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

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

data_p4n_sq_s
_database_code_depnum_ccdc_archive 'CCDC 1939386'
loop_
_audit_author_name
_audit_author_address
'Xiao-Zhen Li'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C648 H540 Cl0 Eu8 N96 O48'
_chemical_formula_weight         11655.41

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'
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'
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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'

_cell_length_a                   38.200(5)
_cell_length_b                   38.200(5)
_cell_length_c                   46.770(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     68249(24)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    308947
_cell_measurement_theta_min      0.370
_cell_measurement_theta_max      23.440

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.567
_exptl_crystal_F_000             11976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.394
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.65253
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'SSRF BL17B Beamline'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            158163
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_av_R_equivalents  0.0937
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         0.435
_diffrn_reflns_theta_max         17.225
_diffrn_reflns_theta_full        17.225
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             20682
_reflns_number_gt                13439
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20682
_refine_ls_number_parameters     1531
_refine_ls_number_restraints     1975
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0857
_refine_ls_wR_factor_ref         0.2962
_refine_ls_wR_factor_gt          0.2564
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.199
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001

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 0.61579(2) 1.07365(2) -0.02605(2) 0.1427(3) Uani 1 1 d . . . . .
EU2 Eu 0.61941(2) 1.07852(2) -0.47148(2) 0.1650(4) Uani 1 1 d . . . . .
N1_1 N 0.30067(18) 1.06216(18) -0.20605(11) 0.147(3) Uani 1 1 d G U . . .
C2_1 C 0.32298(15) 1.0700(2) -0.18263(16) 0.158(4) Uani 1 1 d G U . . .
C3_1 C 0.3048(2) 1.0616(2) -0.15704(12) 0.178(4) Uani 1 1 d G U . . .
H3_1 H 0.313407 1.064232 -0.138552 0.214 Uiso 1 1 calc R U . . .
C4_1 C 0.27131(19) 1.0485(2) -0.16464(15) 0.166(4) Uani 1 1 d G U . . .
H4_1 H 0.254073 1.041056 -0.151996 0.199 Uiso 1 1 calc R U . . .
C5_1 C 0.26874(16) 1.0489(2) -0.19492(15) 0.152(3) Uani 1 1 d G U . . .
C6_1 C 0.2411(3) 1.0384(3) -0.2107(2) 0.161(3) Uani 1 1 d . U . . .
C7_1 C 0.21027(15) 1.0229(2) -0.19451(15) 0.163(4) Uani 1 1 d G U . . .
C8_1 C 0.1849(2) 1.04378(17) -0.18176(15) 0.170(4) Uani 1 1 d G U . . .
H8_1 H 0.187148 1.068021 -0.181996 0.204 Uiso 1 1 calc R U . . .
C9_1 C 0.15605(17) 1.0284(2) -0.16866(14) 0.171(4) Uani 1 1 d G U . . .
H9_1 H 0.139050 1.042369 -0.160125 0.205 Uiso 1 1 calc R U . . .
C10_1 C 0.15263(16) 0.9922(2) -0.16831(15) 0.167(4) Uani 1 1 d G U . . .
C11_1 C 0.1780(2) 0.97134(17) -0.18106(18) 0.216(5) Uani 1 1 d G U . . .
H11_1 H 0.175753 0.947100 -0.180822 0.259 Uiso 1 1 calc R U . . .
C12_1 C 0.20685(18) 0.9867(2) -0.19416(16) 0.209(5) Uani 1 1 d G U . . .
H12_1 H 0.223851 0.972751 -0.202693 0.251 Uiso 1 1 calc R U . . .
C13_1 C 0.12038(17) 0.9748(2) -0.15537(15) 0.169(4) Uani 1 1 d G U . . .
C14_1 C 0.0875(2) 0.99043(17) -0.15637(14) 0.160(4) Uani 1 1 d G U . . .
H14_1 H 0.084154 1.010708 -0.167015 0.192 Uiso 1 1 calc R U . . .
C15_1 C 0.05971(15) 0.9757(2) -0.14145(16) 0.170(4) Uani 1 1 d G U . . .
H15_1 H 0.037730 0.986135 -0.142115 0.203 Uiso 1 1 calc R U . . .
C16_1 C 0.06475(17) 0.9454(2) -0.12553(15) 0.172(4) Uani 1 1 d G U . . .
C17_1 C 0.0976(2) 0.92980(18) -0.12453(16) 0.203(5) Uani 1 1 d G U . . .
H17_1 H 0.100982 0.909522 -0.113880 0.243 Uiso 1 1 calc R U . . .
C18_1 C 0.12542(16) 0.9445(2) -0.13945(17) 0.197(5) Uani 1 1 d G U . . .
H18_1 H 0.147407 0.934094 -0.138780 0.236 Uiso 1 1 calc R U . . .
N19_1 N 0.0356(2) 0.9333(2) -0.1088(2) 0.191(4) Uani 1 1 d D U . . .
H19_1 H 0.014942 0.936768 -0.115539 0.229 Uiso 1 1 calc R U . . .
C20_1 C 0.0383(3) 0.9169(2) -0.0833(3) 0.173(4) Uani 1 1 d D U . . .
O21_1 O 0.06497(18) 0.90651(19) -0.07427(15) 0.160(2) Uani 1 1 d D U . . .
N22_1 N 0.01071(14) 0.89718(19) -0.04136(17) 0.169(3) Uani 1 1 d G U . . .
C23_1 C 0.00436(18) 0.9114(2) -0.06824(16) 0.173(4) Uani 1 1 d G U . . .
C24_1 C -0.0297(2) 0.9188(3) -0.07668(16) 0.231(6) Uani 1 1 d G U . . .
H24_1 H -0.033964 0.928301 -0.094662 0.277 Uiso 1 1 calc R U . . .
C25_1 C -0.05746(15) 0.9121(3) -0.0582(2) 0.273(7) Uani 1 1 d G U . . .
H25_1 H -0.080263 0.917069 -0.063899 0.328 Uiso 1 1 calc R U . . .
C26_1 C -0.05112(17) 0.8979(3) -0.03137(19) 0.253(6) Uani 1 1 d G U . . .
H26_1 H -0.069677 0.893399 -0.019043 0.303 Uiso 1 1 calc R U . . .
C27_1 C -0.0170(2) 0.8904(2) -0.02293(15) 0.211(5) Uani 1 1 d G U . . .
C28_1 C -0.0026(3) 0.8740(3) 0.0045(3) 0.172(4) Uani 1 1 d D U . . .
O29_1 O 0.0279(2) 0.87616(19) 0.00945(17) 0.172(3) Uani 1 1 d D U . . .
N30_1 N -0.0272(2) 0.8595(3) 0.0214(2) 0.190(4) Uani 1 1 d D U . . .
H30_1 H -0.048996 0.859359 0.016831 0.228 Uiso 1 1 calc R U . . .
C31_1 C -0.0145(4) 0.8441(4) 0.0479(3) 0.252(7) Uani 1 1 d D U . . .
H31_1 H 0.008550 0.852078 0.054343 0.302 Uiso 1 1 calc R U . . .
C32_1 C -0.0449(6) 0.8508(6) 0.0684(4) 0.405(13) Uani 1 1 d D U . . .
H32A_1 H -0.041880 0.873271 0.077296 0.608 Uiso 1 1 calc R U . . .
H32B_1 H -0.045307 0.832924 0.082749 0.608 Uiso 1 1 calc R U . . .
H32C_1 H -0.066509 0.850569 0.057930 0.608 Uiso 1 1 calc R U . . .
C33_1 C -0.0180(7) 0.8042(5) 0.0419(4) 0.400(12) Uani 1 1 d D U . . .
H33A_1 H -0.040097 0.799577 0.032824 0.600 Uiso 1 1 calc R U . . .
H33B_1 H -0.016747 0.791514 0.059590 0.600 Uiso 1 1 calc R U . . .
H33C_1 H 0.000645 0.796749 0.029533 0.600 Uiso 1 1 calc R U . . .
N34_1 N 0.26435(14) 1.04743(17) -0.25967(15) 0.146(3) Uani 1 1 d G U . . .
H34_1 H 0.284610 1.055613 -0.255225 0.176 Uiso 1 1 calc R U . . .
C35_1 C 0.23748(19) 1.0380(2) -0.24018(11) 0.146(3) Uani 1 1 d G U . . .
C36_1 C 0.20843(15) 1.0257(2) -0.25626(17) 0.174(4) Uani 1 1 d G U . . .
H36_1 H 0.187273 1.017809 -0.248827 0.209 Uiso 1 1 calc R U . . .
C37_1 C 0.21735(19) 1.0276(2) -0.28570(15) 0.174(4) Uani 1 1 d G U . . .
H37_1 H 0.203063 1.021191 -0.300920 0.209 Uiso 1 1 calc R U . . .
C38_1 C 0.25191(19) 1.0410(2) -0.28780(12) 0.152(3) Uani 1 1 d G U . . .
C39_1 C 0.2710(3) 1.0465(3) -0.3120(2) 0.153(3) Uani 1 1 d . U . . .
C40_1 C 0.25354(18) 1.0347(2) -0.34025(13) 0.156(3) Uani 1 1 d G U . . .
C41_1 C 0.2338(2) 1.05816(16) -0.35627(17) 0.166(4) Uani 1 1 d G U . . .
H41_1 H 0.230378 1.080904 -0.349732 0.200 Uiso 1 1 calc R U . . .
C42_1 C 0.21909(17) 1.0476(2) -0.38205(16) 0.166(4) Uani 1 1 d G U . . .
H42_1 H 0.205864 1.063275 -0.392771 0.200 Uiso 1 1 calc R U . . .
C43_1 C 0.22417(18) 1.0136(2) -0.39182(12) 0.144(3) Uani 1 1 d G U . . .
C44_1 C 0.2439(2) 0.99019(16) -0.37581(18) 0.191(4) Uani 1 1 d G U . . .
H44_1 H 0.247336 0.967449 -0.382345 0.229 Uiso 1 1 calc R U . . .
C45_1 C 0.25862(19) 1.0008(2) -0.35002(17) 0.205(5) Uani 1 1 d G U . . .
H45_1 H 0.271850 0.985077 -0.339305 0.246 Uiso 1 1 calc R U . . .
C46_1 C 0.20913(16) 1.0010(2) -0.41962(14) 0.144(3) Uani 1 1 d G U . . .
C47_1 C 0.20326(17) 1.02410(16) -0.44209(18) 0.152(3) Uani 1 1 d G U . . .
H47_1 H 0.211161 1.047079 -0.440875 0.183 Uiso 1 1 calc R U . . .
C48_1 C 0.18558(18) 1.0128(2) -0.46638(14) 0.158(3) Uani 1 1 d G U . . .
H48_1 H 0.181653 1.028274 -0.481419 0.190 Uiso 1 1 calc R U . . .
C49_1 C 0.17377(17) 0.9785(2) -0.46820(13) 0.149(3) Uani 1 1 d G U . . .
C50_1 C 0.1796(2) 0.95541(16) -0.44573(19) 0.184(4) Uani 1 1 d G U . . .
H50_1 H 0.171735 0.932431 -0.446949 0.220 Uiso 1 1 calc R U . . .
C51_1 C 0.1973(2) 0.9667(2) -0.42144(15) 0.194(5) Uani 1 1 d G U . . .
H51_1 H 0.201243 0.951235 -0.406405 0.233 Uiso 1 1 calc R U . . .
N52_1 N 0.15376(19) 0.9687(2) -0.49285(17) 0.159(3) Uani 1 1 d D U . . .
H52_1 H 0.156347 0.980841 -0.508198 0.191 Uiso 1 1 calc R U . . .
C53_1 C 0.1315(3) 0.9420(3) -0.4935(2) 0.174(5) Uani 1 1 d D U . . .
O54_1 O 0.12916(19) 0.9192(2) -0.47644(17) 0.167(3) Uani 1 1 d D U . . .
N55_1 N 0.0847(3) 0.9145(2) -0.51702(14) 0.184(3) Uani 1 1 d G U . . .
C56_1 C 0.1115(2) 0.9388(2) -0.52036(17) 0.188(4) Uani 1 1 d DG U . . .
C57_1 C 0.1137(2) 0.9585(2) -0.5453(2) 0.248(6) Uani 1 1 d G U . . .
H57_1 H 0.131607 0.974730 -0.547524 0.298 Uiso 1 1 calc R U . . .
C58_1 C 0.0891(3) 0.9539(3) -0.56688(16) 0.272(7) Uani 1 1 d G U . . .
H58_1 H 0.090592 0.967061 -0.583566 0.327 Uiso 1 1 calc R U . . .
C59_1 C 0.0623(2) 0.9296(3) -0.56355(18) 0.253(6) Uani 1 1 d G U . . .
H59_1 H 0.045863 0.926548 -0.577995 0.304 Uiso 1 1 calc R U . . .
C60_1 C 0.0601(2) 0.9099(2) -0.5386(2) 0.217(5) Uani 1 1 d G U . . .
C61_1 C 0.0363(4) 0.8814(5) -0.5321(3) 0.222(6) Uani 1 1 d D U . . .
O62_1 O 0.0322(2) 0.8729(2) -0.5072(2) 0.200(3) Uani 1 1 d D U . . .
N63_1 N 0.0145(3) 0.8675(3) -0.5517(2) 0.239(4) Uani 1 1 d D U . . .
H63_1 H 0.015403 0.874106 -0.569224 0.286 Uiso 1 1 calc R U . . .
C64_1 C -0.0114(4) 0.8402(5) -0.5424(4) 0.306(8) Uani 1 1 d D U . . .
H64_1 H -0.001994 0.816515 -0.539753 0.367 Uiso 1 1 calc R U . . .
