# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_mo_D8V1726_0m-2a
_database_code_depnum_ccdc_archive 'CCDC 1536923'
_audit_update_record             
;
2017-04-11 deposited with the CCDC.
2017-04-11 downloaded from the CCDC.
;
_audit_creation_date             2017-03-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_chemical_formula_moiety         
'C74 H84 Er4 N10 Na2 O24, 4(C3 H7 N O), 2(H2 O)'
_chemical_formula_sum            'C86 H116 Er4 N14 Na2 O30'
_chemical_formula_weight         2540.95
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Na 0.03665 0.02467 4.76260 3.17360 1.26740 1.11280 3.28500 8.84220 0.31360
129.42400 0.675999999046
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Er -0.12730 5.10226 27.65630 16.42850 14.97790 2.98233 2.07356 0.22354 11.36040
105.70300 5.92046022415
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   13.844(1)
_cell_length_b                   14.4960(15)
_cell_length_c                   14.9176(12)
_cell_angle_alpha                63.479(4)
_cell_angle_beta                 77.978(3)
_cell_angle_gamma                63.351(2)
_cell_volume                     2394.0(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    123
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.26
_exptl_absorpt_coefficient_mu    3.565
_exptl_absorpt_correction_T_max  0.7414
_exptl_absorpt_correction_T_min  0.6306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1002 before and 0.0836 after correction. The Ratio of minimum to maximum transmission is 0.8506. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.7596
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1260.1523
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.081
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39284
_diffrn_reflns_theta_full        25.0273
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.72
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -15
_reflns_limit_k_max              17
_reflns_limit_k_min              -14
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                6530
_reflns_number_total             8457
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.0694
_refine_diff_density_min         -0.9826
_refine_diff_density_rms         0.2429
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             7.4871
_refine_ls_goodness_of_fit_ref   1.0171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    89
_refine_ls_number_parameters     627
_refine_ls_number_reflns         8457
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.0171
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0316P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0829
_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,H) groups
2.a Free rotating group:
 O15(H15a,H15b)
2.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C60(H60), C67(H67), C24(H24), C30(H30), C31(H31), C48(H48),
 C49(H49), C15(H15), C20(H20), C23(H23), C27(H27), C1aa(H1aa), C33(H33),
 C37(H37), C38(H38), C4aa(H4aa), C21(H21), C0ba(H0ba), C3aa(H3aa), C5(H5)
2.c Idealised Me refined as rotating group:
 C5aa(H5aa,H5ab,H5ac), C8aa(H8aa,H8ab,H8ac), C25(H25a,H25b,H25c), C26(H26a,
 H26b,H26c), C6aa(H6aa,H6ab,H6ac), C9aa(H9aa,H9ab,H9ac), C32(H32a,H32b,H32c),
 C1ba(H1ba,H1bb,H1bc), C2aa(H2aa,H2ab,H2ac), C6(H6a,H6b,H6c), C7(H7a,H7b,H7c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Er2 Er 0.308400(19) 0.74544(2) 0.160617(18) 0.01488(8) Uani 1.000000 .
Er1 Er 0.388457(18) 0.563296(19) 0.410528(18) 0.01077(8) Uani 1.000000 .
Na1 Na 0.26306(17) 0.85958(17) 0.34003(16) 0.0178(5) Uani 1.000000 .
O1 O 0.3684(3) 0.5590(3) 0.2617(3) 0.0148(8) Uani 1.000000 .
C9 C 0.4328(4) 0.4688(4) 0.2426(4) 0.0176(13) Uani 1.000000 .
C16 C 0.5014(4) 0.3746(5) 0.3237(4) 0.0162(12) Uani 1.000000 .
C29 C 0.5738(4) 0.2701(5) 0.2185(5) 0.0218(14) Uani 1.000000 .
H29 H 0.6230(4) 0.2033(5) 0.2097(5) 0.0262(16) Uiso 1.000000 R
C60 C 0.5043(4) 0.3591(5) 0.1417(4) 0.0202(13) Uani 1.000000 .
H60 H 0.5053(4) 0.3525(5) 0.0810(4) 0.0243(16) Uiso 1.000000 R
C67 C 0.5712(5) 0.2788(5) 0.3087(5) 0.0235(14) Uani 1.000000 .
H67 H 0.6188(5) 0.2172(5) 0.3609(5) 0.0282(17) Uiso 1.000000 R
C79 C 0.4317(4) 0.4601(4) 0.1536(4) 0.0168(12) Uani 1.000000 .
O8 O 0.1546(3) 0.8398(3) 0.0783(3) 0.0235(10) Uani 1.000000 .
N2 N 0.2949(4) 0.6464(4) 0.0668(4) 0.0196(11) Uani 1.000000 .
C24 C 0.1233(5) 0.7820(5) -0.1591(5) 0.0311(16) Uani 1.000000 .
H24 H 0.1142(5) 0.7674(5) -0.2123(5) 0.0373(19) Uiso 1.000000 R
C30 C 0.3566(5) 0.5462(5) 0.0743(4) 0.0207(13) Uani 1.000000 .
H30 H 0.3525(5) 0.5268(5) 0.0226(4) 0.0248(16) Uiso 1.000000 R
C31 C 0.2023(5) 0.7008(5) -0.0885(5) 0.0292(15) Uani 1.000000 .
H31 H 0.2483(5) 0.6315(5) -0.0941(5) 0.0351(19) Uiso 1.000000 R
C34 C 0.1441(4) 0.8237(5) 0.0002(5) 0.0195(13) Uani 1.000000 .
C39 C 0.2153(5) 0.7201(5) -0.0085(4) 0.0219(14) Uani 1.000000 .
C48 C 0.0665(5) 0.9040(5) -0.0737(5) 0.0270(15) Uani 1.000000 .
H48 H 0.0192(5) 0.9736(5) -0.0692(5) 0.0324(18) Uiso 1.000000 R
C49 C 0.0570(5) 0.8846(5) -0.1528(5) 0.0313(16) Uani 1.000000 .
H49 H 0.0050(5) 0.9414(5) -0.2032(5) 0.0376(19) Uiso 1.000000 R
O2 O 0.4924(3) 0.3887(3) 0.4086(3) 0.0170(9) Uani 1.000000 .
O3 O 0.4428(3) 0.4449(3) 0.5750(3) 0.0125(8) Uani 1.000000 .
O6 O 0.2289(3) 0.7109(3) 0.3236(3) 0.0141(8) Uani 1.000000 .
N1 N 0.2280(3) 0.5335(4) 0.4983(3) 0.0141(10) Uani 1.000000 .
C15 C 0.2271(4) 0.4456(5) 0.5783(4) 0.0179(13) Uani 1.000000 .
H15 H 0.1601(4) 0.4382(5) 0.5945(4) 0.0214(15) Uiso 1.000000 R
C17 C 0.4153(4) 0.3619(4) 0.6429(4) 0.0117(11) Uani 1.000000 .
C18 C 0.3149(4) 0.3584(4) 0.6452(4) 0.0151(12) Uani 1.000000 .
C20 C 0.4696(4) 0.1851(5) 0.7907(4) 0.0168(12) Uani 1.000000 .
H20 H 0.5221(4) 0.1261(5) 0.8398(4) 0.0202(15) Uiso 1.000000 R
C22 C 0.1337(4) 0.7042(4) 0.3560(4) 0.0151(12) Uani 1.000000 .
C23 C 0.0248(4) 0.6169(5) 0.4840(5) 0.0239(14) Uani 1.000000 .
H23 H 0.0191(4) 0.5605(5) 0.5472(5) 0.0287(17) Uiso 1.000000 R
C0aa C 0.1260(4) 0.6168(4) 0.4480(4) 0.0152(12) Uani 1.000000 .
C27 C 0.3693(4) 0.1800(5) 0.7911(4) 0.0203(13) Uani 1.000000 .
H27 H 0.3548(4) 0.1174(5) 0.8394(4) 0.0244(16) Uiso 1.000000 R
C28 C 0.4911(4) 0.2752(4) 0.7195(4) 0.0131(12) Uani 1.000000 .
C1aa C 0.0387(4) 0.7849(5) 0.3028(5) 0.0219(14) Uani 1.000000 .
H1aa H 0.0424(4) 0.8437(5) 0.2406(5) 0.0263(16) Uiso 1.000000 R
C33 C 0.2944(4) 0.2666(5) 0.7211(4) 0.0192(13) Uani 1.000000 .
H33 H 0.2260(4) 0.2652(5) 0.7234(4) 0.0230(16) Uiso 1.000000 R
C37 C -0.0606(4) 0.7813(5) 0.3385(5) 0.0250(15) Uani 1.000000 .
H37 H -0.1241(4) 0.8363(5) 0.3007(5) 0.0300(17) Uiso 1.000000 R
C38 C -0.0671(5) 0.6973(5) 0.4296(5) 0.0276(15) Uani 1.000000 .
H38 H -0.1353(5) 0.6950(5) 0.4547(5) 0.0331(18) Uiso 1.000000 R
O5 O 0.5850(3) 0.2831(3) 0.7166(3) 0.0124(8) Uani 1.000000 .
N4 N -0.0679(4) 0.9339(5) 0.4732(4) 0.0352(14) Uani 1.000000 .
N3 N 0.1801(4) 1.1181(4) 0.0821(4) 0.0280(13) Uani 1.000000 .
N7 N 0.1986(4) 0.5321(5) -0.2120(4) 0.0331(14) Uani 1.000000 .
C7aa C 0.4655(5) 0.7868(5) 0.0181(5) 0.0235(14) Uani 1.000000 .
N6 N 0.1650(5) 1.4564(5) 0.2163(5) 0.0416(15) Uani 1.000000 .
C4aa C 0.2055(5) 1.0168(5) 0.0895(5) 0.0251(14) Uani 1.000000 .
H4aa H 0.1951(5) 1.0096(5) 0.0324(5) 0.0301(17) Uiso 1.000000 R
C21 C 0.2384(5) 0.5943(5) -0.2940(5) 0.0250(14) Uani 1.000000 .
H21 H 0.3142(5) 0.5736(5) -0.2975(5) 0.0300(17) Uiso 1.000000 R
C5aa C 0.1942(6) 1.1346(6) 0.1664(6) 0.0410(19) Uani 1.000000 .
H5aa H 0.135(2) 1.128(4) 0.2149(17) 0.062(3) Uiso 1.000000 GR
H5ab H 0.2635(17) 1.077(2) 0.198(2) 0.062(3) Uiso 1.000000 GR
H5ac H 0.193(4) 1.2098(16) 0.1431(7) 0.062(3) Uiso 1.000000 GR
C8aa C 0.5542(5) 0.8134(6) -0.0484(5) 0.0346(17) Uani 1.000000 .
H8aa H 0.5233(5) 0.883(2) -0.1078(16) 0.052(3) Uiso 1.000000 GR
H8ab H 0.598(2) 0.823(4) -0.0120(12) 0.052(3) Uiso 1.000000 GR
H8ac H 0.600(2) 0.7514(17) -0.069(3) 0.052(3) Uiso 1.000000 GR
C0ba C 0.0375(5) 0.8967(6) 0.4525(5) 0.0296(16) Uani 1.000000 .
H0ba H 0.0816(5) 0.8231(6) 0.4969(5) 0.0355(19) Uiso 1.000000 R
C25 C -0.1130(7) 0.8639(7) 0.5609(6) 0.057(2) Uani 1.000000 .
H25a H -0.0565(13) 0.7879(15) 0.592(3) 0.085(3) Uiso 1.000000 GR
H25b H -0.140(4) 0.898(3) 0.6099(19) 0.085(3) Uiso 1.000000 GR
H25c H -0.172(3) 0.859(4) 0.5397(9) 0.085(3) Uiso 1.000000 GR
C26 C 0.2705(6) 0.4308(6) -0.1339(6) 0.049(2) Uani 1.000000 .
H26a H 0.281(3) 0.3638(6) -0.143(2) 0.074(3) Uiso 1.000000 GR
H26b H 0.3405(16) 0.435(2) -0.139(3) 0.074(3) Uiso 1.000000 GR
H26c H 0.238(2) 0.426(2) -0.0679(6) 0.074(3) Uiso 1.000000 GR
C3aa C 0.1490(6) 1.4684(7) 0.1249(6) 0.048(2) Uani 1.000000 .
H3aa H 0.1092(6) 1.5428(7) 0.0787(6) 0.058(2) Uiso 1.000000 R
C6aa C 0.1270(6) 1.2172(6) -0.0069(6) 0.050(2) Uani 1.000000 .
