# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 1413797'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;
_audit_creation_date             2015-09-01
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.08.17 svn.r3210 for OlexSys, GUI svn.r5083)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H82 La2 N4 O12'
_chemical_formula_sum            'C84 H82 La2 N4 O12'
_chemical_formula_weight         1617.35
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.9648(8)
_cell_length_b                   23.1129(13)
_cell_length_c                   13.4817(8)
_cell_angle_alpha                90
_cell_angle_beta                 109.069(2)
_cell_angle_gamma                90
_cell_volume                     3818.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    297.04
_cell_measurement_theta_max      27.500
_cell_measurement_theta_min      3.090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7670
_exptl_absorpt_correction_T_max  0.8001
_exptl_absorpt_process_details   CrystalClear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            66013
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         3.090
_diffrn_ambient_temperature      297.04
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.948
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                14448
_reflns_number_total             17481
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.171
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 
;
 Flack x determined using 5992 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     936
_refine_ls_number_reflns         17481
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+4.6414P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0779
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C24'-C23 \\sim C23-C24
 with sigma of 0.02
3. Rigid bond restraints
 C43
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C23, C24, C24'
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Sof(H23C)=Sof(H23D)=Sof(C24')=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(1)
 Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C2(H2), C12(H12), C22(H22), C32(H32), C42(H42), C52(H52)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C13(H13A,H13B), C23(H23A,H23B), C23(H23C,H23D), C33(H33A,H33B),
 C43(H43A,H43B), C53(H53A,H53B)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C36(H36),
  C37(H37), C38(H38), C39(H39), C40(H40), C46(H46), C47(H47), C48(H48),
 C49(H49), C50(H50), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61),
  C62(H62), C63(H63), C65(H65), C66(H66), C68(H68), C69(H69), C70(H70),
 C73(H73), C74(H74), C75(H75), C77(H77), C78(H78), C80(H80), C81(H81), C82(H82)
5.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C14(H14A,H14B,H14C), C24(H24A,H24B,H24C), C24'(H24D,H24E,
 H24F), C34(H34A,H34B,H34C), C44(H44A,H44B,H44C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.59610(2) 0.29737(2) 0.87516(2) 0.02905(8) Uani 1 1 d . . . . .
La2 La 0.91328(2) 0.30384(2) 1.07044(2) 0.03225(9) Uani 1 1 d . . . . .
O1 O 0.6373(4) 0.2241(2) 1.0161(4) 0.0414(12) Uani 1 1 d . . . . .
O2 O 0.8149(4) 0.2186(2) 1.1073(4) 0.0435(12) Uani 1 1 d . . . . .
O3 O 0.5579(3) 0.3611(2) 1.0213(4) 0.0450(12) Uani 1 1 d . . . . .
O4 O 0.7311(3) 0.3433(2) 1.0514(3) 0.0372(11) Uani 1 1 d . . . . .
O5 O 0.6955(4) 0.3815(2) 0.8359(4) 0.0474(13) Uani 1 1 d . . . . .
O6 O 0.8723(4) 0.3752(2) 0.9290(4) 0.0505(15) Uani 1 1 d . . . . .
O7 O 0.7767(3) 0.2582(2) 0.8899(4) 0.0398(11) Uani 1 1 d . . . . .
O8 O 0.5316(4) 0.2022(2) 0.7733(4) 0.0500(13) Uani 1 1 d . . . . .
O9 O 0.5419(4) 0.2782(2) 0.6800(4) 0.0534(14) Uani 1 1 d . . . . .
O10 O 0.9652(5) 0.3185(2) 1.2699(4) 0.0634(16) Uani 1 1 d . . . . .
O11 O 0.9730(5) 0.3963(3) 1.1808(5) 0.0607(15) Uani 1 1 d . . . . .
O17 O 0.9510(4) 0.2388(2) 0.9307(4) 0.0488(13) Uani 1 1 d . . . . .
N1 N 0.4282(4) 0.3690(3) 0.7713(5) 0.0414(14) Uani 1 1 d . . . . .
N2 N 0.3892(4) 0.2728(2) 0.8710(5) 0.0376(13) Uani 1 1 d . . . . .
N3 N 1.1129(4) 0.3360(3) 1.0648(5) 0.0412(14) Uani 1 1 d . . . . .
N4 N 1.0905(5) 0.2387(3) 1.1713(5) 0.0475(15) Uani 1 1 d . . . . .
C1 C 0.7197(5) 0.1991(3) 1.0771(5) 0.0358(15) Uani 1 1 d . . . . .
C2 C 0.6978(6) 0.1388(3) 1.1133(6) 0.0483(19) Uani 1 1 d . . . . .
H2 H 0.6752 0.1142 1.0507 0.058 Uiso 1 1 calc R . . . .
C3 C 0.6023(8) 0.1413(5) 1.1546(10) 0.083(4) Uani 1 1 d . . . . .
H3A H 0.5426 0.1619 1.1045 0.099 Uiso 1 1 calc R . . . .
H3B H 0.6238 0.1630 1.2197 0.099 Uiso 1 1 calc R . . . .
C4 C 0.5619(10) 0.0820(6) 1.1741(13) 0.142(7) Uani 1 1 d . . . . .
H4A H 0.6062 0.0680 1.2416 0.212 Uiso 1 1 calc GR . . . .
H4B H 0.5664 0.0556 1.1206 0.212 Uiso 1 1 calc GR . . . .
H4C H 0.4874 0.0849 1.1723 0.212 Uiso 1 1 calc GR . . . .
C5 C 0.7968(6) 0.1110(3) 1.1894(7) 0.0500(19) Uani 1 1 d . . . . .
C6 C 0.8418(8) 0.0617(4) 1.1639(8) 0.075(3) Uani 1 1 d . . . . .
H6 H 0.8114 0.0457 1.0974 0.090 Uiso 1 1 calc R . . . .
C7 C 0.9307(11) 0.0357(5) 1.2343(13) 0.107(5) Uani 1 1 d . . . . .
H7 H 0.9607 0.0030 1.2142 0.128 Uiso 1 1 calc R . . . .
C8 C 0.9757(10) 0.0569(6) 1.3330(12) 0.111(5) Uani 1 1 d . . . . .
H8 H 1.0351 0.0385 1.3810 0.133 Uiso 1 1 calc R . . . .
C9 C 0.9325(10) 0.1049(6) 1.3596(10) 0.098(4) Uani 1 1 d . . . . .
H9 H 0.9624 0.1197 1.4271 0.118 Uiso 1 1 calc R . . . .
C10 C 0.8455(7) 0.1328(4) 1.2896(7) 0.063(2) Uani 1 1 d . . . . .
H10 H 0.8189 0.1666 1.3096 0.076 Uiso 1 1 calc R . . . .
C11 C 0.6557(5) 0.3664(3) 1.0762(6) 0.0328(16) Uani 1 1 d . . . . .
C12 C 0.6860(6) 0.3995(3) 1.1793(6) 0.0496(19) Uani 1 1 d . . . . .
H12 H 0.7658 0.4021 1.2059 0.059 Uiso 1 1 calc R . . . .
C13 C 0.6515(7) 0.3663(4) 1.2601(7) 0.059(2) Uani 1 1 d . . . . .
H13A H 0.5724 0.3659 1.2383 0.071 Uiso 1 1 calc R . . . .
H13B H 0.6778 0.3867 1.3265 0.071 Uiso 1 1 calc R . . . .
C14 C 0.6926(6) 0.3045(5) 1.2767(6) 0.069(2) Uani 1 1 d . . . . .
H14A H 0.6768 0.2882 1.3357 0.104 Uiso 1 1 calc GR . . . .
H14B H 0.7700 0.3041 1.2901 0.104 Uiso 1 1 calc GR . . . .
H14C H 0.6570 0.2821 1.2150 0.104 Uiso 1 1 calc GR . . . .
C15 C 0.6427(8) 0.4609(4) 1.1653(8) 0.060(3) Uani 1 1 d . . . . .
C16 C 0.7116(12) 0.5065(5) 1.1726(10) 0.106(4) Uani 1 1 d . . . . .
H16 H 0.7855 0.5003 1.1840 0.127 Uiso 1 1 calc R . . . .
C17 C 0.6691(17) 0.5634(6) 1.1627(13) 0.141(6) Uani 1 1 d . . . . .
H17 H 0.7155 0.5945 1.1651 0.170 Uiso 1 1 calc R . . . .
C18 C 0.5635(18) 0.5738(6) 1.1499(12) 0.134(6) Uani 1 1 d . . . . .
H18 H 0.5369 0.6114 1.1453 0.160 Uiso 1 1 calc R . . . .
C19 C 0.4999(13) 0.5298(6) 1.1440(12) 0.124(5) Uani 1 1 d . . . . .
H19 H 0.4262 0.5364 1.1329 0.148 Uiso 1 1 calc R . . . .
C20 C 0.5372(10) 0.4737(5) 1.1535(11) 0.098(4) Uani 1 1 d . . . . .
H20 H 0.4888 0.4437 1.1517 0.117 Uiso 1 1 calc R . . . .
C21 C 0.7902(6) 0.4010(3) 0.8693(6) 0.0422(17) Uani 1 1 d . . . . .
C22 C 0.8107(7) 0.4627(3) 0.8397(7) 0.056(2) Uani 1 1 d . . . . .
H22 H 0.8880 0.4649 0.8460 0.067 Uiso 1 1 calc R . . . .
C23 C 0.7947(12) 0.5027(5) 0.9224(10) 0.117(5) Uani 1 1 d D U . . .
H23A H 0.7167 0.5070 0.9078 0.140 Uiso 0.68(2) 1 calc R . P A 1
H23B H 0.8231 0.4830 0.9894 0.140 Uiso 0.68(2) 1 calc R . P A 1
H23C H 0.7653 0.5392 0.8897 0.140 Uiso 0.32(2) 1 calc R . P A 2
H23D H 0.7415 0.4857 0.9503 0.140 Uiso 0.32(2) 1 calc R . P A 2
C24 C 0.841(2) 0.5591(8) 0.9356(19) 0.162(13) Uani 0.68(2) 1 d D U P A 1
H24A H 0.9127 0.5575 0.9305 0.244 Uiso 0.68(2) 1 calc GR . P A 1
H24B H 0.8444 0.5738 1.0033 0.244 Uiso 0.68(2) 1 calc GR . P A 1
H24C H 0.7958 0.5842 0.8819 0.244 Uiso 0.68(2) 1 calc GR . P A 1
C24' C 0.892(3) 0.5136(17) 1.006(2) 0.109(15) Uani 0.32(2) 1 d D U P A 2
H24D H 0.9099 0.4806 1.0521 0.163 Uiso 0.32(2) 1 calc GR . P A 2
H24E H 0.8825 0.5469 1.0451 0.163 Uiso 0.32(2) 1 calc GR . P A 2
H24F H 0.9508 0.5208 0.9790 0.163 Uiso 0.32(2) 1 calc GR . P A 2
C25 C 0.7476(6) 0.4767(3) 0.7287(7) 0.0517(19) Uani 1 1 d . . . . .
C26 C 0.6565(8) 0.5110(4) 0.6986(9) 0.082(3) Uani 1 1 d . . . . .
H26 H 0.6319 0.5271 0.7500 0.098 Uiso 1 1 calc R . . . .
C27 C 0.6008(11) 0.5223(6) 0.5958(12) 0.107(5) Uani 1 1 d . . . . .
H27 H 0.5385 0.5453 0.5781 0.129 Uiso 1 1 calc R . . . .
C28 C 0.6356(13) 0.5005(6) 0.5197(11) 0.109(5) Uani 1 1 d . . . . .
H28 H 0.5974 0.5085 0.4497 0.131 Uiso 1 1 calc R . . . .
C29 C 0.7259(13) 0.4671(7) 0.5448(11) 0.114(4) Uani 1 1 d . . . . .
H29 H 0.7500 0.4521 0.4923 0.137 Uiso 1 1 calc R . . . .
C30 C 0.7830(9) 0.4553(5) 0.6505(9) 0.084(3) Uani 1 1 d . . . . .
H30 H 0.8456 0.4326 0.6679 0.101 Uiso 1 1 calc R . . . .
C31 C 0.8553(5) 0.2329(3) 0.8728(6) 0.0346(16) Uani 1 1 d . . . . .
C32 C 0.8296(6) 0.1930(3) 0.7758(6) 0.0448(18) Uani 1 1 d . . . . .
H32 H 0.7503 0.1877 0.7484 0.054 Uiso 1 1 calc R . . . .
C33 C 0.8805(8) 0.1339(4) 0.8101(7) 0.064(2) Uani 1 1 d . . . . .
H33A H 0.8690 0.1097 0.7487 0.077 Uiso 1 1 calc R . . . .
H33B H 0.9586 0.1385 0.8436 0.077 Uiso 1 1 calc R . . . .
C34 C 0.8336(10) 0.1043(5) 0.8851(10) 0.100(4) Uani 1 1 d . . . . .
H34A H 0.8641 0.1210 0.9537 0.150 Uiso 1 1 calc GR . . . .
H34B H 0.8509 0.0638 0.8883 0.150 Uiso 1 1 calc GR . . . .
H34C H 0.7558 0.1091 0.8613 0.150 Uiso 1 1 calc GR . . . .
C35 C 0.8638(6) 0.2230(4) 0.6912(6) 0.0464(18) Uani 1 1 d . . . . .
C36 C 0.8081(7) 0.2714(4) 0.6447(6) 0.062(2) Uani 1 1 d . . . . .
H36 H 0.7532 0.2860 0.6679 0.074 Uiso 1 1 calc R . . . .
C37 C 0.8319(7) 0.2988(6) 0.5638(6) 0.083(2) Uani 1 1 d . . . . .
H37 H 0.7930 0.3318 0.5337 0.099 Uiso 1 1 calc R . . . .
C38 C 0.9109(9) 0.2785(6) 0.5278(8) 0.096(4) Uani 1 1 d . . . . .
H38 H 0.9260 0.2968 0.4726 0.115 Uiso 1 1 calc R . . . .
C39 C 0.9680(8) 0.2305(6) 0.5744(8) 0.089(4) Uani 1 1 d . . . . .
H39 H 1.0230 0.2162 0.5509 0.107 Uiso 1 1 calc R . . . .
C40 C 0.9455(6) 0.2026(4) 0.6566(7) 0.065(2) Uani 1 1 d . . . . .
H40 H 0.9856 0.1702 0.6879 0.078 Uiso 1 1 calc R . . . .
C41 C 0.9969(6) 0.3695(4) 1.2654(6) 0.053(2) Uani 1 1 d . . . . .
C42 C 1.0717(8) 0.3980(5) 1.3659(7) 0.077(3) Uani 1 1 d . . . . .
H42 H 1.0622 0.3766 1.4250 0.092 Uiso 1 1 calc R . . . .
C43 C 1.0402(10) 0.4599(6) 1.3768(11) 0.117(5) Uani 1 1 d . U . . .
H43A H 1.1007 0.4793 1.4282 0.141 Uiso 1 1 calc R . . . .
H43B H 1.0267 0.4795 1.3101 0.141 Uiso 1 1 calc R . . . .
C44 C 0.9425(12) 0.4646(9) 1.4092(14) 0.198(11) Uani 1 1 d . . . . .
H44A H 0.9605 0.4535 1.4815 0.298 Uiso 1 1 calc GR . . . .
H44B H 0.8864 0.4396 1.3665 0.298 Uiso 1 1 calc GR . . . .
H44C H 0.9168 0.5039 1.4007 0.298 Uiso 1 1 calc GR . . . .
C45 C 1.1889(8) 0.3904(4) 1.3719(7) 0.068(2) Uani 1 1 d . . . . .
C46 C 1.2300(10) 0.4208(6) 1.3069(10) 0.091(4) Uani 1 1 d . . . . .
H46 H 1.1833 0.4446 1.2563 0.109 Uiso 1 1 calc R . . . .
C47 C 1.3389(13) 0.4177(7) 1.3130(13) 0.122(5) Uani 1 1 d . . . . .
H47 H 1.3650 0.4390 1.2678 0.146 Uiso 1 1 calc R . . . .
C48 C 1.4047(14) 0.3833(10) 1.3855(15) 0.147(8) Uani 1 1 d . . . . .
H48 H 1.4769 0.3800 1.3877 0.177 Uiso 1 1 calc R . . . .
C49 C 1.3741(15) 0.3542(8) 1.4535(13) 0.141(7) Uani 1 1 d . . . . .
H49 H 1.4249 0.3329 1.5054 0.169 Uiso 1 1 calc R . . . .
C50 C 1.2621(11) 0.3551(5) 1.4480(9) 0.100(4) Uani 1 1 d . . . . .
H50 H 1.2381 0.3328 1.4937 0.119 Uiso 1 1 calc R . . . .
C51 C 0.5154(6) 0.2274(4) 0.6867(6) 0.0427(18) Uani 1 1 d . . . . .
C52 C 0.4592(7) 0.1932(4) 0.5852(6) 0.058(2) Uani 1 1 d . . . . .
H52 H 0.4300 0.2214 0.5286 0.070 Uiso 1 1 calc R . . . .
C53 C 0.3650(7) 0.1563(4) 0.5908(8) 0.076(3) Uani 1 1 d . . . . .
H53A H 0.3398 0.1327 0.5280 0.092 Uiso 1 1 calc R . . . .
H53B H 0.3911 0.1304 0.6504 0.092 Uiso 1 1 calc R . . . .
C54 C 0.2700(9) 0.1903(6) 0.6010(11) 0.124(5) Uani 1 1 d . . . . .
H54A H 0.2935 0.2130 0.6640 0.187 Uiso 1 1 calc GR . . . .
H54B H 0.2135 0.1642 0.6040 0.187 Uiso 1 1 calc GR . . . .
H54C H 0.2423 0.2154 0.5415 0.187 Uiso 1 1 calc GR . . . .
C55 C 0.5473(7) 0.1588(4) 0.5601(6) 0.055(2) Uani 1 1 d . . . . .
C56 C 0.5917(9) 0.1801(5) 0.4877(8) 0.085(3) Uani 1 1 d . . . . .
H56 H 0.5666 0.2151 0.4543 0.102 Uiso 1 1 calc R . . . .
C57 C 0.6717(11) 0.1508(8) 0.4642(11) 0.115(5) Uani 1 1 d . . . . .
H57 H 0.7017 0.1665 0.4164 0.138 Uiso 1 1 calc R . . . .
C58 C 0.7077(11) 0.1000(7) 0.5086(12) 0.106(5) Uani 1 1 d . . . . .
H58 H 0.7617 0.0804 0.4907 0.127 Uiso 1 1 calc R . . . .
C59 C 0.6661(9) 0.0767(5) 0.5797(11) 0.093(4) Uani 1 1 d . . . . .
H59 H 0.6908 0.0410 0.6099 0.111 Uiso 1 1 calc R . . . .
C60 C 0.5848(8) 0.1069(4) 0.6077(8) 0.069(3) Uani 1 1 d . . . . .
H60 H 0.5571 0.0917 0.6577 0.083 Uiso 1 1 calc R . . . .
C61 C 1.0812(7) 0.1941(4) 1.2258(7) 0.071(3) Uani 1 1 d . . . . .
H61 H 1.0122 0.1843 1.2275 0.085 Uiso 1 1 calc R . . . .
C62 C 1.1706(9) 0.1596(5) 1.2827(9) 0.088(3) Uani 1 1 d . . . . .
H62 H 1.1610 0.1282 1.3220 0.105 Uiso 1 1 calc R . . . .
C63 C 1.2695(8) 0.1732(5) 1.2788(8) 0.076(3) Uani 1 1 d . . . . .
H63 H 1.3297 0.1513 1.3164 0.091 Uiso 1 1 calc R . . . .
C64 C 1.2833(6) 0.2196(4) 1.2195(6) 0.056(2) Uani 1 1 d . . . . .
C65 C 1.3861(6) 0.2353(5) 1.2093(8) 0.070(3) Uani 1 1 d . . . . .
H65 H 1.4476 0.2133 1.2431 0.084 Uiso 1 1 calc R . . . .
C66 C 1.3957(6) 0.2806(4) 1.1528(7) 0.069(3) Uani 1 1 d . . . . .
H66 H 1.4630 0.2885 1.1449 0.083 Uiso 1 1 calc R . . . .
C67 C 1.3054(5) 0.3174(3) 1.1036(6) 0.052(2) Uani 1 1 d . . . . .
C68 C 1.3140(6) 0.3661(4) 1.0470(7) 0.061(2) Uani 1 1 d . . . . .
H68 H 1.3800 0.3755 1.0377 0.073 Uiso 1 1 calc R . . . .
C69 C 1.2244(6) 0.3998(4) 1.0051(7) 0.060(2) Uani 1 1 d . . . . .
H69 H 1.2294 0.4339 0.9702 0.073 Uiso 1 1 calc R . . . .
C70 C 1.1259(6) 0.3830(4) 1.0150(7) 0.053(2) Uani 1 1 d . . . . .
H70 H 1.0653 0.4062 0.9846 0.064 Uiso 1 1 calc R . . . .
C71 C 1.2021(4) 0.3031(5) 1.1104(4) 0.0408(14) Uani 1 1 d . . . . .
C72 C 1.1906(5) 0.2527(3) 1.1682(6) 0.0450(18) Uani 1 1 d . . . . .
C73 C 0.4459(6) 0.4146(3) 0.7215(6) 0.054(2) Uani 1 1 d . . . . .
H73 H 0.5169 0.4217 0.7226 0.065 Uiso 1 1 calc R . . . .
C74 C 0.3647(8) 0.4529(4) 0.6673(7) 0.065(2) Uani 1 1 d . . . . .
H74 H 0.3808 0.4844 0.6318 0.078 Uiso 1 1 calc R . . . .
C75 C 0.2613(8) 0.4435(4) 0.6670(8) 0.069(3) Uani 1 1 d . . . . .
H75 H 0.2062 0.4695 0.6334 0.082 Uiso 1 1 calc R . . . .
C76 C 0.2377(6) 0.3953(4) 0.7166(6) 0.055(2) Uani 1 1 d . . . . .
C77 C 0.1293(6) 0.3807(4) 0.7159(8) 0.072(3) Uani 1 1 d . . . . .
H77 H 0.0713 0.4047 0.6811 0.086 Uiso 1 1 calc R . . . .
C78 C 0.1104(6) 0.3336(4) 0.7639(8) 0.071(3) Uani 1 1 d . . . . .
H78 H 0.0397 0.3257 0.7626 0.085 Uiso 1 1 calc R . . . .
C79 C 0.1965(4) 0.2950(4) 0.8172(5) 0.0488(18) Uani 1 1 d . . . . .
C80 C 0.1799(6) 0.2453(4) 0.8697(7) 0.059(2) Uani 1 1 d . . . . .
H80 H 0.1106 0.2363 0.8712 0.071 Uiso 1 1 calc R . . . .
C81 C 0.2649(7) 0.2108(4) 0.9178(7) 0.057(2) Uani 1 1 d . . . . .
H81 H 0.2547 0.1772 0.9514 0.069 Uiso 1 1 calc R . . . .
C82 C 0.3694(6) 0.2260(3) 0.9169(6) 0.0460(18) Uani 1 1 d . . . . .
H82 H 0.4275 0.2018 0.9505 0.055 Uiso 1 1 calc R . . . .
C83 C 0.3038(4) 0.3071(4) 0.8204(5) 0.0378(16) Uani 1 1 d . . . . .
C84 C 0.3244(5) 0.3586(3) 0.7692(5) 0.0400(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 La2 4.0975(4) . ?
La1 O1 2.469(5) . ?
La1 O3 2.633(5) . ?
La1 O4 2.668(4) . ?
La1 O5 2.484(4) . ?
La1 O7 2.457(4) . ?
La1 O8 2.583(5) . ?
La1 O9 2.531(5) . ?
La1 N1 2.730(5) . ?
La1 N2 2.724(5) . ?
La1 C11 3.020(7) . ?
La1 C51 2.904(7) . ?
La2 O2 2.483(4) . ?
La2 O4 2.466(4) . ?
La2 O6 2.445(5) . ?
La2 O7 2.712(5) . ?
La2 O10 2.572(5) . ?
La2 O11 2.575(5) . ?
La2 O17 2.578(5) . ?
La2 N3 2.717(5) . ?
La2 N4 2.712(6) . ?
La2 C31 3.008(7) . ?
La2 C41 2.919(8) . ?
O1 C1 1.257(8) . ?
O2 C1 1.250(8) . ?
O3 C11 1.248(8) . ?
O4 C11 1.251(7) . ?
O5 C21 1.245(8) . ?
O6 C21 1.256(8) . ?
O7 C31 1.261(8) . ?
O8 C51 1.258(9) . ?
O9 C51 1.235(9) . ?
O10 C41 1.256(10) . ?
O11 C41 1.245(10) . ?
O17 C31 1.239(8) . ?
N1 C73 1.310(9) . ?
N1 C84 1.358(8) . ?
N2 C82 1.311(9) . ?
N2 C83 1.352(8) . ?
N3 C70 1.317(10) . ?
N3 C71 1.352(9) . ?
N4 C61 1.294(10) . ?
N4 C72 1.352(9) . ?
C1 C2 1.532(10) . ?
C2 H2 0.9800 . ?
C2 C3 1.516(12) . ?
C2 C5 1.501(11) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.520(14) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.374(11) . ?
C5 C10 1.385(12) . ?
C6 H6 0.9300 . ?
C6 C7 1.370(15) . ?
C7 H7 0.9300 . ?
C7 C8 1.357(18) . ?
C8 H8 0.9300 . ?
C8 C9 1.345(18) . ?
C9 H9 0.9300 . ?
C9 C10 1.371(14) . ?
C10 H10 0.9300 . ?
C11 C12 1.521(10) . ?
C12 H12 0.9800 . ?
C12 C13 1.514(11) . ?
C12 C15 1.515(12) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.515(13) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.365(14) . ?
C15 C20 1.357(14) . ?
C16 H16 0.9300 . ?
C16 C17 1.415(18) . ?
C17 H17 0.9300 . ?
C17 C18 1.34(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.295(19) . ?
C19 H19 0.9300 . ?
C19 C20 1.375(15) . ?
C20 H20 0.9300 . ?
C21 C22 1.527(10) . ?
C22 H22 0.9800 . ?
C22 C23 1.515(15) . ?
C22 C25 1.488(11) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C23 H23D 0.9700 . ?
C23 C24 1.420(19) . ?
C23 C24' 1.42(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24' H24D 0.9600 . ?
C24' H24E 0.9600 . ?
C24' H24F 0.9600 . ?
C25 C26 1.369(11) . ?
C25 C30 1.372(13) . ?
C26 H26 0.9300 . ?
C26 C27 1.363(16) . ?
C27 H27 0.9300 . ?
C27 C28 1.35(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.349(18) . ?
C29 H29 0.9300 . ?
C29 C30 1.402(16) . ?
C30 H30 0.9300 . ?
C31 C32 1.545(10) . ?
C32 H32 0.9800 . ?
C32 C33 1.521(11) . ?
C32 C35 1.520(11) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.505(14) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.366(11) . ?
C35 C40 1.373(10) . ?
C36 H36 0.9300 . ?
C36 C37 1.381(12) . ?
C37 H37 0.9300 . ?
C37 C38 1.353(14) . ?
C38 H38 0.9300 . ?
C38 C39 1.369(15) . ?
C39 H39 0.9300 . ?
C39 C40 1.393(13) . ?
C40 H40 0.9300 . ?
C41 C42 1.534(11) . ?
C42 H42 0.9800 . ?
C42 C43 1.509(15) . ?
C42 C45 1.506(13) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.474(18) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.360(15) . ?
C45 C50 1.408(14) . ?
C46 H46 0.9300 . ?
C46 C47 1.389(16) . ?
C47 H47 0.9300 . ?
C47 C48 1.33(2) . ?
C48 H48 0.9300 . ?
C48 C49 1.30(2) . ?
C49 H49 0.9300 . ?
C49 C50 1.431(18) . ?
C50 H50 0.9300 . ?
C51 C52 1.541(10) . ?
C52 H52 0.9800 . ?
C52 C53 1.512(12) . ?
C52 C55 1.518(11) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.506(13) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.376(13) . ?
C55 C60 1.374(13) . ?
C56 H56 0.9300 . ?
C56 C57 1.360(16) . ?
C57 H57 0.9300 . ?
C57 C58 1.332(19) . ?
C58 H58 0.9300 . ?
C58 C59 1.356(18) . ?
C59 H59 0.9300 . ?
C59 C60 1.414(14) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C61 C62 1.409(12) . ?
C62 H62 0.9300 . ?
C62 C63 1.339(14) . ?
C63 H63 0.9300 . ?
C63 C64 1.383(13) . ?
C64 C65 1.431(12) . ?
C64 C72 1.402(10) . ?
C65 H65 0.9300 . ?
C65 C66 1.323(12) . ?
C66 H66 0.9300 . ?
C66 C67 1.424(11) . ?
C67 C68 1.385(11) . ?
C67 C71 1.411(8) . ?
C68 H68 0.9300 . ?
C68 C69 1.359(12) . ?
C69 H69 0.9300 . ?
C69 C70 1.382(10) . ?
C70 H70 0.9300 . ?
C71 C72 1.436(12) . ?
C73 H73 0.9300 . ?
C73 C74 1.388(10) . ?
C74 H74 0.9300 . ?
C74 C75 1.357(13) . ?
C75 H75 0.9300 . ?
C75 C76 1.385(13) . ?
C76 C77 1.442(12) . ?
C76 C84 1.402(10) . ?
C77 H77 0.9300 . ?
C77 C78 1.329(13) . ?
