Tb0A O3 89.67(12) 7_556 . ?
O6 Tb0A O3 141.81(13) 8_556 . ?
O6 Tb0A O3 141.81(13) 7_556 2_656 ?
O6 Tb0A O6 93.21(17) 7_556 8_556 ?
O6 Tb0A O7 72.06(12) 7_556 2_656 ?
O6 Tb0A O7 72.06(12) 8_556 . ?
O6 Tb0A O7 75.75(12) 7_556 . ?
O6 Tb0A O7 75.75(12) 8_556 2_656 ?
O6 Tb0A O10 79.08(14) 8_556 2_656 ?
O6 Tb0A O10 147.97(16) 7_556 2_656 ?
O6 Tb0A O10 147.97(16) 8_556 . ?
O6 Tb0A O10 79.08(14) 7_556 . ?
O7 Tb0A O7 132.43(17) . 2_656 ?
O10 Tb0A O7 133.68(14) . . ?
O10 Tb0A O7 72.29(15) 2_656 . ?
O10 Tb0A O7 133.68(14) 2_656 2_656 ?
O10 Tb0A O7 72.29(15) . 2_656 ?
O10 Tb0A O10 122.7(2) 2_656 . ?
O1 Tb1 O1 131.58(15) . 2 ?
O1 Tb1 O9 132.05(12) 2 . ?
O1 Tb1 O9 73.68(13) . . ?
O1 Tb1 O9 132.05(12) . 2 ?
O1 Tb1 O9 73.68(13) 2 2 ?
O4 Tb1 O1 74.39(11) 7_566 2 ?
O4 Tb1 O1 74.39(11) 8_465 . ?
O4 Tb1 O1 73.76(12) 8_465 2 ?
O4 Tb1 O1 73.75(12) 7_566 . ?
O4 Tb1 O4 95.98(18) 7_566 8_465 ?
O4 Tb1 O5 89.99(12) 8_465 2 ?
O4 Tb1 O5 142.43(12) 8_465 . ?
O4 Tb1 O5 89.99(12) 7_566 . ?
O4 Tb1 O5 142.44(12) 7_566 2 ?
O4 Tb1 O9 78.06(13) 8_465 . ?
O4 Tb1 O9 147.30(13) 7_566 . ?
O4 Tb1 O9 78.06(13) 7_566 2 ?
O4 Tb1 O9 147.30(13) 8_465 2 ?
O5 Tb1 O1 71.83(11) . . ?
O5 Tb1 O1 142.89(12) 2 . ?
O5 Tb1 O1 142.89(12) . 2 ?
O5 Tb1 O1 71.83(11) 2 2 ?
O5 Tb1 O5 107.39(16) . 2 ?
O5 Tb1 O9 70.19(13) 2 . ?
O5 Tb1 O9 77.14(13) 2 2 ?
O5 Tb1 O9 70.19(13) . 2 ?
O5 Tb1 O9 77.14(13) . . ?
O9 Tb1 O9 123.40(19) 2 . ?
C1 O1 Tb1 134.7(3) . . ?
C17 O3 Tb0A 136.0(3) . . ?
C17 O4 Tb1 145.6(3) . 7_566 ?
C18 O5 Tb1 138.5(3) . . ?
C18 O6 Tb0A 143.7(3) . 7_556 ?
C34 O7 Tb0A 129.9(3) . . ?
Tb1 O9 H9A 109.8 . . ?
Tb1 O9 H9B 107(5) . . ?
H9A O9 H9B 102.5 . . ?
Tb0A O10 H10A 109(4) . . ?
Tb0A O10 H10B 116(5) . . ?
H10A O10 H10B 107(7) . . ?
C8 N1 C5 126.0(5) . . ?
C8 N1 C9 107.9(4) . . ?
C9 N1 C5 126.0(5) . . ?
C8 N2 C10 108.6(5) . . ?
C8 N2 C11 124.8(5) . . ?
C10 N2 C11 126.6(4) . . ?
C25 N3 C22 125.1(5) . . ?
C25 N3 C26 108.4(4) . . ?
C26 N3 C22 126.4(5) . . ?
C25 N4 C27 109.2(5) . . ?
C25 N4 C28 126.5(5) . . ?
C27 N4 C28 124.3(4) . . ?
O1 C1 C2 116.8(5) . . ?
O2 C1 O1 126.1(5) . . ?
O2 C1 C2 117.1(5) . . ?
C3 C2 C1 120.1(5) . . ?
C7 C2 C1 121.5(5) . . ?
C7 C2 C3 118.3(5) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(5) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.3(5) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 N1 118.3(5) . . ?
C6 C5 N1 120.8(5) . . ?
C6 C5 C4 120.9(5) . . ?
C5 C6 H6 120.7 . . ?
C5 C6 C7 118.6(5) . . ?
C7 C6 H6 120.7 . . ?
C2 C7 C6 121.8(5) . . ?
C2 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
N1 C8 H8 125.8 . . ?
N2 C8 N1 108.3(5) . . ?
N2 C8 H8 125.8 . . ?
N1 C9 H9 126.1 . . ?
C10 C9 N1 107.7(5) . . ?
C10 C9 H9 126.1 . . ?
N2 C10 H10 126.3 . . ?
C9 C10 N2 107.5(5) . . ?
C9 C10 H10 126.3 . . ?
C12 C11 N2 118.9(5) . . ?
C16 C11 N2 121.0(5) . . ?
C16 C11 C12 120.0(5) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.7(5) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(5) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 119.2(5) . . ?
C13 C14 C17 120.2(5) . . ?
C15 C14 C17 120.7(5) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.3(5) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 H16 119.8 . . ?
C15 C16 C11 120.4(5) . . ?
C15 C16 H16 119.8 . . ?
O3 C17 C14 116.9(5) . . ?
O4 C17 O3 125.3(5) . . ?
O4 C17 C14 117.8(5) . . ?
O5 C18 O6 125.7(4) . . ?
O5 C18 C19 118.2(5) . . ?
O6 C18 C19 116.1(5) . . ?
C20 C19 C18 121.2(5) . . ?
C20 C19 C24 119.2(4) . . ?
C24 C19 C18 119.6(4) . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.5(5) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.1(5) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 N3 119.1(5) . . ?
C21 C22 C23 121.4(4) . . ?
C23 C22 N3 119.3(5) . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 118.9(5) . . ?
C24 C23 H23 120.6 . . ?
C19 C24 C23 120.7(5) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
N3 C25 H25 125.9 . . ?
N4 C25 N3 108.2(5) . . ?
N4 C25 H25 125.9 . . ?
N3 C26 H26 126.6 . . ?
C27 C26 N3 106.7(5) . . ?
C27 C26 H26 126.6 . . ?
N4 C27 H27 126.2 . . ?
C26 C27 N4 107.5(5) . . ?
C26 C27 H27 126.2 . . ?
C29 C28 N4 117.7(5) . . ?
C33 C28 N4 118.5(5) . . ?
C33 C28 C29 123.8(5) . . ?
C28 C29 H29 121.1 . . ?
C28 C29 C30 117.7(6) . . ?
C30 C29 H29 121.1 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(6) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C32 119.9(5) . . ?
C30 C31 C34 119.6(5) . . ?
C32 C31 C34 120.6(5) . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(5) . . ?
C33 C32 H32 119.7 . . ?
C28 C33 C32 117.4(5) . . ?
C28 C33 H33 121.3 . . ?
C32 C33 H33 121.3 . . ?
O7 C34 C31 117.2(5) . . ?
O8 C34 O7 124.9(5) . . ?
O8 C34 C31 117.9(5) . . ?

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
Tb0A O3 C17 O4 27.1(8) . . . . ?
Tb0A O3 C17 C14 -151.3(3) . . . . ?
Tb0A O6 C18 O5 72.6(8) 7_556 . . . ?
Tb0A O6 C18 C19 -109.1(5) 7_556 . . . ?
Tb0A O7 C34 O8 -50.4(7) . . . . ?
Tb0A O7 C34 C31 128.8(4) . . . . ?
Tb1 O1 C1 O2 -42.5(8) . . . . ?
Tb1 O1 C1 C2 135.5(4) . . . . ?
Tb1 O4 C17 O3 62.8(8) 7_566 . . . ?
Tb1 O4 C17 C14 -118.8(5) 7_566 . . . ?
Tb1 O5 C18 O6 18.8(8) . . . . ?
Tb1 O5 C18 C19 -159.4(3) . . . . ?
O1 C1 C2 C3 167.4(5) . . . . ?
O1 C1 C2 C7 -17.4(7) . . . . ?
O2 C1 C2 C3 -14.4(7) . . . . ?
O2 C1 C2 C7 160.8(5) . . . . ?
O5 C18 C19 C20 -175.3(5) . . . . ?
O5 C18 C19 C24 5.7(7) . . . . ?
O6 C18 C19 C20 6.2(7) . . . . ?
O6 C18 C19 C24 -172.7(4) . . . . ?
N1 C5 C6 C7 177.1(5) . . . . ?
N1 C9 C10 N2 -0.7(6) . . . . ?
N2 C11 C12 C13 176.6(5) . . . . ?
N2 C11 C16 C15 -174.1(5) . . . . ?
N3 C22 C23 C24 -174.7(5) . . . . ?
N3 C26 C27 N4 -0.3(7) . . . . ?
N4 C28 C29 C30 -179.4(5) . . . . ?
N4 C28 C33 C32 -178.4(5) . . . . ?
C1 C2 C3 C4 174.1(5) . . . . ?
C1 C2 C7 C6 -173.0(5) . . . . ?
C2 C3 C4 C5 -2.0(8) . . . . ?
C3 C2 C7 C6 2.3(8) . . . . ?
C3 C4 C5 N1 -176.0(5) . . . . ?
C3 C4 C5 C6 4.2(8) . . . . ?
C4 C5 C6 C7 -3.1(8) . . . . ?
C5 N1 C8 N2 -177.6(5) . . . . ?
C5 N1 C9 C10 178.0(5) . . . . ?
C5 C6 C7 C2 -0.2(9) . . . . ?
C7 C2 C3 C4 -1.2(8) . . . . ?
C8 N1 C5 C4 144.9(5) . . . . ?
C8 N1 C5 C6 -35.3(8) . . . . ?
C8 N1 C9 C10 0.5(6) . . . . ?
C8 N2 C10 C9 0.6(7) . . . . ?
C8 N2 C11 C12 146.8(5) . . . . ?
C8 N2 C11 C16 -36.8(8) . . . . ?
C9 N1 C5 C4 -32.1(8) . . . . ?
C9 N1 C5 C6 147.7(5) . . . . ?
C9 N1 C8 N2 -0.2(6) . . . . ?
C10 N2 C8 N1 -0.2(6) . . . . ?
C10 N2 C11 C12 -35.4(8) . . . . ?
C10 N2 C11 C16 140.9(6) . . . . ?
C11 N2 C8 N1 177.9(5) . . . . ?
C11 N2 C10 C9 -177.5(5) . . . . ?
C11 C12 C13 C14 -3.0(8) . . . . ?
C12 C11 C16 C15 2.2(8) . . . . ?
C12 C13 C14 C15 3.3(8) . . . . ?
C12 C13 C14 C17 -176.9(5) . . . . ?
C13 C14 C15 C16 -0.8(8) . . . . ?
C13 C14 C17 O3 166.6(5) . . . . ?
C13 C14 C17 O4 -11.9(7) . . . . ?
C14 C15 C16 C11 -1.9(8) . . . . ?
C15 C14 C17 O3 -13.5(7) . . . . ?
C15 C14 C17 O4 167.9(4) . . . . ?
C16 C11 C12 C13 0.2(8) . . . . ?
C17 C14 C15 C16 179.4(5) . . . . ?
C18 C19 C20 C21 -177.1(5) . . . . ?
C18 C19 C24 C23 175.8(5) . . . . ?
C19 C20 C21 C22 0.7(8) . . . . ?
C20 C19 C24 C23 -3.2(8) . . . . ?
C20 C21 C22 N3 173.5(5) . . . . ?
C20 C21 C22 C23 -2.1(8) . . . . ?
C21 C22 C23 C24 0.8(8) . . . . ?
C22 N3 C25 N4 177.3(5) . . . . ?
C22 N3 C26 C27 -177.3(5) . . . . ?
C22 C23 C24 C19 1.9(8) . . . . ?
C24 C19 C20 C21 1.9(8) . . . . ?
C25 N3 C22 C21 151.2(5) . . . . ?
C25 N3 C22 C23 -33.1(8) . . . . ?
C25 N3 C26 C27 0.6(7) . . . . ?
C25 N4 C27 C26 -0.1(7) . . . . ?
C25 N4 C28 C29 -86.6(7) . . . . ?
C25 N4 C28 C33 94.4(7) . . . . ?
C26 N3 C22 C21 -31.2(8) . . . . ?
C26 N3 C22 C23 144.5(6) . . . . ?
C26 N3 C25 N4 -0.6(6) . . . . ?
C27 N4 C25 N3 0.4(7) . . . . ?