H6aa H 0.120(4) 1.1932(6) -0.0561(17) 0.075(3) Uiso 1.000000 GR
H6ab H 0.0551(18) 1.263(2) 0.0115(9) 0.075(3) Uiso 1.000000 GR
H6ac H 0.170(2) 1.262(2) -0.036(2) 0.075(3) Uiso 1.000000 GR
C9aa C 0.0851(6) 0.5523(8) -0.2017(7) 0.068(3) Uani 1.000000 .
H9aa H 0.0446(10) 0.623(3) -0.257(3) 0.101(4) Uiso 1.000000 GR
H9ab H 0.0768(8) 0.490(3) -0.204(5) 0.101(4) Uiso 1.000000 GR
H9ac H 0.0571(14) 0.558(5) -0.138(2) 0.101(4) Uiso 1.000000 GR
C32 C 0.1204(7) 1.5561(8) 0.2378(7) 0.073(3) Uani 1.000000 .
H32a H 0.1775(14) 1.560(3) 0.263(5) 0.109(5) Uiso 1.000000 GR
H32b H 0.091(5) 1.6235(9) 0.1763(12) 0.109(5) Uiso 1.000000 GR
H32c H 0.063(4) 1.552(3) 0.288(4) 0.109(5) Uiso 1.000000 GR
C1ba C -0.1443(6) 1.0419(6) 0.4107(6) 0.053(2) Uani 1.000000 .
H1ba H -0.1079(12) 1.0932(15) 0.375(3) 0.079(3) Uiso 1.000000 GR
H1bb H -0.174(3) 1.0333(9) 0.362(3) 0.079(3) Uiso 1.000000 GR
H1bc H -0.203(2) 1.073(2) 0.4523(7) 0.079(3) Uiso 1.000000 GR
C2aa C 0.2277(8) 1.3491(9) 0.2877(8) 0.097(4) Uani 1.000000 .
H2aa H 0.1801(10) 1.313(3) 0.331(4) 0.146(6) Uiso 1.000000 GR
H2ab H 0.279(5) 1.302(3) 0.2531(8) 0.146(6) Uiso 1.000000 GR
H2ac H 0.268(5) 1.3580(10) 0.328(4) 0.146(6) Uiso 1.000000 GR
O9 O 0.4845(3) 0.6889(4) 0.0879(3) 0.0258(10) Uani 1.000000 .
O7 O 0.2423(3) 0.9293(3) 0.1658(3) 0.0183(9) Uani 1.000000 .
O12 O 0.0840(3) 0.9475(4) 0.3819(3) 0.0298(11) Uani 1.000000 .
O10 O 0.3712(3) 0.8624(4) 0.0079(3) 0.0320(11) Uani 1.000000 .
O14 O 0.1845(3) 0.6751(4) -0.3638(3) 0.0310(11) Uani 1.000000 .
O13 O 0.1792(6) 1.3964(5) 0.0967(5) 0.0731(19) Uani 1.000000 .
O4 O 0.3342(3) 0.6942(3) 0.4899(3) 0.0158(8) Uani 1.000000 .
O11 O 0.3587(3) 0.9425(4) 0.3681(3) 0.0294(11) Uani 1.000000 .
N5 N 0.5175(4) 0.9275(5) 0.4049(4) 0.0322(13) Uani 1.000000 .
O15 O 0.7433(4) 1.0050(5) 0.1721(4) 0.0575(16) Uani 1.000000 .
H15a H 0.797(4) 1.024(7) 0.152(6) 0.086(2) Uiso 1.000000 G
H15b H 0.695(5) 1.046(6) 0.127(4) 0.086(2) Uiso 1.000000 G
C5 C 0.4459(5) 0.8878(5) 0.4118(5) 0.0265(15) Uani 1.000000 .
H5 H 0.4631(5) 0.8105(5) 0.4540(5) 0.0318(18) Uiso 1.000000 R
C6 C 0.6198(6) 0.8552(8) 0.4562(7) 0.059(3) Uani 1.000000 .
H6a H 0.626(2) 0.884(3) 0.502(3) 0.088(4) Uiso 1.000000 GR
H6b H 0.624(2) 0.7784(13) 0.494(4) 0.088(4) Uiso 1.000000 GR
H6c H 0.6791(6) 0.855(4) 0.4070(7) 0.088(4) Uiso 1.000000 GR
C7 C 0.5018(7) 1.0414(7) 0.3362(6) 0.060(2) Uani 1.000000 .
H7a H 0.560(3) 1.0396(7) 0.286(3) 0.090(4) Uiso 1.000000 GR
H7b H 0.432(2) 1.0791(17) 0.302(3) 0.090(4) Uiso 1.000000 GR
H7c H 0.502(5) 1.0827(16) 0.3732(9) 0.090(4) Uiso 1.000000 GR


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
Er2 O1 2.267(3) . ?
Er2 O8 2.211(4) . ?
Er2 N2 2.489(5) . ?
Er2 C34 3.117(6) . ?
Er2 O6 2.380(4) . ?
Er2 O5 2.367(3) 2_666 ?
Er2 C7aa 2.778(6) . ?
Er2 O9 2.386(4) . ?
Er2 O7 2.432(4) . ?
Er2 O10 2.422(4) . ?
Er1 O1 2.325(4) . ?
Er1 O2 2.293(4) . ?
Er1 O3 2.319(3) . ?
Er1 O3 2.336(3) 2_666 ?
Er1 O6 2.369(3) . ?
Er1 N1 2.445(4) . ?
Er1 O5 2.315(4) 2_666 ?
Er1 O4 2.435(4) . ?
Na1 O6 2.523(4) . ?
Na1 O5 2.517(4) 2_666 ?
Na1 O7 2.359(4) . ?
Na1 O12 2.322(5) . ?
Na1 O4 2.393(4) . ?
Na1 O11 2.341(5) . ?
O1 C9 1.329(6) . ?
C9 C16 1.438(7) . ?
C9 C79 1.393(8) . ?
C16 C67 1.377(8) . ?
C16 O2 1.343(7) . ?
C29 C60 1.388(8) . ?
C29 C67 1.399(8) . ?
C60 C79 1.423(8) . ?
C79 C30 1.438(8) . ?
O8 C34 1.333(7) . ?
N2 C30 1.279(7) . ?
N2 C39 1.417(7) . ?
C24 C31 1.383(8) . ?
C24 C49 1.389(9) . ?
C31 C39 1.401(8) . ?
C34 C39 1.427(8) . ?
C34 C48 1.397(8) . ?
C48 C49 1.371(9) . ?
O3 C17 1.334(6) . ?
O6 C22 1.337(6) . ?
N1 C15 1.303(7) . ?
N1 C0aa 1.456(6) . ?
C15 C18 1.440(7) . ?
C17 C18 1.406(7) . ?
C17 C28 1.421(7) . ?
C18 C33 1.411(8) . ?
C20 C27 1.421(8) . ?
C20 C28 1.379(8) . ?
C22 C0aa 1.417(8) . ?
C22 C1aa 1.398(7) . ?
C23 C0aa 1.392(8) . ?
C23 C38 1.375(8) . ?
C27 C33 1.362(8) . ?
C28 O5 1.346(6) . ?
C1aa C37 1.383(8) . ?
C37 C38 1.380(9) . ?
N4 C0ba 1.331(8) . ?
N4 C25 1.474(9) . ?
N4 C1ba 1.436(8) . ?
N3 C4aa 1.304(8) . ?
N3 C5aa 1.446(9) . ?
N3 C6aa 1.457(8) . ?
N7 C21 1.339(8) . ?
N7 C26 1.466(8) . ?
N7 C9aa 1.451(8) . ?
C7aa C8aa 1.489(9) . ?
C7aa O9 1.275(7) . ?
C7aa O10 1.257(7) . ?
N6 C3aa 1.348(10) . ?
N6 C32 1.451(10) . ?
N6 C2aa 1.415(10) . ?
C4aa O7 1.239(7) . ?
C21 O14 1.210(7) . ?
C0ba O12 1.231(8) . ?
C3aa O13 1.169(9) . ?
O11 C5 1.233(7) . ?
N5 C5 1.319(8) . ?
N5 C6 1.447(8) . ?
N5 C7 1.443(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Er2 O1 122.65(14) . . ?
N2 Er2 O1 72.19(14) . . ?
N2 Er2 O8 68.59(14) . . ?
C34 Er2 O1 113.90(14) . . ?
C34 Er2 O8 21.47(14) . . ?
C34 Er2 N2 48.96(14) . . ?
O6 Er2 O1 67.56(12) . . ?
O6 Er2 O8 96.11(14) . . ?
O6 Er2 N2 117.62(14) . . ?
O6 Er2 C34 111.92(14) . . ?
O5 Er2 O1 74.27(12) 2_666 . ?
O5 Er2 O8 149.28(13) 2_666 . ?
O5 Er2 N2 140.96(13) 2_666 . ?
O5 Er2 C34 170.08(13) 2_666 . ?
O5 Er2 O6 65.04(12) 2_666 . ?
C7aa Er2 O1 109.96(16) . . ?
C7aa Er2 O8 105.88(17) . . ?
C7aa Er2 N2 84.22(16) . . ?
C7aa Er2 C34 93.16(16) . . ?
C7aa Er2 O6 153.81(15) . . ?
C7aa Er2 O5 88.97(15) . 2_666 ?
O9 Er2 O1 82.81(14) . . ?
O9 Er2 O8 125.44(15) . . ?
O9 Er2 N2 77.59(15) . . ?
O9 Er2 C34 107.04(14) . . ?
O9 Er2 O6 137.94(13) . . ?
O9 Er2 O5 78.95(13) . 2_666 ?
O9 Er2 C7aa 27.27(15) . . ?
O7 Er2 O1 141.56(13) . . ?
O7 Er2 O8 77.34(13) . . ?
O7 Er2 N2 143.21(13) . . ?
O7 Er2 C34 94.94(13) . . ?
O7 Er2 O6 78.61(13) . . ?
O7 Er2 O5 75.28(12) . 2_666 ?
O7 Er2 C7aa 92.31(16) . . ?
O7 Er2 O9 113.57(14) . . ?
O10 Er2 O1 136.01(14) . . ?
O10 Er2 O8 83.07(15) . . ?
O10 Er2 N2 88.80(16) . . ?
O10 Er2 C34 76.28(15) . . ?
O10 Er2 O6 151.44(14) . . ?
O10 Er2 O5 101.99(14) . 2_666 ?
O10 Er2 C7aa 26.88(15) . . ?
O10 Er2 O9 54.04(14) . . ?
O10 Er2 O7 73.35(14) . . ?
O2 Er1 O1 68.62(12) . . ?
O3 Er1 O1 141.35(12) . . ?
O3 Er1 O1 113.38(13) 2_666 . ?
O3 Er1 O2 75.03(13) . . ?
O3 Er1 O2 82.12(12) 2_666 . ?
O6 Er1 O1 66.83(12) . . ?
O6 Er1 O2 131.55(13) . . ?
O6 Er1 O3 138.06(12) . . ?
O6 Er1 O3 133.22(12) . 2_666 ?
N1 Er1 O1 98.12(14) . . ?
N1 Er1 O2 99.92(14) . . ?
N1 Er1 O3 75.28(13) . . ?
N1 Er1 O3 146.48(13) . 2_666 ?
N1 Er1 O6 68.98(13) . . ?
O5 Er1 O1 74.19(13) 2_666 . ?
O5 Er1 O2 117.94(13) 2_666 . ?
O5 Er1 O3 137.30(12) 2_666 . ?
O5 Er1 O3 69.38(12) 2_666 2_666 ?
O5 Er1 O6 66.00(12) 2_666 . ?
O5 Er1 N1 133.60(13) 2_666 . ?
O4 Er1 O1 140.85(12) . . ?
O4 Er1 O2 150.21(12) . . ?
O4 Er1 O3 76.97(12) . . ?
O4 Er1 O3 80.18(12) . 2_666 ?
O4 Er1 O6 77.27(12) . . ?
O4 Er1 N1 82.46(14) . . ?
O4 Er1 O5 77.45(12) . 2_666 ?
O5 Na1 O6 60.84(12) 2_666 . ?
O7 Na1 O6 77.19(14) . . ?
O7 Na1 O5 73.84(13) . 2_666 ?
O12 Na1 O6 92.73(16) . . ?
O12 Na1 O5 153.37(17) . 2_666 ?
O12 Na1 O7 98.43(16) . . ?
O4 Na1 O6 75.15(13) . . ?
O4 Na1 O5 74.48(13) . 2_666 ?
O4 Na1 O7 145.24(16) . . ?
O4 Na1 O12 103.49(16) . . ?
O11 Na1 O6 158.57(15) . . ?