C78 H78 0.9300 . ?
C78 C79 1.426(12) . ?
C79 C80 1.401(12) . ?
C79 C83 1.406(8) . ?
C80 H80 0.9300 . ?
C80 C81 1.342(12) . ?
C81 H81 0.9300 . ?
C81 C82 1.403(10) . ?
C82 H82 0.9300 . ?
C83 C84 1.443(11) . ?

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 La1 La2 67.12(11) . . ?
O1 La1 O3 81.60(17) . . ?
O1 La1 O4 70.95(15) . . ?
O1 La1 O5 134.74(16) . . ?
O1 La1 O8 77.08(17) . . ?
O1 La1 O9 126.61(17) . . ?
O1 La1 N1 138.28(17) . . ?
O1 La1 N2 80.61(16) . . ?
O1 La1 C11 75.17(19) . . ?
O1 La1 C51 102.5(2) . . ?
O3 La1 La2 83.88(10) . . ?
O3 La1 O4 48.70(13) . . ?
O3 La1 N1 74.40(16) . . ?
O3 La1 N2 72.99(15) . . ?
O3 La1 C11 24.28(15) . . ?
O3 La1 C51 149.80(17) . . ?
O4 La1 La2 35.38(9) . . ?
O4 La1 N1 113.36(16) . . ?
O4 La1 N2 117.14(15) . . ?
O4 La1 C11 24.42(15) . . ?
O4 La1 C51 160.91(16) . . ?
O5 La1 La2 68.08(10) . . ?
O5 La1 O3 87.68(17) . . ?
O5 La1 O4 69.11(15) . . ?
O5 La1 O8 130.80(17) . . ?
O5 La1 O9 84.42(17) . . ?
O5 La1 N1 78.36(16) . . ?
O5 La1 N2 137.32(16) . . ?
O5 La1 C11 77.27(18) . . ?
O5 La1 C51 108.3(2) . . ?
O7 La1 La2 39.80(11) . . ?
O7 La1 O1 74.00(16) . . ?
O7 La1 O3 123.55(14) . . ?
O7 La1 O4 75.17(14) . . ?
O7 La1 O5 76.00(16) . . ?
O7 La1 O8 82.17(16) . . ?
O7 La1 O9 87.31(16) . . ?
O7 La1 N1 147.59(17) . . ?
O7 La1 N2 146.17(16) . . ?
O7 La1 C11 99.46(16) . . ?
O7 La1 C51 85.81(17) . . ?
O8 La1 La2 117.08(12) . . ?
O8 La1 O3 140.07(16) . . ?
O8 La1 O4 144.74(16) . . ?
O8 La1 N1 100.28(17) . . ?
O8 La1 N2 70.49(16) . . ?
O8 La1 C11 150.51(18) . . ?
O8 La1 C51 25.67(19) . . ?
O9 La1 La2 123.64(12) . . ?
O9 La1 O3 145.07(16) . . ?
O9 La1 O4 150.95(15) . . ?
O9 La1 O8 50.67(16) . . ?
O9 La1 N1 70.68(17) . . ?
O9 La1 N2 90.29(17) . . ?
O9 La1 C11 158.19(18) . . ?
O9 La1 C51 25.09(18) . . ?
N1 La1 La2 140.56(12) . . ?
N1 La1 C11 93.85(18) . . ?
N1 La1 C51 83.70(19) . . ?
N2 La1 La2 142.69(12) . . ?
N2 La1 N1 60.08(17) . . ?
N2 La1 C11 95.17(17) . . ?
N2 La1 C51 78.16(19) . . ?
C11 La1 La2 59.68(13) . . ?
C51 La1 La2 125.57(14) . . ?
C51 La1 C11 173.3(2) . . ?
O2 La2 La1 68.05(10) . . ?
O2 La2 O7 69.13(15) . . ?
O2 La2 O10 82.62(17) . . ?
O2 La2 O11 128.31(18) . . ?
O2 La2 O17 85.19(17) . . ?
O2 La2 N3 141.13(17) . . ?
O2 La2 N4 82.27(17) . . ?
O2 La2 C31 75.43(18) . . ?
O2 La2 C41 107.2(2) . . ?
O4 La2 La1 38.80(10) . . ?
O4 La2 O2 77.12(15) . . ?
O4 La2 O7 74.22(13) . . ?
O4 La2 O10 88.54(16) . . ?
O4 La2 O11 81.36(17) . . ?
O4 La2 O17 122.92(14) . . ?
O4 La2 N3 141.69(17) . . ?
O4 La2 N4 152.03(17) . . ?
O4 La2 C31 98.98(16) . . ?
O4 La2 C41 87.87(19) . . ?
O6 La2 La1 66.85(12) . . ?
O6 La2 O2 134.12(16) . . ?
O6 La2 O4 73.32(16) . . ?
O6 La2 O7 69.53(17) . . ?
O6 La2 O10 129.99(19) . . ?
O6 La2 O11 80.7(2) . . ?
O6 La2 O17 82.40(18) . . ?
O6 La2 N3 76.11(17) . . ?
O6 La2 N4 134.30(18) . . ?
O6 La2 C31 75.5(2) . . ?
O6 La2 C41 105.9(2) . . ?
O7 La2 La1 35.43(9) . . ?
O7 La2 N3 115.45(16) . . ?
O7 La2 C31 24.78(15) . . ?
O7 La2 C41 162.09(18) . . ?
O10 La2 La1 122.78(13) . . ?
O10 La2 O7 149.39(16) . . ?
O10 La2 O11 50.20(18) . . ?
O10 La2 O17 142.49(17) . . ?
O10 La2 N3 93.82(18) . . ?
O10 La2 N4 70.08(19) . . ?
O10 La2 C31 154.46(19) . . ?
O10 La2 C41 25.4(2) . . ?
O11 La2 La1 116.79(13) . . ?
O11 La2 O7 145.71(17) . . ?
O11 La2 O17 144.40(17) . . ?
O11 La2 N3 71.33(18) . . ?
O11 La2 N4 97.2(2) . . ?
O11 La2 C31 154.9(2) . . ?
O11 La2 C41 25.2(2) . . ?
O17 La2 La1 84.22(10) . . ?
O17 La2 O7 48.84(13) . . ?
O17 La2 N3 74.29(16) . . ?
O17 La2 N4 73.21(17) . . ?
O17 La2 C31 24.08(15) . . ?
O17 La2 C41 149.01(18) . . ?
N3 La2 La1 139.22(13) . . ?
N3 La2 C31 95.11(18) . . ?
N3 La2 C41 78.8(2) . . ?
N4 La2 La1 144.08(14) . . ?
N4 La2 O7 115.60(17) . . ?
N4 La2 N3 60.48(19) . . ?
N4 La2 C31 93.85(19) . . ?
N4 La2 C41 80.3(2) . . ?
C31 La2 La1 60.20(13) . . ?
C41 La2 La1 126.66(16) . . ?
C41 La2 C31 173.09(19) . . ?
C1 O1 La1 138.0(4) . . ?
C1 O2 La2 137.6(4) . . ?
C11 O3 La1 95.5(4) . . ?
La2 O4 La1 105.82(16) . . ?
C11 O4 La1 93.7(4) . . ?
C11 O4 La2 159.3(4) . . ?
C21 O5 La1 136.5(5) . . ?
C21 O6 La2 137.9(5) . . ?
La1 O7 La2 104.77(16) . . ?
C31 O7 La1 164.3(5) . . ?
C31 O7 La2 90.9(4) . . ?
C51 O8 La1 91.5(4) . . ?
C51 O9 La1 94.6(5) . . ?
C41 O10 La2 92.9(5) . . ?
C41 O11 La2 93.0(5) . . ?
C31 O17 La2 97.8(4) . . ?
C73 N1 La1 120.4(5) . . ?
C73 N1 C84 118.1(6) . . ?
C84 N1 La1 121.5(5) . . ?
C82 N2 La1 120.4(4) . . ?
C82 N2 C83 117.9(6) . . ?
C83 N2 La1 121.8(4) . . ?
C70 N3 La2 121.4(5) . . ?
C70 N3 C71 117.6(6) . . ?
C71 N3 La2 121.0(5) . . ?
C61 N4 La2 120.5(5) . . ?
C61 N4 C72 118.5(7) . . ?
C72 N4 La2 121.1(5) . . ?
O1 C1 C2 114.9(6) . . ?
O2 C1 O1 125.7(6) . . ?
O2 C1 C2 119.4(6) . . ?
C1 C2 H2 106.7 . . ?
C3 C2 C1 110.0(7) . . ?
C3 C2 H2 106.7 . . ?
C5 C2 C1 113.6(6) . . ?
C5 C2 H2 106.7 . . ?
C5 C2 C3 112.5(7) . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
C2 C3 C4 113.5(10) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C2 121.5(9) . . ?
C6 C5 C10 116.7(8) . . ?
C10 C5 C2 121.8(7) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.4(11) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.0(11) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 120.8 . . ?
C9 C8 C7 118.4(11) . . ?
C9 C8 H8 120.8 . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.7(13) . . ?
C10 C9 H9 119.2 . . ?
C5 C10 H10 119.6 . . ?
C9 C10 C5 120.7(10) . . ?
C9 C10 H10 119.6 . . ?
O3 C11 La1 60.2(3) . . ?
O3 C11 O4 122.0(6) . . ?
O3 C11 C12 120.1(6) . . ?
O4 C11 La1 61.9(3) . . ?
O4 C11 C12 117.8(6) . . ?
C12 C11 La1 178.3(5) . . ?
C11 C12 H12 107.0 . . ?
C13 C12 C11 110.7(7) . . ?
C13 C12 H12 107.0 . . ?
C13 C12 C15 112.3(7) . . ?
C15 C12 C11 112.5(7) . . ?
C15 C12 H12 107.0 . . ?
C12 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
C12 C13 C14 114.3(7) . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C12 120.5(10) . . ?
C20 C15 C12 122.5(9) . . ?
C20 C15 C16 116.8(10) . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119.0(14) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.8(15) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 121.0 . . ?
C19 C18 C17 118.0(14) . . ?
C19 C18 H18 121.0 . . ?
C18 C19 H19 118.8 . . ?
C18 C19 C20 122.5(15) . . ?
C20 C19 H19 118.8 . . ?
C15 C20 C19 121.8(12) . . ?
C15 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
O5 C21 O6 126.1(7) . . ?
O5 C21 C22 118.6(7) . . ?
O6 C21 C22 115.3(6) . . ?
C21 C22 H22 106.7 . . ?
C23 C22 C21 107.5(8) . . ?
C23 C22 H22 106.7 . . ?
C25 C22 C21 112.4(6) . . ?
C25 C22 H22 106.7 . . ?
C25 C22 C23 116.4(8) . . ?
C22 C23 H23A 107.3 . . ?
C22 C23 H23B 107.3 . . ?
C22 C23 H23C 108.9 . . ?
C22 C23 H23D 108.9 . . ?
H23A C23 H23B 106.9 . . ?
H23C C23 H23D 107.7 . . ?
C24 C23 C22 120.0(16) . . ?
C24 C23 H23A 107.3 . . ?
C24 C23 H23B 107.3 . . ?
C24' C23 C22 113(2) . . ?
C24' C23 H23C 108.9 . . ?
C24' C23 H23D 108.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24' H24D 109.5 . . ?
C23 C24' H24E 109.5 . . ?
C23 C24' H24F 109.5 . . ?
H24D C24' H24E 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C26 C25 C22 124.2(9) . . ?
C26 C25 C30 117.0(9) . . ?
C30 C25 C22 118.8(8) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 C25 122.1(12) . . ?
C27 C26 H26 118.9 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.3(13) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.1(13) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.6(14) . . ?
C30 C29 H29 120.2 . . ?
C25 C30 C29 120.8(11) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
O7 C31 La2 64.4(4) . . ?
O7 C31 C32 118.0(6) . . ?
O17 C31 La2 58.1(4) . . ?
O17 C31 O7 122.4(7) . . ?
O17 C31 C32 119.7(6) . . ?
C32 C31 La2 176.2(5) . . ?
C31 C32 H32 107.6 . . ?
C33 C32 C31 109.0(6) . . ?
C33 C32 H32 107.6 . . ?
C35 C32 C31 109.1(6) . . ?
C35 C32 H32 107.6 . . ?
C35 C32 C33 115.8(6) . . ?
C32 C33 H33A 109.1 . . ?
C32 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 C32 112.5(8) . . ?
C34 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C32 118.6(7) . . ?
C36 C35 C40 118.4(8) . . ?
C40 C35 C32 122.9(8) . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C37 121.2(9) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 121.0(12) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 H38 120.8 . . ?
C37 C38 C39 118.4(10) . . ?
C39 C38 H38 120.8 . . ?
C38 C39 H39 119.4 . . ?
C38 C39 C40 121.2(10) . . ?
C40 C39 H39 119.4 . . ?
C35 C40 C39 119.8(9) . . ?
C35 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
O10 C41 La2 61.6(4) . . ?
O10 C41 C42 118.9(8) . . ?
O11 C41 La2 61.8(4) . . ?
O11 C41 O10 121.7(7) . . ?
O11 C41 C42 119.4(9) . . ?
C42 C41 La2 163.8(6) . . ?
C41 C42 H42 106.9 . . ?
C43 C42 C41 112.4(9) . . ?
C43 C42 H42 106.9 . . ?
C45 C42 C41 109.4(7) . . ?
C45 C42 H42 106.9 . . ?
C45 C42 C43 113.9(9) . . ?
C42 C43 H43A 109.1 . . ?
C42 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
C44 C43 C42 112.6(14) . . ?
C44 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C42 120.4(10) . . ?
C46 C45 C50 117.2(11) . . ?
C50 C45 C42 122.3(10) . . ?
C45 C46 H46 118.7 . . ?
C45 C46 C47 122.7(13) . . ?
C47 C46 H46 118.7 . . ?
C46 C47 H47 121.0 . . ?
C48 C47 C46 118.0(16) . . ?
C48 C47 H47 121.0 . . ?
C47 C48 H48 118.0 . . ?
C49 C48 C47 123.9(19) . . ?
C49 C48 H48 118.0 . . ?
C48 C49 H49 120.2 . . ?
C48 C49 C50 119.7(17) . . ?
C50 C49 H49 120.2 . . ?
C45 C50 C49 118.5(13) . . ?
C45 C50 H50 120.8 . . ?
C49 C50 H50 120.8 . . ?
O8 C51 La1 62.8(4) . . ?
O8 C51 C52 118.3(7) . . ?
O9 C51 La1 60.3(4) . . ?
O9 C51 O8 122.7(7) . . ?
O9 C51 C52 118.9(7) . . ?
C52 C51 La1 173.3(5) . . ?
C51 C52 H52 107.5 . . ?
C53 C52 C51 113.5(7) . . ?
C53 C52 H52 107.5 . . ?
C53 C52 C55 113.2(7) . . ?
C55 C52 C51 107.1(6) . . ?
C55 C52 H52 107.5 . . ?
C52 C53 H53A 108.7 . . ?
C52 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
C54 C53 C52 114.1(9) . . ?
C54 C53 H53A 108.7 . . ?
C54 C53 H53B 108.7 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C52 119.3(9) . . ?
C60 C55 C52 122.1(8) . . ?
C60 C55 C56 118.6(9) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 C55 120.9(12) . . ?
C57 C56 H56 119.5 . . ?
C56 C57 H57 119.4 . . ?
C58 C57 C56 121.2(13) . . ?
C58 C57 H57 119.4 . . ?
C57 C58 H58 119.8 . . ?
C57 C58 C59 120.4(12) . . ?
C59 C58 H58 119.8 . . ?
C58 C59 H59 120.1 . . ?
C58 C59 C60 119.7(12) . . ?
C60 C59 H59 120.1 . . ?
C55 C60 C59 119.2(10) . . ?
C55 C60 H60 120.4 . . ?
C59 C60 H60 120.4 . . ?
N4 C61 H61 118.4 . . ?
N4 C61 C62 123.2(9) . . ?
C62 C61 H61 118.4 . . ?
C61 C62 H62 120.9 . . ?
C63 C62 C61 118.2(10) . . ?
C63 C62 H62 120.9 . . ?
C62 C63 H63 119.6 . . ?
C62 C63 C64 120.8(9) . . ?
C64 C63 H63 119.6 . . ?
C63 C64 C65 123.6(8) . . ?
C63 C64 C72 117.2(8) . . ?
C72 C64 C65 119.2(8) . . ?
C64 C65 H65 119.2 . . ?
C66 C65 C64 121.5(8) . . ?
C66 C65 H65 119.2 . . ?
C65 C66 H66 119.3 . . ?
C65 C66 C67 121.5(7) . . ?
C67 C66 H66 119.3 . . ?
C68 C67 C66 122.7(7) . . ?
C68 C67 C71 118.4(7) . . ?
C71 C67 C66 118.9(8) . . ?
C67 C68 H68 120.6 . . ?
C69 C68 C67 118.9(7) . . ?
C69 C68 H68 120.6 . . ?
C68 C69 H69 120.3 . . ?
C68 C69 C70 119.3(8) . . ?
C70 C69 H69 120.3 . . ?
N3 C70 C69 123.9(8) . . ?
N3 C70 H70 118.1 . . ?
C69 C70 H70 118.1 . . ?
N3 C71 C67 121.8(8) . . ?
N3 C71 C72 118.5(5) . . ?
C67 C71 C72 119.7(7) . . ?
N4 C72 C64 122.1(8) . . ?
N4 C72 C71 118.9(6) . . ?
C64 C72 C71 119.1(7) . . ?
N1 C73 H73 118.2 . . ?
N1 C73 C74 123.6(8) . . ?
C74 C73 H73 118.2 . . ?
C73 C74 H74 120.7 . . ?
C75 C74 C73 118.5(9) . . ?
C75 C74 H74 120.7 . . ?
C74 C75 H75 119.9 . . ?
C74 C75 C76 120.1(8) . . ?
C76 C75 H75 119.9 . . ?
C75 C76 C77 123.6(8) . . ?
C75 C76 C84 117.7(8) . . ?
C84 C76 C77 118.7(8) . . ?
C76 C77 H77 119.2 . . ?
C78 C77 C76 121.5(8) . . ?
C78 C77 H77 119.2 . . ?
C77 C78 H78 119.3 . . ?
C77 C78 C79 121.3(8) . . ?
C79 C78 H78 119.3 . . ?
C80 C79 C78 122.9(7) . . ?
C80 C79 C83 117.4(7) . . ?
C83 C79 C78 119.6(9) . . ?
C79 C80 H80 120.2 . . ?
C81 C80 C79 119.5(7) . . ?
C81 C80 H80 120.2 . . ?
C80 C81 H81 120.3 . . ?
C80 C81 C82 119.3(8) . . ?
C82 C81 H81 120.3 . . ?
N2 C82 C81 123.3(7) . . ?
N2 C82 H82 118.4 . . ?
C81 C82 H82 118.4 . . ?
N2 C83 C79 122.5(8) . . ?
N2 C83 C84 118.5(5) . . ?
C79 C83 C84 119.0(7) . . ?
N1 C84 C76 121.9(7) . . ?
N1 C84 C83 118.2(6) . . ?
C76 C84 C83 119.9(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La1 O1 C1 O2 25.7(12) . . . . ?
La1 O1 C1 C2 -152.7(5) . . . . ?
La1 O3 C11 O4 -0.8(7) . . . . ?
La1 O3 C11 C12 -178.1(6) . . . . ?
La1 O4 C11 O3 0.8(7) . . . . ?
La1 O4 C11 C12 178.1(6) . . . . ?
La1 O5 C21 O6 11.8(13) . . . . ?
La1 O5 C21 C22 -165.9(5) . . . . ?
La1 O7 C31 La2 173.9(18) . . . . ?
La1 O7 C31 O17 170.6(12) . . . . ?
La1 O7 C31 C32 -10(2) . . . . ?
La1 O8 C51 O9 7.0(8) . . . . ?
La1 O8 C51 C52 -172.5(6) . . . . ?
La1 O9 C51 O8 -7.2(8) . . . . ?
La1 O9 C51 C52 172.3(6) . . . . ?
La1 N1 C73 C74 -179.9(6) . . . . ?
La1 N1 C84 C76 179.7(5) . . . . ?
La1 N1 C84 C83 -2.2(8) . . . . ?
La1 N2 C82 C81 179.9(6) . . . . ?
La1 N2 C83 C79 179.8(5) . . . . ?
La1 N2 C83 C84 -1.1(8) . . . . ?
La2 O2 C1 O1 -5.7(12) . . . . ?
La2 O2 C1 C2 172.6(5) . . . . ?
La2 O4 C11 La1 -160.9(13) . . . . ?
La2 O4 C11 O3 -160.1(9) . . . . ?
La2 O4 C11 C12 17.2(17) . . . . ?
La2 O6 C21 O5 -31.4(13) . . . . ?
La2 O6 C21 C22 146.4(6) . . . . ?
La2 O7 C31 O17 -3.3(7) . . . . ?
La2 O7 C31 C32 176.6(6) . . . . ?
La2 O10 C41 O11 15.3(8) . . . . ?
La2 O10 C41 C42 -161.6(7) . . . . ?
La2 O11 C41 O10 -15.3(8) . . . . ?
La2 O11 C41 C42 161.6(7) . . . . ?
La2 O17 C31 O7 3.5(8) . . . . ?
La2 O17 C31 C32 -176.4(6) . . . . ?
La2 N3 C70 C69 -176.6(6) . . . . ?
La2 N3 C71 C67 176.6(5) . . . . ?
La2 N3 C71 C72 -4.2(9) . . . . ?
La2 N4 C61 C62 -177.9(8) . . . . ?
La2 N4 C72 C64 -179.8(6) . . . . ?
La2 N4 C72 C71 0.2(9) . . . . ?
La2 C41 C42 C43 135(2) . . . . ?
La2 C41 C42 C45 7(3) . . . . ?
O1 C1 C2 C3 -50.5(10) . . . . ?
O1 C1 C2 C5 -177.7(7) . . . . ?
O2 C1 C2 C3 131.0(8) . . . . ?
O2 C1 C2 C5 3.8(10) . . . . ?
O3 C11 C12 C13 69.6(9) . . . . ?
O3 C11 C12 C15 -56.9(10) . . . . ?
O4 C11 C12 C13 -107.7(7) . . . . ?
O4 C11 C12 C15 125.8(8) . . . . ?
O5 C21 C22 C23 89.2(10) . . . . ?
O5 C21 C22 C25 -40.2(11) . . . . ?
O6 C21 C22 C23 -88.8(10) . . . . ?
O6 C21 C22 C25 141.9(8) . . . . ?
O7 C31 C32 C33 -127.3(7) . . . . ?
O7 C31 C32 C35 105.4(7) . . . . ?
O8 C51 C52 C53 41.6(10) . . . . ?
O8 C51 C52 C55 -84.2(9) . . . . ?
O9 C51 C52 C53 -137.9(8) . . . . ?
O9 C51 C52 C55 96.3(9) . . . . ?
O10 C41 C42 C43 -137.6(9) . . . . ?
O10 C41 C42 C45 94.7(10) . . . . ?
O11 C41 C42 C43 45.4(12) . . . . ?
O11 C41 C42 C45 -82.3(11) . . . . ?
O17 C31 C32 C33 52.6(9) . . . . ?
O17 C31 C32 C35 -74.7(9) . . . . ?
N1 C73 C74 C75 1.2(14) . . . . ?
N2 C83 C84 N1 2.2(9) . . . . ?
N2 C83 C84 C76 -179.6(6) . . . . ?
N3 C71 C72 N4 2.6(10) . . . . ?
N3 C71 C72 C64 -177.3(7) . . . . ?
N4 C61 C62 C63 -1.0(18) . . . . ?
C1 C2 C3 C4 169.7(10) . . . . ?
C1 C2 C5 C6 -114.7(8) . . . . ?
C1 C2 C5 C10 67.1(10) . . . . ?
C2 C5 C6 C7 -178.5(8) . . . . ?
C2 C5 C10 C9 176.7(9) . . . . ?
C3 C2 C5 C6 119.5(9) . . . . ?
C3 C2 C5 C10 -58.8(10) . . . . ?
C5 C2 C3 C4 -62.5(13) . . . . ?
C5 C6 C7 C8 1.7(16) . . . . ?
C6 C5 C10 C9 -1.7(13) . . . . ?
C6 C7 C8 C9 -1.4(19) . . . . ?
C7 C8 C9 C10 -0.4(19) . . . . ?
C8 C9 C10 C5 2.0(17) . . . . ?
C10 C5 C6 C7 -0.1(13) . . . . ?
C11 C12 C13 C14 53.2(9) . . . . ?
C11 C12 C15 C16 -106.7(10) . . . . ?
C11 C12 C15 C20 78.6(12) . . . . ?
C12 C15 C16 C17 -177.9(12) . . . . ?
C12 C15 C20 C19 178.0(11) . . . . ?
C13 C12 C15 C16 127.7(10) . . . . ?
C13 C12 C15 C20 -47.0(13) . . . . ?
C15 C12 C13 C14 179.9(7) . . . . ?
C15 C16 C17 C18 2(2) . . . . ?
C16 C15 C20 C19 3.1(19) . . . . ?
C16 C17 C18 C19 -2(3) . . . . ?
C17 C18 C19 C20 2(3) . . . . ?
C18 C19 C20 C15 -3(2) . . . . ?
C20 C15 C16 C17 -2.9(18) . . . . ?
C21 C22 C23 C24 159.9(16) . . . . ?
C21 C22 C23 C24' 91.6(19) . . . . ?
C21 C22 C25 C26 104.9(9) . . . . ?
C21 C22 C25 C30 -76.5(10) . . . . ?
C22 C25 C26 C27 -179.5(10) . . . . ?
C22 C25 C30 C29 179.7(10) . . . . ?
C23 C22 C25 C26 -19.7(12) . . . . ?
C23 C22 C25 C30 158.9(9) . . . . ?
C25 C22 C23 C24 -73.0(19) . . . . ?
C25 C22 C23 C24' -141.3(18) . . . . ?
C25 C26 C27 C28 -1(2) . . . . ?
C26 C25 C30 C29 -1.6(14) . . . . ?
C26 C27 C28 C29 0(2) . . . . ?
C27 C28 C29 C30 0(2) . . . . ?
C28 C29 C30 C25 0.7(19) . . . . ?
C30 C25 C26 C27 1.9(15) . . . . ?
C31 C32 C33 C34 62.8(10) . . . . ?
C31 C32 C35 C36 -67.3(8) . . . . ?
C31 C32 C35 C40 115.3(8) . . . . ?
C32 C35 C36 C37 -176.7(8) . . . . ?
C32 C35 C40 C39 176.2(8) . . . . ?
C33 C32 C35 C36 169.4(7) . . . . ?
C33 C32 C35 C40 -8.1(10) . . . . ?
C35 C32 C33 C34 -173.8(8) . . . . ?
C35 C36 C37 C38 0.3(15) . . . . ?
C36 C35 C40 C39 -1.3(12) . . . . ?
C36 C37 C38 C39 -1.0(16) . . . . ?
C37 C38 C39 C40 0.5(16) . . . . ?
C38 C39 C40 C35 0.6(14) . . . . ?
C40 C35 C36 C37 0.8(12) . . . . ?
C41 C42 C43 C44 75.8(14) . . . . ?
C41 C42 C45 C46 72.2(12) . . . . ?
C41 C42 C45 C50 -111.9(10) . . . . ?
C42 C45 C46 C47 176.5(10) . . . . ?
C42 C45 C50 C49 -174.8(10) . . . . ?
C43 C42 C45 C46 -54.6(12) . . . . ?
C43 C42 C45 C50 121.3(11) . . . . ?
C45 C42 C43 C44 -159.0(11) . . . . ?
C45 C46 C47 C48 0(2) . . . . ?
C46 C45 C50 C49 1.1(15) . . . . ?
C46 C47 C48 C49 -3(3) . . . . ?
C47 C48 C49 C50 4(3) . . . . ?
C48 C49 C50 C45 -3(2) . . . . ?
C50 C45 C46 C47 0.4(16) . . . . ?
C51 C52 C53 C54 65.4(12) . . . . ?
C51 C52 C55 C56 -98.1(9) . . . . ?
C51 C52 C55 C60 81.8(10) . . . . ?
C52 C55 C56 C57 179.2(9) . . . . ?
C52 C55 C60 C59 179.2(8) . . . . ?
C53 C52 C55 C56 136.0(9) . . . . ?
C53 C52 C55 C60 -44.2(11) . . . . ?
C55 C52 C53 C54 -172.1(9) . . . . ?
C55 C56 C57 C58 2(2) . . . . ?
C56 C55 C60 C59 -1.0(13) . . . . ?
C56 C57 C58 C59 -1(2) . . . . ?
C57 C58 C59 C60 -1(2) . . . . ?
C58 C59 C60 C55 1.7(15) . . . . ?
C60 C55 C56 C57 -0.6(15) . . . . ?
C61 N4 C72 C64 1.8(12) . . . . ?
C61 N4 C72 C71 -178.2(8) . . . . ?
C61 C62 C63 C64 -0.7(18) . . . . ?
C62 C63 C64 C65 -178.0(10) . . . . ?
C62 C63 C64 C72 2.7(15) . . . . ?
C63 C64 C65 C66 -179.1(10) . . . . ?
C63 C64 C72 N4 -3.3(12) . . . . ?
C63 C64 C72 C71 176.6(8) . . . . ?
C64 C65 C66 C67 3.1(14) . . . . ?
C65 C64 C72 N4 177.3(7) . . . . ?
C65 C64 C72 C71 -2.7(11) . . . . ?
