# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1812555'
_audit_update_record             
;
2018-04-30 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;
_audit_creation_date             2018-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C56 H54 N8 O12 Y2, 2(C H4 O)'
_chemical_formula_sum            'C58 H62 N8 O14 Y2'
_chemical_formula_weight         1272.97
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.4207(11)
_cell_length_b                   24.123(4)
_cell_length_c                   13.7254(15)
_cell_angle_alpha                90
_cell_angle_beta                 109.606(6)
_cell_angle_gamma                90
_cell_volume                     2938.3(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6401
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_shelx_estimated_absorpt_T_max   0.764
_shelx_estimated_absorpt_T_min   0.686
_exptl_absorpt_coefficient_mu    2.036
_exptl_absorpt_correction_T_max  0.7636
_exptl_absorpt_correction_T_min  0.6862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0875
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29837
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.621
_diffrn_reflns_theta_min         3.151
_diffrn_ambient_temperature      133.15
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku Xtalab P200'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_full    0.936
_reflns_Friedel_fraction_max     0.896
_reflns_number_gt                9664
_reflns_number_total             12771
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 
;
 Flack x determined using 3511 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.259(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         12771
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1055
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C4(H4), C5(H5), C7(H7), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C28(H28),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
 C38(H38), C39(H39), C40(H40), C43(H43), C46(H46), C47(H47), C48(H48), C49(H49),
  C50(H50), C51(H51), C54(H54)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C52(H52A,H52B,H52C), C53(H53A,H53B,
 H53C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,
 H58B,H58C)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6), O13(H13A), O14(H14A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.51891(6) 0.55999(2) 0.86753(4) 0.02175(15) Uani 1 1 d . . . . .
Y2 Y 0.46096(7) 0.44543(2) 0.65067(4) 0.02237(15) Uani 1 1 d . . . . .
O1 O 0.4833(6) 0.6173(2) 0.9857(4) 0.0308(12) Uani 1 1 d . . . . .
O2 O 0.4536(5) 0.46726(18) 0.8140(3) 0.0250(11) Uani 1 1 d . . . . .
O3 O 0.5148(7) 0.3057(2) 0.7725(4) 0.0464(15) Uani 1 1 d . . . . .
H3 H 0.542549 0.300942 0.720945 0.070 Uiso 1 1 calc GR . . . .
O4 O 0.4963(6) 0.3882(2) 0.5333(4) 0.0362(13) Uani 1 1 d . . . . .
O5 O 0.5253(5) 0.53871(17) 0.7032(3) 0.0225(10) Uani 1 1 d . . . . .
O6 O 0.4721(6) 0.70010(19) 0.7441(4) 0.0374(13) Uani 1 1 d . . . . .
H6 H 0.427333 0.705869 0.786754 0.056 Uiso 1 1 calc GR . . . .
O7 O 0.7295(5) 0.61405(19) 0.9041(4) 0.0298(11) Uani 1 1 d . . . . .
O8 O 0.7202(5) 0.50754(19) 0.9626(4) 0.0296(11) Uani 1 1 d . . . . .
O9 O 0.2606(5) 0.49798(19) 0.5546(3) 0.0282(11) Uani 1 1 d . . . . .
O10 O 0.2503(5) 0.3906(2) 0.6113(3) 0.0293(11) Uani 1 1 d . . . . .
O11 O 0.2580(5) 0.5699(2) 0.7933(4) 0.0339(12) Uani 1 1 d . . . . .
O12 O 0.7207(5) 0.4360(2) 0.7234(4) 0.0364(12) Uani 1 1 d . . . . .
N1 N 0.4333(6) 0.5030(2) 0.9881(4) 0.0224(13) Uani 1 1 d . . . . .
N2 N 0.4292(5) 0.4451(3) 0.9720(4) 0.0248(12) Uani 1 1 d . . . . .
N3 N 0.4961(7) 0.3624(2) 0.7861(4) 0.0276(14) Uani 1 1 d . . . . .
N4 N 0.5460(7) 0.5025(2) 0.5295(4) 0.0249(13) Uani 1 1 d . . . . .
N5 N 0.5523(6) 0.5608(3) 0.5462(4) 0.0246(12) Uani 1 1 d . . . . .
N6 N 0.4854(6) 0.6436(2) 0.7321(4) 0.0262(13) Uani 1 1 d . . . . .
N7 N 0.0181(7) 0.5831(3) 0.6904(5) 0.0347(16) Uani 1 1 d . . . . .
N8 N 0.9645(7) 0.4231(3) 0.8216(5) 0.0386(17) Uani 1 1 d . . . . .
C1 C 0.4728(8) 0.6166(3) 1.0782(5) 0.0269(17) Uani 1 1 d . . . . .
C2 C 0.5069(9) 0.6645(3) 1.1404(6) 0.0329(18) Uani 1 1 d . . . . .
H2 H 0.540328 0.696687 1.114501 0.040 Uiso 1 1 calc R . . . .
C3 C 0.4938(9) 0.6665(3) 1.2367(5) 0.0338(18) Uani 1 1 d . . . . .
H3A H 0.518709 0.699520 1.276394 0.041 Uiso 1 1 calc R . . . .
C4 C 0.4443(8) 0.6204(3) 1.2766(6) 0.0328(18) Uani 1 1 d . . . . .
H4 H 0.433338 0.621683 1.342896 0.039 Uiso 1 1 calc R . . . .
C5 C 0.4113(8) 0.5728(3) 1.2182(5) 0.0304(17) Uani 1 1 d . . . . .
H5 H 0.377407 0.541029 1.245040 0.037 Uiso 1 1 calc R . . . .
C6 C 0.4264(8) 0.5698(3) 1.1203(5) 0.0256(16) Uani 1 1 d . . . . .
C7 C 0.4083(8) 0.5153(3) 1.0717(5) 0.0251(16) Uani 1 1 d . . . . .
H7 H 0.374732 0.486194 1.105188 0.030 Uiso 1 1 calc R . . . .
C8 C 0.4460(7) 0.4325(3) 0.8854(5) 0.0231(16) Uani 1 1 d . . . . .
C9 C 0.4620(8) 0.3724(3) 0.8666(5) 0.0250(16) Uani 1 1 d . . . . .
C10 C 0.4451(10) 0.3293(3) 0.9395(6) 0.0388(19) Uani 1 1 d . . . . .
H10A H 0.373213 0.301097 0.901056 0.058 Uiso 1 1 calc GR . . . .
H10B H 0.407868 0.346524 0.991003 0.058 Uiso 1 1 calc GR . . . .
H10C H 0.542988 0.311920 0.974551 0.058 Uiso 1 1 calc GR . . . .
C11 C 0.5098(8) 0.3877(3) 0.4408(6) 0.0280(17) Uani 1 1 d . . . . .
C12 C 0.4762(9) 0.3397(3) 0.3785(6) 0.0366(19) Uani 1 1 d . . . . .
H12 H 0.441883 0.307485 0.403509 0.044 Uiso 1 1 calc R . . . .
C13 C 0.4916(8) 0.3385(3) 0.2831(6) 0.0358(19) Uani 1 1 d . . . . .
H13 H 0.466974 0.305497 0.243130 0.043 Uiso 1 1 calc R . . . .
C14 C 0.5423(8) 0.3842(3) 0.2431(6) 0.0331(18) Uani 1 1 d . . . . .
H14 H 0.555275 0.382719 0.177485 0.040 Uiso 1 1 calc R . . . .
C15 C 0.5734(8) 0.4322(3) 0.3020(5) 0.0275(16) Uani 1 1 d . . . . .
H15 H 0.608206 0.463766 0.275450 0.033 Uiso 1 1 calc R . . . .
C16 C 0.5558(7) 0.4360(3) 0.3979(5) 0.0258(16) Uani 1 1 d . . . . .
C17 C 0.5730(8) 0.4900(3) 0.4464(5) 0.0244(16) Uani 1 1 d . . . . .
H17 H 0.607688 0.519168 0.413570 0.029 Uiso 1 1 calc R . . . .
C18 C 0.5364(7) 0.5729(3) 0.6321(5) 0.0229(15) Uani 1 1 d . . . . .
C19 C 0.5215(8) 0.6334(3) 0.6519(6) 0.0263(16) Uani 1 1 d . . . . .
C20 C 0.5460(10) 0.6765(3) 0.5821(6) 0.0389(19) Uani 1 1 d . . . . .
H20A H 0.453002 0.697778 0.551506 0.058 Uiso 1 1 calc GR . . . .
H20B H 0.574310 0.658784 0.527045 0.058 Uiso 1 1 calc GR . . . .
H20C H 0.626913 0.701454 0.621705 0.058 Uiso 1 1 calc GR . . . .
C21 C 0.8511(9) 0.7176(3) 0.9487(6) 0.0396(19) Uani 1 1 d . . . . .
H21 H 0.753416 0.713086 0.899036 0.047 Uiso 1 1 calc R . . . .
C22 C 0.9150(11) 0.7698(4) 0.9658(8) 0.054(2) Uani 1 1 d . . . . .
H22 H 0.861220 0.800732 0.928427 0.065 Uiso 1 1 calc R . . . .
C23 C 1.0565(10) 0.7768(4) 1.0369(8) 0.057(3) Uani 1 1 d . . . . .
H23 H 1.100703 0.812611 1.049307 0.068 Uiso 1 1 calc R . . . .
C24 C 1.1336(10) 0.7319(4) 1.0899(7) 0.051(2) Uani 1 1 d . . . . .
H24 H 1.232086 0.736771 1.138273 0.061 Uiso 1 1 calc R . . . .
C25 C 1.0705(9) 0.6800(3) 1.0741(6) 0.0388(19) Uani 1 1 d . . . . .
H25 H 1.125207 0.649344 1.112025 0.047 Uiso 1 1 calc R . . . .
C26 C 0.9264(8) 0.6718(3) 1.0025(5) 0.0303(17) Uani 1 1 d . . . . .
C27 C 0.8496(8) 0.6164(3) 0.9818(5) 0.0254(16) Uani 1 1 d . . . . .
C28 C 0.9091(8) 0.5715(3) 1.0461(5) 0.0295(17) Uani 1 1 d . . . . .
H28 H 0.999821 0.576858 1.102532 0.035 Uiso 1 1 calc R . . . .
C29 C 0.8436(8) 0.5192(3) 1.0328(5) 0.0247(15) Uani 1 1 d . . . . .
C30 C 0.9186(8) 0.4721(3) 1.1022(5) 0.0238(15) Uani 1 1 d . . . . .
C31 C 1.0706(8) 0.4722(3) 1.1593(6) 0.0323(17) Uani 1 1 d . . . . .
H31 H 1.130123 0.503792 1.157727 0.039 Uiso 1 1 calc R . . . .
C32 C 1.1369(9) 0.4269(3) 1.2186(6) 0.038(2) Uani 1 1 d . . . . .
H32 H 1.241666 0.427273 1.256840 0.046 Uiso 1 1 calc R . . . .
C33 C 1.0519(9) 0.3813(4) 1.2226(6) 0.040(2) Uani 1 1 d . . . . .
H33 H 1.097655 0.350022 1.263050 0.049 Uiso 1 1 calc R . . . .
C34 C 0.9000(8) 0.3811(3) 1.1676(6) 0.0385(19) Uani 1 1 d . . . . .
H34 H 0.840367 0.349970 1.171419 0.046 Uiso 1 1 calc R . . . .
C35 C 0.8337(8) 0.4260(3) 1.1071(6) 0.0311(18) Uani 1 1 d . . . . .
H35 H 0.729092 0.425187 1.068413 0.037 Uiso 1 1 calc R . . . .
C36 C 0.1504(8) 0.5781(3) 0.4043(6) 0.0311(18) Uani 1 1 d . . . . .
H36 H 0.254859 0.579277 0.443507 0.037 Uiso 1 1 calc R . . . .
C37 C 0.0833(9) 0.6228(3) 0.3413(6) 0.040(2) Uani 1 1 d . . . . .
H37 H 0.142276 0.653999 0.336971 0.048 Uiso 1 1 calc R . . . .
C38 C -0.0679(9) 0.6217(3) 0.2855(6) 0.040(2) Uani 1 1 d . . . . .
H38 H -0.113667 0.652454 0.243344 0.048 Uiso 1 1 calc R . . . .
C39 C -0.1530(9) 0.5764(3) 0.2905(6) 0.0365(19) Uani 1 1 d . . . . .
H39 H -0.257520 0.575800 0.251554 0.044 Uiso 1 1 calc R . . . .
C40 C -0.0871(8) 0.5314(3) 0.3521(6) 0.0336(18) Uani 1 1 d . . . . .
H40 H -0.146476 0.499976 0.354746 0.040 Uiso 1 1 calc R . . . .
C41 C 0.0659(8) 0.5322(3) 0.4101(5) 0.0268(16) Uani 1 1 d . . . . .
C42 C 0.1404(8) 0.4856(3) 0.4808(5) 0.0235(15) Uani 1 1 d . . . . .
C43 C 0.0774(8) 0.4329(3) 0.4642(5) 0.0298(17) Uani 1 1 d . . . . .
H43 H -0.009499 0.427163 0.405097 0.036 Uiso 1 1 calc R . . . .
C44 C 0.1347(8) 0.3878(3) 0.5297(5) 0.0273(17) Uani 1 1 d . . . . .
C45 C 0.0605(8) 0.3321(3) 0.5048(5) 0.0300(17) Uani 1 1 d . . . . .
C46 C -0.0822(9) 0.3247(3) 0.4342(6) 0.0385(19) Uani 1 1 d . . . . .
H46 H -0.138198 0.356075 0.400282 0.046 Uiso 1 1 calc R . . . .
C47 C -0.1456(10) 0.2720(3) 0.4120(7) 0.047(2) Uani 1 1 d . . . . .
H47 H -0.244032 0.267335 0.363404 0.057 Uiso 1 1 calc R . . . .
C48 C -0.0637(10) 0.2271(4) 0.4611(8) 0.058(3) Uani 1 1 d . . . . .
H48 H -0.105187 0.190940 0.445692 0.069 Uiso 1 1 calc R . . . .
C49 C 0.0790(11) 0.2339(4) 0.5330(8) 0.063(3) Uani 1 1 d . . . . .
H49 H 0.134016 0.202559 0.567722 0.076 Uiso 1 1 calc R . . . .
C50 C 0.1415(10) 0.2862(4) 0.5544(7) 0.050(2) Uani 1 1 d . . . . .
H50 H 0.239966 0.290735 0.603110 0.060 Uiso 1 1 calc R . . . .
C51 C 0.1634(8) 0.5780(3) 0.7076(6) 0.0315(18) Uani 1 1 d . . . . .
H51 H 0.197640 0.580716 0.650059 0.038 Uiso 1 1 calc R . . . .
C52 C -0.0885(9) 0.5943(5) 0.5873(7) 0.057(3) Uani 1 1 d . . . . .
H52A H -0.033520 0.598800 0.538584 0.085 Uiso 1 1 calc GR . . . .
H52B H -0.144372 0.628329 0.588976 0.085 Uiso 1 1 calc GR . . . .
H52C H -0.159136 0.563231 0.565240 0.085 Uiso 1 1 calc GR . . . .
C53 C -0.0456(10) 0.5788(4) 0.7733(7) 0.058(3) Uani 1 1 d . . . . .
H53A H 0.034060 0.568942 0.837967 0.087 Uiso 1 1 calc GR . . . .
H53B H -0.123881 0.550189 0.755987 0.087 Uiso 1 1 calc GR . . . .
H53C H -0.089760 0.614528 0.781770 0.087 Uiso 1 1 calc GR . . . .
C54 C 0.8186(9) 0.4272(3) 0.8075(6) 0.0335(18) Uani 1 1 d . . . . .
H54 H 0.787651 0.423054 0.866191 0.040 Uiso 1 1 calc R . . . .
C55 C 1.0723(10) 0.4127(5) 0.9250(7) 0.060(3) Uani 1 1 d . . . . .
H55A H 1.017955 0.408195 0.974127 0.090 Uiso 1 1 calc GR . . . .
H55B H 1.141811 0.444180 0.946245 0.090 Uiso 1 1 calc GR . . . .
H55C H 1.129432 0.378927 0.923952 0.090 Uiso 1 1 calc GR . . . .
C56 C 1.0247(10) 0.4280(4) 0.7403(7) 0.064(3) Uani 1 1 d . . . . .
H56A H 0.943509 0.436671 0.675659 0.096 Uiso 1 1 calc GR . . . .
H56B H 1.072489 0.392962 0.732540 0.096 Uiso 1 1 calc GR . . . .
H56C H 1.099850 0.457769 0.756404 0.096 Uiso 1 1 calc GR . . . .
O13 O 0.6122(12) 0.2919(3) 0.6184(6) 0.087(3) Uani 1 1 d . . . . .
H13A H 0.572192 0.318738 0.579893 0.130 Uiso 1 1 calc GR . . . .
C57 C 0.7707(18) 0.2953(6) 0.6459(11) 0.116(5) Uani 1 1 d . . . . .
H57A H 0.809027 0.324341 0.698212 0.173 Uiso 1 1 calc GR . . . .
H57B H 0.797106 0.304385 0.584537 0.173 Uiso 1 1 calc GR . . . .
H57C H 0.815786 0.259672 0.674123 0.173 Uiso 1 1 calc GR . . . .
O14 O 0.3644(8) 0.7123(2) 0.8934(5) 0.0562(17) Uani 1 1 d . . . . .
H14A H 0.400385 0.685002 0.931728 0.084 Uiso 1 1 calc GR . . . .
C58 C 0.2045(12) 0.7079(4) 0.8538(8) 0.069(3) Uani 1 1 d . . . . .
H58A H 0.172772 0.675055 0.883202 0.103 Uiso 1 1 calc GR . . . .
H58B H 0.171159 0.704423 0.778286 0.103 Uiso 1 1 calc GR . . . .
H58C H 0.159572 0.741075 0.872515 0.103 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 Y2 3.9627(9) . ?
Y1 O1 2.241(5) . ?
Y1 O2 2.370(4) . ?
Y1 O5 2.333(4) . ?
Y1 O7 2.284(5) . ?
Y1 O8 2.289(5) . ?
Y1 O11 2.336(4) . ?
Y1 N1 2.485(6) . ?
Y1 N6 2.689(6) . ?
Y2 O2 2.327(4) . ?
Y2 O4 2.229(5) . ?
Y2 O5 2.378(4) . ?
Y2 O9 2.289(5) . ?
Y2 O10 2.294(5) . ?
Y2 O12 2.323(5) . ?
Y2 N3 2.676(6) . ?
Y2 N4 2.488(6) . ?
O1 C1 1.306(8) . ?
O2 C8 1.310(7) . ?
O3 H3 0.8400 . ?
O3 N3 1.401(7) . ?
O4 C11 1.318(8) . ?
O5 C18 1.309(8) . ?
O6 H6 0.8400 . ?
O6 N6 1.383(7) . ?
O7 C27 1.270(8) . ?
O8 C29 1.268(8) . ?
O9 C42 1.276(8) . ?
O10 C44 1.275(8) . ?
O11 C51 1.230(8) . ?
O12 C54 1.231(8) . ?
N1 N2 1.412(8) . ?
N1 C7 1.282(8) . ?
N2 C8 1.288(8) . ?
N3 C9 1.273(8) . ?
N4 N5 1.425(8) . ?
N4 C17 1.285(8) . ?
N5 C18 1.271(8) . ?
N6 C19 1.280(8) . ?
N7 C51 1.315(9) . ?
N7 C52 1.459(10) . ?
N7 C53 1.457(10) . ?
N8 C54 1.325(9) . ?
N8 C55 1.464(11) . ?
N8 C56 1.416(10) . ?
C1 C2 1.409(10) . ?
C1 C6 1.402(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(10) . ?
C3 H3A 0.9500 . ?
C3 C4 1.387(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(9) . ?
C6 C7 1.458(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.487(9) . ?
C9 C10 1.489(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.409(10) . ?
C11 C16 1.438(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.366(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(9) . ?
C16 C17 1.448(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.498(10) . ?
C19 C20 1.484(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.380(11) . ?
C21 C26 1.386(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.369(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.372(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.397(10) . ?
C26 C27 1.501(10) . ?
C27 C28 1.392(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(10) . ?
C29 C30 1.498(9) . ?
C30 C31 1.383(9) . ?
C30 C35 1.386(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.372(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(10) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.393(10) . ?
C36 C41 1.383(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.373(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.370(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.388(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.394(10) . ?
C41 C42 1.496(9) . ?
C42 C43 1.389(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.399(10) . ?
C44 C45 1.501(10) . ?
C45 C46 1.379(10) . ?
C45 C50 1.386(11) . ?
C46 H46 0.9500 . ?
C46 C47 1.394(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.369(12) . ?
C48 H48 0.9500 . ?
C48 C49 1.385(12) . ?
C49 H49 0.9500 . ?
C49 C50 1.381(12) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
O13 H13A 0.8400 . ?
O13 C57 1.415(16) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
O14 H14A 0.8400 . ?
O14 C58 1.423(12) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 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
O1 Y1 Y2 163.28(14) . . ?
O1 Y1 O2 136.08(16) . . ?
O1 Y1 O5 153.41(17) . . ?
O1 Y1 O7 79.55(18) . . ?
O1 Y1 O8 102.98(18) . . ?
O1 Y1 O11 82.03(18) . . ?
O1 Y1 N1 72.45(17) . . ?
O1 Y1 N6 91.51(17) . . ?
O2 Y1 Y2 32.13(10) . . ?
O2 Y1 N1 64.89(16) . . ?
O2 Y1 N6 122.40(15) . . ?
O5 Y1 Y2 33.11(10) . . ?
O5 Y1 O2 65.24(14) . . ?
O5 Y1 O11 88.05(15) . . ?
O5 Y1 N1 129.89(17) . . ?
O5 Y1 N6 62.10(16) . . ?
O7 Y1 Y2 116.98(12) . . ?
O7 Y1 O2 136.27(16) . . ?
O7 Y1 O5 92.04(15) . . ?
O7 Y1 O8 72.44(16) . . ?
O7 Y1 O11 138.28(17) . . ?
O7 Y1 N1 128.43(18) . . ?
O7 Y1 N6 67.37(17) . . ?
O8 Y1 Y2 85.52(12) . . ?
O8 Y1 O2 74.58(16) . . ?
O8 Y1 O5 98.31(16) . . ?
O8 Y1 O11 148.68(17) . . ?
O8 Y1 N1 72.91(18) . . ?
O8 Y1 N6 133.75(17) . . ?
O11 Y1 Y2 83.36(12) . . ?
O11 Y1 O2 80.55(17) . . ?
O11 Y1 N1 79.49(18) . . ?
O11 Y1 N6 76.10(17) . . ?
N1 Y1 Y2 96.93(13) . . ?
N1 Y1 N6 152.43(18) . . ?
N6 Y1 Y2 92.83(12) . . ?
O2 Y2 Y1 32.81(11) . . ?
O2 Y2 O5 65.21(14) . . ?
O2 Y2 N3 62.40(17) . . ?
O2 Y2 N4 129.72(17) . . ?
O4 Y2 Y1 163.36(14) . . ?
O4 Y2 O2 153.67(17) . . ?
O4 Y2 O5 136.07(17) . . ?
O4 Y2 O9 102.75(18) . . ?
O4 Y2 O10 78.44(18) . . ?
O4 Y2 O12 81.87(19) . . ?
O4 Y2 N3 91.42(18) . . ?
O4 Y2 N4 72.55(17) . . ?
O5 Y2 Y1 32.40(10) . . ?
O5 Y2 N3 122.53(16) . . ?
O5 Y2 N4 64.73(16) . . ?
O9 Y2 Y1 85.74(12) . . ?
O9 Y2 O2 98.32(16) . . ?
O9 Y2 O5 74.21(16) . . ?
O9 Y2 O10 72.70(17) . . ?
O9 Y2 O12 147.97(17) . . ?
O9 Y2 N3 134.48(17) . . ?
O9 Y2 N4 72.35(17) . . ?
O10 Y2 Y1 118.01(12) . . ?
O10 Y2 O2 93.14(15) . . ?
O10 Y2 O5 136.85(16) . . ?
O10 Y2 O12 138.43(18) . . ?
O10 Y2 N3 68.14(17) . . ?
O10 Y2 N4 127.47(18) . . ?
O12 Y2 Y1 83.45(13) . . ?
O12 Y2 O2 88.61(16) . . ?
O12 Y2 O5 80.66(17) . . ?
O12 Y2 N3 76.21(18) . . ?
O12 Y2 N4 79.18(18) . . ?
N3 Y2 Y1 92.66(12) . . ?
N4 Y2 Y1 97.02(13) . . ?
N4 Y2 N3 152.28(18) . . ?
C1 O1 Y1 140.7(4) . . ?
Y2 O2 Y1 115.06(17) . . ?
C8 O2 Y1 116.5(4) . . ?
C8 O2 Y2 127.0(4) . . ?
N3 O3 H3 109.5 . . ?
C11 O4 Y2 142.0(4) . . ?
Y1 O5 Y2 114.49(17) . . ?
C18 O5 Y1 128.0(4) . . ?
C18 O5 Y2 116.5(4) . . ?
N6 O6 H6 109.5 . . ?
C27 O7 Y1 132.4(4) . . ?
C29 O8 Y1 133.1(4) . . ?
C42 O9 Y2 132.0(4) . . ?
C44 O10 Y2 130.8(4) . . ?
C51 O11 Y1 138.7(4) . . ?
C54 O12 Y2 140.3(5) . . ?
N2 N1 Y1 116.2(4) . . ?
C7 N1 Y1 131.8(5) . . ?
C7 N1 N2 111.4(5) . . ?
C8 N2 N1 111.9(5) . . ?
O3 N3 Y2 129.1(4) . . ?
C9 N3 Y2 116.9(4) . . ?
C9 N3 O3 112.4(5) . . ?
N5 N4 Y2 116.4(4) . . ?
C17 N4 Y2 131.9(5) . . ?
C17 N4 N5 111.3(5) . . ?
C18 N5 N4 111.4(5) . . ?
O6 N6 Y1 130.6(4) . . ?
C19 N6 Y1 116.5(4) . . ?
C19 N6 O6 110.7(5) . . ?
C51 N7 C52 121.8(7) . . ?
C51 N7 C53 122.0(7) . . ?
C53 N7 C52 116.1(6) . . ?
C54 N8 C55 120.2(7) . . ?
C54 N8 C56 123.3(7) . . ?
C56 N8 C55 116.6(6) . . ?
O1 C1 C2 120.1(7) . . ?
O1 C1 C6 123.2(6) . . ?
C6 C1 C2 116.7(6) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 C1 122.5(7) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3A 119.8 . . ?
C2 C3 C4 120.3(7) . . ?
C4 C3 H3A 119.8 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(7) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.7(7) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C7 122.8(6) . . ?
C5 C6 C1 120.1(7) . . ?
C5 C6 C7 116.8(6) . . ?
N1 C7 C6 126.1(6) . . ?
N1 C7 H7 116.9 . . ?
C6 C7 H7 116.9 . . ?
O2 C8 C9 117.4(6) . . ?
N2 C8 O2 126.4(6) . . ?
N2 C8 C9 116.2(6) . . ?
N3 C9 C8 113.9(6) . . ?
N3 C9 C10 124.5(6) . . ?
C8 C9 C10 121.6(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O4 C11 C12 121.2(7) . . ?
O4 C11 C16 121.8(6) . . ?
C12 C11 C16 117.0(7) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.7(7) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.5(7) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 121.1 . . ?
C15 C14 C13 117.9(7) . . ?
C15 C14 H14 121.1 . . ?
C14 C15 H15 118.6 . . ?
C16 C15 C14 122.8(7) . . ?
C16 C15 H15 118.6 . . ?
C11 C16 C17 123.0(6) . . ?
C15 C16 C11 119.0(7) . . ?
C15 C16 C17 117.8(6) . . ?
N4 C17 C16 126.4(6) . . ?
N4 C17 H17 116.8 . . ?
C16 C17 H17 116.8 . . ?
O5 C18 C19 116.3(6) . . ?
N5 C18 O5 127.6(6) . . ?
N5 C18 C19 116.0(6) . . ?
N6 C19 C18 114.3(6) . . ?
N6 C19 C20 124.3(7) . . ?
C20 C19 C18 121.4(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21 119.3 . . ?
C22 C21 C26 121.4(8) . . ?
C26 C21 H21 119.3 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(9) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.7(8) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.9(8) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(8) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 117.8(7) . . ?
C21 C26 C27 118.8(6) . . ?
C25 C26 C27 123.5(7) . . ?
O7 C27 C26 115.9(6) . . ?
O7 C27 C28 123.6(6) . . ?
C28 C27 C26 120.5(6) . . ?
C27 C28 H28 118.1 . . ?
C29 C28 C27 123.9(7) . . ?
C29 C28 H28 118.1 . . ?
O8 C29 C28 123.8(6) . . ?
O8 C29 C30 115.6(6) . . ?
C28 C29 C30 120.7(6) . . ?
C31 C30 C29 122.5(7) . . ?
C31 C30 C35 118.6(7) . . ?
C35 C30 C29 118.9(6) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(7) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.3(7) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.6(7) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(8) . . ?
C35 C34 H34 119.8 . . ?
C30 C35 H35 119.8 . . ?
C34 C35 C30 120.5(7) . . ?
C34 C35 H35 119.8 . . ?
C37 C36 H36 119.8 . . ?
C41 C36 H36 119.8 . . ?
C41 C36 C37 120.3(7) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(8) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.1(7) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.3(7) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.2(7) . . ?
C41 C40 H40 119.9 . . ?
C36 C41 C40 118.9(7) . . ?
C36 C41 C42 119.1(6) . . ?
C40 C41 C42 122.0(7) . . ?
O9 C42 C41 115.9(6) . . ?
O9 C42 C43 124.1(6) . . ?
C43 C42 C41 120.0(6) . . ?
C42 C43 H43 118.1 . . ?
C42 C43 C44 123.8(7) . . ?
C44 C43 H43 118.1 . . ?
O10 C44 C43 123.7(7) . . ?
O10 C44 C45 116.3(6) . . ?
C43 C44 C45 120.1(6) . . ?
C46 C45 C44 123.0(7) . . ?
C46 C45 C50 119.3(7) . . ?
C50 C45 C44 117.7(7) . . ?
C45 C46 H46 119.5 . . ?
C45 C46 C47 121.0(8) . . ?
C47 C46 H46 119.5 . . ?
C46 C47 H47 120.5 . . ?
C48 C47 C46 119.0(8) . . ?
C48 C47 H47 120.5 . . ?
C47 C48 H48 119.7 . . ?
C47 C48 C49 120.6(8) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.2(9) . . ?
C50 C49 H49 119.9 . . ?
C45 C50 H50 120.0 . . ?
C49 C50 C45 119.9(8) . . ?
C49 C50 H50 120.0 . . ?
O11 C51 N7 124.2(7) . . ?
O11 C51 H51 117.9 . . ?
N7 C51 H51 117.9 . . ?
N7 C52 H52A 109.5 . . ?
N7 C52 H52B 109.5 . . ?
N7 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N7 C53 H53A 109.5 . . ?
N7 C53 H53B 109.5 . . ?
N7 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O12 C54 N8 124.3(7) . . ?
O12 C54 H54 117.8 . . ?
N8 C54 H54 117.8 . . ?
N8 C55 H55A 109.5 . . ?
N8 C55 H55B 109.5 . . ?
N8 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N8 C56 H56A 109.5 . . ?
N8 C56 H56B 109.5 . . ?
N8 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C57 O13 H13A 109.5 . . ?
O13 C57 H57A 109.5 . . ?
O13 C57 H57B 109.5 . . ?
O13 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 O14 H14A 109.5 . . ?
O14 C58 H58A 109.5 . . ?
O14 C58 H58B 109.5 . . ?
O14 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O13 0.84 1.75 2.593(9) 176.4 . yes
O6 H6 O14 0.84 1.76 2.590(8) 169.0 . yes
O13 H13A O4 0.84 1.85 2.663(9) 162.6 . yes
O14 H14A O1 0.84 1.85 2.676(8) 165.5 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O1 C1 C2 155.3(6) . . . . ?
Y1 O1 C1 C6 -25.6(12) . . . . ?
Y1 O2 C8 N2 20.4(8) . . . . ?
Y1 O2 C8 C9 -157.9(4) . . . . ?
Y1 O5 C18 N5 173.7(5) . . . . ?
Y1 O5 C18 C19 -9.4(8) . . . . ?
Y1 O7 C27 C26 -151.4(4) . . . . ?
Y1 O7 C27 C28 27.9(10) . . . . ?
Y1 O8 C29 C28 -22.7(9) . . . . ?
Y1 O8 C29 C30 158.0(4) . . . . ?
Y1 O11 C51 N7 -178.2(5) . . . . ?
Y1 N1 N2 C8 -11.4(6) . . . . ?
Y1 N1 C7 C6 -0.5(11) . . . . ?
Y1 N6 C19 C18 15.8(7) . . . . ?