C27 N4 C28 C29 92.8(7) . . . . ?
C27 N4 C28 C33 -86.1(7) . . . . ?
C28 N4 C25 N3 179.9(5) . . . . ?
C28 N4 C27 C26 -179.6(5) . . . . ?
C28 C29 C30 C31 -3.3(9) . . . . ?
C29 C28 C33 C32 2.8(9) . . . . ?
C29 C30 C31 C32 4.8(8) . . . . ?
C29 C30 C31 C34 -173.7(5) . . . . ?
C30 C31 C32 C33 -2.4(8) . . . . ?
C30 C31 C34 O7 4.4(7) . . . . ?
C30 C31 C34 O8 -176.3(5) . . . . ?
C31 C32 C33 C28 -1.3(8) . . . . ?
C32 C31 C34 O7 -174.0(5) . . . . ?
C32 C31 C34 O8 5.3(7) . . . . ?
C33 C28 C29 C30 -0.5(9) . . . . ?
C34 C31 C32 C33 176.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 'Hydrothermal synthesis method'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_xc_7
_audit_block_doi                 10.5517/cc13t0qn
_database_code_depnum_ccdc_archive 'CCDC 1036941'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2015-12-30 downloaded from the CCDC.
;
_audit_creation_date             2015-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H24 Gd N4 O9, Cl, H2 O'
_chemical_formula_sum            'C34 H26 Cl Gd N4 O10'
_chemical_formula_weight         843.29
_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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.8072(6)
_cell_length_b                   20.3895(18)
_cell_length_c                   18.0976(18)
_cell_angle_alpha                90
_cell_angle_beta                 110.985(7)
_cell_angle_gamma                90
_cell_volume                     3034.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2664
_cell_measurement_temperature    295.06(10)
_cell_measurement_theta_max      26.5720
_cell_measurement_theta_min      3.7070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.345
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1676
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Hydrothermal synthesis method'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0983
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13131
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         3.416
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.06(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -15.00   12.60   1.2000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1479  -99.0000  -60.0000 23

#__ type_ start__ end____ width___ exp.time_
  2 omega  -16.00   20.00   1.2000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1479  -99.0000 -150.0000 30

#__ type_ start__ end____ width___ exp.time_
  3 omega  -43.00   65.00   1.2000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  -19.0000  120.0000 90

#__ type_ start__ end____ width___ exp.time_
  4 omega   44.00   96.80   1.2000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  178.0000 -180.0000 44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0084522000
_diffrn_orient_matrix_UB_12      -0.0280499000
_diffrn_orient_matrix_UB_13      -0.0248093000
_diffrn_orient_matrix_UB_21      0.0024272000
_diffrn_orient_matrix_UB_22      0.0202455000
_diffrn_orient_matrix_UB_23      -0.0335035000
_diffrn_orient_matrix_UB_31      0.0810344000
_diffrn_orient_matrix_UB_32      -0.0034522000
_diffrn_orient_matrix_UB_33      0.0041829000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4459
_reflns_number_total             5924
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         6.242
_refine_diff_density_min         -1.409
_refine_diff_density_rms         0.219
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         5924
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0654
_refine_ls_restrained_S_all      1.092
_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)+(0.0657P)²+23.7133P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1694
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq: with sigma of 0.006 and sigma for terminal atoms of 0.012
3.a Free rotating group:
 O10(H10A,H10B)
3.b Rotating group:
 O9(H9A,H9B)
3.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C12(H12), C13(H13), C3(H3), C15(H15), C16(H16), C10(H10), C4(H4),
 C6(H6), C8(H8), C9(H9), C24(H24), C33(H33), C32(H32), C20(H20), C21(H21),
 C30(H30), C27(H27), C26(H26), C25(H25), C23(H23), C29(H29)
;
_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
O1 O 1.4872(7) 0.5193(3) 0.8861(4) 0.0260(15) Uani 1 1 d . . . . .
O4 O 0.2080(7) 0.6783(3) 0.1509(3) 0.0230(14) Uani 1 1 d . . . . .
O3 O 0.3328(7) 0.5817(3) 0.1563(3) 0.0221(14) Uani 1 1 d . . . . .
O2 O 1.3529(7) 0.5561(3) 0.9615(3) 0.0219(14) Uani 1 1 d . . . . .
N2 N 0.7349(8) 0.6802(4) 0.5044(4) 0.0206(17) Uani 1 1 d . . . . .
N1 N 0.9089(9) 0.6647(4) 0.6221(4) 0.0206(17) Uani 1 1 d . . . . .
C7 C 1.2156(11) 0.5499(5) 0.7507(6) 0.026(2) Uani 1 1 d . . . . .
H7 H 1.2721 0.5125 0.7463 0.032 Uiso 1 1 calc R . . . .
C12 C 0.5006(10) 0.7133(4) 0.3896(5) 0.0181(19) Uani 1 1 d . . . . .
H12 H 0.4860 0.7498 0.4172 0.022 Uiso 1 1 calc R . . . .
C13 C 0.3992(10) 0.7025(5) 0.3118(5) 0.0192(19) Uani 1 1 d . . . . .
H13 H 0.3149 0.7316 0.2872 0.023 Uiso 1 1 calc R . . . .
C1 C 1.3711(10) 0.5485(5) 0.8954(5) 0.0186(19) Uani 1 1 d . . . . .
C3 C 1.1589(10) 0.6333(5) 0.8316(5) 0.022(2) Uani 1 1 d . . . . .
H3 H 1.1765 0.6511 0.8813 0.026 Uiso 1 1 calc R . . . .
C17 C 0.3136(11) 0.6365(5) 0.1859(5) 0.0196(19) Uani 1 1 d . . . . .
C15 C 0.5472(11) 0.6045(5) 0.3076(5) 0.023(2) Uani 1 1 d . . . . .
H15 H 0.5611 0.5679 0.2801 0.028 Uiso 1 1 calc R . . . .
C2 C 1.2453(10) 0.5779(5) 0.8236(5) 0.0177(19) Uani 1 1 d . U . . .
C14 C 0.4224(10) 0.6493(5) 0.2710(5) 0.0186(19) Uani 1 1 d . . . . .
C5 C 1.0200(10) 0.6333(5) 0.6918(5) 0.0187(19) Uani 1 1 d . . . . .
C16 C 0.6499(11) 0.6150(5) 0.3849(6) 0.025(2) Uani 1 1 d . . . . .
H16 H 0.7350 0.5863 0.4094 0.030 Uiso 1 1 calc R . . . .
C10 C 0.7941(11) 0.7417(5) 0.5337(5) 0.025(2) Uani 1 1 d . . . . .
H10 H 0.7657 0.7817 0.5077 0.030 Uiso 1 1 calc R . . . .
C4 C 1.0468(11) 0.6612(5) 0.7643(5) 0.023(2) Uani 1 1 d . . . . .
H4 H 0.9900 0.6987 0.7684 0.028 Uiso 1 1 calc R . . . .
C6 C 1.1007(11) 0.5777(5) 0.6833(5) 0.026(2) Uani 1 1 d . . . . .
H6 H 1.0791 0.5590 0.6337 0.031 Uiso 1 1 calc R . . . .
C11 C 0.6236(11) 0.6689(5) 0.4249(5) 0.024(2) Uani 1 1 d . . . . .
C8 C 0.8055(11) 0.6349(5) 0.5574(5) 0.024(2) Uani 1 1 d . . . . .
H8 H 0.7870 0.5900 0.5511 0.028 Uiso 1 1 calc R . . . .
C9 C 0.9020(11) 0.7315(5) 0.6082(6) 0.028(2) Uani 1 1 d . . . . .
H9 H 0.9605 0.7635 0.6435 0.033 Uiso 1 1 calc R . . . .
Cl1 Cl 1.0000 0.5000 0.5000 0.0378(9) Uani 1 2 d S T P . .
Cl2 Cl 1.5000 0.5000 0.5000 0.0481(11) Uani 1 2 d S T P . .
Gd1 Gd 1.75906(5) 0.48704(2) 0.95071(2) 0.01506(16) Uani 1 1 d . . . . .
O9 O 1.8863(7) 0.3780(3) 0.9929(4) 0.0225(14) Uani 1 1 d . . . . .
H9A H 1.9884 0.3820 1.0259 0.034 Uiso 1 1 d GR . . . .
H9B H 1.8872 0.3547 0.9517 0.034 Uiso 1 1 d GR . . . .
O7 O 0.9807(7) 0.5179(3) 0.0741(3) 0.0179(13) Uani 1 1 d . . . . .
O8 O 0.7602(8) 0.5793(4) 0.0463(4) 0.0267(16) Uani 1 1 d . . . . .
O5 O 1.7814(8) 0.5749(3) 0.8802(4) 0.0265(15) Uani 1 1 d . . . . .
O6 O 1.8381(8) 0.6811(3) 0.8847(4) 0.0277(16) Uani 1 1 d . . . . .
N3 N 1.2892(9) 0.6600(4) 0.5380(4) 0.0202(17) Uani 1 1 d . . . . .
C31 C 0.9483(9) 0.5769(5) 0.1817(5) 0.0176(19) Uani 1 1 d . . . . .
C24 C 1.5649(11) 0.5830(4) 0.7235(5) 0.021(2) Uani 1 1 d . . . . .
H24 H 1.5883 0.5416 0.7463 0.025 Uiso 1 1 calc R . . . .
O10 O 1.5014(10) 0.8267(4) 0.5329(5) 0.048(2) Uani 1 1 d . . . . .
H10A H 1.3993 0.8275 0.5077 0.071 Uiso 1 1 d G . . . .
H10B H 1.5237 0.8481 0.5758 0.071 Uiso 1 1 d G . . . .
C33 C 1.1392(10) 0.5670(5) 0.3167(5) 0.0198(19) Uani 1 1 d . . . . .
H33 H 1.2274 0.5464 0.3542 0.024 Uiso 1 1 calc R . . . .
C32 C 1.0822(10) 0.5464(5) 0.2377(5) 0.021(2) Uani 1 1 d . . . . .
H32 H 1.1339 0.5120 0.2223 0.026 Uiso 1 1 calc R . . . .
C20 C 1.6130(11) 0.6990(5) 0.7290(5) 0.025(2) Uani 1 1 d . . . . .
H20 H 1.6682 0.7358 0.7560 0.030 Uiso 1 1 calc R . . . .
N4 N 1.1289(9) 0.6448(4) 0.4174(4) 0.0208(17) Uani 1 1 d . . . . .
C19 C 1.6462(10) 0.6379(5) 0.7654(5) 0.0186(19) Uani 1 1 d . . . . .
C34 C 0.8933(10) 0.5584(5) 0.0959(5) 0.0183(19) Uani 1 1 d . . . . .
C21 C 1.4989(11) 0.7062(5) 0.6530(5) 0.022(2) Uani 1 1 d . . . . .
H21 H 1.4785 0.7471 0.6286 0.027 Uiso 1 1 calc R . . . .
C30 C 0.8668(11) 0.6246(5) 0.2068(5) 0.021(2) Uani 1 1 d . . . . .
H30 H 0.7716 0.6425 0.1712 0.025 Uiso 1 1 calc R . . . .
C28 C 1.0614(11) 0.6190(5) 0.3379(5) 0.0198(19) Uani 1 1 d . . . . .
C22 C 1.4166(10) 0.6512(5) 0.6148(5) 0.0182(19) Uani 1 1 d . . . . .
C27 C 1.0884(12) 0.7039(5) 0.4412(6) 0.032(3) Uani 1 1 d . . . . .
H27 H 1.0078 0.7324 0.4108 0.039 Uiso 1 1 calc R . . . .
C26 C 1.1865(12) 0.7129(5) 0.5166(6) 0.035(3) Uani 1 1 d . . . . .
H26 H 1.1852 0.7485 0.5485 0.042 Uiso 1 1 calc R . . . .
C18 C 1.7634(10) 0.6327(5) 0.8491(6) 0.024(2) Uani 1 1 d . . . . .
C25 C 1.2509(11) 0.6191(5) 0.4765(5) 0.023(2) Uani 1 1 d . . . . .
H25 H 1.3014 0.5793 0.4754 0.028 Uiso 1 1 calc R . . . .
C23 C 1.4485(11) 0.5898(5) 0.6473(5) 0.024(2) Uani 1 1 d . . . . .
H23 H 1.3940 0.5534 0.6193 0.029 Uiso 1 1 calc R . . . .
C29 C 0.9254(11) 0.6461(5) 0.2850(5) 0.024(2) Uani 1 1 d . . . . .
H29 H 0.8711 0.6792 0.3009 0.028 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.245(11) . ?
O1 Gd1 2.351(6) . ?
O4 C17 1.253(11) . ?
O3 C17 1.278(11) . ?
O3 Gd1 2.290(6) 3_766 ?
O2 C1 1.272(11) . ?
O2 Gd1 2.322(6) 3_867 ?
N2 C10 1.387(12) . ?
N2 C11 1.439(10) . ?
N2 C8 1.316(12) . ?
N1 C5 1.441(11) . ?
N1 C8 1.344(11) . ?
