# 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. 
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data_Emily120516_0m
_database_code_depnum_ccdc_archive 'CCDC 1523761'
_audit_update_record             
;
2016-12-20 deposited with the CCDC.
2017-12-20 downloaded from the CCDC.
;
_audit_creation_date             2016-12-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4715)
;
_chemical_formula_moiety         'C85 H58 Gd2 N6 O7, 2(C H2 Cl2), C H4 O'
_chemical_formula_sum            'C88 H66 Cl4 Gd2 N6 O8'
_chemical_formula_weight         1791.85
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'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'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'
Gd 0.10424 4.27310 25.07090 19.07980 13.85180 3.54545 2.25341 0.18195 12.93310
101.39800 2.41960000992
'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                   12.3985(2)
_cell_length_b                   17.1412(3)
_cell_length_c                   17.7640(3)
_cell_angle_alpha                87.7454(8)
_cell_angle_beta                 75.9048(7)
_cell_angle_gamma                85.8045(7)
_cell_volume                     3650.92(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9077
_cell_measurement_temperature    180.45
_cell_measurement_theta_max      30.097
_cell_measurement_theta_min      2.29
_exptl_absorpt_coefficient_mu    2.013
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.1032 before and 0.0484 after correction. The Ratio of minimum to maximum transmission is 0.7519. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.6298
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1794.2318
_exptl_crystal_recrystallization_method 
'slow evaporation of a saturated DCM/MeOH solution'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            112543
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         1.19
_diffrn_ambient_temperature      180.45
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9994
_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              17
_reflns_limit_h_min              -16
_reflns_limit_k_max              23
_reflns_limit_k_min              -23
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                16972
_reflns_number_total             20486
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         3.2932
_refine_diff_density_min         -2.2968
_refine_diff_density_rms         0.1694
_refine_ls_d_res_high            0.7200
_refine_ls_d_res_low             17.0910
_refine_ls_goodness_of_fit_ref   1.1553
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    126
_refine_ls_number_parameters     1003
_refine_ls_number_reflns         20486
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.1552
_refine_ls_shift/su_max          0.0105
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0322P)²+15.0120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.1042
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups, All O(H) groups
2. Restrained distances
 O7-H7
 0.87 with sigma of 0.01
 C85-H7
 1.861385 with sigma of 0.02
 Gd2-H7
 2.984588 with sigma of 0.02
3. Others
 Fixed Sof: C88A(0.5) H88a(0.5) H88b(0.5) C88B(0.5) H88c(0.5) H88d(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C87(H87a,H87b), C88A(H88a,H88b), C88B(H88c,H88d)
4.b Aromatic/amide H refined with riding coordinates:
 C71(H71), C46(H46), C39(H39), C67(H67), C58(H58), C72(H72), C82(H82),
 C30(H30), C77(H77), C74(H74), C44(H44), C54(H54), C55(H55), C41(H41), C70(H70),
  C78(H78), C31(H31), C11(H11), C18(H18), C13(H13), C49(H49), C79(H79),
 C69(H69), C83(H83), C26(H26), C51(H51), C59(H59), C80(H80), C16(H16), C5(H5),
 C21(H21), C61(H61), C15(H15), C2(H2), C27(H27), C43(H43), C64(H64), C3(H3),
 C24(H24), C36(H36), C50(H50), C8(H8), C6(H6), C42(H42), C22(H22), C14(H14),
 C62(H62), C63(H63), C52(H52), C33(H33), C35(H35), C7(H7a), C23(H23), C34(H34)
4.c Idealised tetrahedral OH refined as rotating group:
 O8(H8a)
;
_atom_sites_solution_primary     direct
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
_atom_site_disorder_group
Gd1 Gd 1.371493(13) 1.304858(9) -0.294227(9) 0.01434(4) Uani 1.000000 . .
Gd2 Gd 1.255498(14) 1.097324(10) -0.284157(9) 0.01615(4) Uani 1.000000 D .
O3 O 1.3469(2) 1.18455(14) -0.22261(14) 0.0175(5) Uani 1.000000 . .
O4 O 1.3004(2) 1.21257(14) -0.36219(14) 0.0178(5) Uani 1.000000 . .
N3 N 1.2203(2) 1.32121(17) -0.16775(17) 0.0168(5) Uani 1.000000 . .
N5 N 1.1084(3) 1.11778(18) -0.16216(17) 0.0188(6) Uani 1.000000 . .
N4 N 1.1758(2) 1.34988(17) -0.30633(16) 0.0163(5) Uani 1.000000 . .
N6 N 1.0692(2) 1.14459(18) -0.30391(17) 0.0179(6) Uani 1.000000 . .
C29 C 1.3560(3) 1.1748(2) -0.14920(19) 0.0163(6) Uani 1.000000 . .
N2 N 1.3930(3) 1.40608(18) -0.40354(17) 0.0183(6) Uani 1.000000 . .
C68 C 1.0233(3) 1.1761(2) -0.1683(2) 0.0191(7) Uani 1.000000 . .
O1 O 1.5008(2) 1.31474(15) -0.22416(15) 0.0204(5) Uani 1.000000 . .
O2 O 1.5312(2) 1.27278(15) -0.38955(14) 0.0202(5) Uani 1.000000 . .
N1 N 1.3651(3) 1.44372(18) -0.25434(17) 0.0183(6) Uani 1.000000 . .
C48 C 1.1654(3) 1.3128(2) -0.5072(2) 0.0219(7) Uani 1.000000 . .
C71 C 0.8610(3) 1.2912(3) -0.1894(3) 0.0289(8) Uani 1.000000 . .
H71 H 0.8050(3) 1.3297(3) -0.1964(3) 0.0347(10) Uiso 1.000000 R .
C73 C 1.0024(3) 1.1901(2) -0.2425(2) 0.0181(6) Uani 1.000000 . .
C38 C 1.2965(3) 1.2230(2) -0.08914(19) 0.0173(6) Uani 1.000000 . .
C47 C 1.1950(3) 1.2956(2) -0.43403(19) 0.0170(6) Uani 1.000000 . .
C56 C 1.2720(3) 1.2328(2) -0.42849(19) 0.0169(6) Uani 1.000000 . .
C46 C 1.1368(3) 1.3392(2) -0.3660(2) 0.0182(6) Uani 1.000000 . .
H46 H 1.0642(3) 1.3616(2) -0.3654(2) 0.0219(8) Uiso 1.000000 R .
C39 C 1.2160(3) 1.2846(2) -0.1023(2) 0.0191(7) Uani 1.000000 . .
H39 H 1.1558(3) 1.2991(2) -0.0597(2) 0.0229(8) Uiso 1.000000 R .
C17 C 1.3355(3) 1.4792(2) -0.3802(2) 0.0187(7) Uani 1.000000 . .
C66 C 1.1758(3) 1.0217(2) -0.0757(2) 0.0218(7) Uani 1.000000 . .
C67 C 1.0998(3) 1.0816(2) -0.0955(2) 0.0216(7) Uani 1.000000 . .
H67 H 1.0363(3) 1.0965(2) -0.0555(2) 0.0260(8) Uiso 1.000000 R .
O6 O 1.2243(2) 1.02815(16) -0.37878(16) 0.0245(6) Uani 1.000000 . .
C40 C 1.1352(3) 1.3810(2) -0.1714(2) 0.0190(7) Uani 1.000000 . .
O5 O 1.2679(3) 0.99246(17) -0.20692(16) 0.0284(6) Uani 1.000000 . .
C4 C 1.4521(3) 1.3950(2) -0.0008(2) 0.0243(8) Uani 1.000000 . .
C58 C 1.3171(4) 0.9129(2) -0.1080(2) 0.0291(9) Uani 1.000000 . .
H58 H 1.3677(4) 0.8820(2) -0.1460(2) 0.0349(10) Uiso 1.000000 R .
C45 C 1.1101(3) 1.3949(2) -0.2438(2) 0.0188(7) Uani 1.000000 . .
C37 C 1.3076(3) 1.2076(2) -0.0106(2) 0.0213(7) Uani 1.000000 . .
C28 C 1.5483(3) 1.2697(2) -0.4655(2) 0.0186(7) Uani 1.000000 . .
C12 C 1.3220(3) 1.4996(2) -0.3022(2) 0.0193(7) Uani 1.000000 . .
C72 C 0.9218(3) 1.2485(2) -0.2519(2) 0.0232(7) Uani 1.000000 . .
H72 H 0.9085(3) 1.2590(2) -0.3019(2) 0.0278(9) Uiso 1.000000 R .
C75 C 1.0866(3) 1.0956(2) -0.4344(2) 0.0201(7) Uani 1.000000 . .
C82 C 1.1765(4) 1.0057(3) -0.5674(2) 0.0309(9) Uani 1.000000 . .
H82 H 1.2057(4) 0.9741(3) -0.6114(2) 0.0370(11) Uiso 1.000000 R .
C30 C 1.4265(3) 1.1106(2) -0.1317(2) 0.0223(7) Uani 1.000000 . .
H30 H 1.4671(3) 1.0778(2) -0.1723(2) 0.0268(9) Uiso 1.000000 R .
C53 C 1.2132(3) 1.2654(2) -0.5716(2) 0.0253(8) Uani 1.000000 . .
O7 O 1.4481(2) 1.05514(17) -0.33949(19) 0.0305(6) Uani 1.000000 D .
H7 H 1.5040(12) 1.0815(16) -0.337(3) 0.0457(10) Uiso 1.000000 DR .
C77 C 0.9626(3) 1.1701(3) -0.5100(2) 0.0260(8) Uani 1.000000 . .
H77 H 0.9321(3) 1.2028(3) -0.4670(2) 0.0312(9) Uiso 1.000000 R .
C74 C 1.0321(3) 1.1365(2) -0.3655(2) 0.0197(7) Uani 1.000000 . .
H74 H 0.9603(3) 1.1607(2) -0.3645(2) 0.0237(8) Uiso 1.000000 R .
C44 C 1.0297(3) 1.4540(2) -0.2513(2) 0.0268(8) Uani 1.000000 . .
H44 H 1.0119(3) 1.4636(2) -0.3001(2) 0.0322(10) Uiso 1.000000 R .
C19 C 1.5005(3) 1.3258(2) -0.5101(2) 0.0192(7) Uani 1.000000 . .
C54 C 1.2914(4) 1.2024(3) -0.5636(2) 0.0265(8) Uani 1.000000 . .
H54 H 1.3243(4) 1.1707(3) -0.6070(2) 0.0318(10) Uiso 1.000000 R .
C57 C 1.2531(3) 0.9777(2) -0.1327(2) 0.0232(7) Uani 1.000000 . .
C32 C 1.3775(4) 1.1425(2) 0.0048(2) 0.0250(8) Uani 1.000000 . .
C20 C 1.5153(3) 1.3142(2) -0.5924(2) 0.0229(7) Uani 1.000000 . .
C55 C 1.3199(3) 1.1866(2) -0.4949(2) 0.0219(7) Uani 1.000000 . .
H55 H 1.3723(3) 1.1442(2) -0.4912(2) 0.0263(8) Uiso 1.000000 R .
C1 C 1.4876(3) 1.3451(2) -0.1564(2) 0.0197(7) Uani 1.000000 . .
C84 C 1.1773(3) 1.0400(2) -0.4363(2) 0.0211(7) Uani 1.000000 . .
C41 C 1.0825(4) 1.4281(3) -0.1090(2) 0.0284(8) Uani 1.000000 . .
H41 H 1.1016(4) 1.4204(3) -0.0605(2) 0.0341(10) Uiso 1.000000 R .
C70 C 0.8814(4) 1.2780(3) -0.1168(2) 0.0301(9) Uani 1.000000 . .
H70 H 0.8400(4) 1.3077(3) -0.0740(2) 0.0361(10) Uiso 1.000000 R .
C76 C 1.0441(3) 1.1100(2) -0.5033(2) 0.0205(7) Uani 1.000000 . .
C65 C 1.1682(3) 1.0040(2) 0.0059(2) 0.0239(7) Uani 1.000000 . .
C78 C 0.9263(4) 1.1826(3) -0.5768(3) 0.0320(9) Uani 1.000000 . .
H78 H 0.8708(4) 1.2233(3) -0.5792(3) 0.0383(11) Uiso 1.000000 R .
C31 C 1.4363(4) 1.0956(2) -0.0576(2) 0.0272(8) Uani 1.000000 . .
H31 H 1.4840(4) 1.0525(2) -0.0477(2) 0.0326(10) Uiso 1.000000 R .
C11 C 1.3785(3) 1.4639(2) -0.1875(2) 0.0200(7) Uani 1.000000 . .
H11 H 1.3596(3) 1.5171(2) -0.1738(2) 0.0240(8) Uiso 1.000000 R .
C18 C 1.4404(3) 1.3957(2) -0.4763(2) 0.0199(7) Uani 1.000000 . .
H18 H 1.4347(3) 1.4388(2) -0.5107(2) 0.0238(8) Uiso 1.000000 R .
C13 C 1.2597(4) 1.5689(2) -0.2750(2) 0.0257(8) Uani 1.000000 . .
H13 H 1.2497(4) 1.5826(2) -0.2224(2) 0.0309(9) Uiso 1.000000 R .
C49 C 1.0903(4) 1.3771(3) -0.5171(3) 0.0321(9) Uani 1.000000 . .
H49 H 1.0590(4) 1.4111(3) -0.4753(3) 0.0386(11) Uiso 1.000000 R .
C81 C 1.0901(4) 1.0645(2) -0.5700(2) 0.0275(8) Uani 1.000000 . .
C79 C 0.9700(5) 1.1361(3) -0.6413(3) 0.0410(11) Uani 1.000000 . .
H79 H 0.9439(5) 1.1444(3) -0.6872(3) 0.0492(14) Uiso 1.000000 R .
C69 C 0.9625(3) 1.2212(2) -0.1062(2) 0.0255(8) Uani 1.000000 . .
H69 H 0.9768(3) 1.2129(2) -0.0562(2) 0.0306(9) Uiso 1.000000 R .
C83 C 1.2180(4) 0.9939(2) -0.5037(2) 0.0265(8) Uani 1.000000 . .
H83 H 1.2754(4) 0.9540(2) -0.5039(2) 0.0318(10) Uiso 1.000000 R .
C26 C 1.6363(4) 1.1974(3) -0.5823(2) 0.0276(8) Uani 1.000000 . .
H26 H 1.6847(4) 1.1551(3) -0.6063(2) 0.0331(10) Uiso 1.000000 R .
C51 C 1.1088(5) 1.3415(3) -0.6505(3) 0.0447(13) Uani 1.000000 . .
H51 H 1.0881(5) 1.3507(3) -0.6983(3) 0.0536(15) Uiso 1.000000 R .
C59 C 1.3070(4) 0.8946(2) -0.0319(3) 0.0316(9) Uani 1.000000 . .
H59 H 1.3500(4) 0.8508(2) -0.0178(3) 0.0379(11) Uiso 1.000000 R .
C10 C 1.4191(3) 1.4135(2) -0.1326(2) 0.0189(7) Uani 1.000000 . .
C80 C 1.0509(5) 1.0785(3) -0.6377(3) 0.0390(11) Uani 1.000000 . .
H80 H 1.0813(5) 1.0473(3) -0.6818(3) 0.0468(13) Uiso 1.000000 R .
C60 C 1.2334(4) 0.9394(2) 0.0277(2) 0.0276(8) Uani 1.000000 . .
C25 C 1.5808(3) 1.2481(2) -0.6279(2) 0.0249(8) Uani 1.000000 . .
C16 C 1.2845(3) 1.5285(2) -0.4285(2) 0.0251(8) Uani 1.000000 . .
H16 H 1.2909(3) 1.5144(2) -0.4807(2) 0.0301(9) Uiso 1.000000 R .
C5 C 1.4283(4) 1.4161(3) 0.0779(2) 0.0331(9) Uani 1.000000 . .
H5 H 1.4677(4) 1.3891(3) 0.1117(2) 0.0398(11) Uiso 1.000000 R .
C21 C 1.4594(4) 1.3627(3) -0.6396(2) 0.0311(9) Uani 1.000000 . .
H21 H 1.4140(4) 1.4071(3) -0.6177(2) 0.0374(11) Uiso 1.000000 R .
C61 C 1.2262(4) 0.9218(3) 0.1071(3) 0.0354(10) Uani 1.000000 . .
H61 H 1.2706(4) 0.8787(3) 0.1211(3) 0.0425(12) Uiso 1.000000 R .
C15 C 1.2251(4) 1.5972(2) -0.4010(3) 0.0304(9) Uani 1.000000 . .
H15 H 1.1928(4) 1.6307(2) -0.4346(3) 0.0364(10) Uiso 1.000000 R .
C2 C 1.5477(3) 1.3076(2) -0.1035(2) 0.0248(8) Uani 1.000000 . .
H2 H 1.5998(3) 1.2647(2) -0.1207(2) 0.0298(9) Uiso 1.000000 R .
C9 C 1.3957(3) 1.4364(2) -0.0522(2) 0.0217(7) Uani 1.000000 . .
C27 C 1.6215(3) 1.2081(2) -0.5049(2) 0.0253(8) Uani 1.000000 . .
H27 H 1.6609(3) 1.1737(2) -0.4763(2) 0.0303(9) Uiso 1.000000 R .
C43 C 0.9754(4) 1.4989(3) -0.1883(3) 0.0351(10) Uani 1.000000 . .
H43 H 0.9197(4) 1.5383(3) -0.1937(3) 0.0421(12) Uiso 1.000000 R .
C64 C 1.1012(4) 1.0498(3) 0.0664(2) 0.0334(9) Uani 1.000000 . .
H64 H 1.0593(4) 1.0949(3) 0.0537(2) 0.0401(11) Uiso 1.000000 R .
C3 C 1.5314(4) 1.3323(2) -0.0295(2) 0.0280(8) Uani 1.000000 . .
H3 H 1.5737(4) 1.3072(2) 0.0037(2) 0.0336(10) Uiso 1.000000 R .
C24 C 1.5887(4) 1.2327(3) -0.7067(2) 0.0347(10) Uani 1.000000 . .
H24 H 1.6327(4) 1.1882(3) -0.7298(2) 0.0416(12) Uiso 1.000000 R .
C36 C 1.2561(4) 1.2569(3) 0.0520(2) 0.0335(9) Uani 1.000000 . .
H36 H 1.2118(4) 1.3021(3) 0.0427(2) 0.0402(11) Uiso 1.000000 R .
C50 C 1.0629(5) 1.3899(3) -0.5880(3) 0.0416(12) Uani 1.000000 . .
H50 H 1.0119(5) 1.4324(3) -0.5940(3) 0.0500(14) Uiso 1.000000 R .
C8 C 1.3141(4) 1.4956(3) -0.0209(2) 0.0278(8) Uani 1.000000 . .
H8 H 1.2735(4) 1.5231(3) -0.0537(2) 0.0334(10) Uiso 1.000000 R .
C6 C 1.3495(4) 1.4747(3) 0.1064(2) 0.0355(10) Uani 1.000000 . .
H6 H 1.3341(4) 1.4881(3) 0.1596(2) 0.0426(12) Uiso 1.000000 R .
C42 C 1.0022(4) 1.4862(3) -0.1177(3) 0.0361(10) Uani 1.000000 . .
H42 H 0.9656(4) 1.5175(3) -0.0748(3) 0.0434(12) Uiso 1.000000 R .
C22 C 1.4697(5) 1.3469(3) -0.7162(3) 0.0409(11) Uani 1.000000 . .
H22 H 1.4328(5) 1.3811(3) -0.7467(3) 0.0491(14) Uiso 1.000000 R .
C14 C 1.2128(4) 1.6172(2) -0.3244(3) 0.0299(9) Uani 1.000000 . .
H14 H 1.1718(4) 1.6645(2) -0.3056(3) 0.0358(10) Uiso 1.000000 R .
C62 C 1.1570(5) 0.9653(3) 0.1641(3) 0.0400(11) Uani 1.000000 . .
H62 H 1.1509(5) 0.9516(3) 0.2173(3) 0.0480(13) Uiso 1.000000 R .
C63 C 1.0950(5) 1.0305(3) 0.1432(3) 0.0418(12) Uani 1.000000 . .
H63 H 1.0480(5) 1.0619(3) 0.1825(3) 0.0502(14) Uiso 1.000000 R .
C52 C 1.1827(4) 1.2815(3) -0.6431(2) 0.0373(11) Uani 1.000000 . .
H52 H 1.2149(4) 1.2495(3) -0.6863(2) 0.0447(13) Uiso 1.000000 R .
C33 C 1.3883(4) 1.1272(3) 0.0820(3) 0.0378(11) Uani 1.000000 . .
H33 H 1.4340(4) 1.0832(3) 0.0925(3) 0.0454(13) Uiso 1.000000 R .
C35 C 1.2691(5) 1.2406(3) 0.1257(3) 0.0431(12) Uani 1.000000 . .
H35 H 1.2336(5) 1.2745(3) 0.1668(3) 0.0517(14) Uiso 1.000000 R .
C7 C 1.2918(4) 1.5147(3) 0.0564(3) 0.0351(10) Uani 1.000000 . .
H7a H 1.2369(4) 1.5553(3) 0.0758(3) 0.0422(12) Uiso 1.000000 R .
Cl4 Cl 1.79919(17) 1.33224(13) -0.40910(9) 0.0788(6) Uani 1.000000 . .
Cl3 Cl 1.7384(2) 1.47585(11) -0.32703(14) 0.0851(6) Uani 1.000000 . .
C87 C 1.6923(5) 1.3891(3) -0.3525(3) 0.0466(13) Uani 1.000000 . .
H87a H 1.6339(5) 1.4018(3) -0.3812(3) 0.0560(15) Uiso 1.000000 R .
H87b H 1.6587(5) 1.3593(3) -0.3048(3) 0.0560(15) Uiso 1.000000 R .
Cl2 Cl 1.7764(2) 1.31020(16) -0.91030(12) 0.0961(7) Uani 1.000000 . .
Cl1 Cl 1.9776(2) 1.25376(18) -0.8622(2) 0.1147(9) Uani 1.000000 . .
O8 O 1.6154(3) 1.14034(17) -0.33471(18) 0.0285(6) Uani 1.000000 . .
H8a H 1.591(4) 1.1849(4) -0.347(2) 0.0427(9) Uiso 1.000000 GR .
C23 C 1.5335(5) 1.2814(3) -0.7502(3) 0.0427(12) Uani 1.000000 . .
H23 H 1.5387(5) 1.2705(3) -0.8030(3) 0.0512(14) Uiso 1.000000 R .
C34 C 1.3342(5) 1.1743(3) 0.1409(3) 0.0453(13) Uani 1.000000 . .
H34 H 1.3405(5) 1.1623(3) 0.1924(3) 0.0544(15) Uiso 1.000000 R .
C85 C 1.4893(6) 0.9804(4) -0.3681(6) 0.077(3) Uani 1.000000 D .
C88A C 1.9015(12) 1.3414(6) -0.9252(6) 0.055(3) Uani 0.500000 . 1
C86 C 1.6731(5) 1.1473(3) -0.2763(3) 0.0406(11) Uani 1.000000 . .
H85a H 1.513(7) 0.967(5) -0.336(5) 0.0609(17) Uiso 1.000000 R .
H85b H 1.563(6) 0.976(4) -0.398(4) 0.0609(17) Uiso 1.000000 R .
H85c H 1.433(6) 0.949(4) -0.369(4) 0.0609(17) Uiso 1.000000 R .
H86a H 1.676(6) 1.101(4) -0.248(4) 0.0609(17) Uiso 1.000000 R .
H86b H 1.649(5) 1.189(4) -0.240(4) 0.0609(17) Uiso 1.000000 R .
H86c H 1.748(6) 1.159(4) -0.297(4) 0.0609(17) Uiso 1.000000 R .
C88B C 1.8398(7) 1.2422(6) -0.8566(6) 0.036(2) Uani 0.500000 . -1
H88a H 1.9395(12) 1.3424(6) -0.9811(6) 0.066(4) Uiso 0.500000 R 1
H88b H 1.9000(12) 1.3940(6) -0.9038(6) 0.066(4) Uiso 0.500000 R 1
H88c H 1.7984(7) 1.2451(6) -0.8015(6) 0.043(2) Uiso 0.500000 R -1
H88d H 1.8329(7) 1.1892(6) -0.8744(6) 0.043(2) Uiso 0.500000 R -1


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O3 2.379(2) .
Gd1 O4 2.368(2) .
Gd1 N3 2.562(3) .
Gd1 N4 2.549(3) .
Gd1 N2 2.530(3) .
Gd1 O1 2.275(2) .
Gd1 O2 2.318(2) .
Gd1 N1 2.500(3) .
Gd2 O3 2.386(2) .
Gd2 O4 2.388(2) .
Gd2 N5 2.487(3) .
Gd2 N6 2.493(3) .
Gd2 O6 2.218(3) .
Gd2 O5 2.237(3) .
Gd2 O7 2.419(3) .
O3 C29 1.339(4) .
O4 C56 1.336(4) .
N3 C39 1.290(4) .
N3 C40 1.427(4) .
N5 C68 1.421(5) .
N5 C67 1.299(5) .
N4 C46 1.292(4) .
N4 C45 1.424(4) .
N6 C73 1.420(4) .
N6 C74 1.301(4) .
C29 C38 1.401(5) .
C29 C30 1.426(5) .
N2 C17 1.421(5) .
N2 C18 1.296(5) .
C68 C73 1.413(5) .
C68 C69 1.400(5) .
O1 C1 1.299(4) .
O2 C28 1.317(4) .
N1 C12 1.418(4) .
N1 C11 1.301(4) .
C48 C47 1.448(5) .
C48 C53 1.411(6) .
C48 C49 1.424(6) .
C71 C72 1.383(6) .
C71 C70 1.381(6) .
C73 C72 1.396(5) .
C38 C39 1.452(5) .
C38 C37 1.448(4) .
C47 C56 1.403(5) .
C47 C46 1.451(5) .
C56 C55 1.427(5) .
C17 C12 1.410(5) .
C17 C16 1.406(5) .
C66 C67 1.434(5) .
C66 C57 1.411(6) .
C66 C65 1.451(5) .
O6 C84 1.298(4) .
C40 C45 1.404(5) .
C40 C41 1.396(5) .
O5 C57 1.303(4) .
C4 C5 1.412(5) .
C4 C9 1.418(5) .
C4 C3 1.424(6) .
C58 C57 1.436(5) .
C58 C59 1.353(6) .
C45 C44 1.395(5) .
C37 C32 1.422(5) .
C37 C36 1.415(6) .
C28 C19 1.410(5) .
C28 C27 1.427(5) .
C12 C13 1.402(5) .
C75 C74 1.430(5) .
C75 C84 1.414(5) .
C75 C76 1.452(5) .
C82 C81 1.423(6) .
C82 C83 1.355(6) .
C30 C31 1.364(5) .
C53 C54 1.425(6) .
C53 C52 1.422(5) .
O7 C85 1.411(7) .
C77 C76 1.411(5) .
C77 C78 1.373(5) .
C44 C43 1.388(6) .
C19 C20 1.449(5) .
C19 C18 1.436(5) .
C54 C55 1.363(5) .
C32 C31 1.413(6) .
C32 C33 1.422(5) .
C20 C25 1.418(6) .
C20 C21 1.421(6) .
C1 C10 1.411(5) .
C1 C2 1.440(5) .
C84 C83 1.426(5) .
C41 C42 1.387(6) .
C70 C69 1.388(6) .
C76 C81 1.420(5) .
C65 C60 1.421(6) .
C65 C64 1.413(6) .
C78 C79 1.396(7) .
C11 C10 1.437(5) .
C13 C14 1.384(6) .
C49 C50 1.387(6) .
C81 C80 1.410(6) .
C79 C80 1.365(7) .
C26 C25 1.419(6) .
C26 C27 1.361(5) .
C51 C50 1.392(8) .
C51 C52 1.352(8) .
C59 C60 1.427(6) .
C10 C9 1.450(5) .
C60 C61 1.413(6) .
C25 C24 1.413(5) .
C16 C15 1.382(6) .
C5 C6 1.369(7) .
C21 C22 1.372(6) .
C61 C62 1.364(7) .
C15 C14 1.386(6) .
C2 C3 1.361(5) .
C9 C8 1.409(6) .
C43 C42 1.380(7) .
C64 C63 1.377(6) .
C24 C23 1.373(7) .
C36 C35 1.374(6) .
C8 C7 1.380(6) .
C6 C7 1.401(7) .
C22 C23 1.393(8) .
C62 C63 1.399(7) .
C33 C34 1.357(7) .
C35 C34 1.402(8) .
Cl4 C87 1.720(6) .
Cl3 C87 1.745(6) .
Cl2 C88A 1.634(14) .
Cl2 C88B 1.740(11) .
Cl1 C88A 2.139(13) .
Cl1 C88B 1.713(9) .
O8 C86 1.410(5) .

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
O4 Gd1 O3 69.21(8) . .
N3 Gd1 O3 68.71(9) . .
N3 Gd1 O4 103.24(9) . .
N4 Gd1 O3 103.88(9) . .
N4 Gd1 O4 69.20(9) . .
N4 Gd1 N3 63.01(9) . .
N2 Gd1 O3 162.36(9) . .
N2 Gd1 O4 93.84(9) . .
N2 Gd1 N3 122.10(9) . .
N2 Gd1 N4 73.08(9) . .
O1 Gd1 O3 81.39(9) . .
O1 Gd1 O4 141.27(9) . .
O1 Gd1 N3 88.17(9) . .
O1 Gd1 N4 144.99(9) . .
O1 Gd1 N2 111.34(10) . .
O2 Gd1 O3 101.11(9) . .
O2 Gd1 O4 80.69(9) . .
O2 Gd1 N3 166.19(9) . .
O2 Gd1 N4 130.11(9) . .
O2 Gd1 N2 70.24(9) . .
O2 Gd1 O1 80.89(9) . .
N1 Gd1 O3 132.77(9) . .
N1 Gd1 O4 147.27(9) . .
N1 Gd1 N3 72.46(10) . .
N1 Gd1 N4 80.65(10) . .
N1 Gd1 N2 64.54(10) . .
N1 Gd1 O1 71.44(9) . .
N1 Gd1 O2 111.42(10) . .
O4 Gd2 O3 68.77(8) . .
N5 Gd2 O3 81.16(9) . .
N5 Gd2 O4 115.08(9) . .
N6 Gd2 O3 116.69(9) . .
N6 Gd2 O4 78.77(9) . .
N6 Gd2 N5 65.51(10) . .
O6 Gd2 O3 157.93(10) . .
O6 Gd2 O4 95.37(9) . .
O6 Gd2 N5 120.34(10) . .
O6 Gd2 N6 72.75(10) . .
O5 Gd2 O3 97.79(10) . .
O5 Gd2 O4 161.92(10) . .
O5 Gd2 N5 72.81(10) . .
O5 Gd2 N6 118.90(11) . .
O5 Gd2 O6 93.85(10) . .
O7 Gd2 O3 79.76(9) . .
O7 Gd2 O4 84.00(10) . .
O7 Gd2 N5 145.51(10) . .
O7 Gd2 N6 148.95(11) . .
O7 Gd2 O6 83.48(10) . .
O7 Gd2 O5 81.64(11) . .
Gd2 O3 Gd1 110.49(9) . .
C29 O3 Gd1 123.9(2) . .
C29 O3 Gd2 123.5(2) . .
Gd2 O4 Gd1 110.80(9) . .
C56 O4 Gd1 120.7(2) . .
C56 O4 Gd2 127.3(2) . .
C39 N3 Gd1 127.7(2) . .
C40 N3 Gd1 114.2(2) . .
C40 N3 C39 118.0(3) . .
C68 N5 Gd2 114.3(2) . .
C67 N5 Gd2 128.3(3) . .
C67 N5 C68 117.4(3) . .
C46 N4 Gd1 124.9(2) . .
C45 N4 Gd1 115.5(2) . .
C45 N4 C46 119.4(3) . .
C73 N6 Gd2 114.4(2) . .
C74 N6 Gd2 127.0(2) . .
C74 N6 C73 118.4(3) . .
C38 C29 O3 122.8(3) . .
C30 C29 O3 118.0(3) . .
C30 C29 C38 119.2(3) . .
C17 N2 Gd1 113.1(2) . .
C18 N2 Gd1 127.4(2) . .
C18 N2 C17 119.1(3) . .
C73 C68 N5 117.0(3) . .
C69 C68 N5 123.9(3) . .
C69 C68 C73 119.0(3) . .
C1 O1 Gd1 128.4(2) . .
C28 O2 Gd1 131.2(2) . .
C12 N1 Gd1 114.9(2) . .
C11 N1 Gd1 123.7(2) . .
C11 N1 C12 120.1(3) . .
C53 C48 C47 119.6(4) . .
C49 C48 C47 122.2(4) . .
C49 C48 C53 118.3(3) . .
C70 C71 C72 120.2(4) . .
C68 C73 N6 116.6(3) . .
C72 C73 N6 124.2(3) . .
C72 C73 C68 119.1(3) . .
C39 C38 C29 121.5(3) . .
C37 C38 C29 119.9(3) . .
C37 C38 C39 118.4(3) . .
C56 C47 C48 119.5(3) . .
C46 C47 C48 119.2(3) . .
C46 C47 C56 121.1(3) . .
C47 C56 O4 122.4(3) . .
C55 C56 O4 118.0(3) . .
C55 C56 C47 119.6(3) . .
C47 C46 N4 125.2(3) . .
C38 C39 N3 124.6(3) . .
C12 C17 N2 117.1(3) . .
C16 C17 N2 123.7(3) . .
C16 C17 C12 118.9(3) . .
C57 C66 C67 122.2(3) . .
C65 C66 C67 118.1(4) . .
C65 C66 C57 119.7(3) . .
C66 C67 N5 127.1(4) . .
C84 O6 Gd2 137.3(2) . .
C45 C40 N3 116.6(3) . .
C41 C40 N3 123.6(3) . .
C41 C40 C45 119.7(3) . .
C57 O5 Gd2 137.1(3) . .
C9 C4 C5 119.7(4) . .
C3 C4 C5 121.0(4) . .
C3 C4 C9 119.2(3) . .
C59 C58 C57 121.6(4) . .
C40 C45 N4 116.1(3) . .
C44 C45 N4 124.5(3) . .
C44 C45 C40 119.2(3) . .
C32 C37 C38 119.3(3) . .
C36 C37 C38 123.0(4) . .
C36 C37 C32 117.6(3) . .
C19 C28 O2 123.1(3) . .
C27 C28 O2 118.4(3) . .
C27 C28 C19 118.4(3) . .
C17 C12 N1 116.3(3) . .
C13 C12 N1 124.1(3) . .
C13 C12 C17 119.4(3) . .
C73 C72 C71 120.8(4) . .
C84 C75 C74 122.0(3) . .
C76 C75 C74 118.4(3) . .
C76 C75 C84 119.6(3) . .
C83 C82 C81 121.5(4) . .
C31 C30 C29 121.0(4) . .
C54 C53 C48 119.2(3) . .
C52 C53 C48 119.6(4) . .
C52 C53 C54 121.3(4) . .
C85 O7 Gd2 126.7(4) . .
C78 C77 C76 121.8(4) . .
C75 C74 N6 127.7(3) . .
C43 C44 C45 120.6(4) . .
C20 C19 C28 119.5(3) . .
C18 C19 C28 121.5(3) . .
C18 C19 C20 119.0(3) . .
C55 C54 C53 121.2(4) . .
O5 C57 C66 123.1(3) . .
C58 C57 C66 118.6(3) . .
C58 C57 O5 118.3(4) . .
C31 C32 C37 118.8(3) . .
C33 C32 C37 119.4(4) . .
C33 C32 C31 121.7(4) . .
C25 C20 C19 119.8(4) . .
C21 C20 C19 123.0(4) . .
C21 C20 C25 117.0(3) . .
C54 C55 C56 120.9(4) . .
C10 C1 O1 123.5(3) . .
C2 C1 O1 118.1(3) . .
C2 C1 C10 118.5(3) . .
C75 C84 O6 122.8(3) . .
C83 C84 O6 118.3(3) . .
C83 C84 C75 118.9(3) . .
C42 C41 C40 120.1(4) . .
C69 C70 C71 120.0(4) . .
C77 C76 C75 123.8(3) . .
C81 C76 C75 119.1(3) . .
C81 C76 C77 117.0(3) . .
C60 C65 C66 119.7(4) . .
C64 C65 C66 123.3(4) . .
C64 C65 C60 117.0(4) . .
C79 C78 C77 120.6(4) . .
C32 C31 C30 121.7(4) . .
C10 C11 N1 126.2(3) . .
C19 C18 N2 126.6(3) . .
C14 C13 C12 120.4(4) . .
C50 C49 C48 119.8(4) . .
C76 C81 C82 119.1(4) . .
C80 C81 C82 121.0(4) . .
C80 C81 C76 119.9(4) . .
C80 C79 C78 119.3(4) . .
C70 C69 C68 120.7(4) . .
C84 C83 C82 121.5(4) . .
C27 C26 C25 121.2(4) . .
C52 C51 C50 120.0(4) . .
C60 C59 C58 121.7(4) . .
C11 C10 C1 121.2(3) . .
C9 C10 C1 119.6(3) . .
C9 C10 C11 119.1(3) . .
C79 C80 C81 121.4(4) . .
C59 C60 C65 118.6(4) . .
C61 C60 C65 119.9(4) . .
C61 C60 C59 121.5(4) . .
C26 C25 C20 118.7(3) . .
C24 C25 C20 120.3(4) . .
C24 C25 C26 121.0(4) . .
C15 C16 C17 120.8(4) . .
C6 C5 C4 121.4(4) . .
C22 C21 C20 121.4(4) . .
C62 C61 C60 121.5(4) . .
C14 C15 C16 120.1(4) . .
C3 C2 C1 121.4(4) . .
C10 C9 C4 119.4(3) . .
C8 C9 C4 117.6(3) . .
C8 C9 C10 122.9(3) . .
C26 C27 C28 121.8(4) . .
C42 C43 C44 120.0(4) . .
C63 C64 C65 121.6(4) . .
C2 C3 C4 121.1(4) . .
C23 C24 C25 120.7(4) . .
C35 C36 C37 121.4(4) . .
C51 C50 C49 121.2(5) . .
C7 C8 C9 121.5(4) . .
C7 C6 C5 119.2(4) . .
C43 C42 C41 120.4(4) . .
C23 C22 C21 121.1(5) . .
C15 C14 C13 120.4(4) . .
C63 C62 C61 119.0(4) . .
C62 C63 C64 120.9(5) . .
C51 C52 C53 121.1(5) . .
C34 C33 C32 121.0(4) . .
C34 C35 C36 120.4(5) . .
C6 C7 C8 120.6(4) . .
Cl3 C87 Cl4 111.8(3) . .
C22 C23 C24 119.5(4) . .
C35 C34 C33 120.0(4) . .
Cl1 C88A Cl2 100.4(5) . .
Cl1 C88B Cl2 115.3(5) . .