C65_1 C -0.0434(5) 0.8536(8) -0.5174(5) 0.57(2) Uani 1 1 d D U . . .
H65A_1 H -0.060100 0.868580 -0.526627 0.850 Uiso 1 1 calc R U . . .
H65B_1 H -0.032339 0.866112 -0.502024 0.850 Uiso 1 1 calc R U . . .
H65C_1 H -0.055190 0.833396 -0.509845 0.850 Uiso 1 1 calc R U . . .
C66_1 C -0.0359(5) 0.8455(5) -0.5688(4) 0.379(11) Uani 1 1 d D U . . .
H66A_1 H -0.036698 0.869825 -0.573774 0.568 Uiso 1 1 calc R U . . .
H66B_1 H -0.059106 0.837521 -0.564163 0.568 Uiso 1 1 calc R U . . .
H66C_1 H -0.027122 0.832236 -0.584716 0.568 Uiso 1 1 calc R U . . .
N67_1 N 0.32550(19) 1.06836(18) -0.29090(11) 0.148(3) Uani 1 1 d G U . . .
C68_1 C 0.30345(15) 1.0594(2) -0.31423(16) 0.150(3) Uani 1 1 d G U . . .
C69_1 C 0.3232(2) 1.0629(2) -0.33978(11) 0.177(4) Uani 1 1 d G U . . .
H69_1 H 0.315139 1.058636 -0.358219 0.213 Uiso 1 1 calc R U . . .
C70_1 C 0.35749(19) 1.0739(2) -0.33225(15) 0.180(4) Uani 1 1 d G U . . .
H70_1 H 0.375801 1.078191 -0.344888 0.216 Uiso 1 1 calc R U . . .
C71_1 C 0.35891(16) 1.0773(2) -0.30204(15) 0.150(3) Uani 1 1 d G U . . .
C72_1 C 0.3874(3) 1.0877(3) -0.2874(2) 0.150(3) Uani 1 1 d . U . . .
C73_1 C 0.42017(15) 1.0961(2) -0.30231(15) 0.162(4) Uani 1 1 d G U . . .
C74_1 C 0.42611(17) 1.12861(18) -0.31468(16) 0.171(4) Uani 1 1 d G U . . .
H74_1 H 0.409254 1.146091 -0.313266 0.206 Uiso 1 1 calc R U . . .
C75_1 C 0.4572(2) 1.13502(16) -0.32916(14) 0.161(3) Uani 1 1 d G U . . .
H75_1 H 0.461200 1.156801 -0.337432 0.194 Uiso 1 1 calc R U . . .
C76_1 C 0.48242(15) 1.1089(2) -0.33126(14) 0.154(3) Uani 1 1 d G U . . .
C77_1 C 0.47649(18) 1.07634(18) -0.31889(17) 0.196(5) Uani 1 1 d G U . . .
H77_1 H 0.493339 1.058859 -0.320303 0.235 Uiso 1 1 calc R U . . .
C78_1 C 0.4454(2) 1.06993(16) -0.30441(16) 0.192(4) Uani 1 1 d G U . . .
H78_1 H 0.441394 1.048148 -0.296137 0.230 Uiso 1 1 calc R U . . .
C79_1 C 0.51747(16) 1.1158(2) -0.34476(15) 0.156(3) Uani 1 1 d G U . . .
C80_1 C 0.5321(2) 1.14902(18) -0.34287(15) 0.175(4) Uani 1 1 d G U . . .
H80_1 H 0.521015 1.166301 -0.332173 0.209 Uiso 1 1 calc R U . . .
C81_1 C 0.5633(2) 1.15643(16) -0.35696(17) 0.192(5) Uani 1 1 d G U . . .
H81_1 H 0.573038 1.178670 -0.355690 0.231 Uiso 1 1 calc R U . . .
C82_1 C 0.57981(16) 1.1306(2) -0.37294(16) 0.167(4) Uani 1 1 d G U . . .
C83_1 C 0.5652(2) 1.09736(19) -0.37484(17) 0.227(6) Uani 1 1 d G U . . .
H83_1 H 0.576260 1.080078 -0.385529 0.272 Uiso 1 1 calc R U . . .
C84_1 C 0.5340(2) 1.08995(17) -0.36075(18) 0.211(5) Uani 1 1 d G U . . .
H84_1 H 0.524237 1.067708 -0.362012 0.253 Uiso 1 1 calc R U . . .
N85_1 N 0.6098(2) 1.1417(2) -0.38951(18) 0.154(3) Uani 1 1 d D U . . .
H85_1 H 0.621797 1.159563 -0.384044 0.184 Uiso 1 1 calc R U . . .
C86_1 C 0.6190(2) 1.1248(3) -0.4129(2) 0.151(4) Uani 1 1 d D U . . .
O87_1 O 0.60937(16) 1.0986(2) -0.42339(14) 0.152(2) Uani 1 1 d D U . . .
N88_1 N 0.65614(18) 1.12978(19) -0.45456(19) 0.191(4) Uani 1 1 d G U . . .
C89_1 C 0.65009(18) 1.1442(2) -0.42773(17) 0.178(4) Uani 1 1 d G U . . .
C90_1 C 0.6705(2) 1.1720(2) -0.41817(16) 0.222(5) Uani 1 1 d G U . . .
H90_1 H 0.666413 1.181643 -0.400219 0.266 Uiso 1 1 calc R U . . .
C91_1 C 0.6969(2) 1.1853(2) -0.4354(2) 0.258(6) Uani 1 1 d G U . . .
H91_1 H 0.710532 1.203925 -0.429043 0.309 Uiso 1 1 calc R U . . .
C92_1 C 0.7030(2) 1.1709(3) -0.4623(2) 0.285(7) Uani 1 1 d G U . . .
H92_1 H 0.720641 1.179840 -0.473825 0.342 Uiso 1 1 calc R U . . .
C93_1 C 0.6826(2) 1.1431(3) -0.47183(16) 0.241(6) Uani 1 1 d G U . . .
O95_1 O 0.6609(2) 1.1021(3) -0.5044(2) 0.230(4) Uani 1 1 d D U . . .
C94_1 C 0.6837(5) 1.1223(5) -0.4989(4) 0.301(8) Uani 1 1 d D U . . .
C99_1 C 0.7496(5) 1.1217(7) -0.5503(5) 0.512(18) Uani 1 1 d D U . . .
H99A_1 H 0.761150 1.102789 -0.560010 0.769 Uiso 1 1 calc R U . . .
H99B_1 H 0.761112 1.126236 -0.532501 0.769 Uiso 1 1 calc R U . . .
H99C_1 H 0.750340 1.142298 -0.562064 0.769 Uiso 1 1 calc R U . . .
C98_1 C 0.7195(9) 1.0670(6) -0.5453(6) 0.64(2) Uani 1 1 d D U . . .
H98A_1 H 0.744177 1.064089 -0.548168 0.962 Uiso 1 1 calc R U . . .
H98B_1 H 0.707001 1.056108 -0.560779 0.962 Uiso 1 1 calc R U . . .
H98C_1 H 0.712722 1.056352 -0.527588 0.962 Uiso 1 1 calc R U . . .
C97_1 C 0.7095(6) 1.1112(6) -0.5444(4) 0.518(14) Uani 1 1 d D U . . .
H97_1 H 0.693217 1.118724 -0.559385 0.622 Uiso 1 1 calc R U . . .
N96_1 N 0.7090(4) 1.1337(5) -0.5182(4) 0.437(10) Uani 1 1 d D U . . .
H96_1 H 0.722537 1.151390 -0.515372 0.525 Uiso 1 1 calc R U . . .
N100_1 N 0.36201(13) 1.08201(17) -0.23731(16) 0.149(3) Uani 1 1 d G U . . .
H100_1 H 0.341484 1.074296 -0.241494 0.179 Uiso 1 1 calc R U . . .
C101_1 C 0.38847(19) 1.0915(2) -0.25717(12) 0.156(3) Uani 1 1 d G U . . .
C102_1 C 0.41819(15) 1.1029(2) -0.24147(18) 0.183(4) Uani 1 1 d G U . . .
H102_1 H 0.439265 1.110559 -0.249196 0.219 Uiso 1 1 calc R U . . .
C103_1 C 0.41010(19) 1.1004(2) -0.21191(16) 0.170(4) Uani 1 1 d G U . . .
H103_1 H 0.424934 1.106174 -0.196872 0.204 Uiso 1 1 calc R U . . .
C104_1 C 0.3754(2) 1.0875(2) -0.20934(13) 0.154(3) Uani 1 1 d G U . . .
C105_1 C 0.3564(3) 1.0817(3) -0.1853(2) 0.153(3) Uani 1 1 d . U . . .
C106_1 C 0.37802(17) 1.0859(2) -0.15754(12) 0.148(3) Uani 1 1 d G U . . .
C107_1 C 0.4016(2) 1.05950(17) -0.15082(15) 0.181(4) Uani 1 1 d G U . . .
H107_1 H 0.403525 1.039943 -0.162562 0.217 Uiso 1 1 calc R U . . .
C108_1 C 0.42247(18) 1.06232(18) -0.12656(17) 0.193(5) Uani 1 1 d G U . . .
H108_1 H 0.438282 1.044644 -0.122066 0.231 Uiso 1 1 calc R U . . .
C109_1 C 0.41967(17) 1.0916(2) -0.10902(13) 0.153(3) Uani 1 1 d G U . . .
C110_1 C 0.39603(19) 1.11797(17) -0.11573(15) 0.163(4) Uani 1 1 d G U . . .
H110_1 H 0.394157 1.137535 -0.103994 0.195 Uiso 1 1 calc R U . . .
C111_1 C 0.37521(16) 1.11516(18) -0.14000(16) 0.174(4) Uani 1 1 d G U . . .
H111_1 H 0.359399 1.132835 -0.144490 0.209 Uiso 1 1 calc R U . . .
C112_1 C 0.44148(19) 1.0970(2) -0.08234(14) 0.151(3) Uani 1 1 d G U . . .
C113_1 C 0.4765(2) 1.0873(2) -0.08406(14) 0.243(6) Uani 1 1 d G U . . .
H113_1 H 0.485886 1.080180 -0.101468 0.291 Uiso 1 1 calc R U . . .
C114_1 C 0.49743(15) 1.0881(2) -0.05977(19) 0.214(5) Uani 1 1 d G U . . .
H114_1 H 0.520850 1.081640 -0.060926 0.257 Uiso 1 1 calc R U . . .
C115_1 C 0.4834(2) 1.09874(19) -0.03376(15) 0.147(3) Uani 1 1 d G U . . .
C116_1 C 0.4484(2) 1.10847(18) -0.03204(14) 0.157(3) Uani 1 1 d G U . . .
H116_1 H 0.438977 1.115558 -0.014637 0.189 Uiso 1 1 calc R U . . .
C117_1 C 0.42743(14) 1.10759(18) -0.05633(18) 0.158(4) Uani 1 1 d G U . . .
H117_1 H 0.404013 1.114100 -0.055179 0.189 Uiso 1 1 calc R U . . .
N118_1 N 0.5027(2) 1.10094(19) -0.00733(17) 0.146(3) Uani 1 1 d . U . . .
H118_1 H 0.492905 1.108672 0.007969 0.175 Uiso 1 1 calc R U . . .
C119_1 C 0.5347(4) 1.0912(2) -0.0071(2) 0.147(4) Uani 1 1 d D U . . .
O120_1 O 0.55187(17) 1.07294(16) -0.02063(16) 0.140(2) Uani 1 1 d . U . . .
N121_1 N 0.5890(2) 1.09998(17) 0.01810(13) 0.152(3) Uani 1 1 d G U . . .
C122_1 C 0.55288(19) 1.1031(2) 0.02034(16) 0.169(4) Uani 1 1 d DG U . . .
C123_1 C 0.53803(16) 1.1165(3) 0.0452(2) 0.243(6) Uani 1 1 d G U . . .
H123_1 H 0.513848 1.118595 0.046660 0.292 Uiso 1 1 calc R U . . .
C124_1 C 0.5593(2) 1.1269(3) 0.06772(16) 0.276(7) Uani 1 1 d G U . . .
H124_1 H 0.549402 1.135849 0.084326 0.331 Uiso 1 1 calc R U . . .
C125_1 C 0.5955(2) 1.1238(3) 0.06548(16) 0.253(6) Uani 1 1 d G U . . .
H125_1 H 0.609740 1.130676 0.080576 0.304 Uiso 1 1 calc R U . . .
C126_1 C 0.61034(15) 1.1103(2) 0.04066(18) 0.180(4) Uani 1 1 d G U . . .
O128_1 O 0.65566(19) 1.0991(2) 0.00775(19) 0.169(3) Uani 1 1 d . U . . .
C127_1 C 0.6480(4) 1.1053(4) 0.0323(4) 0.191(5) Uani 1 1 d . U . . .
N129_1 N 0.6720(3) 1.1134(3) 0.0530(2) 0.239(5) Uani 1 1 d D U . . .
H129_1 H 0.665545 1.118875 0.069988 0.286 Uiso 1 1 calc R U . . .
C130_1 C 0.7097(4) 1.1122(5) 0.0451(4) 0.326(9) Uani 1 1 d D U . . .
H130_1 H 0.712562 1.121179 0.025603 0.391 Uiso 1 1 calc R U . . .
C131_1 C 0.7250(4) 1.0754(5) 0.0469(5) 0.406(12) Uani 1 1 d D U . . .
H13A_1 H 0.718341 1.062270 0.030258 0.610 Uiso 1 1 calc R U . . .
H13B_1 H 0.716278 1.063872 0.063709 0.610 Uiso 1 1 calc R U . . .