N1 C9 1.381(13) . ?
C7 H7 0.9300 . ?
C7 C2 1.374(13) . ?
C7 C6 1.397(13) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(11) . ?
C12 C11 1.381(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.368(13) . ?
C1 C2 1.498(11) . ?
C3 H3 0.9300 . ?
C3 C2 1.397(13) . ?
C3 C4 1.386(12) . ?
C17 C14 1.517(11) . ?
C15 H15 0.9300 . ?
C15 C14 1.398(12) . ?
C15 C16 1.384(13) . ?
C5 C4 1.371(12) . ?
C5 C6 1.376(13) . ?
C16 H16 0.9300 . ?
C16 C11 1.381(13) . ?
C10 H10 0.9300 . ?
C10 C9 1.359(12) . ?
C4 H4 0.9300 . ?
C6 H6 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
Gd1 O3 2.290(6) 3_766 ?
Gd1 O2 2.322(6) 3_867 ?
Gd1 Gd1 4.0062(8) 3_967 ?
Gd1 O9 2.483(6) . ?
Gd1 O7 2.490(6) 3_866 ?
Gd1 O7 2.464(6) 1_656 ?
Gd1 O8 2.553(7) 1_656 ?
Gd1 O5 2.248(6) . ?
Gd1 C34 2.863(9) 1_656 ?
O9 H9A 0.8870 . ?
O9 H9B 0.8874 . ?
O7 Gd1 2.464(6) 1_454 ?
O7 Gd1 2.490(5) 3_866 ?
O7 C34 1.284(11) . ?
O8 Gd1 2.553(7) 1_454 ?
O8 C34 1.268(10) . ?
O5 C18 1.291(12) . ?
O6 C18 1.231(11) . ?
N3 C22 1.452(10) . ?
N3 C26 1.372(12) . ?
N3 C25 1.332(11) . ?
C31 C32 1.396(12) . ?
C31 C34 1.499(12) . ?
C31 C30 1.379(13) . ?
C24 H24 0.9300 . ?
C24 C19 1.397(13) . ?
C24 C23 1.399(12) . ?
O10 H10A 0.8502 . ?
O10 H10B 0.8501 . ?
C33 H33 0.9300 . ?
C33 C32 1.400(12) . ?
C33 C28 1.390(13) . ?
C32 H32 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.391(13) . ?
C20 C21 1.390(12) . ?
N4 C28 1.444(11) . ?
N4 C27 1.368(12) . ?
N4 C25 1.323(11) . ?
C19 C18 1.501(12) . ?
C34 Gd1 2.863(9) 1_454 ?
C21 H21 0.9300 . ?
C21 C22 1.379(13) . ?
C30 H30 0.9300 . ?
C30 C29 1.392(12) . ?
C28 C29 1.355(12) . ?
C22 C23 1.369(13) . ?
C27 H27 0.9300 . ?
C27 C26 1.341(13) . ?
C26 H26 0.9300 . ?
C25 H25 0.9300 . ?
C23 H23 0.9300 . ?
C29 H29 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 Gd1 143.6(6) . . ?
C17 O3 Gd1 146.1(6) . 3_766 ?
C1 O2 Gd1 145.5(6) . 3_867 ?
C10 N2 C11 123.7(8) . . ?
C8 N2 C10 109.9(7) . . ?
C8 N2 C11 126.2(8) . . ?
C8 N1 C5 126.7(8) . . ?
C8 N1 C9 108.4(8) . . ?
C9 N1 C5 124.7(8) . . ?
C2 C7 H7 120.0 . . ?
C2 C7 C6 119.9(9) . . ?
C6 C7 H7 120.0 . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.6(8) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.5(8) . . ?
C14 C13 H13 119.8 . . ?
O1 C1 O2 124.9(8) . . ?
O1 C1 C2 117.5(8) . . ?
O2 C1 C2 117.6(8) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C4 C3 C2 119.0(8) . . ?
O4 C17 O3 124.7(8) . . ?
O4 C17 C14 118.8(8) . . ?
O3 C17 C14 116.4(8) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C16 C15 C14 119.7(9) . . ?
C7 C2 C1 119.6(8) . . ?
C7 C2 C3 120.8(8) . . ?
C3 C2 C1 119.7(8) . . ?
C13 C14 C17 121.4(8) . . ?
C13 C14 C15 120.4(8) . . ?
C15 C14 C17 118.2(8) . . ?
C4 C5 N1 118.9(8) . . ?
C4 C5 C6 122.0(8) . . ?
C6 C5 N1 119.0(8) . . ?
C15 C16 H16 120.6 . . ?
C11 C16 C15 118.8(9) . . ?
C11 C16 H16 120.6 . . ?
N2 C10 H10 127.1 . . ?
C9 C10 N2 105.9(9) . . ?
C9 C10 H10 127.1 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(8) . . ?
C5 C4 H4 120.2 . . ?
C7 C6 H6 120.7 . . ?
C5 C6 C7 118.6(9) . . ?
C5 C6 H6 120.7 . . ?
C12 C11 N2 119.9(8) . . ?
C16 C11 N2 118.0(8) . . ?
C16 C11 C12 122.0(8) . . ?
N2 C8 N1 108.3(9) . . ?
N2 C8 H8 125.9 . . ?
N1 C8 H8 125.9 . . ?
N1 C9 H9 126.2 . . ?
C10 C9 N1 107.5(9) . . ?
C10 C9 H9 126.2 . . ?
O1 Gd1 Gd1 155.80(18) . 3_967 ?
O1 Gd1 O9 132.1(2) . . ?
O1 Gd1 O7 139.5(2) . 3_866 ?
O1 Gd1 O7 135.6(2) . 1_656 ?
O1 Gd1 O8 83.5(2) . 1_656 ?
O1 Gd1 C34 109.1(2) . 1_656 ?
O3 Gd1 O1 76.2(2) 3_766 . ?
O3 Gd1 O2 103.8(2) 3_766 3_867 ?
O3 Gd1 Gd1 117.03(15) 3_766 3_967 ?
O3 Gd1 O9 72.3(2) 3_766 . ?
O3 Gd1 O7 83.8(2) 3_766 3_866 ?
O3 Gd1 O7 148.0(2) 3_766 1_656 ?
O3 Gd1 O8 159.7(2) 3_766 1_656 ?
O3 Gd1 C34 172.7(2) 3_766 1_656 ?
O2 Gd1 O1 80.8(2) 3_867 . ?
O2 Gd1 Gd1 112.77(15) 3_867 3_967 ?
O2 Gd1 O9 72.9(2) 3_867 . ?
O2 Gd1 O7 82.5(2) 3_867 1_656 ?
O2 Gd1 O7 138.8(2) 3_867 3_866 ?
O2 Gd1 O8 73.5(2) 3_867 1_656 ?
O2 Gd1 C34 72.7(2) 3_867 1_656 ?
O9 Gd1 Gd1 72.04(15) . 3_967 ?
O9 Gd1 O7 71.1(2) . 3_866 ?
O9 Gd1 O8 124.0(2) . 1_656 ?
O9 Gd1 C34 100.4(2) . 1_656 ?
O7 Gd1 Gd1 35.81(13) 3_866 3_967 ?
O7 Gd1 Gd1 36.26(13) 1_656 3_967 ?
O7 Gd1 O9 80.0(2) 1_656 . ?
O7 Gd1 O7 72.1(2) 1_656 3_866 ?
O7 Gd1 O8 111.8(2) 3_866 1_656 ?
O7 Gd1 O8 52.3(2) 1_656 1_656 ?
O7 Gd1 C34 26.6(2) 1_656 1_656 ?
O7 Gd1 C34 94.7(2) 3_866 1_656 ?
O8 Gd1 Gd1 81.64(14) 1_656 3_967 ?
O8 Gd1 C34 26.3(2) 1_656 1_656 ?
O5 Gd1 O1 77.0(2) . . ?
O5 Gd1 O3 94.8(2) . 3_766 ?
O5 Gd1 O2 146.6(2) . 3_867 ?
O5 Gd1 Gd1 81.58(16) . 3_967 ?
O5 Gd1 O9 140.0(2) . . ?
O5 Gd1 O7 96.3(2) . 1_656 ?
O5 Gd1 O7 69.9(2) . 3_866 ?
O5 Gd1 O8 79.5(2) . 1_656 ?
O5 Gd1 C34 91.4(2) . 1_656 ?
C34 Gd1 Gd1 60.05(17) 1_656 3_967 ?
Gd1 O9 H9A 111.3 . . ?
Gd1 O9 H9B 111.1 . . ?
H9A O9 H9B 107.6 . . ?
Gd1 O7 Gd1 107.9(2) 1_454 3_866 ?
C34 O7 Gd1 94.3(5) . 1_454 ?
C34 O7 Gd1 140.6(5) . 3_866 ?
C34 O8 Gd1 90.6(5) . 1_454 ?
C18 O5 Gd1 162.3(6) . . ?
C26 N3 C22 124.9(8) . . ?
C25 N3 C22 126.9(8) . . ?
C25 N3 C26 108.2(8) . . ?
C32 C31 C34 121.0(8) . . ?
C30 C31 C32 118.7(8) . . ?
C30 C31 C34 120.4(8) . . ?
C19 C24 H24 119.7 . . ?
C19 C24 C23 120.5(8) . . ?
C23 C24 H24 119.7 . . ?
H10A O10 H10B 109.5 . . ?
C32 C33 H33 120.6 . . ?
C28 C33 H33 120.6 . . ?
C28 C33 C32 118.7(8) . . ?
C31 C32 C33 120.5(9) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C21 C20 C19 121.2(9) . . ?
C27 N4 C28 125.0(8) . . ?
C25 N4 C28 125.9(8) . . ?
C25 N4 C27 108.7(8) . . ?
C24 C19 C18 121.7(8) . . ?
C20 C19 C24 118.7(8) . . ?
C20 C19 C18 119.6(8) . . ?
O7 C34 Gd1 59.1(4) . 1_454 ?
O7 C34 C31 118.2(7) . . ?
O8 C34 Gd1 63.1(5) . 1_454 ?
O8 C34 O7 120.2(8) . . ?
O8 C34 C31 121.5(8) . . ?
C31 C34 Gd1 162.2(6) . 1_454 ?
C20 C21 H21 120.8 . . ?
C22 C21 C20 118.3(9) . . ?
C22 C21 H21 120.8 . . ?
C31 C30 H30 119.7 . . ?
C31 C30 C29 120.7(8) . . ?
C29 C30 H30 119.7 . . ?
C33 C28 N4 119.0(8) . . ?
C29 C28 C33 120.9(9) . . ?
C29 C28 N4 120.0(8) . . ?
C21 C22 N3 117.9(8) . . ?
C23 C22 N3 119.5(8) . . ?
C23 C22 C21 122.6(8) . . ?
N4 C27 H27 126.4 . . ?
C26 C27 N4 107.2(8) . . ?
C26 C27 H27 126.4 . . ?
N3 C26 H26 126.3 . . ?
C27 C26 N3 107.3(9) . . ?
C27 C26 H26 126.3 . . ?
O5 C18 C19 116.0(8) . . ?
O6 C18 O5 123.0(9) . . ?
O6 C18 C19 121.1(9) . . ?
N3 C25 H25 125.8 . . ?
N4 C25 N3 108.5(8) . . ?
N4 C25 H25 125.8 . . ?
C24 C23 H23 120.7 . . ?
C22 C23 C24 118.6(9) . . ?
C22 C23 H23 120.7 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.1(9) . . ?
C28 C29 H29 119.9 . . ?

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
O1 C1 C2 C7 29.2(13) . . . . ?
O1 C1 C2 C3 -151.1(9) . . . . ?
O4 C17 C14 C13 5.2(13) . . . . ?
O4 C17 C14 C15 -175.6(8) . . . . ?
O3 C17 C14 C13 -171.9(8) . . . . ?
O3 C17 C14 C15 7.4(12) . . . . ?
O2 C1 C2 C7 -152.0(9) . . . . ?
O2 C1 C2 C3 27.8(13) . . . . ?
N2 C10 C9 N1 1.2(11) . . . . ?
N1 C5 C4 C3 -177.1(9) . . . . ?
N1 C5 C6 C7 176.1(9) . . . . ?
C12 C13 C14 C17 -179.8(8) . . . . ?
C12 C13 C14 C15 1.0(14) . . . . ?
C13 C12 C11 N2 177.4(8) . . . . ?
C13 C12 C11 C16 1.1(15) . . . . ?
C15 C16 C11 N2 -177.9(9) . . . . ?
C15 C16 C11 C12 -1.5(15) . . . . ?
C2 C7 C6 C5 0.4(15) . . . . ?
C2 C3 C4 C5 1.5(14) . . . . ?
C14 C15 C16 C11 1.7(14) . . . . ?
C5 N1 C8 N2 -174.9(8) . . . . ?
C5 N1 C9 C10 174.2(8) . . . . ?
C16 C15 C14 C13 -1.4(14) . . . . ?
C16 C15 C14 C17 179.3(8) . . . . ?