Y1 N6 C19 C20 -164.7(6) . . . . ?
Y2 O2 C8 N2 -173.7(5) . . . . ?
Y2 O2 C8 C9 8.0(8) . . . . ?
Y2 O4 C11 C12 -155.8(6) . . . . ?
Y2 O4 C11 C16 22.6(12) . . . . ?
Y2 O5 C18 N5 -18.1(8) . . . . ?
Y2 O5 C18 C19 158.8(4) . . . . ?
Y2 O9 C42 C41 -156.6(4) . . . . ?
Y2 O9 C42 C43 23.8(9) . . . . ?
Y2 O10 C44 C43 -30.4(10) . . . . ?
Y2 O10 C44 C45 148.9(5) . . . . ?
Y2 O12 C54 N8 178.4(5) . . . . ?
Y2 N3 C9 C8 -15.0(7) . . . . ?
Y2 N3 C9 C10 167.4(6) . . . . ?
Y2 N4 N5 C18 10.9(7) . . . . ?
Y2 N4 C17 C16 1.7(11) . . . . ?
O1 C1 C2 C3 178.2(7) . . . . ?
O1 C1 C6 C5 -177.2(6) . . . . ?
O1 C1 C6 C7 9.9(11) . . . . ?
O2 C8 C9 N3 6.4(9) . . . . ?
O2 C8 C9 C10 -176.0(6) . . . . ?
O3 N3 C9 C8 178.2(6) . . . . ?
O3 N3 C9 C10 0.6(10) . . . . ?
O4 C11 C12 C13 -179.2(7) . . . . ?
O4 C11 C16 C15 177.6(6) . . . . ?
O4 C11 C16 C17 -7.6(11) . . . . ?
O5 C18 C19 N6 -6.2(9) . . . . ?
O5 C18 C19 C20 174.3(6) . . . . ?
O6 N6 C19 C18 -179.2(6) . . . . ?
O6 N6 C19 C20 0.3(9) . . . . ?
O7 C27 C28 C29 -0.2(11) . . . . ?
O8 C29 C30 C31 159.1(6) . . . . ?
O8 C29 C30 C35 -18.9(9) . . . . ?
O9 C42 C43 C44 3.2(11) . . . . ?
O10 C44 C45 C46 164.9(7) . . . . ?
O10 C44 C45 C50 -16.2(9) . . . . ?
N1 N2 C8 O2 -5.5(9) . . . . ?
N1 N2 C8 C9 172.9(5) . . . . ?
N2 N1 C7 C6 170.1(6) . . . . ?
N2 C8 C9 N3 -172.1(6) . . . . ?
N2 C8 C9 C10 5.5(10) . . . . ?
N4 N5 C18 O5 4.4(9) . . . . ?
N4 N5 C18 C19 -172.5(5) . . . . ?
N5 N4 C17 C16 -170.9(6) . . . . ?
N5 C18 C19 N6 171.0(6) . . . . ?
N5 C18 C19 C20 -8.5(10) . . . . ?
C1 C2 C3 C4 -0.5(12) . . . . ?
C1 C6 C7 N1 1.0(12) . . . . ?
C2 C1 C6 C5 2.0(10) . . . . ?
C2 C1 C6 C7 -170.9(7) . . . . ?
C2 C3 C4 C5 1.0(11) . . . . ?
C3 C4 C5 C6 -0.1(11) . . . . ?
C4 C5 C6 C1 -1.5(11) . . . . ?
C4 C5 C6 C7 171.8(6) . . . . ?
C5 C6 C7 N1 -172.1(6) . . . . ?
C6 C1 C2 C3 -1.0(11) . . . . ?
C7 N1 N2 C8 176.4(6) . . . . ?
C11 C12 C13 C14 0.5(12) . . . . ?
C11 C16 C17 N4 -2.4(12) . . . . ?
C12 C11 C16 C15 -3.9(10) . . . . ?
C12 C11 C16 C17 170.9(7) . . . . ?
C12 C13 C14 C15 -1.7(11) . . . . ?
C13 C14 C15 C16 0.0(11) . . . . ?
C14 C15 C16 C11 2.8(11) . . . . ?
C14 C15 C16 C17 -172.2(6) . . . . ?
C15 C16 C17 N4 172.4(7) . . . . ?
C16 C11 C12 C13 2.3(11) . . . . ?
C17 N4 N5 C18 -175.2(6) . . . . ?
C21 C22 C23 C24 0.4(14) . . . . ?
C21 C26 C27 O7 10.7(9) . . . . ?
C21 C26 C27 C28 -168.7(7) . . . . ?
C22 C21 C26 C25 -0.7(11) . . . . ?
C22 C21 C26 C27 178.9(7) . . . . ?
C22 C23 C24 C25 -1.0(14) . . . . ?
C23 C24 C25 C26 0.7(13) . . . . ?
C24 C25 C26 C21 0.2(11) . . . . ?
C24 C25 C26 C27 -179.4(7) . . . . ?
C25 C26 C27 O7 -169.7(7) . . . . ?
C25 C26 C27 C28 10.9(10) . . . . ?
C26 C21 C22 C23 0.4(13) . . . . ?
C26 C27 C28 C29 179.1(6) . . . . ?
C27 C28 C29 O8 -2.5(11) . . . . ?
C27 C28 C29 C30 176.9(6) . . . . ?
C28 C29 C30 C31 -20.3(10) . . . . ?
C28 C29 C30 C35 161.7(6) . . . . ?
C29 C30 C31 C32 -176.9(6) . . . . ?
C29 C30 C35 C34 178.0(7) . . . . ?
C30 C31 C32 C33 -0.8(11) . . . . ?
C31 C30 C35 C34 -0.1(10) . . . . ?
C31 C32 C33 C34 -0.4(11) . . . . ?
C32 C33 C34 C35 1.4(12) . . . . ?
C33 C34 C35 C30 -1.2(11) . . . . ?
C35 C30 C31 C32 1.0(10) . . . . ?
C36 C37 C38 C39 -0.9(12) . . . . ?
C36 C41 C42 O9 22.0(9) . . . . ?
C36 C41 C42 C43 -158.5(6) . . . . ?
C37 C36 C41 C40 -0.1(11) . . . . ?
C37 C36 C41 C42 -178.3(7) . . . . ?
C37 C38 C39 C40 0.2(11) . . . . ?
C38 C39 C40 C41 0.6(11) . . . . ?
C39 C40 C41 C36 -0.6(11) . . . . ?
C39 C40 C41 C42 177.5(6) . . . . ?
C40 C41 C42 O9 -156.2(6) . . . . ?
C40 C41 C42 C43 23.4(10) . . . . ?
C41 C36 C37 C38 0.8(11) . . . . ?
C41 C42 C43 C44 -176.3(6) . . . . ?
C42 C43 C44 O10 0.2(11) . . . . ?
C42 C43 C44 C45 -179.1(6) . . . . ?
C43 C44 C45 C46 -15.7(10) . . . . ?
C43 C44 C45 C50 163.2(7) . . . . ?
C44 C45 C46 C47 178.6(7) . . . . ?
C44 C45 C50 C49 -179.0(8) . . . . ?
C45 C46 C47 C48 -0.2(12) . . . . ?
C46 C45 C50 C49 -0.1(12) . . . . ?
C46 C47 C48 C49 1.0(14) . . . . ?
C47 C48 C49 C50 -1.3(15) . . . . ?
C48 C49 C50 C45 0.9(14) . . . . ?
C50 C45 C46 C47 -0.2(11) . . . . ?
C52 N7 C51 O11 178.1(8) . . . . ?
C53 N7 C51 O11 -0.7(12) . . . . ?
C55 N8 C54 O12 179.7(8) . . . . ?
C56 N8 C54 O12 -0.5(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 1812560'
_audit_update_record             
;
2018-04-30 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;
_audit_creation_date             2018-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C56 H54 Dy2 N8 O12, 2(C H4 O)'
_chemical_formula_sum            'C58 H62 Dy2 N8 O14'
_chemical_formula_weight         1420.15
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.4646(11)
_cell_length_b                   24.142(3)
_cell_length_c                   13.7979(18)
_cell_angle_alpha                90
_cell_angle_beta                 109.570(3)
_cell_angle_gamma                90
_cell_volume                     2970.6(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11910
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_shelx_estimated_absorpt_T_max   0.748
_shelx_estimated_absorpt_T_min   0.628
_exptl_absorpt_coefficient_mu    2.566
_exptl_absorpt_correction_T_max  0.7482
_exptl_absorpt_correction_T_min  0.6278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       prism
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25754
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.017
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_min         3.134
_diffrn_ambient_temperature      133.15
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.951
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                10108
_reflns_number_total             10226
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.111
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.418(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         10226
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0203
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²+0.8970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0513
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.582(9)
 0.418(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C4(H4), C5(H5), C7(H7), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C28(H28),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
 C38(H38), C39(H39), C40(H40), C43(H43), C46(H46), C47(H47), C48(H48), C49(H49),
  C50(H50), C51(H51), C54(H54)
3.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C20(H20A,H20B,H20C), C52(H52A,H52B,H52C), C53(H53A,H53B,
 H53C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,
 H58B,H58C)
3.c Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6), O13(H13A), O14(H14A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.48176(2) 0.32921(2) 0.13127(2) 0.02081(6) Uani 1 1 d . . . . .
Dy2 Dy 0.54179(2) 0.44511(2) 0.34866(2) 0.02134(6) Uani 1 1 d . . . . .
O1 O 0.5163(5) 0.27188(18) 0.0118(3) 0.0308(10) Uani 1 1 d . . . . .
O2 O 0.5487(4) 0.42254(15) 0.1846(3) 0.0242(8) Uani 1 1 d . . . . .
O3 O 0.4872(6) 0.58395(17) 0.2249(4) 0.0444(12) Uani 1 1 d . . . . .
H3 H 0.459070 0.588834 0.275877 0.067 Uiso 1 1 calc GR . . . .
O4 O 0.5090(5) 0.50187(17) 0.4691(3) 0.0323(10) Uani 1 1 d . . . . .
O5 O 0.4774(4) 0.35122(15) 0.2965(3) 0.0228(8) Uani 1 1 d . . . . .
O6 O 0.5274(5) 0.18937(16) 0.2544(3) 0.0357(10) Uani 1 1 d . . . . .
H6 H 0.571347 0.183784 0.211601 0.054 Uiso 1 1 calc GR . . . .
O7 O 0.2715(4) 0.27446(16) 0.0933(3) 0.0288(9) Uani 1 1 d . . . . .
O8 O 0.2790(4) 0.38163(16) 0.0380(3) 0.0286(9) Uani 1 1 d . . . . .
O9 O 0.7443(4) 0.39237(15) 0.4433(3) 0.0267(8) Uani 1 1 d . . . . .
O10 O 0.7519(4) 0.50100(17) 0.3897(3) 0.0298(9) Uani 1 1 d . . . . .
O11 O 0.7438(4) 0.31901(18) 0.2039(3) 0.0360(10) Uani 1 1 d . . . . .
O12 O 0.2814(4) 0.4548(2) 0.2771(3) 0.0399(11) Uani 1 1 d . . . . .
N1 N 0.5644(5) 0.3864(2) 0.0095(4) 0.0237(10) Uani 1 1 d . . . . .
N2 N 0.5684(5) 0.4446(2) 0.0253(3) 0.0250(9) Uani 1 1 d . . . . .
N3 N 0.5060(5) 0.52776(19) 0.2122(4) 0.0276(11) Uani 1 1 d . . . . .
N4 N 0.4572(5) 0.38739(19) 0.4698(4) 0.0240(10) Uani 1 1 d . . . . .
N5 N 0.4514(4) 0.3298(2) 0.4534(3) 0.0248(9) Uani 1 1 d . . . . .
N6 N 0.5146(5) 0.24623(18) 0.2674(4) 0.0261(10) Uani 1 1 d . . . . .
N7 N 0.9836(6) 0.3077(2) 0.3052(4) 0.0384(13) Uani 1 1 d . . . . .
N8 N 0.0373(6) 0.4654(2) 0.1822(5) 0.0426(14) Uani 1 1 d . . . . .
C1 C 0.5282(6) 0.2726(3) -0.0801(5) 0.0271(13) Uani 1 1 d . . . . .
C2 C 0.4949(7) 0.2243(3) -0.1421(4) 0.0316(13) Uani 1 1 d . . . . .
H2 H 0.461308 0.192039 -0.117058 0.038 Uiso 1 1 calc R . . . .
C3 C 0.5099(7) 0.2232(3) -0.2377(5) 0.0358(14) Uani 1 1 d . . . . .
H3A H 0.485722 0.190373 -0.277815 0.043 Uiso 1 1 calc R . . . .
C4 C 0.5603(7) 0.2696(3) -0.2767(5) 0.0336(14) Uani 1 1 d . . . . .
H4 H 0.573389 0.268253 -0.342015 0.040 Uiso 1 1 calc R . . . .
C5 C 0.5906(6) 0.3172(2) -0.2191(4) 0.0301(13) Uani 1 1 d . . . . .
H5 H 0.623671 0.349088 -0.245747 0.036 Uiso 1 1 calc R . . . .
C6 C 0.5740(6) 0.3202(2) -0.1214(4) 0.0242(12) Uani 1 1 d . . . . .
C7 C 0.5912(6) 0.3742(2) -0.0738(4) 0.0248(12) Uani 1 1 d . . . . .
H7 H 0.625144 0.403391 -0.106712 0.030 Uiso 1 1 calc R . . . .
C8 C 0.5534(5) 0.4572(2) 0.1121(4) 0.0210(12) Uani 1 1 d . . . . .
C9 C 0.5369(6) 0.5171(2) 0.1303(4) 0.0271(12) Uani 1 1 d . . . . .
C10 C 0.5528(9) 0.5594(3) 0.0552(5) 0.0450(17) Uani 1 1 d . . . . .
H10A H 0.455639 0.577122 0.021156 0.067 Uiso 1 1 calc GR . . . .
H10B H 0.587060 0.541207 0.003510 0.067 Uiso 1 1 calc GR . . . .
H10C H 0.626140 0.587439 0.091679 0.067 Uiso 1 1 calc GR . . . .
C11 C 0.4935(7) 0.5016(3) 0.5606(4) 0.0266(13) Uani 1 1 d . . . . .
C12 C 0.5241(8) 0.5493(3) 0.6227(5) 0.0366(16) Uani 1 1 d . . . . .
H12 H 0.558392 0.581627 0.598201 0.044 Uiso 1 1 calc R . . . .
C13 C 0.5065(7) 0.5508(3) 0.7169(5) 0.0364(14) Uani 1 1 d . . . . .
H13 H 0.529535 0.583836 0.756514 0.044 Uiso 1 1 calc R . . . .
C14 C 0.4551(7) 0.5047(3) 0.7556(5) 0.0338(15) Uani 1 1 d . . . . .
H14 H 0.440060 0.506052 0.820218 0.041 Uiso 1 1 calc R . . . .
C15 C 0.4266(6) 0.4570(2) 0.6974(4) 0.0290(14) Uani 1 1 d . . . . .
H15 H 0.392585 0.425121 0.723393 0.035 Uiso 1 1 calc R . . . .
C16 C 0.4463(6) 0.4538(3) 0.6007(4) 0.0267(13) Uani 1 1 d . . . . .
C17 C 0.4301(6) 0.3997(2) 0.5526(4) 0.0233(12) Uani 1 1 d . . . . .
H17 H 0.396214 0.370445 0.585444 0.028 Uiso 1 1 calc R . . . .
C18 C 0.4668(6) 0.3167(2) 0.3664(4) 0.0236(12) Uani 1 1 d . . . . .
C19 C 0.4805(6) 0.2567(2) 0.3478(4) 0.0257(12) Uani 1 1 d . . . . .
C20 C 0.4592(8) 0.2136(3) 0.4183(5) 0.0388(15) Uani 1 1 d . . . . .
H20A H 0.380041 0.187980 0.379606 0.058 Uiso 1 1 calc GR . . . .
H20B H 0.430387 0.231195 0.472880 0.058 Uiso 1 1 calc GR . . . .
H20C H 0.553046 0.193118 0.448826 0.058 Uiso 1 1 calc GR . . . .
C21 C 0.1521(8) 0.1711(3) 0.0485(5) 0.0426(16) Uani 1 1 d . . . . .
H21 H 0.249550 0.175747 0.097535 0.051 Uiso 1 1 calc R . . . .
C22 C 0.0881(9) 0.1191(3) 0.0312(6) 0.0517(19) Uani 1 1 d . . . . .
H22 H 0.141588 0.088162 0.068237 0.062 Uiso 1 1 calc R . . . .
C23 C -0.0546(9) 0.1118(3) -0.0404(7) 0.057(2) Uani 1 1 d . . . . .
H23 H -0.098868 0.076009 -0.052594 0.068 Uiso 1 1 calc R . . . .
C24 C -0.1308(8) 0.1572(3) -0.0932(6) 0.0476(17) Uani 1 1 d . . . . .
H24 H -0.228483 0.152513 -0.141887 0.057 Uiso 1 1 calc R . . . .
C25 C -0.0674(7) 0.2089(3) -0.0765(5) 0.0383(14) Uani 1 1 d . . . . .
H25 H -0.121598 0.239640 -0.114011 0.046 Uiso 1 1 calc R . . . .
C26 C 0.0748(6) 0.2170(2) -0.0055(4) 0.0289(12) Uani 1 1 d . . . . .
C27 C 0.1520(6) 0.2724(3) 0.0157(4) 0.0269(12) Uani 1 1 d . . . . .
C28 C 0.0912(6) 0.3174(2) -0.0476(4) 0.0302(14) Uani 1 1 d . . . . .
H28 H 0.000985 0.312150 -0.103722 0.036 Uiso 1 1 calc R . . . .
C29 C 0.1564(6) 0.3698(2) -0.0324(4) 0.0236(11) Uani 1 1 d . . . . .
C30 C 0.0811(6) 0.4170(2) -0.1010(4) 0.0268(12) Uani 1 1 d . . . . .
C31 C -0.0713(7) 0.4169(3) -0.1582(5) 0.0347(14) Uani 1 1 d . . . . .
H31 H -0.130488 0.385369 -0.156670 0.042 Uiso 1 1 calc R . . . .
C32 C -0.1372(7) 0.4621(3) -0.2171(5) 0.0415(17) Uani 1 1 d . . . . .
H32 H -0.241251 0.461553 -0.255636 0.050 Uiso 1 1 calc R . . . .
C33 C -0.0526(8) 0.5079(3) -0.2201(5) 0.0419(16) Uani 1 1 d . . . . .
H33 H -0.098832 0.539326 -0.259474 0.050 Uiso 1 1 calc R . . . .
C34 C 0.0988(8) 0.5084(3) -0.1661(5) 0.0409(16) Uani 1 1 d . . . . .
H34 H 0.157795 0.539566 -0.170179 0.049 Uiso 1 1 calc R . . . .
C35 C 0.1650(7) 0.4633(3) -0.1060(5) 0.0318(15) Uani 1 1 d . . . . .
H35 H 0.269212 0.464150 -0.067744 0.038 Uiso 1 1 calc R . . . .
C36 C 0.8527(7) 0.3119(2) 0.5932(5) 0.0321(14) Uani 1 1 d . . . . .
H36 H 0.748995 0.310402 0.553901 0.038 Uiso 1 1 calc R . . . .
C37 C 0.9206(8) 0.2674(3) 0.6551(5) 0.0407(16) Uani 1 1 d . . . . .
H37 H 0.863034 0.235715 0.658371 0.049 Uiso 1 1 calc R . . . .
C38 C 1.0718(8) 0.2692(3) 0.7119(5) 0.0433(16) Uani 1 1 d . . . . .
H38 H 1.117609 0.238638 0.754204 0.052 Uiso 1 1 calc R . . . .
C39 C 1.1557(7) 0.3147(3) 0.7076(5) 0.0407(17) Uani 1 1 d . . . . .
H39 H 1.259790 0.315534 0.746068 0.049 Uiso 1 1 calc R . . . .
C40 C 1.0881(7) 0.3599(3) 0.6465(5) 0.0348(14) Uani 1 1 d . . . . .
H40 H 1.146075 0.391664 0.644329 0.042 Uiso 1 1 calc R . . . .
C41 C 0.9359(6) 0.3585(2) 0.5886(4) 0.0267(12) Uani 1 1 d . . . . .
C42 C 0.8623(6) 0.4050(2) 0.5185(4) 0.0237(11) Uani 1 1 d . . . . .
C43 C 0.9208(7) 0.4584(2) 0.5363(4) 0.0299(14) Uani 1 1 d . . . . .
H43 H 1.004922 0.464490 0.596460 0.036 Uiso 1 1 calc R . . . .
C44 C 0.8648(6) 0.5031(2) 0.4721(4) 0.0260(12) Uani 1 1 d . . . . .
C45 C 0.9368(7) 0.5591(3) 0.4989(4) 0.0341(13) Uani 1 1 d . . . . .
C46 C 0.8562(9) 0.6051(3) 0.4517(6) 0.063(2) Uani 1 1 d . . . . .
H46 H 0.758131 0.600890 0.403221 0.076 Uiso 1 1 calc R . . . .
C47 C 0.9189(11) 0.6575(3) 0.4752(8) 0.083(3) Uani 1 1 d . . . . .
H47 H 0.863180 0.689038 0.442466 0.100 Uiso 1 1 calc R . . . .
C48 C 1.0600(9) 0.6642(3) 0.5449(6) 0.059(2) Uani 1 1 d . . . . .
H48 H 1.100991 0.700313 0.560959 0.071 Uiso 1 1 calc R . . . .
C49 C 1.1414(8) 0.6194(3) 0.5912(5) 0.0459(17) Uani 1 1 d . . . . .
H49 H 1.239529 0.624120 0.639265 0.055 Uiso 1 1 calc R . . . .
C50 C 1.0810(7) 0.5668(3) 0.5683(5) 0.0369(14) Uani 1 1 d . . . . .
H50 H 1.138786 0.535572 0.600347 0.044 Uiso 1 1 calc R . . . .
C51 C 0.8405(6) 0.3128(2) 0.2886(5) 0.0311(14) Uani 1 1 d . . . . .
H51 H 0.808126 0.311529 0.346693 0.037 Uiso 1 1 calc R . . . .
C52 C 1.0902(8) 0.2994(4) 0.4088(6) 0.068(3) Uani 1 1 d . . . . .
H52A H 1.162793 0.329873 0.426211 0.102 Uiso 1 1 calc GR . . . .
H52B H 1.143231 0.264236 0.411558 0.102 Uiso 1 1 calc GR . . . .
H52C H 1.036200 0.298457 0.458251 0.102 Uiso 1 1 calc GR . . . .
C53 C 1.0455(8) 0.3084(4) 0.2220(6) 0.059(2) Uani 1 1 d . . . . .
H53A H 1.084353 0.271594 0.214856 0.089 Uiso 1 1 calc GR . . . .
H53B H 1.127153 0.335552 0.237498 0.089 Uiso 1 1 calc GR . . . .
H53C H 0.966877 0.318646 0.157702 0.089 Uiso 1 1 calc GR . . . .
C54 C 0.1817(7) 0.4621(2) 0.1938(5) 0.0324(15) Uani 1 1 d . . . . .
H54 H 0.210179 0.465654 0.134294 0.039 Uiso 1 1 calc R . . . .
C55 C -0.0187(11) 0.4614(5) 0.2660(8) 0.083(3) Uani 1 1 d . . . . .
H55A H 0.064348 0.453645 0.329511 0.124 Uiso 1 1 calc GR . . . .
H55B H -0.092450 0.431374 0.252697 0.124 Uiso 1 1 calc GR . . . .
H55C H -0.066531 0.496440 0.273173 0.124 Uiso 1 1 calc GR . . . .
C56 C -0.0711(9) 0.4740(4) 0.0800(7) 0.071(3) Uani 1 1 d . . . . .
H56A H -0.018077 0.479016 0.030561 0.106 Uiso 1 1 calc GR . . . .
H56B H -0.130975 0.507054 0.080260 0.106 Uiso 1 1 calc GR . . . .
H56C H -0.137183 0.441663 0.060246 0.106 Uiso 1 1 calc GR . . . .
O13 O 0.5962(10) 0.0985(2) 0.6150(5) 0.079(2) Uani 1 1 d . . . . .
H13A H 0.557573 0.072515 0.574184 0.118 Uiso 1 1 calc GR . . . .
C57 C 0.7516(16) 0.0979(5) 0.6380(8) 0.105(5) Uani 1 1 d . . . . .
H57A H 0.790647 0.135715 0.652607 0.157 Uiso 1 1 calc GR . . . .
H57B H 0.775589 0.083106 0.579260 0.157 Uiso 1 1 calc GR . . . .
H57C H 0.797633 0.074490 0.698439 0.157 Uiso 1 1 calc GR . . . .
O14 O 0.6306(8) 0.1768(2) 0.1039(4) 0.0594(15) Uani 1 1 d . . . . .
H14A H 0.594819 0.205623 0.070706 0.089 Uiso 1 1 calc GR . . . .
C58 C 0.7909(12) 0.1805(4) 0.1423(8) 0.076(3) Uani 1 1 d . . . . .
H58A H 0.823447 0.210808 0.107488 0.113 Uiso 1 1 calc GR . . . .
H58B H 0.834022 0.145544 0.129037 0.113 Uiso 1 1 calc GR . . . .
H58C H 0.824941 0.187571 0.216451 0.113 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.259(4) . ?
Dy1 O2 2.389(4) . ?
Dy1 O5 2.354(4) . ?
Dy1 O7 2.298(4) . ?
Dy1 O8 2.299(4) . ?
Dy1 O11 2.356(4) . ?
Dy1 N1 2.494(5) . ?
Dy1 N6 2.692(5) . ?
Dy2 O2 2.350(4) . ?
Dy2 O4 2.254(4) . ?
Dy2 O5 2.394(4) . ?
Dy2 O9 2.307(4) . ?
Dy2 O10 2.311(4) . ?
Dy2 O12 2.340(4) . ?
Dy2 N3 2.686(5) . ?
Dy2 N4 2.504(5) . ?
O1 C1 1.310(8) . ?
O2 C8 1.316(6) . ?
O3 H3 0.8400 . ?
O3 N3 1.387(6) . ?
O4 C11 1.319(7) . ?
O5 C18 1.304(6) . ?
O6 H6 0.8400 . ?
O6 N6 1.395(6) . ?
O7 C27 1.272(7) . ?
O8 C29 1.272(6) . ?
O9 C42 1.280(6) . ?
O10 C44 1.275(7) . ?
O11 C51 1.228(7) . ?
O12 C54 1.231(7) . ?
N1 N2 1.421(7) . ?
N1 C7 1.291(8) . ?
N2 C8 1.289(7) . ?
N3 C9 1.283(8) . ?
N4 N5 1.406(7) . ?
N4 C17 1.288(8) . ?
N5 C18 1.296(7) . ?
N6 C19 1.280(8) . ?
N7 C51 1.301(8) . ?
N7 C52 1.462(10) . ?
N7 C53 1.453(9) . ?
N8 C54 1.324(8) . ?
N8 C55 1.427(11) . ?
N8 C56 1.454(11) . ?
C1 C2 1.416(8) . ?
C1 C6 1.415(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(9) . ?
C3 H3A 0.9500 . ?
C3 C4 1.393(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.410(8) . ?
C6 C7 1.445(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.485(7) . ?
C9 C10 1.498(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.407(9) . ?
C11 C16 1.415(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.365(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.409(8) . ?
C16 C17 1.451(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.483(7) . ?
C19 C20 1.483(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.380(9) . ?
C21 C26 1.398(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.372(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(8) . ?
C26 C27 1.505(8) . ?
C27 C28 1.392(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(8) . ?
C29 C30 1.501(8) . ?
C30 C31 1.393(8) . ?
C30 C35 1.387(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.377(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.374(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.388(9) . ?
C36 C41 1.387(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.369(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.395(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.394(8) . ?
C41 C42 1.493(8) . ?
C42 C43 1.392(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.385(8) . ?
C44 C45 1.502(8) . ?
C45 C46 1.382(10) . ?
C45 C50 1.392(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.389(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.370(11) . ?
C48 H48 0.9500 . ?
C48 C49 1.357(11) . ?
C49 H49 0.9500 . ?
C49 C50 1.385(9) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
O13 H13A 0.8400 . ?
O13 C57 1.397(14) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
O14 H14A 0.8400 . ?
O14 C58 1.433(11) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 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
O1 Dy1 O2 135.60(14) . . ?
O1 Dy1 O5 154.00(14) . . ?
O1 Dy1 O7 78.89(16) . . ?
O1 Dy1 O8 103.09(15) . . ?
O1 Dy1 O11 81.80(16) . . ?
O1 Dy1 N1 72.11(14) . . ?
O1 Dy1 N6 92.43(14) . . ?
O2 Dy1 N1 64.84(14) . . ?
O2 Dy1 N6 122.00(13) . . ?
O5 Dy1 O2 65.01(12) . . ?
O5 Dy1 O11 88.23(13) . . ?
O5 Dy1 N1 129.67(14) . . ?
O5 Dy1 N6 61.82(13) . . ?
O7 Dy1 O2 137.10(14) . . ?
O7 Dy1 O5 93.20(13) . . ?
O7 Dy1 O8 72.09(13) . . ?
O7 Dy1 O11 138.12(14) . . ?
O7 Dy1 N1 127.42(15) . . ?
O7 Dy1 N6 67.66(14) . . ?
O8 Dy1 O2 74.86(13) . . ?
O8 Dy1 O5 97.80(13) . . ?
O8 Dy1 O11 149.08(14) . . ?
O8 Dy1 N1 73.11(15) . . ?
O8 Dy1 N6 132.83(14) . . ?
O11 Dy1 O2 80.48(14) . . ?
O11 Dy1 N1 79.72(15) . . ?
O11 Dy1 N6 76.49(14) . . ?
N1 Dy1 N6 153.26(15) . . ?
O2 Dy2 O5 64.99(12) . . ?
O2 Dy2 N3 62.27(14) . . ?
O2 Dy2 N4 129.19(14) . . ?
O4 Dy2 O2 154.97(14) . . ?
O4 Dy2 O5 135.50(14) . . ?
O4 Dy2 O9 102.21(15) . . ?
O4 Dy2 O10 77.53(15) . . ?
O4 Dy2 O12 82.23(16) . . ?
O4 Dy2 N3 92.82(14) . . ?
O4 Dy2 N4 72.10(14) . . ?
O5 Dy2 N3 122.19(13) . . ?
O5 Dy2 N4 64.40(14) . . ?
O9 Dy2 O2 97.53(13) . . ?
O9 Dy2 O5 74.17(13) . . ?
O9 Dy2 O10 72.54(13) . . ?
O9 Dy2 O12 148.42(15) . . ?
O9 Dy2 N3 133.82(14) . . ?
O9 Dy2 N4 72.90(14) . . ?
O10 Dy2 O2 94.12(13) . . ?
O10 Dy2 O5 137.53(14) . . ?
O10 Dy2 O12 138.03(15) . . ?
O10 Dy2 N3 68.53(14) . . ?
O10 Dy2 N4 127.06(14) . . ?
O12 Dy2 O2 88.98(14) . . ?
O12 Dy2 O5 80.88(15) . . ?
O12 Dy2 N3 76.27(15) . . ?
O12 Dy2 N4 79.04(15) . . ?
N4 Dy2 N3 152.60(15) . . ?
C1 O1 Dy1 141.2(4) . . ?
Dy2 O2 Dy1 115.17(15) . . ?
C8 O2 Dy1 116.0(3) . . ?
C8 O2 Dy2 127.1(3) . . ?
N3 O3 H3 109.5 . . ?
C11 O4 Dy2 142.1(4) . . ?
Dy1 O5 Dy2 114.82(14) . . ?
C18 O5 Dy1 127.0(3) . . ?
C18 O5 Dy2 117.2(3) . . ?
N6 O6 H6 109.5 . . ?
C27 O7 Dy1 132.2(4) . . ?
C29 O8 Dy1 132.9(4) . . ?
C42 O9 Dy2 131.4(3) . . ?
C44 O10 Dy2 129.6(4) . . ?
C51 O11 Dy1 139.5(4) . . ?
C54 O12 Dy2 141.0(4) . . ?
N2 N1 Dy1 116.3(3) . . ?
C7 N1 Dy1 132.3(4) . . ?
C7 N1 N2 111.0(5) . . ?
C8 N2 N1 111.7(5) . . ?
O3 N3 Dy2 129.0(3) . . ?
C9 N3 Dy2 117.1(4) . . ?
C9 N3 O3 112.6(5) . . ?
N5 N4 Dy2 116.5(3) . . ?
C17 N4 Dy2 131.9(4) . . ?
C17 N4 N5 111.2(4) . . ?
C18 N5 N4 112.4(4) . . ?
O6 N6 Dy1 129.6(3) . . ?
C19 N6 Dy1 117.0(3) . . ?
C19 N6 O6 111.3(4) . . ?