H13C_1 H 0.750080 1.076782 0.047893 0.610 Uiso 1 1 calc R U . . .
C132_1 C 0.7315(4) 1.1345(6) 0.0657(5) 0.440(14) Uani 1 1 d D U . . .
H13D_1 H 0.755408 1.126942 0.065140 0.660 Uiso 1 1 calc R U . . .
H13E_1 H 0.722505 1.131950 0.084751 0.660 Uiso 1 1 calc R U . . .
H13F_1 H 0.730120 1.158664 0.060078 0.660 Uiso 1 1 calc R U . . .
N1_2 N 0.30308(13) 1.2568(2) -0.41202(14) 0.156(3) Uani 1 1 d G U . . .
H1_2 H 0.280756 1.253872 -0.411771 0.188 Uiso 0.5 1 calc R U P . .
C2_2 C 0.32082(19) 1.28946(16) -0.41217(17) 0.156(3) Uani 1 1 d G U . . .
C3_2 C 0.35737(17) 1.2827(2) -0.41260(18) 0.169(4) Uani 1 1 d G U . . .
H3_2 H 0.375033 1.299426 -0.412779 0.202 Uiso 1 1 calc R U . . .
C4_2 C 0.36220(14) 1.2458(2) -0.41272(18) 0.168(4) Uani 1 1 d G U . . .
H4_2 H 0.383593 1.234193 -0.412990 0.201 Uiso 1 1 calc R U . . .
C5_2 C 0.32865(19) 1.22983(16) -0.41236(17) 0.158(3) Uani 1 1 d G U . . .
C6_2 C 0.3222(3) 1.1952(3) -0.4132(2) 0.151(3) Uani 1 1 d . U . . .
C7_2 C 0.35258(16) 1.16956(16) -0.41337(19) 0.149(3) Uani 1 1 d G U . . .
C8_2 C 0.36618(19) 1.1532(2) -0.38925(14) 0.170(4) Uani 1 1 d G U . . .
H8_2 H 0.356493 1.157640 -0.371364 0.204 Uiso 1 1 calc R U . . .
C9_2 C 0.39427(19) 1.13032(19) -0.39185(15) 0.164(4) Uani 1 1 d G U . . .
H9_2 H 0.403373 1.119398 -0.375710 0.196 Uiso 1 1 calc R U . . .
C10_2 C 0.40875(15) 1.12373(17) -0.41858(19) 0.150(3) Uani 1 1 d G U . . .
C11_2 C 0.3951(2) 1.1401(2) -0.44270(14) 0.185(4) Uani 1 1 d G U . . .
H11_2 H 0.404834 1.135650 -0.460588 0.223 Uiso 1 1 calc R U . . .
C12_2 C 0.3671(2) 1.16297(19) -0.44010(15) 0.188(4) Uani 1 1 d G U . . .
H12_2 H 0.357954 1.173892 -0.456242 0.226 Uiso 1 1 calc R U . . .
C13_2 C 0.43897(17) 1.09821(18) -0.42089(18) 0.156(3) Uani 1 1 d G U . . .
C14_2 C 0.44135(18) 1.0685(2) -0.40385(15) 0.184(4) Uani 1 1 d G U . . .
H14_2 H 0.423982 1.063698 -0.390473 0.221 Uiso 1 1 calc R U . . .
C15_2 C 0.4697(2) 1.04595(18) -0.40679(17) 0.203(5) Uani 1 1 d G U . . .
H15_2 H 0.471276 1.026075 -0.395381 0.244 Uiso 1 1 calc R U . . .
C16_2 C 0.49564(17) 1.05312(19) -0.42678(18) 0.169(4) Uani 1 1 d G U . . .
C17_2 C 0.4933(2) 1.0828(2) -0.44382(17) 0.228(6) Uani 1 1 d G U . . .
H17_2 H 0.510627 1.087629 -0.457197 0.274 Uiso 1 1 calc R U . . .
C18_2 C 0.4649(2) 1.10537(18) -0.44088(18) 0.239(6) Uani 1 1 d G U . . .
H18_2 H 0.463332 1.125253 -0.452289 0.287 Uiso 1 1 calc R U . . .
N19_2 N 0.5251(2) 1.0293(2) -0.4285(2) 0.178(3) Uani 1 1 d D U . . .
H19_2 H 0.522611 1.008933 -0.420988 0.214 Uiso 1 1 calc R U . . .
C20_2 C 0.5558(3) 1.0364(3) -0.4409(2) 0.186(5) Uani 1 1 d D U . . .
O21_2 O 0.56074(17) 1.0573(2) -0.45689(17) 0.162(3) Uani 1 1 d D U . . .
N22_2 N 0.6150(2) 1.02224(17) -0.44291(18) 0.196(4) Uani 1 1 d G U . . .
C23_2 C 0.58263(19) 1.0087(2) -0.4352(2) 0.205(5) Uani 1 1 d DG U . . .
C24_2 C 0.5804(2) 0.9755(3) -0.4231(2) 0.262(7) Uani 1 1 d G U . . .
H24_2 H 0.558745 0.966383 -0.417945 0.314 Uiso 1 1 calc R U . . .
C25_2 C 0.6106(3) 0.9558(2) -0.4189(2) 0.322(8) Uani 1 1 d G U . . .
H25_2 H 0.609134 0.933621 -0.410824 0.386 Uiso 1 1 calc R U . . .
C26_2 C 0.6430(2) 0.9694(3) -0.4266(3) 0.313(8) Uani 1 1 d G U . . .
H26_2 H 0.663207 0.956278 -0.423769 0.376 Uiso 1 1 calc R U . . .
C27_2 C 0.64522(19) 1.0026(3) -0.4386(2) 0.239(6) Uani 1 1 d DG U . . .
C28_2 C 0.6736(4) 1.0226(4) -0.4501(5) 0.253(7) Uani 1 1 d D U . . .
O29_2 O 0.6738(2) 1.0511(3) -0.4576(2) 0.206(4) Uani 1 1 d D U . . .
N30_2 N 0.7074(3) 1.0074(4) -0.4453(4) 0.326(7) Uani 1 1 d D U . . .
H30_2 H 0.708867 0.989526 -0.434110 0.391 Uiso 1 1 calc R U . . .
C31_2 C 0.7388(4) 1.0203(6) -0.4581(5) 0.396(11) Uani 1 1 d D U . . .
H31_2 H 0.737957 1.045913 -0.458776 0.475 Uiso 1 1 calc R U . . .
C32_2 C 0.7700(6) 1.0088(8) -0.4395(6) 0.527(17) Uani 1 1 d D U . . .
H32A_2 H 0.762977 0.989723 -0.427356 0.791 Uiso 1 1 calc R U . . .
H32B_2 H 0.777587 1.028068 -0.427850 0.791 Uiso 1 1 calc R U . . .
H32C_2 H 0.788947 1.001321 -0.451519 0.791 Uiso 1 1 calc R U . . .
C33_2 C 0.7460(6) 1.0056(9) -0.4894(6) 0.545(18) Uani 1 1 d D U . . .
H33A_2 H 0.733145 0.984276 -0.492139 0.818 Uiso 1 1 calc R U . . .
H33B_2 H 0.770563 1.001123 -0.491699 0.818 Uiso 1 1 calc R U . . .
H33C_2 H 0.738596 1.022590 -0.503292 0.818 Uiso 1 1 calc R U . . .
N1_3 N 0.29435(12) 1.27980(14) -0.07549(12) 0.120(2) Uani 1 1 d G U . . .
H1_3 H 0.275675 1.267221 -0.075613 0.144 Uiso 0.5 1 calc R U P . .
C2_3 C 0.29567(14) 1.31694(14) -0.07498(15) 0.117(3) Uani 1 1 d G U . . .
C3_3 C 0.33141(17) 1.32716(14) -0.07495(15) 0.142(3) Uani 1 1 d G U . . .
H3_3 H 0.339752 1.350032 -0.074655 0.170 Uiso 1 1 calc R U . . .
C4_3 C 0.35218(11) 1.29634(18) -0.07543(15) 0.144(3) Uani 1 1 d G U . . .
H4_3 H 0.376505 1.295472 -0.075518 0.172 Uiso 1 1 calc R U . . .
C5_3 C 0.32927(14) 1.26706(13) -0.07577(15) 0.120(3) Uani 1 1 d G U . . .
C6_3 C 0.3387(2) 1.2330(2) -0.07532(19) 0.118(3) Uani 1 1 d . U . . .
C7_3 C 0.37727(12) 1.22384(15) -0.07459(16) 0.122(3) Uani 1 1 d G U . . .
C8_3 C 0.39600(17) 1.21898(17) -0.09976(12) 0.155(3) Uani 1 1 d G U . . .
H8_3 H 0.384606 1.220186 -0.117307 0.186 Uiso 1 1 calc R U . . .
C9_3 C 0.43174(17) 1.21231(17) -0.09871(12) 0.152(3) Uani 1 1 d G U . . .
H9_3 H 0.444271 1.209051 -0.115549 0.183 Uiso 1 1 calc R U . . .
C10_3 C 0.44877(12) 1.21050(15) -0.07248(16) 0.117(3) Uani 1 1 d G U . . .
C11_3 C 0.43004(17) 1.21536(17) -0.04731(12) 0.153(3) Uani 1 1 d G U . . .
H11_3 H 0.441434 1.214150 -0.029764 0.184 Uiso 1 1 calc R U . . .
C12_3 C 0.39430(17) 1.22203(17) -0.04836(13) 0.153(3) Uani 1 1 d G U . . .
H12_3 H 0.381769 1.225285 -0.031521 0.184 Uiso 1 1 calc R U . . .
C13_3 C 0.48726(12) 1.20246(15) -0.07127(15) 0.116(3) Uani 1 1 d G U . . .
C14_3 C 0.50755(17) 1.20863(15) -0.09542(12) 0.147(3) Uani 1 1 d G U . . .
H14_3 H 0.497481 1.218533 -0.111614 0.176 Uiso 1 1 calc R U . . .
C15_3 C 0.54290(16) 1.20000(16) -0.09536(12) 0.149(3) Uani 1 1 d G U . . .
H15_3 H 0.556481 1.204131 -0.111517 0.179 Uiso 1 1 calc R U . . .
C16_3 C 0.55796(12) 1.18520(14) -0.07115(15) 0.116(3) Uani 1 1 d G U . . .
C17_3 C 0.53767(17) 1.17904(14) -0.04700(12) 0.118(3) Uani 1 1 d G U . . .
H17_3 H 0.547739 1.169134 -0.030809 0.141 Uiso 1 1 calc R U . . .
C18_3 C 0.50232(16) 1.18766(15) -0.04706(12) 0.126(3) Uani 1 1 d G U . . .
H18_3 H 0.488738 1.183536 -0.030906 0.152 Uiso 1 1 calc R U . . .
N19_3 N 0.59493(16) 1.17533(17) -0.07261(15) 0.128(2) Uani 1 1 d D U . . .
H19_3 H 0.609213 1.187698 -0.082609 0.154 Uiso 1 1 calc R U . . .
C20_3 C 0.6069(2) 1.1467(2) -0.0583(2) 0.132(3) Uani 1 1 d D U . . .
O21_3 O 0.59461(16) 1.13045(15) -0.04028(15) 0.131(2) Uani 1 1 d D U . . .
N22_3 N 0.65617(17) 1.10920(19) -0.05755(14) 0.162(3) Uani 1 1 d G U . . .
C23_3 C 0.64533(15) 1.1420(2) -0.06684(17) 0.163(4) Uani 1 1 d DG U . . .
C24_3 C 0.6682(2) 1.16329(18) -0.0821(2) 0.225(5) Uani 1 1 d G U . . .
H24_3 H 0.660961 1.185253 -0.088289 0.270 Uiso 1 1 calc R U . . .
C25_3 C 0.7019(2) 1.1517(2) -0.0880(2) 0.286(7) Uani 1 1 d G U . . .
H25_3 H 0.717252 1.165968 -0.098223 0.344 Uiso 1 1 calc R U . . .
C26_3 C 0.71278(15) 1.1189(3) -0.0787(2) 0.270(7) Uani 1 1 d G U . . .
H26_3 H 0.735346 1.111186 -0.082725 0.324 Uiso 1 1 calc R U . . .
C27_3 C 0.68990(19) 1.09765(19) -0.06351(18) 0.219(5) Uani 1 1 d G U . . .
O29_3 O 0.6701(2) 1.0466(2) -0.0375(2) 0.196(3) Uani 1 1 d D U . . .
N30_3 N 0.7258(3) 1.0463(4) -0.0555(3) 0.308(6) Uani 1 1 d D U . . .
H30_3 H 0.741291 1.059766 -0.063113 0.369 Uiso 1 1 calc R U . . .
C32_3 C 0.7714(7) 1.0060(9) -0.0678(6) 0.66(2) Uani 1 1 d D U . . .
H32A_3 H 0.783066 0.984307 -0.063875 0.993 Uiso 1 1 calc R U . . .
H32B_3 H 0.786932 1.025163 -0.064017 0.993 Uiso 1 1 calc R U . . .
H32C_3 H 0.764410 1.006560 -0.087559 0.993 Uiso 1 1 calc R U . . .
C33_3 C 0.7526(7) 1.0138(7) -0.0175(5) 0.524(18) Uani 1 1 d D U . . .
H33A_3 H 0.734370 1.014327 -0.003358 0.786 Uiso 1 1 calc R U . . .
H33B_3 H 0.765521 1.035353 -0.016819 0.786 Uiso 1 1 calc R U . . .
H33C_3 H 0.768030 0.994568 -0.013712 0.786 Uiso 1 1 calc R U . . .