O11 Na1 O5 100.17(15) . 2_666 ?
O11 Na1 O7 108.55(17) . . ?
O11 Na1 O12 106.43(17) . . ?
O11 Na1 O4 90.78(15) . . ?
Er1 O1 Er2 100.18(14) . . ?
C9 O1 Er2 130.8(3) . . ?
C9 O1 Er1 119.3(3) . . ?
C16 C9 O1 115.4(5) . . ?
C79 C9 O1 123.9(5) . . ?
C79 C9 C16 120.5(5) . . ?
C67 C16 C9 118.6(5) . . ?
O2 C16 C9 116.2(5) . . ?
O2 C16 C67 125.2(5) . . ?
C67 C29 C60 119.9(5) . . ?
C79 C60 C29 120.3(5) . . ?
C29 C67 C16 121.6(6) . . ?
C60 C79 C9 118.9(5) . . ?
C30 C79 C9 123.3(5) . . ?
C30 C79 C60 117.7(5) . . ?
C34 O8 Er2 121.2(3) . . ?
C30 N2 Er2 127.2(4) . . ?
C39 N2 Er2 111.4(3) . . ?
C39 N2 C30 121.0(5) . . ?
C49 C24 C31 120.3(6) . . ?
N2 C30 C79 126.1(5) . . ?
C39 C31 C24 120.5(6) . . ?
O8 C34 Er2 37.4(2) . . ?
C39 C34 Er2 83.7(3) . . ?
C39 C34 O8 118.7(5) . . ?
C48 C34 Er2 154.4(4) . . ?
C48 C34 O8 122.9(5) . . ?
C48 C34 C39 118.4(5) . . ?
C31 C39 N2 126.4(6) . . ?
C34 C39 N2 114.5(5) . . ?
C34 C39 C31 119.1(5) . . ?
C49 C48 C34 121.5(6) . . ?
C48 C49 C24 120.1(6) . . ?
C16 O2 Er1 119.4(3) . . ?
C17 O3 Er1 130.8(3) . . ?
C17 O3 Er1 117.9(3) . 2_666 ?
Er1 O6 Er2 95.73(12) . . ?
Na1 O6 Er2 92.81(13) . . ?
Na1 O6 Er1 93.00(13) . . ?
C22 O6 Er2 129.6(3) . . ?
C22 O6 Er1 119.5(3) . . ?
C22 O6 Na1 117.8(3) . . ?
C15 N1 Er1 126.2(4) . . ?
C0aa N1 Er1 115.2(3) . . ?
C0aa N1 C15 118.1(5) . . ?
C18 C15 N1 128.1(5) . . ?
C18 C17 O3 123.9(4) . . ?
C28 C17 O3 117.2(4) . . ?
C28 C17 C18 118.8(5) . . ?
C17 C18 C15 124.7(5) . . ?
C33 C18 C15 116.2(5) . . ?
C33 C18 C17 119.0(5) . . ?
C28 C20 C27 120.5(5) . . ?
C0aa C22 O6 120.5(5) . . ?
C1aa C22 O6 121.4(5) . . ?
C1aa C22 C0aa 118.0(5) . . ?
C38 C23 C0aa 121.1(6) . . ?
C22 C0aa N1 115.4(5) . . ?
C23 C0aa N1 125.2(5) . . ?
C23 C0aa C22 119.4(5) . . ?
C33 C27 C20 118.8(5) . . ?
C20 C28 C17 120.5(5) . . ?
O5 C28 C17 117.2(5) . . ?
O5 C28 C20 122.2(5) . . ?
C37 C1aa C22 121.6(6) . . ?
C27 C33 C18 122.3(5) . . ?
C38 C37 C1aa 119.7(5) . . ?
C37 C38 C23 120.2(6) . . ?
Er1 O5 Er2 97.55(13) 2_666 2_666 ?
Na1 O5 Er2 93.28(12) 2_666 2_666 ?
Na1 O5 Er1 94.48(14) 2_666 2_666 ?
C28 O5 Er2 133.9(3) . 2_666 ?
C28 O5 Er1 118.2(3) . 2_666 ?
C28 O5 Na1 110.5(3) . 2_666 ?
C25 N4 C0ba 121.3(6) . . ?
C1ba N4 C0ba 122.4(6) . . ?
C1ba N4 C25 116.3(6) . . ?
C5aa N3 C4aa 120.2(5) . . ?
C6aa N3 C4aa 120.9(6) . . ?
C6aa N3 C5aa 118.5(6) . . ?
C26 N7 C21 121.0(6) . . ?
C9aa N7 C21 122.1(6) . . ?
C9aa N7 C26 116.4(6) . . ?
C8aa C7aa Er2 171.7(4) . . ?
O9 C7aa Er2 59.0(3) . . ?
O9 C7aa C8aa 120.9(5) . . ?
O10 C7aa Er2 60.6(3) . . ?
O10 C7aa C8aa 119.9(6) . . ?
O10 C7aa O9 119.2(6) . . ?
C32 N6 C3aa 118.6(7) . . ?
C2aa N6 C3aa 120.2(8) . . ?
C2aa N6 C32 121.2(8) . . ?
O7 C4aa N3 124.7(6) . . ?
O14 C21 N7 124.5(6) . . ?
O12 C0ba N4 126.9(6) . . ?
O13 C3aa N6 126.5(8) . . ?
C7aa O9 Er2 93.8(3) . . ?
Na1 O7 Er2 95.69(14) . . ?
C4aa O7 Er2 120.5(4) . . ?
C4aa O7 Na1 143.5(4) . . ?
C0ba O12 Na1 122.4(4) . . ?
C7aa O10 Er2 92.5(4) . . ?
Na1 O4 Er1 94.67(14) . . ?
C5 O11 Na1 123.4(4) . . ?
C6 N5 C5 121.4(6) . . ?
C7 N5 C5 120.6(6) . . ?
C7 N5 C6 117.6(7) . . ?
N5 C5 O11 125.6(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_mo_D8V794_0m-new
_database_code_depnum_ccdc_archive 'CCDC 1536924'
_audit_update_record             
;
2017-03-09 deposited with the CCDC.
2017-04-11 downloaded from the CCDC.
;
_audit_creation_date             2016-09-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_formula_moiety         
'C74 H84 Ho4 N10 Na2 O24, 4(C3 H7 N O), 2(H2 O)'
_chemical_formula_sum            'C86 H116 Ho4 N14 Na2 O30'
_chemical_formula_weight         2531.66
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ho -0.01807 5.00960 26.90490 17.29400 14.55830 3.63837 2.07051 0.19794 11.44070
92.65660 4.56795978546
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Na 0.03665 0.02467 4.76260 3.17360 1.26740 1.11280 3.28500 8.84220 0.31360
129.42400 0.675999999046
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   13.847(2)
_cell_length_b                   14.479(2)
_cell_length_c                   14.893(2)
_cell_angle_alpha                63.278(5)
_cell_angle_beta                 77.736(5)
_cell_angle_gamma                63.411(5)
_cell_volume                     2384.8(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9566
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.73
_exptl_absorpt_coefficient_mu    3.377
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0711 before and 0.0599 after correction.
The Ratio of minimum to maximum transmission is 0.9062.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.7627
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1260.5750
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.045
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            119119
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.73
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              18
_reflns_limit_k_min              -16
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                8545
_reflns_number_total             10526
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.0714
_refine_diff_density_min         -1.0154
_refine_diff_density_rms         0.1939
_refine_ls_d_res_high            0.7801
_refine_ls_d_res_low             7.4641
_refine_ls_goodness_of_fit_ref   1.0650
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    89
_refine_ls_number_parameters     634
_refine_ls_number_reflns         10526
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      1.0650
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0294P)²+3.9091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0648
_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,H) groups
2.a Free rotating group:
 O15(H15a,H15b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C12(H12), C20(H20), C24(H24), C26(H26),
 C27(H27), C31(H31), C34(H34), C35(H35), C37(H37), C39(H39), C42(H42), C45(H45),
  C47(H47), C49(H49), C50(H50), C25(H25), C41(H41)
2.c Idealised Me refined as rotating group:
 C6(H6a,H6b,H6c), C7(H7a,H7b,H7c), C9(H9a,H9b,H9c), C38(H38a,H38b,H38c),
 C40(H40a,H40b,H40c), C44(H44a,H44b,H44c), C46(H46a,H46b,H46c), C8(H8a,H8b,H8c),
  C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C48(H48a,H48b,H48c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Ho1 Ho 0.111328(12) 0.936827(12) 0.089597(11) 0.01328(5) Uani 1.000000 .
Ho2 Ho 0.191519(12) 0.752725(13) 0.340729(12) 0.01748(5) Uani 1.000000 .
Na1 Na 0.23659(11) 0.63965(11) 0.16020(11) 0.0202(3) Uani 1.000000 .
O1 O 0.1307(2) 0.9407(2) 0.23903(18) 0.0202(5) Uani 1.000000 .
O2 O 0.00683(19) 1.1114(2) 0.09253(18) 0.0189(5) Uani 1.000000 .
O3 O -0.05739(18) 0.94413(19) 0.07532(17) 0.0154(5) Uani 1.000000 .
O4 O 0.1665(2) 0.8041(2) 0.0106(2) 0.0190(5) Uani 1.000000 .
H4a H 0.115(4) 0.825(4) -0.025(4) 0.042(14) Uiso 1.000000 .
H4b H 0.206(4) 0.813(4) -0.028(3) 0.022(13) Uiso 1.000000 .
O5 O 0.08450(18) 0.78102(19) 0.21777(17) 0.0162(5) Uani 1.000000 .
O6 O 0.27180(18) 0.78904(19) 0.17552(18) 0.0171(5) Uani 1.000000 .
O7 O 0.2591(2) 0.5686(2) 0.33412(19) 0.0215(5) Uani 1.000000 .
O8 O 0.3451(2) 0.6582(2) 0.4237(2) 0.0271(6) Uani 1.000000 .
O9 O 0.0154(2) 0.8079(2) 0.4158(2) 0.0288(6) Uani 1.000000 .
O10 O 0.1283(2) 0.6343(2) 0.4933(2) 0.0367(7) Uani 1.000000 .
O11 O 0.1407(2) 0.5569(2) 0.1324(2) 0.0316(7) Uani 1.000000 .
O12 O 0.4160(2) 0.5520(2) 0.1179(2) 0.0330(7) Uani 1.000000 .
N1 N 0.2734(2) 0.9668(2) 0.0003(2) 0.0185(6) Uani 1.000000 .
N2 N 0.2058(3) 0.8527(3) 0.4335(2) 0.0221(7) Uani 1.000000 .
N3 N 0.3209(3) 0.3787(3) 0.4176(3) 0.0312(8) Uani 1.000000 .
N4 N 0.5685(3) 0.5663(3) 0.0263(3) 0.0370(9) Uani 1.000000 .
N5 N -0.0183(3) 0.5741(3) 0.0940(3) 0.0323(8) Uani 1.000000 .
C1 C 0.0334(3) 0.7110(4) 0.4830(3) 0.0276(9) Uani 1.000000 .
C2 C 0.2968(3) 0.4801(3) 0.4107(3) 0.0245(8) Uani 1.000000 .
H2 H 0.3085(3) 0.4865(3) 0.4665(3) 0.0294(10) Uiso 1.000000 R
C3 C 0.4421(3) 0.6162(4) 0.6531(3) 0.0313(9) Uani 1.000000 .
H3 H 0.4929(3) 0.5610(4) 0.7027(3) 0.0375(11) Uiso 1.000000 R
C4 C 0.4635(3) 0.6028(4) 0.0471(3) 0.0329(10) Uani 1.000000 .
H4 H 0.4207(3) 0.6749(4) 0.0033(3) 0.0394(12) Uiso 1.000000 R
C5 C 0.2983(4) 0.7994(4) 0.5881(3) 0.0322(10) Uani 1.000000 .
H5 H 0.2541(4) 0.8682(4) 0.5922(3) 0.0386(11) Uiso 1.000000 R
C6 C -0.0549(4) 0.6827(4) 0.5517(3) 0.0385(11) Uani 1.000000 .
H6a H -0.0955(16) 0.669(3) 0.5181(9) 0.0578(16) Uiso 1.000000 GR
H6b H -0.0238(4) 0.6165(16) 0.6114(11) 0.0578(16) Uiso 1.000000 GR
H6c H -0.1019(15) 0.7449(11) 0.5696(19) 0.0578(16) Uiso 1.000000 GR
C7 C -0.0053(5) 0.4608(5) 0.1627(4) 0.0554(14) Uani 1.000000 .