C51 N7 C52 121.5(6) . . ?
C51 N7 C53 122.1(6) . . ?
C53 N7 C52 116.4(6) . . ?
C54 N8 C55 123.1(7) . . ?
C54 N8 C56 119.4(6) . . ?
C55 N8 C56 117.5(7) . . ?
O1 C1 C2 120.0(5) . . ?
O1 C1 C6 122.5(5) . . ?
C6 C1 C2 117.5(5) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.5(6) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3A 119.5 . . ?
C2 C3 C4 120.9(6) . . ?
C4 C3 H3A 119.5 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(6) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.9(6) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C7 123.6(5) . . ?
C5 C6 C1 119.4(5) . . ?
C5 C6 C7 116.7(5) . . ?
N1 C7 C6 125.7(5) . . ?
N1 C7 H7 117.1 . . ?
C6 C7 H7 117.1 . . ?
O2 C8 C9 117.3(5) . . ?
N2 C8 O2 126.8(5) . . ?
N2 C8 C9 115.9(5) . . ?
N3 C9 C8 114.3(5) . . ?
N3 C9 C10 125.3(5) . . ?
C8 C9 C10 120.4(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O4 C11 C12 120.8(6) . . ?
O4 C11 C16 122.0(5) . . ?
C12 C11 C16 117.2(6) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 C11 122.4(6) . . ?
C13 C12 H12 118.8 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 120.9(6) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 121.0 . . ?
C15 C14 C13 118.1(6) . . ?
C15 C14 H14 121.0 . . ?
C14 C15 H15 118.8 . . ?
C14 C15 C16 122.4(6) . . ?
C16 C15 H15 118.8 . . ?
C11 C16 C17 123.6(5) . . ?
C15 C16 C11 119.0(5) . . ?
C15 C16 C17 117.1(5) . . ?
N4 C17 C16 126.3(5) . . ?
N4 C17 H17 116.9 . . ?
C16 C17 H17 116.9 . . ?
O5 C18 C19 117.6(5) . . ?
N5 C18 O5 126.1(5) . . ?
N5 C18 C19 116.2(5) . . ?
N6 C19 C18 113.9(5) . . ?
N6 C19 C20 123.9(5) . . ?
C20 C19 C18 122.2(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21 119.7 . . ?
C22 C21 C26 120.5(6) . . ?
C26 C21 H21 119.7 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.3(7) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.5 . . ?
C24 C23 C22 119.1(7) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.9(6) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.9(6) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C27 117.9(5) . . ?
C25 C26 C21 118.4(6) . . ?
C25 C26 C27 123.7(5) . . ?
O7 C27 C26 115.8(5) . . ?
O7 C27 C28 124.2(5) . . ?
C28 C27 C26 120.0(5) . . ?
C27 C28 H28 118.5 . . ?
C29 C28 C27 123.1(5) . . ?
C29 C28 H28 118.5 . . ?
O8 C29 C28 124.4(5) . . ?
O8 C29 C30 115.4(5) . . ?
C28 C29 C30 120.2(5) . . ?
C31 C30 C29 122.6(5) . . ?
C35 C30 C29 119.0(5) . . ?
C35 C30 C31 118.4(5) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.7(6) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.1(6) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.1(6) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.9(6) . . ?
C35 C34 H34 120.1 . . ?
C30 C35 H35 119.6 . . ?
C34 C35 C30 120.7(6) . . ?
C34 C35 H35 119.6 . . ?
C37 C36 H36 119.9 . . ?
C41 C36 H36 119.9 . . ?
C41 C36 C37 120.2(6) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(6) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.3(6) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.9(6) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.3(6) . . ?
C41 C40 H40 119.9 . . ?
C36 C41 C40 119.1(5) . . ?
C36 C41 C42 119.4(5) . . ?
C40 C41 C42 121.5(5) . . ?
O9 C42 C41 116.0(5) . . ?
O9 C42 C43 123.4(5) . . ?
C43 C42 C41 120.6(5) . . ?
C42 C43 H43 117.8 . . ?
C44 C43 C42 124.4(5) . . ?
C44 C43 H43 117.8 . . ?
O10 C44 C43 124.4(5) . . ?
O10 C44 C45 115.6(5) . . ?
C43 C44 C45 120.0(5) . . ?
C46 C45 C44 118.2(5) . . ?
C46 C45 C50 118.4(6) . . ?
C50 C45 C44 123.4(6) . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.8(7) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.8(8) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.2(7) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 120.1 . . ?
C48 C49 C50 119.8(6) . . ?
C50 C49 H49 120.1 . . ?
C45 C50 H50 119.5 . . ?
C49 C50 C45 121.0(6) . . ?
C49 C50 H50 119.5 . . ?
O11 C51 N7 125.4(6) . . ?
O11 C51 H51 117.3 . . ?
N7 C51 H51 117.3 . . ?
N7 C52 H52A 109.5 . . ?
N7 C52 H52B 109.5 . . ?
N7 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N7 C53 H53A 109.5 . . ?
N7 C53 H53B 109.5 . . ?
N7 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O12 C54 N8 124.0(6) . . ?
O12 C54 H54 118.0 . . ?
N8 C54 H54 118.0 . . ?
N8 C55 H55A 109.5 . . ?
N8 C55 H55B 109.5 . . ?
N8 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N8 C56 H56A 109.5 . . ?
N8 C56 H56B 109.5 . . ?
N8 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C57 O13 H13A 109.5 . . ?
O13 C57 H57A 109.5 . . ?
O13 C57 H57B 109.5 . . ?
O13 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 O14 H14A 109.5 . . ?
O14 C58 H58A 109.5 . . ?
O14 C58 H58B 109.5 . . ?
O14 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C1 C2 -156.4(5) . . . . ?
Dy1 O1 C1 C6 23.7(10) . . . . ?
Dy1 O2 C8 N2 -21.3(7) . . . . ?
Dy1 O2 C8 C9 157.4(4) . . . . ?
Dy1 O5 C18 N5 -173.6(4) . . . . ?
Dy1 O5 C18 C19 9.5(6) . . . . ?
Dy1 O7 C27 C26 152.2(4) . . . . ?
Dy1 O7 C27 C28 -28.3(9) . . . . ?
Dy1 O8 C29 C28 23.2(9) . . . . ?
Dy1 O8 C29 C30 -157.2(4) . . . . ?
Dy1 O11 C51 N7 179.4(5) . . . . ?
Dy1 N1 N2 C8 11.5(5) . . . . ?
Dy1 N1 C7 C6 2.0(8) . . . . ?
Dy1 N6 C19 C18 -15.3(6) . . . . ?
Dy1 N6 C19 C20 165.8(5) . . . . ?
Dy2 O2 C8 N2 174.4(4) . . . . ?
Dy2 O2 C8 C9 -6.8(6) . . . . ?
Dy2 O4 C11 C12 158.7(5) . . . . ?
Dy2 O4 C11 C16 -21.1(10) . . . . ?
Dy2 O5 C18 N5 17.9(7) . . . . ?
Dy2 O5 C18 C19 -159.0(4) . . . . ?
Dy2 O9 C42 C41 154.9(4) . . . . ?
Dy2 O9 C42 C43 -24.8(8) . . . . ?
Dy2 O10 C44 C43 30.8(8) . . . . ?
Dy2 O10 C44 C45 -148.5(4) . . . . ?
Dy2 O12 C54 N8 179.7(5) . . . . ?
Dy2 N3 C9 C8 13.7(6) . . . . ?
Dy2 N3 C9 C10 -167.7(5) . . . . ?
Dy2 N4 N5 C18 -11.2(5) . . . . ?
Dy2 N4 C17 C16 -1.5(9) . . . . ?
O1 C1 C2 C3 -178.3(6) . . . . ?
O1 C1 C6 C5 177.2(5) . . . . ?
O1 C1 C6 C7 -9.2(9) . . . . ?
O2 C8 C9 N3 -6.0(7) . . . . ?
O2 C8 C9 C10 175.3(5) . . . . ?
O3 N3 C9 C8 -178.3(5) . . . . ?
O3 N3 C9 C10 0.4(9) . . . . ?
O4 C11 C12 C13 178.6(6) . . . . ?
O4 C11 C16 C15 -177.6(5) . . . . ?
O4 C11 C16 C17 8.5(9) . . . . ?
O5 C18 C19 N6 5.7(7) . . . . ?
O5 C18 C19 C20 -175.4(5) . . . . ?
O6 N6 C19 C18 179.4(4) . . . . ?
O6 N6 C19 C20 0.6(8) . . . . ?
O7 C27 C28 C29 0.4(10) . . . . ?
O8 C29 C30 C31 -158.7(6) . . . . ?
O8 C29 C30 C35 19.6(8) . . . . ?
O9 C42 C43 C44 -4.1(10) . . . . ?
O10 C44 C45 C46 17.3(9) . . . . ?
O10 C44 C45 C50 -162.2(6) . . . . ?
N1 N2 C8 O2 6.2(7) . . . . ?
N1 N2 C8 C9 -172.6(4) . . . . ?
N2 N1 C7 C6 -170.2(5) . . . . ?
N2 C8 C9 N3 172.9(5) . . . . ?
N2 C8 C9 C10 -5.9(8) . . . . ?
N4 N5 C18 O5 -4.0(7) . . . . ?
N4 N5 C18 C19 172.9(4) . . . . ?
N5 N4 C17 C16 171.1(5) . . . . ?
N5 C18 C19 N6 -171.5(5) . . . . ?
N5 C18 C19 C20 7.4(8) . . . . ?
C1 C2 C3 C4 0.7(10) . . . . ?
C1 C6 C7 N1 -1.7(9) . . . . ?
C2 C1 C6 C5 -2.6(8) . . . . ?
C2 C1 C6 C7 170.9(5) . . . . ?
C2 C3 C4 C5 -1.9(10) . . . . ?
C3 C4 C5 C6 0.8(9) . . . . ?
C4 C5 C6 C1 1.5(8) . . . . ?
C4 C5 C6 C7 -172.5(5) . . . . ?
C5 C6 C7 N1 172.1(5) . . . . ?
C6 C1 C2 C3 1.6(9) . . . . ?
C7 N1 N2 C8 -175.0(5) . . . . ?
C11 C12 C13 C14 -0.7(10) . . . . ?
C11 C16 C17 N4 0.9(9) . . . . ?
C12 C11 C16 C15 2.5(8) . . . . ?
C12 C11 C16 C17 -171.3(5) . . . . ?
C12 C13 C14 C15 1.8(10) . . . . ?
C13 C14 C15 C16 -0.7(9) . . . . ?
C14 C15 C16 C11 -1.5(9) . . . . ?
C14 C15 C16 C17 172.8(5) . . . . ?
C15 C16 C17 N4 -173.1(5) . . . . ?
C16 C11 C12 C13 -1.5(9) . . . . ?
C17 N4 N5 C18 175.0(5) . . . . ?
C21 C22 C23 C24 -0.2(13) . . . . ?
C21 C26 C27 O7 -11.1(8) . . . . ?
C21 C26 C27 C28 169.3(6) . . . . ?
C22 C21 C26 C25 0.1(10) . . . . ?
C22 C21 C26 C27 -179.0(7) . . . . ?
C22 C23 C24 C25 0.4(13) . . . . ?
C23 C24 C25 C26 -0.3(12) . . . . ?
C24 C25 C26 C21 0.1(10) . . . . ?
C24 C25 C26 C27 179.1(6) . . . . ?
C25 C26 C27 O7 169.8(6) . . . . ?
C25 C26 C27 C28 -9.8(9) . . . . ?
C26 C21 C22 C23 -0.1(12) . . . . ?
C26 C27 C28 C29 179.9(5) . . . . ?
C27 C28 C29 O8 2.2(10) . . . . ?
C27 C28 C29 C30 -177.4(5) . . . . ?
C28 C29 C30 C31 21.0(9) . . . . ?
C28 C29 C30 C35 -160.8(6) . . . . ?
C29 C30 C31 C32 177.3(6) . . . . ?
C29 C30 C35 C34 -178.1(6) . . . . ?
C30 C31 C32 C33 0.1(10) . . . . ?
C31 C30 C35 C34 0.2(9) . . . . ?
C31 C32 C33 C34 1.4(11) . . . . ?
C32 C33 C34 C35 -2.2(11) . . . . ?
C33 C34 C35 C30 1.4(10) . . . . ?
C35 C30 C31 C32 -0.9(10) . . . . ?
C36 C37 C38 C39 -0.1(11) . . . . ?
C36 C41 C42 O9 -22.4(8) . . . . ?
C36 C41 C42 C43 157.3(6) . . . . ?
C37 C36 C41 C40 0.3(9) . . . . ?
C37 C36 C41 C42 177.6(6) . . . . ?
C37 C38 C39 C40 0.8(11) . . . . ?
C38 C39 C40 C41 -1.0(10) . . . . ?
C39 C40 C41 C36 0.4(9) . . . . ?
C39 C40 C41 C42 -176.8(6) . . . . ?
C40 C41 C42 O9 154.9(6) . . . . ?
C40 C41 C42 C43 -25.4(9) . . . . ?
C41 C36 C37 C38 -0.5(10) . . . . ?
C41 C42 C43 C44 176.2(5) . . . . ?
C42 C43 C44 O10 0.7(10) . . . . ?
C42 C43 C44 C45 180.0(6) . . . . ?
C43 C44 C45 C46 -162.0(7) . . . . ?
C43 C44 C45 C50 18.6(9) . . . . ?
C44 C45 C46 C47 179.5(9) . . . . ?
C44 C45 C50 C49 -179.2(6) . . . . ?
C45 C46 C47 C48 -0.1(17) . . . . ?
C46 C45 C50 C49 1.4(10) . . . . ?
C46 C47 C48 C49 0.8(17) . . . . ?
C47 C48 C49 C50 -0.4(13) . . . . ?
C48 C49 C50 C45 -0.7(11) . . . . ?
C50 C45 C46 C47 -1.0(13) . . . . ?
C52 N7 C51 O11 -178.8(7) . . . . ?
C53 N7 C51 O11 -0.6(10) . . . . ?
C55 N8 C54 O12 0.8(11) . . . . ?
C56 N8 C54 O12 -179.8(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.582(9)
2 0.418(9)

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1812559'
_audit_update_record             
;
2018-04-30 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;
_audit_creation_date             2017-01-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2014/8
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C52 H48 N6 O12 Tb2, C H4 O'
_chemical_formula_sum            'C53 H52 N6 O13 Tb2'
_chemical_formula_weight         1298.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.2673(14)
_cell_length_b                   8.9523(9)
_cell_length_c                   22.256(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.579(2)
_cell_angle_gamma                90
_cell_volume                     2640.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7226
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.702
_shelx_estimated_absorpt_T_min   0.612
_exptl_absorpt_coefficient_mu    2.725
_exptl_absorpt_correction_T_max  0.7016
_exptl_absorpt_correction_T_min  0.6117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27449
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         3.074
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4141
_reflns_number_total             4651
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.901
_refine_diff_density_min         -1.923
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         4651
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²+18.2089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1025
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H3 of O3
 At 1.5 times of:
  All C(H,H,H) groups, H7A of O7, H6 of O6
2. Restrained distances
 O3-H3
 0.85 with sigma of 0.01
 O6-H6
 0.87 with sigma of 0.01
 C26-H6
 1.897889 with sigma of 0.02
 Tb1-H6
 2.955498 with sigma of 0.02
3. Others
 Fixed Sof: O7(0.5) H7A(0.5) C27(0.5) H27A(0.5) H27B(0.5) H27C(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C4(H4), C5(H5), C7(H7), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
4.b Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6)
4.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
4.d Idealised tetrahedral OH refined as rotating group:
 O7(H7A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.88051(2) 0.61362(3) 0.96899(2) 0.03755(11) Uani 1 1 d D . . . .
O1 O 0.7712(5) 0.8033(6) 0.9741(2) 0.0753(17) Uani 1 1 d . . . . .
O2 O 1.0584(3) 0.6166(4) 0.99353(16) 0.0396(9) Uani 1 1 d . . . . .
O3 O 1.3558(5) 0.5528(9) 0.9834(3) 0.092(2) Uani 1 1 d D . . . .
H3 H 1.363(8) 0.458(2) 0.982(5) 0.111 Uiso 1 1 d DR . . . .
O4 O 0.9601(3) 0.5389(4) 0.88239(15) 0.0356(8) Uani 1 1 d . . . . .
O5 O 0.7582(3) 0.5649(5) 0.89504(17) 0.0455(10) Uani 1 1 d . . . . .
O6 O 0.8979(3) 0.6621(5) 1.07628(16) 0.0442(10) Uani 1 1 d D . . . .
H6 H 0.938(4) 0.602(5) 1.0977(8) 0.066 Uiso 1 1 d DR . . . .
N1 N 0.9755(6) 0.8465(6) 0.9443(2) 0.066(2) Uani 1 1 d . . . . .
N2 N 1.0815(6) 0.8426(7) 0.9455(2) 0.0633(17) Uani 1 1 d . . . . .
N3 N 1.2526(5) 0.5684(7) 0.9856(2) 0.0566(15) Uani 1 1 d . . . . .
C1 C 0.7611(5) 0.9245(5) 0.9336(2) 0.075(3) Uani 1 1 d . . . . .
C2 C 0.6633(4) 0.9604(7) 0.9138(3) 0.105(4) Uani 1 1 d G . . . .
H2 H 0.6083 0.9009 0.9256 0.126 Uiso 1 1 calc R . . . .
C3 C 0.6459(4) 1.0833(8) 0.8766(3) 0.101(3) Uani 1 1 d G . . . .
H3A H 0.5790 1.1078 0.8630 0.121 Uiso 1 1 calc R . . . .
C4 C 0.7263(6) 1.1704(6) 0.8592(3) 0.100(3) Uani 1 1 d G . . . .
H4 H 0.7144 1.2544 0.8338 0.120 Uiso 1 1 calc R . . . .
C5 C 0.8242(5) 1.1345(6) 0.8791(3) 0.097(4) Uani 1 1 d G . . . .
H5 H 0.8791 1.1940 0.8673 0.117 Uiso 1 1 calc R . . . .
C6 C 0.8416(4) 1.0116(6) 0.9163(2) 0.077(3) Uani 1 1 d G . . . .
C7 C 0.9406(8) 0.9746(8) 0.9275(3) 0.078(3) Uani 1 1 d . . . . .
H7 H 0.9887 1.0517 0.9225 0.093 Uiso 1 1 calc R . . . .
C8 C 1.1138(6) 0.7213(7) 0.9698(2) 0.0515(18) Uani 1 1 d . . . . .
C9 C 1.2240(6) 0.6982(9) 0.9697(3) 0.062(2) Uani 1 1 d . . . . .
C10 C 1.2916(8) 0.8208(12) 0.9497(4) 0.100(4) Uani 1 1 d . . . . .
H10A H 1.3329 0.8573 0.9843 0.149 Uiso 1 1 calc GR . . . .
H10B H 1.2506 0.9029 0.9328 0.149 Uiso 1 1 calc GR . . . .
H10C H 1.3357 0.7824 0.9191 0.149 Uiso 1 1 calc GR . . . .
C11 C 1.1068(4) 0.5965(7) 0.7968(3) 0.0406(13) Uani 1 1 d . . . . .
H11 H 1.1133 0.6578 0.8316 0.049 Uiso 1 1 calc R . . . .
C12 C 1.1859(5) 0.5870(8) 0.7580(3) 0.0510(16) Uani 1 1 d . . . . .
H12 H 1.2455 0.6438 0.7658 0.061 Uiso 1 1 calc R . . . .
C13 C 1.1781(5) 0.4949(9) 0.7081(3) 0.0561(18) Uani 1 1 d . . . . .
H13 H 1.2321 0.4887 0.6816 0.067 Uiso 1 1 calc R . . . .
C14 C 1.0912(5) 0.4119(10) 0.6969(3) 0.0581(19) Uani 1 1 d . . . . .
H14 H 1.0864 0.3472 0.6630 0.070 Uiso 1 1 calc R . . . .
C15 C 1.0111(4) 0.4228(8) 0.7348(3) 0.0480(16) Uani 1 1 d . . . . .
H15 H 0.9515 0.3662 0.7267 0.058 Uiso 1 1 calc R . . . .
C16 C 1.0183(4) 0.5166(7) 0.7846(2) 0.0347(12) Uani 1 1 d . . . . .
C17 C 0.9336(4) 0.5320(6) 0.8261(2) 0.0319(11) Uani 1 1 d . . . . .
C18 C 0.8351(4) 0.5379(7) 0.8029(2) 0.0385(13) Uani 1 1 d . . . . .
H18 H 0.8240 0.5365 0.7605 0.046 Uiso 1 1 calc R . . . .
C19 C 0.7505(4) 0.5459(7) 0.8389(3) 0.0393(13) Uani 1 1 d . . . . .
C20 C 0.6460(4) 0.5253(7) 0.8120(3) 0.0439(14) Uani 1 1 d . . . . .
C21 C 0.6265(5) 0.4728(9) 0.7541(3) 0.0550(18) Uani 1 1 d . . . . .
H21 H 0.6808 0.4579 0.7282 0.066 Uiso 1 1 calc R . . . .
C22 C 0.5288(5) 0.4417(10) 0.7334(4) 0.067(2) Uani 1 1 d . . . . .
H22 H 0.5161 0.4073 0.6934 0.081 Uiso 1 1 calc R . . . .
C23 C 0.4499(5) 0.4604(10) 0.7709(4) 0.073(2) Uani 1 1 d . . . . .
H23 H 0.3831 0.4367 0.7570 0.088 Uiso 1 1 calc R . . . .
C24 C 0.4679(5) 0.5135(9) 0.8283(4) 0.068(2) Uani 1 1 d . . . . .
H24 H 0.4131 0.5289 0.8536 0.082 Uiso 1 1 calc R . . . .
C25 C 0.5653(5) 0.5448(8) 0.8495(3) 0.0547(17) Uani 1 1 d . . . . .
H25 H 0.5772 0.5794 0.8896 0.066 Uiso 1 1 calc R . . . .
C26 C 0.8329(6) 0.7330(9) 1.1166(3) 0.0599(19) Uani 1 1 d D . . . .
H26A H 0.8022 0.8213 1.0972 0.090 Uiso 1 1 calc GR . . . .
H26B H 0.8718 0.7633 1.1530 0.090 Uiso 1 1 calc GR . . . .
H26C H 0.7797 0.6631 1.1273 0.090 Uiso 1 1 calc GR . . . .
O7 O 0.3954(6) 0.2869(10) 0.9945(4) 0.050(2) Uani 0.5 1 d . . P . .
H7A H 0.3411 0.2438 1.0018 0.075 Uiso 0.5 1 calc GR . P . .
C27 C 0.4425(9) 0.2111(15) 0.9493(6) 0.048(3) Uani 0.5 1 d . . P . .
H27A H 0.5100 0.2528 0.9446 0.072 Uiso 0.5 1 calc GR . P . .
H27B H 0.4025 0.2218 0.9114 0.072 Uiso 0.5 1 calc GR . P . .
H27C H 0.4481 0.1050 0.9598 0.072 Uiso 0.5 1 calc GR . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 Tb1 3.9628(7) 3_767 ?
Tb1 O1 2.239(5) . ?
Tb1 O2 2.354(4) 3_767 ?
Tb1 O2 2.398(4) . ?
Tb1 O4 2.337(4) . ?
Tb1 O5 2.300(4) . ?
Tb1 O6 2.428(4) . ?
Tb1 N1 2.510(6) . ?
Tb1 N3 2.637(5) 3_767 ?
O1 C1 1.414(7) . ?
O2 Tb1 2.354(4) 3_767 ?
O2 C8 1.316(7) . ?
O3 H3 0.853(10) . ?
O3 N3 1.379(9) . ?
O4 C17 1.286(6) . ?
O5 C19 1.261(7) . ?
O6 H6 0.877(10) . ?
O6 C26 1.422(7) . ?
N1 N2 1.406(10) . ?
N1 C7 1.285(9) . ?
N2 C8 1.279(9) . ?
N3 Tb1 2.637(5) 3_767 ?
N3 C9 1.269(10) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C3 H3A 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C6 C7 1.367(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.477(11) . ?
C9 C10 1.497(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.390(9) . ?
C11 C16 1.391(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(8) . ?
C16 C17 1.493(7) . ?
C17 C18 1.384(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.410(8) . ?
C19 C20 1.496(8) . ?
C20 C21 1.387(9) . ?
C20 C25 1.398(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(10) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O7 H7A 0.8400 . ?
O7 C27 1.386(15) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
O1 Tb1 Tb1 151.80(13) . 3_767 ?
O1 Tb1 O2 149.25(19) . 3_767 ?
O1 Tb1 O2 127.78(18) . . ?
O1 Tb1 O4 125.25(17) . . ?
O1 Tb1 O5 75.10(17) . . ?
O1 Tb1 O6 81.21(16) . . ?
O1 Tb1 N1 73.4(3) . . ?
O1 Tb1 N3 90.1(2) . 3_767 ?
O2 Tb1 Tb1 33.85(10) 3_767 3_767 ?
O2 Tb1 Tb1 33.15(9) . 3_767 ?
O2 Tb1 O2 67.01(15) 3_767 . ?
O2 Tb1 O6 74.03(13) . . ?
O2 Tb1 O6 78.00(13) 3_767 . ?
O2 Tb1 N1 129.5(2) 3_767 . ?
O2 Tb1 N1 62.75(19) . . ?
O2 Tb1 N3 63.22(19) 3_767 3_767 ?
O2 Tb1 N3 126.08(17) . 3_767 ?
O4 Tb1 Tb1 75.89(9) . 3_767 ?
O4 Tb1 O2 83.12(13) . 3_767 ?
O4 Tb1 O2 73.42(13) . . ?
O4 Tb1 O6 146.71(14) . . ?
O4 Tb1 N1 78.88(17) . . ?
O4 Tb1 N3 118.30(16) . 3_767 ?
O5 Tb1 Tb1 132.80(11) . 3_767 ?
O5 Tb1 O2 107.95(15) . 3_767 ?
O5 Tb1 O2 145.11(13) . . ?
O5 Tb1 O4 71.69(13) . . ?
O5 Tb1 O6 140.40(14) . . ?
O5 Tb1 N1 110.21(17) . . ?
O5 Tb1 N3 72.17(17) . 3_767 ?
O6 Tb1 Tb1 73.14(10) . 3_767 ?
O6 Tb1 N1 92.33(15) . . ?
O6 Tb1 N3 76.69(16) . 3_767 ?
N1 Tb1 Tb1 95.81(17) . 3_767 ?
N1 Tb1 N3 161.6(2) . 3_767 ?
N3 Tb1 Tb1 95.09(16) 3_767 3_767 ?
C1 O1 Tb1 126.3(4) . . ?
Tb1 O2 Tb1 112.99(15) 3_767 . ?
C8 O2 Tb1 118.6(4) . . ?
C8 O2 Tb1 125.1(4) . 3_767 ?
N3 O3 H3 102(8) . . ?
C17 O4 Tb1 134.6(3) . . ?
C19 O5 Tb1 139.3(4) . . ?
Tb1 O6 H6 116.9(15) . . ?
C26 O6 Tb1 131.8(4) . . ?
C26 O6 H6 107.3(16) . . ?
N2 N1 Tb1 119.1(4) . . ?
C7 N1 Tb1 128.9(7) . . ?
C7 N1 N2 112.0(7) . . ?
C8 N2 N1 110.2(6) . . ?
O3 N3 Tb1 129.4(5) . 3_767 ?
C9 N3 Tb1 118.4(5) . 3_767 ?
C9 N3 O3 111.6(6) . . ?
C2 C1 O1 116.1(5) . . ?
C2 C1 C6 120.0 . . ?
C6 C1 O1 123.8(5) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C7 C6 C1 123.8(5) . . ?
C7 C6 C5 115.7(5) . . ?
N1 C7 C6 126.8(8) . . ?
N1 C7 H7 116.6 . . ?
C6 C7 H7 116.6 . . ?
O2 C8 C9 118.2(6) . . ?
N2 C8 O2 126.3(7) . . ?
N2 C8 C9 115.5(7) . . ?
N3 C9 C8 114.3(6) . . ?
N3 C9 C10 125.3(9) . . ?
C8 C9 C10 120.3(8) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C16 120.1(6) . . ?
C16 C11 H11 120.0 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(6) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(6) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.3(6) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(6) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C17 119.0(5) . . ?
C15 C16 C11 119.5(5) . . ?
C15 C16 C17 121.5(5) . . ?
O4 C17 C16 115.2(5) . . ?
O4 C17 C18 125.0(5) . . ?
C18 C17 C16 119.8(4) . . ?
C17 C18 H18 118.2 . . ?
C17 C18 C19 123.5(5) . . ?
C19 C18 H18 118.2 . . ?
O5 C19 C18 122.6(5) . . ?
O5 C19 C20 116.4(5) . . ?
C18 C19 C20 120.9(5) . . ?
C21 C20 C19 123.0(5) . . ?
C21 C20 C25 118.8(6) . . ?
C25 C20 C19 117.8(6) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(6) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(7) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(7) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(7) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 119.9(7) . . ?
C24 C25 H25 120.0 . . ?
O6 C26 H26A 109.5 . . ?
O6 C26 H26B 109.5 . . ?
O6 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 O7 H7A 109.5 . . ?
O7 C27 H27A 109.5 . . ?
O7 C27 H27B 109.5 . . ?
O7 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O7 0.853(10) 1.62(3) 2.449(13) 165(12) 1_655

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 C1 C2 133.3(4) . . . . ?
Tb1 O1 C1 C6 -50.6(6) . . . . ?
Tb1 O2 C8 N2 175.0(4) 3_767 . . . ?
Tb1 O2 C8 N2 16.9(7) . . . . ?
Tb1 O2 C8 C9 -3.9(7) 3_767 . . . ?
Tb1 O2 C8 C9 -162.0(4) . . . . ?
Tb1 O4 C17 C16 163.7(4) . . . . ?
Tb1 O4 C17 C18 -16.3(9) . . . . ?
Tb1 O5 C19 C18 6.2(10) . . . . ?
Tb1 O5 C19 C20 -176.3(4) . . . . ?
Tb1 N1 N2 C8 -11.1(6) . . . . ?
Tb1 N1 C7 C6 -3.6(11) . . . . ?
Tb1 N3 C9 C8 -9.5(7) 3_767 . . . ?
Tb1 N3 C9 C10 172.7(6) 3_767 . . . ?
O1 C1 C2 C3 176.3(5) . . . . ?
O1 C1 C6 C5 -176.0(5) . . . . ?
O1 C1 C6 C7 12.2(7) . . . . ?
O2 C8 C9 N3 9.0(8) . . . . ?
O2 C8 C9 C10 -173.0(6) . . . . ?
O3 N3 C9 C8 178.7(5) . . . . ?
O3 N3 C9 C10 0.8(10) . . . . ?
O4 C17 C18 C19 -2.8(10) . . . . ?
O5 C19 C20 C21 -166.1(7) . . . . ?
O5 C19 C20 C25 6.8(9) . . . . ?
N1 N2 C8 O2 -3.4(8) . . . . ?
N1 N2 C8 C9 175.5(5) . . . . ?
N2 N1 C7 C6 173.6(6) . . . . ?
N2 C8 C9 N3 -170.0(6) . . . . ?
N2 C8 C9 C10 8.0(9) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C6 C7 N1 14.5(10) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C1 C6 C7 -171.8(6) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C4 C5 C6 C7 172.4(6) . . . . ?
C5 C6 C7 N1 -157.6(6) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C7 N1 N2 C8 171.4(5) . . . . ?
C11 C12 C13 C14 -0.1(11) . . . . ?
C11 C16 C17 O4 -39.5(7) . . . . ?
C11 C16 C17 C18 140.6(6) . . . . ?
C12 C11 C16 C15 2.5(9) . . . . ?
C12 C11 C16 C17 -178.4(5) . . . . ?
C12 C13 C14 C15 1.3(11) . . . . ?
C13 C14 C15 C16 -0.5(11) . . . . ?
C14 C15 C16 C11 -1.3(10) . . . . ?
C14 C15 C16 C17 179.5(6) . . . . ?
C15 C16 C17 O4 139.7(6) . . . . ?
C15 C16 C17 C18 -40.3(8) . . . . ?
C16 C11 C12 C13 -1.7(10) . . . . ?
C16 C17 C18 C19 177.2(6) . . . . ?
C17 C18 C19 O5 8.0(10) . . . . ?
C17 C18 C19 C20 -169.3(6) . . . . ?
C18 C19 C20 C21 11.4(10) . . . . ?
C18 C19 C20 C25 -175.7(6) . . . . ?
C19 C20 C21 C22 173.5(7) . . . . ?
C19 C20 C25 C24 -174.0(7) . . . . ?
C20 C21 C22 C23 -1.1(14) . . . . ?
C21 C20 C25 C24 -0.8(11) . . . . ?
C21 C22 C23 C24 1.6(15) . . . . ?
