# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1886847'
loop_
_audit_author_name
_audit_author_address
'Laura Valencia Matarranz'
;Universidade de Vigo
Spain
;
_audit_update_record             
;
2018-12-21 deposited with the CCDC.	2020-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H44 N13 O16 Y'
_chemical_formula_weight         883.65

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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   25.049(5)
_cell_length_b                   11.926(5)
_cell_length_c                   23.702(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 91.946(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     7077(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4596
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      25.96

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_F_000             3664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.890
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.741
_shelx_estimated_absorpt_T_min   0.306
_shelx_estimated_absorpt_T_max   0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3064
_exptl_absorpt_correction_T_max  0.8451
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker CCD Smart 6000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57327
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         0.860
_diffrn_reflns_theta_max         25.387
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12788
_reflns_number_gt                12499
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    0.998

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1129P)²+13.0871P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.243(6)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         12788
_refine_ls_number_parameters     1011
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1524
_refine_ls_wR_factor_gt          0.1493
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.25264(2) 0.14901(7) 0.74936(2) 0.01182(16) Uani 1 1 d . . . . .
Y2 Y 1.0000 0.92378(7) 0.5000 0.01170(19) Uani 1 2 d S T P . .
Y3 Y 1.0000 0.37169(7) 1.0000 0.0129(2) Uani 1 2 d S T P . .
C1 C 0.3877(3) 0.1626(6) 0.7837(3) 0.0219(14) Uani 1 1 d . . . . .
C2 C 0.4434(3) 0.1694(6) 0.7797(3) 0.0237(15) Uani 1 1 d . U . . .
H2 H 0.4656 0.1758 0.8118 0.028 Uiso 1 1 calc R U . . .
C3 C 0.4643(3) 0.1663(7) 0.7261(3) 0.0280(17) Uani 1 1 d . . . . .
H3 H 0.5010 0.1674 0.7218 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4302(3) 0.1617(7) 0.6794(3) 0.0252(15) Uani 1 1 d . . . . .
H4 H 0.4437 0.1599 0.6434 0.030 Uiso 1 1 calc R U . . .
C5 C 0.3753(3) 0.1598(7) 0.6866(3) 0.0225(14) Uani 1 1 d . . . . .
C6 C 0.3371(3) 0.1650(7) 0.6369(3) 0.0247(16) Uani 1 1 d . . . . .
H6A H 0.3292 0.2429 0.6281 0.030 Uiso 1 1 calc R U . . .
H6B H 0.3536 0.1320 0.6044 0.030 Uiso 1 1 calc R U . . .
C7 C 0.2467(3) 0.1340(7) 0.6014(3) 0.0253(15) Uani 1 1 d . . . . .
H7A H 0.2200 0.0752 0.5983 0.030 Uiso 1 1 calc R U . . .
H7B H 0.2646 0.1379 0.5658 0.030 Uiso 1 1 calc R U . . .
C8 C 0.2195(3) 0.2445(7) 0.6121(3) 0.0245(15) Uani 1 1 d . . . . .
H8A H 0.2454 0.3047 0.6105 0.029 Uiso 1 1 calc R U . . .
H8B H 0.1922 0.2577 0.5829 0.029 Uiso 1 1 calc R U . . .
C9 C 0.1409(3) 0.1941(7) 0.6621(3) 0.0236(15) Uani 1 1 d . . . . .
H9A H 0.1434 0.1236 0.6420 0.028 Uiso 1 1 calc R U . . .
H9B H 0.1174 0.2433 0.6401 0.028 Uiso 1 1 calc R U . . .
C10 C 0.1177(3) 0.1737(6) 0.7182(3) 0.0232(16) Uani 1 1 d . . . . .
C11 C 0.0627(3) 0.1831(6) 0.7246(4) 0.0261(16) Uani 1 1 d . . . . .
H11 H 0.0405 0.2065 0.6947 0.031 Uiso 1 1 calc R U . . .
C12 C 0.0416(3) 0.1566(8) 0.7766(3) 0.0289(15) Uani 1 1 d . . . . .
H12 H 0.0051 0.1606 0.7818 0.035 Uiso 1 1 calc R U . . .
C13 C 0.0761(3) 0.1242(7) 0.8204(3) 0.0278(17) Uani 1 1 d . U . . .
H13 H 0.0629 0.1060 0.8554 0.033 Uiso 1 1 calc R U . . .
C14 C 0.1310(3) 0.1190(6) 0.8116(3) 0.0261(17) Uani 1 1 d . . . . .
C15 C 0.1686(3) 0.0921(8) 0.8594(3) 0.0301(17) Uani 1 1 d . . . . .
H15A H 0.1750 0.1594 0.8815 0.036 Uiso 1 1 calc R U . . .
H15B H 0.1520 0.0374 0.8835 0.036 Uiso 1 1 calc R U . . .
C16 C 0.2598(3) 0.0531(7) 0.8895(3) 0.0266(15) Uani 1 1 d . . . . .
H16A H 0.2875 -0.0022 0.8839 0.032 Uiso 1 1 calc R U . . .
H16B H 0.2423 0.0349 0.9242 0.032 Uiso 1 1 calc R U . . .
C17 C 0.2846(3) 0.1676(7) 0.8946(3) 0.0274(16) Uani 1 1 d . . . . .
H17A H 0.2574 0.2218 0.9038 0.033 Uiso 1 1 calc R U . . .
H17B H 0.3115 0.1673 0.9251 0.033 Uiso 1 1 calc R U . . .
C18 C 0.3641(3) 0.1532(8) 0.8409(3) 0.0254(14) Uani 1 1 d . . . . .
H18A H 0.3628 0.0749 0.8518 0.030 Uiso 1 1 calc R U . . .
H18B H 0.3870 0.1923 0.8684 0.030 Uiso 1 1 calc R U . . .
C19 C 0.2949(3) -0.0160(6) 0.6472(3) 0.0222(14) Uani 1 1 d . . . . .
H19A H 0.3250 -0.0352 0.6723 0.027 Uiso 1 1 calc R U . . .
H19B H 0.3027 -0.0412 0.6095 0.027 Uiso 1 1 calc R U . . .
C20 C 0.2448(3) -0.0721(7) 0.6669(3) 0.0204(13) Uani 1 1 d . . . . .
C21 C 0.1904(3) 0.3637(7) 0.6858(3) 0.0244(14) Uani 1 1 d . . . . .
H21A H 0.1686 0.3695 0.7188 0.029 Uiso 1 1 calc R U . . .
H21B H 0.1741 0.4086 0.6558 0.029 Uiso 1 1 calc R U . . .
C22 C 0.2471(3) 0.4046(6) 0.6997(3) 0.0248(16) Uani 1 1 d . . . . .
C23 C 0.2141(3) -0.0707(7) 0.8248(3) 0.0256(14) Uani 1 1 d . . . . .
H23A H 0.1832 -0.0798 0.7994 0.031 Uiso 1 1 calc R U . . .
H23B H 0.2092 -0.1172 0.8578 0.031 Uiso 1 1 calc R U . . .
C24 C 0.2647(3) -0.1050(6) 0.7955(3) 0.0230(16) Uani 1 1 d . . . . .
C25 C 0.3118(3) 0.3255(7) 0.8405(3) 0.0252(15) Uani 1 1 d . . . . .
H25A H 0.3348 0.3511 0.8110 0.030 Uiso 1 1 calc R U . . .
H25B H 0.3256 0.3542 0.8764 0.030 Uiso 1 1 calc R U . . .
C26 C 0.2556(3) 0.3653(7) 0.8292(3) 0.0241(14) Uani 1 1 d . . . . .
C27 C 0.9762(3) 0.9345(6) 0.6434(3) 0.0232(14) Uani 1 1 d . . . . .
C28 C 0.9837(3) 0.9294(7) 0.7015(3) 0.0261(15) Uani 1 1 d . . . . .
H28 H 0.9552 0.9406 0.7250 0.031 Uiso 1 1 calc R U . . .
C29 C 1.0347(3) 0.9071(6) 0.7240(3) 0.0282(17) Uani 1 1 d . . . . .
H29 H 1.0406 0.9006 0.7628 0.034 Uiso 1 1 calc R U . . .
C30 C 1.0760(3) 0.8950(6) 0.6880(3) 0.0260(16) Uani 1 1 d . . . . .
H30 H 1.1104 0.8801 0.7019 0.031 Uiso 1 1 calc R U . . .
C31 C 1.0656(3) 0.9055(6) 0.6304(3) 0.0222(15) Uani 1 1 d . . . . .
C32 C 1.1102(3) 0.9006(6) 0.5893(3) 0.0255(17) Uani 1 1 d . . . . .
H32A H 1.1229 0.9761 0.5824 0.031 Uiso 1 1 calc R U . . .
H32B H 1.1397 0.8580 0.6061 0.031 Uiso 1 1 calc R U . . .
C33 C 1.1367(3) 0.8657(7) 0.4945(3) 0.0230(14) Uani 1 1 d . . . . .
H33A H 1.1343 0.8076 0.4659 0.028 Uiso 1 1 calc R U . . .
H33B H 1.1711 0.8585 0.5142 0.028 Uiso 1 1 calc R U . . .
C34 C 0.8666(3) 0.9788(6) 0.5339(3) 0.0228(14) Uani 1 1 d . . . . .
H34A H 0.8593 1.0371 0.5061 0.027 Uiso 1 1 calc R U . . .
H34B H 0.8397 0.9836 0.5623 0.027 Uiso 1 1 calc R U . . .
C35 C 0.9211(3) 0.9461(6) 0.6179(3) 0.0219(14) Uani 1 1 d . U . . .
H35A H 0.9046 0.8727 0.6155 0.026 Uiso 1 1 calc R U . . .
H35B H 0.9000 0.9922 0.6424 0.026 Uiso 1 1 calc R U . . .
C36 C 1.0867(3) 0.7273(6) 0.5418(3) 0.0217(14) Uani 1 1 d . . . . .
H36A H 1.0641 0.7118 0.5733 0.026 Uiso 1 1 calc R U . . .
H36B H 1.1209 0.6912 0.5489 0.026 Uiso 1 1 calc R U . . .
C37 C 1.0610(3) 0.6845(7) 0.4877(3) 0.0222(15) Uani 1 1 d . . . . .
C38 C 0.9299(3) 1.1187(6) 0.5646(3) 0.0223(15) Uani 1 1 d . . . . .
H38A H 0.9614 1.1339 0.5884 0.027 Uiso 1 1 calc R U . . .
H38B H 0.8996 1.1558 0.5808 0.027 Uiso 1 1 calc R U . . .
C39 C 0.9380(3) 1.1611(7) 0.5054(3) 0.0214(15) Uani 1 1 d . . . . .
C40 C 0.9356(3) 0.3632(7) 0.8683(3) 0.0224(14) Uani 1 1 d . . . . .
C41 C 0.9260(3) 0.3744(7) 0.8104(3) 0.0262(15) Uani 1 1 d . . . . .
H41 H 0.8919 0.3634 0.7948 0.031 Uiso 1 1 calc R U . . .
C42 C 0.9680(3) 0.4023(6) 0.7761(3) 0.0288(17) Uani 1 1 d . . . . .
H42 H 0.9620 0.4126 0.7375 0.035 Uiso 1 1 calc R U . . .
C43 C 1.0190(3) 0.4145(7) 0.8004(3) 0.0272(16) Uani 1 1 d . . . . .
H43 H 1.0477 0.4341 0.7786 0.033 Uiso 1 1 calc R U . . .
C44 C 1.0257(3) 0.3967(6) 0.8581(3) 0.0229(15) Uani 1 1 d . . . . .
