# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_EuS
_database_code_depnum_ccdc_archive 'CCDC 2313857'
loop_
_audit_author_name
_audit_author_address
'Yuxin Tang'
;Jilin University
China
;
_audit_update_record             
;
2024-01-28 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;
_audit_creation_date             2024-01-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        S-Eu
_chemical_formula_moiety         
'C42 H36 Cl2 Eu N6 O, C43 H38 Cl2 Eu N6 O, 2(Cl), 8(C H4 O), H2 O, 1[CH3OH]'
_chemical_formula_sum            'C94 H112 Cl6 Eu2 N12 O12'
_chemical_formula_weight         2118.57
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   18.1836(4)
_cell_length_b                   10.6889(3)
_cell_length_c                   25.5445(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.5940(10)
_cell_angle_gamma                90
_cell_volume                     4863.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    180.0
_cell_measurement_theta_max      25.012
_cell_measurement_theta_min      2.526
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.507
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0882 before and 0.0724 after correction.
The Ratio of minimum to maximum transmission is 0.8514.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            48433
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.039
_diffrn_reflns_theta_min         2.072
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.996
_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_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_full    0.965
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                15232
_reflns_number_total             17076
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 
;
 Flack x determined using 6296 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.002(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1134
_refine_ls_number_reflns         17076
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.052
_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)+(0.0255P)²+4.0627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0873
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups, All O(H,H,H,H,H)
  groups
2. Restrained distances
 O1-H1
 0.87 with sigma of 0.01
 H2A-Eu1
 2.95 with sigma of 0.02
 O10-C94
 1.43 with sigma of 0.02
 O9-C92
 1.43 with sigma of 0.02
 O8-C91
 1.43 with sigma of 0.02
 Eu2-H1
 3.043875 with sigma of 0.02
 C61-H1
 1.952699 with sigma of 0.02
 Eu1-H2A \\sim Eu1-H2B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C92) \\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8) \\sim Ueq, Uanis(C91) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Y: Eu1(-0.22208)
5.a Everything fixed:
 H10A, H5A, H4
5.b Riding coordinates:
 C92(H92A,H92B,H92C), O11(H11A,H11B)
5.c Free rotating group:
 O2(H2A,H2B)
5.d Ternary CH refined with riding coordinates:
 C18(H18), C20(H20), C30(H30), C32(H32), C58(H58), C80(H80), C82(H82), C47(H47)
5.e Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C10(H10), C16(H16), C24(H24), C26(H26), C34(H34), C38(H38),
 C42(H42), C44(H44), C50(H50), C52(H52), C54(H54), C56(H56), C64(H64), C66(H66),
  C68(H68), C70(H70), C72(H72), C74(H74), C76(H76), C78(H78), C84(H84),
 C43(H43), C11(H11), C23(H23), C3(H3), C49(H49), C25(H25), C51(H51), C13(H13),
 C27(H27), C55(H55), C7(H7), C57(H57), C29(H29), C59(H59), C15(H15), C31(H31),
 C63(H63), C2(H2), C33(H33), C67(H67), C17(H17), C69(H69), C35(H35), C71(H71),
 C9(H9), C73(H73), C37(H37), C75(H75), C19(H19), C77(H77), C39(H39), C79(H79),
 C5(H5), C81(H81), C41(H41), C83(H83), C21(H21)
5.f Tetrahedral OH refined with riding coordinates:
 O9(H9A)
5.g Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C), C86(H86A,H86B,H86C), C88(H88A,H88B,H88C), C87(H87A,H87B,
 H87C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C94(H94A,
 H94B,H94C)
5.h Idealised tetrahedral OH refined as rotating group:
 O3(H3A), O6(H6A), O7(H7A), O8(H8A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.22956(2) -0.2221 0.42116(2) 0.01723(11) Uani 1 1 d D . . . .
Eu2 Eu 0.26935(2) 0.17188(5) 0.08660(2) 0.01973(12) Uani 1 1 d D . . . .
Cl2 Cl 0.27944(13) -0.0728(2) 0.11580(8) 0.0277(5) Uani 1 1 d . . . . .
Cl4 Cl 0.20667(14) 0.0099(2) 0.38174(8) 0.0280(5) Uani 1 1 d . . . . .
Cl3 Cl 0.20658(13) -0.4729(2) 0.40724(8) 0.0304(5) Uani 1 1 d . . . . .
Cl1 Cl 0.26837(14) 0.3371(2) 0.00728(8) 0.0351(5) Uani 1 1 d . . . . .
Cl6 Cl 0.57204(15) 0.0469(3) 0.35389(11) 0.0475(7) Uani 1 1 d . . . . .
Cl5 Cl 0.8051(2) 0.1287(5) 0.26319(16) 0.1005(14) Uani 1 1 d . . . . .
O2 O 0.2821(3) -0.3287(6) 0.50474(19) 0.0306(13) Uani 1 1 d G . . . .
H2A H 0.2947 -0.2903 0.5353 0.046 Uiso 1 1 d DG U . . .
H2B H 0.2728 -0.4051 0.5132 0.046 Uiso 1 1 d DG U . . .
N9 N 0.0896(4) -0.2461(7) 0.3671(2) 0.0185(16) Uani 1 1 d . . . . .
N1 N 0.3026(4) 0.1563(8) 0.1903(2) 0.0201(16) Uani 1 1 d . . . . .
N12 N 0.3664(4) -0.1310(7) 0.4605(2) 0.0192(15) Uani 1 1 d . . . . .
N5 N 0.1308(4) 0.1436(7) 0.0375(3) 0.0222(17) Uani 1 1 d . . . . .
O1 O 0.2569(3) 0.3818(6) 0.1289(2) 0.0282(14) Uani 1 1 d D . . . .
H1 H 0.243(4) 0.382(3) 0.1599(17) 0.042 Uiso 1 1 d D U . . .
N8 N 0.1197(4) -0.1958(7) 0.4706(2) 0.0198(17) Uani 1 1 d . . . . .
N10 N 0.2033(4) -0.2430(7) 0.3158(2) 0.0204(17) Uani 1 1 d . . . . .
C1 C 0.1341(5) -0.2264(11) 0.2868(3) 0.0223(18) Uani 1 1 d . . . . .
N6 N 0.1586(4) 0.1701(8) 0.1413(2) 0.0218(15) Uani 1 1 d . . . . .
N4 N 0.2430(4) 0.0369(8) 0.0000(3) 0.0235(18) Uani 1 1 d . . . . .
N3 N 0.3845(4) 0.1016(7) 0.0450(3) 0.0252(18) Uani 1 1 d . . . . .
N7 N 0.2470(4) -0.0659(7) 0.5010(2) 0.0178(16) Uani 1 1 d . . . . .
C4 C 0.2510(5) 0.1206(8) 0.2187(3) 0.0206(19) Uani 1 1 d . . . . .
N2 N 0.4045(4) 0.2262(7) 0.1357(3) 0.0246(18) Uani 1 1 d . . . . .
C6 C 0.0740(5) -0.2373(11) 0.3161(3) 0.024(2) Uani 1 1 d . . . . .
H6 H 0.0232 -0.2379 0.2975 0.028 Uiso 1 1 calc R U . . .
N11 N 0.3400(4) -0.2725(6) 0.3746(3) 0.0204(16) Uani 1 1 d . . . . .
C8 C 0.2694(5) 0.0787(9) 0.2707(3) 0.027(2) Uani 1 1 d . . . . .
H8 H 0.2314 0.0534 0.2891 0.033 Uiso 1 1 calc R U . . .
C10 C 0.3747(4) -0.0444(8) 0.4946(3) 0.0212(18) Uani 1 1 d . . . . .
H10 H 0.4226 -0.0071 0.5061 0.025 Uiso 1 1 calc R U . . .
C12 C -0.0329(5) -0.3544(10) 0.3684(3) 0.024(2) Uani 1 1 d . . . . .
C14 C 0.4723(4) -0.3500(9) 0.3821(3) 0.023(2) Uani 1 1 d . . . . .
C16 C 0.1133(4) 0.0730(9) -0.0033(3) 0.0240(19) Uani 1 1 d . . . . .
H16 H 0.0619 0.0631 -0.0198 0.029 Uiso 1 1 calc R U . . .
C18 C 0.0775(4) 0.1821(9) 0.1157(3) 0.0239(18) Uani 1 1 d . . . . .
H18 H 0.0524 0.0992 0.1170 0.029 Uiso 1 1 calc R U . . .
C20 C 0.0234(4) -0.2565(8) 0.3934(3) 0.021(2) Uani 1 1 d . . . . .
H20 H -0.0028 -0.1737 0.3899 0.025 Uiso 1 1 calc R U . . .
C22 C 0.5081(5) 0.1698(10) 0.0233(3) 0.0258(19) Uani 1 1 d . . . . .
C24 C 0.2540(5) 0.1325(9) 0.5730(3) 0.029(2) Uani 1 1 d . . . . .
H24 H 0.2558 0.2016 0.5966 0.035 Uiso 1 1 calc R U . . .
C26 C -0.1006(5) -0.3196(12) 0.3374(3) 0.033(2) Uani 1 1 d . . . . .
H26 H -0.1134 -0.2336 0.3332 0.039 Uiso 1 1 calc R U . . .
C28 C 0.5025(5) -0.1961(8) 0.4878(3) 0.0232(19) Uani 1 1 d . . . . .
C30 C 0.4350(4) -0.1744(8) 0.4420(3) 0.0199(18) Uani 1 1 d . . . . .
H30 H 0.4490 -0.1098 0.4174 0.024 Uiso 1 1 calc R U . . .
C32 C 0.0741(4) 0.2181(9) 0.0574(3) 0.0213(19) Uani 1 1 d . . . . .
H32 H 0.0907 0.3074 0.0575 0.026 Uiso 1 1 calc R U . . .
C34 C 0.3978(5) 0.1136(9) 0.2685(3) 0.031(2) Uani 1 1 d . . . . .
H34 H 0.4495 0.1120 0.2851 0.037 Uiso 1 1 calc R U . . .
C36 C 0.3104(4) -0.0010(8) 0.5166(3) 0.0211(19) Uani 1 1 d . . . . .
C38 C -0.0158(5) -0.4797(11) 0.3741(4) 0.033(3) Uani 1 1 d . . . . .
H38 H 0.0311 -0.5045 0.3952 0.040 Uiso 1 1 calc R U . . .
C40 C 0.2611(5) -0.2443(8) 0.2902(3) 0.0220(19) Uani 1 1 d . . . . .
C42 C -0.0575(5) 0.1244(9) 0.0306(4) 0.032(2) Uani 1 1 d . . . . .
H42 H -0.0454 0.0645 0.0585 0.038 Uiso 1 1 calc R U . . .
C44 C 0.3436(5) 0.0740(9) 0.2956(3) 0.032(2) Uani 1 1 d . . . . .
H44 H 0.3575 0.0438 0.3312 0.038 Uiso 1 1 calc R U . . .
C46 C -0.0048(4) 0.2130(8) 0.0238(3) 0.0226(19) Uani 1 1 d . . . . .
C48 C 0.1707(5) 0.0073(9) -0.0248(3) 0.025(2) Uani 1 1 d . . . . .
C50 C 0.3753(5) 0.0258(9) 0.0051(3) 0.023(2) Uani 1 1 d . . . . .
H50 H 0.4172 -0.0029 -0.0086 0.028 Uiso 1 1 calc R U . . .
C52 C 0.6519(6) 0.3129(12) 0.1848(4) 0.039(3) Uani 1 1 d . . . . .
H52 H 0.6930 0.2645 0.2030 0.046 Uiso 1 1 calc R U . . .
C54 C 0.1790(5) -0.2099(9) 0.2052(3) 0.0276(19) Uani 1 1 d . . . . .
H54 H 0.1710 -0.1968 0.1677 0.033 Uiso 1 1 calc R U . . .
C56 C 0.4959(5) -0.2757(9) 0.5299(3) 0.029(2) Uani 1 1 d . . . . .
H56 H 0.4492 -0.3141 0.5311 0.034 Uiso 1 1 calc R U . . .
C58 C 0.4137(4) -0.2960(8) 0.4101(3) 0.0210(19) Uani 1 1 d . . . . .
H58 H 0.4049 -0.3604 0.4365 0.025 Uiso 1 1 calc R U . . .
C60 C 0.0381(5) 0.2789(10) 0.1440(3) 0.0271(19) Uani 1 1 d . . . . .
C62 C 0.1870(5) -0.0348(9) 0.5224(3) 0.022(2) Uani 1 1 d . . . . .
C64 C 0.4288(5) 0.1995(10) 0.1834(3) 0.026(2) Uani 1 1 d . . . . .
H64 H 0.4808 0.2067 0.1987 0.031 Uiso 1 1 calc R U . . .
C66 C 0.5149(5) -0.2745(10) 0.3551(3) 0.032(2) Uani 1 1 d . . . . .
H66 H 0.5124 -0.1861 0.3580 0.039 Uiso 1 1 calc R U . . .
C68 C -0.0639(5) -0.1860(9) 0.4771(3) 0.028(2) Uani 1 1 d . . . . .
H68 H -0.0685 -0.1319 0.4471 0.033 Uiso 1 1 calc R U . . .
C70 C 0.2511(5) -0.2287(10) 0.2348(3) 0.0279(19) Uani 1 1 d . . . . .
H70 H 0.2929 -0.2309 0.2177 0.033 Uiso 1 1 calc R U . . .
C72 C 0.3162(5) 0.0986(9) 0.5523(3) 0.026(2) Uani 1 1 d . . . . .
H72 H 0.3622 0.1428 0.5625 0.031 Uiso 1 1 calc R U . . .
C74 C 0.6330(5) -0.1645(11) 0.5274(4) 0.038(3) Uani 1 1 d . . . . .
H74 H 0.6799 -0.1265 0.5266 0.046 Uiso 1 1 calc R U . . .
C76 C 0.1891(5) 0.0625(9) 0.5579(3) 0.025(2) Uani 1 1 d . . . . .
H76 H 0.1460 0.0816 0.5722 0.030 Uiso 1 1 calc R U . . .
C78 C 0.1206(5) -0.1130(9) 0.5053(3) 0.021(2) Uani 1 1 d . . . . .
H78 H 0.0777 -0.1008 0.5207 0.026 Uiso 1 1 calc R U . . .
C80 C 0.0541(4) -0.2804(8) 0.4538(3) 0.0188(17) Uani 1 1 d . . . . .
H80 H 0.0738 -0.3680 0.4572 0.023 Uiso 1 1 calc R U . . .
C82 C 0.4622(4) 0.1442(9) 0.0662(3) 0.026(2) Uani 1 1 d . . . . .
H82 H 0.4885 0.0784 0.0908 0.031 Uiso 1 1 calc R U . . .
C84 C 0.4773(5) -0.4771(9) 0.3775(3) 0.033(2) Uani 1 1 d . . . . .
H84 H 0.4495 -0.5300 0.3963 0.039 Uiso 1 1 calc R U . . .
C85 C -0.0053(5) -0.2719(8) 0.4871(3) 0.022(2) Uani 1 1 d . . . . .
C43 C -0.1505(6) -0.4102(13) 0.3123(4) 0.045(3) Uani 1 1 d . . . . .
H43 H -0.1969 -0.3854 0.2907 0.054 Uiso 1 1 calc R U . . .
C11 C 0.5706(5) -0.1391(9) 0.4867(3) 0.028(2) Uani 1 1 d . . . . .
H11 H 0.5749 -0.0831 0.4586 0.034 Uiso 1 1 calc R U . . .
C45 C 0.3747(5) 0.1563(11) 0.2157(3) 0.027(2) Uani 1 1 d . . . . .
C23 C -0.0008(5) -0.3487(9) 0.5314(3) 0.029(2) Uani 1 1 d . . . . .
H23 H 0.0396 -0.4066 0.5396 0.035 Uiso 1 1 calc R U . . .
C47 C 0.4552(4) 0.2628(9) 0.0992(3) 0.0243(19) Uani 1 1 d . . . . .
H47 H 0.4281 0.3270 0.0740 0.029 Uiso 1 1 calc R U . . .
C3 C -0.0204(6) 0.2444(10) 0.1682(3) 0.030(2) Uani 1 1 d . . . . .
H3 H -0.0367 0.1598 0.1663 0.036 Uiso 1 1 calc R U . . .
C49 C -0.0555(6) 0.3312(12) 0.1954(4) 0.045(3) Uani 1 1 d . . . . .
H49 H -0.0957 0.3054 0.2116 0.054 Uiso 1 1 calc R U . . .
C25 C 0.1727(5) 0.1311(8) 0.1897(3) 0.0237(19) Uani 1 1 d . . . . .
H25 H 0.1328 0.1091 0.2068 0.028 Uiso 1 1 calc R U . . .
C51 C -0.1276(6) 0.1221(10) -0.0027(4) 0.041(3) Uani 1 1 d . . . . .
H51 H -0.1628 0.0599 0.0025 0.049 Uiso 1 1 calc R U . . .
C13 C 0.5884(5) 0.2514(11) 0.1553(3) 0.034(3) Uani 1 1 d . . . . .
H13 H 0.5864 0.1626 0.1542 0.041 Uiso 1 1 calc R U . . .
C53 C 0.2982(5) -0.0162(9) -0.0193(3) 0.022(2) Uani 1 1 d . . . . .
C27 C -0.1157(6) -0.1780(10) 0.5102(4) 0.034(3) Uani 1 1 d . . . . .
H27 H -0.1548 -0.1177 0.5029 0.041 Uiso 1 1 calc R U . . .
C55 C 0.3345(4) -0.2656(8) 0.3245(3) 0.0200(18) Uani 1 1 d . . . . .
H55 H 0.3778 -0.2743 0.3094 0.024 Uiso 1 1 calc R U . . .
C7 C -0.1109(6) -0.2552(10) 0.5527(4) 0.035(3) Uani 1 1 d . . . . .
H7 H -0.1467 -0.2496 0.5750 0.042 Uiso 1 1 calc R U . . .
C57 C 0.0619(5) 0.4015(10) 0.1477(4) 0.038(2) Uani 1 1 d . . . . .
H57 H 0.1028 0.4262 0.1321 0.046 Uiso 1 1 calc R U . . .
C29 C 0.5582(5) -0.2983(9) 0.5702(3) 0.034(2) Uani 1 1 d . . . . .
H29 H 0.5538 -0.3516 0.5992 0.041 Uiso 1 1 calc R U . . .
C59 C 0.6265(5) -0.2436(10) 0.5682(3) 0.037(2) Uani 1 1 d . . . . .
H59 H 0.6692 -0.2611 0.5954 0.044 Uiso 1 1 calc R U . . .
C15 C 0.2134(6) -0.1305(10) -0.0858(4) 0.038(3) Uani 1 1 d . . . . .
H15 H 0.2032 -0.1890 -0.1143 0.046 Uiso 1 1 calc R U . . .
C61 C 0.2951(7) 0.4982(10) 0.1232(4) 0.048(3) Uani 1 1 d D . . . .
H61A H 0.2969 0.5112 0.0855 0.072 Uiso 1 1 calc R U . . .
H61B H 0.3463 0.4947 0.1444 0.072 Uiso 1 1 calc R U . . .
H61C H 0.2679 0.5676 0.1357 0.072 Uiso 1 1 calc R U . . .
C31 C -0.0526(5) -0.3440(11) 0.5637(3) 0.035(2) Uani 1 1 d . . . . .
H31 H -0.0492 -0.3998 0.5930 0.041 Uiso 1 1 calc R U . . .
C63 C 0.1189(5) -0.2104(10) 0.2310(3) 0.028(2) Uani 1 1 d . . . . .
H63 H 0.0689 -0.2003 0.2116 0.034 Uiso 1 1 calc R U . . .
C2 C 0.4812(5) 0.2526(10) -0.0179(3) 0.035(2) Uani 1 1 d . . . . .
H2 H 0.4342 0.2929 -0.0199 0.042 Uiso 1 1 calc R U . . .
C65 C 0.5286(5) 0.3218(10) 0.1279(4) 0.028(2) Uani 1 1 d . . . . .
C33 C 0.5763(6) 0.1095(10) 0.0260(4) 0.032(2) Uani 1 1 d . . . . .
H33 H 0.5935 0.0511 0.0538 0.039 Uiso 1 1 calc R U . . .
C67 C -0.0249(5) 0.2990(10) -0.0172(3) 0.039(2) Uani 1 1 d . . . . .
H67 H 0.0102 0.3605 -0.0231 0.047 Uiso 1 1 calc R U . . .
C17 C 0.6197(6) 0.1340(12) -0.0119(4) 0.043(3) Uani 1 1 d . . . . .
H17 H 0.6666 0.0935 -0.0101 0.052 Uiso 1 1 calc R U . . .
C69 C -0.0659(6) -0.5710(11) 0.3496(4) 0.043(3) Uani 1 1 d . . . . .
H69 H -0.0535 -0.6571 0.3543 0.052 Uiso 1 1 calc R U . . .
C35 C 0.5637(6) -0.4543(14) 0.3196(4) 0.051(3) Uani 1 1 d . . . . .
H35 H 0.5948 -0.4902 0.2979 0.061 Uiso 1 1 calc R U . . .
C71 C 0.5335(6) 0.4504(11) 0.1298(4) 0.038(3) Uani 1 1 d . . . . .
H71 H 0.4934 0.4997 0.1107 0.046 Uiso 1 1 calc R U . . .
C9 C 0.5606(5) -0.3277(14) 0.3241(3) 0.044(3) Uani 1 1 d . . . . .
H9 H 0.5899 -0.2760 0.3060 0.053 Uiso 1 1 calc R U . . .
C73 C 0.2866(5) -0.1008(10) -0.0619(4) 0.034(2) Uani 1 1 d . . . . .
H73 H 0.3278 -0.1371 -0.0741 0.041 Uiso 1 1 calc R U . . .
C37 C -0.0961(6) 0.2962(11) -0.0499(4) 0.050(3) Uani 1 1 d . . . . .
H37 H -0.1094 0.3565 -0.0775 0.060 Uiso 1 1 calc R U . . .
C75 C 0.5925(6) 0.2210(11) -0.0535(4) 0.044(3) Uani 1 1 d . . . . .
H75 H 0.6218 0.2407 -0.0793 0.053 Uiso 1 1 calc R U . . .
C19 C 0.6557(6) 0.4383(14) 0.1878(5) 0.056(4) Uani 1 1 d . . . . .
H19 H 0.6978 0.4794 0.2090 0.068 Uiso 1 1 calc R U . . .
C77 C -0.1332(6) -0.5354(12) 0.3185(4) 0.042(3) Uani 1 1 d . . . . .
H77 H -0.1677 -0.5967 0.3014 0.051 Uiso 1 1 calc R U . . .
C39 C 0.1550(5) -0.0725(10) -0.0670(3) 0.035(2) Uani 1 1 d . . . . .
H39 H 0.1043 -0.0887 -0.0837 0.042 Uiso 1 1 calc R U . . .
C79 C 0.5948(7) 0.5067(13) 0.1584(5) 0.061(4) Uani 1 1 d . . . . .
H79 H 0.5972 0.5954 0.1589 0.073 Uiso 1 1 calc R U . . .
C5 C 0.5241(6) 0.2759(11) -0.0562(4) 0.043(2) Uani 1 1 d . . . . .
H5 H 0.5054 0.3312 -0.0848 0.051 Uiso 1 1 calc R U . . .
C81 C -0.1471(6) 0.2063(11) -0.0423(4) 0.049(3) Uani 1 1 d . . . . .
H81 H -0.1955 0.2036 -0.0648 0.058 Uiso 1 1 calc R U . . .
C41 C 0.5231(6) -0.5297(11) 0.3454(4) 0.047(3) Uani 1 1 d . . . . .
H41 H 0.5257 -0.6180 0.3418 0.056 Uiso 1 1 calc R U . . .
C83 C -0.0330(6) 0.4520(12) 0.1989(4) 0.051(3) Uani 1 1 d . . . . .
H83 H -0.0569 0.5113 0.2177 0.061 Uiso 1 1 calc R U . . .
C21 C 0.0266(7) 0.4888(12) 0.1742(5) 0.058(3) Uani 1 1 d . . . . .
H21 H 0.0424 0.5737 0.1758 0.070 Uiso 1 1 calc R U . . .
O3 O 0.6636(4) 0.2722(8) 0.3990(2) 0.0433(16) Uani 1 1 d . . . . .
H3A H 0.6377 0.2091 0.3876 0.065 Uiso 1 1 calc R U . . .
O4 O 0.1449(5) 0.4535(8) 0.2906(3) 0.062(2) Uani 1 1 d . . . . .
O5 O 0.7229(4) -0.0391(7) 0.4281(3) 0.0478(19) Uani 1 1 d . . . . .
O6 O 0.5275(7) -0.0494(13) 0.1758(4) 0.104(4) Uani 1 1 d . . . . .
H6A H 0.5712 -0.0500 0.1945 0.156 Uiso 1 1 calc R U . . .
C86 C 0.7099(7) 0.3053(12) 0.3618(4) 0.063(4) Uani 1 1 d . . . . .
H86A H 0.6837 0.2847 0.3254 0.094 Uiso 1 1 calc R U . . .
H86B H 0.7572 0.2585 0.3703 0.094 Uiso 1 1 calc R U . . .
H86C H 0.7206 0.3952 0.3643 0.094 Uiso 1 1 calc R U . . .
C88 C 0.4820(8) -0.1351(16) 0.1975(5) 0.075(4) Uani 1 1 d . . . . .
H88A H 0.4299 -0.1281 0.1780 0.113 Uiso 1 1 calc R U . . .
H88B H 0.4846 -0.1160 0.2353 0.113 Uiso 1 1 calc R U . . .
H88C H 0.5001 -0.2205 0.1940 0.113 Uiso 1 1 calc R U . . .
C87 C 0.1183(7) 0.3357(12) 0.2998(4) 0.059(3) Uani 1 1 d . . . . .
H87A H 0.0974 0.2956 0.2655 0.089 Uiso 1 1 calc R U . . .
H87B H 0.0791 0.3433 0.3209 0.089 Uiso 1 1 calc R U . . .
H87C H 0.1597 0.2848 0.3194 0.089 Uiso 1 1 calc R U . . .
C89 C 0.7757(7) -0.0129(13) 0.3960(5) 0.065(4) Uani 1 1 d . . . . .
H89A H 0.7495 0.0179 0.3611 0.097 Uiso 1 1 calc R U . . .
H89B H 0.8033 -0.0894 0.3912 0.097 Uiso 1 1 calc R U . . .
H89C H 0.8109 0.0509 0.4135 0.097 Uiso 1 1 calc R U . . .
O7 O 0.2496(5) 0.4267(9) 0.2313(3) 0.064(2) Uani 1 1 d . . . . .
H7A H 0.2126 0.4445 0.2449 0.096 Uiso 1 1 calc R U . . .
C90 C 0.3157(8) 0.4317(12) 0.2708(5) 0.074(4) Uani 1 1 d . . . . .
H90A H 0.3556 0.4721 0.2561 0.111 Uiso 1 1 calc R U . . .
H90B H 0.3312 0.3466 0.2824 0.111 Uiso 1 1 calc R U . . .
H90C H 0.3063 0.4800 0.3014 0.111 Uiso 1 1 calc R U . . .
O8 O 0.0466(7) 0.4013(12) -0.1452(7) 0.140(6) Uani 1 1 d D U . . .
H8A H 0.0067 0.4161 -0.1345 0.211 Uiso 1 1 calc R U . . .
C91 C 0.0797(10) 0.2815(18) -0.1214(7) 0.120(6) Uani 1 1 d D U . . .
H91A H 0.0972 0.2321 -0.1489 0.180 Uiso 1 1 calc R U . . .
H91B H 0.0415 0.2341 -0.1077 0.180 Uiso 1 1 calc R U . . .
H91C H 0.1221 0.2995 -0.0921 0.180 Uiso 1 1 calc R U . . .
O9 O 0.2379(9) 0.5468(16) -0.1214(6) 0.167(6) Uani 1 1 d D U . . .
H9A H 0.2486 0.4706 -0.1171 0.251 Uiso 1 1 calc R U . . .
C92 C 0.1745(7) 0.5595(16) -0.1588(5) 0.090(5) Uani 1 1 d D U . . .
H92A H 0.1858 0.5550 -0.1947 0.135 Uiso 1 1 d R U . . .
H92B H 0.1402 0.4916 -0.1542 0.135 Uiso 1 1 d R U . . .
H92C H 0.1510 0.6402 -0.1542 0.135 Uiso 1 1 d R U . . .
O10 O -0.0568(8) -0.0077(12) 0.3237(5) 0.120(5) Uani 1 1 d D . . . .
C94 C -0.0033(10) 0.051(2) 0.2935(7) 0.127(8) Uani 1 1 d D . . . .
H94A H -0.0107 0.0147 0.2576 0.191 Uiso 1 1 calc R U . . .
H94B H 0.0484 0.0360 0.3124 0.191 Uiso 1 1 calc R U . . .
H94C H -0.0125 0.1415 0.2906 0.191 Uiso 1 1 calc R U . . .
O11 O 0.6598(9) -0.0274(16) 0.2543(6) 0.180(7) Uani 1 1 d . U . . .
H11A H 0.6543 0.0474 0.2663 0.269 Uiso 1 1 d R U . . .
H11B H 0.6943 -0.0193 0.2354 0.269 Uiso 1 1 d R U . . .
H10A H -0.0991 0.0235 0.3118 0.269 Uiso 1 1 d . U . . .
H5A H 0.6800 -0.0196 0.4110 0.269 Uiso 1 1 d . U . . .
H4 H 0.1635 0.4873 0.3202 0.269 Uiso 1 1 d . U . . .


_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 Cl4 2.677(2) . ?
Eu1 Cl3 2.726(2) . ?
Eu1 O2 2.439(5) . ?
Eu1 N9 2.653(7) . ?
Eu1 N12 2.673(7) . ?
Eu1 N8 2.584(7) . ?
Eu1 N10 2.646(6) . ?
Eu1 N7 2.606(7) . ?
Eu1 N11 2.587(7) . ?
Eu2 Cl2 2.716(3) . ?
Eu2 Cl1 2.685(2) . ?
Eu2 N1 2.601(6) . ?
Eu2 N5 2.597(7) . ?
Eu2 O1 2.520(6) . ?
Eu2 N6 2.671(6) . ?
Eu2 N4 2.603(7) . ?
Eu2 N3 2.640(7) . ?
Eu2 N2 2.590(7) . ?
O2 H2A 0.8703 . ?
O2 H2B 0.8701 . ?
N9 C6 1.280(9) . ?
N9 C20 1.497(10) . ?
N1 C4 1.351(10) . ?
N1 C45 1.341(10) . ?
N12 C10 1.259(11) . ?
N12 C30 1.492(10) . ?
N5 C16 1.274(10) . ?
N5 C32 1.471(10) . ?
O1 H1 0.877(13) . ?
O1 C61 1.447(11) . ?
N8 C78 1.251(11) . ?
N8 C80 1.490(10) . ?
N10 C1 1.338(10) . ?
N10 C40 1.345(10) . ?
C1 C6 1.449(11) . ?
C1 C63 1.406(10) . ?
N6 C18 1.494(10) . ?
N6 C25 1.281(10) . ?
N4 C48 1.377(11) . ?
N4 C53 1.332(11) . ?
N3 C50 1.288(11) . ?
N3 C82 1.479(10) . ?
N7 C36 1.336(10) . ?
N7 C62 1.357(11) . ?
C4 C8 1.378(11) . ?
C4 C25 1.472(11) . ?
N2 C64 1.242(11) . ?
N2 C47 1.491(10) . ?
C6 H6 0.9500 . ?
N11 C58 1.481(10) . ?
N11 C55 1.266(10) . ?
C8 H8 0.9500 . ?
C8 C44 1.370(12) . ?
C10 H10 0.9500 . ?
C10 C36 1.470(11) . ?
C12 C20 1.512(12) . ?
C12 C26 1.373(12) . ?
C12 C38 1.376(15) . ?
C14 C58 1.512(11) . ?
C14 C66 1.393(12) . ?
C14 C84 1.368(13) . ?
C16 H16 0.9500 . ?
C16 C48 1.456(12) . ?
C18 H18 1.0000 . ?
C18 C32 1.528(10) . ?
C18 C60 1.520(12) . ?
C20 H20 1.0000 . ?
C20 C80 1.552(10) . ?
C22 C82 1.531(11) . ?
C22 C2 1.386(13) . ?
C22 C33 1.387(13) . ?
C24 H24 0.9500 . ?
C24 C72 1.389(12) . ?
C24 C76 1.385(13) . ?
C26 H26 0.9500 . ?
C26 C43 1.392(15) . ?
C28 C30 1.534(10) . ?
C28 C56 1.395(12) . ?
C28 C11 1.385(12) . ?
C30 H30 1.0000 . ?
C30 C58 1.542(11) . ?
C32 H32 1.0000 . ?
C32 C46 1.519(11) . ?
C34 H34 0.9500 . ?
C34 C44 1.380(13) . ?
C34 C45 1.406(12) . ?
C36 C72 1.392(12) . ?
C38 H38 0.9500 . ?
C38 C69 1.395(14) . ?
C40 C70 1.400(10) . ?
C40 C55 1.461(11) . ?
C42 H42 0.9500 . ?
C42 C46 1.383(13) . ?
C42 C51 1.383(13) . ?
C44 H44 0.9500 . ?
C46 C67 1.387(12) . ?
C48 C39 1.359(12) . ?
C50 H50 0.9500 . ?
C50 C53 1.484(12) . ?
C52 H52 0.9500 . ?
C52 C13 1.409(14) . ?
C52 C19 1.344(17) . ?
C54 H54 0.9500 . ?
C54 C70 1.389(11) . ?
C54 C63 1.385(11) . ?
C56 H56 0.9500 . ?
C56 C29 1.389(11) . ?
C58 H58 1.0000 . ?
C60 C3 1.385(13) . ?
C60 C57 1.377(14) . ?
C62 C76 1.374(12) . ?
C62 C78 1.461(12) . ?
C64 H64 0.9500 . ?
C64 C45 1.480(12) . ?
C66 H66 0.9500 . ?
C66 C9 1.379(14) . ?
C68 H68 0.9500 . ?
C68 C85 1.391(13) . ?
C68 C27 1.390(13) . ?
C70 H70 0.9500 . ?
C72 H72 0.9500 . ?
C74 H74 0.9500 . ?
C74 C11 1.403(13) . ?
C74 C59 1.365(14) . ?
C76 H76 0.9500 . ?
C78 H78 0.9500 . ?
C80 H80 1.0000 . ?
C80 C85 1.508(11) . ?
C82 H82 1.0000 . ?
C82 C47 1.542(12) . ?
C84 H84 0.9500 . ?
C84 C41 1.398(13) . ?
C85 C23 1.385(12) . ?
C43 H43 0.9500 . ?
C43 C77 1.376(16) . ?
C11 H11 0.9500 . ?
C23 H23 0.9500 . ?
C23 C31 1.373(12) . ?
C47 H47 1.0000 . ?
C47 C65 1.524(12) . ?
C3 H3 0.9500 . ?
C3 C49 1.388(14) . ?
C49 H49 0.9500 . ?
C49 C83 1.353(16) . ?
C25 H25 0.9500 . ?
C51 H51 0.9500 . ?
C51 C81 1.348(15) . ?
C13 H13 0.9500 . ?
C13 C65 1.390(14) . ?
C53 C73 1.398(13) . ?
C27 H27 0.9500 . ?
C27 C7 1.352(14) . ?
C55 H55 0.9500 . ?
C7 H7 0.9500 . ?
C7 C31 1.409(15) . ?
C57 H57 0.9500 . ?
C57 C21 1.384(14) . ?
C29 H29 0.9500 . ?
C29 C59 1.383(13) . ?
C59 H59 0.9500 . ?
C15 H15 0.9500 . ?
C15 C73 1.385(13) . ?
C15 C39 1.396(13) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C31 H31 0.9500 . ?
C63 H63 0.9500 . ?
C2 H2 0.9500 . ?
C2 C5 1.390(12) . ?
C65 C71 1.378(15) . ?
C33 H33 0.9500 . ?
C33 C17 1.391(14) . ?
C67 H67 0.9500 . ?
C67 C37 1.392(13) . ?
C17 H17 0.9500 . ?
C17 C75 1.423(16) . ?
C69 H69 0.9500 . ?
C69 C77 1.372(15) . ?
C35 H35 0.9500 . ?
C35 C9 1.360(18) . ?
C35 C41 1.351(16) . ?
C71 H71 0.9500 . ?
C71 C79 1.346(15) . ?
C9 H9 0.9500 . ?
C73 H73 0.9500 . ?
C37 H37 0.9500 . ?
C37 C81 1.376(16) . ?
C75 H75 0.9500 . ?
C75 C5 1.364(15) . ?
C19 H19 0.9500 . ?
C19 C79 1.410(17) . ?
C77 H77 0.9500 . ?
C39 H39 0.9500 . ?
C79 H79 0.9500 . ?
C5 H5 0.9500 . ?
C81 H81 0.9500 . ?
C41 H41 0.9500 . ?
C83 H83 0.9500 . ?
C83 C21 1.416(16) . ?
C21 H21 0.9500 . ?
O3 H3A 0.8400 . ?
O3 C86 1.435(13) . ?
O4 C87 1.385(14) . ?
O4 H4 0.8443 . ?
O5 C89 1.409(13) . ?
O5 H5A 0.8400 . ?
O6 H6A 0.8400 . ?
O6 C88 1.419(17) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
O7 H7A 0.8400 . ?
O7 C90 1.406(14) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
O8 H8A 0.8400 . ?
O8 C91 1.491(17) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
O9 H9A 0.8400 . ?
O9 C92 1.348(15) . ?
C92 H92A 0.9799 . ?
C92 H92B 0.9801 . ?
C92 H92C 0.9801 . ?
O10 C94 1.497(17) . ?
O10 H10A 0.8379 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
O11 H11A 0.8700 . ?
O11 H11B 0.8693 . ?

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
Cl4 Eu1 Cl3 148.63(7) . . ?
O2 Eu1 Cl4 139.99(16) . . ?
O2 Eu1 Cl3 71.17(15) . . ?
O2 Eu1 N9 125.2(2) . . ?
O2 Eu1 N12 70.7(2) . . ?
O2 Eu1 N8 80.1(2) . . ?
O2 Eu1 N10 144.0(2) . . ?
O2 Eu1 N7 69.5(2) . . ?
O2 Eu1 N11 95.8(2) . . ?
N9 Eu1 Cl4 80.42(17) . . ?
N9 Eu1 Cl3 74.39(17) . . ?
N9 Eu1 N12 162.6(2) . . ?
N12 Eu1 Cl4 82.34(16) . . ?
N12 Eu1 Cl3 120.92(16) . . ?
N8 Eu1 Cl4 90.35(17) . . ?
N8 Eu1 Cl3 93.30(17) . . ?
N8 Eu1 N9 60.68(19) . . ?
N8 Eu1 N12 122.0(2) . . ?
N8 Eu1 N10 120.5(2) . . ?
N8 Eu1 N7 62.1(2) . . ?
N8 Eu1 N11 174.1(2) . . ?
N10 Eu1 Cl4 73.33(18) . . ?
N10 Eu1 Cl3 78.03(18) . . ?
N10 Eu1 N9 60.3(2) . . ?
N10 Eu1 N12 112.1(2) . . ?
N7 Eu1 Cl4 71.73(17) . . ?
N7 Eu1 Cl3 136.35(16) . . ?
N7 Eu1 N9 115.0(2) . . ?
N7 Eu1 N12 61.0(2) . . ?
N7 Eu1 N10 145.0(2) . . ?
N11 Eu1 Cl4 95.54(16) . . ?
N11 Eu1 Cl3 81.25(16) . . ?
N11 Eu1 N9 119.5(2) . . ?
N11 Eu1 N12 59.9(2) . . ?
N11 Eu1 N10 60.9(2) . . ?
N11 Eu1 N7 120.6(2) . . ?
Cl1 Eu2 Cl2 146.15(7) . . ?
N1 Eu2 Cl2 70.70(18) . . ?
N1 Eu2 Cl1 140.86(18) . . ?
N1 Eu2 N6 60.84(19) . . ?
N1 Eu2 N4 142.7(2) . . ?
N1 Eu2 N3 110.5(2) . . ?
N5 Eu2 Cl2 91.48(17) . . ?
N5 Eu2 Cl1 81.59(16) . . ?
N5 Eu2 N1 119.2(2) . . ?
N5 Eu2 N6 59.41(19) . . ?
N5 Eu2 N4 62.0(2) . . ?
N5 Eu2 N3 122.9(2) . . ?
O1 Eu2 Cl2 138.28(14) . . ?
O1 Eu2 Cl1 75.56(14) . . ?
O1 Eu2 N1 69.1(2) . . ?
O1 Eu2 N5 98.5(2) . . ?
O1 Eu2 N6 68.9(2) . . ?
O1 Eu2 N4 147.2(2) . . ?
O1 Eu2 N3 125.0(2) . . ?
O1 Eu2 N2 75.6(2) . . ?
N6 Eu2 Cl2 82.30(18) . . ?
N6 Eu2 Cl1 120.51(17) . . ?
N4 Eu2 Cl2 71.96(18) . . ?
N4 Eu2 Cl1 75.59(18) . . ?
N4 Eu2 N6 114.3(2) . . ?
N4 Eu2 N3 61.7(2) . . ?
N3 Eu2 Cl2 79.70(17) . . ?
N3 Eu2 Cl1 76.65(16) . . ?
N3 Eu2 N6 161.9(2) . . ?
N2 Eu2 Cl2 94.45(18) . . ?
N2 Eu2 Cl1 94.59(17) . . ?
N2 Eu2 N1 61.1(2) . . ?
N2 Eu2 N5 173.7(2) . . ?
N2 Eu2 N6 119.3(2) . . ?
N2 Eu2 N4 122.0(2) . . ?
N2 Eu2 N3 60.5(2) . . ?
Eu1 O2 H2A 123.3 . . ?
Eu1 O2 H2B 126.5 . . ?
H2A O2 H2B 104.5 . . ?
C6 N9 Eu1 121.1(6) . . ?
C6 N9 C20 115.3(7) . . ?
C20 N9 Eu1 123.2(4) . . ?
C4 N1 Eu2 121.4(5) . . ?
C45 N1 Eu2 119.8(5) . . ?
C45 N1 C4 117.2(7) . . ?
C10 N12 Eu1 120.0(6) . . ?
C10 N12 C30 117.2(7) . . ?
C30 N12 Eu1 122.8(5) . . ?
C16 N5 Eu2 121.5(6) . . ?
C16 N5 C32 121.7(7) . . ?
C32 N5 Eu2 116.7(5) . . ?
Eu2 O1 H1 117(2) . . ?
C61 O1 Eu2 129.5(5) . . ?
C61 O1 H1 109(2) . . ?
C78 N8 Eu1 121.5(6) . . ?
C78 N8 C80 122.0(7) . . ?
C80 N8 Eu1 116.4(5) . . ?
C1 N10 Eu1 120.7(5) . . ?
C1 N10 C40 118.0(6) . . ?
C40 N10 Eu1 119.9(5) . . ?
N10 C1 C6 115.2(7) . . ?
N10 C1 C63 123.4(7) . . ?
C63 C1 C6 121.2(8) . . ?
C18 N6 Eu2 123.6(4) . . ?
C25 N6 Eu2 118.7(5) . . ?
C25 N6 C18 116.0(6) . . ?
C48 N4 Eu2 121.0(6) . . ?
C53 N4 Eu2 121.8(6) . . ?
C53 N4 C48 116.9(8) . . ?
C50 N3 Eu2 120.8(6) . . ?
C50 N3 C82 116.4(7) . . ?
C82 N3 Eu2 122.8(5) . . ?
C36 N7 Eu1 121.9(5) . . ?
C36 N7 C62 117.9(7) . . ?
C62 N7 Eu1 119.4(5) . . ?
N1 C4 C8 123.3(8) . . ?
N1 C4 C25 114.4(7) . . ?
C8 C4 C25 122.3(7) . . ?
C64 N2 Eu2 122.7(6) . . ?
C64 N2 C47 122.0(8) . . ?
C47 N2 Eu2 113.7(5) . . ?
N9 C6 C1 119.7(8) . . ?
N9 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
C58 N11 Eu1 116.5(5) . . ?
C55 N11 Eu1 122.8(5) . . ?
C55 N11 C58 120.4(7) . . ?
C4 C8 H8 120.5 . . ?
C44 C8 C4 119.0(8) . . ?
C44 C8 H8 120.5 . . ?
N12 C10 H10 119.9 . . ?
N12 C10 C36 120.3(8) . . ?
C36 C10 H10 119.9 . . ?
C26 C12 C20 120.5(10) . . ?
C26 C12 C38 118.8(9) . . ?
C38 C12 C20 120.6(8) . . ?
C66 C14 C58 121.8(9) . . ?
C84 C14 C58 119.0(8) . . ?
C84 C14 C66 118.7(8) . . ?
N5 C16 H16 119.5 . . ?
N5 C16 C48 121.0(7) . . ?
C48 C16 H16 119.5 . . ?
N6 C18 H18 109.0 . . ?
N6 C18 C32 106.9(6) . . ?
N6 C18 C60 111.7(6) . . ?
C32 C18 H18 109.0 . . ?
C60 C18 H18 109.0 . . ?
C60 C18 C32 111.1(7) . . ?
N9 C20 C12 113.5(7) . . ?
N9 C20 H20 107.8 . . ?
N9 C20 C80 107.2(6) . . ?
C12 C20 H20 107.8 . . ?
C12 C20 C80 112.6(7) . . ?
C80 C20 H20 107.8 . . ?
C2 C22 C82 119.8(8) . . ?
C2 C22 C33 120.7(8) . . ?
C33 C22 C82 119.5(8) . . ?
C72 C24 H24 121.1 . . ?
C76 C24 H24 121.1 . . ?
C76 C24 C72 117.8(8) . . ?
C12 C26 H26 119.9 . . ?
C12 C26 C43 120.2(12) . . ?
C43 C26 H26 119.9 . . ?
C56 C28 C30 120.0(7) . . ?
C11 C28 C30 119.9(8) . . ?
C11 C28 C56 120.0(8) . . ?
N12 C30 C28 113.4(6) . . ?
N12 C30 H30 108.5 . . ?
N12 C30 C58 107.0(6) . . ?
C28 C30 H30 108.5 . . ?
C28 C30 C58 110.7(7) . . ?
C58 C30 H30 108.5 . . ?
N5 C32 C18 107.9(6) . . ?
N5 C32 H32 106.6 . . ?
N5 C32 C46 115.7(6) . . ?
C18 C32 H32 106.6 . . ?
C46 C32 C18 113.0(7) . . ?
C46 C32 H32 106.6 . . ?
C44 C34 H34 120.8 . . ?
C44 C34 C45 118.3(9) . . ?
C45 C34 H34 120.8 . . ?
N7 C36 C10 115.2(8) . . ?
N7 C36 C72 122.6(8) . . ?
C72 C36 C10 122.1(8) . . ?
C12 C38 H38 119.4 . . ?
C12 C38 C69 121.3(10) . . ?
C69 C38 H38 119.4 . . ?
N10 C40 C70 122.5(7) . . ?
N10 C40 C55 114.6(6) . . ?
C70 C40 C55 122.9(7) . . ?
C46 C42 H42 119.6 . . ?
C46 C42 C51 120.7(9) . . ?
C51 C42 H42 119.6 . . ?
C8 C44 C34 119.5(8) . . ?
C8 C44 H44 120.3 . . ?
C34 C44 H44 120.3 . . ?
C42 C46 C32 123.6(8) . . ?
C42 C46 C67 117.7(8) . . ?
C67 C46 C32 118.6(8) . . ?
N4 C48 C16 113.9(7) . . ?
C39 C48 N4 122.7(8) . . ?
C39 C48 C16 123.3(8) . . ?
N3 C50 H50 120.6 . . ?
N3 C50 C53 118.9(8) . . ?
C53 C50 H50 120.6 . . ?
C13 C52 H52 119.2 . . ?
C19 C52 H52 119.2 . . ?
C19 C52 C13 121.5(11) . . ?
C70 C54 H54 120.4 . . ?
C63 C54 H54 120.4 . . ?
C63 C54 C70 119.2(7) . . ?
C28 C56 H56 120.2 . . ?
C29 C56 C28 119.6(8) . . ?
C29 C56 H56 120.2 . . ?
N11 C58 C14 114.4(6) . . ?
N11 C58 C30 106.3(6) . . ?
N11 C58 H58 106.3 . . ?
C14 C58 C30 116.6(7) . . ?
C14 C58 H58 106.3 . . ?
C30 C58 H58 106.3 . . ?
C3 C60 C18 120.6(10) . . ?
C57 C60 C18 120.6(8) . . ?
C57 C60 C3 118.8(9) . . ?
N7 C62 C76 122.2(8) . . ?
N7 C62 C78 114.9(8) . . ?
C76 C62 C78 122.8(8) . . ?
N2 C64 H64 120.9 . . ?
N2 C64 C45 118.2(8) . . ?
C45 C64 H64 120.9 . . ?
C14 C66 H66 119.9 . . ?
C9 C66 C14 120.2(11) . . ?
C9 C66 H66 119.9 . . ?
C85 C68 H68 119.4 . . ?
C27 C68 H68 119.4 . . ?
C27 C68 C85 121.1(9) . . ?
C40 C70 H70 120.6 . . ?
C54 C70 C40 118.9(7) . . ?
C54 C70 H70 120.6 . . ?
C24 C72 C36 119.2(8) . . ?
C24 C72 H72 120.4 . . ?
C36 C72 H72 120.4 . . ?
C11 C74 H74 119.8 . . ?