C22 C23 C24 C25 -1.7(14) . . . . ?
C23 C24 C25 C20 1.3(13) . . . . ?
C25 C20 C21 C22 0.7(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1812556'
_audit_update_record             
;
2018-04-30 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;
_audit_creation_date             2017-09-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/8
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H54 N8 Nd2 O12, 2(C H4 O)'
_chemical_formula_sum            'C58 H62 N8 Nd2 O14'
_chemical_formula_weight         1383.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.4749(15)
_cell_length_b                   24.069(4)
_cell_length_c                   13.944(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.472(3)
_cell_angle_gamma                90
_cell_volume                     3016.3(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9578
_cell_measurement_temperature    133.15
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_shelx_estimated_absorpt_T_max   0.790
_shelx_estimated_absorpt_T_min   0.718
_exptl_absorpt_coefficient_mu    1.772
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB(Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25980
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         3.080
_diffrn_ambient_temperature      133.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  "'Rigaku Xtalab P200"
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5057
_reflns_number_total             5307
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.284
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0302
_refine_ls_restrained_S_all      1.284
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0208P)²+4.7272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0735
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C4(H4), C5(H5), C7(H7), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3), O7(H7A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.46549(2) 0.56108(2) 0.39020(2) 0.01878(7) Uani 1 1 d . . . . .
O1 O 0.5009(3) 0.61664(9) 0.26358(18) 0.0269(6) Uani 1 1 d . . . . .
O2 O 0.5330(3) 0.46405(9) 0.43867(16) 0.0212(5) Uani 1 1 d . . . . .
O3 O 0.4970(3) 0.30060(10) 0.48242(19) 0.0347(7) Uani 1 1 d . . . . .
H3 H 0.4722 0.2945 0.5342 0.052 Uiso 1 1 calc GR . . . .
O4 O 0.2545(3) 0.50854(9) 0.29732(18) 0.0248(5) Uani 1 1 d . . . . .
O5 O 0.2504(3) 0.61893(10) 0.34672(18) 0.0273(6) Uani 1 1 d . . . . .
O6 O 0.7332(3) 0.57378(12) 0.4628(2) 0.0370(7) Uani 1 1 d . . . . .
N1 N 0.5490(3) 0.50069(11) 0.2643(2) 0.0195(6) Uani 1 1 d . . . . .
N2 N 0.5538(3) 0.44282(11) 0.2809(2) 0.0214(6) Uani 1 1 d . . . . .
N3 N 0.5070(3) 0.35752(11) 0.4694(2) 0.0252(7) Uani 1 1 d . . . . .
N4 N 0.9743(4) 0.57748(18) 0.5557(3) 0.0489(10) Uani 1 1 d . . . . .
C1 C 0.5177(4) 0.61530(14) 0.1729(3) 0.0228(7) Uani 1 1 d . . . . .
C2 C 0.4901(4) 0.66301(15) 0.1116(3) 0.0280(8) Uani 1 1 d . . . . .
H2 H 0.4584 0.6961 0.1359 0.034 Uiso 1 1 calc R . . . .
C3 C 0.5080(4) 0.66307(15) 0.0169(3) 0.0299(8) Uani 1 1 d . . . . .
H3A H 0.4866 0.6958 -0.0233 0.036 Uiso 1 1 calc R . . . .
C4 C 0.5567(4) 0.61589(15) -0.0196(3) 0.0274(8) Uani 1 1 d . . . . .
H4 H 0.5708 0.6162 -0.0841 0.033 Uiso 1 1 calc R . . . .
C5 C 0.5844(4) 0.56850(14) 0.0385(3) 0.0244(7) Uani 1 1 d . . . . .
H5 H 0.6189 0.5362 0.0136 0.029 Uiso 1 1 calc R . . . .
C6 C 0.5631(4) 0.56651(14) 0.1344(3) 0.0220(7) Uani 1 1 d . . . . .
C7 C 0.5783(4) 0.51278(14) 0.1820(2) 0.0203(7) Uani 1 1 d . . . . .
H7 H 0.6130 0.4834 0.1499 0.024 Uiso 1 1 calc R . . . .
C8 C 0.5403(4) 0.42973(13) 0.3678(2) 0.0197(7) Uani 1 1 d . . . . .
C9 C 0.5312(4) 0.36917(14) 0.3859(3) 0.0245(8) Uani 1 1 d . . . . .
C10 C 0.5466(5) 0.32657(15) 0.3117(3) 0.0390(10) Uani 1 1 d . . . . .
H10A H 0.6234 0.2996 0.3463 0.058 Uiso 1 1 calc GR . . . .
H10B H 0.5751 0.3449 0.2578 0.058 Uiso 1 1 calc GR . . . .
H10C H 0.4515 0.3073 0.2824 0.058 Uiso 1 1 calc GR . . . .
C11 C 0.1500(4) 0.42783(15) 0.1513(3) 0.0306(8) Uani 1 1 d . . . . .
H11 H 0.2524 0.4264 0.1900 0.037 Uiso 1 1 calc R . . . .
C12 C 0.0844(5) 0.38324(17) 0.0903(3) 0.0376(9) Uani 1 1 d . . . . .
H12 H 0.1426 0.3518 0.0861 0.045 Uiso 1 1 calc R . . . .
C13 C -0.0660(5) 0.38453(17) 0.0353(3) 0.0368(9) Uani 1 1 d . . . . .
H13 H -0.1114 0.3535 -0.0049 0.044 Uiso 1 1 calc R . . . .
C14 C -0.1488(5) 0.43051(18) 0.0392(3) 0.0395(10) Uani 1 1 d . . . . .
H14 H -0.2514 0.4316 0.0008 0.047 Uiso 1 1 calc R . . . .
C15 C -0.0833(4) 0.47562(17) 0.0991(3) 0.0341(9) Uani 1 1 d . . . . .
H15 H -0.1416 0.5075 0.1010 0.041 Uiso 1 1 calc R . . . .
C16 C 0.0660(4) 0.47465(15) 0.1559(3) 0.0245(8) Uani 1 1 d . . . . .
C17 C 0.1396(4) 0.52125(14) 0.2248(2) 0.0222(7) Uani 1 1 d . . . . .
C18 C 0.0794(4) 0.57489(15) 0.2068(3) 0.0287(8) Uani 1 1 d . . . . .
H18 H -0.0056 0.5804 0.1491 0.034 Uiso 1 1 calc R . . . .
C19 C 0.1362(4) 0.62061(15) 0.2683(3) 0.0245(8) Uani 1 1 d . . . . .
C20 C 0.0620(4) 0.67616(15) 0.2435(3) 0.0297(8) Uani 1 1 d . . . . .
C21 C -0.0809(5) 0.68313(16) 0.1769(3) 0.0335(9) Uani 1 1 d . . . . .
H21 H -0.1361 0.6516 0.1445 0.040 Uiso 1 1 calc R . . . .
C22 C -0.1443(5) 0.73576(17) 0.1571(3) 0.0412(10) Uani 1 1 d . . . . .
H22 H -0.2429 0.7401 0.1125 0.049 Uiso 1 1 calc R . . . .
C23 C -0.0638(6) 0.78130(19) 0.2023(4) 0.0563(13) Uani 1 1 d . . . . .
H23 H -0.1051 0.8174 0.1866 0.068 Uiso 1 1 calc R . . . .
C24 C 0.0763(7) 0.7750(2) 0.2703(5) 0.0754(19) Uani 1 1 d . . . . .
H24 H 0.1296 0.8066 0.3038 0.090 Uiso 1 1 calc R . . . .
C25 C 0.1404(6) 0.72259(19) 0.2902(4) 0.0587(15) Uani 1 1 d . . . . .
H25 H 0.2384 0.7186 0.3361 0.070 Uiso 1 1 calc R . . . .
C26 C 0.8322(4) 0.57378(16) 0.5442(3) 0.0318(9) Uani 1 1 d . . . . .
H26 H 0.8038 0.5709 0.6035 0.038 Uiso 1 1 calc R . . . .
C27 C 1.0855(7) 0.5786(4) 0.6563(5) 0.113(3) Uani 1 1 d . . . . .
H27A H 1.0353 0.5819 0.7076 0.170 Uiso 1 1 calc GR . . . .
H27B H 1.1519 0.6104 0.6613 0.170 Uiso 1 1 calc GR . . . .
H27C H 1.1436 0.5441 0.6673 0.170 Uiso 1 1 calc GR . . . .
C28 C 1.0316(7) 0.5833(3) 0.4726(5) 0.085(2) Uani 1 1 d . . . . .
H28A H 0.9512 0.5773 0.4089 0.128 Uiso 1 1 calc GR . . . .
H28B H 1.1104 0.5559 0.4790 0.128 Uiso 1 1 calc GR . . . .
H28C H 1.0723 0.6208 0.4731 0.128 Uiso 1 1 calc GR . . . .
O7 O 0.5783(5) 0.71289(12) 0.3563(2) 0.0544(10) Uani 1 1 d . . . . .
H7A H 0.5475 0.6838 0.3232 0.082 Uiso 1 1 calc GR . . . .
C29 C 0.7363(8) 0.7159(2) 0.3817(4) 0.079(2) Uani 1 1 d . . . . .
H29A H 0.7639 0.7161 0.3197 0.119 Uiso 1 1 calc GR . . . .
H29B H 0.7814 0.6836 0.4229 0.119 Uiso 1 1 calc GR . . . .
H29C H 0.7722 0.7500 0.4200 0.119 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O1 2.322(2) . ?
Nd1 O2 2.458(2) 3_666 ?
Nd1 O2 2.459(2) . ?
Nd1 O4 2.374(2) . ?
Nd1 O5 2.383(2) . ?
Nd1 O6 2.434(3) . ?
Nd1 N1 2.588(3) . ?
Nd1 N3 2.724(3) 3_666 ?
O1 C1 1.323(4) . ?
O2 Nd1 2.457(2) 3_666 ?
O2 C8 1.307(4) . ?
O3 H3 0.8400 . ?
O3 N3 1.389(4) . ?
O4 C17 1.267(4) . ?
O5 C19 1.273(4) . ?
O6 C26 1.222(5) . ?
N1 N2 1.410(4) . ?
N1 C7 1.297(4) . ?
N2 C8 1.297(4) . ?
N3 Nd1 2.724(3) 3_666 ?
N3 C9 1.286(5) . ?
N4 C26 1.308(5) . ?
N4 C27 1.463(7) . ?
N4 C28 1.433(6) . ?
C1 C2 1.406(5) . ?
C1 C6 1.414(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(5) . ?
C3 H3A 0.9500 . ?
C3 C4 1.383(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.415(5) . ?
C6 C7 1.440(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.487(5) . ?
C9 C10 1.497(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.388(5) . ?
C11 C16 1.393(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.367(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(5) . ?
C16 C17 1.498(5) . ?
C17 C18 1.402(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(5) . ?
C19 C20 1.499(5) . ?
C20 C21 1.389(5) . ?
C20 C25 1.385(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.370(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O7 H7A 0.8400 . ?
O7 C29 1.427(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
O1 Nd1 O2 131.93(8) . . ?
O1 Nd1 O2 157.26(8) . 3_666 ?
O1 Nd1 O4 101.03(9) . . ?
O1 Nd1 O5 77.75(9) . . ?
O1 Nd1 O6 82.04(9) . . ?
O1 Nd1 N1 70.06(8) . . ?
O1 Nd1 N3 97.38(8) . 3_666 ?
O2 Nd1 O2 65.07(9) 3_666 . ?
O2 Nd1 N1 62.88(8) . . ?
O2 Nd1 N1 127.68(8) 3_666 . ?
O2 Nd1 N3 60.60(8) 3_666 3_666 ?
O2 Nd1 N3 121.89(8) . 3_666 ?
O4 Nd1 O2 98.25(8) . 3_666 ?
O4 Nd1 O2 75.21(8) . . ?
O4 Nd1 O5 70.60(8) . . ?
O4 Nd1 O6 151.70(9) . . ?
O4 Nd1 N1 73.52(9) . . ?
O4 Nd1 N3 130.39(9) . 3_666 ?
O5 Nd1 O2 97.60(8) . 3_666 ?
O5 Nd1 O2 138.78(9) . . ?
O5 Nd1 O6 136.64(9) . . ?
O5 Nd1 N1 125.18(8) . . ?
O5 Nd1 N3 69.02(9) . 3_666 ?
O6 Nd1 O2 81.88(9) . . ?
O6 Nd1 O2 86.70(9) . 3_666 ?
O6 Nd1 N1 81.40(9) . . ?
O6 Nd1 N3 76.16(9) . 3_666 ?
N1 Nd1 N3 155.69(9) . 3_666 ?
C1 O1 Nd1 143.3(2) . . ?
Nd1 O2 Nd1 114.93(9) 3_666 . ?
C8 O2 Nd1 126.41(19) . 3_666 ?
C8 O2 Nd1 117.65(19) . . ?
N3 O3 H3 109.5 . . ?
C17 O4 Nd1 132.0(2) . . ?
C19 O5 Nd1 131.5(2) . . ?
C26 O6 Nd1 141.1(3) . . ?
N2 N1 Nd1 116.42(19) . . ?
C7 N1 Nd1 132.2(2) . . ?
C7 N1 N2 111.2(3) . . ?
C8 N2 N1 112.6(3) . . ?
O3 N3 Nd1 127.6(2) . 3_666 ?
C9 N3 Nd1 119.3(2) . 3_666 ?
C9 N3 O3 111.9(3) . . ?
C26 N4 C27 121.2(5) . . ?
C26 N4 C28 123.1(4) . . ?
C28 N4 C27 115.6(5) . . ?
O1 C1 C2 120.4(3) . . ?
O1 C1 C6 121.8(3) . . ?
C2 C1 C6 117.9(3) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.7(3) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3A 119.8 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.8(3) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 118.9(3) . . ?
C1 C6 C7 124.7(3) . . ?
C5 C6 C7 116.2(3) . . ?
N1 C7 C6 126.2(3) . . ?
N1 C7 H7 116.9 . . ?
C6 C7 H7 116.9 . . ?
O2 C8 C9 118.1(3) . . ?
N2 C8 O2 126.7(3) . . ?
N2 C8 C9 115.2(3) . . ?
N3 C9 C8 113.9(3) . . ?
N3 C9 C10 124.1(3) . . ?
C8 C9 C10 122.0(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11 119.9 . . ?
C12 C11 C16 120.1(4) . . ?
C16 C11 H11 119.9 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(4) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.7(4) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C17 118.6(3) . . ?
C15 C16 C11 118.8(3) . . ?
C15 C16 C17 122.5(3) . . ?
O4 C17 C16 116.1(3) . . ?
O4 C17 C18 124.3(3) . . ?
C18 C17 C16 119.6(3) . . ?
C17 C18 H18 117.9 . . ?
C19 C18 C17 124.1(3) . . ?
C19 C18 H18 117.9 . . ?
O5 C19 C18 124.2(3) . . ?
O5 C19 C20 115.8(3) . . ?
C18 C19 C20 120.1(3) . . ?
C21 C20 C19 123.3(4) . . ?
C25 C20 C19 117.9(4) . . ?
C25 C20 C21 118.8(4) . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.7(4) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.7(4) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(5) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 C24 120.2(5) . . ?
C20 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
O6 C26 N4 124.8(4) . . ?
O6 C26 H26 117.6 . . ?
N4 C26 H26 117.6 . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 O7 H7A 109.5 . . ?
O7 C29 H29A 109.5 . . ?
O7 C29 H29B 109.5 . . ?
O7 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O7 0.84 1.75 2.586(4) 175.8 3_666
O7 H7A O1 0.84 1.81 2.641(4) 172.6 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1 O1 C1 C2 159.8(3) . . . . ?
Nd1 O1 C1 C6 -20.1(6) . . . . ?
Nd1 O2 C8 N2 -173.0(3) 3_666 . . . ?
Nd1 O2 C8 N2 19.2(4) . . . . ?
Nd1 O2 C8 C9 7.7(4) 3_666 . . . ?
Nd1 O2 C8 C9 -160.2(2) . . . . ?
Nd1 O4 C17 C16 153.2(2) . . . . ?
Nd1 O4 C17 C18 -27.3(5) . . . . ?
Nd1 O5 C19 C18 28.5(5) . . . . ?
Nd1 O5 C19 C20 -151.5(2) . . . . ?
Nd1 O6 C26 N4 173.2(3) . . . . ?
Nd1 N1 N2 C8 -11.4(3) . . . . ?
Nd1 N1 C7 C6 -3.5(5) . . . . ?
Nd1 N3 C9 C8 -12.5(4) 3_666 . . . ?
Nd1 N3 C9 C10 168.5(3) 3_666 . . . ?
O1 C1 C2 C3 179.4(3) . . . . ?
O1 C1 C6 C5 -177.6(3) . . . . ?
O1 C1 C6 C7 7.7(5) . . . . ?
O2 C8 C9 N3 4.3(5) . . . . ?
O2 C8 C9 C10 -176.7(3) . . . . ?
O3 N3 C9 C8 179.1(3) . . . . ?
O3 N3 C9 C10 0.1(5) . . . . ?
O4 C17 C18 C19 -1.8(6) . . . . ?
O5 C19 C20 C21 -164.0(4) . . . . ?
O5 C19 C20 C25 15.5(6) . . . . ?
N1 N2 C8 O2 -4.6(5) . . . . ?
N1 N2 C8 C9 174.8(3) . . . . ?
N2 N1 C7 C6 170.8(3) . . . . ?
N2 C8 C9 N3 -175.2(3) . . . . ?
N2 C8 C9 C10 3.8(5) . . . . ?
C1 C2 C3 C4 -1.2(6) . . . . ?
C1 C6 C7 N1 2.1(6) . . . . ?
C2 C1 C6 C5 2.5(5) . . . . ?
C2 C1 C6 C7 -172.1(3) . . . . ?
C2 C3 C4 C5 1.3(6) . . . . ?
C3 C4 C5 C6 0.6(6) . . . . ?
C4 C5 C6 C1 -2.6(5) . . . . ?
C4 C5 C6 C7 172.5(3) . . . . ?
C5 C6 C7 N1 -172.6(3) . . . . ?
C6 C1 C2 C3 -0.7(6) . . . . ?
C7 N1 N2 C8 173.3(3) . . . . ?
C11 C12 C13 C14 1.8(6) . . . . ?
C11 C16 C17 O4 -22.7(5) . . . . ?
C11 C16 C17 C18 157.8(4) . . . . ?
C12 C11 C16 C15 0.3(6) . . . . ?
C12 C11 C16 C17 178.3(4) . . . . ?
C12 C13 C14 C15 -0.9(7) . . . . ?
C13 C14 C15 C16 -0.3(7) . . . . ?
C14 C15 C16 C11 0.6(6) . . . . ?
C14 C15 C16 C17 -177.4(4) . . . . ?
C15 C16 C17 O4 155.3(3) . . . . ?
C15 C16 C17 C18 -24.2(5) . . . . ?
C16 C11 C12 C13 -1.5(6) . . . . ?
C16 C17 C18 C19 177.7(3) . . . . ?
C17 C18 C19 O5 1.1(6) . . . . ?
C17 C18 C19 C20 -178.9(3) . . . . ?
C18 C19 C20 C21 16.0(6) . . . . ?
C18 C19 C20 C25 -164.4(4) . . . . ?
C19 C20 C21 C22 179.8(4) . . . . ?
C19 C20 C25 C24 -179.6(5) . . . . ?
C20 C21 C22 C23 1.2(7) . . . . ?
C21 C20 C25 C24 0.0(8) . . . . ?
C21 C22 C23 C24 -2.8(8) . . . . ?
C22 C23 C24 C25 3.0(10) . . . . ?
C23 C24 C25 C20 -1.5(10) . . . . ?
C25 C20 C21 C22 0.2(6) . . . . ?
C27 N4 C26 O6 178.4(5) . . . . ?
C28 N4 C26 O6 1.5(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.127 0.243 0.974 35.7 2.4 ?
2 -0.127 0.257 0.474 35.7 2.5 ?
3 0.127 0.743 0.526 35.7 2.6 ?
4 0.127 0.757 0.026 35.7 2.6 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8
_database_code_depnum_ccdc_archive 'CCDC 1812562'
_audit_update_record             
;
2018-04-30 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;
_audit_creation_date             2018-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C52 H48 N6 O12 Yb2'
_chemical_formula_sum            'C52 H48 N6 O12 Yb2'
_chemical_formula_weight         1295.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.9225(17)
_cell_length_b                   12.199(3)
_cell_length_c                   12.327(3)
_cell_angle_alpha                107.180(4)
_cell_angle_beta                 99.480(2)
_cell_angle_gamma                100.345(4)
_cell_volume                     1226.7(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3913
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.655
_shelx_estimated_absorpt_T_min   0.512
_exptl_absorpt_coefficient_mu    3.859
_exptl_absorpt_correction_T_max  0.6546
_exptl_absorpt_correction_T_min  0.5125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15805
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_min         3.136
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5144
_reflns_number_total             5542
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5542
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0200
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0180P)²+1.6120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0462
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H6 of O6
 At 1.5 times of:
  All C(H,H,H) groups, H3 of O3
2.a Aromatic/amide H refined with riding coordinates:
 O6(H6), C2(H2), C3(H3A), C4(H4), C5(H5), C7(H7), C11(H11), C12(H12), C13(H13),
  C14(H14), C15(H15), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C26(H26A,H26B,H26C)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.48694(2) 0.15246(2) 0.09593(2) 0.01827(4) Uani 1 1 d . . . . .
O1 O 0.4126(2) 0.25276(17) 0.24698(16) 0.0248(4) Uani 1 1 d . . . . .
O2 O 0.3539(2) -0.02529(16) -0.04875(15) 0.0201(4) Uani 1 1 d . . . . .
O3 O 0.2596(3) -0.26521(19) -0.35711(17) 0.0353(5) Uani 1 1 d . . . . .
H3 H 0.329886 -0.302613 -0.355812 0.053 Uiso 1 1 calc GR . . . .
O4 O 0.6240(2) 0.34052(16) 0.13854(16) 0.0273(4) Uani 1 1 d . . . . .
O5 O 0.5094(2) 0.18104(16) -0.07631(15) 0.0232(4) Uani 1 1 d . . . . .
O6 O 0.4193(2) 0.01770(16) 0.19548(15) 0.0216(4) Uani 1 1 d . . . . .
H6 H 0.496957 -0.019370 0.220261 0.026 Uiso 1 1 calc R . . . .
N1 N 0.2160(3) 0.13819(19) 0.01976(18) 0.0216(4) Uani 1 1 d . . . . .
N2 N 0.1459(3) 0.0549(2) -0.09326(19) 0.0231(5) Uani 1 1 d . . . . .
N3 N 0.2822(3) -0.1802(2) -0.24838(18) 0.0237(5) Uani 1 1 d . . . . .
C1 C 0.3023(3) 0.3086(2) 0.2660(2) 0.0224(5) Uani 1 1 d . . . . .
C2 C 0.3138(3) 0.3879(2) 0.3788(2) 0.0270(6) Uani 1 1 d . . . . .
H2 H 0.402417 0.399918 0.439283 0.032 Uiso 1 1 calc R . . . .
C3 C 0.2004(4) 0.4482(3) 0.4032(3) 0.0322(6) Uani 1 1 d . . . . .
H3A H 0.211647 0.500288 0.480107 0.039 Uiso 1 1 calc R . . . .
C4 C 0.0691(4) 0.4338(3) 0.3168(3) 0.0360(7) Uani 1 1 d . . . . .
H4 H -0.007208 0.477622 0.333292 0.043 Uiso 1 1 calc R . . . .
C5 C 0.0524(4) 0.3547(3) 0.2069(3) 0.0323(6) Uani 1 1 d . . . . .
H5 H -0.038072 0.343363 0.148137 0.039 Uiso 1 1 calc R . . . .
C6 C 0.1647(3) 0.2901(2) 0.1786(2) 0.0239(5) Uani 1 1 d . . . . .
C7 C 0.1260(3) 0.2022(2) 0.0631(2) 0.0245(5) Uani 1 1 d . . . . .
H7 H 0.025643 0.190701 0.015199 0.029 Uiso 1 1 calc R . . . .
C8 C 0.2287(3) -0.0220(2) -0.1190(2) 0.0199(5) Uani 1 1 d . . . . .
C9 C 0.1859(3) -0.1137(2) -0.2379(2) 0.0212(5) Uani 1 1 d . . . . .
C10 C 0.0533(3) -0.1198(3) -0.3317(2) 0.0297(6) Uani 1 1 d . . . . .
H10A H 0.087447 -0.131103 -0.405039 0.045 Uiso 1 1 calc GR . . . .
H10B H 0.018864 -0.046016 -0.310388 0.045 Uiso 1 1 calc GR . . . .
H10C H -0.033687 -0.186334 -0.341626 0.045 Uiso 1 1 calc GR . . . .
C11 C 0.7398(4) 0.5736(3) 0.2787(3) 0.0311(6) Uani 1 1 d . . . . .
H11 H 0.668412 0.525938 0.305532 0.037 Uiso 1 1 calc R . . . .
C12 C 0.8311(4) 0.6819(3) 0.3553(3) 0.0391(8) Uani 1 1 d . . . . .
H12 H 0.822530 0.708101 0.434136 0.047 Uiso 1 1 calc R . . . .
C13 C 0.9340(5) 0.7510(3) 0.3167(3) 0.0480(9) Uani 1 1 d . . . . .
H13 H 0.997835 0.824684 0.369340 0.058 Uiso 1 1 calc R . . . .
C14 C 0.9451(5) 0.7140(3) 0.2016(3) 0.0563(11) Uani 1 1 d . . . . .
H14 H 1.015810 0.762603 0.175254 0.068 Uiso 1 1 calc R . . . .
C15 C 0.8534(4) 0.6060(3) 0.1244(3) 0.0440(9) Uani 1 1 d . . . . .
H15 H 0.860300 0.581254 0.045090 0.053 Uiso 1 1 calc R . . . .
C16 C 0.7515(3) 0.5341(2) 0.1632(2) 0.0265(6) Uani 1 1 d . . . . .
C17 C 0.6599(3) 0.4132(2) 0.0865(2) 0.0229(5) Uani 1 1 d . . . . .
C18 C 0.6221(3) 0.3838(2) -0.0358(2) 0.0253(6) Uani 1 1 d . . . . .
H18 H 0.644311 0.444885 -0.068152 0.030 Uiso 1 1 calc R . . . .
C19 C 0.5537(3) 0.2692(2) -0.1110(2) 0.0241(5) Uani 1 1 d . . . . .
C20 C 0.5320(3) 0.2402(2) -0.2393(2) 0.0249(6) Uani 1 1 d . . . . .
C21 C 0.6343(4) 0.3021(3) -0.2874(3) 0.0366(7) Uani 1 1 d . . . . .
H21 H 0.715002 0.368684 -0.238007 0.044 Uiso 1 1 calc R . . . .
C22 C 0.6177(5) 0.2660(3) -0.4073(3) 0.0473(9) Uani 1 1 d . . . . .
H22 H 0.688711 0.307585 -0.439505 0.057 Uiso 1 1 calc R . . . .
C23 C 0.4997(5) 0.1707(3) -0.4805(3) 0.0434(8) Uani 1 1 d . . . . .
H23 H 0.489703 0.146529 -0.562542 0.052 Uiso 1 1 calc R . . . .
C24 C 0.3957(4) 0.1105(3) -0.4335(3) 0.0357(7) Uani 1 1 d . . . . .
H24 H 0.313054 0.045664 -0.483513 0.043 Uiso 1 1 calc R . . . .
C25 C 0.4121(3) 0.1446(3) -0.3135(2) 0.0279(6) Uani 1 1 d . . . . .
H25 H 0.341037 0.102422 -0.281777 0.034 Uiso 1 1 calc R . . . .
C26 C 0.2697(3) -0.0110(3) 0.2203(3) 0.0357(7) Uani 1 1 d . . . . .
H26A H 0.243067 0.061805 0.262730 0.054 Uiso 1 1 calc GR . . . .
H26B H 0.272363 -0.062286 0.268203 0.054 Uiso 1 1 calc GR . . . .
H26C H 0.190631 -0.052153 0.147024 0.054 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 Yb1 3.8445(8) 2_655 ?
Yb1 O1 2.1809(19) . ?
Yb1 O2 2.3007(19) 2_655 ?
Yb1 O2 2.3207(17) . ?
Yb1 O4 2.2589(19) . ?
Yb1 O5 2.2851(18) . ?
Yb1 O6 2.3775(18) . ?
Yb1 N1 2.400(2) . ?
Yb1 N3 2.447(2) 2_655 ?
Yb1 C8 3.123(2) . ?
O1 C1 1.308(3) . ?
O2 C8 1.310(3) . ?
O3 H3 0.8400 . ?
O3 N3 1.388(3) . ?
O4 C17 1.266(3) . ?
O5 C19 1.293(3) . ?
O6 H6 0.9500 . ?
O6 C26 1.424(3) . ?
N1 N2 1.419(3) . ?
N1 C7 1.288(4) . ?
N2 C8 1.296(4) . ?
N3 C9 1.280(4) . ?
C1 C2 1.415(4) . ?
C1 C6 1.429(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(4) . ?
C3 H3A 0.9500 . ?
C3 C4 1.394(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.408(4) . ?
C6 C7 1.449(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.496(3) . ?
C9 C10 1.487(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.387(4) . ?
C11 C16 1.391(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.372(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(4) . ?
C16 C17 1.492(4) . ?
C17 C18 1.409(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(4) . ?
C19 C20 1.486(4) . ?
C20 C21 1.396(4) . ?
C20 C25 1.393(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(4) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
O1 Yb1 Yb1 147.02(5) . 2_655 ?
O1 Yb1 O2 140.21(7) . 2_655 ?
O1 Yb1 O2 128.89(7) . . ?
O1 Yb1 O4 75.79(7) . . ?
O1 Yb1 O5 132.70(7) . . ?
O1 Yb1 O6 74.45(7) . . ?
O1 Yb1 N1 76.45(7) . . ?
O1 Yb1 N3 80.91(7) . 2_655 ?
O1 Yb1 C8 118.14(7) . . ?
O2 Yb1 Yb1 33.87(4) 2_655 2_655 ?
O2 Yb1 Yb1 33.54(5) . 2_655 ?
O2 Yb1 O2 67.41(7) 2_655 . ?
O2 Yb1 O6 74.33(6) . . ?
O2 Yb1 O6 77.70(6) 2_655 . ?
O2 Yb1 N1 64.96(7) . . ?
O2 Yb1 N1 132.33(7) 2_655 . ?
O2 Yb1 N3 63.95(7) 2_655 2_655 ?
O2 Yb1 N3 125.56(7) . 2_655 ?
O2 Yb1 C8 22.18(7) . . ?
O2 Yb1 C8 87.68(7) 2_655 . ?
O4 Yb1 Yb1 134.94(5) . 2_655 ?
O4 Yb1 O2 146.89(7) . . ?
O4 Yb1 O2 109.60(7) . 2_655 ?
O4 Yb1 O5 72.35(7) . . ?
O4 Yb1 O6 138.57(6) . . ?
O4 Yb1 N1 108.86(8) . . ?
O4 Yb1 N3 74.51(7) . 2_655 ?
O4 Yb1 C8 133.05(7) . . ?
O5 Yb1 Yb1 77.10(5) . 2_655 ?
O5 Yb1 O2 74.55(6) . . ?
O5 Yb1 O2 84.01(7) . 2_655 ?
O5 Yb1 O6 148.08(6) . . ?
O5 Yb1 N1 81.83(7) . . ?
O5 Yb1 N3 121.52(7) . 2_655 ?
O5 Yb1 C8 66.35(6) . . ?
O6 Yb1 Yb1 73.11(5) . 2_655 ?
O6 Yb1 N1 91.37(7) . . ?
O6 Yb1 N3 72.89(7) . 2_655 ?
O6 Yb1 C8 86.80(6) . . ?
N1 Yb1 Yb1 98.48(5) . 2_655 ?
N1 Yb1 N3 155.27(7) . 2_655 ?
N1 Yb1 C8 45.07(7) . . ?
N3 Yb1 Yb1 95.07(5) 2_655 2_655 ?
N3 Yb1 C8 147.70(7) 2_655 . ?
C8 Yb1 Yb1 54.32(5) . 2_655 ?
C1 O1 Yb1 137.08(17) . . ?
Yb1 O2 Yb1 112.59(7) 2_655 . ?
C8 O2 Yb1 115.86(16) . . ?
C8 O2 Yb1 125.72(16) . 2_655 ?
N3 O3 H3 109.5 . . ?
C17 O4 Yb1 139.09(17) . . ?
C19 O5 Yb1 137.27(17) . . ?
Yb1 O6 H6 117.9 . . ?
C26 O6 Yb1 124.13(17) . . ?
C26 O6 H6 117.9 . . ?
N2 N1 Yb1 116.77(16) . . ?
C7 N1 Yb1 129.10(18) . . ?
C7 N1 N2 113.9(2) . . ?
C8 N2 N1 109.6(2) . . ?