C45 C 1.0811(3) 0.3989(7) 0.8851(3) 0.0251(17) Uani 1 1 d . . . . .
H45A H 1.0952 0.3231 0.8872 0.030 Uiso 1 1 calc R U . . .
H45B H 1.1044 0.4429 0.8619 0.030 Uiso 1 1 calc R U . . .
C46 C 1.1347(3) 0.4293(7) 0.9705(3) 0.0256(15) Uani 1 1 d . . . . .
H46A H 1.1412 0.4871 0.9987 0.031 Uiso 1 1 calc R U . . .
H46B H 1.1621 0.4351 0.9427 0.031 Uiso 1 1 calc R U . . .
C47 C 1.1378(3) 0.3159(7) 0.9982(3) 0.0280(16) Uani 1 1 d . . . . .
H47A H 1.1358 0.2584 0.9693 0.034 Uiso 1 1 calc R U . . .
H47B H 1.1720 0.3086 1.0184 0.034 Uiso 1 1 calc R U . . .
C48 C 1.1100(3) 0.3481(7) 1.0931(3) 0.0273(17) Uani 1 1 d . . . . .
H48A H 1.1262 0.4206 1.0865 0.033 Uiso 1 1 calc R U . . .
H48B H 1.1368 0.3009 1.1117 0.033 Uiso 1 1 calc R U . . .
C49 C 1.0725(3) 0.5696(6) 0.9391(3) 0.0233(14) Uani 1 1 d . . . . .
H49A H 1.0420 0.5869 0.9143 0.028 Uiso 1 1 calc R U . . .
H49B H 1.1038 0.6063 0.9246 0.028 Uiso 1 1 calc R U . . .
C50 C 0.9373(3) 0.6089(7) 1.0020(3) 0.0229(15) Uani 1 1 d . . . . .
C51 C 1.0862(3) 0.1757(6) 1.0443(3) 0.0250(16) Uani 1 1 d . . . . .
H51A H 1.0623 0.1601 1.0747 0.030 Uiso 1 1 calc R U . . .
H51B H 1.1200 0.1389 1.0526 0.030 Uiso 1 1 calc R U . . .
C52 C 1.0621(3) 0.1339(7) 0.9886(3) 0.0243(16) Uani 1 1 d . . . . .
N1 N 0.3542(2) 0.1586(6) 0.7387(2) 0.0191(11) Uani 1 1 d . . . . .
N2 N 0.2863(2) 0.1051(6) 0.6474(2) 0.0210(12) Uani 1 1 d . . . . .
N3 N 0.1947(2) 0.2457(5) 0.6679(2) 0.0211(12) Uani 1 1 d . . . . .
N4 N 0.1516(2) 0.1430(6) 0.7607(2) 0.0212(11) Uani 1 1 d . . . . .
N5 N 0.2201(2) 0.0476(5) 0.8416(2) 0.0229(12) Uani 1 1 d . . . . .
N6 N 0.3096(2) 0.2013(6) 0.8415(3) 0.0239(12) Uani 1 1 d . . . . .
N7 N 0.2371(2) -0.1766(6) 0.6519(2) 0.0227(12) Uani 1 1 d . . . . .
H7C H 0.2092 -0.2118 0.6626 0.027 Uiso 1 1 calc R U . . .
H7D H 0.2598 -0.2101 0.6314 0.027 Uiso 1 1 calc R U . . .
N8 N 0.2558(3) 0.5128(6) 0.6951(3) 0.0314(14) Uani 1 1 d . . . . .
H8C H 0.2872 0.5395 0.7023 0.038 Uiso 1 1 calc R U . . .
H8D H 0.2301 0.5570 0.6848 0.038 Uiso 1 1 calc R U . . .
N9 N 0.2749(3) -0.2129(6) 0.7920(3) 0.0313(14) Uani 1 1 d . . . . .
H9C H 0.3025 -0.2356 0.7746 0.038 Uiso 1 1 calc R U . . .
H9D H 0.2540 -0.2608 0.8070 0.038 Uiso 1 1 calc R U . . .
N10 N 0.2446(3) 0.4696(6) 0.8437(3) 0.0342(15) Uani 1 1 d . . . . .
H10A H 0.2131 0.4962 0.8372 0.041 Uiso 1 1 calc R U . . .
H10B H 0.2689 0.5108 0.8595 0.041 Uiso 1 1 calc R U . . .
N11 N 1.0165(2) 0.9223(6) 0.6079(2) 0.0202(12) Uani 1 1 d . . . . .
N12 N 1.0938(2) 0.8490(5) 0.5351(2) 0.0195(11) Uani 1 1 d . . . . .
N13 N 0.9204(2) 0.9970(5) 0.5608(2) 0.0209(12) Uani 1 1 d . . . . .
N14 N 1.0698(3) 0.5780(6) 0.4743(3) 0.0290(14) Uani 1 1 d . . . . .
H14A H 1.0565 0.5511 0.4432 0.035 Uiso 1 1 calc R U . . .
H14B H 1.0887 0.5361 0.4966 0.035 Uiso 1 1 calc R U . . .
N15 N 0.9281(3) 1.2678(6) 0.4953(3) 0.0288(14) Uani 1 1 d . . . . .
H15C H 0.9324 1.2948 0.4621 0.035 Uiso 1 1 calc R U . . .
H15D H 0.9174 1.3105 0.5218 0.035 Uiso 1 1 calc R U . . .
N16 N 0.9855(2) 0.3739(6) 0.8922(2) 0.0217(12) Uani 1 1 d . . . . .
N17 N 1.0808(2) 0.4472(5) 0.9423(2) 0.0214(12) Uani 1 1 d . . . . .
N18 N 1.0940(2) 0.2976(5) 1.0385(2) 0.0232(12) Uani 1 1 d . . . . .
N19 N 0.9260(3) 0.7162(6) 0.9912(3) 0.0306(14) Uani 1 1 d . . . . .
H19C H 0.9309 0.7434 0.9582 0.037 Uiso 1 1 calc R U . . .
H19D H 0.9139 0.7582 1.0173 0.037 Uiso 1 1 calc R U . . .
N20 N 1.0720(3) 0.0291(6) 0.9745(3) 0.0353(15) Uani 1 1 d . . . . .
H20A H 1.0596 0.0028 0.9430 0.042 Uiso 1 1 calc R U . . .
H20B H 1.0908 -0.0130 0.9970 0.042 Uiso 1 1 calc R U . . .
O1 O 0.21327(18) -0.0180(4) 0.69687(19) 0.0207(10) Uani 1 1 d . . . . .
O2 O 0.28222(19) 0.3340(4) 0.7144(2) 0.0226(10) Uani 1 1 d . . . . .
O3 O 0.29344(18) -0.0315(4) 0.7747(2) 0.0221(10) Uani 1 1 d . . . . .
O4 O 0.2217(2) 0.3022(4) 0.8061(2) 0.0244(11) Uani 1 1 d . . . . .
O5 O 1.03360(19) 0.7495(4) 0.4567(2) 0.0216(10) Uani 1 1 d . . . . .
O6 O 0.9539(2) 1.0937(5) 0.4683(2) 0.0233(10) Uani 1 1 d . . . . .
O7 O 0.9550(2) 0.5432(4) 0.9664(2) 0.0227(10) Uani 1 1 d . . . . .
O8 O 1.0351(2) 0.2001(5) 0.9582(2) 0.0244(10) Uani 1 1 d . . . . .
N1N N 0.8839(3) 0.1951(7) 0.7060(3) 0.0306(15) Uani 1 1 d . . . . .
N2N N 0.9711(3) 0.8879(8) 0.8866(3) 0.041(2) Uani 1 1 d . . . . .
N3N N 0.2045(3) 0.4869(6) 0.5150(3) 0.0294(14) Uani 1 1 d . . . . .
N4N N 0.0559(3) 0.4623(7) 0.6165(3) 0.0369(16) Uani 1 1 d . . . . .
N5N N 0.2559(3) 0.1864(7) 0.0548(3) 0.0373(16) Uani 1 1 d . . . . .
N6N N 0.1387(3) 0.6449(8) 0.8015(3) 0.0370(15) Uani 1 1 d . . . . .
O1N O 0.8620(3) 0.2847(7) 0.6928(3) 0.060(2) Uani 1 1 d . . . . .
O2N O 0.8583(3) 0.1179(10) 0.7274(3) 0.080(4) Uani 1 1 d . . . . .
O3N O 0.9321(2) 0.1810(5) 0.6972(3) 0.0369(14) Uani 1 1 d . . . . .
O4N O 0.9935(3) 0.7961(7) 0.8952(3) 0.0554(18) Uani 1 1 d . . . . .
O5N O 0.9967(4) 0.9696(9) 0.8719(4) 0.078(3) Uani 1 1 d . . . . .
O6N O 0.9233(3) 0.8970(8) 0.8967(4) 0.066(2) Uani 1 1 d . . . . .
O7N O 0.2003(2) 0.5869(6) 0.5302(3) 0.0438(15) Uani 1 1 d . . . . .
O8N O 0.2474(3) 0.4375(7) 0.5203(4) 0.059(2) Uani 1 1 d . . . . .
O9N O 0.1665(2) 0.4357(7) 0.4921(3) 0.0465(16) Uani 1 1 d . . . . .
O10N O 0.0300(4) 0.5406(8) 0.6348(6) 0.102(4) Uani 1 1 d . . . . .
O11N O 0.0354(2) 0.3668(5) 0.6096(3) 0.0340(13) Uani 1 1 d . . . . .
O12N O 0.1021(2) 0.4810(6) 0.5980(2) 0.0363(13) Uani 1 1 d . . . . .
O13N O 0.2669(4) 0.1073(8) 0.0240(3) 0.070(3) Uani 1 1 d . . . . .
O14N O 0.2735(4) 0.2835(7) 0.0498(3) 0.065(2) Uani 1 1 d . . . . .
O15N O 0.2220(3) 0.1705(8) 0.0916(3) 0.057(2) Uani 1 1 d . . . . .
O16N O 0.1439(3) 0.5498(6) 0.7817(3) 0.0429(15) Uani 1 1 d . . . . .
O17N O 0.1670(3) 0.6717(6) 0.8455(3) 0.0438(16) Uani 1 1 d . . . . .
O18N O 0.1118(6) 0.7130(9) 0.7782(5) 0.112(5) Uani 1 1 d . . . . .
O1W O 0.1578(2) 0.6458(6) 0.6661(2) 0.0287(11) Uani 1 1 d . . . . .
O2W O 0.2938(2) 0.7239(6) 0.5595(2) 0.0384(13) Uani 1 1 d . . . . .
O3W O 0.3229(3) 0.4415(7) 0.9778(3) 0.0497(17) Uani 1 1 d . . . . .
O4W O 0.9237(3) 0.3898(5) 0.6051(3) 0.0393(15) Uani 1 1 d . . . . .
O5W O 0.1060(3) 0.8363(5) 0.9071(3) 0.0440(15) Uani 1 1 d . . . . .
O6W O 0.8644(4) 0.0716(9) 0.8399(4) 0.075(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O4 2.412(5) . ?
Y1 O3 2.449(5) . ?
Y1 O2 2.479(5) . ?
Y1 O1 2.530(5) . ?
Y1 N4 2.555(5) . ?
Y1 N1 2.568(5) . ?
Y1 N2 2.640(6) . ?
Y1 N3 2.640(6) . ?
Y1 N6 2.643(6) . ?
Y1 N5 2.651(6) . ?
Y2 O6 2.439(5) . ?
Y2 O6 2.439(5) 2_756 ?
Y2 O5 2.478(5) 2_756 ?