C65 C66 C67 C68 177.8(8) . . . . ?
C65 C66 C67 C71 -3.9(12) . . . . ?
C66 C67 C68 C69 -178.1(8) . . . . ?
C66 C67 C71 N3 -179.5(7) . . . . ?
C66 C67 C71 C72 1.3(10) . . . . ?
C67 C68 C69 C70 -3.7(12) . . . . ?
C67 C71 C72 N4 -178.1(7) . . . . ?
C67 C71 C72 C64 1.9(11) . . . . ?
C68 C67 C71 N3 -1.1(11) . . . . ?
C68 C67 C71 C72 179.7(7) . . . . ?
C68 C69 C70 N3 1.3(13) . . . . ?
C70 N3 C71 C67 -1.3(11) . . . . ?
C70 N3 C71 C72 177.9(7) . . . . ?
C71 N3 C70 C69 1.2(12) . . . . ?
C71 C67 C68 C69 3.6(11) . . . . ?
C72 N4 C61 C62 0.5(15) . . . . ?
C72 C64 C65 C66 0.2(13) . . . . ?
C73 N1 C84 C76 -0.6(10) . . . . ?
C73 N1 C84 C83 177.5(7) . . . . ?
C73 C74 C75 C76 -2.5(14) . . . . ?
C74 C75 C76 C77 -177.1(9) . . . . ?
C74 C75 C76 C84 2.2(13) . . . . ?
C75 C76 C77 C78 179.4(9) . . . . ?
C75 C76 C84 N1 -0.7(11) . . . . ?
C75 C76 C84 C83 -178.8(7) . . . . ?
C76 C77 C78 C79 -0.8(14) . . . . ?
C77 C76 C84 N1 178.7(7) . . . . ?
C77 C76 C84 C83 0.5(11) . . . . ?
C77 C78 C79 C80 179.2(8) . . . . ?
C77 C78 C79 C83 0.8(13) . . . . ?
C78 C79 C80 C81 179.7(8) . . . . ?
C78 C79 C83 N2 178.9(7) . . . . ?
C78 C79 C83 C84 -0.1(10) . . . . ?
C79 C80 C81 C82 1.6(12) . . . . ?
C79 C83 C84 N1 -178.7(6) . . . . ?
C79 C83 C84 C76 -0.5(10) . . . . ?
C80 C79 C83 N2 0.4(10) . . . . ?
C80 C79 C83 C84 -178.7(6) . . . . ?
C80 C81 C82 N2 0.0(12) . . . . ?
C82 N2 C83 C79 1.2(10) . . . . ?
C82 N2 C83 C84 -179.7(6) . . . . ?
C83 N2 C82 C81 -1.4(11) . . . . ?
C83 C79 C80 C81 -1.8(11) . . . . ?
C84 N1 C73 C74 0.4(12) . . . . ?
C84 C76 C77 C78 0.1(13) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1413798'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;
_audit_creation_date             2015-09-01
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.08.17 svn.r3210 for OlexSys, GUI svn.r5083)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H82 Ce2 N4 O12'
_chemical_formula_sum            'C84 H82 Ce2 N4 O12'
_chemical_formula_weight         1619.77
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.9263(7)
_cell_length_b                   23.1494(14)
_cell_length_c                   13.4675(8)
_cell_angle_alpha                90
_cell_angle_beta                 109.1570(10)
_cell_angle_gamma                90
_cell_volume                     3806.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9084
_cell_measurement_temperature    297.7
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      3.09
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7544
_exptl_absorpt_correction_T_max  0.7889
_exptl_absorpt_process_details   CrystalClear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            53629
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.407
_diffrn_reflns_theta_max         24.407
_diffrn_reflns_theta_min         3.088
_diffrn_ambient_temperature      297.7
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.943
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                11277
_reflns_number_total             12468
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.405
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 5086 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.020(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     947
_refine_ls_number_reflns         12468
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0277
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0145P)²+2.9585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0552
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C0AA-C81 \\sim C81-C0AB
 with sigma of 0.02
 C8-C94 \\sim C94-C8A
 with sigma of 0.02
3. Rigid bond restraints
 C0AA, C81, C0AB
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C8, C94, C8A, C82, C90
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Sof(H81C)=Sof(H81D)=Sof(C0AB)=Sof(H0AD)=Sof(H0AE)=Sof(H0AF)=1-FVAR(1)
 Sof(H81A)=Sof(H81B)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=FVAR(1)
 Sof(H94C)=Sof(H94D)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=1-FVAR(2)
 Sof(H94A)=Sof(H94B)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C22(H22), C27(H27), C26(H26), C32(H32), C66(H66), C80(H80)
5.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C55(H55A,H55B), C71(H71A,H71B), C67(H67A,H67B), C81(H81A,
 H81B), C81(H81C,H81D), C94(H94A,H94B), C94(H94C,H94D)
5.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C35(H35), C34(H34), C65(H65), C64(H64), C63(H63), C39(H39),
 C42(H42), C59(H59), C53(H53), C61(H61), C47(H47), C43(H43), C54(H54), C58(H58),
  C70(H70), C50(H50), C60(H60), C45(H45), C40(H40), C51(H51), C46(H46),
 C52(H52), C69(H69), C56(H56), C49(H49), C87(H87), C83(H83), C84(H84), C85(H85),
  C86(H86), C75(H75), C73(H73), C82(H82), C74(H74), C78(H78), C88(H88),
 C95(H95), C97(H97), C91(H91), C96(H96), C90(H90), C92(H92), C101(H101),
 C98(H98), C100(H100)
5.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C89(H89A,H89B,H89C), C72(H72A,H72B,H72C), C93(H93A,H93B,
 H93C), C0AA(H0AA,H0AB,H0AC), C0AB(H0AD,H0AE,H0AF), C8(H8A,H8B,H8C), C8A(H8AA,
 H8AB,H8AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.59628(2) 0.61943(2) 0.87551(2) 0.03065(8) Uani 1 1 d . . . . .
Ce2 Ce 0.91268(2) 0.62582(2) 1.06936(2) 0.03405(8) Uani 1 1 d . . . . .
O10 O 0.7313(3) 0.66454(17) 1.0504(3) 0.0384(10) Uani 1 1 d . . . . .
C2 C 0.3051(4) 0.6296(3) 0.8204(4) 0.0394(15) Uani 1 1 d . . . . .
O6 O 0.7756(3) 0.58059(18) 0.8900(3) 0.0415(10) Uani 1 1 d . . . . .
C4 C 1.2006(4) 0.6250(4) 1.1097(4) 0.0432(13) Uani 1 1 d . . . . .
C5 C 0.1979(4) 0.6170(4) 0.8170(5) 0.0507(16) Uani 1 1 d . . . . .
N4 N 0.3907(4) 0.5947(2) 0.8708(4) 0.0399(12) Uani 1 1 d . . . . .
O4 O 0.6369(4) 0.54719(19) 1.0155(4) 0.0445(12) Uani 1 1 d . . . . .
O5 O 0.9506(3) 0.56142(19) 0.9312(3) 0.0499(12) Uani 1 1 d . . . . .
O3 O 0.8155(3) 0.54141(18) 1.1065(3) 0.0451(11) Uani 1 1 d . . . . .
O7 O 0.5326(4) 0.52478(19) 0.7749(4) 0.0508(11) Uani 1 1 d . . . . .
O9 O 0.5575(3) 0.68242(19) 1.0196(4) 0.0479(11) Uani 1 1 d . . . . .
O11 O 0.6943(3) 0.70273(18) 0.8357(3) 0.0492(11) Uani 1 1 d . . . . .
O12 O 0.8719(4) 0.6963(2) 0.9289(4) 0.0512(14) Uani 1 1 d . . . . .
C14 C 0.8542(5) 0.5554(3) 0.8725(5) 0.0360(16) Uani 1 1 d . . . . .
O8 O 0.5416(4) 0.60068(19) 0.6815(3) 0.0562(13) Uani 1 1 d . . . . .
O2 O 0.9720(4) 0.7176(2) 1.1783(4) 0.0631(13) Uani 1 1 d . . . . .
N1 N 1.1107(4) 0.6580(2) 1.0639(4) 0.0441(13) Uani 1 1 d . . . . .
C18 C 0.6560(6) 0.6881(3) 1.0755(5) 0.0372(16) Uani 1 1 d . . . . .
O1 O 0.9643(4) 0.6401(2) 1.2669(4) 0.0670(15) Uani 1 1 d . . . . .
N2 N 1.0882(4) 0.5608(3) 1.1700(4) 0.0501(14) Uani 1 1 d . . . . .
C36 C 0.3253(5) 0.6808(3) 0.7703(5) 0.0412(15) Uani 1 1 d . . . . .
C21 C 0.7199(5) 0.5220(3) 1.0766(5) 0.0390(15) Uani 1 1 d . . . . .
C30 C 0.6920(5) 0.6266(4) 1.2758(5) 0.0715(19) Uani 1 1 d . . . . .
H30A H 0.6578 0.6047 1.2131 0.107 Uiso 1 1 calc GR . . . .
H30B H 0.6739 0.6100 1.3333 0.107 Uiso 1 1 calc GR . . . .
H30C H 0.7700 0.6260 1.2914 0.107 Uiso 1 1 calc GR . . . .
C22 C 0.6976(5) 0.4620(3) 1.1135(6) 0.0500(17) Uani 1 1 d . . . . .
H22 H 0.6749 0.4373 1.0509 0.060 Uiso 1 1 calc R . . . .
C33 C 0.8627(5) 0.5457(3) 0.6908(5) 0.0492(17) Uani 1 1 d . . . . .
C38 C 0.5159(5) 0.5496(3) 0.6884(5) 0.0441(16) Uani 1 1 d . . . . .
C27 C 0.6859(5) 0.7214(3) 1.1779(6) 0.0506(17) Uani 1 1 d . . . . .
H27 H 0.7660 0.7242 1.2045 0.061 Uiso 1 1 calc R . . . .
C23 C 1.1894(5) 0.5748(3) 1.1669(5) 0.0450(16) Uani 1 1 d . . . . .
N3 N 0.4299(4) 0.6908(2) 0.7729(4) 0.0441(13) Uani 1 1 d . . . . .
C25 C 0.7893(5) 0.7219(3) 0.8693(5) 0.0445(16) Uani 1 1 d . . . . .
C26 C 0.8098(6) 0.7839(3) 0.8412(6) 0.057(2) Uani 1 1 d . . . . .
H26 H 0.8878 0.7865 0.8490 0.068 Uiso 1 1 calc R . . . .
C24 C 1.1241(5) 0.7053(3) 1.0145(6) 0.0533(18) Uani 1 1 d . . . . .
H24 H 1.0633 0.7287 0.9846 0.064 Uiso 1 1 calc R . . . .
C35 C 0.3704(5) 0.5476(3) 0.9163(6) 0.0508(18) Uani 1 1 d . . . . .
H35 H 0.4284 0.5231 0.9495 0.061 Uiso 1 1 calc R . . . .
C34 C 0.1803(6) 0.5674(4) 0.8683(6) 0.062(2) Uani 1 1 d . . . . .
H34 H 0.1105 0.5582 0.8689 0.074 Uiso 1 1 calc R . . . .
C31 C 0.9952(6) 0.6906(4) 1.2633(6) 0.057(2) Uani 1 1 d . . . . .
C28 C 0.6424(8) 0.7824(3) 1.1644(7) 0.062(2) Uani 1 1 d . . . . .
C29 C 0.6517(6) 0.6882(3) 1.2594(6) 0.059(2) Uani 1 1 d . . . . .
H29A H 0.6789 0.7085 1.3260 0.071 Uiso 1 1 calc R . . . .
H29B H 0.5724 0.6880 1.2382 0.071 Uiso 1 1 calc R . . . .
C32 C 0.8297(5) 0.5156(3) 0.7770(5) 0.0469(16) Uani 1 1 d . . . . .
H32 H 0.7502 0.5101 0.7498 0.056 Uiso 1 1 calc R . . . .
C48 C 0.7968(6) 0.4339(3) 1.1898(6) 0.0499(17) Uani 1 1 d . . . . .
C65 C 0.4483(6) 0.7366(3) 0.7235(6) 0.0567(19) Uani 1 1 d . . . . .
H65 H 0.5197 0.7437 0.7251 0.068 Uiso 1 1 calc R . . . .
C64 C 0.3667(7) 0.7753(3) 0.6687(6) 0.066(2) Uani 1 1 d . . . . .
H64 H 0.3833 0.8067 0.6336 0.079 Uiso 1 1 calc R . . . .
C44 C 1.2814(5) 0.5415(3) 1.2190(6) 0.0576(19) Uani 1 1 d . . . . .
C62 C 0.2391(5) 0.7178(3) 0.7177(6) 0.0563(19) Uani 1 1 d . . . . .
C63 C 0.2633(7) 0.7661(3) 0.6677(7) 0.070(2) Uani 1 1 d . . . . .
H63 H 0.2081 0.7920 0.6335 0.084 Uiso 1 1 calc R . . . .
C39 C 1.2232(6) 0.7222(3) 1.0046(6) 0.061(2) Uani 1 1 d . . . . .
H39 H 1.2282 0.7561 0.9696 0.073 Uiso 1 1 calc R . . . .
C41 C 1.3043(5) 0.6393(3) 1.1021(5) 0.053(2) Uani 1 1 d . . . . .
C42 C 1.3947(6) 0.6027(4) 1.1526(7) 0.072(3) Uani 1 1 d . . . . .
H42 H 1.4625 0.6107 1.1458 0.086 Uiso 1 1 calc R . . . .
C59 C 0.2660(6) 0.5329(3) 0.9169(6) 0.0584(19) Uani 1 1 d . . . . .
H59 H 0.2555 0.4995 0.9507 0.070 Uiso 1 1 calc R . . . .
C53 C 0.8307(7) 0.6212(6) 0.5636(5) 0.085(2) Uani 1 1 d . . . . .
H53 H 0.7912 0.6538 0.5327 0.102 Uiso 1 1 calc R . . . .
C57 C 0.7482(6) 0.7986(3) 0.7298(6) 0.0541(18) Uani 1 1 d . . . . .
C61 C 0.1306(6) 0.7031(4) 0.7168(7) 0.073(2) Uani 1 1 d . . . . .
H61 H 0.0727 0.7274 0.6824 0.087 Uiso 1 1 calc R . . . .
C47 C 1.0789(6) 0.5164(4) 1.2248(7) 0.073(2) Uani 1 1 d . . . . .
H47 H 1.0096 0.5069 1.2267 0.088 Uiso 1 1 calc R . . . .
C66 C 0.4593(6) 0.5155(3) 0.5870(6) 0.0590(19) Uani 1 1 d . . . . .
H66 H 0.4302 0.5438 0.5305 0.071 Uiso 1 1 calc R . . . .
C43 C 1.3850(6) 0.5575(4) 1.2091(7) 0.071(2) Uani 1 1 d . . . . .
H43 H 1.4467 0.5355 1.2432 0.086 Uiso 1 1 calc R . . . .
C54 C 0.9452(6) 0.5248(4) 0.6565(6) 0.067(2) Uani 1 1 d . . . . .
H54 H 0.9852 0.4924 0.6878 0.081 Uiso 1 1 calc R . . . .
C58 C 0.6024(10) 0.8451(5) 0.5963(11) 0.105(4) Uani 1 1 d . . . . .
H58 H 0.5404 0.8685 0.5784 0.126 Uiso 1 1 calc R . . . .
C70 C 0.5842(7) 0.4294(4) 0.6093(7) 0.072(2) Uani 1 1 d . . . . .
H70 H 0.5570 0.4147 0.6600 0.086 Uiso 1 1 calc R . . . .
C50 C 0.8453(6) 0.4554(3) 1.2896(6) 0.063(2) Uani 1 1 d . . . . .
H50 H 0.8185 0.4894 1.3090 0.076 Uiso 1 1 calc R . . . .
C60 C 0.1107(6) 0.6556(4) 0.7637(7) 0.070(2) Uani 1 1 d . . . . .
H60 H 0.0396 0.6476 0.7618 0.083 Uiso 1 1 calc R . . . .
C45 C 1.2675(7) 0.4951(4) 1.2782(8) 0.078(3) Uani 1 1 d . . . . .
H45 H 1.3277 0.4730 1.3158 0.094 Uiso 1 1 calc R . . . .
C40 C 1.3123(6) 0.6884(4) 1.0465(6) 0.061(2) Uani 1 1 d . . . . .
H40 H 1.3787 0.6982 1.0379 0.073 Uiso 1 1 calc R . . . .
C55 C 0.8810(7) 0.4565(3) 0.8110(7) 0.067(2) Uani 1 1 d . . . . .
H55A H 0.8690 0.4324 0.7494 0.081 Uiso 1 1 calc R . . . .
H55B H 0.9594 0.4610 0.8444 0.081 Uiso 1 1 calc R . . . .
C68 C 0.5471(6) 0.4810(3) 0.5610(6) 0.0580(19) Uani 1 1 d . . . . .
C51 C 0.9324(9) 0.4280(5) 1.3613(9) 0.093(3) Uani 1 1 d . . . . .
H51 H 0.9622 0.4426 1.4291 0.112 Uiso 1 1 calc R . . . .
C46 C 1.1674(7) 0.4818(4) 1.2813(8) 0.088(3) Uani 1 1 d . . . . .
H46 H 1.1573 0.4504 1.3202 0.106 Uiso 1 1 calc R . . . .
C71 C 0.6021(7) 0.4644(4) 1.1543(9) 0.081(3) Uani 1 1 d . . . . .
H71A H 0.5422 0.4848 1.1037 0.097 Uiso 1 1 calc R . . . .
H71B H 0.6236 0.4864 1.2192 0.097 Uiso 1 1 calc R . . . .
C52 C 0.8074(6) 0.5944(3) 0.6448(6) 0.066(2) Uani 1 1 d . . . . .
H52 H 0.7532 0.6095 0.6688 0.079 Uiso 1 1 calc R . . . .
C69 C 0.5918(8) 0.5024(4) 0.4884(7) 0.086(3) Uani 1 1 d . . . . .
H69 H 0.5678 0.5377 0.4557 0.103 Uiso 1 1 calc R . . . .
C56 C 0.6575(7) 0.8333(4) 0.6983(8) 0.084(3) Uani 1 1 d . . . . .
H56 H 0.6326 0.8494 0.7495 0.101 Uiso 1 1 calc R . . . .
C49 C 0.8409(7) 0.3847(3) 1.1633(7) 0.076(2) Uani 1 1 d . . . . .
H49 H 0.8103 0.3692 1.0963 0.091 Uiso 1 1 calc R . . . .
C67 C 0.3651(6) 0.4790(4) 0.5916(7) 0.081(3) Uani 1 1 d . . . . .
H67A H 0.3907 0.4529 0.6511 0.097 Uiso 1 1 calc R . . . .
H67B H 0.3397 0.4556 0.5284 0.097 Uiso 1 1 calc R . . . .
C79 C 1.1888(7) 0.7124(4) 1.3708(7) 0.074(2) Uani 1 1 d . . . . .
C87 C 0.7066(10) 0.4213(6) 0.5088(12) 0.113(5) Uani 1 1 d . . . . .
H87 H 0.7602 0.4013 0.4905 0.136 Uiso 1 1 calc R . . . .
C83 C 1.2296(9) 0.7433(5) 1.3057(9) 0.095(3) Uani 1 1 d . . . . .
H83 H 1.1833 0.7673 1.2550 0.114 Uiso 1 1 calc R . . . .
C84 C 0.9677(7) 0.5528(5) 0.5743(7) 0.089(3) Uani 1 1 d . . . . .
H84 H 1.0228 0.5386 0.5507 0.107 Uiso 1 1 calc R . . . .
C85 C 0.9108(8) 0.6008(5) 0.5276(7) 0.095(4) Uani 1 1 d . . . . .
H85 H 0.9263 0.6191 0.4726 0.114 Uiso 1 1 calc R . . . .
C86 C 0.6650(8) 0.3989(4) 0.5802(10) 0.094(3) Uani 1 1 d . . . . .
H86 H 0.6895 0.3632 0.6105 0.113 Uiso 1 1 calc R . . . .
C89 C 0.8338(9) 0.4270(4) 0.8865(9) 0.100(3) Uani 1 1 d . . . . .
H89A H 0.7556 0.4311 0.8618 0.150 Uiso 1 1 calc GR . . . .
H89B H 0.8634 0.4444 0.9548 0.150 Uiso 1 1 calc GR . . . .
H89C H 0.8525 0.3867 0.8911 0.150 Uiso 1 1 calc GR . . . .
C80 C 1.0700(7) 0.7196(4) 1.3636(7) 0.082(3) Uani 1 1 d . . . . .
H80 H 1.0604 0.6985 1.4231 0.099 Uiso 1 1 calc R . . . .
C75 C 0.5368(9) 0.7958(4) 1.1509(10) 0.104(3) Uani 1 1 d . . . . .
H75 H 0.4879 0.7657 1.1472 0.125 Uiso 1 1 calc R . . . .
C73 C 0.9749(8) 0.3793(6) 1.3323(11) 0.108(4) Uani 1 1 d . . . . .
H73 H 1.0346 0.3608 1.3798 0.129 Uiso 1 1 calc R . . . .
C82 C 1.2613(10) 0.6772(5) 1.4476(8) 0.110(3) Uani 1 1 d . U . . .
H82 H 1.2364 0.6551 1.4929 0.132 Uiso 1 1 calc R . . . .
C72 C 0.5618(9) 0.4056(5) 1.1749(11) 0.137(5) Uani 1 1 d . . . . .
H72A H 0.5541 0.3808 1.1157 0.205 Uiso 1 1 calc GR . . . .
H72B H 0.4921 0.4097 1.1853 0.205 Uiso 1 1 calc GR . . . .
H72C H 0.6135 0.3890 1.2366 0.205 Uiso 1 1 calc GR . . . .
C74 C 0.9294(9) 0.3581(4) 1.2340(11) 0.106(4) Uani 1 1 d . . . . .
H74 H 0.9586 0.3251 1.2140 0.127 Uiso 1 1 calc R . . . .
C78 C 0.7117(10) 0.8285(4) 1.1727(9) 0.106(3) Uani 1 1 d . . . . .
H78 H 0.7859 0.8225 1.1844 0.127 Uiso 1 1 calc R . . . .
C81 C 1.0388(9) 0.7819(5) 1.3739(10) 0.131(5) Uani 1 1 d D U . . .
H81A H 1.0998 0.8017 1.4243 0.158 Uiso 0.836(19) 1 calc R . P A 1
H81B H 1.0230 0.8013 1.3066 0.158 Uiso 0.836(19) 1 calc R . P A 1
H81C H 1.0141 0.7911 1.2995 0.158 Uiso 0.164(19) 1 calc R . P A 2
H81D H 0.9714 0.7740 1.3883 0.158 Uiso 0.164(19) 1 calc R . P A 2
C88 C 0.6707(10) 0.4721(7) 0.4646(9) 0.119(4) Uani 1 1 d . . . . .
H88 H 0.7005 0.4874 0.4161 0.143 Uiso 1 1 calc R . . . .
C95 C 0.7833(8) 0.7766(4) 0.6518(8) 0.084(3) Uani 1 1 d . . . . .
H95 H 0.8452 0.7532 0.6699 0.101 Uiso 1 1 calc R . . . .
C97 C 0.6380(12) 0.8228(5) 0.5209(10) 0.109(4) Uani 1 1 d . . . . .
H97 H 0.6000 0.8311 0.4508 0.131 Uiso 1 1 calc R . . . .
C94 C 0.7918(11) 0.8232(4) 0.9234(9) 0.119(4) Uani 1 1 d D U . . .
H94A H 0.7591 0.8590 0.8906 0.142 Uiso 0.29(2) 1 calc R . P B 1
H94B H 0.7412 0.8050 0.9533 0.142 Uiso 0.29(2) 1 calc R . P B 1
H94C H 0.7134 0.8274 0.9079 0.142 Uiso 0.71(2) 1 calc R . P B 2
H94D H 0.8201 0.8037 0.9907 0.142 Uiso 0.71(2) 1 calc R . P B 2
C91 C 1.4067(13) 0.7055(8) 1.3885(14) 0.152(7) Uani 1 1 d . . . . .
H91 H 1.4799 0.7028 1.3930 0.182 Uiso 1 1 calc R . . . .
C96 C 0.7279(11) 0.7886(6) 0.5450(10) 0.115(4) Uani 1 1 d . . . . .
H96 H 0.7523 0.7735 0.4926 0.138 Uiso 1 1 calc R . . . .
C93 C 0.2695(8) 0.5137(6) 0.6017(10) 0.128(5) Uani 1 1 d . . . . .
H93A H 0.2491 0.5428 0.5478 0.192 Uiso 1 1 calc GR . . . .
H93B H 0.2905 0.5319 0.6695 0.192 Uiso 1 1 calc GR . . . .
H93C H 0.2084 0.4885 0.5942 0.192 Uiso 1 1 calc GR . . . .
C90 C 1.3735(14) 0.6760(7) 1.4548(12) 0.146(6) Uani 1 1 d . U . . .
H90 H 1.4233 0.6542 1.5069 0.176 Uiso 1 1 calc R . . . .
C92 C 1.3405(11) 0.7393(6) 1.3145(11) 0.123(4) Uani 1 1 d . . . . .
H92 H 1.3676 0.7600 1.2692 0.147 Uiso 1 1 calc R . . . .
C0AA C 0.9413(11) 0.7849(9) 1.4090(14) 0.181(11) Uani 0.836(19) 1 d D U P A 1
H0AA H 0.8869 0.7581 1.3690 0.272 Uiso 0.836(19) 1 calc GR . P A 1
H0AB H 0.9118 0.8233 1.3985 0.272 Uiso 0.836(19) 1 calc GR . P A 1
H0AC H 0.9623 0.7752 1.4823 0.272 Uiso 0.836(19) 1 calc GR . P A 1
C0AB C 1.053(8) 0.841(2) 1.412(6) 0.19(5) Uani 0.164(19) 1 d D U P A 2
H0AD H 0.9896 0.8633 1.3736 0.285 Uiso 0.164(19) 1 calc GR . P A 2
H0AE H 1.1169 0.8572 1.4024 0.285 Uiso 0.164(19) 1 calc GR . P A 2
H0AF H 1.0603 0.8413 1.4854 0.285 Uiso 0.164(19) 1 calc GR . P A 2
C101 C 0.4979(11) 0.8512(5) 1.1425(11) 0.129(5) Uani 1 1 d . . . . .
H101 H 0.4240 0.8575 1.1318 0.155 Uiso 1 1 calc R . . . .
C98 C 0.6682(15) 0.8857(5) 1.1631(12) 0.146(5) Uani 1 1 d . . . . .
H98 H 0.7142 0.9170 1.1668 0.175 Uiso 1 1 calc R . . . .
C100 C 0.5617(15) 0.8948(6) 1.1490(11) 0.135(5) Uani 1 1 d . . . . .
H100 H 0.5344 0.9322 1.1439 0.162 Uiso 1 1 calc R . . . .
C8 C 0.893(3) 0.8355(17) 1.006(3) 0.116(16) Uani 0.29(2) 1 d D U P B 1
H8A H 0.9069 0.8059 1.0587 0.174 Uiso 0.29(2) 1 calc GR . P B 1
H8B H 0.8875 0.8722 1.0368 0.174 Uiso 0.29(2) 1 calc GR . P B 1
H8C H 0.9518 0.8365 0.9772 0.174 Uiso 0.29(2) 1 calc GR . P B 1
C8A C 0.839(2) 0.8806(7) 0.9354(16) 0.168(11) Uani 0.71(2) 1 d D U P B 2
H8AA H 0.9107 0.8787 0.9286 0.253 Uiso 0.71(2) 1 calc GR . P B 2
H8AB H 0.8449 0.8954 1.0036 0.253 Uiso 0.71(2) 1 calc GR . P B 2
H8AC H 0.7932 0.9055 0.8822 0.253 Uiso 0.71(2) 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 Ce2 4.0689(4) . ?
Ce1 O10 2.643(4) . ?
Ce1 O6 2.434(4) . ?
Ce1 N4 2.699(5) . ?
Ce1 O4 2.445(4) . ?
Ce1 O7 2.565(4) . ?
Ce1 O9 2.604(4) . ?
Ce1 O11 2.461(4) . ?
Ce1 O8 2.510(4) . ?
Ce1 C18 3.002(6) . ?
Ce1 C38 2.886(7) . ?
Ce1 N3 2.705(5) . ?
Ce2 O10 2.444(4) . ?
Ce2 O6 2.695(4) . ?
Ce2 O5 2.554(4) . ?
Ce2 O3 2.461(4) . ?
Ce2 O12 2.422(5) . ?
Ce2 C14 2.991(7) . ?
Ce2 O2 2.554(5) . ?
Ce2 N1 2.691(5) . ?
Ce2 O1 2.544(5) . ?
Ce2 N2 2.690(5) . ?
Ce2 C31 2.895(8) . ?
O10 C18 1.255(7) . ?
C2 C5 1.402(8) . ?
C2 N4 1.359(7) . ?
C2 C36 1.429(9) . ?
O6 C14 1.260(7) . ?
C4 N1 1.357(8) . ?
C4 C23 1.428(10) . ?
C4 C41 1.417(8) . ?
C5 C34 1.396(11) . ?
C5 C60 1.434(10) . ?
N4 C35 1.317(8) . ?
O4 C21 1.261(7) . ?
O5 C14 1.246(7) . ?
O3 C21 1.251(7) . ?
O7 C38 1.252(8) . ?
O9 C18 1.255(8) . ?