O3 N3 Yb1 119.31(17) . 2_655 ?
C9 N3 Yb1 123.77(17) . 2_655 ?
C9 N3 O3 116.6(2) . . ?
O1 C1 C2 119.7(2) . . ?
O1 C1 C6 123.0(2) . . ?
C2 C1 C6 117.3(3) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.8(3) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3A 119.5 . . ?
C2 C3 C4 120.9(3) . . ?
C4 C3 H3A 119.5 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.3(3) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C7 124.2(3) . . ?
C5 C6 C1 119.0(3) . . ?
C5 C6 C7 116.6(3) . . ?
N1 C7 C6 125.6(3) . . ?
N1 C7 H7 117.2 . . ?
C6 C7 H7 117.2 . . ?
O2 C8 Yb1 41.96(11) . . ?
O2 C8 C9 115.3(2) . . ?
N2 C8 Yb1 85.78(15) . . ?
N2 C8 O2 124.9(2) . . ?
N2 C8 C9 119.8(2) . . ?
C9 C8 Yb1 149.25(17) . . ?
N3 C9 C8 111.2(2) . . ?
N3 C9 C10 125.6(2) . . ?
C10 C9 C8 123.1(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11 119.6 . . ?
C12 C11 C16 120.7(3) . . ?
C16 C11 H11 119.6 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.3(3) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.3(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 119.9(3) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C17 118.8(3) . . ?
C15 C16 C11 119.1(3) . . ?
C15 C16 C17 122.1(3) . . ?
O4 C17 C16 115.6(2) . . ?
O4 C17 C18 123.6(2) . . ?
C18 C17 C16 120.8(2) . . ?
C17 C18 H18 118.6 . . ?
C19 C18 C17 122.7(2) . . ?
C19 C18 H18 118.6 . . ?
O5 C19 C18 123.7(2) . . ?
O5 C19 C20 115.6(2) . . ?
C18 C19 C20 120.7(2) . . ?
C21 C20 C19 121.6(3) . . ?
C25 C20 C19 119.2(2) . . ?
C25 C20 C21 119.1(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.5(3) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
O6 C26 H26A 109.5 . . ?
O6 C26 H26B 109.5 . . ?
O6 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O1 0.84 2.33 2.972(3) 133.0 2_655 yes

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
Yb1 O1 C1 C2 -164.95(19) . . . . ?
Yb1 O1 C1 C6 17.6(4) . . . . ?
Yb1 O2 C8 Yb1 -151.0(2) 2_655 . . . ?
Yb1 O2 C8 N2 -24.6(3) . . . . ?
Yb1 O2 C8 N2 -175.55(18) 2_655 . . . ?
Yb1 O2 C8 C9 2.7(3) 2_655 . . . ?
Yb1 O2 C8 C9 153.69(16) . . . . ?
Yb1 O4 C17 C16 176.9(2) . . . . ?
Yb1 O4 C17 C18 -5.0(5) . . . . ?
Yb1 O5 C19 C18 7.3(4) . . . . ?
Yb1 O5 C19 C20 -174.74(18) . . . . ?
Yb1 N1 N2 C8 19.2(2) . . . . ?
Yb1 N1 C7 C6 -8.7(4) . . . . ?
Yb1 N3 C9 C8 -2.9(3) 2_655 . . . ?
Yb1 N3 C9 C10 173.7(2) 2_655 . . . ?
Yb1 C8 C9 N3 35.7(4) . . . . ?
Yb1 C8 C9 C10 -141.0(3) . . . . ?
O1 C1 C2 C3 -179.6(3) . . . . ?
O1 C1 C6 C5 -179.7(2) . . . . ?
O1 C1 C6 C7 4.9(4) . . . . ?
O2 C8 C9 N3 0.3(3) . . . . ?
O2 C8 C9 C10 -176.4(2) . . . . ?
O3 N3 C9 C8 -176.8(2) . . . . ?
O3 N3 C9 C10 -0.1(4) . . . . ?
O4 C17 C18 C19 -5.9(5) . . . . ?
O5 C19 C20 C21 -147.9(3) . . . . ?
O5 C19 C20 C25 28.3(4) . . . . ?
N1 N2 C8 Yb1 -13.11(17) . . . . ?
N1 N2 C8 O2 3.1(3) . . . . ?
N1 N2 C8 C9 -175.1(2) . . . . ?
N2 N1 C7 C6 177.1(2) . . . . ?
N2 C8 C9 N3 178.6(2) . . . . ?
N2 C8 C9 C10 1.9(4) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C1 C6 C7 N1 -7.6(4) . . . . ?
C2 C1 C6 C5 2.8(4) . . . . ?
C2 C1 C6 C7 -172.5(2) . . . . ?
C2 C3 C4 C5 2.2(5) . . . . ?
C3 C4 C5 C6 -1.4(5) . . . . ?
C4 C5 C6 C1 -1.2(4) . . . . ?
C4 C5 C6 C7 174.5(3) . . . . ?
C5 C6 C7 N1 176.9(3) . . . . ?
C6 C1 C2 C3 -2.1(4) . . . . ?
C7 N1 N2 C8 -165.8(2) . . . . ?
C11 C12 C13 C14 1.0(6) . . . . ?
C11 C16 C17 O4 -24.5(4) . . . . ?
C11 C16 C17 C18 157.3(3) . . . . ?
C12 C11 C16 C15 -1.6(5) . . . . ?
C12 C11 C16 C17 175.4(3) . . . . ?
C12 C13 C14 C15 -0.6(7) . . . . ?
C13 C14 C15 C16 -0.9(6) . . . . ?
C14 C15 C16 C11 1.9(5) . . . . ?
C14 C15 C16 C17 -175.0(3) . . . . ?
C15 C16 C17 O4 152.4(3) . . . . ?
C15 C16 C17 C18 -25.8(4) . . . . ?
C16 C11 C12 C13 0.2(5) . . . . ?
C16 C17 C18 C19 172.2(3) . . . . ?
C17 C18 C19 O5 4.6(5) . . . . ?
C17 C18 C19 C20 -173.2(3) . . . . ?
C18 C19 C20 C21 30.1(4) . . . . ?
C18 C19 C20 C25 -153.6(3) . . . . ?
C19 C20 C21 C22 174.7(3) . . . . ?
C19 C20 C25 C24 -175.6(3) . . . . ?
C20 C21 C22 C23 1.1(6) . . . . ?
C21 C20 C25 C24 0.8(5) . . . . ?
C21 C22 C23 C24 0.3(6) . . . . ?
C22 C23 C24 C25 -1.1(6) . . . . ?
C23 C24 C25 C20 0.6(5) . . . . ?
C25 C20 C21 C22 -1.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 1812561'
_audit_update_record             
;
2018-04-30 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;
_audit_creation_date             2018-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C56 H54 Er2 N8 O12, 2(C H4 O)'
_chemical_formula_sum            'C58 H62 Er2 N8 O14'
_chemical_formula_weight         1429.67
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.4246(19)
_cell_length_b                   24.170(5)
_cell_length_c                   13.790(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.70(3)
_cell_angle_gamma                90
_cell_volume                     2957.4(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7356
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8824
_cell_measurement_theta_min      1.7805
_shelx_estimated_absorpt_T_max   0.688
_shelx_estimated_absorpt_T_min   0.569
_exptl_absorpt_coefficient_mu    2.889
_exptl_absorpt_correction_T_max  0.6879
_exptl_absorpt_correction_T_min  0.5690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15199
_diffrn_reflns_point_group_measured_fraction_full 0.677
_diffrn_reflns_point_group_measured_fraction_max 0.677
_diffrn_reflns_theta_full        25.016
_diffrn_reflns_theta_max         25.016
_diffrn_reflns_theta_min         1.568
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.477
_reflns_Friedel_fraction_full    0.449
_reflns_Friedel_fraction_max     0.449
_reflns_number_gt                6383
_reflns_number_total             7051
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.813
_refine_diff_density_min         -2.055
_refine_diff_density_rms         0.406
_refine_ls_abs_structure_details 
;
 Flack x determined using 1792 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.124(13)
_refine_ls_extinction_coef       0.0102(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         7051
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0657P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1197
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3a), C4(H4), C5(H5), C7(H7), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C28(H28),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
 C38(H38), C39(H39), C40(H40), C43(H43), C46(H46), C47(H47), C48(H48), C49(H49),
  C50(H50), C51(H51), C54(H54)
2.b Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C20(H20a,H20b,H20c), C52(H52a,H52b,H52c), C53(H53a,H53b,
 H53c), C55(H55a,H55b,H55c), C56(H56a,H56b,H56c), C57(H57a,H57b,H57c), C58(H58a,
 H58b,H58c)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6), O13(H13a), O14(H14a)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 1.01910(6) 0.10781(2) 0.86855(5) 0.0187(2) Uani 1 1 d . . . . .
Er2 Er 0.96120(6) -0.00607(2) 0.65167(5) 0.0192(2) Uani 1 1 d . . . . .
O1 O 0.9824(12) 0.1656(4) 0.9845(8) 0.023(3) Uani 1 1 d . . . . .
O2 O 0.9535(10) 0.0157(4) 0.8139(8) 0.019(2) Uani 1 1 d . . . . .
O3 O 1.0157(15) -0.1455(4) 0.7730(10) 0.042(3) Uani 1 1 d . . . . .
H3 H 1.029908 -0.151193 0.716896 0.063 Uiso 1 1 calc GR . . . .
O4 O 0.9947(12) -0.0635(4) 0.5344(9) 0.028(3) Uani 1 1 d . . . . .
O5 O 1.0252(10) 0.0866(4) 0.7038(8) 0.022(3) Uani 1 1 d . . . . .
O6 O 0.9708(13) 0.2480(4) 0.7478(10) 0.035(3) Uani 1 1 d . . . . .
H6 H 0.938411 0.264253 0.690669 0.053 Uiso 1 1 calc GR . . . .
O7 O 1.2291(10) 0.1623(4) 0.9054(8) 0.023(3) Uani 1 1 d . . . . .
O8 O 1.2204(9) 0.0557(4) 0.9621(8) 0.024(3) Uani 1 1 d . . . . .
O9 O 0.7606(10) 0.0468(4) 0.5561(8) 0.024(3) Uani 1 1 d . . . . .
O10 O 0.7517(10) -0.0611(4) 0.6116(8) 0.021(2) Uani 1 1 d . . . . .
O11 O 0.7573(10) 0.1170(4) 0.7941(8) 0.026(3) Uani 1 1 d . . . . .
O12 O 1.2185(10) -0.0152(5) 0.7220(8) 0.034(3) Uani 1 1 d . . . . .
N1 N 0.9356(12) 0.0515(4) 0.9888(11) 0.016(3) Uani 1 1 d . . . . .
N2 N 0.9315(11) -0.0067(6) 0.9732(9) 0.019(3) Uani 1 1 d . . . . .
N3 N 0.9973(13) -0.0888(5) 0.7848(10) 0.021(3) Uani 1 1 d . . . . .
N4 N 1.0456(13) 0.0499(5) 0.5320(11) 0.020(3) Uani 1 1 d . . . . .
N5 N 1.0553(11) 0.1088(5) 0.5472(9) 0.020(3) Uani 1 1 d . . . . .
N6 N 0.9854(13) 0.1918(5) 0.7318(11) 0.025(3) Uani 1 1 d . . . . .
N7 N 0.5168(13) 0.1310(5) 0.6887(12) 0.029(3) Uani 1 1 d . . . . .
N8 N 1.4651(13) -0.0283(6) 0.8211(12) 0.035(4) Uani 1 1 d . . . . .
C1 C 0.9726(15) 0.1652(6) 1.0809(13) 0.023(4) Uani 1 1 d . . . . .
C2 C 1.0094(17) 0.2136(6) 1.1409(13) 0.029(4) Uani 1 1 d . . . . .
H2 H 1.043882 0.245443 1.115147 0.035 Uiso 1 1 calc R . . . .
C3 C 0.9951(16) 0.2145(6) 1.2383(11) 0.026(4) Uani 1 1 d . . . . .
H3A H 1.020041 0.247436 1.278093 0.032 Uiso 1 1 calc R . . . .
C4 C 0.9453(17) 0.1687(7) 1.2791(13) 0.026(4) Uani 1 1 d . . . . .
H4 H 0.933217 0.170041 1.344753 0.031 Uiso 1 1 calc R . . . .
C5 C 0.9139(15) 0.1205(6) 1.2187(12) 0.022(4) Uani 1 1 d . . . . .
H5 H 0.880802 0.088457 1.244735 0.027 Uiso 1 1 calc R . . . .
C6 C 0.9296(14) 0.1183(6) 1.1225(13) 0.021(4) Uani 1 1 d . . . . .
C7 C 0.9095(14) 0.0647(6) 1.0731(12) 0.019(3) Uani 1 1 d . . . . .
H7 H 0.873281 0.035907 1.105523 0.023 Uiso 1 1 calc R . . . .
C8 C 0.9457(15) -0.0189(6) 0.8845(12) 0.018(4) Uani 1 1 d . . . . .
C9 C 0.9631(16) -0.0793(6) 0.8670(13) 0.022(4) Uani 1 1 d . . . . .
C10 C 0.950(2) -0.1223(7) 0.9380(13) 0.039(5) Uani 1 1 d . . . . .
H10A H 1.046638 -0.141260 0.967859 0.058 Uiso 1 1 calc GR . . . .
H10B H 0.872595 -0.149142 0.900617 0.058 Uiso 1 1 calc GR . . . .
H10C H 0.920665 -0.105437 0.993196 0.058 Uiso 1 1 calc GR . . . .
C11 C 1.0092(16) -0.0639(6) 0.4450(13) 0.020(4) Uani 1 1 d . . . . .
C12 C 0.9779(18) -0.1111(7) 0.3843(13) 0.034(4) Uani 1 1 d . . . . .
H12 H 0.944947 -0.143313 0.410204 0.041 Uiso 1 1 calc R . . . .
C13 C 0.9922(16) -0.1135(6) 0.2889(13) 0.031(4) Uani 1 1 d . . . . .
H13 H 0.966581 -0.146698 0.249861 0.037 Uiso 1 1 calc R . . . .
C14 C 1.0451(17) -0.0669(6) 0.2469(13) 0.025(4) Uani 1 1 d . . . . .
H14 H 1.058383 -0.068367 0.181705 0.030 Uiso 1 1 calc R . . . .
C15 C 1.0752(16) -0.0204(7) 0.3057(14) 0.032(5) Uani 1 1 d . . . . .
H15 H 1.110920 0.011156 0.279768 0.039 Uiso 1 1 calc R . . . .
C16 C 1.0568(15) -0.0160(7) 0.4026(13) 0.026(4) Uani 1 1 d . . . . .
C17 C 1.0721(15) 0.0386(6) 0.4494(13) 0.023(4) Uani 1 1 d . . . . .
H17 H 1.104147 0.067962 0.416026 0.028 Uiso 1 1 calc R . . . .
C18 C 1.0377(15) 0.1211(6) 0.6316(14) 0.025(4) Uani 1 1 d . . . . .
C19 C 1.0217(16) 0.1812(6) 0.6504(13) 0.019(4) Uani 1 1 d . . . . .
C20 C 1.0458(19) 0.2245(6) 0.5828(12) 0.035(5) Uani 1 1 d . . . . .
H20A H 1.136315 0.245775 0.620179 0.052 Uiso 1 1 calc GR . . . .
H20B H 0.958339 0.249316 0.561404 0.052 Uiso 1 1 calc GR . . . .
H20C H 1.058648 0.207459 0.521908 0.052 Uiso 1 1 calc GR . . . .
C21 C 1.3491(17) 0.2659(6) 0.9494(14) 0.031(4) Uani 1 1 d . . . . .
H21 H 1.250881 0.261085 0.900593 0.038 Uiso 1 1 calc R . . . .
C22 C 1.4135(18) 0.3172(7) 0.9660(16) 0.048(6) Uani 1 1 d . . . . .
H22 H 1.360125 0.348142 0.928770 0.058 Uiso 1 1 calc R . . . .
C23 C 1.555(2) 0.3240(7) 1.0363(15) 0.045(5) Uani 1 1 d . . . . .
H23 H 1.599176 0.359788 1.047696 0.054 Uiso 1 1 calc R . . . .
C24 C 1.6335(17) 0.2796(7) 1.0907(14) 0.036(4) Uani 1 1 d . . . . .
H24 H 1.731895 0.284674 1.139061 0.043 Uiso 1 1 calc R . . . .
C25 C 1.5698(15) 0.2277(6) 1.0751(12) 0.027(4) Uani 1 1 d . . . . .
H25 H 1.624096 0.197178 1.113313 0.032 Uiso 1 1 calc R . . . .
C26 C 1.4289(15) 0.2198(6) 1.0050(12) 0.026(4) Uani 1 1 d . . . . .
C27 C 1.3499(16) 0.1642(6) 0.9844(13) 0.022(4) Uani 1 1 d . . . . .
C28 C 1.4099(16) 0.1196(6) 1.0490(13) 0.027(4) Uani 1 1 d . . . . .
H28 H 1.499723 0.124853 1.106012 0.032 Uiso 1 1 calc R . . . .
C29 C 1.3423(15) 0.0674(6) 1.0328(13) 0.023(4) Uani 1 1 d . . . . .
C30 C 1.4207(16) 0.0205(6) 1.1027(12) 0.022(3) Uani 1 1 d . . . . .
C31 C 1.5731(15) 0.0194(7) 1.1642(14) 0.032(5) Uani 1 1 d . . . . .
H31 H 1.632458 0.051259 1.164833 0.039 Uiso 1 1 calc R . . . .
C32 C 1.6404(17) -0.0243(7) 1.2226(14) 0.038(5) Uani 1 1 d . . . . .
H32 H 1.745041 -0.023372 1.261138 0.045 Uiso 1 1 calc R . . . .
C33 C 1.5549(19) -0.0705(7) 1.2257(15) 0.043(5) Uani 1 1 d . . . . .
H33 H 1.601525 -0.101786 1.265334 0.051 Uiso 1 1 calc R . . . .
C34 C 1.4006(18) -0.0711(7) 1.1706(15) 0.040(5) Uani 1 1 d . . . . .
H34 H 1.341406 -0.102301 1.174525 0.048 Uiso 1 1 calc R . . . .
C35 C 1.3347(18) -0.0266(7) 1.1110(15) 0.035(5) Uani 1 1 d . . . . .
H35 H 1.229410 -0.027189 1.074305 0.043 Uiso 1 1 calc R . . . .
C36 C 0.6532(17) 0.1267(6) 0.4075(12) 0.022(4) Uani 1 1 d . . . . .
H36 H 0.758193 0.127415 0.445188 0.026 Uiso 1 1 calc R . . . .
C37 C 0.5853(18) 0.1712(7) 0.3475(14) 0.034(5) Uani 1 1 d . . . . .
H37 H 0.643335 0.203056 0.345605 0.041 Uiso 1 1 calc R . . . .
C38 C 0.4343(19) 0.1700(7) 0.2904(14) 0.038(5) Uani 1 1 d . . . . .
H38 H 0.389219 0.200595 0.247986 0.045 Uiso 1 1 calc R . . . .
C39 C 0.3476(18) 0.1243(6) 0.2943(13) 0.034(5) Uani 1 1 d . . . . .
H39 H 0.243438 0.123427 0.254377 0.041 Uiso 1 1 calc R . . . .
C40 C 0.4138(15) 0.0796(6) 0.3569(12) 0.023(4) Uani 1 1 d . . . . .
H40 H 0.353965 0.048750 0.361367 0.028 Uiso 1 1 calc R . . . .
C41 C 0.5668(15) 0.0800(6) 0.4129(12) 0.022(4) Uani 1 1 d . . . . .
C42 C 0.6414(15) 0.0344(6) 0.4828(12) 0.019(3) Uani 1 1 d . . . . .
C43 C 0.5799(16) -0.0189(6) 0.4664(12) 0.021(4) Uani 1 1 d . . . . .
H43 H 0.491818 -0.024471 0.408217 0.026 Uiso 1 1 calc R . . . .
C44 C 0.6389(16) -0.0645(6) 0.5297(13) 0.022(4) Uani 1 1 d . . . . .
C45 C 0.5640(15) -0.1196(6) 0.5055(12) 0.025(4) Uani 1 1 d . . . . .
C46 C 0.6428(18) -0.1652(7) 0.5527(13) 0.037(5) Uani 1 1 d . . . . .
H46 H 0.741109 -0.160729 0.601497 0.044 Uiso 1 1 calc R . . . .
C47 C 0.582(2) -0.2181(7) 0.5310(17) 0.059(7) Uani 1 1 d . . . . .
H47 H 0.638845 -0.249360 0.564372 0.071 Uiso 1 1 calc R . . . .
C48 C 0.4380(19) -0.2249(7) 0.4601(15) 0.042(5) Uani 1 1 d . . . . .
H48 H 0.396723 -0.260946 0.443610 0.050 Uiso 1 1 calc R . . . .
C49 C 0.3578(17) -0.1806(6) 0.4150(13) 0.033(4) Uani 1 1 d . . . . .
H49 H 0.257827 -0.185557 0.368851 0.040 Uiso 1 1 calc R . . . .
C50 C 0.4175(16) -0.1272(6) 0.4344(12) 0.027(4) Uani 1 1 d . . . . .
H50 H 0.360059 -0.096305 0.399996 0.033 Uiso 1 1 calc R . . . .
C51 C 0.6612(15) 0.1261(6) 0.7074(14) 0.026(4) Uani 1 1 d . . . . .
H51 H 0.696429 0.129818 0.650792 0.031 Uiso 1 1 calc R . . . .
C52 C 0.4516(19) 0.1269(8) 0.7678(16) 0.053(6) Uani 1 1 d . . . . .
H52A H 0.408754 0.162704 0.776496 0.080 Uiso 1 1 calc GR . . . .
H52B H 0.529392 0.116211 0.832617 0.080 Uiso 1 1 calc GR . . . .
H52C H 0.371789 0.098827 0.748804 0.080 Uiso 1 1 calc GR . . . .
C53 C 0.4132(17) 0.1413(8) 0.5849(14) 0.052(6) Uani 1 1 d . . . . .
H53A H 0.469528 0.142285 0.536733 0.078 Uiso 1 1 calc GR . . . .
H53B H 0.362574 0.176885 0.583182 0.078 Uiso 1 1 calc GR . . . .
H53C H 0.337881 0.111693 0.564861 0.078 Uiso 1 1 calc GR . . . .
C54 C 1.3169(16) -0.0240(6) 0.8076(14) 0.027(4) Uani 1 1 d . . . . .
H54 H 1.285938 -0.027819 0.866031 0.032 Uiso 1 1 calc R . . . .
C55 C 1.523(2) -0.0218(10) 0.7332(19) 0.081(9) Uani 1 1 d . . . . .
H55A H 1.438622 -0.015080 0.669579 0.121 Uiso 1 1 calc GR . . . .
H55B H 1.575858 -0.055672 0.725876 0.121 Uiso 1 1 calc GR . . . .
H55C H 1.593130 0.009532 0.746696 0.121 Uiso 1 1 calc GR . . . .
C56 C 1.5684(17) -0.0377(8) 0.9242(15) 0.052(6) Uani 1 1 d . . . . .
H56A H 1.514448 -0.034169 0.973441 0.078 Uiso 1 1 calc GR . . . .
H56B H 1.649752 -0.010274 0.940317 0.078 Uiso 1 1 calc GR . . . .
H56C H 1.611124 -0.074931 0.928679 0.078 Uiso 1 1 calc GR . . . .
O13 O 0.8604(14) 0.2601(5) 0.8918(10) 0.046(3) Uani 1 1 d . . . . .
H13A H 0.894354 0.231538 0.926508 0.069 Uiso 1 1 calc GR . . . .
C57 C 0.698(2) 0.2556(7) 0.8449(17) 0.061(6) Uani 1 1 d . . . . .
H57A H 0.670116 0.216532 0.832291 0.092 Uiso 1 1 calc GR . . . .
H57B H 0.665105 0.275799 0.779495 0.092 Uiso 1 1 calc GR . . . .
H57C H 0.649678 0.271359 0.891302 0.092 Uiso 1 1 calc GR . . . .
O14 O 0.105(2) 0.8406(6) 0.6174(11) 0.070(5) Uani 1 1 d . . . . .
H14A H 0.063328 0.854128 0.558547 0.105 Uiso 1 1 calc GR . . . .
C58 C 0.259(3) 0.8402(11) 0.6392(17) 0.112(13) Uani 1 1 d . . . . .
H58A H 0.286472 0.868255 0.597330 0.168 Uiso 1 1 calc GR . . . .
H58B H 0.290457 0.803627 0.623350 0.168 Uiso 1 1 calc GR . . . .
H58C H 0.309567 0.848401 0.712358 0.168 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1 2.235(11) . ?
Er1 O2 2.364(9) . ?
Er1 O5 2.348(12) . ?
Er1 O7 2.287(9) . ?
Er1 O8 2.280(9) . ?
Er1 O11 2.341(9) . ?
Er1 N1 2.469(13) . ?
Er1 N6 2.716(13) . ?
Er2 O2 2.323(11) . ?
Er2 O4 2.234(12) . ?
Er2 O5 2.368(9) . ?
Er2 O9 2.294(9) . ?
Er2 O10 2.289(9) . ?
Er2 O12 2.299(9) . ?
Er2 N3 2.657(13) . ?
Er2 N4 2.463(14) . ?
O1 C1 1.36(2) . ?
O2 C8 1.305(18) . ?
O3 H3 0.8400 . ?
O3 N3 1.397(15) . ?
O4 C11 1.28(2) . ?
O5 C18 1.334(19) . ?
O6 H6 0.8400 . ?
O6 N6 1.389(16) . ?
O7 C27 1.283(17) . ?
O8 C29 1.263(16) . ?
O9 C42 1.268(16) . ?
O10 C44 1.266(17) . ?
O11 C51 1.252(17) . ?
O12 C54 1.249(18) . ?
N1 N2 1.423(17) . ?
N1 C7 1.31(2) . ?
N2 C8 1.309(19) . ?
N3 C9 1.30(2) . ?
N4 N5 1.439(17) . ?
N4 C17 1.28(2) . ?
N5 C18 1.26(2) . ?
N6 C19 1.31(2) . ?
N7 C51 1.302(17) . ?
N7 C52 1.43(2) . ?
N7 C53 1.46(2) . ?
N8 C54 1.349(18) . ?
N8 C55 1.50(3) . ?
N8 C56 1.44(2) . ?
C1 C2 1.41(2) . ?
C1 C6 1.39(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.40(2) . ?
C3 H3A 0.9500 . ?
C3 C4 1.39(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.40(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.39(2) . ?
C6 C7 1.45(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.498(19) . ?
C9 C10 1.46(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.39(2) . ?
C11 C16 1.44(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.37(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.43(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.36(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.41(2) . ?
C16 C17 1.45(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.493(19) . ?
C19 C20 1.47(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.37(2) . ?
C21 C26 1.42(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.37(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.38(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.37(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.367(18) . ?
C26 C27 1.52(2) . ?
C27 C28 1.39(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.40(2) . ?
C29 C30 1.51(2) . ?
C30 C31 1.400(19) . ?
C30 C35 1.42(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.35(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.39(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.40(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.37(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.38(2) . ?
C36 C41 1.408(19) . ?
C37 H37 0.9500 . ?
C37 C38 1.38(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.39(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.39(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(19) . ?
C41 C42 1.476(19) . ?
C42 C43 1.398(19) . ?
C43 H43 0.9500 . ?
C43 C44 1.40(2) . ?
C44 C45 1.49(2) . ?
C45 C46 1.37(2) . ?
C45 C50 1.410(19) . ?
C46 H46 0.9500 . ?
C46 C47 1.39(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.39(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.34(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.40(2) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
O13 H13A 0.8400 . ?
O13 C57 1.45(2) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
O14 H14A 0.8400 . ?
O14 C58 1.38(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 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
O1 Er1 O2 136.8(4) . . ?
O1 Er1 O5 152.6(4) . . ?
O1 Er1 O7 79.2(4) . . ?
O1 Er1 O8 103.9(4) . . ?
O1 Er1 O11 82.0(4) . . ?
O1 Er1 N1 72.7(4) . . ?
O1 Er1 N6 91.1(4) . . ?
O2 Er1 N1 65.6(4) . . ?
O2 Er1 N6 121.7(4) . . ?
O5 Er1 O2 64.9(3) . . ?
O5 Er1 N1 130.3(4) . . ?
O5 Er1 N6 61.8(4) . . ?
O7 Er1 O2 136.6(4) . . ?
O7 Er1 O5 92.2(4) . . ?
O7 Er1 O11 138.4(3) . . ?
O7 Er1 N1 128.0(4) . . ?
O7 Er1 N6 67.3(3) . . ?
O8 Er1 O2 74.9(3) . . ?
O8 Er1 O5 98.0(4) . . ?
O8 Er1 O7 72.5(3) . . ?
O8 Er1 O11 148.6(4) . . ?
O8 Er1 N1 73.1(4) . . ?
O8 Er1 N6 133.3(4) . . ?
O11 Er1 O2 80.0(3) . . ?
O11 Er1 O5 87.8(3) . . ?
O11 Er1 N1 79.6(4) . . ?
O11 Er1 N6 76.4(4) . . ?
N1 Er1 N6 152.7(4) . . ?
O2 Er2 O5 65.2(3) . . ?
O2 Er2 N3 62.9(4) . . ?
O2 Er2 N4 130.0(4) . . ?
O4 Er2 O2 153.7(4) . . ?
O4 Er2 O5 136.4(4) . . ?
O4 Er2 O9 102.7(4) . . ?
O4 Er2 O10 77.6(4) . . ?
O4 Er2 O12 81.9(4) . . ?
O4 Er2 N3 90.9(4) . . ?
O4 Er2 N4 72.5(4) . . ?
O5 Er2 N3 122.8(4) . . ?
O5 Er2 N4 65.0(4) . . ?
O9 Er2 O2 98.0(4) . . ?
O9 Er2 O5 74.0(3) . . ?
O9 Er2 O12 147.5(4) . . ?
O9 Er2 N3 134.8(4) . . ?
O9 Er2 N4 72.5(4) . . ?
O10 Er2 O2 93.4(3) . . ?
O10 Er2 O5 137.2(3) . . ?
O10 Er2 O9 73.0(3) . . ?
O10 Er2 O12 138.4(4) . . ?
O10 Er2 N3 68.2(3) . . ?
O10 Er2 N4 127.2(4) . . ?
O12 Er2 O2 89.2(4) . . ?
O12 Er2 O5 80.7(4) . . ?
O12 Er2 N3 76.4(4) . . ?
O12 Er2 N4 78.6(4) . . ?
N4 Er2 N3 151.7(4) . . ?
C1 O1 Er1 140.4(9) . . ?
Er2 O2 Er1 115.5(4) . . ?
C8 O2 Er1 116.2(9) . . ?
C8 O2 Er2 126.9(9) . . ?
N3 O3 H3 109.5 . . ?
C11 O4 Er2 141.8(9) . . ?
Er1 O5 Er2 114.4(4) . . ?
C18 O5 Er1 128.6(9) . . ?
C18 O5 Er2 116.2(9) . . ?
N6 O6 H6 109.5 . . ?
C27 O7 Er1 131.5(9) . . ?
C29 O8 Er1 132.8(9) . . ?
C42 O9 Er2 131.6(9) . . ?
C44 O10 Er2 130.5(9) . . ?
C51 O11 Er1 138.8(10) . . ?
C54 O12 Er2 139.2(11) . . ?
N2 N1 Er1 116.3(9) . . ?
C7 N1 Er1 131.5(10) . . ?
C7 N1 N2 111.7(12) . . ?
C8 N2 N1 110.9(12) . . ?
O3 N3 Er2 130.5(11) . . ?
C9 N3 Er2 117.3(10) . . ?
C9 N3 O3 110.6(13) . . ?
N5 N4 Er2 117.7(10) . . ?
C17 N4 Er2 133.3(10) . . ?
C17 N4 N5 108.7(12) . . ?
C18 N5 N4 110.1(13) . . ?
O6 N6 Er1 128.0(11) . . ?
C19 N6 Er1 116.5(9) . . ?
C19 N6 O6 113.4(13) . . ?
C51 N7 C52 122.2(16) . . ?
C51 N7 C53 121.3(17) . . ?
C52 N7 C53 116.5(13) . . ?
C54 N8 C55 121.6(15) . . ?
C54 N8 C56 118.1(17) . . ?
C56 N8 C55 120.2(14) . . ?
O1 C1 C2 118.8(16) . . ?
O1 C1 C6 122.3(14) . . ?
C6 C1 C2 118.9(17) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.7(17) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3A 118.9 . . ?
C4 C3 C2 122.1(15) . . ?
C4 C3 H3A 118.9 . . ?
C3 C4 H4 121.6 . . ?
C3 C4 C5 116.9(17) . . ?
C5 C4 H4 121.6 . . ?
C4 C5 H5 118.9 . . ?