C31_3 C 0.7363(5) 1.0094(5) -0.0473(4) 0.405(12) Uani 1 1 d D U . . .
H31_3 H 0.718382 0.991220 -0.049330 0.486 Uiso 1 1 calc R U . . .
C28_3 C 0.6913(4) 1.0598(5) -0.0513(4) 0.239(6) Uani 1 1 d 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 O29_3 2.377(8) . ?
EU1 O128_1 2.402(8) . ?
EU1 O21_3 2.409(6) . ?
EU1 O29_1 2.431(7) 3_665 ?
EU1 O21_1 2.433(7) 3_665 ?
EU1 O120_1 2.455(7) . ?
EU1 N121_1 2.514(6) . ?
EU1 N22_3 2.529(6) . ?
EU1 N22_1 2.558(6) 3_665 ?
EU1 C28_3 3.162(14) . ?
EU1 C20_3 3.190(11) . ?
EU1 C127_1 3.228(17) . ?
EU2 O95_1 2.387(8) . ?
EU2 O87_1 2.407(7) . ?
EU2 O29_2 2.416(9) . ?
EU2 O54_1 2.444(8) 3_665 ?
EU2 O62_1 2.450(8) 3_665 ?
EU2 O21_2 2.480(7) . ?
EU2 N55_1 2.505(7) 3_665 ?
EU2 N88_1 2.535(6) . ?
EU2 N22_2 2.537(7) . ?
EU2 C28_2 3.138(17) . ?
EU2 C94_1 3.234(14) . ?
EU2 C20_2 3.247(14) . ?
N1_1 C2_1 1.4200 . ?
N1_1 C5_1 1.4200 . ?
C2_1 C105_1 1.357(11) . ?
C2_1 C3_1 1.4200 . ?
C3_1 C4_1 1.4200 . ?
C3_1 H3_1 0.9300 . ?
C4_1 C5_1 1.4200 . ?
C4_1 H4_1 0.9300 . ?
C5_1 C6_1 1.349(11) . ?
C6_1 C35_1 1.386(11) . ?
C6_1 C7_1 1.519(11) . ?
C7_1 C8_1 1.3900 . ?
C7_1 C12_1 1.3900 . ?
C8_1 C9_1 1.3900 . ?
C8_1 H8_1 0.9300 . ?
C9_1 C10_1 1.3900 . ?
C9_1 H9_1 0.9300 . ?
C10_1 C11_1 1.3900 . ?
C10_1 C13_1 1.524(7) . ?
C11_1 C12_1 1.3900 . ?
C11_1 H11_1 0.9300 . ?
C12_1 H12_1 0.9300 . ?
C13_1 C14_1 1.3900 . ?
C13_1 C18_1 1.3900 . ?
C14_1 C15_1 1.3900 . ?
C14_1 H14_1 0.9300 . ?
C15_1 C16_1 1.3900 . ?
C15_1 H15_1 0.9300 . ?
C16_1 C17_1 1.3900 . ?
C16_1 N19_1 1.436(9) . ?
C17_1 C18_1 1.3900 . ?
C17_1 H17_1 0.9300 . ?
C18_1 H18_1 0.9300 . ?
N19_1 C20_1 1.351(11) . ?
N19_1 H19_1 0.8600 . ?
C20_1 O21_1 1.172(10) . ?
C20_1 C23_1 1.491(13) . ?
C20_1 EU1 3.249(13) 4_465 ?
O21_1 EU1 2.433(7) 4_465 ?
N22_1 C23_1 1.3900 . ?
N22_1 C27_1 1.3900 . ?
N22_1 EU1 2.557(6) 4_465 ?
C23_1 C24_1 1.3900 . ?
C24_1 C25_1 1.3900 . ?
C24_1 H24_1 0.9300 . ?
C25_1 C26_1 1.3900 . ?
C25_1 H25_1 0.9300 . ?
C26_1 C27_1 1.3900 . ?
C26_1 H26_1 0.9300 . ?
C27_1 C28_1 1.531(14) . ?
C28_1 O29_1 1.189(11) . ?
C28_1 N30_1 1.348(11) . ?
C28_1 EU1 3.267(12) 4_465 ?
O29_1 EU1 2.431(7) 4_465 ?
N30_1 C31_1 1.453(13) . ?
N30_1 H30_1 0.8600 . ?
C31_1 C32_1 1.526(14) . ?
C31_1 C33_1 1.558(15) . ?
C31_1 H31_1 0.9800 . ?
C32_1 H32A_1 0.9600 . ?
C32_1 H32B_1 0.9600 . ?
C32_1 H32C_1 0.9600 . ?
C33_1 H33A_1 0.9600 . ?
C33_1 H33B_1 0.9600 . ?
C33_1 H33C_1 0.9600 . ?
N34_1 C38_1 1.4200 . ?
N34_1 C35_1 1.4200 . ?
N34_1 H34_1 0.8600 . ?
C35_1 C36_1 1.4200 . ?
C36_1 C37_1 1.4200 . ?
C36_1 H36_1 0.9300 . ?
C37_1 C38_1 1.4200 . ?
C37_1 H37_1 0.9300 . ?
C38_1 C39_1 1.362(10) . ?
C39_1 C68_1 1.339(10) . ?
C39_1 C40_1 1.547(11) . ?
C40_1 C41_1 1.3900 . ?
C40_1 C45_1 1.3900 . ?
C41_1 C42_1 1.3900 . ?
C41_1 H41_1 0.9300 . ?
C42_1 C43_1 1.3900 . ?
C42_1 H42_1 0.9300 . ?
C43_1 C44_1 1.3900 . ?
C43_1 C46_1 1.501(7) . ?
C44_1 C45_1 1.3900 . ?
C44_1 H44_1 0.9300 . ?
C45_1 H45_1 0.9300 . ?
C46_1 C47_1 1.3900 . ?
C46_1 C51_1 1.3900 . ?
C47_1 C48_1 1.3900 . ?
C47_1 H47_1 0.9300 . ?
C48_1 C49_1 1.3900 . ?
C48_1 H48_1 0.9300 . ?
C49_1 C50_1 1.3900 . ?
C49_1 N52_1 1.433(9) . ?
C50_1 C51_1 1.3900 . ?
C50_1 H50_1 0.9300 . ?
C51_1 H51_1 0.9300 . ?
N52_1 C53_1 1.328(12) . ?
N52_1 H52_1 0.8600 . ?
C53_1 O54_1 1.183(11) . ?
C53_1 C56_1 1.477(12) . ?
C53_1 EU2 3.264(15) 4_465 ?
O54_1 EU2 2.444(8) 4_465 ?
N55_1 C56_1 1.3900 . ?
N55_1 C60_1 1.3900 . ?
N55_1 EU2 2.505(7) 4_465 ?
C56_1 C57_1 1.3900 . ?
C57_1 C58_1 1.3900 . ?
C57_1 H57_1 0.9300 . ?
C58_1 C59_1 1.3900 . ?
C58_1 H58_1 0.9300 . ?
C59_1 C60_1 1.3900 . ?
C59_1 H59_1 0.9300 . ?
C60_1 C61_1 1.451(16) . ?
C61_1 O62_1 1.221(13) . ?
C61_1 N63_1 1.346(12) . ?
C61_1 EU2 3.263(15) 4_465 ?
O62_1 EU2 2.450(8) 4_465 ?
N63_1 C64_1 1.501(11) . ?
N63_1 H63_1 0.8600 . ?
C64_1 C66_1 1.566(15) . ?
C64_1 C65_1 1.770(17) . ?
C64_1 H64_1 0.9800 . ?
C65_1 H65A_1 0.9600 . ?
C65_1 H65B_1 0.9600 . ?
C65_1 H65C_1 0.9600 . ?
C66_1 H66A_1 0.9600 . ?
C66_1 H66B_1 0.9600 . ?
C66_1 H66C_1 0.9600 . ?
N67_1 C68_1 1.4200 . ?
N67_1 C71_1 1.4200 . ?
C68_1 C69_1 1.4200 . ?
C69_1 C70_1 1.4200 . ?
C69_1 H69_1 0.9300 . ?
C70_1 C71_1 1.4200 . ?
C70_1 H70_1 0.9300 . ?
C71_1 C72_1 1.346(11) . ?
C72_1 C101_1 1.420(11) . ?
C72_1 C73_1 1.469(10) . ?
C73_1 C74_1 1.3900 . ?
C73_1 C78_1 1.3900 . ?
C74_1 C75_1 1.3900 . ?
C74_1 H74_1 0.9300 . ?
C75_1 C76_1 1.3900 . ?
C75_1 H75_1 0.9300 . ?
C76_1 C77_1 1.3900 . ?
C76_1 C79_1 1.503(7) . ?
C77_1 C78_1 1.3900 . ?
C77_1 H77_1 0.9300 . ?
C78_1 H78_1 0.9300 . ?
C79_1 C80_1 1.3900 . ?
C79_1 C84_1 1.3900 . ?
C80_1 C81_1 1.3900 . ?
C80_1 H80_1 0.9300 . ?
C81_1 C82_1 1.3900 . ?
C81_1 H81_1 0.9300 . ?
C82_1 C83_1 1.3900 . ?
C82_1 N85_1 1.448(8) . ?
C83_1 C84_1 1.3900 . ?
C83_1 H83_1 0.9300 . ?
C84_1 H84_1 0.9300 . ?
N85_1 C86_1 1.317(10) . ?
N85_1 H85_1 0.8600 . ?
C86_1 O87_1 1.174(10) . ?
C86_1 C89_1 1.564(12) . ?
N88_1 C89_1 1.3900 . ?
N88_1 C93_1 1.3900 . ?
C89_1 C90_1 1.3900 . ?
C90_1 C91_1 1.3900 . ?
C90_1 H90_1 0.9300 . ?
C91_1 C92_1 1.3900 . ?
C91_1 H91_1 0.9300 . ?
C92_1 C93_1 1.3900 . ?
C92_1 H92_1 0.9300 . ?
C93_1 C94_1 1.495(16) . ?
O95_1 C94_1 1.191(13) . ?
C94_1 N96_1 1.393(13) . ?
C99_1 C97_1 1.606(17) . ?
C99_1 H99A_1 0.9600 . ?
C99_1 H99B_1 0.9600 . ?
C99_1 H99C_1 0.9600 . ?
C98_1 C97_1 1.730(19) . ?
C98_1 H98A_1 0.9600 . ?
C98_1 H98B_1 0.9600 . ?
C98_1 H98C_1 0.9600 . ?
C97_1 N96_1 1.500(12) . ?
C97_1 H97_1 0.9800 . ?
N96_1 H96_1 0.8600 . ?
N100_1 C101_1 1.4200 . ?
N100_1 C104_1 1.4200 . ?
N100_1 H100_1 0.8600 . ?
C101_1 C102_1 1.4200 . ?
C102_1 C103_1 1.4200 . ?
C102_1 H102_1 0.9300 . ?
C103_1 C104_1 1.4200 . ?
C103_1 H103_1 0.9300 . ?
C104_1 C105_1 1.355(11) . ?
C105_1 C106_1 1.549(11) . ?
C106_1 C107_1 1.3900 . ?
C106_1 C111_1 1.3900 . ?
C107_1 C108_1 1.3900 . ?
C107_1 H107_1 0.9300 . ?
C108_1 C109_1 1.3900 . ?
C108_1 H108_1 0.9300 . ?
C109_1 C110_1 1.3900 . ?
C109_1 C112_1 1.515(7) . ?
C110_1 C111_1 1.3900 . ?
C110_1 H110_1 0.9300 . ?
C111_1 H111_1 0.9300 . ?
C112_1 C113_1 1.3900 . ?
C112_1 C117_1 1.3900 . ?
C113_1 C114_1 1.3900 . ?
C113_1 H113_1 0.9300 . ?
C114_1 C115_1 1.3900 . ?
C114_1 H114_1 0.9300 . ?
C115_1 C116_1 1.3900 . ?
C115_1 N118_1 1.442(9) . ?
C116_1 C117_1 1.3900 . ?
C116_1 H116_1 0.9300 . ?
C117_1 H117_1 0.9300 . ?
N118_1 C119_1 1.278(12) . ?
N118_1 H118_1 0.8600 . ?
C119_1 O120_1 1.146(11) . ?
C119_1 C122_1 1.530(10) . ?
N121_1 C122_1 1.3900 . ?
N121_1 C126_1 1.3900 . ?
C122_1 C123_1 1.3900 . ?
C123_1 C124_1 1.3900 . ?
C123_1 H123_1 0.9300 . ?
C124_1 C125_1 1.3900 . ?
C124_1 H124_1 0.9300 . ?
C125_1 C126_1 1.3900 . ?
C125_1 H125_1 0.9300 . ?
C126_1 C127_1 1.503(16) . ?
O128_1 C127_1 1.207(13) . ?
C127_1 N129_1 1.369(15) . ?
N129_1 C130_1 1.485(14) . ?
N129_1 H129_1 0.8600 . ?
C130_1 C131_1 1.528(16) . ?
C130_1 C132_1 1.532(15) . ?
C130_1 H130_1 0.9800 . ?
C131_1 H13A_1 0.9600 . ?
C131_1 H13B_1 0.9600 . ?
C131_1 H13C_1 0.9600 . ?
C132_1 H13D_1 0.9600 . ?
C132_1 H13E_1 0.9600 . ?
C132_1 H13F_1 0.9600 . ?
N1_2 C2_2 1.4200 . ?
N1_2 C5_2 1.4200 . ?
N1_2 H1_2 0.8600 . ?
C2_2 C6_2 1.391(9) 3_665 ?
C2_2 C3_2 1.4200 . ?
C3_2 C4_2 1.4200 . ?