O11 C25 1.243(7) . ?
O12 C25 1.254(7) . ?
C14 C32 1.528(9) . ?
O8 C38 1.241(8) . ?
O2 C31 1.251(9) . ?
N1 C24 1.321(8) . ?
C18 C27 1.515(9) . ?
O1 C31 1.242(9) . ?
N2 C23 1.362(8) . ?
N2 C47 1.295(9) . ?
C36 N3 1.362(8) . ?
C36 C62 1.399(9) . ?
C21 C22 1.534(9) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 C29 1.508(11) . ?
C22 H22 0.9800 . ?
C22 C48 1.503(10) . ?
C22 C71 1.508(10) . ?
C33 C32 1.530(9) . ?
C33 C54 1.382(9) . ?
C33 C52 1.369(10) . ?
C38 C66 1.538(9) . ?
C27 H27 0.9800 . ?
C27 C28 1.507(11) . ?
C27 C29 1.521(10) . ?
C23 C44 1.397(9) . ?
N3 C65 1.315(8) . ?
C25 C26 1.530(9) . ?
C26 H26 0.9800 . ?
C26 C57 1.488(10) . ?
C26 C94 1.507(13) . ?
C24 H24 0.9300 . ?
C24 C39 1.387(9) . ?
C35 H35 0.9300 . ?
C35 C59 1.395(9) . ?
C34 H34 0.9300 . ?
C34 C59 1.347(10) . ?
C31 C80 1.533(10) . ?
C28 C75 1.353(12) . ?
C28 C78 1.374(12) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C32 H32 0.9800 . ?
C32 C55 1.523(10) . ?
C48 C50 1.376(10) . ?
C48 C49 1.373(10) . ?
C65 H65 0.9300 . ?
C65 C64 1.394(10) . ?
C64 H64 0.9300 . ?
C64 C63 1.350(11) . ?
C44 C43 1.437(11) . ?
C44 C45 1.383(11) . ?
C62 C63 1.393(11) . ?
C62 C61 1.439(10) . ?
C63 H63 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.352(10) . ?
C41 C42 1.423(10) . ?
C41 C40 1.384(10) . ?
C42 H42 0.9300 . ?
C42 C43 1.323(11) . ?
C59 H59 0.9300 . ?
C53 H53 0.9300 . ?
C53 C52 1.375(11) . ?
C53 C85 1.363(12) . ?
C57 C56 1.368(10) . ?
C57 C95 1.372(11) . ?
C61 H61 0.9300 . ?
C61 C60 1.334(11) . ?
C47 H47 0.9300 . ?
C47 C46 1.399(11) . ?
C66 H66 0.9800 . ?
C66 C68 1.519(10) . ?
C66 C67 1.502(11) . ?
C43 H43 0.9300 . ?
C54 H54 0.9300 . ?
C54 C84 1.393(11) . ?
C58 H58 0.9300 . ?
C58 C56 1.352(14) . ?
C58 C97 1.348(17) . ?
C70 H70 0.9300 . ?
C70 C68 1.369(11) . ?
C70 C86 1.419(13) . ?
C50 H50 0.9300 . ?
C50 C51 1.375(12) . ?
C60 H60 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.344(12) . ?
C40 H40 0.9300 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C89 1.510(12) . ?
C68 C69 1.380(11) . ?
C51 H51 0.9300 . ?
C51 C73 1.367(16) . ?
C46 H46 0.9300 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.516(12) . ?
C52 H52 0.9300 . ?
C69 H69 0.9300 . ?
C69 C88 1.361(14) . ?
C56 H56 0.9300 . ?
C49 H49 0.9300 . ?
C49 C74 1.371(13) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C93 1.517(12) . ?
C79 C83 1.364(13) . ?
C79 C80 1.517(12) . ?
C79 C82 1.406(13) . ?
C87 H87 0.9300 . ?
C87 C86 1.350(16) . ?
C87 C88 1.332(17) . ?
C83 H83 0.9300 . ?
C83 C92 1.403(14) . ?
C84 H84 0.9300 . ?
C84 C85 1.367(12) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C80 H80 0.9800 . ?
C80 C81 1.517(13) . ?
C75 H75 0.9300 . ?
C75 C101 1.370(14) . ?
C73 H73 0.9300 . ?
C73 C74 1.352(15) . ?
C82 H82 0.9300 . ?
C82 C90 1.422(17) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C74 H74 0.9300 . ?
C78 H78 0.9300 . ?
C78 C98 1.427(16) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 H81C 0.9700 . ?
C81 H81D 0.9700 . ?
C81 C0AA 1.486(16) . ?
C81 C0AB 1.45(3) . ?
C88 H88 0.9300 . ?
C95 H95 0.9300 . ?
C95 C96 1.408(14) . ?
C97 H97 0.9300 . ?
C97 C96 1.355(16) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 H94C 0.9700 . ?
C94 H94D 0.9700 . ?
C94 C8 1.44(3) . ?
C94 C8A 1.450(17) . ?
C91 H91 0.9300 . ?
C91 C90 1.30(2) . ?
C91 C92 1.333(18) . ?
C96 H96 0.9300 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C90 H90 0.9300 . ?
C92 H92 0.9300 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C0AB H0AD 0.9600 . ?
C0AB H0AE 0.9600 . ?
C0AB H0AF 0.9600 . ?
C101 H101 0.9300 . ?
C101 C100 1.289(17) . ?
C98 H98 0.9300 . ?
C98 C100 1.342(18) . ?
C100 H100 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?

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
O10 Ce1 Ce2 35.23(8) . . ?
O10 Ce1 N4 117.51(14) . . ?
O10 Ce1 C18 24.65(14) . . ?
O10 Ce1 C38 160.54(15) . . ?
O10 Ce1 N3 113.29(14) . . ?
O6 Ce1 Ce2 39.80(10) . . ?
O6 Ce1 O10 75.03(12) . . ?
O6 Ce1 N4 145.89(15) . . ?
O6 Ce1 O4 74.19(14) . . ?
O6 Ce1 O7 81.87(14) . . ?
O6 Ce1 O9 123.95(13) . . ?
O6 Ce1 O11 76.23(14) . . ?
O6 Ce1 O8 87.41(14) . . ?
O6 Ce1 C18 99.57(16) . . ?
O6 Ce1 C38 85.61(15) . . ?
O6 Ce1 N3 147.50(15) . . ?
N4 Ce1 Ce2 142.88(11) . . ?
N4 Ce1 C18 95.43(16) . . ?
N4 Ce1 C38 77.92(17) . . ?
N4 Ce1 N3 60.41(15) . . ?
O4 Ce1 Ce2 67.28(10) . . ?
O4 Ce1 O10 70.80(14) . . ?
O4 Ce1 N4 80.42(15) . . ?
O4 Ce1 O7 76.90(15) . . ?
O4 Ce1 O9 81.58(15) . . ?
O4 Ce1 O11 135.08(14) . . ?
O4 Ce1 O8 126.88(15) . . ?
O4 Ce1 C18 75.12(18) . . ?
O4 Ce1 C38 102.39(19) . . ?
O4 Ce1 N3 138.21(16) . . ?
O7 Ce1 Ce2 116.77(10) . . ?
O7 Ce1 O10 144.25(14) . . ?
O7 Ce1 N4 70.34(15) . . ?
O7 Ce1 O9 139.90(14) . . ?
O7 Ce1 C18 150.38(17) . . ?
O7 Ce1 C38 25.71(17) . . ?
O7 Ce1 N3 100.89(16) . . ?
O9 Ce1 Ce2 84.28(9) . . ?
O9 Ce1 O10 49.24(12) . . ?
O9 Ce1 N4 72.99(14) . . ?
O9 Ce1 C18 24.58(15) . . ?
O9 Ce1 C38 149.57(15) . . ?
O9 Ce1 N3 73.93(15) . . ?
O11 Ce1 Ce2 68.30(9) . . ?
O11 Ce1 O10 69.38(14) . . ?
O11 Ce1 N4 137.28(14) . . ?
O11 Ce1 O7 130.77(15) . . ?
O11 Ce1 O9 87.84(15) . . ?
O11 Ce1 O8 84.15(15) . . ?
O11 Ce1 C18 77.38(17) . . ?
O11 Ce1 C38 108.23(19) . . ?
O11 Ce1 N3 77.87(15) . . ?
O8 Ce1 Ce2 123.67(11) . . ?
O8 Ce1 O10 150.90(14) . . ?
O8 Ce1 N4 90.01(15) . . ?
O8 Ce1 O7 51.01(14) . . ?
O8 Ce1 O9 144.59(14) . . ?
O8 Ce1 C18 157.98(17) . . ?
O8 Ce1 C38 25.39(17) . . ?
O8 Ce1 N3 70.67(15) . . ?
C18 Ce1 Ce2 59.79(13) . . ?
C38 Ce1 Ce2 125.37(12) . . ?
C38 Ce1 C18 173.26(19) . . ?
N3 Ce1 Ce2 140.24(11) . . ?
N3 Ce1 C18 93.55(17) . . ?
N3 Ce1 C38 84.17(17) . . ?
O10 Ce2 Ce1 38.60(9) . . ?
O10 Ce2 O6 73.91(12) . . ?
O10 Ce2 O5 123.03(13) . . ?
O10 Ce2 O3 77.08(14) . . ?
O10 Ce2 C14 98.79(15) . . ?
O10 Ce2 O2 81.48(15) . . ?
O10 Ce2 N1 141.66(15) . . ?
O10 Ce2 O1 88.56(15) . . ?
O10 Ce2 N2 151.61(16) . . ?
O10 Ce2 C31 87.76(17) . . ?
O6 Ce2 Ce1 35.31(8) . . ?
O6 Ce2 C14 24.90(14) . . ?
O6 Ce2 C31 161.67(16) . . ?
O5 Ce2 Ce1 84.51(9) . . ?
O5 Ce2 O6 49.25(12) . . ?
O5 Ce2 C14 24.36(14) . . ?
O5 Ce2 N1 74.34(15) . . ?
O5 Ce2 N2 73.05(16) . . ?
O5 Ce2 C31 149.05(17) . . ?
O3 Ce2 Ce1 68.23(10) . . ?
O3 Ce2 O6 69.19(13) . . ?
O3 Ce2 O5 85.27(15) . . ?
O3 Ce2 C14 75.52(16) . . ?
O3 Ce2 O2 128.39(16) . . ?
O3 Ce2 N1 141.18(15) . . ?
O3 Ce2 O1 82.34(16) . . ?
O3 Ce2 N2 81.70(15) . . ?
O3 Ce2 C31 106.8(2) . . ?
O12 Ce2 Ce1 66.92(11) . . ?
O12 Ce2 O10 73.47(15) . . ?
O12 Ce2 O6 69.59(15) . . ?
O12 Ce2 O5 82.50(16) . . ?
O12 Ce2 O3 134.36(15) . . ?
O12 Ce2 C14 75.44(18) . . ?
O12 Ce2 O2 80.50(18) . . ?
O12 Ce2 N1 75.95(16) . . ?
O12 Ce2 O1 130.11(17) . . ?
O12 Ce2 N2 134.62(17) . . ?
O12 Ce2 C31 106.1(2) . . ?
C14 Ce2 Ce1 60.21(12) . . ?
O2 Ce2 Ce1 116.63(12) . . ?
O2 Ce2 O6 145.46(15) . . ?
O2 Ce2 O5 144.20(15) . . ?
O2 Ce2 C14 154.71(18) . . ?
O2 Ce2 N1 71.08(16) . . ?
O2 Ce2 N2 97.55(18) . . ?
O2 Ce2 C31 25.58(19) . . ?
N1 Ce2 Ce1 139.26(12) . . ?
N1 Ce2 O6 115.78(14) . . ?
N1 Ce2 C14 95.33(17) . . ?
N1 Ce2 C31 78.98(19) . . ?
O1 Ce2 Ce1 122.63(12) . . ?
O1 Ce2 O6 149.08(15) . . ?
O1 Ce2 O5 142.26(15) . . ?
O1 Ce2 C14 154.35(17) . . ?
O1 Ce2 O2 50.53(17) . . ?
O1 Ce2 N1 93.85(17) . . ?
O1 Ce2 N2 69.96(17) . . ?
O1 Ce2 C31 25.35(19) . . ?
N2 Ce2 Ce1 143.82(13) . . ?
N2 Ce2 O6 115.61(15) . . ?
N2 Ce2 C14 93.87(17) . . ?
N2 Ce2 N1 61.04(17) . . ?
N2 Ce2 C31 80.5(2) . . ?
C31 Ce2 Ce1 126.36(14) . . ?
C31 Ce2 C14 173.41(18) . . ?
Ce2 O10 Ce1 106.17(14) . . ?
C18 O10 Ce1 93.9(4) . . ?
C18 O10 Ce2 159.0(4) . . ?
C5 C2 C36 119.3(6) . . ?
N4 C2 C5 121.7(7) . . ?
N4 C2 C36 119.0(5) . . ?
Ce1 O6 Ce2 104.88(14) . . ?
C14 O6 Ce1 164.2(4) . . ?
C14 O6 Ce2 90.8(4) . . ?
N1 C4 C23 118.7(5) . . ?
N1 C4 C41 121.7(7) . . ?
C41 C4 C23 119.6(6) . . ?
C2 C5 C60 119.5(8) . . ?
C34 C5 C2 118.4(6) . . ?
C34 C5 C60 122.2(6) . . ?
C2 N4 Ce1 121.3(4) . . ?
C35 N4 Ce1 120.6(4) . . ?
C35 N4 C2 118.1(5) . . ?
C21 O4 Ce1 137.9(4) . . ?
C14 O5 Ce2 97.9(4) . . ?
C21 O3 Ce2 137.4(4) . . ?
C38 O7 Ce1 91.6(4) . . ?
C18 O9 Ce1 95.7(4) . . ?
C25 O11 Ce1 136.0(4) . . ?
C25 O12 Ce2 137.7(4) . . ?
O6 C14 Ce2 64.3(3) . . ?
O6 C14 C32 118.7(6) . . ?
O5 C14 Ce2 57.8(3) . . ?
O5 C14 O6 122.0(6) . . ?
O5 C14 C32 119.4(6) . . ?
C32 C14 Ce2 175.6(5) . . ?
C38 O8 Ce1 94.5(4) . . ?
C31 O2 Ce2 92.6(5) . . ?
C4 N1 Ce2 120.8(4) . . ?
C24 N1 Ce2 121.7(4) . . ?
C24 N1 C4 117.5(6) . . ?
O10 C18 Ce1 61.5(3) . . ?
O10 C18 O9 121.1(6) . . ?
O10 C18 C27 118.5(6) . . ?
O9 C18 Ce1 59.7(3) . . ?
O9 C18 C27 120.3(6) . . ?
C27 C18 Ce1 178.7(5) . . ?
C31 O1 Ce2 93.4(5) . . ?
C23 N2 Ce2 120.8(4) . . ?
C47 N2 Ce2 120.7(5) . . ?
C47 N2 C23 118.5(6) . . ?
N3 C36 C2 117.6(5) . . ?
N3 C36 C62 121.8(6) . . ?
C62 C36 C2 120.5(6) . . ?
O4 C21 C22 114.9(6) . . ?
O3 C21 O4 125.6(6) . . ?
O3 C21 C22 119.5(6) . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
C21 C22 H22 106.5 . . ?
C48 C22 C21 113.8(6) . . ?
C48 C22 H22 106.5 . . ?
C48 C22 C71 112.5(6) . . ?
C71 C22 C21 110.4(6) . . ?
C71 C22 H22 106.5 . . ?
C54 C33 C32 122.1(7) . . ?
C52 C33 C32 119.0(6) . . ?
C52 C33 C54 118.9(7) . . ?
O7 C38 Ce1 62.7(3) . . ?
O7 C38 C66 118.6(7) . . ?
O8 C38 Ce1 60.1(3) . . ?
O8 C38 O7 122.5(6) . . ?
O8 C38 C66 118.9(7) . . ?
C66 C38 Ce1 173.0(4) . . ?
C18 C27 H27 106.9 . . ?
C18 C27 C29 110.6(6) . . ?
C28 C27 C18 113.2(6) . . ?
C28 C27 H27 106.9 . . ?
C28 C27 C29 112.0(6) . . ?
C29 C27 H27 106.9 . . ?
N2 C23 C4 118.6(5) . . ?
N2 C23 C44 121.4(7) . . ?
C44 C23 C4 120.1(6) . . ?
C36 N3 Ce1 121.7(4) . . ?
C65 N3 Ce1 120.4(4) . . ?
C65 N3 C36 117.9(6) . . ?
O11 C25 O12 126.5(6) . . ?
O11 C25 C26 118.4(6) . . ?
O12 C25 C26 115.0(6) . . ?
C25 C26 H26 106.6 . . ?
C57 C26 C25 112.6(6) . . ?
C57 C26 H26 106.6 . . ?
C57 C26 C94 116.2(7) . . ?
C94 C26 C25 107.6(7) . . ?
C94 C26 H26 106.6 . . ?
N1 C24 H24 118.0 . . ?
N1 C24 C39 124.0(7) . . ?
C39 C24 H24 118.0 . . ?
N4 C35 H35 118.5 . . ?
N4 C35 C59 123.0(7) . . ?
C59 C35 H35 118.5 . . ?
C5 C34 H34 120.5 . . ?
C59 C34 C5 119.1(6) . . ?
C59 C34 H34 120.5 . . ?
O2 C31 Ce2 61.8(4) . . ?
O2 C31 C80 118.6(8) . . ?
O1 C31 Ce2 61.3(4) . . ?
O1 C31 O2 121.6(7) . . ?
O1 C31 C80 119.7(8) . . ?
C80 C31 Ce2 163.8(5) . . ?
C75 C28 C27 123.4(8) . . ?
C75 C28 C78 115.7(9) . . ?
C78 C28 C27 120.7(9) . . ?
C30 C29 C27 114.5(6) . . ?
C30 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C27 C29 H29A 108.6 . . ?
C27 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C14 C32 C33 109.3(6) . . ?
C14 C32 H32 107.2 . . ?
C33 C32 H32 107.2 . . ?
C55 C32 C14 109.8(6) . . ?
C55 C32 C33 115.8(6) . . ?
C55 C32 H32 107.2 . . ?
C50 C48 C22 121.7(6) . . ?
C49 C48 C22 121.0(8) . . ?
C49 C48 C50 117.3(7) . . ?
N3 C65 H65 118.2 . . ?
N3 C65 C64 123.6(7) . . ?
C64 C65 H65 118.2 . . ?
C65 C64 H64 120.7 . . ?
C63 C64 C65 118.7(8) . . ?
C63 C64 H64 120.7 . . ?
C23 C44 C43 118.4(8) . . ?
C45 C44 C23 117.9(7) . . ?
C45 C44 C43 123.7(7) . . ?
C36 C62 C61 118.1(7) . . ?
C63 C62 C36 118.0(7) . . ?
C63 C62 C61 123.9(7) . . ?
C64 C63 C62 120.0(7) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C24 C39 H39 120.5 . . ?
C40 C39 C24 119.0(7) . . ?
C40 C39 H39 120.5 . . ?
C4 C41 C42 118.3(7) . . ?
C40 C41 C4 118.1(7) . . ?
C40 C41 C42 123.6(6) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 C41 121.8(7) . . ?
C43 C42 H42 119.1 . . ?
C35 C59 H59 120.1 . . ?
C34 C59 C35 119.7(7) . . ?
C34 C59 H59 120.1 . . ?
C52 C53 H53 119.4 . . ?
C85 C53 H53 119.4 . . ?
C85 C53 C52 121.2(10) . . ?
C56 C57 C26 124.5(8) . . ?
C56 C57 C95 116.5(8) . . ?
C95 C57 C26 119.0(7) . . ?
C62 C61 H61 119.0 . . ?
C60 C61 C62 122.0(7) . . ?
C60 C61 H61 119.0 . . ?
N2 C47 H47 118.3 . . ?
N2 C47 C46 123.4(8) . . ?
C46 C47 H47 118.3 . . ?
C38 C66 H66 107.3 . . ?
C68 C66 C38 107.5(5) . . ?
C68 C66 H66 107.3 . . ?
C67 C66 C38 114.1(6) . . ?
C67 C66 H66 107.3 . . ?
C67 C66 C68 113.0(6) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 C44 121.6(7) . . ?
C42 C43 H43 119.2 . . ?
C33 C54 H54 120.4 . . ?
C33 C54 C84 119.2(8) . . ?
C84 C54 H54 120.4 . . ?
C56 C58 H58 120.3 . . ?
C97 C58 H58 120.3 . . ?
C97 C58 C56 119.5(11) . . ?
C68 C70 H70 120.7 . . ?
C68 C70 C86 118.6(9) . . ?
C86 C70 H70 120.7 . . ?
C48 C50 H50 119.2 . . ?
C51 C50 C48 121.7(8) . . ?
C51 C50 H50 119.2 . . ?
C5 C60 H60 119.7 . . ?
C61 C60 C5 120.6(7) . . ?
C61 C60 H60 119.7 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.3(8) . . ?
C46 C45 H45 119.9 . . ?
C39 C40 C41 119.7(6) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C32 C55 H55A 109.2 . . ?
C32 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C89 C55 C32 112.1(7) . . ?
C89 C55 H55A 109.2 . . ?
C89 C55 H55B 109.2 . . ?
C70 C68 C66 121.4(8) . . ?
C70 C68 C69 119.1(8) . . ?
C69 C68 C66 119.5(8) . . ?
C50 C51 H51 120.2 . . ?
C73 C51 C50 119.6(11) . . ?
C73 C51 H51 120.2 . . ?
C47 C46 H46 120.8 . . ?
C45 C46 C47 118.4(8) . . ?
C45 C46 H46 120.8 . . ?
C22 C71 H71A 108.8 . . ?
C22 C71 H71B 108.8 . . ?
C22 C71 C72 113.9(8) . . ?
H71A C71 H71B 107.7 . . ?
C72 C71 H71A 108.8 . . ?
C72 C71 H71B 108.8 . . ?
C33 C52 C53 120.9(8) . . ?
C33 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
C68 C69 H69 119.9 . . ?
C88 C69 C68 120.2(10) . . ?
C88 C69 H69 119.9 . . ?
C57 C56 H56 118.4 . . ?
C58 C56 C57 123.1(11) . . ?
C58 C56 H56 118.4 . . ?
C48 C49 H49 119.5 . . ?
C74 C49 C48 121.0(9) . . ?
C74 C49 H49 119.5 . . ?
C66 C67 H67A 108.8 . . ?
C66 C67 H67B 108.8 . . ?
C66 C67 C93 113.6(8) . . ?
H67A C67 H67B 107.7 . . ?
C93 C67 H67A 108.8 . . ?
C93 C67 H67B 108.8 . . ?
C83 C79 C80 119.8(9) . . ?
C83 C79 C82 118.2(10) . . ?
C82 C79 C80 121.8(10) . . ?
C86 C87 H87 120.1 . . ?
C88 C87 H87 120.1 . . ?
C88 C87 C86 119.7(11) . . ?
C79 C83 H83 119.7 . . ?
C79 C83 C92 120.7(12) . . ?
C92 C83 H83 119.7 . . ?
C54 C84 H84 119.2 . . ?
C85 C84 C54 121.5(8) . . ?
C85 C84 H84 119.2 . . ?
C53 C85 C84 118.3(9) . . ?
C53 C85 H85 120.8 . . ?
C84 C85 H85 120.8 . . ?
C70 C86 H86 119.8 . . ?
C87 C86 C70 120.4(11) . . ?
C87 C86 H86 119.8 . . ?
C55 C89 H89A 109.5 . . ?
C55 C89 H89B 109.5 . . ?
C55 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C31 C80 H80 106.9 . . ?
C79 C80 C31 109.9(6) . . ?
C79 C80 H80 106.9 . . ?
C79 C80 C81 113.1(8) . . ?
C81 C80 C31 112.8(9) . . ?
C81 C80 H80 106.9 . . ?
C28 C75 H75 118.2 . . ?
C28 C75 C101 123.6(11) . . ?
C101 C75 H75 118.2 . . ?
C51 C73 H73 120.2 . . ?
C74 C73 C51 119.5(10) . . ?
C74 C73 H73 120.2 . . ?
C79 C82 H82 120.7 . . ?
C79 C82 C90 118.7(12) . . ?
C90 C82 H82 120.7 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C49 C74 H74 119.6 . . ?
C73 C74 C49 120.8(10) . . ?
C73 C74 H74 119.6 . . ?
C28 C78 H78 120.4 . . ?
C28 C78 C98 119.1(12) . . ?
C98 C78 H78 120.4 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 96.9 . . ?
C80 C81 H81D 96.9 . . ?
H81A C81 H81B 108.1 . . ?
H81C C81 H81D 103.5 . . ?
C0AA C81 C80 110.5(13) . . ?
C0AA C81 H81A 109.5 . . ?
C0AA C81 H81B 109.5 . . ?
C0AB C81 C80 157(4) . . ?
C0AB C81 H81C 96.9 . . ?
C0AB C81 H81D 96.9 . . ?
C69 C88 H88 119.1 . . ?
C87 C88 C69 121.9(12) . . ?
C87 C88 H88 119.1 . . ?
C57 C95 H95 119.2 . . ?
C57 C95 C96 121.6(10) . . ?
C96 C95 H95 119.2 . . ?
C58 C97 H97 119.3 . . ?
C58 C97 C96 121.4(12) . . ?
C96 C97 H97 119.3 . . ?
C26 C94 H94A 109.3 . . ?
C26 C94 H94B 109.3 . . ?
C26 C94 H94C 107.8 . . ?
C26 C94 H94D 107.8 . . ?
H94A C94 H94B 108.0 . . ?
H94C C94 H94D 107.1 . . ?
C8 C94 C26 111.5(19) . . ?
C8 C94 H94A 109.3 . . ?
C8 C94 H94B 109.3 . . ?
C8A C94 C26 118.2(13) . . ?
C8A C94 H94C 107.8 . . ?
C8A C94 H94D 107.8 . . ?
C90 C91 H91 118.5 . . ?
C90 C91 C92 122.9(18) . . ?
C92 C91 H91 118.5 . . ?
C95 C96 H96 121.0 . . ?
C97 C96 C95 118.0(11) . . ?
C97 C96 H96 121.0 . . ?
C67 C93 H93A 109.5 . . ?
C67 C93 H93B 109.5 . . ?
C67 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C82 C90 H90 119.9 . . ?
C91 C90 C82 120.1(16) . . ?
C91 C90 H90 119.9 . . ?
C83 C92 H92 120.3 . . ?
C91 C92 C83 119.4(14) . . ?
C91 C92 H92 120.3 . . ?
C81 C0AA H0AA 109.5 . . ?
C81 C0AA H0AB 109.5 . . ?
C81 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C81 C0AB H0AD 109.5 . . ?
C81 C0AB H0AE 109.5 . . ?
C81 C0AB H0AF 109.5 . . ?
H0AD C0AB H0AE 109.5 . . ?
H0AD C0AB H0AF 109.5 . . ?
H0AE C0AB H0AF 109.5 . . ?
C75 C101 H101 119.4 . . ?
C100 C101 C75 121.3(13) . . ?
C100 C101 H101 119.4 . . ?
C78 C98 H98 119.5 . . ?
C100 C98 C78 121.0(13) . . ?
C100 C98 H98 119.5 . . ?
C101 C100 C98 119.3(13) . . ?
C101 C100 H100 120.3 . . ?
C98 C100 H100 120.3 . . ?
C94 C8 H8A 109.5 . . ?
C94 C8 H8B 109.5 . . ?
C94 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C94 C8A H8AA 109.5 . . ?
C94 C8A H8AB 109.5 . . ?
C94 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 O10 C18 O9 1.2(7) . . . . ?
Ce1 O10 C18 C27 178.5(5) . . . . ?
Ce1 O6 C14 Ce2 173.0(15) . . . . ?
Ce1 O6 C14 O5 170.0(11) . . . . ?
Ce1 O6 C14 C32 -10.8(19) . . . . ?
Ce1 N4 C35 C59 179.5(5) . . . . ?
Ce1 O4 C21 O3 25.9(11) . . . . ?
Ce1 O4 C21 C22 -152.8(5) . . . . ?
Ce1 O7 C38 O8 6.6(7) . . . . ?
Ce1 O7 C38 C66 -172.3(5) . . . . ?
Ce1 O9 C18 O10 -1.2(7) . . . . ?
Ce1 O9 C18 C27 -178.4(5) . . . . ?
Ce1 O11 C25 O12 11.9(12) . . . . ?
Ce1 O11 C25 C26 -164.9(5) . . . . ?
Ce1 O8 C38 O7 -6.8(7) . . . . ?
Ce1 O8 C38 C66 172.1(5) . . . . ?
Ce1 N3 C65 C64 179.8(6) . . . . ?
Ce2 O10 C18 Ce1 -162.8(12) . . . . ?
Ce2 O10 C18 O9 -161.6(8) . . . . ?
Ce2 O10 C18 C27 15.7(15) . . . . ?
Ce2 O6 C14 O5 -2.9(6) . . . . ?
Ce2 O6 C14 C32 176.2(5) . . . . ?
Ce2 O5 C14 O6 3.1(7) . . . . ?
Ce2 O5 C14 C32 -176.1(5) . . . . ?
Ce2 O3 C21 O4 -5.5(11) . . . . ?
Ce2 O3 C21 C22 173.1(4) . . . . ?
Ce2 O12 C25 O11 -31.3(12) . . . . ?
Ce2 O12 C25 C26 145.5(5) . . . . ?
Ce2 O2 C31 O1 -14.2(7) . . . . ?