C59 C74 H74 119.8 . . ?
C59 C74 C11 120.3(9) . . ?
C24 C76 H76 120.0 . . ?
C62 C76 C24 120.1(8) . . ?
C62 C76 H76 120.0 . . ?
N8 C78 C62 120.6(8) . . ?
N8 C78 H78 119.7 . . ?
C62 C78 H78 119.7 . . ?
N8 C80 C20 107.2(6) . . ?
N8 C80 H80 107.0 . . ?
N8 C80 C85 115.0(7) . . ?
C20 C80 H80 107.0 . . ?
C85 C80 C20 113.3(7) . . ?
C85 C80 H80 107.0 . . ?
N3 C82 C22 114.4(6) . . ?
N3 C82 H82 108.4 . . ?
N3 C82 C47 106.0(6) . . ?
C22 C82 H82 108.4 . . ?
C22 C82 C47 111.2(7) . . ?
C47 C82 H82 108.4 . . ?
C14 C84 H84 119.8 . . ?
C14 C84 C41 120.5(9) . . ?
C41 C84 H84 119.8 . . ?
C68 C85 C80 123.0(8) . . ?
C23 C85 C68 117.3(8) . . ?
C23 C85 C80 119.6(8) . . ?
C26 C43 H43 119.6 . . ?
C77 C43 C26 120.7(10) . . ?
C77 C43 H43 119.6 . . ?
C28 C11 C74 119.5(9) . . ?
C28 C11 H11 120.3 . . ?
C74 C11 H11 120.3 . . ?
N1 C45 C34 122.6(8) . . ?
N1 C45 C64 115.1(7) . . ?
C34 C45 C64 122.2(8) . . ?
C85 C23 H23 118.9 . . ?
C31 C23 C85 122.2(9) . . ?
C31 C23 H23 118.9 . . ?
N2 C47 C82 104.8(7) . . ?
N2 C47 H47 107.2 . . ?
N2 C47 C65 113.5(6) . . ?
C82 C47 H47 107.2 . . ?
C65 C47 C82 116.3(7) . . ?
C65 C47 H47 107.2 . . ?
C60 C3 H3 119.4 . . ?
C60 C3 C49 121.2(10) . . ?
C49 C3 H3 119.4 . . ?
C3 C49 H49 119.7 . . ?
C83 C49 C3 120.5(11) . . ?
C83 C49 H49 119.7 . . ?
N6 C25 C4 119.8(7) . . ?
N6 C25 H25 120.1 . . ?
C4 C25 H25 120.1 . . ?
C42 C51 H51 119.3 . . ?
C81 C51 C42 121.4(10) . . ?
C81 C51 H51 119.3 . . ?
C52 C13 H13 120.3 . . ?
C65 C13 C52 119.4(11) . . ?
C65 C13 H13 120.3 . . ?
N4 C53 C50 115.8(8) . . ?
N4 C53 C73 123.8(9) . . ?
C73 C53 C50 120.3(8) . . ?
C68 C27 H27 119.7 . . ?
C7 C27 C68 120.6(10) . . ?
C7 C27 H27 119.7 . . ?
N11 C55 C40 119.6(7) . . ?
N11 C55 H55 120.2 . . ?
C40 C55 H55 120.2 . . ?
C27 C7 H7 120.2 . . ?
C27 C7 C31 119.7(9) . . ?
C31 C7 H7 120.2 . . ?
C60 C57 H57 119.8 . . ?
C60 C57 C21 120.4(10) . . ?
C21 C57 H57 119.8 . . ?
C56 C29 H29 119.9 . . ?
C59 C29 C56 120.2(9) . . ?
C59 C29 H29 119.9 . . ?
C74 C59 C29 120.4(8) . . ?
C74 C59 H59 119.8 . . ?
C29 C59 H59 119.8 . . ?
C73 C15 H15 120.7 . . ?
C73 C15 C39 118.5(9) . . ?
C39 C15 H15 120.7 . . ?
O1 C61 H61A 109.5 . . ?
O1 C61 H61B 109.5 . . ?
O1 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C23 C31 C7 119.0(9) . . ?
C23 C31 H31 120.5 . . ?
C7 C31 H31 120.5 . . ?
C1 C63 H63 121.0 . . ?
C54 C63 C1 118.0(8) . . ?
C54 C63 H63 121.0 . . ?
C22 C2 H2 120.5 . . ?
C22 C2 C5 119.0(9) . . ?
C5 C2 H2 120.5 . . ?
C13 C65 C47 122.6(9) . . ?
C71 C65 C47 118.3(9) . . ?
C71 C65 C13 118.9(10) . . ?
C22 C33 H33 119.9 . . ?
C22 C33 C17 120.3(10) . . ?
C17 C33 H33 119.9 . . ?
C46 C67 H67 119.6 . . ?
C46 C67 C37 120.8(9) . . ?
C37 C67 H67 119.6 . . ?
C33 C17 H17 120.6 . . ?
C33 C17 C75 118.8(10) . . ?
C75 C17 H17 120.6 . . ?
C38 C69 H69 120.3 . . ?
C77 C69 C38 119.5(11) . . ?
C77 C69 H69 120.3 . . ?
C9 C35 H35 119.5 . . ?
C41 C35 H35 119.5 . . ?
C41 C35 C9 121.0(10) . . ?
C65 C71 H71 119.8 . . ?
C79 C71 C65 120.4(11) . . ?
C79 C71 H71 119.8 . . ?
C66 C9 H9 120.0 . . ?
C35 C9 C66 120.0(10) . . ?
C35 C9 H9 120.0 . . ?
C53 C73 H73 120.9 . . ?
C15 C73 C53 118.2(9) . . ?
C15 C73 H73 120.9 . . ?
C67 C37 H37 119.9 . . ?
C81 C37 C67 120.1(10) . . ?
C81 C37 H37 119.9 . . ?
C17 C75 H75 120.2 . . ?
C5 C75 C17 119.6(9) . . ?
C5 C75 H75 120.2 . . ?
C52 C19 H19 121.3 . . ?
C52 C19 C79 117.4(11) . . ?
C79 C19 H19 121.3 . . ?
C43 C77 H77 120.3 . . ?
C69 C77 C43 119.5(10) . . ?
C69 C77 H77 120.3 . . ?
C48 C39 C15 119.8(9) . . ?
C48 C39 H39 120.1 . . ?
C15 C39 H39 120.1 . . ?
C71 C79 C19 122.3(13) . . ?
C71 C79 H79 118.9 . . ?
C19 C79 H79 118.9 . . ?
C2 C5 H5 119.2 . . ?
C75 C5 C2 121.5(10) . . ?
C75 C5 H5 119.2 . . ?
C51 C81 C37 119.3(10) . . ?
C51 C81 H81 120.4 . . ?
C37 C81 H81 120.4 . . ?
C84 C41 H41 120.2 . . ?
C35 C41 C84 119.6(11) . . ?
C35 C41 H41 120.2 . . ?
C49 C83 H83 120.5 . . ?
C49 C83 C21 118.9(10) . . ?
C21 C83 H83 120.5 . . ?
C57 C21 C83 120.2(11) . . ?
C57 C21 H21 119.9 . . ?
C83 C21 H21 119.9 . . ?
C86 O3 H3A 109.5 . . ?
C87 O4 H4 109.2 . . ?
C89 O5 H5A 108.4 . . ?
C88 O6 H6A 109.5 . . ?
O3 C86 H86A 109.5 . . ?
O3 C86 H86B 109.5 . . ?
O3 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O6 C88 H88A 109.5 . . ?
O6 C88 H88B 109.5 . . ?
O6 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O4 C87 H87A 109.5 . . ?
O4 C87 H87B 109.5 . . ?
O4 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
O5 C89 H89A 109.5 . . ?
O5 C89 H89B 109.5 . . ?
O5 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C90 O7 H7A 109.5 . . ?
O7 C90 H90A 109.5 . . ?
O7 C90 H90B 109.5 . . ?
O7 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C91 O8 H8A 109.5 . . ?
O8 C91 H91A 109.5 . . ?
O8 C91 H91B 109.5 . . ?
O8 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C92 O9 H9A 109.5 . . ?
O9 C92 H92A 110.4 . . ?
O9 C92 H92B 108.4 . . ?
O9 C92 H92C 109.6 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 O10 H10A 106.9 . . ?
O10 C94 H94A 109.5 . . ?
O10 C94 H94B 109.5 . . ?
O10 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
H11A O11 H11B 104.6 . . ?

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 N9 C6 C1 6.2(14) . . . . ?
Eu1 N9 C20 C12 -137.5(6) . . . . ?
Eu1 N9 C20 C80 -12.5(9) . . . . ?
Eu1 N12 C10 C36 5.6(10) . . . . ?
Eu1 N12 C30 C28 -136.4(6) . . . . ?
Eu1 N12 C30 C58 -14.0(8) . . . . ?
Eu1 N8 C78 C62 -5.3(11) . . . . ?
Eu1 N8 C80 C20 -59.1(7) . . . . ?
Eu1 N8 C80 C85 173.9(5) . . . . ?
Eu1 N10 C1 C6 -19.1(13) . . . . ?
Eu1 N10 C1 C63 166.4(8) . . . . ?
Eu1 N10 C40 C70 -166.3(7) . . . . ?
Eu1 N10 C40 C55 14.9(10) . . . . ?
Eu1 N7 C36 C10 -13.8(9) . . . . ?
Eu1 N7 C36 C72 168.0(6) . . . . ?
Eu1 N7 C62 C76 -168.3(6) . . . . ?
Eu1 N7 C62 C78 12.2(9) . . . . ?
Eu1 N11 C58 C14 168.3(6) . . . . ?
Eu1 N11 C58 C30 -61.6(7) . . . . ?
Eu1 N11 C55 C40 -8.2(11) . . . . ?
Eu2 N1 C4 C8 161.9(7) . . . . ?
Eu2 N1 C4 C25 -18.5(10) . . . . ?
Eu2 N1 C45 C34 -161.5(8) . . . . ?
Eu2 N1 C45 C64 15.9(12) . . . . ?
Eu2 N5 C16 C48 -1.4(11) . . . . ?
Eu2 N5 C32 C18 -60.1(8) . . . . ?
Eu2 N5 C32 C46 172.3(5) . . . . ?
Eu2 N6 C18 C32 -10.0(10) . . . . ?
Eu2 N6 C18 C60 -131.7(6) . . . . ?
Eu2 N6 C25 C4 16.4(11) . . . . ?
Eu2 N4 C48 C16 8.8(10) . . . . ?
Eu2 N4 C48 C39 -173.6(7) . . . . ?
Eu2 N4 C53 C50 -11.4(10) . . . . ?
Eu2 N4 C53 C73 172.3(7) . . . . ?
Eu2 N3 C50 C53 3.4(11) . . . . ?
Eu2 N3 C82 C22 -142.2(6) . . . . ?
Eu2 N3 C82 C47 -19.4(8) . . . . ?
Eu2 N2 C64 C45 -11.4(13) . . . . ?
Eu2 N2 C47 C82 -64.7(7) . . . . ?
Eu2 N2 C47 C65 167.3(6) . . . . ?
N9 C20 C80 N8 42.5(8) . . . . ?
N9 C20 C80 C85 170.5(7) . . . . ?
N1 C4 C8 C44 0.9(14) . . . . ?
N1 C4 C25 N6 0.8(12) . . . . ?
N12 C10 C36 N7 5.1(11) . . . . ?
N12 C10 C36 C72 -176.7(8) . . . . ?
N12 C30 C58 N11 44.6(8) . . . . ?
N12 C30 C58 C14 173.5(6) . . . . ?
N5 C16 C48 N4 -4.8(12) . . . . ?
N5 C16 C48 C39 177.5(9) . . . . ?
N5 C32 C46 C42 88.8(10) . . . . ?
N5 C32 C46 C67 -89.1(10) . . . . ?
N8 C80 C85 C68 87.0(10) . . . . ?
N8 C80 C85 C23 -90.2(10) . . . . ?
N10 C1 C6 N9 8.4(16) . . . . ?
N10 C1 C63 C54 -1.1(16) . . . . ?
N10 C40 C70 C54 0.7(14) . . . . ?
N10 C40 C55 N11 -4.8(12) . . . . ?
C1 N10 C40 C70 0.1(14) . . . . ?
C1 N10 C40 C55 -178.7(8) . . . . ?
N6 C18 C32 N5 41.4(9) . . . . ?
N6 C18 C32 C46 170.5(7) . . . . ?
N6 C18 C60 C3 -117.8(9) . . . . ?
N6 C18 C60 C57 59.5(10) . . . . ?
N4 C48 C39 C15 1.7(15) . . . . ?
N4 C53 C73 C15 0.6(15) . . . . ?
N3 C50 C53 N4 5.1(12) . . . . ?
N3 C50 C53 C73 -178.5(9) . . . . ?
N3 C82 C47 N2 50.7(8) . . . . ?
N3 C82 C47 C65 177.0(7) . . . . ?
N7 C36 C72 C24 0.1(13) . . . . ?
N7 C62 C76 C24 0.1(13) . . . . ?
N7 C62 C78 N8 -4.8(12) . . . . ?
C4 N1 C45 C34 4.2(15) . . . . ?
C4 N1 C45 C64 -178.3(8) . . . . ?
C4 C8 C44 C34 1.3(14) . . . . ?
N2 C64 C45 N1 -3.2(14) . . . . ?
N2 C64 C45 C34 174.2(10) . . . . ?
N2 C47 C65 C13 78.6(11) . . . . ?
N2 C47 C65 C71 -96.7(10) . . . . ?
C6 N9 C20 C12 49.1(11) . . . . ?
C6 N9 C20 C80 174.1(8) . . . . ?
C6 C1 C63 C54 -175.3(10) . . . . ?
C8 C4 C25 N6 -179.7(9) . . . . ?
C10 N12 C30 C28 46.4(10) . . . . ?
C10 N12 C30 C58 168.7(7) . . . . ?
C10 C36 C72 C24 -178.0(8) . . . . ?
C12 C20 C80 N8 168.1(7) . . . . ?
C12 C20 C80 C85 -63.9(10) . . . . ?
C12 C26 C43 C77 0.7(15) . . . . ?
C12 C38 C69 C77 0.8(14) . . . . ?
C14 C66 C9 C35 0.6(14) . . . . ?
C14 C84 C41 C35 1.2(15) . . . . ?
C16 N5 C32 C18 123.0(8) . . . . ?
C16 N5 C32 C46 -4.5(12) . . . . ?
C16 C48 C39 C15 179.1(9) . . . . ?
C18 N6 C25 C4 -177.8(7) . . . . ?
C18 C32 C46 C42 -36.2(12) . . . . ?
C18 C32 C46 C67 146.0(8) . . . . ?
C18 C60 C3 C49 178.3(8) . . . . ?
C18 C60 C57 C21 -179.0(9) . . . . ?
C20 N9 C6 C1 179.8(9) . . . . ?
C20 C12 C26 C43 176.7(8) . . . . ?
C20 C12 C38 C69 -177.4(8) . . . . ?
C20 C80 C85 C68 -36.7(11) . . . . ?
C20 C80 C85 C23 146.1(8) . . . . ?
C22 C82 C47 N2 175.5(7) . . . . ?
C22 C82 C47 C65 -58.2(9) . . . . ?
C22 C2 C5 C75 -1.3(16) . . . . ?
C22 C33 C17 C75 -0.5(15) . . . . ?
C26 C12 C20 N9 -106.8(9) . . . . ?
C26 C12 C20 C80 131.2(8) . . . . ?
C26 C12 C38 C69 -0.5(13) . . . . ?
C26 C43 C77 C69 -0.4(16) . . . . ?
C28 C30 C58 N11 168.7(6) . . . . ?
C28 C30 C58 C14 -62.4(9) . . . . ?
C28 C56 C29 C59 -0.8(14) . . . . ?
C30 N12 C10 C36 -177.0(7) . . . . ?
C30 C28 C56 C29 177.7(8) . . . . ?
C30 C28 C11 C74 -176.8(8) . . . . ?
C32 N5 C16 C48 175.2(7) . . . . ?
C32 C18 C60 C3 123.0(9) . . . . ?
C32 C18 C60 C57 -59.7(10) . . . . ?
C32 C46 C67 C37 178.5(9) . . . . ?
C36 N7 C62 C76 1.9(12) . . . . ?
C36 N7 C62 C78 -177.6(7) . . . . ?
C38 C12 C20 N9 70.1(10) . . . . ?
C38 C12 C20 C80 -51.9(10) . . . . ?
C38 C12 C26 C43 -0.2(13) . . . . ?
C38 C69 C77 C43 -0.4(15) . . . . ?
C40 N10 C1 C6 174.6(9) . . . . ?
C40 N10 C1 C63 0.1(15) . . . . ?
C42 C46 C67 C37 0.6(14) . . . . ?
C42 C51 C81 C37 0.1(17) . . . . ?
C44 C34 C45 N1 -2.2(15) . . . . ?
C44 C34 C45 C64 -179.5(10) . . . . ?
C46 C42 C51 C81 -0.6(15) . . . . ?
C46 C67 C37 C81 -1.0(16) . . . . ?
C48 N4 C53 C50 174.8(7) . . . . ?
C48 N4 C53 C73 -1.5(13) . . . . ?
C50 N3 C82 C22 38.8(11) . . . . ?
C50 N3 C82 C47 161.6(7) . . . . ?
C50 C53 C73 C15 -175.5(9) . . . . ?
C52 C13 C65 C47 -174.5(8) . . . . ?
C52 C13 C65 C71 0.9(14) . . . . ?
C52 C19 C79 C71 2.4(19) . . . . ?
C56 C28 C30 N12 54.6(11) . . . . ?
C56 C28 C30 C58 -65.7(10) . . . . ?
C56 C28 C11 C74 1.7(14) . . . . ?
C56 C29 C59 C74 1.6(15) . . . . ?
C58 N11 C55 C40 179.1(7) . . . . ?
C58 C14 C66 C9 -171.4(8) . . . . ?
C58 C14 C84 C41 170.8(8) . . . . ?
C60 C18 C32 N5 163.5(7) . . . . ?
C60 C18 C32 C46 -67.4(9) . . . . ?
C60 C3 C49 C83 -0.3(15) . . . . ?
C60 C57 C21 C83 1.8(16) . . . . ?
C62 N7 C36 C10 176.3(7) . . . . ?
C62 N7 C36 C72 -1.9(12) . . . . ?
C64 N2 C47 C82 101.2(9) . . . . ?
C64 N2 C47 C65 -26.8(13) . . . . ?
C66 C14 C58 N11 83.1(10) . . . . ?
C66 C14 C58 C30 -41.8(10) . . . . ?
C66 C14 C84 C41 -1.4(13) . . . . ?
C68 C85 C23 C31 1.7(14) . . . . ?
C68 C27 C7 C31 0.4(15) . . . . ?
C70 C40 C55 N11 176.4(9) . . . . ?
C70 C54 C63 C1 1.9(15) . . . . ?
C72 C24 C76 C62 -1.9(13) . . . . ?
C76 C24 C72 C36 1.8(13) . . . . ?
C76 C62 C78 N8 175.8(8) . . . . ?
C78 N8 C80 C20 118.2(8) . . . . ?
C78 N8 C80 C85 -8.8(11) . . . . ?
C78 C62 C76 C24 179.4(8) . . . . ?
C80 N8 C78 C62 177.6(7) . . . . ?
C80 C85 C23 C31 179.1(8) . . . . ?
C82 N3 C50 C53 -177.6(7) . . . . ?
C82 C22 C2 C5 179.3(9) . . . . ?
C82 C22 C33 C17 -178.4(9) . . . . ?
C82 C47 C65 C13 -43.2(11) . . . . ?
C82 C47 C65 C71 141.5(9) . . . . ?
C84 C14 C58 N11 -88.8(9) . . . . ?
C84 C14 C58 C30 146.4(8) . . . . ?
C84 C14 C66 C9 0.5(13) . . . . ?
C85 C68 C27 C7 -1.0(15) . . . . ?
C85 C23 C31 C7 -2.3(15) . . . . ?
C11 C28 C30 N12 -126.9(8) . . . . ?
C11 C28 C30 C58 112.8(9) . . . . ?
C11 C28 C56 C29 -0.8(13) . . . . ?
C11 C74 C59 C29 -0.8(16) . . . . ?
C45 N1 C4 C8 -3.6(14) . . . . ?
C45 N1 C4 C25 175.9(8) . . . . ?
C45 C34 C44 C8 -0.7(15) . . . . ?
C47 N2 C64 C45 -176.1(9) . . . . ?
C47 C65 C71 C79 174.5(9) . . . . ?
C3 C60 C57 C21 -1.6(14) . . . . ?
C3 C49 C83 C21 0.4(16) . . . . ?
C49 C83 C21 C57 -1.1(17) . . . . ?
C25 N6 C18 C32 -175.0(8) . . . . ?
C25 N6 C18 C60 63.3(11) . . . . ?
C25 C4 C8 C44 -178.6(8) . . . . ?
C51 C42 C46 C32 -177.6(8) . . . . ?
C51 C42 C46 C67 0.2(13) . . . . ?
C13 C52 C19 C79 -2.6(18) . . . . ?
C13 C65 C71 C79 -1.1(15) . . . . ?
C53 N4 C48 C16 -177.4(8) . . . . ?
C53 N4 C48 C39 0.3(13) . . . . ?
C27 C68 C85 C80 -177.4(9) . . . . ?
C27 C68 C85 C23 -0.1(13) . . . . ?
C27 C7 C31 C23 1.2(15) . . . . ?
C55 N11 C58 C14 -18.5(11) . . . . ?
C55 N11 C58 C30 111.6(8) . . . . ?
C55 C40 C70 C54 179.4(9) . . . . ?
C57 C60 C3 C49 0.9(13) . . . . ?
C59 C74 C11 C28 -0.9(15) . . . . ?
C63 C1 C6 N9 -176.9(10) . . . . ?
C63 C54 C70 C40 -1.7(15) . . . . ?
C2 C22 C82 N3 55.2(12) . . . . ?
C2 C22 C82 C47 -64.8(10) . . . . ?
C2 C22 C33 C17 1.8(15) . . . . ?
C65 C71 C79 C19 -0.6(18) . . . . ?
C33 C22 C82 N3 -124.6(9) . . . . ?
C33 C22 C82 C47 115.4(9) . . . . ?
C33 C22 C2 C5 -0.9(15) . . . . ?
C33 C17 C75 C5 -1.6(16) . . . . ?
C67 C37 C81 C51 0.7(17) . . . . ?
C17 C75 C5 C2 2.5(17) . . . . ?
C9 C35 C41 C84 -0.1(16) . . . . ?
C73 C15 C39 C48 -2.5(16) . . . . ?
C19 C52 C13 C65 1.0(15) . . . . ?
C39 C15 C73 C53 1.4(15) . . . . ?
C41 C35 C9 C66 -0.7(16) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 36 electrons were 
found in a volume of 246Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[CH3OH] per Formula Unit 
which account for 36 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.258 0.237 0.823 107.1 18.0 '1 CH3OH'
2 0.439 0.580 0.216 15.6 0.0 ?
3 0.561 0.080 0.784 15.6 0.0 ?
4 0.742 0.737 0.177 107.1 17.7 '1 CH3OH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT420_EuS                 
;
PROBLEM: D-H Bond Without Acceptor  O8       --H8A      .     Please Check 
RESPONSE: The solvent molecules are highly disordered, which supposed to form hydrogen 
bond with methanol molecules have been removed by Olex2 solvent mask procedure.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_08-293
_database_code_depnum_ccdc_archive 'CCDC 2326394'
loop_
_audit_author_name
_audit_author_address
'zunqi liu'
;Xinjiang Agricultural University
China
;
_audit_update_record             
;
2024-01-18 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;
_audit_creation_date             2022-07-05
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C10 H10 Cd Cl4 N10)'
_chemical_formula_sum            'C5 H5 Cd0.50 Cl2 N5'
_chemical_formula_weight         262.24
_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'
Cd Cd -0.8075 1.2024 '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'

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

_cell_length_a                   7.5040(8)
_cell_length_b                   8.5271(9)
_cell_length_c                   14.7168(11)
_cell_angle_alpha                92.638(7)
_cell_angle_beta                 104.088(8)
_cell_angle_gamma                111.840(10)
_cell_volume                     838.00(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2755
_cell_measurement_temperature    293.00(10)
_cell_measurement_theta_max      28.6530
_cell_measurement_theta_min      2.7830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.959
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    2.079
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5439
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.603
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  34.00   1.00    2.00    --   11.90 -57.00 -60.00   88
  2  ω    -15.00  78.00   1.00    2.00    --   11.90  77.00-150.00   93
  3  ω    -15.00  85.00   1.00    2.00    --   11.90  57.00  90.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1040284000
_diffrn_orient_matrix_UB_12      0.0411820000
_diffrn_orient_matrix_UB_13      0.0051821000
_diffrn_orient_matrix_UB_21      0.0204540000
_diffrn_orient_matrix_UB_22      -0.0066322000
_diffrn_orient_matrix_UB_23      0.0490000000
_diffrn_orient_matrix_UB_31      0.0042671000
_diffrn_orient_matrix_UB_32      -0.0804977000
_diffrn_orient_matrix_UB_33      -0.0099753000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2415
_reflns_number_total             2946
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.148
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2946
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.102
_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)+(0.0428P)²+0.3558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1031
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4), C1(H1), C5(H5), N9(H9), C6(H6), C10(H10)
2.b X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N8(H8A,H8B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.000000 0.500000 1.000000 0.02564(17) Uani 1 2 d S . P . .
Cl1 Cl 0.89724(19) 0.18092(15) 0.94181(9) 0.0318(3) Uani 1 1 d . . . . .
Cl2 Cl 1.08770(19) 0.57196(17) 0.84461(9) 0.0358(4) Uani 1 1 d . . . . .
N1 N 0.4784(6) 0.1702(5) 1.0423(3) 0.0299(11) Uani 1 1 d . . . . .
H1A H 0.422934 0.086155 1.069964 0.036 Uiso 1 1 calc R U . . .
H1B H 0.587726 0.253487 1.073287 0.036 Uiso 1 1 calc R U . . .
N2 N 0.2222(6) 0.0396(5) 0.9032(3) 0.0265(10) Uani 1 1 d . . . . .
N3 N 0.1729(6) 0.1595(6) 0.7622(3) 0.0313(11) Uani 1 1 d . . . . .
N4 N 0.4457(6) 0.4326(5) 0.7753(3) 0.0295(10) Uani 1 1 d . . . . .
H4 H 0.405873 0.461043 0.721097 0.035 Uiso 1 1 calc R U . . .
N5 N 0.6405(6) 0.4511(5) 0.9200(3) 0.0273(10) Uani 1 1 d . . . . .
C1 C 0.1197(8) 0.0390(7) 0.8136(4) 0.0335(14) Uani 1 1 d . . . . .
H1 H 0.001114 -0.055490 0.786359 0.040 Uiso 1 1 calc R U . . .
C2 C 0.3959(7) 0.1715(6) 0.9528(4) 0.0247(12) Uani 1 1 d . . . . .
C3 C 0.4684(7) 0.3009(6) 0.8984(3) 0.0206(11) Uani 1 1 d . . . . .
C4 C 0.3483(7) 0.2892(6) 0.8084(4) 0.0249(12) Uani 1 1 d . . . . .
C5 C 0.6175(7) 0.5223(7) 0.8435(4) 0.0311(13) Uani 1 1 d . . . . .
H5 H 0.711424 0.625782 0.836806 0.037 Uiso 1 1 calc R U . . .
Cd2 Cd 0.500000 0.500000 0.500000 0.02686(18) Uani 1 2 d S . P . .
Cl3 Cl 0.2868(2) 0.29172(16) 0.34916(9) 0.0356(4) Uani 1 1 d . . . . .
Cl4 Cl 0.81108(18) 0.57867(16) 0.43410(9) 0.0310(3) Uani 1 1 d . . . . .
N6 N 0.4587(7) -0.0599(6) 0.7319(3) 0.0328(11) Uani 1 1 d . . . . .
N7 N 0.1956(6) -0.1636(5) 0.5889(3) 0.0300(11) Uani 1 1 d . . . . .
N8 N 0.1681(6) -0.0262(5) 0.4567(3) 0.0278(10) Uani 1 1 d . . . . .
H8A H 0.059705 -0.112063 0.427539 0.033 Uiso 1 1 calc R U . . .
H8B H 0.213250 0.060527 0.428843 0.033 Uiso 1 1 calc R U . . .
N9 N 0.7082(6) 0.2117(5) 0.7214(3) 0.0290(10) Uani 1 1 d . . . . .
H9 H 0.795460 0.228656 0.775003 0.035 Uiso 1 1 calc R U . . .
N10 N 0.5658(6) 0.2600(5) 0.5804(3) 0.0242(10) Uani 1 1 d . . . . .
C6 C 0.7215(7) 0.3171(6) 0.6561(4) 0.0292(13) Uani 1 1 d . . . . .
H6 H 0.830001 0.420374 0.663536 0.035 Uiso 1 1 calc R U . . .
C7 C 0.4464(7) 0.1045(6) 0.5997(3) 0.0210(11) Uani 1 1 d . . . . .
C8 C 0.5323(7) 0.0735(6) 0.6878(3) 0.0229(11) Uani 1 1 d . . . . .
C9 C 0.2649(7) -0.0277(6) 0.5440(4) 0.0229(11) Uani 1 1 d . . . . .
C10 C 0.2887(8) -0.1747(7) 0.6780(4) 0.0342(14) Uani 1 1 d . . . . .
H10 H 0.226982 -0.271879 0.703193 0.041 Uiso 1 1 calc R U . . .


_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
Cd1 Cl1 2.5756(13) 2_767 ?
Cd1 Cl1 2.5756(13) . ?
Cd1 Cl2 2.5692(13) 2_767 ?
Cd1 Cl2 2.5691(13) . ?
Cd1 N5 2.532(4) . ?
Cd1 N5 2.532(4) 2_767 ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N1 C2 1.315(6) . ?
N2 C1 1.354(7) . ?
N2 C2 1.367(6) . ?
N3 C1 1.304(7) . ?
N3 C4 1.353(6) . ?
N4 H4 0.8600 . ?
N4 C4 1.353(7) . ?
N4 C5 1.350(6) . ?
N5 C3 1.393(6) . ?
N5 C5 1.308(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.414(7) . ?
C3 C4 1.385(7) . ?
C5 H5 0.9300 . ?
Cd2 Cl3 2.5368(12) 2_666 ?
Cd2 Cl3 2.5369(12) . ?
Cd2 Cl4 2.6147(13) . ?
Cd2 Cl4 2.6147(13) 2_666 ?
Cd2 N10 2.554(4) . ?
Cd2 N10 2.554(4) 2_666 ?
N6 C8 1.340(7) . ?
N6 C10 1.312(7) . ?
N7 C9 1.356(7) . ?
N7 C10 1.353(7) . ?
N8 H8A 0.8600 . ?
N8 H8B 0.8600 . ?
N8 C9 1.317(6) . ?
N9 H9 0.8600 . ?
N9 C6 1.342(7) . ?
N9 C8 1.359(6) . ?
N10 C6 1.318(6) . ?
N10 C7 1.384(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.384(7) . ?
C7 C9 1.424(6) . ?
C10 H10 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
Cl1 Cd1 Cl1 180.00(6) . 2_767 ?
Cl2 Cd1 Cl1 90.60(4) 2_767 . ?
Cl2 Cd1 Cl1 90.60(4) . 2_767 ?
Cl2 Cd1 Cl1 89.40(4) 2_767 2_767 ?
Cl2 Cd1 Cl1 89.40(4) . . ?
Cl2 Cd1 Cl2 180.0 . 2_767 ?
N5 Cd1 Cl1 93.75(10) . 2_767 ?
N5 Cd1 Cl1 86.25(10) . . ?
N5 Cd1 Cl1 93.75(10) 2_767 . ?
N5 Cd1 Cl1 86.25(10) 2_767 2_767 ?
N5 Cd1 Cl2 89.52(10) 2_767 2_767 ?
N5 Cd1 Cl2 89.52(10) . . ?
N5 Cd1 Cl2 90.48(10) 2_767 . ?
N5 Cd1 Cl2 90.48(10) . 2_767 ?
N5 Cd1 N5 180.0 . 2_767 ?
H1A N1 H1B 120.0 . . ?
C2 N1 H1A 120.0 . . ?
C2 N1 H1B 120.0 . . ?
C1 N2 C2 123.5(5) . . ?
C1 N3 C4 112.1(5) . . ?
C4 N4 H4 126.6 . . ?
C5 N4 H4 126.6 . . ?
C5 N4 C4 106.8(5) . . ?
C3 N5 Cd1 129.7(3) . . ?
C5 N5 Cd1 113.9(3) . . ?
C5 N5 C3 103.1(4) . . ?
N2 C1 H1 117.2 . . ?
N3 C1 N2 125.6(5) . . ?
N3 C1 H1 117.2 . . ?
N1 C2 N2 120.3(5) . . ?
N1 C2 C3 126.4(4) . . ?
N2 C2 C3 113.3(5) . . ?
N5 C3 C2 131.8(5) . . ?
C4 C3 N5 110.3(5) . . ?
C4 C3 C2 117.8(4) . . ?
N3 C4 C3 127.2(5) . . ?
N4 C4 N3 127.1(5) . . ?
N4 C4 C3 105.6(4) . . ?
N4 C5 H5 122.9 . . ?
N5 C5 N4 114.2(4) . . ?
N5 C5 H5 122.9 . . ?
Cl3 Cd2 Cl3 180.0 2_666 . ?
Cl3 Cd2 Cl4 89.63(4) . . ?
Cl3 Cd2 Cl4 89.63(4) 2_666 2_666 ?
Cl3 Cd2 Cl4 90.37(4) 2_666 . ?
Cl3 Cd2 Cl4 90.37(4) . 2_666 ?
Cl3 Cd2 N10 89.49(9) . 2_666 ?
Cl3 Cd2 N10 90.51(9) 2_666 2_666 ?
Cl3 Cd2 N10 89.48(9) 2_666 . ?
Cl3 Cd2 N10 90.52(9) . . ?
Cl4 Cd2 Cl4 180.0 2_666 . ?
N10 Cd2 Cl4 93.41(9) . . ?
N10 Cd2 Cl4 86.59(9) 2_666 . ?
N10 Cd2 Cl4 93.41(9) 2_666 2_666 ?
N10 Cd2 Cl4 86.59(9) . 2_666 ?
N10 Cd2 N10 180.00(17) 2_666 . ?
C10 N6 C8 111.5(5) . . ?
C10 N7 C9 123.8(4) . . ?
H8A N8 H8B 120.0 . . ?
C9 N8 H8A 120.0 . . ?
C9 N8 H8B 120.0 . . ?
C6 N9 H9 126.1 . . ?
C6 N9 C8 107.8(4) . . ?
C8 N9 H9 126.1 . . ?
C6 N10 Cd2 112.9(3) . . ?
C6 N10 C7 103.1(4) . . ?
C7 N10 Cd2 134.8(3) . . ?
N9 C6 H6 123.3 . . ?
N10 C6 N9 113.5(4) . . ?
N10 C6 H6 123.3 . . ?
N10 C7 C9 131.9(5) . . ?
C8 C7 N10 111.2(4) . . ?
C8 C7 C9 116.8(4) . . ?
N6 C8 N9 127.1(5) . . ?
N6 C8 C7 128.4(4) . . ?
N9 C8 C7 104.4(4) . . ?
N7 C9 C7 113.6(5) . . ?
N8 C9 N7 120.7(4) . . ?
N8 C9 C7 125.7(5) . . ?
N6 C10 N7 125.6(5) . . ?
N6 C10 H10 117.2 . . ?
N7 C10 H10 117.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 N5 C3 C2 46.9(7) . . . . ?
Cd1 N5 C3 C4 -137.2(4) . . . . ?
Cd1 N5 C5 N4 145.7(4) . . . . ?
N1 C2 C3 N5 3.1(9) . . . . ?
N1 C2 C3 C4 -172.5(5) . . . . ?
N2 C2 C3 N5 -177.4(5) . . . . ?
N2 C2 C3 C4 7.0(7) . . . . ?
N5 C3 C4 N3 177.9(5) . . . . ?
N5 C3 C4 N4 -0.5(5) . . . . ?
C1 N2 C2 N1 174.1(5) . . . . ?
C1 N2 C2 C3 -5.4(7) . . . . ?
C1 N3 C4 N4 179.5(5) . . . . ?
C1 N3 C4 C3 1.4(7) . . . . ?
C2 N2 C1 N3 1.6(9) . . . . ?
C2 C3 C4 N3 -5.6(8) . . . . ?
C2 C3 C4 N4 176.0(4) . . . . ?
C3 N5 C5 N4 0.6(6) . . . . ?
C4 N3 C1 N2 0.7(8) . . . . ?
C4 N4 C5 N5 -1.0(6) . . . . ?
C5 N4 C4 N3 -177.5(5) . . . . ?
C5 N4 C4 C3 0.9(5) . . . . ?
C5 N5 C3 C2 -175.9(6) . . . . ?
C5 N5 C3 C4 0.0(5) . . . . ?
Cd2 N10 C6 N9 151.2(4) . . . . ?
Cd2 N10 C7 C8 -141.4(4) . . . . ?
Cd2 N10 C7 C9 43.3(7) . . . . ?
N10 C7 C8 N6 177.6(5) . . . . ?
N10 C7 C8 N9 -1.0(5) . . . . ?
N10 C7 C9 N7 178.8(5) . . . . ?
N10 C7 C9 N8 -0.5(8) . . . . ?
C6 N9 C8 N6 -178.2(5) . . . . ?
C6 N9 C8 C7 0.4(5) . . . . ?
C6 N10 C7 C8 1.1(5) . . . . ?
C6 N10 C7 C9 -174.3(5) . . . . ?
C7 N10 C6 N9 -0.8(5) . . . . ?
C8 N6 C10 N7 0.0(8) . . . . ?
C8 N9 C6 N10 0.3(6) . . . . ?
C8 C7 C9 N7 3.7(6) . . . . ?
C8 C7 C9 N8 -175.6(5) . . . . ?
C9 N7 C10 N6 -1.8(9) . . . . ?
C9 C7 C8 N6 -6.2(8) . . . . ?
C9 C7 C8 N9 175.2(4) . . . . ?
C10 N6 C8 N9 -177.5(5) . . . . ?
C10 N6 C8 C7 4.2(8) . . . . ?
C10 N7 C9 N8 179.1(5) . . . . ?
C10 N7 C9 C7 -0.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.381
_oxdiff_exptl_absorpt_empirical_full_min 0.748
####################################################################### 
# 
# 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_GdR
_database_code_depnum_ccdc_archive 'CCDC 2313860'
loop_
_audit_author_name
_audit_author_address
'Yuxin Tang'
;Jilin University
China
;
_audit_update_record             
;
2024-01-28 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;
_audit_creation_date             2024-01-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        R-Gd
_chemical_formula_moiety         
'C42 H36 Cl2 Gd N6 O, C43 H38 Cl2 Gd N6 O, 2(Cl), 7(C H4 O), H2 O, 1[CH3OH], 1[H2O]'
_chemical_formula_sum            'C93 H110 Cl6 Gd2 N12 O12'
_chemical_formula_weight         2115.12
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   18.1664(4)
_cell_length_b                   10.6762(2)
_cell_length_c                   25.5474(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.5720(10)
_cell_angle_gamma                90
_cell_volume                     4854.15(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    180.0
_cell_measurement_theta_max      25.061
_cell_measurement_theta_min      2.618
_shelx_estimated_absorpt_T_max   0.797
_shelx_estimated_absorpt_T_min   0.742
_exptl_absorpt_coefficient_mu    1.583
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1304 before and 0.0658 after correction.
The Ratio of minimum to maximum transmission is 0.8830.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2156
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            58921
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.081
_diffrn_reflns_theta_min         2.074
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.992
_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_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.874
_reflns_Friedel_fraction_full    0.957
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                16104
_reflns_number_total             16980
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.225
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
 Flack x determined using 7115 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.001(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1099
_refine_ls_number_reflns         16980
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0281P)²+7.5192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0771
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O1-H1
 0.87 with sigma of 0.01
 O9-C92
 1.23 with sigma of 0.02
 O7-C90
 1.39 with sigma of 0.02
 C8-O91
 1.43 with sigma of 0.02
 Gd2-H1
 3.043117 with sigma of 0.02
 C51-H1
 1.931813 with sigma of 0.02
 Gd1-H2A \\sim Gd1-H2B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C92) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(O91)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Y: Gd1(0.22348)
5.a Everything fixed:
 O7, H7, O91, H91A
5.b Riding coordinates:
 O8(H8D,H8E)
5.c Free rotating group:
 O2(H2A,H2B)
5.d Ternary CH refined with riding coordinates:
 C10(H10), C18(H18), C44(H44), C46(H46), C60(H60), C66(H66), C68(H68), C25(H25)
5.e Aromatic/amide H refined with riding coordinates:
 C91(H91), C14(H14), C16(H16), C20(H20), C22(H22), C30(H30), C36(H36),
 C38(H38), C40(H40), C42(H42), C48(H48), C52(H52), C54(H54), C56(H56), C64(H64),
  C70(H70), C72(H72), C76(H76), C78(H78), C80(H80), C82(H82), C84(H84),
 C85(H85), C43(H43), C11(H11), C45(H45), C23(H23), C47(H47), C3(H3), C49(H49),
 C13(H13), C53(H53), C27(H27), C55(H55), C57(H57), C29(H29), C59(H59), C15(H15),
  C61(H61), C31(H31), C2(H2), C65(H65), C33(H33), C67(H67), C17(H17), C69(H69),
 C35(H35), C71(H71), C73(H73), C37(H37), C75(H75), C19(H19), C77(H77), C39(H39),
  C79(H79), C5(H5), C81(H81), C41(H41), C83(H83), C21(H21)
5.f Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,H88B,
 H88C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C8(H8A,H8B,H8C), C92(H92A,
 H92B,H92C)
5.g Idealised tetrahedral OH refined as rotating group:
 O3(H3A), O4(H4), O5(H5A), O6(H6), O9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.72982(2) 0.2235 0.92150(2) 0.01685(8) Uani 1 1 d D . . . .
Gd2 Gd 0.76957(2) -0.16723(4) 0.58705(2) 0.01994(9) Uani 1 1 d D . . . .
Cl4 Cl 0.70735(11) -0.00805(18) 0.88258(7) 0.0275(4) Uani 1 1 d . . . . .
Cl2 Cl 0.77986(10) 0.07618(19) 0.61632(7) 0.0274(4) Uani 1 1 d . . . . .
Cl3 Cl 0.70568(10) 0.47295(17) 0.90727(7) 0.0297(4) Uani 1 1 d . . . . .
Cl1 Cl 0.76939(12) -0.33199(18) 0.50813(7) 0.0356(4) Uani 1 1 d . . . . .
N4 N 0.7437(3) -0.0318(6) 0.5007(2) 0.0228(13) Uani 1 1 d . . . . .
O2 O 0.7824(3) 0.3285(5) 1.00454(17) 0.0307(11) Uani 1 1 d G . . . .
H2A H 0.7981 0.2895 1.0346 0.046 Uiso 1 1 d DG U . . .
H2B H 0.7679 0.4014 1.0139 0.046 Uiso 1 1 d DG U . . .
N1 N 0.8022(3) -0.1520(6) 0.6908(2) 0.0218(12) Uani 1 1 d . . . . .
N12 N 0.8671(3) 0.1331(5) 0.9611(2) 0.0178(11) Uani 1 1 d . . . . .
N8 N 0.6205(3) 0.1988(5) 0.9709(2) 0.0172(12) Uani 1 1 d . . . . .
N9 N 0.5886(3) 0.2468(5) 0.8671(2) 0.0189(12) Uani 1 1 d . . . . .
N6 N 0.6586(3) -0.1681(6) 0.6416(2) 0.0248(12) Uani 1 1 d . . . . .
N3 N 0.8849(3) -0.0945(6) 0.5455(2) 0.0254(13) Uani 1 1 d . . . . .
C1 C 0.6343(4) 0.2272(8) 0.7868(2) 0.0225(13) Uani 1 1 d . . . . .
O1 O 0.7571(3) -0.3768(5) 0.62849(19) 0.0288(11) Uani 1 1 d D . . . .
H1 H 0.744(4) -0.379(3) 0.6597(15) 0.043 Uiso 1 1 d D U . . .
N2 N 0.9039(3) -0.2221(6) 0.6357(2) 0.0256(14) Uani 1 1 d . . . . .
N5 N 0.6318(3) -0.1404(5) 0.5375(2) 0.0226(13) Uani 1 1 d . . . . .
C4 C 0.7497(4) -0.1174(7) 0.7186(3) 0.0236(15) Uani 1 1 d . . . . .
N11 N 0.8403(3) 0.2747(5) 0.8752(2) 0.0198(12) Uani 1 1 d . . . . .
N10 N 0.7034(3) 0.2448(6) 0.8164(2) 0.0194(13) Uani 1 1 d . . . . .
C6 C 0.4673(4) 0.3540(8) 0.8685(3) 0.0240(16) Uani 1 1 d . . . . .
C91 C 0.8748(4) 0.0459(7) 0.9950(3) 0.0228(14) Uani 1 1 d . . . . .
H91 H 0.9225 0.0077 1.0064 0.027 Uiso 1 1 calc R U . . .
C10 C 0.5780(3) -0.1816(7) 0.6156(3) 0.0243(14) Uani 1 1 d . . . . .
H10 H 0.5523 -0.0992 0.6170 0.029 Uiso 1 1 calc R U . . .
C12 C 0.6873(4) 0.0350(7) 1.0229(3) 0.0202(15) Uani 1 1 d . . . . .
C14 C 0.5735(4) 0.2370(8) 0.8170(3) 0.0223(15) Uani 1 1 d . . . . .
H14 H 0.5226 0.2358 0.7986 0.027 Uiso 1 1 calc R U . . .
C16 C 1.0892(4) -0.2471(10) 0.6558(3) 0.039(2) Uani 1 1 d . . . . .
H16 H 1.0868 -0.1582 0.6545 0.047 Uiso 1 1 calc R U . . .
C18 C 0.9140(3) 0.2979(6) 0.9110(3) 0.0200(14) Uani 1 1 d . . . . .
H18 H 0.9055 0.3626 0.9375 0.024 Uiso 1 1 calc R U . . .
C20 C 1.0147(4) 0.2759(8) 0.8555(3) 0.0317(17) Uani 1 1 d . . . . .
H20 H 1.0123 0.1873 0.8584 0.038 Uiso 1 1 calc R U . . .
C22 C 0.6141(4) -0.0691(7) 0.4972(3) 0.0265(15) Uani 1 1 d . . . . .
H22 H 0.5628 -0.0586 0.4807 0.032 Uiso 1 1 calc R U . . .
C24 C 1.0029(4) 0.1978(6) 0.9885(3) 0.0243(15) Uani 1 1 d . . . . .
C26 C 0.5389(4) -0.2798(9) 0.6436(3) 0.0311(16) Uani 1 1 d . . . . .
C28 C 0.9730(4) 0.3504(7) 0.8825(3) 0.0244(15) Uani 1 1 d . . . . .
C30 C 0.4843(4) 0.4807(8) 0.8738(3) 0.0335(19) Uani 1 1 d . . . . .
H30 H 0.5312 0.5062 0.8947 0.040 Uiso 1 1 calc R U . . .
C32 C 0.7614(3) 0.2483(6) 0.7904(2) 0.0185(13) Uani 1 1 d . . . . .
C34 C 0.4953(4) 0.2727(7) 0.9877(3) 0.0225(15) Uani 1 1 d . . . . .
C36 C 0.7542(4) -0.1304(7) 1.0730(3) 0.0298(17) Uani 1 1 d . . . . .
H36 H 0.7564 -0.1989 1.0970 0.036 Uiso 1 1 calc R U . . .
C38 C 0.4367(4) 0.1868(7) 0.9778(3) 0.0264(17) Uani 1 1 d . . . . .
H38 H 0.4321 0.1320 0.9480 0.032 Uiso 1 1 calc R U . . .
C40 C 0.9967(4) 0.2769(7) 1.0302(3) 0.0276(15) Uani 1 1 d . . . . .
H40 H 0.9499 0.3155 1.0313 0.033 Uiso 1 1 calc R U . . .
C42 C 0.6206(4) 0.1146(7) 1.0059(3) 0.0220(15) Uani 1 1 d . . . . .
H42 H 0.5776 0.1030 1.0213 0.026 Uiso 1 1 calc R U . . .
C44 C 0.5236(3) 0.2545(6) 0.8941(3) 0.0197(15) Uani 1 1 d . . . . .
H44 H 0.4977 0.1714 0.8910 0.024 Uiso 1 1 calc R U . . .
C46 C 0.5746(4) -0.2171(7) 0.5570(3) 0.0242(15) Uani 1 1 d . . . . .
H46 H 0.5909 -0.3064 0.5565 0.029 Uiso 1 1 calc R U . . .
C48 C 0.8752(4) -0.0203(7) 0.5066(3) 0.0253(16) Uani 1 1 d . . . . .
H48 H 0.9173 0.0091 0.4933 0.030 Uiso 1 1 calc R U . . .
C50 C 0.8105(3) 0.0027(6) 1.0170(3) 0.0202(14) Uani 1 1 d . . . . .
N7 N 0.7469(3) 0.0669(6) 1.0011(2) 0.0190(12) Uani 1 1 d . . . . .
C52 C 0.8352(4) 0.2688(6) 0.8252(3) 0.0226(14) Uani 1 1 d . . . . .
H52 H 0.8788 0.2775 0.8103 0.027 Uiso 1 1 calc R U . . .
C54 C 1.1529(5) -0.3057(10) 0.6847(3) 0.045(2) Uani 1 1 d . . . . .