H7a H 0.0648(13) 0.4202(11) 0.192(2) 0.083(2) Uiso 1.000000 GR
H7b H -0.060(2) 0.4636(5) 0.2146(17) 0.083(2) Uiso 1.000000 GR
H7c H -0.012(3) 0.4231(12) 0.1270(7) 0.083(2) Uiso 1.000000 GR
C9 C -0.1199(4) 0.6479(5) 0.0421(4) 0.0581(16) Uani 1.000000 .
H9a H -0.1784(4) 0.649(3) 0.0902(5) 0.087(2) Uiso 1.000000 GR
H9b H -0.1225(14) 0.7230(9) 0.005(2) 0.087(2) Uiso 1.000000 GR
H9c H -0.1263(15) 0.621(2) -0.004(2) 0.087(2) Uiso 1.000000 GR
C12 C -0.2738(3) 0.9459(3) 0.0797(3) 0.0214(8) Uani 1.000000 .
H12 H -0.3395(3) 0.9387(3) 0.0963(3) 0.0257(9) Uiso 1.000000 R
C15 C -0.0853(3) 0.8613(3) 0.1440(2) 0.0147(7) Uani 1.000000 .
C16 C 0.0665(3) 1.0321(3) 0.2578(3) 0.0189(7) Uani 1.000000 .
C17 C -0.1861(3) 0.8580(3) 0.1468(3) 0.0179(7) Uani 1.000000 .
C20 C 0.0547(3) 0.6114(3) 0.0884(3) 0.0260(8) Uani 1.000000 .
H20 H 0.0393(3) 0.6870(3) 0.0466(3) 0.0312(10) Uiso 1.000000 R
C22 C -0.0015(3) 1.1245(3) 0.1780(3) 0.0192(7) Uani 1.000000 .
C24 C -0.1315(3) 0.6792(3) 0.2936(3) 0.0225(8) Uani 1.000000 .
H24 H -0.1461(3) 0.6182(3) 0.3419(3) 0.0270(9) Uiso 1.000000 R
C26 C -0.2072(3) 0.7658(3) 0.2227(3) 0.0232(8) Uani 1.000000 .
H26 H -0.2738(3) 0.7636(3) 0.2247(3) 0.0279(10) Uiso 1.000000 R
C27 C -0.0321(3) 0.6837(3) 0.2925(3) 0.0199(7) Uani 1.000000 .
H27 H 0.0190(3) 0.6256(3) 0.3408(3) 0.0239(9) Uiso 1.000000 R
C29 C -0.0092(3) 0.7734(3) 0.2205(3) 0.0160(7) Uani 1.000000 .
C30 C 0.3740(3) 0.8840(3) 0.0507(3) 0.0194(7) Uani 1.000000 .
C31 C 0.1432(3) 0.9528(3) 0.4271(3) 0.0238(8) Uani 1.000000 .
H31 H 0.1472(3) 0.9712(3) 0.4781(3) 0.0286(10) Uiso 1.000000 R
C32 C 0.3558(3) 0.6755(3) 0.5004(3) 0.0241(8) Uani 1.000000 .
C33 C 0.2852(3) 0.7786(3) 0.5093(3) 0.0243(8) Uani 1.000000 .
C34 C 0.3759(4) 0.7188(4) 0.6597(3) 0.0342(10) Uani 1.000000 .
H34 H 0.3840(4) 0.7330(4) 0.7120(3) 0.0411(12) Uiso 1.000000 R
C35 C 0.4755(3) 0.8841(3) 0.0149(3) 0.0266(8) Uani 1.000000 .
H35 H 0.4814(3) 0.9397(3) -0.0471(3) 0.0319(10) Uiso 1.000000 R
C36 C 0.3660(3) 0.7959(3) 0.1429(3) 0.0194(7) Uani 1.000000 .
C37 C 0.4611(3) 0.7158(3) 0.1974(3) 0.0228(8) Uani 1.000000 .
H37 H 0.4570(3) 0.6592(3) 0.2593(3) 0.0274(10) Uiso 1.000000 R
C38 C 0.6434(4) 0.4590(5) 0.0890(4) 0.0542(14) Uani 1.000000 .
H38a H 0.684(2) 0.4693(5) 0.126(2) 0.081(2) Uiso 1.000000 GR
H38b H 0.6049(4) 0.4148(13) 0.1353(19) 0.081(2) Uiso 1.000000 GR
H38c H 0.691(2) 0.4206(14) 0.0482(5) 0.081(2) Uiso 1.000000 GR
C39 C 0.4338(3) 0.5947(4) 0.5742(3) 0.0301(9) Uani 1.000000 .
H39 H 0.4802(3) 0.5263(4) 0.5701(3) 0.0361(11) Uiso 1.000000 R
C40 C 0.3093(4) 0.3631(4) 0.3315(4) 0.0418(11) Uani 1.000000 .
H40a H 0.2415(12) 0.4187(18) 0.3000(15) 0.0626(17) Uiso 1.000000 GR
H40b H 0.3672(15) 0.371(3) 0.2843(12) 0.0626(17) Uiso 1.000000 GR
H40c H 0.312(3) 0.2889(11) 0.3532(5) 0.0626(17) Uiso 1.000000 GR
C42 C -0.0715(3) 1.2217(3) 0.1927(3) 0.0246(8) Uani 1.000000 .
H42 H -0.1175(3) 1.2825(3) 0.1414(3) 0.0296(10) Uiso 1.000000 R
C43 C 0.0671(3) 1.0396(3) 0.3480(3) 0.0221(8) Uani 1.000000 .
C44 C 0.3745(4) 0.2791(4) 0.5066(4) 0.0480(13) Uani 1.000000 .
H44a H 0.4459(11) 0.2365(16) 0.4886(6) 0.0720(19) Uiso 1.000000 GR
H44b H 0.379(3) 0.3023(4) 0.5562(11) 0.0720(19) Uiso 1.000000 GR
H44c H 0.3339(16) 0.2330(15) 0.5336(16) 0.0720(19) Uiso 1.000000 GR
C45 C -0.0043(3) 1.1413(3) 0.3586(3) 0.0257(8) Uani 1.000000 .
H45 H -0.0041(3) 1.1484(3) 0.4175(3) 0.0308(10) Uiso 1.000000 R
C46 C 0.6134(4) 0.6360(5) -0.0610(4) 0.0521(13) Uani 1.000000 .
H46a H 0.5561(5) 0.7063(14) -0.0972(16) 0.078(2) Uiso 1.000000 GR
H46b H 0.663(2) 0.651(3) -0.0390(4) 0.078(2) Uiso 1.000000 GR
H46c H 0.650(3) 0.5970(14) -0.1041(14) 0.078(2) Uiso 1.000000 GR
C47 C 0.5671(3) 0.8034(3) 0.0694(3) 0.0289(9) Uani 1.000000 .
H47 H 0.6340(3) 0.8053(3) 0.0445(3) 0.0347(11) Uiso 1.000000 R
C49 C 0.5600(3) 0.7194(3) 0.1612(3) 0.0281(9) Uani 1.000000 .
H49 H 0.6219(3) 0.6654(3) 0.1983(3) 0.0338(11) Uiso 1.000000 R
C50 C -0.0736(3) 1.2292(3) 0.2835(3) 0.0273(9) Uani 1.000000 .
H50 H -0.1221(3) 1.2940(3) 0.2929(3) 0.0328(10) Uiso 1.000000 R
O13 O -0.3171(2) 1.1748(3) 0.1372(2) 0.0371(7) Uani 1.000000 .
N6 N -0.2998(3) 1.0314(3) 0.2891(3) 0.0364(9) Uani 1.000000 .
C8 C -0.2264(4) 0.9315(4) 0.3659(4) 0.0505(13) Uani 1.000000 .
H8a H -0.218(2) 0.8650(4) 0.3603(18) 0.076(2) Uiso 1.000000 GR
H8b H -0.1572(10) 0.9351(15) 0.3569(17) 0.076(2) Uiso 1.000000 GR
H8c H -0.2551(15) 0.9287(17) 0.4313(4) 0.076(2) Uiso 1.000000 GR
C10 C -0.4123(4) 1.0507(5) 0.3010(5) 0.0666(17) Uani 1.000000 .
H10a H -0.4526(7) 1.120(2) 0.2475(19) 0.100(3) Uiso 1.000000 GR
H10b H -0.4206(6) 0.9892(19) 0.299(3) 0.100(3) Uiso 1.000000 GR
H10c H -0.4389(10) 1.056(4) 0.3643(15) 0.100(3) Uiso 1.000000 GR
C25 C -0.2625(3) 1.0935(3) 0.2079(3) 0.0292(9) Uani 1.000000 .
H25 H -0.1885(3) 1.0743(3) 0.2037(3) 0.0350(11) Uiso 1.000000 R
O14 O 0.3238(4) 1.1009(4) 0.4046(3) 0.0706(12) Uani 1.000000 .
N7 N 0.3352(3) 1.0434(4) 0.2832(3) 0.0432(10) Uani 1.000000 .
C11 C 0.2722(6) 1.1510(7) 0.2137(6) 0.100(3) Uani 1.000000 .
H11a H 0.231(4) 1.1995(16) 0.2481(9) 0.151(4) Uiso 1.000000 GR
H11b H 0.3185(7) 1.182(2) 0.164(3) 0.151(4) Uiso 1.000000 GR
H11c H 0.224(4) 1.1445(9) 0.181(3) 0.151(4) Uiso 1.000000 GR
C41 C 0.3526(4) 1.0292(5) 0.3751(4) 0.0508(13) Uani 1.000000 .
H41 H 0.3911(4) 0.9556(5) 0.4197(4) 0.0609(16) Uiso 1.000000 R
C48 C 0.3778(6) 0.9458(6) 0.2601(6) 0.088(3) Uani 1.000000 .
H48a H 0.417(4) 0.8800(10) 0.3168(16) 0.131(4) Uiso 1.000000 GR
H48b H 0.3195(7) 0.936(3) 0.245(4) 0.131(4) Uiso 1.000000 GR
H48c H 0.426(4) 0.956(2) 0.203(3) 0.131(4) Uiso 1.000000 GR
O15 O 0.2443(4) 0.5036(3) 0.6722(3) 0.0629(11) Uani 1.000000 .
H15a H 0.275(5) 0.546(5) 0.632(3) 0.0944(16) Uiso 1.000000 G
H15b H 0.223(6) 0.518(5) 0.724(3) 0.0944(16) Uiso 1.000000 G


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
Ho1 O1 2.325(2) . ?
Ho1 O2 2.298(2) . ?
Ho1 O3 2.320(2) 2_575 ?
Ho1 O3 2.342(2) . ?
Ho1 O4 2.449(3) . ?
Ho1 O5 2.334(2) . ?
Ho1 O6 2.375(2) . ?
Ho1 N1 2.466(3) . ?
Ho1 C22 3.178(3) . ?
Ho2 O1 2.278(2) . ?
Ho2 O5 2.378(2) . ?
Ho2 O6 2.401(2) . ?
Ho2 O7 2.440(2) . ?
Ho2 O8 2.217(3) . ?
Ho2 O9 2.396(3) . ?
Ho2 O10 2.421(3) . ?
Ho2 N2 2.492(3) . ?
Ho2 C1 2.777(4) . ?
Ho2 C32 3.116(4) . ?
Na1 O4 2.377(3) . ?
Na1 O5 2.512(3) . ?
Na1 O6 2.530(3) . ?
Na1 O7 2.350(3) . ?
Na1 O11 2.340(3) . ?
Na1 O12 2.326(3) . ?
O1 C16 1.339(4) . ?
O2 C22 1.343(4) . ?
O3 C15 1.333(4) . ?
O4 H4a 0.83(5) . ?
O4 H4b 0.72(5) . ?
O5 C29 1.342(4) . ?
O6 C36 1.324(4) . ?
O7 C2 1.248(4) . ?
O8 C32 1.324(4) . ?
O9 C1 1.250(5) . ?
O10 C1 1.270(5) . ?
O11 C20 1.223(5) . ?
O12 C4 1.235(5) . ?
N1 C12 1.290(5) 2_575 ?
N1 C30 1.442(4) . ?
N2 C31 1.284(5) . ?
N2 C33 1.420(5) . ?
N3 C2 1.311(5) . ?
N3 C40 1.450(6) . ?
N3 C44 1.458(5) . ?
N4 C4 1.325(5) . ?
N4 C38 1.422(6) . ?
N4 C46 1.462(6) . ?
N5 C7 1.440(6) . ?
N5 C9 1.447(6) . ?
N5 C20 1.316(5) . ?
C1 C6 1.499(6) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C3 C34 1.389(6) . ?
C3 C39 1.383(6) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C5 C33 1.400(5) . ?