Ce2 O2 C31 C80 161.6(6) . . . . ?
Ce2 N1 C24 C39 -176.4(5) . . . . ?
Ce2 O1 C31 O2 14.3(8) . . . . ?
Ce2 O1 C31 C80 -161.5(6) . . . . ?
Ce2 N2 C23 C4 0.5(8) . . . . ?
Ce2 N2 C23 C44 179.8(5) . . . . ?
Ce2 N2 C47 C46 -178.1(7) . . . . ?
Ce2 C31 C80 C79 5(3) . . . . ?
Ce2 C31 C80 C81 132(2) . . . . ?
O10 C18 C27 C28 126.2(7) . . . . ?
O10 C18 C27 C29 -107.2(7) . . . . ?
C2 C5 C34 C59 -1.4(10) . . . . ?
C2 C5 C60 C61 0.5(11) . . . . ?
C2 N4 C35 C59 -1.5(10) . . . . ?
C2 C36 N3 Ce1 -2.5(7) . . . . ?
C2 C36 N3 C65 177.3(6) . . . . ?
C2 C36 C62 C63 -178.1(6) . . . . ?
C2 C36 C62 C61 0.8(10) . . . . ?
O6 C14 C32 C33 105.0(7) . . . . ?
O6 C14 C32 C55 -126.9(7) . . . . ?
C4 N1 C24 C39 1.7(10) . . . . ?
C4 C23 C44 C43 -3.0(10) . . . . ?
C4 C23 C44 C45 176.5(7) . . . . ?
C4 C41 C42 C43 -2.6(11) . . . . ?
C4 C41 C40 C39 2.3(10) . . . . ?
C5 C2 N4 Ce1 179.7(4) . . . . ?
C5 C2 N4 C35 0.7(9) . . . . ?
C5 C2 C36 N3 -178.3(5) . . . . ?
C5 C2 C36 C62 -0.6(9) . . . . ?
C5 C34 C59 C35 0.7(11) . . . . ?
N4 C2 C5 C34 0.7(9) . . . . ?
N4 C2 C5 C60 179.3(6) . . . . ?
N4 C2 C36 N3 2.2(8) . . . . ?
N4 C2 C36 C62 180.0(6) . . . . ?
N4 C35 C59 C34 0.8(11) . . . . ?
O4 C21 C22 C48 -177.5(6) . . . . ?
O4 C21 C22 C71 -49.9(9) . . . . ?
O5 C14 C32 C33 -75.8(8) . . . . ?
O5 C14 C32 C55 52.3(8) . . . . ?
O3 C21 C22 C48 3.7(9) . . . . ?
O3 C21 C22 C71 131.3(7) . . . . ?
O7 C38 C66 C68 -84.2(8) . . . . ?
O7 C38 C66 C67 41.9(9) . . . . ?
O9 C18 C27 C28 -56.5(9) . . . . ?
O9 C18 C27 C29 70.2(8) . . . . ?
O11 C25 C26 C57 -41.7(10) . . . . ?
O11 C25 C26 C94 87.7(9) . . . . ?
O12 C25 C26 C57 141.2(7) . . . . ?
O12 C25 C26 C94 -89.4(9) . . . . ?
C14 C32 C55 C89 62.4(9) . . . . ?
O8 C38 C66 C68 96.9(8) . . . . ?
O8 C38 C66 C67 -137.0(7) . . . . ?
O2 C31 C80 C79 -81.9(10) . . . . ?
O2 C31 C80 C81 45.4(11) . . . . ?
N1 C4 C23 N2 2.4(9) . . . . ?
N1 C4 C23 C44 -177.0(6) . . . . ?
N1 C4 C41 C42 179.7(6) . . . . ?
N1 C4 C41 C40 0.2(10) . . . . ?
N1 C24 C39 C40 0.8(11) . . . . ?
C18 C27 C28 C75 77.4(11) . . . . ?
C18 C27 C28 C78 -107.2(9) . . . . ?
C18 C27 C29 C30 52.3(8) . . . . ?
O1 C31 C80 C79 94.0(9) . . . . ?
O1 C31 C80 C81 -138.7(9) . . . . ?
N2 C23 C44 C43 177.6(6) . . . . ?
N2 C23 C44 C45 -2.8(11) . . . . ?
N2 C47 C46 C45 -0.5(16) . . . . ?
C36 C2 C5 C34 -178.7(6) . . . . ?
C36 C2 C5 C60 -0.1(9) . . . . ?
C36 C2 N4 Ce1 -0.9(7) . . . . ?
C36 C2 N4 C35 -179.9(6) . . . . ?
C36 N3 C65 C64 -0.1(11) . . . . ?
C36 C62 C63 C64 1.6(12) . . . . ?
C36 C62 C61 C60 -0.4(11) . . . . ?
C21 C22 C48 C50 67.5(8) . . . . ?
C21 C22 C48 C49 -114.2(7) . . . . ?
C21 C22 C71 C72 170.0(9) . . . . ?
C22 C48 C50 C51 176.5(7) . . . . ?
C22 C48 C49 C74 -178.0(7) . . . . ?
C33 C32 C55 C89 -173.2(7) . . . . ?
C33 C54 C84 C85 0.6(13) . . . . ?
C38 C66 C68 C70 81.4(9) . . . . ?
C38 C66 C68 C69 -97.6(8) . . . . ?
C38 C66 C67 C93 65.2(10) . . . . ?
C27 C28 C75 C101 177.6(11) . . . . ?
C27 C28 C78 C98 -177.8(10) . . . . ?
C23 C4 N1 Ce2 -4.1(8) . . . . ?
C23 C4 N1 C24 177.8(6) . . . . ?
C23 C4 C41 C42 -0.2(9) . . . . ?
C23 C4 C41 C40 -179.7(6) . . . . ?
C23 N2 C47 C46 0.1(13) . . . . ?
C23 C44 C43 C42 0.3(12) . . . . ?
C23 C44 C45 C46 2.4(13) . . . . ?
N3 C36 C62 C63 -0.4(10) . . . . ?
N3 C36 C62 C61 178.5(6) . . . . ?
N3 C65 C64 C63 1.3(12) . . . . ?
C25 C26 C57 C56 105.9(8) . . . . ?
C25 C26 C57 C95 -74.4(9) . . . . ?
C25 C26 C94 C8 94.6(19) . . . . ?
C25 C26 C94 C8A 160.2(14) . . . . ?
C26 C57 C56 C58 -179.0(9) . . . . ?
C26 C57 C95 C96 179.5(8) . . . . ?
C24 C39 C40 C41 -2.8(11) . . . . ?
C34 C5 C60 C61 179.0(7) . . . . ?
C31 C80 C81 C0AA 77.2(13) . . . . ?
C31 C80 C81 C0AB -162(10) . . . . ?
C28 C27 C29 C30 179.5(6) . . . . ?
C28 C75 C101 C100 -1(2) . . . . ?
C28 C78 C98 C100 2(2) . . . . ?
C29 C27 C28 C75 -48.5(12) . . . . ?
C29 C27 C28 C78 127.0(9) . . . . ?
C32 C33 C54 C84 177.0(7) . . . . ?
C32 C33 C52 C53 -176.8(7) . . . . ?
C48 C22 C71 C72 -61.7(11) . . . . ?
C48 C50 C51 C73 2.4(14) . . . . ?
C48 C49 C74 C73 0.8(14) . . . . ?
C65 C64 C63 C62 -2.1(12) . . . . ?
C44 C45 C46 C47 -0.8(15) . . . . ?
C62 C36 N3 Ce1 179.8(5) . . . . ?
C62 C36 N3 C65 -0.4(9) . . . . ?
C62 C61 C60 C5 -0.3(12) . . . . ?
C63 C62 C61 C60 178.4(8) . . . . ?
C41 C4 N1 Ce2 176.0(4) . . . . ?
C41 C4 N1 C24 -2.1(9) . . . . ?
C41 C4 C23 N2 -177.7(6) . . . . ?
C41 C4 C23 C44 2.9(9) . . . . ?
C41 C42 C43 C44 2.6(12) . . . . ?
C42 C41 C40 C39 -177.2(7) . . . . ?
C57 C26 C94 C8 -138.1(19) . . . . ?
C57 C26 C94 C8A -72.4(16) . . . . ?
C57 C95 C96 C97 0.0(16) . . . . ?
C61 C62 C63 C64 -177.1(8) . . . . ?
C47 N2 C23 C4 -177.7(7) . . . . ?
C47 N2 C23 C44 1.6(10) . . . . ?
C66 C68 C69 C88 179.7(8) . . . . ?
C43 C44 C45 C46 -178.1(9) . . . . ?
C54 C33 C32 C14 115.8(7) . . . . ?
C54 C33 C32 C55 -8.8(9) . . . . ?
C54 C33 C52 C53 1.9(11) . . . . ?
C54 C84 C85 C53 0.3(14) . . . . ?
C58 C97 C96 C95 0.4(19) . . . . ?
C70 C68 C69 C88 0.7(13) . . . . ?
C50 C48 C49 C74 0.3(11) . . . . ?
C50 C51 C73 C74 -1.2(16) . . . . ?
C60 C5 C34 C59 -180.0(7) . . . . ?
C45 C44 C43 C42 -179.2(8) . . . . ?
C40 C41 C42 C43 176.9(7) . . . . ?
C68 C66 C67 C93 -171.6(8) . . . . ?
C68 C70 C86 C87 2.1(14) . . . . ?
C68 C69 C88 C87 0.7(18) . . . . ?
C51 C73 C74 C49 -0.4(16) . . . . ?
C71 C22 C48 C50 -59.0(9) . . . . ?
C71 C22 C48 C49 119.3(8) . . . . ?
C52 C33 C32 C14 -65.5(8) . . . . ?
C52 C33 C32 C55 169.8(6) . . . . ?
C52 C33 C54 C84 -1.6(11) . . . . ?
C52 C53 C85 C84 0.0(14) . . . . ?
C56 C57 C95 C96 -0.7(12) . . . . ?
C56 C58 C97 C96 0(2) . . . . ?
C49 C48 C50 C51 -1.9(11) . . . . ?
C67 C66 C68 C70 -45.3(10) . . . . ?
C67 C66 C68 C69 135.7(8) . . . . ?
C79 C83 C92 C91 -1.1(18) . . . . ?
C79 C80 C81 C0AA -157.2(10) . . . . ?
C79 C80 C81 C0AB -36(11) . . . . ?
C79 C82 C90 C91 -2(2) . . . . ?
C83 C79 C80 C31 72.8(11) . . . . ?
C83 C79 C80 C81 -54.3(11) . . . . ?
C83 C79 C82 C90 0.7(14) . . . . ?
C85 C53 C52 C33 -1.1(13) . . . . ?
C86 C70 C68 C66 179.0(7) . . . . ?
C86 C70 C68 C69 -2.0(12) . . . . ?
C86 C87 C88 C69 -1(2) . . . . ?
C80 C79 C83 C92 177.0(9) . . . . ?
C80 C79 C82 C90 -175.2(9) . . . . ?
C75 C28 C78 C98 -2.1(16) . . . . ?
C75 C101 C100 C98 1(2) . . . . ?
C82 C79 C83 C92 1.0(14) . . . . ?
C82 C79 C80 C31 -111.3(9) . . . . ?
C82 C79 C80 C81 121.6(10) . . . . ?
C78 C28 C75 C101 2.0(17) . . . . ?
C78 C98 C100 C101 -1(2) . . . . ?
C88 C87 C86 C70 -0.7(18) . . . . ?
C95 C57 C56 C58 1.2(13) . . . . ?
C97 C58 C56 C57 -1.0(17) . . . . ?
C94 C26 C57 C56 -18.9(11) . . . . ?
C94 C26 C57 C95 160.9(8) . . . . ?
C90 C91 C92 C83 -1(2) . . . . ?
C92 C91 C90 C82 2(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1413799'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;
_audit_creation_date             2015-09-01
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.08.17 svn.r3210 for OlexSys, GUI svn.r5083)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H82 N4 O12 Pr2'
_chemical_formula_sum            'C84 H82 N4 O12 Pr2'
_chemical_formula_weight         1621.35
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.8915(6)
_cell_length_b                   23.1403(11)
_cell_length_c                   13.4533(6)
_cell_angle_alpha                90
_cell_angle_beta                 109.2870(10)
_cell_angle_gamma                90
_cell_volume                     3788.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    297.65
_cell_measurement_theta_max      24.578
_cell_measurement_theta_min      3.090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7400
_exptl_absorpt_correction_T_max  0.9738
_exptl_absorpt_process_details   CrystalClear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            54462
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.685
_diffrn_reflns_theta_max         24.685
_diffrn_reflns_theta_min         2.674
_diffrn_ambient_temperature      297.65
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                10364
_reflns_number_total             12790
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Flack x determined using 4247 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     936
_refine_ls_number_reflns         12790
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0253P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0588
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C92-C31
 1.4 with sigma of 0.001
 C3-C103 \\sim C103-C3A
 with sigma of 0.02
3. Rigid bond restraints
 C98, C99, C100, C96, C97
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3, C103, C3A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C97) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
5. Others
 Sof(H10C)=Sof(H10D)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(1)
 Sof(H10A)=Sof(H10B)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C30(H30), C25(H25), C45(H45), C53(H53), C58(H58), C66(H66)
6.b Secondary CH2 refined with riding coordinates:
 C70(H70A,H70B), C62(H62A,H62B), C78(H78A,H78B), C90(H90A,H90B), C103(H10A,
 H10B), C103(H10C,H10D), C96(H96A,H96B)
6.c Aromatic/amide H refined with riding coordinates:
 C38(H38), C32(H32), C36(H36), C33(H33), C37(H37), C43(H43), C51(H51),
 C46(H46), C42(H42), C49(H49), C41(H41), C50(H50), C47(H47), C52(H52), C57(H57),
  C56(H56), C55(H55), C65(H65), C68(H68), C64(H64), C63(H63), C60(H60),
 C61(H61), C81(H81), C75(H75), C73(H73), C74(H74), C80(H80), C82(H82), C77(H77),
  C76(H76), C84(H84), C85(H85), C102(H102), C88(H88), C87(H87), C100(H100),
 C83(H83), C98(H98), C92(H92), C93(H93), C99(H99), C95(H95), C101(H101),
 C86(H86), C94(H94)
6.d Idealised Me refined as rotating group:
 C71(H71A,H71B,H71C), C79(H79A,H79B,H79C), C89(H89A,H89B,H89C), C91(H91A,H91B,
 H91C), C97(H97A,H97B,H97C), C3(H3A,H3B,H3C), C3A(H3AA,H3AB,H3AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.09660(2) 0.17589(2) 0.37639(2) 0.03047(9) Uani 1 1 d . . . . .
Pr2 Pr 0.41271(2) 0.18261(2) 0.56902(2) 0.03372(10) Uani 1 1 d . . . . .
O2 O 0.2319(3) 0.2211(2) 0.5505(3) 0.0366(11) Uani 1 1 d . . . . .
O8 O 0.2749(3) 0.13805(19) 0.3906(3) 0.0372(11) Uani 1 1 d . . . . .
C69 C -0.1940(4) 0.1867(4) 0.3207(5) 0.0371(17) Uani 1 1 d . . . . .
C7 C -0.3017(5) 0.1739(5) 0.3176(5) 0.0496(17) Uani 1 1 d . . . . .
O12 O 0.1371(4) 0.1044(2) 0.5161(4) 0.0407(14) Uani 1 1 d . . . . .
O7 O 0.4508(4) 0.1188(2) 0.4327(4) 0.0486(13) Uani 1 1 d . . . . .
O9 O 0.0337(4) 0.0817(2) 0.2768(4) 0.0493(13) Uani 1 1 d . . . . .
O4 O 0.3721(4) 0.2520(2) 0.4293(4) 0.0503(16) Uani 1 1 d . . . . .
O1 O 0.0581(3) 0.23891(19) 0.5185(4) 0.0438(12) Uani 1 1 d . . . . .
C13 C 0.6993(4) 0.1821(5) 0.6091(4) 0.0407(15) Uani 1 1 d . . . . .
N14 N -0.1079(4) 0.1513(2) 0.3715(4) 0.0381(14) Uani 1 1 d . . . . .
C15 C 0.3543(6) 0.1122(3) 0.3733(6) 0.0335(19) Uani 1 1 d . . . . .
O10 O 0.0429(4) 0.1572(2) 0.1841(4) 0.0535(14) Uani 1 1 d . . . . .
O11 O 0.3166(4) 0.09883(19) 0.6073(4) 0.0429(12) Uani 1 1 d . . . . .
O3 O 0.1936(3) 0.25852(19) 0.3365(4) 0.0475(13) Uani 1 1 d . . . . .
O5 O 0.4720(4) 0.2740(2) 0.6768(5) 0.0612(15) Uani 1 1 d . . . . .
N20 N 0.6094(4) 0.2152(3) 0.5634(5) 0.0422(15) Uani 1 1 d . . . . .
N23 N -0.0680(4) 0.2474(2) 0.2738(4) 0.0413(15) Uani 1 1 d . . . . .
C22 C -0.1731(5) 0.2371(3) 0.2711(5) 0.0388(17) Uani 1 1 d . . . . .
C26 C 0.3634(6) 0.1024(4) 0.1922(6) 0.0459(19) Uani 1 1 d . . . . .
C30 C 0.1866(6) 0.2780(3) 0.6777(6) 0.0466(19) Uani 1 1 d . . . . .
H30 H 0.2669 0.2810 0.7043 0.056 Uiso 1 1 calc R . . . .
O6 O 0.4636(4) 0.1961(2) 0.7652(4) 0.0658(17) Uani 1 1 d . . . . .
C24 C 0.2893(6) 0.2778(3) 0.3706(6) 0.0445(19) Uani 1 1 d . . . . .
C31 C 0.1420(7) 0.3383(3) 0.6634(7) 0.055(2) Uani 1 1 d D . . . .
C21 C 0.0165(6) 0.1063(4) 0.1906(6) 0.0425(19) Uani 1 1 d . . . . .
C25 C 0.3102(7) 0.3403(3) 0.3428(7) 0.058(2) Uani 1 1 d . . . . .
H25 H 0.3884 0.3427 0.3505 0.070 Uiso 1 1 calc R . . . .
C27 C 0.4949(6) 0.2467(5) 0.7622(7) 0.059(2) Uani 1 1 d . . . . .
C29 C 0.1564(6) 0.2448(3) 0.5761(6) 0.037(2) Uani 1 1 d . . . . .
C38 C 0.8943(6) 0.1592(4) 0.6532(7) 0.067(3) Uani 1 1 d . . . . .
H38 H 0.9622 0.1673 0.6459 0.080 Uiso 1 1 calc R . . . .
C32 C 0.6231(6) 0.2622(3) 0.5144(6) 0.052(2) Uani 1 1 d . . . . .
H32 H 0.5624 0.2857 0.4846 0.063 Uiso 1 1 calc R . . . .
C35 C 0.2214(6) 0.0796(3) 0.5780(6) 0.0397(18) Uani 1 1 d . . . . .
N39 N 0.5870(4) 0.1181(3) 0.6689(5) 0.0486(16) Uani 1 1 d . . . . .
C36 C -0.1284(6) 0.1044(3) 0.4160(6) 0.050(2) Uani 1 1 d . . . . .
H36 H -0.0702 0.0798 0.4488 0.060 Uiso 1 1 calc R . . . .
C33 C 0.7223(6) 0.2788(4) 0.5044(6) 0.060(2) Uani 1 1 d . . . . .
H33 H 0.7274 0.3127 0.4689 0.072 Uiso 1 1 calc R . . . .
C37 C -0.2327(6) 0.0894(3) 0.4169(7) 0.057(2) Uani 1 1 d . . . . .
H37 H -0.2432 0.0557 0.4499 0.069 Uiso 1 1 calc R . . . .
C34 C 0.8038(5) 0.1959(3) 0.6031(6) 0.049(2) Uani 1 1 d . . . . .
C40 C 0.7816(6) 0.0989(4) 0.7192(6) 0.055(2) Uani 1 1 d . . . . .
C43 C 0.8118(6) 0.2451(4) 0.5470(7) 0.061(2) Uani 1 1 d . . . . .
H43 H 0.8784 0.2548 0.5386 0.074 Uiso 1 1 calc R . . . .
C51 C -0.0511(6) 0.2931(3) 0.2236(6) 0.055(2) Uani 1 1 d . . . . .
H51 H 0.0201 0.3000 0.2240 0.066 Uiso 1 1 calc R . . . .
C46 C -0.3184(6) 0.1245(4) 0.3691(7) 0.062(2) Uani 1 1 d . . . . .
H46 H -0.3882 0.1157 0.3707 0.074 Uiso 1 1 calc R . . . .
C42 C 0.5778(7) 0.0736(4) 0.7238(7) 0.072(3) Uani 1 1 d . . . . .
H42 H 0.5083 0.0639 0.7253 0.086 Uiso 1 1 calc R . . . .
C49 C -0.2349(7) 0.3225(4) 0.1683(7) 0.066(3) Uani 1 1 d . . . . .
H49 H -0.2903 0.3481 0.1327 0.080 Uiso 1 1 calc R . . . .
C41 C 0.7685(7) 0.0523(4) 0.7774(8) 0.078(3) Uani 1 1 d . . . . .
H41 H 0.8290 0.0300 0.8139 0.094 Uiso 1 1 calc R . . . .
C48 C -0.2599(6) 0.2748(3) 0.2190(6) 0.050(2) Uani 1 1 d . . . . .
C50 C -0.1323(7) 0.3319(4) 0.1701(7) 0.065(2) Uani 1 1 d . . . . .
H50 H -0.1155 0.3637 0.1362 0.078 Uiso 1 1 calc R . . . .
C44 C 0.2483(6) 0.3550(3) 0.2308(7) 0.055(2) Uani 1 1 d . . . . .
C45 C 0.3304(6) 0.0726(3) 0.2783(6) 0.048(2) Uani 1 1 d . . . . .
H45 H 0.2506 0.0672 0.2507 0.058 Uiso 1 1 calc R . . . .
C47 C -0.3684(6) 0.2600(4) 0.2172(7) 0.071(3) Uani 1 1 d . . . . .
H47 H -0.4265 0.2843 0.1821 0.086 Uiso 1 1 calc R . . . .
C54 C 0.2980(6) -0.0085(3) 0.6913(6) 0.0470(19) Uani 1 1 d . . . . .
C52 C 0.8851(6) 0.1143(4) 0.7093(7) 0.067(3) Uani 1 1 d . . . . .
H52 H 0.9470 0.0922 0.7433 0.081 Uiso 1 1 calc R . . . .
C57 C 0.4345(8) -0.0164(5) 0.8616(8) 0.085(3) Uani 1 1 d . . . . .
H57 H 0.4647 -0.0019 0.9296 0.102 Uiso 1 1 calc R . . . .
C53 C 0.1976(6) 0.0195(3) 0.6144(6) 0.051(2) Uani 1 1 d . . . . .
H53 H 0.1748 -0.0052 0.5517 0.061 Uiso 1 1 calc R . . . .
C56 C 0.3459(7) 0.0128(4) 0.7914(7) 0.065(2) Uani 1 1 d . . . . .
H56 H 0.3194 0.0464 0.8122 0.078 Uiso 1 1 calc R . . . .
C55 C 0.3418(7) -0.0581(3) 0.6643(7) 0.074(3) Uani 1 1 d . . . . .
H55 H 0.3108 -0.0737 0.5973 0.089 Uiso 1 1 calc R . . . .
C71 C 0.1922(6) 0.1836(4) 0.7760(5) 0.070(2) Uani 1 1 d . . . . .
H71A H 0.1749 0.1673 0.8342 0.106 Uiso 1 1 calc GR . . . .
H71B H 0.2703 0.1826 0.7907 0.106 Uiso 1 1 calc GR . . . .
H71C H 0.1566 0.1616 0.7135 0.106 Uiso 1 1 calc GR . . . .
C65 C 0.3298(7) 0.1781(6) 0.0643(6) 0.086(2) Uani 1 1 d . . . . .
H65 H 0.2901 0.2108 0.0337 0.103 Uiso 1 1 calc R . . . .
C58 C -0.0406(6) 0.0729(4) 0.0884(6) 0.058(2) Uani 1 1 d . . . . .
H58 H -0.0699 0.1013 0.0322 0.070 Uiso 1 1 calc R . . . .
C68 C 0.7303(9) 0.2990(5) 0.8059(9) 0.091(4) Uani 1 1 d . . . . .
H68 H 0.6839 0.3224 0.7538 0.109 Uiso 1 1 calc R . . . .
C59 C 0.0476(6) 0.0379(4) 0.0618(6) 0.056(2) Uani 1 1 d . . . . .
C72 C 0.6883(5) 0.1315(3) 0.6665(5) 0.0418(18) Uani 1 1 d . . . . .
C64 C 0.3079(6) 0.1507(4) 0.1456(6) 0.065(2) Uani 1 1 d . . . . .
H64 H 0.2536 0.1656 0.1698 0.078 Uiso 1 1 calc R . . . .
C63 C 0.4445(6) 0.0815(4) 0.1571(7) 0.066(2) Uani 1 1 d . . . . .
H63 H 0.4842 0.0488 0.1877 0.079 Uiso 1 1 calc R . . . .
C67 C 0.6880(8) 0.2687(4) 0.8709(7) 0.072(3) Uani 1 1 d . . . . .
C70 C 0.1527(6) 0.2452(4) 0.7596(6) 0.059(2) Uani 1 1 d . . . . .
H70A H 0.1806 0.2655 0.8262 0.071 Uiso 1 1 calc R . . . .
H70B H 0.0731 0.2453 0.7386 0.071 Uiso 1 1 calc R . . . .
C62 C 0.3813(7) 0.0131(3) 0.3121(7) 0.068(2) Uani 1 1 d . . . . .
H62A H 0.3687 -0.0109 0.2502 0.082 Uiso 1 1 calc R . . . .
H62B H 0.4601 0.0173 0.3454 0.082 Uiso 1 1 calc R . . . .
C60 C 0.0845(7) -0.0143(4) 0.1100(8) 0.070(3) Uani 1 1 d . . . . .
H60 H 0.0572 -0.0292 0.1607 0.084 Uiso 1 1 calc R . . . .
C66 C 0.5705(8) 0.2753(5) 0.8641(7) 0.082(3) Uani 1 1 d . . . . .
H66 H 0.5607 0.2544 0.9237 0.098 Uiso 1 1 calc R . . . .
C61 C 0.2058(10) -0.0213(7) 0.0088(12) 0.105(5) Uani 1 1 d . . . . .
H61 H 0.2590 -0.0413 -0.0100 0.126 Uiso 1 1 calc R . . . .
C81 C 0.0923(8) 0.0595(5) -0.0105(7) 0.086(3) Uani 1 1 d . . . . .
H81 H 0.0681 0.0949 -0.0428 0.103 Uiso 1 1 calc R . . . .
C78 C -0.1351(7) 0.0362(4) 0.0932(8) 0.080(3) Uani 1 1 d . . . . .
H78A H -0.1093 0.0102 0.1529 0.096 Uiso 1 1 calc R . . . .
H78B H -0.1606 0.0127 0.0300 0.096 Uiso 1 1 calc R . . . .
C75 C 0.1046(10) 0.4019(5) 0.0957(13) 0.113(5) Uani 1 1 d . . . . .
H75 H 0.0437 0.4263 0.0771 0.135 Uiso 1 1 calc R . . . .
C73 C -0.3887(6) 0.2127(4) 0.2640(7) 0.069(3) Uani 1 1 d . . . . .
H73 H -0.4601 0.2048 0.2619 0.083 Uiso 1 1 calc R . . . .
C74 C 0.1583(8) 0.3894(4) 0.1991(9) 0.084(3) Uani 1 1 d . . . . .
H74 H 0.1321 0.4051 0.2499 0.101 Uiso 1 1 calc R . . . .
C79 C -0.2304(8) 0.0708(5) 0.1028(10) 0.124(5) Uani 1 1 d . . . . .
H79A H -0.2044 0.0973 0.1606 0.187 Uiso 1 1 calc GR . . . .
H79B H -0.2835 0.0452 0.1151 0.187 Uiso 1 1 calc GR . . . .
H79C H -0.2640 0.0920 0.0388 0.187 Uiso 1 1 calc GR . . . .
C80 C 0.1651(8) -0.0446(4) 0.0802(10) 0.089(3) Uani 1 1 d . . . . .
H80 H 0.1898 -0.0805 0.1097 0.107 Uiso 1 1 calc R . . . .
C82 C 0.0387(9) 0.3521(4) 0.6506(10) 0.101(4) Uani 1 1 d . . . . .
H82 H -0.0098 0.3220 0.6485 0.122 Uiso 1 1 calc R . . . .
C77 C 0.2846(8) 0.3329(4) 0.1542(9) 0.087(3) Uani 1 1 d . . . . .
H77 H 0.3469 0.3096 0.1731 0.104 Uiso 1 1 calc R . . . .
C76 C 0.1405(14) 0.3786(6) 0.0196(11) 0.117(5) Uani 1 1 d . . . . .
H76 H 0.1033 0.3861 -0.0511 0.141 Uiso 1 1 calc R . . . .
C90 C 0.1023(7) 0.0217(4) 0.6555(9) 0.091(4) Uani 1 1 d . . . . .
H90A H 0.0423 0.0424 0.6050 0.109 Uiso 1 1 calc R . . . .
H90B H 0.1242 0.0436 0.7206 0.109 Uiso 1 1 calc R . . . .
C84 C 0.4096(9) 0.1574(5) 0.0283(7) 0.096(4) Uani 1 1 d . . . . .