H54 H 1.1938 -0.2569 0.7030 0.054 Uiso 1 1 calc R U . . .
C56 C 1.0603(4) 0.3292(11) 0.8242(3) 0.044(2) Uani 1 1 d . . . . .
H56 H 1.0889 0.2772 0.8056 0.053 Uiso 1 1 calc R U . . .
C58 C 1.0086(4) -0.1637(8) 0.5242(3) 0.0287(15) Uani 1 1 d . . . . .
C60 C 0.9353(3) 0.1767(6) 0.9423(3) 0.0214(14) Uani 1 1 d . . . . .
H60 H 0.9492 0.1123 0.9175 0.026 Uiso 1 1 calc R U . . .
C62 C 0.6723(4) -0.0031(7) 0.4762(3) 0.0269(16) Uani 1 1 d . . . . .
C64 C 0.8162(4) -0.0981(7) 1.0526(3) 0.0244(15) Uani 1 1 d . . . . .
H64 H 0.8619 -0.1433 1.0626 0.029 Uiso 1 1 calc R U . . .
C66 C 0.9631(3) -0.1394(7) 0.5672(3) 0.0247(15) Uani 1 1 d . . . . .
H66 H 0.9897 -0.0738 0.5919 0.030 Uiso 1 1 calc R U . . .
C68 C 0.5544(3) 0.2823(6) 0.9540(3) 0.0200(13) Uani 1 1 d . . . . .
H68 H 0.5733 0.3705 0.9567 0.024 Uiso 1 1 calc R U . . .
C70 C 0.4455(5) -0.3325(11) 0.6942(3) 0.051(3) Uani 1 1 d . . . . .
H70 H 0.4062 -0.3085 0.7117 0.062 Uiso 1 1 calc R U . . .
C72 C 0.7686(4) -0.0751(7) 0.7708(3) 0.0278(16) Uani 1 1 d . . . . .
H72 H 0.7306 -0.0491 0.7891 0.033 Uiso 1 1 calc R U . . .
C74 C 0.7993(4) 0.0213(7) 0.4817(3) 0.0238(16) Uani 1 1 d . . . . .
C76 C 0.9282(4) -0.1962(8) 0.6843(3) 0.0287(19) Uani 1 1 d . . . . .
H76 H 0.9801 -0.2049 0.6998 0.034 Uiso 1 1 calc R U . . .
C78 C 0.7522(4) 0.2339(8) 0.7359(3) 0.0281(15) Uani 1 1 d . . . . .
H78 H 0.7942 0.2375 0.7190 0.034 Uiso 1 1 calc R U . . .
C80 C 1.1336(4) 0.1662(9) 1.0278(3) 0.038(2) Uani 1 1 d . . . . .
H80 H 1.1807 0.1289 1.0268 0.045 Uiso 1 1 calc R U . . .
C82 C 0.5004(4) 0.3513(8) 1.0316(3) 0.0310(17) Uani 1 1 d . . . . .
H82 H 0.5408 0.4092 1.0394 0.037 Uiso 1 1 calc R U . . .
C84 C 0.8972(4) -0.1091(7) 0.7691(3) 0.0303(17) Uani 1 1 d . . . . .
H84 H 0.9490 -0.1065 0.7855 0.036 Uiso 1 1 calc R U . . .
C85 C 1.0713(4) 0.1403(8) 0.9871(3) 0.0302(17) Uani 1 1 d . . . . .
H85 H 1.0756 0.0842 0.9590 0.036 Uiso 1 1 calc R U . . .
C43 C 0.3851(4) 0.1803(8) 1.0107(3) 0.0311(19) Uani 1 1 d . . . . .
H43 H 0.3462 0.1195 1.0037 0.037 Uiso 1 1 calc R U . . .
C11 C 0.6723(4) -0.1281(7) 0.6892(3) 0.0254(16) Uani 1 1 d . . . . .
H11 H 0.6321 -0.1050 0.7059 0.030 Uiso 1 1 calc R U . . .
C45 C 1.0642(5) 0.4571(11) 0.8198(4) 0.055(3) Uani 1 1 d . . . . .
H45 H 1.0963 0.4931 0.7988 0.066 Uiso 1 1 calc R U . . .
C23 C 0.6889(4) -0.0619(7) 1.0583(3) 0.0237(15) Uani 1 1 d . . . . .
H23 H 0.6458 -0.0816 1.0724 0.028 Uiso 1 1 calc R U . . .
C47 C 0.4800(5) -0.2451(9) 0.6677(3) 0.039(2) Uani 1 1 d . . . . .
H47 H 0.4634 -0.1605 0.6659 0.047 Uiso 1 1 calc R U . . .
C3 C 0.8433(4) -0.0711(7) 0.7960(3) 0.0308(16) Uani 1 1 d . . . . .
H3 H 0.8571 -0.0423 0.8319 0.037 Uiso 1 1 calc R U . . .
C49 C 1.0926(5) -0.2121(9) 0.4475(4) 0.046(2) Uani 1 1 d . . . . .
H49 H 1.1211 -0.2280 0.4209 0.056 Uiso 1 1 calc R U . . .
C25 C 0.9561(3) -0.2569(7) 0.5998(3) 0.0248(15) Uani 1 1 d . . . . .
H25 H 0.9296 -0.3212 0.5743 0.030 Uiso 1 1 calc R U . . .
C51 C 0.7959(5) -0.4917(8) 0.6231(4) 0.047(2) Uani 1 1 d D . . . .
H51A H 0.8071 -0.4966 0.5872 0.070 Uiso 1 1 calc R U . . .
H51B H 0.7643 -0.5628 0.6287 0.070 Uiso 1 1 calc R U . . .
H51C H 0.8430 -0.4942 0.6497 0.070 Uiso 1 1 calc R U . . .
C13 C 0.4429(4) -0.1206(8) 0.5300(3) 0.0322(18) Uani 1 1 d . . . . .
H13 H 0.4550 -0.0607 0.5579 0.039 Uiso 1 1 calc R U . . .
C53 C 0.6802(4) 0.2141(8) 0.7060(3) 0.0304(15) Uani 1 1 d . . . . .
H53 H 0.6723 0.2015 0.6685 0.036 Uiso 1 1 calc R U . . .
C27 C 0.7867(4) 0.1071(8) 0.4392(3) 0.0328(18) Uani 1 1 d . . . . .
H27 H 0.8277 0.1436 0.4268 0.039 Uiso 1 1 calc R U . . .
C55 C 0.9773(4) 0.4806(8) 0.8781(3) 0.0341(18) Uani 1 1 d . . . . .
H55 H 0.9496 0.5328 0.8972 0.041 Uiso 1 1 calc R U . . .
C7 C 0.4960(4) -0.2092(7) 0.5232(3) 0.0259(15) Uani 1 1 d . . . . .
C57 C 0.4477(4) 0.3474(8) 1.0643(3) 0.0361(18) Uani 1 1 d . . . . .
H57 H 0.4515 0.4031 1.0937 0.043 Uiso 1 1 calc R U . . .
C29 C 0.6206(4) 0.2132(8) 0.7320(3) 0.0269(15) Uani 1 1 d . . . . .
H29 H 0.5706 0.2030 0.7124 0.032 Uiso 1 1 calc R U . . .
C59 C 0.3891(4) 0.2599(8) 1.0532(3) 0.035(2) Uani 1 1 d . . . . .
H59 H 0.3525 0.2560 1.0750 0.042 Uiso 1 1 calc R U . . .
C15 C 0.3725(5) -0.1181(9) 0.4969(4) 0.043(2) Uani 1 1 d . . . . .
H15 H 0.3371 -0.0563 0.5022 0.052 Uiso 1 1 calc R U . . .
C61 C 0.7143(5) 0.1373(9) 0.4159(3) 0.039(2) Uani 1 1 d . . . . .
H61 H 0.7042 0.1965 0.3877 0.047 Uiso 1 1 calc R U . . .
C31 C 0.5612(4) -0.4033(8) 0.6453(4) 0.044(2) Uani 1 1 d . . . . .
H31 H 0.6011 -0.4275 0.6285 0.053 Uiso 1 1 calc R U . . .
C63 C 0.8742(4) -0.1518(9) 0.7166(3) 0.0294(17) Uani 1 1 d . . . . .
C2 C 1.1271(4) 0.2452(8) 1.0692(3) 0.039(2) Uani 1 1 d . . . . .
H2 H 1.1695 0.2620 1.0967 0.047 Uiso 1 1 calc R U . . .
C65 C 1.1193(5) -0.1321(10) 0.4881(4) 0.048(3) Uani 1 1 d . . . . .
H65 H 1.1673 -0.0946 0.4904 0.058 Uiso 1 1 calc R U . . .
C33 C 0.3492(5) 0.4085(10) 0.8115(3) 0.046(2) Uani 1 1 d . . . . .
H33 H 0.3029 0.3833 0.7898 0.055 Uiso 1 1 calc R U . . .
C67 C 1.0587(4) 0.3000(7) 1.0706(3) 0.0355(18) Uani 1 1 d . . . . .
H67 H 1.0540 0.3538 1.0994 0.043 Uiso 1 1 calc R U . . .
C17 C 0.9818(5) -0.2473(7) 0.4830(3) 0.0352(19) Uani 1 1 d . . . . .
H17 H 0.9348 -0.2881 0.4811 0.042 Uiso 1 1 calc R U . . .
C69 C 0.3995(4) 0.3169(9) 0.8370(3) 0.0341(19) Uani 1 1 d . . . . .
H69 H 0.3871 0.2305 0.8327 0.041 Uiso 1 1 calc R U . . .
C35 C 0.4758(4) -0.2949(8) 0.4814(3) 0.042(2) Uani 1 1 d . . . . .
H35 H 0.5113 -0.3556 0.4752 0.050 Uiso 1 1 calc R U . . .
C71 C 1.0767(4) -0.1046(9) 0.5264(3) 0.0364(19) Uani 1 1 d . . . . .
H71 H 1.0945 -0.0455 0.5538 0.044 Uiso 1 1 calc R U . . .
C9 C 1.0297(4) -0.3165(8) 0.6289(3) 0.0310(19) Uani 1 1 d . . . . .
C73 C 1.0245(5) -0.2705(9) 0.4448(3) 0.0426(19) Uani 1 1 d . . . . .
H73 H 1.0065 -0.3272 0.4165 0.051 Uiso 1 1 calc R U . . .
C37 C 0.4344(5) 0.5699(9) 0.8492(4) 0.046(2) Uani 1 1 d . . . . .
H37 H 0.4467 0.6562 0.8538 0.055 Uiso 1 1 calc R U . . .
C75 C 0.3660(5) 0.5346(10) 0.8176(4) 0.049(3) Uani 1 1 d . . . . .
H75 H 0.3315 0.5959 0.8004 0.059 Uiso 1 1 calc R U . . .
C19 C 1.0219(5) 0.5337(9) 0.8459(4) 0.046(2) Uani 1 1 d . . . . .
H19 H 1.0233 0.6221 0.8418 0.055 Uiso 1 1 calc R U . . .
C77 C 0.6559(4) 0.0798(8) 0.4344(3) 0.0367(18) Uani 1 1 d . . . . .
H77 H 0.6052 0.0976 0.4183 0.044 Uiso 1 1 calc R U . . .
C39 C 0.3536(5) -0.2033(9) 0.4569(4) 0.051(2) Uani 1 1 d . . . . .
H39 H 0.3051 -0.2013 0.4344 0.061 Uiso 1 1 calc R U . . .
C79 C 1.1568(5) -0.4331(11) 0.6869(4) 0.058(3) Uani 1 1 d . . . . .
H79 H 1.1994 -0.4733 0.7078 0.069 Uiso 1 1 calc R U . . .
C5 C 1.0344(5) -0.4457(9) 0.6297(4) 0.041(2) Uani 1 1 d . . . . .
H5 H 0.9938 -0.4939 0.6106 0.049 Uiso 1 1 calc R U . . .
C81 C 1.0970(6) -0.5049(11) 0.6578(5) 0.059(3) Uani 1 1 d . . . . .
H81 H 1.1001 -0.5938 0.6577 0.071 Uiso 1 1 calc R U . . .
C41 C 0.4050(5) -0.2927(9) 0.4490(4) 0.059(3) Uani 1 1 d . . . . .
H41 H 0.3919 -0.3528 0.4213 0.071 Uiso 1 1 calc R U . . .
C83 C 0.4684(6) -0.4535(12) 0.6949(4) 0.064(3) Uani 1 1 d . . . . .
H83 H 0.4435 -0.5140 0.7124 0.077 Uiso 1 1 calc R U . . .
C21 C 0.5265(5) -0.4924(11) 0.6712(5) 0.066(3) Uani 1 1 d . . . . .
H21 H 0.5420 -0.5775 0.6727 0.080 Uiso 1 1 calc R U . . .
Cl6 Cl 1.07126(12) -0.0456(2) 0.85414(10) 0.0503(6) Uani 1 1 d . . . . .
Cl5 Cl 0.6903(3) -0.6320(8) 0.2363(2) 0.177(3) Uani 1 1 d . . . . .
O3 O 1.1632(3) -0.2733(6) 0.8991(2) 0.0464(13) Uani 1 1 d . . . . .
H3A H 1.1341 -0.2148 0.8865 0.070 Uiso 1 1 calc R U . . .
O4 O 0.6449(5) -0.4528(7) 0.7904(3) 0.068(2) Uani 1 1 d . . . . .
H4 H 0.6479 -0.4974 0.8178 0.102 Uiso 1 1 calc R U . . .
C86 C 1.2090(6) -0.3059(10) 0.8620(4) 0.063(3) Uani 1 1 d . . . . .
H86A H 1.2463 -0.2398 0.8614 0.094 Uiso 1 1 calc R U . . .
H86B H 1.1775 -0.3151 0.8263 0.094 Uiso 1 1 calc R U . . .
H86C H 1.2349 -0.3851 0.8729 0.094 Uiso 1 1 calc R U . . .
C87 C 0.6167(6) -0.3348(11) 0.7997(4) 0.064(3) Uani 1 1 d . . . . .
H87A H 0.5969 -0.2937 0.7655 0.096 Uiso 1 1 calc R U . . .
H87B H 0.6571 -0.2837 0.8204 0.096 Uiso 1 1 calc R U . . .
H87C H 0.5763 -0.3443 0.8198 0.096 Uiso 1 1 calc R U . . .
O5 O 1.2222(4) 0.0405(7) 0.9291(3) 0.0584(18) Uani 1 1 d . . . . .
H5A H 1.1794 0.0176 0.9130 0.088 Uiso 1 1 calc R U . . .
C88 C 1.2771(6) 0.0107(12) 0.8971(5) 0.070(3) Uani 1 1 d . . . . .
H88A H 1.3149 -0.0464 0.9169 0.105 Uiso 1 1 calc R U . . .
H88B H 1.3016 0.0878 0.8887 0.105 Uiso 1 1 calc R U . . .
H88C H 1.2519 -0.0296 0.8638 0.105 Uiso 1 1 calc R U . . .
O6 O 0.7492(4) -0.4245(7) 0.7310(3) 0.0624(19) Uani 1 1 d . . . . .
H6 H 0.7124 -0.4459 0.7443 0.094 Uiso 1 1 calc R U . . .
C89 C 0.8150(7) -0.4279(10) 0.7705(5) 0.075(3) Uani 1 1 d . . . . .
H89A H 0.8570 -0.4565 0.7548 0.112 Uiso 1 1 calc R U . . .
H89B H 0.8081 -0.4858 0.7989 0.112 Uiso 1 1 calc R U . . .
H89C H 0.8258 -0.3439 0.7855 0.112 Uiso 1 1 calc R U . . .
O7 O 1.0360 0.0599 0.6732 0.141 Uani 1 1 d D . . . .
H7 H 1.0743 0.1015 0.6705 0.211 Uiso 1 1 d . U . . .
C90 C 0.9885(7) 0.1337(12) 0.6983(5) 0.087(4) Uani 1 1 d D . . . .
H90A H 0.9359 0.1173 0.6816 0.130 Uiso 1 1 calc R U . . .
H90B H 0.9998 0.2225 0.6943 0.130 Uiso 1 1 calc R U . . .
H90C H 0.9968 0.1123 0.7363 0.130 Uiso 1 1 calc R U . . .
C8 C 0.7404(7) -0.5373(14) 0.3778(5) 0.089(4) Uani 1 1 d D U . . .
H8A H 0.7747 -0.4849 0.3621 0.133 Uiso 1 1 calc R U . . .
H8B H 0.7656 -0.6156 0.3909 0.133 Uiso 1 1 calc R U . . .
H8C H 0.7256 -0.4924 0.4075 0.133 Uiso 1 1 calc R U . . .
O91 O 0.6778 -0.5635 0.3397 0.158 Uani 1 1 d D U . . .
H91A H 0.6908 -0.5975 0.3134 0.237 Uiso 1 1 d . U . . .
O9 O 0.5437(7) -0.3951(14) 0.3559(5) 0.138(4) Uani 1 1 d D U . . .
H9 H 0.5080 -0.4444 0.3570 0.207 Uiso 1 1 calc R U . . .
C92 C 0.5659(9) -0.4064(16) 0.3034(6) 0.108(5) Uani 1 1 d D U . . .
H92A H 0.5290 -0.4578 0.2795 0.162 Uiso 1 1 calc R U . . .
H92B H 0.6155 -0.4459 0.3082 0.162 Uiso 1 1 calc R U . . .
H92C H 0.5679 -0.3229 0.2878 0.162 Uiso 1 1 calc R U . . .
O8 O 0.4431(9) 0.0028(12) 0.8191(6) 0.201(7) Uani 1 1 d . U . . .
H8D H 0.4569 0.0076 0.8537 0.302 Uiso 1 1 d R U . . .
H8E H 0.4744 0.0450 0.8042 0.302 Uiso 1 1 d R U . . .


_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 Cl4 2.6650(19) . ?
Gd1 Cl3 2.7118(18) . ?
Gd1 O2 2.420(5) . ?
Gd1 N12 2.677(5) . ?
Gd1 N8 2.570(5) . ?
Gd1 N9 2.673(5) . ?
Gd1 N11 2.585(5) . ?
Gd1 N10 2.642(5) . ?
Gd1 N7 2.603(5) . ?
Gd2 Cl2 2.700(2) . ?
Gd2 Cl1 2.6753(19) . ?
Gd2 N4 2.599(6) . ?
Gd2 N1 2.602(5) . ?
Gd2 N6 2.671(5) . ?
Gd2 N3 2.647(6) . ?
Gd2 O1 2.505(5) . ?
Gd2 N2 2.574(6) . ?
Gd2 N5 2.584(5) . ?
N4 C62 1.358(9) . ?
N4 C74 1.333(9) . ?
O2 H2A 0.8700 . ?
O2 H2B 0.8700 . ?
N1 C4 1.350(8) . ?
N1 C63 1.341(9) . ?
N12 C91 1.260(9) . ?
N12 C60 1.491(8) . ?
N8 C42 1.269(9) . ?
N8 C68 1.489(8) . ?
N9 C14 1.257(8) . ?
N9 C44 1.484(8) . ?
N6 C10 1.488(8) . ?
N6 C11 1.266(9) . ?
N3 C48 1.255(9) . ?
N3 C66 1.497(8) . ?
C1 N10 1.342(8) . ?
C1 C14 1.474(9) . ?
C1 C29 1.380(9) . ?
O1 H1 0.877(13) . ?
O1 C51 1.436(9) . ?
N2 C76 1.262(9) . ?
N2 C25 1.494(8) . ?
N5 C22 1.268(9) . ?
N5 C46 1.484(8) . ?
C4 C72 1.385(10) . ?
C4 C11 1.459(9) . ?
N11 C18 1.484(8) . ?
N11 C52 1.262(9) . ?
N10 C32 1.354(8) . ?
C6 C30 1.388(12) . ?
C6 C44 1.528(10) . ?
C6 C69 1.386(11) . ?
C91 H91 0.9500 . ?
C91 C50 1.468(9) . ?
C10 H10 1.0000 . ?
C10 C26 1.522(10) . ?
C10 C46 1.535(9) . ?
C12 C42 1.472(10) . ?
C12 N7 1.356(9) . ?
C12 C23 1.370(10) . ?
C14 H14 0.9500 . ?
C16 H16 0.9500 . ?
C16 C54 1.391(12) . ?
C16 C9 1.375(12) . ?
C18 H18 1.0000 . ?
C18 C28 1.519(9) . ?
C18 C60 1.528(9) . ?
C20 H20 0.9500 . ?
C20 C28 1.376(10) . ?
C20 C56 1.384(11) . ?
C22 H22 0.9500 . ?
C22 C62 1.460(10) . ?
C24 C40 1.383(10) . ?
C24 C60 1.540(9) . ?
C24 C85 1.392(10) . ?
C26 C47 1.388(11) . ?
C26 C31 1.378(13) . ?
C28 C55 1.398(11) . ?
C30 H30 0.9500 . ?
C30 C37 1.378(12) . ?
C32 C52 1.469(9) . ?
C32 C78 1.377(9) . ?
C34 C38 1.389(10) . ?
C34 C68 1.508(9) . ?
C34 C82 1.388(10) . ?
C36 H36 0.9500 . ?
C36 C64 1.375(10) . ?
C36 C23 1.380(10) . ?
C38 H38 0.9500 . ?
C38 C43 1.382(10) . ?
C40 H40 0.9500 . ?
C40 C67 1.389(10) . ?
C42 H42 0.9500 . ?
C44 H44 1.0000 . ?
C44 C68 1.550(9) . ?
C46 H46 1.0000 . ?
C46 C7 1.515(9) . ?
C48 H48 0.9500 . ?
C48 C74 1.467(10) . ?
C50 N7 1.334(8) . ?
C50 C64 1.401(10) . ?
C52 H52 0.9500 . ?
C54 H54 0.9500 . ?
C54 C79 1.362(14) . ?
C56 H56 0.9500 . ?
C56 C45 1.373(15) . ?
C58 C66 1.523(9) . ?
C58 C17 1.391(11) . ?
C58 C71 1.380(11) . ?
C60 H60 1.0000 . ?
C62 C77 1.372(10) . ?
C64 H64 0.9500 . ?
C66 H66 1.0000 . ?
C66 C25 1.526(10) . ?
C68 H68 1.0000 . ?
C70 H70 0.9500 . ?
C70 C47 1.375(12) . ?
C70 C83 1.356(16) . ?
C72 H72 0.9500 . ?
C72 C3 1.381(10) . ?
C74 C27 1.405(10) . ?
C76 H76 0.9500 . ?
C76 C63 1.480(10) . ?
C78 H78 0.9500 . ?
C78 C53 1.393(10) . ?
C80 H80 0.9500 . ?
C80 C85 1.403(11) . ?
C80 C2 1.377(12) . ?
C82 H82 0.9500 . ?
C82 C57 1.392(9) . ?
C84 H84 0.9500 . ?
C84 C3 1.367(10) . ?
C84 C63 1.399(10) . ?
C85 H85 0.9500 . ?
C43 H43 0.9500 . ?
C43 C59 1.370(11) . ?
C11 H11 0.9500 . ?
C45 H45 0.9500 . ?
C45 C19 1.383(14) . ?
C23 H23 0.9500 . ?
C47 H47 0.9500 . ?
C3 H3 0.9500 . ?
C49 H49 0.9500 . ?
C49 C65 1.355(14) . ?
C49 C73 1.375(13) . ?
C25 H25 1.0000 . ?
C25 C9 1.532(10) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C7 1.388(10) . ?
C13 C15 1.386(11) . ?
C53 H53 0.9500 . ?
C53 C29 1.378(9) . ?
C27 H27 0.9500 . ?
C27 C61 1.368(11) . ?
C55 H55 0.9500 . ?
C55 C19 1.385(11) . ?
C7 C35 1.398(10) . ?
C57 H57 0.9500 . ?
C57 C59 1.402(12) . ?
C29 H29 0.9500 . ?
C59 H59 0.9500 . ?
C15 H15 0.9500 . ?
C15 C39 1.361(13) . ?
C61 H61 0.9500 . ?
C61 C77 1.387(11) . ?
C31 H31 0.9500 . ?
C31 C21 1.382(12) . ?
C2 H2 0.9500 . ?
C2 C67 1.380(11) . ?
C65 H65 0.9500 . ?
C65 C71 1.395(12) . ?
C33 H33 0.9500 . ?
C33 C69 1.405(12) . ?
C33 C75 1.382(14) . ?
C67 H67 0.9500 . ?
C17 H17 0.9500 . ?
C17 C73 1.386(10) . ?
C69 H69 0.9500 . ?
C35 H35 0.9500 . ?
C35 C41 1.383(11) . ?
C71 H71 0.9500 . ?
C9 C5 1.381(12) . ?
C73 H73 0.9500 . ?
C37 H37 0.9500 . ?
C37 C75 1.391(13) . ?
C75 H75 0.9500 . ?
C19 H19 0.9500 . ?
C77 H77 0.9500 . ?
C39 H39 0.9500 . ?
C39 C41 1.378(14) . ?
C79 H79 0.9500 . ?
C79 C81 1.413(15) . ?
C5 H5 0.9500 . ?
C5 C81 1.371(13) . ?
C81 H81 0.9500 . ?
C41 H41 0.9500 . ?
C83 H83 0.9500 . ?
C83 C21 1.380(15) . ?
C21 H21 0.9500 . ?
O3 H3A 0.8400 . ?
O3 C86 1.424(12) . ?
O4 H4 0.8400 . ?
O4 C87 1.398(13) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
O5 H5A 0.8400 . ?
O5 C88 1.447(12) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
O6 H6 0.8400 . ?
O6 C89 1.402(13) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
O7 H7 0.8399 . ?
O7 C90 1.413(12) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 O91 1.368(12) . ?
O91 H91A 0.8399 . ?
O9 H9 0.8400 . ?
O9 C92 1.480(15) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
O8 H8D 0.8703 . ?
O8 H8E 0.8699 . ?

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
Cl4 Gd1 Cl3 148.47(6) . . ?
Cl4 Gd1 N12 82.41(12) . . ?
Cl4 Gd1 N9 80.40(13) . . ?
O2 Gd1 Cl4 139.53(13) . . ?
O2 Gd1 Cl3 71.78(13) . . ?
O2 Gd1 N12 70.23(16) . . ?
O2 Gd1 N8 79.95(17) . . ?
O2 Gd1 N9 125.56(17) . . ?
O2 Gd1 N11 95.56(18) . . ?
O2 Gd1 N10 144.16(18) . . ?
O2 Gd1 N7 69.41(18) . . ?
N12 Gd1 Cl3 121.21(13) . . ?
N8 Gd1 Cl4 90.70(13) . . ?
N8 Gd1 Cl3 92.67(12) . . ?
N8 Gd1 N12 122.04(16) . . ?
N8 Gd1 N9 60.62(16) . . ?
N8 Gd1 N11 173.49(17) . . ?
N8 Gd1 N10 120.46(16) . . ?
N8 Gd1 N7 62.17(17) . . ?
N9 Gd1 Cl3 74.12(13) . . ?
N9 Gd1 N12 162.66(17) . . ?
N11 Gd1 Cl4 95.76(13) . . ?
N11 Gd1 Cl3 81.40(13) . . ?
N11 Gd1 N12 59.93(17) . . ?
N11 Gd1 N9 119.66(17) . . ?
N11 Gd1 N10 61.04(17) . . ?
N11 Gd1 N7 120.79(17) . . ?
N10 Gd1 Cl4 73.59(14) . . ?
N10 Gd1 Cl3 77.75(14) . . ?
N10 Gd1 N12 112.38(16) . . ?
N10 Gd1 N9 60.24(16) . . ?
N7 Gd1 Cl4 71.42(14) . . ?
N7 Gd1 Cl3 136.57(13) . . ?
N7 Gd1 N12 61.13(17) . . ?
N7 Gd1 N9 114.68(17) . . ?
N7 Gd1 N10 144.95(18) . . ?
Cl1 Gd2 Cl2 146.21(6) . . ?
N4 Gd2 Cl2 71.97(14) . . ?
N4 Gd2 Cl1 75.73(14) . . ?
N4 Gd2 N1 142.6(2) . . ?
N4 Gd2 N6 114.67(18) . . ?
N4 Gd2 N3 61.30(18) . . ?
N1 Gd2 Cl2 70.67(15) . . ?
N1 Gd2 Cl1 140.73(15) . . ?
N1 Gd2 N6 60.69(16) . . ?
N1 Gd2 N3 110.69(17) . . ?
N6 Gd2 Cl2 82.90(15) . . ?
N6 Gd2 Cl1 120.27(14) . . ?
N3 Gd2 Cl2 79.20(14) . . ?
N3 Gd2 Cl1 76.81(13) . . ?
N3 Gd2 N6 161.99(19) . . ?
O1 Gd2 Cl2 138.56(12) . . ?
O1 Gd2 Cl1 75.21(12) . . ?
O1 Gd2 N4 147.02(18) . . ?
O1 Gd2 N1 69.31(18) . . ?
O1 Gd2 N6 68.57(18) . . ?
O1 Gd2 N3 125.26(17) . . ?
O1 Gd2 N2 75.52(18) . . ?
O1 Gd2 N5 98.34(17) . . ?
N2 Gd2 Cl2 94.53(15) . . ?
N2 Gd2 Cl1 94.14(14) . . ?
N2 Gd2 N4 121.94(18) . . ?
N2 Gd2 N1 61.44(17) . . ?
N2 Gd2 N6 119.26(17) . . ?
N2 Gd2 N3 60.72(18) . . ?
N2 Gd2 N5 173.21(19) . . ?
N5 Gd2 Cl2 92.02(14) . . ?
N5 Gd2 Cl1 81.33(13) . . ?
N5 Gd2 N4 61.98(18) . . ?
N5 Gd2 N1 119.48(17) . . ?
N5 Gd2 N6 59.83(16) . . ?
N5 Gd2 N3 122.52(17) . . ?
C62 N4 Gd2 120.8(5) . . ?
C74 N4 Gd2 121.6(5) . . ?
C74 N4 C62 117.3(6) . . ?
Gd1 O2 H2A 123.7 . . ?
Gd1 O2 H2B 124.5 . . ?
H2A O2 H2B 104.5 . . ?
C4 N1 Gd2 120.8(4) . . ?
C63 N1 Gd2 120.0(4) . . ?
C63 N1 C4 117.6(6) . . ?
C91 N12 Gd1 119.5(4) . . ?
C91 N12 C60 118.0(5) . . ?
C60 N12 Gd1 122.5(4) . . ?
C42 N8 Gd1 121.9(4) . . ?
C42 N8 C68 120.9(5) . . ?
C68 N8 Gd1 117.0(4) . . ?
C14 N9 Gd1 120.8(4) . . ?
C14 N9 C44 116.5(5) . . ?
C44 N9 Gd1 122.2(4) . . ?
C10 N6 Gd2 123.1(4) . . ?
C11 N6 Gd2 118.4(4) . . ?
C11 N6 C10 116.6(5) . . ?
C48 N3 Gd2 120.4(5) . . ?
C48 N3 C66 117.8(6) . . ?
C66 N3 Gd2 121.8(4) . . ?
N10 C1 C14 114.1(5) . . ?
N10 C1 C29 123.1(6) . . ?
C29 C1 C14 122.5(6) . . ?
Gd2 O1 H1 118(2) . . ?
C51 O1 Gd2 129.4(4) . . ?
C51 O1 H1 107(2) . . ?
C76 N2 Gd2 122.4(5) . . ?
C76 N2 C25 121.3(6) . . ?
C25 N2 Gd2 114.6(4) . . ?
C22 N5 Gd2 121.7(4) . . ?
C22 N5 C46 121.5(6) . . ?
C46 N5 Gd2 116.7(4) . . ?
N1 C4 C72 122.1(6) . . ?
N1 C4 C11 114.7(6) . . ?
C72 C4 C11 123.2(6) . . ?
C18 N11 Gd1 116.1(4) . . ?
C52 N11 Gd1 123.1(4) . . ?
C52 N11 C18 120.4(5) . . ?
C1 N10 Gd1 121.3(4) . . ?
C1 N10 C32 117.4(5) . . ?
C32 N10 Gd1 120.0(4) . . ?
C30 C6 C44 121.2(6) . . ?
C69 C6 C30 119.4(7) . . ?
C69 C6 C44 119.4(7) . . ?
N12 C91 H91 119.7 . . ?
N12 C91 C50 120.6(6) . . ?
C50 C91 H91 119.7 . . ?
N6 C10 H10 108.9 . . ?
N6 C10 C26 111.6(5) . . ?
N6 C10 C46 107.6(5) . . ?
C26 C10 H10 108.9 . . ?
C26 C10 C46 110.9(6) . . ?
C46 C10 H10 108.9 . . ?
N7 C12 C42 114.4(6) . . ?
N7 C12 C23 123.1(6) . . ?
C23 C12 C42 122.5(6) . . ?
N9 C14 C1 120.4(6) . . ?
N9 C14 H14 119.8 . . ?
C1 C14 H14 119.8 . . ?
C54 C16 H16 119.7 . . ?
C9 C16 H16 119.7 . . ?
C9 C16 C54 120.6(9) . . ?
N11 C18 H18 106.8 . . ?
N11 C18 C28 113.7(5) . . ?
N11 C18 C60 106.5(5) . . ?
C28 C18 H18 106.8 . . ?
C28 C18 C60 115.7(5) . . ?
C60 C18 H18 106.8 . . ?
C28 C20 H20 119.8 . . ?
C28 C20 C56 120.4(8) . . ?
C56 C20 H20 119.8 . . ?
N5 C22 H22 119.8 . . ?
N5 C22 C62 120.3(6) . . ?
C62 C22 H22 119.8 . . ?
C40 C24 C60 120.3(6) . . ?
C40 C24 C85 120.1(6) . . ?
C85 C24 C60 119.6(6) . . ?
C47 C26 C10 119.9(8) . . ?
C31 C26 C10 120.8(7) . . ?
C31 C26 C47 119.3(8) . . ?
C20 C28 C18 122.7(7) . . ?
C20 C28 C55 119.3(7) . . ?
C55 C28 C18 117.5(6) . . ?
C6 C30 H30 119.5 . . ?
C37 C30 C6 121.0(8) . . ?
C37 C30 H30 119.5 . . ?
N10 C32 C52 114.4(5) . . ?
N10 C32 C78 122.9(6) . . ?
C78 C32 C52 122.7(6) . . ?
C38 C34 C68 123.3(6) . . ?
C82 C34 C38 118.1(6) . . ?
C82 C34 C68 118.6(6) . . ?
C64 C36 H36 120.4 . . ?
C64 C36 C23 119.2(7) . . ?
C23 C36 H36 120.4 . . ?
C34 C38 H38 119.6 . . ?
C43 C38 C34 120.7(7) . . ?
C43 C38 H38 119.6 . . ?
C24 C40 H40 120.0 . . ?
C24 C40 C67 120.1(7) . . ?
C67 C40 H40 120.0 . . ?
N8 C42 C12 120.0(6) . . ?
N8 C42 H42 120.0 . . ?
C12 C42 H42 120.0 . . ?
N9 C44 C6 111.5(5) . . ?
N9 C44 H44 108.6 . . ?
N9 C44 C68 107.8(5) . . ?
C6 C44 H44 108.6 . . ?
C6 C44 C68 111.6(5) . . ?
C68 C44 H44 108.6 . . ?
N5 C46 C10 107.3(5) . . ?
N5 C46 H46 107.1 . . ?
N5 C46 C7 114.9(6) . . ?
C10 C46 H46 107.1 . . ?
C7 C46 C10 113.1(6) . . ?
C7 C46 H46 107.1 . . ?
N3 C48 H48 119.9 . . ?
N3 C48 C74 120.2(6) . . ?
C74 C48 H48 119.9 . . ?
N7 C50 C91 115.4(6) . . ?
N7 C50 C64 122.6(6) . . ?
C64 C50 C91 122.0(6) . . ?
C12 N7 Gd1 120.1(4) . . ?
C50 N7 Gd1 121.8(4) . . ?
C50 N7 C12 117.4(6) . . ?
N11 C52 C32 119.5(6) . . ?
N11 C52 H52 120.2 . . ?
C32 C52 H52 120.2 . . ?
C16 C54 H54 119.9 . . ?
C79 C54 C16 120.1(9) . . ?
C79 C54 H54 119.9 . . ?
C20 C56 H56 119.9 . . ?
C45 C56 C20 120.2(8) . . ?
C45 C56 H56 119.9 . . ?
C17 C58 C66 119.8(6) . . ?
C71 C58 C66 120.3(7) . . ?
C71 C58 C17 119.9(7) . . ?
N12 C60 C18 107.1(5) . . ?
N12 C60 C24 112.6(5) . . ?
N12 C60 H60 108.7 . . ?
C18 C60 C24 110.9(5) . . ?
C18 C60 H60 108.7 . . ?
C24 C60 H60 108.7 . . ?
N4 C62 C22 114.5(6) . . ?
N4 C62 C77 122.9(7) . . ?
C77 C62 C22 122.6(6) . . ?
C36 C64 C50 118.6(6) . . ?
C36 C64 H64 120.7 . . ?
C50 C64 H64 120.7 . . ?
N3 C66 C58 113.6(6) . . ?
N3 C66 H66 108.2 . . ?
N3 C66 C25 106.7(5) . . ?
C58 C66 H66 108.2 . . ?
C58 C66 C25 111.7(6) . . ?
C25 C66 H66 108.2 . . ?
N8 C68 C34 114.9(5) . . ?
N8 C68 C44 106.3(5) . . ?
N8 C68 H68 107.4 . . ?
C34 C68 C44 113.1(5) . . ?
C34 C68 H68 107.4 . . ?
C44 C68 H68 107.4 . . ?
C47 C70 H70 120.5 . . ?
C83 C70 H70 120.5 . . ?
C83 C70 C47 118.9(9) . . ?
C4 C72 H72 120.3 . . ?
C3 C72 C4 119.3(7) . . ?
C3 C72 H72 120.3 . . ?
N4 C74 C48 115.4(6) . . ?
N4 C74 C27 122.7(7) . . ?
C27 C74 C48 121.8(7) . . ?
N2 C76 H76 120.8 . . ?
N2 C76 C63 118.5(6) . . ?
C63 C76 H76 120.8 . . ?
C32 C78 H78 120.6 . . ?
C32 C78 C53 118.8(6) . . ?
C53 C78 H78 120.6 . . ?
C85 C80 H80 119.6 . . ?
C2 C80 H80 119.6 . . ?
C2 C80 C85 120.7(7) . . ?
C34 C82 H82 119.2 . . ?
C34 C82 C57 121.6(7) . . ?
C57 C82 H82 119.2 . . ?
C3 C84 H84 120.9 . . ?
C3 C84 C63 118.2(7) . . ?
C63 C84 H84 120.9 . . ?
C24 C85 C80 119.0(7) . . ?
C24 C85 H85 120.5 . . ?
C80 C85 H85 120.5 . . ?
C38 C43 H43 119.4 . . ?
C59 C43 C38 121.1(7) . . ?
C59 C43 H43 119.4 . . ?
N6 C11 C4 120.3(6) . . ?
N6 C11 H11 119.8 . . ?
C4 C11 H11 119.8 . . ?
C56 C45 H45 119.8 . . ?
C56 C45 C19 120.4(8) . . ?
C19 C45 H45 119.8 . . ?
C12 C23 C36 119.0(6) . . ?
C12 C23 H23 120.5 . . ?
C36 C23 H23 120.5 . . ?
C26 C47 H47 119.8 . . ?
C70 C47 C26 120.4(9) . . ?
C70 C47 H47 119.8 . . ?
C72 C3 H3 120.3 . . ?
C84 C3 C72 119.5(7) . . ?
C84 C3 H3 120.3 . . ?
C65 C49 H49 119.8 . . ?
C65 C49 C73 120.4(8) . . ?
C73 C49 H49 119.8 . . ?
N2 C25 C66 105.3(5) . . ?
N2 C25 H25 106.9 . . ?
N2 C25 C9 113.9(6) . . ?
C66 C25 H25 106.9 . . ?
C66 C25 C9 116.5(6) . . ?
C9 C25 H25 106.9 . . ?
O1 C51 H51A 109.5 . . ?
O1 C51 H51B 109.5 . . ?
O1 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C7 C13 H13 119.5 . . ?
C15 C13 H13 119.5 . . ?
C15 C13 C7 121.1(8) . . ?
C78 C53 H53 120.7 . . ?
C29 C53 C78 118.7(6) . . ?
C29 C53 H53 120.6 . . ?
C74 C27 H27 120.5 . . ?
C61 C27 C74 118.9(7) . . ?
C61 C27 H27 120.5 . . ?
C28 C55 H55 119.9 . . ?
C19 C55 C28 120.2(8) . . ?
C19 C55 H55 119.9 . . ?
C13 C7 C46 124.4(7) . . ?
C13 C7 C35 117.3(7) . . ?
C35 C7 C46 118.2(7) . . ?
C82 C57 H57 120.5 . . ?
C82 C57 C59 119.0(7) . . ?
C59 C57 H57 120.5 . . ?
C1 C29 H29 120.4 . . ?
C53 C29 C1 119.1(6) . . ?
C53 C29 H29 120.4 . . ?
C43 C59 C57 119.4(7) . . ?
C43 C59 H59 120.3 . . ?
C57 C59 H59 120.3 . . ?
C13 C15 H15 119.7 . . ?
C39 C15 C13 120.6(9) . . ?
C39 C15 H15 119.7 . . ?
C27 C61 H61 120.6 . . ?
C27 C61 C77 118.8(7) . . ?
C77 C61 H61 120.6 . . ?
C26 C31 H31 119.5 . . ?
C26 C31 C21 121.0(9) . . ?
C21 C31 H31 119.5 . . ?
N1 C63 C76 114.6(6) . . ?
N1 C63 C84 123.1(7) . . ?
C84 C63 C76 122.2(6) . . ?
C80 C2 H2 120.2 . . ?
C80 C2 C67 119.7(7) . . ?
C67 C2 H2 120.2 . . ?
C49 C65 H65 119.9 . . ?
C49 C65 C71 120.3(9) . . ?
C71 C65 H65 119.9 . . ?
C69 C33 H33 119.4 . . ?
C75 C33 H33 119.4 . . ?
C75 C33 C69 121.2(9) . . ?
C40 C67 H67 119.8 . . ?
C2 C67 C40 120.4(7) . . ?
C2 C67 H67 119.8 . . ?
C58 C17 H17 120.4 . . ?
C73 C17 C58 119.1(7) . . ?
C73 C17 H17 120.4 . . ?
C6 C69 C33 119.2(9) . . ?
C6 C69 H69 120.4 . . ?
C33 C69 H69 120.4 . . ?
C7 C35 H35 119.4 . . ?
C41 C35 C7 121.2(8) . . ?
C41 C35 H35 119.4 . . ?
C58 C71 C65 119.6(9) . . ?
C58 C71 H71 120.2 . . ?
C65 C71 H71 120.2 . . ?
C16 C9 C25 122.7(8) . . ?
C16 C9 C5 119.4(8) . . ?
C5 C9 C25 117.8(8) . . ?
C49 C73 C17 120.6(8) . . ?
C49 C73 H73 119.7 . . ?
C17 C73 H73 119.7 . . ?
C30 C37 H37 119.8 . . ?
C30 C37 C75 120.5(9) . . ?
C75 C37 H37 119.8 . . ?
C33 C75 C37 118.7(8) . . ?
C33 C75 H75 120.6 . . ?
C37 C75 H75 120.6 . . ?
C45 C19 C55 119.5(9) . . ?
C45 C19 H19 120.3 . . ?
C55 C19 H19 120.3 . . ?
C62 C77 C61 119.3(7) . . ?
C62 C77 H77 120.4 . . ?
C61 C77 H77 120.4 . . ?
C15 C39 H39 120.1 . . ?
C15 C39 C41 119.8(8) . . ?
C41 C39 H39 120.1 . . ?
C54 C79 H79 120.3 . . ?
C54 C79 C81 119.5(9) . . ?
C81 C79 H79 120.3 . . ?
C9 C5 H5 119.6 . . ?
C81 C5 C9 120.7(9) . . ?
C81 C5 H5 119.6 . . ?
C79 C81 H81 120.2 . . ?
C5 C81 C79 119.6(10) . . ?
C5 C81 H81 120.2 . . ?
C35 C41 H41 120.0 . . ?
C39 C41 C35 120.0(9) . . ?
C39 C41 H41 120.0 . . ?
C70 C83 H83 118.6 . . ?
C70 C83 C21 122.8(9) . . ?
C21 C83 H83 118.6 . . ?
C31 C21 H21 121.2 . . ?
C83 C21 C31 117.7(10) . . ?
C83 C21 H21 121.2 . . ?
C86 O3 H3A 109.5 . . ?
C87 O4 H4 109.5 . . ?
O3 C86 H86A 109.5 . . ?
O3 C86 H86B 109.5 . . ?
O3 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O4 C87 H87A 109.5 . . ?
O4 C87 H87B 109.5 . . ?
O4 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C88 O5 H5A 109.5 . . ?
O5 C88 H88A 109.5 . . ?
O5 C88 H88B 109.5 . . ?
O5 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C89 O6 H6 109.5 . . ?
O6 C89 H89A 109.5 . . ?
O6 C89 H89B 109.5 . . ?
O6 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C90 O7 H7 109.5 . . ?
O7 C90 H90A 109.5 . . ?
O7 C90 H90B 109.5 . . ?
O7 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O91 C8 H8A 109.5 . . ?
O91 C8 H8B 109.5 . . ?
O91 C8 H8C 109.5 . . ?
C8 O91 H91A 109.2 . . ?
C92 O9 H9 109.5 . . ?
O9 C92 H92A 109.5 . . ?
O9 C92 H92B 109.5 . . ?
O9 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
H8D O8 H8E 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 N12 C91 C50 -6.4(9) . . . . ?
Gd1 N12 C60 C18 14.9(7) . . . . ?
Gd1 N12 C60 C24 137.1(4) . . . . ?
Gd1 N8 C42 C12 5.5(9) . . . . ?
Gd1 N8 C68 C34 -174.4(4) . . . . ?
Gd1 N8 C68 C44 59.7(6) . . . . ?
Gd1 N9 C14 C1 -7.3(11) . . . . ?
Gd1 N9 C44 C6 137.7(5) . . . . ?
Gd1 N9 C44 C68 14.9(7) . . . . ?
Gd1 N11 C18 C28 -169.4(4) . . . . ?
Gd1 N11 C18 C60 62.0(6) . . . . ?
Gd1 N11 C52 C32 8.4(9) . . . . ?
Gd1 N10 C32 C52 -13.5(7) . . . . ?
Gd1 N10 C32 C78 166.6(5) . . . . ?
Gd2 N4 C62 C22 -8.8(8) . . . . ?
Gd2 N4 C62 C77 172.1(6) . . . . ?
Gd2 N4 C74 C48 10.8(8) . . . . ?
Gd2 N4 C74 C27 -171.9(6) . . . . ?
Gd2 N1 C4 C72 -161.8(6) . . . . ?
Gd2 N1 C4 C11 18.1(8) . . . . ?
Gd2 N1 C63 C76 -16.5(10) . . . . ?
Gd2 N1 C63 C84 161.2(6) . . . . ?
Gd2 N6 C10 C26 131.7(5) . . . . ?
Gd2 N6 C10 C46 9.8(8) . . . . ?
Gd2 N6 C11 C4 -17.9(9) . . . . ?
Gd2 N3 C48 C74 -3.7(9) . . . . ?
Gd2 N3 C66 C58 142.2(5) . . . . ?
Gd2 N3 C66 C25 18.7(7) . . . . ?
Gd2 N2 C76 C63 10.3(10) . . . . ?
Gd2 N2 C25 C66 63.9(6) . . . . ?
Gd2 N2 C25 C9 -167.3(5) . . . . ?
Gd2 N5 C22 C62 2.4(9) . . . . ?
Gd2 N5 C46 C10 59.8(6) . . . . ?
Gd2 N5 C46 C7 -173.6(5) . . . . ?
N4 C62 C77 C61 0.2(13) . . . . ?
N4 C74 C27 C61 -0.4(12) . . . . ?
N1 C4 C72 C3 -1.8(11) . . . . ?
N1 C4 C11 N6 0.5(10) . . . . ?
N12 C91 C50 N7 -4.1(10) . . . . ?
N12 C91 C50 C64 176.7(7) . . . . ?
N9 C44 C68 N8 -44.1(7) . . . . ?
N9 C44 C68 C34 -171.1(5) . . . . ?
N6 C10 C26 C47 117.3(7) . . . . ?
N6 C10 C26 C31 -62.6(9) . . . . ?
N6 C10 C46 N5 -41.1(7) . . . . ?
N6 C10 C46 C7 -168.8(6) . . . . ?
N3 C48 C74 N4 -4.6(10) . . . . ?
N3 C48 C74 C27 178.1(7) . . . . ?
N3 C66 C25 N2 -49.4(7) . . . . ?
N3 C66 C25 C9 -176.7(6) . . . . ?
C1 N10 C32 C52 179.5(7) . . . . ?
C1 N10 C32 C78 -0.4(10) . . . . ?
N2 C76 C63 N1 4.4(12) . . . . ?
N2 C76 C63 C84 -173.4(8) . . . . ?
N2 C25 C9 C16 -80.4(9) . . . . ?
N2 C25 C9 C5 96.8(9) . . . . ?
N5 C22 C62 N4 4.2(10) . . . . ?
N5 C22 C62 C77 -176.7(7) . . . . ?
N5 C46 C7 C13 -88.4(8) . . . . ?
N5 C46 C7 C35 90.0(8) . . . . ?
C4 N1 C63 C76 177.4(7) . . . . ?