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
Gd2 H7 1 2.9846 0.0200 -0.0049
O7 H7 1 0.8700 0.0100 0.0052
C85 H7 1 1.8614 0.0200 -0.0124

####################################################################### 
# 
# 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_Nd2L3_final
_database_code_depnum_ccdc_archive 'CCDC 1555710'
_audit_update_record             
;
2017-06-13 deposited with the CCDC.
2017-12-20 downloaded from the CCDC.
;
_audit_creation_date             2017-06-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_chemical_formula_moiety         'C86 H62 N6 Nd2 O8'
_chemical_formula_sum            'C86 H62 N6 Nd2 O8'
_chemical_formula_weight         1595.96
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
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'
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'
Nd -0.03794 3.14107 22.68450 19.68470 12.77400 2.85137 2.66248 0.21063 15.88500
137.90300 1.98485994339
'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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2ybn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   10.2700(4)
_cell_length_b                   42.4242(19)
_cell_length_c                   17.3937(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.5379(11)
_cell_angle_gamma                90
_cell_volume                     7575.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    181.65
_cell_measurement_theta_max      22.727
_cell_measurement_theta_min      2.204
_exptl_absorpt_coefficient_mu    1.415
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.6298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.1061 before and 0.0746 after correction. The Ratio of minimum to maximum transmission is 0.8456. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            'light orange'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.3992
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3216.9208
_exptl_crystal_recrystallization_method 'slow evaporation of DCM and methanol'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            66686
_diffrn_reflns_theta_full        22.7874
_diffrn_reflns_theta_max         22.79
_diffrn_reflns_theta_min         0.96
_diffrn_ambient_temperature      181.65
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9980
_diffrn_measurement_device_type  'Bruker APEX 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              9
_reflns_limit_h_min              -11
_reflns_limit_k_max              46
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              -8
_reflns_number_gt                8403
_reflns_number_total             10233
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.0466
_refine_diff_density_min         -1.7688
_refine_diff_density_rms         0.2003
_refine_ls_d_res_high            0.9175
_refine_ls_d_res_low             21.2121
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0729
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    118
_refine_ls_number_parameters     916
_refine_ls_number_reflns         10233
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0887
_refine_ls_restrained_S_all      1.0726
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1345P)²+62.1809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2250
_refine_ls_wR_factor_ref         0.2438
_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. Restrained distances
 O7-H7a
 0.87 with sigma of 0.01
 O8-H8a
 0.87 with sigma of 0.01
 C85-H7a
 1.895558 with sigma of 0.01
 Nd2-H7a
 3.123718 with sigma of 0.01
 C86-H8a
 1.913396 with sigma of 0.02
 Nd2-H8a
 3.122449 with sigma of 0.02
3.a Me refined with riding coordinates:
 C85(H85a,H85b,H85c), C86(H86a,H86b,H86c)
3.b Aromatic/amide H refined with riding coordinates:
 C39(H39), C46(H46), C41(H41), C67(H67), C16(H16), C31(H31), C3(H3), C58(H58),
 C43(H43), C33(H33), C64(H64), C69(H69), C13(H13), C49(H49), C74(H74), C44(H44),
  C35(H35), C70(H70), C63(H63), C36(H36), C50(H50), C62(H62), C71(H71), C2(H2),
 C15(H15), C14(H14), C59(H59), C30(H30), C72(H72), C61(H61), C5(H5), C42(H42),
 C34(H34), C78(H78), C55(H55), C77(H77), C54(H54), C6(H6), C52(H52), C80(H80),
 C83(H83), C51(H51), C82(H82), C79(H79), C18(H18), C11(H11), C26(H26), C27(H27),
  C22(H22), C24(H24), C21(H21), C23(H23), C8(H8), C7(H7)
;
_atom_sites_solution_primary     dual
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
Nd2 Nd 0.13977(6) 0.118048(15) 0.30162(4) 0.0491(3) Uani 1.000000 D
Nd1 Nd 0.47685(6) 0.129881(15) 0.19343(3) 0.0467(3) Uani 1.000000 .
O3 O 0.2754(6) 0.09842(17) 0.1935(4) 0.0443(17) Uani 1.000000 .
O1 O 0.5727(7) 0.09011(17) 0.1226(5) 0.0532(19) Uani 1.000000 .
O4 O 0.3328(6) 0.15166(17) 0.2897(4) 0.0471(18) Uani 1.000000 .
C73 C 0.0017(9) 0.1346(2) 0.1248(6) 0.037(2) Uani 1.000000 .
N1 N 0.6402(8) 0.1525(2) 0.0964(5) 0.042(2) Uani 1.000000 .
O5 O 0.0403(7) 0.0764(2) 0.3596(4) 0.060(2) Uani 1.000000 .
O6 O 0.0594(8) 0.1658(2) 0.3452(4) 0.060(2) Uani 1.000000 .
C1 C 0.5941(10) 0.0863(3) 0.0493(7) 0.048(3) Uani 1.000000 .
N6 N 0.0398(8) 0.1524(2) 0.1890(5) 0.041(2) Uani 1.000000 .
C68 C -0.0398(9) 0.1036(3) 0.1366(6) 0.041(2) Uani 1.000000 .
C56 C 0.3684(9) 0.1784(3) 0.3214(7) 0.048(3) Uani 1.000000 .
N5 N -0.0441(8) 0.0930(2) 0.2144(5) 0.043(2) Uani 1.000000 .
C29 C 0.2557(9) 0.0756(3) 0.1438(6) 0.043(3) Uani 1.000000 .
N4 N 0.3810(8) 0.1850(2) 0.1498(5) 0.047(2) Uani 1.000000 .
N2 N 0.6605(7) 0.16560(19) 0.2508(5) 0.0387(19) Uani 1.000000 .
C39 C 0.2896(11) 0.1108(3) 0.0293(6) 0.049(3) Uani 1.000000 .
H39 H 0.2566(11) 0.1142(3) -0.0216(6) 0.058(3) Uiso 1.000000 R
C17 C 0.6884(10) 0.1904(3) 0.2000(6) 0.046(3) Uani 1.000000 .
N3 N 0.3477(8) 0.1337(2) 0.0631(5) 0.044(2) Uani 1.000000 .
C46 C 0.3605(9) 0.2077(3) 0.1984(6) 0.047(3) Uani 1.000000 .
H46 H 0.3275(9) 0.2271(3) 0.1783(6) 0.056(3) Uiso 1.000000 R
C41 C 0.3361(12) 0.1667(3) -0.0552(7) 0.057(3) Uani 1.000000 .
H41 H 0.3363(12) 0.1485(3) -0.0869(7) 0.068(4) Uiso 1.000000 R
C45 C 0.3592(10) 0.1905(2) 0.0699(6) 0.045(3) Uani 1.000000 .
C47 C 0.3841(11) 0.2057(3) 0.2805(6) 0.048(3) Uani 1.000000 .
C57 C -0.0569(11) 0.0563(3) 0.3593(6) 0.057(3) Uani 1.000000 .
C67 C -0.1392(9) 0.0732(2) 0.2297(6) 0.041(2) Uani 1.000000 .
H67 H -0.2061(9) 0.0707(2) 0.1914(6) 0.049(3) Uiso 1.000000 R
C16 C 0.7178(10) 0.2210(3) 0.2227(7) 0.053(3) Uani 1.000000 .
H16 H 0.7247(10) 0.2256(3) 0.2761(7) 0.063(4) Uiso 1.000000 R
C31 C 0.1779(11) 0.0220(2) 0.1199(7) 0.051(3) Uani 1.000000 .
H31 H 0.1472(11) 0.0027(2) 0.1401(7) 0.061(3) Uiso 1.000000 R
C32 C 0.1926(10) 0.0249(3) 0.0383(7) 0.050(3) Uani 1.000000 .
C3 C 0.6038(11) 0.0489(3) -0.0558(7) 0.056(3) Uani 1.000000 .
H3 H 0.5930(11) 0.0281(3) -0.0754(7) 0.067(4) Uiso 1.000000 R
C58 C -0.0695(10) 0.0357(3) 0.4250(7) 0.052(3) Uani 1.000000 .
H58 H -0.0074(10) 0.0368(3) 0.4663(7) 0.063(3) Uiso 1.000000 R
C43 C 0.3309(12) 0.2232(3) -0.0424(7) 0.064(3) Uani 1.000000 .
H43 H 0.3220(12) 0.2436(3) -0.0641(7) 0.076(4) Uiso 1.000000 R
C10 C 0.6353(10) 0.1106(3) 0.0019(6) 0.047(3) Uani 1.000000 .
C66 C -0.1504(10) 0.0552(3) 0.2992(7) 0.053(3) Uani 1.000000 .
C40 C 0.3465(10) 0.1632(2) 0.0228(6) 0.043(2) Uani 1.000000 .
C33 C 0.1589(11) 0.0010(3) -0.0135(7) 0.058(3) Uani 1.000000 .
H33 H 0.1221(11) -0.0180(3) 0.0053(7) 0.069(4) Uiso 1.000000 R
C64 C -0.3632(10) 0.0309(3) 0.2481(7) 0.051(3) Uani 1.000000 .
H64 H -0.3660(10) 0.0451(3) 0.2058(7) 0.062(3) Uiso 1.000000 R
C69 C -0.0680(9) 0.0840(2) 0.0741(5) 0.039(2) Uani 1.000000 .
H69 H -0.0993(9) 0.0632(2) 0.0826(5) 0.047(3) Uiso 1.000000 R
C4 C 0.6457(11) 0.0733(3) -0.1049(7) 0.057(3) Uani 1.000000 .
C13 C 0.6986(11) 0.2084(3) 0.0673(7) 0.056(3) Uani 1.000000 .
H13 H 0.6926(11) 0.2041(3) 0.0138(7) 0.068(4) Uiso 1.000000 R
C49 C 0.4353(12) 0.2642(3) 0.2815(7) 0.060(3) Uani 1.000000 .
H49 H 0.4312(12) 0.2646(3) 0.2269(7) 0.072(4) Uiso 1.000000 R
C53 C 0.4312(12) 0.2351(3) 0.3994(8) 0.065(3) Uani 1.000000 .
C74 C 0.0251(10) 0.1827(3) 0.1859(7) 0.050(3) Uani 1.000000 .
H74 H -0.0096(10) 0.1912(3) 0.1392(7) 0.060(3) Uiso 1.000000 R
C44 C 0.3492(11) 0.2200(3) 0.0353(7) 0.054(3) Uani 1.000000 .
H44 H 0.3553(11) 0.2384(3) 0.0665(7) 0.065(3) Uiso 1.000000 R
C35 C 0.2273(12) 0.0324(3) -0.1198(6) 0.055(3) Uani 1.000000 .
H35 H 0.2370(12) 0.0350(3) -0.1736(6) 0.066(4) Uiso 1.000000 R
C60 C -0.2647(11) 0.0120(3) 0.3676(7) 0.055(3) Uani 1.000000 .
C70 C -0.0506(10) 0.0945(3) 0.0003(6) 0.046(3) Uani 1.000000 .
H70 H -0.0667(10) 0.0808(3) -0.0421(6) 0.056(3) Uiso 1.000000 R
C63 C -0.4600(11) 0.0088(3) 0.2553(7) 0.059(3) Uani 1.000000 .
H63 H -0.5279(11) 0.0079(3) 0.2172(7) 0.071(4) Uiso 1.000000 R
C36 C 0.2620(12) 0.0564(3) -0.0695(7) 0.056(3) Uani 1.000000 .
H36 H 0.3019(12) 0.0749(3) -0.0889(7) 0.067(4) Uiso 1.000000 R
C9 C 0.6611(10) 0.1047(3) -0.0789(6) 0.049(3) Uani 1.000000 .
C12 C 0.6799(10) 0.1845(2) 0.1188(6) 0.044(3) Uani 1.000000 .
C50 C 0.4604(15) 0.2921(3) 0.3206(9) 0.078(4) Uani 1.000000 .
H50 H 0.4692(15) 0.3114(3) 0.2933(9) 0.094(5) Uiso 1.000000 R
C81 C 0.0846(12) 0.2609(3) 0.2850(8) 0.063(3) Uani 1.000000 .
C38 C 0.2702(9) 0.0797(3) 0.0638(6) 0.045(3) Uani 1.000000 .
C62 C -0.4620(13) -0.0122(3) 0.3163(8) 0.071(4) Uani 1.000000 .
H62 H -0.5286(13) -0.0277(3) 0.3190(8) 0.086(4) Uiso 1.000000 R
C71 C -0.0095(10) 0.1253(2) -0.0121(7) 0.047(3) Uani 1.000000 .
H71 H -0.0012(10) 0.1327(2) -0.0633(7) 0.056(3) Uiso 1.000000 R
C2 C 0.5790(11) 0.0550(3) 0.0190(7) 0.056(3) Uani 1.000000 .
H2 H 0.5514(11) 0.0384(3) 0.0515(7) 0.068(4) Uiso 1.000000 R
C7 C 0.7324(13) 0.1197(3) -0.2048(7) 0.064(3) Uani 1.000000 .
C15 C 0.7379(12) 0.2453(3) 0.1700(8) 0.064(3) Uani 1.000000 .
H15 H 0.7593(12) 0.2660(3) 0.1870(8) 0.077(4) Uiso 1.000000 R
C48 C 0.4158(11) 0.2352(3) 0.3192(7) 0.053(3) Uani 1.000000 .
C8 C 0.7022(12) 0.1276(3) -0.1319(7) 0.061(3) Uani 1.000000 .
C65 C -0.2590(10) 0.0327(2) 0.3034(7) 0.047(3) Uani 1.000000 .
C84 C 0.0659(11) 0.1953(3) 0.3236(7) 0.054(3) Uani 1.000000 .
C14 C 0.7254(11) 0.2383(3) 0.0914(7) 0.057(3) Uani 1.000000 .
H14 H 0.7359(11) 0.2545(3) 0.0545(7) 0.068(4) Uiso 1.000000 R
C59 C -0.1676(11) 0.0150(3) 0.4281(7) 0.060(3) Uani 1.000000 .
H59 H -0.1731(11) 0.0018(3) 0.4720(7) 0.072(4) Uiso 1.000000 R
C30 C 0.2067(10) 0.0463(2) 0.1698(7) 0.048(3) Uani 1.000000 .
H30 H 0.1935(10) 0.0434(2) 0.2232(7) 0.058(3) Uiso 1.000000 R
C72 C 0.0196(10) 0.1454(3) 0.0485(7) 0.050(3) Uani 1.000000 .
H72 H 0.0510(10) 0.1661(3) 0.0393(7) 0.060(3) Uiso 1.000000 R
C37 C 0.2392(10) 0.0541(3) 0.0108(7) 0.049(3) Uani 1.000000 .
C75 C 0.0567(10) 0.2049(2) 0.2471(7) 0.047(3) Uani 1.000000 .
C61 C -0.3670(10) -0.0103(3) 0.3722(8) 0.064(3) Uani 1.000000 .
H61 H -0.3692(10) -0.0242(3) 0.4150(8) 0.077(4) Uiso 1.000000 R
C5 C 0.6750(13) 0.0655(3) -0.1819(7) 0.063(3) Uani 1.000000 .
H5 H 0.6644(13) 0.0444(3) -0.1997(7) 0.076(4) Uiso 1.000000 R
C42 C 0.3250(13) 0.1968(3) -0.0902(8) 0.067(3) Uani 1.000000 .
H42 H 0.3139(13) 0.1990(3) -0.1444(8) 0.080(4) Uiso 1.000000 R
C34 C 0.1778(11) 0.0042(3) -0.0909(7) 0.056(3) Uani 1.000000 .
H34 H 0.1573(11) -0.0128(3) -0.1249(7) 0.067(4) Uiso 1.000000 R
C78 C 0.0982(14) 0.2809(3) 0.1319(10) 0.081(4) Uani 1.000000 .
H78 H 0.1097(14) 0.2875(3) 0.0803(10) 0.097(5) Uiso 1.000000 R
C55 C 0.3863(11) 0.1785(3) 0.4028(7) 0.060(3) Uani 1.000000 .
H55 H 0.3796(11) 0.1594(3) 0.4309(7) 0.071(4) Uiso 1.000000 R
C77 C 0.0785(12) 0.2494(3) 0.1512(9) 0.067(4) Uani 1.000000 .
H77 H 0.0698(12) 0.2346(3) 0.1104(9) 0.080(4) Uiso 1.000000 R
C54 C 0.4138(13) 0.2066(4) 0.4414(7) 0.074(4) Uani 1.000000 .
H54 H 0.4210(13) 0.2068(4) 0.4959(7) 0.088(5) Uiso 1.000000 R
C6 C 0.7193(15) 0.0885(3) -0.2311(8) 0.076(4) Uani 1.000000 .
H6 H 0.7406(15) 0.0833(3) -0.2823(8) 0.091(5) Uiso 1.000000 R
C76 C 0.0704(11) 0.2380(3) 0.2276(8) 0.058(3) Uani 1.000000 .
C52 C 0.4614(15) 0.2640(4) 0.4394(9) 0.082(5) Uani 1.000000 .
H52 H 0.4736(15) 0.2638(4) 0.4937(9) 0.099(5) Uiso 1.000000 R
C80 C 0.0970(15) 0.2935(4) 0.2687(11) 0.086(5) Uani 1.000000 .
H80 H 0.1029(15) 0.3086(4) 0.3090(11) 0.103(6) Uiso 1.000000 R
C83 C 0.0824(11) 0.2196(4) 0.3810(8) 0.072(4) Uani 1.000000 .
H83 H 0.0893(11) 0.2134(4) 0.4335(8) 0.086(5) Uiso 1.000000 R
C51 C 0.4725(18) 0.2915(4) 0.4002(10) 0.102(6) Uani 1.000000 .
H51 H 0.4886(18) 0.3106(4) 0.4276(10) 0.122(7) Uiso 1.000000 R
C82 C 0.0887(12) 0.2512(3) 0.3636(9) 0.075(4) Uani 1.000000 .
H82 H 0.0957(12) 0.2664(3) 0.4036(9) 0.090(5) Uiso 1.000000 R
C79 C 0.1002(15) 0.3025(4) 0.1940(12) 0.090(5) Uani 1.000000 .
H79 H 0.1040(15) 0.3244(4) 0.1828(12) 0.108(6) Uiso 1.000000 R
O2 O 0.5692(7) 0.10735(18) 0.3093(4) 0.0513(19) Uani 1.000000 .
O7 O 0.3326(7) 0.0864(2) 0.3617(5) 0.064(2) Uani 1.000000 D
O8 O 0.1486(9) 0.1282(2) 0.4492(4) 0.067(2) Uani 1.000000 D
C28 C 0.6370(11) 0.1147(3) 0.3705(6) 0.050(3) Uani 1.000000 .
C19 C 0.7076(10) 0.1425(3) 0.3784(6) 0.044(3) Uani 1.000000 .
C18 C 0.7247(10) 0.1651(3) 0.3152(6) 0.048(3) Uani 1.000000 .
H18 H 0.7895(10) 0.1809(3) 0.3228(6) 0.057(3) Uiso 1.000000 R
C11 C 0.6741(10) 0.1412(3) 0.0317(6) 0.050(3) Uani 1.000000 .
H11 H 0.7286(10) 0.1539(3) 0.0009(6) 0.060(3) Uiso 1.000000 R
C26 C 0.7127(13) 0.0976(3) 0.4952(8) 0.065(3) Uani 1.000000 .
H26 H 0.7179(13) 0.0812(3) 0.5322(8) 0.078(4) Uiso 1.000000 R
C20 C 0.7702(10) 0.1498(3) 0.4523(6) 0.046(3) Uani 1.000000 .
C27 C 0.6488(12) 0.0923(3) 0.4291(7) 0.061(3) Uani 1.000000 .
H27 H 0.6091(12) 0.0723(3) 0.4213(7) 0.074(4) Uiso 1.000000 R
C25 C 0.7741(12) 0.1271(3) 0.5127(8) 0.060(3) Uani 1.000000 .
C22 C 0.8914(13) 0.1849(3) 0.5424(7) 0.067(3) Uani 1.000000 .
H22 H 0.9296(13) 0.2048(3) 0.5535(7) 0.080(4) Uiso 1.000000 R
C24 C 0.8371(13) 0.1337(3) 0.5826(7) 0.066(4) Uani 1.000000 .
H24 H 0.8396(13) 0.1179(3) 0.6214(7) 0.079(4) Uiso 1.000000 R
C21 C 0.8322(11) 0.1797(3) 0.4692(7) 0.059(3) Uani 1.000000 .
H21 H 0.8333(11) 0.1957(3) 0.4312(7) 0.071(4) Uiso 1.000000 R
C85 C 0.3335(14) 0.0560(3) 0.3965(8) 0.077(4) Uiso 1.000000 D
C23 C 0.8948(14) 0.1618(4) 0.5976(8) 0.076(4) Uani 1.000000 .
H23 H 0.9374(14) 0.1655(4) 0.6459(8) 0.092(5) Uiso 1.000000 R
C86 C 0.1359(17) 0.1070(4) 0.5132(9) 0.094(5) Uiso 1.000000 D
H85a H 0.4225(14) 0.0506(3) 0.4136(8) 0.116(6) Uiso 1.000000 R
H85b H 0.2766(14) 0.0560(3) 0.4408(8) 0.116(6) Uiso 1.000000 R
H85c H 0.3022(14) 0.0403(3) 0.3590(8) 0.116(6) Uiso 1.000000 R
H86a H 0.1444(17) 0.1189(4) 0.5614(9) 0.141(7) Uiso 1.000000 R
H86b H 0.0504(17) 0.0968(4) 0.5102(9) 0.141(7) Uiso 1.000000 R
H86c H 0.2044(17) 0.0910(4) 0.5118(9) 0.141(7) Uiso 1.000000 R
H8 H 0.7089(12) 0.1490(3) -0.1162(7) 0.073(4) Uiso 1.000000 R
H7 H 0.7629(13) 0.1355(3) -0.2387(7) 0.077(4) Uiso 1.000000 R
H7a H 0.4127(8) 0.0914(14) 0.351(5) 0.096(3) Uiso 1.000000 DR
H8a H 0.132(11) 0.1472(5) 0.4654(12) 0.101(4) Uiso 1.000000 DR