H84 H 0.4248 0.1753 -0.0272 0.116 Uiso 1 1 calc R . . . .
C85 C 0.4668(7) 0.1095(5) 0.0759(8) 0.087(3) Uani 1 1 d . . . . .
H85 H 0.5225 0.0955 0.0529 0.105 Uiso 1 1 calc R . . . .
C102 C 0.6683(7) 0.0389(4) 0.7818(8) 0.086(3) Uani 1 1 d . . . . .
H102 H 0.6588 0.0078 0.8216 0.103 Uiso 1 1 calc R . . . .
C89 C 0.3344(9) -0.0160(4) 0.3870(9) 0.100(4) Uani 1 1 d . . . . .
H89A H 0.3649 0.0010 0.4555 0.149 Uiso 1 1 calc GR . . . .
H89B H 0.3521 -0.0564 0.3908 0.149 Uiso 1 1 calc GR . . . .
H89C H 0.2560 -0.0114 0.3626 0.149 Uiso 1 1 calc GR . . . .
C103 C 0.2935(12) 0.3796(4) 0.4256(9) 0.119(5) Uani 1 1 d D U . . .
H10A H 0.2150 0.3826 0.4124 0.142 Uiso 0.71(3) 1 calc R . P A 1
H10B H 0.3252 0.3607 0.4933 0.142 Uiso 0.71(3) 1 calc R . P A 1
H10C H 0.2567 0.4146 0.3925 0.142 Uiso 0.29(3) 1 calc R . P A 2
H10D H 0.2468 0.3605 0.4591 0.142 Uiso 0.29(3) 1 calc R . P A 2
C88 C 0.4774(9) -0.0632(6) 0.8363(11) 0.106(5) Uani 1 1 d . . . . .
H88 H 0.5372 -0.0813 0.8849 0.128 Uiso 1 1 calc R . . . .
C87 C 0.4314(10) -0.0847(4) 0.7360(12) 0.107(4) Uani 1 1 d . . . . .
H87 H 0.4610 -0.1176 0.7162 0.128 Uiso 1 1 calc R . . . .
C100 C 0.9087(13) 0.2620(8) 0.8914(13) 0.148(7) Uani 1 1 d . U . . .
H100 H 0.9828 0.2597 0.8986 0.177 Uiso 1 1 calc R . . . .
C83 C 0.1715(11) 0.0298(7) -0.0352(10) 0.117(4) Uani 1 1 d . . . . .
H83 H 0.2019 0.0452 -0.0832 0.141 Uiso 1 1 calc R . . . .
C96 C 0.5387(9) 0.3388(6) 0.8726(10) 0.133(5) Uani 1 1 d . U . . .
H96A H 0.6000 0.3594 0.9215 0.160 Uiso 1 1 calc R . . . .
H96B H 0.5203 0.3574 0.8043 0.160 Uiso 1 1 calc R . . . .
C91 C 0.0607(8) -0.0367(5) 0.6757(10) 0.127(5) Uani 1 1 d . . . . .
H91A H 0.1109 -0.0528 0.7391 0.191 Uiso 1 1 calc GR . . . .
H91B H 0.0551 -0.0620 0.6176 0.191 Uiso 1 1 calc GR . . . .
H91C H -0.0104 -0.0323 0.6833 0.191 Uiso 1 1 calc GR . . . .
C98 C 0.7592(11) 0.2344(5) 0.9484(9) 0.114(4) Uani 1 1 d . U . . .
H98 H 0.7335 0.2134 0.9944 0.136 Uiso 1 1 calc R . . . .
C92 C 0.2118(9) 0.3857(4) 0.6713(9) 0.106(4) Uani 1 1 d D . . . .
H92 H 0.2865 0.3804 0.6830 0.127 Uiso 1 1 calc R . . . .
C93 C 0.1651(15) 0.4428(5) 0.6607(12) 0.150(6) Uani 1 1 d . . . . .
H93 H 0.2102 0.4744 0.6627 0.180 Uiso 1 1 calc R . . . .
C99 C 0.8700(15) 0.2318(7) 0.9563(12) 0.148(6) Uani 1 1 d . U . . .
H99 H 0.9178 0.2086 1.0077 0.178 Uiso 1 1 calc R . . . .
C95 C -0.0021(11) 0.4071(6) 0.6401(12) 0.133(5) Uani 1 1 d . . . . .
H95 H -0.0769 0.4126 0.6269 0.159 Uiso 1 1 calc R . . . .
C101 C 0.8417(12) 0.2958(6) 0.8160(11) 0.127(5) Uani 1 1 d . . . . .
H101 H 0.8690 0.3167 0.7710 0.153 Uiso 1 1 calc R . . . .
C86 C 0.2298(12) 0.3448(6) 0.0476(10) 0.116(4) Uani 1 1 d . . . . .
H86 H 0.2553 0.3292 -0.0037 0.139 Uiso 1 1 calc R . . . .
C94 C 0.0611(15) 0.4517(6) 0.6483(12) 0.133(6) Uani 1 1 d . . . . .
H94 H 0.0334 0.4890 0.6453 0.160 Uiso 1 1 calc R . . . .
C97 C 0.4433(11) 0.3406(8) 0.9100(12) 0.181(6) Uani 1 1 d . U . . .
H97A H 0.4624 0.3228 0.9781 0.271 Uiso 1 1 calc GR . . . .
H97B H 0.3829 0.3202 0.8614 0.271 Uiso 1 1 calc GR . . . .
H97C H 0.4224 0.3801 0.9148 0.271 Uiso 1 1 calc GR . . . .
C3 C 0.337(2) 0.4365(7) 0.435(2) 0.157(11) Uani 0.71(3) 1 d D U P A 1
H3A H 0.4031 0.4365 0.4175 0.235 Uiso 0.71(3) 1 calc GR . P A 1
H3B H 0.3520 0.4499 0.5058 0.235 Uiso 0.71(3) 1 calc GR . P A 1
H3C H 0.2838 0.4617 0.3875 0.235 Uiso 0.71(3) 1 calc GR . P A 1
C3A C 0.395(3) 0.394(3) 0.503(4) 0.16(3) Uani 0.29(3) 1 d D U P A 2
H3AA H 0.4188 0.3629 0.5524 0.241 Uiso 0.29(3) 1 calc GR . P A 2
H3AB H 0.3864 0.4285 0.5394 0.241 Uiso 0.29(3) 1 calc GR . P A 2
H3AC H 0.4494 0.4009 0.4696 0.241 Uiso 0.29(3) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 Pr2 4.0460(4) . ?
Pr1 O2 2.631(4) . ?
Pr1 O8 2.407(4) . ?
Pr1 O12 2.428(5) . ?
Pr1 O9 2.546(5) . ?
Pr1 O1 2.580(4) . ?
Pr1 N14 2.677(5) . ?
Pr1 O10 2.485(5) . ?
Pr1 O3 2.439(4) . ?
Pr1 N23 2.684(5) . ?
Pr1 C21 2.864(7) . ?
Pr1 C29 2.999(8) . ?
Pr2 O2 2.430(4) . ?
Pr2 O8 2.677(4) . ?
Pr2 O7 2.526(4) . ?
Pr2 O4 2.395(5) . ?
Pr2 C15 2.974(7) . ?
Pr2 O11 2.445(4) . ?
Pr2 O5 2.536(5) . ?
Pr2 N20 2.670(5) . ?
Pr2 O6 2.519(5) . ?
Pr2 C27 2.873(8) . ?
Pr2 N39 2.662(6) . ?
O2 C29 1.260(8) . ?
O8 C15 1.271(8) . ?
C69 C7 1.406(8) . ?
C69 N14 1.366(8) . ?
C69 C22 1.413(10) . ?
C7 C46 1.389(12) . ?
C7 C73 1.432(11) . ?
O12 C35 1.267(8) . ?
O7 C15 1.246(8) . ?
O9 C21 1.244(8) . ?
O4 C24 1.250(8) . ?
O1 C29 1.257(8) . ?
C13 N20 1.356(9) . ?
C13 C34 1.412(8) . ?
C13 C72 1.436(11) . ?
N14 C36 1.307(8) . ?
C15 C45 1.519(10) . ?
O10 C21 1.237(8) . ?
O11 C35 1.242(8) . ?
O3 C24 1.248(8) . ?
O5 C27 1.258(10) . ?
N20 C32 1.313(9) . ?
N23 C22 1.365(8) . ?
N23 C51 1.312(8) . ?
C22 C48 1.409(9) . ?
C26 C45 1.525(10) . ?
C26 C64 1.364(10) . ?
C26 C63 1.369(9) . ?
C30 H30 0.9800 . ?
C30 C31 1.498(11) . ?
C30 C29 1.502(10) . ?
C30 C70 1.516(10) . ?
O6 C27 1.243(10) . ?
C24 C25 1.540(10) . ?
C31 C82 1.324(12) . ?
C31 C92 1.3996(15) . ?
C21 C58 1.536(10) . ?
C25 H25 0.9800 . ?
C25 C44 1.493(11) . ?
C25 C103 1.507(13) . ?
C27 C66 1.545(11) . ?
C38 H38 0.9300 . ?
C38 C34 1.419(10) . ?
C38 C52 1.314(11) . ?
C32 H32 0.9300 . ?
C32 C33 1.384(9) . ?
C35 C53 1.539(10) . ?
N39 C42 1.295(9) . ?
N39 C72 1.353(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.393(9) . ?
C33 H33 0.9300 . ?
C33 C43 1.354(10) . ?
C37 H37 0.9300 . ?
C37 C46 1.351(11) . ?
C34 C43 1.389(10) . ?
C40 C41 1.375(12) . ?
C40 C52 1.429(10) . ?
C40 C72 1.398(9) . ?
C43 H43 0.9300 . ?
C51 H51 0.9300 . ?
C51 C50 1.385(10) . ?
C46 H46 0.9300 . ?
C42 H42 0.9300 . ?
C42 C102 1.419(11) . ?
C49 H49 0.9300 . ?
C49 C48 1.392(11) . ?
C49 C50 1.333(11) . ?
C41 H41 0.9300 . ?
C41 C102 1.348(12) . ?
C48 C47 1.431(10) . ?
C50 H50 0.9300 . ?
C44 C74 1.354(10) . ?
C44 C77 1.364(11) . ?
C45 H45 0.9800 . ?
C45 C62 1.527(10) . ?
C47 H47 0.9300 . ?
C47 C73 1.332(11) . ?
C54 C53 1.510(10) . ?
C54 C56 1.374(10) . ?
C54 C55 1.380(10) . ?
C52 H52 0.9300 . ?
C57 H57 0.9300 . ?
C57 C56 1.392(12) . ?
C57 C88 1.311(14) . ?
C53 H53 0.9800 . ?
C53 C90 1.506(11) . ?
C56 H56 0.9300 . ?
C55 H55 0.9300 . ?
C55 C87 1.381(13) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C71 C70 1.505(11) . ?
C65 H65 0.9300 . ?
C65 C64 1.372(11) . ?
C65 C84 1.360(12) . ?
C58 H58 0.9800 . ?
C58 C59 1.530(10) . ?
C58 C78 1.504(11) . ?
C68 H68 0.9300 . ?
C68 C67 1.366(13) . ?
C68 C101 1.399(14) . ?
C59 C60 1.380(11) . ?
C59 C81 1.378(11) . ?
C64 H64 0.9300 . ?
C63 H63 0.9300 . ?
C63 C85 1.380(11) . ?
C67 C66 1.496(11) . ?
C67 C98 1.388(13) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C89 1.496(12) . ?
C60 H60 0.9300 . ?
C60 C80 1.418(13) . ?
C66 H66 0.9800 . ?
C66 C96 1.541(14) . ?
C61 H61 0.9300 . ?
C61 C80 1.350(16) . ?
C61 C83 1.329(16) . ?
C81 H81 0.9300 . ?
C81 C83 1.361(14) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 C79 1.508(11) . ?
C75 H75 0.9300 . ?
C75 C74 1.366(15) . ?
C75 C76 1.366(18) . ?
C73 H73 0.9300 . ?
C74 H74 0.9300 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80 0.9300 . ?
C82 H82 0.9300 . ?
C82 C95 1.365(13) . ?
C77 H77 0.9300 . ?
C77 C86 1.401(14) . ?
C76 H76 0.9300 . ?
C76 C86 1.338(16) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 C91 1.511(12) . ?
C84 H84 0.9300 . ?
C84 C85 1.366(12) . ?
C85 H85 0.9300 . ?
C102 H102 0.9300 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C103 H10A 0.9700 . ?
C103 H10B 0.9700 . ?
C103 H10C 0.9700 . ?
C103 H10D 0.9700 . ?
C103 C3 1.419(16) . ?
C103 C3A 1.42(3) . ?
C88 H88 0.9300 . ?
C88 C87 1.376(15) . ?
C87 H87 0.9300 . ?
C100 H100 0.9300 . ?
C100 C99 1.337(19) . ?
C100 C101 1.344(18) . ?
C83 H83 0.9300 . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 C97 1.475(15) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C98 H98 0.9300 . ?
C98 C99 1.398(16) . ?
C92 H92 0.9300 . ?
C92 C93 1.439(16) . ?
C93 H93 0.9300 . ?
C93 C94 1.312(18) . ?
C99 H99 0.9300 . ?
C95 H95 0.9300 . ?
C95 C94 1.297(16) . ?
C101 H101 0.9300 . ?
C86 H86 0.9300 . ?
C94 H94 0.9300 . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Pr1 Pr2 35.25(9) . . ?
O2 Pr1 N14 117.65(14) . . ?
O2 Pr1 N23 113.06(16) . . ?
O2 Pr1 C21 160.44(16) . . ?
O2 Pr1 C29 24.78(15) . . ?
O8 Pr1 Pr2 39.65(10) . . ?
O8 Pr1 O2 74.89(13) . . ?
O8 Pr1 O12 74.65(15) . . ?
O8 Pr1 O9 81.97(15) . . ?
O8 Pr1 O1 124.01(14) . . ?
O8 Pr1 N14 146.26(16) . . ?
O8 Pr1 O10 87.10(14) . . ?
O8 Pr1 O3 75.95(15) . . ?
O8 Pr1 N23 146.77(16) . . ?
O8 Pr1 C21 85.64(17) . . ?
O8 Pr1 C29 99.57(17) . . ?
O12 Pr1 Pr2 67.48(11) . . ?
O12 Pr1 O2 70.85(15) . . ?
O12 Pr1 O9 76.92(17) . . ?
O12 Pr1 O1 81.76(16) . . ?
O12 Pr1 N14 80.35(17) . . ?
O12 Pr1 O10 127.00(16) . . ?
O12 Pr1 O3 135.22(15) . . ?
O12 Pr1 N23 138.52(17) . . ?
O12 Pr1 C21 102.5(2) . . ?
O12 Pr1 C29 75.11(19) . . ?
O9 Pr1 Pr2 116.64(11) . . ?
O9 Pr1 O2 144.18(15) . . ?
O9 Pr1 O1 140.17(15) . . ?
O9 Pr1 N14 70.45(15) . . ?
O9 Pr1 N23 101.32(17) . . ?
O9 Pr1 C21 25.73(18) . . ?
O9 Pr1 C29 150.44(18) . . ?
O1 Pr1 Pr2 84.46(10) . . ?
O1 Pr1 O2 49.37(13) . . ?
O1 Pr1 N14 73.08(15) . . ?
O1 Pr1 N23 73.73(16) . . ?
O1 Pr1 C21 149.60(16) . . ?
O1 Pr1 C29 24.60(16) . . ?
N14 Pr1 Pr2 143.08(12) . . ?
N14 Pr1 N23 60.89(17) . . ?
N14 Pr1 C21 77.94(18) . . ?
N14 Pr1 C29 95.44(18) . . ?
O10 Pr1 Pr2 123.27(11) . . ?
O10 Pr1 O2 150.54(15) . . ?
O10 Pr1 O9 51.13(15) . . ?
O10 Pr1 O1 144.51(15) . . ?
O10 Pr1 N14 90.24(16) . . ?
O10 Pr1 N23 70.79(16) . . ?
O10 Pr1 C21 25.50(18) . . ?
O10 Pr1 C29 157.86(19) . . ?
O3 Pr1 Pr2 68.26(10) . . ?
O3 Pr1 O2 69.33(14) . . ?
O3 Pr1 O9 130.73(16) . . ?
O3 Pr1 O1 87.58(15) . . ?
O3 Pr1 N14 137.17(16) . . ?
O3 Pr1 O10 83.93(16) . . ?
O3 Pr1 N23 77.26(16) . . ?
O3 Pr1 C21 108.2(2) . . ?
O3 Pr1 C29 77.36(18) . . ?
N23 Pr1 Pr2 139.76(12) . . ?
N23 Pr1 C21 84.37(19) . . ?
N23 Pr1 C29 93.37(18) . . ?
C21 Pr1 Pr2 125.24(13) . . ?
C21 Pr1 C29 173.3(2) . . ?
C29 Pr1 Pr2 59.93(15) . . ?
O2 Pr2 Pr1 38.67(10) . . ?
O2 Pr2 O8 73.68(13) . . ?
O2 Pr2 O7 123.34(14) . . ?
O2 Pr2 C15 98.98(17) . . ?
O2 Pr2 O11 77.08(15) . . ?
O2 Pr2 O5 81.43(16) . . ?
O2 Pr2 N20 141.40(17) . . ?
O2 Pr2 O6 88.35(15) . . ?
O2 Pr2 C27 87.62(19) . . ?
O2 Pr2 N39 151.42(17) . . ?
O8 Pr2 Pr1 35.02(9) . . ?
O8 Pr2 C15 25.31(15) . . ?
O8 Pr2 C27 161.30(18) . . ?
O7 Pr2 Pr1 84.75(10) . . ?
O7 Pr2 O8 49.78(13) . . ?
O7 Pr2 C15 24.50(16) . . ?
O7 Pr2 O5 143.97(16) . . ?
O7 Pr2 N20 74.36(16) . . ?
O7 Pr2 C27 148.90(18) . . ?
O7 Pr2 N39 72.84(17) . . ?
O4 Pr2 Pr1 67.08(12) . . ?
O4 Pr2 O2 73.78(16) . . ?
O4 Pr2 O8 69.28(16) . . ?
O4 Pr2 O7 82.32(17) . . ?
O4 Pr2 C15 75.34(19) . . ?
O4 Pr2 O11 134.61(16) . . ?
O4 Pr2 O5 80.56(19) . . ?
O4 Pr2 N20 75.62(18) . . ?
O4 Pr2 O6 130.76(18) . . ?
O4 Pr2 C27 106.5(3) . . ?
O4 Pr2 N39 134.53(18) . . ?
C15 Pr2 Pr1 60.32(14) . . ?
O11 Pr2 Pr1 68.36(10) . . ?
O11 Pr2 O8 69.57(14) . . ?
O11 Pr2 O7 85.58(15) . . ?
O11 Pr2 C15 75.75(18) . . ?
O11 Pr2 O5 128.25(17) . . ?
O11 Pr2 N20 141.41(17) . . ?
O11 Pr2 O6 81.52(17) . . ?
O11 Pr2 C27 106.3(2) . . ?
O11 Pr2 N39 81.43(17) . . ?
O5 Pr2 Pr1 116.62(12) . . ?
O5 Pr2 O8 145.05(17) . . ?
O5 Pr2 C15 154.7(2) . . ?
O5 Pr2 N20 70.78(17) . . ?
O5 Pr2 C27 25.9(2) . . ?
O5 Pr2 N39 97.71(19) . . ?
N20 Pr2 Pr1 139.26(13) . . ?
N20 Pr2 O8 116.02(15) . . ?
N20 Pr2 C15 95.46(19) . . ?
N20 Pr2 C27 79.0(2) . . ?
O6 Pr2 Pr1 122.31(12) . . ?
O6 Pr2 O8 148.55(16) . . ?
O6 Pr2 O7 141.91(16) . . ?
O6 Pr2 C15 153.8(2) . . ?
O6 Pr2 O5 51.15(18) . . ?
O6 Pr2 N20 94.20(18) . . ?
O6 Pr2 C27 25.6(2) . . ?
O6 Pr2 N39 69.88(18) . . ?
C27 Pr2 Pr1 126.29(16) . . ?
C27 Pr2 C15 173.4(2) . . ?
N39 Pr2 Pr1 143.65(14) . . ?
N39 Pr2 O8 115.87(17) . . ?
N39 Pr2 C15 93.7(2) . . ?
N39 Pr2 N20 61.42(19) . . ?
N39 Pr2 C27 80.5(2) . . ?
Pr2 O2 Pr1 106.08(16) . . ?
C29 O2 Pr1 94.2(4) . . ?
C29 O2 Pr2 158.8(5) . . ?
Pr1 O8 Pr2 105.34(15) . . ?
C15 O8 Pr1 164.1(4) . . ?
C15 O8 Pr2 90.5(4) . . ?
C7 C69 C22 120.0(7) . . ?
N14 C69 C7 121.3(7) . . ?
N14 C69 C22 118.7(5) . . ?
C69 C7 C73 118.9(9) . . ?
C46 C7 C69 118.2(7) . . ?
C46 C7 C73 122.8(7) . . ?
C35 O12 Pr1 137.4(4) . . ?
C15 O7 Pr2 98.3(4) . . ?
C21 O9 Pr1 91.6(5) . . ?
C24 O4 Pr2 137.3(5) . . ?
C29 O1 Pr1 96.7(4) . . ?
N20 C13 C34 122.4(8) . . ?
N20 C13 C72 118.9(6) . . ?
C34 C13 C72 118.7(7) . . ?
C69 N14 Pr1 121.0(4) . . ?
C36 N14 Pr1 120.7(5) . . ?
C36 N14 C69 118.2(6) . . ?
O8 C15 Pr2 64.2(4) . . ?
O8 C15 C45 119.1(6) . . ?
O7 C15 Pr2 57.2(4) . . ?
O7 C15 O8 121.2(7) . . ?
O7 C15 C45 119.7(6) . . ?
C45 C15 Pr2 175.5(5) . . ?
C21 O10 Pr1 94.6(5) . . ?
C35 O11 Pr2 137.2(4) . . ?
C24 O3 Pr1 135.7(4) . . ?
C27 O5 Pr2 92.2(5) . . ?
C13 N20 Pr2 120.4(5) . . ?
C32 N20 Pr2 122.3(5) . . ?
C32 N20 C13 117.3(6) . . ?
C22 N23 Pr1 121.0(4) . . ?
C51 N23 Pr1 121.6(5) . . ?
C51 N23 C22 117.3(6) . . ?
N23 C22 C69 118.3(6) . . ?
N23 C22 C48 121.6(7) . . ?
C48 C22 C69 120.1(6) . . ?
C64 C26 C45 118.9(7) . . ?
C64 C26 C63 118.4(8) . . ?
C63 C26 C45 122.6(8) . . ?
C31 C30 H30 107.1 . . ?
C31 C30 C29 112.7(7) . . ?
C31 C30 C70 111.7(7) . . ?
C29 C30 H30 107.1 . . ?
C29 C30 C70 110.8(7) . . ?
C70 C30 H30 107.1 . . ?
C27 O6 Pr2 93.3(5) . . ?
O4 C24 C25 114.8(6) . . ?
O3 C24 O4 126.5(7) . . ?
O3 C24 C25 118.6(7) . . ?
C82 C31 C30 124.6(8) . . ?
C82 C31 C92 114.6(9) . . ?
C92 C31 C30 120.7(9) . . ?
O9 C21 Pr1 62.7(4) . . ?
O9 C21 C58 119.3(7) . . ?
O10 C21 Pr1 59.9(4) . . ?
O10 C21 O9 122.2(7) . . ?
O10 C21 C58 118.5(8) . . ?
C58 C21 Pr1 172.7(5) . . ?
C24 C25 H25 106.4 . . ?
C44 C25 C24 112.3(6) . . ?
C44 C25 H25 106.4 . . ?
C44 C25 C103 116.7(8) . . ?
C103 C25 C24 107.9(8) . . ?
C103 C25 H25 106.4 . . ?
O5 C27 Pr2 61.9(4) . . ?
O5 C27 C66 118.9(9) . . ?
O6 C27 Pr2 61.1(4) . . ?
O6 C27 O5 121.5(8) . . ?
O6 C27 C66 119.4(9) . . ?
C66 C27 Pr2 163.8(6) . . ?
O2 C29 Pr1 61.1(4) . . ?
O2 C29 C30 118.7(7) . . ?
O1 C29 Pr1 58.7(4) . . ?
O1 C29 O2 119.8(7) . . ?
O1 C29 C30 121.5(6) . . ?
C30 C29 Pr1 178.6(5) . . ?
C34 C38 H38 119.0 . . ?
C52 C38 H38 119.0 . . ?
C52 C38 C34 122.0(7) . . ?
N20 C32 H32 117.9 . . ?
N20 C32 C33 124.2(7) . . ?
C33 C32 H32 117.9 . . ?
O12 C35 C53 113.6(6) . . ?
O11 C35 O12 126.1(7) . . ?
O11 C35 C53 120.2(6) . . ?
C42 N39 Pr2 120.9(5) . . ?
C42 N39 C72 117.7(6) . . ?
C72 N39 Pr2 121.4(5) . . ?
N14 C36 H36 118.2 . . ?
N14 C36 C37 123.5(7) . . ?
C37 C36 H36 118.2 . . ?
C32 C33 H33 120.6 . . ?
C43 C33 C32 118.9(8) . . ?
C43 C33 H33 120.6 . . ?
C36 C37 H37 120.5 . . ?
C46 C37 C36 119.1(8) . . ?
C46 C37 H37 120.5 . . ?
C13 C34 C38 119.2(8) . . ?
C43 C34 C13 117.3(7) . . ?
C43 C34 C38 123.4(7) . . ?
C41 C40 C52 122.9(8) . . ?
C41 C40 C72 117.6(7) . . ?
C72 C40 C52 119.5(8) . . ?
C33 C43 C34 119.8(7) . . ?
C33 C43 H43 120.1 . . ?
C34 C43 H43 120.1 . . ?
N23 C51 H51 117.8 . . ?
N23 C51 C50 124.3(7) . . ?
C50 C51 H51 117.8 . . ?
C7 C46 H46 120.2 . . ?
C37 C46 C7 119.6(7) . . ?
C37 C46 H46 120.2 . . ?
N39 C42 H42 118.3 . . ?
N39 C42 C102 123.4(8) . . ?
C102 C42 H42 118.3 . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C50 C49 C48 120.6(8) . . ?
C40 C41 H41 119.8 . . ?
C102 C41 C40 120.4(9) . . ?
C102 C41 H41 119.8 . . ?
C22 C48 C47 118.2(8) . . ?
C49 C48 C22 117.4(7) . . ?
C49 C48 C47 124.4(7) . . ?
C51 C50 H50 120.6 . . ?
C49 C50 C51 118.7(8) . . ?
C49 C50 H50 120.6 . . ?
C74 C44 C25 124.6(9) . . ?
C74 C44 C77 117.0(9) . . ?
C77 C44 C25 118.4(8) . . ?
C15 C45 C26 109.7(6) . . ?
C15 C45 H45 107.0 . . ?
C15 C45 C62 110.2(6) . . ?
C26 C45 H45 107.0 . . ?
C26 C45 C62 115.6(7) . . ?
C62 C45 H45 107.0 . . ?
C48 C47 H47 118.9 . . ?
C73 C47 C48 122.1(8) . . ?
C73 C47 H47 118.9 . . ?
C56 C54 C53 121.6(7) . . ?
C56 C54 C55 117.7(8) . . ?
C55 C54 C53 120.6(8) . . ?
C38 C52 C40 121.0(8) . . ?
C38 C52 H52 119.5 . . ?
C40 C52 H52 119.5 . . ?
C56 C57 H57 118.5 . . ?
C88 C57 H57 118.5 . . ?
C88 C57 C56 123.1(11) . . ?
C35 C53 H53 106.6 . . ?
C54 C53 C35 113.0(6) . . ?
C54 C53 H53 106.6 . . ?
C90 C53 C35 111.0(6) . . ?
C90 C53 C54 112.5(7) . . ?
C90 C53 H53 106.6 . . ?
C54 C56 C57 119.6(9) . . ?
C54 C56 H56 120.2 . . ?
C57 C56 H56 120.2 . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C87 120.5(10) . . ?
C87 C55 H55 119.7 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
C64 C65 H65 120.0 . . ?
C84 C65 H65 120.0 . . ?
C84 C65 C64 120.0(11) . . ?
C21 C58 H58 107.5 . . ?
C59 C58 C21 107.6(6) . . ?
C59 C58 H58 107.5 . . ?
C78 C58 C21 113.7(7) . . ?
C78 C58 H58 107.5 . . ?
C78 C58 C59 112.7(7) . . ?
C67 C68 H68 119.2 . . ?
C67 C68 C101 121.6(12) . . ?
C101 C68 H68 119.2 . . ?
C60 C59 C58 121.3(8) . . ?
C81 C59 C58 119.3(9) . . ?
C81 C59 C60 119.4(9) . . ?
N39 C72 C13 117.8(6) . . ?
N39 C72 C40 122.8(7) . . ?
C40 C72 C13 119.4(6) . . ?
C26 C64 C65 122.0(8) . . ?
C26 C64 H64 119.0 . . ?
C65 C64 H64 119.0 . . ?
C26 C63 H63 120.4 . . ?
C26 C63 C85 119.3(9) . . ?
C85 C63 H63 120.4 . . ?
C68 C67 C66 121.2(10) . . ?
C68 C67 C98 118.0(10) . . ?
C98 C67 C66 120.6(11) . . ?