Y2 O5 2.478(5) . ?
Y2 N11 2.577(5) . ?
Y2 N11 2.577(5) 2_756 ?
Y2 N12 2.622(6) 2_756 ?
Y2 N12 2.622(6) . ?
Y2 N13 2.648(6) 2_756 ?
Y2 N13 2.648(6) . ?
Y3 O8 2.449(6) 2_757 ?
Y3 O8 2.449(5) . ?
Y3 O7 2.455(5) . ?
Y3 O7 2.455(5) 2_757 ?
Y3 N16 2.569(6) 2_757 ?
Y3 N16 2.569(6) . ?
Y3 N17 2.641(6) . ?
Y3 N17 2.641(6) 2_757 ?
Y3 N18 2.648(6) . ?
Y3 N18 2.648(6) 2_757 ?
C1 N1 1.336(9) . ?
C1 C2 1.404(10) . ?
C1 C18 1.500(10) . ?
C2 C3 1.391(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(10) . ?
C4 H4 0.9300 . ?
C5 N1 1.359(9) . ?
C5 C6 1.496(10) . ?
C6 N2 1.486(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N2 1.490(8) . ?
C7 C8 1.510(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N3 1.478(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N3 1.484(9) . ?
C9 C10 1.489(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N4 1.348(10) . ?
C10 C11 1.395(10) . ?
C11 C12 1.393(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.382(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.399(10) . ?
C13 H13 0.9300 . ?
C14 N4 1.358(10) . ?
C14 C15 1.483(11) . ?
C15 N5 1.469(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N5 1.485(9) . ?
C16 C17 1.505(11) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N6 1.480(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 N6 1.482(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N2 1.460(10) . ?
C19 C20 1.509(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 O1 1.259(9) . ?
C20 N7 1.308(10) . ?
C21 N3 1.476(10) . ?
C21 C22 1.527(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 O2 1.258(9) . ?
C22 N8 1.315(10) . ?
C23 N5 1.472(10) . ?
C23 C24 1.521(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 O3 1.248(9) . ?
C24 N9 1.315(10) . ?
C25 N6 1.483(10) . ?
C25 C26 1.501(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 O4 1.247(9) . ?
C26 N10 1.322(11) . ?
C27 N11 1.344(9) . ?
C27 C28 1.385(10) . ?
C27 C35 1.494(10) . ?
C28 C29 1.393(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.373(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.387(11) . ?
C30 H30 0.9300 . ?
C31 N11 1.338(9) . ?
C31 C32 1.509(11) . ?
C32 N12 1.470(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 N12 1.481(9) . ?
C33 C34 1.507(11) 2_756 ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 N13 1.489(9) . ?
C34 C33 1.507(11) 2_756 ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 N13 1.481(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 N12 1.472(9) . ?
C36 C37 1.504(10) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 O5 1.256(9) . ?
C37 N14 1.329(10) . ?
C38 N13 1.473(9) . ?
C38 C39 1.512(10) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 O6 1.266(9) . ?
C39 N15 1.317(10) . ?
C40 N16 1.360(9) . ?
C40 C41 1.391(10) . ?
C40 C48 1.499(10) 2_757 ?
C41 C42 1.390(11) . ?
C41 H41 0.9300 . ?
C42 C43 1.391(12) . ?
C42 H42 0.9300 . ?
C43 C44 1.388(11) . ?
C43 H43 0.9300 . ?
C44 N16 1.342(10) . ?
C44 C45 1.509(10) . ?
C45 N17 1.473(9) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 N17 1.500(9) . ?
C46 C47 1.504(12) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 N18 1.494(9) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 N18 1.473(9) . ?
C48 C40 1.499(10) 2_757 ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 N17 1.476(9) . ?
C49 C50 1.501(10) 2_757 ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 O7 1.243(10) . ?
C50 N19 1.333(11) . ?
C50 C49 1.501(10) 2_757 ?
C51 N18 1.474(10) . ?
C51 C52 1.516(11) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 O8 1.252(10) . ?
C52 N20 1.320(11) . ?
N7 H7C 0.8600 . ?
N7 H7D 0.8600 . ?
N8 H8C 0.8600 . ?
N8 H8D 0.8600 . ?
N9 H9C 0.8600 . ?
N9 H9D 0.8600 . ?
N10 H10A 0.8600 . ?
N10 H10B 0.8600 . ?
N14 H14A 0.8600 . ?
N14 H14B 0.8600 . ?
N15 H15C 0.8600 . ?
N15 H15D 0.8600 . ?
N19 H19C 0.8600 . ?
N19 H19D 0.8600 . ?
N20 H20A 0.8600 . ?
N20 H20B 0.8600 . ?
N1N O1N 1.236(11) . ?
N1N O2N 1.240(12) . ?
N1N O3N 1.243(9) . ?
N2N O5N 1.224(11) . ?
N2N O6N 1.233(12) . ?
N2N O4N 1.244(12) . ?
N3N O8N 1.228(9) . ?
N3N O9N 1.241(9) . ?
N3N O7N 1.251(10) . ?
N4N O10N 1.224(11) . ?
N4N O11N 1.258(10) . ?
N4N O12N 1.272(10) . ?
N5N O13N 1.231(11) . ?
N5N O14N 1.246(11) . ?
N5N O15N 1.252(10) . ?
N6N O18N 1.181(12) . ?
N6N O16N 1.236(11) . ?
N6N O17N 1.280(10) . ?

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
O4 Y1 O3 131.96(17) . . ?
O4 Y1 O2 67.54(18) . . ?
O3 Y1 O2 137.50(16) . . ?
O4 Y1 O1 137.98(16) . . ?
O3 Y1 O1 65.23(16) . . ?
O2 Y1 O1 130.68(16) . . ?
O4 Y1 N4 67.9(2) . . ?
O3 Y1 N4 110.9(2) . . ?
O2 Y1 N4 111.6(2) . . ?
O1 Y1 N4 70.06(19) . . ?
O4 Y1 N1 111.06(19) . . ?
O3 Y1 N1 69.9(2) . . ?
O2 Y1 N1 67.6(2) . . ?
O1 Y1 N1 110.96(18) . . ?
N4 Y1 N1 179.0(3) . . ?
O4 Y1 N2 141.24(19) . . ?
O3 Y1 N2 84.60(18) . . ?
O2 Y1 N2 76.22(18) . . ?
O1 Y1 N2 61.64(17) . . ?
N4 Y1 N2 116.09(18) . . ?
N1 Y1 N2 64.53(18) . . ?
O4 Y1 N3 84.16(18) . . ?
O3 Y1 N3 141.01(18) . . ?
O2 Y1 N3 61.96(17) . . ?
O1 Y1 N3 77.80(17) . . ?
N4 Y1 N3 64.40(19) . . ?
N1 Y1 N3 115.47(19) . . ?
N2 Y1 N3 66.54(18) . . ?
O4 Y1 N6 62.30(18) . . ?
O3 Y1 N6 78.22(19) . . ?
O2 Y1 N6 84.68(18) . . ?
O1 Y1 N6 141.49(19) . . ?
N4 Y1 N6 115.36(18) . . ?
N1 Y1 N6 64.02(18) . . ?
N2 Y1 N6 128.54(18) . . ?
N3 Y1 N6 140.3(2) . . ?
O4 Y1 N5 76.82(19) . . ?
O3 Y1 N5 62.26(17) . . ?
O2 Y1 N5 141.79(18) . . ?
O1 Y1 N5 85.44(17) . . ?
N4 Y1 N5 64.3(2) . . ?
N1 Y1 N5 115.82(19) . . ?
N2 Y1 N5 141.4(2) . . ?
N3 Y1 N5 128.70(18) . . ?
N6 Y1 N5 66.36(19) . . ?
O6 Y2 O6 67.6(2) . 2_756 ?
O6 Y2 O5 131.35(17) . 2_756 ?
O6 Y2 O5 137.14(16) 2_756 2_756 ?
O6 Y2 O5 137.14(16) . . ?
O6 Y2 O5 131.35(17) 2_756 . ?
O5 Y2 O5 66.0(2) 2_756 . ?
O6 Y2 N11 111.73(19) . . ?
O6 Y2 N11 68.97(19) 2_756 . ?
O5 Y2 N11 68.18(19) 2_756 . ?
O5 Y2 N11 111.11(19) . . ?
O6 Y2 N11 68.97(19) . 2_756 ?
O6 Y2 N11 111.73(19) 2_756 2_756 ?
O5 Y2 N11 111.11(19) 2_756 2_756 ?
O5 Y2 N11 68.18(19) . 2_756 ?
N11 Y2 N11 179.2(3) . 2_756 ?
O6 Y2 N12 76.98(18) . 2_756 ?
O6 Y2 N12 142.22(18) 2_756 2_756 ?
O5 Y2 N12 62.16(17) 2_756 2_756 ?
O5 Y2 N12 84.07(17) . 2_756 ?
N11 Y2 N12 115.12(18) . 2_756 ?
N11 Y2 N12 64.58(18) 2_756 2_756 ?
O6 Y2 N12 142.22(18) . . ?
O6 Y2 N12 76.98(18) 2_756 . ?
O5 Y2 N12 84.07(17) 2_756 . ?
O5 Y2 N12 62.16(17) . . ?
N11 Y2 N12 64.58(18) . . ?
N11 Y2 N12 115.13(18) 2_756 . ?
N12 Y2 N12 140.2(3) 2_756 . ?
O6 Y2 N13 85.16(18) . 2_756 ?
O6 Y2 N13 62.38(18) 2_756 2_756 ?
O5 Y2 N13 140.79(18) 2_756 2_756 ?
O5 Y2 N13 77.19(18) . 2_756 ?
N11 Y2 N13 116.36(18) . 2_756 ?
N11 Y2 N13 63.93(18) 2_756 2_756 ?
N12 Y2 N13 128.50(17) 2_756 2_756 ?
N12 Y2 N13 66.53(18) . 2_756 ?
O6 Y2 N13 62.38(18) . . ?
O6 Y2 N13 85.16(18) 2_756 . ?
O5 Y2 N13 77.18(18) 2_756 . ?
O5 Y2 N13 140.79(18) . . ?
N11 Y2 N13 63.92(18) . . ?
N11 Y2 N13 116.37(18) 2_756 . ?
N12 Y2 N13 66.53(18) 2_756 . ?
N12 Y2 N13 128.50(17) . . ?
N13 Y2 N13 141.5(3) 2_756 . ?
O8 Y3 O8 66.7(2) 2_757 . ?
O8 Y3 O7 131.31(17) 2_757 . ?
O8 Y3 O7 137.03(16) . . ?
O8 Y3 O7 137.03(16) 2_757 2_757 ?
O8 Y3 O7 131.31(17) . 2_757 ?
O7 Y3 O7 67.1(2) . 2_757 ?
O8 Y3 N16 69.3(2) 2_757 2_757 ?
O8 Y3 N16 111.74(19) . 2_757 ?
O7 Y3 N16 111.23(19) . 2_757 ?
O7 Y3 N16 67.69(19) 2_757 2_757 ?
O8 Y3 N16 111.7(2) 2_757 . ?
O8 Y3 N16 69.3(2) . . ?
O7 Y3 N16 67.70(19) . . ?
O7 Y3 N16 111.23(19) 2_757 . ?
N16 Y3 N16 178.8(3) 2_757 . ?
O8 Y3 N17 141.88(18) 2_757 . ?
O8 Y3 N17 77.48(18) . . ?
O7 Y3 N17 84.21(18) . . ?
O7 Y3 N17 62.12(17) 2_757 . ?
N16 Y3 N17 115.25(18) 2_757 . ?