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
Nd2 O3 2.512(7) . ?
Nd2 O4 2.456(7) . ?
Nd2 O5 2.288(8) . ?
Nd2 O6 2.322(9) . ?
Nd2 N6 2.629(7) . ?
Nd2 N5 2.617(8) . ?
Nd2 O7 2.590(8) . ?
Nd2 O8 2.602(7) . ?
Nd1 O3 2.462(6) . ?
Nd1 O1 2.324(8) . ?
Nd1 O4 2.445(7) . ?
Nd1 N1 2.595(8) . ?
Nd1 C56 3.251(11) . ?
Nd1 N4 2.642(8) . ?
Nd1 N2 2.598(7) . ?
Nd1 N3 2.601(8) . ?
Nd1 O2 2.402(7) . ?
O3 C29 1.310(12) . ?
O1 C1 1.309(13) . ?
O4 C56 1.310(12) . ?
C73 N6 1.394(12) . ?
C73 C68 1.401(14) . ?
C73 C72 1.419(15) . ?
N1 C12 1.468(14) . ?
N1 C11 1.279(13) . ?
O5 C57 1.312(14) . ?
O6 C84 1.310(15) . ?
C1 C10 1.394(16) . ?
C1 C2 1.435(17) . ?
N6 C74 1.295(14) . ?
C68 N5 1.428(13) . ?
C68 C69 1.391(14) . ?
C56 C47 1.368(16) . ?
C56 C55 1.423(16) . ?
N5 C67 1.319(13) . ?
C29 C38 1.415(15) . ?
C29 C30 1.419(15) . ?
N4 C46 1.301(14) . ?
N4 C45 1.421(14) . ?
N2 C17 1.408(13) . ?
N2 C18 1.285(13) . ?
C39 N3 1.275(14) . ?
C39 C38 1.465(16) . ?
C17 C16 1.387(16) . ?
C17 C12 1.436(15) . ?
N3 C40 1.432(13) . ?
C46 C47 1.446(15) . ?
C41 C40 1.366(15) . ?
C41 C42 1.417(17) . ?
C45 C40 1.423(15) . ?
C45 C44 1.393(15) . ?
C47 C48 1.456(15) . ?
C57 C58 1.448(15) . ?
C57 C66 1.401(16) . ?
C67 C66 1.438(15) . ?
C16 C15 1.398(16) . ?
C31 C32 1.436(16) . ?
C31 C30 1.373(15) . ?
C32 C33 1.394(16) . ?
C32 C37 1.417(16) . ?
C3 C4 1.415(17) . ?
C3 C2 1.357(16) . ?
C58 C59 1.338(16) . ?
C43 C44 1.366(17) . ?
C43 C42 1.394(18) . ?
C10 C9 1.459(15) . ?
C10 C11 1.450(17) . ?
C66 C65 1.470(15) . ?
C33 C34 1.373(17) . ?
C64 C63 1.375(16) . ?
C64 C65 1.422(15) . ?
C69 C70 1.376(14) . ?
C4 C9 1.417(17) . ?
C4 C5 1.420(16) . ?
C13 C12 1.370(15) . ?
C13 C14 1.359(17) . ?
C49 C50 1.387(17) . ?
C49 C48 1.409(17) . ?
C53 C48 1.400(17) . ?
C53 C54 1.425(19) . ?
C53 C52 1.438(18) . ?
C74 C75 1.452(16) . ?
C35 C36 1.385(15) . ?
C35 C34 1.399(16) . ?
C60 C65 1.426(15) . ?
C60 C59 1.436(17) . ?
C60 C61 1.417(16) . ?
C70 C71 1.392(15) . ?
C63 C62 1.385(17) . ?
C36 C37 1.425(16) . ?
C9 C8 1.411(17) . ?
C50 C51 1.39(2) . ?
C81 C76 1.397(17) . ?
C81 C80 1.42(2) . ?
C81 C82 1.43(2) . ?
C38 C37 1.455(15) . ?
C62 C61 1.361(18) . ?
C71 C72 1.383(15) . ?
C7 C8 1.356(17) . ?
C7 C6 1.404(18) . ?
C15 C14 1.402(18) . ?
C84 C75 1.391(16) . ?
C84 C83 1.440(17) . ?
C75 C76 1.455(16) . ?
C5 C6 1.384(18) . ?
C78 C77 1.392(18) . ?
C78 C79 1.42(2) . ?
C55 C54 1.394(18) . ?
C77 C76 1.420(19) . ?
C52 C51 1.36(2) . ?
C80 C79 1.36(2) . ?
C83 C82 1.38(2) . ?
O2 C28 1.296(13) . ?
O7 C85 1.425(15) . ?
O8 C86 1.438(17) . ?
C28 C19 1.389(16) . ?
C28 C27 1.397(16) . ?
C19 C18 1.472(15) . ?
C19 C20 1.455(15) . ?
C26 C27 1.327(17) . ?
C26 C25 1.430(18) . ?
C20 C25 1.424(16) . ?
C20 C21 1.444(16) . ?
C25 C24 1.391(17) . ?
C22 C21 1.413(16) . ?
C22 C23 1.372(18) . ?
C24 C23 1.353(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Nd2 O3 70.4(2) . . ?
O5 Nd2 O3 109.7(3) . . ?
O5 Nd2 O4 148.9(2) . . ?
O6 Nd2 O3 138.0(3) . . ?
O6 Nd2 O4 79.4(3) . . ?
O6 Nd2 O5 111.3(3) . . ?
N6 Nd2 O3 80.7(3) . . ?
N6 Nd2 O4 85.2(3) . . ?
N6 Nd2 O5 125.9(3) . . ?
N6 Nd2 O6 68.0(3) . . ?
N5 Nd2 O3 80.6(2) . . ?
N5 Nd2 O4 139.4(3) . . ?
N5 Nd2 O5 67.5(3) . . ?
N5 Nd2 O6 106.7(3) . . ?
N5 Nd2 N6 62.1(3) . . ?
O7 Nd2 O3 72.4(2) . . ?
O7 Nd2 O4 74.0(2) . . ?
O7 Nd2 O5 76.5(3) . . ?
O7 Nd2 O6 126.5(3) . . ?
O7 Nd2 N6 150.2(3) . . ?
O7 Nd2 N5 123.7(3) . . ?
O8 Nd2 O3 142.0(3) . . ?
O8 Nd2 O4 88.9(3) . . ?
O8 Nd2 O5 72.4(3) . . ?
O8 Nd2 O6 62.4(3) . . ?
O8 Nd2 N6 130.3(3) . . ?
O8 Nd2 N5 130.2(3) . . ?
O8 Nd2 O7 71.4(3) . . ?
O1 Nd1 O3 88.5(3) . . ?
O4 Nd1 O3 71.4(2) . . ?
O4 Nd1 O1 155.5(2) . . ?
N1 Nd1 O3 139.3(2) . . ?
N1 Nd1 O1 68.4(3) . . ?
N1 Nd1 O4 136.0(3) . . ?
C56 Nd1 O3 92.3(2) . . ?
C56 Nd1 O1 168.8(3) . . ?
C56 Nd1 O4 21.1(2) . . ?
C56 Nd1 N1 116.8(3) . . ?
N4 Nd1 O3 100.0(3) . . ?
N4 Nd1 O1 130.6(3) . . ?
N4 Nd1 O4 68.6(3) . . ?
N4 Nd1 N1 74.2(3) . . ?
N4 Nd1 C56 60.2(3) . . ?
N2 Nd1 O3 156.6(2) . . ?
N2 Nd1 O1 108.3(3) . . ?
N2 Nd1 O4 87.9(2) . . ?
N2 Nd1 N1 63.8(3) . . ?
N2 Nd1 C56 68.0(3) . . ?
N2 Nd1 N4 81.6(3) . . ?
N3 Nd1 O3 68.0(2) . . ?
N3 Nd1 O1 78.3(3) . . ?
N3 Nd1 O4 105.6(3) . . ?
N3 Nd1 N1 74.5(3) . . ?
N3 Nd1 C56 112.4(3) . . ?
N3 Nd1 N4 61.1(3) . . ?
N3 Nd1 N2 130.3(3) . . ?
O2 Nd1 O3 95.5(2) . . ?
O2 Nd1 O1 89.6(3) . . ?
O2 Nd1 O4 78.9(3) . . ?
O2 Nd1 N1 116.4(3) . . ?
O2 Nd1 C56 79.2(3) . . ?
O2 Nd1 N4 136.8(3) . . ?
O2 Nd1 N2 69.1(3) . . ?
O2 Nd1 N3 159.5(3) . . ?
Nd1 O3 Nd2 107.7(3) . . ?
C29 O3 Nd2 131.3(6) . . ?
C29 O3 Nd1 121.0(6) . . ?
C1 O1 Nd1 133.7(7) . . ?
Nd1 O4 Nd2 110.0(3) . . ?
C56 O4 Nd2 133.2(6) . . ?
C56 O4 Nd1 116.6(6) . . ?
C68 C73 N6 118.1(9) . . ?
C72 C73 N6 122.2(9) . . ?
C72 C73 C68 119.1(9) . . ?
C12 N1 Nd1 110.4(6) . . ?
C11 N1 Nd1 129.1(8) . . ?
C11 N1 C12 119.8(9) . . ?
C57 O5 Nd2 148.0(7) . . ?
C84 O6 Nd2 136.0(7) . . ?
C10 C1 O1 123.0(11) . . ?
C2 C1 O1 117.0(10) . . ?
C2 C1 C10 120.0(11) . . ?
C73 N6 Nd2 113.1(6) . . ?
C74 N6 Nd2 128.6(7) . . ?
C74 N6 C73 118.3(9) . . ?
N5 C68 C73 116.9(9) . . ?
C69 C68 C73 120.3(9) . . ?
C69 C68 N5 122.7(9) . . ?
O4 C56 Nd1 42.2(5) . . ?
C47 C56 Nd1 97.6(7) . . ?
C47 C56 O4 123.3(10) . . ?
C55 C56 Nd1 130.2(8) . . ?
C55 C56 O4 116.5(11) . . ?
C55 C56 C47 120.1(10) . . ?
C68 N5 Nd2 112.4(6) . . ?
C67 N5 Nd2 131.9(7) . . ?
C67 N5 C68 115.7(8) . . ?
C38 C29 O3 122.6(10) . . ?
C30 C29 O3 119.1(10) . . ?
C30 C29 C38 118.0(10) . . ?
C46 N4 Nd1 122.3(7) . . ?
C45 N4 Nd1 118.2(7) . . ?
C45 N4 C46 119.4(9) . . ?
C17 N2 Nd1 110.7(6) . . ?
C18 N2 Nd1 132.5(7) . . ?
C18 N2 C17 116.7(8) . . ?
C38 C39 N3 124.5(9) . . ?
C16 C17 N2 124.6(10) . . ?
C12 C17 N2 118.5(9) . . ?
C12 C17 C16 116.8(10) . . ?
C39 N3 Nd1 125.1(7) . . ?
C40 N3 Nd1 118.6(6) . . ?
C40 N3 C39 116.2(8) . . ?
C47 C46 N4 124.8(10) . . ?
C42 C41 C40 121.9(11) . . ?
C40 C45 N4 116.2(9) . . ?
C44 C45 N4 125.2(10) . . ?
C44 C45 C40 118.6(10) . . ?
C46 C47 C56 123.0(10) . . ?
C48 C47 C56 121.1(10) . . ?
C48 C47 C46 115.7(10) . . ?
C58 C57 O5 118.3(10) . . ?
C66 C57 O5 122.1(10) . . ?
C66 C57 C58 119.6(11) . . ?
C66 C67 N5 125.8(9) . . ?
C15 C16 C17 122.6(12) . . ?
C30 C31 C32 122.4(10) . . ?
C33 C32 C31 123.2(11) . . ?
C37 C32 C31 116.9(10) . . ?
C37 C32 C33 119.9(11) . . ?
C2 C3 C4 120.5(11) . . ?
C59 C58 C57 120.8(11) . . ?
C42 C43 C44 120.9(12) . . ?
C9 C10 C1 120.6(11) . . ?
C11 C10 C1 122.5(10) . . ?
C11 C10 C9 116.2(10) . . ?
C67 C66 C57 122.7(10) . . ?
C65 C66 C57 119.4(10) . . ?
C65 C66 C67 117.7(10) . . ?
C41 C40 N3 125.6(10) . . ?
C45 C40 N3 115.4(9) . . ?
C45 C40 C41 119.1(10) . . ?
C34 C33 C32 121.5(11) . . ?
C65 C64 C63 120.5(11) . . ?
C70 C69 C68 120.3(10) . . ?
C9 C4 C3 121.9(11) . . ?
C5 C4 C3 118.3(11) . . ?
C5 C4 C9 119.7(12) . . ?
C14 C13 C12 121.3(12) . . ?
C48 C49 C50 123.0(12) . . ?
C54 C53 C48 120.1(12) . . ?
C52 C53 C48 119.7(13) . . ?
C52 C53 C54 120.2(13) . . ?
C75 C74 N6 126.1(10) . . ?
C43 C44 C45 121.5(11) . . ?
C34 C35 C36 119.5(11) . . ?
C59 C60 C65 118.4(10) . . ?
C61 C60 C65 120.2(11) . . ?
C61 C60 C59 121.4(11) . . ?
C71 C70 C69 119.8(10) . . ?
C62 C63 C64 122.4(11) . . ?
C37 C36 C35 121.5(11) . . ?
C4 C9 C10 116.6(11) . . ?
C8 C9 C10 125.3(11) . . ?
C8 C9 C4 118.2(11) . . ?
C17 C12 N1 115.6(9) . . ?
C13 C12 N1 123.7(10) . . ?
C13 C12 C17 120.5(11) . . ?
C51 C50 C49 119.0(14) . . ?
C80 C81 C76 122.8(14) . . ?
C82 C81 C76 118.9(12) . . ?
C82 C81 C80 118.3(13) . . ?
C39 C38 C29 122.2(9) . . ?
C37 C38 C29 120.3(10) . . ?
C37 C38 C39 116.3(9) . . ?
C61 C62 C63 118.9(12) . . ?
C72 C71 C70 121.3(10) . . ?
C3 C2 C1 120.4(12) . . ?
C6 C7 C8 121.0(13) . . ?
C14 C15 C16 118.1(11) . . ?
C49 C48 C47 124.7(11) . . ?
C53 C48 C47 118.3(11) . . ?
C53 C48 C49 117.0(11) . . ?
C7 C8 C9 121.4(12) . . ?
C64 C65 C66 124.0(10) . . ?
C60 C65 C66 119.1(10) . . ?
C60 C65 C64 116.8(10) . . ?
C75 C84 O6 123.4(10) . . ?
C83 C84 O6 119.4(12) . . ?
C83 C84 C75 117.3(12) . . ?
C15 C14 C13 120.7(12) . . ?
C60 C59 C58 122.5(11) . . ?
C31 C30 C29 121.8(11) . . ?
C71 C72 C73 118.9(10) . . ?
C36 C37 C32 117.2(10) . . ?
C38 C37 C32 120.6(10) . . ?
C38 C37 C36 122.0(10) . . ?
C84 C75 C74 121.4(10) . . ?
C76 C75 C74 118.5(11) . . ?
C76 C75 C84 120.0(11) . . ?
C62 C61 C60 121.1(12) . . ?
C6 C5 C4 120.0(12) . . ?
C43 C42 C41 117.7(12) . . ?
C35 C34 C33 120.0(11) . . ?
C79 C78 C77 115.9(15) . . ?
C54 C55 C56 119.9(13) . . ?
C76 C77 C78 124.4(14) . . ?
C55 C54 C53 120.4(12) . . ?
C5 C6 C7 119.7(12) . . ?
C75 C76 C81 120.9(12) . . ?
C77 C76 C81 115.2(12) . . ?
C77 C76 C75 123.8(11) . . ?
C51 C52 C53 120.7(14) . . ?
C79 C80 C81 118.3(14) . . ?
C82 C83 C84 123.3(14) . . ?
C52 C51 C50 120.6(13) . . ?
C83 C82 C81 119.5(13) . . ?
C80 C79 C78 123.1(15) . . ?
C28 O2 Nd1 141.7(7) . . ?
C85 O7 Nd2 129.6(7) . . ?
C86 O8 Nd2 131.3(8) . . ?
C19 C28 O2 123.7(10) . . ?
C27 C28 O2 118.0(11) . . ?
C27 C28 C19 118.1(10) . . ?
C18 C19 C28 123.5(10) . . ?
C20 C19 C28 119.0(10) . . ?
C20 C19 C18 117.5(10) . . ?
C19 C18 N2 126.3(10) . . ?
C10 C11 N1 124.6(10) . . ?
C25 C26 C27 122.5(12) . . ?
C25 C20 C19 120.7(11) . . ?
C21 C20 C19 123.2(10) . . ?
C21 C20 C25 116.0(10) . . ?
C26 C27 C28 123.3(13) . . ?
C20 C25 C26 115.5(11) . . ?
C24 C25 C26 123.7(12) . . ?
C24 C25 C20 120.8(12) . . ?
C23 C22 C21 121.4(13) . . ?
C23 C24 C25 122.5(13) . . ?
C22 C21 C20 119.9(12) . . ?
C24 C23 C22 119.4(12) . . ?

_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 -0.122 0.000 0.500 685.2 209.3 5DCM
2 -0.129 0.500 0.000 685.2 209.3 5DCM


_olex2_exptl_crystal_mounting_method 
'a suitable crystal was mounted on a glass fiber using paratone-n oil'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
Nd2 H7a 1 3.1237 0.0100 0.0030
Nd2 H8a 1 3.1224 0.0200 0.0138
O7 H7a 1 0.8700 0.0100 -0.0049
O8 H8a 1 0.8700 0.0100 -0.0034
C85 H7a 1 1.8956 0.0100 0.0030
C86 H8a 1 1.9134 0.0200 0.0170

# start Validation Reply Form
_vrf_THETM01_Nd2L3_final         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: A full data set was collected, but the high angle data was 
dominated by noise with a low I/sigma.
;
_vrf_PLAT027_Nd2L3_final         
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      22.79 Degree
RESPONSE: A full data set was collected, but the high angle data was 
dominated by noise with a low I/sigma. 
;
_vrf_PLAT201_Nd2L3_final         
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          2 Report
RESPONSE: Attempts to model the disorder of the coordinating methanol were
made, but did not reach convergence.  
;


# end Validation Reply Form
_refine_special_details          ', Olex solvent mask'
####################################################################### 
# 
# 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_Lu2L3_final
_database_code_depnum_ccdc_archive 'CCDC 1555720'
_audit_update_record             
;
2017-06-13 deposited with the CCDC.
2017-12-20 downloaded from the CCDC.
;
_audit_creation_date             2017-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_chemical_formula_moiety         'C85 H58 Lu2 N6 O7'
_chemical_formula_sum            'C85 H58 Lu2 N6 O7'
_chemical_formula_weight         1625.38
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
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'
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'
Lu -0.31141 6.23834 28.94760 15.22080 15.10000 3.71601 1.90182 9.98519 0.26103
84.32980 7.9762802124
'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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   17.3981(17)
_cell_length_b                   20.4310(19)
_cell_length_c                   20.6803(19)
_cell_angle_alpha                90
_cell_angle_beta                 96.1767(13)
_cell_angle_gamma                90
_cell_volume                     7308.4(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9737
_cell_measurement_temperature    180.65
_cell_measurement_theta_max      27.111
_cell_measurement_theta_min      2.217
_exptl_absorpt_coefficient_mu    2.745
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.4928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.1479 before and 0.0746 after correction. The Ratio of minimum to maximum transmission is 0.6608. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.4771
_exptl_crystal_description       block
_exptl_crystal_F_000             3230.8225
_exptl_crystal_recrystallization_method 'slow evaporation of DCM and methanol'
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            80420
_diffrn_reflns_theta_full        27.1033
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.18
_diffrn_ambient_temperature      180.65
_diffrn_measured_fraction_theta_full 0.9955
_diffrn_measured_fraction_theta_max 0.9955
_diffrn_measurement_device_type  'Bruker APEX 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              22
_reflns_limit_h_min              -22
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                13140
_reflns_number_total             16055
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         8.7785
_refine_diff_density_min         -2.8581
_refine_diff_density_rms         0.3382
_refine_ls_d_res_high            0.7800
_refine_ls_d_res_low             17.2971
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.9867
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    113
_refine_ls_number_parameters     899
_refine_ls_number_reflns         16055
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1622
_refine_ls_R_factor_gt           0.1491
_refine_ls_restrained_S_all      1.9865
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4186
_refine_ls_wR_factor_ref         0.4465
_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. Restrained distances
 O7-H7
 0.87 with sigma of 0.01
 C85-H7
 1.86646 with sigma of 0.02
 Lu2-H7
 2.915017 with sigma of 0.02
3. Others
 Fixed Uiso: C85(0.06)
4.a Me refined with riding coordinates:
 C85(H85a,H85b,H85c)
4.b Aromatic/amide H refined with riding coordinates:
 C39(H39), C30(H30), C11(H11), C54(H54), C55(H55), C34(H34), C41(H41), C7(H7a),
  C77(H77), C44(H44), C69(H69), C78(H78), C74(H74), C31(H31), C36(H36),
 C46(H46), C70(H70), C21(H21), C72(H72), C24(H24), C67(H67), C13(H13), C82(H82),
  C3(H3), C83(H83), C18(H18), C5(H5), C26(H26), C16(H16), C43(H43), C35(H35),
 C2(H2), C27(H27), C59(H59), C33(H33), C42(H42), C71(H71), C58(H58), C64(H64),
 C80(H80), C6(H6), C15(H15), C61(H61), C63(H63), C23(H23), C22(H22), C14(H14),
 C8(H8), C52(H52), C49(H49), C50(H50), C79(H79), C51(H51), C62(H62)
;
_atom_sites_solution_primary     direct
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
Lu1 Lu 0.22710(3) 0.44402(3) 0.24825(2) 0.0559(3) Uani 1.000000 .
Lu2 Lu 0.20823(3) 0.60109(3) 0.15240(2) 0.0599(3) Uani 1.000000 D
O4 O 0.1448(5) 0.5289(5) 0.2130(4) 0.0534(18) Uani 1.000000 .
O1 O 0.3093(5) 0.3751(5) 0.2093(4) 0.061(2) Uani 1.000000 .
O5 O 0.2723(5) 0.6371(6) 0.0737(4) 0.072(3) Uani 1.000000 .
O3 O 0.2839(5) 0.5120(4) 0.1781(4) 0.058(2) Uani 1.000000 .
N3 N 0.3385(6) 0.5010(5) 0.3086(5) 0.054(2) Uani 1.000000 .
O2 O 0.1497(5) 0.4048(5) 0.1650(4) 0.067(2) Uani 1.000000 .
N1 N 0.2725(7) 0.3757(5) 0.3371(5) 0.056(2) Uani 1.000000 .
C40 C 0.3363(8) 0.5117(6) 0.3747(7) 0.062(3) Uani 1.000000 .
N4 N 0.1987(6) 0.5128(5) 0.3402(5) 0.057(2) Uani 1.000000 .
C39 C 0.4035(7) 0.5158(7) 0.2828(6) 0.058(3) Uani 1.000000 .
H39 H 0.4437(7) 0.5354(7) 0.3110(6) 0.070(3) Uiso 1.000000 R
C38 C 0.4188(8) 0.5050(7) 0.2163(6) 0.061(3) Uani 1.000000 .
N5 N 0.3181(6) 0.6558(5) 0.2069(5) 0.055(2) Uani 1.000000 .
C45 C 0.2591(8) 0.5205(6) 0.3904(6) 0.057(3) Uani 1.000000 .
C68 C 0.3177(9) 0.6684(7) 0.2748(7) 0.066(3) Uani 1.000000 .
C32 C 0.5116(9) 0.4920(8) 0.1363(8) 0.071(4) Uani 1.000000 .
C29 C 0.3589(7) 0.5033(6) 0.1660(6) 0.057(3) Uani 1.000000 .
N2 N 0.1289(6) 0.3873(5) 0.2965(5) 0.055(2) Uani 1.000000 .
C47 C 0.0635(6) 0.5350(6) 0.2996(7) 0.054(3) Uani 1.000000 .
C53 C -0.0763(8) 0.5373(7) 0.2714(7) 0.062(3) Uani 1.000000 .
C10 C 0.4010(7) 0.3487(7) 0.3013(6) 0.060(3) Uani 1.000000 .
C30 C 0.3750(8) 0.4943(7) 0.1024(6) 0.065(3) Uani 1.000000 .
H30 H 0.3341(8) 0.4906(7) 0.0683(6) 0.078(4) Uiso 1.000000 R
C1 C 0.3784(7) 0.3574(7) 0.2347(7) 0.062(3) Uani 1.000000 .
O7 O 0.1549(6) 0.5207(5) 0.0776(4) 0.066(2) Uani 1.000000 D
H7 H 0.137(7) 0.484(3) 0.0928(13) 0.098(3) Uiso 1.000000 DR
C11 C 0.3428(7) 0.3482(7) 0.3456(6) 0.060(3) Uani 1.000000 .
H11 H 0.3556(7) 0.3258(7) 0.3856(6) 0.072(3) Uiso 1.000000 R
C4 C 0.5350(7) 0.3303(7) 0.2786(7) 0.064(3) Uani 1.000000 .
C54 C -0.0628(7) 0.5413(8) 0.2061(8) 0.070(4) Uani 1.000000 .
H54 H -0.1054(7) 0.5476(8) 0.1739(8) 0.084(4) Uiso 1.000000 R
C60 C 0.5024(10) 0.6598(10) 0.0401(8) 0.084(4) Uani 1.000000 .
C55 C 0.0090(7) 0.5365(6) 0.1872(7) 0.058(3) Uani 1.000000 .
H55 H 0.0156(7) 0.5344(6) 0.1423(7) 0.069(3) Uiso 1.000000 R
C34 C 0.6522(10) 0.4838(9) 0.1695(10) 0.093(6) Uani 1.000000 .
H34 H 0.7030(10) 0.4771(9) 0.1579(10) 0.112(7) Uiso 1.000000 R
C73 C 0.2374(8) 0.6765(5) 0.2909(5) 0.053(3) Uani 1.000000 .
C65 C 0.4825(8) 0.6634(6) 0.1038(8) 0.068(3) Uani 1.000000 .
O6 O 0.1107(6) 0.6610(6) 0.1132(5) 0.079(3) Uani 1.000000 .
C41 C 0.3984(11) 0.5137(9) 0.4218(7) 0.082(5) Uani 1.000000 .
H41 H 0.4493(11) 0.5089(9) 0.4099(7) 0.098(6) Uiso 1.000000 R
C19 C 0.0291(8) 0.3787(7) 0.2058(7) 0.064(3) Uani 1.000000 .
C7 C 0.5842(9) 0.3305(8) 0.4105(8) 0.074(4) Uani 1.000000 .
H7a H 0.6021(9) 0.3295(8) 0.4555(8) 0.088(5) Uiso 1.000000 R
C77 C -0.0406(10) 0.7067(7) 0.2947(9) 0.076(4) Uani 1.000000 .
H77 H 0.0017(10) 0.6976(7) 0.3264(9) 0.091(5) Uiso 1.000000 R
C81 C -0.0977(9) 0.7085(8) 0.1834(7) 0.071(3) Uani 1.000000 .
C44 C 0.2503(10) 0.5309(7) 0.4580(7) 0.069(3) Uani 1.000000 .
H44 H 0.1996(10) 0.5359(7) 0.4703(7) 0.083(4) Uiso 1.000000 R
C69 C 0.3796(9) 0.6738(7) 0.3192(7) 0.067(3) Uani 1.000000 .
H69 H 0.4300(9) 0.6668(7) 0.3069(7) 0.080(4) Uiso 1.000000 R
C78 C -0.1114(12) 0.7228(7) 0.3141(9) 0.084(5) Uani 1.000000 .
H78 H -0.1149(12) 0.7303(7) 0.3590(9) 0.101(6) Uiso 1.000000 R
C37 C 0.4996(7) 0.5018(6) 0.2040(7) 0.059(3) Uani 1.000000 .
N6 N 0.1788(6) 0.6676(5) 0.2407(5) 0.056(2) Uani 1.000000 .
C74 C 0.1125(7) 0.6932(7) 0.2474(6) 0.061(3) Uani 1.000000 .
H74 H 0.1095(7) 0.7171(7) 0.2865(6) 0.073(3) Uiso 1.000000 R
C57 C 0.3418(7) 0.6443(7) 0.0653(6) 0.060(3) Uani 1.000000 .
C31 C 0.4518(9) 0.4907(9) 0.0889(8) 0.077(4) Uani 1.000000 .
H31 H 0.4624(9) 0.4872(9) 0.0449(8) 0.093(5) Uiso 1.000000 R
C25 C -0.0861(8) 0.3624(8) 0.1219(7) 0.067(3) Uani 1.000000 .
C36 C 0.5642(7) 0.4999(8) 0.2521(9) 0.074(4) Uani 1.000000 .
H36 H 0.5565(7) 0.5053(8) 0.2966(9) 0.089(5) Uiso 1.000000 R
C46 C 0.1328(8) 0.5363(7) 0.3483(5) 0.059(3) Uani 1.000000 .
H46 H 0.1274(8) 0.5564(7) 0.3890(5) 0.071(3) Uiso 1.000000 R
C76 C -0.0306(9) 0.7037(8) 0.2290(9) 0.078(4) Uani 1.000000 .
C17 C 0.1435(8) 0.3733(7) 0.3645(6) 0.063(3) Uani 1.000000 .
C70 C 0.3700(9) 0.6897(7) 0.3830(8) 0.072(4) Uani 1.000000 .
H70 H 0.4134(9) 0.6985(7) 0.4138(8) 0.086(4) Uiso 1.000000 R
C21 C -0.1072(10) 0.3669(7) 0.2351(7) 0.074(4) Uani 1.000000 .
H21 H -0.0889(10) 0.3742(7) 0.2795(7) 0.089(5) Uiso 1.000000 R
C66 C 0.4030(10) 0.6568(8) 0.1181(7) 0.072(4) Uani 1.000000 .
C72 C 0.2313(10) 0.6880(6) 0.3574(8) 0.071(4) Uani 1.000000 .
H72 H 0.1811(10) 0.6929(6) 0.3708(8) 0.085(4) Uiso 1.000000 R
C24 C -0.1665(9) 0.3571(9) 0.1050(6) 0.077(4) Uani 1.000000 .
H24 H -0.1871(9) 0.3586(9) 0.0605(6) 0.092(5) Uiso 1.000000 R
C67 C 0.3843(8) 0.6673(7) 0.1830(6) 0.063(3) Uani 1.000000 .
H67 H 0.4246(8) 0.6848(7) 0.2126(6) 0.076(4) Uiso 1.000000 R
C56 C 0.0776(7) 0.5346(6) 0.2364(7) 0.058(3) Uani 1.000000 .
C9 C 0.4792(9) 0.3367(8) 0.3256(7) 0.071(4) Uani 1.000000 .
C20 C -0.0540(9) 0.3666(7) 0.1875(8) 0.070(3) Uani 1.000000 .
C75 C 0.0424(7) 0.6906(8) 0.2039(7) 0.064(3) Uani 1.000000 .
C13 C 0.2468(7) 0.3538(8) 0.4520(7) 0.072(4) Uani 1.000000 .
H13 H 0.2995(7) 0.3455(8) 0.4669(7) 0.086(5) Uiso 1.000000 R
C48 C -0.0115(8) 0.5353(6) 0.3182(7) 0.064(3) Uani 1.000000 .
C82 C -0.0888(8) 0.7037(7) 0.1170(8) 0.067(3) Uani 1.000000 .
H82 H -0.1327(8) 0.7112(7) 0.0865(8) 0.080(4) Uiso 1.000000 R
C3 C 0.5104(9) 0.3325(7) 0.2129(8) 0.073(4) Uani 1.000000 .
H3 H 0.5466(9) 0.3242(7) 0.1826(8) 0.087(5) Uiso 1.000000 R
C83 C -0.0224(10) 0.6892(9) 0.0948(8) 0.081(4) Uani 1.000000 .
H83 H -0.0202(10) 0.6845(9) 0.0494(8) 0.097(5) Uiso 1.000000 R
C12 C 0.2236(9) 0.3667(7) 0.3849(7) 0.067(3) Uani 1.000000 .
C18 C 0.0611(8) 0.3700(7) 0.2712(6) 0.062(3) Uani 1.000000 .
H18 H 0.0291(8) 0.3492(7) 0.2994(6) 0.075(3) Uiso 1.000000 R
C5 C 0.6161(9) 0.3232(7) 0.3009(9) 0.077(4) Uani 1.000000 .
H5 H 0.6531(9) 0.3161(7) 0.2710(9) 0.092(5) Uiso 1.000000 R
C26 C -0.0340(11) 0.3664(9) 0.0756(9) 0.086(5) Uani 1.000000 .
H26 H -0.0536(11) 0.3580(9) 0.0317(9) 0.103(5) Uiso 1.000000 R
C16 C 0.0891(9) 0.3733(8) 0.4080(8) 0.071(4) Uani 1.000000 .
H16 H 0.0361(9) 0.3810(8) 0.3937(8) 0.085(4) Uiso 1.000000 R
C43 C 0.3095(12) 0.5337(10) 0.5039(7) 0.087(5) Uani 1.000000 .
H43 H 0.3007(12) 0.5429(10) 0.5475(7) 0.105(6) Uiso 1.000000 R
C35 C 0.6379(10) 0.4903(9) 0.2355(9) 0.086(5) Uani 1.000000 .
H35 H 0.6799(10) 0.4881(9) 0.2688(9) 0.104(6) Uiso 1.000000 R
C2 C 0.4361(8) 0.3463(7) 0.1903(7) 0.067(3) Uani 1.000000 .
H2 H 0.4217(8) 0.3487(7) 0.1447(7) 0.080(4) Uiso 1.000000 R
C84 C 0.0477(8) 0.6805(7) 0.1398(7) 0.070(4) Uani 1.000000 .
C27 C 0.0425(8) 0.3812(9) 0.0875(7) 0.078(4) Uani 1.000000 .
H27 H 0.0737(8) 0.3860(9) 0.0528(7) 0.094(5) Uiso 1.000000 R
C59 C 0.4380(11) 0.6535(11) -0.0128(9) 0.094(6) Uani 1.000000 .
H59 H 0.4486(11) 0.6559(11) -0.0569(9) 0.113(7) Uiso 1.000000 R
C33 C 0.5901(9) 0.4876(9) 0.1233(8) 0.080(4) Uani 1.000000 .
H33 H 0.6001(9) 0.4874(9) 0.0790(8) 0.097(5) Uiso 1.000000 R
C42 C 0.3868(10) 0.5231(9) 0.4882(7) 0.077(4) Uani 1.000000 .
H42 H 0.4292(10) 0.5223(9) 0.5213(7) 0.093(5) Uiso 1.000000 R
C71 C 0.2910(11) 0.6924(9) 0.4018(7) 0.080(4) Uani 1.000000 .
H71 H 0.2830(11) 0.6975(9) 0.4463(7) 0.096(5) Uiso 1.000000 R
C28 C 0.0753(8) 0.3896(7) 0.1557(6) 0.061(3) Uani 1.000000 .
C58 C 0.3645(9) 0.6444(9) 0.0007(8) 0.078(4) Uani 1.000000 .
H58 H 0.3256(9) 0.6376(9) -0.0345(8) 0.094(5) Uiso 1.000000 R
C64 C 0.5438(9) 0.6667(9) 0.1533(8) 0.078(4) Uani 1.000000 .
H64 H 0.5343(9) 0.6704(9) 0.1975(8) 0.094(5) Uiso 1.000000 R
C80 C -0.1730(9) 0.7196(11) 0.2062(10) 0.095(6) Uani 1.000000 .
H80 H -0.2178(9) 0.7202(11) 0.1755(10) 0.114(7) Uiso 1.000000 R
C6 C 0.6375(9) 0.3269(10) 0.3650(8) 0.089(5) Uani 1.000000 .
H6 H 0.6911(9) 0.3270(10) 0.3799(8) 0.107(6) Uiso 1.000000 R
C15 C 0.1131(10) 0.3615(8) 0.4739(8) 0.078(4) Uani 1.000000 .
H15 H 0.0762(10) 0.3590(8) 0.5045(8) 0.094(5) Uiso 1.000000 R
C61 C 0.5770(14) 0.6660(9) 0.0271(9) 0.100(6) Uani 1.000000 .
H61 H 0.5877(14) 0.6684(9) -0.0169(9) 0.120(8) Uiso 1.000000 R
C63 C 0.6190(10) 0.6645(12) 0.1364(10) 0.101(6) Uani 1.000000 .
H63 H 0.6604(10) 0.6597(12) 0.1700(10) 0.122(7) Uiso 1.000000 R
C23 C -0.2163(9) 0.3498(8) 0.1537(9) 0.079(4) Uani 1.000000 .
H23 H -0.2697(9) 0.3404(8) 0.1432(9) 0.094(5) Uiso 1.000000 R
C22 C -0.1846(9) 0.3568(8) 0.2177(8) 0.078(4) Uani 1.000000 .
H22 H -0.2180(9) 0.3545(8) 0.2510(8) 0.093(5) Uiso 1.000000 R
C14 C 0.1916(11) 0.3536(10) 0.4942(8) 0.088(5) Uani 1.000000 .
H14 H 0.2073(11) 0.3479(10) 0.5393(8) 0.106(6) Uiso 1.000000 R
C8 C 0.5074(10) 0.3355(9) 0.3919(7) 0.080(4) Uani 1.000000 .
H8 H 0.4723(10) 0.3381(9) 0.4239(7) 0.096(5) Uiso 1.000000 R
C52 C -0.1496(10) 0.5424(8) 0.2935(10) 0.082(4) Uani 1.000000 .
H52 H -0.1919(10) 0.5516(8) 0.2618(10) 0.098(5) Uiso 1.000000 R
C49 C -0.0267(9) 0.5275(8) 0.3848(7) 0.071(4) Uani 1.000000 .
H49 H 0.0155(9) 0.5202(8) 0.4171(7) 0.085(4) Uiso 1.000000 R
C50 C -0.1019(10) 0.5303(9) 0.4036(9) 0.083(4) Uani 1.000000 .
H50 H -0.1097(10) 0.5289(9) 0.4484(9) 0.100(5) Uiso 1.000000 R
C79 C -0.1808(11) 0.7289(8) 0.2690(8) 0.082(5) Uani 1.000000 .
H79 H -0.2294(11) 0.7389(8) 0.2835(8) 0.098(5) Uiso 1.000000 R
C51 C -0.1655(9) 0.5352(10) 0.3561(11) 0.100(6) Uani 1.000000 .
H51 H -0.2172(9) 0.5337(10) 0.3670(11) 0.120(7) Uiso 1.000000 R
C62 C 0.6357(12) 0.6689(12) 0.0741(10) 0.106(7) Uani 1.000000 .
H62 H 0.6874(12) 0.6739(12) 0.0643(10) 0.128(8) Uiso 1.000000 R
C85 C 0.1614(8) 0.5060(6) 0.0105(6) 0.060000 Uiso 1.000000 D
H85a H 0.1293(8) 0.4679(6) -0.0027(6) 0.090000 Uiso 1.000000 R
H85b H 0.1439(8) 0.5437(6) -0.0164(6) 0.090000 Uiso 1.000000 R
H85c H 0.2155(8) 0.4964(6) 0.0049(6) 0.090000 Uiso 1.000000 R


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
Lu1 O4 2.316(9) . ?
Lu1 O1 2.219(8) . ?
Lu1 O3 2.307(7) . ?
Lu1 N3 2.480(10) . ?
Lu1 O2 2.218(8) . ?
Lu1 N1 2.374(10) . ?
Lu1 N4 2.457(10) . ?
Lu1 N2 2.371(10) . ?
Lu2 O4 2.295(8) . ?
Lu2 O5 2.196(8) . ?
Lu2 O3 2.276(8) . ?
Lu2 N5 2.390(10) . ?
Lu2 O7 2.375(9) . ?
Lu2 O6 2.177(8) . ?
Lu2 N6 2.375(10) . ?
O4 C56 1.317(14) . ?
O1 C1 1.311(15) . ?
O5 C57 1.250(15) . ?
O3 C29 1.366(13) . ?
N3 C40 1.390(17) . ?
N3 C39 1.336(14) . ?
O2 C28 1.325(16) . ?
N1 C11 1.339(16) . ?
N1 C12 1.384(16) . ?
C40 C45 1.427(18) . ?
C40 C41 1.37(2) . ?
N4 C45 1.405(16) . ?
N4 C46 1.270(16) . ?
C39 C38 1.444(17) . ?
C38 C29 1.392(18) . ?
C38 C37 1.457(16) . ?
N5 C68 1.427(17) . ?
N5 C67 1.322(16) . ?
C45 C44 1.438(17) . ?
C68 C73 1.481(19) . ?
C68 C69 1.34(2) . ?
C32 C37 1.453(19) . ?
C32 C31 1.35(2) . ?
C32 C33 1.422(18) . ?
C29 C30 1.385(16) . ?
N2 C17 1.431(15) . ?
N2 C18 1.288(17) . ?
C47 C46 1.485(16) . ?
C47 C56 1.356(18) . ?
C47 C48 1.401(15) . ?
C53 C54 1.40(2) . ?
C53 C48 1.41(2) . ?
C53 C52 1.40(2) . ?
C10 C1 1.403(18) . ?
C10 C11 1.439(17) . ?
C10 C9 1.420(18) . ?
C30 C31 1.396(18) . ?
C1 C2 1.449(17) . ?
O7 C85 1.437(14) . ?
C4 C9 1.451(19) . ?
C4 C3 1.38(2) . ?
C4 C5 1.443(19) . ?
C54 C55 1.352(17) . ?
C60 C65 1.40(2) . ?
C60 C59 1.49(3) . ?
C60 C61 1.36(3) . ?
C55 C56 1.483(17) . ?
C34 C35 1.42(2) . ?
C34 C33 1.36(2) . ?
C73 N6 1.387(15) . ?
C73 C72 1.410(17) . ?
C65 C66 1.45(2) . ?
C65 C64 1.40(2) . ?
O6 C84 1.338(15) . ?
C41 C42 1.42(2) . ?
C19 C20 1.48(2) . ?
C19 C18 1.417(19) . ?
C19 C28 1.397(19) . ?
C7 C6 1.39(2) . ?
C7 C8 1.35(2) . ?
C77 C78 1.38(2) . ?
C77 C76 1.39(2) . ?
C81 C76 1.42(2) . ?
C81 C82 1.40(2) . ?
C81 C80 1.46(2) . ?
C44 C43 1.33(2) . ?
C69 C70 1.39(2) . ?
C78 C79 1.45(3) . ?
C37 C36 1.42(2) . ?
N6 C74 1.288(15) . ?
C74 C75 1.436(18) . ?
C57 C66 1.46(2) . ?
C57 C58 1.433(17) . ?
C25 C24 1.410(19) . ?
C25 C20 1.41(2) . ?
C25 C26 1.39(2) . ?
C36 C35 1.38(2) . ?
C76 C75 1.447(18) . ?
C17 C12 1.42(2) . ?
C17 C16 1.375(18) . ?
C70 C71 1.47(2) . ?
C21 C20 1.42(2) . ?
C21 C22 1.37(2) . ?
C66 C67 1.430(18) . ?
C72 C71 1.31(2) . ?
C24 C23 1.41(2) . ?
C9 C8 1.406(19) . ?
C75 C84 1.36(2) . ?
C13 C12 1.43(2) . ?
C13 C14 1.37(2) . ?
C48 C49 1.438(18) . ?
C82 C83 1.32(2) . ?
C3 C2 1.36(2) . ?
C83 C84 1.46(2) . ?
C5 C6 1.34(2) . ?
C26 C27 1.36(2) . ?
C16 C15 1.40(2) . ?
C43 C42 1.43(3) . ?
C27 C28 1.473(17) . ?
C59 C58 1.35(2) . ?
C64 C63 1.39(2) . ?
C80 C79 1.33(2) . ?
C15 C14 1.39(2) . ?
C61 C62 1.33(3) . ?
C63 C62 1.35(3) . ?
C23 C22 1.38(2) . ?
C52 C51 1.36(3) . ?
C49 C50 1.406(19) . ?
C50 C51 1.40(3) . ?