C5 C34 1.378(6) . ?
C6 H6a 0.9600 . ?
C6 H6b 0.9600 . ?
C6 H6c 0.9600 . ?
C7 H7a 0.9600 . ?
C7 H7b 0.9600 . ?
C7 H7c 0.9600 . ?
C9 H9a 0.9600 . ?
C9 H9b 0.9600 . ?
C9 H9c 0.9600 . ?
C12 H12 0.9300 . ?
C12 C17 1.443(5) . ?
C15 C17 1.410(5) . ?
C15 C29 1.426(5) . ?
C16 C22 1.416(5) . ?
C16 C43 1.398(5) . ?
C17 C26 1.413(5) . ?
C20 H20 0.9300 . ?
C22 C42 1.391(5) . ?
C24 H24 0.9300 . ?
C24 C26 1.374(5) . ?
C24 C27 1.404(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C27 C29 1.381(5) . ?
C30 C35 1.395(5) . ?
C30 C36 1.418(5) . ?
C31 H31 0.9300 . ?
C31 C43 1.445(5) . ?
C32 C33 1.420(5) . ?
C32 C39 1.400(5) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C35 C47 1.375(5) . ?
C36 C37 1.406(5) . ?
C37 H37 0.9300 . ?
C37 C49 1.376(5) . ?
C38 H38a 0.9600 . ?
C38 H38b 0.9600 . ?
C38 H38c 0.9600 . ?
C39 H39 0.9300 . ?
C40 H40a 0.9600 . ?
C40 H40b 0.9600 . ?
C40 H40c 0.9600 . ?
C42 H42 0.9300 . ?
C42 C50 1.398(5) . ?
C43 C45 1.417(5) . ?
C44 H44a 0.9600 . ?
C44 H44b 0.9600 . ?
C44 H44c 0.9600 . ?
C45 H45 0.9300 . ?
C45 C50 1.369(6) . ?
C46 H46a 0.9600 . ?
C46 H46b 0.9600 . ?
C46 H46c 0.9600 . ?
C47 H47 0.9300 . ?
C47 C49 1.383(6) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
O13 C25 1.221(5) . ?
N6 C8 1.457(6) . ?
N6 C10 1.441(6) . ?
N6 C25 1.308(5) . ?
C8 H8a 0.9600 . ?
C8 H8b 0.9600 . ?
C8 H8c 0.9600 . ?
C10 H10a 0.9600 . ?
C10 H10b 0.9600 . ?
C10 H10c 0.9600 . ?
C25 H25 0.9300 . ?
O14 C41 1.182(6) . ?
N7 C11 1.406(8) . ?
N7 C41 1.348(7) . ?
N7 C48 1.438(7) . ?
C11 H11a 0.9600 . ?
C11 H11b 0.9600 . ?
C11 H11c 0.9600 . ?
C41 H41 0.9300 . ?
C48 H48a 0.9600 . ?
C48 H48b 0.9600 . ?
C48 H48c 0.9600 . ?
O15 H15a 0.8498 . ?
O15 H15b 0.8503 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ho1 O1 68.42(8) . . ?
O3 Ho1 O1 141.35(8) 2_575 . ?
O3 Ho1 O1 113.32(8) . . ?
O3 Ho1 O2 75.23(8) 2_575 . ?
O3 Ho1 O2 82.19(8) . . ?
O4 Ho1 O1 140.43(8) . . ?
O4 Ho1 O2 150.75(8) . . ?
O4 Ho1 O3 77.43(8) . 2_575 ?
O4 Ho1 O3 80.10(9) . . ?
O5 Ho1 O1 74.32(8) . . ?
O5 Ho1 O2 117.84(8) . . ?
O5 Ho1 O3 137.16(8) . 2_575 ?
O5 Ho1 O3 69.20(8) . . ?
O5 Ho1 O4 76.84(9) . . ?
O6 Ho1 O1 67.23(8) . . ?
O6 Ho1 O2 131.65(8) . . ?
O6 Ho1 O3 137.59(8) . 2_575 ?
O6 Ho1 O3 133.33(8) . . ?
O6 Ho1 O4 76.69(8) . . ?
O6 Ho1 O5 66.38(8) . . ?
N1 Ho1 O1 98.41(9) . . ?
N1 Ho1 O2 100.41(9) . . ?
N1 Ho1 O3 75.27(9) . 2_575 ?
N1 Ho1 O3 146.39(9) . . ?
N1 Ho1 O4 82.35(10) . . ?
N1 Ho1 O5 133.39(9) . . ?
N1 Ho1 O6 68.46(9) . . ?
C22 Ho1 O1 47.02(9) . . ?
C22 Ho1 O2 21.65(9) . . ?
C22 Ho1 O3 96.79(9) . 2_575 ?
C22 Ho1 O3 90.29(8) . . ?
C22 Ho1 O4 169.87(9) . . ?
C22 Ho1 O5 102.86(9) . . ?
C22 Ho1 O6 112.66(9) . . ?
C22 Ho1 N1 104.42(9) . . ?
O5 Ho2 O1 74.35(8) . . ?
O6 Ho2 O1 67.53(8) . . ?
O6 Ho2 O5 65.30(8) . . ?
O7 Ho2 O1 141.25(8) . . ?
O7 Ho2 O5 75.16(8) . . ?
O7 Ho2 O6 78.30(8) . . ?
O8 Ho2 O1 122.87(10) . . ?
O8 Ho2 O5 149.46(9) . . ?
O8 Ho2 O6 96.35(9) . . ?
O8 Ho2 O7 77.33(9) . . ?
O9 Ho2 O1 82.93(9) . . ?
O9 Ho2 O5 79.25(9) . . ?
O9 Ho2 O6 138.38(9) . . ?
O9 Ho2 O7 114.02(9) . . ?
O9 Ho2 O8 124.74(10) . . ?
O10 Ho2 O1 135.97(9) . . ?
O10 Ho2 O5 101.36(9) . . ?
O10 Ho2 O6 151.23(9) . . ?
O10 Ho2 O7 73.51(9) . . ?
O10 Ho2 O8 83.13(10) . . ?
O10 Ho2 O9 53.72(10) . . ?
N2 Ho2 O1 71.86(9) . . ?
N2 Ho2 O5 140.96(9) . . ?
N2 Ho2 O6 116.87(9) . . ?
N2 Ho2 O7 143.48(9) . . ?
N2 Ho2 O8 68.41(10) . . ?
N2 Ho2 O9 77.77(10) . . ?
N2 Ho2 O10 89.82(10) . . ?
C1 Ho2 O1 109.56(11) . . ?
C1 Ho2 O5 88.37(10) . . ?
C1 Ho2 O6 153.53(9) . . ?
C1 Ho2 O7 92.83(10) . . ?
C1 Ho2 O8 106.07(11) . . ?
C1 Ho2 O9 26.69(10) . . ?
C1 Ho2 O10 27.18(11) . . ?
C1 Ho2 N2 85.02(11) . . ?
C32 Ho2 O1 113.69(9) . . ?
C32 Ho2 O5 170.19(9) . . ?
C32 Ho2 O6 111.64(9) . . ?
C32 Ho2 O7 95.16(9) . . ?
C32 Ho2 O8 21.31(9) . . ?
C32 Ho2 O9 106.73(10) . . ?
C32 Ho2 O10 76.96(10) . . ?
C32 Ho2 N2 48.84(10) . . ?
C32 Ho2 C1 93.83(11) . . ?
O5 Na1 O4 74.85(9) . . ?
O6 Na1 O4 75.11(9) . . ?
O6 Na1 O5 61.49(8) . . ?
O7 Na1 O4 145.78(10) . . ?
O7 Na1 O5 74.27(9) . . ?
O7 Na1 O6 77.45(9) . . ?
O11 Na1 O4 90.67(11) . . ?
O11 Na1 O5 99.77(10) . . ?
O11 Na1 O6 158.63(10) . . ?
O11 Na1 O7 108.78(11) . . ?
O12 Na1 O4 103.38(12) . . ?
O12 Na1 O5 153.54(11) . . ?
O12 Na1 O6 92.30(10) . . ?
O12 Na1 O7 97.73(11) . . ?
O12 Na1 O11 106.68(11) . . ?
Ho2 O1 Ho1 100.21(9) . . ?
C16 O1 Ho1 119.2(2) . . ?
C16 O1 Ho2 131.5(2) . . ?
C22 O2 Ho1 119.2(2) . . ?
C15 O3 Ho1 131.1(2) . 2_575 ?
C15 O3 Ho1 118.03(19) . . ?
Na1 O4 Ho1 94.93(10) . . ?
H4a O4 Ho1 107(3) . . ?
H4a O4 Na1 130(3) . . ?
H4b O4 Ho1 110(3) . . ?
H4b O4 Na1 114(4) . . ?
H4b O4 H4a 100(5) . . ?
Ho2 O5 Ho1 97.12(8) . . ?
Na1 O5 Ho1 94.37(9) . . ?
Na1 O5 Ho2 93.19(8) . . ?
C29 O5 Ho1 118.0(2) . . ?
C29 O5 Ho2 134.4(2) . . ?
C29 O5 Na1 110.80(19) . . ?
Ho2 O6 Ho1 95.38(8) . . ?
Na1 O6 Ho1 92.89(8) . . ?
Na1 O6 Ho2 92.18(9) . . ?
C36 O6 Ho1 119.8(2) . . ?
C36 O6 Ho2 129.8(2) . . ?
C36 O6 Na1 118.1(2) . . ?
Na1 O7 Ho2 95.76(9) . . ?
C2 O7 Ho2 120.3(2) . . ?
C2 O7 Na1 143.6(2) . . ?
C32 O8 Ho2 121.2(2) . . ?
C1 O9 Ho2 93.9(2) . . ?
C1 O10 Ho2 92.2(2) . . ?
C20 O11 Na1 123.3(3) . . ?
C4 O12 Na1 122.9(3) . . ?
C12 N1 Ho1 125.7(2) 2_575 . ?
C30 N1 Ho1 114.9(2) . . ?
C30 N1 C12 118.9(3) . 2_575 ?
C31 N2 Ho2 127.4(3) . . ?
C33 N2 Ho2 111.2(2) . . ?
C33 N2 C31 120.8(3) . . ?
C40 N3 C2 120.3(4) . . ?
C44 N3 C2 120.4(4) . . ?
C44 N3 C40 118.7(4) . . ?
C38 N4 C4 122.0(4) . . ?
C46 N4 C4 121.4(4) . . ?
C46 N4 C38 116.6(4) . . ?
C9 N5 C7 117.1(4) . . ?
C20 N5 C7 120.5(4) . . ?
C20 N5 C9 121.9(4) . . ?
O9 C1 Ho2 59.4(2) . . ?
O10 C1 Ho2 60.6(2) . . ?
O10 C1 O9 119.5(4) . . ?
C6 C1 Ho2 172.6(3) . . ?
C6 C1 O9 121.5(4) . . ?
C6 C1 O10 119.0(4) . . ?
N3 C2 O7 124.2(4) . . ?
H2 C2 O7 117.9(2) . . ?
H2 C2 N3 117.9(2) . . ?
C34 C3 H3 119.5(2) . . ?
C39 C3 H3 119.5(2) . . ?
C39 C3 C34 121.1(4) . . ?
N4 C4 O12 127.5(4) . . ?
H4 C4 O12 116.3(2) . . ?
H4 C4 N4 116.3(3) . . ?
C33 C5 H5 119.7(2) . . ?
C34 C5 H5 119.7(2) . . ?
C34 C5 C33 120.6(4) . . ?
H6a C6 C1 109.5 . . ?
H6b C6 C1 109.5 . . ?
H6b C6 H6a 109.5 . . ?
H6c C6 C1 109.5 . . ?
H6c C6 H6a 109.5 . . ?
H6c C6 H6b 109.5 . . ?
H7a C7 N5 109.5 . . ?
H7b C7 N5 109.5 . . ?
H7b C7 H7a 109.5 . . ?
H7c C7 N5 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7b 109.5 . . ?
H9a C9 N5 109.5 . . ?
H9b C9 N5 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 N5 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H12 C12 N1 115.6(2) . 2_575 ?
C17 C12 N1 128.8(3) . 2_575 ?
C17 C12 H12 115.6(2) . . ?
C17 C15 O3 123.8(3) . . ?
C29 C15 O3 117.4(3) . . ?
C29 C15 C17 118.7(3) . . ?
C22 C16 O1 115.5(3) . . ?
C43 C16 O1 123.5(3) . . ?
C43 C16 C22 121.0(3) . . ?
C15 C17 C12 124.6(3) . . ?
C26 C17 C12 116.1(3) . . ?