N16 Y3 N17 64.30(18) . . ?
O8 Y3 N17 77.49(18) 2_757 2_757 ?
O8 Y3 N17 141.88(18) . 2_757 ?
O7 Y3 N17 62.12(17) . 2_757 ?
O7 Y3 N17 84.21(18) 2_757 2_757 ?
N16 Y3 N17 64.30(18) 2_757 2_757 ?
N16 Y3 N17 115.25(18) . 2_757 ?
N17 Y3 N17 140.1(3) . 2_757 ?
O8 Y3 N18 84.78(18) 2_757 . ?
O8 Y3 N18 62.18(18) . . ?
O7 Y3 N18 141.51(19) . . ?
O7 Y3 N18 76.90(18) 2_757 . ?
N16 Y3 N18 64.32(19) 2_757 . ?
N16 Y3 N18 116.13(19) . . ?
N17 Y3 N18 66.65(19) . . ?
N17 Y3 N18 128.62(18) 2_757 . ?
O8 Y3 N18 62.18(18) 2_757 2_757 ?
O8 Y3 N18 84.79(18) . 2_757 ?
O7 Y3 N18 76.90(18) . 2_757 ?
O7 Y3 N18 141.51(19) 2_757 2_757 ?
N16 Y3 N18 116.13(19) 2_757 2_757 ?
N16 Y3 N18 64.32(19) . 2_757 ?
N17 Y3 N18 128.62(18) . 2_757 ?
N17 Y3 N18 66.65(19) 2_757 2_757 ?
N18 Y3 N18 141.0(3) . 2_757 ?
N1 C1 C2 123.1(6) . . ?
N1 C1 C18 117.7(6) . . ?
C2 C1 C18 119.1(6) . . ?
C3 C2 C1 117.8(7) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C4 C3 C2 119.5(7) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 119.5(7) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 121.9(6) . . ?
N1 C5 C6 117.2(6) . . ?
C4 C5 C6 120.8(6) . . ?
N2 C6 C5 112.1(6) . . ?
N2 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
N2 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N2 C7 C8 111.9(6) . . ?
N2 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
N2 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N3 C8 C7 111.4(6) . . ?
N3 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
N3 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N3 C9 C10 111.5(6) . . ?
N3 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N3 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
N4 C10 C11 122.7(7) . . ?
N4 C10 C9 117.2(6) . . ?
C11 C10 C9 120.1(7) . . ?
C12 C11 C10 118.9(7) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C13 C12 C11 118.8(7) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C12 C13 C14 119.6(7) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
N4 C14 C13 121.8(7) . . ?
N4 C14 C15 118.2(6) . . ?
C13 C14 C15 119.8(7) . . ?
N5 C15 C14 113.5(6) . . ?
N5 C15 H15A 108.9 . . ?
C14 C15 H15A 108.9 . . ?
N5 C15 H15B 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
N5 C16 C17 111.5(6) . . ?
N5 C16 H16A 109.3 . . ?
C17 C16 H16A 109.3 . . ?
N5 C16 H16B 109.3 . . ?
C17 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
N6 C17 C16 111.3(6) . . ?
N6 C17 H17A 109.4 . . ?
C16 C17 H17A 109.4 . . ?
N6 C17 H17B 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
N6 C18 C1 111.7(6) . . ?
N6 C18 H18A 109.3 . . ?
C1 C18 H18A 109.3 . . ?
N6 C18 H18B 109.3 . . ?
C1 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
N2 C19 C20 108.3(6) . . ?
N2 C19 H19A 110.0 . . ?
C20 C19 H19A 110.0 . . ?
N2 C19 H19B 110.0 . . ?
C20 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
O1 C20 N7 123.4(7) . . ?
O1 C20 C19 119.4(7) . . ?
N7 C20 C19 117.1(6) . . ?
N3 C21 C22 106.8(6) . . ?
N3 C21 H21A 110.4 . . ?
C22 C21 H21A 110.4 . . ?
N3 C21 H21B 110.4 . . ?
C22 C21 H21B 110.4 . . ?
H21A C21 H21B 108.6 . . ?
O2 C22 N8 124.3(7) . . ?
O2 C22 C21 118.9(6) . . ?
N8 C22 C21 116.8(7) . . ?
N5 C23 C24 107.6(6) . . ?
N5 C23 H23A 110.2 . . ?
C24 C23 H23A 110.2 . . ?
N5 C23 H23B 110.2 . . ?
C24 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
O3 C24 N9 123.1(7) . . ?
O3 C24 C23 119.6(6) . . ?
N9 C24 C23 117.4(7) . . ?
N6 C25 C26 106.5(6) . . ?
N6 C25 H25A 110.4 . . ?
C26 C25 H25A 110.4 . . ?
N6 C25 H25B 110.4 . . ?
C26 C25 H25B 110.4 . . ?
H25A C25 H25B 108.6 . . ?
O4 C26 N10 122.4(7) . . ?
O4 C26 C25 120.6(7) . . ?
N10 C26 C25 117.0(7) . . ?
N11 C27 C28 122.6(7) . . ?
N11 C27 C35 117.4(6) . . ?
C28 C27 C35 119.9(6) . . ?
C27 C28 C29 118.8(7) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C30 C29 C28 118.9(7) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C29 C30 C31 118.8(7) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
N11 C31 C30 123.1(7) . . ?
N11 C31 C32 116.0(6) . . ?
C30 C31 C32 120.9(7) . . ?
N12 C32 C31 112.9(6) . . ?
N12 C32 H32A 109.0 . . ?
C31 C32 H32A 109.0 . . ?
N12 C32 H32B 109.0 . . ?
C31 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
N12 C33 C34 112.3(6) . 2_756 ?
N12 C33 H33A 109.1 . . ?
C34 C33 H33A 109.1 2_756 . ?
N12 C33 H33B 109.1 . . ?
C34 C33 H33B 109.1 2_756 . ?
H33A C33 H33B 107.9 . . ?
N13 C34 C33 110.9(6) . 2_756 ?
N13 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 2_756 . ?
N13 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 2_756 . ?
H34A C34 H34B 108.0 . . ?
N13 C35 C27 112.9(6) . . ?
N13 C35 H35A 109.0 . . ?
C27 C35 H35A 109.0 . . ?
N13 C35 H35B 109.0 . . ?
C27 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
N12 C36 C37 107.1(6) . . ?
N12 C36 H36A 110.3 . . ?
C37 C36 H36A 110.3 . . ?
N12 C36 H36B 110.3 . . ?
C37 C36 H36B 110.3 . . ?
H36A C36 H36B 108.6 . . ?
O5 C37 N14 122.8(7) . . ?
O5 C37 C36 119.9(7) . . ?
N14 C37 C36 117.3(7) . . ?
N13 C38 C39 107.4(6) . . ?
N13 C38 H38A 110.2 . . ?
C39 C38 H38A 110.2 . . ?
N13 C38 H38B 110.2 . . ?
C39 C38 H38B 110.2 . . ?
H38A C38 H38B 108.5 . . ?
O6 C39 N15 123.2(7) . . ?
O6 C39 C38 119.3(7) . . ?
N15 C39 C38 117.5(7) . . ?
N16 C40 C41 121.8(7) . . ?
N16 C40 C48 117.7(6) . 2_757 ?
C41 C40 C48 120.2(6) . 2_757 ?
C42 C41 C40 119.4(7) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C41 C42 C43 119.0(7) . . ?
C41 C42 H42 120.5 . . ?
C43 C42 H42 120.5 . . ?
C44 C43 C42 118.1(7) . . ?
C44 C43 H43 120.9 . . ?
C42 C43 H43 120.9 . . ?
N16 C44 C43 123.7(7) . . ?
N16 C44 C45 116.5(6) . . ?
C43 C44 C45 119.7(7) . . ?
N17 C45 C44 111.4(6) . . ?
N17 C45 H45A 109.4 . . ?
C44 C45 H45A 109.4 . . ?
N17 C45 H45B 109.4 . . ?
C44 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
N17 C46 C47 110.8(6) . . ?
N17 C46 H46A 109.5 . . ?
C47 C46 H46A 109.5 . . ?
N17 C46 H46B 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
N18 C47 C46 112.5(6) . . ?
N18 C47 H47A 109.1 . . ?
C46 C47 H47A 109.1 . . ?
N18 C47 H47B 109.1 . . ?
C46 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
N18 C48 C40 113.3(6) . 2_757 ?
N18 C48 H48A 108.9 . . ?
C40 C48 H48A 108.9 2_757 . ?
N18 C48 H48B 108.9 . . ?
C40 C48 H48B 108.9 2_757 . ?
H48A C48 H48B 107.7 . . ?
N17 C49 C50 106.7(6) . 2_757 ?
N17 C49 H49A 110.4 . . ?
C50 C49 H49A 110.4 2_757 . ?
N17 C49 H49B 110.4 . . ?
C50 C49 H49B 110.4 2_757 . ?
H49A C49 H49B 108.6 . . ?
O7 C50 N19 123.6(7) . . ?
O7 C50 C49 120.5(7) . 2_757 ?
N19 C50 C49 115.9(7) . 2_757 ?
N18 C51 C52 107.0(6) . . ?
N18 C51 H51A 110.3 . . ?
C52 C51 H51A 110.3 . . ?
N18 C51 H51B 110.3 . . ?
C52 C51 H51B 110.3 . . ?
H51A C51 H51B 108.6 . . ?
O8 C52 N20 123.7(7) . . ?
O8 C52 C51 119.0(7) . . ?
N20 C52 C51 117.3(7) . . ?
C1 N1 C5 118.2(6) . . ?
C1 N1 Y1 121.3(4) . . ?
C5 N1 Y1 120.5(4) . . ?
C19 N2 C6 110.4(6) . . ?
C19 N2 C7 108.8(6) . . ?
C6 N2 C7 108.6(5) . . ?
C19 N2 Y1 104.5(4) . . ?
C6 N2 Y1 111.1(4) . . ?
C7 N2 Y1 113.4(4) . . ?
C21 N3 C8 107.7(6) . . ?
C21 N3 C9 110.2(6) . . ?
C8 N3 C9 108.7(6) . . ?
C21 N3 Y1 104.5(4) . . ?
C8 N3 Y1 114.4(4) . . ?
C9 N3 Y1 111.2(4) . . ?
C10 N4 C14 118.2(6) . . ?
C10 N4 Y1 121.0(5) . . ?
C14 N4 Y1 120.5(5) . . ?
C15 N5 C23 110.0(6) . . ?
C15 N5 C16 109.6(6) . . ?
C23 N5 C16 107.9(6) . . ?
C15 N5 Y1 111.7(5) . . ?
C23 N5 Y1 104.2(4) . . ?
C16 N5 Y1 113.1(4) . . ?
C17 N6 C18 108.7(6) . . ?
C17 N6 C25 107.6(6) . . ?
C18 N6 C25 110.6(6) . . ?
C17 N6 Y1 114.0(4) . . ?
C18 N6 Y1 111.9(4) . . ?
C25 N6 Y1 104.0(4) . . ?
C20 N7 H7C 120.0 . . ?
C20 N7 H7D 120.0 . . ?
H7C N7 H7D 120.0 . . ?
C22 N8 H8C 120.0 . . ?
C22 N8 H8D 120.0 . . ?
H8C N8 H8D 120.0 . . ?
C24 N9 H9C 120.0 . . ?
C24 N9 H9D 120.0 . . ?
H9C N9 H9D 120.0 . . ?
C26 N10 H10A 120.0 . . ?
C26 N10 H10B 120.0 . . ?
H10A N10 H10B 120.0 . . ?