C6 C5 C4 122.1(15) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 C7 123.1(16) . . ?
C5 C6 C1 120.2(14) . . ?
C5 C6 C7 116.6(14) . . ?
N1 C7 C6 127.1(15) . . ?
N1 C7 H7 116.5 . . ?
C6 C7 H7 116.5 . . ?
O2 C8 N2 127.1(13) . . ?
O2 C8 C9 117.9(14) . . ?
N2 C8 C9 114.9(14) . . ?
N3 C9 C8 112.7(14) . . ?
N3 C9 C10 124.2(14) . . ?
C10 C9 C8 123.1(16) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O4 C11 C12 121.0(16) . . ?
O4 C11 C16 122.2(13) . . ?
C12 C11 C16 116.8(17) . . ?
C11 C12 H12 118.5 . . ?
C13 C12 C11 123.0(17) . . ?
C13 C12 H12 118.5 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.1(15) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 121.9 . . ?
C15 C14 C13 116.3(17) . . ?
C15 C14 H14 121.9 . . ?
C14 C15 H15 118.0 . . ?
C14 C15 C16 124.0(17) . . ?
C16 C15 H15 118.0 . . ?
C11 C16 C17 123.3(16) . . ?
C15 C16 C11 118.8(14) . . ?
C15 C16 C17 117.6(16) . . ?
N4 C17 C16 124.8(16) . . ?
N4 C17 H17 117.6 . . ?
C16 C17 H17 117.6 . . ?
O5 C18 C19 116.0(15) . . ?
N5 C18 O5 127.8(14) . . ?
N5 C18 C19 116.1(15) . . ?
N6 C19 C18 114.3(14) . . ?
N6 C19 C20 123.1(13) . . ?
C20 C19 C18 122.5(16) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21 120.1 . . ?
C22 C21 C26 119.9(14) . . ?
C26 C21 H21 120.1 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(17) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(16) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(15) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.5(14) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C27 117.2(12) . . ?
C25 C26 C21 119.0(14) . . ?
C25 C26 C27 123.8(14) . . ?
O7 C27 C26 115.5(13) . . ?
O7 C27 C28 124.6(13) . . ?
C28 C27 C26 119.9(13) . . ?
C27 C28 H28 118.9 . . ?
C27 C28 C29 122.1(14) . . ?
C29 C28 H28 118.9 . . ?
O8 C29 C28 125.0(14) . . ?
O8 C29 C30 116.5(13) . . ?
C28 C29 C30 118.5(13) . . ?
C31 C30 C29 125.5(14) . . ?
C31 C30 C35 115.6(14) . . ?
C35 C30 C29 118.8(13) . . ?
C30 C31 H31 118.1 . . ?
C32 C31 C30 123.7(16) . . ?
C32 C31 H31 118.1 . . ?
C31 C32 H32 120.4 . . ?
C31 C32 C33 119.2(14) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.1(16) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(17) . . ?
C35 C34 H34 120.1 . . ?
C30 C35 H35 119.3 . . ?
C34 C35 C30 121.4(15) . . ?
C34 C35 H35 119.3 . . ?
C37 C36 H36 120.1 . . ?
C37 C36 C41 119.9(14) . . ?
C41 C36 H36 120.1 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.6(16) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.3(15) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.7(14) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(15) . . ?
C41 C40 H40 119.8 . . ?
C36 C41 C42 118.4(12) . . ?
C40 C41 C36 119.1(13) . . ?
C40 C41 C42 122.4(13) . . ?
O9 C42 C41 116.3(12) . . ?
O9 C42 C43 123.6(13) . . ?
C43 C42 C41 120.1(13) . . ?
C42 C43 H43 117.7 . . ?
C42 C43 C44 124.7(13) . . ?
C44 C43 H43 117.7 . . ?
O10 C44 C43 122.9(14) . . ?
O10 C44 C45 116.6(13) . . ?
C43 C44 C45 120.4(13) . . ?
C46 C45 C44 118.3(12) . . ?
C46 C45 C50 118.3(14) . . ?
C50 C45 C44 123.4(14) . . ?
C45 C46 H46 119.3 . . ?
C45 C46 C47 121.4(15) . . ?
C47 C46 H46 119.3 . . ?
C46 C47 H47 120.2 . . ?
C48 C47 C46 119.6(17) . . ?
C48 C47 H47 120.2 . . ?
C47 C48 H48 120.1 . . ?
C49 C48 C47 119.9(16) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 119.3 . . ?
C48 C49 C50 121.5(14) . . ?
C50 C49 H49 119.3 . . ?
C45 C50 H50 120.3 . . ?
C49 C50 C45 119.3(15) . . ?
C49 C50 H50 120.3 . . ?
O11 C51 N7 125.2(18) . . ?
O11 C51 H51 117.4 . . ?
N7 C51 H51 117.4 . . ?
N7 C52 H52A 109.5 . . ?
N7 C52 H52B 109.5 . . ?
N7 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N7 C53 H53A 109.5 . . ?
N7 C53 H53B 109.5 . . ?
N7 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O12 C54 N8 123.2(17) . . ?
O12 C54 H54 118.4 . . ?
N8 C54 H54 118.4 . . ?
N8 C55 H55A 109.5 . . ?
N8 C55 H55B 109.5 . . ?
N8 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N8 C56 H56A 109.5 . . ?
N8 C56 H56B 109.5 . . ?
N8 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C57 O13 H13A 109.5 . . ?
O13 C57 H57A 109.5 . . ?
O13 C57 H57B 109.5 . . ?
O13 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 O14 H14A 109.5 . . ?
O14 C58 H58A 109.5 . . ?
O14 C58 H58B 109.5 . . ?
O14 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O14 0.84 1.76 2.58(2) 166.0 1_645 yes
O13 H13A O1 0.84 1.85 2.681(16) 169.9 . yes
O14 H14A O4 0.84 2.08 2.638(16) 123.0 1_465 yes

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
Er1 O1 C1 C2 153.8(11) . . . . ?
Er1 O1 C1 C6 -25(2) . . . . ?
Er1 O2 C8 N2 19.0(18) . . . . ?
Er1 O2 C8 C9 -157.3(9) . . . . ?
Er1 O5 C18 N5 172.6(10) . . . . ?
Er1 O5 C18 C19 -10.6(16) . . . . ?
Er1 O7 C27 C26 -152.6(10) . . . . ?
Er1 O7 C27 C28 28(2) . . . . ?
Er1 O8 C29 C28 -24(3) . . . . ?
Er1 O8 C29 C30 157.7(10) . . . . ?
Er1 O11 C51 N7 -177.6(11) . . . . ?
Er1 N1 N2 C8 -12.3(13) . . . . ?
Er1 N1 C7 C6 -3(2) . . . . ?
Er1 N6 C19 C18 15.2(15) . . . . ?
Er1 N6 C19 C20 -164.6(11) . . . . ?
Er2 O2 C8 N2 -175.2(10) . . . . ?
Er2 O2 C8 C9 8.5(17) . . . . ?
Er2 O4 C11 C12 -157.8(12) . . . . ?
Er2 O4 C11 C16 22(2) . . . . ?
Er2 O5 C18 N5 -18.4(18) . . . . ?
Er2 O5 C18 C19 158.4(9) . . . . ?
Er2 O9 C42 C41 -156.6(11) . . . . ?
Er2 O9 C42 C43 24(2) . . . . ?
Er2 O10 C44 C43 -34(2) . . . . ?
Er2 O10 C44 C45 149.7(10) . . . . ?
Er2 O12 C54 N8 178.3(11) . . . . ?
Er2 N3 C9 C8 -14.4(15) . . . . ?
Er2 N3 C9 C10 168.3(12) . . . . ?
Er2 N4 N5 C18 9.4(13) . . . . ?
Er2 N4 C17 C16 0(2) . . . . ?
O1 C1 C2 C3 177.8(12) . . . . ?
O1 C1 C6 C5 -176.8(12) . . . . ?
O1 C1 C6 C7 8(2) . . . . ?
O2 C8 C9 N3 5.5(18) . . . . ?
O2 C8 C9 C10 -177.1(14) . . . . ?
O3 N3 C9 C8 178.6(12) . . . . ?
O3 N3 C9 C10 1(2) . . . . ?
O4 C11 C12 C13 -179.8(14) . . . . ?
O4 C11 C16 C15 177.7(13) . . . . ?
O4 C11 C16 C17 -9(2) . . . . ?
O5 C18 C19 N6 -5.2(18) . . . . ?
O5 C18 C19 C20 174.5(13) . . . . ?
O6 N6 C19 C18 -179.9(11) . . . . ?
O6 N6 C19 C20 0(2) . . . . ?
O7 C27 C28 C29 0(3) . . . . ?
O8 C29 C30 C31 160.0(16) . . . . ?
O8 C29 C30 C35 -22(2) . . . . ?
O9 C42 C43 C44 2(3) . . . . ?
O10 C44 C45 C46 -19(2) . . . . ?
O10 C44 C45 C50 162.8(15) . . . . ?
N1 N2 C8 O2 -4.1(19) . . . . ?
N1 N2 C8 C9 172.3(11) . . . . ?
N2 N1 C7 C6 168.7(12) . . . . ?
N2 C8 C9 N3 -171.2(12) . . . . ?
N2 C8 C9 C10 6(2) . . . . ?
N4 N5 C18 O5 5.7(19) . . . . ?
N4 N5 C18 C19 -171.1(11) . . . . ?
N5 N4 C17 C16 -173.1(12) . . . . ?
N5 C18 C19 N6 172.0(12) . . . . ?
N5 C18 C19 C20 -8(2) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C1 C6 C7 N1 4(2) . . . . ?
C2 C1 C6 C5 4(2) . . . . ?
C2 C1 C6 C7 -171.3(12) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C4 C5 C6 C1 -2(2) . . . . ?
C4 C5 C6 C7 173.5(13) . . . . ?
C5 C6 C7 N1 -171.5(13) . . . . ?
C6 C1 C2 C3 -3(2) . . . . ?
C7 N1 N2 C8 174.9(11) . . . . ?
C11 C12 C13 C14 2(2) . . . . ?
C11 C16 C17 N4 0(2) . . . . ?
C12 C11 C16 C15 -3(2) . . . . ?
C12 C11 C16 C17 170.5(13) . . . . ?
C12 C13 C14 C15 -2(2) . . . . ?
C13 C14 C15 C16 0(2) . . . . ?
C14 C15 C16 C11 3(2) . . . . ?
C14 C15 C16 C17 -171.1(14) . . . . ?
C15 C16 C17 N4 173.5(13) . . . . ?
C16 C11 C12 C13 1(2) . . . . ?
C17 N4 N5 C18 -176.4(11) . . . . ?
C21 C22 C23 C24 0(4) . . . . ?
C21 C26 C27 O7 12(2) . . . . ?
C21 C26 C27 C28 -168.3(16) . . . . ?
C22 C21 C26 C25 0(3) . . . . ?
C22 C21 C26 C27 178.9(18) . . . . ?
C22 C23 C24 C25 0(3) . . . . ?
C23 C24 C25 C26 1(3) . . . . ?
C24 C25 C26 C21 -1(3) . . . . ?
C24 C25 C26 C27 -179.1(16) . . . . ?
C25 C26 C27 O7 -169.5(16) . . . . ?
C25 C26 C27 C28 10(3) . . . . ?
C26 C21 C22 C23 0(3) . . . . ?
C26 C27 C28 C29 -179.4(15) . . . . ?
C27 C28 C29 O8 -2(3) . . . . ?
C27 C28 C29 C30 176.0(15) . . . . ?
C28 C29 C30 C31 -19(3) . . . . ?
C28 C29 C30 C35 159.3(16) . . . . ?
C29 C30 C31 C32 -177.3(17) . . . . ?
C29 C30 C35 C34 178.0(18) . . . . ?
C30 C31 C32 C33 -2(3) . . . . ?
C31 C30 C35 C34 -4(3) . . . . ?
C31 C32 C33 C34 -1(3) . . . . ?
C32 C33 C34 C35 2(3) . . . . ?
C33 C34 C35 C30 1(3) . . . . ?
C35 C30 C31 C32 5(3) . . . . ?
C36 C37 C38 C39 1(3) . . . . ?
C36 C41 C42 O9 22(2) . . . . ?
C36 C41 C42 C43 -158.1(15) . . . . ?
C37 C36 C41 C40 0(3) . . . . ?
C37 C36 C41 C42 -176.4(16) . . . . ?
C37 C38 C39 C40 0(3) . . . . ?
C38 C39 C40 C41 -2(3) . . . . ?
C39 C40 C41 C36 2(3) . . . . ?
C39 C40 C41 C42 178.2(16) . . . . ?
C40 C41 C42 O9 -154.5(16) . . . . ?
C40 C41 C42 C43 25(3) . . . . ?
C41 C36 C37 C38 -2(3) . . . . ?
C41 C42 C43 C44 -177.9(16) . . . . ?
C42 C43 C44 O10 3(3) . . . . ?
C42 C43 C44 C45 179.7(15) . . . . ?
C43 C44 C45 C46 164.3(17) . . . . ?
C43 C44 C45 C50 -14(3) . . . . ?
C44 C45 C46 C47 -177.6(19) . . . . ?
C44 C45 C50 C49 178.6(16) . . . . ?
C45 C46 C47 C48 0(3) . . . . ?
C46 C45 C50 C49 0(3) . . . . ?
C46 C47 C48 C49 -1(3) . . . . ?
C47 C48 C49 C50 3(3) . . . . ?
C48 C49 C50 C45 -2(3) . . . . ?
C50 C45 C46 C47 1(3) . . . . ?
C52 N7 C51 O11 1(2) . . . . ?
C53 N7 C51 O11 -179.7(15) . . . . ?
C55 N8 C54 O12 1(3) . . . . ?
C56 N8 C54 O12 179.1(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_11
_database_code_depnum_ccdc_archive 'CCDC 1812565'
_audit_update_record             
;
2018-04-30 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;
_audit_creation_date             2018-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C32 H40 N6 O12 Yb2'
_chemical_formula_sum            'C32 H40 N6 O12 Yb2'
_chemical_formula_weight         1046.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.8093(19)
_cell_length_b                   10.5348(19)
_cell_length_c                   11.064(2)
_cell_angle_alpha                101.692(2)
_cell_angle_beta                 111.471(2)
_cell_angle_gamma                99.058(3)
_cell_volume                     905.0(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3498
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_shelx_estimated_absorpt_T_max   0.574
_shelx_estimated_absorpt_T_min   0.423
_exptl_absorpt_coefficient_mu    5.205
_exptl_absorpt_correction_T_max  0.5740
_exptl_absorpt_correction_T_min  0.4225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             510
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11746
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.572
_diffrn_reflns_theta_min         3.222
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3953
_reflns_number_total             4105
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         4105
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0149
_refine_ls_R_factor_gt           0.0142
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0195P)²+0.3455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0370
_refine_ls_wR_factor_ref         0.0373
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H6 of O6
 At 1.5 times of:
  All C(H,H,H) groups, H3 of O3
2. Restrained distances
 O6-H6
 0.85 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C4(H4), C5(H5), C7(H7), C13(H13)
3.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C)
3.c Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.99442(2) 0.11517(2) 0.15580(2) 0.01282(3) Uani 1 1 d . . . . .
O1 O 0.90364(19) 0.27656(15) 0.23956(16) 0.0192(3) Uani 1 1 d . . . . .
O2 O 0.85337(17) -0.07221(14) -0.03062(14) 0.0140(3) Uani 1 1 d . . . . .
O3 O 0.8000(2) -0.44069(16) -0.22972(18) 0.0266(4) Uani 1 1 d . . . . .
H3 H 0.869849 -0.437494 -0.264941 0.040 Uiso 1 1 calc GR . . . .
O4 O 1.1762(2) 0.19021(16) 0.38155(15) 0.0212(3) Uani 1 1 d . . . . .
O5 O 1.0701(2) -0.06698(16) 0.22293(15) 0.0205(3) Uani 1 1 d . . . . .
O6 O 0.8348(2) 0.18379(16) -0.03519(16) 0.0220(3) Uani 1 1 d D . . . .
H6 H 0.861(4) 0.153(3) -0.099(2) 0.026 Uiso 1 1 d DR . . . .
N1 N 0.7267(2) 0.00050(17) 0.13789(17) 0.0151(3) Uani 1 1 d . . . . .
N2 N 0.6668(2) -0.13709(17) 0.06160(18) 0.0161(3) Uani 1 1 d . . . . .
N3 N 0.8118(2) -0.31189(18) -0.15862(18) 0.0177(4) Uani 1 1 d . . . . .
C1 C 0.7931(3) 0.2880(2) 0.2924(2) 0.0172(4) Uani 1 1 d . . . . .
C2 C 0.8042(3) 0.4150(2) 0.3728(2) 0.0207(4) Uani 1 1 d . . . . .
H2 H 0.890191 0.490037 0.386084 0.025 Uiso 1 1 calc R . . . .
C3 C 0.6931(3) 0.4325(2) 0.4325(2) 0.0241(5) Uani 1 1 d . . . . .
H3A H 0.705656 0.518593 0.487820 0.029 Uiso 1 1 calc R . . . .
C4 C 0.5632(3) 0.3260(3) 0.4127(2) 0.0254(5) Uani 1 1 d . . . . .
H4 H 0.487202 0.338568 0.454052 0.030 Uiso 1 1 calc R . . . .
C5 C 0.5462(3) 0.2013(2) 0.3319(2) 0.0217(4) Uani 1 1 d . . . . .
H5 H 0.456029 0.128830 0.316790 0.026 Uiso 1 1 calc R . . . .
C6 C 0.6592(3) 0.1786(2) 0.2711(2) 0.0170(4) Uani 1 1 d . . . . .
C7 C 0.6264(3) 0.0434(2) 0.1879(2) 0.0173(4) Uani 1 1 d . . . . .
H7 H 0.523713 -0.018186 0.168762 0.021 Uiso 1 1 calc R . . . .
C8 C 0.7450(3) -0.1615(2) -0.0166(2) 0.0144(4) Uani 1 1 d . . . . .
C9 C 0.7159(3) -0.3030(2) -0.0950(2) 0.0159(4) Uani 1 1 d . . . . .
C10 C 0.5951(3) -0.4156(2) -0.0907(2) 0.0229(5) Uani 1 1 d . . . . .
H10A H 0.584554 -0.498059 -0.156311 0.034 Uiso 1 1 calc GR . . . .
H10B H 0.484702 -0.395659 -0.113302 0.034 Uiso 1 1 calc GR . . . .
H10C H 0.636441 -0.427322 0.000454 0.034 Uiso 1 1 calc GR . . . .
C11 C 1.3116(4) 0.2299(3) 0.6199(3) 0.0403(7) Uani 1 1 d . . . . .
H11A H 1.430483 0.259217 0.636592 0.060 Uiso 1 1 calc GR . . . .
H11B H 1.302050 0.182001 0.685083 0.060 Uiso 1 1 calc GR . . . .
H11C H 1.265441 0.308237 0.630152 0.060 Uiso 1 1 calc GR . . . .
C12 C 1.2139(3) 0.1377(3) 0.4777(2) 0.0248(5) Uani 1 1 d . . . . .
C13 C 1.1757(3) -0.0011(3) 0.4606(2) 0.0291(5) Uani 1 1 d . . . . .
H13 H 1.196360 -0.031307 0.539093 0.035 Uiso 1 1 calc R . . . .
C14 C 1.1100(3) -0.0959(2) 0.3366(2) 0.0231(5) Uani 1 1 d . . . . .
C15 C 1.0851(4) -0.2429(3) 0.3284(3) 0.0371(6) Uani 1 1 d . . . . .
H15A H 0.971311 -0.292190 0.261296 0.056 Uiso 1 1 calc GR . . . .
H15B H 1.099182 -0.254846 0.417165 0.056 Uiso 1 1 calc GR . . . .
H15C H 1.168539 -0.277288 0.301533 0.056 Uiso 1 1 calc GR . . . .
C16 C 0.7815(4) 0.3037(3) -0.0445(3) 0.0310(6) Uani 1 1 d . . . . .
H16A H 0.738415 0.329422 0.024488 0.047 Uiso 1 1 calc GR . . . .
H16B H 0.692195 0.288500 -0.134563 0.047 Uiso 1 1 calc GR . . . .
H16C H 0.877384 0.375554 -0.029647 0.047 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 Yb1 3.8362(6) 2_755 ?
Yb1 O1 2.1728(15) . ?
Yb1 O2 2.2842(14) 2_755 ?
Yb1 O2 2.3230(14) . ?
Yb1 O4 2.3023(16) . ?
Yb1 O5 2.3013(16) . ?
Yb1 O6 2.3937(16) . ?
Yb1 N1 2.3928(18) . ?
Yb1 N3 2.4557(18) 2_755 ?
Yb1 C8 3.102(2) . ?
O1 C1 1.315(2) . ?
O2 C8 1.306(2) . ?
O3 H3 0.8400 . ?
O3 N3 1.391(2) . ?
O4 C12 1.259(3) . ?
O5 C14 1.290(3) . ?
O6 H6 0.840(10) . ?
O6 C16 1.424(3) . ?
N1 N2 1.425(2) . ?
N1 C7 1.294(3) . ?
N2 C8 1.300(3) . ?
N3 C9 1.286(3) . ?
C1 C2 1.415(3) . ?
C1 C6 1.426(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(3) . ?
C3 H3A 0.9500 . ?
C3 C4 1.389(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.415(3) . ?
C6 C7 1.450(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.494(3) . ?
C9 C10 1.484(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.511(3) . ?
C12 C13 1.405(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.377(3) . ?
C14 C15 1.510(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
O1 Yb1 Yb1 148.80(4) . 2_755 ?
O1 Yb1 O2 140.67(5) . 2_755 ?
O1 Yb1 O2 130.69(5) . . ?
O1 Yb1 O4 75.78(6) . . ?
O1 Yb1 O5 133.34(6) . . ?
O1 Yb1 O6 75.37(6) . . ?
O1 Yb1 N1 77.05(6) . . ?
O1 Yb1 N3 78.96(6) . 2_755 ?
O1 Yb1 C8 119.83(6) . . ?
O2 Yb1 Yb1 33.95(4) 2_755 2_755 ?
O2 Yb1 Yb1 33.31(3) . 2_755 ?
O2 Yb1 O2 67.26(6) 2_755 . ?
O2 Yb1 O4 108.71(6) 2_755 . ?
O2 Yb1 O5 82.47(5) 2_755 . ?
O2 Yb1 O6 81.65(5) 2_755 . ?
O2 Yb1 O6 70.92(5) . . ?
O2 Yb1 N1 132.75(5) 2_755 . ?
O2 Yb1 N1 65.56(5) . . ?
O2 Yb1 N3 123.62(5) . 2_755 ?
O2 Yb1 N3 64.37(5) 2_755 2_755 ?
O2 Yb1 C8 22.51(5) . . ?
O2 Yb1 C8 87.55(5) 2_755 . ?
O4 Yb1 Yb1 133.34(4) . 2_755 ?
O4 Yb1 O2 144.90(5) . . ?
O4 Yb1 O6 144.18(6) . . ?
O4 Yb1 N1 108.11(6) . . ?
O4 Yb1 N3 78.97(6) . 2_755 ?
O4 Yb1 C8 130.84(5) . . ?
O5 Yb1 Yb1 75.00(4) . 2_755 ?
O5 Yb1 O2 72.64(5) . . ?
O5 Yb1 O4 72.27(6) . . ?
O5 Yb1 O6 143.49(6) . . ?
O5 Yb1 N1 81.57(6) . . ?
O5 Yb1 N3 125.59(6) . 2_755 ?
O5 Yb1 C8 64.15(6) . . ?
O6 Yb1 Yb1 73.48(4) . 2_755 ?
O6 Yb1 N3 75.06(6) . 2_755 ?
O6 Yb1 C8 82.51(6) . . ?
N1 Yb1 Yb1 98.84(4) . 2_755 ?
N1 Yb1 O6 85.50(6) . . ?
N1 Yb1 N3 152.24(6) . 2_755 ?
N1 Yb1 C8 45.63(6) . . ?
N3 Yb1 Yb1 94.46(4) 2_755 2_755 ?
N3 Yb1 C8 145.98(6) 2_755 . ?
C8 Yb1 Yb1 54.21(4) . 2_755 ?
C1 O1 Yb1 136.68(14) . . ?
Yb1 O2 Yb1 112.74(6) 2_755 . ?
C8 O2 Yb1 114.57(12) . . ?
C8 O2 Yb1 125.89(12) . 2_755 ?
N3 O3 H3 109.5 . . ?
C12 O4 Yb1 134.51(15) . . ?
C14 O5 Yb1 132.97(15) . . ?
Yb1 O6 H6 107(2) . . ?
C16 O6 Yb1 131.57(14) . . ?
C16 O6 H6 113(2) . . ?
N2 N1 Yb1 115.95(12) . . ?
C7 N1 Yb1 130.16(14) . . ?
C7 N1 N2 113.89(17) . . ?
C8 N2 N1 109.67(16) . . ?
O3 N3 Yb1 121.49(13) . 2_755 ?
C9 N3 Yb1 122.64(14) . 2_755 ?
C9 N3 O3 115.87(18) . . ?
O1 C1 C2 119.1(2) . . ?
O1 C1 C6 123.21(19) . . ?
C2 C1 C6 117.67(19) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.6(2) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3A 119.6 . . ?
C2 C3 C4 120.9(2) . . ?
C4 C3 H3A 119.6 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(2) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 121.9(2) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C7 124.74(18) . . ?
C5 C6 C1 118.9(2) . . ?
C5 C6 C7 116.3(2) . . ?
N1 C7 C6 124.74(19) . . ?
N1 C7 H7 117.6 . . ?
C6 C7 H7 117.6 . . ?
O2 C8 Yb1 42.92(9) . . ?
O2 C8 C9 115.62(17) . . ?
N2 C8 Yb1 85.90(12) . . ?
N2 C8 O2 125.44(19) . . ?
N2 C8 C9 118.91(18) . . ?
C9 C8 Yb1 148.78(14) . . ?
N3 C9 C8 111.40(18) . . ?
N3 C9 C10 126.6(2) . . ?
C10 C9 C8 121.98(18) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
O4 C12 C11 117.8(2) . . ?
O4 C12 C13 124.1(2) . . ?
C13 C12 C11 118.1(2) . . ?
C12 C13 H13 118.1 . . ?
C14 C13 C12 123.7(2) . . ?
C14 C13 H13 118.1 . . ?
O5 C14 C13 123.7(2) . . ?
O5 C14 C15 116.1(2) . . ?
C13 C14 C15 120.1(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O6 C16 H16A 109.5 . . ?
O6 C16 H16B 109.5 . . ?
O6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O1 0.84 2.29 2.946(2) 134.6 2_755 yes
O6 H6 O5 0.840(10) 1.831(11) 2.664(2) 171(3) 2_755 yes

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
Yb1 O1 C1 C2 161.09(16) . . . . ?
Yb1 O1 C1 C6 -20.0(3) . . . . ?
Yb1 O2 C8 Yb1 148.81(18) 2_755 . . . ?
Yb1 O2 C8 N2 26.6(3) . . . . ?
Yb1 O2 C8 N2 175.39(15) 2_755 . . . ?
Yb1 O2 C8 C9 -2.5(2) 2_755 . . . ?
Yb1 O2 C8 C9 -151.29(14) . . . . ?
Yb1 O4 C12 C11 -166.32(19) . . . . ?
Yb1 O4 C12 C13 15.8(4) . . . . ?
Yb1 O5 C14 C13 -25.0(4) . . . . ?
Yb1 O5 C14 C15 156.48(18) . . . . ?
Yb1 N1 N2 C8 -19.5(2) . . . . ?
Yb1 N1 C7 C6 -0.4(3) . . . . ?
Yb1 N3 C9 C8 -2.7(2) 2_755 . . . ?
Yb1 N3 C9 C10 179.98(17) 2_755 . . . ?
Yb1 C8 C9 N3 -35.9(3) . . . . ?
Yb1 C8 C9 C10 141.5(2) . . . . ?
O1 C1 C2 C3 -179.0(2) . . . . ?
O1 C1 C6 C5 -179.7(2) . . . . ?
O1 C1 C6 C7 -1.1(3) . . . . ?
O2 C8 C9 N3 3.2(3) . . . . ?
O2 C8 C9 C10 -179.36(19) . . . . ?
O3 N3 C9 C8 177.09(17) . . . . ?
O3 N3 C9 C10 -0.2(3) . . . . ?
O4 C12 C13 C14 7.7(4) . . . . ?
N1 N2 C8 Yb1 13.39(14) . . . . ?
N1 N2 C8 O2 -4.4(3) . . . . ?
N1 N2 C8 C9 173.41(17) . . . . ?
N2 N1 C7 C6 178.94(19) . . . . ?
N2 C8 C9 N3 -174.80(19) . . . . ?
N2 C8 C9 C10 2.6(3) . . . . ?
C1 C2 C3 C4 -1.6(4) . . . . ?
C1 C6 C7 N1 10.0(3) . . . . ?
C2 C1 C6 C5 -0.8(3) . . . . ?
C2 C1 C6 C7 177.8(2) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C3 C4 C5 C6 1.3(4) . . . . ?
C4 C5 C6 C1 -0.9(3) . . . . ?
C4 C5 C6 C7 -179.6(2) . . . . ?
C5 C6 C7 N1 -171.4(2) . . . . ?
C6 C1 C2 C3 2.0(3) . . . . ?
C7 N1 N2 C8 161.12(18) . . . . ?
C11 C12 C13 C14 -170.1(3) . . . . ?
C12 C13 C14 O5 -3.1(4) . . . . ?
C12 C13 C14 C15 175.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10
_database_code_depnum_ccdc_archive 'CCDC 1812564'
_audit_update_record             
;
2018-04-30 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;
_audit_creation_date             2018-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C32 H40 Er2 N6 O12'
_chemical_formula_sum            'C32 H40 Er2 N6 O12'
_chemical_formula_weight         1035.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.0652(14)
_cell_length_b                   9.4584(17)
_cell_length_c                   11.0550(16)
_cell_angle_alpha                90.012(10)
_cell_angle_beta                 104.304(10)
_cell_angle_gamma                94.469(13)
_cell_volume                     915.5(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3139
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_shelx_estimated_absorpt_T_max   0.564
_shelx_estimated_absorpt_T_min   0.458
_exptl_absorpt_coefficient_mu    4.620
_exptl_absorpt_correction_T_max  0.5640
_exptl_absorpt_correction_T_min  0.4584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11587
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_min         3.045
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3923
_reflns_number_total             4111
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4111
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0172
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0321P)²+1.4285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0553
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H6 of O6
 At 1.5 times of:
  All C(H,H,H) groups, H3 of O3
2.a Aromatic/amide H refined with riding coordinates:
 O6(H6), C2(H2), C3(H3A), C4(H4), C5(H5), C7(H7), C13(H13)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.03985(2) 0.11515(2) 0.36503(2) 0.01512(5) Uani 1 1 d . . . . .
O1 O 0.1752(2) 0.2927(2) 0.3046(2) 0.0228(4) Uani 1 1 d . . . . .
O2 O 0.1242(2) -0.0626(2) 0.50891(18) 0.0160(4) Uani 1 1 d . . . . .
O3 O 0.0971(3) -0.4411(2) 0.6511(2) 0.0307(5) Uani 1 1 d . . . . .
H3 H 0.025231 -0.442463 0.686697 0.046 Uiso 1 1 calc GR . . . .
O4 O -0.0583(3) -0.1000(2) 0.2672(2) 0.0227(4) Uani 1 1 d . . . . .
O5 O -0.1100(3) 0.1629(2) 0.1715(2) 0.0258(5) Uani 1 1 d . . . . .
O6 O 0.1706(2) 0.2377(2) 0.5596(2) 0.0202(4) Uani 1 1 d . . . . .
H6 H 0.114204 0.288178 0.604755 0.024 Uiso 1 1 calc R . . . .
N1 N 0.2766(3) 0.0180(3) 0.3540(2) 0.0178(5) Uani 1 1 d . . . . .
N2 N 0.3001(3) -0.1204(3) 0.4012(2) 0.0197(5) Uani 1 1 d . . . . .
N3 N 0.1133(3) -0.3102(3) 0.5984(2) 0.0188(5) Uani 1 1 d . . . . .
C1 C 0.2919(3) 0.3138(3) 0.2556(3) 0.0182(6) Uani 1 1 d . . . . .
C2 C 0.3210(4) 0.4474(3) 0.2037(3) 0.0214(6) Uani 1 1 d . . . . .
H2 H 0.253626 0.519551 0.203462 0.026 Uiso 1 1 calc R . . . .
C3 C 0.4452(4) 0.4744(3) 0.1536(3) 0.0242(6) Uani 1 1 d . . . . .
H3A H 0.461362 0.564682 0.119275 0.029 Uiso 1 1 calc R . . . .
C4 C 0.5478(4) 0.3718(4) 0.1524(3) 0.0255(7) Uani 1 1 d . . . . .