C26 C17 C15 119.2(3) . . ?
N5 C20 O11 126.7(4) . . ?
H20 C20 O11 116.7(2) . . ?
H20 C20 N5 116.7(2) . . ?
O2 C22 Ho1 39.15(14) . . ?
C16 C22 Ho1 78.0(2) . . ?
C16 C22 O2 116.9(3) . . ?
C42 C22 Ho1 162.8(3) . . ?
C42 C22 O2 124.6(3) . . ?
C42 C22 C16 118.6(3) . . ?
C26 C24 H24 120.3(2) . . ?
C27 C24 H24 120.3(2) . . ?
C27 C24 C26 119.4(3) . . ?
C24 C26 C17 121.5(3) . . ?
H26 C26 C17 119.3(2) . . ?
H26 C26 C24 119.3(2) . . ?
H27 C27 C24 119.6(2) . . ?
C29 C27 C24 120.8(3) . . ?
C29 C27 H27 119.6(2) . . ?
C15 C29 O5 117.3(3) . . ?
C27 C29 O5 122.4(3) . . ?
C27 C29 C15 120.3(3) . . ?
C35 C30 N1 125.1(3) . . ?
C36 C30 N1 115.8(3) . . ?
C36 C30 C35 119.1(3) . . ?
H31 C31 N2 116.9(2) . . ?
C43 C31 N2 126.1(3) . . ?
C43 C31 H31 116.9(2) . . ?
O8 C32 Ho2 37.47(16) . . ?
C33 C32 Ho2 83.9(2) . . ?
C33 C32 O8 119.2(3) . . ?
C39 C32 Ho2 154.0(3) . . ?
C39 C32 O8 122.1(3) . . ?
C39 C32 C33 118.7(3) . . ?
C5 C33 N2 125.9(3) . . ?
C32 C33 N2 114.4(3) . . ?
C32 C33 C5 119.7(4) . . ?
C5 C34 C3 119.6(4) . . ?
H34 C34 C3 120.2(2) . . ?
H34 C34 C5 120.2(2) . . ?
H35 C35 C30 119.4(2) . . ?
C47 C35 C30 121.2(4) . . ?
C47 C35 H35 119.4(2) . . ?
C30 C36 O6 120.6(3) . . ?
C37 C36 O6 121.3(3) . . ?
C37 C36 C30 118.1(3) . . ?
H37 C37 C36 119.3(2) . . ?
C49 C37 C36 121.5(4) . . ?
C49 C37 H37 119.3(2) . . ?
H38a C38 N4 109.5 . . ?
H38b C38 N4 109.5 . . ?
H38b C38 H38a 109.5 . . ?
H38c C38 N4 109.5 . . ?
H38c C38 H38a 109.5 . . ?
H38c C38 H38b 109.5 . . ?
C32 C39 C3 120.2(4) . . ?
H39 C39 C3 119.9(2) . . ?
H39 C39 C32 119.9(2) . . ?
H40a C40 N3 109.5 . . ?
H40b C40 N3 109.5 . . ?
H40b C40 H40a 109.5 . . ?
H40c C40 N3 109.5 . . ?
H40c C40 H40a 109.5 . . ?
H40c C40 H40b 109.5 . . ?
H42 C42 C22 119.5(2) . . ?
C50 C42 C22 121.0(4) . . ?
C50 C42 H42 119.5(2) . . ?
C31 C43 C16 123.1(3) . . ?
C45 C43 C16 118.2(3) . . ?
C45 C43 C31 118.5(3) . . ?
H44a C44 N3 109.5 . . ?
H44b C44 N3 109.5 . . ?
H44b C44 H44a 109.5 . . ?
H44c C44 N3 109.5 . . ?
H44c C44 H44a 109.5 . . ?
H44c C44 H44b 109.5 . . ?
H45 C45 C43 119.4(2) . . ?
C50 C45 C43 121.2(3) . . ?
C50 C45 H45 119.4(2) . . ?
H46a C46 N4 109.5 . . ?
H46b C46 N4 109.5 . . ?
H46b C46 H46a 109.5 . . ?
H46c C46 N4 109.5 . . ?
H46c C46 H46a 109.5 . . ?
H46c C46 H46b 109.5 . . ?
H47 C47 C35 119.9(2) . . ?
C49 C47 C35 120.2(4) . . ?
C49 C47 H47 119.9(2) . . ?
C47 C49 C37 119.8(4) . . ?
H49 C49 C37 120.1(2) . . ?
H49 C49 C47 120.1(2) . . ?
C45 C50 C42 120.0(3) . . ?
H50 C50 C42 120.0(2) . . ?
H50 C50 C45 120.0(2) . . ?
C10 N6 C8 117.3(4) . . ?
C25 N6 C8 120.6(4) . . ?
C25 N6 C10 121.7(4) . . ?
H8a C8 N6 109.5 . . ?
H8b C8 N6 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 N6 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H10a C10 N6 109.5 . . ?
H10b C10 N6 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 N6 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
N6 C25 O13 125.3(4) . . ?
H25 C25 O13 117.4(2) . . ?
H25 C25 N6 117.4(2) . . ?
C41 N7 C11 120.2(5) . . ?
C48 N7 C11 121.2(6) . . ?
C48 N7 C41 118.6(5) . . ?
H11a C11 N7 109.5 . . ?
H11b C11 N7 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 N7 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
N7 C41 O14 126.4(6) . . ?
H41 C41 O14 116.8(4) . . ?
H41 C41 N7 116.8(3) . . ?
H48a C48 N7 109.5 . . ?
H48b C48 N7 109.5 . . ?
H48b C48 H48a 109.5 . . ?
H48c C48 N7 109.5 . . ?
H48c C48 H48a 109.5 . . ?
H48c C48 H48b 109.5 . . ?
H15b O15 H15a 109.5 . . ?

_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_mo_D8V648_0m_new
_database_code_depnum_ccdc_archive 'CCDC 1536925'
_audit_update_record             
;
2017-04-11 deposited with the CCDC.
2017-04-11 downloaded from the CCDC.
;
_audit_creation_date             2017-03-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_chemical_formula_moiety         
'C74 H84 Dy4 N10 Na2 O24, 4(C3 H7 N O), 2(H2 O)'
_chemical_formula_sum            'C86 H116 Dy4 N14 Na2 O30'
_chemical_formula_weight         2521.92
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Dy -0.09334 4.42894 26.50700 17.63830 14.55960 2.96577 2.18020 0.20217 12.18990
111.87400 4.29727983475
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Na 0.03665 0.02467 4.76260 3.17360 1.26740 1.11280 3.28500 8.84220 0.31360
129.42400 0.675999999046
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   13.8695(19)
_cell_length_b                   14.496(2)
_cell_length_c                   14.939(2)
_cell_angle_alpha                63.281(4)
_cell_angle_beta                 77.573(5)
_cell_angle_gamma                63.296(4)
_cell_volume                     2396.4(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9794
_cell_measurement_temperature    123
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.22
_exptl_absorpt_coefficient_mu    3.177
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0877 before and 0.0611 after correction. The Ratio of minimum to maximum transmission is 0.8981. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.7446
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1252.2572
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.072
_diffrn_reflns_av_R_equivalents  0.1381
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            175636
_diffrn_reflns_theta_full        28.2813
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.22
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -17
_reflns_limit_k_max              19
_reflns_limit_k_min              -16
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                10017
_reflns_number_total             11900
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.3514
_refine_diff_density_min         -1.5739
_refine_diff_density_rms         0.1878
_refine_ls_d_res_high            0.7500
_refine_ls_d_res_low             9.1540
_refine_ls_goodness_of_fit_ref   1.0724
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    89
_refine_ls_number_parameters     627
_refine_ls_number_reflns         11900
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.0724
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0316P)²+7.4813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0862
_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,H) groups
2.a Free rotating group:
 O15(H15a,H15b)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C24(H24), C36(H36), C18(H18), C22(H22), C31(H31), C27(H27),
 C46(H46), C47(H47), C30(H30), C43(H43), C32(H32), C13(H13), C4(H4), C15(H15),
 C33(H33), C0ba(H0ba), C4ba(H4ba), C6aa(H6aa), C9aa(H9aa), C5(H5)
2.c Idealised Me refined as rotating group:
 C25(H25a,H25b,H25c), C26(H26a,H26b,H26c), C4aa(H4aa,H4ab,H4ac), C19(H19a,H19b,
 H19c), C1ba(H1ba,H1bb,H1bc), C5aa(H5aa,H5ab,H5ac), C2ba(H2ba,H2bb,H2bc),
 C3ba(H3ba,H3bb,H3bc), C7aa(H7aa,H7ab,H7ac), C8aa(H8aa,H8ab,H8ac), C10(H10a,
 H10b,H10c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Dy1 Dy 0.111258(12) 0.937059(13) 0.589517(12) 0.01380(5) Uani 1.000000 .
Dy2 Dy 0.191569(13) 0.751693(14) 0.841429(12) 0.01790(5) Uani 1.000000 .
Na1 Na 0.23703(12) 0.63928(12) 0.66027(11) 0.0203(3) Uani 1.000000 .
C4 C 0.4329(4) 0.5946(4) 1.0747(3) 0.0324(10) Uani 1.000000 .
O7 O 0.2604(2) 0.5672(2) 0.8339(2) 0.0219(6) Uani 1.000000 .
C13 C 0.4425(4) 0.6159(4) 1.1534(3) 0.0313(10) Uani 1.000000 .
C15 C 0.2978(3) 0.4786(3) 0.9101(3) 0.0250(8) Uani 1.000000 .
N3 N 0.3216(3) 0.3771(3) 0.9167(3) 0.0308(8) Uani 1.000000 .
O8 O 0.3453(2) 0.6577(2) 0.9242(2) 0.0291(7) Uani 1.000000 .
O1 O 0.1301(2) 0.9403(2) 0.7401(2) 0.0212(6) Uani 1.000000 .
C21 C 0.0661(3) 1.0316(3) 0.7584(3) 0.0199(8) Uani 1.000000 .
N2 N 0.2062(3) 0.8528(3) 0.9335(2) 0.0246(7) Uani 1.000000 .
C25 C 0.3109(4) 0.3615(4) 0.8305(4) 0.0406(12) Uani 1.000000 .
C26 C 0.3742(5) 0.2775(4) 1.0056(4) 0.0493(14) Uani 1.000000 .
C29 C -0.0020(3) 1.1246(3) 0.6790(3) 0.0194(7) Uani 1.000000 .
C30 C -0.0042(3) 1.1419(3) 0.8591(3) 0.0259(8) Uani 1.000000 .
C32 C 0.3766(4) 0.7185(4) 1.1592(3) 0.0348(10) Uani 1.000000 .
C33 C 0.1430(3) 0.9536(3) 0.9273(3) 0.0243(8) Uani 1.000000 .
C43 C 0.2988(4) 0.7989(4) 1.0880(3) 0.0314(10) Uani 1.000000 .
C46 C -0.0717(3) 1.2221(3) 0.6934(3) 0.0248(8) Uani 1.000000 .
C47 C -0.0733(3) 1.2301(3) 0.7838(3) 0.0267(9) Uani 1.000000 .
C50 C 0.2856(3) 0.7788(3) 1.0091(3) 0.0252(8) Uani 1.000000 .
C51 C 0.3556(3) 0.6757(4) 1.0002(3) 0.0263(9) Uani 1.000000 .
C70 C 0.0669(3) 1.0400(3) 0.8482(3) 0.0219(8) Uani 1.000000 .
O5 O 0.08410(19) 0.7801(2) 0.71784(19) 0.0168(5) Uani 1.000000 .
O6 O 0.27202(19) 0.7889(2) 0.67442(19) 0.0175(5) Uani 1.000000 .
N1 N 0.2742(2) 0.9669(3) 0.4996(2) 0.0191(6) Uani 1.000000 .
C1aa C -0.0855(3) 0.8612(3) 0.6441(3) 0.0152(7) Uani 1.000000 .
C17 C 0.4608(3) 0.7161(3) 0.6968(3) 0.0232(8) Uani 1.000000 .
C18 C 0.4762(3) 0.8845(4) 0.5142(3) 0.0276(9) Uani 1.000000 .
C20 C -0.1864(3) 0.8581(3) 0.6475(3) 0.0197(7) Uani 1.000000 .
C2aa C -0.0100(3) 0.7737(3) 0.7205(3) 0.0162(7) Uani 1.000000 .
C22 C -0.0327(3) 0.6835(3) 0.7927(3) 0.0203(8) Uani 1.000000 .
C23 C 0.3748(3) 0.8837(3) 0.5503(3) 0.0213(8) Uani 1.000000 .