C31 N11 C27 117.8(6) . . ?
C31 N11 Y2 120.7(5) . . ?
C27 N11 Y2 121.4(4) . . ?
C32 N12 C36 110.5(5) . . ?
C32 N12 C33 108.9(5) . . ?
C36 N12 C33 107.2(6) . . ?
C32 N12 Y2 110.9(4) . . ?
C36 N12 Y2 105.0(4) . . ?
C33 N12 Y2 114.2(4) . . ?
C38 N13 C35 110.5(6) . . ?
C38 N13 C34 108.2(5) . . ?
C35 N13 C34 108.3(5) . . ?
C38 N13 Y2 103.6(4) . . ?
C35 N13 Y2 112.1(4) . . ?
C34 N13 Y2 113.9(4) . . ?
C37 N14 H14A 120.0 . . ?
C37 N14 H14B 120.0 . . ?
H14A N14 H14B 120.0 . . ?
C39 N15 H15C 120.0 . . ?
C39 N15 H15D 120.0 . . ?
H15C N15 H15D 120.0 . . ?
C44 N16 C40 117.8(6) . . ?
C44 N16 Y3 121.2(5) . . ?
C40 N16 Y3 120.7(4) . . ?
C45 N17 C49 110.2(6) . . ?
C45 N17 C46 108.8(5) . . ?
C49 N17 C46 106.7(6) . . ?
C45 N17 Y3 111.8(4) . . ?
C49 N17 Y3 104.7(4) . . ?
C46 N17 Y3 114.4(4) . . ?
C48 N18 C51 110.8(6) . . ?
C48 N18 C47 108.5(6) . . ?
C51 N18 C47 107.9(6) . . ?
C48 N18 Y3 112.3(4) . . ?
C51 N18 Y3 104.0(4) . . ?
C47 N18 Y3 113.2(4) . . ?
C50 N19 H19C 120.0 . . ?
C50 N19 H19D 120.0 . . ?
H19C N19 H19D 120.0 . . ?
C52 N20 H20A 120.0 . . ?
C52 N20 H20B 120.0 . . ?
H20A N20 H20B 120.0 . . ?
C20 O1 Y1 116.1(4) . . ?
C22 O2 Y1 118.3(5) . . ?
C24 O3 Y1 118.2(4) . . ?
C26 O4 Y1 118.3(5) . . ?
C37 O5 Y2 117.5(4) . . ?
C39 O6 Y2 118.0(4) . . ?
C50 O7 Y3 118.3(5) . . ?
C52 O8 Y3 119.2(5) . . ?
O1N N1N O2N 120.9(8) . . ?
O1N N1N O3N 120.0(8) . . ?
O2N N1N O3N 119.1(9) . . ?
O5N N2N O6N 120.4(11) . . ?
O5N N2N O4N 120.6(9) . . ?
O6N N2N O4N 118.8(8) . . ?
O8N N3N O9N 117.6(8) . . ?
O8N N3N O7N 120.7(7) . . ?
O9N N3N O7N 121.6(7) . . ?
O10N N4N O11N 121.2(8) . . ?
O10N N4N O12N 119.2(8) . . ?
O11N N4N O12N 119.1(7) . . ?
O13N N5N O14N 124.7(9) . . ?
O13N N5N O15N 117.9(9) . . ?
O14N N5N O15N 117.3(8) . . ?
O18N N6N O16N 121.2(8) . . ?
O18N N6N O17N 120.1(9) . . ?
O16N N6N O17N 118.4(8) . . ?

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
N1 C1 C2 C3 -3.2(11) . . . . ?
C18 C1 C2 C3 173.5(8) . . . . ?
C1 C2 C3 C4 2.8(11) . . . . ?
C2 C3 C4 C5 -0.3(12) . . . . ?
C3 C4 C5 N1 -2.2(13) . . . . ?
C3 C4 C5 C6 174.6(8) . . . . ?
N1 C5 C6 N2 -33.0(10) . . . . ?
C4 C5 C6 N2 150.1(7) . . . . ?
N2 C7 C8 N3 -54.8(8) . . . . ?
N3 C9 C10 N4 -35.7(9) . . . . ?
N3 C9 C10 C11 146.4(7) . . . . ?
N4 C10 C11 C12 -1.9(12) . . . . ?
C9 C10 C11 C12 176.0(7) . . . . ?
C10 C11 C12 C13 1.3(12) . . . . ?
C11 C12 C13 C14 0.2(12) . . . . ?
C12 C13 C14 N4 -1.3(12) . . . . ?
C12 C13 C14 C15 175.7(8) . . . . ?
N4 C14 C15 N5 -25.1(11) . . . . ?
C13 C14 C15 N5 157.8(7) . . . . ?
N5 C16 C17 N6 -56.4(8) . . . . ?
N1 C1 C18 N6 -31.1(11) . . . . ?
C2 C1 C18 N6 152.0(7) . . . . ?
N2 C19 C20 O1 -23.5(8) . . . . ?
N2 C19 C20 N7 157.2(6) . . . . ?
N3 C21 C22 O2 -25.6(9) . . . . ?
N3 C21 C22 N8 154.1(7) . . . . ?
N5 C23 C24 O3 -21.7(9) . . . . ?
N5 C23 C24 N9 160.5(6) . . . . ?
N6 C25 C26 O4 -22.2(9) . . . . ?
N6 C25 C26 N10 159.2(7) . . . . ?
N11 C27 C28 C29 -2.1(12) . . . . ?
C35 C27 C28 C29 173.5(7) . . . . ?
C27 C28 C29 C30 2.3(11) . . . . ?
C28 C29 C30 C31 0.1(11) . . . . ?
C29 C30 C31 N11 -2.9(11) . . . . ?
C29 C30 C31 C32 175.9(7) . . . . ?
N11 C31 C32 N12 -34.5(9) . . . . ?
C30 C31 C32 N12 146.7(7) . . . . ?
N11 C27 C35 N13 -28.3(10) . . . . ?
C28 C27 C35 N13 155.8(7) . . . . ?
N12 C36 C37 O5 -24.8(9) . . . . ?
N12 C36 C37 N14 153.4(6) . . . . ?
N13 C38 C39 O6 -24.0(8) . . . . ?
N13 C38 C39 N15 156.1(6) . . . . ?
N16 C40 C41 C42 -2.9(12) . . . . ?
C48 C40 C41 C42 172.0(7) 2_757 . . . ?
C40 C41 C42 C43 2.2(12) . . . . ?
C41 C42 C43 C44 0.9(11) . . . . ?
C42 C43 C44 N16 -3.5(12) . . . . ?
C42 C43 C44 C45 174.5(7) . . . . ?
N16 C44 C45 N17 -37.0(9) . . . . ?
C43 C44 C45 N17 144.8(7) . . . . ?
N17 C46 C47 N18 -54.8(8) . . . . ?
N18 C51 C52 O8 -26.8(9) . . . . ?
N18 C51 C52 N20 151.9(7) . . . . ?
C2 C1 N1 C5 0.9(12) . . . . ?
C18 C1 N1 C5 -175.9(8) . . . . ?
C2 C1 N1 Y1 -179.1(5) . . . . ?
C18 C1 N1 Y1 4.1(10) . . . . ?
C4 C5 N1 C1 1.9(12) . . . . ?
C6 C5 N1 C1 -175.0(7) . . . . ?
C4 C5 N1 Y1 -178.1(6) . . . . ?
C6 C5 N1 Y1 5.0(10) . . . . ?
C20 C19 N2 C6 171.3(5) . . . . ?
C20 C19 N2 C7 -69.6(7) . . . . ?
C20 C19 N2 Y1 51.8(5) . . . . ?
C5 C6 N2 C19 -72.5(8) . . . . ?
C5 C6 N2 C7 168.3(6) . . . . ?
C5 C6 N2 Y1 42.9(7) . . . . ?
C8 C7 N2 C19 157.4(6) . . . . ?
C8 C7 N2 C6 -82.3(7) . . . . ?
C8 C7 N2 Y1 41.7(7) . . . . ?
C22 C21 N3 C8 -70.3(7) . . . . ?
C22 C21 N3 C9 171.2(6) . . . . ?
C22 C21 N3 Y1 51.7(6) . . . . ?
C7 C8 N3 C21 155.8(6) . . . . ?
C7 C8 N3 C9 -84.8(7) . . . . ?
C7 C8 N3 Y1 40.2(7) . . . . ?
C10 C9 N3 C21 -72.5(8) . . . . ?
C10 C9 N3 C8 169.8(6) . . . . ?
C10 C9 N3 Y1 42.9(7) . . . . ?
C11 C10 N4 C14 0.8(11) . . . . ?
C9 C10 N4 C14 -177.1(7) . . . . ?
C11 C10 N4 Y1 -173.0(5) . . . . ?
C9 C10 N4 Y1 9.1(9) . . . . ?
C13 C14 N4 C10 0.8(11) . . . . ?
C15 C14 N4 C10 -176.3(7) . . . . ?
C13 C14 N4 Y1 174.6(6) . . . . ?
C15 C14 N4 Y1 -2.5(10) . . . . ?
C14 C15 N5 C23 -77.2(8) . . . . ?
C14 C15 N5 C16 164.3(7) . . . . ?
C14 C15 N5 Y1 38.0(8) . . . . ?
C24 C23 N5 C15 168.3(6) . . . . ?
C24 C23 N5 C16 -72.1(7) . . . . ?
C24 C23 N5 Y1 48.4(6) . . . . ?
C17 C16 N5 C15 -82.8(8) . . . . ?
C17 C16 N5 C23 157.4(6) . . . . ?
C17 C16 N5 Y1 42.6(7) . . . . ?
C16 C17 N6 C18 -84.2(8) . . . . ?
C16 C17 N6 C25 156.0(6) . . . . ?
C16 C17 N6 Y1 41.3(7) . . . . ?
C1 C18 N6 C17 167.8(7) . . . . ?
C1 C18 N6 C25 -74.3(8) . . . . ?
C1 C18 N6 Y1 41.1(8) . . . . ?
C26 C25 N6 C17 -72.8(7) . . . . ?
C26 C25 N6 C18 168.7(5) . . . . ?
C26 C25 N6 Y1 48.4(6) . . . . ?
C30 C31 N11 C27 3.1(11) . . . . ?
C32 C31 N11 C27 -175.7(7) . . . . ?
C30 C31 N11 Y2 -174.7(5) . . . . ?
C32 C31 N11 Y2 6.4(9) . . . . ?
C28 C27 N11 C31 -0.5(11) . . . . ?
C35 C27 N11 C31 -176.3(7) . . . . ?
C28 C27 N11 Y2 177.3(6) . . . . ?
C35 C27 N11 Y2 1.5(9) . . . . ?
C31 C32 N12 C36 -72.3(7) . . . . ?
C31 C32 N12 C33 170.2(6) . . . . ?
C31 C32 N12 Y2 43.7(7) . . . . ?
C37 C36 N12 C32 170.4(5) . . . . ?
C37 C36 N12 C33 -71.1(7) . . . . ?
C37 C36 N12 Y2 50.8(6) . . . . ?
C34 C33 N12 C32 -83.5(7) 2_756 . . . ?
C34 C33 N12 C36 156.9(6) 2_756 . . . ?
C34 C33 N12 Y2 41.0(7) 2_756 . . . ?
C39 C38 N13 C35 170.5(5) . . . . ?
C39 C38 N13 C34 -71.0(7) . . . . ?
C39 C38 N13 Y2 50.3(5) . . . . ?
C27 C35 N13 C38 -75.6(7) . . . . ?
C27 C35 N13 C34 166.0(6) . . . . ?