C4 N1 C63 C84 -4.8(12) . . . . ?
C4 C72 C3 C84 0.0(11) . . . . ?
N11 C18 C28 C20 -82.4(8) . . . . ?
N11 C18 C28 C55 89.3(8) . . . . ?
N11 C18 C60 N12 -45.6(6) . . . . ?
N11 C18 C60 C24 -168.7(5) . . . . ?
N10 C1 C14 N9 -7.5(12) . . . . ?
N10 C1 C29 C53 1.5(13) . . . . ?
N10 C32 C52 N11 3.7(9) . . . . ?
N10 C32 C78 C53 -0.4(11) . . . . ?
C6 C30 C37 C75 -1.1(13) . . . . ?
C6 C44 C68 N8 -166.9(5) . . . . ?
C6 C44 C68 C34 66.2(7) . . . . ?
C91 N12 C60 C18 -168.7(6) . . . . ?
C91 N12 C60 C24 -46.6(8) . . . . ?
C91 C50 N7 Gd1 13.1(8) . . . . ?
C91 C50 N7 C12 -176.2(6) . . . . ?
C91 C50 C64 C36 177.7(7) . . . . ?
C10 N6 C11 C4 177.2(6) . . . . ?
C10 C26 C47 C70 -178.4(7) . . . . ?
C10 C26 C31 C21 179.2(8) . . . . ?
C10 C46 C7 C13 35.2(10) . . . . ?
C10 C46 C7 C35 -146.3(7) . . . . ?
C14 N9 C44 C6 -50.4(8) . . . . ?
C14 N9 C44 C68 -173.2(6) . . . . ?
C14 C1 N10 Gd1 18.9(10) . . . . ?
C14 C1 N10 C32 -174.3(7) . . . . ?
C14 C1 C29 C53 175.2(8) . . . . ?
C16 C54 C79 C81 2.5(15) . . . . ?
C16 C9 C5 C81 1.3(13) . . . . ?
C18 N11 C52 C32 -178.8(6) . . . . ?
C18 C28 C55 C19 -170.5(7) . . . . ?
C20 C28 C55 C19 1.5(11) . . . . ?
C20 C56 C45 C19 -1.1(14) . . . . ?
C22 N5 C46 C10 -123.0(7) . . . . ?
C22 N5 C46 C7 3.7(10) . . . . ?
C22 C62 C77 C61 -178.9(8) . . . . ?
C24 C40 C67 C2 0.6(12) . . . . ?
C26 C10 C46 N5 -163.4(5) . . . . ?
C26 C10 C46 C7 68.9(8) . . . . ?
C26 C31 C21 C83 0.4(15) . . . . ?
C28 C18 C60 N12 -172.9(5) . . . . ?
C28 C18 C60 C24 63.9(7) . . . . ?
C28 C20 C56 C45 0.1(12) . . . . ?
C28 C55 C19 C45 -2.5(13) . . . . ?
C30 C6 C44 N9 -70.0(8) . . . . ?
C30 C6 C44 C68 50.7(8) . . . . ?
C30 C6 C69 C33 -0.5(11) . . . . ?
C30 C37 C75 C33 0.2(14) . . . . ?
C32 C78 C53 C29 1.8(12) . . . . ?
C34 C38 C43 C59 1.5(12) . . . . ?
C34 C82 C57 C59 1.4(12) . . . . ?
C38 C34 C68 N8 -87.8(8) . . . . ?
C38 C34 C68 C44 34.5(9) . . . . ?
C38 C34 C82 C57 -1.6(11) . . . . ?
C38 C43 C59 C57 -1.7(12) . . . . ?
C40 C24 C60 N12 -55.3(9) . . . . ?
C40 C24 C60 C18 64.7(8) . . . . ?
C40 C24 C85 C80 -1.5(11) . . . . ?
C42 N8 C68 C34 9.5(9) . . . . ?
C42 N8 C68 C44 -116.4(6) . . . . ?
C42 C12 N7 Gd1 -12.6(8) . . . . ?
C42 C12 N7 C50 176.6(6) . . . . ?
C42 C12 C23 C36 -178.5(7) . . . . ?
C44 N9 C14 C1 -179.3(7) . . . . ?
C44 C6 C30 C37 177.9(7) . . . . ?
C44 C6 C69 C33 -177.2(7) . . . . ?
C46 N5 C22 C62 -174.7(6) . . . . ?
C46 C10 C26 C47 -122.7(7) . . . . ?
C46 C10 C26 C31 57.3(9) . . . . ?
C46 C7 C35 C41 -179.9(8) . . . . ?
C48 N3 C66 C58 -38.0(9) . . . . ?
C48 N3 C66 C25 -161.5(6) . . . . ?
C48 C74 C27 C61 176.7(8) . . . . ?
N7 C12 C42 N8 4.8(9) . . . . ?
N7 C12 C23 C36 0.4(11) . . . . ?
N7 C50 C64 C36 -1.4(10) . . . . ?
C52 N11 C18 C28 17.2(9) . . . . ?
C52 N11 C18 C60 -111.4(7) . . . . ?
C52 C32 C78 C53 179.6(7) . . . . ?
C54 C16 C9 C25 175.5(7) . . . . ?
C54 C16 C9 C5 -1.7(12) . . . . ?
C54 C79 C81 C5 -2.9(16) . . . . ?
C56 C20 C28 C18 171.2(7) . . . . ?
C56 C20 C28 C55 -0.3(11) . . . . ?
C56 C45 C19 C55 2.3(14) . . . . ?
C58 C66 C25 N2 -174.1(5) . . . . ?
C58 C66 C25 C9 58.6(8) . . . . ?
C58 C17 C73 C49 0.3(13) . . . . ?
C60 N12 C91 C50 177.2(6) . . . . ?
C60 C18 C28 C20 41.3(9) . . . . ?
C60 C18 C28 C55 -147.0(6) . . . . ?
C60 C24 C40 C67 -177.1(6) . . . . ?
C60 C24 C85 C80 176.2(7) . . . . ?
C62 N4 C74 C48 -175.2(6) . . . . ?
C62 N4 C74 C27 2.1(11) . . . . ?
C64 C36 C23 C12 1.2(11) . . . . ?
C64 C50 N7 Gd1 -167.8(5) . . . . ?
C64 C50 N7 C12 2.9(10) . . . . ?
C66 N3 C48 C74 176.5(6) . . . . ?
C66 C58 C17 C73 -178.7(7) . . . . ?
C66 C58 C71 C65 177.1(8) . . . . ?
C66 C25 C9 C16 42.5(10) . . . . ?
C66 C25 C9 C5 -140.3(8) . . . . ?
C68 N8 C42 C12 -178.6(6) . . . . ?
C68 C34 C38 C43 178.4(7) . . . . ?
C68 C34 C82 C57 180.0(7) . . . . ?
C70 C83 C21 C31 -0.9(17) . . . . ?
C72 C4 C11 N6 -179.6(7) . . . . ?
C74 N4 C62 C22 177.1(6) . . . . ?
C74 N4 C62 C77 -2.0(11) . . . . ?
C74 C27 C61 C77 -1.5(13) . . . . ?
C76 N2 C25 C66 -101.8(8) . . . . ?
C76 N2 C25 C9 27.0(10) . . . . ?
C78 C32 C52 N11 -176.4(7) . . . . ?
C78 C53 C29 C1 -2.4(12) . . . . ?
C80 C2 C67 C40 -0.7(12) . . . . ?
C82 C34 C38 C43 0.1(11) . . . . ?
C82 C34 C68 N8 90.6(8) . . . . ?
C82 C34 C68 C44 -147.1(6) . . . . ?
C82 C57 C59 C43 0.2(12) . . . . ?
C85 C24 C40 C67 0.5(11) . . . . ?
C85 C24 C60 N12 127.1(7) . . . . ?
C85 C24 C60 C18 -113.0(7) . . . . ?
C85 C80 C2 C67 -0.3(13) . . . . ?
C11 N6 C10 C26 -64.1(9) . . . . ?
C11 N6 C10 C46 174.0(7) . . . . ?
C11 C4 C72 C3 178.3(7) . . . . ?
C23 C12 C42 N8 -176.2(7) . . . . ?
C23 C12 N7 Gd1 168.5(5) . . . . ?
C23 C12 N7 C50 -2.4(10) . . . . ?
C23 C36 C64 C50 -0.7(11) . . . . ?
C47 C26 C31 C21 -0.7(13) . . . . ?
C47 C70 C83 C21 1.7(16) . . . . ?
C3 C84 C63 N1 3.1(13) . . . . ?
C3 C84 C63 C76 -179.3(8) . . . . ?
C49 C65 C71 C58 2.9(14) . . . . ?
C25 N2 C76 C63 174.8(7) . . . . ?
C25 C9 C5 C81 -176.0(8) . . . . ?
C13 C7 C35 C41 -1.3(12) . . . . ?
C13 C15 C39 C41 -0.3(14) . . . . ?
C27 C61 C77 C62 1.6(13) . . . . ?
C7 C13 C15 C39 0.4(13) . . . . ?
C7 C35 C41 C39 1.4(15) . . . . ?
C29 C1 N10 Gd1 -167.0(6) . . . . ?
C29 C1 N10 C32 -0.1(12) . . . . ?
C29 C1 C14 N9 178.4(8) . . . . ?
C15 C13 C7 C46 178.9(7) . . . . ?
C15 C13 C7 C35 0.4(11) . . . . ?
C15 C39 C41 C35 -0.6(15) . . . . ?
C31 C26 C47 C70 1.5(12) . . . . ?
C63 N1 C4 C72 4.2(11) . . . . ?
C63 N1 C4 C11 -175.9(7) . . . . ?
C63 C84 C3 C72 -0.5(12) . . . . ?
C2 C80 C85 C24 1.4(12) . . . . ?
C65 C49 C73 C17 0.8(14) . . . . ?
C17 C58 C66 N3 -56.9(9) . . . . ?
C17 C58 C66 C25 63.9(9) . . . . ?
C17 C58 C71 C65 -1.9(12) . . . . ?
C69 C6 C30 C37 1.2(11) . . . . ?
C69 C6 C44 N9 106.7(7) . . . . ?
C69 C6 C44 C68 -132.7(6) . . . . ?
C69 C33 C75 C37 0.5(14) . . . . ?
C71 C58 C66 N3 124.2(7) . . . . ?
C71 C58 C66 C25 -115.0(8) . . . . ?
C71 C58 C17 C73 0.3(12) . . . . ?
C9 C16 C54 C79 -0.3(13) . . . . ?
C9 C5 C81 C79 1.0(15) . . . . ?
C73 C49 C65 C71 -2.4(14) . . . . ?
C75 C33 C69 C6 -0.4(13) . . . . ?
C83 C70 C47 C26 -2.0(13) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 58 electrons were 
found in a volume of 360Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
1[CH3OH], 1[H2O] per Formula Unit 
which account for 56 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.060 -0.094 0.282 16.9 0.0 ?
2 -0.060 0.406 0.718 16.9 0.0 ?
3 0.237 0.225 0.693 151.5 27.6 '1 CH3OH,1 H2O'
4 0.422 0.446 0.220 10.5 1.2 ?
5 0.578 0.946 0.780 10.5 1.2 ?
6 0.763 0.725 0.307 151.5 27.8 '1 CH3OH,1 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT420_GdR                 
;
PROBLEM: D-H Bond Without Acceptor  O7       --H7      .     Please Check 
RESPONSE: The solvent molecules are highly disordered, which supposed to form 
hydrogen bond with methanol or water molecules have been removed by 
Olex2 solvent mask procedure.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_zh-a1409
_database_code_depnum_ccdc_archive 'CCDC 2326392'
loop_
_audit_author_name
_audit_author_address
'Hao Zhang'
;Southwest University
China
;
_audit_update_record             
;
2024-01-18 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;
_audit_creation_date             2023-11-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C19 H19 N O2'
_chemical_formula_sum            'C19 H19 N O2'
_chemical_formula_weight         293.35
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C1 H1 O1 N1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   5.9905(4)
_cell_length_b                   8.0684(5)
_cell_length_c                   16.5496(9)
_cell_angle_alpha                96.029(5)
_cell_angle_beta                 98.627(5)
_cell_angle_gamma                92.934(5)
_cell_volume                     784.65(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8281
_cell_measurement_temperature    179.98(10)
_cell_measurement_theta_max      71.4640
_cell_measurement_theta_min      5.3770
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.780
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             312
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.27
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14056
_diffrn_reflns_point_group_measured_fraction_full 0.793
_diffrn_reflns_point_group_measured_fraction_max 0.767
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.547
_diffrn_reflns_theta_min         5.443
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00  -6.00   1.00    1.00    --  -35.22 -19.00 120.00  101
  2  ω   -102.00 -18.00   1.00    1.00    --  -35.22 -57.00  60.00   84
  3  ω    -36.00  65.00   1.00    1.00    --   35.22 -19.00 -90.00  101
  4  ω    -34.00  54.00   1.00    1.00    --   35.22 -38.00  60.00   88
  5  ω    -34.00 105.00   1.00    1.00    --   35.22   0.00 -30.00  139
  6  ω    -21.00  62.00   1.00    1.00    --   35.22 -77.00 120.00   83
  7  ω     16.00 104.00   1.00    1.00    --   35.22  38.00  90.00   88
  8  ω      6.00  74.00   1.00    1.00    --   35.22 -99.00 -60.00   68
  9  ω     61.00 107.00   1.00    1.00    --   35.22 178.00-120.00   46
 10  ω    -32.00  52.00   1.00    1.00    --   35.22 -57.00-120.00   84
 11  ω    -21.00  62.00   1.00    1.00    --   35.22 -77.00-150.00   83
 12  ω      6.00  74.00   1.00    1.00    --   35.22 -99.00-120.00   68
 13  ω    -21.00  62.00   1.00    1.00    --   35.22 -77.00 -60.00   83
 14  ω     58.00 108.00   1.00    1.00    --   35.22-178.00  60.00   50
 15  ω     35.00  96.00   1.00    1.00    --   35.22-139.00 106.00   61
 16  ω      6.00 107.00   1.00    1.00    --   35.22  19.00 120.00  101
 17  ω     61.00 107.00   1.00    1.00    --   35.22 178.00 120.00   46
 18  ω     90.00 175.00   1.00    1.00    --  107.97  61.00 -30.00   85
 19  ω     90.00 175.00   1.00    1.00    --  107.97  61.00  60.00   85
 20  ω     38.00 129.00   1.00    1.00    --  107.97 -30.00 120.00   91
 21  ω     38.00 109.00   1.00    1.00    --  107.97-112.00  30.00   71
 22  ω    103.00 176.00   1.00    1.00    --  107.97  77.00  90.00   73
 23  ω     38.00 109.00   1.00    1.00    --  107.97-112.00 -60.00   71
 24  ω     39.00 106.00   1.00    1.00    --  107.97 -95.00-150.00   67
 25  ω    103.00 176.00   1.00    1.00    --  107.97  77.00 -90.00   73
 26  ω     38.00 129.00   1.00    1.00    --  107.97 -30.00   0.00   91
 27  ω     40.00 135.00   1.00    1.00    --  107.97 -77.00 120.00   95
 28  ω     41.00 126.00   1.00    1.00    --  107.97 -61.00   0.00   85
 29  ω     41.00 126.00   1.00    1.00    --  107.97 -61.00 -90.00   85
 30  ω     38.00 109.00   1.00    1.00    --  107.97-112.00 150.00   71
 31  ω     39.00 106.00   1.00    1.00    --  107.97 -95.00-120.00   67
 32  ω     39.00 106.00   1.00    1.00    --  107.97 -95.00  30.00   67
 33  ω    103.00 176.00   1.00    1.00    --  107.97  77.00 -60.00   73
 34  ω     39.00 118.00   1.00    1.00    --  107.97-132.00 -78.00   79
 35  ω     87.00 178.00   1.00    1.00    --  107.97  30.00  30.00   91
 36  ω   -102.00 -18.00   1.00    1.00    --  -35.22 -57.00 150.00   84
 37  ω    -54.00  34.00   1.00    1.00    --  -35.22  38.00-150.00   88
 38  ω    -65.00  36.00   1.00    1.00    --  -35.22  19.00  90.00  101
 39  ω   -102.00 -18.00   1.00    1.00    --  -35.22 -57.00   0.00   84
 40  ω   -102.00 -18.00   1.00    1.00    --  -35.22 -57.00 -30.00   84
 41  ω   -102.00 -18.00   1.00    1.00    --  -35.22 -57.00 -90.00   84
 42  ω     18.00 102.00   1.00    1.00    --   35.22  57.00-180.00   84
 43  ω    -34.00  54.00   1.00    1.00    --   35.22 -38.00 -30.00   88
 44  ω     18.00 102.00   1.00    1.00    --   35.22  57.00  30.00   84
 45  ω      6.00  74.00   1.00    1.00    --   35.22 -99.00 120.00   68
 46  ω     16.00 104.00   1.00    1.00    --   35.22  38.00 -90.00   88
 47  ω     18.00 102.00   1.00    1.00    --   35.22  57.00 -60.00   84
 48  ω     58.00 108.00   1.00    1.00    --   35.22-178.00   0.00   50
 49  ω    -21.00  62.00   1.00    1.00    --   35.22 -77.00 -90.00   83
 50  ω     18.00 102.00   1.00    1.00    --   35.22  57.00 120.00   84
 51  ω     18.00 102.00   1.00    1.00    --   35.22  57.00 -90.00   84
 52  ω     90.00 167.00   1.00    1.00    --  107.97  61.00 120.00   77
 53  ω     87.00 178.00   1.00    1.00    --  107.97  30.00 -60.00   91
 54  ω     87.00 178.00   1.00    1.00    --  107.97  30.00 120.00   91
 55  ω     70.00 178.00   1.00    1.00    --  107.97  15.00 -90.00  108
 56  ω     87.00 178.00   1.00    1.00    --  107.97  30.00-180.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1945627000
_diffrn_orient_matrix_UB_12      -0.0742665000
_diffrn_orient_matrix_UB_13      -0.0678642000
_diffrn_orient_matrix_UB_21      -0.1373295000
_diffrn_orient_matrix_UB_22      -0.0510419000
_diffrn_orient_matrix_UB_23      0.0661077000
_diffrn_orient_matrix_UB_31      -0.1061058000
_diffrn_orient_matrix_UB_32      0.1700446000
_diffrn_orient_matrix_UB_33      0.0024468000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.571
_reflns_Friedel_fraction_full    0.587
_reflns_Friedel_fraction_max     0.558
_reflns_number_gt                4507
_reflns_number_total             4770
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 
;
 Flack x determined using 1453 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         4770
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0835
_refine_ls_restrained_S_all      1.079
_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)+(0.1612P)²+0.6616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2273
_refine_ls_wR_factor_ref         0.2314
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(O1) \\sim Ueq: with sigma of 0.0025 and sigma for terminal atoms of 0.005
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C5(H5A,H5B), C21(H21A,H21B), C24(H24A,H24B)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), N2(H2), C27(H27), C28(H28), C29(H29),
 C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.7642(8) 0.8475(7) 0.6868(3) 0.0377(12) Uani 1 1 d . U . . .
O2 O 0.5023(8) 0.8160(5) 0.5735(3) 0.0297(10) Uani 1 1 d . . . . .
N1 N 0.5856(9) 1.0703(7) 0.6372(3) 0.0251(11) Uani 1 1 d . . . . .
H1 H 0.6644 1.1511 0.6684 0.030 Uiso 1 1 calc R . . . .
C1 C 0.6308(10) 0.9108(8) 0.6382(4) 0.0238(12) Uani 1 1 d . U . . .
C2 C 0.3800(12) 0.9267(8) 0.5226(4) 0.0287(14) Uani 1 1 d . . . . .
H2A H 0.2250 0.8824 0.5042 0.034 Uiso 1 1 calc R . . . .
H2B H 0.4516 0.9409 0.4747 0.034 Uiso 1 1 calc R . . . .
C3 C 0.3867(9) 1.0938(7) 0.5770(3) 0.0183(11) Uani 1 1 d . . . . .
C4 C 0.1814(11) 1.1111(9) 0.6190(4) 0.0305(14) Uani 1 1 d . . . . .
H4A H 0.1461 1.0084 0.6403 0.046 Uiso 1 1 calc GR . . . .
H4B H 0.0553 1.1358 0.5800 0.046 Uiso 1 1 calc GR . . . .
H4C H 0.2118 1.2000 0.6633 0.046 Uiso 1 1 calc GR . . . .
C5 C 0.4338(10) 1.2480(7) 0.5323(3) 0.0199(11) Uani 1 1 d . . . . .
H5A H 0.4624 1.3458 0.5727 0.024 Uiso 1 1 calc R . . . .
H5B H 0.5704 1.2332 0.5082 0.024 Uiso 1 1 calc R . . . .
C6 C 0.2452(9) 1.2810(7) 0.4653(3) 0.0186(11) Uani 1 1 d . . . . .
C7 C 0.2022(9) 1.1520(7) 0.3924(3) 0.0178(11) Uani 1 1 d . . . . .
C8 C 0.3596(10) 1.1270(8) 0.3396(3) 0.0234(12) Uani 1 1 d . . . . .
H8 H 0.4936 1.1945 0.3487 0.028 Uiso 1 1 calc R . . . .
C9 C 0.3204(13) 1.0028(9) 0.2732(4) 0.0344(16) Uani 1 1 d . . . . .
H9 H 0.4279 0.9870 0.2385 0.041 Uiso 1 1 calc R . . . .
C10 C 0.1187(13) 0.9018(9) 0.2589(4) 0.0368(16) Uani 1 1 d . . . . .
H10 H 0.0903 0.8189 0.2144 0.044 Uiso 1 1 calc R . . . .
C11 C -0.0372(12) 0.9263(9) 0.3112(4) 0.0330(15) Uani 1 1 d . . . . .
H11 H -0.1701 0.8577 0.3026 0.040 Uiso 1 1 calc R . . . .
C12 C 0.0007(10) 1.0511(8) 0.3763(4) 0.0236(12) Uani 1 1 d . . . . .
H12 H -0.1092 1.0682 0.4099 0.028 Uiso 1 1 calc R . . . .
C13 C 0.1261(10) 1.4152(7) 0.4737(3) 0.0224(12) Uani 1 1 d . . . . .
H13 H 0.1659 1.4853 0.5226 0.027 Uiso 1 1 calc R . . . .
C14 C -0.0622(10) 1.4662(7) 0.4146(3) 0.0193(11) Uani 1 1 d . U . . .
C15 C -0.0705(10) 1.4377(8) 0.3300(3) 0.0221(12) Uani 1 1 d . . . . .
H15 H 0.0470 1.3871 0.3083 0.027 Uiso 1 1 calc R . . . .
C16 C -0.2553(11) 1.4848(8) 0.2773(3) 0.0246(13) Uani 1 1 d . . . . .
H16 H -0.2611 1.4643 0.2207 0.030 Uiso 1 1 calc R . . . .
C17 C -0.4285(11) 1.5612(8) 0.3088(4) 0.0257(13) Uani 1 1 d . . . . .
H17 H -0.5528 1.5900 0.2735 0.031 Uiso 1 1 calc R . . . .
C18 C -0.4181(11) 1.5948(8) 0.3920(4) 0.0244(12) Uani 1 1 d . . . . .
H18 H -0.5343 1.6483 0.4131 0.029 Uiso 1 1 calc R . . . .
C19 C -0.2348(11) 1.5495(8) 0.4454(3) 0.0242(12) Uani 1 1 d . . . . .
H19 H -0.2277 1.5751 0.5019 0.029 Uiso 1 1 calc R . . . .
O3 O 0.6903(8) 1.3423(6) 0.7596(3) 0.0392(12) Uani 1 1 d . . . . .
O4 O 1.0588(7) 1.3544(5) 0.8139(3) 0.0266(9) Uani 1 1 d . U . . .
N2 N 0.9163(8) 1.5875(6) 0.7780(3) 0.0189(10) Uani 1 1 d . . . . .
H2 H 0.8136 1.6563 0.7676 0.023 Uiso 1 1 calc R . . . .
C20 C 0.8730(10) 1.4255(8) 0.7815(4) 0.0215(12) Uani 1 1 d . . . . .
C21 C 1.2408(10) 1.4868(7) 0.8387(4) 0.0210(11) Uani 1 1 d . . . . .
H21A H 1.3811 1.4513 0.8222 0.025 Uiso 1 1 calc R . . . .
H21B H 1.2650 1.5164 0.8979 0.025 Uiso 1 1 calc R . . . .
C22 C 1.1585(9) 1.6351(7) 0.7941(3) 0.0169(11) Uani 1 1 d . . . . .
C23 C 1.2506(11) 1.6339(9) 0.7131(4) 0.0284(14) Uani 1 1 d . . . . .
H23A H 1.2244 1.5240 0.6835 0.043 Uiso 1 1 calc GR . . . .
H23B H 1.4101 1.6643 0.7240 0.043 Uiso 1 1 calc GR . . . .
H23C H 1.1752 1.7125 0.6807 0.043 Uiso 1 1 calc GR . . . .
C24 C 1.2122(9) 1.8090(7) 0.8441(3) 0.0190(11) Uani 1 1 d . . . . .
H24A H 1.3712 1.8182 0.8678 0.023 Uiso 1 1 calc R . . . .
H24B H 1.1903 1.8927 0.8062 0.023 Uiso 1 1 calc R . . . .
C25 C 1.0779(9) 1.8518(7) 0.9122(3) 0.0150(11) Uani 1 1 d . . . . .
C26 C 1.1024(9) 1.7471(7) 0.9805(3) 0.0149(10) Uani 1 1 d . . . . .
C27 C 1.3145(9) 1.7436(7) 1.0309(3) 0.0185(11) Uani 1 1 d . . . . .
H27 H 1.4363 1.8137 1.0237 0.022 Uiso 1 1 calc R . . . .
C28 C 1.3412(11) 1.6362(8) 1.0909(3) 0.0253(13) Uani 1 1 d . . . . .
H28 H 1.4803 1.6359 1.1244 0.030 Uiso 1 1 calc R . . . .
C29 C 1.1623(11) 1.5288(8) 1.1015(4) 0.0283(13) Uani 1 1 d . U . . .
H29 H 1.1823 1.4557 1.1415 0.034 Uiso 1 1 calc R . . . .
C30 C 0.9533(11) 1.5306(8) 1.0523(4) 0.0254(13) Uani 1 1 d . . . . .
H30 H 0.8329 1.4588 1.0592 0.031 Uiso 1 1 calc R . . . .
C31 C 0.9247(10) 1.6402(7) 0.9928(3) 0.0216(12) Uani 1 1 d . . . . .
H31 H 0.7838 1.6419 0.9606 0.026 Uiso 1 1 calc R . . . .
C32 C 0.9434(10) 1.9803(7) 0.9080(3) 0.0216(12) Uani 1 1 d . . . . .
H32 H 0.9322 2.0310 0.8598 0.026 Uiso 1 1 calc R . . . .
C33 C 0.8121(10) 2.0503(7) 0.9699(3) 0.0186(11) Uani 1 1 d . . . . .
C34 C 0.8724(10) 2.0487(7) 1.0550(3) 0.0200(11) Uani 1 1 d . . . . .
H34 H 1.0058 2.0023 1.0749 0.024 Uiso 1 1 calc R . . . .
C35 C 0.7395(10) 2.1141(8) 1.1099(4) 0.0255(13) Uani 1 1 d . . . . .
H35 H 0.7831 2.1106 1.1660 0.031 Uiso 1 1 calc R . . . .
C36 C 0.5406(11) 2.1851(7) 1.0817(4) 0.0271(13) Uani 1 1 d . . . . .
H36 H 0.4489 2.2277 1.1184 0.032 Uiso 1 1 calc R . . . .
C37 C 0.4809(10) 2.1915(8) 0.9978(4) 0.0265(13) Uani 1 1 d . . . . .
H37 H 0.3485 2.2397 0.9783 0.032 Uiso 1 1 calc R . . . .
C38 C 0.6136(11) 2.1281(8) 0.9435(4) 0.0241(12) Uani 1 1 d . . . . .
H38 H 0.5719 2.1366 0.8877 0.029 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 1.217(7) . ?
O2 C1 1.359(8) . ?
O2 C2 1.443(7) . ?
N1 C1 1.330(8) . ?
N1 C3 1.468(7) . ?
C2 C3 1.536(8) . ?
C3 C4 1.506(8) . ?
C3 C5 1.547(7) . ?
C5 C6 1.514(7) . ?
C6 C7 1.491(8) . ?
C6 C13 1.333(8) . ?
C7 C8 1.386(7) . ?
C7 C12 1.396(8) . ?
C8 C9 1.391(9) . ?
C9 C10 1.397(11) . ?
C10 C11 1.374(10) . ?
C11 C12 1.380(9) . ?
C13 C14 1.483(8) . ?
C14 C15 1.388(7) . ?
C14 C19 1.393(8) . ?
C15 C16 1.397(8) . ?
C16 C17 1.374(9) . ?
C17 C18 1.366(9) . ?
C18 C19 1.392(9) . ?
O3 C20 1.239(8) . ?
O4 C20 1.344(7) . ?
O4 C21 1.467(7) . ?
N2 C20 1.328(8) . ?
N2 C22 1.459(7) . ?
C21 C22 1.536(8) . ?
C22 C23 1.523(7) . ?
C22 C24 1.545(8) . ?
C24 C25 1.502(7) . ?
C25 C26 1.475(7) . ?
C25 C32 1.346(8) . ?
C26 C27 1.415(7) . ?
C26 C31 1.388(8) . ?
C27 C28 1.381(8) . ?
C28 C29 1.386(9) . ?
C29 C30 1.389(9) . ?
C30 C31 1.389(8) . ?
C32 C33 1.466(7) . ?
C33 C34 1.402(7) . ?
C33 C38 1.406(9) . ?
C34 C35 1.378(8) . ?
C35 C36 1.387(9) . ?
C36 C37 1.388(10) . ?
C37 C38 1.364(9) . ?

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 O2 C2 108.1(5) . . ?
C1 N1 C3 112.8(5) . . ?
O1 C1 O2 120.8(6) . . ?
O1 C1 N1 129.2(6) . . ?
N1 C1 O2 110.0(5) . . ?
O2 C2 C3 105.8(4) . . ?
N1 C3 C2 98.1(5) . . ?
N1 C3 C4 110.1(5) . . ?
N1 C3 C5 109.7(5) . . ?
C2 C3 C5 113.6(4) . . ?
C4 C3 C2 112.9(5) . . ?
C4 C3 C5 111.6(5) . . ?
C6 C5 C3 115.0(5) . . ?
C7 C6 C5 115.2(5) . . ?
C13 C6 C5 121.0(5) . . ?
C13 C6 C7 123.8(5) . . ?
C8 C7 C6 121.6(5) . . ?
C8 C7 C12 118.3(5) . . ?
C12 C7 C6 120.1(5) . . ?
C7 C8 C9 121.1(6) . . ?
C8 C9 C10 119.7(6) . . ?
C11 C10 C9 119.3(6) . . ?
C10 C11 C12 120.9(6) . . ?
C11 C12 C7 120.7(6) . . ?
C6 C13 C14 127.9(5) . . ?
C15 C14 C13 122.7(5) . . ?
C15 C14 C19 118.7(5) . . ?
C19 C14 C13 118.5(5) . . ?
C14 C15 C16 120.1(5) . . ?
C17 C16 C15 120.4(5) . . ?
C18 C17 C16 120.0(6) . . ?
C17 C18 C19 120.5(6) . . ?
C18 C19 C14 120.3(5) . . ?
C20 O4 C21 107.7(4) . . ?
C20 N2 C22 112.1(5) . . ?
O3 C20 O4 121.0(6) . . ?
O3 C20 N2 127.8(6) . . ?
N2 C20 O4 111.3(5) . . ?
O4 C21 C22 104.9(4) . . ?
N2 C22 C21 99.1(4) . . ?
N2 C22 C23 109.9(5) . . ?
N2 C22 C24 112.1(5) . . ?
C21 C22 C24 115.6(5) . . ?
C23 C22 C21 110.1(5) . . ?
C23 C22 C24 109.7(5) . . ?
C25 C24 C22 117.2(4) . . ?
C26 C25 C24 116.8(5) . . ?
C32 C25 C24 119.4(5) . . ?
C32 C25 C26 123.8(5) . . ?
C27 C26 C25 120.2(5) . . ?
C31 C26 C25 121.2(5) . . ?
C31 C26 C27 118.4(5) . . ?
C28 C27 C26 120.1(5) . . ?
C27 C28 C29 120.6(6) . . ?
C28 C29 C30 119.9(5) . . ?
C31 C30 C29 119.7(5) . . ?
C26 C31 C30 121.3(6) . . ?
C25 C32 C33 128.2(5) . . ?
C34 C33 C32 124.6(5) . . ?
C34 C33 C38 116.6(5) . . ?
C38 C33 C32 118.8(5) . . ?
C35 C34 C33 121.8(5) . . ?
C34 C35 C36 120.1(5) . . ?
C35 C36 C37 118.9(6) . . ?
C38 C37 C36 120.9(6) . . ?
C37 C38 C33 121.6(5) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.273
_oxdiff_exptl_absorpt_empirical_full_min 0.245
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2328816'
loop_
_audit_author_name
_audit_author_address
'Yuxin Tang'
;Jilin University
China
;
_audit_update_record             
;
2024-01-27 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;
_audit_creation_date             2024-01-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        R-Y
_chemical_formula_moiety         
'C42 H36 Cl2 N6 O Y, C43 H38 Cl2 N6 O Y, 2(Cl), 7(C H4 O), H2 O, 2[CH3OH]'
_chemical_formula_sum            'C94 H112 Cl6 N12 O12 Y2'
_chemical_formula_weight         1992.47
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   18.1007(6)
_cell_length_b                   10.6935(4)
_cell_length_c                   25.4908(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.5390(10)
_cell_angle_gamma                90
_cell_volume                     4834.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    180.0
_cell_measurement_theta_max      24.948
_cell_measurement_theta_min      2.446
_shelx_estimated_absorpt_T_max   0.859
_shelx_estimated_absorpt_T_min   0.717
_exptl_absorpt_coefficient_mu    1.425
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1089 before and 0.0901 after correction.
The Ratio of minimum to maximum transmission is 0.7444.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.0814
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            64570
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.089
_diffrn_reflns_theta_min         2.072
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.993
_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_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.876
_reflns_Friedel_fraction_full    0.961
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                14415
_reflns_number_total             16956
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.079
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 
;
 Flack x determined using 5781 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.012(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1066
_refine_ls_number_reflns         16956
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.362
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0775P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1374
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O2-C91
 1.27 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C91) \\sim Ueq, Uanis(O45) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Y: Y1(0.15787)
5.a Everything fixed:
 O10, H10A, O3, H3A, O2, H2A, O45, H45, C9
5.b Riding coordinates:
 C9(H9A,H9B,H9C), O5(H5D,H5E)
5.c Rotating group:
 O4(H4)
5.d Ternary CH refined with riding coordinates:
 C26(H26), C40(H40), C50(H50), C60(H60), C68(H68), C23(H23), C47(H47), C73(H73)
5.e Aromatic/amide H refined with riding coordinates:
 C4(H4A), C10(H10), C14(H14), C22(H22), C24(H24), C28(H28), C32(H32), C34(H34),
  C38(H38), C44(H44), C46(H46), C48(H48), C54(H54), C56(H56), C58(H58),
 C62(H62), C64(H64), C66(H66), C70(H70), C74(H74), C76(H76), C80(H80), C82(H82),
  C84(H84), C86(H86), C88(H88), C90(H90), C3(H3), C49(H49), C25(H25), C51(H51),
 C13(H13), C53(H53), C27(H27), C55(H55), C57(H57), C59(H59), C63(H63), C2(H2),
 C65(H65), C33(H33), C67(H67), C17(H17), C35(H35), C71(H71), C93(H93), C37(H37),
  C75(H75), C19(H19), C77(H77), C39(H39), C79(H79), C81(H81), C83(H83),
 C21(H21), C85(H85), C43(H43), C11(H11), C89(H89)
5.f Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C61(H61A,H61B,H61C), C31(H31A,H31B,H31C), C5(H5A,H5B,
 H5C), C41(H41A,H41B,H41C), C87(H87A,H87B,H87C), C91(H91A,H91B,H91C)
5.g Idealised tetrahedral OH refined as rotating group:
 O11(H11A), O7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.72990(3) 0.1579 0.42145(2) 0.01530(16) Uani 1 1 d . . . . .
Y2 Y 0.77002(4) 0.76828(8) 0.08717(3) 0.01854(17) Uani 1 1 d . . . . .
Cl1 Cl 0.70471(10) 0.40391(17) 0.40725(7) 0.0253(4) Uani 1 1 d . . . . .
Cl2 Cl 0.70788(11) -0.07054(18) 0.38279(7) 0.0251(4) Uani 1 1 d . . . . .
Cl3 Cl 0.77961(10) 1.00758(18) 0.11629(7) 0.0250(4) Uani 1 1 d . . . . .
Cl4 Cl 0.76984(12) 0.60617(19) 0.00897(7) 0.0328(4) Uani 1 1 d . . . . .
Cl6 Cl 0.92797(12) 0.3921(2) 0.64497(9) 0.0452(6) Uani 1 1 d . . . . .
O4 O 0.7827(3) 0.2602(5) 0.50273(18) 0.0262(11) Uani 1 1 d . . . . .
H4 H 0.7723 0.3374 0.5130 0.039 Uiso 1 1 d R U . . .
N8 N 0.8666(3) 0.0684(5) 0.4608(2) 0.0163(12) Uani 1 1 d . . . . .
Cl5 Cl 0.3082(3) 0.8035(7) 0.2644(2) 0.160(2) Uani 1 1 d . . . . .
N11 N 0.5889(3) 0.1798(5) 0.3673(2) 0.0179(12) Uani 1 1 d . . . . .
N10 N 0.6210(3) 0.1337(5) 0.4705(2) 0.0152(12) Uani 1 1 d . . . . .
O6 O 0.7564(3) 0.5617(5) 0.1276(2) 0.0255(11) Uani 1 1 d . . . . .
H6 H 0.745(5) 0.559(8) 0.157(4) 0.038 Uiso 1 1 d . U . . .
N6 N 0.6587(3) 0.7667(6) 0.1416(2) 0.0233(13) Uani 1 1 d . . . . .
N5 N 0.8018(3) 0.7832(5) 0.1907(2) 0.0190(12) Uani 1 1 d . . . . .
O8 O 0.8365(3) 0.1649(6) 0.6000(2) 0.0419(14) Uani 1 1 d . . . . .
N1 N 0.6329(3) 0.7909(5) 0.0381(2) 0.0207(13) Uani 1 1 d . . . . .
N7 N 0.8406(3) 0.2101(5) 0.3762(2) 0.0180(12) Uani 1 1 d . . . . .
N12 N 0.7037(3) 0.1775(5) 0.3165(2) 0.0166(12) Uani 1 1 d . . . . .
C1 C 0.7616(4) 0.1819(6) 0.2912(2) 0.0181(14) Uani 1 1 d . . . . .
N9 N 0.7470(3) 0.0021(5) 0.5005(2) 0.0178(12) Uani 1 1 d . . . . .
C4 C 0.8357(4) 0.2043(6) 0.3255(3) 0.0187(14) Uani 1 1 d . . . . .
H4A H 0.8792 0.2144 0.3104 0.022 Uiso 1 1 calc R U . . .
N2 N 0.7438(3) 0.9030(6) 0.0016(2) 0.0200(13) Uani 1 1 d . . . . .
C6 C 0.9728(4) 0.2867(7) 0.3825(3) 0.0219(15) Uani 1 1 d . . . . .
O10 O 0.7490 0.5135 0.2313 0.061 Uani 1 1 d . . . . .
H10A H 0.7121 0.5045 0.2463 0.091 Uiso 1 1 d . U . . .
N4 N 0.9033(3) 0.7114(6) 0.1353(2) 0.0217(13) Uani 1 1 d . . . . .
N3 N 0.8855(3) 0.8397(6) 0.0465(2) 0.0211(13) Uani 1 1 d . . . . .
C8 C 0.6348(4) 0.1614(7) 0.2869(3) 0.0206(14) Uani 1 1 d . . . . .
C10 C 0.4841(4) 0.4154(8) 0.3744(3) 0.0296(17) Uani 1 1 d . . . . .
H10 H 0.5309 0.4417 0.3956 0.036 Uiso 1 1 calc R U . . .
C12 C 0.4668(4) 0.2878(7) 0.3689(3) 0.0232(16) Uani 1 1 d . . . . .
C14 C 0.5736(4) 0.1703(7) 0.3171(3) 0.0204(14) Uani 1 1 d . . . . .
H14 H 0.5225 0.1689 0.2986 0.025 Uiso 1 1 calc R U . . .
C16 C 0.6870(4) -0.0291(6) 0.5222(3) 0.0176(14) Uani 1 1 d . . . . .
O11 O 0.7770(3) 0.4728(6) 0.5696(2) 0.0441(15) Uani 1 1 d . . . . .
H11A H 0.8187 0.4412 0.5837 0.066 Uiso 1 1 calc R U . . .
C18 C 1.0092(4) 0.7695(7) 0.0245(3) 0.0247(15) Uani 1 1 d . . . . .
C20 C 0.7502(4) 0.8180(6) 0.2182(3) 0.0213(15) Uani 1 1 d . . . . .
C22 C 0.9289(4) 0.7384(7) 0.1839(3) 0.0237(16) Uani 1 1 d . . . . .
H22 H 0.9810 0.7299 0.1991 0.028 Uiso 1 1 calc R U . . .
C24 C 0.4996(4) 0.2890(7) 0.5321(3) 0.0280(17) Uani 1 1 d . . . . .
H24 H 0.5386 0.3498 0.5393 0.034 Uiso 1 1 calc R U . . .
C26 C 0.9139(4) 0.2346(6) 0.4111(3) 0.0188(14) Uani 1 1 d . . . . .
H26 H 0.9055 0.2988 0.4378 0.023 Uiso 1 1 calc R U . . .
C28 C 0.8769(4) 0.9142(7) 0.0073(3) 0.0248(16) Uani 1 1 d . . . . .
H28 H 0.9193 0.9431 -0.0060 0.030 Uiso 1 1 calc R U . . .
C30 C 1.0036(4) 0.1321(6) 0.4888(3) 0.0201(14) Uani 1 1 d . . . . .
O3 O 0.6441 0.4823 0.2905 0.066 Uani 1 1 d . . . . .
H3A H 0.6632 0.4483 0.3198 0.100 Uiso 1 1 d . U . . .
C32 C 0.6210(4) 0.0509(7) 0.5058(3) 0.0190(15) Uani 1 1 d . . . . .
H32 H 0.5781 0.0405 0.5216 0.023 Uiso 1 1 calc R U . . .
C34 C 0.7685(4) 0.8595(7) 0.2708(3) 0.0268(16) Uani 1 1 d . . . . .
H34 H 0.7300 0.8838 0.2892 0.032 Uiso 1 1 calc R U . . .
C36 C 0.7989(4) 0.9565(7) -0.0181(3) 0.0227(16) Uani 1 1 d . . . . .
C38 C 0.9775(4) 0.4175(7) 0.3781(3) 0.0292(17) Uani 1 1 d . . . . .
H38 H 0.9503 0.4693 0.3978 0.035 Uiso 1 1 calc R U . . .
C40 C 0.9361(4) 0.1125(6) 0.4420(3) 0.0175(14) Uani 1 1 d . . . . .
H40 H 0.9501 0.0489 0.4170 0.021 Uiso 1 1 calc R U . . .
C42 C 0.4960(4) 0.2095(6) 0.4886(3) 0.0191(14) Uani 1 1 d . . . . .
C44 C 0.7536(4) 0.1691(7) 0.2364(3) 0.0228(15) Uani 1 1 d . . . . .
H44 H 0.7960 0.1736 0.2198 0.027 Uiso 1 1 calc R U . . .
C46 C 1.0767(4) 0.8289(8) 0.0259(3) 0.0337(19) Uani 1 1 d . . . . .
H46 H 1.0943 0.8875 0.0536 0.040 Uiso 1 1 calc R U . . .
C48 C 0.6140(4) 0.8627(7) -0.0024(3) 0.0234(15) Uani 1 1 d . . . . .
H48 H 0.5624 0.8714 -0.0191 0.028 Uiso 1 1 calc R U . . .
C50 C 0.5544(4) 0.2168(6) 0.4543(3) 0.0179(14) Uani 1 1 d . . . . .
H50 H 0.5737 0.3047 0.4567 0.022 Uiso 1 1 calc R U . . .
C52 C 0.8747(4) 0.7836(7) 0.2161(3) 0.0250(16) Uani 1 1 d . . . . .
C54 C 0.6717(4) 0.8071(7) 0.1889(3) 0.0248(16) Uani 1 1 d . . . . .
H54 H 0.6313 0.8302 0.2056 0.030 Uiso 1 1 calc R U . . .
C56 C 1.0727(4) 0.0775(8) 0.4877(3) 0.0290(17) Uani 1 1 d . . . . .
H56 H 1.0777 0.0241 0.4589 0.035 Uiso 1 1 calc R U . . .
C58 C 0.9969(4) 0.2128(7) 0.5307(3) 0.0257(16) Uani 1 1 d . . . . .
H58 H 0.9501 0.2526 0.5313 0.031 Uiso 1 1 calc R U . . .
C60 C 0.9634(4) 0.7925(7) 0.0675(3) 0.0218(15) Uani 1 1 d . . . . .
H60 H 0.9906 0.8564 0.0929 0.026 Uiso 1 1 calc R U . . .
C62 C 0.8432(4) 0.8647(7) 0.2959(3) 0.0294(17) Uani 1 1 d . . . . .
H62 H 0.8568 0.8943 0.3317 0.035 Uiso 1 1 calc R U . . .
C64 C 0.8760(4) -0.0194(6) 0.4951(3) 0.0191(14) Uani 1 1 d . . . . .
H64 H 0.9242 -0.0564 0.5068 0.023 Uiso 1 1 calc R U . . .
C66 C 1.0590(5) 0.2344(7) 0.5715(3) 0.0327(18) Uani 1 1 d . . . . .
H66 H 1.0544 0.2865 0.6008 0.039 Uiso 1 1 calc R U . . .
C68 C 0.5781(4) 0.7514(7) 0.1153(3) 0.0225(15) Uani 1 1 d . . . . .
H68 H 0.5517 0.8333 0.1161 0.027 Uiso 1 1 calc R U . . .
C70 C 0.7533(4) -0.1950(7) 0.5728(3) 0.0272(17) Uani 1 1 d . . . . .
H70 H 0.7548 -0.2631 0.5969 0.033 Uiso 1 1 calc R U . . .
C72 C 0.8105(4) -0.0625(6) 0.5162(3) 0.0189(14) Uani 1 1 d . . . . .
C74 C 0.3978(4) 0.2513(8) 0.3369(3) 0.0300(18) Uani 1 1 d . . . . .
H74 H 0.3851 0.1652 0.3324 0.036 Uiso 1 1 calc R U . . .
C76 C 0.6807(4) 0.1492(8) 0.2059(3) 0.0293(16) Uani 1 1 d . . . . .
H76 H 0.6733 0.1380 0.1683 0.035 Uiso 1 1 calc R U . . .
C78 C 0.6194(4) 0.1460(7) 0.2317(3) 0.0234(15) Uani 1 1 d . . . . .
C80 C 0.4366(4) 0.1242(7) 0.4788(3) 0.0244(16) Uani 1 1 d . . . . .
H80 H 0.4313 0.0706 0.4485 0.029 Uiso 1 1 calc R U . . .
C82 C 1.1283(5) 0.1793(8) 0.5693(3) 0.038(2) Uani 1 1 d . . . . .
H82 H 1.1714 0.1968 0.5963 0.046 Uiso 1 1 calc R U . . .
C84 C 0.6892(4) -0.1255(7) 0.5579(3) 0.0235(16) Uani 1 1 d . . . . .
H84 H 0.6459 -0.1441 0.5723 0.028 Uiso 1 1 calc R U . . .
C86 C 0.8985(5) 0.8269(7) 0.2690(3) 0.0292(18) Uani 1 1 d . . . . .
H86 H 0.9504 0.8299 0.2854 0.035 Uiso 1 1 calc R U . . .
C88 C 0.5611(5) 0.5299(9) 0.1454(4) 0.041(2) Uani 1 1 d . . . . .
H88 H 0.6011 0.5066 0.1284 0.049 Uiso 1 1 calc R U . . .
C90 C 0.3854(5) 0.1157(8) 0.5119(3) 0.0321(19) Uani 1 1 d . . . . .
H90 H 0.3468 0.0541 0.5055 0.038 Uiso 1 1 calc R U . . .
C92 C 0.5388(4) 0.6525(8) 0.1440(3) 0.0289(17) Uani 1 1 d . . . . .
C23 C 0.5760(4) 0.7153(7) 0.0577(3) 0.0210(15) Uani 1 1 d . . . . .
H23 H 0.5925 0.6261 0.0577 0.025 Uiso 1 1 calc R U . . .
C47 C 0.5233(4) 0.1899(6) 0.3947(3) 0.0180(14) Uani 1 1 d . . . . .
H47 H 0.4971 0.1070 0.3919 0.022 Uiso 1 1 calc R U . . .
C3 C 0.4318(5) 0.5048(9) 0.3486(4) 0.041(2) Uani 1 1 d . . . . .
H3 H 0.4429 0.5914 0.3529 0.050 Uiso 1 1 calc R U . . .
C49 C 0.9821(5) 0.6880(7) -0.0169(3) 0.0315(18) Uani 1 1 d . . . . .
H49 H 0.9345 0.6490 -0.0191 0.038 Uiso 1 1 calc R U . . .