H4 H 0.633278 0.391628 0.118080 0.031 Uiso 1 1 calc R . . . .
C5 C 0.5221(4) 0.2410(4) 0.2020(3) 0.0230(6) Uani 1 1 d . . . . .
H5 H 0.591149 0.170547 0.201321 0.028 Uiso 1 1 calc R . . . .
C6 C 0.3960(3) 0.2089(3) 0.2538(3) 0.0197(6) Uani 1 1 d . . . . .
C7 C 0.3856(3) 0.0695(3) 0.3063(3) 0.0193(6) Uani 1 1 d . . . . .
H7 H 0.465752 0.010702 0.305774 0.023 Uiso 1 1 calc R . . . .
C8 C 0.2132(3) -0.1506(3) 0.4766(3) 0.0156(5) Uani 1 1 d . . . . .
C9 C 0.2099(3) -0.2950(3) 0.5304(3) 0.0179(5) Uani 1 1 d . . . . .
C10 C 0.3039(4) -0.4071(3) 0.5035(3) 0.0241(6) Uani 1 1 d . . . . .
H10A H 0.382732 -0.424739 0.579122 0.036 Uiso 1 1 calc GR . . . .
H10B H 0.352530 -0.375933 0.437090 0.036 Uiso 1 1 calc GR . . . .
H10C H 0.238547 -0.494565 0.476669 0.036 Uiso 1 1 calc GR . . . .
C11 C -0.1339(6) -0.3010(4) 0.1308(4) 0.0436(10) Uani 1 1 d . . . . .
H11A H -0.032506 -0.337037 0.154733 0.065 Uiso 1 1 calc GR . . . .
H11B H -0.179813 -0.322179 0.042100 0.065 Uiso 1 1 calc GR . . . .
H11C H -0.198907 -0.346518 0.180855 0.065 Uiso 1 1 calc GR . . . .
C12 C -0.1193(4) -0.1423(4) 0.1535(3) 0.0278(7) Uani 1 1 d . . . . .
C13 C -0.1693(5) -0.0521(4) 0.0563(3) 0.0349(8) Uani 1 1 d . . . . .
H13 H -0.208826 -0.092492 -0.024996 0.042 Uiso 1 1 calc R . . . .
C14 C -0.1650(4) 0.0961(4) 0.0706(3) 0.0278(7) Uani 1 1 d . . . . .
C15 C -0.2352(5) 0.1815(4) -0.0415(3) 0.0402(9) Uani 1 1 d . . . . .
H15A H -0.346732 0.168521 -0.058314 0.060 Uiso 1 1 calc GR . . . .
H15B H -0.202604 0.149156 -0.114326 0.060 Uiso 1 1 calc GR . . . .
H15C H -0.201612 0.282099 -0.024479 0.060 Uiso 1 1 calc GR . . . .
C16 C 0.3329(4) 0.2343(4) 0.6067(4) 0.0314(8) Uani 1 1 d . . . . .
H16A H 0.355737 0.140928 0.641697 0.047 Uiso 1 1 calc GR . . . .
H16B H 0.370468 0.307618 0.672062 0.047 Uiso 1 1 calc GR . . . .
H16C H 0.383163 0.251847 0.538610 0.047 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 Er1 3.8723(6) 2_556 ?
Er1 O1 2.204(2) . ?
Er1 O2 2.3039(19) 2_556 ?
Er1 O2 2.354(2) . ?
Er1 O4 2.312(2) . ?
Er1 O5 2.299(2) . ?
Er1 O6 2.429(2) . ?
Er1 N1 2.430(3) . ?
Er1 N3 2.484(3) 2_556 ?
O1 C1 1.305(4) . ?
O2 C8 1.311(3) . ?
O3 H3 0.8400 . ?
O3 N3 1.381(3) . ?
O4 C12 1.291(4) . ?
O5 C14 1.253(4) . ?
O6 H6 0.9500 . ?
O6 C16 1.437(4) . ?
N1 N2 1.421(3) . ?
N1 C7 1.294(4) . ?
N2 C8 1.299(4) . ?
N3 C9 1.288(4) . ?
C1 C2 1.421(4) . ?
C1 C6 1.425(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(4) . ?
C3 H3A 0.9500 . ?
C3 C4 1.398(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.413(4) . ?
C6 C7 1.447(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.491(4) . ?
C9 C10 1.484(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.511(5) . ?
C12 C13 1.382(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.407(5) . ?
C14 C15 1.511(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
O1 Er1 Er1 148.31(6) . 2_556 ?
O1 Er1 O2 142.28(8) . 2_556 ?
O1 Er1 O2 128.72(8) . . ?
O1 Er1 O4 130.27(8) . . ?
O1 Er1 O5 77.68(9) . . ?
O1 Er1 O6 76.60(8) . . ?
O1 Er1 N1 75.18(8) . . ?
O1 Er1 N3 81.82(8) . 2_556 ?
O2 Er1 Er1 33.36(5) . 2_556 ?
O2 Er1 Er1 34.18(5) 2_556 2_556 ?
O2 Er1 O2 67.54(8) 2_556 . ?
O2 Er1 O4 85.00(7) 2_556 . ?
O2 Er1 O6 73.83(7) . . ?
O2 Er1 O6 77.40(7) 2_556 . ?
O2 Er1 N1 131.53(8) 2_556 . ?
O2 Er1 N1 64.00(7) . . ?
O2 Er1 N3 124.87(7) . 2_556 ?
O2 Er1 N3 64.14(7) 2_556 2_556 ?
O4 Er1 Er1 76.80(5) . 2_556 ?
O4 Er1 O2 73.12(7) . . ?
O4 Er1 O6 146.48(7) . . ?
O4 Er1 N1 80.61(8) . . ?
O4 Er1 N3 125.46(8) . 2_556 ?
O5 Er1 Er1 132.14(6) . 2_556 ?
O5 Er1 O2 106.50(8) . 2_556 ?
O5 Er1 O2 145.66(8) . . ?
O5 Er1 O4 72.65(8) . . ?
O5 Er1 O6 139.68(8) . . ?
O5 Er1 N1 112.64(8) . . ?
O5 Er1 N3 74.75(8) . 2_556 ?
O6 Er1 Er1 72.59(5) . 2_556 ?
O6 Er1 N1 89.97(8) . . ?
O6 Er1 N3 71.29(8) . 2_556 ?
N1 Er1 Er1 97.35(6) . 2_556 ?
N1 Er1 N3 153.23(8) . 2_556 ?
N3 Er1 Er1 95.05(6) 2_556 2_556 ?
C1 O1 Er1 139.2(2) . . ?
Er1 O2 Er1 112.46(8) 2_556 . ?
C8 O2 Er1 116.02(16) . . ?
C8 O2 Er1 125.60(17) . 2_556 ?
N3 O3 H3 109.5 . . ?
C12 O4 Er1 135.4(2) . . ?
C14 O5 Er1 136.5(2) . . ?
Er1 O6 H6 119.8 . . ?
C16 O6 Er1 120.3(2) . . ?
C16 O6 H6 119.8 . . ?
N2 N1 Er1 116.86(17) . . ?
C7 N1 Er1 130.4(2) . . ?
C7 N1 N2 112.7(2) . . ?
C8 N2 N1 109.8(2) . . ?
O3 N3 Er1 120.54(18) . 2_556 ?
C9 N3 Er1 122.3(2) . 2_556 ?
C9 N3 O3 117.1(3) . . ?
O1 C1 C2 119.7(3) . . ?
O1 C1 C6 122.9(3) . . ?
C2 C1 C6 117.4(3) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.3(3) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3A 119.3 . . ?
C2 C3 C4 121.4(3) . . ?
C4 C3 H3A 119.3 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.8(3) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C7 124.3(3) . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 C7 116.1(3) . . ?
N1 C7 C6 125.7(3) . . ?
N1 C7 H7 117.2 . . ?
C6 C7 H7 117.2 . . ?
O2 C8 C9 116.2(2) . . ?
N2 C8 O2 124.5(3) . . ?
N2 C8 C9 119.3(3) . . ?
N3 C9 C8 111.7(3) . . ?
N3 C9 C10 125.2(3) . . ?
C10 C9 C8 123.1(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
O4 C12 C11 115.7(3) . . ?
O4 C12 C13 123.9(3) . . ?
C13 C12 C11 120.5(3) . . ?
C12 C13 H13 118.0 . . ?
C12 C13 C14 123.9(3) . . ?
C14 C13 H13 118.0 . . ?
O5 C14 C13 124.3(3) . . ?
O5 C14 C15 117.1(3) . . ?
C13 C14 C15 118.6(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O6 C16 H16A 109.5 . . ?
O6 C16 H16B 109.5 . . ?
O6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O1 0.84 2.41 3.072(3) 136.4 2_556 yes
O6 H6 O3 0.95 2.64 3.368(3) 134.3 1_565 yes

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
Er1 O1 C1 C2 165.0(2) . . . . ?
Er1 O1 C1 C6 -16.4(5) . . . . ?
Er1 O2 C8 N2 177.0(2) 2_556 . . . ?
Er1 O2 C8 N2 26.2(3) . . . . ?
Er1 O2 C8 C9 -152.79(18) . . . . ?
Er1 O2 C8 C9 -2.1(3) 2_556 . . . ?
Er1 O4 C12 C11 166.5(3) . . . . ?
Er1 O4 C12 C13 -13.4(6) . . . . ?
Er1 O5 C14 C13 12.9(6) . . . . ?
Er1 O5 C14 C15 -169.0(3) . . . . ?
Er1 N1 N2 C8 -20.2(3) . . . . ?
Er1 N1 C7 C6 4.9(4) . . . . ?
Er1 N3 C9 C8 -1.3(3) 2_556 . . . ?
Er1 N3 C9 C10 -179.4(2) 2_556 . . . ?
O1 C1 C2 C3 178.6(3) . . . . ?
O1 C1 C6 C5 -178.3(3) . . . . ?
O1 C1 C6 C7 -0.7(5) . . . . ?
O2 C8 C9 N3 2.1(4) . . . . ?
O2 C8 C9 C10 -179.8(3) . . . . ?
O3 N3 C9 C8 178.5(2) . . . . ?
O3 N3 C9 C10 0.5(4) . . . . ?
O4 C12 C13 C14 -2.6(6) . . . . ?
N1 N2 C8 O2 -3.5(4) . . . . ?
N1 N2 C8 C9 175.5(2) . . . . ?
N2 N1 C7 C6 -178.4(3) . . . . ?
N2 C8 C9 N3 -177.0(3) . . . . ?
N2 C8 C9 C10 1.1(4) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C1 C6 C7 N1 4.9(5) . . . . ?
C2 C1 C6 C5 0.3(4) . . . . ?
C2 C1 C6 C7 177.9(3) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C4 C5 C6 C1 -0.2(5) . . . . ?
C4 C5 C6 C7 -178.0(3) . . . . ?
C5 C6 C7 N1 -177.4(3) . . . . ?
C6 C1 C2 C3 -0.1(4) . . . . ?
C7 N1 N2 C8 162.6(3) . . . . ?
C11 C12 C13 C14 177.5(4) . . . . ?
C12 C13 C14 O5 3.1(6) . . . . ?
C12 C13 C14 C15 -175.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9
_database_code_depnum_ccdc_archive 'CCDC 1812563'
_audit_update_record             
;
2018-04-30 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;
_audit_creation_date             2018-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C32 H40 Dy2 N6 O12'
_chemical_formula_sum            'C32 H40 Dy2 N6 O12'
_chemical_formula_weight         1025.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.1445(14)
_cell_length_b                   9.4840(17)
_cell_length_c                   11.0533(16)
_cell_angle_alpha                89.749(9)
_cell_angle_beta                 75.703(5)
_cell_angle_gamma                85.535(8)
_cell_volume                     926.0(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3288
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.641
_shelx_estimated_absorpt_T_min   0.496
_exptl_absorpt_coefficient_mu    4.071
_exptl_absorpt_correction_T_max  0.6408
_exptl_absorpt_correction_T_min  0.4965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             502
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11848
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_min         3.029
_diffrn_ambient_temperature      133.15
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3806
_reflns_number_total             4161
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4161
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0157
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0195P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0366
_refine_ls_wR_factor_ref         0.0371
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H6 of O6
 At 1.5 times of:
  All C(H,H,H) groups, H3 of O3
2.a Aromatic/amide H refined with riding coordinates:
 O6(H6), C2(H2), C3(H3A), C4(H4), C5(H5), C7(H7), C13(H13)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.04009(2) 0.88306(2) 0.63615(2) 0.01798(4) Uani 1 1 d . . . . .
O1 O 0.17867(17) 0.70831(16) 0.69642(15) 0.0272(3) Uani 1 1 d . . . . .
O2 O 0.12328(16) 1.06449(15) 0.49212(13) 0.0189(3) Uani 1 1 d . . . . .
O3 O 0.1002(2) 1.44384(18) 0.35023(18) 0.0377(4) Uani 1 1 d . . . . .
H3 H 0.029963 1.446421 0.313440 0.057 Uiso 1 1 calc GR . . . .
O4 O -0.1100(2) 0.83402(19) 0.83183(15) 0.0328(4) Uani 1 1 d . . . . .
O5 O -0.06127(18) 1.09829(17) 0.73622(14) 0.0288(4) Uani 1 1 d . . . . .
O6 O 0.17175(16) 0.76233(16) 0.43764(14) 0.0238(3) Uani 1 1 d . . . . .
H6 H 0.115803 0.713240 0.391791 0.029 Uiso 1 1 calc R . . . .
N1 N 0.2779(2) 0.98234(19) 0.64533(16) 0.0209(4) Uani 1 1 d . . . . .
N2 N 0.2996(2) 1.12079(19) 0.59853(17) 0.0224(4) Uani 1 1 d . . . . .
N3 N 0.1139(2) 1.31298(19) 0.40254(16) 0.0217(4) Uani 1 1 d . . . . .
C1 C 0.2954(2) 0.6871(2) 0.74384(19) 0.0222(4) Uani 1 1 d . . . . .
C2 C 0.3257(3) 0.5550(2) 0.7962(2) 0.0261(5) Uani 1 1 d . . . . .
H2 H 0.259026 0.482765 0.797133 0.031 Uiso 1 1 calc R . . . .
C3 C 0.4488(3) 0.5279(3) 0.8457(2) 0.0300(5) Uani 1 1 d . . . . .
H3A H 0.465613 0.437852 0.880025 0.036 Uiso 1 1 calc R . . . .
C4 C 0.5493(3) 0.6311(3) 0.8461(2) 0.0314(5) Uani 1 1 d . . . . .
H4 H 0.634324 0.611933 0.880316 0.038 Uiso 1 1 calc R . . . .
C5 C 0.5236(3) 0.7607(3) 0.7965(2) 0.0282(5) Uani 1 1 d . . . . .
H5 H 0.591827 0.831182 0.796881 0.034 Uiso 1 1 calc R . . . .
C6 C 0.3984(2) 0.7922(2) 0.74473(19) 0.0222(4) Uani 1 1 d . . . . .
C7 C 0.3865(2) 0.9309(2) 0.6921(2) 0.0230(4) Uani 1 1 d . . . . .
H7 H 0.465954 0.989807 0.691883 0.028 Uiso 1 1 calc R . . . .
C8 C 0.2122(2) 1.1515(2) 0.52437(19) 0.0183(4) Uani 1 1 d . . . . .
C9 C 0.2089(2) 1.2961(2) 0.47131(19) 0.0200(4) Uani 1 1 d . . . . .
C10 C 0.3040(3) 1.4058(2) 0.4984(2) 0.0281(5) Uani 1 1 d . . . . .
H10A H 0.378132 1.427705 0.421523 0.042 Uiso 1 1 calc GR . . . .
H10B H 0.357063 1.370623 0.560753 0.042 Uiso 1 1 calc GR . . . .
H10C H 0.239576 1.491578 0.530737 0.042 Uiso 1 1 calc GR . . . .
C11 C -0.2355(4) 0.8148(4) 1.0448(2) 0.0534(8) Uani 1 1 d . . . . .
H11A H -0.345951 0.823736 1.059396 0.080 Uiso 1 1 calc GR . . . .
H11B H -0.207015 0.849715 1.118468 0.080 Uiso 1 1 calc GR . . . .
H11C H -0.198117 0.715253 1.029227 0.080 Uiso 1 1 calc GR . . . .
C12 C -0.1666(3) 0.9008(3) 0.9328(2) 0.0341(6) Uani 1 1 d . . . . .
C13 C -0.1717(4) 1.0482(3) 0.9462(2) 0.0441(7) Uani 1 1 d . . . . .
H13 H -0.211848 1.088222 1.027365 0.053 Uiso 1 1 calc R . . . .
C14 C -0.1225(3) 1.1391(3) 0.8495(2) 0.0360(6) Uani 1 1 d . . . . .
C15 C -0.1397(5) 1.2965(3) 0.8728(3) 0.0578(9) Uani 1 1 d . . . . .
H15A H -0.040246 1.334520 0.847379 0.087 Uiso 1 1 calc GR . . . .
H15B H -0.183508 1.316327 0.961826 0.087 Uiso 1 1 calc GR . . . .
H15C H -0.206594 1.341004 0.824205 0.087 Uiso 1 1 calc GR . . . .
C16 C 0.3323(3) 0.7658(3) 0.3910(3) 0.0365(6) Uani 1 1 d . . . . .
H16A H 0.355041 0.858448 0.354732 0.055 Uiso 1 1 calc GR . . . .
H16B H 0.369834 0.691834 0.326775 0.055 Uiso 1 1 calc GR . . . .
H16C H 0.381659 0.749473 0.459613 0.055 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Dy1 3.9108(5) 2_576 ?
Dy1 O1 2.2084(15) . ?
Dy1 O2 2.3267(14) 2_576 ?
Dy1 O2 2.3782(14) . ?
Dy1 O4 2.3244(16) . ?
Dy1 O5 2.3384(16) . ?
Dy1 O6 2.4653(15) . ?
Dy1 N1 2.4610(18) . ?
Dy1 N3 2.5169(19) 2_576 ?
O1 C1 1.302(3) . ?
O2 C8 1.311(2) . ?
O3 H3 0.8400 . ?
O3 N3 1.377(2) . ?
O4 C12 1.259(3) . ?
O5 C14 1.286(3) . ?
O6 H6 0.9500 . ?
O6 C16 1.434(3) . ?
N1 N2 1.419(2) . ?
N1 C7 1.291(3) . ?
N2 C8 1.296(3) . ?
N3 C9 1.289(3) . ?
C1 C2 1.415(3) . ?
C1 C6 1.425(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(3) . ?
C3 H3A 0.9500 . ?
C3 C4 1.395(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.413(3) . ?
C6 C7 1.443(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.490(3) . ?
C9 C10 1.483(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.510(3) . ?
C12 C13 1.402(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(4) . ?
C14 C15 1.505(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
O1 Dy1 Dy1 148.09(4) . 2_576 ?
O1 Dy1 O2 142.90(6) . 2_576 ?
O1 Dy1 O2 128.00(5) . . ?
O1 Dy1 O4 78.34(6) . . ?
O1 Dy1 O5 129.84(6) . . ?
O1 Dy1 O6 77.08(6) . . ?
O1 Dy1 N1 74.33(6) . . ?
O1 Dy1 N3 83.37(6) . 2_576 ?
O2 Dy1 Dy1 34.20(3) 2_576 2_576 ?
O2 Dy1 Dy1 33.36(3) . 2_576 ?
O2 Dy1 O2 67.56(6) 2_576 . ?
O2 Dy1 O5 85.10(5) 2_576 . ?
O2 Dy1 O6 73.77(5) . . ?
O2 Dy1 O6 76.77(5) 2_576 . ?
O2 Dy1 N1 63.42(5) . . ?
O2 Dy1 N1 130.98(5) 2_576 . ?
O2 Dy1 N3 63.55(5) 2_576 2_576 ?
O2 Dy1 N3 124.68(5) . 2_576 ?
O4 Dy1 Dy1 132.06(5) . 2_576 ?
O4 Dy1 O2 145.10(6) . . ?
O4 Dy1 O2 106.72(6) . 2_576 ?
O4 Dy1 O5 72.02(6) . . ?
O4 Dy1 O6 140.27(6) . . ?
O4 Dy1 N1 113.13(6) . . ?
O4 Dy1 N3 75.16(6) . 2_576 ?
O5 Dy1 Dy1 76.89(4) . 2_576 ?
O5 Dy1 O2 73.18(5) . . ?
O5 Dy1 O6 146.38(5) . . ?
O5 Dy1 N1 81.28(6) . . ?
O5 Dy1 N3 124.72(6) . 2_576 ?
O6 Dy1 Dy1 72.18(4) . 2_576 ?
O6 Dy1 N3 71.40(5) . 2_576 ?
N1 Dy1 Dy1 96.78(4) . 2_576 ?
N1 Dy1 O6 89.48(6) . . ?
N1 Dy1 N3 153.48(6) . 2_576 ?
N3 Dy1 Dy1 94.64(4) 2_576 2_576 ?
C1 O1 Dy1 140.29(15) . . ?
Dy1 O2 Dy1 112.44(6) 2_576 . ?
C8 O2 Dy1 126.02(12) . 2_576 ?
C8 O2 Dy1 116.13(12) . . ?
N3 O3 H3 109.5 . . ?
C12 O4 Dy1 136.70(16) . . ?
C14 O5 Dy1 135.64(16) . . ?
Dy1 O6 H6 119.8 . . ?
C16 O6 Dy1 120.37(15) . . ?
C16 O6 H6 119.8 . . ?
N2 N1 Dy1 116.82(12) . . ?
C7 N1 Dy1 130.11(15) . . ?
C7 N1 N2 112.98(18) . . ?
C8 N2 N1 109.96(17) . . ?
O3 N3 Dy1 121.02(14) . 2_576 ?
C9 N3 Dy1 122.06(14) . 2_576 ?
C9 N3 O3 116.93(19) . . ?
O1 C1 C2 120.2(2) . . ?
O1 C1 C6 122.76(19) . . ?
C2 C1 C6 117.0(2) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.0(2) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3A 119.6 . . ?
C2 C3 C4 120.8(2) . . ?
C4 C3 H3A 119.6 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(2) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.8(2) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C7 124.11(19) . . ?
C5 C6 C1 119.5(2) . . ?
C5 C6 C7 116.4(2) . . ?
N1 C7 C6 126.1(2) . . ?
N1 C7 H7 117.0 . . ?
C6 C7 H7 117.0 . . ?
O2 C8 C9 116.23(18) . . ?
N2 C8 O2 124.86(19) . . ?
N2 C8 C9 118.91(19) . . ?
N3 C9 C8 112.13(19) . . ?
N3 C9 C10 125.4(2) . . ?
C10 C9 C8 122.48(19) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
O4 C12 C11 116.9(3) . . ?
O4 C12 C13 124.2(2) . . ?
C13 C12 C11 118.9(2) . . ?
C12 C13 H13 117.8 . . ?
C14 C13 C12 124.5(2) . . ?
C14 C13 H13 117.8 . . ?
O5 C14 C13 123.9(2) . . ?
O5 C14 C15 115.8(2) . . ?
C13 C14 C15 120.3(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O6 C16 H16A 109.5 . . ?
O6 C16 H16B 109.5 . . ?
O6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O1 0.84 2.52 3.175(3) 135.8 2_576 yes
O6 H6 O3 0.95 2.62 3.336(3) 132.6 1_545 yes

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
Dy1 O1 C1 C2 164.70(16) . . . . ?
Dy1 O1 C1 C6 -16.0(3) . . . . ?
Dy1 O2 C8 N2 178.22(15) 2_576 . . . ?
Dy1 O2 C8 N2 26.3(3) . . . . ?
Dy1 O2 C8 C9 -153.12(13) . . . . ?
Dy1 O2 C8 C9 -1.2(2) 2_576 . . . ?
Dy1 O4 C12 C11 -169.3(2) . . . . ?
Dy1 O4 C12 C13 12.0(4) . . . . ?
Dy1 O5 C14 C13 -13.6(4) . . . . ?
Dy1 O5 C14 C15 166.8(2) . . . . ?
Dy1 N1 N2 C8 -20.2(2) . . . . ?
Dy1 N1 C7 C6 4.8(3) . . . . ?
Dy1 N3 C9 C8 -1.1(2) 2_576 . . . ?
Dy1 N3 C9 C10 179.83(16) 2_576 . . . ?
O1 C1 C2 C3 179.2(2) . . . . ?
O1 C1 C6 C5 -179.2(2) . . . . ?
O1 C1 C6 C7 -1.1(3) . . . . ?
O2 C8 C9 N3 1.4(3) . . . . ?
O2 C8 C9 C10 -179.49(19) . . . . ?
O3 N3 C9 C8 179.07(17) . . . . ?
O3 N3 C9 C10 0.0(3) . . . . ?
O4 C12 C13 C14 3.4(5) . . . . ?
N1 N2 C8 O2 -3.5(3) . . . . ?
N1 N2 C8 C9 175.89(17) . . . . ?
N2 N1 C7 C6 -178.83(19) . . . . ?
N2 C8 C9 N3 -178.02(19) . . . . ?
N2 C8 C9 C10 1.1(3) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C1 C6 C7 N1 5.0(3) . . . . ?
C2 C1 C6 C5 0.1(3) . . . . ?
C2 C1 C6 C7 178.2(2) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C4 C5 C6 C1 0.0(3) . . . . ?
C4 C5 C6 C7 -178.2(2) . . . . ?
C5 C6 C7 N1 -176.9(2) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
C7 N1 N2 C8 162.87(19) . . . . ?
C11 C12 C13 C14 -175.3(3) . . . . ?
C12 C13 C14 O5 -2.4(5) . . . . ?
C12 C13 C14 C15 177.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1812557'
_audit_update_record             
;
2018-04-30 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;
_audit_creation_date             2018-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C52 H48 Eu2 N6 O12, 2(C H4 O)'
_chemical_formula_sum            'C54 H56 Eu2 N6 O14'
_chemical_formula_weight         1316.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.257(3)
_cell_length_b                   9.0845(18)
_cell_length_c                   22.332(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.59(3)
_cell_angle_gamma                90
_cell_volume                     2688.5(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6407
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8704
_cell_measurement_theta_min      1.8087
_shelx_estimated_absorpt_T_max   0.763
_shelx_estimated_absorpt_T_min   0.622
_exptl_absorpt_coefficient_mu    2.383
_exptl_absorpt_correction_T_max  0.7630
_exptl_absorpt_correction_T_min  0.6472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24532
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         1.765
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4190
_reflns_number_total             4731
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.716
_refine_diff_density_min         -1.901
_refine_diff_density_rms         0.229
_refine_ls_extinction_coef       0.0074(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4731
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0723P)²+9.7466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1555
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C4(H4), C5(H5), C7(H7), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3), O7(H7A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.87948(3) 0.11206(4) 0.96873(2) 0.0431(2) Uani 1 1 d . . . . .
O1 O 0.7697(5) 0.3046(7) 0.9721(3) 0.076(2) Uani 1 1 d . . . . .
O2 O 1.0584(4) 0.1167(5) 0.9924(2) 0.0416(12) Uani 1 1 d . . . . .
O3 O 1.3595(5) 0.0601(10) 0.9856(4) 0.086(2) Uani 1 1 d . . . . .
H3 H 1.374171 -0.026141 0.975416 0.129 Uiso 1 1 calc GR . . . .
O4 O 0.9614(4) 0.0370(6) 0.8814(2) 0.0420(12) Uani 1 1 d . . . . .
O5 O 0.7572(4) 0.0642(7) 0.8941(2) 0.0536(14) Uani 1 1 d . . . . .
O6 O 0.8952(5) 0.1586(7) 1.0773(3) 0.0562(17) Uani 1 1 d . . . . .
H6 H 0.885(10) 0.089(12) 1.084(6) 0.084 Uiso 1 1 d R . . . .
N1 N 0.9752(7) 0.3445(7) 0.9445(3) 0.061(2) Uani 1 1 d . . . . .
N2 N 1.0818(7) 0.3428(8) 0.9466(3) 0.0582(19) Uani 1 1 d . . . . .
N3 N 1.2542(6) 0.0748(8) 0.9870(3) 0.0578(18) Uani 1 1 d . . . . .
C1 C 0.7609(8) 0.4232(12) 0.9320(4) 0.073(3) Uani 1 1 d . . . . .
C2 C 0.6594(11) 0.4498(15) 0.9119(6) 0.109(5) Uani 1 1 d . . . . .
H2 H 0.605169 0.387167 0.922215 0.131 Uiso 1 1 calc R . . . .
C3 C 0.6446(11) 0.5805(16) 0.8742(6) 0.102(5) Uani 1 1 d . . . . .
H3A H 0.578519 0.607057 0.860633 0.122 Uiso 1 1 calc R . . . .
C4 C 0.7266(14) 0.6659(15) 0.8581(6) 0.113(6) Uani 1 1 d . . . . .
H4 H 0.717124 0.746944 0.831657 0.136 Uiso 1 1 calc R . . . .
C5 C 0.8188(12) 0.6336(11) 0.8801(5) 0.100(5) Uani 1 1 d . . . . .
H5 H 0.872141 0.699384 0.871489 0.120 Uiso 1 1 calc R . . . .
C6 C 0.8424(10) 0.5082(11) 0.9153(4) 0.076(3) Uani 1 1 d . . . . .
C7 C 0.9407(10) 0.4729(10) 0.9281(4) 0.074(3) Uani 1 1 d . . . . .
H7 H 0.988753 0.549803 0.924654 0.088 Uiso 1 1 calc R . . . .
C8 C 1.1156(7) 0.2212(8) 0.9702(3) 0.048(2) Uani 1 1 d . . . . .
C9 C 1.2245(8) 0.2040(10) 0.9711(4) 0.057(2) Uani 1 1 d . . . . .
C10 C 1.2943(9) 0.3247(12) 0.9542(6) 0.090(4) Uani 1 1 d . . . . .
H10A H 1.325034 0.368048 0.990511 0.134 Uiso 1 1 calc GR . . . .
H10B H 1.256452 0.400473 0.931894 0.134 Uiso 1 1 calc GR . . . .
H10C H 1.347266 0.284833 0.929108 0.134 Uiso 1 1 calc GR . . . .
C11 C 1.1087(6) 0.0905(9) 0.7944(4) 0.053(2) Uani 1 1 d . . . . .
H11 H 1.114366 0.154700 0.827870 0.063 Uiso 1 1 calc R . . . .
C12 C 1.1880(6) 0.0770(11) 0.7554(5) 0.064(2) Uani 1 1 d . . . . .
H12 H 1.247721 0.133024 0.762343 0.077 Uiso 1 1 calc R . . . .
C13 C 1.1815(7) -0.0164(13) 0.7069(4) 0.071(3) Uani 1 1 d . . . . .
H13 H 1.235994 -0.023706 0.680306 0.085 Uiso 1 1 calc R . . . .
C14 C 1.0943(7) -0.1004(13) 0.6968(4) 0.073(3) Uani 1 1 d . . . . .
H14 H 1.090258 -0.166600 0.663878 0.087 Uiso 1 1 calc R . . . .
C15 C 1.0135(7) -0.0872(11) 0.7350(4) 0.061(2) Uani 1 1 d . . . . .
H15 H 0.953874 -0.143239 0.727765 0.073 Uiso 1 1 calc R . . . .
C16 C 1.0201(5) 0.0088(9) 0.7839(3) 0.0434(18) Uani 1 1 d . . . . .
C17 C 0.9351(6) 0.0266(8) 0.8253(3) 0.0376(16) Uani 1 1 d . . . . .
C18 C 0.8365(6) 0.0299(9) 0.8025(3) 0.0453(18) Uani 1 1 d . . . . .
H18 H 0.826051 0.025912 0.760303 0.054 Uiso 1 1 calc R . . . .
C19 C 0.7518(6) 0.0389(9) 0.8383(3) 0.0424(17) Uani 1 1 d . . . . .
C20 C 0.6478(6) 0.0186(9) 0.8113(4) 0.0481(19) Uani 1 1 d . . . . .
C21 C 0.6286(6) -0.0361(10) 0.7545(4) 0.053(2) Uani 1 1 d . . . . .
H21 H 0.683198 -0.051912 0.728659 0.064 Uiso 1 1 calc R . . . .
C22 C 0.5317(7) -0.0684(12) 0.7345(5) 0.068(3) Uani 1 1 d . . . . .
H22 H 0.519580 -0.104868 0.695095 0.082 Uiso 1 1 calc R . . . .
C23 C 0.4540(7) -0.0475(13) 0.7718(5) 0.076(3) Uani 1 1 d . . . . .
H23 H 0.387245 -0.069036 0.757875 0.091 Uiso 1 1 calc R . . . .
C24 C 0.4694(7) 0.0039(12) 0.8290(5) 0.076(3) Uani 1 1 d . . . . .
H24 H 0.413972 0.015823 0.854648 0.091 Uiso 1 1 calc R . . . .