C3_2 H3_2 0.9300 . ?
C4_2 C5_2 1.4200 . ?
C4_2 H4_2 0.9300 . ?
C5_2 C6_2 1.347(10) . ?
C6_2 C2_2 1.392(16) 4_465 ?
C6_2 C7_2 1.519(10) . ?
C7_2 C8_2 1.3900 . ?
C7_2 C12_2 1.3900 . ?
C8_2 C9_2 1.3900 . ?
C8_2 H8_2 0.9300 . ?
C9_2 C10_2 1.3900 . ?
C9_2 H9_2 0.9300 . ?
C10_2 C11_2 1.3900 . ?
C10_2 C13_2 1.515(7) . ?
C11_2 C12_2 1.3900 . ?
C11_2 H11_2 0.9300 . ?
C12_2 H12_2 0.9300 . ?
C13_2 C14_2 1.3900 . ?
C13_2 C18_2 1.3900 . ?
C14_2 C15_2 1.3900 . ?
C14_2 H14_2 0.9300 . ?
C15_2 C16_2 1.3900 . ?
C15_2 H15_2 0.9300 . ?
C16_2 C17_2 1.3900 . ?
C16_2 N19_2 1.449(9) . ?
C17_2 C18_2 1.3900 . ?
C17_2 H17_2 0.9300 . ?
C18_2 H18_2 0.9300 . ?
N19_2 C20_2 1.334(12) . ?
N19_2 H19_2 0.8600 . ?
C20_2 O21_2 1.110(11) . ?
C20_2 C23_2 1.499(12) . ?
N22_2 C23_2 1.3900 . ?
N22_2 C27_2 1.3900 . ?
C23_2 C24_2 1.3900 . ?
C24_2 C25_2 1.3900 . ?
C24_2 H24_2 0.9300 . ?
C25_2 C26_2 1.3900 . ?
C25_2 H25_2 0.9300 . ?
C26_2 C27_2 1.3900 . ?
C26_2 H26_2 0.9300 . ?
C27_2 C28_2 1.431(14) . ?
C28_2 O29_2 1.145(13) . ?
C28_2 N30_2 1.435(14) . ?
N30_2 C31_2 1.430(15) . ?
N30_2 H30_2 0.8600 . ?
C31_2 C32_2 1.542(16) . ?
C31_2 C33_2 1.591(17) . ?
C31_2 H31_2 0.9800 . ?
C32_2 H32A_2 0.9600 . ?
C32_2 H32B_2 0.9600 . ?
C32_2 H32C_2 0.9600 . ?
C33_2 H33A_2 0.9600 . ?
C33_2 H33B_2 0.9600 . ?
C33_2 H33C_2 0.9600 . ?
N1_3 C5_3 1.4200 . ?
N1_3 C2_3 1.4200 . ?
N1_3 H1_3 0.8600 . ?
C2_3 C6_3 1.375(8) 3_665 ?
C2_3 C3_3 1.4200 . ?
C3_3 C4_3 1.4200 . ?
C3_3 H3_3 0.9300 . ?
C4_3 C5_3 1.4200 . ?
C4_3 H4_3 0.9300 . ?
C5_3 C6_3 1.351(8) . ?
C6_3 C2_3 1.375(13) 4_465 ?
C6_3 C7_3 1.514(8) . ?
C7_3 C8_3 1.3900 . ?
C7_3 C12_3 1.3900 . ?
C8_3 C9_3 1.3900 . ?
C8_3 H8_3 0.9300 . ?
C9_3 C10_3 1.3900 . ?
C9_3 H9_3 0.9300 . ?
C10_3 C11_3 1.3900 . ?
C10_3 C13_3 1.503(6) . ?
C11_3 C12_3 1.3900 . ?
C11_3 H11_3 0.9300 . ?
C12_3 H12_3 0.9300 . ?
C13_3 C14_3 1.3900 . ?
C13_3 C18_3 1.3900 . ?
C14_3 C15_3 1.3900 . ?
C14_3 H14_3 0.9300 . ?
C15_3 C16_3 1.3900 . ?
C15_3 H15_3 0.9300 . ?
C16_3 C17_3 1.3900 . ?
C16_3 N19_3 1.463(7) . ?
C17_3 C18_3 1.3900 . ?
C17_3 H17_3 0.9300 . ?
C18_3 H18_3 0.9300 . ?
N19_3 C20_3 1.362(10) . ?
N19_3 H19_3 0.8600 . ?
C20_3 O21_3 1.146(9) . ?
C20_3 C23_3 1.533(10) . ?
N22_3 C23_3 1.3900 . ?
N22_3 C27_3 1.3900 . ?
C23_3 C24_3 1.3900 . ?
C24_3 C25_3 1.3900 . ?
C24_3 H24_3 0.9300 . ?
C25_3 C26_3 1.3900 . ?
C25_3 H25_3 0.9300 . ?
C26_3 C27_3 1.3900 . ?
C26_3 H26_3 0.9300 . ?
C27_3 C28_3 1.555(18) . ?
O29_3 C28_3 1.152(13) . ?
N30_3 C28_3 1.428(13) . ?
N30_3 C31_3 1.516(14) . ?
N30_3 H30_3 0.8600 . ?
C32_3 C31_3 1.655(17) . ?
C32_3 H32A_3 0.9600 . ?
C32_3 H32B_3 0.9600 . ?
C32_3 H32C_3 0.9600 . ?
C33_3 C31_3 1.534(17) . ?
C33_3 H33A_3 0.9600 . ?
C33_3 H33B_3 0.9600 . ?
C33_3 H33C_3 0.9600 . ?
C31_3 H31_3 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
O29_3 EU1 O128_1 76.7(3) . . ?
O29_3 EU1 O21_3 128.4(3) . . ?
O128_1 EU1 O21_3 91.7(2) . . ?
O29_3 EU1 O29_1 74.4(3) . 3_665 ?
O128_1 EU1 O29_1 76.2(3) . 3_665 ?
O21_3 EU1 O29_1 151.5(3) . 3_665 ?
O29_3 EU1 O21_1 92.2(3) . 3_665 ?
O128_1 EU1 O21_1 152.5(3) . 3_665 ?
O21_3 EU1 O21_1 75.5(2) . 3_665 ?
O29_1 EU1 O21_1 125.4(3) 3_665 3_665 ?
O29_3 EU1 O120_1 152.4(3) . . ?
O128_1 EU1 O120_1 124.6(3) . . ?
O21_3 EU1 O120_1 72.8(2) . . ?
O29_1 EU1 O120_1 92.7(2) 3_665 . ?
O21_1 EU1 O120_1 75.3(2) 3_665 . ?
O29_3 EU1 N121_1 135.5(3) . . ?
O128_1 EU1 N121_1 63.6(3) . . ?
O21_3 EU1 N121_1 74.3(2) . . ?
O29_1 EU1 N121_1 77.2(3) 3_665 . ?
O21_1 EU1 N121_1 132.3(2) 3_665 . ?
O120_1 EU1 N121_1 61.0(3) . . ?
O29_3 EU1 N22_3 64.5(3) . . ?
O128_1 EU1 N22_3 77.2(3) . . ?
O21_3 EU1 N22_3 63.9(2) . . ?
O29_1 EU1 N22_3 135.0(2) 3_665 . ?
O21_1 EU1 N22_3 75.3(2) 3_665 . ?
O120_1 EU1 N22_3 132.3(2) . . ?
N121_1 EU1 N22_3 120.8(2) . . ?
O29_3 EU1 N22_1 72.4(3) . 3_665 ?
O128_1 EU1 N22_1 133.5(3) . 3_665 ?
O21_3 EU1 N22_1 134.8(2) . 3_665 ?
O29_1 EU1 N22_1 62.6(3) 3_665 3_665 ?
O21_1 EU1 N22_1 62.9(2) 3_665 3_665 ?
O120_1 EU1 N22_1 80.0(2) . 3_665 ?
N121_1 EU1 N22_1 121.8(2) . 3_665 ?
N22_3 EU1 N22_1 117.4(2) . 3_665 ?
O29_3 EU1 C28_3 17.7(4) . . ?
O128_1 EU1 C28_3 74.6(5) . . ?
O21_3 EU1 C28_3 110.7(4) . . ?
O29_1 EU1 C28_3 91.1(4) 3_665 . ?
O21_1 EU1 C28_3 87.2(4) 3_665 . ?
O120_1 EU1 C28_3 160.8(4) . . ?
N121_1 EU1 C28_3 138.1(5) . . ?
N22_3 EU1 C28_3 46.8(3) . . ?
N22_1 EU1 C28_3 85.1(4) 3_665 . ?
O29_3 EU1 C20_3 111.5(3) . . ?
O128_1 EU1 C20_3 91.4(2) . . ?
O21_3 EU1 C20_3 17.4(2) . . ?
O29_1 EU1 C20_3 164.9(2) 3_665 . ?
O21_1 EU1 C20_3 69.17(18) 3_665 . ?
O120_1 EU1 C20_3 87.3(2) . . ?
N121_1 EU1 C20_3 89.7(2) . . ?
N22_3 EU1 C20_3 47.2(2) . . ?
N22_1 EU1 C20_3 132.1(2) 3_665 . ?
C28_3 EU1 C20_3 93.9(4) . . ?
O29_3 EU1 C127_1 91.2(4) . . ?
O128_1 EU1 C127_1 18.2(3) . . ?
O21_3 EU1 C127_1 91.4(3) . . ?
O29_1 EU1 C127_1 69.2(3) 3_665 . ?
O21_1 EU1 C127_1 165.4(3) 3_665 . ?
O120_1 EU1 C127_1 107.2(3) . . ?
N121_1 EU1 C127_1 46.4(3) . . ?
N22_3 EU1 C127_1 93.4(3) . . ?
N22_1 EU1 C127_1 131.5(3) 3_665 . ?
C28_3 EU1 C127_1 91.7(5) . . ?
C20_3 EU1 C127_1 96.4(3) . . ?
O95_1 EU2 O87_1 126.1(3) . . ?
O95_1 EU2 O29_2 76.4(4) . . ?
O87_1 EU2 O29_2 91.4(3) . . ?
O95_1 EU2 O54_1 92.4(3) . 3_665 ?
O87_1 EU2 O54_1 75.0(2) . 3_665 ?
O29_2 EU2 O54_1 152.6(3) . 3_665 ?
O95_1 EU2 O62_1 75.7(3) . 3_665 ?
O87_1 EU2 O62_1 152.3(3) . 3_665 ?
O29_2 EU2 O62_1 76.5(3) . 3_665 ?
O54_1 EU2 O62_1 125.4(3) 3_665 3_665 ?
O95_1 EU2 O21_2 154.4(3) . . ?
O87_1 EU2 O21_2 72.7(2) . . ?
O29_2 EU2 O21_2 124.2(3) . . ?
O54_1 EU2 O21_2 74.9(2) 3_665 . ?
O62_1 EU2 O21_2 93.4(3) 3_665 . ?
O95_1 EU2 N55_1 76.1(3) . 3_665 ?
O87_1 EU2 N55_1 133.0(3) . 3_665 ?
O29_2 EU2 N55_1 135.6(3) . 3_665 ?
O54_1 EU2 N55_1 62.1(3) 3_665 3_665 ?
O62_1 EU2 N55_1 63.3(3) 3_665 3_665 ?
O21_2 EU2 N55_1 78.3(2) . 3_665 ?
O95_1 EU2 N88_1 62.8(3) . . ?
O87_1 EU2 N88_1 63.3(3) . . ?
O29_2 EU2 N88_1 77.0(3) . . ?
O54_1 EU2 N88_1 75.7(3) 3_665 . ?
O62_1 EU2 N88_1 134.7(3) 3_665 . ?
O21_2 EU2 N88_1 131.8(2) . . ?
N55_1 EU2 N88_1 118.7(3) 3_665 . ?
O95_1 EU2 N22_2 134.7(3) . . ?
O87_1 EU2 N22_2 76.5(3) . . ?
O29_2 EU2 N22_2 63.2(3) . . ?
O54_1 EU2 N22_2 132.9(3) 3_665 . ?
O62_1 EU2 N22_2 75.8(3) 3_665 . ?
O21_2 EU2 N22_2 61.2(3) . . ?
N55_1 EU2 N22_2 119.5(3) 3_665 . ?
N88_1 EU2 N22_2 121.8(3) . . ?
O95_1 EU2 C28_2 91.4(4) . . ?
O87_1 EU2 C28_2 91.4(4) . . ?
O29_2 EU2 C28_2 18.6(3) . . ?
O54_1 EU2 C28_2 165.3(5) 3_665 . ?
O62_1 EU2 C28_2 69.3(5) 3_665 . ?
O21_2 EU2 C28_2 106.6(3) . . ?
N55_1 EU2 C28_2 132.6(5) 3_665 . ?
N88_1 EU2 C28_2 93.5(4) . . ?
N22_2 EU2 C28_2 45.5(3) . . ?
O95_1 EU2 C94_1 17.3(4) . . ?
O87_1 EU2 C94_1 109.1(3) . . ?
O29_2 EU2 C94_1 71.2(5) . . ?
O54_1 EU2 C94_1 90.7(4) 3_665 . ?
O62_1 EU2 C94_1 90.7(4) 3_665 . ?
O21_2 EU2 C94_1 164.6(5) . . ?
N55_1 EU2 C94_1 90.5(4) 3_665 . ?
N88_1 EU2 C94_1 45.9(3) . . ?
N22_2 EU2 C94_1 134.2(5) . . ?
C28_2 EU2 C94_1 88.7(5) . . ?
O95_1 EU2 C20_2 165.6(3) . . ?
O87_1 EU2 C20_2 68.1(2) . . ?