C25 C 0.4435(4) 0.8104(8) 0.0301(3) 0.0326(19) Uani 1 1 d . . . . .
H25 H 0.4558 0.8702 0.0581 0.039 Uiso 1 1 calc R U . . .
C51 C 1.1342(4) 0.1001(8) 0.5280(3) 0.035(2) Uani 1 1 d . . . . .
H51 H 1.1810 0.0605 0.5273 0.042 Uiso 1 1 calc R U . . .
C13 C 1.0155(4) 0.2130(8) 0.3554(3) 0.0289(17) Uani 1 1 d . . . . .
H13 H 1.0142 0.1246 0.3588 0.035 Uiso 1 1 calc R U . . .
C53 C 0.7874(5) 1.0415(8) -0.0601(3) 0.0336(19) Uani 1 1 d . . . . .
H53 H 0.8288 1.0767 -0.0727 0.040 Uiso 1 1 calc R U . . .
C27 C 0.4481(5) 0.2820(8) 0.5651(3) 0.0336(18) Uani 1 1 d . . . . .
H27 H 0.4527 0.3359 0.5952 0.040 Uiso 1 1 calc R U . . .
C55 C 0.3714(4) 0.8115(8) -0.0035(4) 0.039(2) Uani 1 1 d . . . . .
H55 H 0.3350 0.8714 0.0022 0.047 Uiso 1 1 calc R U . . .
C7 C 1.0288(4) 0.6153(7) 0.1286(3) 0.0252(17) Uani 1 1 d . . . . .
C57 C 1.0626(5) 0.3963(10) 0.3186(4) 0.049(3) Uani 1 1 d . . . . .
H57 H 1.0932 0.4333 0.2966 0.059 Uiso 1 1 calc R U . . .
C29 C 0.7912(6) 0.1291(9) 0.6357(4) 0.051(2) Uani 1 1 d . . . . .
H29A H 0.7389 0.1540 0.6214 0.076 Uiso 1 1 calc R U . . .
H29B H 0.8091 0.1701 0.6703 0.076 Uiso 1 1 calc R U . . .
H29C H 0.7938 0.0382 0.6405 0.076 Uiso 1 1 calc R U . . .
C59 C 0.3479(5) 0.3424(10) 0.3116(3) 0.044(2) Uani 1 1 d . . . . .
H59 H 0.3010 0.3177 0.2901 0.053 Uiso 1 1 calc R U . . .
C15 C 0.6729(4) 0.9324(7) -0.0232(3) 0.0269(16) Uani 1 1 d . . . . .
C61 C 0.7936(6) 0.4456(8) 0.1229(4) 0.045(2) Uani 1 1 d . . . . .
H61A H 0.7916 0.4271 0.0850 0.068 Uiso 1 1 calc R U . . .
H61B H 0.7683 0.3786 0.1388 0.068 Uiso 1 1 calc R U . . .
H61C H 0.8463 0.4513 0.1417 0.068 Uiso 1 1 calc R U . . .
C31 C 0.7226(6) 0.4432(11) 0.6012(4) 0.058(3) Uani 1 1 d . . . . .
H31A H 0.6818 0.3938 0.5798 0.087 Uiso 1 1 calc R U . . .
H31B H 0.7018 0.5207 0.6129 0.087 Uiso 1 1 calc R U . . .
H31C H 0.7467 0.3949 0.6327 0.087 Uiso 1 1 calc R U . . .
C63 C 0.8170(4) -0.1636(6) 0.5518(3) 0.0232(15) Uani 1 1 d . . . . .
H63 H 0.8628 -0.2092 0.5614 0.028 Uiso 1 1 calc R U . . .
C2 C 0.3538(5) 0.7278(9) -0.0438(4) 0.050(3) Uani 1 1 d . . . . .
H2 H 0.3053 0.7290 -0.0664 0.061 Uiso 1 1 calc R U . . .
C65 C 1.0888(4) 0.6857(9) 0.1559(3) 0.035(2) Uani 1 1 d . . . . .
H65 H 1.0860 0.7744 0.1553 0.042 Uiso 1 1 calc R U . . .
C33 C 1.0601(5) 0.2671(11) 0.3232(3) 0.044(2) Uani 1 1 d . . . . .
H33 H 1.0889 0.2158 0.3044 0.053 Uiso 1 1 calc R U . . .
O7 O 1.0359(7) 0.9926(11) 0.1736(4) 0.115(4) Uani 1 1 d . . . . .
H7 H 1.0781 1.0277 0.1767 0.172 Uiso 1 1 calc R U . . .
C67 C 0.4797(5) 0.6860(9) 0.1680(3) 0.038(2) Uani 1 1 d . . . . .
H67 H 0.4629 0.7703 0.1660 0.046 Uiso 1 1 calc R U . . .
C17 C 0.3655(5) 0.4671(9) 0.3174(3) 0.043(2) Uani 1 1 d . . . . .
H17 H 0.3311 0.5277 0.2995 0.052 Uiso 1 1 calc R U . . .
C69 C 0.4962(4) 0.7228(7) 0.0224(3) 0.0230(15) Uani 1 1 d . . . . .
C35 C 0.4450(5) 0.5999(11) 0.1946(3) 0.047(3) Uani 1 1 d . . . . .
H35 H 0.4056 0.6246 0.2121 0.057 Uiso 1 1 calc R U . . .
C71 C 0.3906(5) 0.1978(8) 0.5546(3) 0.034(2) Uani 1 1 d . . . . .
H71 H 0.3540 0.1953 0.5766 0.040 Uiso 1 1 calc R U . . .
C93 C 1.0207(5) 0.4717(9) 0.3458(4) 0.042(2) Uani 1 1 d . . . . .
H93 H 1.0219 0.5600 0.3421 0.051 Uiso 1 1 calc R U . . .
C73 C 0.9552(4) 0.6750(7) 0.0991(3) 0.0228(15) Uani 1 1 d . . . . .
H73 H 0.9284 0.6115 0.0734 0.027 Uiso 1 1 calc R U . . .
C37 C 1.1532(5) 0.6263(10) 0.1840(3) 0.044(2) Uani 1 1 d . . . . .
H37 H 1.1945 0.6754 0.2016 0.052 Uiso 1 1 calc R U . . .
C75 C 0.4773(5) 0.6358(8) -0.0195(3) 0.037(2) Uani 1 1 d . . . . .
H75 H 0.5129 0.5746 -0.0254 0.045 Uiso 1 1 calc R U . . .
C19 C 0.4065(6) 0.6403(9) -0.0520(4) 0.054(3) Uani 1 1 d . . . . .
H19 H 0.3937 0.5822 -0.0805 0.064 Uiso 1 1 calc R U . . .
C77 C 1.0344(5) 0.4865(9) 0.1296(4) 0.039(2) Uani 1 1 d . . . . .
H77 H 0.9936 0.4382 0.1106 0.046 Uiso 1 1 calc R U . . .
C39 C 1.0253(5) 0.6630(9) -0.0558(3) 0.039(2) Uani 1 1 d . . . . .
H39 H 1.0071 0.6059 -0.0840 0.047 Uiso 1 1 calc R U . . .
C79 C 0.6567(5) 1.0150(8) -0.0649(3) 0.0343(19) Uani 1 1 d . . . . .
H79 H 0.6057 1.0316 -0.0812 0.041 Uiso 1 1 calc R U . . .
C5 C 0.8146(7) 0.5078(12) 0.2693(5) 0.079(4) Uani 1 1 d . . . . .
H5A H 0.8393 0.4272 0.2667 0.119 Uiso 1 1 calc R U . . .
H5B H 0.8028 0.5166 0.3050 0.119 Uiso 1 1 calc R U . . .
H5C H 0.8483 0.5757 0.2633 0.119 Uiso 1 1 calc R U . . .
C81 C 0.7137(5) 1.0738(9) -0.0832(3) 0.037(2) Uani 1 1 d . . . . .
H81 H 0.7032 1.1347 -0.1108 0.044 Uiso 1 1 calc R U . . .
C41 C 0.9864(7) 1.0697(12) 0.1987(5) 0.073(4) Uani 1 1 d . . . . .
H41A H 0.9337 1.0491 0.1834 0.109 Uiso 1 1 calc R U . . .
H41B H 0.9956 1.1581 0.1922 0.109 Uiso 1 1 calc R U . . .
H41C H 0.9966 1.0536 0.2373 0.109 Uiso 1 1 calc R U . . .
C83 C 1.1204(5) 0.8048(9) -0.0126(4) 0.043(2) Uani 1 1 d . . . . .
H83 H 1.1675 0.8456 -0.0106 0.052 Uiso 1 1 calc R U . . .
C21 C 1.0944(6) 0.7218(9) -0.0531(4) 0.047(3) Uani 1 1 d . . . . .
H21 H 1.1237 0.7044 -0.0793 0.057 Uiso 1 1 calc R U . . .
C85 C 0.4677(6) 0.4772(12) 0.1958(4) 0.063(3) Uani 1 1 d . . . . .
H85 H 0.4430 0.4172 0.2137 0.076 Uiso 1 1 calc R U . . .
C43 C 1.0978(6) 0.4259(11) 0.1575(4) 0.057(3) Uani 1 1 d . . . . .
H43 H 1.1008 0.3372 0.1569 0.069 Uiso 1 1 calc R U . . .
C87 C 0.6160(6) 0.6040(10) 0.3004(4) 0.059(3) Uani 1 1 d . . . . .
H87A H 0.5812 0.6331 0.2682 0.089 Uiso 1 1 calc R U . . .
H87B H 0.6583 0.6627 0.3093 0.089 Uiso 1 1 calc R U . . .
H87C H 0.5895 0.5992 0.3303 0.089 Uiso 1 1 calc R U . . .
C11 C 0.5267(5) 0.4384(11) 0.1713(4) 0.061(3) Uani 1 1 d . . . . .
H11 H 0.5424 0.3535 0.1722 0.074 Uiso 1 1 calc R U . . .
C89 C 1.1582(6) 0.4970(11) 0.1869(4) 0.057(3) Uani 1 1 d . . . . .
H89 H 1.2010 0.4572 0.2079 0.068 Uiso 1 1 calc R U . . .
O2 O 0.4378 1.0285 0.1936 0.165 Uani 1 1 d D U . . .
H2A H 0.4545 0.9595 0.2067 0.248 Uiso 1 1 d . U . . .
O45 O 0.3181 0.8612 0.1604 0.174 Uani 1 1 d . U . . .
H45 H 0.3030 0.8487 0.1890 0.261 Uiso 1 1 d . U . . .
C91 C 0.4518(8) 1.0392(15) 0.1402(5) 0.093(4) Uani 1 1 d D U . . .
H91A H 0.4275 0.9697 0.1183 0.140 Uiso 1 1 calc R U . . .
H91B H 0.5063 1.0367 0.1414 0.140 Uiso 1 1 calc R U . . .
H91C H 0.4313 1.1186 0.1244 0.140 Uiso 1 1 calc R U . . .
C9 C 0.2571 0.9013 0.1204 0.156 Uani 1 1 d . U . . .
H9A H 0.2444 0.8358 0.0932 0.235 Uiso 1 1 d R U . . .
H9B H 0.2713 0.9778 0.1037 0.235 Uiso 1 1 d R U . . .
H9C H 0.2134 0.9181 0.1365 0.235 Uiso 1 1 d R U . . .
O5 O 0.4398(8) -0.0565(9) 0.3180(5) 0.149(5) Uani 1 1 d . . . . .
H5D H 0.4128 -0.0826 0.3405 0.224 Uiso 1 1 d R U . . .
H5E H 0.4874 -0.0613 0.3328 0.224 Uiso 1 1 d R U . . .


_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
Y1 Cl1 2.6824(18) . ?
Y1 Cl2 2.6341(18) . ?
Y1 O4 2.369(5) . ?
Y1 N8 2.655(5) . ?
Y1 N11 2.657(5) . ?
Y1 N10 2.550(5) . ?
Y1 N7 2.565(5) . ?
Y1 N12 2.630(5) . ?
Y1 N9 2.586(5) . ?
Y2 Cl3 2.6604(19) . ?
Y2 Cl4 2.6412(19) . ?
Y2 O6 2.471(5) . ?
Y2 N6 2.665(5) . ?
Y2 N5 2.590(5) . ?
Y2 N1 2.557(5) . ?
Y2 N2 2.578(6) . ?
Y2 N4 2.551(6) . ?
Y2 N3 2.626(6) . ?
O4 H4 0.8973 . ?
N8 C40 1.509(8) . ?
N8 C64 1.271(9) . ?
N11 C14 1.260(8) . ?
N11 C47 1.498(8) . ?
N10 C32 1.262(8) . ?
N10 C50 1.488(8) . ?
O6 H6 0.83(9) . ?
O6 C61 1.429(10) . ?
N6 C54 1.260(9) . ?
N6 C68 1.487(8) . ?
N5 C20 1.329(9) . ?
N5 C52 1.348(9) . ?
O8 C29 1.395(11) . ?
N1 C48 1.277(9) . ?
N1 C23 1.473(9) . ?
N7 C4 1.278(8) . ?
N7 C26 1.466(8) . ?
N12 C1 1.338(8) . ?
N12 C8 1.333(8) . ?
C1 C4 1.467(9) . ?
C1 C44 1.382(9) . ?
N9 C16 1.353(9) . ?
N9 C72 1.332(8) . ?
C4 H4A 0.9500 . ?
N2 C36 1.331(9) . ?
N2 C15 1.350(9) . ?
C6 C26 1.513(9) . ?
C6 C38 1.407(10) . ?
C6 C13 1.381(11) . ?
O10 H10A 0.8398 . ?
O10 C5 1.375(11) . ?
N4 C22 1.265(9) . ?
N4 C73 1.495(9) . ?
N3 C28 1.264(9) . ?
N3 C60 1.492(9) . ?
C8 C14 1.472(9) . ?
C8 C78 1.389(9) . ?
C10 H10 0.9500 . ?
C10 C12 1.401(11) . ?
C10 C3 1.413(11) . ?
C12 C74 1.404(10) . ?
C12 C47 1.518(10) . ?
C14 H14 0.9500 . ?
C16 C32 1.462(10) . ?
C16 C84 1.371(9) . ?
O11 H11A 0.8400 . ?
O11 C31 1.427(11) . ?
C18 C46 1.372(11) . ?
C18 C60 1.521(9) . ?
C18 C49 1.381(10) . ?
C20 C34 1.389(10) . ?
C20 C54 1.470(10) . ?
C22 H22 0.9500 . ?
C22 C52 1.481(10) . ?
C24 H24 0.9500 . ?
C24 C42 1.387(10) . ?
C24 C27 1.377(10) . ?
C26 H26 1.0000 . ?
C26 C40 1.536(9) . ?
C28 H28 0.9500 . ?
C28 C36 1.501(10) . ?
C30 C40 1.541(9) . ?
C30 C56 1.386(10) . ?
C30 C58 1.397(10) . ?
O3 H3A 0.8400 . ?
O3 C87 1.438(11) . ?
C32 H32 0.9500 . ?
C34 H34 0.9500 . ?
C34 C62 1.377(11) . ?
C36 C53 1.388(10) . ?
C38 H38 0.9500 . ?
C38 C93 1.372(11) . ?
C40 H40 1.0000 . ?
C42 C50 1.503(9) . ?
C42 C80 1.395(10) . ?
C44 H44 0.9500 . ?
C44 C76 1.406(10) . ?
C46 H46 0.9500 . ?
C46 C83 1.401(12) . ?
C48 H48 0.9500 . ?
C48 C15 1.483(10) . ?
C50 H50 1.0000 . ?
C50 C47 1.539(9) . ?
C52 C86 1.408(10) . ?
C54 H54 0.9500 . ?
C56 H56 0.9500 . ?
C56 C51 1.377(11) . ?
C58 H58 0.9500 . ?
C58 C66 1.389(10) . ?
C60 H60 1.0000 . ?
C60 C73 1.517(10) . ?
C62 H62 0.9500 . ?
C62 C86 1.383(11) . ?
C64 H64 0.9500 . ?
C64 C72 1.469(9) . ?
C66 H66 0.9500 . ?
C66 C82 1.397(12) . ?
C68 H68 1.0000 . ?
C68 C92 1.538(10) . ?
C68 C23 1.512(9) . ?
C70 H70 0.9500 . ?
C70 C84 1.366(10) . ?
C70 C63 1.406(10) . ?
C72 C63 1.402(10) . ?
C74 H74 0.9500 . ?
C74 C59 1.395(12) . ?
C76 H76 0.9500 . ?
C76 C78 1.398(10) . ?
C80 H80 0.9500 . ?
C80 C90 1.374(10) . ?
C82 H82 0.9500 . ?
C82 C51 1.370(12) . ?
C84 H84 0.9500 . ?
C86 H86 0.9500 . ?
C88 H88 0.9500 . ?
C88 C92 1.369(12) . ?
C88 C11 1.394(12) . ?
C90 H90 0.9500 . ?
C90 C71 1.389(12) . ?
C92 C67 1.383(11) . ?
C23 H23 1.0000 . ?
C23 C69 1.543(9) . ?
C47 H47 1.0000 . ?
C3 H3 0.9500 . ?
C3 C17 1.361(13) . ?
C49 H49 0.9500 . ?
C49 C39 1.405(11) . ?
C25 H25 0.9500 . ?
C25 C55 1.411(10) . ?
C25 C69 1.379(11) . ?
C51 H51 0.9500 . ?
C13 H13 0.9500 . ?
C13 C33 1.388(11) . ?
C53 H53 0.9500 . ?
C53 C81 1.390(11) . ?
C27 H27 0.9500 . ?
C27 C71 1.362(12) . ?
C55 H55 0.9500 . ?
C55 C2 1.352(13) . ?
C7 C65 1.389(11) . ?
C7 C73 1.531(9) . ?
C7 C77 1.381(12) . ?
C57 H57 0.9500 . ?
C57 C33 1.389(14) . ?
C57 C93 1.383(14) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C59 H59 0.9500 . ?
C59 C17 1.372(14) . ?
C15 C79 1.369(10) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C63 H63 0.9500 . ?
C2 H2 0.9500 . ?
C2 C19 1.380(14) . ?
C65 H65 0.9500 . ?
C65 C37 1.394(12) . ?
C33 H33 0.9500 . ?
O7 H7 0.8400 . ?
O7 C41 1.456(15) . ?
C67 H67 0.9500 . ?
C67 C35 1.369(12) . ?
C17 H17 0.9500 . ?
C69 C75 1.406(10) . ?
C35 H35 0.9500 . ?
C35 C85 1.374(16) . ?
C71 H71 0.9500 . ?
C93 H93 0.9500 . ?
C73 H73 1.0000 . ?
C37 H37 0.9500 . ?
C37 C89 1.386(15) . ?
C75 H75 0.9500 . ?
C75 C19 1.382(11) . ?
C19 H19 0.9500 . ?
C77 H77 0.9500 . ?
C77 C43 1.384(12) . ?
C39 H39 0.9500 . ?
C39 C21 1.389(13) . ?
C79 H79 0.9500 . ?
C79 C81 1.366(11) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C81 H81 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C83 H83 0.9500 . ?
C83 C21 1.373(14) . ?
C21 H21 0.9500 . ?
C85 H85 0.9500 . ?
C85 C11 1.404(16) . ?
C43 H43 0.9500 . ?
C43 C89 1.417(15) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C11 H11 0.9500 . ?
C89 H89 0.9500 . ?
O2 H2A 0.8400 . ?
O2 C91 1.440(13) . ?
O45 H45 0.8401 . ?
O45 C9 1.4107 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
O5 H5D 0.8700 . ?
O5 H5E 0.8697 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Y1 Cl1 148.22(6) . . ?
Cl2 Y1 N8 82.37(12) . . ?
Cl2 Y1 N11 80.20(13) . . ?
O4 Y1 Cl1 72.11(13) . . ?
O4 Y1 Cl2 139.47(13) . . ?
O4 Y1 N8 69.73(16) . . ?
O4 Y1 N11 126.21(17) . . ?
O4 Y1 N10 80.47(17) . . ?
O4 Y1 N7 94.48(18) . . ?
O4 Y1 N12 144.27(17) . . ?
O4 Y1 N9 69.60(18) . . ?
N8 Y1 Cl1 121.65(13) . . ?
N8 Y1 N11 162.45(17) . . ?
N11 Y1 Cl1 73.96(13) . . ?
N10 Y1 Cl1 92.21(13) . . ?
N10 Y1 Cl2 90.87(13) . . ?
N10 Y1 N8 122.11(16) . . ?
N10 Y1 N11 60.48(16) . . ?
N10 Y1 N7 172.97(18) . . ?
N10 Y1 N12 120.45(16) . . ?
N10 Y1 N9 62.34(17) . . ?
N7 Y1 Cl1 81.53(13) . . ?
N7 Y1 Cl2 96.14(13) . . ?
N7 Y1 N8 59.73(17) . . ?
N7 Y1 N11 120.15(17) . . ?
N7 Y1 N12 61.53(17) . . ?
N7 Y1 N9 120.59(17) . . ?
N12 Y1 Cl1 78.06(13) . . ?
N12 Y1 Cl2 73.18(13) . . ?
N12 Y1 N8 112.21(16) . . ?
N12 Y1 N11 60.37(16) . . ?
N9 Y1 Cl1 136.70(13) . . ?
N9 Y1 Cl2 71.32(13) . . ?
N9 Y1 N8 61.08(17) . . ?
N9 Y1 N11 114.46(18) . . ?
N9 Y1 N12 144.45(18) . . ?
Cl3 Y2 N6 82.81(15) . . ?
Cl4 Y2 Cl3 146.31(6) . . ?
Cl4 Y2 N6 120.10(14) . . ?
O6 Y2 Cl3 138.57(13) . . ?
O6 Y2 Cl4 75.12(13) . . ?
O6 Y2 N6 68.18(18) . . ?
O6 Y2 N5 69.54(18) . . ?
O6 Y2 N1 96.93(17) . . ?
O6 Y2 N2 146.72(18) . . ?
O6 Y2 N4 75.49(18) . . ?
O6 Y2 N3 125.34(18) . . ?
N5 Y2 Cl3 70.59(14) . . ?
N5 Y2 Cl4 140.87(14) . . ?
N5 Y2 N6 60.52(17) . . ?
N5 Y2 N3 110.60(17) . . ?
N1 Y2 Cl3 92.78(14) . . ?
N1 Y2 Cl4 80.69(14) . . ?
N1 Y2 N6 59.61(17) . . ?
N1 Y2 N5 119.25(17) . . ?
N1 Y2 N2 62.43(18) . . ?
N1 Y2 N3 123.42(18) . . ?
N2 Y2 Cl3 71.90(13) . . ?
N2 Y2 Cl4 75.86(13) . . ?
N2 Y2 N6 114.43(18) . . ?
N2 Y2 N5 142.49(18) . . ?
N2 Y2 N3 61.93(18) . . ?
N4 Y2 Cl3 95.31(14) . . ?
N4 Y2 Cl4 93.72(14) . . ?
N4 Y2 N6 119.26(18) . . ?
N4 Y2 N5 61.87(18) . . ?
N4 Y2 N1 171.61(18) . . ?
N4 Y2 N2 122.45(19) . . ?
N4 Y2 N3 60.58(18) . . ?
N3 Y2 Cl3 79.50(13) . . ?
N3 Y2 Cl4 76.93(13) . . ?
N3 Y2 N6 162.15(18) . . ?
Y1 O4 H4 127.5 . . ?
C40 N8 Y1 122.8(4) . . ?
C64 N8 Y1 120.8(4) . . ?
C64 N8 C40 116.3(5) . . ?
C14 N11 Y1 121.0(4) . . ?
C14 N11 C47 116.5(5) . . ?
C47 N11 Y1 122.3(4) . . ?
C32 N10 Y1 122.1(4) . . ?
C32 N10 C50 120.0(5) . . ?
C50 N10 Y1 117.8(4) . . ?
Y2 O6 H6 119(6) . . ?
C61 O6 Y2 130.8(5) . . ?
C61 O6 H6 105(6) . . ?
C54 N6 Y2 118.7(5) . . ?
C54 N6 C68 116.6(6) . . ?
C68 N6 Y2 122.9(4) . . ?
C20 N5 Y2 121.2(4) . . ?
C20 N5 C52 118.0(6) . . ?
C52 N5 Y2 119.1(4) . . ?
C48 N1 Y2 122.0(4) . . ?
C48 N1 C23 120.7(6) . . ?
C23 N1 Y2 117.3(4) . . ?
C4 N7 Y1 122.8(4) . . ?
C4 N7 C26 119.5(6) . . ?
C26 N7 Y1 117.4(4) . . ?
C1 N12 Y1 119.7(4) . . ?
C8 N12 Y1 121.6(4) . . ?
C8 N12 C1 117.7(5) . . ?
N12 C1 C4 115.3(6) . . ?
N12 C1 C44 123.4(6) . . ?
C44 C1 C4 121.2(6) . . ?
C16 N9 Y1 119.7(4) . . ?
C72 N9 Y1 121.9(4) . . ?
C72 N9 C16 117.7(6) . . ?
N7 C4 C1 118.8(6) . . ?
N7 C4 H4A 120.6 . . ?
C1 C4 H4A 120.6 . . ?
C36 N2 Y2 122.3(5) . . ?
C36 N2 C15 115.9(6) . . ?
C15 N2 Y2 121.5(5) . . ?
C38 C6 C26 117.7(6) . . ?
C13 C6 C26 123.3(7) . . ?
C13 C6 C38 118.6(7) . . ?
C5 O10 H10A 109.1 . . ?
C22 N4 Y2 122.9(5) . . ?
C22 N4 C73 120.7(6) . . ?
C73 N4 Y2 114.6(4) . . ?
C28 N3 Y2 120.9(5) . . ?
C28 N3 C60 117.1(6) . . ?
C60 N3 Y2 122.0(4) . . ?
N12 C8 C14 114.3(6) . . ?
N12 C8 C78 124.4(6) . . ?
C78 C8 C14 121.2(6) . . ?
C12 C10 H10 120.1 . . ?
C12 C10 C3 119.8(8) . . ?
C3 C10 H10 120.1 . . ?
C10 C12 C74 118.9(7) . . ?
C10 C12 C47 120.7(6) . . ?
C74 C12 C47 120.3(7) . . ?
N11 C14 C8 120.0(6) . . ?
N11 C14 H14 120.0 . . ?
C8 C14 H14 120.0 . . ?
N9 C16 C32 114.6(6) . . ?
N9 C16 C84 122.5(6) . . ?
C84 C16 C32 122.9(6) . . ?
C31 O11 H11A 109.5 . . ?
C46 C18 C60 121.1(7) . . ?
C46 C18 C49 119.4(7) . . ?
C49 C18 C60 119.5(6) . . ?
N5 C20 C34 122.9(7) . . ?
N5 C20 C54 114.9(6) . . ?
C34 C20 C54 122.3(6) . . ?
N4 C22 H22 121.2 . . ?
N4 C22 C52 117.6(6) . . ?
C52 C22 H22 121.2 . . ?
C42 C24 H24 119.2 . . ?
C27 C24 H24 119.2 . . ?
C27 C24 C42 121.7(7) . . ?
N7 C26 C6 114.4(5) . . ?
N7 C26 H26 107.0 . . ?
N7 C26 C40 105.8(5) . . ?
C6 C26 H26 107.0 . . ?
C6 C26 C40 115.1(6) . . ?
C40 C26 H26 107.0 . . ?
N3 C28 H28 120.4 . . ?
N3 C28 C36 119.2(7) . . ?
C36 C28 H28 120.4 . . ?
C56 C30 C40 120.4(6) . . ?
C56 C30 C58 119.5(6) . . ?
C58 C30 C40 119.9(6) . . ?
C87 O3 H3A 109.5 . . ?
N10 C32 C16 119.8(6) . . ?
N10 C32 H32 120.1 . . ?
C16 C32 H32 120.1 . . ?
C20 C34 H34 120.5 . . ?
C62 C34 C20 118.9(7) . . ?
C62 C34 H34 120.5 . . ?
N2 C36 C28 114.7(6) . . ?
N2 C36 C53 124.4(7) . . ?
C53 C36 C28 120.9(7) . . ?
C6 C38 H38 119.4 . . ?
C93 C38 C6 121.3(8) . . ?
C93 C38 H38 119.4 . . ?
N8 C40 C26 106.2(5) . . ?
N8 C40 C30 112.3(5) . . ?
N8 C40 H40 108.9 . . ?
C26 C40 C30 111.6(5) . . ?
C26 C40 H40 108.9 . . ?
C30 C40 H40 108.9 . . ?
C24 C42 C50 120.5(6) . . ?
C24 C42 C80 117.1(6) . . ?
C80 C42 C50 122.4(6) . . ?
C1 C44 H44 121.0 . . ?
C1 C44 C76 118.1(6) . . ?
C76 C44 H44 121.0 . . ?
C18 C46 H46 119.3 . . ?
C18 C46 C83 121.4(8) . . ?
C83 C46 H46 119.3 . . ?
N1 C48 H48 120.1 . . ?
N1 C48 C15 119.7(6) . . ?
C15 C48 H48 120.1 . . ?
N10 C50 C42 115.7(5) . . ?
N10 C50 H50 106.9 . . ?
N10 C50 C47 106.1(5) . . ?
C42 C50 H50 106.9 . . ?
C42 C50 C47 113.8(6) . . ?
C47 C50 H50 106.9 . . ?
N5 C52 C22 115.2(6) . . ?
N5 C52 C86 122.9(7) . . ?
C86 C52 C22 121.9(7) . . ?
N6 C54 C20 119.4(6) . . ?
N6 C54 H54 120.3 . . ?
C20 C54 H54 120.3 . . ?
C30 C56 H56 119.7 . . ?
C51 C56 C30 120.7(7) . . ?
C51 C56 H56 119.7 . . ?
C30 C58 H58 120.2 . . ?
C66 C58 C30 119.5(7) . . ?
C66 C58 H58 120.2 . . ?
N3 C60 C18 114.1(6) . . ?
N3 C60 H60 108.0 . . ?
N3 C60 C73 106.6(5) . . ?
C18 C60 H60 108.0 . . ?
C73 C60 C18 112.0(6) . . ?
C73 C60 H60 108.0 . . ?
C34 C62 H62 120.1 . . ?
C34 C62 C86 119.9(7) . . ?
C86 C62 H62 120.1 . . ?
N8 C64 H64 120.8 . . ?
N8 C64 C72 118.4(6) . . ?
C72 C64 H64 120.8 . . ?
C58 C66 H66 120.0 . . ?
C58 C66 C82 120.0(8) . . ?
C82 C66 H66 120.0 . . ?
N6 C68 H68 108.9 . . ?
N6 C68 C92 111.5(5) . . ?
N6 C68 C23 107.3(5) . . ?
C92 C68 H68 108.9 . . ?
C23 C68 H68 108.9 . . ?
C23 C68 C92 111.2(6) . . ?
C84 C70 H70 120.7 . . ?
C84 C70 C63 118.6(7) . . ?
C63 C70 H70 120.7 . . ?
N9 C72 C64 116.1(6) . . ?
N9 C72 C63 123.3(6) . . ?
C63 C72 C64 120.6(6) . . ?
C12 C74 H74 120.2 . . ?
C59 C74 C12 119.6(8) . . ?
C59 C74 H74 120.2 . . ?
C44 C76 H76 120.3 . . ?
C78 C76 C44 119.3(6) . . ?
C78 C76 H76 120.3 . . ?
C8 C78 C76 117.1(6) . . ?
C42 C80 H80 119.2 . . ?
C90 C80 C42 121.5(7) . . ?
C90 C80 H80 119.2 . . ?
C66 C82 H82 120.0 . . ?
C51 C82 C66 119.9(7) . . ?
C51 C82 H82 120.0 . . ?
C16 C84 H84 119.9 . . ?
C70 C84 C16 120.3(7) . . ?
C70 C84 H84 119.9 . . ?
C52 C86 H86 121.3 . . ?
C62 C86 C52 117.3(7) . . ?
C62 C86 H86 121.3 . . ?
C92 C88 H88 119.0 . . ?
C92 C88 C11 121.9(9) . . ?
C11 C88 H88 119.0 . . ?
C80 C90 H90 120.3 . . ?
C80 C90 C71 119.5(8) . . ?
C71 C90 H90 120.3 . . ?
C88 C92 C68 120.7(7) . . ?
C88 C92 C67 119.0(8) . . ?
C67 C92 C68 120.3(8) . . ?
N1 C23 C68 107.8(5) . . ?
N1 C23 H23 107.1 . . ?
N1 C23 C69 114.3(6) . . ?
C68 C23 H23 107.1 . . ?
C68 C23 C69 113.1(6) . . ?
C69 C23 H23 107.1 . . ?
N11 C47 C12 112.0(5) . . ?
N11 C47 C50 107.8(5) . . ?
N11 C47 H47 108.1 . . ?
C12 C47 C50 112.4(5) . . ?
C12 C47 H47 108.1 . . ?
C50 C47 H47 108.1 . . ?
C10 C3 H3 119.9 . . ?
C17 C3 C10 120.2(9) . . ?
C17 C3 H3 119.9 . . ?
C18 C49 H49 120.1 . . ?
C18 C49 C39 119.8(8) . . ?
C39 C49 H49 120.1 . . ?
C55 C25 H25 119.9 . . ?
C69 C25 H25 119.9 . . ?
C69 C25 C55 120.1(8) . . ?
C56 C51 H51 119.8 . . ?
C82 C51 C56 120.3(7) . . ?
C82 C51 H51 119.8 . . ?
C6 C13 H13 119.7 . . ?
C6 C13 C33 120.5(8) . . ?
C33 C13 H13 119.7 . . ?
C36 C53 H53 120.9 . . ?
C36 C53 C81 118.2(7) . . ?
C81 C53 H53 120.9 . . ?
C24 C27 H27 120.0 . . ?
C71 C27 C24 120.0(7) . . ?
C71 C27 H27 120.0 . . ?
C25 C55 H55 119.9 . . ?
C2 C55 C25 120.3(8) . . ?
C2 C55 H55 119.9 . . ?
C65 C7 C73 122.4(7) . . ?
C77 C7 C65 119.0(7) . . ?
C77 C7 C73 118.6(7) . . ?
C33 C57 H57 119.8 . . ?
C93 C57 H57 119.8 . . ?
C93 C57 C33 120.5(8) . . ?
O8 C29 H29A 109.5 . . ?
O8 C29 H29B 109.5 . . ?
O8 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C74 C59 H59 119.5 . . ?
C17 C59 C74 120.9(8) . . ?
C17 C59 H59 119.5 . . ?
N2 C15 C48 113.6(6) . . ?
N2 C15 C79 123.3(7) . . ?
C79 C15 C48 123.1(7) . . ?
O6 C61 H61A 109.5 . . ?
O6 C61 H61B 109.5 . . ?
O6 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O11 C31 H31A 109.5 . . ?
O11 C31 H31B 109.5 . . ?
O11 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C70 C63 H63 121.2 . . ?
C72 C63 C70 117.5(6) . . ?
C72 C63 H63 121.2 . . ?
C55 C2 H2 120.0 . . ?
C55 C2 C19 120.0(8) . . ?
C19 C2 H2 120.0 . . ?
C7 C65 H65 120.0 . . ?
C7 C65 C37 120.0(9) . . ?
C37 C65 H65 120.0 . . ?
C13 C33 C57 119.8(9) . . ?
C13 C33 H33 120.1 . . ?
C57 C33 H33 120.1 . . ?
C41 O7 H7 109.5 . . ?
C92 C67 H67 119.4 . . ?
C35 C67 C92 121.2(9) . . ?
C35 C67 H67 119.4 . . ?
C3 C17 C59 120.6(8) . . ?
C3 C17 H17 119.7 . . ?
C59 C17 H17 119.7 . . ?
C25 C69 C23 123.1(6) . . ?
C25 C69 C75 119.2(7) . . ?
C75 C69 C23 117.7(6) . . ?
C67 C35 H35 120.4 . . ?
C67 C35 C85 119.2(9) . . ?
C85 C35 H35 120.4 . . ?
C90 C71 H71 120.0 . . ?
C27 C71 C90 120.1(7) . . ?
C27 C71 H71 120.0 . . ?
C38 C93 C57 119.3(8) . . ?
C38 C93 H93 120.3 . . ?
C57 C93 H93 120.3 . . ?
N4 C73 C60 104.7(5) . . ?
N4 C73 C7 113.5(5) . . ?
N4 C73 H73 107.4 . . ?
C60 C73 C7 116.0(6) . . ?
C60 C73 H73 107.4 . . ?
C7 C73 H73 107.4 . . ?
C65 C37 H37 119.3 . . ?
C89 C37 C65 121.4(9) . . ?
C89 C37 H37 119.3 . . ?
C69 C75 H75 120.4 . . ?
C19 C75 C69 119.1(8) . . ?
C19 C75 H75 120.4 . . ?
C2 C19 C75 121.3(8) . . ?
C2 C19 H19 119.4 . . ?
C75 C19 H19 119.4 . . ?
C7 C77 H77 119.1 . . ?
C7 C77 C43 121.8(9) . . ?
C43 C77 H77 119.1 . . ?
C49 C39 H39 120.0 . . ?
C21 C39 C49 120.1(9) . . ?
C21 C39 H39 120.0 . . ?
C15 C79 H79 119.9 . . ?
C81 C79 C15 120.2(7) . . ?
C81 C79 H79 119.9 . . ?
O10 C5 H5A 109.5 . . ?
O10 C5 H5B 109.5 . . ?
O10 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C53 C81 H81 121.1 . . ?
C79 C81 C53 117.9(7) . . ?
C79 C81 H81 121.1 . . ?
O7 C41 H41A 109.5 . . ?
O7 C41 H41B 109.5 . . ?
O7 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C46 C83 H83 120.3 . . ?
C21 C83 C46 119.3(8) . . ?
C21 C83 H83 120.3 . . ?
C39 C21 H21 120.0 . . ?
C83 C21 C39 120.0(8) . . ?
C83 C21 H21 120.0 . . ?
C35 C85 H85 119.2 . . ?
C35 C85 C11 121.6(9) . . ?
C11 C85 H85 119.2 . . ?
C77 C43 H43 120.2 . . ?
C77 C43 C89 119.5(10) . . ?
C89 C43 H43 120.2 . . ?
O3 C87 H87A 109.5 . . ?
O3 C87 H87B 109.5 . . ?
O3 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C88 C11 C85 117.0(10) . . ?
C88 C11 H11 121.5 . . ?
C85 C11 H11 121.5 . . ?
C37 C89 C43 118.2(9) . . ?
C37 C89 H89 120.9 . . ?
C43 C89 H89 120.9 . . ?
C91 O2 H2A 109.1 . . ?
C9 O45 H45 109.5 . . ?
O2 C91 H91A 109.5 . . ?
O2 C91 H91B 109.5 . . ?
O2 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O45 C9 H9A 109.5 . . ?
O45 C9 H9B 109.5 . . ?
O45 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H5D O5 H5E 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
Y1 N8 C40 C26 15.2(6) . . . . ?
Y1 N8 C40 C30 137.4(4) . . . . ?
Y1 N8 C64 C72 -5.6(8) . . . . ?
Y1 N11 C14 C8 -7.1(10) . . . . ?
Y1 N11 C47 C12 137.6(5) . . . . ?
Y1 N11 C47 C50 13.4(7) . . . . ?
Y1 N10 C32 C16 4.2(8) . . . . ?
Y1 N10 C50 C42 -173.0(4) . . . . ?
Y1 N10 C50 C47 59.7(6) . . . . ?
Y1 N7 C4 C1 7.6(8) . . . . ?
Y1 N7 C26 C6 -169.7(4) . . . . ?
Y1 N7 C26 C40 62.6(6) . . . . ?
Y1 N12 C1 C4 -13.6(7) . . . . ?
Y1 N12 C1 C44 167.7(5) . . . . ?
Y1 N12 C8 C14 17.6(8) . . . . ?
Y1 N12 C8 C78 -166.7(6) . . . . ?
Y1 N9 C16 C32 -12.9(7) . . . . ?
Y1 N9 C16 C84 169.0(5) . . . . ?
Y1 N9 C72 C64 14.0(8) . . . . ?
Y1 N9 C72 C63 -167.7(5) . . . . ?
Y2 N6 C54 C20 -18.1(9) . . . . ?
Y2 N6 C68 C92 131.9(5) . . . . ?
Y2 N6 C68 C23 9.9(7) . . . . ?
Y2 N5 C20 C34 -162.2(5) . . . . ?
Y2 N5 C20 C54 18.9(8) . . . . ?
Y2 N5 C52 C22 -17.3(8) . . . . ?
Y2 N5 C52 C86 161.0(6) . . . . ?
Y2 N1 C48 C15 2.2(9) . . . . ?
Y2 N1 C23 C68 59.8(6) . . . . ?
Y2 N1 C23 C69 -173.6(4) . . . . ?
Y2 N2 C36 C28 10.4(8) . . . . ?
Y2 N2 C36 C53 -171.9(6) . . . . ?
Y2 N2 C15 C48 -10.1(8) . . . . ?
Y2 N2 C15 C79 172.2(6) . . . . ?
Y2 N4 C22 C52 11.5(9) . . . . ?
Y2 N4 C73 C60 64.7(6) . . . . ?
Y2 N4 C73 C7 -167.8(5) . . . . ?
Y2 N3 C28 C36 -3.4(9) . . . . ?
Y2 N3 C60 C18 142.3(5) . . . . ?
Y2 N3 C60 C73 18.2(7) . . . . ?
N8 C64 C72 N9 -5.2(9) . . . . ?
N8 C64 C72 C63 176.5(6) . . . . ?
N10 C50 C47 N11 -42.6(7) . . . . ?
N10 C50 C47 C12 -166.6(5) . . . . ?
N6 C68 C92 C88 -64.0(9) . . . . ?
N6 C68 C92 C67 116.9(7) . . . . ?
N6 C68 C23 N1 -40.7(7) . . . . ?
N6 C68 C23 C69 -168.0(6) . . . . ?
N5 C20 C34 C62 -0.2(11) . . . . ?
N5 C20 C54 N6 0.2(10) . . . . ?
N5 C52 C86 C62 3.1(11) . . . . ?
N1 C48 C15 N2 5.2(10) . . . . ?
N1 C48 C15 C79 -177.1(7) . . . . ?
N1 C23 C69 C25 -90.2(8) . . . . ?
N1 C23 C69 C75 89.7(8) . . . . ?
N7 C26 C40 N8 -45.2(6) . . . . ?
N7 C26 C40 C30 -167.9(5) . . . . ?
N12 C1 C4 N7 4.3(9) . . . . ?
N12 C1 C44 C76 -0.7(11) . . . . ?
N12 C8 C14 N11 -6.7(11) . . . . ?
N12 C8 C78 C76 -0.7(12) . . . . ?
C1 N12 C8 C14 -174.1(6) . . . . ?
C1 N12 C8 C78 1.5(11) . . . . ?
C1 C44 C76 C78 1.5(11) . . . . ?
N9 C16 C32 N10 5.9(9) . . . . ?
N9 C16 C84 C70 -0.3(11) . . . . ?
N9 C72 C63 C70 -1.8(10) . . . . ?
C4 N7 C26 C6 16.6(9) . . . . ?
C4 N7 C26 C40 -111.1(6) . . . . ?
C4 C1 C44 C76 -179.3(7) . . . . ?
N2 C36 C53 C81 0.3(12) . . . . ?
N2 C15 C79 C81 -0.8(13) . . . . ?
C6 C26 C40 N8 -172.5(5) . . . . ?
C6 C26 C40 C30 64.8(7) . . . . ?
C6 C38 C93 C57 -2.4(12) . . . . ?
C6 C13 C33 C57 0.7(12) . . . . ?
N4 C22 C52 N5 4.2(10) . . . . ?
N4 C22 C52 C86 -174.1(7) . . . . ?
N3 C28 C36 N2 -4.4(10) . . . . ?
N3 C28 C36 C53 177.8(7) . . . . ?
N3 C60 C73 N4 -49.3(6) . . . . ?
N3 C60 C73 C7 -175.2(6) . . . . ?
C8 N12 C1 C4 177.9(6) . . . . ?
C8 N12 C1 C44 -0.8(10) . . . . ?
C10 C12 C74 C59 -0.3(11) . . . . ?
C10 C12 C47 N11 -71.3(8) . . . . ?
C10 C12 C47 C50 50.3(8) . . . . ?
C10 C3 C17 C59 1.5(14) . . . . ?
C12 C10 C3 C17 -1.4(12) . . . . ?
C12 C74 C59 C17 0.3(13) . . . . ?
C14 N11 C47 C12 -48.9(8) . . . . ?
C14 N11 C47 C50 -173.1(6) . . . . ?
C14 C8 C78 C76 174.7(7) . . . . ?
C16 N9 C72 C64 -175.3(6) . . . . ?
C16 N9 C72 C63 2.9(10) . . . . ?
C18 C46 C83 C21 1.1(13) . . . . ?
C18 C60 C73 N4 -174.7(6) . . . . ?
C18 C60 C73 C7 59.4(8) . . . . ?
C18 C49 C39 C21 -1.1(12) . . . . ?
C20 N5 C52 C22 177.3(6) . . . . ?
C20 N5 C52 C86 -4.4(11) . . . . ?
C20 C34 C62 C86 -1.2(11) . . . . ?
C22 N4 C73 C60 -100.1(7) . . . . ?
C22 N4 C73 C7 27.3(10) . . . . ?
C22 C52 C86 C62 -178.7(7) . . . . ?
C24 C42 C50 N10 91.4(8) . . . . ?
C24 C42 C50 C47 -145.3(6) . . . . ?
C24 C42 C80 C90 -2.4(11) . . . . ?
C24 C27 C71 C90 2.5(12) . . . . ?
C26 N7 C4 C1 -179.0(6) . . . . ?
C26 C6 C38 C93 -169.7(7) . . . . ?
C26 C6 C13 C33 170.1(7) . . . . ?
C28 N3 C60 C18 -36.3(9) . . . . ?
C28 N3 C60 C73 -160.4(6) . . . . ?
C28 C36 C53 C81 177.8(8) . . . . ?
C30 C56 C51 C82 -1.5(12) . . . . ?
C30 C58 C66 C82 2.4(11) . . . . ?
C32 N10 C50 C42 10.0(9) . . . . ?
C32 N10 C50 C47 -117.3(6) . . . . ?
C32 C16 C84 C70 -178.2(7) . . . . ?
C34 C20 C54 N6 -178.7(7) . . . . ?
C34 C62 C86 C52 -0.2(11) . . . . ?
C36 N2 C15 C48 175.5(6) . . . . ?
C36 N2 C15 C79 -2.1(11) . . . . ?
C36 C53 C81 C79 -3.2(13) . . . . ?
C38 C6 C26 N7 90.0(7) . . . . ?
C38 C6 C26 C40 -147.2(6) . . . . ?
C38 C6 C13 C33 -2.0(11) . . . . ?
C40 N8 C64 C72 177.7(5) . . . . ?
C40 C30 C56 C51 176.5(7) . . . . ?
C40 C30 C58 C66 -177.0(6) . . . . ?
C42 C24 C27 C71 -1.8(12) . . . . ?
C42 C50 C47 N11 -171.0(5) . . . . ?
C42 C50 C47 C12 65.1(8) . . . . ?
C42 C80 C90 C71 3.1(12) . . . . ?
C44 C1 C4 N7 -177.0(6) . . . . ?
C44 C76 C78 C8 -0.8(11) . . . . ?
C46 C18 C60 N3 122.1(7) . . . . ?
C46 C18 C60 C73 -116.7(8) . . . . ?
C46 C18 C49 C39 2.5(11) . . . . ?
C46 C83 C21 C39 0.4(13) . . . . ?
C48 N1 C23 C68 -121.4(7) . . . . ?
C48 N1 C23 C69 5.2(9) . . . . ?
C48 C15 C79 C81 -178.2(8) . . . . ?
C50 N10 C32 C16 -178.9(6) . . . . ?
C50 C42 C80 C90 177.4(7) . . . . ?
C52 N5 C20 C34 2.9(10) . . . . ?
C52 N5 C20 C54 -176.0(6) . . . . ?
C54 N6 C68 C92 -63.7(9) . . . . ?
C54 N6 C68 C23 174.3(7) . . . . ?
C54 C20 C34 C62 178.6(7) . . . . ?
C56 C30 C40 N8 128.5(7) . . . . ?
C56 C30 C40 C26 -112.4(7) . . . . ?
C56 C30 C58 C66 -1.8(11) . . . . ?
C58 C30 C40 N8 -56.4(8) . . . . ?
C58 C30 C40 C26 62.7(8) . . . . ?
C58 C30 C56 C51 1.3(11) . . . . ?
C58 C66 C82 C51 -2.6(12) . . . . ?
C60 N3 C28 C36 175.2(6) . . . . ?
C60 C18 C46 C83 177.8(7) . . . . ?
C60 C18 C49 C39 -177.9(7) . . . . ?
C64 N8 C40 C26 -168.2(6) . . . . ?
C64 N8 C40 C30 -46.0(8) . . . . ?
C64 C72 C63 C70 176.3(6) . . . . ?
C66 C82 C51 C56 2.1(13) . . . . ?
C68 N6 C54 C20 176.8(6) . . . . ?
C68 C92 C67 C35 -178.7(7) . . . . ?
C68 C23 C69 C25 33.6(10) . . . . ?
C68 C23 C69 C75 -146.5(7) . . . . ?
C72 N9 C16 C32 176.2(6) . . . . ?
C72 N9 C16 C84 -1.8(10) . . . . ?
C74 C12 C47 N11 105.8(7) . . . . ?
C74 C12 C47 C50 -132.6(7) . . . . ?
C74 C59 C17 C3 -0.9(14) . . . . ?