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 Lu1 O4 139.6(3) . . ?
O3 Lu1 O4 69.1(3) . . ?
O3 Lu1 O1 79.5(3) . . ?
N3 Lu1 O4 103.3(3) . . ?
N3 Lu1 O1 89.0(3) . . ?
N3 Lu1 O3 70.7(3) . . ?
O2 Lu1 O4 73.9(4) . . ?
O2 Lu1 O1 81.4(3) . . ?
O2 Lu1 O3 89.7(4) . . ?
O2 Lu1 N3 159.5(3) . . ?
N1 Lu1 O4 145.7(3) . . ?
N1 Lu1 O1 74.6(4) . . ?
N1 Lu1 O3 135.4(4) . . ?
N1 Lu1 N3 73.1(4) . . ?
N1 Lu1 O2 120.8(4) . . ?
N4 Lu1 O4 69.3(3) . . ?
N4 Lu1 O1 146.6(4) . . ?
N4 Lu1 O3 106.2(3) . . ?
N4 Lu1 N3 63.5(3) . . ?
N4 Lu1 O2 130.6(4) . . ?
N4 Lu1 N1 79.3(4) . . ?
N2 Lu1 O4 92.8(3) . . ?
N2 Lu1 O1 111.3(4) . . ?
N2 Lu1 O3 159.4(4) . . ?
N2 Lu1 N3 125.3(3) . . ?
N2 Lu1 O2 75.2(4) . . ?
N2 Lu1 N1 65.3(4) . . ?
N2 Lu1 N4 74.9(3) . . ?
O5 Lu2 O4 158.9(4) . . ?
O3 Lu2 O4 70.0(3) . . ?
O3 Lu2 O5 96.6(3) . . ?
N5 Lu2 O4 116.8(3) . . ?
N5 Lu2 O5 75.5(4) . . ?
N5 Lu2 O3 81.4(3) . . ?
O7 Lu2 O4 74.6(3) . . ?
O7 Lu2 O5 86.7(4) . . ?
O7 Lu2 O3 77.0(3) . . ?
O7 Lu2 N5 150.1(3) . . ?
O6 Lu2 O4 99.4(4) . . ?
O6 Lu2 O5 88.4(4) . . ?
O6 Lu2 O3 160.9(4) . . ?
O6 Lu2 N5 117.7(4) . . ?
O6 Lu2 O7 85.0(4) . . ?
N6 Lu2 O4 78.0(3) . . ?
N6 Lu2 O5 123.1(4) . . ?
N6 Lu2 O3 116.5(3) . . ?
N6 Lu2 N5 66.3(4) . . ?
N6 Lu2 O7 142.6(4) . . ?
N6 Lu2 O6 75.0(4) . . ?
Lu2 O4 Lu1 109.6(3) . . ?
C56 O4 Lu1 119.6(8) . . ?
C56 O4 Lu2 129.9(8) . . ?
C1 O1 Lu1 129.0(8) . . ?
C57 O5 Lu2 135.9(9) . . ?
Lu2 O3 Lu1 110.6(3) . . ?
C29 O3 Lu1 121.3(7) . . ?
C29 O3 Lu2 127.0(7) . . ?
C40 N3 Lu1 117.8(7) . . ?
C39 N3 Lu1 123.7(8) . . ?
C39 N3 C40 118.2(11) . . ?
C28 O2 Lu1 134.4(8) . . ?
C11 N1 Lu1 124.8(8) . . ?
C12 N1 Lu1 116.9(9) . . ?
C12 N1 C11 118.2(11) . . ?
C45 C40 N3 111.6(11) . . ?
C41 C40 N3 126.8(14) . . ?
C41 C40 C45 121.5(14) . . ?
C45 N4 Lu1 116.0(8) . . ?
C46 N4 Lu1 125.3(9) . . ?
C46 N4 C45 118.3(11) . . ?
C38 C39 N3 126.6(12) . . ?
C29 C38 C39 121.1(11) . . ?
C37 C38 C39 116.9(13) . . ?
C37 C38 C29 121.8(11) . . ?
C68 N5 Lu2 117.4(8) . . ?
C67 N5 Lu2 126.2(8) . . ?
C67 N5 C68 115.6(11) . . ?
N4 C45 C40 117.8(11) . . ?
C44 C45 C40 116.1(13) . . ?
C44 C45 N4 125.8(12) . . ?
C73 C68 N5 110.3(12) . . ?
C69 C68 N5 126.8(13) . . ?
C69 C68 C73 122.9(13) . . ?
C31 C32 C37 121.5(13) . . ?
C33 C32 C37 115.6(14) . . ?
C33 C32 C31 122.9(14) . . ?
C38 C29 O3 120.8(11) . . ?
C30 C29 O3 119.1(12) . . ?
C30 C29 C38 120.1(11) . . ?
C17 N2 Lu1 116.8(8) . . ?
C18 N2 Lu1 129.3(9) . . ?
C18 N2 C17 113.8(11) . . ?
C56 C47 C46 115.9(10) . . ?
C48 C47 C46 121.8(12) . . ?
C48 C47 C56 122.4(12) . . ?
C48 C53 C54 117.5(12) . . ?
C52 C53 C54 124.3(14) . . ?
C52 C53 C48 117.8(14) . . ?
C11 C10 C1 119.0(12) . . ?
C9 C10 C1 121.7(12) . . ?
C9 C10 C11 119.2(12) . . ?
C31 C30 C29 119.5(14) . . ?
C10 C1 O1 125.2(11) . . ?
C2 C1 O1 117.3(12) . . ?
C2 C1 C10 117.6(12) . . ?
C85 O7 Lu2 135.0(8) . . ?
C10 C11 N1 127.5(12) . . ?
C3 C4 C9 119.7(13) . . ?
C5 C4 C9 119.8(14) . . ?
C5 C4 C3 120.5(13) . . ?
C55 C54 C53 122.1(13) . . ?
C59 C60 C65 117.0(15) . . ?
C61 C60 C65 121.2(18) . . ?
C61 C60 C59 121.6(16) . . ?
C56 C55 C54 120.3(13) . . ?
C33 C34 C35 117.3(15) . . ?
N6 C73 C68 116.9(10) . . ?
C72 C73 C68 114.2(12) . . ?
C72 C73 N6 128.8(13) . . ?
C66 C65 C60 121.6(15) . . ?
C64 C65 C60 116.5(14) . . ?
C64 C65 C66 121.6(14) . . ?
C84 O6 Lu2 130.8(9) . . ?
C42 C41 C40 120.4(17) . . ?
C18 C19 C20 119.9(13) . . ?
C28 C19 C20 117.5(13) . . ?
C28 C19 C18 122.0(13) . . ?
C8 C7 C6 121.4(15) . . ?
C76 C77 C78 120.4(18) . . ?
C82 C81 C76 118.4(14) . . ?
C80 C81 C76 119.9(15) . . ?
C80 C81 C82 121.7(15) . . ?
C43 C44 C45 123.2(16) . . ?
C70 C69 C68 120.1(14) . . ?
C79 C78 C77 122.9(17) . . ?
C32 C37 C38 114.6(12) . . ?
C36 C37 C38 125.9(13) . . ?
C36 C37 C32 119.1(12) . . ?
C73 N6 Lu2 116.7(7) . . ?
C74 N6 Lu2 125.8(9) . . ?
C74 N6 C73 117.4(11) . . ?
C75 C74 N6 128.8(13) . . ?
C66 C57 O5 123.7(11) . . ?
C58 C57 O5 119.7(13) . . ?
C58 C57 C66 116.4(12) . . ?
C30 C31 C32 122.3(14) . . ?
C20 C25 C24 121.5(13) . . ?
C26 C25 C24 122.4(14) . . ?
C26 C25 C20 116.0(14) . . ?
C35 C36 C37 121.2(16) . . ?
C47 C46 N4 125.6(11) . . ?
C81 C76 C77 117.7(14) . . ?
C75 C76 C77 124.4(16) . . ?
C75 C76 C81 117.7(15) . . ?
C12 C17 N2 112.1(11) . . ?
C16 C17 N2 125.5(13) . . ?
C16 C17 C12 122.0(13) . . ?
C71 C70 C69 118.1(14) . . ?
C22 C21 C20 120.7(15) . . ?
C57 C66 C65 119.8(12) . . ?
C67 C66 C65 119.7(14) . . ?
C67 C66 C57 120.4(13) . . ?
C71 C72 C73 123.9(15) . . ?
C23 C24 C25 120.1(13) . . ?
C66 C67 N5 128.3(13) . . ?
C47 C56 O4 127.9(11) . . ?
C55 C56 O4 115.5(11) . . ?
C55 C56 C47 116.5(11) . . ?
C4 C9 C10 117.6(13) . . ?
C8 C9 C10 124.7(15) . . ?
C8 C9 C4 117.6(14) . . ?
C25 C20 C19 122.2(13) . . ?
C21 C20 C19 120.9(15) . . ?
C21 C20 C25 116.5(14) . . ?
C76 C75 C74 119.2(14) . . ?
C84 C75 C74 118.5(12) . . ?
C84 C75 C76 122.2(14) . . ?
C14 C13 C12 118.5(13) . . ?
C53 C48 C47 120.9(13) . . ?
C49 C48 C47 122.3(14) . . ?
C49 C48 C53 116.6(12) . . ?
C83 C82 C81 123.3(14) . . ?
C2 C3 C4 122.0(13) . . ?
C84 C83 C82 120.5(15) . . ?
C17 C12 N1 115.7(13) . . ?
C13 C12 N1 126.0(14) . . ?
C13 C12 C17 118.2(12) . . ?
C19 C18 N2 127.0(13) . . ?
C6 C5 C4 118.0(15) . . ?
C27 C26 C25 125.9(16) . . ?
C15 C16 C17 118.8(14) . . ?
C42 C43 C44 120.4(16) . . ?
C36 C35 C34 121.2(17) . . ?
C3 C2 C1 120.9(14) . . ?
C75 C84 O6 126.3(14) . . ?
C83 C84 O6 116.0(14) . . ?
C83 C84 C75 117.6(13) . . ?
C28 C27 C26 118.0(15) . . ?
C58 C59 C60 121.0(16) . . ?
C34 C33 C32 125.1(15) . . ?
C43 C42 C41 118.2(15) . . ?
C72 C71 C70 120.3(15) . . ?
C19 C28 O2 124.1(12) . . ?
C27 C28 O2 116.0(12) . . ?
C27 C28 C19 119.8(13) . . ?
C59 C58 C57 123.7(17) . . ?
C63 C64 C65 118.6(16) . . ?
C79 C80 C81 121.8(17) . . ?
C5 C6 C7 122.4(15) . . ?
C14 C15 C16 119.5(13) . . ?
C62 C61 C60 122.2(17) . . ?
C62 C63 C64 122.7(19) . . ?
C22 C23 C24 117.4(15) . . ?
C23 C22 C21 123.1(15) . . ?
C15 C14 C13 122.7(15) . . ?
C9 C8 C7 120.6(16) . . ?
C51 C52 C53 126.0(17) . . ?
C50 C49 C48 122.2(16) . . ?
C51 C50 C49 119.8(15) . . ?
C80 C79 C78 116.7(15) . . ?
C50 C51 C52 116.6(15) . . ?
C63 C62 C61 117.8(18) . . ?

_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 0.155 0.209 0.033 327.6 127.0 3DCM
2 0.155 0.291 0.533 327.6 121.2 3DCM
3 -0.155 0.709 0.467 327.6 131.6 3DCM
4 -0.155 0.791 0.967 327.6 125.9 3DCM


_olex2_exptl_crystal_mounting_method 
'a suitable crystal was selected and mounted on a glass fibre using paratone-n oil'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
Lu2 H7 1 2.9150 0.0200 0.0157
O7 H7 1 0.8700 0.0100 -0.0048
C85 H7 1 1.8665 0.0200 0.0163


# start Validation Reply Form

_vrf_PLAT934_Lu2L3_final         
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....         30 Check 
RESPONSE: The crystal was twinned. Attempts to find single crystals 
were made, but a single crystal was not found. The unresolved 
twinning and disordered solvent, coupled with the presence of 
two heavy Lu atoms resulted in these outliers.
;
_vrf_PLAT976_Lu2L3_final         
;
PROBLEM: Check Calcd Residual Density  0.97A From      O3      -2.72 eA-3  
RESPONSE: The crystal was twinned. Attempts to find single crystals 
were made, but a single crystal was not found. The residual electron 
density is in between the two heavy Lu atoms. This residual density is 
from a methanol atom that is disordered, but attempts to model 
were not fruitful.
;
_vrf_PLAT084_Lu2L3_final         
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.45 Report
RESPONSE: The crystal was twinned. Attempts to find single crystals 
were made, but a single crystal was not found. The unresolved 
twinning coupled with the presence of two heavy Lu atoms 
resulted in high R1 and wR2 values.
;
_vrf_PLAT097_Lu2L3_final         
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       8.78 eA-3  
RESPONSE: The residual densities lie near the Lu atoms. 
;
_vrf_PLAT201_Lu2L3_final         
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: Attempts to model the carbon atom on the coordinating 
methanol were made, but did not converge due to unresolved twinning 
and the presence of two heavy Lu atoms in this structure. The methanol
carbon was refined isotropically to reach convergence.
;
_vrf_DIFMX02_Lu2L3_final         
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*0.75
RESPONSE: The two largest unresolved areas of electron density
lie around the two Lu atoms. The crystal was twinned. Attempts 
to find single crystals were made, but a single crystal was not found. 
The unresolved twinning coupled with the presence of two heavy Lu atoms 
resulted in these errors.
;
_vrf_PLAT082_Lu2L3_final         
;
PROBLEM: High R1 Value ..................................       0.15 Report
RESPONSE: The crystal was twinned. Attempts to find single crystals 
were made, but a single crystal was not found. The unresolved 
twinning coupled with the presence of two heavy Lu atoms 
resulted in high R1 and wR2 values.
;

# end Validation Reply Form
_refine_special_details          ', Olex solvent mask'
####################################################################### 
# 
# 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_Tb2L3
_database_code_depnum_ccdc_archive 'CCDC 1555317'
_audit_update_record             
;
2017-06-10 deposited with the CCDC.
2017-12-20 downloaded from the CCDC.
;
_audit_creation_date             2017-06-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_chemical_formula_moiety         'C85 H58 N6 O7 Tb2'
_chemical_formula_sum            'C85 H58 N6 O7 Tb2'
_chemical_formula_weight         1593.29
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
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'
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'
Tb -0.07738 4.17970 25.89760 18.21850 14.31670 2.95354 2.24256 0.19614 12.66480
115.36200 3.5832400322
'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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   17.4947(6)
_cell_length_b                   20.5096(7)
_cell_length_c                   20.6071(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.4934(9)
_cell_angle_gamma                90
_cell_volume                     7346.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9796
_cell_measurement_temperature    180.45
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.34
_exptl_absorpt_coefficient_mu    1.969
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.1048 before and 0.0683 after correction. The Ratio of minimum to maximum transmission is 0.7767. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.4404
_exptl_crystal_description       block
_exptl_crystal_F_000             3184.5520
_exptl_crystal_recrystallization_method 'slow evaporation of DCM and Methanol'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            107251
_diffrn_reflns_theta_full        27.0975
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.17
_diffrn_ambient_temperature      180.45
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9990
_diffrn_measurement_device_type  'Bruker APEX 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              22
_reflns_limit_h_min              -22
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                13926
_reflns_number_total             16189
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         3.0405
_refine_diff_density_min         -1.3523
_refine_diff_density_rms         0.1730
_refine_ls_d_res_high            0.7802
_refine_ls_d_res_low             17.3825
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0780
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    113
_refine_ls_number_parameters     901
_refine_ls_number_reflns         16189
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0495
_refine_ls_restrained_S_all      1.0779
_refine_ls_shift/su_max          5.6845
_refine_ls_shift/su_mean         0.0150
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0023P)²+58.6398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1059
_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. Restrained distances
 O7-H7a
 0.87 with sigma of 0.01
 C85-H7a
 1.888164 with sigma of 0.02
 Tb2-H7a
 2.966988 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C46(H46), C74(H74), C54(H54), C21(H21), C77(H77), C18(H18), C41(H41),
 C72(H72), C44(H44), C30(H30), C82(H82), C11(H11), C67(H67), C34(H34), C26(H26),
  C16(H16), C69(H69), C36(H36), C31(H31), C64(H64), C59(H59), C55(H55),
 C78(H78), C3(H3), C13(H13), C42(H42), C58(H58), C83(H83), C15(H15), C2(H2),
 C24(H24), C27(H27), C70(H70), C63(H63), C71(H71), C23(H23), C5(H5), C8(H8),
 C14(H14), C7(H7), C43(H43), C35(H35), C33(H33), C62(H62), C6(H6), C22(H22),
 C61(H61), C80(H80), C52(H52), C79(H79), C51(H51), C49(H49), C50(H50), C39(H39)
3.b Idealised Me refined as rotating group:
 C85(H85a,H85b,H85c)
;
_atom_sites_solution_primary     direct
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
Tb1 Tb 0.225428(13) 0.442963(12) 0.243426(11) 0.02082(6) Uani 1.000000 .
Tb2 Tb 0.208324(13) 0.603080(12) 0.144619(11) 0.02283(7) Uani 1.000000 D
C40 C 0.3356(2) 0.5132(2) 0.3720(2) 0.0173(9) Uani 1.000000 .
C68 C 0.3170(3) 0.6724(2) 0.2683(2) 0.0235(10) Uani 1.000000 .
N3 N 0.3406(2) 0.5014(2) 0.30530(19) 0.0226(9) Uani 1.000000 .
N5 N 0.3224(2) 0.6575(2) 0.2012(2) 0.0224(8) Uani 1.000000 .
O1 O 0.31001(19) 0.37035(18) 0.20852(17) 0.0265(8) Uani 1.000000 .
C29 C 0.3602(3) 0.5042(2) 0.1635(2) 0.0218(10) Uani 1.000000 .
C38 C 0.4192(3) 0.5073(2) 0.2151(3) 0.0254(11) Uani 1.000000 .
O2 O 0.1419(2) 0.4009(2) 0.16110(18) 0.0352(9) Uani 1.000000 .
O4 O 0.14336(18) 0.53169(17) 0.20832(16) 0.0227(7) Uani 1.000000 .
N2 N 0.1243(2) 0.3858(2) 0.2959(2) 0.0235(9) Uani 1.000000 .
O3 O 0.28643(18) 0.51160(17) 0.17385(16) 0.0231(7) Uani 1.000000 .
C45 C 0.2591(3) 0.5214(2) 0.3905(2) 0.0263(11) Uani 1.000000 .
C56 C 0.0740(3) 0.5341(2) 0.2296(3) 0.0229(10) Uani 1.000000 .
C65 C 0.4865(3) 0.6636(3) 0.1023(3) 0.0290(11) Uani 1.000000 .
C46 C 0.1310(3) 0.5386(2) 0.3447(2) 0.0238(10) Uani 1.000000 .
H46 H 0.1245(3) 0.5610(2) 0.3841(2) 0.0286(12) Uiso 1.000000 R
C73 C 0.2428(3) 0.6791(2) 0.2874(2) 0.0231(10) Uani 1.000000 .
C74 C 0.1138(3) 0.6958(3) 0.2460(3) 0.0267(11) Uani 1.000000 .
H74 H 0.1108(3) 0.7178(3) 0.2862(3) 0.0320(13) Uiso 1.000000 R
O6 O 0.1069(2) 0.6635(2) 0.10906(18) 0.0331(9) Uani 1.000000 .
N1 N 0.2738(2) 0.3718(2) 0.33685(19) 0.0238(9) Uani 1.000000 .
C47 C 0.0652(3) 0.5346(2) 0.2958(3) 0.0240(10) Uani 1.000000 .
O5 O 0.2772(2) 0.6374(2) 0.06776(17) 0.0328(9) Uani 1.000000 .
C54 C -0.0637(3) 0.5412(3) 0.2012(3) 0.0338(13) Uani 1.000000 .
H54 H -0.1067(3) 0.5443(3) 0.1687(3) 0.0406(15) Uiso 1.000000 R
C21 C -0.1100(3) 0.3671(3) 0.2382(3) 0.0330(12) Uani 1.000000 .
H21 H -0.0898(3) 0.3724(3) 0.2826(3) 0.0396(15) Uiso 1.000000 R
C37 C 0.4989(3) 0.5021(3) 0.2023(3) 0.0313(12) Uani 1.000000 .
C77 C -0.0366(3) 0.7087(3) 0.2948(3) 0.0359(13) Uani 1.000000 .
H77 H 0.0076(3) 0.7030(3) 0.3256(3) 0.0430(15) Uiso 1.000000 R
C18 C 0.0556(3) 0.3689(2) 0.2704(3) 0.0260(11) Uani 1.000000 .
H18 H 0.0234(3) 0.3493(2) 0.2990(3) 0.0312(13) Uiso 1.000000 R
C28 C 0.0684(3) 0.3871(3) 0.1523(3) 0.0286(11) Uani 1.000000 .
C41 C 0.3960(3) 0.5152(3) 0.4207(3) 0.0378(14) Uani 1.000000 .
H41 H 0.4468(3) 0.5086(3) 0.4098(3) 0.0454(16) Uiso 1.000000 R
C19 C 0.0238(3) 0.3768(2) 0.2040(3) 0.0255(11) Uani 1.000000 .
C1 C 0.3800(3) 0.3558(2) 0.2347(3) 0.0265(11) Uani 1.000000 .
C66 C 0.4058(3) 0.6585(3) 0.1137(3) 0.0264(11) Uani 1.000000 .
C72 C 0.2339(3) 0.6901(3) 0.3532(3) 0.0296(11) Uani 1.000000 .
H72 H 0.1837(3) 0.6933(3) 0.3664(3) 0.0355(14) Uiso 1.000000 R
C9 C 0.4793(3) 0.3380(3) 0.3271(3) 0.0308(12) Uani 1.000000 .
C10 C 0.3998(3) 0.3483(2) 0.3019(3) 0.0265(11) Uani 1.000000 .
C60 C 0.5061(3) 0.6618(3) 0.0373(3) 0.0375(13) Uani 1.000000 .
C17 C 0.1441(3) 0.3730(3) 0.3637(2) 0.0257(10) Uani 1.000000 .
C20 C -0.0587(3) 0.3676(3) 0.1894(3) 0.0269(11) Uani 1.000000 .
C44 C 0.2488(4) 0.5316(3) 0.4558(3) 0.0355(13) Uani 1.000000 .
H44 H 0.1983(4) 0.5362(3) 0.4680(3) 0.0426(15) Uiso 1.000000 R
C76 C -0.0284(3) 0.7052(2) 0.2271(3) 0.0286(11) Uani 1.000000 .
C30 C 0.3788(3) 0.4950(3) 0.0994(3) 0.0319(12) Uani 1.000000 .
H30 H 0.3386(3) 0.4920(3) 0.0644(3) 0.0382(14) Uiso 1.000000 R
C4 C 0.5357(3) 0.3325(3) 0.2832(3) 0.0316(12) Uani 1.000000 .
C82 C -0.0915(3) 0.7047(3) 0.1155(3) 0.0368(13) Uani 1.000000 .
H82 H -0.1364(3) 0.7112(3) 0.0856(3) 0.0441(16) Uiso 1.000000 R
C12 C 0.2230(3) 0.3652(2) 0.3857(2) 0.0248(10) Uani 1.000000 .
C11 C 0.3422(3) 0.3453(3) 0.3466(3) 0.0267(11) Uani 1.000000 .
H11 H 0.3550(3) 0.3223(3) 0.3864(3) 0.0320(13) Uiso 1.000000 R
C67 C 0.3877(3) 0.6698(2) 0.1786(3) 0.0271(11) Uani 1.000000 .
H67 H 0.4273(3) 0.6882(2) 0.2085(3) 0.0325(13) Uiso 1.000000 R
C53 C -0.0763(3) 0.5398(3) 0.2679(3) 0.0343(13) Uani 1.000000 .
C81 C -0.0968(3) 0.7104(3) 0.1833(3) 0.0329(12) Uani 1.000000 .
C34 C 0.6514(3) 0.4889(3) 0.1733(4) 0.0536(19) Uani 1.000000 .
H34 H 0.7031(3) 0.4857(3) 0.1637(4) 0.064(2) Uiso 1.000000 R
C26 C -0.0438(3) 0.3678(3) 0.0729(3) 0.0427(15) Uani 1.000000 .
H26 H -0.0651(3) 0.3631(3) 0.0287(3) 0.0512(19) Uiso 1.000000 R
C16 C 0.0913(3) 0.3719(3) 0.4096(3) 0.0341(13) Uani 1.000000 .
H16 H 0.0381(3) 0.3782(3) 0.3956(3) 0.0409(15) Uiso 1.000000 R
C57 C 0.3490(3) 0.6475(3) 0.0607(3) 0.0310(12) Uani 1.000000 .
C69 C 0.3804(3) 0.6780(3) 0.3156(3) 0.0313(12) Uani 1.000000 .
H69 H 0.4308(3) 0.6730(3) 0.3033(3) 0.0375(14) Uiso 1.000000 R
C48 C -0.0114(3) 0.5356(3) 0.3161(3) 0.0318(12) Uani 1.000000 .
C36 C 0.5617(3) 0.5009(3) 0.2527(3) 0.0421(15) Uani 1.000000 .
H36 H 0.5522(3) 0.5047(3) 0.2971(3) 0.0505(18) Uiso 1.000000 R
C31 C 0.4536(3) 0.4903(3) 0.0867(3) 0.0331(12) Uani 1.000000 .
H31 H 0.4646(3) 0.4842(3) 0.0430(3) 0.0397(15) Uiso 1.000000 R
C64 C 0.5475(3) 0.6678(3) 0.1531(3) 0.0380(14) Uani 1.000000 .
H64 H 0.5361(3) 0.6678(3) 0.1971(3) 0.0456(16) Uiso 1.000000 R
C59 C 0.4467(4) 0.6540(4) -0.0146(3) 0.0455(16) Uani 1.000000 .
H59 H 0.4592(4) 0.6539(4) -0.0582(3) 0.0546(19) Uiso 1.000000 R
C55 C 0.0081(3) 0.5383(2) 0.1826(3) 0.0280(11) Uani 1.000000 .
H55 H 0.0144(3) 0.5391(2) 0.1374(3) 0.0335(13) Uiso 1.000000 R
C78 C -0.1063(4) 0.7199(3) 0.3170(4) 0.0447(15) Uani 1.000000 .
H78 H -0.1094(4) 0.7222(3) 0.3626(4) 0.0536(18) Uiso 1.000000 R
C32 C 0.5148(3) 0.4944(3) 0.1372(3) 0.0335(13) Uani 1.000000 .
C3 C 0.5123(3) 0.3342(3) 0.2154(3) 0.0349(13) Uani 1.000000 .
H3 H 0.5493(3) 0.3275(3) 0.1857(3) 0.0419(15) Uiso 1.000000 R
C84 C 0.0450(3) 0.6817(3) 0.1349(3) 0.0298(12) Uani 1.000000 .
C13 C 0.2460(3) 0.3568(3) 0.4517(3) 0.0355(13) Uani 1.000000 .
H13 H 0.2992(3) 0.3526(3) 0.4667(3) 0.0426(16) Uiso 1.000000 R
C42 C 0.3852(4) 0.5266(3) 0.4854(3) 0.0459(16) Uani 1.000000 .
H42 H 0.4281(4) 0.5285(3) 0.5180(3) 0.0550(19) Uiso 1.000000 R
C58 C 0.3719(4) 0.6468(3) -0.0035(3) 0.0397(14) Uani 1.000000 .
H58 H 0.3338(4) 0.6412(3) -0.0397(3) 0.0477(17) Uiso 1.000000 R
C83 C -0.0245(3) 0.6902(3) 0.0922(3) 0.0382(14) Uani 1.000000 .
H83 H -0.0236(3) 0.6856(3) 0.0464(3) 0.0458(16) Uiso 1.000000 R
C75 C 0.0440(3) 0.6929(2) 0.2020(3) 0.0273(11) Uani 1.000000 .
C15 C 0.1151(4) 0.3620(3) 0.4752(3) 0.0436(15) Uani 1.000000 .
H15 H 0.0785(4) 0.3604(3) 0.5058(3) 0.0523(18) Uiso 1.000000 R
C2 C 0.4374(3) 0.3453(3) 0.1919(3) 0.0308(12) Uani 1.000000 .
H2 H 0.4232(3) 0.3461(3) 0.1461(3) 0.0370(14) Uiso 1.000000 R
C25 C -0.0923(3) 0.3618(3) 0.1233(3) 0.0331(12) Uani 1.000000 .
C24 C -0.1726(3) 0.3527(3) 0.1093(3) 0.0395(14) Uani 1.000000 .
H24 H -0.1945(3) 0.3478(3) 0.0652(3) 0.0475(17) Uiso 1.000000 R
C27 C 0.0322(3) 0.3802(3) 0.0867(3) 0.0423(16) Uani 1.000000 .
H27 H 0.0627(3) 0.3845(3) 0.0516(3) 0.0507(19) Uiso 1.000000 R
C70 C 0.3711(3) 0.6908(3) 0.3804(3) 0.0362(13) Uani 1.000000 .
H70 H 0.4148(3) 0.6956(3) 0.4119(3) 0.0435(16) Uiso 1.000000 R
C63 C 0.6223(4) 0.6718(4) 0.1407(4) 0.0532(19) Uani 1.000000 .
H63 H 0.6621(4) 0.6747(4) 0.1759(4) 0.064(2) Uiso 1.000000 R
C71 C 0.2974(3) 0.6964(3) 0.3988(3) 0.0385(14) Uani 1.000000 .
H71 H 0.2908(3) 0.7047(3) 0.4432(3) 0.0462(16) Uiso 1.000000 R
C23 C -0.2190(3) 0.3510(3) 0.1579(3) 0.0408(14) Uani 1.000000 .
H23 H -0.2727(3) 0.3441(3) 0.1476(3) 0.0490(17) Uiso 1.000000 R
C5 C 0.6145(3) 0.3252(3) 0.3080(4) 0.0435(16) Uani 1.000000 .
H5 H 0.6519(3) 0.3209(3) 0.2782(4) 0.0522(19) Uiso 1.000000 R
C8 C 0.5054(3) 0.3368(3) 0.3949(3) 0.0391(14) Uani 1.000000 .
H8 H 0.4693(3) 0.3411(3) 0.4258(3) 0.0469(16) Uiso 1.000000 R
C14 C 0.1927(4) 0.3543(3) 0.4960(3) 0.0460(16) Uani 1.000000 .
H14 H 0.2091(4) 0.3474(3) 0.5410(3) 0.0552(19) Uiso 1.000000 R
C7 C 0.5823(4) 0.3295(3) 0.4166(4) 0.0509(18) Uani 1.000000 .
H7 H 0.5980(4) 0.3280(3) 0.4622(4) 0.061(2) Uiso 1.000000 R
C43 C 0.3109(4) 0.5351(3) 0.5025(3) 0.0460(16) Uani 1.000000 .
H43 H 0.3034(4) 0.5434(3) 0.5467(3) 0.0552(19) Uiso 1.000000 R
C35 C 0.6354(3) 0.4942(4) 0.2377(4) 0.0556(19) Uani 1.000000 .
H35 H 0.6766(3) 0.4931(4) 0.2719(4) 0.067(2) Uiso 1.000000 R
C33 C 0.5927(3) 0.4883(3) 0.1241(4) 0.0475(17) Uani 1.000000 .
H33 H 0.6038(3) 0.4837(3) 0.0802(4) 0.057(2) Uiso 1.000000 R
C62 C 0.6407(4) 0.6715(4) 0.0762(4) 0.061(2) Uani 1.000000 .
H62 H 0.6928(4) 0.6749(4) 0.0677(4) 0.073(3) Uiso 1.000000 R
C6 C 0.6377(3) 0.3242(3) 0.3734(4) 0.0506(18) Uani 1.000000 .
H6 H 0.6906(3) 0.3200(3) 0.3892(4) 0.061(2) Uiso 1.000000 R
C22 C -0.1882(3) 0.3592(3) 0.2231(3) 0.0401(14) Uani 1.000000 .
H22 H -0.2211(3) 0.3593(3) 0.2568(3) 0.0481(17) Uiso 1.000000 R
C61 C 0.5842(4) 0.6663(4) 0.0263(4) 0.0549(19) Uani 1.000000 .
H61 H 0.5972(4) 0.6657(4) -0.0172(4) 0.066(2) Uiso 1.000000 R
O7 O 0.1538(3) 0.5174(2) 0.0694(2) 0.0466(11) Uani 1.000000 D
H7a H 0.139(3) 0.4821(12) 0.0891(10) 0.0699(17) Uiso 1.000000 DR
C80 C -0.1680(3) 0.7225(3) 0.2079(4) 0.0449(16) Uani 1.000000 .
H80 H -0.2133(3) 0.7270(3) 0.1782(4) 0.0539(19) Uiso 1.000000 R
C52 C -0.1509(4) 0.5407(3) 0.2879(4) 0.0529(19) Uani 1.000000 .
H52 H -0.1943(4) 0.5450(3) 0.2560(4) 0.063(2) Uiso 1.000000 R
C79 C -0.1729(4) 0.7280(3) 0.2735(4) 0.0468(16) Uani 1.000000 .
H79 H -0.2208(4) 0.7371(3) 0.2892(4) 0.0562(19) Uiso 1.000000 R
C51 C -0.1619(4) 0.5355(4) 0.3516(5) 0.064(2) Uani 1.000000 .
H51 H -0.2125(4) 0.5362(4) 0.3640(5) 0.076(3) Uiso 1.000000 R
C49 C -0.0252(4) 0.5289(3) 0.3822(3) 0.0417(15) Uani 1.000000 .
H49 H 0.0170(4) 0.5241(3) 0.4152(3) 0.0501(18) Uiso 1.000000 R
C50 C -0.0988(4) 0.5292(4) 0.3992(4) 0.057(2) Uani 1.000000 .
H50 H -0.1070(4) 0.5252(4) 0.4438(4) 0.068(2) Uiso 1.000000 R
N4 N 0.1984(2) 0.5139(2) 0.3391(2) 0.0234(9) Uani 1.000000 .
N6 N 0.1803(2) 0.6718(2) 0.2371(2) 0.0231(9) Uani 1.000000 .
C39 C 0.4026(3) 0.5180(2) 0.2822(3) 0.0270(11) Uani 1.000000 .
H39 H 0.4411(3) 0.5391(2) 0.3111(3) 0.0325(13) Uiso 1.000000 R
C85 C 0.1670(6) 0.4966(5) 0.0055(5) 0.084(3) Uiso 1.000000 D
H85a H 0.1187(10) 0.499(3) -0.0236(9) 0.125(4) Uiso 1.000000 GR
H85b H 0.205(3) 0.525(2) -0.0112(14) 0.125(4) Uiso 1.000000 GR
H85c H 0.186(4) 0.4517(13) 0.0075(7) 0.125(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
Tb1 N3 2.558(4) . ?
Tb1 O1 2.273(3) . ?
Tb1 O2 2.279(3) . ?
Tb1 O4 2.379(3) . ?
Tb1 N2 2.472(4) . ?
Tb1 O3 2.350(3) . ?
Tb1 N1 2.487(4) . ?
Tb1 N4 2.538(4) . ?
Tb2 N5 2.462(4) . ?
Tb2 O4 2.344(3) . ?
Tb2 O3 2.359(3) . ?
Tb2 O6 2.220(3) . ?
Tb2 O5 2.211(4) . ?
Tb2 O7 2.464(4) . ?
Tb2 N6 2.463(4) . ?
C40 N3 1.407(6) . ?
C40 C45 1.443(7) . ?
C40 C41 1.374(7) . ?
C68 N5 1.429(6) . ?
C68 C73 1.406(7) . ?
C68 C69 1.398(7) . ?
N3 C39 1.279(6) . ?
N5 C67 1.306(6) . ?
O1 C1 1.316(6) . ?
C29 C38 1.398(7) . ?
C29 O3 1.340(5) . ?
C29 C30 1.407(7) . ?
C38 C37 1.453(7) . ?
C38 C39 1.462(7) . ?
O2 C28 1.310(6) . ?
O4 C56 1.337(6) . ?
N2 C18 1.302(6) . ?
N2 C17 1.425(6) . ?
C45 C44 1.394(7) . ?
C45 N4 1.421(6) . ?
C56 C47 1.391(7) . ?
C56 C55 1.422(7) . ?
C65 C66 1.460(7) . ?
C65 C60 1.420(8) . ?
C65 C64 1.410(8) . ?
C46 C47 1.444(7) . ?
C46 N4 1.300(6) . ?
C73 C72 1.399(7) . ?
C73 N6 1.427(6) . ?
C74 C75 1.438(7) . ?
C74 N6 1.296(6) . ?
O6 C84 1.313(6) . ?
N1 C12 1.422(6) . ?
N1 C11 1.310(6) . ?
C47 C48 1.447(7) . ?
O5 C57 1.297(6) . ?
C54 C53 1.417(9) . ?
C54 C55 1.355(7) . ?
C21 C20 1.423(7) . ?
C21 C22 1.378(8) . ?
C37 C36 1.424(8) . ?
C37 C32 1.408(8) . ?
C77 C76 1.420(8) . ?
C77 C78 1.370(8) . ?
C18 C19 1.428(7) . ?
C28 C19 1.407(7) . ?
C28 C27 1.433(7) . ?
C41 C42 1.388(9) . ?
C19 C20 1.454(7) . ?
C1 C10 1.396(7) . ?
C1 C2 1.426(7) . ?
C66 C67 1.429(7) . ?
C66 C57 1.410(7) . ?
C72 C71 1.379(8) . ?
C9 C10 1.443(7) . ?
C9 C4 1.416(8) . ?
C9 C8 1.421(8) . ?
C10 C11 1.442(7) . ?
C60 C59 1.413(9) . ?
C60 C61 1.413(8) . ?
C17 C12 1.413(7) . ?
C17 C16 1.395(7) . ?
C20 C25 1.426(8) . ?
C44 C43 1.371(8) . ?
C76 C81 1.420(7) . ?
C76 C75 1.443(7) . ?
C30 C31 1.368(7) . ?
C4 C3 1.412(8) . ?
C4 C5 1.423(7) . ?
C82 C81 1.416(9) . ?
C82 C83 1.349(8) . ?
C12 C13 1.385(7) . ?
C53 C48 1.424(8) . ?
C53 C52 1.412(8) . ?
C81 C80 1.419(8) . ?
C34 C35 1.391(11) . ?
C34 C33 1.360(10) . ?
C26 C25 1.419(8) . ?
C26 C27 1.352(8) . ?
C16 C15 1.384(8) . ?
C57 C58 1.425(7) . ?
C69 C70 1.388(8) . ?
C48 C49 1.418(8) . ?
C36 C35 1.367(8) . ?
C31 C32 1.409(8) . ?
C64 C63 1.364(8) . ?
C59 C58 1.361(8) . ?
C78 C79 1.398(9) . ?
C32 C33 1.425(7) . ?
C3 C2 1.363(8) . ?
C84 C83 1.430(7) . ?
C84 C75 1.403(8) . ?
C13 C14 1.378(8) . ?
C42 C43 1.395(10) . ?
C15 C14 1.384(9) . ?
C25 C24 1.414(7) . ?
C24 C23 1.360(9) . ?
C70 C71 1.389(8) . ?
C63 C62 1.403(10) . ?
C23 C22 1.399(9) . ?
C5 C6 1.363(10) . ?
C8 C7 1.377(8) . ?
C7 C6 1.392(10) . ?
C62 C61 1.347(10) . ?
O7 C85 1.427(10) . ?
C80 C79 1.368(10) . ?
C52 C51 1.352(11) . ?
C51 C50 1.397(11) . ?
C49 C50 1.373(8) . ?