C24 C 0.5603(3) 0.7193(4) 0.6611(3) 0.0288(9) Uani 1.000000 .
C0aa C 0.3668(3) 0.7961(3) 0.6418(3) 0.0198(8) Uani 1.000000 .
C27 C -0.2084(3) 0.7665(3) 0.7241(3) 0.0238(8) Uani 1.000000 .
C31 C -0.1326(3) 0.6798(3) 0.7943(3) 0.0242(8) Uani 1.000000 .
C36 C 0.5680(3) 0.8037(4) 0.5693(4) 0.0309(10) Uani 1.000000 .
O9 O 0.0147(2) 0.8062(3) 0.9178(2) 0.0302(7) Uani 1.000000 .
O10 O 0.1276(3) 0.6319(3) 0.9939(2) 0.0387(8) Uani 1.000000 .
C3aa C 0.0332(3) 0.7094(4) 0.9838(3) 0.0293(9) Uani 1.000000 .
C4aa C -0.0561(4) 0.6816(5) 1.0522(4) 0.0416(12) Uani 1.000000 .
N5 N -0.0184(3) 0.5746(3) 0.5942(3) 0.0322(8) Uani 1.000000 .
N7 N 0.3348(4) 1.0433(4) 0.7830(3) 0.0428(10) Uani 1.000000 .
N4 N 0.5687(3) 0.5660(3) 0.5270(3) 0.0360(9) Uani 1.000000 .
N6 N 0.2993(3) 0.9688(3) 0.2108(3) 0.0347(9) Uani 1.000000 .
C0ba C 0.0551(3) 0.6119(4) 0.5887(3) 0.0266(9) Uani 1.000000 .
C4ba C 0.2626(3) 0.9053(4) 0.2923(3) 0.0286(9) Uani 1.000000 .
C6aa C 0.4636(3) 0.6027(4) 0.5472(3) 0.0308(10) Uani 1.000000 .
C19 C 0.2254(5) 1.0678(4) 0.1346(4) 0.0474(13) Uani 1.000000 .
C9aa C 0.3528(5) 1.0290(5) 0.8745(5) 0.0491(13) Uani 1.000000 .
C1ba C -0.0056(5) 0.4613(5) 0.6624(4) 0.0514(14) Uani 1.000000 .
C5aa C 0.6432(4) 0.4576(5) 0.5894(4) 0.0497(14) Uani 1.000000 .
C2ba C -0.1193(4) 0.6506(5) 0.5410(5) 0.0543(15) Uani 1.000000 .
C3ba C 0.4119(5) 0.9492(6) 0.1980(5) 0.0649(18) Uani 1.000000 .
C7aa C 0.3763(7) 0.9466(7) 0.7588(6) 0.085(3) Uani 1.000000 .
C8aa C 0.2715(7) 1.1514(7) 0.7141(6) 0.092(3) Uani 1.000000 .
O11 O 0.1411(2) 0.5565(3) 0.6325(2) 0.0305(7) Uani 1.000000 .
O13 O 0.3175(2) 0.8251(3) 0.3630(2) 0.0352(7) Uani 1.000000 .
O3 O -0.05767(19) 0.9435(2) 0.57587(18) 0.0160(5) Uani 1.000000 .
O4 O 0.1670(2) 0.8039(2) 0.50916(19) 0.0187(5) Uani 1.000000 .
O2 O 0.0059(2) 1.1118(2) 0.5938(2) 0.0208(6) Uani 1.000000 .
O12 O 0.4167(2) 0.5516(3) 0.6177(2) 0.0313(7) Uani 1.000000 .
C5 C 0.2751(3) 1.0535(3) 0.4192(3) 0.0220(8) Uani 1.000000 .
O15 O 0.2441(4) 0.5025(4) 1.1725(3) 0.0644(12) Uani 1.000000 .
O14 O 0.3250(4) 1.0992(4) 0.9049(3) 0.0663(12) Uani 1.000000 .
C10 C 0.6141(5) 0.6353(5) 0.4396(4) 0.0504(14) Uani 1.000000 .
H17 H 0.4561(3) 0.6585(3) 0.7597(3) 0.0278(10) Uiso 1.000000 R
H24 H 0.6233(3) 0.6640(4) 0.6991(3) 0.0346(11) Uiso 1.000000 R
H36 H 0.6364(3) 0.8059(4) 0.5445(4) 0.0371(11) Uiso 1.000000 R
H18 H 0.4822(3) 0.9412(4) 0.4510(3) 0.0331(11) Uiso 1.000000 R
H22 H 0.0198(3) 0.6237(3) 0.8413(3) 0.0243(9) Uiso 1.000000 R
H31 H -0.1477(3) 0.6178(3) 0.8437(3) 0.0290(10) Uiso 1.000000 R
H27 H -0.2768(3) 0.7651(3) 0.7268(3) 0.0286(10) Uiso 1.000000 R
H46 H -0.1189(3) 1.2841(3) 0.6413(3) 0.0297(10) Uiso 1.000000 R
H47 H -0.1222(3) 1.2968(3) 0.7930(3) 0.0321(10) Uiso 1.000000 R
H30 H -0.0041(3) 1.1491(3) 0.9192(3) 0.0310(10) Uiso 1.000000 R
H43 H 0.2535(4) 0.8690(4) 1.0926(3) 0.0376(11) Uiso 1.000000 R
H32 H 0.3849(4) 0.7336(4) 1.2120(3) 0.0418(12) Uiso 1.000000 R
H13 H 0.4945(4) 0.5597(4) 1.2037(3) 0.0375(11) Uiso 1.000000 R
H4 H 0.4794(4) 0.5242(4) 1.0712(3) 0.0389(12) Uiso 1.000000 R
H15 H 0.3098(3) 0.4848(3) 0.9670(3) 0.0300(10) Uiso 1.000000 R
H25a H 0.2419(14) 0.4184(19) 0.7981(16) 0.0609(17) Uiso 1.000000 GR
H25b H 0.3703(17) 0.370(3) 0.7828(13) 0.0609(17) Uiso 1.000000 GR
H25c H 0.313(3) 0.2859(12) 0.8524(5) 0.0609(17) Uiso 1.000000 GR
H26a H 0.4484(11) 0.2355(19) 0.9882(8) 0.074(2) Uiso 1.000000 GR
H26b H 0.375(3) 0.3009(4) 1.0574(12) 0.074(2) Uiso 1.000000 GR
H26c H 0.3343(19) 0.2292(17) 1.0309(18) 0.074(2) Uiso 1.000000 GR
H33 H 0.1468(3) 0.9726(3) 0.9792(3) 0.0292(10) Uiso 1.000000 R
H4aa H -0.0946(19) 0.663(3) 1.0194(12) 0.0624(18) Uiso 1.000000 GR
H4ab H -0.0252(5) 0.617(2) 1.1148(12) 0.0624(18) Uiso 1.000000 GR
H4ac H -0.1065(17) 0.7469(12) 1.067(2) 0.0624(18) Uiso 1.000000 GR
H0ba H 0.0395(3) 0.6891(4) 0.5466(3) 0.0319(10) Uiso 1.000000 R
H4ba H 0.1874(3) 0.9233(4) 0.2964(3) 0.0343(11) Uiso 1.000000 R
H6aa H 0.4198(3) 0.6762(4) 0.5026(3) 0.0370(11) Uiso 1.000000 R
H19a H 0.1544(10) 1.0648(17) 0.1459(18) 0.071(2) Uiso 1.000000 GR
H19b H 0.219(2) 1.1362(4) 0.138(2) 0.071(2) Uiso 1.000000 GR
H19c H 0.2533(17) 1.0690(18) 0.0681(4) 0.071(2) Uiso 1.000000 GR
H9aa H 0.3923(5) 0.9537(5) 0.9194(5) 0.0589(16) Uiso 1.000000 R
H1ba H 0.0650(14) 0.4204(12) 0.694(2) 0.077(2) Uiso 1.000000 GR
H1bb H -0.063(2) 0.4641(5) 0.7141(19) 0.077(2) Uiso 1.000000 GR
H1bc H -0.010(3) 0.4223(13) 0.6255(7) 0.077(2) Uiso 1.000000 GR
H5aa H 0.681(2) 0.4665(5) 0.632(2) 0.074(2) Uiso 1.000000 GR
H5ab H 0.6040(6) 0.4105(12) 0.632(2) 0.074(2) Uiso 1.000000 GR
H5ac H 0.696(2) 0.4213(15) 0.5473(4) 0.074(2) Uiso 1.000000 GR
H2ba H -0.1797(5) 0.655(3) 0.5893(5) 0.081(2) Uiso 1.000000 GR
H2bb H -0.1191(15) 0.7258(11) 0.502(3) 0.081(2) Uiso 1.000000 GR
H2bc H -0.1273(17) 0.622(2) 0.496(2) 0.081(2) Uiso 1.000000 GR
H3ba H 0.4206(6) 1.012(2) 0.199(4) 0.097(3) Uiso 1.000000 GR
H3bb H 0.4531(7) 0.879(2) 0.253(2) 0.097(3) Uiso 1.000000 GR
H3bc H 0.4387(11) 0.943(4) 0.1337(17) 0.097(3) Uiso 1.000000 GR
H7aa H 0.431(4) 0.953(3) 0.705(3) 0.128(4) Uiso 1.000000 GR
H7ab H 0.409(4) 0.8778(8) 0.8184(14) 0.128(4) Uiso 1.000000 GR
H7ac H 0.3173(11) 0.943(3) 0.736(4) 0.128(4) Uiso 1.000000 GR
H8aa H 0.233(4) 1.2016(16) 0.7490(11) 0.138(4) Uiso 1.000000 GR
H8ab H 0.3184(9) 1.182(2) 0.662(3) 0.138(4) Uiso 1.000000 GR
H8ac H 0.219(4) 1.1457(11) 0.684(4) 0.138(4) Uiso 1.000000 GR
H5 H 0.3424(3) 1.0603(3) 0.4015(3) 0.0264(9) Uiso 1.000000 R
H10a H 0.5557(6) 0.7071(15) 0.4027(17) 0.076(2) Uiso 1.000000 GR
H10b H 0.665(2) 0.650(3) 0.4618(5) 0.076(2) Uiso 1.000000 GR
H10c H 0.651(3) 0.5952(16) 0.3958(16) 0.076(2) Uiso 1.000000 GR
H15a H 0.248(7) 0.512(6) 1.223(3) 0.0967(18) Uiso 1.000000 G
H15b H 0.263(6) 0.548(5) 1.120(3) 0.0967(18) Uiso 1.000000 G


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 2.343(3) . ?
Dy1 C29 3.190(4) . ?
Dy1 O5 2.351(2) . ?
Dy1 O6 2.378(2) . ?
Dy1 N1 2.480(3) . ?
Dy1 O3 2.352(2) . ?
Dy1 O3 2.333(2) 2_576 ?
Dy1 O4 2.472(2) . ?
Dy1 O2 2.309(3) . ?
Dy2 O7 2.451(3) . ?
Dy2 O8 2.223(3) . ?
Dy2 O1 2.288(3) . ?
Dy2 N2 2.505(3) . ?
Dy2 C51 3.120(4) . ?
Dy2 O5 2.398(2) . ?
Dy2 O6 2.428(3) . ?
Dy2 O9 2.410(3) . ?
Dy2 O10 2.439(3) . ?
Dy2 C3aa 2.784(4) . ?
Na1 O7 2.354(3) . ?
Na1 O5 2.512(3) . ?
Na1 O6 2.528(3) . ?
Na1 O11 2.346(3) . ?
Na1 O4 2.398(3) . ?
Na1 O12 2.330(3) . ?
C4 C13 1.387(6) . ?
C4 C51 1.406(6) . ?
O7 C15 1.247(5) . ?
C13 C32 1.384(7) . ?
C15 N3 1.316(5) . ?
N3 C25 1.451(6) . ?
N3 C26 1.458(6) . ?
O8 C51 1.322(5) . ?
O1 C21 1.333(5) . ?
C21 C29 1.420(5) . ?
C21 C70 1.403(5) . ?
N2 C33 1.295(5) . ?
N2 C50 1.423(5) . ?
C29 C46 1.391(5) . ?
C29 O2 1.342(5) . ?
C30 C47 1.374(6) . ?
C30 C70 1.422(5) . ?
C32 C43 1.378(6) . ?
C33 C70 1.448(6) . ?
C43 C50 1.399(6) . ?
C46 C47 1.400(6) . ?
C50 C51 1.419(6) . ?
O5 C2aa 1.340(4) . ?
O6 C0aa 1.333(4) . ?
N1 C23 1.447(5) . ?