C78 C8 C14 N11 177.5(7) . . . . ?
C80 C42 C50 N10 -88.4(8) . . . . ?
C80 C42 C50 C47 34.9(9) . . . . ?
C80 C90 C71 C27 -3.1(12) . . . . ?
C84 C16 C32 N10 -176.0(7) . . . . ?
C84 C70 C63 C72 -0.4(11) . . . . ?
C88 C92 C67 C35 2.2(12) . . . . ?
C92 C68 C23 N1 -162.9(5) . . . . ?
C92 C68 C23 C69 69.8(7) . . . . ?
C92 C88 C11 C85 0.1(15) . . . . ?
C92 C67 C35 C85 -2.3(13) . . . . ?
C23 N1 C48 C15 -176.6(6) . . . . ?
C23 C68 C92 C88 55.7(9) . . . . ?
C23 C68 C92 C67 -123.4(7) . . . . ?
C23 C69 C75 C19 -179.7(8) . . . . ?
C47 N11 C14 C8 179.3(6) . . . . ?
C47 C12 C74 C59 -177.4(7) . . . . ?
C3 C10 C12 C74 0.8(11) . . . . ?
C3 C10 C12 C47 177.9(7) . . . . ?
C49 C18 C46 C83 -2.6(12) . . . . ?
C49 C18 C60 N3 -57.5(9) . . . . ?
C49 C18 C60 C73 63.7(8) . . . . ?
C49 C39 C21 C83 -0.4(13) . . . . ?
C25 C55 C2 C19 0.3(14) . . . . ?
C25 C69 C75 C19 0.1(12) . . . . ?
C13 C6 C26 N7 -82.3(8) . . . . ?
C13 C6 C26 C40 40.5(9) . . . . ?
C13 C6 C38 C93 3.0(11) . . . . ?
C27 C24 C42 C50 -178.1(7) . . . . ?
C27 C24 C42 C80 1.8(11) . . . . ?
C55 C25 C69 C23 -179.6(7) . . . . ?
C55 C25 C69 C75 0.6(11) . . . . ?
C55 C2 C19 C75 0.4(15) . . . . ?
C7 C65 C37 C89 -1.9(13) . . . . ?
C7 C77 C43 C89 1.5(15) . . . . ?
C15 N2 C36 C28 -175.3(6) . . . . ?
C15 N2 C36 C53 2.4(11) . . . . ?
C15 C79 C81 C53 3.5(13) . . . . ?
C63 C70 C84 C16 1.4(11) . . . . ?
C65 C7 C73 N4 -79.7(9) . . . . ?
C65 C7 C73 C60 41.6(10) . . . . ?
C65 C7 C77 C43 0.7(13) . . . . ?
C65 C37 C89 C43 3.9(15) . . . . ?
C33 C57 C93 C38 1.0(13) . . . . ?
C67 C35 C85 C11 1.2(16) . . . . ?
C69 C25 C55 C2 -0.8(13) . . . . ?
C69 C75 C19 C2 -0.6(14) . . . . ?
C35 C85 C11 C88 -0.2(16) . . . . ?
C93 C57 C33 C13 -0.1(13) . . . . ?
C73 N4 C22 C52 175.1(6) . . . . ?
C73 C7 C65 C37 177.1(7) . . . . ?
C73 C7 C77 C43 -177.0(8) . . . . ?
C77 C7 C65 C37 -0.5(12) . . . . ?
C77 C7 C73 N4 97.9(9) . . . . ?
C77 C7 C73 C60 -140.9(8) . . . . ?
C77 C43 C89 C37 -3.7(15) . . . . ?
C11 C88 C92 C68 179.8(8) . . . . ?
C11 C88 C92 C67 -1.2(13) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 68 electrons were 
found in a volume of 368Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
2[CH3OH] per Formula Unit 
which account for 72 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.066 -0.128 0.782 23.3 0.5 ?
2 -0.066 0.372 0.218 23.3 0.0 ?
3 0.231 0.151 0.195 148.8 32.3 '2 CH3OH'
4 0.438 0.376 0.728 12.4 0.6 ?
5 0.562 0.876 0.272 12.4 0.6 ?
6 0.769 0.651 0.805 148.8 32.4 '2 CH3OH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_GdS
_database_code_depnum_ccdc_archive 'CCDC 2313872'
loop_
_audit_author_name
_audit_author_address
'Yuxin Tang'
;Jilin University
China
;
_audit_update_record             
;
2024-01-28 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;
_audit_creation_date             2024-01-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        S-Gd
_chemical_formula_moiety         
'C42 H36 Cl2 Gd N6 O, C43 H38 Cl2 Gd N6 O, 2(Cl), 7(C H4 O), H2 O, 1[CH3OH], 1[H2O]'
_chemical_formula_sum            'C93 H110 Cl6 Gd2 N12 O12'
_chemical_formula_weight         2115.12
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   18.1673(4)
_cell_length_b                   10.6796(2)
_cell_length_c                   25.5480(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.6180(10)
_cell_angle_gamma                90
_cell_volume                     4855.25(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9764
_cell_measurement_temperature    180.0
_cell_measurement_theta_max      25.044
_cell_measurement_theta_min      2.579
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.583
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0825 before and 0.0624 after correction.
The Ratio of minimum to maximum transmission is 0.8561.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2156
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            47035
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.071
_diffrn_reflns_theta_min         2.073
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.989
_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_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.879
_reflns_Friedel_fraction_full    0.958
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                16333
_reflns_number_total             16953
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.482
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 
;
 Flack x determined using 7355 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.001(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1106
_refine_ls_number_reflns         16953
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.048
_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)+(0.0293P)²+6.7104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0763
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O8-C91
 1.33 with sigma of 0.02
 O1-H1
 0.87 with sigma of 0.01
 H2A-Gd1
 2.9 with sigma of 0.02
 Gd2-H1
 3.030794 with sigma of 0.02
 C57-H1
 1.906844 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O8) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(O9)
\\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O6) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Y: Gd1(-0.21879)
5.a Everything fixed:
 O10, H10, H4A
5.b Riding coordinates:
 O6(H6A,H6B), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C)
5.c Free rotating group:
 O2(H2A,H2B)
5.d Ternary CH refined with riding coordinates:
 C18(H18), C20(H20), C26(H26), C36(H36), C46(H46), C52(H52), C82(H82), C33(H33)
5.e Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C14(H14), C22(H22), C32(H32), C38(H38), C40(H40), C42(H42),
 C50(H50), C54(H54), C56(H56), C58(H58), C60(H60), C62(H62), C68(H68), C70(H70),
  C72(H72), C74(H74), C76(H76), C78(H78), C80(H80), C84(H84), C85(H85),
 C43(H43), C45(H45), C23(H23), C47(H47), C3(H3), C49(H49), C25(H25), C51(H51),
 C13(H13), C53(H53), C55(H55), C7(H7), C29(H29), C59(H59), C15(H15), C61(H61),
 C31(H31), C63(H63), C65(H65), C67(H67), C17(H17), C69(H69), C35(H35), C71(H71),
  C9(H9), C73(H73), C37(H37), C75(H75), C19(H19), C77(H77), C39(H39), C79(H79),
 C5(H5), C81(H81), C41(H41), C83(H83), C21(H21)
5.f Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,H88B,
 H88C), C90(H90A,H90B,H90C), C93(H93A,H93B,H93C)
5.g Idealised tetrahedral OH refined as rotating group:
 O3(H3A), O5(H5A), O7(H7A), O8(H8), O9(H9A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.72975(2) -0.2188 0.42146(2) 0.01629(8) Uani 1 1 d D . . . .
Gd2 Gd 0.76954(2) 0.17238(3) 0.08699(2) 0.01945(8) Uani 1 1 d D . . . .
Cl4 Cl 0.70721(11) 0.01220(16) 0.38235(6) 0.0272(4) Uani 1 1 d . . . . .
Cl3 Cl 0.70579(10) -0.46906(15) 0.40721(7) 0.0288(4) Uani 1 1 d . . . . .
Cl2 Cl 0.77984(10) -0.07151(17) 0.11622(6) 0.0271(4) Uani 1 1 d . . . . .
Cl1 Cl 0.76919(11) 0.33660(17) 0.00796(7) 0.0348(4) Uani 1 1 d . . . . .
Cl6 Cl 1.07148(12) 0.0494(2) 0.35408(9) 0.0483(5) Uani 1 1 d . . . . .
O2 O 0.7822(3) -0.3248(5) 0.50443(16) 0.0289(10) Uani 1 1 d G . . . .
H2A H 0.7971 -0.2807 0.5333 0.043 Uiso 1 1 d DG U . . .
H2B H 0.7737 -0.3989 0.5160 0.043 Uiso 1 1 d G U . . .
N1 N 0.8025(3) 0.1575(6) 0.19051(19) 0.0208(11) Uani 1 1 d . . . . .
N4 N 0.7435(3) 0.0368(6) 0.0007(2) 0.0233(13) Uani 1 1 d . . . . .
N12 N 0.8670(3) -0.1277(5) 0.4609(2) 0.0186(11) Uani 1 1 d . . . . .
N9 N 0.5890(3) -0.2417(5) 0.3673(2) 0.0190(12) Uani 1 1 d . . . . .
N10 N 0.7036(3) -0.2401(5) 0.31633(19) 0.0206(12) Uani 1 1 d . . . . .
N8 N 0.6203(3) -0.1940(5) 0.4707(2) 0.0202(12) Uani 1 1 d . . . . .
N5 N 0.6315(3) 0.1450(5) 0.0376(2) 0.0217(12) Uani 1 1 d . . . . .
O1 O 0.7571(3) 0.3810(4) 0.12860(18) 0.0299(11) Uani 1 1 d D . . . .
H1 H 0.744(4) 0.383(3) 0.1595(16) 0.045 Uiso 1 1 d D U . . .
N6 N 0.6585(3) 0.1718(6) 0.14141(19) 0.0217(11) Uani 1 1 d . . . . .
C1 C 0.6342(3) -0.2233(7) 0.2868(2) 0.0209(12) Uani 1 1 d . . . . .
N11 N 0.8410(3) -0.2706(5) 0.3753(2) 0.0193(11) Uani 1 1 d . . . . .
C4 C 0.5734(4) -0.2331(7) 0.3166(2) 0.0230(14) Uani 1 1 d . . . . .
H4 H 0.5225 -0.2330 0.2981 0.028 Uiso 1 1 calc R U . . .
C6 C 0.8751(4) -0.0411(6) 0.4949(3) 0.0223(14) Uani 1 1 d . . . . .
H6 H 0.9230 -0.0035 0.5065 0.027 Uiso 1 1 calc R U . . .
C8 C 0.7501(4) 0.1216(6) 0.2185(3) 0.0236(14) Uani 1 1 d . . . . .
N2 N 0.9041(3) 0.2276(6) 0.1357(2) 0.0244(13) Uani 1 1 d . . . . .
C10 C 0.4956(4) -0.2693(6) 0.4877(3) 0.0226(14) Uani 1 1 d . . . . .
C12 C 0.7615(4) -0.2430(6) 0.2906(2) 0.0206(13) Uani 1 1 d . . . . .
C14 C 1.0147(4) -0.2714(8) 0.3557(3) 0.0323(17) Uani 1 1 d . . . . .
H14 H 1.0126 -0.1829 0.3591 0.039 Uiso 1 1 calc R U . . .
C16 C 0.8741(4) 0.1565(8) 0.2159(2) 0.0290(16) Uani 1 1 d . . . . .
C18 C 0.9354(3) -0.1720(6) 0.4423(3) 0.0211(13) Uani 1 1 d . . . . .
H18 H 0.9494 -0.1079 0.4175 0.025 Uiso 1 1 calc R U . . .
C20 C 0.5779(3) 0.1850(6) 0.1154(2) 0.0227(13) Uani 1 1 d . . . . .
H20 H 0.5523 0.1025 0.1169 0.027 Uiso 1 1 calc R U . . .
N3 N 0.8850(3) 0.1002(5) 0.0454(2) 0.0245(12) Uani 1 1 d . . . . .
C22 C 0.6140(4) 0.0741(7) -0.0029(3) 0.0266(14) Uani 1 1 d . . . . .
H22 H 0.5627 0.0638 -0.0195 0.032 Uiso 1 1 calc R U . . .
C24 C 0.9725(4) -0.3465(7) 0.3824(2) 0.0266(15) Uani 1 1 d . . . . .
C26 C 0.9139(3) -0.2930(6) 0.4111(2) 0.0195(13) Uani 1 1 d . . . . .
H26 H 0.9052 -0.3575 0.4375 0.023 Uiso 1 1 calc R U . . .
C28 C 0.8107(3) 0.0020(6) 0.5168(2) 0.0189(13) Uani 1 1 d . . . . .
C30 C 0.6875(4) -0.0316(6) 0.5226(2) 0.0208(14) Uani 1 1 d . . . . .
C32 C 0.7540(4) 0.1342(7) 0.5733(3) 0.0281(16) Uani 1 1 d . . . . .
H32 H 0.7563 0.2023 0.5975 0.034 Uiso 1 1 calc R U . . .
C34 C 1.0026(3) -0.1931(6) 0.4880(2) 0.0217(13) Uani 1 1 d . . . . .
C36 C 0.5239(3) -0.2512(6) 0.3939(2) 0.0190(14) Uani 1 1 d . . . . .
H36 H 0.4980 -0.1681 0.3908 0.023 Uiso 1 1 calc R U . . .
C38 C 0.6207(3) -0.1100(6) 0.5061(2) 0.0193(13) Uani 1 1 d . . . . .
H38 H 0.5780 -0.0982 0.5218 0.023 Uiso 1 1 calc R U . . .
C40 C 0.5003(4) -0.3477(7) 0.5315(3) 0.0296(15) Uani 1 1 d . . . . .
H40 H 0.5403 -0.4063 0.5395 0.035 Uiso 1 1 calc R U . . .
C42 C 0.8977(4) 0.1134(7) 0.2689(3) 0.0302(16) Uani 1 1 d . . . . .
H42 H 0.9494 0.1108 0.2853 0.036 Uiso 1 1 calc R U . . .
C44 C 0.5382(4) 0.2836(8) 0.1434(3) 0.0315(15) Uani 1 1 d . . . . .
C46 C 0.5745(4) 0.2197(7) 0.0574(3) 0.0242(14) Uani 1 1 d . . . . .
H46 H 0.5911 0.3089 0.0574 0.029 Uiso 1 1 calc R U . . .
C48 C 1.0085(4) 0.1695(7) 0.0242(3) 0.0292(14) Uani 1 1 d . . . . .
C50 C 0.9284(4) 0.1997(8) 0.1840(3) 0.0289(18) Uani 1 1 d . . . . .
H50 H 0.9804 0.2064 0.1994 0.035 Uiso 1 1 calc R U . . .
C52 C 0.5541(3) -0.2785(6) 0.4541(2) 0.0189(12) Uani 1 1 d . . . . .
H52 H 0.5733 -0.3665 0.4570 0.023 Uiso 1 1 calc R U . . .
C54 C 0.4478(4) -0.3423(8) 0.5639(3) 0.0362(17) Uani 1 1 d . . . . .
H54 H 0.4515 -0.3977 0.5933 0.043 Uiso 1 1 calc R U . . .
N7 N 0.7467(3) -0.0623(5) 0.5007(2) 0.0196(12) Uani 1 1 d . . . . .
C56 C 1.0600(4) -0.3237(10) 0.3242(3) 0.0430(19) Uani 1 1 d . . . . .
H56 H 1.0881 -0.2714 0.3054 0.052 Uiso 1 1 calc R U . . .
C58 C 1.0888(4) 0.2514(9) 0.1554(3) 0.038(2) Uani 1 1 d . . . . .
H58 H 1.0860 0.1626 0.1543 0.046 Uiso 1 1 calc R U . . .
C60 C 0.4843(4) -0.4778(8) 0.3741(3) 0.0323(17) Uani 1 1 d . . . . .
H60 H 0.5314 -0.5032 0.3948 0.039 Uiso 1 1 calc R U . . .
C62 C 0.3895(4) -0.2555(7) 0.5532(3) 0.0333(18) Uani 1 1 d . . . . .
H62 H 0.3535 -0.2510 0.5755 0.040 Uiso 1 1 calc R U . . .
C64 C 0.4668(4) -0.3502(7) 0.3685(2) 0.0231(15) Uani 1 1 d . . . . .
C66 C 0.7995(4) -0.0162(7) -0.0183(3) 0.0251(15) Uani 1 1 d . . . . .
C68 C 0.9968(4) -0.2725(6) 0.5304(3) 0.0272(14) Uani 1 1 d . . . . .
H68 H 0.9501 -0.3110 0.5319 0.033 Uiso 1 1 calc R U . . .
C70 C 0.7688(4) 0.0798(6) 0.2709(3) 0.0271(15) Uani 1 1 d . . . . .
H70 H 0.7306 0.0546 0.2893 0.033 Uiso 1 1 calc R U . . .
C72 C 0.4802(5) 0.2480(8) 0.1679(3) 0.038(2) Uani 1 1 d . . . . .
H72 H 0.4642 0.1632 0.1664 0.046 Uiso 1 1 calc R U . . .
C74 C 0.4361(4) -0.1822(7) 0.4778(3) 0.0272(16) Uani 1 1 d . . . . .
H74 H 0.4317 -0.1266 0.4483 0.033 Uiso 1 1 calc R U . . .
C76 C 1.1533(5) 0.3120(9) 0.1845(3) 0.042(2) Uani 1 1 d . . . . .
H76 H 1.1944 0.2636 0.2028 0.050 Uiso 1 1 calc R U . . .
C78 C 0.4453(5) 0.3357(10) 0.1946(3) 0.048(2) Uani 1 1 d . . . . .
H78 H 0.4056 0.3108 0.2116 0.058 Uiso 1 1 calc R U . . .
C80 C 0.9764(4) -0.4770(7) 0.3780(3) 0.0330(16) Uani 1 1 d . . . . .
H80 H 0.9484 -0.5291 0.3970 0.040 Uiso 1 1 calc R U . . .
C82 C 0.9632(4) 0.1445(6) 0.0667(3) 0.0251(14) Uani 1 1 d . . . . .
H82 H 0.9898 0.0789 0.0914 0.030 Uiso 1 1 calc R U . . .
C84 C 0.7519(4) -0.2294(7) 0.2356(2) 0.0282(14) Uani 1 1 d . . . . .
H84 H 0.7938 -0.2327 0.2186 0.034 Uiso 1 1 calc R U . . .
C85 C 0.8356(4) -0.2638(6) 0.3254(3) 0.0245(14) Uani 1 1 d . . . . .
H85 H 0.8791 -0.2720 0.3103 0.029 Uiso 1 1 calc R U . . .
C43 C 0.7875(4) -0.1021(8) -0.0606(3) 0.0342(18) Uani 1 1 d . . . . .
H43 H 0.8286 -0.1391 -0.0727 0.041 Uiso 1 1 calc R U . . .
C11 C 0.6722(4) 0.0084(6) -0.0240(2) 0.0239(14) Uani 1 1 d . . . . .
C45 C 0.6197(4) -0.2089(7) 0.2315(2) 0.0246(13) Uani 1 1 d . . . . .
H45 H 0.5698 -0.1979 0.2119 0.029 Uiso 1 1 calc R U . . .
C23 C 0.8159(4) 0.1017(6) 0.5525(3) 0.0231(14) Uani 1 1 d . . . . .
H23 H 0.8616 0.1469 0.5624 0.028 Uiso 1 1 calc R U . . .
C47 C 1.0642(5) -0.4518(11) 0.3202(3) 0.059(3) Uani 1 1 d . . . . .
H47 H 1.0968 -0.4875 0.2995 0.071 Uiso 1 1 calc R U . . .
C3 C 0.6889(4) 0.0659(7) 0.5583(3) 0.0247(14) Uani 1 1 d . . . . .
H3 H 0.6456 0.0855 0.5723 0.030 Uiso 1 1 calc R U . . .
C49 C 0.6728(4) 0.1323(6) 0.1895(2) 0.0243(14) Uani 1 1 d . . . . .
H49 H 0.6328 0.1097 0.2065 0.029 Uiso 1 1 calc R U . . .
C25 C 0.5617(4) 0.4055(8) 0.1463(4) 0.044(2) Uani 1 1 d . . . . .
H25 H 0.6029 0.4289 0.1307 0.053 Uiso 1 1 calc R U . . .
C51 C 0.8433(4) 0.0752(7) 0.2959(3) 0.0302(16) Uani 1 1 d . . . . .
H51 H 0.8571 0.0459 0.3317 0.036 Uiso 1 1 calc R U . . .
C13 C 1.0712(4) -0.1369(7) 0.4867(3) 0.0293(16) Uani 1 1 d . . . . .
H13 H 1.0759 -0.0824 0.4582 0.035 Uiso 1 1 calc R U . . .
C53 C 0.3995(4) -0.3147(8) 0.3372(3) 0.0315(16) Uani 1 1 d . . . . .
H53 H 0.3867 -0.2285 0.3332 0.038 Uiso 1 1 calc R U . . .
C27 C 1.0293(4) 0.3239(8) 0.1284(3) 0.0308(18) Uani 1 1 d . . . . .
C55 C 1.1338(4) -0.1614(8) 0.5281(3) 0.0373(19) Uani 1 1 d . . . . .
H55 H 1.1807 -0.1226 0.5277 0.045 Uiso 1 1 calc R U . . .
C7 C 1.0769(4) 0.1096(8) 0.0263(3) 0.0351(18) Uani 1 1 d . . . . .
H7 H 1.0947 0.0515 0.0541 0.042 Uiso 1 1 calc R U . . .
C57 C 0.7947(5) 0.4969(7) 0.1230(3) 0.044(2) Uani 1 1 d D . . . .
H57A H 0.8481 0.4892 0.1396 0.066 Uiso 1 1 calc R U . . .
H57B H 0.7720 0.5641 0.1405 0.066 Uiso 1 1 calc R U . . .
H57C H 0.7898 0.5165 0.0849 0.066 Uiso 1 1 calc R U . . .
C29 C 0.4427(4) 0.1253(7) 0.0301(3) 0.0325(17) Uani 1 1 d . . . . .
H29 H 0.4549 0.0647 0.0577 0.039 Uiso 1 1 calc R U . . .
C59 C 0.3723(4) 0.1240(8) -0.0030(3) 0.040(2) Uani 1 1 d . . . . .
H59 H 0.3368 0.0625 0.0024 0.049 Uiso 1 1 calc R U . . .
C15 C 0.3845(4) -0.1761(7) 0.5100(3) 0.0327(18) Uani 1 1 d . . . . .
H15 H 0.3448 -0.1168 0.5025 0.039 Uiso 1 1 calc R U . . .
C61 C 0.8755(4) 0.0247(6) 0.0060(3) 0.0258(15) Uani 1 1 d . . . . .
H61 H 0.9174 -0.0049 -0.0074 0.031 Uiso 1 1 calc R U . . .
C31 C 1.1268(4) -0.2416(7) 0.5691(3) 0.0373(19) Uani 1 1 d . . . . .
H31 H 1.1692 -0.2596 0.5965 0.045 Uiso 1 1 calc R U . . .
C63 C 1.0927(5) 0.2189(8) -0.0527(4) 0.047(2) Uani 1 1 d . . . . .
H63 H 1.1218 0.2377 -0.0787 0.056 Uiso 1 1 calc R U . . .
C2 C 0.4958(4) 0.2150(6) 0.0232(3) 0.0246(14) Uani 1 1 d . . . . .
C65 C 0.3496(5) -0.4063(9) 0.3111(3) 0.045(2) Uani 1 1 d . . . . .
H65 H 0.3038 -0.3810 0.2886 0.054 Uiso 1 1 calc R U . . .
C33 C 0.9562(4) 0.2630(7) 0.0998(2) 0.0245(14) Uani 1 1 d . . . . .
H33 H 0.9292 0.3268 0.0743 0.029 Uiso 1 1 calc R U . . .
C67 C 1.1194(5) 0.1343(9) -0.0121(4) 0.046(2) Uani 1 1 d . . . . .
H67 H 1.1663 0.0935 -0.0106 0.055 Uiso 1 1 calc R U . . .
C17 C 0.6800(4) -0.2110(8) 0.2060(2) 0.0315(15) Uani 1 1 d . . . . .
H17 H 0.6722 -0.1998 0.1684 0.038 Uiso 1 1 calc R U . . .
C69 C 0.3657(5) -0.5306(9) 0.3175(3) 0.046(2) Uani 1 1 d . . . . .
H69 H 0.3311 -0.5917 0.3003 0.055 Uiso 1 1 calc R U . . .
C35 C 1.0589(4) -0.2950(7) 0.5702(3) 0.0353(17) Uani 1 1 d . . . . .
H35 H 1.0543 -0.3487 0.5990 0.042 Uiso 1 1 calc R U . . .
C71 C 0.7139(5) -0.1316(8) -0.0844(3) 0.040(2) Uani 1 1 d . . . . .
H71 H 0.7036 -0.1907 -0.1127 0.048 Uiso 1 1 calc R U . . .
C9 C 0.4338(5) -0.5672(8) 0.3498(4) 0.045(2) Uani 1 1 d . . . . .
H9 H 0.4454 -0.6536 0.3550 0.054 Uiso 1 1 calc R U . . .
C73 C 0.9816(4) 0.2523(6) -0.0172(3) 0.0330(17) Uani 1 1 d . . . . .
H73 H 0.9345 0.2926 -0.0193 0.040 Uiso 1 1 calc R U . . .
C37 C 0.6558(4) -0.0732(8) -0.0662(3) 0.0368(18) Uani 1 1 d . . . . .
H37 H 0.6051 -0.0896 -0.0828 0.044 Uiso 1 1 calc R U . . .
C75 C 1.0213(5) -0.5301(9) 0.3460(4) 0.048(2) Uani 1 1 d . . . . .
H75 H 1.0228 -0.6184 0.3417 0.057 Uiso 1 1 calc R U . . .
C19 C 0.4675(6) 0.4557(11) 0.1966(4) 0.061(3) Uani 1 1 d . . . . .
H19 H 0.4432 0.5149 0.2152 0.073 Uiso 1 1 calc R U . . .
C77 C 0.4752(4) 0.3000(7) -0.0183(3) 0.0397(18) Uani 1 1 d . . . . .
H77 H 0.5105 0.3613 -0.0244 0.048 Uiso 1 1 calc R U . . .
C39 C 1.0243(5) 0.2755(9) -0.0553(3) 0.0425(18) Uani 1 1 d . . . . .
H39 H 1.0058 0.3316 -0.0838 0.051 Uiso 1 1 calc R U . . .
C79 C 1.1570(5) 0.4370(11) 0.1866(4) 0.060(3) Uani 1 1 d . . . . .
H79 H 1.1998 0.4774 0.2071 0.072 Uiso 1 1 calc R U . . .
C5 C 0.3529(5) 0.2086(8) -0.0430(4) 0.049(2) Uani 1 1 d . . . . .
H5 H 0.3044 0.2071 -0.0654 0.058 Uiso 1 1 calc R U . . .
C81 C 0.5262(5) 0.4958(10) 0.1717(4) 0.066(3) Uani 1 1 d . . . . .
H81 H 0.5409 0.5812 0.1723 0.079 Uiso 1 1 calc R U . . .
C41 C 1.0968(6) 0.5085(10) 0.1580(4) 0.062(3) Uani 1 1 d . . . . .
H41 H 1.0999 0.5973 0.1584 0.075 Uiso 1 1 calc R U . . .
C83 C 1.0337(5) 0.4506(8) 0.1297(4) 0.041(2) Uani 1 1 d . . . . .
H83 H 0.9931 0.4995 0.1111 0.050 Uiso 1 1 calc R U . . .
C21 C 0.4055(5) 0.2974(8) -0.0506(4) 0.057(3) Uani 1 1 d . . . . .
H21 H 0.3928 0.3571 -0.0785 0.068 Uiso 1 1 calc R U . . .
Cl5 Cl 1.3087(3) 0.1336(5) 0.26335(19) 0.1317(15) Uani 1 1 d . . . . .
O3 O 1.1633(3) 0.2750(6) 0.39924(19) 0.0440(13) Uani 1 1 d . . . . .
H3A H 1.1375 0.2118 0.3877 0.066 Uiso 1 1 calc R U . . .
C86 C 1.2091(6) 0.3092(10) 0.3624(4) 0.064(3) Uani 1 1 d . . . . .
H86A H 1.2523 0.2525 0.3665 0.096 Uiso 1 1 calc R U . . .
H86B H 1.2269 0.3954 0.3695 0.096 Uiso 1 1 calc R U . . .
H86C H 1.1797 0.3033 0.3259 0.096 Uiso 1 1 calc R U . . .
O4 O 0.6452(4) 0.4569(6) 0.2903(2) 0.066(2) Uani 1 1 d . . . . .
C87 C 0.6173(6) 0.3383(10) 0.2996(4) 0.059(3) Uani 1 1 d . . . . .
H87A H 0.5908 0.3026 0.2657 0.089 Uiso 1 1 calc R U . . .
H87B H 0.5825 0.3461 0.3241 0.089 Uiso 1 1 calc R U . . .
H87C H 0.6591 0.2834 0.3153 0.089 Uiso 1 1 calc R U . . .
O5 O 1.2220(3) -0.0359(6) 0.4282(2) 0.0519(16) Uani 1 1 d . . . . .
H5A H 1.1796 -0.0109 0.4123 0.078 Uiso 1 1 calc R U . . .
C88 C 1.2762(6) -0.0074(11) 0.3969(5) 0.067(3) Uani 1 1 d . . . . .
H88A H 1.3140 0.0497 0.4168 0.101 Uiso 1 1 calc R U . . .
H88B H 1.2513 0.0326 0.3635 0.101 Uiso 1 1 calc R U . . .
H88C H 1.3007 -0.0847 0.3888 0.101 Uiso 1 1 calc R U . . .
O6 O 0.4408(7) -0.0013(11) 0.3210(5) 0.144(4) Uani 1 1 d . U . . .
H6A H 0.4546 -0.0059 0.3556 0.216 Uiso 1 1 d R U . . .
H6B H 0.4724 -0.0427 0.3062 0.216 Uiso 1 1 d R U . . .
O7 O 0.7492(5) 0.4282(7) 0.2307(3) 0.0649(19) Uani 1 1 d . . . . .
H7A H 0.7141 0.4635 0.2419 0.097 Uiso 1 1 calc R U . . .
C90 C 0.8160(7) 0.4332(10) 0.2708(4) 0.077(4) Uani 1 1 d . . . . .
H90A H 0.8575 0.4643 0.2551 0.115 Uiso 1 1 calc R U . . .
H90B H 0.8282 0.3491 0.2854 0.115 Uiso 1 1 calc R U . . .
H90C H 0.8084 0.4896 0.2995 0.115 Uiso 1 1 calc R U . . .
O8 O 0.5436(7) 0.4030(11) -0.1454(5) 0.127(4) Uani 1 1 d D U . . .
H8 H 0.5214 0.4433 -0.1249 0.191 Uiso 1 1 calc R U . . .
C91 C 0.5762(11) 0.2855(18) -0.1182(8) 0.151(7) Uani 1 1 d D U . . .
H91A H 0.5833 0.2960 -0.0794 0.227 Uiso 1 1 d R U . . .
H91B H 0.6247 0.2682 -0.1278 0.227 Uiso 1 1 d R U . . .
H91C H 0.5418 0.2155 -0.1295 0.227 Uiso 1 1 d R U . . .
O9 O 0.7377(9) 0.5409(16) -0.1227(7) 0.174(5) Uani 1 1 d . U . . .
H9A H 0.7625 0.6067 -0.1139 0.260 Uiso 1 1 calc R U . . .
C92 C 0.6765(8) 0.5679(14) -0.1596(6) 0.099(4) Uani 1 1 d . U . . .
H92A H 0.6868 0.5575 -0.1955 0.149 Uiso 1 1 d R U . . .
H92B H 0.6360 0.5109 -0.1549 0.149 Uiso 1 1 d R U . . .
H92C H 0.6612 0.6545 -0.1549 0.149 Uiso 1 1 d R U . . .
O10 O 1.0318 -0.0527 0.1759 0.113 Uani 1 1 d . U . . .
H10 H 1.0488 -0.0926 0.1526 0.170 Uiso 1 1 d . U . . .
C93 C 0.9854(7) -0.1291(12) 0.1980(5) 0.079(3) Uani 1 1 d . U . . .
H93A H 0.9334 -0.1182 0.1788 0.119 Uiso 1 1 calc R U . . .
H93B H 0.9891 -0.1070 0.2357 0.119 Uiso 1 1 calc R U . . .
H93C H 1.0005 -0.2166 0.1953 0.119 Uiso 1 1 calc R U . . .
H4A H 0.6643 0.4898 0.3206 0.119 Uiso 1 1 d . U . . .


_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 Cl4 2.6621(17) . ?
Gd1 Cl3 2.7207(16) . ?
Gd1 O2 2.423(4) . ?
Gd1 N12 2.677(5) . ?
Gd1 N9 2.662(5) . ?
Gd1 N10 2.642(5) . ?
Gd1 N8 2.572(5) . ?
Gd1 N11 2.598(5) . ?
Gd1 N7 2.596(5) . ?
Gd2 Cl2 2.7056(18) . ?
Gd2 Cl1 2.6736(17) . ?
Gd2 N1 2.596(5) . ?
Gd2 N4 2.600(6) . ?
Gd2 N5 2.586(5) . ?
Gd2 O1 2.498(5) . ?
Gd2 N6 2.670(5) . ?
Gd2 N2 2.578(6) . ?
Gd2 N3 2.651(5) . ?
O2 H2A 0.8709 . ?
O2 H2B 0.8696 . ?
N1 C8 1.355(8) . ?
N1 C16 1.331(9) . ?
N4 C66 1.338(9) . ?
N4 C11 1.357(9) . ?
N12 C6 1.256(8) . ?
N12 C18 1.494(8) . ?
N9 C4 1.271(8) . ?
N9 C36 1.482(8) . ?
N10 C1 1.345(8) . ?
N10 C12 1.348(8) . ?
N8 C38 1.274(8) . ?
N8 C52 1.495(8) . ?
N5 C22 1.270(8) . ?
N5 C46 1.477(8) . ?
O1 H1 0.872(13) . ?
O1 C57 1.435(9) . ?
N6 C20 1.488(8) . ?
N6 C49 1.275(8) . ?
C1 C4 1.466(9) . ?
C1 C45 1.391(8) . ?
N11 C26 1.469(8) . ?
N11 C85 1.260(8) . ?
C4 H4 0.9500 . ?
C6 H6 0.9500 . ?
C6 C28 1.469(9) . ?
C8 C70 1.387(9) . ?
C8 C49 1.455(9) . ?
N2 C50 1.259(9) . ?
N2 C33 1.493(8) . ?
C10 C40 1.387(9) . ?
C10 C52 1.496(9) . ?
C10 C74 1.412(10) . ?
C12 C84 1.389(8) . ?
C12 C85 1.472(9) . ?
C14 H14 0.9500 . ?
C14 C24 1.382(10) . ?
C14 C56 1.379(11) . ?
C16 C42 1.413(9) . ?
C16 C50 1.475(10) . ?
C18 H18 1.0000 . ?
C18 C26 1.528(9) . ?
C18 C34 1.527(8) . ?
C20 H20 1.0000 . ?
C20 C44 1.532(10) . ?
C20 C46 1.517(9) . ?
N3 C82 1.492(8) . ?
N3 C61 1.273(9) . ?
C22 H22 0.9500 . ?
C22 C11 1.460(9) . ?
C24 C26 1.519(9) . ?
C24 C80 1.401(10) . ?
C26 H26 1.0000 . ?
C28 N7 1.341(8) . ?
C28 C23 1.393(9) . ?
C30 C38 1.464(9) . ?
C30 N7 1.348(8) . ?
C30 C3 1.382(9) . ?
C32 H32 0.9500 . ?
C32 C23 1.383(9) . ?
C32 C3 1.376(10) . ?
C34 C68 1.396(9) . ?
C34 C13 1.389(9) . ?
C36 H36 1.0000 . ?
C36 C52 1.553(8) . ?
C36 C64 1.532(9) . ?
C38 H38 0.9500 . ?
C40 H40 0.9500 . ?
C40 C54 1.383(9) . ?
C42 H42 0.9500 . ?
C42 C51 1.376(10) . ?
C44 C72 1.383(11) . ?
C44 C25 1.367(12) . ?
C46 H46 1.0000 . ?
C46 C2 1.518(9) . ?
C48 C82 1.513(9) . ?
C48 C7 1.389(10) . ?
C48 C73 1.389(10) . ?
C50 H50 0.9500 . ?
C52 H52 1.0000 . ?
C54 H54 0.9500 . ?
C54 C62 1.393(11) . ?
C56 H56 0.9500 . ?
C56 C47 1.375(15) . ?
C58 H58 0.9500 . ?
C58 C76 1.411(11) . ?
C58 C27 1.396(11) . ?
C60 H60 0.9500 . ?
C60 C64 1.400(11) . ?
C60 C9 1.382(11) . ?
C62 H62 0.9500 . ?
C62 C15 1.381(11) . ?
C64 C53 1.372(10) . ?
C66 C43 1.401(10) . ?
C66 C61 1.462(10) . ?
C68 H68 0.9500 . ?
C68 C35 1.379(9) . ?
C70 H70 0.9500 . ?
C70 C51 1.377(10) . ?
C72 H72 0.9500 . ?
C72 C78 1.386(12) . ?
C74 H74 0.9500 . ?
C74 C15 1.366(10) . ?
C76 H76 0.9500 . ?
C76 C79 1.337(14) . ?
C78 H78 0.9500 . ?
C78 C19 1.341(14) . ?
C80 H80 0.9500 . ?
C80 C75 1.387(11) . ?
C82 H82 1.0000 . ?
C82 C33 1.541(9) . ?
C84 H84 0.9500 . ?
C84 C17 1.385(9) . ?
C85 H85 0.9500 . ?
C43 H43 0.9500 . ?
C43 C71 1.389(11) . ?
C11 C37 1.371(9) . ?
C45 H45 0.9500 . ?
C45 C17 1.384(9) . ?
C23 H23 0.9500 . ?
C47 H47 0.9500 . ?
C47 C75 1.397(14) . ?
C3 H3 0.9500 . ?
C49 H49 0.9500 . ?
C25 H25 0.9500 . ?
C25 C81 1.391(11) . ?
C51 H51 0.9500 . ?
C13 H13 0.9500 . ?
C13 C55 1.413(10) . ?
C53 H53 0.9500 . ?
C53 C65 1.408(11) . ?
C27 C33 1.526(9) . ?
C27 C83 1.356(11) . ?
C55 H55 0.9500 . ?
C55 C31 1.378(12) . ?
C7 H7 0.9500 . ?
C7 C67 1.392(11) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C59 1.384(11) . ?
C29 C2 1.397(10) . ?
C59 H59 0.9500 . ?
C59 C5 1.357(12) . ?
C15 H15 0.9500 . ?
C61 H61 0.9500 . ?
C31 H31 0.9500 . ?
C31 C35 1.366(11) . ?
C63 H63 0.9500 . ?
C63 C67 1.388(13) . ?
C63 C39 1.372(13) . ?
C2 C77 1.389(10) . ?
C65 H65 0.9500 . ?
C65 C69 1.363(13) . ?
C33 H33 1.0000 . ?
C67 H67 0.9500 . ?
C17 H17 0.9500 . ?
C69 H69 0.9500 . ?
C69 C9 1.396(13) . ?
C35 H35 0.9500 . ?
C71 H71 0.9500 . ?
C71 C37 1.384(11) . ?
C9 H9 0.9500 . ?
C73 H73 0.9500 . ?
C73 C39 1.384(10) . ?
C37 H37 0.9500 . ?
C75 H75 0.9500 . ?
C19 H19 0.9500 . ?
C19 C81 1.416(15) . ?
C77 H77 0.9500 . ?
C77 C21 1.365(11) . ?
C39 H39 0.9500 . ?
C79 H79 0.9500 . ?
C79 C41 1.410(15) . ?
C5 H5 0.9500 . ?
C5 C21 1.386(13) . ?
C81 H81 0.9500 . ?
C41 H41 0.9500 . ?
C41 C83 1.373(12) . ?
C83 H83 0.9500 . ?
C21 H21 0.9500 . ?
O3 H3A 0.8400 . ?
O3 C86 1.424(11) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
O4 C87 1.401(12) . ?
O4 H4A 0.8555 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
O5 H5A 0.8400 . ?
O5 C88 1.419(12) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
O6 H6A 0.8699 . ?
O6 H6B 0.8701 . ?
O7 H7A 0.8400 . ?
O7 C90 1.424(13) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
O8 H8 0.8400 . ?
O8 C91 1.497(17) . ?
C91 H91A 0.9798 . ?
C91 H91B 0.9799 . ?
C91 H91C 0.9800 . ?
O9 H9A 0.8400 . ?
O9 C92 1.337(17) . ?
C92 H92A 0.9799 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
O10 H10 0.8399 . ?
O10 C93 1.376(12) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?

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
Cl4 Gd1 Cl3 148.40(5) . . ?
Cl4 Gd1 N12 82.28(12) . . ?
Cl4 Gd1 N9 80.27(12) . . ?
O2 Gd1 Cl4 139.92(12) . . ?
O2 Gd1 Cl3 71.46(12) . . ?
O2 Gd1 N12 70.61(16) . . ?
O2 Gd1 N9 125.41(16) . . ?
O2 Gd1 N10 143.88(17) . . ?
O2 Gd1 N8 80.02(16) . . ?
O2 Gd1 N11 95.33(16) . . ?
O2 Gd1 N7 69.78(17) . . ?
N12 Gd1 Cl3 121.28(12) . . ?
N9 Gd1 Cl3 74.28(12) . . ?
N9 Gd1 N12 162.41(16) . . ?
N10 Gd1 Cl4 73.48(13) . . ?
N10 Gd1 Cl3 77.76(13) . . ?
N10 Gd1 N12 112.17(16) . . ?
N10 Gd1 N9 60.41(15) . . ?
N8 Gd1 Cl4 90.73(12) . . ?
N8 Gd1 Cl3 92.74(12) . . ?
N8 Gd1 N12 122.11(16) . . ?
N8 Gd1 N9 60.51(15) . . ?
N8 Gd1 N10 120.53(16) . . ?
N8 Gd1 N11 173.38(16) . . ?
N8 Gd1 N7 62.22(17) . . ?
N11 Gd1 Cl4 95.84(12) . . ?
N11 Gd1 Cl3 81.26(12) . . ?
N11 Gd1 N12 59.84(16) . . ?
N11 Gd1 N9 119.86(16) . . ?
N11 Gd1 N10 61.09(16) . . ?
N7 Gd1 Cl4 71.42(13) . . ?
N7 Gd1 Cl3 136.67(12) . . ?
N7 Gd1 N12 61.13(16) . . ?
N7 Gd1 N9 114.54(17) . . ?
N7 Gd1 N10 144.85(17) . . ?
N7 Gd1 N11 120.73(17) . . ?
Cl1 Gd2 Cl2 146.04(5) . . ?
N1 Gd2 Cl2 70.79(13) . . ?
N1 Gd2 Cl1 140.76(13) . . ?
N1 Gd2 N4 142.63(18) . . ?
N1 Gd2 N6 60.84(15) . . ?
N1 Gd2 N3 110.63(16) . . ?
N4 Gd2 Cl2 71.84(13) . . ?
N4 Gd2 Cl1 75.69(13) . . ?
N4 Gd2 N6 114.36(17) . . ?
N4 Gd2 N3 61.40(17) . . ?
N5 Gd2 Cl2 91.84(13) . . ?
N5 Gd2 Cl1 81.43(12) . . ?
N5 Gd2 N1 119.47(16) . . ?
N5 Gd2 N4 61.99(17) . . ?
N5 Gd2 N6 59.61(15) . . ?
N5 Gd2 N3 122.62(16) . . ?
O1 Gd2 Cl2 138.44(12) . . ?
O1 Gd2 Cl1 75.50(11) . . ?
O1 Gd2 N1 69.10(17) . . ?
O1 Gd2 N4 147.23(17) . . ?
O1 Gd2 N5 98.43(16) . . ?
O1 Gd2 N6 68.79(17) . . ?
O1 Gd2 N2 75.46(17) . . ?
O1 Gd2 N3 125.22(17) . . ?
N6 Gd2 Cl2 82.61(14) . . ?
N6 Gd2 Cl1 120.51(13) . . ?
N2 Gd2 Cl2 94.63(14) . . ?
N2 Gd2 Cl1 94.14(13) . . ?
N2 Gd2 N1 61.37(17) . . ?
N2 Gd2 N4 121.96(18) . . ?
N2 Gd2 N5 173.27(17) . . ?
N2 Gd2 N6 119.45(16) . . ?
N2 Gd2 N3 60.65(17) . . ?
N3 Gd2 Cl2 79.32(13) . . ?
N3 Gd2 Cl1 76.66(13) . . ?
N3 Gd2 N6 161.83(17) . . ?
Gd1 O2 H2A 119.2 . . ?
Gd1 O2 H2B 131.1 . . ?
H2A O2 H2B 104.5 . . ?
C8 N1 Gd2 120.9(4) . . ?
C16 N1 Gd2 119.9(4) . . ?
C16 N1 C8 117.5(5) . . ?
C66 N4 Gd2 121.5(4) . . ?
C66 N4 C11 117.4(6) . . ?
C11 N4 Gd2 120.9(4) . . ?
C6 N12 Gd1 119.9(4) . . ?
C6 N12 C18 117.7(5) . . ?
C18 N12 Gd1 122.4(4) . . ?
C4 N9 Gd1 121.1(4) . . ?
C4 N9 C36 116.0(5) . . ?
C36 N9 Gd1 122.6(3) . . ?
C1 N10 Gd1 121.0(4) . . ?
C1 N10 C12 117.7(5) . . ?
C12 N10 Gd1 119.9(4) . . ?
C38 N8 Gd1 121.7(4) . . ?
C38 N8 C52 121.1(5) . . ?
C52 N8 Gd1 117.2(4) . . ?
C22 N5 Gd2 121.7(4) . . ?
C22 N5 C46 121.5(6) . . ?
C46 N5 Gd2 116.7(4) . . ?
Gd2 O1 H1 118(2) . . ?
C57 O1 Gd2 129.8(4) . . ?
C57 O1 H1 107(2) . . ?
C20 N6 Gd2 123.1(3) . . ?
C49 N6 Gd2 118.3(4) . . ?
C49 N6 C20 116.9(5) . . ?
N10 C1 C4 114.7(5) . . ?
N10 C1 C45 123.3(6) . . ?
C45 C1 C4 121.8(6) . . ?
C26 N11 Gd1 116.0(4) . . ?
C85 N11 Gd1 122.5(4) . . ?
C85 N11 C26 121.1(6) . . ?
N9 C4 C1 119.9(6) . . ?
N9 C4 H4 120.1 . . ?
C1 C4 H4 120.1 . . ?
N12 C6 H6 119.9 . . ?
N12 C6 C28 120.1(6) . . ?
C28 C6 H6 119.9 . . ?
N1 C8 C70 122.7(6) . . ?
N1 C8 C49 114.6(6) . . ?
C70 C8 C49 122.7(6) . . ?
C50 N2 Gd2 122.0(5) . . ?
C50 N2 C33 121.4(6) . . ?
C33 N2 Gd2 114.7(4) . . ?
C40 C10 C52 119.3(6) . . ?
C40 C10 C74 117.5(6) . . ?
C74 C10 C52 123.2(6) . . ?
N10 C12 C84 122.6(6) . . ?
N10 C12 C85 114.7(5) . . ?
C84 C12 C85 122.7(6) . . ?
C24 C14 H14 119.7 . . ?
C56 C14 H14 119.7 . . ?
C56 C14 C24 120.6(8) . . ?
N1 C16 C42 123.2(7) . . ?
N1 C16 C50 115.2(6) . . ?
C42 C16 C50 121.6(6) . . ?
N12 C18 H18 108.6 . . ?
N12 C18 C26 107.1(5) . . ?
N12 C18 C34 113.0(5) . . ?
C26 C18 H18 108.6 . . ?
C34 C18 H18 108.6 . . ?
C34 C18 C26 110.8(5) . . ?
N6 C20 H20 108.8 . . ?
N6 C20 C44 111.8(5) . . ?
N6 C20 C46 107.6(5) . . ?
C44 C20 H20 108.8 . . ?
C46 C20 H20 108.8 . . ?
C46 C20 C44 110.9(6) . . ?
C82 N3 Gd2 122.2(4) . . ?
C61 N3 Gd2 120.5(5) . . ?
C61 N3 C82 117.3(6) . . ?
N5 C22 H22 119.8 . . ?
N5 C22 C11 120.4(6) . . ?
C11 C22 H22 119.8 . . ?
C14 C24 C26 122.2(7) . . ?
C14 C24 C80 119.7(7) . . ?
C80 C24 C26 117.7(6) . . ?
N11 C26 C18 106.9(5) . . ?
N11 C26 C24 113.1(5) . . ?
N11 C26 H26 106.7 . . ?
C18 C26 H26 106.7 . . ?
C24 C26 C18 116.1(5) . . ?
C24 C26 H26 106.7 . . ?
N7 C28 C6 115.6(6) . . ?
N7 C28 C23 122.2(6) . . ?
C23 C28 C6 122.3(6) . . ?
N7 C30 C38 115.2(6) . . ?
N7 C30 C3 123.2(6) . . ?
C3 C30 C38 121.6(6) . . ?
C23 C32 H32 120.6 . . ?
C3 C32 H32 120.6 . . ?
C3 C32 C23 118.7(6) . . ?
C68 C34 C18 120.6(6) . . ?