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 N3 87.71(13) . . ?
O2 Tb1 N3 161.95(13) . . ?
O2 Tb1 O1 84.37(13) . . ?
O4 Tb1 N3 101.99(12) . . ?
O4 Tb1 O1 142.84(12) . . ?
O4 Tb1 O2 75.47(14) . . ?
N2 Tb1 N3 124.53(13) . . ?
N2 Tb1 O1 110.59(13) . . ?
N2 Tb1 O2 73.51(13) . . ?
N2 Tb1 O4 93.36(13) . . ?
O3 Tb1 N3 68.71(12) . . ?
O3 Tb1 O1 80.94(12) . . ?
O3 Tb1 O2 93.98(13) . . ?
O3 Tb1 O4 69.90(11) . . ?
O3 Tb1 N2 161.48(13) . . ?
N1 Tb1 N3 73.11(13) . . ?
N1 Tb1 O1 71.56(13) . . ?
N1 Tb1 O2 119.16(15) . . ?
N1 Tb1 O4 145.60(13) . . ?
N1 Tb1 N2 65.18(14) . . ?
N1 Tb1 O3 133.31(12) . . ?
N4 Tb1 N3 63.26(13) . . ?
N4 Tb1 O1 143.80(13) . . ?
N4 Tb1 O2 129.42(13) . . ?
N4 Tb1 O4 68.82(12) . . ?
N4 Tb1 N2 74.10(13) . . ?
N4 Tb1 O3 105.56(12) . . ?
N4 Tb1 N1 79.17(14) . . ?
O4 Tb2 N5 115.87(12) . . ?
O3 Tb2 N5 79.90(13) . . ?
O3 Tb2 O4 70.35(11) . . ?
O6 Tb2 N5 118.55(14) . . ?
O6 Tb2 O4 96.52(13) . . ?
O6 Tb2 O3 161.22(14) . . ?
O5 Tb2 N5 73.53(14) . . ?
O5 Tb2 O4 159.70(14) . . ?
O5 Tb2 O3 95.10(13) . . ?
O5 Tb2 O6 93.80(14) . . ?
O7 Tb2 N5 148.99(15) . . ?
O7 Tb2 O4 74.27(13) . . ?
O7 Tb2 O3 76.42(14) . . ?
O7 Tb2 O6 87.28(16) . . ?
O7 Tb2 O5 88.85(15) . . ?
N6 Tb2 N5 66.17(13) . . ?
N6 Tb2 O4 76.86(13) . . ?
N6 Tb2 O3 114.69(12) . . ?
N6 Tb2 O6 73.39(14) . . ?
N6 Tb2 O5 122.99(14) . . ?
N6 Tb2 O7 142.95(14) . . ?
C45 C40 N3 116.1(4) . . ?
C41 C40 N3 126.3(5) . . ?
C41 C40 C45 117.6(5) . . ?
C73 C68 N5 117.2(4) . . ?
C69 C68 N5 124.0(5) . . ?
C69 C68 C73 118.8(5) . . ?
C40 N3 Tb1 115.8(3) . . ?
C39 N3 Tb1 126.4(3) . . ?
C39 N3 C40 117.8(4) . . ?
C68 N5 Tb2 114.6(3) . . ?
C67 N5 Tb2 127.9(3) . . ?
C67 N5 C68 117.3(4) . . ?
C1 O1 Tb1 128.8(3) . . ?
O3 C29 C38 121.0(4) . . ?
C30 C29 C38 119.4(4) . . ?
C30 C29 O3 119.6(4) . . ?
C37 C38 C29 120.0(5) . . ?
C39 C38 C29 121.2(4) . . ?
C39 C38 C37 118.7(5) . . ?
C28 O2 Tb1 136.2(3) . . ?
Tb2 O4 Tb1 109.50(13) . . ?
C56 O4 Tb1 117.9(3) . . ?
C56 O4 Tb2 132.5(3) . . ?
C18 N2 Tb1 128.5(4) . . ?
C17 N2 Tb1 114.2(3) . . ?
C17 N2 C18 117.2(4) . . ?
Tb2 O3 Tb1 110.02(13) . . ?
C29 O3 Tb1 122.8(3) . . ?
C29 O3 Tb2 126.1(3) . . ?
C44 C45 C40 119.9(5) . . ?
N4 C45 C40 115.4(4) . . ?
N4 C45 C44 124.6(5) . . ?
C47 C56 O4 121.8(4) . . ?
C55 C56 O4 118.4(5) . . ?
C55 C56 C47 119.7(5) . . ?
C60 C65 C66 119.4(5) . . ?
C64 C65 C66 123.3(5) . . ?
C64 C65 C60 117.3(5) . . ?
N4 C46 C47 125.1(5) . . ?
C72 C73 C68 119.7(5) . . ?
N6 C73 C68 116.2(4) . . ?
N6 C73 C72 124.1(5) . . ?
N6 C74 C75 127.3(5) . . ?
C84 O6 Tb2 133.6(3) . . ?
C12 N1 Tb1 114.7(3) . . ?
C11 N1 Tb1 126.0(3) . . ?
C11 N1 C12 119.0(4) . . ?
C46 C47 C56 121.2(4) . . ?
C48 C47 C56 119.5(5) . . ?
C48 C47 C46 119.2(5) . . ?
C57 O5 Tb2 138.1(3) . . ?
C55 C54 C53 121.6(5) . . ?
C22 C21 C20 122.1(6) . . ?
C36 C37 C38 123.0(5) . . ?
C32 C37 C38 118.5(5) . . ?
C32 C37 C36 118.4(5) . . ?
C78 C77 C76 122.0(6) . . ?
C19 C18 N2 126.8(5) . . ?
C19 C28 O2 123.2(5) . . ?
C27 C28 O2 118.4(5) . . ?
C27 C28 C19 118.4(5) . . ?
C42 C41 C40 122.0(6) . . ?
C28 C19 C18 123.7(5) . . ?
C20 C19 C18 117.1(5) . . ?
C20 C19 C28 119.0(5) . . ?
C10 C1 O1 123.2(5) . . ?
C2 C1 O1 117.9(5) . . ?
C2 C1 C10 118.9(5) . . ?
C67 C66 C65 117.4(5) . . ?
C57 C66 C65 119.8(5) . . ?
C57 C66 C67 122.7(5) . . ?
C71 C72 C73 120.4(5) . . ?
C4 C9 C10 119.6(5) . . ?
C8 C9 C10 123.1(5) . . ?
C8 C9 C4 117.2(5) . . ?
C9 C10 C1 119.6(5) . . ?
C11 C10 C1 121.7(5) . . ?
C11 C10 C9 118.5(5) . . ?
C59 C60 C65 118.7(5) . . ?
C61 C60 C65 119.4(6) . . ?
C61 C60 C59 121.9(6) . . ?
C12 C17 N2 117.2(4) . . ?
C16 C17 N2 124.1(5) . . ?
C16 C17 C12 118.6(5) . . ?
C19 C20 C21 123.1(5) . . ?
C25 C20 C21 116.8(5) . . ?
C25 C20 C19 120.1(5) . . ?
C43 C44 C45 120.5(6) . . ?
C81 C76 C77 116.6(5) . . ?
C75 C76 C77 123.5(5) . . ?
C75 C76 C81 119.7(5) . . ?
C31 C30 C29 121.2(5) . . ?
C3 C4 C9 119.0(5) . . ?
C5 C4 C9 119.8(6) . . ?
C5 C4 C3 121.2(5) . . ?
C83 C82 C81 121.7(5) . . ?
C17 C12 N1 115.3(4) . . ?
C13 C12 N1 124.9(5) . . ?
C13 C12 C17 119.6(5) . . ?
C10 C11 N1 125.2(5) . . ?
C66 C67 N5 126.7(5) . . ?
C48 C53 C54 118.6(5) . . ?
C52 C53 C54 122.2(6) . . ?
C52 C53 C48 119.3(6) . . ?
C82 C81 C76 118.5(5) . . ?
C80 C81 C76 119.9(6) . . ?
C80 C81 C82 121.7(6) . . ?
C33 C34 C35 119.7(6) . . ?
C27 C26 C25 121.2(6) . . ?
C15 C16 C17 120.9(5) . . ?
C66 C57 O5 123.0(5) . . ?
C58 C57 O5 118.7(5) . . ?
C58 C57 C66 118.2(5) . . ?
C70 C69 C68 121.1(5) . . ?
C53 C48 C47 119.4(5) . . ?
C49 C48 C47 122.7(5) . . ?
C49 C48 C53 117.8(5) . . ?
C35 C36 C37 120.3(7) . . ?
C32 C31 C30 121.1(5) . . ?
C63 C64 C65 121.7(6) . . ?
C58 C59 C60 121.6(5) . . ?
C54 C55 C56 121.1(5) . . ?
C79 C78 C77 121.0(6) . . ?
C31 C32 C37 119.7(5) . . ?
C33 C32 C37 119.1(6) . . ?
C33 C32 C31 121.1(6) . . ?
C2 C3 C4 121.0(5) . . ?
C83 C84 O6 117.9(5) . . ?
C75 C84 O6 123.3(5) . . ?
C75 C84 C83 118.8(5) . . ?
C14 C13 C12 120.8(6) . . ?
C43 C42 C41 119.8(5) . . ?
C59 C58 C57 122.1(6) . . ?
C84 C83 C82 121.4(6) . . ?
C76 C75 C74 118.9(5) . . ?
C84 C75 C74 121.6(5) . . ?
C84 C75 C76 119.5(5) . . ?
C14 C15 C16 119.8(5) . . ?
C3 C2 C1 121.4(5) . . ?
C26 C25 C20 118.4(5) . . ?
C24 C25 C20 119.9(5) . . ?
C24 C25 C26 121.7(5) . . ?
C23 C24 C25 121.0(6) . . ?
C26 C27 C28 122.4(6) . . ?
C71 C70 C69 119.4(5) . . ?
C62 C63 C64 120.3(6) . . ?
C70 C71 C72 120.5(5) . . ?
C22 C23 C24 120.5(5) . . ?
C6 C5 C4 121.6(6) . . ?
C7 C8 C9 120.9(6) . . ?
C15 C14 C13 120.3(6) . . ?
C6 C7 C8 121.8(7) . . ?
C42 C43 C44 120.2(6) . . ?
C36 C35 C34 121.4(7) . . ?
C32 C33 C34 121.0(7) . . ?
C61 C62 C63 119.8(6) . . ?
C7 C6 C5 118.7(6) . . ?
C23 C22 C21 119.7(6) . . ?
C62 C61 C60 121.5(6) . . ?
C85 O7 Tb2 134.6(5) . . ?
C79 C80 C81 121.5(6) . . ?
C51 C52 C53 121.2(7) . . ?
C80 C79 C78 118.9(6) . . ?
C50 C51 C52 120.2(6) . . ?
C50 C49 C48 120.7(7) . . ?
C49 C50 C51 120.7(7) . . ?
C45 N4 Tb1 116.8(3) . . ?
C46 N4 Tb1 122.9(3) . . ?
C46 N4 C45 120.0(4) . . ?
C73 N6 Tb2 114.8(3) . . ?
C74 N6 Tb2 126.0(3) . . ?
C74 N6 C73 118.9(4) . . ?
C38 C39 N3 125.4(5) . . ?

_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 0.000 0.000 0.500 7.0 0.0 ?
2 0.152 0.204 0.032 346.2 109.5 2DCM/H2O
3 0.152 0.296 0.532 346.2 105.1 2DCM/H2O
4 0.000 0.500 0.000 7.0 0.0 ?
5 -0.152 0.704 0.468 346.2 112.3 2DCM/H2O
6 -0.152 0.796 0.968 346.2 107.9 2DCM/H2O


_olex2_exptl_crystal_mounting_method 
'a suitable crystal was mounted on a glass fiber using n-paratone oil'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
Tb2 H7a 1 2.9670 0.0200 0.0338
O7 H7a 1 0.8700 0.0100 -0.0099
C85 H7a 1 1.8882 0.0200 0.0234

# start Validation Reply Form
_vrf_SHFSU01_Tb2L3               
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: The presence of a two heavy Tb atoms, as well as residual 
unresolved twinning resulted in a non-convergent coordinating methanol
carbon atom. Growing better crystals was attempted, 
but the best solution was selected.
;
_vrf_PLAT080_Tb2L3               
;
PROBLEM: Maximum Shift/Error ............................       5.68 Why ? 
RESPONSE: The presence of a two heavy Dy atoms, as well as residual 
unresolved twinning resulted in a non-convergent coordinating methanol
carbon atom. Growing better crystals was attempted, 
but the best solution was selected.
;
_vrf_PLAT201_Tb2L3               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: Residual unresolved twinning resulted in a non-convergent 
coordinating methanol carbon atom. Growing better crystals was attempted, 
but the best solution was selected.
;
# end Validation Reply Form
_refine_special_details          ', Olex solvent mask'
####################################################################### 
# 
# 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_Dy2L3_final
_database_code_depnum_ccdc_archive 'CCDC 1555316'
_audit_update_record             
;
2017-06-10 deposited with the CCDC.
2017-12-20 downloaded from the CCDC.
;
_audit_creation_date             2017-06-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_chemical_formula_moiety         'C85 H58 Dy2 N6 O7'
_chemical_formula_sum            'C85 H58 Dy2 N6 O7'
_chemical_formula_weight         1600.44
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
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'
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   17.4758(9)
_cell_length_b                   20.4943(11)
_cell_length_c                   20.6011(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.445(1)
_cell_angle_gamma                90
_cell_volume                     7331.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    180.45
_cell_measurement_theta_max      24.776
_cell_measurement_theta_min      2.224
_exptl_absorpt_coefficient_mu    2.082
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.1055 before and 0.0408 after correction. The Ratio of minimum to maximum transmission is 0.7646. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.4498
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3192.4328
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'slow evaporation of DCM and Methanol'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            97079
_diffrn_reflns_theta_full        25.0263
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.17
_diffrn_ambient_temperature      180.45
_diffrn_measured_fraction_theta_full 0.9532
_diffrn_measured_fraction_theta_max 0.9532
_diffrn_measurement_device_type  'Bruker APEX 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              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                9892
_reflns_number_total             12348
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.2581
_refine_diff_density_min         -3.4468
_refine_diff_density_rms         0.3319
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             17.3654
_refine_ls_goodness_of_fit_ref   1.0851
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    114
_refine_ls_number_parameters     887
_refine_ls_number_reflns         12348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0622
_refine_ls_restrained_S_all      1.0851
_refine_ls_shift/su_max          6.8063
_refine_ls_shift/su_mean         0.0159
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0252P)²+74.2559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1121
_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 Rotating group:
 O7(H7a)
2.b Aromatic/amide H refined with riding coordinates:
 C83(H83), C82(H82), C80(H80), C79(H79), C78(H78), C77(H77), C74(H74),
 C67(H67), C58(H58), C59(H59), C64(H64), C63(H63), C62(H62), C61(H61), C69(H69),
  C70(H70), C71(H71), C72(H72), C18(H18), C24(H24), C23(H23), C22(H22),
 C21(H21), C26(H26), C27(H27), C11(H11), C2(H2), C3(H3), C8(H8), C7(H7), C6(H6),
  C5(H5), C13(H13), C14(H14), C15(H15), C16(H16), C39(H39), C30(H30), C31(H31),
 C36(H36), C35(H35), C34(H34), C33(H33), C46(H46), C55(H55), C54(H54), C52(H52),
  C51(H51), C50(H50), C49(H49), C44(H44), C43(H43), C42(H42), C41(H41)
2.c Idealised Me refined as rotating group:
 C85(H85a,H85b,H85c)
;
_atom_sites_solution_primary     direct
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
_atom_site_disorder_group
Dy1 Dy 0.290680(18) 0.603687(17) 0.353516(16) 0.01923(10) Uani 1.000000 . .
Dy2 Dy 0.274109(18) 0.444098(16) 0.255443(15) 0.01603(10) Uani 1.000000 . .
O1 O 0.1910(3) 0.3720(2) 0.2914(2) 0.0215(11) Uiso 1.000000 . .
O6 O 0.3900(3) 0.6647(3) 0.3898(2) 0.0304(13) Uani 1.000000 . .
N6 N 0.3186(3) 0.6722(3) 0.2619(3) 0.0187(13) Uani 1.000000 . .
O5 O 0.2233(3) 0.6380(3) 0.4307(2) 0.0307(13) Uani 1.000000 . .
O2 O 0.3565(3) 0.4039(3) 0.3384(2) 0.0287(13) Uani 1.000000 . .
N1 N 0.2260(3) 0.3729(3) 0.1631(3) 0.0198(13) Uani 1.000000 . .
O3 O 0.2131(2) 0.5126(2) 0.3249(2) 0.0201(11) Uani 1.000000 . .
N4 N 0.3009(3) 0.5145(3) 0.1600(3) 0.0169(13) Uani 1.000000 . .
O4 O 0.3550(3) 0.5328(2) 0.2903(2) 0.0205(11) Uani 1.000000 . .
C85 C 0.3316(8) 0.4967(8) 0.4933(7) 0.109(5) Uiso 1.000000 . 1
H85a H 0.289(4) 0.522(4) 0.508(2) 0.163(7) Uiso 1.000000 GR 1
H85b H 0.318(6) 0.4503(15) 0.4912(12) 0.163(7) Uiso 1.000000 GR 1
H85c H 0.378(2) 0.503(5) 0.5237(13) 0.163(7) Uiso 1.000000 GR 1
N5 N 0.1769(3) 0.6576(3) 0.2974(3) 0.0200(13) Uani 1.000000 . .
N2 N 0.3755(3) 0.3869(3) 0.2038(3) 0.0193(13) Uani 1.000000 . .
N3 N 0.1589(3) 0.5018(3) 0.1931(3) 0.0217(14) Uani 1.000000 . .
C40 C 0.1657(4) 0.5138(4) 0.1258(3) 0.0231(17) Uani 1.000000 . .
C45 C 0.2408(4) 0.5214(3) 0.1090(3) 0.0223(17) Uani 1.000000 . .
C84 C 0.4524(4) 0.6821(3) 0.3646(4) 0.0249(18) Uani 1.000000 . .
C83 C 0.5218(5) 0.6914(4) 0.4072(4) 0.036(2) Uani 1.000000 . .
H83 H 0.5202(5) 0.6875(4) 0.4530(4) 0.043(2) Uiso 1.000000 R .
C82 C 0.5895(4) 0.7055(4) 0.3848(4) 0.034(2) Uani 1.000000 . .
H82 H 0.6340(4) 0.7119(4) 0.4150(4) 0.041(2) Uiso 1.000000 R .
C81 C 0.5955(4) 0.7110(4) 0.3170(4) 0.0299(19) Uani 1.000000 . .
C80 C 0.6667(4) 0.7235(4) 0.2928(5) 0.036(2) Uani 1.000000 . .
H80 H 0.7118(4) 0.7282(4) 0.3228(5) 0.043(3) Uiso 1.000000 R .
C79 C 0.6722(5) 0.7291(4) 0.2276(5) 0.046(2) Uani 1.000000 . .
H79 H 0.7204(5) 0.7381(4) 0.2123(5) 0.055(3) Uiso 1.000000 R .
C78 C 0.6066(5) 0.7213(4) 0.1838(5) 0.041(2) Uani 1.000000 . .
H78 H 0.6104(5) 0.7240(4) 0.1382(5) 0.049(3) Uiso 1.000000 R .
C77 C 0.5361(5) 0.7099(4) 0.2052(4) 0.034(2) Uani 1.000000 . .
H77 H 0.4922(5) 0.7044(4) 0.1741(4) 0.041(2) Uiso 1.000000 R .
C76 C 0.5278(4) 0.7060(3) 0.2727(4) 0.0239(17) Uani 1.000000 . .
C75 C 0.4550(4) 0.6939(3) 0.2977(3) 0.0222(17) Uani 1.000000 . .
C74 C 0.3856(4) 0.6965(3) 0.2533(4) 0.0228(17) Uani 1.000000 . .
H74 H 0.3889(4) 0.7184(3) 0.2131(4) 0.027(2) Uiso 1.000000 R .
C73 C 0.2564(4) 0.6797(3) 0.2122(3) 0.0196(16) Uani 1.000000 . .
C68 C 0.1817(4) 0.6732(4) 0.2303(4) 0.0260(18) Uani 1.000000 . .
C67 C 0.1129(4) 0.6699(3) 0.3208(4) 0.0234(17) Uani 1.000000 . .
H67 H 0.0736(4) 0.6891(3) 0.2913(4) 0.028(2) Uiso 1.000000 R .
C66 C 0.0937(4) 0.6582(3) 0.3859(3) 0.0222(17) Uani 1.000000 . .
C57 C 0.1513(4) 0.6473(4) 0.4380(4) 0.0269(18) Uani 1.000000 . .
C58 C 0.1281(5) 0.6464(4) 0.5026(4) 0.038(2) Uani 1.000000 . .
H58 H 0.1663(5) 0.6407(4) 0.5388(4) 0.046(3) Uiso 1.000000 R .
C59 C 0.0542(5) 0.6533(4) 0.5136(4) 0.041(2) Uani 1.000000 . .
H59 H 0.0418(5) 0.6524(4) 0.5573(4) 0.049(3) Uiso 1.000000 R .
C60 C -0.0056(5) 0.6617(4) 0.4624(4) 0.034(2) Uani 1.000000 . .
C65 C 0.0135(4) 0.6640(4) 0.3973(4) 0.0263(18) Uani 1.000000 . .
C64 C -0.0478(4) 0.6684(4) 0.3475(4) 0.034(2) Uani 1.000000 . .
H64 H -0.0365(4) 0.6686(4) 0.3034(4) 0.041(2) Uiso 1.000000 R .
C63 C -0.1232(5) 0.6724(5) 0.3594(5) 0.049(3) Uani 1.000000 . .
H63 H -0.1631(5) 0.6756(5) 0.3243(5) 0.059(3) Uiso 1.000000 R .
C62 C -0.1406(5) 0.6719(5) 0.4236(5) 0.058(3) Uani 1.000000 . .
H62 H -0.1925(5) 0.6761(5) 0.4325(5) 0.070(3) Uiso 1.000000 R .
C61 C -0.0836(5) 0.6654(5) 0.4733(5) 0.048(2) Uani 1.000000 . .
H61 H -0.0966(5) 0.6632(5) 0.5168(5) 0.058(3) Uiso 1.000000 R .
C69 C 0.1186(4) 0.6785(4) 0.1826(4) 0.0271(18) Uani 1.000000 . .
H69 H 0.0681(4) 0.6732(4) 0.1947(4) 0.033(2) Uiso 1.000000 R .
C70 C 0.1283(5) 0.6911(4) 0.1185(4) 0.033(2) Uani 1.000000 . .
H70 H 0.0848(5) 0.6958(4) 0.0869(4) 0.039(2) Uiso 1.000000 R .
C71 C 0.2022(5) 0.6971(4) 0.1003(4) 0.034(2) Uani 1.000000 . .
H71 H 0.2094(5) 0.7057(4) 0.0561(4) 0.041(2) Uiso 1.000000 R .
C72 C 0.2644(4) 0.6906(4) 0.1463(4) 0.0269(18) Uani 1.000000 . .
H72 H 0.3146(4) 0.6935(4) 0.1331(4) 0.032(2) Uiso 1.000000 R .
C18 C 0.4432(4) 0.3701(3) 0.2300(4) 0.0220(17) Uani 1.000000 . .
H18 H 0.4753(4) 0.3499(3) 0.2016(4) 0.026(2) Uiso 1.000000 R .
C19 C 0.4760(4) 0.3779(3) 0.2964(3) 0.0189(16) Uani 1.000000 . .
C20 C 0.5582(4) 0.3691(3) 0.3112(4) 0.0241(17) Uani 1.000000 . .
C25 C 0.5912(4) 0.3643(4) 0.3770(4) 0.0300(19) Uani 1.000000 . .
C24 C 0.6715(4) 0.3549(4) 0.3913(4) 0.038(2) Uani 1.000000 . .
H24 H 0.6931(4) 0.3503(4) 0.4355(4) 0.045(3) Uiso 1.000000 R .
C23 C 0.7182(4) 0.3523(4) 0.3433(4) 0.039(2) Uani 1.000000 . .
H23 H 0.7720(4) 0.3457(4) 0.3537(4) 0.047(3) Uiso 1.000000 R .
C22 C 0.6868(4) 0.3595(4) 0.2782(4) 0.036(2) Uani 1.000000 . .
H22 H 0.7195(4) 0.3585(4) 0.2443(4) 0.043(2) Uiso 1.000000 R .
C21 C 0.6091(4) 0.3679(4) 0.2631(4) 0.0296(19) Uani 1.000000 . .
H21 H 0.5890(4) 0.3731(4) 0.2186(4) 0.035(2) Uiso 1.000000 R .
C26 C 0.5429(5) 0.3706(5) 0.4274(4) 0.042(2) Uani 1.000000 . .
H26 H 0.5640(5) 0.3657(5) 0.4717(4) 0.050(3) Uiso 1.000000 R .
C27 C 0.4659(4) 0.3838(4) 0.4131(4) 0.036(2) Uani 1.000000 . .
H27 H 0.4353(4) 0.3894(4) 0.4479(4) 0.043(3) Uiso 1.000000 R .
C28 C 0.4303(4) 0.3893(4) 0.3472(4) 0.0263(18) Uani 1.000000 . .
C17 C 0.3554(4) 0.3739(3) 0.1362(3) 0.0192(16) Uani 1.000000 . .
C12 C 0.2775(4) 0.3660(3) 0.1150(3) 0.0215(17) Uani 1.000000 . .
C11 C 0.1579(4) 0.3466(3) 0.1536(3) 0.0203(16) Uani 1.000000 . .
H11 H 0.1451(4) 0.3237(3) 0.1138(3) 0.024(2) Uiso 1.000000 R .
C10 C 0.1007(4) 0.3492(3) 0.1982(4) 0.0215(17) Uani 1.000000 . .
C1 C 0.1213(4) 0.3568(3) 0.2658(3) 0.0209(16) Uiso 1.000000 . .
C2 C 0.0628(4) 0.3464(4) 0.3083(4) 0.0265(18) Uani 1.000000 . .
H2 H 0.0766(4) 0.3478(4) 0.3542(4) 0.032(2) Uiso 1.000000 R .
C3 C -0.0116(4) 0.3347(4) 0.2849(4) 0.0297(19) Uani 1.000000 . .
H3 H -0.0483(4) 0.3278(4) 0.3149(4) 0.036(2) Uiso 1.000000 R .
C4 C -0.0357(4) 0.3326(4) 0.2173(4) 0.0267(18) Uani 1.000000 . .
C9 C 0.0204(4) 0.3391(4) 0.1734(4) 0.0252(17) Uani 1.000000 . .
C8 C -0.0053(5) 0.3377(4) 0.1060(4) 0.036(2) Uani 1.000000 . .
H8 H 0.0308(5) 0.3421(4) 0.0751(4) 0.043(3) Uiso 1.000000 R .
C7 C -0.0824(5) 0.3299(4) 0.0847(5) 0.045(2) Uani 1.000000 . .
H7 H -0.0986(5) 0.3282(4) 0.0391(5) 0.054(3) Uiso 1.000000 R .
C6 C -0.1370(5) 0.3246(4) 0.1289(5) 0.043(2) Uani 1.000000 . .
H6 H -0.1901(5) 0.3201(4) 0.1135(5) 0.052(3) Uiso 1.000000 R .
C5 C -0.1142(4) 0.3259(4) 0.1934(4) 0.037(2) Uani 1.000000 . .
H5 H -0.1516(4) 0.3222(4) 0.2234(4) 0.044(3) Uiso 1.000000 R .
C13 C 0.2546(4) 0.3565(4) 0.0485(4) 0.0291(19) Uani 1.000000 . .
H13 H 0.2014(4) 0.3515(4) 0.0336(4) 0.035(2) Uiso 1.000000 R .
C14 C 0.3077(5) 0.3543(5) 0.0043(4) 0.042(2) Uani 1.000000 . .
H14 H 0.2913(5) 0.3475(5) -0.0407(4) 0.050(3) Uiso 1.000000 R .
C15 C 0.3850(5) 0.3621(4) 0.0252(4) 0.036(2) Uani 1.000000 . .
H15 H 0.4217(5) 0.3604(4) -0.0054(4) 0.043(3) Uiso 1.000000 R .
C16 C 0.4090(5) 0.3722(4) 0.0903(4) 0.0289(19) Uani 1.000000 . .
H16 H 0.4622(5) 0.3781(4) 0.1044(4) 0.035(2) Uiso 1.000000 R .
C39 C 0.0968(4) 0.5182(3) 0.2166(4) 0.0213(17) Uani 1.000000 . .
H39 H 0.0581(4) 0.5390(3) 0.1879(4) 0.026(2) Uiso 1.000000 R .
C38 C 0.0807(4) 0.5078(4) 0.2830(4) 0.0226(17) Uani 1.000000 . .
C29 C 0.1394(4) 0.5055(4) 0.3343(4) 0.0223(17) Uani 1.000000 . .
C30 C 0.1203(4) 0.4960(4) 0.3991(4) 0.0275(18) Uani 1.000000 . .
H30 H 0.1605(4) 0.4930(4) 0.4342(4) 0.033(2) Uiso 1.000000 R .
C31 C 0.0464(4) 0.4911(4) 0.4117(4) 0.033(2) Uani 1.000000 . .
H31 H 0.0357(4) 0.4850(4) 0.4555(4) 0.040(2) Uiso 1.000000 R .
C32 C -0.0153(4) 0.4947(4) 0.3615(4) 0.032(2) Uani 1.000000 . .
C37 C 0.0006(4) 0.5026(4) 0.2961(4) 0.0271(18) Uani 1.000000 . .
C36 C -0.0618(4) 0.5013(4) 0.2462(5) 0.038(2) Uani 1.000000 . .
H36 H -0.0524(4) 0.5055(4) 0.2018(5) 0.046(3) Uiso 1.000000 R .
C35 C -0.1361(5) 0.4942(5) 0.2613(5) 0.052(3) Uani 1.000000 . .
H35 H -0.1772(5) 0.4925(5) 0.2270(5) 0.062(3) Uiso 1.000000 R .
C34 C -0.1520(5) 0.4893(4) 0.3258(5) 0.048(3) Uani 1.000000 . .
H34 H -0.2038(5) 0.4868(4) 0.3354(5) 0.057(3) Uiso 1.000000 R .
C33 C -0.0930(5) 0.4883(4) 0.3751(5) 0.046(2) Uani 1.000000 . .
H33 H -0.1039(5) 0.4833(4) 0.4190(5) 0.055(3) Uiso 1.000000 R .
C46 C 0.3680(4) 0.5391(3) 0.1541(3) 0.0215(17) Uani 1.000000 . .
H46 H 0.3743(4) 0.5611(3) 0.1144(3) 0.026(2) Uiso 1.000000 R .
C47 C 0.4345(4) 0.5356(3) 0.2032(3) 0.0185(16) Uani 1.000000 . .
C56 C 0.4247(4) 0.5353(3) 0.2696(3) 0.0183(16) Uani 1.000000 . .
C55 C 0.4905(4) 0.5398(3) 0.3162(4) 0.0228(17) Uani 1.000000 . .
H55 H 0.4837(4) 0.5410(3) 0.3613(4) 0.027(2) Uiso 1.000000 R .
C54 C 0.5631(4) 0.5425(4) 0.2985(4) 0.0307(19) Uani 1.000000 . .
H54 H 0.6058(4) 0.5459(4) 0.3311(4) 0.037(2) Uiso 1.000000 R .
C53 C 0.5754(4) 0.5402(3) 0.2316(4) 0.0295(19) Uani 1.000000 . .
C52 C 0.6504(5) 0.5411(4) 0.2119(5) 0.043(2) Uani 1.000000 . .
H52 H 0.6934(5) 0.5453(4) 0.2441(5) 0.052(3) Uiso 1.000000 R .
C51 C 0.6624(5) 0.5362(5) 0.1485(5) 0.054(3) Uani 1.000000 . .
H51 H 0.7132(5) 0.5370(5) 0.1364(5) 0.065(3) Uiso 1.000000 R .
C50 C 0.5993(5) 0.5299(5) 0.1009(5) 0.051(3) Uani 1.000000 . .
H50 H 0.6079(5) 0.5258(5) 0.0564(5) 0.062(3) Uiso 1.000000 R .
C49 C 0.5251(5) 0.5294(4) 0.1168(4) 0.033(2) Uani 1.000000 . .
H49 H 0.4833(5) 0.5247(4) 0.0834(4) 0.040(2) Uiso 1.000000 R .
C48 C 0.5106(4) 0.5359(3) 0.1828(4) 0.0237(18) Uani 1.000000 . .
C44 C 0.2510(5) 0.5319(4) 0.0432(4) 0.0306(19) Uani 1.000000 . .
H44 H 0.3015(5) 0.5367(4) 0.0310(4) 0.037(2) Uiso 1.000000 R .
C43 C 0.1886(5) 0.5352(4) -0.0038(4) 0.042(2) Uani 1.000000 . .
H43 H 0.1960(5) 0.5435(4) -0.0480(4) 0.050(3) Uiso 1.000000 R .
C42 C 0.1151(5) 0.5262(5) 0.0135(4) 0.046(2) Uani 1.000000 . .
H42 H 0.0723(5) 0.5279(5) -0.0191(4) 0.055(3) Uiso 1.000000 R .
C41 C 0.1033(5) 0.5150(4) 0.0777(4) 0.035(2) Uani 1.000000 . .
H41 H 0.0527(5) 0.5080(4) 0.0889(4) 0.041(2) Uiso 1.000000 R .
O7 O 0.3453(3) 0.5195(3) 0.4282(2) 0.0390(14) Uani 1.000000 . .
H7a H 0.3501(3) 0.4835(3) 0.4067(2) 0.059(2) 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
Dy1 O6 2.202(5) . ?
Dy1 N6 2.446(6) . ?
Dy1 O5 2.197(5) . ?
Dy1 O3 2.343(5) . ?
Dy1 O4 2.324(5) . ?
Dy1 N5 2.448(6) . ?
Dy1 O7 2.434(5) . ?
Dy2 O1 2.255(5) . ?
Dy2 O2 2.263(5) . ?
Dy2 N1 2.469(6) . ?
Dy2 O3 2.345(5) . ?
Dy2 N4 2.525(6) . ?
Dy2 O4 2.365(5) . ?
Dy2 N2 2.464(6) . ?
Dy2 N3 2.554(6) . ?
O1 C1 1.309(8) . ?
O6 C84 1.308(8) . ?
N6 C74 1.302(9) . ?
N6 C73 1.415(9) . ?
O5 C57 1.298(9) . ?
O2 C28 1.316(8) . ?
N1 C12 1.417(9) . ?
N1 C11 1.301(9) . ?
O3 C29 1.331(8) . ?
N4 C45 1.407(9) . ?
N4 C46 1.295(9) . ?
O4 C56 1.335(8) . ?
C85 H85a 0.9800 . ?
C85 H85b 0.9800 . ?
C85 H85c 0.9800 . ?
C85 O7 1.465(14) . ?
N5 C68 1.430(9) . ?
N5 C67 1.291(9) . ?
N2 C18 1.290(9) . ?
N2 C17 1.423(9) . ?
N3 C40 1.425(9) . ?
N3 C39 1.282(9) . ?
C40 C45 1.402(10) . ?
C40 C41 1.389(10) . ?
C45 C44 1.403(10) . ?
C84 C83 1.428(10) . ?
C84 C75 1.405(10) . ?
C83 H83 0.9500 . ?
C83 C82 1.349(11) . ?
C82 H82 0.9500 . ?
C82 C81 1.416(11) . ?
C81 C80 1.415(11) . ?
C81 C76 1.414(11) . ?
C80 H80 0.9500 . ?
C80 C79 1.363(12) . ?
C79 H79 0.9500 . ?
C79 C78 1.386(12) . ?
C78 H78 0.9500 . ?
C78 C77 1.374(11) . ?
C77 H77 0.9500 . ?
C77 C76 1.418(11) . ?
C76 C75 1.445(10) . ?
C75 C74 1.436(10) . ?
C74 H74 0.9500 . ?
C73 C68 1.405(10) . ?
C73 C72 1.398(10) . ?
C68 C69 1.395(10) . ?
C67 H67 0.9500 . ?
C67 C66 1.439(10) . ?
C66 C57 1.405(10) . ?
C66 C65 1.451(10) . ?
C57 C58 1.435(11) . ?
C58 H58 0.9500 . ?
C58 C59 1.344(11) . ?
C59 H59 0.9500 . ?
C59 C60 1.410(12) . ?
C60 C65 1.418(11) . ?
C60 C61 1.408(11) . ?
C65 C64 1.401(11) . ?
C64 H64 0.9500 . ?
C64 C63 1.370(11) . ?
C63 H63 0.9500 . ?
C63 C62 1.389(13) . ?
C62 H62 0.9500 . ?
C62 C61 1.353(13) . ?
C61 H61 0.9500 . ?
C69 H69 0.9500 . ?
C69 C70 1.375(10) . ?
C70 H70 0.9500 . ?
C70 C71 1.389(11) . ?
C71 H71 0.9500 . ?
C71 C72 1.366(10) . ?
C72 H72 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.431(10) . ?
C19 C20 1.445(10) . ?
C19 C28 1.405(10) . ?
C20 C25 1.417(11) . ?
C20 C21 1.405(10) . ?
C25 C24 1.415(10) . ?
C25 C26 1.415(11) . ?
C24 H24 0.9500 . ?
C24 C23 1.353(12) . ?
C23 H23 0.9500 . ?
C23 C22 1.398(12) . ?
C22 H22 0.9500 . ?
C22 C21 1.370(10) . ?
C21 H21 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.371(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.433(10) . ?
C17 C12 1.391(10) . ?
C17 C16 1.404(10) . ?
C12 C13 1.398(10) . ?
C11 H11 0.9500 . ?
C11 C10 1.432(10) . ?
C10 C1 1.409(10) . ?
C10 C9 1.453(10) . ?
C1 C2 1.433(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.356(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.409(11) . ?
C4 C9 1.414(10) . ?
C4 C5 1.412(10) . ?
C9 C8 1.410(11) . ?
C8 H8 0.9500 . ?
C8 C7 1.378(11) . ?
C7 H7 0.9500 . ?
C7 C6 1.396(13) . ?
C6 H6 0.9500 . ?
C6 C5 1.344(12) . ?
C5 H5 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.371(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(12) . ?
C15 H15 0.9500 . ?
C15 C16 1.375(11) . ?
C16 H16 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.442(10) . ?
C38 C29 1.389(10) . ?
C38 C37 1.459(10) . ?
C29 C30 1.426(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.350(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.411(11) . ?
C32 C37 1.415(11) . ?
C32 C33 1.423(11) . ?
C37 C36 1.412(11) . ?
C36 H36 0.9500 . ?
C36 C35 1.376(11) . ?
C35 H35 0.9500 . ?
C35 C34 1.392(13) . ?
C34 H34 0.9500 . ?
C34 C33 1.365(13) . ?
C33 H33 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.454(10) . ?
C47 C56 1.398(10) . ?
C47 C48 1.439(9) . ?
C56 C55 1.416(10) . ?
C55 H55 0.9500 . ?
C55 C54 1.360(10) . ?
C54 H54 0.9500 . ?
C54 C53 1.418(11) . ?
C53 C52 1.415(11) . ?
C53 C48 1.429(11) . ?
C52 H52 0.9500 . ?
C52 C51 1.349(13) . ?
C51 H51 0.9500 . ?
C51 C50 1.398(14) . ?
C50 H50 0.9500 . ?
C50 C49 1.372(11) . ?
C49 H49 0.9500 . ?
C49 C48 1.417(11) . ?
C44 H44 0.9500 . ?
C44 C43 1.376(11) . ?
C43 H43 0.9500 . ?
C43 C42 1.383(12) . ?
C42 H42 0.9500 . ?
C42 C41 1.380(12) . ?
C41 H41 0.9500 . ?
O7 H7a 0.8701 . ?