C27 C35 N13 Y2 39.4(7) . . . . ?
C33 C34 N13 C38 154.9(6) 2_756 . . . ?
C33 C34 N13 C35 -85.3(7) 2_756 . . . ?
C33 C34 N13 Y2 40.3(7) 2_756 . . . ?
C43 C44 N16 C40 2.8(11) . . . . ?
C45 C44 N16 C40 -175.3(7) . . . . ?
C43 C44 N16 Y3 -170.7(6) . . . . ?
C45 C44 N16 Y3 11.2(9) . . . . ?
C41 C40 N16 C44 0.5(12) . . . . ?
C48 C40 N16 C44 -174.6(7) 2_757 . . . ?
C41 C40 N16 Y3 174.0(6) . . . . ?
C48 C40 N16 Y3 -1.1(10) 2_757 . . . ?
C44 C45 N17 C49 -72.9(7) . . . . ?
C44 C45 N17 C46 170.4(6) . . . . ?
C44 C45 N17 Y3 43.1(7) . . . . ?
C50 C49 N17 C45 169.9(6) 2_757 . . . ?
C50 C49 N17 C46 -72.2(7) 2_757 . . . ?
C50 C49 N17 Y3 49.5(6) 2_757 . . . ?
C47 C46 N17 C45 -85.7(7) . . . . ?
C47 C46 N17 C49 155.4(6) . . . . ?
C47 C46 N17 Y3 40.1(7) . . . . ?
C40 C48 N18 C51 -77.5(8) 2_757 . . . ?
C40 C48 N18 C47 164.2(7) 2_757 . . . ?
C40 C48 N18 Y3 38.2(8) 2_757 . . . ?
C52 C51 N18 C48 171.9(6) . . . . ?
C52 C51 N18 C47 -69.4(7) . . . . ?
C52 C51 N18 Y3 51.1(6) . . . . ?
C46 C47 N18 C48 -83.6(7) . . . . ?
C46 C47 N18 C51 156.3(6) . . . . ?
C46 C47 N18 Y3 41.8(7) . . . . ?
N7 C20 O1 Y1 157.5(5) . . . . ?
C19 C20 O1 Y1 -21.7(7) . . . . ?
N8 C22 O2 Y1 160.9(6) . . . . ?
C21 C22 O2 Y1 -19.5(9) . . . . ?
N9 C24 O3 Y1 154.6(6) . . . . ?
C23 C24 O3 Y1 -23.2(8) . . . . ?
N10 C26 O4 Y1 155.6(6) . . . . ?
C25 C26 O4 Y1 -22.8(9) . . . . ?
N14 C37 O5 Y2 162.7(5) . . . . ?
C36 C37 O5 Y2 -19.2(8) . . . . ?
N15 C39 O6 Y2 158.3(6) . . . . ?
C38 C39 O6 Y2 -21.6(8) . . . . ?
N19 C50 O7 Y3 160.5(6) . . . . ?
C49 C50 O7 Y3 -19.3(9) 2_757 . . . ?
N20 C52 O8 Y3 163.3(6) . . . . ?
C51 C52 O8 Y3 -17.9(8) . . . . ?

_refine_diff_density_max         2.123
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.097



####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1886848'
loop_
_audit_author_name
_audit_author_address
'Laura Valencia Matarranz'
;Universidade de Vigo
Spain
;
_audit_update_record             
;
2018-12-21 deposited with the CCDC.	2020-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H38 Eu N10 O4'
_chemical_formula_weight         706.62

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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   24.258(13)
_cell_length_b                   12.124(7)
_cell_length_c                   17.312(9)
_cell_angle_alpha                90
_cell_angle_beta                 133.831(4)
_cell_angle_gamma                90
_cell_volume                     3673(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4586
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      25.96

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             1436
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.748
_shelx_estimated_absorpt_T_min   0.527
_shelx_estimated_absorpt_T_max   0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4099
_exptl_absorpt_correction_T_max  0.6464
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12482
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.631
_diffrn_reflns_theta_max         26.480
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             7266
_reflns_number_gt                6193
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.849
_reflns_Friedel_fraction_max     0.922
_reflns_Friedel_fraction_full    0.949

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1728P)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_abs_structure_details 
;
 Flack x determined using 2386 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.10(3)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         7266
_refine_ls_number_parameters     371
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0834
_refine_ls_wR_factor_ref         0.2291
_refine_ls_wR_factor_gt          0.2191
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.006
_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 0.5000 0.23669(2) 0.5000 0.0372(3) Uani 1 2 d S T P . .
Eu2 Eu 0.5000 0.48688(17) 0.0000 0.0628(4) Uani 1 2 d S T P . .
C1 C 0.6039(15) 0.2202(16) 0.7732(18) 0.065(6) Uani 1 1 d . . . . .
C2 C 0.6650(16) 0.223(3) 0.881(3) 0.101(10) Uani 1 1 d . . . . .
H2 H 0.6577 0.2149 0.9270 0.121 Uiso 1 1 calc R U . . .
C3 C 0.7394(15) 0.239(3) 0.924(2) 0.083(6) Uani 1 1 d . . . . .
H3 H 0.7806 0.2460 0.9971 0.099 Uiso 1 1 calc R U . . .
C4 C 0.7504(14) 0.243(3) 0.860(2) 0.095(8) Uani 1 1 d . . . . .
H4 H 0.7991 0.2402 0.8859 0.114 Uiso 1 1 calc R U . . .
C5 C 0.6842(14) 0.252(2) 0.7493(17) 0.082(7) Uani 1 1 d . U . . .
C6 C 0.699(2) 0.266(5) 0.671(2) 0.15(3) Uani 1 1 d . . . . .
H6A H 0.7424 0.3128 0.7037 0.185 Uiso 1 1 calc R U . . .
H6B H 0.7073 0.1947 0.6553 0.185 Uiso 1 1 calc R U . . .
C7 C 0.3688(15) 0.319(2) 0.519(2) 0.082(7) Uani 1 1 d . U . . .
H7A H 0.4099 0.3645 0.5797 0.098 Uiso 1 1 calc R U . . .
H7B H 0.3203 0.3460 0.4920 0.098 Uiso 1 1 calc R U . . .
C8 C 0.3800(16) 0.206(2) 0.547(3) 0.096(9) Uani 1 1 d . U . . .
H8A H 0.3437 0.1625 0.4817 0.115 Uiso 1 1 calc R U . . .
H8B H 0.3703 0.1924 0.5915 0.115 Uiso 1 1 calc R U . . .
C9 C 0.5264(15) 0.217(2) 0.7248(17) 0.074(8) Uani 1 1 d . U . . .
H9A H 0.5098 0.2919 0.7196 0.089 Uiso 1 1 calc R U . . .
H9B H 0.5245 0.1759 0.7709 0.089 Uiso 1 1 calc R U . . .
C10 C 0.627(2) 0.436(3) 0.588(3) 0.130(16) Uani 1 1 d . . . . .
H10A H 0.6212 0.4504 0.6367 0.155 Uiso 1 1 calc R U . . .
H10B H 0.6729 0.4728 0.6135 0.155 Uiso 1 1 calc R U . . .
C11 C 0.565(2) 0.466(3) 0.487(2) 0.113(14) Uani 1 1 d . . . . .
C12 C 0.479(2) 0.042(3) 0.615(3) 0.120(13) Uani 1 1 d . . . . .
H12A H 0.4587 0.0080 0.6419 0.144 Uiso 1 1 calc R U . . .
H12B H 0.5332 0.0238 0.6651 0.144 Uiso 1 1 calc R U . . .
C13 C 0.4385(19) -0.007(3) 0.505(2) 0.121(15) Uani 1 1 d . . . . .
C14 C 0.3301(12) 0.469(2) -0.0563(19) 0.071(6) Uani 1 1 d . . . . .
C15 C 0.2834(16) 0.4718(17) -0.040(2) 0.075(6) Uani 1 1 d . . . . .
H15 H 0.2310 0.4626 -0.0970 0.090 Uiso 1 1 calc R U . . .
C16 C 0.3110(16) 0.487(2) 0.056(2) 0.084(6) Uani 1 1 d . . . . .
H16 H 0.2768 0.4877 0.0636 0.101 Uiso 1 1 calc R U . . .
C17 C 0.3892(14) 0.502(2) 0.1482(19) 0.079(6) Uani 1 1 d . . . . .
H17 H 0.4093 0.5080 0.2173 0.095 Uiso 1 1 calc R U . . .
C18 C 0.4325(16) 0.5068(14) 0.122(2) 0.075(7) Uani 1 1 d . . . . .
C19 C 0.5195(16) 0.525(3) 0.220(3) 0.094(10) Uani 1 1 d . . . . .
H19A H 0.5267 0.5766 0.2685 0.113 Uiso 1 1 calc R U . . .
H19B H 0.5425 0.4552 0.2571 0.113 Uiso 1 1 calc R U . . .
C20 C 0.6422(18) 0.551(3) 0.281(2) 0.105(10) Uani 1 1 d . . . . .
H20A H 0.6567 0.5624 0.3487 0.126 Uiso 1 1 calc R U . . .
H20B H 0.6684 0.6052 0.2753 0.126 Uiso 1 1 calc R U . . .
C21 C 0.3332(17) 0.430(3) -0.279(2) 0.106(10) Uani 1 1 d . . . . .
H21A H 0.2782 0.4209 -0.3360 0.127 Uiso 1 1 calc R U . . .
H21B H 0.3576 0.3747 -0.2873 0.127 Uiso 1 1 calc R U . . .
C22 C 0.3038(10) 0.4677(19) -0.164(2) 0.087(9) Uani 1 1 d . . . . .
H22A H 0.2935 0.5430 -0.1897 0.105 Uiso 1 1 calc R U . . .
H22B H 0.2560 0.4275 -0.2128 0.105 Uiso 1 1 calc R U . . .
C23 C 0.542(2) 0.685(3) 0.171(4) 0.121(11) Uani 1 1 d . U . . .
H23A H 0.5665 0.7215 0.2375 0.145 Uiso 1 1 calc R U . . .
H23B H 0.4876 0.6975 0.1213 0.145 Uiso 1 1 calc R U . . .
C24 C 0.5715(16) 0.732(4) 0.126(2) 0.095(9) Uani 1 1 d . . . . .
C25 C 0.3657(16) 0.293(3) -0.153(2) 0.095(8) Uani 1 1 d . . . . .
H25A H 0.3684 0.2732 -0.0962 0.114 Uiso 1 1 calc R U . . .
H25B H 0.3211 0.2577 -0.2186 0.114 Uiso 1 1 calc R U . . .
C26 C 0.4330(15) 0.2577(14) -0.1266(19) 0.065(6) Uani 1 1 d . U . . .
N1 N 0.6140(9) 0.238(2) 0.7063(12) 0.062(4) Uani 1 1 d . . . . .
N2 N 0.6301(13) 0.316(3) 0.5745(19) 0.101(8) Uani 1 1 d . . . . .
N3 N 0.4702(13) 0.165(2) 0.6121(18) 0.086(6) Uani 1 1 d . . . . .
N4 N 0.577(2) 0.567(2) 0.477(3) 0.129(11) Uani 1 1 d . . . . .
H4A H 0.5409 0.6048 0.4214 0.154 Uiso 1 1 calc R U . . .
H4B H 0.6217 0.5959 0.5259 0.154 Uiso 1 1 calc R U . . .
N5 N 0.432(2) -0.119(3) 0.493(3) 0.146(14) Uani 1 1 d . . . . .
H5A H 0.4173 -0.1477 0.4354 0.176 Uiso 1 1 calc R U . . .