C13 C34 C18 120.1(6) . . ?
C13 C34 C68 119.3(6) . . ?
N9 C36 H36 108.1 . . ?
N9 C36 C52 108.2(5) . . ?
N9 C36 C64 112.8(5) . . ?
C52 C36 H36 108.1 . . ?
C64 C36 H36 108.1 . . ?
C64 C36 C52 111.3(5) . . ?
N8 C38 C30 119.5(6) . . ?
N8 C38 H38 120.2 . . ?
C30 C38 H38 120.2 . . ?
C10 C40 H40 119.3 . . ?
C54 C40 C10 121.3(7) . . ?
C54 C40 H40 119.3 . . ?
C16 C42 H42 121.1 . . ?
C51 C42 C16 117.9(7) . . ?
C51 C42 H42 121.1 . . ?
C72 C44 C20 119.7(8) . . ?
C25 C44 C20 120.6(6) . . ?
C25 C44 C72 119.6(7) . . ?
N5 C46 C20 108.0(5) . . ?
N5 C46 H46 106.3 . . ?
N5 C46 C2 115.4(5) . . ?
C20 C46 H46 106.3 . . ?
C20 C46 C2 113.8(6) . . ?
C2 C46 H46 106.3 . . ?
C7 C48 C82 120.1(7) . . ?
C7 C48 C73 119.8(7) . . ?
C73 C48 C82 120.0(6) . . ?
N2 C50 C16 118.2(6) . . ?
N2 C50 H50 120.9 . . ?
C16 C50 H50 120.9 . . ?
N8 C52 C10 114.9(5) . . ?
N8 C52 C36 105.7(5) . . ?
N8 C52 H52 107.3 . . ?
C10 C52 C36 114.0(5) . . ?
C10 C52 H52 107.3 . . ?
C36 C52 H52 107.3 . . ?
C40 C54 H54 120.0 . . ?
C40 C54 C62 120.1(7) . . ?
C62 C54 H54 120.0 . . ?
C28 N7 Gd1 121.8(4) . . ?
C28 N7 C30 117.6(6) . . ?
C30 N7 Gd1 120.0(4) . . ?
C14 C56 H56 120.1 . . ?
C47 C56 C14 119.7(8) . . ?
C47 C56 H56 120.1 . . ?
C76 C58 H58 120.5 . . ?
C27 C58 H58 120.5 . . ?
C27 C58 C76 119.0(8) . . ?
C64 C60 H60 119.7 . . ?
C9 C60 H60 119.7 . . ?
C9 C60 C64 120.7(8) . . ?
C54 C62 H62 120.4 . . ?
C15 C62 C54 119.3(7) . . ?
C15 C62 H62 120.4 . . ?
C60 C64 C36 120.6(6) . . ?
C53 C64 C36 120.3(7) . . ?
C53 C64 C60 119.0(7) . . ?
N4 C66 C43 123.1(7) . . ?
N4 C66 C61 116.2(6) . . ?
C43 C66 C61 120.7(7) . . ?
C34 C68 H68 120.0 . . ?
C35 C68 C34 120.0(7) . . ?
C35 C68 H68 120.0 . . ?
C8 C70 H70 120.5 . . ?
C51 C70 C8 119.0(6) . . ?
C51 C70 H70 120.5 . . ?
C44 C72 H72 119.9 . . ?
C44 C72 C78 120.3(9) . . ?
C78 C72 H72 119.9 . . ?
C10 C74 H74 119.4 . . ?
C15 C74 C10 121.2(7) . . ?
C15 C74 H74 119.4 . . ?
C58 C76 H76 119.7 . . ?
C79 C76 C58 120.6(9) . . ?
C79 C76 H76 119.7 . . ?
C72 C78 H78 120.0 . . ?
C19 C78 C72 120.0(9) . . ?
C19 C78 H78 120.0 . . ?
C24 C80 H80 120.0 . . ?
C75 C80 C24 120.0(8) . . ?
C75 C80 H80 120.0 . . ?
N3 C82 C48 114.1(5) . . ?
N3 C82 H82 108.2 . . ?
N3 C82 C33 106.5(5) . . ?
C48 C82 H82 108.2 . . ?
C48 C82 C33 111.5(5) . . ?
C33 C82 H82 108.2 . . ?
C12 C84 H84 120.7 . . ?
C17 C84 C12 118.6(6) . . ?
C17 C84 H84 120.7 . . ?
N11 C85 C12 119.7(6) . . ?
N11 C85 H85 120.2 . . ?
C12 C85 H85 120.2 . . ?
C66 C43 H43 120.9 . . ?
C71 C43 C66 118.2(7) . . ?
C71 C43 H43 120.9 . . ?
N4 C11 C22 114.5(6) . . ?
N4 C11 C37 122.9(7) . . ?
C37 C11 C22 122.5(6) . . ?
C1 C45 H45 121.0 . . ?
C17 C45 C1 118.0(6) . . ?
C17 C45 H45 121.0 . . ?
C28 C23 H23 120.3 . . ?
C32 C23 C28 119.4(6) . . ?
C32 C23 H23 120.3 . . ?
C56 C47 H47 119.5 . . ?
C56 C47 C75 121.0(8) . . ?
C75 C47 H47 119.5 . . ?
C30 C3 H3 120.6 . . ?
C32 C3 C30 118.9(6) . . ?
C32 C3 H3 120.6 . . ?
N6 C49 C8 120.4(6) . . ?
N6 C49 H49 119.8 . . ?
C8 C49 H49 119.8 . . ?
C44 C25 H25 119.4 . . ?
C44 C25 C81 121.2(8) . . ?
C81 C25 H25 119.4 . . ?
C42 C51 C70 119.7(6) . . ?
C42 C51 H51 120.2 . . ?
C70 C51 H51 120.2 . . ?
C34 C13 H13 120.2 . . ?
C34 C13 C55 119.6(7) . . ?
C55 C13 H13 120.2 . . ?
C64 C53 H53 120.1 . . ?
C64 C53 C65 119.9(8) . . ?
C65 C53 H53 120.1 . . ?
C58 C27 C33 120.9(7) . . ?
C83 C27 C58 120.3(8) . . ?
C83 C27 C33 118.6(7) . . ?
C13 C55 H55 120.0 . . ?
C31 C55 C13 120.0(7) . . ?
C31 C55 H55 120.0 . . ?
C48 C7 H7 119.8 . . ?
C48 C7 C67 120.3(8) . . ?
C67 C7 H7 119.8 . . ?
O1 C57 H57A 109.5 . . ?
O1 C57 H57B 109.5 . . ?
O1 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C29 H29 119.8 . . ?
C59 C29 C2 120.5(7) . . ?
C2 C29 H29 119.8 . . ?
C29 C59 H59 119.3 . . ?
C5 C59 C29 121.4(8) . . ?
C5 C59 H59 119.3 . . ?
C62 C15 H15 119.7 . . ?
C74 C15 C62 120.6(7) . . ?
C74 C15 H15 119.7 . . ?
N3 C61 C66 119.4(6) . . ?
N3 C61 H61 120.3 . . ?
C66 C61 H61 120.3 . . ?
C55 C31 H31 120.1 . . ?
C35 C31 C55 119.8(7) . . ?
C35 C31 H31 120.1 . . ?
C67 C63 H63 120.0 . . ?
C39 C63 H63 120.0 . . ?
C39 C63 C67 120.0(7) . . ?
C29 C2 C46 123.0(6) . . ?
C77 C2 C46 119.7(6) . . ?
C77 C2 C29 117.3(6) . . ?
C53 C65 H65 119.5 . . ?
C69 C65 C53 121.1(8) . . ?
C69 C65 H65 119.5 . . ?
N2 C33 C82 105.1(5) . . ?
N2 C33 C27 114.4(5) . . ?
N2 C33 H33 106.6 . . ?
C82 C33 H33 106.6 . . ?
C27 C33 C82 116.9(6) . . ?
C27 C33 H33 106.6 . . ?
C7 C67 H67 120.3 . . ?
C63 C67 C7 119.4(8) . . ?
C63 C67 H67 120.3 . . ?
C84 C17 H17 120.1 . . ?
C45 C17 C84 119.7(6) . . ?
C45 C17 H17 120.1 . . ?
C65 C69 H69 120.4 . . ?
C65 C69 C9 119.2(8) . . ?
C9 C69 H69 120.4 . . ?
C68 C35 H35 119.3 . . ?
C31 C35 C68 121.3(7) . . ?
C31 C35 H35 119.3 . . ?
C43 C71 H71 120.6 . . ?
C37 C71 C43 118.8(7) . . ?
C37 C71 H71 120.6 . . ?
C60 C9 C69 120.0(8) . . ?
C60 C9 H9 120.0 . . ?
C69 C9 H9 120.0 . . ?
C48 C73 H73 120.4 . . ?
C39 C73 C48 119.3(7) . . ?
C39 C73 H73 120.4 . . ?
C11 C37 C71 119.4(7) . . ?
C11 C37 H37 120.3 . . ?
C71 C37 H37 120.3 . . ?
C80 C75 C47 119.0(8) . . ?
C80 C75 H75 120.5 . . ?
C47 C75 H75 120.5 . . ?
C78 C19 H19 119.3 . . ?
C78 C19 C81 121.4(8) . . ?
C81 C19 H19 119.3 . . ?
C2 C77 H77 119.3 . . ?
C21 C77 C2 121.5(8) . . ?
C21 C77 H77 119.3 . . ?
C63 C39 C73 121.2(8) . . ?
C63 C39 H39 119.4 . . ?
C73 C39 H39 119.4 . . ?
C76 C79 H79 120.3 . . ?
C76 C79 C41 119.5(9) . . ?
C41 C79 H79 120.3 . . ?
C59 C5 H5 120.7 . . ?
C59 C5 C21 118.6(7) . . ?
C21 C5 H5 120.7 . . ?
C25 C81 C19 117.5(10) . . ?
C25 C81 H81 121.2 . . ?
C19 C81 H81 121.2 . . ?
C79 C41 H41 119.8 . . ?
C83 C41 C79 120.5(10) . . ?
C83 C41 H41 119.8 . . ?
C27 C83 C41 120.1(9) . . ?
C27 C83 H83 119.9 . . ?
C41 C83 H83 119.9 . . ?
C77 C21 C5 120.8(8) . . ?
C77 C21 H21 119.6 . . ?
C5 C21 H21 119.6 . . ?
C86 O3 H3A 109.5 . . ?
O3 C86 H86A 109.5 . . ?
O3 C86 H86B 109.5 . . ?
O3 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C87 O4 H4A 108.3 . . ?
O4 C87 H87A 109.5 . . ?
O4 C87 H87B 109.5 . . ?
O4 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C88 O5 H5A 109.5 . . ?
O5 C88 H88A 109.5 . . ?
O5 C88 H88B 109.5 . . ?
O5 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
H6A O6 H6B 109.5 . . ?
C90 O7 H7A 109.5 . . ?
O7 C90 H90A 109.5 . . ?
O7 C90 H90B 109.5 . . ?
O7 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C91 O8 H8 109.5 . . ?
O8 C91 H91A 109.5 . . ?
O8 C91 H91B 109.5 . . ?
O8 C91 H91C 109.4 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C92 O9 H9A 109.5 . . ?
O9 C92 H92A 110.4 . . ?
O9 C92 H92B 108.6 . . ?
O9 C92 H92C 109.4 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C93 O10 H10 109.5 . . ?
O10 C93 H93A 109.5 . . ?
O10 C93 H93B 109.5 . . ?
O10 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 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 N12 C6 C28 5.8(8) . . . . ?
Gd1 N12 C18 C26 -14.4(6) . . . . ?
Gd1 N12 C18 C34 -136.7(4) . . . . ?
Gd1 N9 C4 C1 6.4(10) . . . . ?
Gd1 N9 C36 C52 -13.9(6) . . . . ?
Gd1 N9 C36 C64 -137.5(4) . . . . ?
Gd1 N10 C1 C4 -18.6(9) . . . . ?
Gd1 N10 C1 C45 166.9(6) . . . . ?
Gd1 N10 C12 C84 -167.1(5) . . . . ?
Gd1 N10 C12 C85 13.9(7) . . . . ?
Gd1 N8 C38 C30 -5.0(8) . . . . ?
Gd1 N8 C52 C10 174.0(4) . . . . ?
Gd1 N8 C52 C36 -59.4(5) . . . . ?
Gd1 N11 C26 C18 -61.9(5) . . . . ?
Gd1 N11 C26 C24 169.1(4) . . . . ?
Gd1 N11 C85 C12 -8.8(8) . . . . ?
Gd2 N1 C8 C70 162.1(5) . . . . ?
Gd2 N1 C8 C49 -18.9(8) . . . . ?
Gd2 N1 C16 C42 -161.2(6) . . . . ?
Gd2 N1 C16 C50 16.7(9) . . . . ?
Gd2 N4 C66 C43 171.9(5) . . . . ?
Gd2 N4 C66 C61 -10.8(8) . . . . ?
Gd2 N4 C11 C22 8.3(8) . . . . ?
Gd2 N4 C11 C37 -173.0(6) . . . . ?
Gd2 N5 C22 C11 -2.0(9) . . . . ?
Gd2 N5 C46 C20 -59.3(6) . . . . ?
Gd2 N5 C46 C2 172.1(4) . . . . ?
Gd2 N6 C20 C44 -131.4(5) . . . . ?
Gd2 N6 C20 C46 -9.4(7) . . . . ?
Gd2 N6 C49 C8 16.9(8) . . . . ?
Gd2 N2 C50 C16 -11.8(10) . . . . ?
Gd2 N2 C33 C82 -63.8(5) . . . . ?
Gd2 N2 C33 C27 166.6(5) . . . . ?
Gd2 N3 C82 C48 -141.9(5) . . . . ?
Gd2 N3 C82 C33 -18.6(6) . . . . ?
Gd2 N3 C61 C66 3.8(8) . . . . ?
N1 C8 C70 C51 0.5(11) . . . . ?
N1 C8 C49 N6 0.6(9) . . . . ?
N1 C16 C42 C51 -2.5(12) . . . . ?
N1 C16 C50 N2 -3.4(11) . . . . ?
N4 C66 C43 C71 1.2(12) . . . . ?
N4 C66 C61 N3 4.5(10) . . . . ?
N4 C11 C37 C71 0.9(12) . . . . ?
N12 C6 C28 N7 4.3(9) . . . . ?
N12 C6 C28 C23 -176.7(6) . . . . ?
N12 C18 C26 N11 45.5(6) . . . . ?
N12 C18 C26 C24 172.7(5) . . . . ?
N12 C18 C34 C68 55.3(8) . . . . ?
N12 C18 C34 C13 -127.2(6) . . . . ?
N9 C36 C52 N8 43.2(6) . . . . ?
N9 C36 C52 C10 170.4(5) . . . . ?
N9 C36 C64 C60 70.1(8) . . . . ?
N9 C36 C64 C53 -105.8(7) . . . . ?
N10 C1 C4 N9 7.9(11) . . . . ?
N10 C1 C45 C17 -0.6(12) . . . . ?
N10 C12 C84 C17 0.7(11) . . . . ?
N10 C12 C85 N11 -3.7(9) . . . . ?
N5 C22 C11 N4 -4.2(10) . . . . ?
N5 C22 C11 C37 177.1(7) . . . . ?
N5 C46 C2 C29 89.3(8) . . . . ?
N5 C46 C2 C77 -88.4(8) . . . . ?
N6 C20 C44 C72 -116.4(7) . . . . ?
N6 C20 C44 C25 60.7(9) . . . . ?
N6 C20 C46 N5 40.6(7) . . . . ?
N6 C20 C46 C2 170.1(5) . . . . ?
C1 N10 C12 C84 0.0(10) . . . . ?
C1 N10 C12 C85 -179.0(6) . . . . ?
C1 C45 C17 C84 1.2(11) . . . . ?
C4 N9 C36 C52 172.6(6) . . . . ?
C4 N9 C36 C64 49.0(8) . . . . ?
C4 C1 C45 C17 -174.7(7) . . . . ?
C6 N12 C18 C26 168.3(5) . . . . ?
C6 N12 C18 C34 46.0(8) . . . . ?
C6 C28 N7 Gd1 -12.8(7) . . . . ?
C6 C28 N7 C30 175.6(6) . . . . ?
C6 C28 C23 C32 -177.3(6) . . . . ?
C8 N1 C16 C42 3.7(11) . . . . ?
C8 N1 C16 C50 -178.4(6) . . . . ?
C8 C70 C51 C42 0.7(11) . . . . ?
C10 C40 C54 C62 -1.1(11) . . . . ?
C10 C74 C15 C62 0.1(11) . . . . ?
C12 N10 C1 C4 174.5(6) . . . . ?
C12 N10 C1 C45 0.0(11) . . . . ?
C12 C84 C17 C45 -1.3(11) . . . . ?
C14 C24 C26 N11 83.3(8) . . . . ?
C14 C24 C26 C18 -40.8(8) . . . . ?
C14 C24 C80 C75 -1.4(11) . . . . ?
C14 C56 C47 C75 2.2(13) . . . . ?
C16 N1 C8 C70 -2.7(10) . . . . ?
C16 N1 C8 C49 176.4(6) . . . . ?
C16 C42 C51 C70 0.2(11) . . . . ?
C18 N12 C6 C28 -176.8(5) . . . . ?
C18 C34 C68 C35 177.1(6) . . . . ?
C18 C34 C13 C55 -177.3(6) . . . . ?
C20 N6 C49 C8 -177.5(6) . . . . ?
C20 C44 C72 C78 178.1(6) . . . . ?
C20 C44 C25 C81 -179.8(8) . . . . ?
C20 C46 C2 C29 -36.4(9) . . . . ?
C20 C46 C2 C77 145.9(7) . . . . ?
N3 C82 C33 N2 49.3(6) . . . . ?
N3 C82 C33 C27 177.3(6) . . . . ?
C22 N5 C46 C20 123.1(7) . . . . ?
C22 N5 C46 C2 -5.5(9) . . . . ?
C22 C11 C37 C71 179.5(7) . . . . ?
C24 C14 C56 C47 -1.2(12) . . . . ?
C24 C80 C75 C47 2.4(12) . . . . ?
C26 N11 C85 C12 179.1(5) . . . . ?
C26 C18 C34 C68 -64.9(7) . . . . ?
C26 C18 C34 C13 112.6(7) . . . . ?
C26 C24 C80 C75 171.0(7) . . . . ?
C34 C18 C26 N11 169.2(5) . . . . ?
C34 C18 C26 C24 -63.6(7) . . . . ?
C34 C68 C35 C31 -0.4(11) . . . . ?
C34 C13 C55 C31 0.6(11) . . . . ?
C36 N9 C4 C1 180.0(6) . . . . ?
C36 C64 C53 C65 175.7(6) . . . . ?
C38 N8 C52 C10 -9.0(8) . . . . ?
C38 N8 C52 C36 117.6(6) . . . . ?
C38 C30 N7 Gd1 11.9(7) . . . . ?
C38 C30 N7 C28 -176.3(5) . . . . ?
C38 C30 C3 C32 178.3(6) . . . . ?
C40 C10 C52 N8 -91.0(7) . . . . ?
C40 C10 C52 C36 146.7(6) . . . . ?
C40 C10 C74 C15 -0.7(10) . . . . ?
C40 C54 C62 C15 0.5(11) . . . . ?
C42 C16 C50 N2 174.5(7) . . . . ?
C44 C20 C46 N5 163.2(5) . . . . ?
C44 C20 C46 C2 -67.3(7) . . . . ?
C44 C72 C78 C19 0.3(12) . . . . ?
C44 C25 C81 C19 3.0(14) . . . . ?
C46 N5 C22 C11 175.5(6) . . . . ?
C46 C20 C44 C72 123.5(7) . . . . ?
C46 C20 C44 C25 -59.4(8) . . . . ?
C46 C2 C77 C21 178.9(8) . . . . ?
C48 C82 C33 N2 174.3(5) . . . . ?
C48 C82 C33 C27 -57.7(8) . . . . ?
C48 C7 C67 C63 -0.3(12) . . . . ?
C48 C73 C39 C63 -0.5(12) . . . . ?
C50 N2 C33 C82 100.9(7) . . . . ?
C50 N2 C33 C27 -28.6(10) . . . . ?
C50 C16 C42 C51 179.7(7) . . . . ?
C52 N8 C38 C30 178.1(5) . . . . ?
C52 C10 C40 C54 179.7(6) . . . . ?
C52 C10 C74 C15 -179.2(7) . . . . ?
C52 C36 C64 C60 -51.8(8) . . . . ?
C52 C36 C64 C53 132.3(6) . . . . ?
C54 C62 C15 C74 0.0(11) . . . . ?
N7 C28 C23 C32 1.6(10) . . . . ?
N7 C30 C38 N8 -4.6(9) . . . . ?
N7 C30 C3 C32 -1.1(10) . . . . ?
C56 C14 C24 C26 -171.2(6) . . . . ?
C56 C14 C24 C80 0.8(11) . . . . ?
C56 C47 C75 C80 -2.8(13) . . . . ?
C58 C76 C79 C41 -2.0(15) . . . . ?
C58 C27 C33 N2 80.1(8) . . . . ?
C58 C27 C33 C82 -43.3(9) . . . . ?
C58 C27 C83 C41 -0.3(13) . . . . ?
C60 C64 C53 C65 -0.3(10) . . . . ?
C64 C36 C52 N8 167.7(5) . . . . ?
C64 C36 C52 C10 -65.1(7) . . . . ?
C64 C60 C9 C69 2.5(12) . . . . ?
C64 C53 C65 C69 2.0(12) . . . . ?
C66 N4 C11 C22 -177.1(6) . . . . ?
C66 N4 C11 C37 1.5(10) . . . . ?
C66 C43 C71 C37 1.4(12) . . . . ?
C68 C34 C13 C55 0.3(10) . . . . ?
C70 C8 C49 N6 179.7(7) . . . . ?
C72 C44 C25 C81 -2.7(13) . . . . ?
C72 C78 C19 C81 0.2(14) . . . . ?
C74 C10 C40 C54 1.1(10) . . . . ?
C74 C10 C52 N8 87.4(8) . . . . ?
C74 C10 C52 C36 -34.8(9) . . . . ?
C76 C58 C27 C33 -175.4(6) . . . . ?
C76 C58 C27 C83 0.5(11) . . . . ?
C76 C79 C41 C83 2.1(16) . . . . ?
C78 C19 C81 C25 -1.8(15) . . . . ?
C80 C24 C26 N11 -88.9(7) . . . . ?
C80 C24 C26 C18 147.0(6) . . . . ?
C82 N3 C61 C66 -176.6(6) . . . . ?
C82 C48 C7 C67 -178.7(7) . . . . ?
C82 C48 C73 C39 179.1(7) . . . . ?
C84 C12 C85 N11 177.3(6) . . . . ?
C85 N11 C26 C18 110.7(6) . . . . ?
C85 N11 C26 C24 -18.3(8) . . . . ?
C85 C12 C84 C17 179.6(7) . . . . ?
C43 C66 C61 N3 -178.2(7) . . . . ?
C43 C71 C37 C11 -2.4(13) . . . . ?
C11 N4 C66 C43 -2.6(10) . . . . ?
C11 N4 C66 C61 174.7(6) . . . . ?
C45 C1 C4 N9 -177.5(7) . . . . ?
C23 C28 N7 Gd1 168.2(5) . . . . ?
C23 C28 N7 C30 -3.4(9) . . . . ?
C23 C32 C3 C30 -0.8(10) . . . . ?
C3 C30 C38 N8 175.9(6) . . . . ?
C3 C30 N7 Gd1 -168.6(5) . . . . ?
C3 C30 N7 C28 3.2(9) . . . . ?
C3 C32 C23 C28 0.5(10) . . . . ?
C49 N6 C20 C44 63.8(8) . . . . ?
C49 N6 C20 C46 -174.2(6) . . . . ?
C49 C8 C70 C51 -178.5(6) . . . . ?
C25 C44 C72 C78 1.0(11) . . . . ?
C13 C34 C68 C35 -0.4(10) . . . . ?
C13 C55 C31 C35 -1.4(11) . . . . ?
C53 C65 C69 C9 -1.4(13) . . . . ?
C27 C58 C76 C79 0.7(13) . . . . ?
C55 C31 C35 C68 1.3(11) . . . . ?
C7 C48 C82 N3 -124.0(7) . . . . ?
C7 C48 C82 C33 115.4(7) . . . . ?
C7 C48 C73 C39 -1.1(11) . . . . ?
C29 C59 C5 C21 0.3(13) . . . . ?
C29 C2 C77 C21 1.0(11) . . . . ?
C59 C29 C2 C46 -178.7(7) . . . . ?
C59 C29 C2 C77 -0.9(10) . . . . ?
C59 C5 C21 C77 -0.2(14) . . . . ?
C61 N3 C82 C48 38.5(8) . . . . ?
C61 N3 C82 C33 161.9(6) . . . . ?
C61 C66 C43 C71 -176.0(7) . . . . ?
C2 C29 C59 C5 0.3(12) . . . . ?
C2 C77 C21 C5 -0.5(14) . . . . ?
C65 C69 C9 C60 -0.9(13) . . . . ?
C33 N2 C50 C16 -175.5(7) . . . . ?
C33 C27 C83 C41 175.7(8) . . . . ?
C67 C63 C39 C73 1.7(13) . . . . ?
C9 C60 C64 C36 -177.9(6) . . . . ?
C9 C60 C64 C53 -1.9(11) . . . . ?
C73 C48 C82 N3 55.9(9) . . . . ?
C73 C48 C82 C33 -64.7(8) . . . . ?
C73 C48 C7 C67 1.4(11) . . . . ?
C39 C63 C67 C7 -1.3(13) . . . . ?
C79 C41 C83 C27 -1.0(15) . . . . ?
C83 C27 C33 N2 -95.8(8) . . . . ?
C83 C27 C33 C82 140.7(7) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 66 electrons were 
found in a volume of 376Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
1[CH3OH], 1[H2O] per Formula Unit 
which account for 56 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.069 0.102 0.784 18.8 0.0 ?
2 -0.069 0.602 0.216 18.8 0.0 ?
3 0.230 -0.206 0.203 151.5 30.1 '1 CH3OH,1 H2O'
4 0.443 0.555 0.732 16.9 2.6 ?
5 0.557 0.055 0.268 16.9 2.6 ?
6 0.770 0.294 0.797 151.5 30.0 '1 CH3OH,1 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT420_GdS                 
;
PROBLEM: D-H Bond Without Acceptor  O8       --H8      .     Please Check 
RESPONSE: The solvent molecules are highly disordered, which supposed to form
hydrogen bond with methanol or water molecules have been removed by 
Olex2 solvent mask procedure.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_EuR
_database_code_depnum_ccdc_archive 'CCDC 2313859'
loop_
_audit_author_name
_audit_author_address
'Yuxin Tang'
;Jilin University
China
;
_audit_update_record             
;
2024-01-28 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;
_audit_creation_date             2024-01-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        R-Eu
_chemical_formula_moiety         
'C42 H36 Cl2 Eu N6 O, C43 H38 Cl2 Eu N6 O, 2(Cl), 8(C H4 O), 1[CH3OH], 1[H2O]'
_chemical_formula_sum            'C94 H112 Cl6 Eu2 N12 O12'
_chemical_formula_weight         2118.57
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   18.1911(5)
_cell_length_b                   10.6843(2)
_cell_length_c                   25.5720(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.6420(10)
_cell_angle_gamma                90
_cell_volume                     4867.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    180.0
_cell_measurement_theta_max      25.040
_cell_measurement_theta_min      2.524
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.506
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0935 before and 0.0690 after correction.
The Ratio of minimum to maximum transmission is 0.8104.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_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  0.0464
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            54896
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.078
_diffrn_reflns_theta_min         2.072
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.993
_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_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_full    0.971
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                16172
_reflns_number_total             17147
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.641
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 
;
 Flack x determined using 7119 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.005(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1112
_refine_ls_number_reflns         17147
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.058
_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)+(0.0304P)²+5.4342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0817
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H) groups, All O(H) groups, All O(H,H)
  groups
2. Restrained distances
 O1-H1
 0.87 with sigma of 0.01
 O11-C94
 1.25 with sigma of 0.02
 O91-C8
 1.45 with sigma of 0.02
 O9-C92
 1.33 with sigma of 0.02
 O7-C90
 1.43 with sigma of 0.02
 Eu2-H1
 3.087911 with sigma of 0.02
 C9-H1
 1.921174 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C94) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(O91)
\\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(C90) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O9) \\sim Ueq, Uanis(C92) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Others
 Fixed Y: Eu1(1.22142)
5.a Everything fixed:
 O91, H91, H9, H4A, H5A
5.b Riding coordinates:
 C87(H87A,H87B,H87C), C94(H94A,H94B,H94C)
5.c Rotating group:
 O2(H2A,H2B)
5.d Ternary CH refined with riding coordinates:
 C10(H10), C20(H20), C26(H26), C36(H36), C42(H42), C54(H54), C70(H70), C67(H67)
5.e Aromatic/amide H refined with riding coordinates:
 C4(H4), C12(H12), C18(H18), C24(H24), C28(H28), C30(H30), C32(H32), C34(H34),
 C44(H44), C46(H46), C48(H48), C50(H50), C56(H56), C58(H58), C62(H62), C66(H66),
  C72(H72), C74(H74), C76(H76), C82(H82), C85(H85), C43(H43), C11(H11),
 C45(H45), C23(H23), C47(H47), C3(H3), C49(H49), C25(H25), C51(H51), C13(H13),
 C53(H53), C27(H27), C55(H55), C7(H7), C57(H57), C29(H29), C59(H59), C15(H15),
 C61(H61), C31(H31), C63(H63), C2(H2), C65(H65), C33(H33), C69(H69), C35(H35),
 C71(H71), C73(H73), C37(H37), C75(H75), C19(H19), C77(H77), C39(H39), C79(H79),
  C5(H5), C81(H81), C41(H41), C83(H83), C21(H21)
5.f Tetrahedral OH refined with riding coordinates:
 O11(H11A)
5.g Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C86(H86A,H86B,H86C), C88(H88A,H88B,H88C), C89(H89A,H89B,
 H89C), C90(H90A,H90B,H90C), C8(H8A,H8B,H8C), C92(H92A,H92B,H92C)
5.h Idealised tetrahedral OH refined as rotating group:
 O3(H3A), O6(H6), O7(H7A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.77035(2) 1.2214 0.07855(2) 0.01712(9) Uani 1 1 d . . . . .
Eu2 Eu 0.73056(2) 0.83201(4) 0.41288(2) 0.02031(10) Uani 1 1 d D . . . .
Cl4 Cl 0.79301(12) 0.98894(18) 0.11754(7) 0.0276(4) Uani 1 1 d . . . . .
Cl3 Cl 0.79419(11) 1.47174(17) 0.09281(7) 0.0300(4) Uani 1 1 d . . . . .
Cl2 Cl 0.72062(11) 1.07654(19) 0.38370(7) 0.0276(4) Uani 1 1 d . . . . .
Cl1 Cl 0.73111(13) 0.66651(19) 0.49219(7) 0.0354(5) Uani 1 1 d . . . . .
Cl6 Cl 0.42839(13) 0.9526(2) 0.14602(10) 0.0491(6) Uani 1 1 d . . . . .
O2 O 0.7185(3) 1.3262(5) -0.00499(17) 0.0304(11) Uani 1 1 d . . . . .
H2A H 0.7291 1.4056 -0.0157 0.046 Uiso 1 1 d R U . . .
H2B H 0.6839 1.2949 -0.0333 0.046 Uiso 1 1 d R U . . .
N4 N 0.7568(4) 0.9674(6) 0.4992(2) 0.0218(14) Uani 1 1 d . . . . .
N1 N 0.6975(3) 0.8468(6) 0.3090(2) 0.0218(13) Uani 1 1 d . . . . .
N9 N 0.9111(3) 1.2441(5) 0.1324(2) 0.0188(13) Uani 1 1 d . . . . .
N12 N 0.6333(3) 1.1300(5) 0.0389(2) 0.0188(12) Uani 1 1 d . . . . .
N8 N 0.8791(3) 1.1947(5) 0.0292(2) 0.0210(14) Uani 1 1 d . . . . .
N6 N 0.8409(3) 0.8319(6) 0.3582(2) 0.0232(12) Uani 1 1 d . . . . .
N3 N 0.6153(3) 0.9038(6) 0.4547(2) 0.0229(13) Uani 1 1 d . . . . .
N5 N 0.8682(3) 0.8595(5) 0.4624(2) 0.0224(13) Uani 1 1 d . . . . .
N11 N 0.6595(3) 1.2716(5) 0.1249(2) 0.0206(13) Uani 1 1 d . . . . .
N10 N 0.7970(3) 1.2425(5) 0.1838(2) 0.0187(13) Uani 1 1 d . . . . .
O1 O 0.7428(3) 0.6215(5) 0.37082(19) 0.0297(12) Uani 1 1 d D . . . .
H1 H 0.759(4) 0.616(3) 0.3410(18) 0.045 Uiso 1 1 d D U . . .
N2 N 0.5960(4) 0.7768(6) 0.3640(2) 0.0234(14) Uani 1 1 d . . . . .
C1 C 0.7499(4) 0.8819(7) 0.2816(3) 0.0232(16) Uani 1 1 d . . . . .
C4 C 1.0156(5) 1.4780(8) 0.1258(3) 0.0327(19) Uani 1 1 d . . . . .
H4 H 0.9684 1.5032 0.1053 0.039 Uiso 1 1 calc R U . . .
C6 C 0.4970(4) 1.1949(6) 0.0118(3) 0.0233(15) Uani 1 1 d . . . . .
C93 C 0.8661(4) 1.2278(8) 0.2127(2) 0.0214(14) Uani 1 1 d . . . . .
C10 C 0.9222(4) 0.8194(7) 0.3843(3) 0.0247(15) Uani 1 1 d . . . . .
H10 H 0.9474 0.9020 0.3826 0.030 Uiso 1 1 calc R U . . .
C12 C 0.6258(4) 1.0438(7) 0.0047(3) 0.0220(15) Uani 1 1 d . . . . .
H12 H 0.5779 1.0069 -0.0072 0.026 Uiso 1 1 calc R U . . .
C14 C 1.0042(4) 1.2703(7) 0.0122(3) 0.0235(16) Uani 1 1 d . . . . .
C16 C 1.0334(4) 1.3519(8) 0.1312(3) 0.0249(17) Uani 1 1 d . . . . .
C18 C 0.4853(4) 1.2728(8) 0.1444(3) 0.0321(18) Uani 1 1 d . . . . .
H18 H 0.4872 1.1843 0.1413 0.039 Uiso 1 1 calc R U . . .
C20 C 0.5862(4) 1.2957(6) 0.0890(3) 0.0197(15) Uani 1 1 d . . . . .
H20 H 0.5948 1.3606 0.0627 0.024 Uiso 1 1 calc R U . . .
C22 C 0.5280(4) 1.3474(8) 0.1176(3) 0.0262(16) Uani 1 1 d . . . . .
C24 C 0.8865(4) 0.9293(7) 0.5032(3) 0.0259(16) Uani 1 1 d . . . . .
H24 H 0.9377 0.9379 0.5203 0.031 Uiso 1 1 calc R U . . .
C26 C 0.9763(4) 1.2518(7) 0.1059(3) 0.0216(16) Uani 1 1 d . . . . .
H26 H 1.0021 1.1687 0.1092 0.026 Uiso 1 1 calc R U . . .
C28 C 0.5039(4) 1.2736(7) -0.0301(3) 0.0284(17) Uani 1 1 d . . . . .
H28 H 0.5508 1.3113 -0.0312 0.034 Uiso 1 1 calc R U . . .
C30 C 0.6648(4) 1.2662(6) 0.1749(3) 0.0216(15) Uani 1 1 d . . . . .
H30 H 0.6216 1.2755 0.1901 0.026 Uiso 1 1 calc R U . . .
C32 C 0.7453(5) 0.8673(7) -0.0732(3) 0.0294(18) Uani 1 1 d . . . . .
H32 H 0.7430 0.7993 -0.0974 0.035 Uiso 1 1 calc R U . . .
C34 C 1.0001(4) 1.3481(8) -0.0317(3) 0.0299(17) Uani 1 1 d . . . . .
H34 H 0.9601 1.4067 -0.0397 0.036 Uiso 1 1 calc R U . . .
C36 C 0.9461(4) 1.2793(6) 0.0460(3) 0.0193(14) Uani 1 1 d . . . . .
H36 H 0.9271 1.3674 0.0433 0.023 Uiso 1 1 calc R U . . .
C38 C 0.4918(4) 0.8358(8) 0.4757(3) 0.0289(16) Uani 1 1 d . . . . .
C40 C 0.9618(4) 0.7216(9) 0.3566(3) 0.0303(16) Uani 1 1 d . . . . .
C42 C 0.5646(4) 1.1732(7) 0.0573(3) 0.0220(15) Uani 1 1 d . . . . .
H42 H 0.5508 1.1088 0.0820 0.026 Uiso 1 1 calc R U . . .
C44 C 0.4104(5) 0.7535(10) 0.3443(3) 0.040(2) Uani 1 1 d . . . . .
H44 H 0.4126 0.8424 0.3454 0.048 Uiso 1 1 calc R U . . .
C46 C 0.6248(4) 0.9795(7) 0.4939(3) 0.0255(17) Uani 1 1 d . . . . .
H46 H 0.5828 1.0096 0.5070 0.031 Uiso 1 1 calc R U . . .
C48 C 0.9262(4) 1.2347(9) 0.1832(3) 0.0259(17) Uani 1 1 d . . . . .
H48 H 0.9770 1.2323 0.2018 0.031 Uiso 1 1 calc R U . . .
C50 C 0.5717(4) 0.8051(8) 0.3160(3) 0.028(2) Uani 1 1 d . . . . .
H50 H 0.5198 0.7982 0.3007 0.033 Uiso 1 1 calc R U . . .
C52 C 0.8128(4) 1.0335(7) -0.0226(3) 0.0220(16) Uani 1 1 d . . . . .
C54 C 0.9265(4) 0.7850(7) 0.4428(3) 0.0236(16) Uani 1 1 d . . . . .
H54 H 0.9104 0.6955 0.4431 0.028 Uiso 1 1 calc R U . . .
C56 C 0.8793(4) 1.1117(7) -0.0061(2) 0.0198(15) Uani 1 1 d . . . . .
H56 H 0.9221 1.1005 -0.0217 0.024 Uiso 1 1 calc R U . . .
C58 C 0.7311(5) 0.9236(7) 0.2285(3) 0.0275(17) Uani 1 1 d . . . . .
H58 H 0.7690 0.9482 0.2099 0.033 Uiso 1 1 calc R U . . .
C60 C 0.7012(5) 1.0200(7) 0.5187(3) 0.0241(17) Uani 1 1 d . . . . .
C62 C 0.4397(5) 1.3265(11) 0.1760(3) 0.044(2) Uani 1 1 d . . . . .
H62 H 0.4108 1.2747 0.1944 0.053 Uiso 1 1 calc R U . . .
C64 C 0.7391(4) 1.2451(6) 0.2093(3) 0.0216(15) Uani 1 1 d . . . . .
C66 C 0.8273(4) 0.8718(7) 0.3105(3) 0.0248(16) Uani 1 1 d . . . . .
H66 H 0.8674 0.8950 0.2937 0.030 Uiso 1 1 calc R U . . .
C68 C 0.6894(4) 0.9994(6) -0.0168(3) 0.0207(15) Uani 1 1 d . . . . .
C70 C 0.5367(4) 0.8606(7) 0.4332(3) 0.0253(16) Uani 1 1 d . . . . .
H70 H 0.5103 0.9267 0.4088 0.030 Uiso 1 1 calc R U . . .
C72 C 0.7486(4) 1.2323(8) 0.2644(3) 0.0296(16) Uani 1 1 d . . . . .
H72 H 0.7067 1.2362 0.2814 0.036 Uiso 1 1 calc R U . . .
C74 C 0.6021(5) 0.8898(7) 0.2306(3) 0.0306(18) Uani 1 1 d . . . . .
H74 H 0.5505 0.8908 0.2138 0.037 Uiso 1 1 calc R U . . .
C76 C 0.3464(5) 0.6932(10) 0.3155(3) 0.047(3) Uani 1 1 d . . . . .
H76 H 0.3048 0.7413 0.2979 0.057 Uiso 1 1 calc R U . . .
C78 C 1.0042(4) 0.7908(7) 0.4766(3) 0.0271(17) Uani 1 1 d . . . . .
C80 C 0.6255(4) 0.8495(8) 0.2833(3) 0.0283(18) Uani 1 1 d . . . . .
C82 C 1.0522(5) 1.3433(9) -0.0639(3) 0.0365(19) Uani 1 1 d . . . . .
H82 H 1.0485 1.3987 -0.0933 0.044 Uiso 1 1 calc R U . . .
C84 C 0.8279(4) 0.9963(7) 0.5237(3) 0.0263(16) Uani 1 1 d . . . . .
N7 N 0.7526(4) 1.0641(6) -0.0012(2) 0.0202(13) Uani 1 1 d . . . . .
C85 C 1.0575(5) 0.8803(8) 0.4697(3) 0.0338(19) Uani 1 1 d . . . . .
H85 H 1.0454 0.9399 0.4417 0.041 Uiso 1 1 calc R U . . .
C43 C 0.5232(4) 1.4776(7) 0.1224(3) 0.0315(18) Uani 1 1 d . . . . .
H43 H 0.5511 1.5301 0.1037 0.038 Uiso 1 1 calc R U . . .
C11 C 1.0547(6) 0.6671(11) 0.3060(4) 0.050(3) Uani 1 1 d . . . . .
H11 H 1.0949 0.6914 0.2895 0.060 Uiso 1 1 calc R U . . .
C45 C 1.0636(5) 1.1842(7) 0.0223(3) 0.0268(18) Uani 1 1 d . . . . .
H45 H 1.0685 1.1300 0.0523 0.032 Uiso 1 1 calc R U . . .
C23 C 1.0201(5) 0.7571(9) 0.3318(3) 0.039(2) Uani 1 1 d . . . . .
H23 H 1.0359 0.8420 0.3326 0.047 Uiso 1 1 calc R U . . .
C47 C 0.4287(5) 1.1389(8) 0.0129(3) 0.0306(18) Uani 1 1 d . . . . .
H47 H 0.4241 1.0838 0.0412 0.037 Uiso 1 1 calc R U . . .
C3 C 1.1008(5) 1.3153(9) 0.1627(3) 0.0336(19) Uani 1 1 d . . . . .
H3 H 1.1133 1.2291 0.1671 0.040 Uiso 1 1 calc R U . . .
C49 C 0.8208(4) 1.2136(8) 0.2941(3) 0.0311(16) Uani 1 1 d . . . . .
H49 H 0.8289 1.2021 0.3317 0.037 Uiso 1 1 calc R U . . .
C25 C 0.4240(5) 0.8950(8) 0.4735(3) 0.036(2) Uani 1 1 d . . . . .
H25 H 0.4066 0.9538 0.4460 0.043 Uiso 1 1 calc R U . . .
C51 C 0.9384(5) 0.5986(9) 0.3534(4) 0.044(2) Uani 1 1 d . . . . .
H51 H 0.8972 0.5748 0.3688 0.053 Uiso 1 1 calc R U . . .
C13 C 0.3665(5) 1.1635(9) -0.0279(3) 0.038(2) Uani 1 1 d . . . . .
H13 H 0.3196 1.1252 -0.0272 0.045 Uiso 1 1 calc R U . . .
C53 C 0.6567(5) 0.9281(7) 0.2040(3) 0.0317(18) Uani 1 1 d . . . . .
H53 H 0.6429 0.9579 0.1684 0.038 Uiso 1 1 calc R U . . .
C27 C 1.1276(5) 0.8834(9) 0.5029(4) 0.045(2) Uani 1 1 d . . . . .
H27 H 1.1626 0.9461 0.4980 0.054 Uiso 1 1 calc R U . . .
C55 C 0.4421(5) 1.2971(7) -0.0704(3) 0.0354(19) Uani 1 1 d . . . . .
H55 H 0.4469 1.3504 -0.0992 0.042 Uiso 1 1 calc R U . . .
C7 C 0.4364(6) 1.4541(11) 0.1804(4) 0.057(3) Uani 1 1 d . . . . .
H7 H 0.4050 1.4905 0.2018 0.068 Uiso 1 1 calc R U . . .
C57 C 0.8108(4) 0.9356(8) -0.0579(3) 0.0259(17) Uani 1 1 d . . . . .
H57 H 0.8540 0.9151 -0.0717 0.031 Uiso 1 1 calc R U . . .
C29 C 0.3811(6) 0.8691(9) 0.5114(4) 0.045(2) Uani 1 1 d . . . . .
H29 H 0.3337 0.9083 0.5092 0.054 Uiso 1 1 calc R U . . .
C59 C 1.1103(5) 1.2564(8) -0.0530(3) 0.034(2) Uani 1 1 d . . . . .
H59 H 1.1464 1.2526 -0.0750 0.041 Uiso 1 1 calc R U . . .
C15 C 0.6838(4) 0.8995(7) -0.0528(3) 0.0246(16) Uani 1 1 d . . . . .
H15 H 0.6381 0.8547 -0.0629 0.030 Uiso 1 1 calc R U . . .
C61 C 0.4075(6) 0.7861(9) 0.5523(4) 0.046(3) Uani 1 1 d . . . . .
H61 H 0.3786 0.7687 0.5785 0.055 Uiso 1 1 calc R U . . .
C31 C 1.1155(5) 1.1767(8) -0.0107(3) 0.032(2) Uani 1 1 d . . . . .
H31 H 1.1546 1.1163 -0.0038 0.038 Uiso 1 1 calc R U . . .
C63 C 0.5184(5) 0.7533(7) 0.5171(3) 0.0329(19) Uani 1 1 d . . . . .
H63 H 0.5658 0.7139 0.5193 0.039 Uiso 1 1 calc R U . . .
C2 C 0.3733(5) 1.2430(9) -0.0687(3) 0.040(2) Uani 1 1 d . . . . .
H2 H 0.3307 1.2612 -0.0959 0.047 Uiso 1 1 calc R U . . .
C65 C 0.8804(4) 1.2119(7) 0.2683(2) 0.0240(15) Uani 1 1 d . . . . .
H65 H 0.9302 1.2003 0.2878 0.029 Uiso 1 1 calc R U . . .
C33 C 1.0666(6) 1.5680(9) 0.1504(4) 0.044(2) Uani 1 1 d . . . . .
H33 H 1.0550 1.6544 0.1454 0.053 Uiso 1 1 calc R U . . .
C67 C 0.5435(4) 0.7426(7) 0.3999(3) 0.0266(17) Uani 1 1 d . . . . .
H67 H 0.5700 0.6784 0.4254 0.032 Uiso 1 1 calc R U . . .
C17 C 0.4707(5) 0.6826(8) 0.3712(3) 0.030(2) Uani 1 1 d . . . . .
C69 C 1.0247(5) 0.7054(8) 0.5172(3) 0.043(2) Uani 1 1 d . . . . .
H69 H 0.9899 0.6431 0.5228 0.051 Uiso 1 1 calc R U . . .
C35 C 0.7135(5) 1.1058(8) 0.5615(3) 0.034(2) Uani 1 1 d . . . . .
H35 H 0.6726 1.1415 0.5743 0.041 Uiso 1 1 calc R U . . .
C71 C 1.1501(5) 1.4058(11) 0.1878(3) 0.046(3) Uani 1 1 d . . . . .
H71 H 1.1964 1.3810 0.2098 0.055 Uiso 1 1 calc R U . . .
C9 C 0.7034(6) 0.5068(8) 0.3761(4) 0.050(2) Uani 1 1 d D . . . .
H9A H 0.6526 0.5115 0.3544 0.076 Uiso 1 1 calc R U . . .
H9B H 0.7006 0.4944 0.4137 0.076 Uiso 1 1 calc R U . . .
H9C H 0.7303 0.4365 0.3640 0.076 Uiso 1 1 calc R U . . .
C73 C 0.3436(6) 0.5659(12) 0.3127(4) 0.058(3) Uani 1 1 d . . . . .
H73 H 0.3012 0.5248 0.2921 0.069 Uiso 1 1 calc R U . . .
C37 C 1.1328(6) 1.5322(10) 0.1814(4) 0.050(3) Uani 1 1 d . . . . .
H37 H 1.1672 1.5934 0.1987 0.060 Uiso 1 1 calc R U . . .
C75 C 0.4038(6) 0.4970(11) 0.3407(5) 0.061(3) Uani 1 1 d . . . . .
H75 H 0.4017 0.4082 0.3395 0.073 Uiso 1 1 calc R U . . .
C19 C 1.1473(5) 0.7974(8) 0.5429(4) 0.048(2) Uani 1 1 d . . . . .
H19 H 1.1958 0.7990 0.5653 0.058 Uiso 1 1 calc R U . . .
C77 C 0.7861(5) 1.1362(9) 0.5842(3) 0.040(2) Uani 1 1 d . . . . .
H77 H 0.7964 1.1966 0.6120 0.048 Uiso 1 1 calc R U . . .
C39 C 0.4762(5) 0.7284(9) 0.5550(3) 0.043(2) Uani 1 1 d . . . . .
H39 H 0.4944 0.6713 0.5831 0.052 Uiso 1 1 calc R U . . .
C79 C 1.0955(6) 0.7084(9) 0.5502(4) 0.058(3) Uani 1 1 d . . . . .
H79 H 1.1083 0.6486 0.5781 0.069 Uiso 1 1 calc R U . . .
C5 C 0.8443(5) 1.0779(8) 0.5663(3) 0.0365(19) Uani 1 1 d . . . . .
H5 H 0.8949 1.0939 0.5831 0.044 Uiso 1 1 calc R U . . .