C10 N2 C11 C12 -38.2(13) . . . . ?
C10 N2 C11 C16 138.3(10) . . . . ?
C10 N2 C8 N1 0.9(11) . . . . ?
C4 C3 C2 C7 -2.4(14) . . . . ?
C4 C3 C2 C1 177.9(8) . . . . ?
C4 C5 C6 C7 -1.3(15) . . . . ?
C6 C7 C2 C1 -178.8(9) . . . . ?
C6 C7 C2 C3 1.4(14) . . . . ?
C6 C5 C4 C3 0.4(15) . . . . ?
C11 N2 C10 C9 -176.3(8) . . . . ?
C11 N2 C8 N1 175.8(8) . . . . ?
C11 C12 C13 C14 -0.8(14) . . . . ?
C8 N2 C10 C9 -1.3(11) . . . . ?
C8 N2 C11 C12 147.6(10) . . . . ?
C8 N2 C11 C16 -35.9(14) . . . . ?
C8 N1 C5 C4 -143.4(10) . . . . ?
C8 N1 C5 C6 39.1(14) . . . . ?
C8 N1 C9 C10 -0.7(11) . . . . ?
C9 N1 C5 C4 42.7(13) . . . . ?
C9 N1 C5 C6 -134.8(10) . . . . ?
C9 N1 C8 N2 -0.2(11) . . . . ?
Gd1 O1 C1 O2 -23.6(17) . . . . ?
Gd1 O1 C1 C2 155.1(7) . . . . ?
Gd1 O3 C17 O4 -1.8(17) 3_766 . . . ?
Gd1 O3 C17 C14 175.0(7) 3_766 . . . ?
Gd1 O2 C1 O1 -91.3(12) 3_867 . . . ?
Gd1 O2 C1 C2 90.0(12) 3_867 . . . ?
Gd1 O7 C34 Gd1 125.3(8) 3_866 . . 1_454 ?
Gd1 O7 C34 O8 -16.7(9) 1_454 . . . ?
Gd1 O7 C34 O8 108.6(9) 3_866 . . . ?
Gd1 O7 C34 C31 -75.0(11) 3_866 . . . ?
Gd1 O7 C34 C31 159.7(7) 1_454 . . . ?
Gd1 O8 C34 O7 16.0(8) 1_454 . . . ?
Gd1 O8 C34 C31 -160.3(7) 1_454 . . . ?
Gd1 O5 C18 O6 82(2) . . . . ?
Gd1 O5 C18 C19 -99(2) . . . . ?
N3 C22 C23 C24 -176.1(8) . . . . ?
C31 C30 C29 C28 -1.9(15) . . . . ?
C24 C19 C18 O5 -1.5(13) . . . . ?
C24 C19 C18 O6 177.7(9) . . . . ?
C33 C28 C29 C30 -3.7(14) . . . . ?
C32 C31 C34 Gd1 71(2) . . . 1_454 ?
C32 C31 C34 O7 -5.9(13) . . . . ?
C32 C31 C34 O8 170.5(9) . . . . ?
C32 C31 C30 C29 5.9(14) . . . . ?
C32 C33 C28 N4 -174.0(8) . . . . ?
C32 C33 C28 C29 5.0(14) . . . . ?
C20 C19 C18 O5 176.5(8) . . . . ?
C20 C19 C18 O6 -4.3(14) . . . . ?
C20 C21 C22 N3 175.5(8) . . . . ?
C20 C21 C22 C23 -3.1(15) . . . . ?
N4 C28 C29 C30 175.3(8) . . . . ?
N4 C27 C26 N3 1.3(13) . . . . ?
C19 C24 C23 C22 0.2(14) . . . . ?
C19 C20 C21 C22 1.1(15) . . . . ?
C34 C31 C32 C33 175.7(8) . . . . ?
C34 C31 C30 C29 -174.3(8) . . . . ?
C21 C20 C19 C24 1.4(14) . . . . ?
C21 C20 C19 C18 -176.6(9) . . . . ?
C21 C22 C23 C24 2.4(14) . . . . ?
C30 C31 C32 C33 -4.5(13) . . . . ?
C30 C31 C34 Gd1 -109.3(19) . . . 1_454 ?
C30 C31 C34 O7 174.3(8) . . . . ?
C30 C31 C34 O8 -9.4(13) . . . . ?
C28 C33 C32 C31 -0.9(14) . . . . ?
C28 N4 C27 C26 -174.6(9) . . . . ?
C28 N4 C25 N3 173.8(8) . . . . ?
C22 N3 C26 C27 178.9(9) . . . . ?
C22 N3 C25 N4 -179.6(8) . . . . ?
C27 N4 C28 C33 164.5(9) . . . . ?
C27 N4 C28 C29 -14.5(14) . . . . ?
C27 N4 C25 N3 0.3(11) . . . . ?
C26 N3 C22 C21 -35.4(14) . . . . ?
C26 N3 C22 C23 143.3(10) . . . . ?
C26 N3 C25 N4 0.5(11) . . . . ?
C25 N3 C22 C21 144.7(10) . . . . ?
C25 N3 C22 C23 -36.7(14) . . . . ?
C25 N3 C26 C27 -1.1(13) . . . . ?
C25 N4 C28 C33 -7.9(14) . . . . ?
C25 N4 C28 C29 173.1(9) . . . . ?
C25 N4 C27 C26 -1.0(13) . . . . ?
C23 C24 C19 C20 -2.1(14) . . . . ?
C23 C24 C19 C18 175.9(8) . . . . ?

_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_xc_8
_audit_block_doi                 10.5517/cc13t0rp
_database_code_depnum_ccdc_archive 'CCDC 1036942'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2015-12-30 downloaded from the CCDC.
;
_audit_creation_date             2015-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H24 Gd N4 O9, 0.5(Br), 0.5(Cl), H2 O'
_chemical_formula_sum            'C34 H26 Br0.50 Cl0.50 Gd N4 O10'
_chemical_formula_weight         865.52
_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'
Br Br -0.2901 2.4595 '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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.7794(4)
_cell_length_b                   20.4692(8)
_cell_length_c                   18.1663(7)
_cell_angle_alpha                90
_cell_angle_beta                 111.260(4)
_cell_angle_gamma                90
_cell_volume                     3042.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3961
_cell_measurement_temperature    295.06(10)
_cell_measurement_theta_max      28.7910
_cell_measurement_theta_min      3.6960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.952
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_unetI/netI     0.1175
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11299
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.285
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.06(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -13.00   19.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.6791  -99.0000  -30.0000 32

#__ type_ start__ end____ width___ exp.time_
  2 omega    1.00   87.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2104   38.0000 -180.0000 86

#__ type_ start__ end____ width___ exp.time_
  3 omega   -3.00   94.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2104   38.0000   90.0000 97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0417875000
_diffrn_orient_matrix_UB_12      0.0012449000
_diffrn_orient_matrix_UB_13      0.0328908000
_diffrn_orient_matrix_UB_21      0.0699195000
_diffrn_orient_matrix_UB_22      0.0018448000
_diffrn_orient_matrix_UB_23      0.0258527000
_diffrn_orient_matrix_UB_31      -0.0021904000
_diffrn_orient_matrix_UB_32      0.0345574000
_diffrn_orient_matrix_UB_33      -0.0025875000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4419
_reflns_number_total             5970
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.011
_refine_diff_density_min         -3.167
_refine_diff_density_rms         0.203
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         5970
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0585
_refine_ls_restrained_S_all      1.051
_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)+(0.0581P)²+0.1289P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1530
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O10(H10A,H10B)
2.b Rotating group:
 O9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C24(H24), C27(H27), C30(H30), C23(H23), C29(H29), C26(H26),
 C33(H33), C21(H21), C32(H32), C25(H25), C3(H3), C15(H15), C8(H8), C16(H16),
 C12(H12), C4(H4), C7(H7), C10(H10), C13(H13), C9(H9), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd -0.75798(4) -0.01321(2) -0.95028(2) 0.01352(15) Uani 1 1 d . . . . .
O5 O -0.7818(7) 0.0742(2) -0.8794(3) 0.0254(13) Uani 1 1 d . . . . .
O9 O -0.8864(6) -0.1219(2) -0.9930(3) 0.0222(12) Uani 1 1 d . . . . .
H9A H -0.9799 -0.1180 -1.0330 0.033 Uiso 1 1 d GR . . . .
H9B H -0.9058 -0.1415 -0.9542 0.033 Uiso 1 1 d GR . . . .
O6 O -0.8351(7) 0.1806(3) -0.8843(3) 0.0294(14) Uani 1 1 d . . . . .
N4 N -0.1270(8) 0.1439(3) -0.4151(4) 0.0194(14) Uani 1 1 d . . . . .
N3 N -0.2874(8) 0.1593(3) -0.5364(4) 0.0200(15) Uani 1 1 d . . . . .
C20 C -0.6101(9) 0.1986(4) -0.7283(4) 0.0191(17) Uani 1 1 d . . . . .
H20 H -0.6649 0.2352 -0.7553 0.023 Uiso 1 1 calc R . . . .
C24 C -0.5616(10) 0.0831(4) -0.7225(4) 0.0210(17) Uani 1 1 d . . . . .
H24 H -0.5823 0.0418 -0.7452 0.025 Uiso 1 1 calc R . . . .
C27 C -0.0838(10) 0.2043(4) -0.4396(5) 0.027(2) Uani 1 1 d . . . . .
H27 H -0.0025 0.2328 -0.4097 0.033 Uiso 1 1 calc R . . . .
C30 C 0.1358(9) 0.1247(4) -0.2050(5) 0.0192(17) Uani 1 1 d . . . . .
H30 H 0.2298 0.1434 -0.1689 0.023 Uiso 1 1 calc R . . . .
C23 C -0.4495(10) 0.0903(4) -0.6469(5) 0.0245(19) Uani 1 1 d . . . . .
H23 H -0.3982 0.0537 -0.6183 0.029 Uiso 1 1 calc R . . . .
C29 C 0.0780(9) 0.1458(4) -0.2834(4) 0.0181(16) Uani 1 1 d . . . . .
H29 H 0.1326 0.1785 -0.2994 0.022 Uiso 1 1 calc R . . . .
C28 C -0.0586(9) 0.1181(4) -0.3360(4) 0.0178(16) Uani 1 1 d . . . . .
C19 C -0.6452(9) 0.1375(3) -0.7659(4) 0.0147(16) Uani 1 1 d . . . . .
C26 C -0.1839(11) 0.2119(4) -0.5145(5) 0.029(2) Uani 1 1 d . . . . .
H26 H -0.1834 0.2471 -0.5467 0.034 Uiso 1 1 calc R . . . .
C33 C -0.1395(9) 0.0669(4) -0.3149(4) 0.0202(17) Uani 1 1 d . . . . .
H33 H -0.2298 0.0467 -0.3520 0.024 Uiso 1 1 calc R . . . .
C18 C -0.7623(9) 0.1309(4) -0.8493(4) 0.0196(17) Uani 1 1 d . . . . .
C21 C -0.4981(9) 0.2061(4) -0.6531(4) 0.0218(18) Uani 1 1 d . . . . .
H21 H -0.4788 0.2469 -0.6289 0.026 Uiso 1 1 calc R . . . .
C32 C -0.0809(9) 0.0474(4) -0.2371(4) 0.0166(16) Uani 1 1 d . . . . .
H32 H -0.1338 0.0136 -0.2219 0.020 Uiso 1 1 calc R . . . .
C22 C -0.4135(9) 0.1506(4) -0.6139(4) 0.0193(17) Uani 1 1 d . . . . .
C31 C 0.0542(9) 0.0762(3) -0.1805(4) 0.0156(16) Uani 1 1 d . . . . .
C25 C -0.2508(10) 0.1184(4) -0.4749(5) 0.0250(19) Uani 1 1 d . . . . .
H25 H -0.3028 0.0790 -0.4740 0.030 Uiso 1 1 calc R . . . .
Br1 Br 0.0000 0.0000 -0.5000 0.0532(4) Uani 1 2 d S T P . .
Cl1 Cl -0.5000 0.0000 -0.5000 0.0401(8) Uani 1 2 d S T P . .
O7 O 0.0193(6) 0.0179(2) -0.0736(3) 0.0177(12) Uani 1 1 d . . . . .
O8 O 0.2388(7) 0.0800(3) -0.0461(3) 0.0257(14) Uani 1 1 d . . . . .
O1 O -0.4869(7) 0.0197(3) -0.8858(3) 0.0259(13) Uani 1 1 d . . . . .
O3 O 0.6638(6) 0.0823(2) -0.1569(3) 0.0199(12) Uani 1 1 d . . . . .
O4 O 0.7910(7) 0.1785(2) -0.1501(3) 0.0235(13) Uani 1 1 d . . . . .
O2 O -0.3526(6) 0.0557(2) -0.9616(3) 0.0210(12) Uani 1 1 d . . . . .
N2 N 0.2677(8) 0.1826(3) -0.5042(3) 0.0156(13) Uani 1 1 d . . . . .