O29_2 EU2 C20_2 108.1(3) . . ?
O54_1 EU2 C20_2 89.0(3) 3_665 . ?
O62_1 EU2 C20_2 91.9(3) 3_665 . ?
O21_2 EU2 C20_2 16.2(3) . . ?
N55_1 EU2 C20_2 91.9(2) 3_665 . ?
N88_1 EU2 C20_2 131.2(2) . . ?
N22_2 EU2 C20_2 45.5(3) . . ?
C28_2 EU2 C20_2 90.9(3) . . ?
C94_1 EU2 C20_2 177.1(3) . . ?
C2_1 N1_1 C5_1 108.0 . . ?
C105_1 C2_1 C3_1 127.7(7) . . ?
C105_1 C2_1 N1_1 124.2(7) . . ?
C3_1 C2_1 N1_1 108.0 . . ?
C2_1 C3_1 C4_1 108.0 . . ?
C2_1 C3_1 H3_1 126.0 . . ?
C4_1 C3_1 H3_1 126.0 . . ?
C5_1 C4_1 C3_1 108.0 . . ?
C5_1 C4_1 H4_1 126.0 . . ?
C3_1 C4_1 H4_1 126.0 . . ?
C6_1 C5_1 C4_1 126.7(7) . . ?
C6_1 C5_1 N1_1 125.3(7) . . ?
C4_1 C5_1 N1_1 108.0 . . ?
C5_1 C6_1 C35_1 128.7(9) . . ?
C5_1 C6_1 C7_1 116.7(8) . . ?
C35_1 C6_1 C7_1 114.5(9) . . ?
C8_1 C7_1 C12_1 120.0 . . ?
C8_1 C7_1 C6_1 122.1(7) . . ?
C12_1 C7_1 C6_1 117.8(7) . . ?
C7_1 C8_1 C9_1 120.0 . . ?
C7_1 C8_1 H8_1 120.0 . . ?
C9_1 C8_1 H8_1 120.0 . . ?
C10_1 C9_1 C8_1 120.0 . . ?
C10_1 C9_1 H9_1 120.0 . . ?
C8_1 C9_1 H9_1 120.0 . . ?
C11_1 C10_1 C9_1 120.0 . . ?
C11_1 C10_1 C13_1 119.0(7) . . ?
C9_1 C10_1 C13_1 120.9(7) . . ?
C10_1 C11_1 C12_1 120.0 . . ?
C10_1 C11_1 H11_1 120.0 . . ?
C12_1 C11_1 H11_1 120.0 . . ?
C11_1 C12_1 C7_1 120.0 . . ?
C11_1 C12_1 H12_1 120.0 . . ?
C7_1 C12_1 H12_1 120.0 . . ?
C14_1 C13_1 C18_1 120.0 . . ?
C14_1 C13_1 C10_1 122.0(6) . . ?
C18_1 C13_1 C10_1 117.6(6) . . ?
C13_1 C14_1 C15_1 120.0 . . ?
C13_1 C14_1 H14_1 120.0 . . ?
C15_1 C14_1 H14_1 120.0 . . ?
C14_1 C15_1 C16_1 120.0 . . ?
C14_1 C15_1 H15_1 120.0 . . ?
C16_1 C15_1 H15_1 120.0 . . ?
C15_1 C16_1 C17_1 120.0 . . ?
C15_1 C16_1 N19_1 116.9(7) . . ?
C17_1 C16_1 N19_1 122.9(7) . . ?
C18_1 C17_1 C16_1 120.0 . . ?
C18_1 C17_1 H17_1 120.0 . . ?
C16_1 C17_1 H17_1 120.0 . . ?
C17_1 C18_1 C13_1 120.0 . . ?
C17_1 C18_1 H18_1 120.0 . . ?
C13_1 C18_1 H18_1 120.0 . . ?
C20_1 N19_1 C16_1 124.8(9) . . ?
C20_1 N19_1 H19_1 117.6 . . ?
C16_1 N19_1 H19_1 117.6 . . ?
O21_1 C20_1 N19_1 122.8(12) . . ?
O21_1 C20_1 C23_1 122.5(11) . . ?
N19_1 C20_1 C23_1 114.7(10) . . ?
O21_1 C20_1 EU1 37.9(6) . 4_465 ?
N19_1 C20_1 EU1 159.6(8) . 4_465 ?
C23_1 C20_1 EU1 85.2(6) . 4_465 ?
C20_1 O21_1 EU1 124.9(8) . 4_465 ?
C23_1 N22_1 C27_1 120.0 . . ?
C23_1 N22_1 EU1 119.5(4) . 4_465 ?
C27_1 N22_1 EU1 120.5(4) . 4_465 ?
N22_1 C23_1 C24_1 120.0 . . ?
N22_1 C23_1 C20_1 109.4(7) . . ?
C24_1 C23_1 C20_1 130.6(7) . . ?
C25_1 C24_1 C23_1 120.0 . . ?
C25_1 C24_1 H24_1 120.0 . . ?
C23_1 C24_1 H24_1 120.0 . . ?
C24_1 C25_1 C26_1 120.0 . . ?
C24_1 C25_1 H25_1 120.0 . . ?
C26_1 C25_1 H25_1 120.0 . . ?
C27_1 C26_1 C25_1 120.0 . . ?
C27_1 C26_1 H26_1 120.0 . . ?
C25_1 C26_1 H26_1 120.0 . . ?
C26_1 C27_1 N22_1 120.0 . . ?
C26_1 C27_1 C28_1 131.3(7) . . ?
N22_1 C27_1 C28_1 108.7(7) . . ?
O29_1 C28_1 N30_1 126.6(13) . . ?
O29_1 C28_1 C27_1 119.2(11) . . ?
N30_1 C28_1 C27_1 114.1(11) . . ?
O29_1 C28_1 EU1 37.3(6) . 4_465 ?
N30_1 C28_1 EU1 158.0(9) . 4_465 ?
C27_1 C28_1 EU1 84.6(6) . 4_465 ?
C28_1 O29_1 EU1 125.4(9) . 4_465 ?
C28_1 N30_1 C31_1 115.7(11) . . ?
C28_1 N30_1 H30_1 122.1 . . ?
C31_1 N30_1 H30_1 122.1 . . ?
N30_1 C31_1 C32_1 102.3(14) . . ?
N30_1 C31_1 C33_1 102.4(15) . . ?
C32_1 C31_1 C33_1 102.3(12) . . ?
N30_1 C31_1 H31_1 115.9 . . ?
C32_1 C31_1 H31_1 115.9 . . ?
C33_1 C31_1 H31_1 115.9 . . ?
C31_1 C32_1 H32A_1 109.5 . . ?
C31_1 C32_1 H32B_1 109.5 . . ?
H32A_1 C32_1 H32B_1 109.5 . . ?
C31_1 C32_1 H32C_1 109.5 . . ?
H32A_1 C32_1 H32C_1 109.5 . . ?
H32B_1 C32_1 H32C_1 109.5 . . ?
C31_1 C33_1 H33A_1 109.5 . . ?
C31_1 C33_1 H33B_1 109.5 . . ?
H33A_1 C33_1 H33B_1 109.5 . . ?
C31_1 C33_1 H33C_1 109.5 . . ?
H33A_1 C33_1 H33C_1 109.5 . . ?
H33B_1 C33_1 H33C_1 109.5 . . ?
C38_1 N34_1 C35_1 108.0 . . ?
C38_1 N34_1 H34_1 126.0 . . ?
C35_1 N34_1 H34_1 126.0 . . ?
C6_1 C35_1 N34_1 124.3(7) . . ?
C6_1 C35_1 C36_1 127.5(7) . . ?
N34_1 C35_1 C36_1 108.0 . . ?
C37_1 C36_1 C35_1 108.0 . . ?
C37_1 C36_1 H36_1 126.0 . . ?
C35_1 C36_1 H36_1 126.0 . . ?
C36_1 C37_1 C38_1 108.0 . . ?
C36_1 C37_1 H37_1 126.0 . . ?
C38_1 C37_1 H37_1 126.0 . . ?
C39_1 C38_1 N34_1 124.3(7) . . ?
C39_1 C38_1 C37_1 127.7(7) . . ?
N34_1 C38_1 C37_1 108.0 . . ?
C68_1 C39_1 C38_1 128.1(9) . . ?
C68_1 C39_1 C40_1 116.1(8) . . ?
C38_1 C39_1 C40_1 115.7(8) . . ?
C41_1 C40_1 C45_1 120.0 . . ?
C41_1 C40_1 C39_1 120.5(7) . . ?
C45_1 C40_1 C39_1 119.4(7) . . ?
C40_1 C41_1 C42_1 120.0 . . ?
C40_1 C41_1 H41_1 120.0 . . ?
C42_1 C41_1 H41_1 120.0 . . ?
C43_1 C42_1 C41_1 120.0 . . ?
C43_1 C42_1 H42_1 120.0 . . ?
C41_1 C42_1 H42_1 120.0 . . ?
C42_1 C43_1 C44_1 120.0 . . ?
C42_1 C43_1 C46_1 122.1(7) . . ?
C44_1 C43_1 C46_1 117.9(7) . . ?
C45_1 C44_1 C43_1 120.0 . . ?
C45_1 C44_1 H44_1 120.0 . . ?
C43_1 C44_1 H44_1 120.0 . . ?
C44_1 C45_1 C40_1 120.0 . . ?
C44_1 C45_1 H45_1 120.0 . . ?
C40_1 C45_1 H45_1 120.0 . . ?
C47_1 C46_1 C51_1 120.0 . . ?
C47_1 C46_1 C43_1 120.9(7) . . ?
C51_1 C46_1 C43_1 118.7(7) . . ?
C46_1 C47_1 C48_1 120.0 . . ?
C46_1 C47_1 H47_1 120.0 . . ?
C48_1 C47_1 H47_1 120.0 . . ?
C49_1 C48_1 C47_1 120.0 . . ?
C49_1 C48_1 H48_1 120.0 . . ?
C47_1 C48_1 H48_1 120.0 . . ?
C50_1 C49_1 C48_1 120.0 . . ?
C50_1 C49_1 N52_1 121.9(7) . . ?
C48_1 C49_1 N52_1 117.9(7) . . ?
C49_1 C50_1 C51_1 120.0 . . ?
C49_1 C50_1 H50_1 120.0 . . ?
C51_1 C50_1 H50_1 120.0 . . ?
C50_1 C51_1 C46_1 120.0 . . ?
C50_1 C51_1 H51_1 120.0 . . ?
C46_1 C51_1 H51_1 120.0 . . ?
C53_1 N52_1 C49_1 124.0(10) . . ?
C53_1 N52_1 H52_1 118.0 . . ?
C49_1 N52_1 H52_1 118.0 . . ?
O54_1 C53_1 N52_1 126.8(13) . . ?
O54_1 C53_1 C56_1 118.2(13) . . ?
N52_1 C53_1 C56_1 114.4(11) . . ?
O54_1 C53_1 EU2 38.1(7) . 4_465 ?
N52_1 C53_1 EU2 160.4(8) . 4_465 ?
C56_1 C53_1 EU2 83.5(7) . 4_465 ?
C53_1 O54_1 EU2 124.6(9) . 4_465 ?
C56_1 N55_1 C60_1 120.0 . . ?
C56_1 N55_1 EU2 120.7(5) . 4_465 ?
C60_1 N55_1 EU2 119.3(5) . 4_465 ?
C57_1 C56_1 N55_1 120.0 . . ?
C57_1 C56_1 C53_1 129.6(9) . . ?
N55_1 C56_1 C53_1 109.9(9) . . ?
C56_1 C57_1 C58_1 120.0 . . ?
C56_1 C57_1 H57_1 120.0 . . ?
C58_1 C57_1 H57_1 120.0 . . ?
C59_1 C58_1 C57_1 120.0 . . ?
C59_1 C58_1 H58_1 120.0 . . ?
C57_1 C58_1 H58_1 120.0 . . ?
C60_1 C59_1 C58_1 120.0 . . ?
C60_1 C59_1 H59_1 120.0 . . ?
C58_1 C59_1 H59_1 120.0 . . ?
C59_1 C60_1 N55_1 120.0 . . ?
C59_1 C60_1 C61_1 128.3(9) . . ?
N55_1 C60_1 C61_1 111.5(9) . . ?
O62_1 C61_1 N63_1 117.7(15) . . ?
O62_1 C61_1 C60_1 118.7(13) . . ?
N63_1 C61_1 C60_1 122.9(14) . . ?
O62_1 C61_1 EU2 39.6(7) . 4_465 ?
N63_1 C61_1 EU2 153.1(11) . 4_465 ?
C60_1 C61_1 EU2 83.1(7) . 4_465 ?
C61_1 O62_1 EU2 121.8(10) . 4_465 ?
C61_1 N63_1 C64_1 119.1(13) . . ?
C61_1 N63_1 H63_1 120.5 . . ?
C64_1 N63_1 H63_1 120.5 . . ?
N63_1 C64_1 C66_1 94.4(12) . . ?
N63_1 C64_1 C65_1 116.5(15) . . ?
C66_1 C64_1 C65_1 94.0(12) . . ?
N63_1 C64_1 H64_1 115.9 . . ?
C66_1 C64_1 H64_1 115.9 . . ?
C65_1 C64_1 H64_1 115.9 . . ?
C64_1 C65_1 H65A_1 109.5 . . ?
C64_1 C65_1 H65B_1 109.5 . . ?
H65A_1 C65_1 H65B_1 109.5 . . ?
C64_1 C65_1 H65C_1 109.5 . . ?
H65A_1 C65_1 H65C_1 109.5 . . ?