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
N6 Dy1 O6 73.62(18) . . ?
O5 Dy1 O6 92.19(19) . . ?
O5 Dy1 N6 122.98(19) . . ?
O3 Dy1 O6 161.84(18) . . ?
O3 Dy1 N6 115.03(17) . . ?
O3 Dy1 O5 95.45(17) . . ?
O4 Dy1 O6 97.64(17) . . ?
O4 Dy1 N6 77.02(17) . . ?
O4 Dy1 O5 159.69(18) . . ?
O4 Dy1 O3 70.37(15) . . ?
N5 Dy1 O6 118.2(2) . . ?
N5 Dy1 N6 66.32(18) . . ?
N5 Dy1 O5 74.02(18) . . ?
N5 Dy1 O3 79.85(17) . . ?
N5 Dy1 O4 115.84(17) . . ?
O7 Dy1 O6 87.10(19) . . ?
O7 Dy1 N6 142.81(18) . . ?
O7 Dy1 O5 88.50(19) . . ?
O7 Dy1 O3 76.67(18) . . ?
O7 Dy1 O4 74.37(17) . . ?
O7 Dy1 N5 149.14(18) . . ?
O2 Dy2 O1 83.80(17) . . ?
N1 Dy2 O1 71.95(17) . . ?
N1 Dy2 O2 119.95(19) . . ?
O3 Dy2 O1 80.65(16) . . ?
O3 Dy2 O2 92.98(17) . . ?
O3 Dy2 N1 133.25(17) . . ?
N4 Dy2 O1 144.41(17) . . ?
N4 Dy2 O2 129.67(17) . . ?
N4 Dy2 N1 79.32(18) . . ?
N4 Dy2 O3 105.63(17) . . ?
O4 Dy2 O1 142.11(16) . . ?
O4 Dy2 O2 75.08(18) . . ?
O4 Dy2 N1 145.94(17) . . ?
O4 Dy2 O3 69.64(15) . . ?
O4 Dy2 N4 68.91(16) . . ?
N2 Dy2 O1 110.59(17) . . ?
N2 Dy2 O2 74.05(18) . . ?
N2 Dy2 N1 65.48(18) . . ?
N2 Dy2 O3 161.25(17) . . ?
N2 Dy2 N4 74.36(17) . . ?
N2 Dy2 O4 93.56(17) . . ?
N3 Dy2 O1 88.18(17) . . ?
N3 Dy2 O2 161.36(18) . . ?
N3 Dy2 N1 72.86(18) . . ?
N3 Dy2 O3 69.06(17) . . ?
N3 Dy2 N4 63.13(17) . . ?
N3 Dy2 O4 101.98(17) . . ?
N3 Dy2 N2 124.58(18) . . ?
C1 O1 Dy2 128.9(4) . . ?
C84 O6 Dy1 132.8(4) . . ?
C74 N6 Dy1 125.7(5) . . ?
C73 N6 Dy1 114.6(4) . . ?
C73 N6 C74 119.3(6) . . ?
C57 O5 Dy1 137.4(5) . . ?
C28 O2 Dy2 135.8(4) . . ?
C12 N1 Dy2 114.2(4) . . ?
C11 N1 Dy2 125.9(5) . . ?
C11 N1 C12 119.7(6) . . ?
Dy2 O3 Dy1 109.89(17) . . ?
C29 O3 Dy1 126.3(4) . . ?
C29 O3 Dy2 122.5(4) . . ?
C45 N4 Dy2 116.8(4) . . ?
C46 N4 Dy2 123.0(5) . . ?
C46 N4 C45 119.9(6) . . ?
Dy2 O4 Dy1 109.88(18) . . ?
C56 O4 Dy1 132.1(4) . . ?
C56 O4 Dy2 117.9(4) . . ?
H85b C85 H85a 109.5 . . ?
H85c C85 H85a 109.5 . . ?
H85c C85 H85b 109.5 . . ?
C68 N5 Dy1 115.2(4) . . ?
C67 N5 Dy1 127.1(5) . . ?
C67 N5 C68 117.6(6) . . ?
C18 N2 Dy2 128.0(5) . . ?
C17 N2 Dy2 113.6(4) . . ?
C17 N2 C18 118.4(6) . . ?
C40 N3 Dy2 114.9(4) . . ?
C39 N3 Dy2 125.7(5) . . ?
C39 N3 C40 119.3(6) . . ?
C45 C40 N3 116.3(6) . . ?
C41 C40 N3 123.5(7) . . ?
C41 C40 C45 120.2(7) . . ?
C40 C45 N4 116.4(6) . . ?
C44 C45 N4 124.8(6) . . ?
C44 C45 C40 118.7(7) . . ?
C83 C84 O6 118.7(7) . . ?
C75 C84 O6 123.9(6) . . ?
C75 C84 C83 117.4(7) . . ?
H83 C83 C84 118.8(5) . . ?
C82 C83 C84 122.4(8) . . ?
C82 C83 H83 118.8(5) . . ?
H82 C82 C83 119.4(5) . . ?
C81 C82 C83 121.3(7) . . ?
C81 C82 H82 119.4(4) . . ?
C80 C81 C82 121.8(7) . . ?
C76 C81 C82 118.7(7) . . ?
C76 C81 C80 119.4(8) . . ?
H80 C80 C81 119.2(5) . . ?
C79 C80 C81 121.6(8) . . ?
C79 C80 H80 119.2(5) . . ?
H79 C79 C80 120.4(5) . . ?
C78 C79 C80 119.2(8) . . ?
C78 C79 H79 120.4(5) . . ?
H78 C78 C79 119.5(5) . . ?
C77 C78 C79 121.1(8) . . ?
C77 C78 H78 119.5(5) . . ?
H77 C77 C78 119.4(5) . . ?
C76 C77 C78 121.3(8) . . ?
C76 C77 H77 119.4(4) . . ?
C77 C76 C81 117.3(7) . . ?
C75 C76 C81 119.3(7) . . ?
C75 C76 C77 123.4(7) . . ?
C76 C75 C84 120.4(6) . . ?
C74 C75 C84 120.8(6) . . ?
C74 C75 C76 118.8(7) . . ?
C75 C74 N6 127.4(7) . . ?
H74 C74 N6 116.3(4) . . ?
H74 C74 C75 116.3(4) . . ?
C68 C73 N6 117.3(6) . . ?
C72 C73 N6 124.6(6) . . ?
C72 C73 C68 118.0(7) . . ?
C73 C68 N5 115.8(6) . . ?
C69 C68 N5 124.8(6) . . ?
C69 C68 C73 119.3(7) . . ?
H67 C67 N5 115.9(4) . . ?
C66 C67 N5 128.2(7) . . ?
C66 C67 H67 115.9(4) . . ?
C57 C66 C67 121.1(6) . . ?
C65 C66 C67 118.0(7) . . ?
C65 C66 C57 120.7(6) . . ?
C66 C57 O5 123.8(6) . . ?
C58 C57 O5 119.0(7) . . ?
C58 C57 C66 117.2(7) . . ?
H58 C58 C57 118.9(5) . . ?
C59 C58 C57 122.2(8) . . ?
C59 C58 H58 118.9(5) . . ?
H59 C59 C58 118.9(5) . . ?
C60 C59 C58 122.2(8) . . ?
C60 C59 H59 118.9(5) . . ?
C65 C60 C59 118.5(7) . . ?
C61 C60 C59 122.5(8) . . ?
C61 C60 C65 119.0(8) . . ?
C60 C65 C66 119.1(7) . . ?
C64 C65 C66 124.0(7) . . ?
C64 C65 C60 116.9(7) . . ?
H64 C64 C65 118.5(4) . . ?
C63 C64 C65 123.0(8) . . ?
C63 C64 H64 118.5(5) . . ?
H63 C63 C64 120.4(5) . . ?
C62 C63 C64 119.2(9) . . ?
C62 C63 H63 120.4(5) . . ?
H62 C62 C63 120.0(5) . . ?
C61 C62 C63 120.0(8) . . ?
C61 C62 H62 120.0(5) . . ?
C62 C61 C60 121.9(8) . . ?
H61 C61 C60 119.1(5) . . ?
H61 C61 C62 119.1(5) . . ?
H69 C69 C68 119.4(4) . . ?
C70 C69 C68 121.2(7) . . ?
C70 C69 H69 119.4(5) . . ?
H70 C70 C69 120.2(5) . . ?
C71 C70 C69 119.7(7) . . ?
C71 C70 H70 120.2(5) . . ?
H71 C71 C70 120.2(5) . . ?
C72 C71 C70 119.7(7) . . ?
C72 C71 H71 120.2(4) . . ?
C71 C72 C73 122.0(7) . . ?
H72 C72 C73 119.0(4) . . ?
H72 C72 C71 119.0(4) . . ?
H18 C18 N2 115.8(4) . . ?
C19 C18 N2 128.4(7) . . ?
C19 C18 H18 115.8(4) . . ?
C20 C19 C18 118.0(6) . . ?
C28 C19 C18 122.0(6) . . ?
C28 C19 C20 119.9(6) . . ?
C25 C20 C19 119.9(7) . . ?
C21 C20 C19 123.2(7) . . ?
C21 C20 C25 116.9(7) . . ?
C24 C25 C20 119.8(7) . . ?
C26 C25 C20 118.9(7) . . ?
C26 C25 C24 121.3(7) . . ?
H24 C24 C25 119.4(5) . . ?
C23 C24 C25 121.2(8) . . ?
C23 C24 H24 119.4(5) . . ?
H23 C23 C24 120.2(5) . . ?
C22 C23 C24 119.6(7) . . ?
C22 C23 H23 120.2(5) . . ?
H22 C22 C23 119.9(5) . . ?
C21 C22 C23 120.2(8) . . ?
C21 C22 H22 119.9(5) . . ?
C22 C21 C20 122.2(8) . . ?
H21 C21 C20 118.9(4) . . ?
H21 C21 C22 118.9(5) . . ?
H26 C26 C25 119.6(4) . . ?
C27 C26 C25 120.8(7) . . ?
C27 C26 H26 119.6(5) . . ?
H27 C27 C26 119.0(5) . . ?
C28 C27 C26 122.1(7) . . ?
C28 C27 H27 119.0(4) . . ?
C19 C28 O2 124.4(7) . . ?
C27 C28 O2 117.6(7) . . ?
C27 C28 C19 118.0(7) . . ?
C12 C17 N2 117.0(6) . . ?
C16 C17 N2 123.5(6) . . ?
C16 C17 C12 119.4(7) . . ?
C17 C12 N1 116.4(6) . . ?
C13 C12 N1 124.4(7) . . ?
C13 C12 C17 119.0(6) . . ?
H11 C11 N1 117.2(4) . . ?
C10 C11 N1 125.6(6) . . ?
C10 C11 H11 117.2(4) . . ?
C1 C10 C11 121.2(6) . . ?
C9 C10 C11 119.1(6) . . ?
C9 C10 C1 119.6(6) . . ?
C10 C1 O1 123.2(6) . . ?
C2 C1 O1 118.9(6) . . ?
C2 C1 C10 117.8(6) . . ?
H2 C2 C1 119.0(4) . . ?
C3 C2 C1 122.0(7) . . ?
C3 C2 H2 119.0(5) . . ?
H3 C3 C2 119.2(5) . . ?
C4 C3 C2 121.7(7) . . ?
C4 C3 H3 119.2(4) . . ?
C9 C4 C3 118.5(7) . . ?
C5 C4 C3 121.3(7) . . ?
C5 C4 C9 120.1(7) . . ?
C4 C9 C10 120.0(7) . . ?
C8 C9 C10 122.5(7) . . ?
C8 C9 C4 117.5(7) . . ?
H8 C8 C9 119.7(5) . . ?
C7 C8 C9 120.6(8) . . ?
C7 C8 H8 119.7(6) . . ?
H7 C7 C8 119.4(6) . . ?
C6 C7 C8 121.1(8) . . ?
C6 C7 H7 119.4(5) . . ?
H6 C6 C7 120.2(5) . . ?
C5 C6 C7 119.7(8) . . ?
C5 C6 H6 120.2(5) . . ?
C6 C5 C4 121.1(8) . . ?
H5 C5 C4 119.5(5) . . ?
H5 C5 C6 119.5(5) . . ?
H13 C13 C12 119.5(4) . . ?
C14 C13 C12 120.9(7) . . ?
C14 C13 H13 119.5(5) . . ?
H14 C14 C13 119.9(5) . . ?
C15 C14 C13 120.1(8) . . ?
C15 C14 H14 119.9(5) . . ?
H15 C15 C14 119.9(5) . . ?
C16 C15 C14 120.1(7) . . ?
C16 C15 H15 119.9(5) . . ?
C15 C16 C17 120.4(7) . . ?
H16 C16 C17 119.8(4) . . ?
H16 C16 C15 119.8(5) . . ?
H39 C39 N3 117.1(4) . . ?
C38 C39 N3 125.7(7) . . ?
C38 C39 H39 117.1(4) . . ?
C29 C38 C39 121.3(6) . . ?
C37 C38 C39 118.7(6) . . ?
C37 C38 C29 120.0(7) . . ?
C38 C29 O3 122.0(6) . . ?
C30 C29 O3 118.9(6) . . ?
C30 C29 C38 119.1(6) . . ?
H30 C30 C29 119.3(4) . . ?
C31 C30 C29 121.3(7) . . ?
C31 C30 H30 119.3(5) . . ?
H31 C31 C30 119.2(5) . . ?
C32 C31 C30 121.6(7) . . ?
C32 C31 H31 119.2(4) . . ?
C37 C32 C31 119.3(7) . . ?
C33 C32 C31 121.2(8) . . ?
C33 C32 C37 119.5(8) . . ?
C32 C37 C38 118.6(7) . . ?
C36 C37 C38 123.1(7) . . ?
C36 C37 C32 118.3(7) . . ?
H36 C36 C37 119.7(5) . . ?
C35 C36 C37 120.5(9) . . ?
C35 C36 H36 119.7(6) . . ?
H35 C35 C36 119.4(6) . . ?
C34 C35 C36 121.2(9) . . ?
C34 C35 H35 119.4(5) . . ?
H34 C34 C35 120.1(5) . . ?
C33 C34 C35 119.8(8) . . ?
C33 C34 H34 120.1(5) . . ?
C34 C33 C32 120.6(9) . . ?
H33 C33 C32 119.7(6) . . ?
H33 C33 C34 119.7(5) . . ?
H46 C46 N4 117.4(4) . . ?
C47 C46 N4 125.2(6) . . ?
C47 C46 H46 117.4(4) . . ?
C56 C47 C46 120.3(6) . . ?
C48 C47 C46 119.3(6) . . ?
C48 C47 C56 120.3(6) . . ?
C47 C56 O4 121.9(6) . . ?
C55 C56 O4 119.1(6) . . ?
C55 C56 C47 119.0(6) . . ?
H55 C55 C56 119.0(4) . . ?
C54 C55 C56 122.1(7) . . ?
C54 C55 H55 119.0(5) . . ?
H54 C54 C55 119.7(5) . . ?
C53 C54 C55 120.5(7) . . ?
C53 C54 H54 119.7(4) . . ?
C52 C53 C54 121.6(8) . . ?
C48 C53 C54 119.3(7) . . ?
C48 C53 C52 119.0(8) . . ?
H52 C52 C53 119.1(5) . . ?
C51 C52 C53 121.7(9) . . ?
C51 C52 H52 119.1(5) . . ?
H51 C51 C52 120.3(5) . . ?
C50 C51 C52 119.3(8) . . ?
C50 C51 H51 120.3(5) . . ?
H50 C50 C51 119.1(5) . . ?
C49 C50 C51 121.7(9) . . ?
C49 C50 H50 119.1(6) . . ?
H49 C49 C50 119.9(6) . . ?
C48 C49 C50 120.2(8) . . ?
C48 C49 H49 119.9(4) . . ?
C53 C48 C47 118.7(7) . . ?
C49 C48 C47 123.3(7) . . ?
C49 C48 C53 117.9(7) . . ?
H44 C44 C45 119.6(4) . . ?
C43 C44 C45 120.8(8) . . ?
C43 C44 H44 119.6(5) . . ?
H43 C43 C44 120.1(5) . . ?
C42 C43 C44 119.7(8) . . ?
C42 C43 H43 120.1(5) . . ?
H42 C42 C43 119.6(5) . . ?
C41 C42 C43 120.8(8) . . ?
C41 C42 H42 119.6(5) . . ?
C42 C41 C40 119.8(8) . . ?
H41 C41 C40 120.1(5) . . ?
H41 C41 C42 120.1(5) . . ?
H7a O7 Dy1 109.5 . . ?

_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 0.347 0.204 0.465 322.5 105.0 2DCM/1H2O
2 0.347 0.296 0.965 322.5 101.1 2DCM/1H2O
3 -0.347 0.704 0.035 322.5 102.0 2DCM/1H2O
4 -0.347 0.796 0.535 322.5 98.2 2DCM/1H2O


_olex2_exptl_crystal_mounting_method 
'a suitable crystal was selected and mounted on a glass fiber using n-paratone oil'
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_SHFSU01_Dy2L3_final         
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: The presence of a two heavy Dy atoms, as well as residual 
unresolved twinning resulted in a non-convergent coordinating methanol
carbon atom. Growing better crystals was attempted, 
but the best solution was selected.
;
_vrf_PLAT080_Dy2L3_final         
;
PROBLEM: Maximum Shift/Error ............................       6.81 Why ? 
RESPONSE: The presence of a two heavy Dy atoms, as well as residual 
unresolved twinning resulted in a non-convergent coordinating methanol
carbon atom. Growing better crystals was attempted, 
but the best solution was selected.
;
_vrf_PLAT201_Dy2L3_final         
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          3 Report
RESPONSE: Residual unresolved twinning resulted in a non-convergent 
coordinating methanol carbon atom. Growing better crystals was attempted, 
but the best solution was selected.
;
_vrf_PLAT220_Dy2L3_final         
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        6.1 Ratio 
RESPONSE: Residual unresolved twinning resulted in a non-convergent 
coordinating methanol carbon atom. Growing better crystals was attempted, 
but the best solution was selected.
;
# end Validation Reply Form
_refine_special_details          ', Olex Solvent Mask'
####################################################################### 
# 
# 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_NAK042017_0m
_database_code_depnum_ccdc_archive 'CCDC 1555027'
_audit_update_record             
;
2017-06-08 deposited with the CCDC.
2017-12-20 downloaded from the CCDC.
;
_audit_creation_date             2017-05-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_formula_moiety         'C85 H58 Ho2 N6 O7, 2(C H4 O)'
_chemical_formula_sum            'C87 H66 Ho2 N6 O9'
_chemical_formula_weight         1669.39
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
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'
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'
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'
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'