N1 N 0.0924(7) 0.1666(3) -0.6229(3) 0.0159(13) Uani 1 1 d . . . . .
C14 C 0.5763(9) 0.1494(4) -0.2704(4) 0.0182(17) Uani 1 1 d . . . . .
C17 C 0.6871(9) 0.1363(4) -0.1864(4) 0.0188(17) Uani 1 1 d . . . . .
C2 C -0.2422(8) 0.0793(4) -0.8236(4) 0.0173(16) Uani 1 1 d . . . . .
C3 C -0.1592(9) 0.1350(4) -0.8318(4) 0.0195(17) Uani 1 1 d . . . . .
H3 H -0.1796 0.1529 -0.8815 0.023 Uiso 1 1 calc R . . . .
C34 C 0.1064(10) 0.0579(4) -0.0961(5) 0.0214(18) Uani 1 1 d . . . . .
C15 C 0.4531(9) 0.1056(4) -0.3090(4) 0.0174(16) Uani 1 1 d . . . . .
H15 H 0.4386 0.0686 -0.2825 0.021 Uiso 1 1 calc R . . . .
C11 C 0.3775(9) 0.1702(4) -0.4244(4) 0.0172(16) Uani 1 1 d . . . . .
C1 C -0.3693(9) 0.0483(4) -0.8964(4) 0.0182(17) Uani 1 1 d . . . . .
C5 C -0.0186(9) 0.1359(3) -0.6938(4) 0.0165(16) Uani 1 1 d . . . . .
C8 C 0.1988(10) 0.1371(4) -0.5587(5) 0.0235(18) Uani 1 1 d . . . . .
H8 H 0.2206 0.0926 -0.5531 0.028 Uiso 1 1 calc R . . . .
C16 C 0.3509(9) 0.1160(4) -0.3867(4) 0.0189(17) Uani 1 1 d . . . . .
H16 H 0.2667 0.0871 -0.4124 0.023 Uiso 1 1 calc R . . . .
C12 C 0.5017(9) 0.2144(4) -0.3877(5) 0.0212(18) Uani 1 1 d . . . . .
H12 H 0.5169 0.2508 -0.4149 0.025 Uiso 1 1 calc R . . . .
C4 C -0.0456(10) 0.1637(4) -0.7654(4) 0.0211(18) Uani 1 1 d . . . . .
H4 H 0.0107 0.2010 -0.7697 0.025 Uiso 1 1 calc R . . . .
C7 C -0.2112(10) 0.0519(4) -0.7514(4) 0.0264(19) Uani 1 1 d . . . . .
H7 H -0.2677 0.0146 -0.7468 0.032 Uiso 1 1 calc R . . . .
C10 C 0.2058(10) 0.2430(4) -0.5345(4) 0.0218(18) Uani 1 1 d . . . . .
H10 H 0.2333 0.2830 -0.5089 0.026 Uiso 1 1 calc R . . . .
C13 C 0.6027(9) 0.2034(4) -0.3101(4) 0.0213(18) Uani 1 1 d . . . . .
H13 H 0.6877 0.2322 -0.2848 0.026 Uiso 1 1 calc R . . . .
C9 C 0.0983(9) 0.2329(4) -0.6079(4) 0.0211(18) Uani 1 1 d . . . . .
H9 H 0.0383 0.2649 -0.6427 0.025 Uiso 1 1 calc R . . . .
C6 C -0.0954(10) 0.0793(4) -0.6844(4) 0.0253(19) Uani 1 1 d . . . . .
H6 H -0.0706 0.0603 -0.6349 0.030 Uiso 1 1 calc R . . . .
O10 O -0.4969(8) 0.1729(3) -1.0344(4) 0.0459(18) Uani 1 1 d . . . . .
H10A H -0.5322 0.1600 -0.9991 0.069 Uiso 1 1 d G . . . .
H10B H -0.3979 0.1612 -1.0222 0.069 Uiso 1 1 d G . . . .


_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 Gd1 4.0059(7) 3_353 ?
Gd1 O5 2.258(5) . ?
Gd1 O9 2.488(5) . ?
Gd1 O7 2.464(5) 1_454 ?
Gd1 O7 2.487(5) 3_454 ?
Gd1 O8 2.575(5) 1_454 ?
Gd1 O1 2.339(5) . ?
Gd1 O3 2.304(5) 3_554 ?
Gd1 O2 2.323(5) 3_453 ?
Gd1 C34 2.874(8) 1_454 ?
O5 C18 1.269(9) . ?
O9 H9A 0.8806 . ?
O9 H9B 0.8803 . ?
O6 C18 1.246(9) . ?
N4 C27 1.411(10) . ?
N4 C28 1.442(9) . ?
N4 C25 1.333(9) . ?
N3 C26 1.372(10) . ?
N3 C22 1.452(9) . ?
N3 C25 1.337(10) . ?
C20 H20 0.9300 . ?
C20 C19 1.404(10) . ?
C20 C21 1.372(10) . ?
C24 H24 0.9300 . ?
C24 C23 1.377(10) . ?
C24 C19 1.407(10) . ?
C27 H27 0.9300 . ?
C27 C26 1.335(11) . ?
C30 H30 0.9300 . ?
C30 C29 1.394(10) . ?
C30 C31 1.389(10) . ?
C23 H23 0.9300 . ?
C23 C22 1.359(11) . ?
C29 H29 0.9300 . ?
C29 C28 1.357(10) . ?
C28 C33 1.396(10) . ?
C19 C18 1.497(10) . ?
C26 H26 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.375(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.402(10) . ?
C32 H32 0.9300 . ?
C32 C31 1.388(10) . ?
C31 C34 1.481(10) . ?
C25 H25 0.9300 . ?
O7 Gd1 2.487(5) 3_454 ?
O7 Gd1 2.465(5) 1_656 ?
O7 C34 1.282(9) . ?
O8 Gd1 2.575(5) 1_656 ?
O8 C34 1.270(9) . ?
O1 C1 1.260(9) . ?
O3 Gd1 2.304(5) 3_554 ?
O3 C17 1.277(9) . ?
O4 C17 1.256(9) . ?
O2 Gd1 2.323(5) 3_453 ?
O2 C1 1.254(9) . ?
N2 C11 1.443(8) . ?
N2 C8 1.333(10) . ?
N2 C10 1.382(9) . ?
N1 C5 1.447(9) . ?
N1 C8 1.343(9) . ?
N1 C9 1.382(9) . ?
C14 C17 1.506(10) . ?
C14 C15 1.385(10) . ?
C14 C13 1.386(10) . ?
C2 C3 1.390(10) . ?
C2 C1 1.525(10) . ?
C2 C7 1.361(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(10) . ?
C34 Gd1 2.874(8) 1_656 ?
C15 H15 0.9300 . ?
C15 C16 1.387(10) . ?
C11 C16 1.367(10) . ?
C11 C12 1.387(10) . ?
C5 C4 1.359(10) . ?
C5 C6 1.382(10) . ?
C8 H8 0.9300 . ?
C16 H16 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.385(10) . ?
C4 H4 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.391(11) . ?
C10 H10 0.9300 . ?
C10 C9 1.342(10) . ?
C13 H13 0.9300 . ?
C9 H9 0.9300 . ?
C6 H6 0.9300 . ?
O10 H10A 0.8496 . ?
O10 H10B 0.8498 . ?

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
O5 Gd1 Gd1 81.24(14) . 3_353 ?
O5 Gd1 O9 139.6(2) . . ?
O5 Gd1 O7 96.10(18) . 1_454 ?
O5 Gd1 O7 69.47(19) . 3_454 ?
O5 Gd1 O8 79.5(2) . 1_454 ?
O5 Gd1 O1 76.9(2) . . ?
O5 Gd1 O3 94.80(19) . 3_554 ?
O5 Gd1 O2 147.0(2) . 3_453 ?
O5 Gd1 C34 91.8(2) . 1_454 ?
O9 Gd1 Gd1 72.15(12) . 3_353 ?
O9 Gd1 O8 123.97(17) . 1_454 ?
O9 Gd1 C34 100.14(19) . 1_454 ?
O7 Gd1 Gd1 36.19(12) 1_454 3_353 ?
O7 Gd1 Gd1 35.81(11) 3_454 3_353 ?
O7 Gd1 O9 80.07(17) 1_454 . ?
O7 Gd1 O9 71.17(17) 3_454 . ?
O7 Gd1 O7 72.01(19) 1_454 3_454 ?
O7 Gd1 O8 111.23(17) 3_454 1_454 ?
O7 Gd1 O8 51.90(16) 1_454 1_454 ?
O7 Gd1 C34 94.6(2) 3_454 1_454 ?
O7 Gd1 C34 26.38(19) 1_454 1_454 ?
O8 Gd1 Gd1 81.10(12) 1_454 3_353 ?
O8 Gd1 C34 26.23(18) 1_454 1_454 ?
O1 Gd1 Gd1 155.15(14) . 3_353 ?
O1 Gd1 O9 132.68(18) . . ?
O1 Gd1 O7 135.12(18) . 1_454 ?
O1 Gd1 O7 139.41(18) . 3_454 ?
O1 Gd1 O8 83.39(18) . 1_454 ?
O1 Gd1 C34 108.8(2) . 1_454 ?
O3 Gd1 Gd1 117.44(13) 3_554 3_353 ?
O3 Gd1 O9 72.41(17) 3_554 . ?
O3 Gd1 O7 84.22(18) 3_554 3_454 ?
O3 Gd1 O7 148.28(17) 3_554 1_454 ?
O3 Gd1 O8 159.81(18) 3_554 1_454 ?
O3 Gd1 O1 76.44(19) 3_554 . ?
O3 Gd1 O2 103.97(19) 3_554 3_453 ?
O3 Gd1 C34 172.4(2) 3_554 1_454 ?
O2 Gd1 Gd1 112.34(13) 3_453 3_353 ?
O2 Gd1 O9 72.86(18) 3_453 . ?
O2 Gd1 O7 138.49(17) 3_453 3_454 ?
O2 Gd1 O7 82.07(18) 3_453 1_454 ?
O2 Gd1 O8 73.52(18) 3_453 1_454 ?
O2 Gd1 O1 81.34(19) 3_453 . ?
O2 Gd1 C34 72.0(2) 3_453 1_454 ?
C34 Gd1 Gd1 59.92(16) 1_454 3_353 ?
C18 O5 Gd1 161.0(5) . . ?
Gd1 O9 H9A 111.0 . . ?
Gd1 O9 H9B 110.9 . . ?
H9A O9 H9B 107.9 . . ?
C27 N4 C28 124.9(6) . . ?
C25 N4 C27 108.5(6) . . ?
C25 N4 C28 126.3(7) . . ?
C26 N3 C22 124.6(6) . . ?
C25 N3 C26 108.4(7) . . ?
C25 N3 C22 127.0(6) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C21 C20 C19 122.5(7) . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C19 121.0(7) . . ?
C19 C24 H24 119.5 . . ?
N4 C27 H27 127.1 . . ?
C26 C27 N4 105.7(7) . . ?
C26 C27 H27 127.1 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C31 C30 C29 120.6(7) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.3(7) . . ?
C22 C23 H23 119.9 . . ?
C30 C29 H29 120.3 . . ?
C28 C29 C30 119.4(7) . . ?
C28 C29 H29 120.3 . . ?
C29 C28 N4 119.5(7) . . ?
C29 C28 C33 121.9(7) . . ?
C33 C28 N4 118.6(7) . . ?
C20 C19 C24 116.9(7) . . ?
C20 C19 C18 121.5(7) . . ?
C24 C19 C18 121.6(7) . . ?
N3 C26 H26 125.5 . . ?
C27 C26 N3 109.0(7) . . ?
C27 C26 H26 125.5 . . ?
C28 C33 H33 121.2 . . ?
C32 C33 C28 117.5(7) . . ?
C32 C33 H33 121.2 . . ?
O5 C18 C19 117.1(7) . . ?
O6 C18 O5 124.2(7) . . ?
O6 C18 C19 118.7(7) . . ?
C20 C21 H21 120.9 . . ?
C20 C21 C22 118.1(7) . . ?
C22 C21 H21 120.9 . . ?
C33 C32 H32 118.7 . . ?
C33 C32 C31 122.6(7) . . ?
C31 C32 H32 118.7 . . ?
C23 C22 N3 120.8(7) . . ?
C23 C22 C21 121.1(7) . . ?
C21 C22 N3 118.1(7) . . ?
C30 C31 C34 120.8(7) . . ?
C32 C31 C30 117.9(7) . . ?
C32 C31 C34 121.3(7) . . ?
N4 C25 N3 108.4(7) . . ?
N4 C25 H25 125.8 . . ?
N3 C25 H25 125.8 . . ?
Gd1 O7 Gd1 107.99(19) 1_656 3_454 ?
C34 O7 Gd1 140.7(5) . 3_454 ?
C34 O7 Gd1 94.9(4) . 1_656 ?
C34 O8 Gd1 90.1(5) . 1_656 ?
C1 O1 Gd1 143.0(5) . . ?