C30 C70 H70A 108.6 . . ?
C30 C70 H70B 108.6 . . ?
C71 C70 C30 114.6(6) . . ?
C71 C70 H70A 108.6 . . ?
C71 C70 H70B 108.6 . . ?
H70A C70 H70B 107.6 . . ?
C45 C62 H62A 109.2 . . ?
C45 C62 H62B 109.2 . . ?
H62A C62 H62B 107.9 . . ?
C89 C62 C45 112.2(8) . . ?
C89 C62 H62A 109.2 . . ?
C89 C62 H62B 109.2 . . ?
C59 C60 H60 120.9 . . ?
C59 C60 C80 118.1(9) . . ?
C80 C60 H60 120.9 . . ?
C27 C66 H66 107.5 . . ?
C67 C66 C27 109.8(7) . . ?
C67 C66 H66 107.5 . . ?
C67 C66 C96 112.5(8) . . ?
C96 C66 C27 111.7(9) . . ?
C96 C66 H66 107.5 . . ?
C80 C61 H61 119.2 . . ?
C83 C61 H61 119.2 . . ?
C83 C61 C80 121.5(12) . . ?
C59 C81 H81 119.6 . . ?
C83 C81 C59 120.8(11) . . ?
C83 C81 H81 119.6 . . ?
C58 C78 H78A 108.9 . . ?
C58 C78 H78B 108.9 . . ?
C58 C78 C79 113.5(8) . . ?
H78A C78 H78B 107.7 . . ?
C79 C78 H78A 108.9 . . ?
C79 C78 H78B 108.9 . . ?
C74 C75 H75 120.1 . . ?
C74 C75 C76 119.7(12) . . ?
C76 C75 H75 120.1 . . ?
C7 C73 H73 119.7 . . ?
C47 C73 C7 120.7(8) . . ?
C47 C73 H73 119.7 . . ?
C44 C74 C75 122.6(11) . . ?
C44 C74 H74 118.7 . . ?
C75 C74 H74 118.7 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C60 C80 H80 120.1 . . ?
C61 C80 C60 119.8(11) . . ?
C61 C80 H80 120.1 . . ?
C31 C82 H82 117.5 . . ?
C31 C82 C95 125.1(11) . . ?
C95 C82 H82 117.5 . . ?
C44 C77 H77 119.4 . . ?
C44 C77 C86 121.2(10) . . ?
C86 C77 H77 119.4 . . ?
C75 C76 H76 120.2 . . ?
C86 C76 C75 119.6(13) . . ?
C86 C76 H76 120.2 . . ?
C53 C90 H90A 108.6 . . ?
C53 C90 H90B 108.6 . . ?
C53 C90 C91 114.6(9) . . ?
H90A C90 H90B 107.6 . . ?
C91 C90 H90A 108.6 . . ?
C91 C90 H90B 108.6 . . ?
C65 C84 H84 120.9 . . ?
C65 C84 C85 118.3(10) . . ?
C85 C84 H84 120.9 . . ?
C63 C85 H85 119.0 . . ?
C84 C85 C63 122.0(9) . . ?
C84 C85 H85 119.0 . . ?
C42 C102 H102 120.9 . . ?
C41 C102 C42 118.1(9) . . ?
C41 C102 H102 120.9 . . ?
C62 C89 H89A 109.5 . . ?
C62 C89 H89B 109.5 . . ?
C62 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C25 C103 H10A 107.7 . . ?
C25 C103 H10B 107.7 . . ?
C25 C103 H10C 109.4 . . ?
C25 C103 H10D 109.4 . . ?
H10A C103 H10B 107.1 . . ?
H10C C103 H10D 108.0 . . ?
C3 C103 C25 118.5(14) . . ?
C3 C103 H10A 107.7 . . ?
C3 C103 H10B 107.7 . . ?
C3A C103 C25 111(2) . . ?
C3A C103 H10C 109.4 . . ?
C3A C103 H10D 109.4 . . ?
C57 C88 H88 120.9 . . ?
C57 C88 C87 118.2(10) . . ?
C87 C88 H88 120.9 . . ?
C55 C87 H87 119.6 . . ?
C88 C87 C55 120.9(10) . . ?
C88 C87 H87 119.6 . . ?
C99 C100 H100 119.6 . . ?
C99 C100 C101 120.8(18) . . ?
C101 C100 H100 119.6 . . ?
C61 C83 C81 120.4(13) . . ?
C61 C83 H83 119.8 . . ?
C81 C83 H83 119.8 . . ?
C66 C96 H96A 109.9 . . ?
C66 C96 H96B 109.9 . . ?
H96A C96 H96B 108.3 . . ?
C97 C96 C66 108.9(12) . . ?
C97 C96 H96A 109.9 . . ?
C97 C96 H96B 109.9 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C67 C98 H98 120.4 . . ?
C67 C98 C99 119.1(13) . . ?
C99 C98 H98 120.4 . . ?
C31 C92 H92 120.9 . . ?
C31 C92 C93 118.2(11) . . ?
C93 C92 H92 120.9 . . ?
C92 C93 H93 118.9 . . ?
C94 C93 C92 122.3(14) . . ?
C94 C93 H93 118.9 . . ?
C100 C99 C98 121.3(17) . . ?
C100 C99 H99 119.4 . . ?
C98 C99 H99 119.4 . . ?
C82 C95 H95 119.3 . . ?
C94 C95 C82 121.5(13) . . ?
C94 C95 H95 119.3 . . ?
C68 C101 H101 120.4 . . ?
C100 C101 C68 119.1(14) . . ?
C100 C101 H101 120.4 . . ?
C77 C86 H86 120.1 . . ?
C76 C86 C77 119.9(13) . . ?
C76 C86 H86 120.1 . . ?
C93 C94 H94 120.9 . . ?
C95 C94 C93 118.2(15) . . ?
C95 C94 H94 120.9 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C103 C3 H3A 109.5 . . ?
C103 C3 H3B 109.5 . . ?
C103 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C103 C3A H3AA 109.5 . . ?
C103 C3A H3AB 109.5 . . ?
C103 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pr1 O2 C29 O1 0.5(7) . . . . ?
Pr1 O2 C29 C30 178.4(6) . . . . ?
Pr1 O8 C15 Pr2 176.1(16) . . . . ?
Pr1 O8 C15 O7 172.5(11) . . . . ?
Pr1 O8 C15 C45 -7(2) . . . . ?
Pr1 O12 C35 O11 25.0(12) . . . . ?
Pr1 O12 C35 C53 -153.1(5) . . . . ?
Pr1 O9 C21 O10 7.2(7) . . . . ?
Pr1 O9 C21 C58 -172.0(6) . . . . ?
Pr1 O1 C29 O2 -0.6(7) . . . . ?
Pr1 O1 C29 C30 -178.4(6) . . . . ?
Pr1 N14 C36 C37 179.5(5) . . . . ?
Pr1 O10 C21 O9 -7.4(7) . . . . ?
Pr1 O10 C21 C58 171.8(5) . . . . ?
Pr1 O3 C24 O4 12.9(12) . . . . ?
Pr1 O3 C24 C25 -164.5(5) . . . . ?
Pr1 N23 C22 C69 -2.1(8) . . . . ?
Pr1 N23 C22 C48 178.9(5) . . . . ?
Pr1 N23 C51 C50 -179.4(6) . . . . ?
Pr2 O2 C29 Pr1 -163.1(13) . . . . ?
Pr2 O2 C29 O1 -162.6(8) . . . . ?
Pr2 O2 C29 C30 15.3(17) . . . . ?
Pr2 O8 C15 O7 -3.6(7) . . . . ?
Pr2 O8 C15 C45 176.6(6) . . . . ?
Pr2 O7 C15 O8 3.9(7) . . . . ?
Pr2 O7 C15 C45 -176.3(6) . . . . ?
Pr2 O4 C24 O3 -33.0(13) . . . . ?
Pr2 O4 C24 C25 144.5(6) . . . . ?
Pr2 O11 C35 O12 -5.1(12) . . . . ?
Pr2 O11 C35 C53 173.0(5) . . . . ?
Pr2 O5 C27 O6 -14.1(8) . . . . ?
Pr2 O5 C27 C66 161.6(7) . . . . ?
Pr2 N20 C32 C33 -176.1(6) . . . . ?
Pr2 O6 C27 O5 14.2(8) . . . . ?
Pr2 O6 C27 C66 -161.5(6) . . . . ?
Pr2 C27 C66 C67 8(3) . . . . ?
Pr2 C27 C66 C96 133(2) . . . . ?
Pr2 N39 C42 C102 -177.7(7) . . . . ?
Pr2 N39 C72 C13 0.6(9) . . . . ?
Pr2 N39 C72 C40 179.2(5) . . . . ?
O8 C15 C45 C26 104.5(7) . . . . ?
O8 C15 C45 C62 -127.1(7) . . . . ?
C69 C7 C46 C37 -2.5(11) . . . . ?
C69 C7 C73 C47 0.5(12) . . . . ?
C69 N14 C36 C37 -1.8(11) . . . . ?
C69 C22 C48 C49 -177.6(7) . . . . ?
C69 C22 C48 C47 -0.8(10) . . . . ?
C7 C69 N14 Pr1 179.7(5) . . . . ?
C7 C69 N14 C36 1.0(9) . . . . ?
C7 C69 C22 N23 -178.5(6) . . . . ?
C7 C69 C22 C48 0.5(10) . . . . ?
O12 C35 C53 C54 -177.8(7) . . . . ?
O12 C35 C53 C90 -50.4(10) . . . . ?
O7 C15 C45 C26 -75.4(9) . . . . ?
O7 C15 C45 C62 53.1(9) . . . . ?
O9 C21 C58 C59 -84.0(8) . . . . ?
O9 C21 C58 C78 41.6(10) . . . . ?
O4 C24 C25 C44 140.4(7) . . . . ?
O4 C24 C25 C103 -89.5(9) . . . . ?
C13 N20 C32 C33 1.8(11) . . . . ?
C13 C34 C43 C33 2.7(11) . . . . ?
N14 C69 C7 C46 1.1(10) . . . . ?
N14 C69 C7 C73 179.5(6) . . . . ?
N14 C69 C22 N23 1.7(9) . . . . ?
N14 C69 C22 C48 -179.3(6) . . . . ?
N14 C36 C37 C46 0.4(12) . . . . ?
C15 C45 C62 C89 61.8(9) . . . . ?
O10 C21 C58 C59 96.8(8) . . . . ?
O10 C21 C58 C78 -137.6(7) . . . . ?
O11 C35 C53 C54 3.9(10) . . . . ?
O11 C35 C53 C90 131.3(8) . . . . ?
O3 C24 C25 C44 -41.8(10) . . . . ?
O3 C24 C25 C103 88.2(10) . . . . ?
O5 C27 C66 C67 -81.0(11) . . . . ?
O5 C27 C66 C96 44.6(11) . . . . ?
N20 C13 C34 C38 179.8(6) . . . . ?
N20 C13 C34 C43 -0.7(10) . . . . ?
N20 C13 C72 N39 2.4(10) . . . . ?
N20 C13 C72 C40 -176.2(7) . . . . ?
N20 C32 C33 C43 0.1(12) . . . . ?
N23 C22 C48 C49 1.3(11) . . . . ?
N23 C22 C48 C47 178.2(7) . . . . ?
N23 C51 C50 C49 -0.3(13) . . . . ?
C22 C69 C7 C46 -178.8(6) . . . . ?
C22 C69 C7 C73 -0.3(10) . . . . ?
C22 C69 N14 Pr1 -0.5(8) . . . . ?
C22 C69 N14 C36 -179.1(6) . . . . ?
C22 N23 C51 C50 1.2(11) . . . . ?
C22 C48 C47 C73 1.0(12) . . . . ?
C26 C45 C62 C89 -173.0(7) . . . . ?
C26 C63 C85 C84 -0.7(13) . . . . ?
C30 C31 C82 C95 178.3(11) . . . . ?
C30 C31 C92 C93 -177.7(10) . . . . ?
O6 C27 C66 C67 94.8(10) . . . . ?
O6 C27 C66 C96 -139.7(9) . . . . ?
C24 C25 C44 C74 106.2(9) . . . . ?
C24 C25 C44 C77 -74.6(10) . . . . ?
C24 C25 C103 C3 162.8(16) . . . . ?
C24 C25 C103 C3A 98(3) . . . . ?
C31 C30 C29 O2 126.7(7) . . . . ?
C31 C30 C29 O1 -55.4(10) . . . . ?
C31 C30 C70 C71 178.5(6) . . . . ?
C31 C82 C95 C94 -4(2) . . . . ?
C31 C92 C93 C94 3(2) . . . . ?
C21 C58 C59 C60 81.1(9) . . . . ?
C21 C58 C59 C81 -97.8(9) . . . . ?
C21 C58 C78 C79 66.0(11) . . . . ?
C25 C44 C74 C75 179.5(9) . . . . ?
C25 C44 C77 C86 179.7(9) . . . . ?
C27 C66 C96 C97 79.7(12) . . . . ?
C29 C30 C31 C82 77.7(12) . . . . ?
C29 C30 C31 C92 -107.5(9) . . . . ?
C29 C30 C70 C71 51.9(9) . . . . ?
C38 C34 C43 C33 -177.9(7) . . . . ?
C32 C33 C43 C34 -2.5(11) . . . . ?
C35 C53 C90 C91 170.1(9) . . . . ?
N39 C42 C102 C41 -1.5(16) . . . . ?
C36 C37 C46 C7 1.8(12) . . . . ?
C34 C13 N20 Pr2 176.4(5) . . . . ?
C34 C13 N20 C32 -1.5(10) . . . . ?
C34 C13 C72 N39 -178.3(6) . . . . ?
C34 C13 C72 C40 3.1(10) . . . . ?
C34 C38 C52 C40 2.6(13) . . . . ?
C40 C41 C102 C42 0.8(16) . . . . ?
C51 N23 C22 C69 177.3(6) . . . . ?
C51 N23 C22 C48 -1.7(10) . . . . ?
C46 C7 C73 C47 178.9(8) . . . . ?
C42 N39 C72 C13 -177.7(7) . . . . ?
C42 N39 C72 C40 0.9(11) . . . . ?
C49 C48 C47 C73 177.6(8) . . . . ?
C41 C40 C52 C38 -179.8(9) . . . . ?
C41 C40 C72 C13 177.0(7) . . . . ?
C41 C40 C72 N39 -1.6(12) . . . . ?
C48 C49 C50 C51 0.0(13) . . . . ?
C48 C47 C73 C7 -0.8(14) . . . . ?
C50 C49 C48 C22 -0.5(12) . . . . ?
C50 C49 C48 C47 -177.1(8) . . . . ?
C44 C25 C103 C3 -69.7(19) . . . . ?
C44 C25 C103 C3A -134(3) . . . . ?
C44 C77 C86 C76 0.5(18) . . . . ?
C45 C26 C64 C65 -176.9(7) . . . . ?
C45 C26 C63 C85 177.4(7) . . . . ?
C54 C53 C90 C91 -62.2(12) . . . . ?
C54 C55 C87 C88 1.4(14) . . . . ?
C52 C38 C34 C13 -3.4(12) . . . . ?
C52 C38 C34 C43 177.2(8) . . . . ?
C52 C40 C41 C102 -178.4(9) . . . . ?
C52 C40 C72 C13 -4.0(11) . . . . ?
C52 C40 C72 N39 177.4(7) . . . . ?
C57 C88 C87 C55 -0.7(17) . . . . ?
C53 C54 C56 C57 176.3(7) . . . . ?
C53 C54 C55 C87 -177.8(8) . . . . ?
C56 C54 C53 C35 68.4(9) . . . . ?
C56 C54 C53 C90 -58.2(10) . . . . ?
C56 C54 C55 C87 -0.5(12) . . . . ?
C56 C57 C88 C87 -0.8(17) . . . . ?
C55 C54 C53 C35 -114.4(8) . . . . ?
C55 C54 C53 C90 119.0(9) . . . . ?
C55 C54 C56 C57 -0.9(12) . . . . ?
C65 C84 C85 C63 1.2(15) . . . . ?
C58 C59 C60 C80 179.1(7) . . . . ?
C58 C59 C81 C83 179.4(9) . . . . ?
C68 C67 C66 C27 71.5(12) . . . . ?
C68 C67 C66 C96 -53.6(12) . . . . ?
C68 C67 C98 C99 -0.6(16) . . . . ?
C59 C58 C78 C79 -171.2(8) . . . . ?
C59 C60 C80 C61 2.1(14) . . . . ?
C59 C81 C83 C61 1.2(18) . . . . ?
C72 C13 N20 Pr2 -4.3(8) . . . . ?
C72 C13 N20 C32 177.8(6) . . . . ?
C72 C13 C34 C38 0.5(10) . . . . ?
C72 C13 C34 C43 180.0(6) . . . . ?
C72 N39 C42 C102 0.7(13) . . . . ?
C72 C40 C41 C102 0.6(14) . . . . ?
C72 C40 C52 C38 1.2(12) . . . . ?
C64 C26 C45 C15 -65.5(8) . . . . ?
C64 C26 C45 C62 169.1(7) . . . . ?
C64 C26 C63 C85 -0.5(11) . . . . ?
C64 C65 C84 C85 -0.6(15) . . . . ?
C63 C26 C45 C15 116.6(8) . . . . ?
C63 C26 C45 C62 -8.7(10) . . . . ?
C63 C26 C64 C65 1.1(12) . . . . ?
C67 C68 C101 C100 -0.1(19) . . . . ?
C67 C66 C96 C97 -156.3(10) . . . . ?
C67 C98 C99 C100 1(2) . . . . ?
C70 C30 C31 C82 -47.8(12) . . . . ?
C70 C30 C31 C92 127.1(9) . . . . ?
C70 C30 C29 O2 -107.3(7) . . . . ?
C70 C30 C29 O1 70.5(9) . . . . ?
C60 C59 C81 C83 0.5(14) . . . . ?
C66 C67 C98 C99 -176.3(10) . . . . ?
C81 C59 C60 C80 -2.1(12) . . . . ?
C78 C58 C59 C60 -45.0(10) . . . . ?
C78 C58 C59 C81 136.1(8) . . . . ?
C75 C76 C86 C77 1(2) . . . . ?
C73 C7 C46 C37 179.2(7) . . . . ?
C74 C44 C77 C86 -1.0(14) . . . . ?
C74 C75 C76 C86 -2(2) . . . . ?
C80 C61 C83 C81 -1(2) . . . . ?
C82 C31 C92 C93 -2.4(16) . . . . ?
C82 C95 C94 C93 4(3) . . . . ?
C77 C44 C74 C75 0.3(14) . . . . ?
C76 C75 C74 C44 1.1(19) . . . . ?
C84 C65 C64 C26 -0.6(14) . . . . ?
C103 C25 C44 C74 -19.2(12) . . . . ?
C103 C25 C44 C77 160.1(9) . . . . ?
C88 C57 C56 C54 1.7(15) . . . . ?
C83 C61 C80 C60 -0.4(19) . . . . ?
C98 C67 C66 C27 -113.0(10) . . . . ?
C98 C67 C66 C96 122.0(11) . . . . ?
C92 C31 C82 C95 3.1(18) . . . . ?
C92 C93 C94 C95 -3(3) . . . . ?
C99 C100 C101 C68 0(2) . . . . ?
C101 C68 C67 C66 176.0(9) . . . . ?
C101 C68 C67 C98 0.4(15) . . . . ?
C101 C100 C99 C98 0(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1413800'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;
_audit_creation_date             2015-09-01
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.08.17 svn.r3210 for OlexSys, GUI svn.r5083)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H82 N4 Nd2 O12'
_chemical_formula_sum            'C84 H82 N4 Nd2 O12'
_chemical_formula_weight         1628.01
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.8651(6)
_cell_length_b                   23.1584(10)
_cell_length_c                   13.4478(6)
_cell_angle_alpha                90
_cell_angle_beta                 109.4080(10)
_cell_angle_gamma                90
_cell_volume                     3778.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9787
_cell_measurement_temperature    295.0
_cell_measurement_theta_max      27.941
_cell_measurement_theta_min      3.090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7264
_exptl_absorpt_correction_T_max  0.7639
_exptl_absorpt_process_details   CrystalClear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            39805
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         3.089
_diffrn_ambient_temperature      295.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.915
_reflns_Friedel_fraction_full    0.960
_reflns_Friedel_fraction_max     0.959
_reflns_number_gt                12180
_reflns_number_total             13511
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.908
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 
;
 Flack x determined using 5311 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.018(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     936
_refine_ls_number_reflns         13511
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+4.8233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0634
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C3-C97 \\sim C97-C3A
 with sigma of 0.02
3. Rigid bond restraints
 C97
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3, C97, C3A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C90) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(H97C)=Sof(H97D)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(1)
 Sof(H97A)=Sof(H97B)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C40(H40), C35(H35), C33(H33), C47(H47), C45(H45), C88(H88)
6.b Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C49(H49A,H49B), C39(H39A,H39B), C94(H94A,H94B), C89(H89A,
 H89B), C97(H97A,H97B), C97(H97C,H97D)
6.c Aromatic/amide H refined with riding coordinates:
 C56(H56), C52(H52), C21(H21), C23(H23), C51(H51), C29(H29), C31(H31),
 C62(H62), C30(H30), C54(H54), C53(H53), C22(H22), C59(H59), C25(H25), C57(H57),
  C24(H24), C42(H42), C50(H50), C75(H75), C69(H69), C80(H80), C64(H64),
 C92(H92), C77(H77), C66(H66), C68(H68), C73(H73), C72(H72), C81(H81), C63(H63),
  C74(H74), C78(H78), C83(H83), C79(H79), C65(H65), C84(H84), C67(H67),
 C71(H71), C86(H86), C85(H85), C99(H99), C96(H96), C101(H101), C100(H100),
 C102(H102), C95(H95)
6.d Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C90(H90A,H90B,H90C), C76(H76A,H76B,H76C), C93(H93A,H93B,
 H93C), C82(H82A,H82B,H82C), C3(H3A,H3B,H3C), C3A(H3AA,H3AB,H3AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.90269(2) 0.49688(2) 0.12375(2) 0.02811(8) Uani 1 1 d . . . . .
Nd2 Nd 0.58705(2) 0.50296(2) -0.06858(2) 0.03135(9) Uani 1 1 d . . . . .
C1 C 1.1930(4) 0.5068(4) 0.1792(5) 0.0346(16) Uani 1 1 d . . . . .
O10 O 0.7670(3) 0.5412(2) -0.0497(4) 0.0343(11) Uani 1 1 d . . . . .
O7 O 0.7249(4) 0.4586(2) 0.1093(4) 0.0362(12) Uani 1 1 d . . . . .
O3 O 0.9653(4) 0.4025(2) 0.2227(4) 0.0444(12) Uani 1 1 d . . . . .
C5 C 0.3006(4) 0.5021(5) -0.1093(4) 0.0386(14) Uani 1 1 d . . . . .
O6 O 0.6269(4) 0.5723(2) 0.0708(5) 0.0461(15) Uani 1 1 d . . . . .
O1 O 0.8628(4) 0.4256(2) -0.0154(4) 0.0377(13) Uani 1 1 d . . . . .
O8 O 0.5487(4) 0.4398(2) 0.0668(4) 0.0433(13) Uani 1 1 d . . . . .
C9 C 1.3005(5) 0.4944(4) 0.1825(6) 0.0456(17) Uani 1 1 d . . . . .
O9 O 0.9415(4) 0.5594(2) -0.0173(4) 0.0428(12) Uani 1 1 d . . . . .
N1 N 1.1067(4) 0.4716(2) 0.1294(5) 0.0362(14) Uani 1 1 d . . . . .
O2 O 0.6826(4) 0.4196(2) -0.1067(4) 0.0390(12) Uani 1 1 d . . . . .
O5 O 0.8061(4) 0.5789(2) 0.1641(4) 0.0433(13) Uani 1 1 d . . . . .
C14 C 0.6455(6) 0.4331(3) 0.1260(6) 0.0324(18) Uani 1 1 d . . . . .
O4 O 0.9563(4) 0.4787(2) 0.3159(4) 0.0497(14) Uani 1 1 d . . . . .
O12 O 0.5279(5) 0.5943(3) -0.1753(5) 0.0577(15) Uani 1 1 d . . . . .
N4 N 0.3909(4) 0.5353(3) -0.0628(5) 0.0389(15) Uani 1 1 d . . . . .
C18 C 0.8427(6) 0.5654(3) -0.0744(6) 0.0334(18) Uani 1 1 d . . . . .
O11 O 0.5362(5) 0.5168(2) -0.2638(4) 0.0586(16) Uani 1 1 d . . . . .
C20 C 0.7793(6) 0.4007(3) -0.0770(6) 0.0343(16) Uani 1 1 d . . . . .
N3 N 0.4136(5) 0.4384(3) -0.1688(5) 0.0448(16) Uani 1 1 d . . . . .
N2 N 1.0666(5) 0.5684(3) 0.2266(5) 0.0403(15) Uani 1 1 d . . . . .
C40 C 0.8020(6) 0.3406(3) -0.1139(7) 0.0444(19) Uani 1 1 d . . . . .
H40 H 0.8260 0.3160 -0.0511 0.053 Uiso 1 1 calc R . . . .
C27 C 1.1713(6) 0.5578(3) 0.2285(6) 0.0372(17) Uani 1 1 d . . . . .
C37 C 0.8070(6) 0.5040(5) -0.2751(6) 0.066(2) Uani 1 1 d . . . . .
H37A H 0.8440 0.4818 -0.2132 0.099 Uiso 1 1 calc GR . . . .
H37B H 0.8227 0.4879 -0.3344 0.099 Uiso 1 1 calc GR . . . .
H37C H 0.7290 0.5029 -0.2883 0.099 Uiso 1 1 calc GR . . . .
C35 C 0.8133(6) 0.5986(3) -0.1763(6) 0.0457(19) Uani 1 1 d . . . . .
H35 H 0.7327 0.6015 -0.2033 0.055 Uiso 1 1 calc R . . . .
C48 C 0.6371(6) 0.4236(4) 0.3081(6) 0.0445(19) Uani 1 1 d . . . . .
C44 C 0.9826(6) 0.4272(4) 0.3098(6) 0.0404(18) Uani 1 1 d . . . . .
C60 C 0.3122(5) 0.4521(4) -0.1664(6) 0.0408(18) Uani 1 1 d . . . . .
C33 C 0.6893(7) 0.6604(3) 0.1571(7) 0.049(2) Uani 1 1 d . . . . .
H33 H 0.6107 0.6629 0.1486 0.059 Uiso 1 1 calc R . . . .
C56 C 0.1052(6) 0.4796(4) -0.1528(7) 0.063(3) Uani 1 1 d . . . . .
H56 H 0.0371 0.4874 -0.1456 0.076 Uiso 1 1 calc R . . . .
C52 C 0.3771(6) 0.5827(4) -0.0147(7) 0.050(2) Uani 1 1 d . . . . .
H52 H 0.4379 0.6065 0.0143 0.060 Uiso 1 1 calc R . . . .
C21 C 1.1262(6) 0.4251(3) 0.0833(7) 0.047(2) Uani 1 1 d . . . . .
H21 H 1.0675 0.4009 0.0493 0.057 Uiso 1 1 calc R . . . .
C36 C 0.8469(7) 0.5659(4) -0.2586(7) 0.057(2) Uani 1 1 d . . . . .
H36A H 0.8185 0.5863 -0.3252 0.068 Uiso 1 1 calc R . . . .
H36B H 0.9267 0.5661 -0.2378 0.068 Uiso 1 1 calc R . . . .
C23 C 1.3171(6) 0.4449(4) 0.1304(7) 0.056(2) Uani 1 1 d . . . . .
H23 H 1.3871 0.4361 0.1289 0.067 Uiso 1 1 calc R . . . .
C41 C 0.7022(6) 0.3122(3) -0.1904(7) 0.0444(19) Uani 1 1 d . . . . .
C38 C 0.8573(9) 0.6602(4) -0.1622(8) 0.058(3) Uani 1 1 d . . . . .
C47 C 0.6697(6) 0.3933(3) 0.2223(6) 0.0421(18) Uani 1 1 d . . . . .
H47 H 0.7497 0.3876 0.2499 0.051 Uiso 1 1 calc R . . . .
C51 C 0.6698(7) 0.4991(7) 0.4360(6) 0.078(2) Uani 1 1 d . . . . .
H51 H 0.7096 0.5318 0.4668 0.094 Uiso 1 1 calc R . . . .
C29 C 1.0489(7) 0.6142(3) 0.2763(7) 0.051(2) Uani 1 1 d . . . . .
H29 H 0.9775 0.6210 0.2757 0.062 Uiso 1 1 calc R . . . .
C49 C 0.6177(8) 0.3345(4) 0.1872(7) 0.061(2) Uani 1 1 d . . . . .
H49A H 0.6294 0.3103 0.2488 0.073 Uiso 1 1 calc R . . . .
H49B H 0.5388 0.3393 0.1537 0.073 Uiso 1 1 calc R . . . .
C31 C 1.2352(8) 0.6436(4) 0.3309(8) 0.064(3) Uani 1 1 d . . . . .
H31 H 1.2909 0.6695 0.3650 0.077 Uiso 1 1 calc R . . . .
C39 C 0.8973(8) 0.3439(5) -0.1558(10) 0.073(3) Uani 1 1 d . . . . .
H39A H 0.9572 0.3649 -0.1057 0.088 Uiso 1 1 calc R . . . .
H39B H 0.8742 0.3655 -0.2213 0.088 Uiso 1 1 calc R . . . .