_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                   10.3525(1)
_cell_length_b                   17.6031(2)
_cell_length_c                   18.9169(2)
_cell_angle_alpha                82.6930(6)
_cell_angle_beta                 86.1741(6)
_cell_angle_gamma                82.4147(6)
_cell_volume                     3385.05(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9705
_cell_measurement_temperature    180.65
_cell_measurement_theta_max      30.440
_cell_measurement_theta_min      2.325
_exptl_absorpt_coefficient_mu    2.390
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.0620 before and 0.0417 after correction.
The Ratio of minimum to maximum transmission is 0.8510.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.6377
_exptl_crystal_description       block
_exptl_crystal_F_000             1672.5761
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            127024
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         1.50
_diffrn_ambient_temperature      180.65
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9985
_diffrn_measurement_device_type  'Bruker APEX 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              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              25
_reflns_limit_k_min              -24
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                16856
_reflns_number_total             20696
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         3.2267
_refine_diff_density_min         -1.8970
_refine_diff_density_rms         0.1696
_refine_ls_d_res_high            0.6992
_refine_ls_d_res_low             13.5550
_refine_ls_goodness_of_fit_ref   1.1538
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    125
_refine_ls_number_parameters     944
_refine_ls_number_reflns         20696
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.1537
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0202P)²+5.2393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0675
_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. Restrained distances
 O7-H7
 0.87 with sigma of 0.01
 C85-H7
 1.863295 with sigma of 0.02
 Ho2-H7
 2.957705 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C55(H55), C46(H46), C30(H30), C72(H72), C74(H74), C67(H67), C39(H39),
 C54(H54), C18(H18), C13(H13), C44(H44), C11(H11), C69(H69), C31(H31), C71(H71),
  C83(H83), C41(H41), C43(H43), C36(H36), C6(H6), C16(H16), C82(H82), C77(H77),
 C70(H70), C42(H42), C78(H78), C21(H21), C52(H52), C22(H22), C2(H2), C58(H58),
 C3(H3), C8(H8), C27(H27), C26(H26), C15(H15), C49(H49), C62(H62), C5(H5),
 C59(H59), C80(H80), C14(H14), C24(H24), C33(H33), C23(H23), C63(H63), C79(H79),
  C7(H7a), C50(H50), C51(H51), C64(H64), C35(H35), C61(H61), C34(H34)
3.b Idealised Me refined as rotating group:
 C85(H85a,H85b,H85c), C86(H86a,H86b,H86c), C87(H87a,H87b,H87c)
3.c Idealised tetrahedral OH refined as rotating group:
 O8(H8a), O9(H9)
;
_atom_sites_solution_primary     direct
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 0.261907(10) 0.777132(6) 0.263058(6) 0.01439(3) Uani 1.000000 .
Ho2 Ho 0.607349(11) 0.785742(6) 0.175380(6) 0.01540(3) Uani 1.000000 D
O4 O 0.43415(17) 0.85157(9) 0.23786(9) 0.0163(3) Uani 1.000000 .
O3 O 0.43136(17) 0.71439(9) 0.19452(9) 0.0156(3) Uani 1.000000 .
N4 N 0.3616(2) 0.79846(11) 0.37652(11) 0.0158(4) Uani 1.000000 .
N5 N 0.7139(2) 0.66638(12) 0.23881(12) 0.0183(4) Uani 1.000000 .
N3 N 0.3705(2) 0.65811(11) 0.33674(11) 0.0166(4) Uani 1.000000 .
C47 C 0.4130(2) 0.92818(13) 0.33460(13) 0.0156(5) Uani 1.000000 .
N6 N 0.7103(2) 0.80506(12) 0.28320(11) 0.0172(4) Uani 1.000000 .
C56 C 0.4321(2) 0.91955(13) 0.26163(13) 0.0156(4) Uani 1.000000 .
O2 O 0.18293(19) 0.85942(10) 0.17186(10) 0.0228(4) Uani 1.000000 .
C38 C 0.4296(2) 0.58048(14) 0.23918(14) 0.0173(5) Uani 1.000000 .
O1 O 0.15548(18) 0.69616(11) 0.21336(10) 0.0205(4) Uani 1.000000 .
C29 C 0.4330(2) 0.64088(13) 0.18309(13) 0.0162(5) Uani 1.000000 .
C55 C 0.4551(2) 0.98468(14) 0.21133(14) 0.0195(5) Uani 1.000000 .
H55 H 0.4685(2) 0.97860(14) 0.16209(14) 0.0234(6) Uiso 1.000000 R
C46 C 0.4045(2) 0.86145(14) 0.38731(13) 0.0168(5) Uani 1.000000 .
H46 H 0.4328(2) 0.86426(14) 0.43356(13) 0.0201(6) Uiso 1.000000 R
C40 C 0.3682(2) 0.66229(14) 0.41127(13) 0.0177(5) Uani 1.000000 .
N2 N 0.1191(2) 0.88102(12) 0.31339(12) 0.0179(4) Uani 1.000000 .
C81 C 0.7968(3) 1.07470(15) 0.23142(17) 0.0250(6) Uani 1.000000 .
C75 C 0.7600(2) 0.93725(14) 0.24983(14) 0.0189(5) Uani 1.000000 .
C45 C 0.3641(2) 0.73626(14) 0.43248(13) 0.0168(5) Uani 1.000000 .
N1 N 0.0922(2) 0.73167(12) 0.35093(11) 0.0165(4) Uani 1.000000 .
O7 O 0.4913(2) 0.85135(12) 0.07626(11) 0.0288(4) Uani 1.000000 D
H7 H 0.425(2) 0.8341(16) 0.0608(12) 0.0432(7) Uiso 1.000000 DR
C68 C 0.7160(2) 0.66813(14) 0.31352(14) 0.0178(5) Uani 1.000000 .
C84 C 0.7562(3) 0.93787(15) 0.17524(15) 0.0207(5) Uani 1.000000 .
C30 C 0.4419(3) 0.62320(15) 0.11157(14) 0.0218(5) Uani 1.000000 .
H30 H 0.4436(3) 0.66388(15) 0.07349(14) 0.0262(6) Uiso 1.000000 R
O5 O 0.7037(2) 0.71786(11) 0.09334(10) 0.0244(4) Uani 1.000000 .
C37 C 0.4374(3) 0.50153(14) 0.22366(15) 0.0216(5) Uani 1.000000 .
C72 C 0.7049(3) 0.74702(16) 0.41042(14) 0.0223(5) Uani 1.000000 .
H72 H 0.7001(3) 0.79633(16) 0.42652(14) 0.0267(6) Uiso 1.000000 R
C48 C 0.4127(2) 1.00373(14) 0.35718(15) 0.0197(5) Uani 1.000000 .
C74 C 0.7536(2) 0.86755(14) 0.29738(14) 0.0184(5) Uani 1.000000 .
H74 H 0.7838(2) 0.86671(14) 0.34384(14) 0.0221(6) Uiso 1.000000 R
C67 C 0.7604(3) 0.60223(15) 0.21310(15) 0.0219(5) Uani 1.000000 .
H67 H 0.7959(3) 0.56107(15) 0.24645(15) 0.0263(6) Uiso 1.000000 R
C39 C 0.4221(2) 0.59490(14) 0.31297(14) 0.0180(5) Uani 1.000000 .
H39 H 0.4583(2) 0.55443(14) 0.34679(14) 0.0216(6) Uiso 1.000000 R
C4 C 0.0579(3) 0.47661(15) 0.27933(15) 0.0244(6) Uani 1.000000 .
C66 C 0.7639(3) 0.58691(15) 0.14058(15) 0.0216(5) Uani 1.000000 .
C53 C 0.4374(3) 1.06688(14) 0.30601(16) 0.0218(5) Uani 1.000000 .
C54 C 0.4579(3) 1.05525(15) 0.23281(16) 0.0233(5) Uani 1.000000 .
H54 H 0.4739(3) 1.09757(15) 0.19833(16) 0.0279(7) Uiso 1.000000 R
C18 C 0.0989(3) 0.95293(15) 0.28520(15) 0.0206(5) Uani 1.000000 .
H18 H 0.0541(3) 0.98883(15) 0.31466(15) 0.0247(6) Uiso 1.000000 R
C12 C 0.0496(2) 0.78258(14) 0.40282(13) 0.0167(5) Uani 1.000000 .
C1 C 0.1203(2) 0.62860(15) 0.23651(15) 0.0203(5) Uani 1.000000 .
C17 C 0.0662(2) 0.86053(14) 0.38335(13) 0.0175(5) Uani 1.000000 .
C28 C 0.1667(3) 0.93382(15) 0.16001(14) 0.0208(5) Uani 1.000000 .
O6 O 0.72756(19) 0.87987(11) 0.14566(10) 0.0235(4) Uani 1.000000 .
C73 C 0.7119(2) 0.74124(14) 0.33736(13) 0.0170(5) Uani 1.000000 .
C9 C 0.0448(3) 0.53061(15) 0.32981(15) 0.0217(5) Uani 1.000000 .
C32 C 0.4470(3) 0.48650(15) 0.15141(16) 0.0247(6) Uani 1.000000 .
C10 C 0.0746(2) 0.60850(14) 0.30742(14) 0.0180(5) Uani 1.000000 .
C13 C -0.0008(3) 0.75938(16) 0.47140(14) 0.0238(5) Uani 1.000000 .
H13 H -0.0105(3) 0.70654(16) 0.48511(14) 0.0286(7) Uiso 1.000000 R
C20 C 0.1372(3) 1.06561(15) 0.19778(15) 0.0213(5) Uani 1.000000 .
C76 C 0.7757(2) 1.00764(15) 0.27887(15) 0.0212(5) Uani 1.000000 .
C44 C 0.3579(3) 0.74482(16) 0.50522(14) 0.0242(5) Uani 1.000000 .
H44 H 0.3530(3) 0.79486(16) 0.51979(14) 0.0291(7) Uiso 1.000000 R
C11 C 0.0449(2) 0.66619(14) 0.35551(14) 0.0179(5) Uani 1.000000 .
H11 H -0.0153(2) 0.65544(14) 0.39450(14) 0.0214(6) Uiso 1.000000 R
C65 C 0.7962(3) 0.50751(16) 0.12520(17) 0.0271(6) Uani 1.000000 .
C69 C 0.7149(3) 0.60295(15) 0.36436(15) 0.0241(5) Uani 1.000000 .
H69 H 0.7175(3) 0.55340(15) 0.34904(15) 0.0290(7) Uiso 1.000000 R
C31 C 0.4480(3) 0.54916(16) 0.09645(16) 0.0253(6) Uani 1.000000 .
H31 H 0.4530(3) 0.53933(16) 0.04805(16) 0.0303(7) Uiso 1.000000 R
C57 C 0.7432(3) 0.64652(16) 0.08380(15) 0.0229(5) Uani 1.000000 .
C71 C 0.7050(3) 0.68169(17) 0.45981(15) 0.0268(6) Uani 1.000000 .
H71 H 0.7016(3) 0.68620(17) 0.50943(15) 0.0322(7) Uiso 1.000000 R
C83 C 0.7864(3) 1.00534(17) 0.12951(16) 0.0274(6) Uani 1.000000 .
H83 H 0.7927(3) 1.00448(17) 0.07928(16) 0.0328(7) Uiso 1.000000 R
C41 C 0.3655(3) 0.59872(16) 0.46335(15) 0.0271(6) Uani 1.000000 .
H41 H 0.3658(3) 0.54870(16) 0.44946(15) 0.0325(7) Uiso 1.000000 R
C43 C 0.3589(3) 0.68100(17) 0.55597(15) 0.0298(6) Uani 1.000000 .
H43 H 0.3571(3) 0.68710(17) 0.60522(15) 0.0358(8) Uiso 1.000000 R
C36 C 0.4294(4) 0.43835(16) 0.27733(17) 0.0354(7) Uani 1.000000 .
H36 H 0.4212(4) 0.44697(16) 0.32608(17) 0.0425(9) Uiso 1.000000 R
C6 C -0.0179(4) 0.37816(18) 0.36830(19) 0.0468(10) Uani 1.000000 .
H6 H -0.0401(4) 0.32739(18) 0.38124(19) 0.0562(12) Uiso 1.000000 R
C16 C 0.0335(3) 0.91238(16) 0.43389(16) 0.0301(6) Uani 1.000000 .
H16 H 0.0476(3) 0.96483(16) 0.42201(16) 0.0361(8) Uiso 1.000000 R
C60 C 0.8208(3) 0.49232(18) 0.05327(18) 0.0338(7) Uani 1.000000 .
C82 C 0.8060(3) 1.07030(17) 0.15664(17) 0.0288(6) Uani 1.000000 .
H82 H 0.8263(3) 1.11395(17) 0.12497(17) 0.0346(7) Uiso 1.000000 R
C19 C 0.1375(2) 0.98275(14) 0.21448(14) 0.0197(5) Uani 1.000000 .
C77 C 0.7651(3) 1.01468(17) 0.35268(16) 0.0274(6) Uani 1.000000 .
H77 H 0.7484(3) 0.97125(17) 0.38562(16) 0.0329(7) Uiso 1.000000 R
C70 C 0.7100(3) 0.60977(17) 0.43651(16) 0.0289(6) Uani 1.000000 .
H70 H 0.7101(3) 0.56495(17) 0.47029(16) 0.0347(7) Uiso 1.000000 R
C42 C 0.3624(3) 0.60788(17) 0.53500(16) 0.0328(7) Uani 1.000000 .
H42 H 0.3627(3) 0.56406(17) 0.56997(16) 0.0394(8) Uiso 1.000000 R
C78 C 0.7786(3) 1.08294(18) 0.37792(19) 0.0343(7) Uani 1.000000 .
H78 H 0.7729(3) 1.08549(18) 0.42791(19) 0.0411(8) Uiso 1.000000 R
C21 C 0.1314(3) 1.11590(16) 0.25062(17) 0.0279(6) Uani 1.000000 .
H21 H 0.1234(3) 1.09548(16) 0.29945(17) 0.0335(7) Uiso 1.000000 R
C52 C 0.4369(3) 1.14088(16) 0.32767(19) 0.0318(7) Uani 1.000000 .
H52 H 0.4549(3) 1.18285(16) 0.29324(19) 0.0381(8) Uiso 1.000000 R
C22 C 0.1369(3) 1.19397(17) 0.23323(18) 0.0337(7) Uani 1.000000 .
H22 H 0.1328(3) 1.22649(17) 0.26994(18) 0.0404(8) Uiso 1.000000 R
C2 C 0.1259(3) 0.57295(17) 0.18666(15) 0.0260(6) Uani 1.000000 .
H2 H 0.1503(3) 0.58747(17) 0.13800(15) 0.0312(7) Uiso 1.000000 R
C58 C 0.7671(3) 0.62854(19) 0.01213(17) 0.0351(7) Uani 1.000000 .
H58 H 0.7561(3) 0.66868(19) -0.02640(17) 0.0421(9) Uiso 1.000000 R
C3 C 0.0975(3) 0.50046(17) 0.20733(16) 0.0284(6) Uani 1.000000 .
H3 H 0.1039(3) 0.46478(17) 0.17318(16) 0.0341(7) Uiso 1.000000 R
C8 C 0.0022(3) 0.50436(17) 0.40016(16) 0.0331(7) Uani 1.000000 .
H8 H -0.0031(3) 0.53822(17) 0.43583(16) 0.0398(8) Uiso 1.000000 R
C27 C 0.1728(3) 0.97003(17) 0.08725(16) 0.0274(6) Uani 1.000000 .
H27 H 0.1833(3) 0.93858(17) 0.04950(16) 0.0328(7) Uiso 1.000000 R
C26 C 0.1640(3) 1.04764(17) 0.07137(16) 0.0314(7) Uani 1.000000 .
H26 H 0.1663(3) 1.06931(17) 0.02274(16) 0.0377(8) Uiso 1.000000 R
C15 C -0.0189(4) 0.88848(18) 0.50065(17) 0.0353(7) Uani 1.000000 .
H15 H -0.0429(4) 0.92476(18) 0.53381(17) 0.0424(9) Uiso 1.000000 R
C25 C 0.1512(3) 1.09794(16) 0.12587(16) 0.0268(6) Uani 1.000000 .
C49 C 0.3841(3) 1.01825(17) 0.42885(16) 0.0297(6) Uani 1.000000 .
H49 H 0.3649(3) 0.97728(17) 0.46413(16) 0.0356(8) Uiso 1.000000 R
C62 C 0.8650(4) 0.3555(2) 0.0905(2) 0.0519(11) Uani 1.000000 .
H62 H 0.8916(4) 0.3045(2) 0.0795(2) 0.0622(13) Uiso 1.000000 R
C5 C 0.0280(4) 0.40057(17) 0.30045(18) 0.0361(7) Uani 1.000000 .
H5 H 0.0401(4) 0.36431(17) 0.26671(18) 0.0434(9) Uiso 1.000000 R
C59 C 0.8055(4) 0.5548(2) -0.00163(18) 0.0410(8) Uani 1.000000 .
H59 H 0.8227(4) 0.5448(2) -0.04978(18) 0.0492(10) Uiso 1.000000 R
C80 C 0.8085(3) 1.14408(17) 0.2592(2) 0.0365(7) Uani 1.000000 .
H80 H 0.8223(3) 1.18875(17) 0.2272(2) 0.0438(9) Uiso 1.000000 R
C14 C -0.0365(3) 0.81208(17) 0.51953(15) 0.0292(6) Uani 1.000000 .
H14 H -0.0731(3) 0.79581(17) 0.56548(15) 0.0350(7) Uiso 1.000000 R
C24 C 0.1556(3) 1.17816(18) 0.10955(18) 0.0353(7) Uani 1.000000 .
H24 H 0.1638(3) 1.19967(18) 0.06104(18) 0.0424(9) Uiso 1.000000 R
C33 C 0.4505(4) 0.40951(17) 0.13562(18) 0.0362(7) Uani 1.000000 .
H33 H 0.4572(4) 0.39945(17) 0.08726(18) 0.0435(9) Uiso 1.000000 R
C23 C 0.1485(3) 1.22534(17) 0.16176(19) 0.0369(7) Uani 1.000000 .
H23 H 0.1513(3) 1.27917(17) 0.14970(19) 0.0443(9) Uiso 1.000000 R
C63 C 0.8352(4) 0.36940(19) 0.1606(2) 0.0495(10) Uani 1.000000 .
H63 H 0.8390(4) 0.32720(19) 0.1974(2) 0.0594(12) Uiso 1.000000 R
C79 C 0.8004(3) 1.14856(19) 0.3312(2) 0.0406(8) Uani 1.000000 .
H79 H 0.8096(3) 1.19555(19) 0.3490(2) 0.0487(10) Uiso 1.000000 R
C7 C -0.0318(4) 0.43109(19) 0.41849(18) 0.0432(9) Uani 1.000000 .
H7a H -0.0649(4) 0.41634(19) 0.46558(18) 0.0519(11) Uiso 1.000000 R
C50 C 0.3838(4) 1.09135(18) 0.44784(19) 0.0369(7) Uani 1.000000 .
H50 H 0.3646(4) 1.09994(18) 0.49621(19) 0.0443(9) Uiso 1.000000 R
C51 C 0.4110(3) 1.15288(17) 0.3975(2) 0.0383(8) Uani 1.000000 .
H51 H 0.4115(3) 1.20275(17) 0.4116(2) 0.0460(9) Uiso 1.000000 R
C64 C 0.7999(4) 0.44357(17) 0.1779(2) 0.0383(8) Uani 1.000000 .
H64 H 0.7778(4) 0.45139(17) 0.2262(2) 0.0460(9) Uiso 1.000000 R
C35 C 0.4332(5) 0.36425(18) 0.2597(2) 0.0519(11) Uani 1.000000 .
H35 H 0.4283(5) 0.32254(18) 0.2966(2) 0.0623(13) Uiso 1.000000 R
C85 C 0.5477(5) 0.8943(3) 0.0163(2) 0.0576(12) Uani 1.000000 D
H85a H 0.609(2) 0.8595(4) -0.0103(10) 0.0864(18) Uiso 1.000000 GR
H85b H 0.4787(5) 0.9199(15) -0.0147(9) 0.0864(18) Uiso 1.000000 GR
H85c H 0.595(3) 0.9333(12) 0.0324(2) 0.0864(18) Uiso 1.000000 GR
C61 C 0.8557(4) 0.4154(2) 0.0381(2) 0.0475(9) Uani 1.000000 .
H61 H 0.8731(4) 0.4056(2) -0.0101(2) 0.0570(11) Uiso 1.000000 R
O9 O 0.1309(2) 0.73470(14) 0.06987(12) 0.0383(5) Uani 1.000000 .
O8 O 0.3186(2) 0.80536(15) 0.00030(13) 0.0411(6) Uani 1.000000 .
C86 C 0.3838(4) 0.7628(2) -0.0532(2) 0.0467(9) Uani 1.000000 .
H86a H 0.381(2) 0.7951(6) -0.0994(3) 0.0701(13) Uiso 1.000000 GR
H86b H 0.4749(8) 0.7470(14) -0.0414(8) 0.0701(13) Uiso 1.000000 GR
H86c H 0.3409(17) 0.7169(9) -0.0557(10) 0.0701(13) Uiso 1.000000 GR
C34 C 0.4442(4) 0.34979(18) 0.1887(2) 0.0489(10) Uani 1.000000 .
H34 H 0.4474(4) 0.29853(18) 0.1773(2) 0.0587(12) Uiso 1.000000 R
C87 C 0.0082(5) 0.7821(3) 0.0659(3) 0.0776(16) Uani 1.000000 .
H8a H 0.258(3) 0.7820(13) 0.0202(16) 0.0617(8) Uiso 1.000000 GR
H9 H 0.150(2) 0.723(2) 0.11279(17) 0.0575(8) Uiso 1.000000 GR
H87a H 0.0078(14) 0.8180(15) 0.0218(11) 0.116(2) Uiso 1.000000 GR
H87b H -0.0616(6) 0.7495(4) 0.066(2) 0.116(2) Uiso 1.000000 GR
H87c H -0.0059(18) 0.8113(17) 0.1071(11) 0.116(2) 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
O4 C56 1.328(3) . ?
O3 C29 1.337(3) . ?
N4 C46 1.292(3) . ?
N4 C45 1.422(3) . ?
N5 C68 1.419(3) . ?
N5 C67 1.307(3) . ?
N3 C40 1.420(3) . ?
N3 C39 1.290(3) . ?
C47 C56 1.406(3) . ?
C47 C46 1.449(3) . ?
C47 C48 1.447(3) . ?
N6 C74 1.305(3) . ?
N6 C73 1.420(3) . ?
C56 C55 1.429(3) . ?
O2 C28 1.291(3) . ?
C38 C29 1.406(3) . ?
C38 C37 1.447(3) . ?
C38 C39 1.445(4) . ?
O1 C1 1.304(3) . ?
C29 C30 1.421(4) . ?
C55 C54 1.360(4) . ?
C40 C45 1.405(3) . ?
C40 C41 1.396(4) . ?
N2 C18 1.305(3) . ?
N2 C17 1.420(3) . ?
C81 C76 1.421(4) . ?
C81 C82 1.423(4) . ?
C81 C80 1.412(4) . ?
C75 C84 1.413(4) . ?
C75 C74 1.433(4) . ?
C75 C76 1.450(3) . ?
C45 C44 1.400(4) . ?
N1 C12 1.422(3) . ?
N1 C11 1.302(3) . ?
O7 C85 1.417(4) . ?
C68 C73 1.411(3) . ?
C68 C69 1.401(4) . ?
C84 O6 1.300(3) . ?
C84 C83 1.434(4) . ?
C30 C31 1.362(4) . ?
O5 C57 1.299(3) . ?
C37 C32 1.420(4) . ?
C37 C36 1.414(4) . ?
C72 C73 1.395(4) . ?
C72 C71 1.387(4) . ?
C48 C53 1.416(4) . ?
C48 C49 1.416(4) . ?
C67 C66 1.428(4) . ?
C4 C9 1.419(4) . ?
C4 C3 1.423(4) . ?
C4 C5 1.416(4) . ?
C66 C65 1.455(4) . ?
C66 C57 1.409(4) . ?
C53 C54 1.423(4) . ?
C53 C52 1.414(4) . ?
C18 C19 1.425(4) . ?
C12 C17 1.405(3) . ?
C12 C13 1.397(4) . ?
C1 C10 1.410(4) . ?
C1 C2 1.437(4) . ?
C17 C16 1.400(4) . ?
C28 C19 1.418(4) . ?
C28 C27 1.442(4) . ?
C9 C10 1.450(4) . ?
C9 C8 1.414(4) . ?
C32 C31 1.417(4) . ?
C32 C33 1.420(4) . ?
C10 C11 1.438(3) . ?
C13 C14 1.381(4) . ?
C20 C19 1.452(3) . ?
C20 C21 1.410(4) . ?
C20 C25 1.412(4) . ?
C76 C77 1.413(4) . ?
C44 C43 1.381(4) . ?
C65 C60 1.420(4) . ?
C65 C64 1.404(5) . ?
C69 C70 1.382(4) . ?
C57 C58 1.429(4) . ?
C71 C70 1.386(4) . ?
C83 C82 1.355(4) . ?
C41 C42 1.383(4) . ?
C43 C42 1.390(4) . ?
C36 C35 1.381(4) . ?
C6 C5 1.367(5) . ?
C6 C7 1.401(5) . ?
C16 C15 1.378(4) . ?
C60 C59 1.413(5) . ?
C60 C61 1.415(4) . ?
C77 C78 1.375(4) . ?
C78 C79 1.396(5) . ?
C21 C22 1.380(4) . ?
C52 C51 1.368(5) . ?
C22 C23 1.398(5) . ?
C2 C3 1.351(4) . ?
C58 C59 1.360(4) . ?
C8 C7 1.377(4) . ?
C27 C26 1.353(4) . ?
C26 C25 1.431(4) . ?
C15 C14 1.380(4) . ?
C25 C24 1.413(4) . ?
C49 C50 1.379(4) . ?
C62 C63 1.386(6) . ?
C62 C61 1.351(6) . ?
C80 C79 1.371(5) . ?
C24 C23 1.361(5) . ?
C33 C34 1.363(5) . ?
C63 C64 1.383(4) . ?
C50 C51 1.393(5) . ?
C35 C34 1.394(5) . ?
O9 C87 1.426(5) . ?
O8 C86 1.417(4) . ?

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
O3 Ho1 O4 68.85(6) . . ?
N4 Ho1 O4 68.89(6) . . ?
N4 Ho1 O3 106.11(6) . . ?
N3 Ho1 O4 101.82(6) . . ?
N3 Ho1 O3 69.95(6) . . ?
N3 Ho1 N4 63.32(6) . . ?
O2 Ho1 O4 79.99(7) . . ?
O2 Ho1 O3 95.14(7) . . ?
O2 Ho1 N4 131.80(6) . . ?
O2 Ho1 N3 162.62(7) . . ?
O1 Ho1 O4 140.73(6) . . ?
O1 Ho1 O3 78.58(6) . . ?
O1 Ho1 N4 144.05(7) . . ?
O1 Ho1 N3 86.41(7) . . ?
O1 Ho1 O2 81.74(7) . . ?
N2 Ho1 O4 93.12(6) . . ?
N2 Ho1 O3 160.09(6) . . ?
N2 Ho1 N4 73.30(7) . . ?
N2 Ho1 N3 124.13(7) . . ?
N2 Ho1 O2 72.65(7) . . ?
N2 Ho1 O1 114.00(7) . . ?
N1 Ho1 O4 147.55(6) . . ?
N1 Ho1 O3 133.90(6) . . ?
N1 Ho1 N4 80.99(7) . . ?
N1 Ho1 N3 73.71(7) . . ?
N1 Ho1 O2 113.98(7) . . ?
N1 Ho1 O1 71.70(7) . . ?
N1 Ho1 N2 66.00(7) . . ?
O3 Ho2 O4 69.20(6) . . ?
N5 Ho2 O4 116.15(7) . . ?
N5 Ho2 O3 80.13(7) . . ?
N6 Ho2 O4 78.21(6) . . ?
N6 Ho2 O3 115.16(6) . . ?
N6 Ho2 N5 66.30(7) . . ?
O7 Ho2 O4 81.27(7) . . ?
O7 Ho2 O3 84.50(7) . . ?
O7 Ho2 N5 150.11(7) . . ?
O7 Ho2 N6 143.52(7) . . ?
O5 Ho2 O4 157.23(7) . . ?
O5 Ho2 O3 93.96(7) . . ?
O5 Ho2 N5 73.77(7) . . ?
O5 Ho2 N6 123.92(7) . . ?
O5 Ho2 O7 81.95(7) . . ?
O6 Ho2 O4 99.48(6) . . ?
O6 Ho2 O3 162.94(7) . . ?
O6 Ho2 N5 116.80(7) . . ?
O6 Ho2 N6 73.03(7) . . ?
O6 Ho2 O7 81.08(7) . . ?
O6 Ho2 O5 93.00(7) . . ?
C45 N4 C46 119.1(2) . . ?
C67 N5 C68 118.1(2) . . ?
C39 N3 C40 118.5(2) . . ?
C46 C47 C56 120.6(2) . . ?
C48 C47 C56 119.2(2) . . ?
C48 C47 C46 120.0(2) . . ?
C73 N6 C74 118.4(2) . . ?
C47 C56 O4 121.9(2) . . ?
C55 C56 O4 118.4(2) . . ?
C55 C56 C47 119.7(2) . . ?
C37 C38 C29 120.0(2) . . ?
C39 C38 C29 121.5(2) . . ?
C39 C38 C37 118.5(2) . . ?
C38 C29 O3 122.4(2) . . ?
C30 C29 O3 118.6(2) . . ?
C30 C29 C38 119.0(2) . . ?
C54 C55 C56 121.0(2) . . ?
C47 C46 N4 125.3(2) . . ?
C45 C40 N3 116.5(2) . . ?
C41 C40 N3 124.3(2) . . ?
C41 C40 C45 119.2(2) . . ?
C17 N2 C18 118.7(2) . . ?
C82 C81 C76 119.1(2) . . ?
C80 C81 C76 119.6(3) . . ?
C80 C81 C82 121.3(3) . . ?
C74 C75 C84 121.2(2) . . ?
C76 C75 C84 119.6(2) . . ?
C76 C75 C74 119.1(2) . . ?
C40 C45 N4 116.0(2) . . ?
C44 C45 N4 124.5(2) . . ?
C44 C45 C40 119.5(2) . . ?
C11 N1 C12 118.8(2) . . ?
C73 C68 N5 117.0(2) . . ?
C69 C68 N5 124.2(2) . . ?
C69 C68 C73 118.7(2) . . ?
O6 C84 C75 123.2(2) . . ?
C83 C84 C75 118.7(2) . . ?
C83 C84 O6 118.0(2) . . ?
C31 C30 C29 121.4(3) . . ?
C32 C37 C38 119.1(2) . . ?
C36 C37 C38 123.0(3) . . ?
C36 C37 C32 117.9(2) . . ?
C71 C72 C73 120.8(3) . . ?
C53 C48 C47 119.6(2) . . ?
C49 C48 C47 122.5(2) . . ?
C49 C48 C53 117.8(2) . . ?
C75 C74 N6 126.4(2) . . ?
C66 C67 N5 127.4(3) . . ?
C38 C39 N3 125.5(2) . . ?
C3 C4 C9 119.3(2) . . ?
C5 C4 C9 119.9(3) . . ?
C5 C4 C3 120.8(3) . . ?
C65 C66 C67 118.5(3) . . ?
C57 C66 C67 122.0(2) . . ?
C57 C66 C65 119.4(3) . . ?
C54 C53 C48 119.2(2) . . ?
C52 C53 C48 119.9(3) . . ?
C52 C53 C54 120.9(3) . . ?
C53 C54 C55 121.2(2) . . ?
C19 C18 N2 126.3(2) . . ?
C17 C12 N1 116.3(2) . . ?
C13 C12 N1 124.4(2) . . ?
C13 C12 C17 119.2(2) . . ?
C10 C1 O1 123.1(2) . . ?
C2 C1 O1 118.1(2) . . ?
C2 C1 C10 118.8(2) . . ?
C12 C17 N2 117.1(2) . . ?
C16 C17 N2 124.2(2) . . ?
C16 C17 C12 118.7(2) . . ?
C19 C28 O2 123.7(2) . . ?
C27 C28 O2 118.8(2) . . ?
C27 C28 C19 117.4(2) . . ?
C68 C73 N6 115.9(2) . . ?
C72 C73 N6 124.6(2) . . ?
C72 C73 C68 119.5(2) . . ?
C10 C9 C4 119.4(2) . . ?
C8 C9 C4 117.0(2) . . ?
C8 C9 C10 123.6(2) . . ?
C31 C32 C37 119.1(2) . . ?
C33 C32 C37 119.5(3) . . ?
C33 C32 C31 121.3(3) . . ?
C9 C10 C1 119.5(2) . . ?
C11 C10 C1 120.7(2) . . ?
C11 C10 C9 119.6(2) . . ?
C14 C13 C12 121.0(3) . . ?
C21 C20 C19 123.0(3) . . ?
C25 C20 C19 119.5(2) . . ?
C25 C20 C21 117.4(2) . . ?
C75 C76 C81 119.2(3) . . ?
C77 C76 C81 117.3(2) . . ?
C77 C76 C75 123.4(2) . . ?
C43 C44 C45 120.4(3) . . ?
C10 C11 N1 126.5(2) . . ?
C60 C65 C66 119.3(3) . . ?
C64 C65 C66 123.4(3) . . ?
C64 C65 C60 117.2(3) . . ?
C70 C69 C68 120.9(3) . . ?
C32 C31 C30 121.4(3) . . ?
C66 C57 O5 123.0(2) . . ?
C58 C57 O5 117.9(3) . . ?
C58 C57 C66 119.1(3) . . ?
C70 C71 C72 119.7(3) . . ?
C82 C83 C84 121.2(3) . . ?
C42 C41 C40 120.6(3) . . ?
C42 C43 C44 120.0(3) . . ?
C35 C36 C37 120.8(3) . . ?
C7 C6 C5 119.1(3) . . ?
C15 C16 C17 121.0(3) . . ?
C59 C60 C65 118.7(3) . . ?
C61 C60 C65 119.6(3) . . ?
C61 C60 C59 121.7(3) . . ?
C83 C82 C81 121.6(3) . . ?
C28 C19 C18 121.2(2) . . ?
C20 C19 C18 118.5(2) . . ?
C20 C19 C28 120.2(2) . . ?
C78 C77 C76 121.5(3) . . ?
C71 C70 C69 120.3(3) . . ?
C43 C42 C41 120.2(3) . . ?
C79 C78 C77 121.0(3) . . ?
C22 C21 C20 121.7(3) . . ?
C51 C52 C53 120.9(3) . . ?
C23 C22 C21 120.2(3) . . ?
C3 C2 C1 121.6(3) . . ?
C59 C58 C57 120.9(3) . . ?
C2 C3 C4 121.2(3) . . ?
C7 C8 C9 121.9(3) . . ?
C26 C27 C28 121.7(3) . . ?
C25 C26 C27 121.8(3) . . ?
C14 C15 C16 120.3(3) . . ?
C26 C25 C20 118.6(3) . . ?
C24 C25 C20 119.7(3) . . ?
C24 C25 C26 121.7(3) . . ?
C50 C49 C48 120.5(3) . . ?
C61 C62 C63 119.3(3) . . ?
C6 C5 C4 121.5(3) . . ?
C58 C59 C60 122.2(3) . . ?
C79 C80 C81 121.6(3) . . ?
C15 C14 C13 119.7(3) . . ?
C23 C24 C25 121.5(3) . . ?
C34 C33 C32 121.1(3) . . ?
C24 C23 C22 119.5(3) . . ?
C64 C63 C62 121.1(4) . . ?
C80 C79 C78 118.9(3) . . ?
C8 C7 C6 120.6(3) . . ?
C51 C50 C49 121.3(3) . . ?
C50 C51 C52 119.4(3) . . ?
C63 C64 C65 121.1(3) . . ?
C34 C35 C36 120.9(3) . . ?
C62 C61 C60 121.5(3) . . ?
C35 C34 C33 119.7(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
Ho2 H7 1 2.9577 0.0200 0.0177
O7 H7 1 0.8700 0.0100 0.0011
C85 H7 1 1.8633 0.0200 0.0106