H5B H 0.4431 -0.1602 0.5420 0.176 Uiso 1 1 calc R U . . .
N6 N 0.4072(10) 0.4927(16) 0.0273(16) 0.070(4) Uani 1 1 d . . . . .
N7 N 0.5573(12) 0.5645(17) 0.1902(15) 0.072(5) Uani 1 1 d . U . . .
N8 N 0.3593(12) 0.4165(17) -0.1675(14) 0.073(5) Uani 1 1 d . . . . .
N9 N 0.5920(17) 0.830(3) 0.145(2) 0.109(8) Uani 1 1 d . U . . .
H9C H 0.6134 0.8574 0.1248 0.131 Uiso 1 1 calc R U . . .
H9D H 0.5847 0.8713 0.1773 0.131 Uiso 1 1 calc R U . . .
N10 N 0.4322(18) 0.146(3) -0.145(2) 0.111(8) Uani 1 1 d . U . . .
H10C H 0.4709 0.1158 -0.1299 0.134 Uiso 1 1 calc R U . . .
H10D H 0.3930 0.1061 -0.1714 0.134 Uiso 1 1 calc R U . . .
O1 O 0.4231(10) 0.0610(13) 0.4340(13) 0.066(4) Uani 1 1 d . . . . .
O2 O 0.5048(11) 0.4096(12) 0.4249(13) 0.075(5) Uani 1 1 d . . . . .
O3 O 0.5783(10) 0.6595(18) 0.0773(17) 0.086(5) Uani 1 1 d . . . . .
O4 O 0.4849(10) 0.3123(19) -0.0912(13) 0.080(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O2 2.511(15) . ?
Eu1 O2 2.511(15) 2_656 ?
Eu1 O1 2.524(16) 2_656 ?
Eu1 O1 2.524(16) . ?
Eu1 N1 2.593(15) 2_656 ?
Eu1 N1 2.593(15) . ?
Eu1 N2 2.63(2) 2_656 ?
Eu1 N2 2.63(2) . ?
Eu1 N3 2.645(19) . ?
Eu1 N3 2.645(19) 2_656 ?
Eu2 O4 2.51(2) 2_655 ?
Eu2 O4 2.51(2) . ?
Eu2 O3 2.50(2) 2_655 ?
Eu2 O3 2.50(2) . ?
Eu2 N6 2.602(18) 2_655 ?
Eu2 N6 2.602(18) . ?
Eu2 N8 2.660(19) . ?
Eu2 N8 2.660(19) 2_655 ?
Eu2 N7 2.706(19) 2_655 ?
Eu2 N7 2.706(19) . ?
Eu2 C26 3.198(18) . ?
Eu2 C26 3.198(18) 2_655 ?
C1 N1 1.36(3) . ?
C1 C2 1.36(4) . ?
C1 C9 1.43(4) . ?
C2 C3 1.41(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.30(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.41(3) . ?
C4 H4 0.9300 . ?
C5 N1 1.31(3) . ?
C5 C6 1.63(4) . ?
C6 N2 1.44(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.42(4) . ?
C7 N2 1.65(4) 2_656 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N3 1.70(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N3 1.55(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.35(5) . ?
C10 N2 1.48(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 O2 1.26(3) . ?
C11 N4 1.30(4) . ?
C12 N3 1.50(4) . ?
C12 C13 1.54(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 O1 1.30(3) . ?
C13 N5 1.36(5) . ?
C14 C15 1.35(3) . ?
C14 N6 1.39(3) . ?
C14 C22 1.49(4) . ?
C15 C16 1.29(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.41(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.40(3) . ?
C17 H17 0.9300 . ?
C18 N6 1.30(3) . ?
C18 C19 1.55(4) . ?
C19 N7 1.41(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N7 1.50(4) . ?
C20 C21 1.60(5) 2_655 ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N8 1.56(3) . ?
C21 C20 1.60(5) 2_655 ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 N8 1.52(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 N7 1.48(5) . ?
C23 C24 1.49(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N9 1.25(5) . ?
C24 O3 1.30(4) . ?
C25 C26 1.42(4) . ?
C25 N8 1.51(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 O4 1.15(3) . ?
C26 N10 1.39(4) . ?
N2 C7 1.65(4) 2_656 ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N9 H9C 0.8600 . ?
N9 H9D 0.8600 . ?
N10 H10C 0.8600 . ?
N10 H10D 0.8600 . ?

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
O2 Eu1 O2 66.8(7) . 2_656 ?
O2 Eu1 O1 130.9(6) . 2_656 ?
O2 Eu1 O1 139.0(5) 2_656 2_656 ?
O2 Eu1 O1 139.0(5) . . ?
O2 Eu1 O1 130.9(6) 2_656 . ?
O1 Eu1 O1 64.9(8) 2_656 . ?
O2 Eu1 N1 70.6(6) . 2_656 ?
O2 Eu1 N1 108.6(7) 2_656 2_656 ?
O1 Eu1 N1 112.3(6) 2_656 2_656 ?
O1 Eu1 N1 68.5(6) . 2_656 ?
O2 Eu1 N1 108.6(7) . . ?
O2 Eu1 N1 70.6(6) 2_656 . ?
O1 Eu1 N1 68.5(6) 2_656 . ?
O1 Eu1 N1 112.3(6) . . ?
N1 Eu1 N1 179.1(11) 2_656 . ?
O2 Eu1 N2 85.0(9) . 2_656 ?
O2 Eu1 N2 58.6(8) 2_656 2_656 ?
O1 Eu1 N2 142.2(9) 2_656 2_656 ?
O1 Eu1 N2 79.9(8) . 2_656 ?
N1 Eu1 N2 63.1(7) 2_656 2_656 ?
N1 Eu1 N2 116.5(6) . 2_656 ?
O2 Eu1 N2 58.6(8) . . ?
O2 Eu1 N2 85.0(9) 2_656 . ?
O1 Eu1 N2 79.9(8) 2_656 . ?
O1 Eu1 N2 142.2(8) . . ?
N1 Eu1 N2 116.5(7) 2_656 . ?
N1 Eu1 N2 63.1(7) . . ?
N2 Eu1 N2 137.3(15) 2_656 . ?
O2 Eu1 N3 142.2(7) . . ?
O2 Eu1 N3 76.2(7) 2_656 . ?
O1 Eu1 N3 83.1(7) 2_656 . ?
O1 Eu1 N3 64.0(7) . . ?
N1 Eu1 N3 116.1(6) 2_656 . ?
N1 Eu1 N3 64.2(7) . . ?
N2 Eu1 N3 68.6(8) 2_656 . ?
N2 Eu1 N3 127.3(7) . . ?
O2 Eu1 N3 76.2(7) . 2_656 ?
O2 Eu1 N3 142.2(7) 2_656 2_656 ?
O1 Eu1 N3 64.0(7) 2_656 2_656 ?
O1 Eu1 N3 83.1(7) . 2_656 ?
N1 Eu1 N3 64.2(7) 2_656 2_656 ?
N1 Eu1 N3 116.1(6) . 2_656 ?
N2 Eu1 N3 127.3(7) 2_656 2_656 ?
N2 Eu1 N3 68.6(8) . 2_656 ?
N3 Eu1 N3 141.4(12) . 2_656 ?
O4 Eu2 O4 65.1(9) 2_655 . ?
O4 Eu2 O3 140.1(7) 2_655 2_655 ?
O4 Eu2 O3 130.0(6) . 2_655 ?
O4 Eu2 O3 130.0(6) 2_655 . ?
O4 Eu2 O3 140.1(7) . . ?
O3 Eu2 O3 66.4(9) 2_655 . ?
O4 Eu2 N6 111.7(6) 2_655 2_655 ?
O4 Eu2 N6 71.1(6) . 2_655 ?
O3 Eu2 N6 108.2(7) 2_655 2_655 ?
O3 Eu2 N6 69.0(7) . 2_655 ?
O4 Eu2 N6 71.1(6) 2_655 . ?
O4 Eu2 N6 111.7(6) . . ?
O3 Eu2 N6 69.0(7) 2_655 . ?
O3 Eu2 N6 108.2(7) . . ?
N6 Eu2 N6 176.9(9) 2_655 . ?
O4 Eu2 N8 86.2(6) 2_655 . ?
O4 Eu2 N8 61.7(6) . . ?
O3 Eu2 N8 76.1(6) 2_655 . ?
O3 Eu2 N8 141.0(7) . . ?
N6 Eu2 N8 115.4(6) 2_655 . ?
N6 Eu2 N8 65.7(6) . . ?
O4 Eu2 N8 61.7(6) 2_655 2_655 ?
O4 Eu2 N8 86.2(6) . 2_655 ?
O3 Eu2 N8 141.0(7) 2_655 2_655 ?
O3 Eu2 N8 76.1(6) . 2_655 ?
N6 Eu2 N8 65.7(6) 2_655 2_655 ?
N6 Eu2 N8 115.4(6) . 2_655 ?
N8 Eu2 N8 142.6(9) . 2_655 ?
O4 Eu2 N7 141.9(6) 2_655 2_655 ?
O4 Eu2 N7 78.4(6) . 2_655 ?
O3 Eu2 N7 59.9(7) 2_655 2_655 ?
O3 Eu2 N7 85.4(7) . 2_655 ?
N6 Eu2 N7 63.2(6) 2_655 2_655 ?
N6 Eu2 N7 115.6(6) . 2_655 ?
N8 Eu2 N7 66.1(6) . 2_655 ?
N8 Eu2 N7 128.9(6) 2_655 2_655 ?
O4 Eu2 N7 78.4(6) 2_655 . ?
O4 Eu2 N7 141.9(6) . . ?
O3 Eu2 N7 85.4(7) 2_655 . ?
O3 Eu2 N7 59.9(7) . . ?
N6 Eu2 N7 115.6(6) 2_655 . ?
N6 Eu2 N7 63.2(6) . . ?
N8 Eu2 N7 128.9(6) . . ?
N8 Eu2 N7 66.1(6) 2_655 . ?
N7 Eu2 N7 139.3(8) 2_655 . ?
O4 Eu2 C26 58.8(6) 2_655 . ?
O4 Eu2 C26 18.8(6) . . ?
O3 Eu2 C26 121.5(6) 2_655 . ?
O3 Eu2 C26 158.5(7) . . ?
N6 Eu2 C26 89.5(6) 2_655 . ?
N6 Eu2 C26 93.2(7) . . ?
N8 Eu2 C26 46.8(6) . . ?
N8 Eu2 C26 97.3(6) 2_655 . ?
N7 Eu2 C26 83.1(6) 2_655 . ?
N7 Eu2 C26 136.5(6) . . ?
O4 Eu2 C26 18.8(6) 2_655 2_655 ?
O4 Eu2 C26 58.8(6) . 2_655 ?
O3 Eu2 C26 158.5(7) 2_655 2_655 ?
O3 Eu2 C26 121.5(6) . 2_655 ?
N6 Eu2 C26 93.2(7) 2_655 2_655 ?
N6 Eu2 C26 89.5(6) . 2_655 ?
N8 Eu2 C26 97.3(6) . 2_655 ?
N8 Eu2 C26 46.8(6) 2_655 2_655 ?
N7 Eu2 C26 136.5(6) 2_655 2_655 ?
N7 Eu2 C26 83.1(6) . 2_655 ?
C26 Eu2 C26 59.4(8) . 2_655 ?
N1 C1 C2 120(2) . . ?
N1 C1 C9 116.3(18) . . ?
C2 C1 C9 123(2) . . ?
C1 C2 C3 120(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 116(2) . . ?
C3 C4 H4 121.8 . . ?
C5 C4 H4 121.8 . . ?