H65B_1 C65_1 H65C_1 109.5 . . ?
C64_1 C66_1 H66A_1 109.5 . . ?
C64_1 C66_1 H66B_1 109.5 . . ?
H66A_1 C66_1 H66B_1 109.5 . . ?
C64_1 C66_1 H66C_1 109.5 . . ?
H66A_1 C66_1 H66C_1 109.5 . . ?
H66B_1 C66_1 H66C_1 109.5 . . ?
C68_1 N67_1 C71_1 108.0 . . ?
C39_1 C68_1 N67_1 125.3(7) . . ?
C39_1 C68_1 C69_1 126.3(7) . . ?
N67_1 C68_1 C69_1 108.0 . . ?
C68_1 C69_1 C70_1 108.0 . . ?
C68_1 C69_1 H69_1 126.0 . . ?
C70_1 C69_1 H69_1 126.0 . . ?
C71_1 C70_1 C69_1 108.0 . . ?
C71_1 C70_1 H70_1 126.0 . . ?
C69_1 C70_1 H70_1 126.0 . . ?
C72_1 C71_1 N67_1 127.6(7) . . ?
C72_1 C71_1 C70_1 124.4(7) . . ?
N67_1 C71_1 C70_1 108.0 . . ?
C71_1 C72_1 C101_1 124.1(8) . . ?
C71_1 C72_1 C73_1 120.7(9) . . ?
C101_1 C72_1 C73_1 115.2(8) . . ?
C74_1 C73_1 C78_1 120.0 . . ?
C74_1 C73_1 C72_1 122.1(7) . . ?
C78_1 C73_1 C72_1 117.9(7) . . ?
C75_1 C74_1 C73_1 120.0 . . ?
C75_1 C74_1 H74_1 120.0 . . ?
C73_1 C74_1 H74_1 120.0 . . ?
C74_1 C75_1 C76_1 120.0 . . ?
C74_1 C75_1 H75_1 120.0 . . ?
C76_1 C75_1 H75_1 120.0 . . ?
C77_1 C76_1 C75_1 120.0 . . ?
C77_1 C76_1 C79_1 118.5(6) . . ?
C75_1 C76_1 C79_1 121.4(6) . . ?
C78_1 C77_1 C76_1 120.0 . . ?
C78_1 C77_1 H77_1 120.0 . . ?
C76_1 C77_1 H77_1 120.0 . . ?
C77_1 C78_1 C73_1 120.0 . . ?
C77_1 C78_1 H78_1 120.0 . . ?
C73_1 C78_1 H78_1 120.0 . . ?
C80_1 C79_1 C84_1 120.0 . . ?
C80_1 C79_1 C76_1 119.4(6) . . ?
C84_1 C79_1 C76_1 120.4(6) . . ?
C81_1 C80_1 C79_1 120.0 . . ?
C81_1 C80_1 H80_1 120.0 . . ?
C79_1 C80_1 H80_1 120.0 . . ?
C82_1 C81_1 C80_1 120.0 . . ?
C82_1 C81_1 H81_1 120.0 . . ?
C80_1 C81_1 H81_1 120.0 . . ?
C81_1 C82_1 C83_1 120.0 . . ?
C81_1 C82_1 N85_1 116.1(6) . . ?
C83_1 C82_1 N85_1 123.5(6) . . ?
C82_1 C83_1 C84_1 120.0 . . ?
C82_1 C83_1 H83_1 120.0 . . ?
C84_1 C83_1 H83_1 120.0 . . ?
C83_1 C84_1 C79_1 120.0 . . ?
C83_1 C84_1 H84_1 120.0 . . ?
C79_1 C84_1 H84_1 120.0 . . ?
C86_1 N85_1 C82_1 120.7(9) . . ?
C86_1 N85_1 H85_1 119.7 . . ?
C82_1 N85_1 H85_1 119.7 . . ?
O87_1 C86_1 N85_1 133.1(12) . . ?
O87_1 C86_1 C89_1 117.1(10) . . ?
N85_1 C86_1 C89_1 109.7(10) . . ?
O87_1 C86_1 EU2 35.7(6) . . ?
N85_1 C86_1 EU2 164.7(7) . . ?
C89_1 C86_1 EU2 83.1(6) . . ?
C86_1 O87_1 EU2 127.8(8) . . ?
C89_1 N88_1 C93_1 120.0 . . ?
C89_1 N88_1 EU2 119.7(5) . . ?
C93_1 N88_1 EU2 120.3(5) . . ?
N88_1 C89_1 C90_1 120.0 . . ?
N88_1 C89_1 C86_1 109.9(7) . . ?
C90_1 C89_1 C86_1 130.1(7) . . ?
C91_1 C90_1 C89_1 120.0 . . ?
C91_1 C90_1 H90_1 120.0 . . ?
C89_1 C90_1 H90_1 120.0 . . ?
C90_1 C91_1 C92_1 120.0 . . ?
C90_1 C91_1 H91_1 120.0 . . ?
C92_1 C91_1 H91_1 120.0 . . ?
C93_1 C92_1 C91_1 120.0 . . ?
C93_1 C92_1 H92_1 120.0 . . ?
C91_1 C92_1 H92_1 120.0 . . ?
C92_1 C93_1 N88_1 120.0 . . ?
C92_1 C93_1 C94_1 131.5(8) . . ?
N88_1 C93_1 C94_1 108.5(8) . . ?
C94_1 O95_1 EU2 126.1(11) . . ?
O95_1 C94_1 N96_1 124.7(15) . . ?
O95_1 C94_1 C93_1 120.6(13) . . ?
N96_1 C94_1 C93_1 113.6(13) . . ?
O95_1 C94_1 EU2 36.6(8) . . ?
N96_1 C94_1 EU2 161.0(11) . . ?
C93_1 C94_1 EU2 85.4(7) . . ?
C97_1 C99_1 H99A_1 109.5 . . ?
C97_1 C99_1 H99B_1 109.5 . . ?
H99A_1 C99_1 H99B_1 109.5 . . ?
C97_1 C99_1 H99C_1 109.5 . . ?
H99A_1 C99_1 H99C_1 109.5 . . ?
H99B_1 C99_1 H99C_1 109.5 . . ?
C97_1 C98_1 H98A_1 109.5 . . ?
C97_1 C98_1 H98B_1 109.5 . . ?
H98A_1 C98_1 H98B_1 109.5 . . ?
C97_1 C98_1 H98C_1 109.5 . . ?
H98A_1 C98_1 H98C_1 109.5 . . ?
H98B_1 C98_1 H98C_1 109.5 . . ?
N96_1 C97_1 C99_1 90.6(12) . . ?
N96_1 C97_1 C98_1 125.7(19) . . ?
C99_1 C97_1 C98_1 91.7(13) . . ?
N96_1 C97_1 H97_1 114.1 . . ?
C99_1 C97_1 H97_1 114.1 . . ?
C98_1 C97_1 H97_1 114.1 . . ?
C94_1 N96_1 C97_1 111.0(14) . . ?
C94_1 N96_1 H96_1 124.5 . . ?
C97_1 N96_1 H96_1 124.5 . . ?
C101_1 N100_1 C104_1 108.0 . . ?
C101_1 N100_1 H100_1 126.0 . . ?
C104_1 N100_1 H100_1 126.0 . . ?
N100_1 C101_1 C102_1 108.0 . . ?
N100_1 C101_1 C72_1 127.1(7) . . ?
C102_1 C101_1 C72_1 124.7(7) . . ?
C101_1 C102_1 C103_1 108.0 . . ?
C101_1 C102_1 H102_1 126.0 . . ?
C103_1 C102_1 H102_1 126.0 . . ?
C104_1 C103_1 C102_1 108.0 . . ?
C104_1 C103_1 H103_1 126.0 . . ?
C102_1 C103_1 H103_1 126.0 . . ?
C105_1 C104_1 N100_1 123.1(7) . . ?
C105_1 C104_1 C103_1 128.8(8) . . ?
N100_1 C104_1 C103_1 108.0 . . ?
C104_1 C105_1 C2_1 129.4(10) . . ?
C104_1 C105_1 C106_1 113.1(8) . . ?
C2_1 C105_1 C106_1 117.2(8) . . ?
C107_1 C106_1 C111_1 120.0 . . ?
C107_1 C106_1 C105_1 117.5(7) . . ?
C111_1 C106_1 C105_1 122.5(7) . . ?
C108_1 C107_1 C106_1 120.0 . . ?
C108_1 C107_1 H107_1 120.0 . . ?
C106_1 C107_1 H107_1 120.0 . . ?
C107_1 C108_1 C109_1 120.0 . . ?
C107_1 C108_1 H108_1 120.0 . . ?
C109_1 C108_1 H108_1 120.0 . . ?
C108_1 C109_1 C110_1 120.0 . . ?
C108_1 C109_1 C112_1 123.6(6) . . ?
C110_1 C109_1 C112_1 116.4(6) . . ?
C111_1 C110_1 C109_1 120.0 . . ?
C111_1 C110_1 H110_1 120.0 . . ?
C109_1 C110_1 H110_1 120.0 . . ?
C110_1 C111_1 C106_1 120.0 . . ?
C110_1 C111_1 H111_1 120.0 . . ?
C106_1 C111_1 H111_1 120.0 . . ?
C113_1 C112_1 C117_1 120.0 . . ?
C113_1 C112_1 C109_1 116.4(6) . . ?
C117_1 C112_1 C109_1 123.3(6) . . ?
C114_1 C113_1 C112_1 120.0 . . ?
C114_1 C113_1 H113_1 120.0 . . ?
C112_1 C113_1 H113_1 120.0 . . ?
C115_1 C114_1 C113_1 120.0 . . ?
C115_1 C114_1 H114_1 120.0 . . ?
C113_1 C114_1 H114_1 120.0 . . ?
C114_1 C115_1 C116_1 120.0 . . ?
C114_1 C115_1 N118_1 124.7(7) . . ?
C116_1 C115_1 N118_1 115.3(7) . . ?
C115_1 C116_1 C117_1 120.0 . . ?
C115_1 C116_1 H116_1 120.0 . . ?
C117_1 C116_1 H116_1 120.0 . . ?
C112_1 C117_1 C116_1 120.0 . . ?
C112_1 C117_1 H117_1 120.0 . . ?
C116_1 C117_1 H117_1 120.0 . . ?
C119_1 N118_1 C115_1 118.6(8) . . ?
C119_1 N118_1 H118_1 120.7 . . ?
C115_1 N118_1 H118_1 120.7 . . ?
O120_1 C119_1 N118_1 136.1(11) . . ?
O120_1 C119_1 C122_1 112.5(12) . . ?
N118_1 C119_1 C122_1 110.7(11) . . ?
C119_1 O120_1 EU1 128.3(8) . . ?
C122_1 N121_1 C126_1 120.0 . . ?
C122_1 N121_1 EU1 120.0(4) . . ?
C126_1 N121_1 EU1 120.0(4) . . ?
C123_1 C122_1 N121_1 120.0 . . ?
C123_1 C122_1 C119_1 128.7(8) . . ?
N121_1 C122_1 C119_1 111.2(8) . . ?
C122_1 C123_1 C124_1 120.0 . . ?
C122_1 C123_1 H123_1 120.0 . . ?
C124_1 C123_1 H123_1 120.0 . . ?
C123_1 C124_1 C125_1 120.0 . . ?
C123_1 C124_1 H124_1 120.0 . . ?
C125_1 C124_1 H124_1 120.0 . . ?
C126_1 C125_1 C124_1 120.0 . . ?
C126_1 C125_1 H125_1 120.0 . . ?
C124_1 C125_1 H125_1 120.0 . . ?
C125_1 C126_1 N121_1 120.0 . . ?
C125_1 C126_1 C127_1 130.9(9) . . ?
N121_1 C126_1 C127_1 109.0(9) . . ?
C127_1 O128_1 EU1 123.4(11) . . ?
O128_1 C127_1 N129_1 123.6(16) . . ?
O128_1 C127_1 C126_1 120.4(14) . . ?
N129_1 C127_1 C126_1 115.4(13) . . ?
O128_1 C127_1 EU1 38.4(8) . . ?
N129_1 C127_1 EU1 159.6(11) . . ?
C126_1 C127_1 EU1 84.5(8) . . ?
C127_1 N129_1 C130_1 117.9(13) . . ?
C127_1 N129_1 H129_1 121.1 . . ?
C130_1 N129_1 H129_1 121.1 . . ?
N129_1 C130_1 C131_1 112.6(15) . . ?
N129_1 C130_1 C132_1 110.7(13) . . ?
C131_1 C130_1 C132_1 105.6(13) . . ?
N129_1 C130_1 H130_1 109.3 . . ?
C131_1 C130_1 H130_1 109.3 . . ?
C132_1 C130_1 H130_1 109.3 . . ?
C130_1 C131_1 H13A_1 109.5 . . ?
C130_1 C131_1 H13B_1 109.5 . . ?
H13A_1 C131_1 H13B_1 109.5 . . ?
C130_1 C131_1 H13C_1 109.5 . . ?
H13A_1 C131_1 H13C_1 109.5 . . ?
H13B_1 C131_1 H13C_1 109.5 . . ?
C130_1 C132_1 H13D_1 109.5 . . ?
C130_1 C132_1 H13E_1 109.5 . . ?
H13D_1 C132_1 H13E_1 109.5 . . ?
C130_1 C132_1 H13F_1 109.5 . . ?
H13D_1 C132_1 H13F_1 109.5 . . ?
H13E_1 C132_1 H13F_1 109.5 . . ?
C2_2 N1_2 C5_2 108.0 . . ?
C2_2 N1_2 H1_2 126.0 . . ?
C5_2 N1_2 H1_2 126.0 . . ?