C17 O3 Gd1 145.4(5) . 3_554 ?
C1 O2 Gd1 145.8(5) . 3_453 ?
C8 N2 C11 125.5(6) . . ?
C8 N2 C10 108.8(6) . . ?
C10 N2 C11 125.5(6) . . ?
C8 N1 C5 127.6(6) . . ?
C8 N1 C9 107.8(6) . . ?
C9 N1 C5 124.5(6) . . ?
C15 C14 C17 119.8(7) . . ?
C15 C14 C13 120.0(7) . . ?
C13 C14 C17 120.1(7) . . ?
O3 C17 C14 115.9(7) . . ?
O4 C17 O3 124.8(7) . . ?
O4 C17 C14 119.3(7) . . ?
C3 C2 C1 119.7(7) . . ?
C7 C2 C3 120.8(7) . . ?
C7 C2 C1 119.5(7) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(7) . . ?
C4 C3 H3 120.2 . . ?
C31 C34 Gd1 162.1(5) . 1_656 ?
O7 C34 Gd1 58.7(4) . 1_656 ?
O7 C34 C31 119.6(7) . . ?
O8 C34 Gd1 63.6(4) . 1_656 ?
O8 C34 C31 120.6(7) . . ?
O8 C34 O7 119.8(7) . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 120.9(7) . . ?
C16 C15 H15 119.5 . . ?
C16 C11 N2 118.2(6) . . ?
C16 C11 C12 122.4(7) . . ?
C12 C11 N2 119.3(7) . . ?
O1 C1 C2 116.3(7) . . ?
O2 C1 O1 125.6(7) . . ?
O2 C1 C2 118.0(7) . . ?
C4 C5 N1 120.0(6) . . ?
C4 C5 C6 123.0(7) . . ?
C6 C5 N1 117.0(7) . . ?
N2 C8 N1 108.5(7) . . ?
N2 C8 H8 125.8 . . ?
N1 C8 H8 125.8 . . ?
C15 C16 H16 121.0 . . ?
C11 C16 C15 118.0(7) . . ?
C11 C16 H16 121.0 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(7) . . ?
C13 C12 H12 120.5 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.5(7) . . ?
C5 C4 H4 120.7 . . ?
C2 C7 H7 119.9 . . ?
C2 C7 C6 120.3(7) . . ?
C6 C7 H7 119.9 . . ?
N2 C10 H10 126.5 . . ?
C9 C10 N2 106.9(7) . . ?
C9 C10 H10 126.5 . . ?
C14 C13 H13 120.2 . . ?
C12 C13 C14 119.6(7) . . ?
C12 C13 H13 120.2 . . ?
N1 C9 H9 126.0 . . ?
C10 C9 N1 108.0(7) . . ?
C10 C9 H9 126.0 . . ?
C5 C6 C7 117.7(7) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 H6 121.1 . . ?
H10A O10 H10B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O5 C18 O6 81.5(17) . . . . ?
Gd1 O5 C18 C19 -99.2(15) . . . . ?
Gd1 O7 C34 Gd1 126.6(7) 3_454 . . 1_656 ?
Gd1 O7 C34 C31 -74.2(10) 3_454 . . . ?
Gd1 O7 C34 C31 159.3(6) 1_656 . . . ?
Gd1 O7 C34 O8 -18.8(8) 1_656 . . . ?
Gd1 O7 C34 O8 107.8(8) 3_454 . . . ?
Gd1 O8 C34 C31 -160.1(7) 1_656 . . . ?
Gd1 O8 C34 O7 17.9(7) 1_656 . . . ?
Gd1 O1 C1 O2 -20.9(14) . . . . ?
Gd1 O1 C1 C2 155.8(6) . . . . ?
Gd1 O3 C17 O4 -7.7(14) 3_554 . . . ?
Gd1 O3 C17 C14 174.1(6) 3_554 . . . ?
Gd1 O2 C1 O1 -92.4(10) 3_453 . . . ?
Gd1 O2 C1 C2 90.9(10) 3_453 . . . ?
N4 C27 C26 N3 0.8(10) . . . . ?
N4 C28 C33 C32 -173.8(7) . . . . ?
C20 C19 C18 O5 177.4(7) . . . . ?
C20 C19 C18 O6 -3.3(11) . . . . ?
C20 C21 C22 N3 176.1(7) . . . . ?
C20 C21 C22 C23 -4.7(12) . . . . ?
C24 C23 C22 N3 -175.7(7) . . . . ?
C24 C23 C22 C21 5.1(13) . . . . ?
C24 C19 C18 O5 -0.6(11) . . . . ?
C24 C19 C18 O6 178.7(7) . . . . ?
C27 N4 C28 C29 -13.3(12) . . . . ?
C27 N4 C28 C33 163.9(8) . . . . ?
C27 N4 C25 N3 0.6(10) . . . . ?
C30 C29 C28 N4 174.3(7) . . . . ?
C30 C29 C28 C33 -2.9(12) . . . . ?
C30 C31 C34 Gd1 -107.9(17) . . . 1_656 ?
C30 C31 C34 O7 172.7(7) . . . . ?
C30 C31 C34 O8 -9.2(12) . . . . ?
C23 C24 C19 C20 -0.7(12) . . . . ?
C23 C24 C19 C18 177.4(7) . . . . ?
C29 C30 C31 C32 3.1(11) . . . . ?
C29 C30 C31 C34 -174.4(7) . . . . ?
C29 C28 C33 C32 3.3(12) . . . . ?
C28 N4 C27 C26 -175.1(7) . . . . ?
C28 N4 C25 N3 174.7(7) . . . . ?
C28 C33 C32 C31 -0.5(12) . . . . ?
C19 C20 C21 C22 1.6(12) . . . . ?
C19 C24 C23 C22 -2.3(13) . . . . ?
C26 N3 C22 C23 144.3(8) . . . . ?
C26 N3 C22 C21 -36.5(11) . . . . ?
C26 N3 C25 N4 -0.1(10) . . . . ?
C33 C32 C31 C30 -2.6(12) . . . . ?
C33 C32 C31 C34 174.9(7) . . . . ?
C21 C20 C19 C24 1.0(12) . . . . ?
C21 C20 C19 C18 -177.1(8) . . . . ?
C32 C31 C34 Gd1 75(2) . . . 1_656 ?
C32 C31 C34 O7 -4.7(11) . . . . ?
C32 C31 C34 O8 173.3(7) . . . . ?
C22 N3 C26 C27 179.9(8) . . . . ?
C22 N3 C25 N4 179.5(7) . . . . ?
C31 C30 C29 C28 -0.5(11) . . . . ?
C25 N4 C27 C26 -0.9(10) . . . . ?
C25 N4 C28 C29 173.5(8) . . . . ?
C25 N4 C28 C33 -9.2(12) . . . . ?
C25 N3 C26 C27 -0.5(10) . . . . ?
C25 N3 C22 C23 -35.3(12) . . . . ?
C25 N3 C22 C21 143.9(8) . . . . ?
N2 C11 C16 C15 -177.7(7) . . . . ?
N2 C11 C12 C13 177.5(7) . . . . ?
N2 C10 C9 N1 0.6(9) . . . . ?
N1 C5 C4 C3 -176.6(7) . . . . ?
N1 C5 C6 C7 175.5(7) . . . . ?
C14 C15 C16 C11 1.3(12) . . . . ?
C17 C14 C15 C16 -179.0(7) . . . . ?
C17 C14 C13 C12 178.9(7) . . . . ?
C2 C3 C4 C5 0.3(12) . . . . ?
C2 C7 C6 C5 2.1(13) . . . . ?
C3 C2 C1 O1 -149.1(7) . . . . ?
C3 C2 C1 O2 27.9(10) . . . . ?
C3 C2 C7 C6 0.1(13) . . . . ?
C15 C14 C17 O3 3.2(11) . . . . ?
C15 C14 C17 O4 -175.1(7) . . . . ?
C15 C14 C13 C12 2.2(12) . . . . ?
C11 N2 C8 N1 174.0(7) . . . . ?
C11 N2 C10 C9 -174.7(7) . . . . ?
C11 C12 C13 C14 -1.0(12) . . . . ?
C1 C2 C3 C4 178.9(7) . . . . ?
C1 C2 C7 C6 179.8(7) . . . . ?
C5 N1 C8 N2 -174.9(7) . . . . ?
C5 N1 C9 C10 175.2(7) . . . . ?
C8 N2 C11 C16 -35.6(11) . . . . ?
C8 N2 C11 C12 146.8(8) . . . . ?
C8 N2 C10 C9 0.1(9) . . . . ?
C8 N1 C5 C4 -141.7(8) . . . . ?
C8 N1 C5 C6 39.6(11) . . . . ?
C8 N1 C9 C10 -1.1(9) . . . . ?
C16 C11 C12 C13 0.0(12) . . . . ?
C12 C11 C16 C15 -0.1(12) . . . . ?
C4 C5 C6 C7 -3.2(12) . . . . ?
C7 C2 C3 C4 -1.3(12) . . . . ?
C7 C2 C1 O1 31.1(11) . . . . ?
C7 C2 C1 O2 -151.9(8) . . . . ?
C10 N2 C11 C16 138.4(8) . . . . ?
C10 N2 C11 C12 -39.3(11) . . . . ?
C10 N2 C8 N1 -0.8(9) . . . . ?
C13 C14 C17 O3 -173.5(7) . . . . ?
C13 C14 C17 O4 8.2(11) . . . . ?
C13 C14 C15 C16 -2.3(12) . . . . ?
C9 N1 C5 C4 42.8(11) . . . . ?
C9 N1 C5 C6 -135.9(8) . . . . ?
C9 N1 C8 N2 1.1(9) . . . . ?
C6 C5 C4 C3 2.0(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 'Hydrothermal synthesis method'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_p21nnnnn
_database_code_depnum_ccdc_archive 'CCDC 1441603'
_audit_update_record             
;
2015-12-09 deposited with the CCDC.
2015-12-30 downloaded from the CCDC.
;
_audit_creation_date             2015-11-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'Br, C34 H24 Gd N4 O9, H2 O'
_chemical_formula_sum            'C34 H26 Br Gd N4 O10'
_chemical_formula_weight         887.75
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.865(13)
_cell_length_b                   20.83(3)
_cell_length_c                   18.31(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.81(6)
_cell_angle_gamma                90
_cell_volume                     3139(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1806
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.578
_cell_measurement_theta_min      2.397
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.455
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.5468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1248 before and 0.0724 after correction.
The Ratio of minimum to maximum transmission is 0.7341.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1121
_diffrn_reflns_av_unetI/netI     0.1178
_diffrn_reflns_Laue_measured_fraction_full 0.814
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19657
_diffrn_reflns_point_group_measured_fraction_full 0.814
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.586
_diffrn_reflns_theta_min         1.546
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.814
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3172
_reflns_number_total             4622
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.046
_refine_diff_density_min         -1.372
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         4622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.009
_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)]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1174
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O10(H10A,H10B)
2.b Rotating group:
 O9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C21(H21), C20(H20), C27(H27), C26(H26), C29(H29), C25(H25),
 C32(H32), C30(H30), C33(H33), C23(H23), C15(H15), C12(H12), C8(H8), C16(H16),
 C13(H13), C4(H4), C6(H6), C3(H3), C10(H10), C7(H7)
;
_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
Br2 Br 0.5000 0.5000 0.5000 0.0697(5) Uani 1 2 d S T P . .
O8 O -0.2358(7) 0.5786(3) 0.0444(3) 0.0442(17) Uani 1 1 d . . . . .
O7 O -0.0181(6) 0.5177(3) 0.0737(3) 0.0345(15) Uani 1 1 d . . . . .
O6 O 0.8378(8) 0.6768(3) 0.8827(3) 0.0475(17) Uani 1 1 d . . . . .
O5 O 0.7750(7) 0.5721(3) 0.8771(3) 0.0422(16) Uani 1 1 d . . . . .
C31 C -0.0499(10) 0.5779(4) 0.1794(4) 0.032(2) Uani 1 1 d . . . . .
C24 C 0.5491(11) 0.5856(5) 0.7209(5) 0.046(3) Uani 1 1 d . . . . .
H24 H 0.5670 0.5449 0.7435 0.055 Uiso 1 1 calc R . . . .
C18 C 0.7598(10) 0.6296(5) 0.8482(5) 0.034(2) Uani 1 1 d . . . . .
C21 C 0.5005(12) 0.7058(5) 0.6516(5) 0.053(3) Uani 1 1 d . . . . .
H21 H 0.4855 0.7460 0.6278 0.063 Uiso 1 1 calc R . . . .
C20 C 0.6125(10) 0.6967(5) 0.7265(4) 0.043(3) Uani 1 1 d . . . . .
H20 H 0.6719 0.7319 0.7535 0.052 Uiso 1 1 calc R . . . .
N3 N 0.2847(8) 0.6629(4) 0.5346(4) 0.0379(19) Uani 1 1 d . . . . .
C22 C 0.4103(10) 0.6530(5) 0.6123(4) 0.036(2) Uani 1 1 d . . . . .