N1 C5 C4 125(3) . . ?
N1 C5 C6 119(2) . . ?
C4 C5 C6 116(2) . . ?
N2 C6 C5 106(3) . . ?
N2 C6 H6A 110.6 . . ?
C5 C6 H6A 110.6 . . ?
N2 C6 H6B 110.6 . . ?
C5 C6 H6B 110.6 . . ?
H6A C6 H6B 108.7 . . ?
C8 C7 N2 100(2) . 2_656 ?
C8 C7 H7A 111.8 . . ?
N2 C7 H7A 111.8 2_656 . ?
C8 C7 H7B 111.8 . . ?
N2 C7 H7B 111.8 2_656 . ?
H7A C7 H7B 109.6 . . ?
C7 C8 N3 112(2) . . ?
C7 C8 H8A 109.3 . . ?
N3 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
N3 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C1 C9 N3 113.7(18) . . ?
C1 C9 H9A 108.8 . . ?
N3 C9 H9A 108.8 . . ?
C1 C9 H9B 108.8 . . ?
N3 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C11 C10 N2 101(3) . . ?
C11 C10 H10A 111.6 . . ?
N2 C10 H10A 111.6 . . ?
C11 C10 H10B 111.6 . . ?
N2 C10 H10B 111.6 . . ?
H10A C10 H10B 109.4 . . ?
O2 C11 C10 124(2) . . ?
O2 C11 N4 129(3) . . ?
C10 C11 N4 106(3) . . ?
N3 C12 C13 113(3) . . ?
N3 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
N3 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
O1 C13 N5 124(4) . . ?
O1 C13 C12 116(3) . . ?
N5 C13 C12 119(3) . . ?
C15 C14 N6 120(2) . . ?
C15 C14 C22 125(2) . . ?
N6 C14 C22 113.9(17) . . ?
C16 C15 C14 120(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 125(3) . . ?
C15 C16 H16 117.7 . . ?
C17 C16 H16 117.7 . . ?
C16 C17 C18 111(2) . . ?
C16 C17 H17 124.6 . . ?
C18 C17 H17 124.6 . . ?
N6 C18 C17 126(3) . . ?
N6 C18 C19 119(2) . . ?
C17 C18 C19 114(2) . . ?
N7 C19 C18 113(2) . . ?
N7 C19 H19A 109.0 . . ?
C18 C19 H19A 109.0 . . ?
N7 C19 H19B 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
N7 C20 C21 110(3) . 2_655 ?
N7 C20 H20A 109.7 . . ?
C21 C20 H20A 109.7 2_655 . ?
N7 C20 H20B 109.7 . . ?
C21 C20 H20B 109.7 2_655 . ?
H20A C20 H20B 108.2 . . ?
N8 C21 C20 107(2) . 2_655 ?
N8 C21 H21A 110.4 . . ?
C20 C21 H21A 110.4 2_655 . ?
N8 C21 H21B 110.4 . . ?
C20 C21 H21B 110.4 2_655 . ?
H21A C21 H21B 108.6 . . ?
C14 C22 N8 115.6(17) . . ?
C14 C22 H22A 108.4 . . ?
N8 C22 H22A 108.4 . . ?
C14 C22 H22B 108.4 . . ?
N8 C22 H22B 108.4 . . ?
H22A C22 H22B 107.5 . . ?
N7 C23 C24 111(3) . . ?
N7 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
N7 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
N9 C24 O3 128(3) . . ?
N9 C24 C23 119(3) . . ?
O3 C24 C23 114(3) . . ?
C26 C25 N8 108(2) . . ?
C26 C25 H25A 110.0 . . ?
N8 C25 H25A 110.0 . . ?
C26 C25 H25B 110.0 . . ?
N8 C25 H25B 110.0 . . ?
H25A C25 H25B 108.4 . . ?
O4 C26 N10 121(3) . . ?
O4 C26 C25 126(2) . . ?
N10 C26 C25 113(2) . . ?
O4 C26 Eu2 44.6(12) . . ?
N10 C26 Eu2 157.6(19) . . ?
C25 C26 Eu2 83.3(14) . . ?
C5 N1 C1 117.7(19) . . ?
C5 N1 Eu1 120.6(15) . . ?
C1 N1 Eu1 121.6(14) . . ?
C10 N2 C6 112(3) . . ?
C10 N2 C7 99(2) . 2_656 ?
C6 N2 C7 111(2) . 2_656 ?
C10 N2 Eu1 105(2) . . ?
C6 N2 Eu1 117(2) . . ?
C7 N2 Eu1 111.2(14) 2_656 . ?
C12 N3 C9 113(2) . . ?
C12 N3 C8 114(2) . . ?
C9 N3 C8 109(2) . . ?
C12 N3 Eu1 104.5(18) . . ?
C9 N3 Eu1 109.8(14) . . ?
C8 N3 Eu1 107.0(14) . . ?
C11 N4 H4A 120.0 . . ?
C11 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C13 N5 H5A 120.0 . . ?
C13 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C18 N6 C14 117.3(19) . . ?
C18 N6 Eu2 121.2(16) . . ?
C14 N6 Eu2 121.1(15) . . ?
C19 N7 C23 108(2) . . ?
C19 N7 C20 110(2) . . ?
C23 N7 C20 107(3) . . ?
C19 N7 Eu2 114.0(16) . . ?
C23 N7 Eu2 103.1(19) . . ?
C20 N7 Eu2 114.4(17) . . ?
C25 N8 C21 102(2) . . ?
C25 N8 C22 113(2) . . ?
C21 N8 C22 113(2) . . ?
C25 N8 Eu2 103.4(14) . . ?
C21 N8 Eu2 115.5(16) . . ?
C22 N8 Eu2 109.1(14) . . ?
C24 N9 H9C 120.0 . . ?
C24 N9 H9D 120.0 . . ?
H9C N9 H9D 120.0 . . ?
C26 N10 H10C 120.0 . . ?
C26 N10 H10D 120.0 . . ?
H10C N10 H10D 120.0 . . ?
C13 O1 Eu1 118.0(15) . . ?
C11 O2 Eu1 116.9(15) . . ?
C24 O3 Eu2 121.3(17) . . ?
C26 O4 Eu2 116.6(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -4(4) . . . . ?
C9 C1 C2 C3 -173(3) . . . . ?
C1 C2 C3 C4 -5(5) . . . . ?
C2 C3 C4 C5 11(6) . . . . ?
C3 C4 C5 N1 -11(5) . . . . ?
C3 C4 C5 C6 176(4) . . . . ?
N1 C5 C6 N2 29(5) . . . . ?
C4 C5 C6 N2 -158(3) . . . . ?
N2 C7 C8 N3 71(3) 2_656 . . . ?
N1 C1 C9 N3 36(3) . . . . ?
C2 C1 C9 N3 -155(2) . . . . ?
N2 C10 C11 O2 40(5) . . . . ?
N2 C10 C11 N4 -149(3) . . . . ?
N3 C12 C13 O1 20(5) . . . . ?
N3 C12 C13 N5 -170(3) . . . . ?
N6 C14 C15 C16 -6(4) . . . . ?
C22 C14 C15 C16 -171(2) . . . . ?
C14 C15 C16 C17 0(4) . . . . ?
C15 C16 C17 C18 4(4) . . . . ?
C16 C17 C18 N6 -4(3) . . . . ?
C16 C17 C18 C19 179(2) . . . . ?
N6 C18 C19 N7 23(3) . . . . ?
C17 C18 C19 N7 -160(2) . . . . ?
C15 C14 C22 N8 -155(2) . . . . ?
N6 C14 C22 N8 39(3) . . . . ?
N7 C23 C24 N9 -151(3) . . . . ?
N7 C23 C24 O3 23(4) . . . . ?
N8 C25 C26 O4 21(4) . . . . ?
N8 C25 C26 N10 -161(2) . . . . ?
N8 C25 C26 Eu2 35.5(18) . . . . ?
C4 C5 N1 C1 3(4) . . . . ?
C6 C5 N1 C1 176(3) . . . . ?
C4 C5 N1 Eu1 -173(3) . . . . ?
C6 C5 N1 Eu1 -1(4) . . . . ?
C2 C1 N1 C5 4(4) . . . . ?
C9 C1 N1 C5 174(2) . . . . ?
C2 C1 N1 Eu1 -179(2) . . . . ?
C9 C1 N1 Eu1 -9(3) . . . . ?
C11 C10 N2 C6 173(3) . . . . ?
C11 C10 N2 C7 56(3) . . . 2_656 ?
C11 C10 N2 Eu1 -60(3) . . . . ?
C5 C6 N2 C10 78(4) . . . . ?
C5 C6 N2 C7 -172(2) . . . 2_656 ?
C5 C6 N2 Eu1 -43(4) . . . . ?
C13 C12 N3 C9 -166(3) . . . . ?
C13 C12 N3 C8 70(3) . . . . ?
C13 C12 N3 Eu1 -47(3) . . . . ?
C1 C9 N3 C12 73(3) . . . . ?
C1 C9 N3 C8 -160(2) . . . . ?
C1 C9 N3 Eu1 -43(2) . . . . ?
C7 C8 N3 C12 -164(3) . . . . ?
C7 C8 N3 C9 70(3) . . . . ?
C7 C8 N3 Eu1 -49(3) . . . . ?
C17 C18 N6 C14 -1(3) . . . . ?
C19 C18 N6 C14 176(2) . . . . ?
C17 C18 N6 Eu2 -174.1(17) . . . . ?
C19 C18 N6 Eu2 2(3) . . . . ?
C15 C14 N6 C18 6(3) . . . . ?
C22 C14 N6 C18 173(2) . . . . ?
C15 C14 N6 Eu2 179.3(17) . . . . ?
C22 C14 N6 Eu2 -14(3) . . . . ?
C18 C19 N7 C23 79(3) . . . . ?
C18 C19 N7 C20 -165(2) . . . . ?
C18 C19 N7 Eu2 -34(3) . . . . ?
C24 C23 N7 C19 -173(3) . . . . ?
C24 C23 N7 C20 69(3) . . . . ?
C24 C23 N7 Eu2 -52(3) . . . . ?
C21 C20 N7 C19 85(3) 2_655 . . . ?
C21 C20 N7 C23 -158(2) 2_655 . . . ?
C21 C20 N7 Eu2 -45(3) 2_655 . . . ?
C26 C25 N8 C21 75(3) . . . . ?
C26 C25 N8 C22 -163(2) . . . . ?
C26 C25 N8 Eu2 -46(2) . . . . ?
C20 C21 N8 C25 -157(2) 2_655 . . . ?
C20 C21 N8 C22 82(3) 2_655 . . . ?
C20 C21 N8 Eu2 -45(3) 2_655 . . . ?
C14 C22 N8 C25 71(3) . . . . ?
C14 C22 N8 C21 -173(2) . . . . ?
C14 C22 N8 Eu2 -43(2) . . . . ?
N5 C13 O1 Eu1 -147(3) . . . . ?
C12 C13 O1 Eu1 22(5) . . . . ?
C10 C11 O2 Eu1 3(5) . . . . ?
N4 C11 O2 Eu1 -165(4) . . . . ?
N9 C24 O3 Eu2 -161(3) . . . . ?
C23 C24 O3 Eu2 25(4) . . . . ?
N10 C26 O4 Eu2 -157.6(19) . . . . ?
C25 C26 O4 Eu2 21(3) . . . . ?

_refine_diff_density_max         5.499
_refine_diff_density_min         -2.729
_refine_diff_density_rms         0.205



# SQUEEZE RESULTS (Version =  41016)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.402 -0.011 0.012 1376 458 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