C81 C 0.4656(5) 0.5544(9) 0.3695(4) 0.040(2) Uani 1 1 d . . . . .
H81 H 0.5056 0.5052 0.3887 0.048 Uiso 1 1 calc R U . . .
C41 C 1.0336(6) 0.5500(12) 0.3037(4) 0.061(3) Uani 1 1 d . . . . .
H41 H 1.0585 0.4914 0.2854 0.073 Uiso 1 1 calc R U . . .
C83 C 0.4785(5) 1.5302(9) 0.1539(4) 0.047(2) Uani 1 1 d . . . . .
H83 H 0.4765 1.6186 0.1575 0.057 Uiso 1 1 calc R U . . .
C21 C 0.9742(6) 0.5085(10) 0.3279(5) 0.064(3) Uani 1 1 d . . . . .
H21 H 0.9596 0.4230 0.3268 0.077 Uiso 1 1 calc R U . . .
Cl5 Cl 0.8075(4) 0.3670(7) 0.7632(2) 0.179(3) Uani 1 1 d . . . . .
O3 O 0.3372(4) 0.7245(6) 0.1009(2) 0.0483(15) Uani 1 1 d . . . . .
H3A H 0.3688 0.7784 0.1146 0.072 Uiso 1 1 calc R U . . .
C86 C 0.2903(6) 0.6912(10) 0.1389(4) 0.059(3) Uani 1 1 d . . . . .
H86A H 0.3087 0.7343 0.1728 0.088 Uiso 1 1 calc R U . . .
H86B H 0.2923 0.6005 0.1448 0.088 Uiso 1 1 calc R U . . .
H86C H 0.2383 0.7165 0.1246 0.088 Uiso 1 1 calc R U . . .
O4 O 0.2784(4) 1.0389(7) 0.0714(3) 0.0553(18) Uani 1 1 d . . . . .
C87 C 0.2231(7) 1.0119(12) 0.1035(5) 0.071(3) Uani 1 1 d . . . . .
H87A H 0.2159 1.0863 0.1243 0.106 Uiso 1 1 d R U . . .
H87B H 0.2400 0.9421 0.1278 0.106 Uiso 1 1 d R U . . .
H87C H 0.1755 0.9897 0.0798 0.106 Uiso 1 1 d R U . . .
O5 O 0.8552(5) 0.5475(7) 0.2094(2) 0.066(2) Uani 1 1 d . . . . .
C88 C 0.8826(6) 0.6628(10) 0.2002(4) 0.057(3) Uani 1 1 d . . . . .
H88A H 0.9227 0.6533 0.1800 0.085 Uiso 1 1 calc R U . . .
H88B H 0.9027 0.7039 0.2344 0.085 Uiso 1 1 calc R U . . .
H88C H 0.8421 0.7139 0.1797 0.085 Uiso 1 1 calc R U . . .
O6 O 0.7511(5) 0.5750(7) 0.2685(3) 0.063(2) Uani 1 1 d . . . . .
H6 H 0.7857 0.5394 0.2568 0.094 Uiso 1 1 calc R U . . .
C89 C 0.6844(8) 0.5715(10) 0.2291(4) 0.080(4) Uani 1 1 d . . . . .
H89A H 0.6690 0.6570 0.2181 0.120 Uiso 1 1 calc R U . . .
H89B H 0.6446 0.5308 0.2437 0.120 Uiso 1 1 calc R U . . .
H89C H 0.6931 0.5242 0.1981 0.120 Uiso 1 1 calc R U . . .
O7 O 0.4671(8) 1.0621(12) 0.3267(4) 0.122(4) Uani 1 1 d D U . . .
H7A H 0.4330 1.0332 0.3026 0.183 Uiso 1 1 calc R U . . .
C90 C 0.5178(8) 1.1379(13) 0.3028(5) 0.085(4) Uani 1 1 d D U . . .
H90A H 0.5693 1.1264 0.3227 0.128 Uiso 1 1 calc R U . . .
H90B H 0.5037 1.2263 0.3039 0.128 Uiso 1 1 calc R U . . .
H90C H 0.5145 1.1122 0.2656 0.128 Uiso 1 1 calc R U . . .
C8 C 0.7615(8) 0.4595(12) 0.6223(5) 0.085(4) Uani 1 1 d D U . . .
H8A H 0.7841 0.4959 0.5941 0.128 Uiso 1 1 calc R U . . .
H8B H 0.7292 0.5219 0.6346 0.128 Uiso 1 1 calc R U . . .
H8C H 0.7314 0.3863 0.6083 0.128 Uiso 1 1 calc R U . . .
O91 O 0.8163 0.4243 0.6637 0.165 Uani 1 1 d D U . . .
H91 H 0.7967 0.4134 0.6904 0.248 Uiso 1 1 d . U . . .
O11 O 1.0635(10) 1.0082(11) 0.1767(6) 0.166(6) Uani 1 1 d D U . . .
H11A H 1.0797 0.9534 0.1583 0.249 Uiso 1 1 calc R U . . .
C94 C 1.0107(18) 0.953(4) 0.2038(13) 0.287(19) Uani 1 1 d D U . . .
H94A H 0.9607 0.9758 0.1837 0.430 Uiso 1 1 d R U . . .
H94B H 1.0167 0.9832 0.2406 0.430 Uiso 1 1 d R U . . .
H94C H 1.0164 0.8620 0.2038 0.430 Uiso 1 1 d R U . . .
O9 O 0.9566(8) 0.6028(14) 0.6456(6) 0.152(5) Uani 1 1 d D U . . .
H9 H 0.9909 0.5802 0.6259 0.228 Uiso 1 1 d . U . . .
C92 C 0.9240(13) 0.717(2) 0.6182(9) 0.175(9) Uani 1 1 d D U . . .
H92A H 0.9565 0.7472 0.5948 0.263 Uiso 1 1 calc R U . . .
H92B H 0.9194 0.7809 0.6447 0.263 Uiso 1 1 calc R U . . .
H92C H 0.8742 0.6975 0.5969 0.263 Uiso 1 1 calc R U . . .
H4A H 0.3208 1.0172 0.0892 0.263 Uiso 1 1 d . U . . .
H5A H 0.8355 0.5153 0.1795 0.263 Uiso 1 1 d . U . . .


_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 Cl4 2.6773(19) . ?
Eu1 Cl3 2.7222(18) . ?
Eu1 O2 2.428(4) . ?
Eu1 N9 2.662(6) . ?
Eu1 N12 2.679(6) . ?
Eu1 N8 2.568(6) . ?
Eu1 N11 2.593(6) . ?
Eu1 N10 2.648(5) . ?
Eu1 N7 2.611(6) . ?
Eu2 Cl2 2.713(2) . ?
Eu2 Cl1 2.6892(19) . ?
Eu2 N4 2.602(6) . ?
Eu2 N1 2.607(5) . ?
Eu2 N6 2.669(5) . ?
Eu2 N3 2.652(6) . ?
Eu2 N5 2.585(6) . ?
Eu2 O1 2.522(5) . ?
Eu2 N2 2.583(6) . ?
O2 H2A 0.9229 . ?
O2 H2B 0.9213 . ?
N4 C60 1.338(10) . ?
N4 C84 1.355(9) . ?
N1 C1 1.344(9) . ?
N1 C80 1.341(9) . ?
N9 C26 1.482(9) . ?
N9 C48 1.278(8) . ?
N12 C12 1.257(9) . ?
N12 C42 1.495(9) . ?
N8 C36 1.508(9) . ?
N8 C56 1.267(9) . ?
N6 C10 1.500(9) . ?
N6 C66 1.269(9) . ?
N3 C46 1.270(9) . ?
N3 C70 1.499(9) . ?
N5 C24 1.271(9) . ?
N5 C54 1.491(9) . ?
N11 C20 1.481(9) . ?
N11 C30 1.265(9) . ?
N10 C93 1.333(9) . ?
N10 C64 1.344(9) . ?
O1 H1 0.875(13) . ?
O1 C9 1.440(10) . ?
N2 C50 1.255(9) . ?
N2 C67 1.497(9) . ?
C1 C58 1.406(10) . ?
C1 C66 1.456(10) . ?
C4 H4 0.9500 . ?
C4 C16 1.386(12) . ?
C4 C33 1.396(12) . ?
C6 C28 1.388(10) . ?
C6 C42 1.530(9) . ?
C6 C47 1.384(11) . ?
C93 C48 1.450(10) . ?
C93 C65 1.402(9) . ?
C10 H10 1.0000 . ?
C10 C40 1.524(10) . ?
C10 C54 1.528(9) . ?
C12 H12 0.9500 . ?
C12 C68 1.458(10) . ?
C14 C34 1.386(10) . ?
C14 C36 1.498(10) . ?
C14 C45 1.403(11) . ?
C16 C26 1.539(10) . ?
C16 C3 1.381(11) . ?
C18 H18 0.9500 . ?
C18 C22 1.387(11) . ?
C18 C62 1.392(12) . ?
C20 H20 1.0000 . ?
C20 C22 1.509(10) . ?
C20 C42 1.548(9) . ?
C22 C43 1.400(11) . ?
C24 H24 0.9500 . ?
C24 C84 1.465(11) . ?
C26 H26 1.0000 . ?
C26 C36 1.549(9) . ?
C28 H28 0.9500 . ?
C28 C55 1.385(10) . ?
C30 H30 0.9500 . ?
C30 C64 1.473(10) . ?
C32 H32 0.9500 . ?
C32 C57 1.384(11) . ?
C32 C15 1.371(11) . ?
C34 H34 0.9500 . ?
C34 C82 1.376(10) . ?
C36 H36 1.0000 . ?
C38 C70 1.508(10) . ?
C38 C25 1.377(12) . ?
C38 C63 1.387(11) . ?
C40 C23 1.392(12) . ?
C40 C51 1.379(13) . ?
C42 H42 1.0000 . ?
C44 H44 0.9500 . ?
C44 C76 1.402(13) . ?
C44 C17 1.397(12) . ?
C46 H46 0.9500 . ?
C46 C60 1.473(11) . ?
C48 H48 0.9500 . ?
C50 H50 0.9500 . ?
C50 C80 1.486(11) . ?
C52 C56 1.462(10) . ?
C52 N7 1.359(10) . ?
C52 C57 1.378(10) . ?
C54 H54 1.0000 . ?
C54 C78 1.502(10) . ?
C56 H56 0.9500 . ?
C58 H58 0.9500 . ?
C58 C53 1.371(11) . ?
C60 C35 1.410(11) . ?
C62 H62 0.9500 . ?
C62 C7 1.370(16) . ?
C64 C72 1.393(9) . ?
C66 H66 0.9500 . ?
C68 N7 1.332(9) . ?
C68 C15 1.398(10) . ?
C70 H70 1.0000 . ?
C70 C67 1.540(10) . ?
C72 H72 0.9500 . ?
C72 C49 1.393(10) . ?
C74 H74 0.9500 . ?
C74 C80 1.398(10) . ?
C74 C53 1.374(11) . ?
C76 H76 0.9500 . ?
C76 C73 1.363(15) . ?
C78 C85 1.398(11) . ?
C78 C69 1.377(11) . ?
C82 H82 0.9500 . ?
C82 C59 1.392(12) . ?
C84 C5 1.380(10) . ?
C85 H85 0.9500 . ?
C85 C27 1.384(11) . ?
C43 H43 0.9500 . ?
C43 C83 1.375(11) . ?
C11 H11 0.9500 . ?
C11 C23 1.388(13) . ?
C11 C41 1.307(15) . ?
C45 H45 0.9500 . ?
C45 C31 1.389(11) . ?
C23 H23 0.9500 . ?
C47 H47 0.9500 . ?
C47 C13 1.401(11) . ?
C3 H3 0.9500 . ?
C3 C71 1.385(13) . ?
C49 H49 0.9500 . ?
C49 C65 1.379(10) . ?
C25 H25 0.9500 . ?
C25 C29 1.389(12) . ?
C51 H51 0.9500 . ?
C51 C21 1.395(13) . ?
C13 H13 0.9500 . ?
C13 C2 1.371(13) . ?
C53 H53 0.9500 . ?
C27 H27 0.9500 . ?
C27 C19 1.368(13) . ?
C55 H55 0.9500 . ?
C55 C2 1.387(12) . ?
C7 H7 0.9500 . ?
C7 C83 1.384(15) . ?
C57 H57 0.9500 . ?
C29 H29 0.9500 . ?
C29 C61 1.382(14) . ?
C59 H59 0.9500 . ?
C59 C31 1.365(12) . ?
C15 H15 0.9500 . ?
C61 H61 0.9500 . ?
C61 C39 1.383(14) . ?
C31 H31 0.9500 . ?
C63 H63 0.9500 . ?
C63 C39 1.379(11) . ?
C2 H2 0.9500 . ?
C65 H65 0.9500 . ?
C33 H33 0.9500 . ?
C33 C37 1.356(14) . ?
C67 H67 1.0000 . ?
C67 C17 1.521(11) . ?
C17 C81 1.373(12) . ?
C69 H69 0.9500 . ?
C69 C79 1.391(12) . ?
C35 H35 0.9500 . ?
C35 C77 1.371(12) . ?
C71 H71 0.9500 . ?
C71 C37 1.389(15) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C73 H73 0.9500 . ?
C73 C75 1.391(16) . ?
C37 H37 0.9500 . ?
C75 H75 0.9500 . ?
C75 C81 1.360(13) . ?
C19 H19 0.9500 . ?
C19 C79 1.376(14) . ?
C77 H77 0.9500 . ?
C77 C5 1.382(12) . ?
C39 H39 0.9500 . ?
C79 H79 0.9500 . ?
C5 H5 0.9500 . ?
C81 H81 0.9500 . ?
C41 H41 0.9500 . ?
C41 C21 1.420(16) . ?
C83 H83 0.9500 . ?
C21 H21 0.9500 . ?
O3 H3A 0.8400 . ?
O3 C86 1.459(12) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
O4 C87 1.450(13) . ?
O4 H4A 0.8438 . ?
C87 H87A 0.9799 . ?
C87 H87B 0.9798 . ?
C87 H87C 0.9804 . ?
O5 C88 1.368(12) . ?
O5 H5A 0.8503 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
O6 H6 0.8400 . ?
O6 C89 1.413(13) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
O7 H7A 0.8400 . ?
O7 C90 1.452(15) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 O91 1.352(11) . ?
O91 H91 0.8399 . ?
O11 H11A 0.8400 . ?
O11 C94 1.42(2) . ?
C94 H94A 0.9799 . ?
C94 H94B 0.9792 . ?
C94 H94C 0.9801 . ?
O9 H9 0.9097 . ?
O9 C92 1.467(19) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?

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
Cl4 Eu1 Cl3 148.56(6) . . ?
Cl4 Eu1 N12 82.21(13) . . ?
O2 Eu1 Cl4 139.36(13) . . ?
O2 Eu1 Cl3 71.82(13) . . ?
O2 Eu1 N9 125.13(17) . . ?
O2 Eu1 N12 70.61(17) . . ?
O2 Eu1 N8 79.65(18) . . ?
O2 Eu1 N11 96.13(18) . . ?
O2 Eu1 N10 144.56(17) . . ?
O2 Eu1 N7 69.20(18) . . ?
N9 Eu1 Cl4 80.33(13) . . ?
N9 Eu1 Cl3 74.38(13) . . ?
N9 Eu1 N12 162.44(17) . . ?
N12 Eu1 Cl3 121.32(13) . . ?
N8 Eu1 Cl4 90.21(13) . . ?
N8 Eu1 Cl3 93.29(13) . . ?
N8 Eu1 N9 60.52(17) . . ?
N8 Eu1 N12 121.58(17) . . ?
N8 Eu1 N11 174.19(18) . . ?
N8 Eu1 N10 120.52(18) . . ?
N8 Eu1 N7 62.04(18) . . ?
N11 Eu1 Cl4 95.58(13) . . ?
N11 Eu1 Cl3 81.56(13) . . ?
N11 Eu1 N9 120.05(17) . . ?
N11 Eu1 N12 59.89(18) . . ?
N11 Eu1 N10 61.14(18) . . ?
N11 Eu1 N7 120.32(19) . . ?
N10 Eu1 Cl4 73.58(13) . . ?
N10 Eu1 Cl3 77.80(13) . . ?
N10 Eu1 N9 60.46(17) . . ?
N10 Eu1 N12 112.44(17) . . ?
N7 Eu1 Cl4 71.28(14) . . ?
N7 Eu1 Cl3 136.73(14) . . ?
N7 Eu1 N9 114.61(18) . . ?
N7 Eu1 N12 60.70(18) . . ?
N7 Eu1 N10 144.79(18) . . ?
Cl1 Eu2 Cl2 146.15(6) . . ?
N4 Eu2 Cl2 71.86(14) . . ?
N4 Eu2 Cl1 75.72(14) . . ?
N4 Eu2 N1 142.76(19) . . ?
N4 Eu2 N6 114.61(19) . . ?
N4 Eu2 N3 61.38(19) . . ?
N1 Eu2 Cl2 70.90(14) . . ?
N1 Eu2 Cl1 140.63(15) . . ?
N1 Eu2 N6 60.62(17) . . ?
N1 Eu2 N3 110.81(17) . . ?
N6 Eu2 Cl2 82.63(15) . . ?
N6 Eu2 Cl1 120.42(15) . . ?
N3 Eu2 Cl2 79.52(14) . . ?
N3 Eu2 Cl1 76.63(13) . . ?
N3 Eu2 N6 162.02(19) . . ?
N5 Eu2 Cl2 91.70(14) . . ?
N5 Eu2 Cl1 81.33(13) . . ?
N5 Eu2 N4 61.80(19) . . ?
N5 Eu2 N1 119.60(18) . . ?
N5 Eu2 N6 59.99(17) . . ?
N5 Eu2 N3 122.39(17) . . ?
O1 Eu2 Cl2 138.44(12) . . ?
O1 Eu2 Cl1 75.40(12) . . ?
O1 Eu2 N4 147.22(18) . . ?
O1 Eu2 N1 68.99(18) . . ?
O1 Eu2 N6 68.64(19) . . ?
O1 Eu2 N3 125.11(18) . . ?
O1 Eu2 N5 98.63(18) . . ?
O1 Eu2 N2 75.32(19) . . ?
N2 Eu2 Cl2 94.76(15) . . ?
N2 Eu2 Cl1 94.22(14) . . ?
N2 Eu2 N4 122.08(19) . . ?
N2 Eu2 N1 61.29(18) . . ?
N2 Eu2 N6 119.11(17) . . ?
N2 Eu2 N3 60.80(18) . . ?
N2 Eu2 N5 173.31(19) . . ?
Eu1 O2 H2A 128.1 . . ?
Eu1 O2 H2B 127.4 . . ?
H2A O2 H2B 104.5 . . ?
C60 N4 Eu2 121.8(5) . . ?
C60 N4 C84 117.0(6) . . ?
C84 N4 Eu2 120.9(5) . . ?
C1 N1 Eu2 120.3(4) . . ?
C80 N1 Eu2 120.1(4) . . ?
C80 N1 C1 117.6(6) . . ?
C26 N9 Eu1 123.0(4) . . ?
C48 N9 Eu1 120.4(5) . . ?
C48 N9 C26 116.1(6) . . ?
C12 N12 Eu1 119.5(5) . . ?
C12 N12 C42 117.7(6) . . ?
C42 N12 Eu1 122.8(4) . . ?
C36 N8 Eu1 116.9(4) . . ?
C56 N8 Eu1 122.8(5) . . ?
C56 N8 C36 120.2(6) . . ?
C10 N6 Eu2 123.0(4) . . ?
C66 N6 Eu2 118.8(5) . . ?
C66 N6 C10 116.2(6) . . ?
C46 N3 Eu2 120.7(5) . . ?
C46 N3 C70 116.9(6) . . ?
C70 N3 Eu2 122.4(4) . . ?
C24 N5 Eu2 122.4(5) . . ?
C24 N5 C54 120.3(6) . . ?
C54 N5 Eu2 117.3(4) . . ?
C20 N11 Eu1 116.0(4) . . ?
C30 N11 Eu1 123.0(5) . . ?
C30 N11 C20 120.7(6) . . ?
C93 N10 Eu1 120.8(4) . . ?
C93 N10 C64 118.5(5) . . ?
C64 N10 Eu1 119.5(4) . . ?
Eu2 O1 H1 121(2) . . ?
C9 O1 Eu2 129.1(5) . . ?
C9 O1 H1 107(2) . . ?
C50 N2 Eu2 122.0(5) . . ?
C50 N2 C67 121.2(7) . . ?
C67 N2 Eu2 114.7(4) . . ?
N1 C1 C58 122.2(7) . . ?
N1 C1 C66 115.5(6) . . ?
C58 C1 C66 122.3(7) . . ?
C16 C4 H4 119.9 . . ?
C16 C4 C33 120.3(8) . . ?
C33 C4 H4 119.9 . . ?
C28 C6 C42 119.7(6) . . ?
C47 C6 C28 119.9(7) . . ?
C47 C6 C42 120.4(6) . . ?
N10 C93 C48 115.6(6) . . ?
N10 C93 C65 122.5(6) . . ?
C65 C93 C48 121.9(6) . . ?
N6 C10 H10 108.8 . . ?
N6 C10 C40 111.7(5) . . ?
N6 C10 C54 108.0(6) . . ?
C40 C10 H10 108.8 . . ?
C40 C10 C54 110.8(6) . . ?
C54 C10 H10 108.8 . . ?
N12 C12 H12 119.4 . . ?
N12 C12 C68 121.2(6) . . ?
C68 C12 H12 119.4 . . ?
C34 C14 C36 119.9(7) . . ?
C34 C14 C45 117.2(7) . . ?
C45 C14 C36 122.9(7) . . ?
C4 C16 C26 120.6(7) . . ?
C3 C16 C4 119.7(8) . . ?
C3 C16 C26 119.5(8) . . ?
C22 C18 H18 119.7 . . ?
C22 C18 C62 120.5(9) . . ?
C62 C18 H18 119.7 . . ?
N11 C20 H20 107.0 . . ?
N11 C20 C22 113.3(5) . . ?
N11 C20 C42 106.2(5) . . ?
C22 C20 H20 107.0 . . ?
C22 C20 C42 115.8(6) . . ?
C42 C20 H20 107.0 . . ?
C18 C22 C20 123.2(7) . . ?
C18 C22 C43 118.5(7) . . ?
C43 C22 C20 117.9(7) . . ?
N5 C24 H24 120.2 . . ?
N5 C24 C84 119.5(6) . . ?
C84 C24 H24 120.2 . . ?
N9 C26 C16 112.4(5) . . ?
N9 C26 H26 108.5 . . ?
N9 C26 C36 107.8(5) . . ?
C16 C26 H26 108.5 . . ?
C16 C26 C36 111.1(6) . . ?
C36 C26 H26 108.5 . . ?
C6 C28 H28 120.1 . . ?
C55 C28 C6 119.9(7) . . ?
C55 C28 H28 120.1 . . ?
N11 C30 H30 120.5 . . ?
N11 C30 C64 119.0(6) . . ?
C64 C30 H30 120.5 . . ?
C57 C32 H32 120.6 . . ?
C15 C32 H32 120.6 . . ?
C15 C32 C57 118.9(7) . . ?
C14 C34 H34 119.0 . . ?
C82 C34 C14 122.0(8) . . ?
C82 C34 H34 119.0 . . ?
N8 C36 C26 105.8(5) . . ?
N8 C36 H36 107.2 . . ?
C14 C36 N8 114.9(5) . . ?
C14 C36 C26 114.1(6) . . ?
C14 C36 H36 107.2 . . ?
C26 C36 H36 107.2 . . ?
C25 C38 C70 120.0(7) . . ?
C25 C38 C63 119.6(7) . . ?
C63 C38 C70 120.4(7) . . ?
C23 C40 C10 119.9(8) . . ?
C51 C40 C10 120.8(7) . . ?
C51 C40 C23 119.2(8) . . ?
N12 C42 C6 113.7(5) . . ?
N12 C42 C20 106.6(5) . . ?
N12 C42 H42 108.7 . . ?
C6 C42 C20 110.5(6) . . ?
C6 C42 H42 108.7 . . ?
C20 C42 H42 108.7 . . ?
C76 C44 H44 120.1 . . ?
C17 C44 H44 120.1 . . ?
C17 C44 C76 119.8(9) . . ?
N3 C46 H46 120.2 . . ?
N3 C46 C60 119.5(7) . . ?
C60 C46 H46 120.2 . . ?
N9 C48 C93 120.2(7) . . ?
N9 C48 H48 119.9 . . ?
C93 C48 H48 119.9 . . ?
N2 C50 H50 120.5 . . ?
N2 C50 C80 119.0(7) . . ?
C80 C50 H50 120.5 . . ?
N7 C52 C56 115.7(6) . . ?
N7 C52 C57 122.0(7) . . ?
C57 C52 C56 122.2(7) . . ?
N5 C54 C10 107.5(6) . . ?
N5 C54 H54 106.2 . . ?
N5 C54 C78 115.8(6) . . ?
C10 C54 H54 106.2 . . ?
C78 C54 C10 114.2(6) . . ?
C78 C54 H54 106.2 . . ?
N8 C56 C52 119.0(6) . . ?
N8 C56 H56 120.5 . . ?
C52 C56 H56 120.5 . . ?
C1 C58 H58 120.8 . . ?
C53 C58 C1 118.5(7) . . ?
C53 C58 H58 120.8 . . ?
N4 C60 C46 115.7(6) . . ?
N4 C60 C35 123.3(7) . . ?
C35 C60 C46 120.9(7) . . ?
C18 C62 H62 120.0 . . ?
C7 C62 C18 120.0(9) . . ?
C7 C62 H62 120.0 . . ?
N10 C64 C30 115.4(6) . . ?
N10 C64 C72 122.6(6) . . ?
C72 C64 C30 122.0(7) . . ?
N6 C66 C1 119.5(6) . . ?
N6 C66 H66 120.2 . . ?
C1 C66 H66 120.2 . . ?
N7 C68 C12 114.8(6) . . ?
N7 C68 C15 122.5(7) . . ?
C15 C68 C12 122.6(6) . . ?
N3 C70 C38 113.9(6) . . ?
N3 C70 H70 108.3 . . ?
N3 C70 C67 106.1(5) . . ?
C38 C70 H70 108.3 . . ?
C38 C70 C67 111.8(6) . . ?
C67 C70 H70 108.3 . . ?
C64 C72 H72 120.8 . . ?
C49 C72 C64 118.5(7) . . ?
C49 C72 H72 120.8 . . ?
C80 C74 H74 121.3 . . ?
C53 C74 H74 121.3 . . ?
C53 C74 C80 117.3(7) . . ?
C44 C76 H76 119.9 . . ?
C73 C76 C44 120.3(10) . . ?
C73 C76 H76 119.9 . . ?
C85 C78 C54 123.5(7) . . ?
C69 C78 C54 119.1(7) . . ?
C69 C78 C85 117.4(7) . . ?
N1 C80 C50 114.0(6) . . ?
N1 C80 C74 123.8(7) . . ?
C74 C80 C50 122.2(7) . . ?
C34 C82 H82 120.3 . . ?
C34 C82 C59 119.4(8) . . ?
C59 C82 H82 120.3 . . ?
N4 C84 C24 114.8(6) . . ?
N4 C84 C5 122.8(7) . . ?
C5 C84 C24 122.3(7) . . ?
C52 N7 Eu1 119.1(4) . . ?
C68 N7 Eu1 122.1(5) . . ?
C68 N7 C52 118.0(6) . . ?
C78 C85 H85 119.5 . . ?
C27 C85 C78 121.0(8) . . ?
C27 C85 H85 119.5 . . ?
C22 C43 H43 119.6 . . ?
C83 C43 C22 120.8(8) . . ?
C83 C43 H43 119.6 . . ?
C23 C11 H11 119.1 . . ?
C41 C11 H11 119.1 . . ?
C41 C11 C23 121.8(10) . . ?
C14 C45 H45 119.4 . . ?
C31 C45 C14 121.1(7) . . ?
C31 C45 H45 119.4 . . ?
C40 C23 H23 120.4 . . ?
C11 C23 C40 119.2(9) . . ?
C11 C23 H23 120.4 . . ?
C6 C47 H47 120.1 . . ?
C6 C47 C13 119.8(8) . . ?
C13 C47 H47 120.1 . . ?
C16 C3 H3 120.4 . . ?
C16 C3 C71 119.2(9) . . ?
C71 C3 H3 120.4 . . ?
C72 C49 H49 120.4 . . ?
C65 C49 C72 119.1(6) . . ?
C65 C49 H49 120.4 . . ?
C38 C25 H25 119.8 . . ?
C38 C25 C29 120.4(9) . . ?
C29 C25 H25 119.8 . . ?
C40 C51 H51 119.4 . . ?
C40 C51 C21 121.2(9) . . ?
C21 C51 H51 119.4 . . ?
C47 C13 H13 120.0 . . ?
C2 C13 C47 120.0(8) . . ?
C2 C13 H13 120.0 . . ?
C58 C53 C74 120.6(7) . . ?
C58 C53 H53 119.7 . . ?
C74 C53 H53 119.7 . . ?
C85 C27 H27 119.6 . . ?
C19 C27 C85 120.8(9) . . ?
C19 C27 H27 119.6 . . ?
C28 C55 H55 119.9 . . ?
C28 C55 C2 120.3(8) . . ?
C2 C55 H55 119.9 . . ?
C62 C7 H7 119.8 . . ?
C62 C7 C83 120.4(9) . . ?
C83 C7 H7 119.8 . . ?
C32 C57 H57 120.3 . . ?
C52 C57 C32 119.5(7) . . ?
C52 C57 H57 120.3 . . ?
C25 C29 H29 120.1 . . ?
C61 C29 C25 119.8(9) . . ?
C61 C29 H29 120.1 . . ?
C82 C59 H59 119.9 . . ?
C31 C59 C82 120.3(7) . . ?
C31 C59 H59 119.9 . . ?
C32 C15 C68 119.0(7) . . ?
C32 C15 H15 120.5 . . ?
C68 C15 H15 120.5 . . ?
C29 C61 H61 120.1 . . ?
C29 C61 C39 119.8(8) . . ?
C39 C61 H61 120.1 . . ?
C45 C31 H31 120.1 . . ?
C59 C31 C45 119.9(8) . . ?
C59 C31 H31 120.1 . . ?
C38 C63 H63 120.0 . . ?
C39 C63 C38 120.1(8) . . ?
C39 C63 H63 120.0 . . ?
C13 C2 C55 120.1(7) . . ?
C13 C2 H2 119.9 . . ?
C55 C2 H2 119.9 . . ?
C93 C65 H65 120.6 . . ?
C49 C65 C93 118.8(6) . . ?
C49 C65 H65 120.6 . . ?
C4 C33 H33 120.0 . . ?
C37 C33 C4 120.0(9) . . ?
C37 C33 H33 120.0 . . ?
N2 C67 C70 105.8(6) . . ?
N2 C67 H67 106.5 . . ?
N2 C67 C17 114.0(6) . . ?
C70 C67 H67 106.5 . . ?
C17 C67 C70 116.9(6) . . ?
C17 C67 H67 106.5 . . ?
C44 C17 C67 122.1(8) . . ?
C81 C17 C44 118.9(8) . . ?
C81 C17 C67 118.9(8) . . ?
C78 C69 H69 119.3 . . ?
C78 C69 C79 121.3(9) . . ?
C79 C69 H69 119.3 . . ?
C60 C35 H35 121.0 . . ?
C77 C35 C60 118.0(8) . . ?
C77 C35 H35 121.0 . . ?
C3 C71 H71 119.5 . . ?
C3 C71 C37 120.9(9) . . ?
C37 C71 H71 119.5 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C76 C73 H73 120.5 . . ?
C76 C73 C75 119.0(9) . . ?
C75 C73 H73 120.5 . . ?
C33 C37 C71 119.8(9) . . ?
C33 C37 H37 120.1 . . ?
C71 C37 H37 120.1 . . ?
C73 C75 H75 119.4 . . ?
C81 C75 C73 121.2(11) . . ?
C81 C75 H75 119.4 . . ?
C27 C19 H19 120.5 . . ?
C27 C19 C79 118.9(8) . . ?
C79 C19 H19 120.5 . . ?
C35 C77 H77 120.3 . . ?
C35 C77 C5 119.3(7) . . ?
C5 C77 H77 120.3 . . ?
C61 C39 H39 119.8 . . ?
C63 C39 C61 120.3(9) . . ?
C63 C39 H39 119.8 . . ?
C69 C79 H79 119.7 . . ?
C19 C79 C69 120.6(9) . . ?
C19 C79 H79 119.7 . . ?
C84 C5 C77 119.3(8) . . ?
C84 C5 H5 120.4 . . ?
C77 C5 H5 120.4 . . ?
C17 C81 H81 119.6 . . ?
C75 C81 C17 120.7(10) . . ?
C75 C81 H81 119.6 . . ?
C11 C41 H41 119.3 . . ?
C11 C41 C21 121.5(9) . . ?
C21 C41 H41 119.3 . . ?
C43 C83 C7 119.8(9) . . ?
C43 C83 H83 120.1 . . ?
C7 C83 H83 120.1 . . ?
C51 C21 C41 117.1(10) . . ?
C51 C21 H21 121.4 . . ?
C41 C21 H21 121.4 . . ?
C86 O3 H3A 109.5 . . ?
O3 C86 H86A 109.5 . . ?
O3 C86 H86B 109.5 . . ?
O3 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C87 O4 H4A 107.7 . . ?
O4 C87 H87A 109.2 . . ?
O4 C87 H87B 110.2 . . ?
O4 C87 H87C 109.0 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C88 O5 H5A 108.1 . . ?
O5 C88 H88A 109.5 . . ?
O5 C88 H88B 109.5 . . ?
O5 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C89 O6 H6 109.5 . . ?
O6 C89 H89A 109.5 . . ?
O6 C89 H89B 109.5 . . ?
O6 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C90 O7 H7A 109.5 . . ?
O7 C90 H90A 109.5 . . ?
O7 C90 H90B 109.5 . . ?
O7 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O91 C8 H8A 109.5 . . ?
O91 C8 H8B 109.5 . . ?
O91 C8 H8C 109.5 . . ?
C8 O91 H91 108.0 . . ?
C94 O11 H11A 109.5 . . ?
O11 C94 H94A 106.8 . . ?
O11 C94 H94B 112.3 . . ?
O11 C94 H94C 109.2 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C92 O9 H9 102.2 . . ?
O9 C92 H92A 109.5 . . ?
O9 C92 H92B 109.5 . . ?
O9 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 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 N9 C26 C16 137.3(5) . . . . ?
Eu1 N9 C26 C36 14.6(7) . . . . ?
Eu1 N9 C48 C93 -8.0(11) . . . . ?
Eu1 N12 C12 C68 -4.9(8) . . . . ?
Eu1 N12 C42 C6 136.5(5) . . . . ?
Eu1 N12 C42 C20 14.5(7) . . . . ?
Eu1 N8 C36 C14 -173.5(5) . . . . ?
Eu1 N8 C36 C26 59.7(6) . . . . ?
Eu1 N8 C56 C52 4.6(8) . . . . ?
Eu1 N11 C20 C22 -169.3(5) . . . . ?
Eu1 N11 C20 C42 62.5(6) . . . . ?
Eu1 N11 C30 C64 7.5(9) . . . . ?
Eu1 N10 C93 C48 16.3(10) . . . . ?
Eu1 N10 C93 C65 -166.2(6) . . . . ?
Eu1 N10 C64 C30 -14.1(8) . . . . ?
Eu1 N10 C64 C72 167.6(5) . . . . ?
Eu2 N4 C60 C46 9.9(8) . . . . ?
Eu2 N4 C60 C35 -172.2(6) . . . . ?
Eu2 N4 C84 C24 -9.7(8) . . . . ?
Eu2 N4 C84 C5 173.3(6) . . . . ?
Eu2 N1 C1 C58 -162.4(5) . . . . ?
Eu2 N1 C1 C66 18.5(8) . . . . ?
Eu2 N1 C80 C50 -17.8(9) . . . . ?
Eu2 N1 C80 C74 162.4(6) . . . . ?
Eu2 N6 C10 C40 131.8(6) . . . . ?
Eu2 N6 C10 C54 9.7(8) . . . . ?
Eu2 N6 C66 C1 -17.8(9) . . . . ?
Eu2 N3 C46 C60 -4.7(9) . . . . ?
Eu2 N3 C70 C38 142.1(5) . . . . ?
Eu2 N3 C70 C67 18.8(7) . . . . ?
Eu2 N5 C24 C84 0.6(9) . . . . ?
Eu2 N5 C54 C10 58.4(7) . . . . ?
Eu2 N5 C54 C78 -172.6(5) . . . . ?
Eu2 N2 C50 C80 11.8(10) . . . . ?
Eu2 N2 C67 C70 63.2(6) . . . . ?
Eu2 N2 C67 C17 -166.9(5) . . . . ?
N4 C60 C35 C77 -0.2(12) . . . . ?
N4 C84 C5 C77 -2.0(13) . . . . ?
N1 C1 C58 C53 -0.2(11) . . . . ?
N1 C1 C66 N6 0.0(10) . . . . ?
N9 C26 C36 N8 -43.7(7) . . . . ?
N9 C26 C36 C14 -171.0(6) . . . . ?
N12 C12 C68 N7 -5.6(9) . . . . ?
N12 C12 C68 C15 176.7(7) . . . . ?
N6 C10 C40 C23 116.6(8) . . . . ?
N6 C10 C40 C51 -60.3(9) . . . . ?
N6 C10 C54 N5 -40.0(8) . . . . ?
N6 C10 C54 C78 -169.9(6) . . . . ?
N3 C46 C60 N4 -3.3(10) . . . . ?
N3 C46 C60 C35 178.7(7) . . . . ?
N3 C70 C67 N2 -49.1(7) . . . . ?
N3 C70 C67 C17 -177.3(6) . . . . ?
N5 C24 C84 N4 6.0(10) . . . . ?
N5 C24 C84 C5 -177.0(7) . . . . ?
N5 C54 C78 C85 -89.7(9) . . . . ?
N5 C54 C78 C69 89.5(9) . . . . ?
N11 C20 C22 C18 -82.6(8) . . . . ?
N11 C20 C22 C43 89.8(8) . . . . ?
N11 C20 C42 N12 -45.6(7) . . . . ?
N11 C20 C42 C6 -169.6(6) . . . . ?
N11 C30 C64 N10 4.7(10) . . . . ?
N11 C30 C64 C72 -176.9(7) . . . . ?
N10 C93 C48 N9 -5.4(12) . . . . ?
N10 C93 C65 C49 -1.0(12) . . . . ?
N10 C64 C72 C49 -1.2(11) . . . . ?
N2 C50 C80 N1 4.1(11) . . . . ?
N2 C50 C80 C74 -176.0(8) . . . . ?
N2 C67 C17 C44 -81.3(9) . . . . ?
N2 C67 C17 C81 95.3(9) . . . . ?
C1 N1 C80 C50 178.0(7) . . . . ?
C1 N1 C80 C74 -1.8(12) . . . . ?
C1 C58 C53 C74 -1.5(11) . . . . ?
C4 C16 C26 N9 -68.9(8) . . . . ?
C4 C16 C26 C36 51.9(9) . . . . ?
C4 C16 C3 C71 -0.9(11) . . . . ?
C4 C33 C37 C71 1.2(14) . . . . ?
C6 C28 C55 C2 0.5(12) . . . . ?
C6 C47 C13 C2 0.0(12) . . . . ?
C93 N10 C64 C30 177.9(6) . . . . ?
C93 N10 C64 C72 -0.5(11) . . . . ?
C10 N6 C66 C1 177.6(6) . . . . ?
C10 C40 C23 C11 -178.9(7) . . . . ?
C10 C40 C51 C21 179.8(8) . . . . ?
C10 C54 C78 C85 36.0(10) . . . . ?
C10 C54 C78 C69 -144.8(7) . . . . ?
C12 N12 C42 C6 -46.2(8) . . . . ?
C12 N12 C42 C20 -168.2(6) . . . . ?
C12 C68 N7 Eu1 13.9(8) . . . . ?
C12 C68 N7 C52 -175.5(6) . . . . ?
C12 C68 C15 C32 176.9(7) . . . . ?
C14 C34 C82 C59 1.0(12) . . . . ?
C14 C45 C31 C59 1.8(12) . . . . ?
C16 C4 C33 C37 -2.5(13) . . . . ?
C16 C26 C36 N8 -167.2(6) . . . . ?
C16 C26 C36 C14 65.5(8) . . . . ?
C16 C3 C71 C37 -0.5(13) . . . . ?
C18 C22 C43 C83 1.4(11) . . . . ?
C18 C62 C7 C83 -0.3(14) . . . . ?
C20 N11 C30 C64 -178.5(6) . . . . ?
C20 C22 C43 C83 -171.3(7) . . . . ?
C22 C18 C62 C7 0.3(12) . . . . ?
C22 C20 C42 N12 -172.3(5) . . . . ?
C22 C20 C42 C6 63.7(7) . . . . ?
C22 C43 C83 C7 -1.4(13) . . . . ?
C24 N5 C54 C10 -124.3(7) . . . . ?
C24 N5 C54 C78 4.7(10) . . . . ?
C24 C84 C5 C77 -178.7(8) . . . . ?
C26 N9 C48 C93 179.4(7) . . . . ?
C26 C16 C3 C71 -176.4(7) . . . . ?
C28 C6 C42 N12 -54.0(9) . . . . ?
C28 C6 C42 C20 65.8(8) . . . . ?
C28 C6 C47 C13 -1.1(11) . . . . ?
C28 C55 C2 C13 -1.6(13) . . . . ?
C30 N11 C20 C22 16.3(9) . . . . ?
C30 N11 C20 C42 -111.9(7) . . . . ?
C30 C64 C72 C49 -179.5(7) . . . . ?
C34 C14 C36 N8 90.9(8) . . . . ?
C34 C14 C36 C26 -146.7(7) . . . . ?
C34 C14 C45 C31 -0.7(11) . . . . ?
C34 C82 C59 C31 0.0(12) . . . . ?
C36 N8 C56 C52 -178.3(6) . . . . ?
C36 C14 C34 C82 -180.0(7) . . . . ?
C36 C14 C45 C31 178.5(7) . . . . ?
C38 C70 C67 N2 -173.8(6) . . . . ?
C38 C70 C67 C17 58.0(8) . . . . ?
C38 C25 C29 C61 1.8(13) . . . . ?
C38 C63 C39 C61 -0.5(13) . . . . ?
C40 C10 C54 N5 -162.7(6) . . . . ?
C40 C10 C54 C78 67.4(8) . . . . ?
C40 C51 C21 C41 -2.5(15) . . . . ?
C42 N12 C12 C68 177.7(6) . . . . ?
C42 C6 C28 C55 -177.7(7) . . . . ?
C42 C6 C47 C13 177.4(7) . . . . ?
C42 C20 C22 C18 40.5(9) . . . . ?
C42 C20 C22 C43 -147.1(6) . . . . ?
C44 C76 C73 C75 2.7(16) . . . . ?
C44 C17 C81 C75 2.1(14) . . . . ?
C46 N3 C70 C38 -39.2(9) . . . . ?
C46 N3 C70 C67 -162.5(6) . . . . ?
C46 C60 C35 C77 177.6(8) . . . . ?
C48 N9 C26 C16 -50.3(9) . . . . ?
C48 N9 C26 C36 -173.0(7) . . . . ?
C48 C93 C65 C49 176.2(8) . . . . ?
C50 N2 C67 C70 -100.6(8) . . . . ?
C50 N2 C67 C17 29.3(10) . . . . ?
C54 N5 C24 C84 -176.6(6) . . . . ?
C54 C10 C40 C23 -122.9(8) . . . . ?
C54 C10 C40 C51 60.2(9) . . . . ?
C54 C78 C85 C27 178.2(8) . . . . ?
C54 C78 C69 C79 -178.8(8) . . . . ?
C56 N8 C36 C14 9.2(9) . . . . ?
C56 N8 C36 C26 -117.6(7) . . . . ?
C56 C52 N7 Eu1 -12.3(8) . . . . ?
C56 C52 N7 C68 176.9(6) . . . . ?
C56 C52 C57 C32 -178.1(7) . . . . ?
C58 C1 C66 N6 -179.0(7) . . . . ?
C60 N4 C84 C24 175.8(6) . . . . ?
C60 N4 C84 C5 -1.2(11) . . . . ?
C60 C35 C77 C5 -3.0(13) . . . . ?
C62 C18 C22 C20 171.5(7) . . . . ?
C62 C18 C22 C43 -0.9(11) . . . . ?
C62 C7 C83 C43 0.8(14) . . . . ?
C64 N10 C93 C48 -175.8(7) . . . . ?
C64 N10 C93 C65 1.6(11) . . . . ?
C64 C72 C49 C65 1.8(12) . . . . ?
C66 N6 C10 C40 -64.3(9) . . . . ?
C66 N6 C10 C54 173.6(6) . . . . ?
C66 C1 C58 C53 178.8(7) . . . . ?
C70 N3 C46 C60 176.6(6) . . . . ?
C70 C38 C25 C29 177.6(8) . . . . ?
C70 C38 C63 C39 -178.2(7) . . . . ?
C70 C67 C17 C44 42.8(10) . . . . ?
C70 C67 C17 C81 -140.5(8) . . . . ?
C72 C49 C65 C93 -0.7(12) . . . . ?
C76 C44 C17 C67 175.8(7) . . . . ?
C76 C44 C17 C81 -0.8(12) . . . . ?
C76 C73 C75 C81 -1.4(17) . . . . ?
C78 C85 C27 C19 1.3(13) . . . . ?
C78 C69 C79 C19 -0.2(15) . . . . ?
C80 N1 C1 C58 1.7(11) . . . . ?
C80 N1 C1 C66 -177.3(7) . . . . ?
C80 C74 C53 C58 1.4(12) . . . . ?
C82 C59 C31 C45 -1.4(12) . . . . ?
C84 N4 C60 C46 -175.6(6) . . . . ?
C84 N4 C60 C35 2.3(11) . . . . ?
N7 C52 C56 N8 5.3(9) . . . . ?
N7 C52 C57 C32 1.4(11) . . . . ?
N7 C68 C15 C32 -0.7(11) . . . . ?
C85 C78 C69 C79 0.4(13) . . . . ?
C85 C27 C19 C79 -1.1(14) . . . . ?
C11 C41 C21 C51 1.3(16) . . . . ?
C45 C14 C34 C82 -0.7(11) . . . . ?
C45 C14 C36 N8 -88.4(8) . . . . ?
C45 C14 C36 C26 34.0(9) . . . . ?
C23 C40 C51 C21 2.9(13) . . . . ?
C23 C11 C41 C21 -0.5(16) . . . . ?
C47 C6 C28 C55 0.9(11) . . . . ?
C47 C6 C42 N12 127.4(7) . . . . ?
C47 C6 C42 C20 -112.8(7) . . . . ?
C47 C13 C2 C55 1.4(13) . . . . ?
C3 C16 C26 N9 106.5(7) . . . . ?
C3 C16 C26 C36 -132.6(7) . . . . ?
C3 C71 C37 C33 0.3(15) . . . . ?
C25 C38 C70 N3 124.8(8) . . . . ?
C25 C38 C70 C67 -115.0(8) . . . . ?
C25 C38 C63 C39 1.7(12) . . . . ?
C25 C29 C61 C39 -0.6(14) . . . . ?
C51 C40 C23 C11 -2.0(12) . . . . ?
C53 C74 C80 N1 0.3(12) . . . . ?
C53 C74 C80 C50 -179.5(8) . . . . ?
C27 C19 C79 C69 0.6(15) . . . . ?
C57 C32 C15 C68 -0.6(11) . . . . ?
C57 C52 C56 N8 -175.2(7) . . . . ?
C57 C52 N7 Eu1 168.2(5) . . . . ?
C57 C52 N7 C68 -2.6(10) . . . . ?
C29 C61 C39 C63 0.0(14) . . . . ?
C15 C32 C57 C52 0.3(11) . . . . ?
C15 C68 N7 Eu1 -168.3(5) . . . . ?
C15 C68 N7 C52 2.2(10) . . . . ?
C63 C38 C70 N3 -55.3(10) . . . . ?
C63 C38 C70 C67 64.9(9) . . . . ?
C63 C38 C25 C29 -2.3(12) . . . . ?
C65 C93 C48 N9 177.1(8) . . . . ?
C33 C4 C16 C26 177.8(7) . . . . ?
C33 C4 C16 C3 2.4(12) . . . . ?
C67 N2 C50 C80 174.4(7) . . . . ?
C67 C17 C81 C75 -174.7(8) . . . . ?
C17 C44 C76 C73 -1.6(14) . . . . ?
C69 C78 C85 C27 -0.9(12) . . . . ?
C35 C77 C5 C84 4.1(14) . . . . ?
C73 C75 C81 C17 -1.0(16) . . . . ?
C41 C11 C23 C40 0.8(14) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 60 electrons were 
found in a volume of 342Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[CH3OH], 1[H2O] per Formula Unit 
which account for 56 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.275 0.189 0.295 154.5 29.0 '1 CH3OH,1 H2O'
2 0.433 0.911 0.716 15.5 1.0 ?
3 0.567 0.411 0.284 15.5 1.0 ?
4 0.725 0.689 0.705 154.5 29.0 '1 CH3OH,1 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT420_EuR                 
;
PROBLEM: D-H Bond Without Acceptor  O7       --H7A      .     Please Check 
RESPONSE: The solvent molecules are highly disordered, which supposed to form hydrogen 
bond with methanol molecules have been removed by Olex2 solvent mask procedure.
;
# end Validation Reply Form