N1 C5 1.292(5) . ?
C1aa C20 1.411(5) . ?
C1aa C2aa 1.424(5) . ?
C1aa O3 1.327(4) . ?
C17 C24 1.382(6) . ?
C17 C0aa 1.402(5) . ?
C18 C23 1.397(5) . ?
C18 C36 1.384(6) . ?
C20 C27 1.418(5) . ?
C20 C5 1.453(5) 2_576 ?
C2aa C22 1.389(5) . ?
C22 C31 1.406(5) . ?
C23 C0aa 1.413(6) . ?
C24 C36 1.391(6) . ?
C27 C31 1.373(5) . ?
O9 C3aa 1.243(5) . ?
O10 C3aa 1.269(5) . ?
C3aa C4aa 1.508(6) . ?
N5 C0ba 1.325(5) . ?
N5 C1ba 1.443(6) . ?
N5 C2ba 1.452(6) . ?
N7 C9aa 1.348(7) . ?
N7 C7aa 1.438(8) . ?
N7 C8aa 1.410(8) . ?
N4 C6aa 1.326(6) . ?
N4 C5aa 1.430(6) . ?
N4 C10 1.464(7) . ?
N6 C4ba 1.317(6) . ?
N6 C19 1.456(6) . ?
N6 C3ba 1.442(7) . ?
C0ba O11 1.224(5) . ?
C4ba O13 1.222(5) . ?
C6aa O12 1.231(5) . ?
C9aa O14 1.175(7) . ?

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
C29 Dy1 O1 46.91(9) . . ?
O5 Dy1 O1 74.24(9) . . ?
O5 Dy1 C29 102.82(9) . . ?
O6 Dy1 O1 67.48(9) . . ?
O6 Dy1 C29 112.74(9) . . ?
O6 Dy1 O5 66.51(8) . . ?
N1 Dy1 O1 98.77(10) . . ?
N1 Dy1 C29 104.59(10) . . ?
N1 Dy1 O5 133.40(9) . . ?
N1 Dy1 O6 68.36(9) . . ?
O3 Dy1 O1 141.59(9) 2_576 . ?
O3 Dy1 O1 113.07(9) . . ?
O3 Dy1 C29 90.48(9) . . ?
O3 Dy1 C29 97.09(9) 2_576 . ?
O3 Dy1 O5 137.04(8) 2_576 . ?
O3 Dy1 O5 68.83(8) . . ?
O3 Dy1 O6 137.22(9) 2_576 . ?
O3 Dy1 O6 133.03(8) . . ?
O3 Dy1 N1 75.08(9) 2_576 . ?
O3 Dy1 N1 146.43(9) . . ?
O4 Dy1 O1 140.54(8) . . ?
O4 Dy1 C29 169.88(9) . . ?
O4 Dy1 O5 76.92(9) . . ?
O4 Dy1 O6 76.62(8) . . ?
O4 Dy1 N1 82.11(10) . . ?
O4 Dy1 O3 77.10(8) . 2_576 ?
O4 Dy1 O3 79.96(8) . . ?
O2 Dy1 O1 68.20(9) . . ?
O2 Dy1 C29 21.51(9) . . ?
O2 Dy1 O5 117.57(9) . . ?
O2 Dy1 O6 131.67(9) . . ?
O2 Dy1 N1 100.75(10) . . ?
O2 Dy1 O3 75.70(9) . 2_576 ?
O2 Dy1 O3 82.37(9) . . ?
O2 Dy1 O4 150.83(8) . . ?
O8 Dy2 O7 77.51(10) . . ?
O1 Dy2 O7 141.14(9) . . ?
O1 Dy2 O8 122.73(10) . . ?
N2 Dy2 O7 143.65(10) . . ?
N2 Dy2 O8 68.16(11) . . ?
N2 Dy2 O1 71.56(10) . . ?
C51 Dy2 O7 95.40(10) . . ?
C51 Dy2 O8 21.23(11) . . ?
C51 Dy2 O1 113.43(10) . . ?
C51 Dy2 N2 48.67(11) . . ?
O5 Dy2 O7 75.14(8) . . ?
O5 Dy2 O8 149.65(9) . . ?
O5 Dy2 O1 74.35(9) . . ?
O5 Dy2 N2 140.92(10) . . ?
O5 Dy2 C51 170.38(10) . . ?
O6 Dy2 O7 78.11(9) . . ?
O6 Dy2 O8 96.67(10) . . ?
O6 Dy2 O1 67.49(9) . . ?
O6 Dy2 N2 116.55(10) . . ?
O6 Dy2 C51 111.82(10) . . ?
O6 Dy2 O5 65.03(8) . . ?
O9 Dy2 O7 114.12(10) . . ?
O9 Dy2 O8 124.39(11) . . ?
O9 Dy2 O1 83.10(10) . . ?
O9 Dy2 N2 78.05(11) . . ?
O9 Dy2 C51 106.52(11) . . ?
O9 Dy2 O5 79.47(9) . . ?
O9 Dy2 O6 138.40(9) . . ?
O10 Dy2 O7 73.49(10) . . ?
O10 Dy2 O8 83.44(11) . . ?
O10 Dy2 O1 135.96(10) . . ?
O10 Dy2 N2 90.65(11) . . ?
O10 Dy2 C51 77.52(11) . . ?
O10 Dy2 O5 100.99(10) . . ?
O10 Dy2 O6 150.88(10) . . ?
O10 Dy2 O9 53.43(10) . . ?
C3aa Dy2 O7 93.00(11) . . ?
C3aa Dy2 O8 106.07(12) . . ?
C3aa Dy2 O1 109.52(12) . . ?
C3aa Dy2 N2 85.51(12) . . ?
C3aa Dy2 C51 93.98(12) . . ?
C3aa Dy2 O5 88.35(10) . . ?
C3aa Dy2 O6 153.24(10) . . ?
C3aa Dy2 O9 26.46(12) . . ?
C3aa Dy2 O10 27.10(12) . . ?
O5 Na1 O7 74.75(9) . . ?
O6 Na1 O7 77.95(10) . . ?
O6 Na1 O5 61.95(9) . . ?
O11 Na1 O7 108.78(12) . . ?
O11 Na1 O5 99.41(10) . . ?
O11 Na1 O6 158.53(11) . . ?
O4 Na1 O7 146.65(11) . . ?
O4 Na1 O5 75.33(9) . . ?
O4 Na1 O6 75.21(9) . . ?
O4 Na1 O11 90.33(11) . . ?
O12 Na1 O7 97.39(11) . . ?
O12 Na1 O5 153.85(12) . . ?
O12 Na1 O6 92.17(11) . . ?
O12 Na1 O11 106.72(12) . . ?
O12 Na1 O4 103.02(11) . . ?
C51 C4 C13 121.0(4) . . ?
Na1 O7 Dy2 95.64(10) . . ?
C15 O7 Dy2 120.3(3) . . ?
C15 O7 Na1 143.8(3) . . ?
C32 C13 C4 120.3(4) . . ?
N3 C15 O7 124.1(4) . . ?
C25 N3 C15 120.5(4) . . ?
C26 N3 C15 120.2(4) . . ?
C26 N3 C25 118.6(4) . . ?
C51 O8 Dy2 121.2(2) . . ?
Dy2 O1 Dy1 100.33(10) . . ?
C21 O1 Dy1 119.0(2) . . ?
C21 O1 Dy2 131.9(2) . . ?
C29 C21 O1 116.0(3) . . ?
C70 C21 O1 123.5(3) . . ?
C70 C21 C29 120.4(3) . . ?
C33 N2 Dy2 127.5(3) . . ?
C50 N2 Dy2 111.2(2) . . ?
C50 N2 C33 120.6(3) . . ?
C21 C29 Dy1 77.9(2) . . ?
C46 C29 Dy1 162.5(3) . . ?
C46 C29 C21 119.0(4) . . ?
O2 C29 Dy1 39.11(16) . . ?
O2 C29 C21 116.7(3) . . ?
O2 C29 C46 124.2(3) . . ?
C70 C30 C47 120.8(4) . . ?
C43 C32 C13 119.9(4) . . ?
C70 C33 N2 125.7(4) . . ?
C50 C43 C32 121.0(4) . . ?
C47 C46 C29 120.8(4) . . ?
C46 C47 C30 120.2(4) . . ?
C43 C50 N2 126.4(4) . . ?
C51 C50 N2 114.1(3) . . ?
C51 C50 C43 119.5(4) . . ?
C4 C51 Dy2 153.7(3) . . ?
O8 C51 Dy2 37.52(17) . . ?
O8 C51 C4 122.1(4) . . ?
C50 C51 Dy2 84.4(2) . . ?
C50 C51 C4 118.1(4) . . ?
C50 C51 O8 119.7(4) . . ?
C30 C70 C21 118.7(4) . . ?
C33 C70 C21 123.2(4) . . ?
C33 C70 C30 117.9(4) . . ?
Dy2 O5 Dy1 96.96(9) . . ?
Na1 O5 Dy1 94.26(9) . . ?
Na1 O5 Dy2 92.99(9) . . ?
C2aa O5 Dy1 117.7(2) . . ?
C2aa O5 Dy2 134.3(2) . . ?
C2aa O5 Na1 111.7(2) . . ?
Dy2 O6 Dy1 95.44(9) . . ?
Na1 O6 Dy1 93.20(9) . . ?
Na1 O6 Dy2 91.88(9) . . ?
C0aa O6 Dy1 119.9(2) . . ?
C0aa O6 Dy2 129.3(2) . . ?
C0aa O6 Na1 118.5(2) . . ?
C23 N1 Dy1 114.7(2) . . ?
C5 N1 Dy1 126.0(2) . . ?
C5 N1 C23 119.0(3) . . ?
C2aa C1aa C20 118.5(3) . . ?
O3 C1aa C20 123.9(3) . . ?
O3 C1aa C2aa 117.5(3) . . ?
C0aa C17 C24 121.3(4) . . ?
C36 C18 C23 120.8(4) . . ?
C27 C20 C1aa 119.5(3) . . ?
C5 C20 C1aa 124.8(3) 2_576 . ?
C5 C20 C27 115.7(3) 2_576 . ?
C1aa C2aa O5 117.6(3) . . ?
C22 C2aa O5 121.8(3) . . ?
C22 C2aa C1aa 120.5(3) . . ?
C31 C22 C2aa 120.5(3) . . ?
C18 C23 N1 124.6(4) . . ?
C0aa C23 N1 115.9(3) . . ?
C0aa C23 C18 119.5(4) . . ?
C36 C24 C17 119.8(4) . . ?
C17 C0aa O6 120.8(3) . . ?
C23 C0aa O6 120.6(3) . . ?
C23 C0aa C17 118.6(3) . . ?
C31 C27 C20 121.3(4) . . ?
C27 C31 C22 119.6(4) . . ?
C24 C36 C18 120.0(4) . . ?
C3aa O9 Dy2 93.8(3) . . ?
C3aa O10 Dy2 91.8(3) . . ?
O9 C3aa Dy2 59.7(2) . . ?
O10 C3aa Dy2 61.1(2) . . ?
O10 C3aa O9 120.4(4) . . ?
C4aa C3aa Dy2 172.6(3) . . ?
C4aa C3aa O9 120.8(4) . . ?
C4aa C3aa O10 118.8(4) . . ?
C1ba N5 C0ba 120.5(4) . . ?
C2ba N5 C0ba 120.8(4) . . ?
C2ba N5 C1ba 118.3(4) . . ?
C7aa N7 C9aa 119.3(6) . . ?
C8aa N7 C9aa 119.9(6) . . ?
C8aa N7 C7aa 120.7(7) . . ?
C5aa N4 C6aa 121.8(4) . . ?
C10 N4 C6aa 121.3(4) . . ?
C10 N4 C5aa 116.8(4) . . ?
C19 N6 C4ba 120.6(4) . . ?
C3ba N6 C4ba 121.6(4) . . ?
C3ba N6 C19 117.6(4) . . ?
O11 C0ba N5 126.3(4) . . ?
O13 C4ba N6 125.3(4) . . ?
O12 C6aa N4 126.9(4) . . ?
O14 C9aa N7 127.2(6) . . ?
C0ba O11 Na1 122.8(3) . . ?
C1aa O3 Dy1 131.2(2) . 2_576 ?
C1aa O3 Dy1 118.3(2) . . ?
Na1 O4 Dy1 94.15(9) . . ?
C29 O2 Dy1 119.4(2) . . ?
C6aa O12 Na1 122.6(3) . . ?
C20 C5 N1 128.3(3) 2_576 . ?

_olex2_submission_special_instructions 'No special instructions were received'