C27 C 0.0873(11) 0.7076(5) 0.4353(5) 0.050(3) Uani 1 1 d . . . . .
H27 H 0.0077 0.7356 0.4041 0.060 Uiso 1 1 calc R . . . .
N4 N 0.1280(8) 0.6481(4) 0.4137(3) 0.0361(19) Uani 1 1 d . . . . .
C28 C 0.0615(10) 0.6212(4) 0.3348(4) 0.034(2) Uani 1 1 d . . . . .
C26 C 0.1883(12) 0.7166(5) 0.5120(5) 0.052(3) Uani 1 1 d . . . . .
H26 H 0.1911 0.7523 0.5429 0.062 Uiso 1 1 calc R . . . .
C29 C -0.0791(11) 0.6467(5) 0.2805(4) 0.041(2) Uani 1 1 d . . . . .
H29 H -0.1365 0.6780 0.2957 0.050 Uiso 1 1 calc R . . . .
C25 C 0.2441(10) 0.6223(5) 0.4752(5) 0.041(2) Uani 1 1 d . . . . .
H25 H 0.2897 0.5819 0.4762 0.049 Uiso 1 1 calc R . . . .
C19 C 0.6406(10) 0.6374(5) 0.7634(4) 0.034(2) Uani 1 1 d . . . . .
C32 C 0.0840(10) 0.5493(5) 0.2369(4) 0.040(2) Uani 1 1 d . . . . .
H32 H 0.1368 0.5154 0.2232 0.048 Uiso 1 1 calc R . . . .
C30 C -0.1353(10) 0.6252(5) 0.2020(4) 0.039(2) Uani 1 1 d . . . . .
H30 H -0.2294 0.6427 0.1651 0.047 Uiso 1 1 calc R . . . .
C33 C 0.1396(11) 0.5706(4) 0.3140(4) 0.039(2) Uani 1 1 d . . . . .
H33 H 0.2290 0.5510 0.3518 0.047 Uiso 1 1 calc R . . . .
C34 C -0.1051(11) 0.5579(4) 0.0946(4) 0.035(2) Uani 1 1 d . . . . .
C23 C 0.4329(11) 0.5932(5) 0.6462(4) 0.044(3) Uani 1 1 d . . . . .
H23 H 0.3711 0.5585 0.6194 0.052 Uiso 1 1 calc R . . . .
O10 O 0.4997(12) 0.8273(4) 0.5311(5) 0.080(2) Uani 1 1 d . . . . .
H10A H 0.5442 0.8603 0.5575 0.120 Uiso 1 1 d G . . . .
H10B H 0.4906 0.8322 0.4836 0.120 Uiso 1 1 d G . . . .
Br1 Br 0.0000 0.5000 0.5000 0.0562(4) Uani 1 2 d S T P . .
Gd2 Gd 0.75653(5) 0.48718(2) 0.94991(2) 0.02757(17) Uani 1 1 d . . . . .
O1 O 0.4853(7) 0.5192(3) 0.8870(3) 0.0473(17) Uani 1 1 d . . . . .
O9 O 0.8873(7) 0.3804(3) 0.9946(3) 0.0394(15) Uani 1 1 d . . . . .
H9A H 0.9826 0.3855 1.0306 0.059 Uiso 1 1 d GR . . . .
H9B H 0.8972 0.3602 0.9554 0.059 Uiso 1 1 d GR . . . .
O2 O 0.3518(7) 0.5544(3) 0.9622(3) 0.0391(16) Uani 1 1 d . . . . .
O3 O -0.6608(7) 0.5825(3) 0.1559(3) 0.0384(15) Uani 1 1 d . . . . .
O4 O -0.7852(7) 0.6770(3) 0.1486(3) 0.0440(16) Uani 1 1 d . . . . .
N2 N -0.2607(8) 0.6834(4) 0.5042(4) 0.0363(19) Uani 1 1 d . . . . .
N1 N -0.0907(8) 0.6665(4) 0.6226(4) 0.0365(19) Uani 1 1 d . . . . .
C17 C -0.6836(10) 0.6371(5) 0.1836(5) 0.033(2) Uani 1 1 d . . . . .
C15 C -0.4496(10) 0.6064(4) 0.3084(4) 0.037(2) Uani 1 1 d . . . . .
H15 H -0.4356 0.5698 0.2825 0.044 Uiso 1 1 calc R . . . .
C14 C -0.5712(10) 0.6490(5) 0.2690(4) 0.033(2) Uani 1 1 d . . . . .
C11 C -0.3711(10) 0.6716(5) 0.4241(4) 0.037(2) Uani 1 1 d . . . . .
C2 C 0.2447(10) 0.5784(4) 0.8265(4) 0.030(2) Uani 1 1 d . . . . .
C5 C 0.0192(10) 0.6348(4) 0.6932(4) 0.033(2) Uani 1 1 d . . . . .
C1 C 0.3718(11) 0.5484(4) 0.8976(5) 0.037(2) Uani 1 1 d . . . . .
C12 C -0.4943(11) 0.7143(5) 0.3869(5) 0.045(3) Uani 1 1 d . . . . .
H12 H -0.5103 0.7503 0.4132 0.054 Uiso 1 1 calc R . . . .
C8 C -0.1950(11) 0.6389(5) 0.5596(5) 0.041(2) Uani 1 1 d . . . . .
H8 H -0.2195 0.5953 0.5544 0.050 Uiso 1 1 calc R . . . .
C16 C -0.3466(11) 0.6167(5) 0.3863(4) 0.047(3) Uani 1 1 d . . . . .
H16 H -0.2641 0.5879 0.4122 0.057 Uiso 1 1 calc R . . . .
C13 C -0.5954(10) 0.7022(5) 0.3084(5) 0.041(2) Uani 1 1 d . . . . .
H13 H -0.6798 0.7304 0.2827 0.049 Uiso 1 1 calc R . . . .
C4 C 0.0537(11) 0.6642(4) 0.7660(4) 0.042(2) Uani 1 1 d . . . . .
H4 H 0.0036 0.7025 0.7702 0.050 Uiso 1 1 calc R . . . .
C6 C 0.0918(11) 0.5792(5) 0.6859(5) 0.046(3) Uani 1 1 d . . . . .
H6 H 0.0652 0.5602 0.6367 0.055 Uiso 1 1 calc R . . . .
C3 C 0.1645(11) 0.6348(5) 0.8318(4) 0.041(2) Uani 1 1 d . . . . .
H3 H 0.1861 0.6532 0.8810 0.049 Uiso 1 1 calc R . . . .
C10 C -0.1972(11) 0.7415(5) 0.5327(4) 0.045(3) Uani 1 1 d . . . . .
H10 H -0.2210 0.7803 0.5057 0.054 Uiso 1 1 calc R . . . .
C7 C 0.2064(11) 0.5508(5) 0.7521(5) 0.048(3) Uani 1 1 d . . . . .
H7 H 0.2579 0.5131 0.7469 0.058 Uiso 1 1 calc R . . . .
C9 C -0.0925(11) 0.7326(5) 0.6079(5) 0.042(3) Uani 1 1 d . . . . .
H9 H -0.014(10) 0.760(4) 0.652(4) 0.051 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
O8 C34 1.257(10) . ?
O8 Gd2 2.558(6) 1_454 ?
O7 C34 1.289(10) . ?
O7 Gd2 2.484(6) 1_454 ?
O7 Gd2 2.514(6) 3_666 ?
O6 C18 1.232(10) . ?
O5 C18 1.295(10) . ?
O5 Gd2 2.258(7) . ?
C31 C32 1.394(11) . ?
C31 C30 1.397(11) . ?
C31 C34 1.504(10) . ?
C24 H24 0.9300 . ?
C24 C19 1.400(12) . ?
C24 C23 1.382(11) . ?
C18 C19 1.527(11) . ?
C21 H21 0.9300 . ?
C21 C20 1.376(11) . ?
C21 C22 1.392(12) . ?
C20 H20 0.9300 . ?
C20 C19 1.387(12) . ?
N3 C22 1.460(10) . ?
N3 C26 1.374(11) . ?
N3 C25 1.319(10) . ?
C22 C23 1.372(12) . ?
C27 H27 0.9300 . ?
C27 N4 1.388(11) . ?
C27 C26 1.369(12) . ?
N4 C28 1.454(10) . ?
N4 C25 1.325(10) . ?
C28 C29 1.380(11) . ?
C28 C33 1.390(11) . ?
C26 H26 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.409(10) . ?
C25 H25 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.383(11) . ?
C30 H30 0.9300 . ?
C33 H33 0.9300 . ?
C34 Gd2 2.876(9) 1_454 ?
C23 H23 0.9300 . ?
O10 H10A 0.8497 . ?
O10 H10B 0.8499 . ?
Gd2 O8 2.558(6) 1_656 ?
Gd2 O7 2.514(6) 3_666 ?
Gd2 O7 2.484(6) 1_656 ?
Gd2 C34 2.876(9) 1_656 ?
Gd2 Gd2 4.050(6) 3_767 ?
Gd2 O1 2.345(7) . ?
Gd2 O9 2.502(6) . ?
Gd2 O2 2.326(6) 3_667 ?
Gd2 O3 2.316(6) 3_566 ?
O1 C1 1.250(10) . ?
O9 H9A 0.8638 . ?
O9 H9B 0.8637 . ?
O2 Gd2 2.326(6) 3_667 ?
O2 C1 1.266(9) . ?
O3 Gd2 2.316(6) 3_566 ?
O3 C17 1.290(10) . ?
O4 C17 1.219(10) . ?
N2 C11 1.450(10) . ?
N2 C8 1.338(10) . ?
N2 C10 1.356(11) . ?
N1 C5 1.456(10) . ?
N1 C8 1.312(10) . ?
N1 C9 1.403(12) . ?
C17 C14 1.530(11) . ?
C15 H15 0.9300 . ?
C15 C14 1.375(11) . ?
C15 C16 1.394(11) . ?
C14 C13 1.382(12) . ?
C11 C12 1.375(12) . ?
C11 C16 1.395(12) . ?
C2 C1 1.505(11) . ?
C2 C3 1.397(12) . ?
C2 C7 1.398(11) . ?
C5 C4 1.394(11) . ?
C5 C6 1.355(12) . ?
C12 H12 0.9300 . ?
C12 C13 1.405(11) . ?
C8 H8 0.9300 . ?
C16 H16 0.9300 . ?
C13 H13 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.383(11) . ?
C6 H6 0.9300 . ?
C6 C7 1.393(12) . ?
C3 H3 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.358(11) . ?
C7 H7 0.9300 . ?
C9 H9 1.02(8) . ?

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
C34 O8 Gd2 91.3(5) . 1_454 ?
C34 O7 Gd2 94.0(5) . 1_454 ?
C34 O7 Gd2 140.3(5) . 3_666 ?
Gd2 O7 Gd2 108.3(2) 1_454 3_666 ?
C18 O5 Gd2 161.1(5) . . ?
C32 C31 C30 118.8(7) . . ?
C32 C31 C34 121.4(8) . . ?
C30 C31 C34 119.8(8) . . ?
C19 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C23 C24 C19 121.7(9) . . ?
O6 C18 O5 125.0(8) . . ?
O6 C18 C19 118.8(9) . . ?
O5 C18 C19 116.2(8) . . ?
C20 C21 H21 121.0 . . ?
C20 C21 C22 118.0(9) . . ?
C22 C21 H21 121.0 . . ?
C21 C20 H20 118.6 . . ?
C21 C20 C19 122.8(9) . . ?
C19 C20 H20 118.6 . . ?
C26 N3 C22 124.9(7) . . ?
C25 N3 C22 126.1(8) . . ?
C25 N3 C26 108.9(7) . . ?
C21 C22 N3 118.4(8) . . ?
C23 C22 C21 121.6(8) . . ?
C23 C22 N3 120.0(8) . . ?
N4 C27 H27 127.0 . . ?
C26 C27 H27 127.0 . . ?
C26 C27 N4 106.0(8) . . ?
C27 N4 C28 125.1(7) . . ?
C25 N4 C27 108.8(7) . . ?
C25 N4 C28 126.0(8) . . ?
C29 C28 N4 119.4(8) . . ?
C29 C28 C33 120.2(7) . . ?
C33 C28 N4 120.4(7) . . ?
N3 C26 H26 126.5 . . ?
C27 C26 N3 107.1(8) . . ?
C27 C26 H26 126.5 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.7(8) . . ?
C30 C29 H29 120.2 . . ?
N3 C25 N4 109.2(8) . . ?
N3 C25 H25 125.4 . . ?
N4 C25 H25 125.4 . . ?
C24 C19 C18 121.5(9) . . ?
C20 C19 C24 117.0(8) . . ?
C20 C19 C18 121.4(8) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 120.9(8) . . ?
C33 C32 H32 119.5 . . ?
C31 C30 C29 120.1(8) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C28 C33 H33 120.1 . . ?
C32 C33 C28 119.9(8) . . ?
C32 C33 H33 120.1 . . ?
O8 C34 O7 119.8(7) . . ?