C25 C 0.5658(7) 0.0383(11) 0.8493(4) 0.063(2) Uani 1 1 d . . . . .
H25 H 0.576840 0.075104 0.888743 0.075 Uiso 1 1 calc R . . . .
C26 C 0.8349(8) 0.2349(11) 1.1173(4) 0.073(3) Uani 1 1 d . . . . .
H26A H 0.810757 0.326353 1.098614 0.109 Uiso 1 1 calc GR . . . .
H26B H 0.874666 0.258162 1.153771 0.109 Uiso 1 1 calc GR . . . .
H26C H 0.777108 0.173610 1.127656 0.109 Uiso 1 1 calc GR . . . .
O7 O 0.3975(7) 0.7875(12) 0.9936(6) 0.131(4) Uani 1 1 d . . . . .
H7A H 0.340684 0.750426 0.999697 0.197 Uiso 1 1 calc GR . . . .
C27 C 0.4430(12) 0.712(2) 0.9477(8) 0.142(7) Uani 1 1 d . . . . .
H27A H 0.400707 0.718900 0.911124 0.213 Uiso 1 1 calc GR . . . .
H27B H 0.451299 0.608356 0.958985 0.213 Uiso 1 1 calc GR . . . .
H27C H 0.509326 0.755279 0.940510 0.213 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 Eu1 4.0076(11) 3_757 ?
Eu1 O1 2.278(6) . ?
Eu1 O2 2.389(5) 3_757 ?
Eu1 O2 2.417(5) . ?
Eu1 O4 2.359(5) . ?
Eu1 O5 2.334(5) . ?
Eu1 O6 2.465(6) . ?
Eu1 H6 2.58(13) . ?
Eu1 N1 2.530(8) . ?
Eu1 N3 2.664(8) 3_757 ?
O1 C1 1.403(13) . ?
O2 C8 1.321(9) . ?
O3 H3 0.8400 . ?
O3 N3 1.403(10) . ?
O4 C17 1.294(8) . ?
O5 C19 1.266(9) . ?
O6 H6 0.66(11) . ?
O6 C26 1.399(10) . ?
N1 N2 1.413(12) . ?
N1 C7 1.303(11) . ?
N2 C8 1.298(11) . ?
N3 C9 1.285(12) . ?
C1 C2 1.428(15) . ?
C1 C6 1.388(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.465(19) . ?
C3 H3A 0.9500 . ?
C3 C4 1.39(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.338(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.414(14) . ?
C6 C7 1.364(16) . ?
C7 H7 0.9500 . ?
C8 C9 1.452(13) . ?
C9 C10 1.489(13) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.388(13) . ?
C11 C16 1.404(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.397(14) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.398(11) . ?
C16 C17 1.486(10) . ?
C17 C18 1.390(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.399(11) . ?
C19 C20 1.502(11) . ?
C20 C21 1.379(11) . ?
C20 C25 1.408(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.355(14) . ?
C23 H23 0.9500 . ?
C23 C24 1.372(14) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(13) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O7 H7A 0.8400 . ?
O7 C27 1.385(17) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
Eu1 Eu1 H6 67(3) 3_757 . ?
O1 Eu1 Eu1 151.96(16) . 3_757 ?
O1 Eu1 O2 150.4(2) . 3_757 ?
O1 Eu1 O2 127.1(2) . . ?
O1 Eu1 O4 123.9(2) . . ?
O1 Eu1 O5 74.6(2) . . ?
O1 Eu1 O6 82.7(2) . . ?
O1 Eu1 H6 92(3) . . ?
O1 Eu1 N1 72.0(3) . . ?
O1 Eu1 N3 92.6(3) . 3_757 ?
O2 Eu1 Eu1 33.72(13) 3_757 3_757 ?
O2 Eu1 Eu1 33.29(11) . 3_757 ?
O2 Eu1 O2 67.0(2) 3_757 . ?
O2 Eu1 O6 76.88(18) 3_757 . ?
O2 Eu1 O6 74.1(2) . . ?
O2 Eu1 H6 64(3) 3_757 . ?
O2 Eu1 H6 77(3) . . ?
O2 Eu1 N1 62.4(2) . . ?
O2 Eu1 N1 129.3(2) 3_757 . ?
O2 Eu1 N3 126.1(2) . 3_757 ?
O2 Eu1 N3 62.4(2) 3_757 3_757 ?
O4 Eu1 Eu1 76.15(12) . 3_757 ?
O4 Eu1 O2 83.51(17) . 3_757 ?
O4 Eu1 O2 73.42(17) . . ?
O4 Eu1 O6 146.6(2) . . ?
O4 Eu1 H6 143(3) . . ?
O4 Eu1 N1 79.6(2) . . ?
O4 Eu1 N3 116.7(2) . 3_757 ?
O5 Eu1 Eu1 133.28(15) . 3_757 ?
O5 Eu1 O2 108.8(2) . 3_757 ?
O5 Eu1 O2 144.85(18) . . ?
O5 Eu1 O4 71.44(18) . . ?
O5 Eu1 O6 140.6(2) . . ?
O5 Eu1 H6 134(3) . . ?
O5 Eu1 N1 110.2(2) . . ?
O5 Eu1 N3 72.0(2) . 3_757 ?
O6 Eu1 Eu1 72.50(15) . 3_757 ?
O6 Eu1 H6 15(2) . . ?
O6 Eu1 N1 92.2(2) . . ?
O6 Eu1 N3 77.5(2) . 3_757 ?
N1 Eu1 Eu1 95.66(19) . 3_757 ?
N1 Eu1 H6 106(3) . . ?
N1 Eu1 N3 162.6(2) . 3_757 ?
N3 Eu1 Eu1 94.53(17) 3_757 3_757 ?
N3 Eu1 H6 65(3) 3_757 . ?
C1 O1 Eu1 127.6(6) . . ?
Eu1 O2 Eu1 112.99(19) 3_757 . ?
C8 O2 Eu1 124.5(5) . 3_757 ?
C8 O2 Eu1 120.0(5) . . ?
N3 O3 H3 109.5 . . ?
C17 O4 Eu1 134.8(5) . . ?
C19 O5 Eu1 139.1(5) . . ?
Eu1 O6 H6 92(10) . . ?
C26 O6 Eu1 132.8(5) . . ?
C26 O6 H6 102(10) . . ?
N2 N1 Eu1 119.4(5) . . ?
C7 N1 Eu1 129.3(8) . . ?
C7 N1 N2 111.2(9) . . ?
C8 N2 N1 110.8(7) . . ?
O3 N3 Eu1 128.3(6) . 3_757 ?
C9 N3 Eu1 118.9(6) . 3_757 ?
C9 N3 O3 112.2(8) . . ?
O1 C1 C2 113.1(12) . . ?
C6 C1 O1 123.2(8) . . ?
C6 C1 C2 123.7(11) . . ?
C1 C2 H2 122.3 . . ?
C1 C2 C3 115.3(14) . . ?
C3 C2 H2 122.3 . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 C2 120.5(12) . . ?
C4 C3 H3A 119.8 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(13) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 117.7 . . ?
C4 C5 C6 124.6(15) . . ?
C6 C5 H5 117.7 . . ?
C1 C6 C5 115.8(12) . . ?
C7 C6 C1 124.0(10) . . ?
C7 C6 C5 120.1(13) . . ?
N1 C7 C6 126.6(11) . . ?
N1 C7 H7 116.7 . . ?
C6 C7 H7 116.7 . . ?
O2 C8 C9 119.8(7) . . ?
N2 C8 O2 124.8(9) . . ?
N2 C8 C9 115.4(8) . . ?
N3 C9 C8 113.5(8) . . ?
N3 C9 C10 123.7(10) . . ?
C8 C9 C10 122.8(9) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11 120.2 . . ?
C12 C11 C16 119.6(9) . . ?
C16 C11 H11 120.2 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(8) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(9) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.1(9) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 119.9(8) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C17 118.9(7) . . ?
C15 C16 C11 119.6(8) . . ?
C15 C16 C17 121.4(7) . . ?
O4 C17 C16 115.0(6) . . ?
O4 C17 C18 125.3(7) . . ?
C18 C17 C16 119.7(6) . . ?
C17 C18 H18 118.2 . . ?
C17 C18 C19 123.6(7) . . ?
C19 C18 H18 118.2 . . ?
O5 C19 C18 123.3(7) . . ?
O5 C19 C20 116.3(7) . . ?
C18 C19 C20 120.4(7) . . ?
C21 C20 C19 123.9(7) . . ?
C21 C20 C25 118.2(8) . . ?
C25 C20 C19 117.3(7) . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.4(8) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.2(9) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.6(9) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.7(9) . . ?
C25 C24 H24 120.1 . . ?
C20 C25 H25 120.1 . . ?
C24 C25 C20 119.8(9) . . ?
C24 C25 H25 120.1 . . ?
O6 C26 H26A 109.5 . . ?
O6 C26 H26B 109.5 . . ?
O6 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 O7 H7A 109.5 . . ?
O7 C27 H27A 109.5 . . ?
O7 C27 H27B 109.5 . . ?
O7 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O1 C1 C2 131.0(8) . . . . ?
Eu1 O1 C1 C6 -50.8(11) . . . . ?
Eu1 O2 C8 N2 176.7(5) 3_757 . . . ?
Eu1 O2 C8 N2 15.9(9) . . . . ?
Eu1 O2 C8 C9 -3.3(9) 3_757 . . . ?
Eu1 O2 C8 C9 -164.1(5) . . . . ?
Eu1 O4 C17 C16 165.3(5) . . . . ?
Eu1 O4 C17 C18 -15.1(11) . . . . ?
Eu1 O5 C19 C18 1.4(13) . . . . ?
Eu1 O5 C19 C20 -178.4(6) . . . . ?
Eu1 N1 N2 C8 -9.6(8) . . . . ?
Eu1 N1 C7 C6 -5.9(13) . . . . ?
Eu1 N3 C9 C8 -10.2(9) 3_757 . . . ?
Eu1 N3 C9 C10 170.8(7) 3_757 . . . ?
O1 C1 C2 C3 174.8(9) . . . . ?
O1 C1 C6 C5 -172.9(8) . . . . ?
O1 C1 C6 C7 10.6(15) . . . . ?
O2 C8 C9 N3 9.2(10) . . . . ?
O2 C8 C9 C10 -171.9(8) . . . . ?
O3 N3 C9 C8 178.1(7) . . . . ?
O3 N3 C9 C10 -0.9(12) . . . . ?
O4 C17 C18 C19 -2.8(13) . . . . ?
O5 C19 C20 C21 -167.5(8) . . . . ?
O5 C19 C20 C25 3.7(11) . . . . ?
N1 N2 C8 O2 -3.6(10) . . . . ?
N1 N2 C8 C9 176.4(6) . . . . ?
N2 N1 C7 C6 172.5(9) . . . . ?
N2 C8 C9 N3 -170.8(7) . . . . ?
N2 C8 C9 C10 8.1(12) . . . . ?
C1 C2 C3 C4 2.6(19) . . . . ?
C1 C6 C7 N1 17.0(16) . . . . ?
C2 C1 C6 C5 5.1(15) . . . . ?
C2 C1 C6 C7 -171.3(9) . . . . ?
C2 C3 C4 C5 -4(2) . . . . ?
C3 C4 C5 C6 6(2) . . . . ?
C4 C5 C6 C1 -6.4(17) . . . . ?
C4 C5 C6 C7 170.1(11) . . . . ?
C5 C6 C7 N1 -159.3(9) . . . . ?
C6 C1 C2 C3 -3.4(16) . . . . ?
C7 N1 N2 C8 171.9(7) . . . . ?
C11 C12 C13 C14 -0.7(15) . . . . ?
C11 C16 C17 O4 -40.2(10) . . . . ?
C11 C16 C17 C18 140.2(8) . . . . ?
C12 C11 C16 C15 1.1(12) . . . . ?
C12 C11 C16 C17 -178.9(7) . . . . ?
C12 C13 C14 C15 1.5(16) . . . . ?
C13 C14 C15 C16 -0.9(15) . . . . ?
C14 C15 C16 C11 -0.4(13) . . . . ?
C14 C15 C16 C17 179.6(8) . . . . ?
C15 C16 C17 O4 139.8(8) . . . . ?
C15 C16 C17 C18 -39.8(11) . . . . ?
C16 C11 C12 C13 -0.5(14) . . . . ?
C16 C17 C18 C19 176.7(7) . . . . ?
C17 C18 C19 O5 9.6(13) . . . . ?
C17 C18 C19 C20 -170.6(7) . . . . ?
C18 C19 C20 C21 12.7(13) . . . . ?
C18 C19 C20 C25 -176.1(8) . . . . ?
C19 C20 C21 C22 172.4(9) . . . . ?
C19 C20 C25 C24 -172.2(9) . . . . ?
C20 C21 C22 C23 -0.8(16) . . . . ?
C21 C20 C25 C24 -0.5(14) . . . . ?
C21 C22 C23 C24 -0.5(18) . . . . ?
C22 C23 C24 C25 1.3(18) . . . . ?
C23 C24 C25 C20 -0.8(16) . . . . ?
C25 C20 C21 C22 1.3(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1812558'
_audit_update_record             
;
2018-04-30 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;
_audit_creation_date             2018-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C52 H48 Gd2 N6 O12, 2(C H4 O)'
_chemical_formula_sum            'C54 H56 Gd2 N6 O14'
_chemical_formula_weight         1327.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.258(3)
_cell_length_b                   9.035(2)
_cell_length_c                   22.250(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.829(5)
_cell_angle_gamma                90
_cell_volume                     2663.8(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8081
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   0.785
_shelx_estimated_absorpt_T_min   0.750
_exptl_absorpt_coefficient_mu    2.540
_exptl_absorpt_correction_T_max  0.7853
_exptl_absorpt_correction_T_min  0.7503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22221
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.016
_diffrn_reflns_theta_max         25.016
_diffrn_reflns_theta_min         3.074
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4121
_reflns_number_total             4673
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.787
_refine_diff_density_min         -2.084
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         4673
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0571P)²+11.3468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1175
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H6 of O6
 At 1.5 times of:
  All C(H,H,H) groups, H3 of O3, H7A of O7
2. Restrained distances
 O3-H3
 0.85 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 O6(H6), C2(H2), C3(H3A), C4(H4), C5(H5), C7(H7), C11(H11), C12(H12), C13(H13),
  C14(H14), C15(H15), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
4.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
4.c Idealised tetrahedral OH refined as rotating group:
 O7(H7A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.62065(2) 0.88886(3) 0.03109(2) 0.04639(13) Uani 1 1 d . . . . .
O1 O 0.7321(5) 0.6999(6) 0.0257(2) 0.0887(19) Uani 1 1 d . . . . .
O2 O 0.4420(3) 0.8829(4) 0.00713(16) 0.0462(9) Uani 1 1 d . . . . .
O3 O 0.1426(5) 0.9420(9) 0.0165(3) 0.099(2) Uani 1 1 d D . . . .
H3 H 0.130(10) 0.931(15) -0.0210(13) 0.149 Uiso 1 1 d DR . . . .
O4 O 0.5392(3) 0.9619(4) 0.11831(15) 0.0431(9) Uani 1 1 d . . . . .
O5 O 0.7424(3) 0.9365(5) 0.10590(18) 0.0544(10) Uani 1 1 d . . . . .
O6 O 0.6056(4) 0.8430(5) -0.07685(18) 0.0587(12) Uani 1 1 d . . . . .
H6 H 0.547859 0.887798 -0.095529 0.070 Uiso 1 1 calc R . . . .
N1 N 0.5269(6) 0.6548(6) 0.0560(2) 0.071(2) Uani 1 1 d . . . . .
N2 N 0.4215(6) 0.6556(6) 0.0539(2) 0.0689(17) Uani 1 1 d . . . . .
N3 N 0.2466(5) 0.9245(7) 0.0139(2) 0.0630(15) Uani 1 1 d . . . . .
C1 C 0.7400(7) 0.5753(10) 0.0669(4) 0.083(3) Uani 1 1 d . U . . .
C2 C 0.8419(9) 0.5500(12) 0.0872(5) 0.110(3) Uani 1 1 d . U . . .
H2 H 0.896129 0.614097 0.078097 0.132 Uiso 1 1 calc R . . . .
C3 C 0.8546(9) 0.4135(13) 0.1240(5) 0.106(3) Uani 1 1 d . U . . .
H3A H 0.920495 0.381171 0.135726 0.127 Uiso 1 1 calc R . . . .
C4 C 0.7741(10) 0.3352(13) 0.1409(5) 0.111(3) Uani 1 1 d . U . . .
H4 H 0.783490 0.255671 0.168448 0.134 Uiso 1 1 calc R . . . .
C5 C 0.6825(9) 0.3663(10) 0.1201(4) 0.097(3) Uani 1 1 d . U . . .
H5 H 0.629228 0.300781 0.129540 0.116 Uiso 1 1 calc R . . . .
C6 C 0.6589(8) 0.4934(9) 0.0842(4) 0.079(2) Uani 1 1 d . U . . .
C7 C 0.5625(7) 0.5268(8) 0.0722(3) 0.076(2) Uani 1 1 d . U . . .
H7 H 0.514988 0.448853 0.075894 0.091 Uiso 1 1 calc R . . . .
C8 C 0.3867(6) 0.7766(6) 0.0301(2) 0.0557(17) Uani 1 1 d . . . . .
C9 C 0.2766(6) 0.7959(8) 0.0297(3) 0.0638(19) Uani 1 1 d . . . . .
C10 C 0.2086(8) 0.6740(10) 0.0482(4) 0.100(3) Uani 1 1 d . . . . .
H10A H 0.172018 0.634681 0.012778 0.150 Uiso 1 1 calc GR . . . .
H10B H 0.160343 0.712223 0.076848 0.150 Uiso 1 1 calc GR . . . .
H10C H 0.248881 0.594965 0.067321 0.150 Uiso 1 1 calc GR . . . .
C11 C 0.3915(5) 0.9089(7) 0.2046(3) 0.0515(14) Uani 1 1 d . . . . .
H11 H 0.385310 0.846933 0.170196 0.062 Uiso 1 1 calc R . . . .
C12 C 0.3123(5) 0.9203(8) 0.2436(4) 0.0660(19) Uani 1 1 d . . . . .
H12 H 0.252753 0.863693 0.236474 0.079 Uiso 1 1 calc R . . . .
C13 C 0.3196(5) 1.0134(10) 0.2928(3) 0.072(2) Uani 1 1 d . . . . .
H13 H 0.265351 1.019673 0.319558 0.086 Uiso 1 1 calc R . . . .
C14 C 0.4059(6) 1.0980(11) 0.3031(3) 0.077(2) Uani 1 1 d . . . . .
H14 H 0.409938 1.164313 0.336264 0.092 Uiso 1 1 calc R . . . .
C15 C 0.4860(5) 1.0853(9) 0.2651(3) 0.0637(19) Uani 1 1 d . . . . .
H15 H 0.545226 1.142705 0.272414 0.076 Uiso 1 1 calc R . . . .
C16 C 0.4805(4) 0.9888(7) 0.2161(2) 0.0450(13) Uani 1 1 d . . . . .
C17 C 0.5647(4) 0.9722(6) 0.1748(2) 0.0405(12) Uani 1 1 d . . . . .
C18 C 0.6632(4) 0.9683(7) 0.1976(2) 0.0477(14) Uani 1 1 d . . . . .
H18 H 0.673628 0.972591 0.239990 0.057 Uiso 1 1 calc R . . . .
C19 C 0.7486(4) 0.9585(7) 0.1620(3) 0.0460(13) Uani 1 1 d . . . . .
C20 C 0.8530(5) 0.9801(7) 0.1887(3) 0.0503(14) Uani 1 1 d . . . . .
C21 C 0.8718(5) 1.0348(8) 0.2461(3) 0.0591(16) Uani 1 1 d . . . . .
H21 H 0.817016 1.050999 0.271787 0.071 Uiso 1 1 calc R . . . .
C22 C 0.9690(5) 1.0662(10) 0.2666(3) 0.070(2) Uani 1 1 d . . . . .
H22 H 0.980793 1.101552 0.306410 0.084 Uiso 1 1 calc R . . . .
C23 C 1.0481(6) 1.0463(10) 0.2295(4) 0.083(3) Uani 1 1 d . . . . .
H23 H 1.114872 1.068542 0.243439 0.100 Uiso 1 1 calc R . . . .
C24 C 1.0310(6) 0.9936(10) 0.1715(4) 0.084(3) Uani 1 1 d . . . . .
H24 H 1.086137 0.979993 0.145823 0.101 Uiso 1 1 calc R . . . .
C25 C 0.9342(5) 0.9608(9) 0.1509(4) 0.0693(19) Uani 1 1 d . . . . .
H25 H 0.922842 0.925270 0.111044 0.083 Uiso 1 1 calc R . . . .
C26 C 0.6645(7) 0.7646(9) -0.1168(3) 0.076(2) Uani 1 1 d . . . . .
H26A H 0.696570 0.680680 -0.095791 0.114 Uiso 1 1 calc GR . . . .
H26B H 0.716636 0.829926 -0.132258 0.114 Uiso 1 1 calc GR . . . .
H26C H 0.621679 0.728015 -0.150266 0.114 Uiso 1 1 calc GR . . . .
O7 O 0.1043(7) 0.2123(11) 0.0073(6) 0.155(3) Uani 1 1 d . . . . .
H7A H 0.107664 0.121962 0.015950 0.233 Uiso 1 1 calc GR . . . .
C27 C 0.0585(10) 0.2892(17) 0.0537(7) 0.158(6) Uani 1 1 d . . . . .
H27A H 0.093955 0.267179 0.091960 0.237 Uiso 1 1 calc GR . . . .
H27B H -0.012164 0.258578 0.055786 0.237 Uiso 1 1 calc GR . . . .
H27C H 0.061735 0.395831 0.045784 0.237 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Gd1 3.9874(9) 3_675 ?
Gd1 O1 2.264(5) . ?
Gd1 O2 2.371(4) 3_675 ?
Gd1 O2 2.412(4) . ?
Gd1 O4 2.345(4) . ?
Gd1 O5 2.322(4) . ?
Gd1 O6 2.439(4) . ?
Gd1 N1 2.523(7) . ?
Gd1 N3 2.655(6) 3_675 ?
O1 C1 1.452(11) . ?
O2 C8 1.321(7) . ?
O3 H3 0.851(10) . ?
O3 N3 1.391(9) . ?
O4 C17 1.295(6) . ?
O5 C19 1.264(7) . ?
O6 H6 0.9500 . ?
O6 C26 1.394(8) . ?
N1 N2 1.398(10) . ?
N1 C7 1.296(9) . ?
N2 C8 1.293(9) . ?
N3 C9 1.274(9) . ?
C1 C2 1.429(12) . ?
C1 C6 1.370(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.487(15) . ?
C3 H3A 0.9500 . ?
C3 C4 1.344(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.316(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.429(12) . ?
C6 C7 1.332(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.470(11) . ?
C9 C10 1.489(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.387(10) . ?
C11 C16 1.400(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(9) . ?
C16 C17 1.476(8) . ?
C17 C18 1.386(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.405(8) . ?
C19 C20 1.501(8) . ?
C20 C21 1.384(9) . ?
C20 C25 1.399(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.367(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(10) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O7 H7A 0.8400 . ?
O7 C27 1.399(14) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
O1 Gd1 Gd1 151.58(12) . 3_675 ?
O1 Gd1 O2 127.56(18) . . ?
O1 Gd1 O2 149.2(2) . 3_675 ?
O1 Gd1 O4 125.05(18) . . ?
O1 Gd1 O5 74.78(17) . . ?
O1 Gd1 O6 81.55(16) . . ?
O1 Gd1 N1 72.9(3) . . ?
O1 Gd1 N3 91.0(2) . 3_675 ?
O2 Gd1 Gd1 33.19(8) . 3_675 ?
O2 Gd1 Gd1 33.84(10) 3_675 3_675 ?
O2 Gd1 O2 67.03(15) 3_675 . ?
O2 Gd1 O6 77.16(13) 3_675 . ?
O2 Gd1 O6 74.32(14) . . ?
O2 Gd1 N1 62.79(18) . . ?
O2 Gd1 N1 129.7(2) 3_675 . ?
O2 Gd1 N3 62.71(18) 3_675 3_675 ?
O2 Gd1 N3 126.08(17) . 3_675 ?
O4 Gd1 Gd1 76.11(9) . 3_675 ?
O4 Gd1 O2 83.50(13) . 3_675 ?
O4 Gd1 O2 73.40(13) . . ?
O4 Gd1 O6 146.85(14) . . ?
O4 Gd1 N1 79.12(16) . . ?
O4 Gd1 N3 117.47(15) . 3_675 ?
O5 Gd1 Gd1 133.41(11) . 3_675 ?
O5 Gd1 O2 108.88(15) . 3_675 ?
O5 Gd1 O2 144.89(14) . . ?
O5 Gd1 O4 71.49(14) . . ?
O5 Gd1 O6 140.40(16) . . ?
O5 Gd1 N1 109.51(17) . . ?
O5 Gd1 N3 72.45(18) . 3_675 ?
O6 Gd1 Gd1 72.81(10) . 3_675 ?
O6 Gd1 N1 92.79(16) . . ?
O6 Gd1 N3 76.77(18) . 3_675 ?
N1 Gd1 Gd1 95.91(17) . 3_675 ?
N1 Gd1 N3 162.1(2) . 3_675 ?
N3 Gd1 Gd1 94.80(15) 3_675 3_675 ?
C1 O1 Gd1 125.8(5) . . ?
Gd1 O2 Gd1 112.97(15) 3_675 . ?
C8 O2 Gd1 119.0(4) . . ?
C8 O2 Gd1 125.3(4) . 3_675 ?
N3 O3 H3 96(9) . . ?
C17 O4 Gd1 135.3(4) . . ?
C19 O5 Gd1 139.4(4) . . ?
Gd1 O6 H6 113.4 . . ?
C26 O6 Gd1 133.1(4) . . ?
C26 O6 H6 113.4 . . ?
N2 N1 Gd1 119.2(4) . . ?
C7 N1 Gd1 129.2(7) . . ?
C7 N1 N2 111.6(7) . . ?
C8 N2 N1 111.2(6) . . ?
O3 N3 Gd1 127.9(5) . 3_675 ?
C9 N3 Gd1 118.6(5) . 3_675 ?
C9 N3 O3 113.1(6) . . ?
C2 C1 O1 111.8(10) . . ?
C6 C1 O1 123.7(7) . . ?
C6 C1 C2 124.5(9) . . ?
C1 C2 H2 123.3 . . ?
C1 C2 C3 113.3(11) . . ?
C3 C2 H2 123.3 . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 C2 120.9(10) . . ?
C4 C3 H3A 119.5 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(12) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 118.3 . . ?
C4 C5 C6 123.5(12) . . ?
C6 C5 H5 118.3 . . ?
C1 C6 C5 115.6(9) . . ?
C7 C6 C1 125.3(8) . . ?
C7 C6 C5 119.0(10) . . ?
N1 C7 C6 126.6(9) . . ?
N1 C7 H7 116.7 . . ?
C6 C7 H7 116.7 . . ?
O2 C8 C9 118.4(6) . . ?
N2 C8 O2 125.3(7) . . ?
N2 C8 C9 116.4(7) . . ?
N3 C9 C8 114.2(6) . . ?
N3 C9 C10 124.4(8) . . ?
C8 C9 C10 121.3(8) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11 120.1 . . ?
C12 C11 C16 119.9(6) . . ?
C16 C11 H11 120.1 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(6) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(7) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(7) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(6) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C17 119.0(5) . . ?
C15 C16 C11 119.2(6) . . ?
C15 C16 C17 121.8(5) . . ?
O4 C17 C16 115.6(5) . . ?
O4 C17 C18 124.5(5) . . ?
C18 C17 C16 119.9(5) . . ?
C17 C18 H18 117.9 . . ?
C17 C18 C19 124.2(5) . . ?
C19 C18 H18 117.9 . . ?
O5 C19 C18 122.5(5) . . ?
O5 C19 C20 116.2(5) . . ?
C18 C19 C20 121.2(5) . . ?
C21 C20 C19 123.3(6) . . ?
C21 C20 C25 118.7(6) . . ?
C25 C20 C19 117.6(6) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.1(6) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.9(7) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.1(7) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(7) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 H25 120.1 . . ?
C24 C25 C20 119.9(7) . . ?
C24 C25 H25 120.1 . . ?
O6 C26 H26A 109.5 . . ?
O6 C26 H26B 109.5 . . ?
O6 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 O7 H7A 109.5 . . ?
O7 C27 H27A 109.5 . . ?
O7 C27 H27B 109.5 . . ?
O7 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O6 H6 O4 0.95 1.84 2.744(5) 157.4 3_675 yes
O7 H7A O3 0.84 1.69 2.502(13) 161.6 1_545 yes
O7 H7A N3 0.84 2.57 3.213(12) 134.7 1_545 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O1 C1 C2 -131.5(6) . . . . ?
Gd1 O1 C1 C6 48.1(9) . . . . ?
Gd1 O2 C8 N2 -176.1(4) 3_675 . . . ?
Gd1 O2 C8 N2 -16.3(7) . . . . ?
Gd1 O2 C8 C9 3.3(6) 3_675 . . . ?
Gd1 O2 C8 C9 163.2(4) . . . . ?
Gd1 O4 C17 C16 -165.3(4) . . . . ?
Gd1 O4 C17 C18 14.6(9) . . . . ?
Gd1 O5 C19 C18 -4.5(10) . . . . ?
Gd1 O5 C19 C20 178.0(4) . . . . ?
Gd1 N1 N2 C8 9.4(6) . . . . ?
Gd1 N1 C7 C6 5.9(11) . . . . ?
Gd1 N3 C9 C8 9.9(7) 3_675 . . . ?
Gd1 N3 C9 C10 -172.0(6) 3_675 . . . ?
O1 C1 C2 C3 -173.6(8) . . . . ?
O1 C1 C6 C5 174.0(7) . . . . ?
O1 C1 C6 C7 -8.9(12) . . . . ?
O2 C8 C9 N3 -8.9(8) . . . . ?
O2 C8 C9 C10 172.8(6) . . . . ?
O3 N3 C9 C8 -177.2(5) . . . . ?
O3 N3 C9 C10 1.0(10) . . . . ?
O4 C17 C18 C19 2.6(10) . . . . ?
O5 C19 C20 C21 166.3(6) . . . . ?
O5 C19 C20 C25 -5.7(9) . . . . ?
N1 N2 C8 O2 4.1(8) . . . . ?
N1 N2 C8 C9 -175.4(5) . . . . ?
N2 N1 C7 C6 -173.1(7) . . . . ?
N2 C8 C9 N3 170.6(5) . . . . ?
N2 C8 C9 C10 -7.7(9) . . . . ?
C1 C2 C3 C4 -7.1(15) . . . . ?
C1 C6 C7 N1 -18.0(13) . . . . ?
C2 C1 C6 C5 -6.5(12) . . . . ?
C2 C1 C6 C7 170.6(8) . . . . ?
C2 C3 C4 C5 7.8(18) . . . . ?
C3 C4 C5 C6 -7.4(17) . . . . ?
C4 C5 C6 C1 6.5(14) . . . . ?
C4 C5 C6 C7 -170.8(10) . . . . ?
C5 C6 C7 N1 158.9(8) . . . . ?
C6 C1 C2 C3 6.8(13) . . . . ?
C7 N1 N2 C8 -171.5(5) . . . . ?
C11 C12 C13 C14 0.8(12) . . . . ?
C11 C16 C17 O4 38.7(7) . . . . ?
C11 C16 C17 C18 -141.2(6) . . . . ?
C12 C11 C16 C15 -3.5(9) . . . . ?
C12 C11 C16 C17 178.5(6) . . . . ?
C12 C13 C14 C15 -2.0(13) . . . . ?
C13 C14 C15 C16 0.4(12) . . . . ?
C14 C15 C16 C11 2.3(11) . . . . ?
C14 C15 C16 C17 -179.8(7) . . . . ?
C15 C16 C17 O4 -139.3(6) . . . . ?
C15 C16 C17 C18 40.8(9) . . . . ?
C16 C11 C12 C13 1.9(10) . . . . ?
C16 C17 C18 C19 -177.5(6) . . . . ?
C17 C18 C19 O5 -7.7(10) . . . . ?
C17 C18 C19 C20 169.7(6) . . . . ?
C18 C19 C20 C21 -11.2(10) . . . . ?
C18 C19 C20 C25 176.7(6) . . . . ?
C19 C20 C21 C22 -173.7(7) . . . . ?
C19 C20 C25 C24 173.6(7) . . . . ?
C20 C21 C22 C23 1.4(13) . . . . ?
C21 C20 C25 C24 1.2(12) . . . . ?
C21 C22 C23 C24 -0.5(14) . . . . ?
C22 C23 C24 C25 -0.1(15) . . . . ?
C23 C24 C25 C20 -0.3(14) . . . . ?
C25 C20 C21 C22 -1.8(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