# start Validation Reply Form
_vrf_PLAT973_NAK042017_0m        
;
PROBLEM: Check Calcd Positive Residual Density on     Ho1       2.34 eA-3  
RESPONSE: This alert is due to q peaks near the Ho metal centers. 
This is not uncommon in structures containing lanthanides and is likely not 
from unaccounted atoms. 
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Emily111016_0m
_database_code_depnum_ccdc_archive 'CCDC 1555028'
_audit_update_record             
;
2017-06-08 deposited with the CCDC.
2017-12-20 downloaded from the CCDC.
;
_audit_creation_date             2017-06-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C85 H58 N6 O7 Yb2'
_chemical_formula_sum            'C85 H58 N6 O7 Yb2'
_chemical_formula_weight         1621.52
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
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'
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'
Yb -0.21013 5.79943 28.66410 15.43450 15.30870 2.98963 1.98890 0.25712 10.66470
100.41700 7.56672000885
'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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   17.4078(8)
_cell_length_b                   20.4235(10)
_cell_length_c                   20.6623(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.2707(8)
_cell_angle_gamma                90
_cell_volume                     7302.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9412
_cell_measurement_temperature    180
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.19
_exptl_absorpt_coefficient_mu    2.605
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.0994 before and 0.0556 after correction. The Ratio of minimum to maximum transmission is 0.8004. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            'clear orangish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.4749
_exptl_crystal_description       block
_exptl_crystal_F_000             3223.6040
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'slow evaporation dicloromethane methanol'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            100866
_diffrn_reflns_theta_full        26.0222
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.41
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.9999
_diffrn_measured_fraction_theta_max 0.9999
_diffrn_measurement_device_type  'Bruker APEX 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              21
_reflns_limit_h_min              -21
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                12656
_reflns_number_total             14394
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.2627
_refine_diff_density_min         -1.4599
_refine_diff_density_rms         0.2024
_refine_ls_d_res_high            0.8100
_refine_ls_d_res_low             14.4821
_refine_ls_goodness_of_fit_ref   1.0757
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    113
_refine_ls_number_parameters     905
_refine_ls_number_reflns         14394
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.0756
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0000P)²+53.8387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0871
_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. Restrained distances
 O7-H8a
 0.87 with sigma of 0.01
 C85-H8a
 1.892946 with sigma of 0.02
 Yb1-H8a
 2.888746 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C22(H39), C61(H18), C21(H40), C2(H33), C78(H8), C77(H9), C27(H35), C24(H37),
 C64(H22), C3(H32), C5(H30), C6(H31), C62(H20), C8(H27), C83(H3), C79(H7),
 C82(H4), C7(H26), C80(H6), C26(H34), C59(H16), C23(H38), C71(H24), C49(H25),
 C63(H21), C14(H47), C16(H45), C15(H46), C13(H48), C50(H55), C69(H56), C74(H58),
  C67(H57), C52(H53), C51(H54), C18(H50), C55(H59), C54(H60), C44(H64),
 C43(H65), C41(H67), C72(H66), C42(H68), C70(H72), C30(H84), C39(H75), C35(H79),
  C34(H80), C33(H81), C36(H78), C31(H83), C46(H91), C11(H92), C58(H93)
3.b Idealised Me refined as rotating group:
 C85(H87a,H87b,H87c)
;
_atom_sites_solution_primary     direct
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
Yb1 Yb 0.292110(13) 0.600174(12) 0.349310(11) 0.02134(6) Uani 1.000000 D
Yb2 Yb 0.273322(12) 0.443003(11) 0.252408(11) 0.01860(6) Uani 1.000000 .
C39 C 0.6852(3) 0.3573(3) 0.2789(3) 0.0374(15) Uani 1.000000 .
H39 H 0.7190(3) 0.3567(3) 0.2458(3) 0.0449(18) Uiso 1.000000 R
C18 C -0.0779(4) 0.6658(4) 0.4749(4) 0.055(2) Uani 1.000000 .
H18 H -0.0895(4) 0.6662(4) 0.5188(4) 0.066(2) Uiso 1.000000 R
C36 C 0.5870(3) 0.3626(3) 0.3760(3) 0.0330(14) Uani 1.000000 .
C11 C 0.4574(3) 0.6899(3) 0.2969(3) 0.0236(12) Uani 1.000000 .
C40 C 0.6071(3) 0.3659(3) 0.2623(3) 0.0315(14) Uani 1.000000 .
H40 H 0.5880(3) 0.3712(3) 0.2178(3) 0.0378(17) Uiso 1.000000 R
C12 C 0.0978(3) 0.6562(3) 0.3842(3) 0.0245(12) Uani 1.000000 .
C23 C 0.0183(3) 0.6622(3) 0.3970(3) 0.0285(13) Uani 1.000000 .
C10 C 0.5315(3) 0.7031(3) 0.2734(3) 0.0256(12) Uani 1.000000 .
C33 C 0.0651(3) 0.3445(3) 0.3086(3) 0.0293(13) Uani 1.000000 .
H33 H 0.0805(3) 0.3454(3) 0.3541(3) 0.0352(16) Uiso 1.000000 R
C8 C 0.6121(4) 0.7198(3) 0.1865(4) 0.0429(17) Uani 1.000000 .
H8 H 0.6171(4) 0.7223(3) 0.1412(4) 0.051(2) Uiso 1.000000 R
C29 C -0.0363(3) 0.3301(3) 0.2197(3) 0.0299(13) Uani 1.000000 .
C28 C 0.0187(3) 0.3379(3) 0.1745(3) 0.0281(13) Uani 1.000000 .
C9 C 0.5410(3) 0.7083(3) 0.2066(3) 0.0327(14) Uani 1.000000 .
H9 H 0.4973(3) 0.7036(3) 0.1751(3) 0.0393(17) Uiso 1.000000 R
C35 C 0.4605(3) 0.3819(3) 0.4112(3) 0.0362(16) Uani 1.000000 .
H35 H 0.4290(3) 0.3870(3) 0.4456(3) 0.0434(19) Uiso 1.000000 R
C37 C 0.6676(3) 0.3526(3) 0.3917(3) 0.0382(16) Uani 1.000000 .
H37 H 0.6883(3) 0.3481(3) 0.4359(3) 0.0459(19) Uiso 1.000000 R
C22 C -0.0444(4) 0.6668(3) 0.3474(3) 0.0400(16) Uani 1.000000 .
H22 H -0.0341(4) 0.6673(3) 0.3032(3) 0.0481(19) Uiso 1.000000 R
C32 C -0.0105(3) 0.3321(3) 0.2871(3) 0.0340(15) Uani 1.000000 .
H32 H -0.0463(3) 0.3247(3) 0.3178(3) 0.0409(18) Uiso 1.000000 R
C2 C 0.4535(3) 0.6773(3) 0.3634(3) 0.0294(13) Uani 1.000000 .
C30 C -0.1157(4) 0.3228(3) 0.1973(4) 0.0418(17) Uani 1.000000 .
H30 H -0.1522(4) 0.3183(3) 0.2279(4) 0.050(2) Uiso 1.000000 R
C31 C -0.1403(4) 0.3221(3) 0.1325(4) 0.0484(19) Uani 1.000000 .
H31 H -0.1936(4) 0.3170(3) 0.1180(4) 0.058(2) Uiso 1.000000 R
C20 C -0.1365(4) 0.6702(4) 0.4257(4) 0.060(2) Uani 1.000000 .
H20 H -0.1886(4) 0.6729(4) 0.4352(4) 0.072(3) Uiso 1.000000 R
C27 C -0.0092(4) 0.3373(3) 0.1077(3) 0.0365(15) Uani 1.000000 .
H27 H 0.0261(4) 0.3427(3) 0.0761(3) 0.0438(18) Uiso 1.000000 R
C3 C 0.5223(4) 0.6863(3) 0.4074(3) 0.0377(16) Uani 1.000000 .
H3 H 0.5196(4) 0.6814(3) 0.4528(3) 0.0452(19) Uiso 1.000000 R
C7 C 0.6775(4) 0.7282(3) 0.2314(4) 0.0470(18) Uani 1.000000 .
H7 H 0.7262(4) 0.7383(3) 0.2171(4) 0.056(2) Uiso 1.000000 R
C4 C 0.5910(3) 0.7015(3) 0.3861(3) 0.0365(15) Uani 1.000000 .
H4 H 0.6352(3) 0.7074(3) 0.4169(3) 0.0438(18) Uiso 1.000000 R
C26 C -0.0866(4) 0.3290(3) 0.0874(4) 0.0462(18) Uani 1.000000 .
H26 H -0.1037(4) 0.3279(3) 0.0422(4) 0.055(2) Uiso 1.000000 R
C6 C 0.6705(3) 0.7215(3) 0.2956(4) 0.0398(16) Uani 1.000000 .
H6 H 0.7152(3) 0.7255(3) 0.3260(4) 0.048(2) Uiso 1.000000 R
C34 C 0.5370(4) 0.3696(3) 0.4258(3) 0.0428(17) Uani 1.000000 .
H34 H 0.5577(4) 0.3656(3) 0.4701(3) 0.051(2) Uiso 1.000000 R
C16 C 0.0607(4) 0.6527(4) 0.5127(3) 0.0445(17) Uani 1.000000 .
H16 H 0.0491(4) 0.6531(4) 0.5566(3) 0.053(2) Uiso 1.000000 R
C38 C 0.7154(3) 0.3494(3) 0.3440(3) 0.0389(16) Uani 1.000000 .
H38 H 0.7691(3) 0.3419(3) 0.3548(3) 0.0466(19) Uiso 1.000000 R
C24 C 0.2053(4) 0.6949(3) 0.0991(3) 0.0369(15) Uani 1.000000 .
H24 H 0.2122(4) 0.7038(3) 0.0549(3) 0.0443(18) Uiso 1.000000 R
C25 C 0.5274(4) 0.5290(3) 0.1166(3) 0.0383(16) Uani 1.000000 .
H25 H 0.4856(4) 0.5250(3) 0.0831(3) 0.0459(19) Uiso 1.000000 R
C21 C -0.1194(4) 0.6706(4) 0.3614(4) 0.050(2) Uani 1.000000 .
H21 H -0.1601(4) 0.6736(4) 0.3269(4) 0.060(2) Uiso 1.000000 R
C5 C 0.5981(3) 0.7087(3) 0.3187(3) 0.0322(14) Uani 1.000000 .
C41 C 0.5546(3) 0.3671(3) 0.3102(3) 0.0248(12) Uani 1.000000 .
C17 C -0.0008(4) 0.6607(3) 0.4617(3) 0.0358(15) Uani 1.000000 .
O2 O 0.3905(2) 0.6584(2) 0.38753(18) 0.0322(10) Uani 1.000000 .
O1 O 0.2282(2) 0.6339(2) 0.42718(18) 0.0314(10) Uani 1.000000 .
O6 O 0.1916(2) 0.37266(18) 0.28895(17) 0.0235(8) Uani 1.000000 .
O3 O 0.21591(19) 0.51045(18) 0.32226(17) 0.0201(8) Uani 1.000000 .
O5 O 0.3520(2) 0.4019(2) 0.33506(18) 0.0302(9) Uani 1.000000 .
C47 C 0.3066(4) 0.3528(4) 0.0036(3) 0.0480(18) Uani 1.000000 .
H47 H 0.2900(4) 0.3459(4) -0.0412(3) 0.058(2) Uiso 1.000000 R
C45 C 0.4079(4) 0.3708(3) 0.0896(3) 0.0343(15) Uani 1.000000 .
H45 H 0.4612(4) 0.3767(3) 0.1039(3) 0.0411(17) Uiso 1.000000 R
C44 C 0.3547(3) 0.3732(3) 0.1347(3) 0.0206(11) Uani 1.000000 .
C49 C 0.2759(3) 0.3654(3) 0.1130(3) 0.0241(12) Uani 1.000000 .
C42 C 0.4261(3) 0.3876(3) 0.3454(3) 0.0250(12) Uani 1.000000 .
C46 C 0.3851(4) 0.3600(4) 0.0242(3) 0.0432(17) Uani 1.000000 .
H46 H 0.4222(4) 0.3575(4) -0.0061(3) 0.052(2) Uiso 1.000000 R
C48 C 0.2530(4) 0.3557(3) 0.0475(3) 0.0366(15) Uani 1.000000 .
H48 H 0.1996(4) 0.3511(3) 0.0328(3) 0.0439(18) Uiso 1.000000 R
C43 C 0.4727(3) 0.3766(3) 0.2951(3) 0.0246(12) Uani 1.000000 .
C55 C 0.6028(4) 0.5297(4) 0.1007(4) 0.053(2) Uani 1.000000 .
H55 H 0.6123(4) 0.5262(4) 0.0564(4) 0.064(3) Uiso 1.000000 R
C52 C 0.5761(3) 0.5383(3) 0.2306(3) 0.0301(14) Uani 1.000000 .
C56 C 0.1212(3) 0.6762(3) 0.1814(3) 0.0302(13) Uani 1.000000 .
H56 H 0.0704(3) 0.6716(3) 0.1937(3) 0.0363(16) Uiso 1.000000 R
C58 C 0.3880(3) 0.6929(3) 0.2520(3) 0.0244(12) Uani 1.000000 .
H58 H 0.3915(3) 0.7155(3) 0.2123(3) 0.0293(15) Uiso 1.000000 R
C57 C 0.1155(3) 0.6667(3) 0.3189(3) 0.0254(12) Uani 1.000000 .
H57 H 0.0755(3) 0.6852(3) 0.2896(3) 0.0305(15) Uiso 1.000000 R
C53 C 0.6528(4) 0.5399(3) 0.2124(4) 0.0449(18) Uani 1.000000 .
H53 H 0.6957(4) 0.5440(3) 0.2448(4) 0.054(2) Uiso 1.000000 R
C54 C 0.6643(4) 0.5355(4) 0.1488(4) 0.056(2) Uani 1.000000 .
H54 H 0.7155(4) 0.5364(4) 0.1369(4) 0.067(3) Uiso 1.000000 R
C50 C 0.4410(3) 0.3684(3) 0.2284(3) 0.0233(12) Uani 1.000000 .
H50 H 0.4733(3) 0.3473(3) 0.2005(3) 0.0280(14) Uiso 1.000000 R
C51 C 0.5123(3) 0.5341(3) 0.1820(3) 0.0281(13) Uani 1.000000 .
C59 C 0.4905(3) 0.5359(3) 0.3154(3) 0.0279(13) Uani 1.000000 .
H59 H 0.4834(3) 0.5360(3) 0.3604(3) 0.0335(16) Uiso 1.000000 R
C63 C 0.2410(3) 0.5198(3) 0.1080(3) 0.0250(12) Uani 1.000000 .
C60 C 0.5630(3) 0.5393(3) 0.2969(3) 0.0300(14) Uani 1.000000 .
H60 H 0.6060(3) 0.5425(3) 0.3293(3) 0.0360(16) Uiso 1.000000 R
C61 C 0.4351(3) 0.5334(2) 0.2017(3) 0.0196(11) Uani 1.000000 .
C64 C 0.2509(4) 0.5309(3) 0.0424(3) 0.0340(15) Uani 1.000000 .
H64 H 0.3016(4) 0.5354(3) 0.0300(3) 0.0408(17) Uiso 1.000000 R
C65 C 0.1884(4) 0.5354(3) -0.0040(3) 0.0440(17) Uani 1.000000 .
H65 H 0.1955(4) 0.5447(3) -0.0480(3) 0.053(2) Uiso 1.000000 R
C67 C 0.1032(4) 0.5141(3) 0.0779(3) 0.0374(15) Uani 1.000000 .
H67 H 0.0523(4) 0.5071(3) 0.0892(3) 0.0449(18) Uiso 1.000000 R
C66 C 0.2685(3) 0.6878(3) 0.1449(3) 0.0299(13) Uani 1.000000 .
H66 H 0.3191(3) 0.6908(3) 0.1320(3) 0.0359(16) Uiso 1.000000 R
C68 C 0.1150(4) 0.5263(4) 0.0140(3) 0.0452(18) Uani 1.000000 .
H68 H 0.0718(4) 0.5285(4) -0.0183(3) 0.054(2) Uiso 1.000000 R
C69 C 0.1657(3) 0.5121(3) 0.1256(3) 0.0237(12) Uani 1.000000 .
C71 C 0.1849(3) 0.6697(3) 0.2281(3) 0.0256(12) Uani 1.000000 .
C70 C 0.2591(3) 0.6763(3) 0.2101(3) 0.0236(12) Uani 1.000000 .
C72 C 0.1315(3) 0.6890(3) 0.1177(3) 0.0344(14) Uani 1.000000 .
H72 H 0.0878(3) 0.6940(3) 0.0863(3) 0.0412(17) Uiso 1.000000 R
C73 C 0.0989(3) 0.3486(3) 0.1980(3) 0.0240(12) Uani 1.000000 .
C74 C 0.1213(3) 0.3560(3) 0.2651(3) 0.0229(12) Uani 1.000000 .
N6 N 0.1800(3) 0.6540(2) 0.2948(2) 0.0226(10) Uani 1.000000 .
N4 N 0.3019(2) 0.5122(2) 0.1590(2) 0.0219(10) Uani 1.000000 .
N2 N 0.2245(3) 0.3725(2) 0.1615(2) 0.0231(10) Uani 1.000000 .
N3 N 0.3735(3) 0.3865(2) 0.2020(2) 0.0218(10) Uani 1.000000 .
N5 N 0.3215(2) 0.6680(2) 0.2604(2) 0.0222(10) Uani 1.000000 .
C84 C 0.1246(3) 0.4945(3) 0.3981(3) 0.0257(12) Uani 1.000000 .
H84 H 0.1655(3) 0.4917(3) 0.4323(3) 0.0309(15) Uiso 1.000000 R
C85 C 0.1418(3) 0.5032(3) 0.3334(3) 0.0217(12) Uani 1.000000 .
C75 C 0.0967(3) 0.5156(3) 0.2164(3) 0.0232(12) Uani 1.000000 .
H75 H 0.0572(3) 0.5357(3) 0.1877(3) 0.0278(14) Uiso 1.000000 R
C82 C -0.0125(3) 0.4926(3) 0.3629(3) 0.0317(14) Uani 1.000000 .
C76 C 0.0022(3) 0.5003(3) 0.2973(3) 0.0281(13) Uani 1.000000 .
C79 C -0.1355(4) 0.4921(4) 0.2647(4) 0.052(2) Uani 1.000000 .
H79 H -0.1775(4) 0.4916(4) 0.2312(4) 0.062(2) Uiso 1.000000 R
C80 C -0.1507(4) 0.4869(4) 0.3286(4) 0.052(2) Uani 1.000000 .
H80 H -0.2024(4) 0.4830(4) 0.3388(4) 0.063(2) Uiso 1.000000 R
C81 C -0.0911(4) 0.4873(3) 0.3772(4) 0.0443(18) Uani 1.000000 .
H81 H -0.1017(4) 0.4841(3) 0.4212(4) 0.053(2) Uiso 1.000000 R
C78 C -0.0617(3) 0.4979(3) 0.2482(4) 0.0407(16) Uani 1.000000 .
H78 H -0.0532(3) 0.5005(3) 0.2036(4) 0.049(2) Uiso 1.000000 R
C83 C 0.0501(3) 0.4899(3) 0.4119(3) 0.0323(14) Uani 1.000000 .
H83 H 0.0401(3) 0.4848(3) 0.4560(3) 0.0388(17) Uiso 1.000000 R
N7 N 0.1595(2) 0.4995(2) 0.1928(2) 0.0213(10) Uani 1.000000 .
C87 C 0.3365(6) 0.5017(5) 0.4896(4) 0.082(3) Uani 1.000000 D
H87a H 0.310(4) 0.5373(16) 0.5095(11) 0.123(5) Uiso 1.000000 GR
H87b H 0.307(3) 0.4612(19) 0.4912(4) 0.123(5) Uiso 1.000000 GR
H87c H 0.3878(6) 0.496(3) 0.5134(9) 0.123(5) Uiso 1.000000 GR
O8 O 0.3443(3) 0.5177(2) 0.42374(19) 0.0368(10) Uani 1.000000 D
H8a H 0.352(3) 0.4803(10) 0.4043(9) 0.0552(16) Uiso 1.000000 DR
C90 C 0.4251(3) 0.5322(2) 0.2675(3) 0.0205(11) Uani 1.000000 .
C91 C 0.3691(3) 0.5370(3) 0.1526(3) 0.0230(12) Uani 1.000000 .
H91 H 0.3756(3) 0.5591(3) 0.1131(3) 0.0276(14) Uiso 1.000000 R
C92 C 0.1560(3) 0.3469(3) 0.1524(3) 0.0253(12) Uani 1.000000 .
H92 H 0.1422(3) 0.3251(3) 0.1122(3) 0.0304(15) Uiso 1.000000 R
O10 O 0.3541(2) 0.52952(18) 0.28757(17) 0.0218(8) Uani 1.000000 .
C94 C 0.1561(3) 0.6442(3) 0.4355(3) 0.0298(13) Uani 1.000000 .
C93 C 0.1350(4) 0.6447(3) 0.5007(3) 0.0413(16) Uani 1.000000 .
H93 H 0.1739(4) 0.6392(3) 0.5362(3) 0.050(2) Uiso 1.000000 R
C95 C 0.0816(3) 0.5053(3) 0.2828(3) 0.0234(12) Uani 1.000000 .


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 O2 2.162(4) . ?
Yb1 O1 2.166(4) . ?
Yb1 O3 2.295(3) . ?
Yb1 N6 2.409(4) . ?
Yb1 N5 2.400(4) . ?
Yb1 O8 2.393(4) . ?
Yb1 O10 2.275(4) . ?
Yb2 O6 2.212(4) . ?
Yb2 O3 2.301(3) . ?
Yb2 O5 2.233(4) . ?
Yb2 N4 2.485(4) . ?
Yb2 N2 2.445(5) . ?
Yb2 N3 2.420(4) . ?
Yb2 N7 2.499(4) . ?
Yb2 O10 2.325(4) . ?
C39 C40 1.376(8) . ?
C39 C38 1.398(9) . ?
C18 C20 1.361(11) . ?
C18 C17 1.403(9) . ?
C36 C37 1.419(8) . ?
C36 C34 1.425(9) . ?
C36 C41 1.416(8) . ?
C11 C10 1.453(7) . ?
C11 C2 1.407(8) . ?
C11 C58 1.441(8) . ?
C40 C41 1.419(8) . ?
C12 C23 1.442(7) . ?
C12 C57 1.432(8) . ?
C12 C94 1.407(8) . ?
C23 C22 1.418(9) . ?
C23 C17 1.412(8) . ?
C10 C9 1.412(8) . ?
C10 C5 1.413(8) . ?
C33 C32 1.365(8) . ?
C33 C74 1.419(7) . ?
C8 C9 1.369(8) . ?
C8 C7 1.399(10) . ?
C29 C28 1.416(8) . ?
C29 C32 1.417(9) . ?
C29 C30 1.417(8) . ?
C28 C27 1.412(8) . ?
C28 C73 1.445(7) . ?
C35 C34 1.357(8) . ?
C35 C42 1.430(8) . ?
C37 C38 1.359(9) . ?
C22 C21 1.370(8) . ?
C2 C3 1.433(8) . ?
C2 O2 1.312(7) . ?
C30 C31 1.361(10) . ?
C31 C26 1.396(10) . ?
C20 C21 1.394(10) . ?
C27 C26 1.378(9) . ?
C3 C4 1.355(8) . ?
C7 C6 1.351(10) . ?
C4 C5 1.419(9) . ?
C6 C5 1.420(8) . ?
C16 C17 1.426(9) . ?
C16 C93 1.353(9) . ?
C24 C66 1.380(8) . ?
C24 C72 1.386(9) . ?
C25 C55 1.389(9) . ?
C25 C51 1.409(8) . ?
C41 C43 1.440(7) . ?
O1 C94 1.303(7) . ?
O6 C74 1.313(6) . ?
O3 C85 1.344(6) . ?
O5 C42 1.317(6) . ?
C47 C46 1.394(10) . ?
C47 C48 1.372(9) . ?
C45 C44 1.385(7) . ?
C45 C46 1.384(9) . ?
C44 C49 1.405(7) . ?
C44 N3 1.420(7) . ?
C49 C48 1.383(8) . ?
C49 N2 1.421(7) . ?
C42 C43 1.404(8) . ?
C43 C50 1.438(8) . ?
C55 C54 1.384(11) . ?
C52 C53 1.427(8) . ?
C52 C51 1.416(8) . ?
C52 C60 1.413(9) . ?
C56 C71 1.395(8) . ?
C56 C72 1.372(8) . ?
C58 N5 1.294(7) . ?
C57 N6 1.303(7) . ?
C53 C54 1.355(10) . ?
C50 N3 1.294(7) . ?
C51 C61 1.447(7) . ?
C59 C60 1.360(8) . ?
C59 C90 1.428(8) . ?
C63 C64 1.403(8) . ?
C63 C69 1.407(8) . ?
C63 N4 1.420(7) . ?
C61 C90 1.389(7) . ?
C61 C91 1.448(7) . ?
C64 C65 1.373(9) . ?
C65 C68 1.382(10) . ?
C67 C68 1.381(9) . ?
C67 C69 1.387(8) . ?
C66 C70 1.395(8) . ?
C69 N7 1.427(7) . ?
C71 C70 1.389(8) . ?
C71 N6 1.426(7) . ?
C70 N5 1.428(7) . ?
C73 C74 1.406(8) . ?
C73 C92 1.443(8) . ?
N4 C91 1.295(7) . ?
N2 C92 1.297(7) . ?
C84 C85 1.412(8) . ?
C84 C83 1.361(8) . ?
C85 C95 1.397(8) . ?
C75 N7 1.287(7) . ?
C75 C95 1.442(8) . ?
C82 C76 1.416(9) . ?
C82 C81 1.435(8) . ?
C82 C83 1.405(9) . ?
C76 C78 1.422(9) . ?
C76 C95 1.449(7) . ?
C79 C80 1.378(11) . ?
C79 C78 1.370(9) . ?
C80 C81 1.362(10) . ?
C87 O8 1.420(9) . ?
C90 O10 1.347(6) . ?
C94 C93 1.434(8) . ?

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 O2 90.26(15) . . ?
O3 Yb1 O2 160.32(15) . . ?
O3 Yb1 O1 96.01(14) . . ?
N6 Yb1 O2 119.28(16) . . ?
N6 Yb1 O1 75.33(15) . . ?
N6 Yb1 O3 80.39(14) . . ?
N5 Yb1 O2 74.70(15) . . ?
N5 Yb1 O1 123.72(16) . . ?
N5 Yb1 O3 116.09(14) . . ?
N5 Yb1 N6 66.95(14) . . ?
O8 Yb1 O2 85.54(16) . . ?
O8 Yb1 O1 86.36(15) . . ?
O8 Yb1 O3 76.30(14) . . ?
O8 Yb1 N6 148.55(15) . . ?
O8 Yb1 N5 143.18(15) . . ?
O10 Yb1 O2 98.51(14) . . ?
O10 Yb1 O1 158.72(15) . . ?
O10 Yb1 O3 69.76(12) . . ?
O10 Yb1 N6 115.91(14) . . ?
O10 Yb1 N5 77.45(14) . . ?
O10 Yb1 O8 75.13(14) . . ?
O3 Yb2 O6 80.50(13) . . ?
O5 Yb2 O6 81.88(14) . . ?
O5 Yb2 O3 90.99(13) . . ?
N4 Yb2 O6 145.59(14) . . ?
N4 Yb2 O3 106.53(14) . . ?
N4 Yb2 O5 130.48(14) . . ?
N2 Yb2 O6 72.38(14) . . ?
N2 Yb2 O3 134.13(13) . . ?
N2 Yb2 O5 119.97(15) . . ?
N2 Yb2 N4 79.64(15) . . ?
N3 Yb2 O6 110.97(14) . . ?
N3 Yb2 O3 159.77(13) . . ?
N3 Yb2 O5 74.88(14) . . ?
N3 Yb2 N4 73.86(14) . . ?
N3 Yb2 N2 66.09(15) . . ?
N7 Yb2 O6 87.90(14) . . ?
N7 Yb2 O3 69.95(13) . . ?
N7 Yb2 O5 159.69(14) . . ?
N7 Yb2 N4 64.53(14) . . ?
N7 Yb2 N2 72.71(14) . . ?
N7 Yb2 N3 125.34(14) . . ?
O10 Yb2 O6 140.96(13) . . ?
O10 Yb2 O3 68.80(12) . . ?
O10 Yb2 O5 75.33(14) . . ?
O10 Yb2 N4 69.21(13) . . ?
O10 Yb2 N2 146.66(13) . . ?
O10 Yb2 N3 93.27(13) . . ?
O10 Yb2 N7 102.88(14) . . ?
C38 C39 C40 120.8(6) . . ?
C17 C18 C20 121.0(7) . . ?
C34 C36 C37 121.1(6) . . ?
C41 C36 C37 120.6(6) . . ?
C41 C36 C34 118.4(5) . . ?
C2 C11 C10 119.9(5) . . ?
C58 C11 C10 119.3(5) . . ?
C58 C11 C2 120.6(5) . . ?
C41 C40 C39 121.5(6) . . ?
C57 C12 C23 118.1(5) . . ?
C94 C12 C23 120.2(5) . . ?
C94 C12 C57 121.6(5) . . ?
C22 C23 C12 123.4(5) . . ?
C17 C23 C12 120.2(6) . . ?
C17 C23 C22 116.4(5) . . ?
C9 C10 C11 122.9(5) . . ?
C5 C10 C11 119.2(5) . . ?
C5 C10 C9 117.9(5) . . ?
C74 C33 C32 122.1(6) . . ?
C7 C8 C9 121.2(7) . . ?
C32 C29 C28 118.7(5) . . ?
C30 C29 C28 120.1(6) . . ?
C30 C29 C32 121.2(6) . . ?
C27 C28 C29 117.3(5) . . ?
C73 C28 C29 119.5(5) . . ?
C73 C28 C27 123.1(6) . . ?
C8 C9 C10 121.0(6) . . ?
C42 C35 C34 121.7(6) . . ?
C38 C37 C36 120.6(6) . . ?
C21 C22 C23 121.8(6) . . ?
C29 C32 C33 121.0(5) . . ?
C3 C2 C11 118.1(5) . . ?
O2 C2 C11 123.8(5) . . ?
O2 C2 C3 118.2(5) . . ?
C31 C30 C29 120.9(7) . . ?
C26 C31 C30 119.6(6) . . ?
C21 C20 C18 119.5(6) . . ?
C26 C27 C28 121.2(6) . . ?
C4 C3 C2 122.0(6) . . ?
C6 C7 C8 119.0(6) . . ?
C5 C4 C3 121.1(6) . . ?
C27 C26 C31 120.9(7) . . ?
C5 C6 C7 121.9(6) . . ?
C35 C34 C36 121.4(6) . . ?
C93 C16 C17 122.2(6) . . ?
C37 C38 C39 119.7(6) . . ?
C72 C24 C66 119.6(6) . . ?
C51 C25 C55 120.3(7) . . ?
C20 C21 C22 120.6(7) . . ?
C4 C5 C10 119.3(5) . . ?
C6 C5 C10 119.0(6) . . ?
C6 C5 C4 121.7(6) . . ?
C40 C41 C36 116.7(5) . . ?
C43 C41 C36 119.9(5) . . ?
C43 C41 C40 123.3(5) . . ?
C23 C17 C18 120.7(6) . . ?
C16 C17 C18 121.5(6) . . ?
C16 C17 C23 117.8(6) . . ?
C2 O2 Yb1 133.3(4) . . ?
C94 O1 Yb1 136.9(4) . . ?
C74 O6 Yb2 130.4(3) . . ?
Yb2 O3 Yb1 110.59(14) . . ?
C85 O3 Yb1 125.9(3) . . ?
C85 O3 Yb2 122.2(3) . . ?
C42 O5 Yb2 135.7(3) . . ?
C48 C47 C46 120.5(6) . . ?
C46 C45 C44 121.3(6) . . ?
C49 C44 C45 118.9(5) . . ?
N3 C44 C45 124.5(5) . . ?
N3 C44 C49 116.5(4) . . ?
C48 C49 C44 119.7(5) . . ?
N2 C49 C44 115.6(5) . . ?
N2 C49 C48 124.6(5) . . ?
O5 C42 C35 118.3(5) . . ?
C43 C42 C35 118.3(5) . . ?
C43 C42 O5 123.4(5) . . ?
C45 C46 C47 118.9(6) . . ?
C49 C48 C47 120.6(6) . . ?
C42 C43 C41 120.0(5) . . ?
C50 C43 C41 117.3(5) . . ?
C50 C43 C42 122.4(5) . . ?
C54 C55 C25 120.6(7) . . ?
C51 C52 C53 119.9(6) . . ?
C60 C52 C53 120.6(6) . . ?
C60 C52 C51 119.5(5) . . ?
C72 C56 C71 120.3(6) . . ?
N5 C58 C11 126.7(5) . . ?
N6 C57 C12 127.8(5) . . ?
C54 C53 C52 119.8(7) . . ?
C53 C54 C55 121.2(6) . . ?
N3 C50 C43 127.2(5) . . ?
C52 C51 C25 118.2(5) . . ?
C61 C51 C25 123.0(6) . . ?
C61 C51 C52 118.8(5) . . ?
C90 C59 C60 120.1(6) . . ?
C69 C63 C64 119.0(5) . . ?
N4 C63 C64 125.0(5) . . ?
N4 C63 C69 115.9(5) . . ?
C59 C60 C52 121.6(6) . . ?
C90 C61 C51 119.7(5) . . ?
C91 C61 C51 119.6(5) . . ?
C91 C61 C90 120.7(5) . . ?
C65 C64 C63 120.9(6) . . ?
C68 C65 C64 119.3(6) . . ?
C69 C67 C68 119.8(6) . . ?
C70 C66 C24 120.8(6) . . ?
C67 C68 C65 121.3(6) . . ?
C67 C69 C63 119.6(5) . . ?
N7 C69 C63 116.3(5) . . ?
N7 C69 C67 124.0(5) . . ?
C70 C71 C56 119.8(5) . . ?
N6 C71 C56 124.3(5) . . ?
N6 C71 C70 115.8(5) . . ?
C71 C70 C66 119.1(5) . . ?
N5 C70 C66 124.1(5) . . ?
N5 C70 C71 116.7(5) . . ?
C56 C72 C24 120.3(6) . . ?
C74 C73 C28 120.1(5) . . ?
C92 C73 C28 119.1(5) . . ?
C92 C73 C74 120.6(5) . . ?
O6 C74 C33 118.9(5) . . ?
C73 C74 C33 118.0(5) . . ?
C73 C74 O6 123.0(5) . . ?
C57 N6 Yb1 126.9(4) . . ?
C71 N6 Yb1 115.1(3) . . ?
C71 N6 C57 118.0(5) . . ?
C63 N4 Yb2 116.2(3) . . ?
C91 N4 Yb2 124.2(4) . . ?
C91 N4 C63 119.4(5) . . ?
C49 N2 Yb2 114.1(3) . . ?
C92 N2 Yb2 125.8(4) . . ?
C92 N2 C49 119.8(5) . . ?
C44 N3 Yb2 114.4(3) . . ?
C50 N3 Yb2 128.3(4) . . ?
C50 N3 C44 117.3(5) . . ?
C58 N5 Yb1 126.7(4) . . ?
C70 N5 Yb1 114.6(3) . . ?
C70 N5 C58 118.5(5) . . ?
C83 C84 C85 120.9(5) . . ?
C84 C85 O3 118.9(5) . . ?
C95 C85 O3 121.7(5) . . ?
C95 C85 C84 119.5(5) . . ?
C95 C75 N7 125.1(5) . . ?
C81 C82 C76 118.7(6) . . ?
C83 C82 C76 119.2(5) . . ?
C83 C82 C81 122.0(6) . . ?
C78 C76 C82 118.1(5) . . ?
C95 C76 C82 118.7(5) . . ?
C95 C76 C78 123.0(6) . . ?
C78 C79 C80 121.9(7) . . ?
C81 C80 C79 119.7(6) . . ?
C80 C81 C82 121.0(7) . . ?
C79 C78 C76 120.4(7) . . ?
C82 C83 C84 121.8(6) . . ?
C69 N7 Yb2 115.0(3) . . ?
C75 N7 Yb2 126.3(4) . . ?
C75 N7 C69 118.7(5) . . ?
C87 O8 Yb1 135.0(5) . . ?
C61 C90 C59 120.2(5) . . ?
O10 C90 C59 118.5(5) . . ?
O10 C90 C61 121.3(5) . . ?
N4 C91 C61 124.4(5) . . ?
N2 C92 C73 125.7(5) . . ?
Yb2 O10 Yb1 110.44(14) . . ?
C90 O10 Yb1 130.9(3) . . ?
C90 O10 Yb2 118.6(3) . . ?
O1 C94 C12 123.7(5) . . ?
C93 C94 C12 118.0(5) . . ?
C93 C94 O1 118.3(6) . . ?
C94 C93 C16 121.4(6) . . ?
C75 C95 C85 121.1(5) . . ?
C76 C95 C85 119.9(5) . . ?
C76 C95 C75 118.9(5) . . ?

_smtbx_masks_special_details     
'each void contains one disordered DCM and one disorded water molecule'
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 0.344 0.205 0.464 326.6 106.2 1DCM/1H2O
2 0.344 0.295 0.964 326.6 101.2 1DCM/1H2O
3 -0.344 0.705 0.036 326.6 102.3 1DCM/1H2O
4 -0.344 0.795 0.536 326.6 97.2 1DCM/1H2O


_olex2_exptl_crystal_mounting_method 
'Suitable crystal was selected and mounted on a glass fiber using n-paratone oil.'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
Yb1 H8a 1 2.8887 0.0200 0.0393
C87 H8a 1 1.8929 0.0200 0.0292
O8 H8a 1 0.8700 0.0100 -0.0096