O8 C34 C31 121.1(8) . . ?
O8 C34 Gd2 62.7(4) . 1_454 ?
O7 C34 C31 119.0(8) . . ?
O7 C34 Gd2 59.5(4) . 1_454 ?
C31 C34 Gd2 163.1(6) . 1_454 ?
C24 C23 H23 120.6 . . ?
C22 C23 C24 118.8(9) . . ?
C22 C23 H23 120.6 . . ?
H10A O10 H10B 109.5 . . ?
O8 Gd2 C34 25.9(2) 1_656 1_656 ?
O8 Gd2 Gd2 80.75(14) 1_656 3_767 ?
O7 Gd2 O8 51.80(19) 1_656 1_656 ?
O7 Gd2 O8 110.61(19) 3_666 1_656 ?
O7 Gd2 O7 71.7(2) 1_656 3_666 ?
O7 Gd2 C34 26.5(2) 1_656 1_656 ?
O7 Gd2 C34 94.3(2) 3_666 1_656 ?
O7 Gd2 Gd2 35.62(13) 3_666 3_767 ?
O7 Gd2 Gd2 36.11(12) 1_656 3_767 ?
O7 Gd2 O9 79.1(2) 1_656 . ?
O5 Gd2 O8 80.0(2) . 1_656 ?
O5 Gd2 O7 69.9(2) . 3_666 ?
O5 Gd2 O7 97.4(2) . 1_656 ?
O5 Gd2 C34 92.5(3) . 1_656 ?
O5 Gd2 Gd2 82.25(15) . 3_767 ?
O5 Gd2 O1 76.9(2) . . ?
O5 Gd2 O9 139.8(2) . . ?
O5 Gd2 O2 147.1(2) . 3_667 ?
O5 Gd2 O3 94.7(2) . 3_566 ?
C34 Gd2 Gd2 59.83(19) 1_656 3_767 ?
O1 Gd2 O8 83.4(2) . 1_656 ?
O1 Gd2 O7 140.38(19) . 3_666 ?
O1 Gd2 O7 134.9(2) . 1_656 ?
O1 Gd2 C34 108.4(3) . 1_656 ?
O1 Gd2 Gd2 155.65(17) . 3_767 ?
O1 Gd2 O9 132.8(2) . . ?
O9 Gd2 O8 123.3(2) . 1_656 ?
O9 Gd2 O7 71.06(19) . 3_666 ?
O9 Gd2 C34 99.6(2) . 1_656 ?
O9 Gd2 Gd2 71.50(15) . 3_767 ?
O2 Gd2 O8 73.9(2) 3_667 1_656 ?
O2 Gd2 O7 82.1(2) 3_667 1_656 ?
O2 Gd2 O7 138.44(19) 3_667 3_666 ?
O2 Gd2 C34 72.4(2) 3_667 1_656 ?
O2 Gd2 Gd2 112.35(17) 3_667 3_767 ?
O2 Gd2 O1 80.5(2) 3_667 . ?
O2 Gd2 O9 72.7(2) 3_667 . ?
O3 Gd2 O8 160.5(2) 3_566 1_656 ?
O3 Gd2 O7 147.6(2) 3_566 1_656 ?
O3 Gd2 O7 84.6(2) 3_566 3_666 ?
O3 Gd2 C34 171.9(2) 3_566 1_656 ?
O3 Gd2 Gd2 117.33(15) 3_566 3_767 ?
O3 Gd2 O1 77.1(2) 3_566 . ?
O3 Gd2 O9 72.4(2) 3_566 . ?
O3 Gd2 O2 103.2(2) 3_566 3_667 ?
C1 O1 Gd2 143.1(5) . . ?
Gd2 O9 H9A 110.0 . . ?
Gd2 O9 H9B 109.8 . . ?
H9A O9 H9B 108.8 . . ?
C1 O2 Gd2 147.9(6) . 3_667 ?
C17 O3 Gd2 145.0(5) . 3_566 ?
C8 N2 C11 126.2(8) . . ?
C8 N2 C10 109.0(7) . . ?
C10 N2 C11 124.6(7) . . ?
C8 N1 C5 127.0(8) . . ?
C8 N1 C9 107.9(7) . . ?
C9 N1 C5 124.8(7) . . ?
O3 C17 C14 114.0(8) . . ?
O4 C17 O3 126.0(7) . . ?
O4 C17 C14 120.0(8) . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.7(8) . . ?
C16 C15 H15 119.2 . . ?
C15 C14 C17 121.2(8) . . ?
C15 C14 C13 119.1(7) . . ?
C13 C14 C17 119.7(8) . . ?
C12 C11 N2 120.3(8) . . ?
C12 C11 C16 121.7(8) . . ?
C16 C11 N2 118.0(8) . . ?
C3 C2 C1 121.7(7) . . ?
C3 C2 C7 118.0(7) . . ?
C7 C2 C1 120.3(8) . . ?
C4 C5 N1 119.2(8) . . ?
C6 C5 N1 119.0(7) . . ?
C6 C5 C4 121.7(8) . . ?
O1 C1 O2 126.3(8) . . ?
O1 C1 C2 117.1(7) . . ?
O2 C1 C2 116.6(8) . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.6(9) . . ?
C13 C12 H12 120.7 . . ?
N2 C8 H8 125.4 . . ?
N1 C8 N2 109.2(8) . . ?
N1 C8 H8 125.4 . . ?
C15 C16 C11 118.1(8) . . ?
C15 C16 H16 121.0 . . ?
C11 C16 H16 121.0 . . ?
C14 C13 C12 120.9(8) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C5 C4 H4 120.9 . . ?
C3 C4 C5 118.2(8) . . ?
C3 C4 H4 120.9 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(8) . . ?
C7 C6 H6 120.1 . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.8(8) . . ?
C4 C3 H3 119.1 . . ?
N2 C10 H10 126.3 . . ?
N2 C10 C9 107.4(9) . . ?
C9 C10 H10 126.3 . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.5(9) . . ?
C6 C7 H7 119.8 . . ?
N1 C9 H9 116(5) . . ?
C10 C9 N1 106.4(8) . . ?
C10 C9 H9 138(5) . . ?

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
O6 C18 C19 C24 179.7(8) . . . . ?
O6 C18 C19 C20 -3.4(13) . . . . ?
O5 C18 C19 C24 2.2(12) . . . . ?
O5 C18 C19 C20 179.1(8) . . . . ?
C31 C32 C33 C28 -0.1(14) . . . . ?
C21 C20 C19 C24 0.1(14) . . . . ?
C21 C20 C19 C18 -177.0(8) . . . . ?
C21 C22 C23 C24 -0.5(14) . . . . ?
C20 C21 C22 N3 176.5(8) . . . . ?
C20 C21 C22 C23 -1.0(14) . . . . ?
N3 C22 C23 C24 -177.9(8) . . . . ?
C22 C21 C20 C19 1.2(15) . . . . ?
C22 N3 C26 C27 179.7(8) . . . . ?
C22 N3 C25 N4 -178.6(8) . . . . ?
C27 N4 C28 C29 -17.0(13) . . . . ?
C27 N4 C28 C33 162.4(9) . . . . ?
C27 N4 C25 N3 -2.2(11) . . . . ?
N4 C27 C26 N3 -0.6(11) . . . . ?
N4 C28 C29 C30 173.7(8) . . . . ?
N4 C28 C33 C32 -174.0(8) . . . . ?
C28 N4 C25 N3 173.7(7) . . . . ?
C28 C29 C30 C31 0.7(14) . . . . ?
C26 N3 C22 C21 -35.7(13) . . . . ?
C26 N3 C22 C23 141.8(10) . . . . ?
C26 N3 C25 N4 1.8(11) . . . . ?
C26 C27 N4 C28 -174.2(8) . . . . ?
C26 C27 N4 C25 1.7(11) . . . . ?
C29 C28 C33 C32 5.5(14) . . . . ?
C25 N3 C22 C21 144.8(9) . . . . ?
C25 N3 C22 C23 -37.6(13) . . . . ?
C25 N3 C26 C27 -0.7(11) . . . . ?
C25 N4 C28 C29 167.7(9) . . . . ?
C25 N4 C28 C33 -12.8(13) . . . . ?
C19 C24 C23 C22 1.8(14) . . . . ?
C32 C31 C30 C29 4.6(13) . . . . ?
C32 C31 C34 O8 172.2(9) . . . . ?
C32 C31 C34 O7 -6.4(12) . . . . ?
C32 C31 C34 Gd2 74(2) . . . 1_454 ?
C30 C31 C32 C33 -4.9(13) . . . . ?
C30 C31 C34 O8 -6.7(13) . . . . ?
C30 C31 C34 O7 174.7(8) . . . . ?
C30 C31 C34 Gd2 -105(2) . . . 1_454 ?
C33 C28 C29 C30 -5.7(14) . . . . ?
C34 C31 C32 C33 176.2(8) . . . . ?
C34 C31 C30 C29 -176.5(8) . . . . ?
C23 C24 C19 C18 175.4(8) . . . . ?
C23 C24 C19 C20 -1.6(14) . . . . ?
Gd2 O8 C34 O7 17.4(8) 1_454 . . . ?
Gd2 O8 C34 C31 -161.1(7) 1_454 . . . ?
Gd2 O7 C34 O8 107.2(9) 3_666 . . . ?
Gd2 O7 C34 O8 -18.0(8) 1_454 . . . ?
Gd2 O7 C34 C31 160.6(7) 1_454 . . . ?
Gd2 O7 C34 C31 -74.3(10) 3_666 . . . ?
Gd2 O7 C34 Gd2 125.2(7) 3_666 . . 1_454 ?
Gd2 O5 C18 O6 74(2) . . . . ?
Gd2 O5 C18 C19 -108.4(16) . . . . ?
Gd2 O1 C1 O2 -27.0(16) . . . . ?
Gd2 O1 C1 C2 154.2(7) . . . . ?
Gd2 O2 C1 O1 -88.2(13) 3_667 . . . ?
Gd2 O2 C1 C2 90.6(12) 3_667 . . . ?
Gd2 O3 C17 O4 -5.3(16) 3_566 . . . ?
Gd2 O3 C17 C14 173.3(6) 3_566 . . . ?
O3 C17 C14 C15 5.0(12) . . . . ?
O3 C17 C14 C13 -172.7(8) . . . . ?
O4 C17 C14 C15 -176.3(8) . . . . ?
O4 C17 C14 C13 6.0(13) . . . . ?
N2 C11 C12 C13 178.0(8) . . . . ?
N2 C11 C16 C15 -178.1(8) . . . . ?
N2 C10 C9 N1 2.3(10) . . . . ?
N1 C5 C4 C3 -176.9(8) . . . . ?
N1 C5 C6 C7 175.3(8) . . . . ?
C17 C14 C13 C12 179.9(8) . . . . ?
C15 C14 C13 C12 2.1(14) . . . . ?
C14 C15 C16 C11 0.6(14) . . . . ?
C11 N2 C8 N1 174.6(7) . . . . ?
C11 N2 C10 C9 -176.3(8) . . . . ?
C11 C12 C13 C14 -0.5(14) . . . . ?
C5 N1 C8 N2 -173.2(7) . . . . ?
C5 N1 C9 C10 172.6(8) . . . . ?
C5 C4 C3 C2 2.0(14) . . . . ?
C5 C6 C7 C2 1.4(15) . . . . ?
C1 C2 C3 C4 176.6(8) . . . . ?
C1 C2 C7 C6 -178.3(9) . . . . ?
C12 C11 C16 C15 1.1(14) . . . . ?
C8 N2 C11 C12 144.4(9) . . . . ?
C8 N2 C11 C16 -36.5(13) . . . . ?
C8 N2 C10 C9 -1.2(11) . . . . ?
C8 N1 C5 C4 -145.1(9) . . . . ?
C8 N1 C5 C6 38.4(13) . . . . ?
C8 N1 C9 C10 -2.5(10) . . . . ?
C16 C15 C14 C17 -179.9(8) . . . . ?
C16 C15 C14 C13 -2.2(14) . . . . ?
C16 C11 C12 C13 -1.1(14) . . . . ?
C4 C5 C6 C7 -1.2(15) . . . . ?
C6 C5 C4 C3 -0.4(14) . . . . ?
C3 C2 C1 O1 -147.8(9) . . . . ?
C3 C2 C1 O2 33.3(12) . . . . ?
C3 C2 C7 C6 0.1(14) . . . . ?
C10 N2 C11 C12 -41.4(13) . . . . ?
C10 N2 C11 C16 137.8(9) . . . . ?
C10 N2 C8 N1 -0.4(10) . . . . ?
C7 C2 C1 O1 30.6(12) . . . . ?
C7 C2 C1 O2 -148.3(8) . . . . ?
C7 C2 C3 C4 -1.8(14) . . . . ?
C9 N1 C5 C4 40.7(12) . . . . ?
C9 N1 C5 C6 -135.9(9) . . . . ?
C9 N1 C8 N2 1.8(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Hydrothermal synthesis method'
_exptl_crystal_preparation       Luminescent