C6_2 C2_2 N1_2 125.4(7) 3_665 . ?
C6_2 C2_2 C3_2 126.5(7) 3_665 . ?
N1_2 C2_2 C3_2 108.0 . . ?
C2_2 C3_2 C4_2 108.0 . . ?
C2_2 C3_2 H3_2 126.0 . . ?
C4_2 C3_2 H3_2 126.0 . . ?
C5_2 C4_2 C3_2 108.0 . . ?
C5_2 C4_2 H4_2 126.0 . . ?
C3_2 C4_2 H4_2 126.0 . . ?
C6_2 C5_2 C4_2 126.0(7) . . ?
C6_2 C5_2 N1_2 125.9(7) . . ?
C4_2 C5_2 N1_2 108.0 . . ?
C5_2 C6_2 C2_2 126.6(10) . 4_465 ?
C5_2 C6_2 C7_2 119.5(8) . . ?
C2_2 C6_2 C7_2 113.8(9) 4_465 . ?
C8_2 C7_2 C12_2 120.0 . . ?
C8_2 C7_2 C6_2 124.8(7) . . ?
C12_2 C7_2 C6_2 115.2(7) . . ?
C7_2 C8_2 C9_2 120.0 . . ?
C7_2 C8_2 H8_2 120.0 . . ?
C9_2 C8_2 H8_2 120.0 . . ?
C10_2 C9_2 C8_2 120.0 . . ?
C10_2 C9_2 H9_2 120.0 . . ?
C8_2 C9_2 H9_2 120.0 . . ?
C9_2 C10_2 C11_2 120.0 . . ?
C9_2 C10_2 C13_2 118.9(7) . . ?
C11_2 C10_2 C13_2 121.0(7) . . ?
C12_2 C11_2 C10_2 120.0 . . ?
C12_2 C11_2 H11_2 120.0 . . ?
C10_2 C11_2 H11_2 120.0 . . ?
C11_2 C12_2 C7_2 120.0 . . ?
C11_2 C12_2 H12_2 120.0 . . ?
C7_2 C12_2 H12_2 120.0 . . ?
C14_2 C13_2 C18_2 120.0 . . ?
C14_2 C13_2 C10_2 122.3(6) . . ?
C18_2 C13_2 C10_2 117.7(6) . . ?
C13_2 C14_2 C15_2 120.0 . . ?
C13_2 C14_2 H14_2 120.0 . . ?
C15_2 C14_2 H14_2 120.0 . . ?
C16_2 C15_2 C14_2 120.0 . . ?
C16_2 C15_2 H15_2 120.0 . . ?
C14_2 C15_2 H15_2 120.0 . . ?
C15_2 C16_2 C17_2 120.0 . . ?
C15_2 C16_2 N19_2 117.9(7) . . ?
C17_2 C16_2 N19_2 122.0(7) . . ?
C16_2 C17_2 C18_2 120.0 . . ?
C16_2 C17_2 H17_2 120.0 . . ?
C18_2 C17_2 H17_2 120.0 . . ?
C17_2 C18_2 C13_2 120.0 . . ?
C17_2 C18_2 H18_2 120.0 . . ?
C13_2 C18_2 H18_2 120.0 . . ?
C20_2 N19_2 C16_2 125.4(9) . . ?
C20_2 N19_2 H19_2 117.3 . . ?
C16_2 N19_2 H19_2 117.3 . . ?
O21_2 C20_2 N19_2 126.0(13) . . ?
O21_2 C20_2 C23_2 120.8(13) . . ?
N19_2 C20_2 C23_2 112.3(10) . . ?
O21_2 C20_2 EU2 38.7(7) . . ?
N19_2 C20_2 EU2 161.6(7) . . ?
C23_2 C20_2 EU2 85.2(7) . . ?
C20_2 O21_2 EU2 125.1(9) . . ?
C23_2 N22_2 C27_2 120.0 . . ?
C23_2 N22_2 EU2 120.8(5) . . ?
C27_2 N22_2 EU2 118.5(5) . . ?
C24_2 C23_2 N22_2 120.0 . . ?
C24_2 C23_2 C20_2 132.5(8) . . ?
N22_2 C23_2 C20_2 107.4(8) . . ?
C23_2 C24_2 C25_2 120.0 . . ?
C23_2 C24_2 H24_2 120.0 . . ?
C25_2 C24_2 H24_2 120.0 . . ?
C26_2 C25_2 C24_2 120.0 . . ?
C26_2 C25_2 H25_2 120.0 . . ?
C24_2 C25_2 H25_2 120.0 . . ?
C25_2 C26_2 C27_2 120.0 . . ?
C25_2 C26_2 H26_2 120.0 . . ?
C27_2 C26_2 H26_2 120.0 . . ?
C26_2 C27_2 N22_2 120.0 . . ?
C26_2 C27_2 C28_2 133.2(10) . . ?
N22_2 C27_2 C28_2 106.7(10) . . ?
O29_2 C28_2 C27_2 129.0(16) . . ?
O29_2 C28_2 N30_2 115.4(15) . . ?
C27_2 C28_2 N30_2 114.0(13) . . ?
O29_2 C28_2 EU2 42.2(9) . . ?
C27_2 C28_2 EU2 89.0(8) . . ?
N30_2 C28_2 EU2 157.0(11) . . ?
C28_2 O29_2 EU2 119.3(11) . . ?
C31_2 N30_2 C28_2 123.3(15) . . ?
C31_2 N30_2 H30_2 118.3 . . ?
C28_2 N30_2 H30_2 118.3 . . ?
N30_2 C31_2 C32_2 108.2(19) . . ?
N30_2 C31_2 C33_2 114.1(18) . . ?
C32_2 C31_2 C33_2 106.7(16) . . ?
N30_2 C31_2 H31_2 109.2 . . ?
C32_2 C31_2 H31_2 109.2 . . ?
C33_2 C31_2 H31_2 109.2 . . ?
C31_2 C32_2 H32A_2 109.5 . . ?
C31_2 C32_2 H32B_2 109.5 . . ?
H32A_2 C32_2 H32B_2 109.5 . . ?
C31_2 C32_2 H32C_2 109.5 . . ?
H32A_2 C32_2 H32C_2 109.5 . . ?
H32B_2 C32_2 H32C_2 109.5 . . ?
C31_2 C33_2 H33A_2 109.5 . . ?
C31_2 C33_2 H33B_2 109.5 . . ?
H33A_2 C33_2 H33B_2 109.5 . . ?
C31_2 C33_2 H33C_2 109.5 . . ?
H33A_2 C33_2 H33C_2 109.5 . . ?
H33B_2 C33_2 H33C_2 109.5 . . ?
C5_3 N1_3 C2_3 108.0 . . ?
C5_3 N1_3 H1_3 126.0 . . ?
C2_3 N1_3 H1_3 126.0 . . ?
C6_3 C2_3 C3_3 126.8(5) 3_665 . ?
C6_3 C2_3 N1_3 125.2(5) 3_665 . ?
C3_3 C2_3 N1_3 108.0 . . ?
C4_3 C3_3 C2_3 108.0 . . ?
C4_3 C3_3 H3_3 126.0 . . ?
C2_3 C3_3 H3_3 126.0 . . ?
C5_3 C4_3 C3_3 108.0 . . ?
C5_3 C4_3 H4_3 126.0 . . ?
C3_3 C4_3 H4_3 126.0 . . ?
C6_3 C5_3 C4_3 126.4(5) . . ?
C6_3 C5_3 N1_3 125.5(5) . . ?
C4_3 C5_3 N1_3 108.0 . . ?
C5_3 C6_3 C2_3 127.2(8) . 4_465 ?
C5_3 C6_3 C7_3 118.9(7) . . ?
C2_3 C6_3 C7_3 113.9(8) 4_465 . ?
C8_3 C7_3 C12_3 120.0 . . ?
C8_3 C7_3 C6_3 120.8(6) . . ?
C12_3 C7_3 C6_3 119.1(6) . . ?
C7_3 C8_3 C9_3 120.0 . . ?
C7_3 C8_3 H8_3 120.0 . . ?
C9_3 C8_3 H8_3 120.0 . . ?
C10_3 C9_3 C8_3 120.0 . . ?
C10_3 C9_3 H9_3 120.0 . . ?
C8_3 C9_3 H9_3 120.0 . . ?
C9_3 C10_3 C11_3 120.0 . . ?
C9_3 C10_3 C13_3 120.1(5) . . ?
C11_3 C10_3 C13_3 119.9(5) . . ?
C12_3 C11_3 C10_3 120.0 . . ?
C12_3 C11_3 H11_3 120.0 . . ?
C10_3 C11_3 H11_3 120.0 . . ?
C11_3 C12_3 C7_3 120.0 . . ?
C11_3 C12_3 H12_3 120.0 . . ?
C7_3 C12_3 H12_3 120.0 . . ?
C14_3 C13_3 C18_3 120.0 . . ?
C14_3 C13_3 C10_3 118.7(5) . . ?
C18_3 C13_3 C10_3 121.2(5) . . ?
C15_3 C14_3 C13_3 120.0 . . ?
C15_3 C14_3 H14_3 120.0 . . ?
C13_3 C14_3 H14_3 120.0 . . ?
C14_3 C15_3 C16_3 120.0 . . ?
C14_3 C15_3 H15_3 120.0 . . ?
C16_3 C15_3 H15_3 120.0 . . ?
C17_3 C16_3 C15_3 120.0 . . ?
C17_3 C16_3 N19_3 122.2(5) . . ?
C15_3 C16_3 N19_3 117.8(5) . . ?
C16_3 C17_3 C18_3 120.0 . . ?
C16_3 C17_3 H17_3 120.0 . . ?
C18_3 C17_3 H17_3 120.0 . . ?
C17_3 C18_3 C13_3 120.0 . . ?
C17_3 C18_3 H18_3 120.0 . . ?
C13_3 C18_3 H18_3 120.0 . . ?
C20_3 N19_3 C16_3 120.5(7) . . ?
C20_3 N19_3 H19_3 119.7 . . ?
C16_3 N19_3 H19_3 119.7 . . ?
O21_3 C20_3 N19_3 131.3(10) . . ?
O21_3 C20_3 C23_3 121.4(9) . . ?
N19_3 C20_3 C23_3 106.6(8) . . ?
O21_3 C20_3 EU1 39.0(5) . . ?
N19_3 C20_3 EU1 166.2(5) . . ?
C23_3 C20_3 EU1 85.4(5) . . ?
C20_3 O21_3 EU1 123.6(7) . . ?
C23_3 N22_3 C27_3 120.0 . . ?
C23_3 N22_3 EU1 119.0(4) . . ?
C27_3 N22_3 EU1 120.8(4) . . ?
N22_3 C23_3 C24_3 120.0 . . ?
N22_3 C23_3 C20_3 108.0(6) . . ?
C24_3 C23_3 C20_3 131.9(6) . . ?
C23_3 C24_3 C25_3 120.0 . . ?
C23_3 C24_3 H24_3 120.0 . . ?
C25_3 C24_3 H24_3 120.0 . . ?
C26_3 C25_3 C24_3 120.0 . . ?
C26_3 C25_3 H25_3 120.0 . . ?
C24_3 C25_3 H25_3 120.0 . . ?
C25_3 C26_3 C27_3 120.0 . . ?
C25_3 C26_3 H26_3 120.0 . . ?
C27_3 C26_3 H26_3 120.0 . . ?
C26_3 C27_3 N22_3 120.0 . . ?
C26_3 C27_3 C28_3 135.2(7) . . ?
N22_3 C27_3 C28_3 104.7(7) . . ?
C28_3 O29_3 EU1 123.4(12) . . ?
C28_3 N30_3 C31_3 122.9(14) . . ?
C28_3 N30_3 H30_3 118.5 . . ?
C31_3 N30_3 H30_3 118.5 . . ?
C31_3 C32_3 H32A_3 109.5 . . ?
C31_3 C32_3 H32B_3 109.5 . . ?
H32A_3 C32_3 H32B_3 109.5 . . ?
C31_3 C32_3 H32C_3 109.5 . . ?
H32A_3 C32_3 H32C_3 109.5 . . ?
H32B_3 C32_3 H32C_3 109.5 . . ?
C31_3 C33_3 H33A_3 109.5 . . ?
C31_3 C33_3 H33B_3 109.5 . . ?
H33A_3 C33_3 H33B_3 109.5 . . ?
C31_3 C33_3 H33C_3 109.5 . . ?
H33A_3 C33_3 H33C_3 109.5 . . ?
H33B_3 C33_3 H33C_3 109.5 . . ?
N30_3 C31_3 C33_3 103.7(16) . . ?
N30_3 C31_3 C32_3 98.0(14) . . ?
C33_3 C31_3 C32_3 102.0(16) . . ?
N30_3 C31_3 H31_3 116.8 . . ?
C33_3 C31_3 H31_3 116.8 . . ?
C32_3 C31_3 H31_3 116.8 . . ?
O29_3 C28_3 N30_3 124.8(17) . . ?
O29_3 C28_3 C27_3 125.9(14) . . ?
N30_3 C28_3 C27_3 108.4(12) . . ?
O29_3 C28_3 EU1 38.9(8) . . ?
N30_3 C28_3 EU1 162.5(12) . . ?
C27_3 C28_3 EU1 87.1(7) . . ?

_refine_diff_density_max         1.057
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.065



# start Validation Reply Form
_vrf_THETM01_p4n_sq_s            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: This crystal structure has a huge unit cell dimenssion. 
It is very poorly diffracting due to such inherent
structural charateristics. This is the best resolution that we have
btained after many optimizations based on synchrotron beamlines.
;
# end Validation Reply Form