C62 C 0.4229(7) 0.3943(4) -0.2244(7) 0.065(3) Uani 1 1 d . . . . .
H62 H 0.4925 0.3849 -0.2263 0.078 Uiso 1 1 calc R . . . .
C30 C 1.1309(8) 0.6529(4) 0.3297(7) 0.059(2) Uani 1 1 d . . . . .
H30 H 1.1144 0.6846 0.3640 0.070 Uiso 1 1 calc R . . . .
C54 C 0.1878(6) 0.5654(4) -0.0466(7) 0.056(2) Uani 1 1 d . . . . .
H54 H 0.1211 0.5750 -0.0380 0.067 Uiso 1 1 calc R . . . .
C26 C 1.2586(6) 0.5954(4) 0.2813(7) 0.052(2) Uani 1 1 d . . . . .
C53 C 0.2778(6) 0.5995(4) -0.0045(7) 0.054(2) Uani 1 1 d . . . . .
H53 H 0.2728 0.6334 0.0306 0.065 Uiso 1 1 calc R . . . .
C55 C 0.1961(5) 0.5165(3) -0.1023(6) 0.047(2) Uani 1 1 d . . . . .
C32 C 0.7106(6) 0.5984(3) 0.1306(6) 0.0393(18) Uani 1 1 d . . . . .
C58 C 0.2191(6) 0.4190(4) -0.2198(7) 0.052(2) Uani 1 1 d . . . . .
C22 C 1.2319(7) 0.4100(4) 0.0824(7) 0.053(2) Uani 1 1 d . . . . .
H22 H 1.2424 0.3763 0.0492 0.063 Uiso 1 1 calc R . . . .
C45 C 1.0394(7) 0.3937(4) 0.4117(7) 0.054(2) Uani 1 1 d . . . . .
H45 H 1.0689 0.4219 0.4684 0.065 Uiso 1 1 calc R . . . .
C59 C 0.2325(8) 0.3727(5) -0.2793(9) 0.073(3) Uani 1 1 d . . . . .
H59 H 0.1722 0.3505 -0.3173 0.088 Uiso 1 1 calc R . . . .
C34 C 0.7513(6) 0.6754(3) 0.2692(7) 0.049(2) Uani 1 1 d . . . . .
C25 C 1.3683(7) 0.5808(4) 0.2828(8) 0.065(3) Uani 1 1 d . . . . .
H25 H 1.4265 0.6053 0.3172 0.078 Uiso 1 1 calc R . . . .
C57 C 0.1148(7) 0.4348(5) -0.2095(7) 0.063(3) Uani 1 1 d . . . . .
H57 H 0.0527 0.4129 -0.2438 0.075 Uiso 1 1 calc R . . . .
C24 C 1.3884(6) 0.5337(4) 0.2366(8) 0.064(3) Uani 1 1 d . . . . .
H24 H 1.4600 0.5257 0.2391 0.077 Uiso 1 1 calc R . . . .
C42 C 0.6530(7) 0.3335(4) -0.2909(7) 0.059(2) Uani 1 1 d . . . . .
H42 H 0.6790 0.3674 -0.3114 0.071 Uiso 1 1 calc R . . . .
C50 C 0.6925(7) 0.4725(4) 0.3545(7) 0.060(2) Uani 1 1 d . . . . .
H50 H 0.7464 0.4879 0.3301 0.072 Uiso 1 1 calc R . . . .
C70 C 0.9513(7) 0.3588(4) 0.4373(7) 0.054(2) Uani 1 1 d . . . . .
C75 C 0.5553(7) 0.4026(4) 0.3434(7) 0.063(2) Uani 1 1 d . . . . .
H75 H 0.5151 0.3701 0.3124 0.076 Uiso 1 1 calc R . . . .
C69 C 0.9139(8) 0.3066(4) 0.3890(8) 0.067(3) Uani 1 1 d . . . . .
H69 H 0.9406 0.2918 0.3379 0.080 Uiso 1 1 calc R . . . .
C87 C 0.5052(6) 0.5674(4) -0.2607(7) 0.051(2) Uani 1 1 d . . . . .
C80 C 0.5649(9) 0.3044(6) -0.3616(9) 0.086(4) Uani 1 1 d . . . . .
H80 H 0.5340 0.3186 -0.4297 0.104 Uiso 1 1 calc R . . . .
C64 C 0.8973(11) 0.7227(6) 0.4031(12) 0.098(4) Uani 1 1 d . . . . .
H64 H 0.9597 0.7460 0.4211 0.118 Uiso 1 1 calc R . . . .
C92 C 0.2689(10) 0.6193(6) -0.3056(10) 0.087(4) Uani 1 1 d . . . . .
H92 H 0.3157 0.6425 -0.2532 0.105 Uiso 1 1 calc R . . . .
C77 C 0.6585(8) 0.2625(4) -0.1636(8) 0.070(3) Uani 1 1 d . . . . .
H77 H 0.6897 0.2471 -0.0964 0.084 Uiso 1 1 calc R . . . .
C91 C 0.3108(9) 0.5887(5) -0.3704(8) 0.071(3) Uani 1 1 d . . . . .
C66 C 0.7168(9) 0.6532(4) 0.3470(8) 0.078(3) Uani 1 1 d . . . . .
H66 H 0.6553 0.6292 0.3287 0.093 Uiso 1 1 calc R . . . .
C94 C 1.1347(7) 0.3566(5) 0.4061(8) 0.076(3) Uani 1 1 d . . . . .
H94A H 1.1603 0.3329 0.4691 0.091 Uiso 1 1 calc R . . . .
H94B H 1.1083 0.3309 0.3460 0.091 Uiso 1 1 calc R . . . .
C68 C 0.9080(9) 0.3795(5) 0.5109(8) 0.082(3) Uani 1 1 d . . . . .
H68 H 0.9335 0.4145 0.5443 0.099 Uiso 1 1 calc R . . . .
C73 C 0.5900(9) 0.4787(6) 0.4730(8) 0.089(4) Uani 1 1 d . . . . .
H73 H 0.5747 0.4970 0.5282 0.106 Uiso 1 1 calc R . . . .
C72 C 0.7932(11) 0.2992(7) 0.4911(13) 0.108(5) Uani 1 1 d . . . . .
H72 H 0.7395 0.2794 0.5098 0.129 Uiso 1 1 calc R . . . .
C81 C 0.3338(8) 0.3602(5) -0.2815(9) 0.084(3) Uani 1 1 d . . . . .
H81 H 0.3443 0.3291 -0.3209 0.100 Uiso 1 1 calc R . . . .
C63 C 0.8415(8) 0.7107(4) 0.3000(9) 0.075(3) Uani 1 1 d . . . . .
H63 H 0.8657 0.7272 0.2485 0.090 Uiso 1 1 calc R . . . .
C74 C 0.5334(8) 0.4306(6) 0.4260(8) 0.082(3) Uani 1 1 d . . . . .
H74 H 0.4786 0.4160 0.4499 0.098 Uiso 1 1 calc R . . . .
C78 C 0.5694(10) 0.2355(5) -0.2352(13) 0.099(4) Uani 1 1 d . . . . .
H78 H 0.5406 0.2024 -0.2150 0.119 Uiso 1 1 calc R . . . .
C90 C 0.5564(13) 0.6621(9) -0.4096(14) 0.179(8) Uani 1 1 d . U . . .
H90A H 0.6116 0.6349 -0.3717 0.268 Uiso 1 1 calc GR . . . .
H90B H 0.5864 0.7004 -0.3977 0.268 Uiso 1 1 calc GR . . . .
H90C H 0.5334 0.6535 -0.4836 0.268 Uiso 1 1 calc GR . . . .
C89 C 0.4611(10) 0.6583(6) -0.3727(11) 0.122(5) Uani 1 1 d . . . . .
H89A H 0.3988 0.6782 -0.4220 0.147 Uiso 1 1 calc R . . . .
H89B H 0.4786 0.6772 -0.3047 0.147 Uiso 1 1 calc R . . . .
C83 C 0.9633(10) 0.6729(5) -0.1469(12) 0.104(4) Uani 1 1 d . . . . .
H83 H 1.0128 0.6428 -0.1415 0.125 Uiso 1 1 calc R . . . .
C79 C 0.5231(10) 0.2561(6) -0.3340(12) 0.099(5) Uani 1 1 d . . . . .
H79 H 0.4635 0.2373 -0.3820 0.119 Uiso 1 1 calc R . . . .
C76 C 0.6638(10) 0.3045(5) 0.1117(10) 0.096(4) Uani 1 1 d . . . . .
H76A H 0.7428 0.3070 0.1377 0.143 Uiso 1 1 calc GR . . . .
H76B H 0.6362 0.3228 0.0438 0.143 Uiso 1 1 calc GR . . . .
H76C H 0.6420 0.2647 0.1053 0.143 Uiso 1 1 calc GR . . . .
C93 C 1.2305(9) 0.3909(6) 0.3966(12) 0.122(5) Uani 1 1 d . . . . .
H93A H 1.2567 0.4169 0.4553 0.183 Uiso 1 1 calc GR . . . .
H93B H 1.2072 0.4127 0.3321 0.183 Uiso 1 1 calc GR . . . .
H93C H 1.2888 0.3651 0.3962 0.183 Uiso 1 1 calc GR . . . .
C88 C 0.4300(8) 0.5959(5) -0.3625(8) 0.078(3) Uani 1 1 d . . . . .
H88 H 0.4402 0.5747 -0.4217 0.094 Uiso 1 1 calc R . . . .
C82 C 0.9395(10) 0.2848(6) -0.1755(13) 0.123(6) Uani 1 1 d . . . . .
H82A H 0.9330 0.2578 -0.1236 0.185 Uiso 1 1 calc GR . . . .
H82B H 1.0154 0.2879 -0.1707 0.185 Uiso 1 1 calc GR . . . .
H82C H 0.8966 0.2714 -0.2445 0.185 Uiso 1 1 calc GR . . . .
C65 C 0.8620(13) 0.7009(6) 0.4789(11) 0.100(4) Uani 1 1 d . . . . .
H65 H 0.8994 0.7098 0.5491 0.120 Uiso 1 1 calc R . . . .
C84 C 1.0015(13) 0.7290(6) -0.1391(13) 0.122(5) Uani 1 1 d . . . . .
H84 H 1.0761 0.7353 -0.1267 0.146 Uiso 1 1 calc R . . . .
C67 C 0.7717(12) 0.6656(7) 0.4538(10) 0.104(4) Uani 1 1 d . . . . .
H67 H 0.7473 0.6503 0.5061 0.125 Uiso 1 1 calc R . . . .
C71 C 0.8340(9) 0.2761(5) 0.4190(11) 0.089(4) Uani 1 1 d . . . . .
H71 H 0.8094 0.2402 0.3894 0.107 Uiso 1 1 calc R . . . .
C86 C 0.7875(12) 0.7062(5) -0.1722(10) 0.103(4) Uani 1 1 d . . . . .
H86 H 0.7129 0.7001 -0.1837 0.124 Uiso 1 1 calc R . . . .
C85 C 0.9379(16) 0.7727(6) -0.1482(12) 0.122(5) Uani 1 1 d . . . . .
H85 H 0.9657 0.8100 -0.1436 0.146 Uiso 1 1 calc R . . . .
C99 C 0.2386(13) 0.5548(6) -0.4479(9) 0.103(4) Uani 1 1 d . . . . .
H99 H 0.2641 0.5334 -0.4936 0.124 Uiso 1 1 calc R . . . .
C97 C 0.7074(12) 0.6986(5) 0.0737(10) 0.103(4) Uani 1 1 d D U . . .
H97A H 0.7862 0.7017 0.0881 0.124 Uiso 0.75(2) 1 calc R . P A 1
H97B H 0.6767 0.6791 0.0064 0.124 Uiso 0.75(2) 1 calc R . P A 1
H97C H 0.7425 0.7341 0.1062 0.124 Uiso 0.25(2) 1 calc R . P A 2
H97D H 0.7569 0.6793 0.0436 0.124 Uiso 0.25(2) 1 calc R . P A 2
C96 C 0.8297(11) 0.3504(8) 0.5356(11) 0.114(5) Uani 1 1 d . . . . .
H96 H 0.8003 0.3660 0.5842 0.136 Uiso 1 1 calc R . . . .
C101 C 0.0921(15) 0.5822(9) -0.3895(16) 0.143(8) Uani 1 1 d . . . . .
H101 H 0.0189 0.5786 -0.3934 0.172 Uiso 1 1 calc R . . . .
C100 C 0.1254(17) 0.5529(8) -0.4572(14) 0.142(7) Uani 1 1 d . . . . .
H100 H 0.0756 0.5314 -0.5103 0.170 Uiso 1 1 calc R . . . .
C102 C 0.1569(13) 0.6165(7) -0.3163(13) 0.118(5) Uani 1 1 d . . . . .
H102 H 0.1287 0.6383 -0.2730 0.141 Uiso 1 1 calc R . . . .
C95 C 0.8301(17) 0.7635(6) -0.1648(13) 0.134(6) Uani 1 1 d . . . . .
H95 H 0.7830 0.7948 -0.1715 0.161 Uiso 1 1 calc R . . . .
C3 C 0.662(2) 0.7571(7) 0.0621(17) 0.149(11) Uani 0.75(2) 1 d D U P A 1
H3A H 0.5863 0.7555 0.0587 0.224 Uiso 0.75(2) 1 calc GR . P A 1
H3B H 0.6664 0.7740 -0.0015 0.224 Uiso 0.75(2) 1 calc GR . P A 1
H3C H 0.7033 0.7801 0.1214 0.224 Uiso 0.75(2) 1 calc GR . P A 1
C3A C 0.605(3) 0.712(3) -0.010(3) 0.12(2) Uani 0.25(2) 1 d D U P A 2
H3AA H 0.5789 0.6788 -0.0528 0.182 Uiso 0.25(2) 1 calc GR . P A 2
H3AB H 0.6184 0.7429 -0.0529 0.182 Uiso 0.25(2) 1 calc GR . P A 2
H3AC H 0.5511 0.7248 0.0202 0.182 Uiso 0.25(2) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 Nd2 4.0273(4) . ?
Nd1 O10 2.615(5) . ?
Nd1 O7 2.401(4) . ?
Nd1 O3 2.546(5) . ?
Nd1 O1 2.419(5) . ?
Nd1 O9 2.563(5) . ?
Nd1 N1 2.665(5) . ?
Nd1 O5 2.427(4) . ?
Nd1 O4 2.479(5) . ?
Nd1 C18 2.974(7) . ?
Nd1 N2 2.676(6) . ?
Nd1 C44 2.865(8) . ?
Nd2 O10 2.412(4) . ?
Nd2 O7 2.666(5) . ?
Nd2 O6 2.391(5) . ?
Nd2 O8 2.510(5) . ?
Nd2 O2 2.433(4) . ?
Nd2 C14 2.953(8) . ?
Nd2 O12 2.528(6) . ?
Nd2 N4 2.658(5) . ?
Nd2 O11 2.507(5) . ?
Nd2 N3 2.652(6) . ?
Nd2 C87 2.864(8) . ?
C1 C9 1.398(8) . ?
C1 N1 1.361(9) . ?
C1 C27 1.426(11) . ?
O10 C18 1.260(8) . ?
O7 C14 1.262(8) . ?
O3 C44 1.256(9) . ?
C5 N4 1.360(10) . ?
C5 C60 1.425(12) . ?
C5 C55 1.419(8) . ?
O6 C32 1.263(9) . ?
O1 C20 1.257(8) . ?
O8 C14 1.244(8) . ?
C9 C23 1.397(13) . ?
C9 C24 1.446(12) . ?
O9 C18 1.256(9) . ?
N1 C21 1.308(9) . ?
O2 C20 1.252(8) . ?
O5 C32 1.245(8) . ?
C14 C47 1.535(10) . ?
O4 C44 1.250(9) . ?
O12 C87 1.252(10) . ?
N4 C52 1.315(10) . ?
C18 C35 1.506(10) . ?
O11 C87 1.244(10) . ?
C20 C40 1.538(10) . ?
N3 C60 1.353(9) . ?
N3 C62 1.296(10) . ?
N2 C27 1.361(9) . ?
N2 C29 1.313(9) . ?
C40 H40 0.9800 . ?
C40 C41 1.504(11) . ?
C40 C39 1.511(12) . ?
C27 C26 1.412(10) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C37 C36 1.516(13) . ?
C35 H35 0.9800 . ?
C35 C36 1.518(11) . ?
C35 C38 1.522(12) . ?
C48 C47 1.523(11) . ?
C48 C50 1.373(11) . ?
C48 C75 1.380(10) . ?
C44 C45 1.533(10) . ?
C60 C58 1.402(10) . ?
C33 H33 0.9800 . ?
C33 C32 1.527(10) . ?
C33 C34 1.494(11) . ?
C33 C97 1.505(14) . ?
C56 H56 0.9300 . ?
C56 C55 1.425(11) . ?
C56 C57 1.317(12) . ?
C52 H52 0.9300 . ?
C52 C53 1.385(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.407(10) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C23 H23 0.9300 . ?
C23 C22 1.342(12) . ?
C41 C42 1.380(12) . ?
C41 C77 1.379(11) . ?
C38 C83 1.343(14) . ?
C38 C86 1.371(14) . ?
C47 H47 0.9800 . ?
C47 C49 1.523(11) . ?
C51 H51 0.9300 . ?
C51 C50 1.371(12) . ?
C51 C73 1.364(13) . ?
C29 H29 0.9300 . ?
C29 C30 1.388(11) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C76 1.506(14) . ?
C31 H31 0.9300 . ?
C31 C30 1.354(12) . ?
C31 C26 1.383(13) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C82 1.528(14) . ?
C62 H62 0.9300 . ?
C62 C81 1.394(12) . ?
C30 H30 0.9300 . ?
C54 H54 0.9300 . ?
C54 C53 1.359(12) . ?
C54 C55 1.381(11) . ?
C26 C25 1.444(12) . ?
C53 H53 0.9300 . ?
C58 C59 1.382(13) . ?
C58 C57 1.441(12) . ?
C22 H22 0.9300 . ?
C45 H45 0.9800 . ?
C45 C70 1.521(11) . ?
C45 C94 1.519(12) . ?
C59 H59 0.9300 . ?
C59 C81 1.345(14) . ?
C34 C66 1.365(12) . ?
C34 C63 1.367(12) . ?
C25 H25 0.9300 . ?
C25 C24 1.323(12) . ?
C57 H57 0.9300 . ?
C24 H24 0.9300 . ?
C42 H42 0.9300 . ?
C42 C80 1.388(14) . ?
C50 H50 0.9300 . ?
C70 C69 1.382(13) . ?
C70 C68 1.374(13) . ?
C75 H75 0.9300 . ?
C75 C74 1.392(13) . ?
C69 H69 0.9300 . ?
C69 C71 1.412(14) . ?
C87 C88 1.539(12) . ?
C80 H80 0.9300 . ?
C80 C79 1.346(17) . ?
C64 H64 0.9300 . ?
C64 C63 1.361(16) . ?
C64 C65 1.345(19) . ?
C92 H92 0.9300 . ?
C92 C91 1.366(15) . ?
C92 C102 1.401(16) . ?
C77 H77 0.9300 . ?
C77 C78 1.378(15) . ?
C91 C88 1.511(14) . ?
C91 C99 1.387(15) . ?
C66 H66 0.9300 . ?
C66 C67 1.405(15) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 C93 1.508(13) . ?
C68 H68 0.9300 . ?
C68 C96 1.343(16) . ?
C73 H73 0.9300 . ?
C73 C74 1.367(14) . ?
C72 H72 0.9300 . ?
C72 C71 1.356(19) . ?
C72 C96 1.34(2) . ?
C81 H81 0.9300 . ?
C63 H63 0.9300 . ?
C74 H74 0.9300 . ?
C78 H78 0.9300 . ?
C78 C79 1.350(17) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C90 C89 1.471(18) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 C88 1.515(16) . ?
C83 H83 0.9300 . ?
C83 C84 1.380(15) . ?
C79 H79 0.9300 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C88 H88 0.9800 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C65 H65 0.9300 . ?
C65 C67 1.367(18) . ?
C84 H84 0.9300 . ?
C84 C85 1.281(18) . ?
C67 H67 0.9300 . ?
C71 H71 0.9300 . ?
C86 H86 0.9300 . ?
C86 C95 1.426(18) . ?
C85 H85 0.9300 . ?
C85 C95 1.35(2) . ?
C99 H99 0.9300 . ?
C99 C100 1.42(2) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 H97C 0.9700 . ?
C97 H97D 0.9700 . ?
C97 C3 1.464(17) . ?
C97 C3A 1.45(3) . ?
C96 H96 0.9300 . ?
C101 H101 0.9300 . ?
C101 C100 1.32(2) . ?
C101 C102 1.32(2) . ?
C100 H100 0.9300 . ?
C102 H102 0.9300 . ?
C95 H95 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?

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
O10 Nd1 Nd2 35.07(9) . . ?
O10 Nd1 N1 118.09(16) . . ?
O10 Nd1 C18 25.00(16) . . ?
O10 Nd1 N2 113.30(17) . . ?
O10 Nd1 C44 159.98(17) . . ?
O7 Nd1 Nd2 39.70(11) . . ?
O7 Nd1 O10 74.77(14) . . ?
O7 Nd1 O3 81.52(16) . . ?
O7 Nd1 O1 74.56(16) . . ?
O7 Nd1 O9 124.31(15) . . ?
O7 Nd1 N1 145.50(17) . . ?
O7 Nd1 O5 76.25(16) . . ?
O7 Nd1 O4 87.09(16) . . ?
O7 Nd1 C18 99.69(18) . . ?
O7 Nd1 N2 146.76(17) . . ?
O7 Nd1 C44 85.30(18) . . ?
O3 Nd1 Nd2 116.22(12) . . ?
O3 Nd1 O10 143.58(16) . . ?
O3 Nd1 O9 139.95(16) . . ?
O3 Nd1 N1 70.07(17) . . ?
O3 Nd1 C18 150.30(18) . . ?
O3 Nd1 N2 101.73(18) . . ?
O3 Nd1 C44 25.99(19) . . ?
O1 Nd1 Nd2 67.51(12) . . ?
O1 Nd1 O10 70.78(16) . . ?
O1 Nd1 O3 76.54(17) . . ?
O1 Nd1 O9 81.74(17) . . ?
O1 Nd1 N1 79.99(17) . . ?
O1 Nd1 O5 135.56(16) . . ?
O1 Nd1 O4 127.19(17) . . ?
O1 Nd1 C18 75.3(2) . . ?
O1 Nd1 N2 138.61(18) . . ?
O1 Nd1 C44 102.3(2) . . ?
O9 Nd1 Nd2 84.72(10) . . ?
O9 Nd1 O10 49.81(14) . . ?
O9 Nd1 N1 73.31(16) . . ?
O9 Nd1 C18 24.81(17) . . ?
O9 Nd1 N2 73.69(17) . . ?
O9 Nd1 C44 149.59(17) . . ?
N1 Nd1 Nd2 143.05(13) . . ?
N1 Nd1 C18 95.88(19) . . ?
N1 Nd1 N2 61.43(18) . . ?
N1 Nd1 C44 77.73(19) . . ?
O5 Nd1 Nd2 68.56(11) . . ?
O5 Nd1 O10 69.67(16) . . ?
O5 Nd1 O3 130.64(17) . . ?
O5 Nd1 O9 87.93(17) . . ?
O5 Nd1 N1 137.53(17) . . ?
O5 Nd1 O4 83.43(17) . . ?
O5 Nd1 C18 77.50(19) . . ?
O5 Nd1 N2 76.96(17) . . ?
O5 Nd1 C44 107.9(2) . . ?
O4 Nd1 Nd2 123.19(12) . . ?
O4 Nd1 O10 150.30(15) . . ?
O4 Nd1 O3 51.66(16) . . ?
O4 Nd1 O9 144.28(16) . . ?
O4 Nd1 N1 90.15(18) . . ?
O4 Nd1 C18 157.51(19) . . ?
O4 Nd1 N2 70.60(18) . . ?
O4 Nd1 C44 25.76(19) . . ?
C18 Nd1 Nd2 60.00(14) . . ?
N2 Nd1 Nd2 139.76(13) . . ?
N2 Nd1 C18 93.3(2) . . ?
N2 Nd1 C44 84.5(2) . . ?
C44 Nd1 Nd2 124.96(14) . . ?
C44 Nd1 C18 173.5(2) . . ?
O10 Nd2 Nd1 38.53(11) . . ?
O10 Nd2 O7 73.65(14) . . ?
O10 Nd2 O8 123.45(15) . . ?
O10 Nd2 O2 77.25(16) . . ?
O10 Nd2 C14 98.93(18) . . ?
O10 Nd2 O12 81.34(17) . . ?
O10 Nd2 N4 141.30(18) . . ?
O10 Nd2 O11 88.30(17) . . ?
O10 Nd2 N3 151.25(18) . . ?
O10 Nd2 C87 87.5(2) . . ?
O7 Nd2 Nd1 35.12(9) . . ?
O7 Nd2 C14 25.30(16) . . ?
O7 Nd2 C87 161.12(18) . . ?
O6 Nd2 Nd1 67.18(13) . . ?
O6 Nd2 O10 73.90(17) . . ?
O6 Nd2 O7 69.49(17) . . ?
O6 Nd2 O8 82.25(19) . . ?
O6 Nd2 O2 134.93(17) . . ?
O6 Nd2 C14 75.4(2) . . ?
O6 Nd2 O12 80.1(2) . . ?
O6 Nd2 N4 75.29(18) . . ?
O6 Nd2 O11 130.47(19) . . ?
O6 Nd2 N3 134.58(19) . . ?
O6 Nd2 C87 106.0(3) . . ?
O8 Nd2 Nd1 85.00(11) . . ?
O8 Nd2 O7 49.93(14) . . ?
O8 Nd2 C14 24.66(17) . . ?
O8 Nd2 O12 143.66(17) . . ?
O8 Nd2 N4 74.10(17) . . ?
O8 Nd2 N3 72.83(18) . . ?
O8 Nd2 C87 148.91(19) . . ?
O2 Nd2 Nd1 68.61(11) . . ?
O2 Nd2 O7 69.59(15) . . ?
O2 Nd2 O8 85.69(17) . . ?
O2 Nd2 C14 75.77(19) . . ?
O2 Nd2 O12 128.50(18) . . ?
O2 Nd2 N4 141.34(17) . . ?
O2 Nd2 O11 81.66(18) . . ?
O2 Nd2 N3 81.05(18) . . ?
O2 Nd2 C87 106.5(2) . . ?
C14 Nd2 Nd1 60.42(14) . . ?
O12 Nd2 Nd1 116.29(14) . . ?
O12 Nd2 O7 144.82(18) . . ?
O12 Nd2 C14 154.4(2) . . ?
O12 Nd2 N4 70.78(18) . . ?
O12 Nd2 N3 98.0(2) . . ?
O12 Nd2 C87 25.9(2) . . ?
N4 Nd2 Nd1 139.07(14) . . ?
N4 Nd2 O7 115.93(16) . . ?
N4 Nd2 C14 95.36(19) . . ?
N4 Nd2 C87 79.1(2) . . ?
O11 Nd2 Nd1 122.24(13) . . ?
O11 Nd2 O7 148.61(16) . . ?
O11 Nd2 O8 142.07(17) . . ?
O11 Nd2 C14 154.0(2) . . ?
O11 Nd2 O12 51.24(19) . . ?
O11 Nd2 N4 94.29(19) . . ?
O11 Nd2 N3 69.95(19) . . ?
O11 Nd2 C87 25.7(2) . . ?
N3 Nd2 Nd1 143.65(14) . . ?
N3 Nd2 O7 115.80(18) . . ?
N3 Nd2 C14 93.7(2) . . ?
N3 Nd2 N4 61.77(19) . . ?
N3 Nd2 C87 80.8(2) . . ?
C87 Nd2 Nd1 125.99(16) . . ?
C87 Nd2 C14 173.6(2) . . ?
C9 C1 C27 120.1(7) . . ?
N1 C1 C9 121.8(8) . . ?
N1 C1 C27 118.1(5) . . ?
Nd2 O10 Nd1 106.39(16) . . ?
C18 O10 Nd1 93.7(4) . . ?
C18 O10 Nd2 159.2(5) . . ?
Nd1 O7 Nd2 105.17(16) . . ?
C14 O7 Nd1 164.6(5) . . ?
C14 O7 Nd2 90.2(4) . . ?
C44 O3 Nd1 91.3(5) . . ?
N4 C5 C60 118.8(5) . . ?
N4 C5 C55 121.4(8) . . ?
C55 C5 C60 119.9(7) . . ?
C32 O6 Nd2 137.4(5) . . ?
C20 O1 Nd1 137.6(4) . . ?
C14 O8 Nd2 98.0(4) . . ?
C1 C9 C24 119.0(9) . . ?
C23 C9 C1 118.0(7) . . ?
C23 C9 C24 123.0(7) . . ?
C18 O9 Nd1 96.3(4) . . ?
C1 N1 Nd1 121.1(4) . . ?
C21 N1 Nd1 120.7(5) . . ?
C21 N1 C1 118.2(6) . . ?
C20 O2 Nd2 136.7(4) . . ?
C32 O5 Nd1 136.1(5) . . ?
O7 C14 Nd2 64.5(4) . . ?
O7 C14 C47 118.7(7) . . ?
O8 C14 Nd2 57.3(4) . . ?
O8 C14 O7 121.7(7) . . ?
O8 C14 C47 119.5(6) . . ?
C47 C14 Nd2 175.7(5) . . ?
C44 O4 Nd1 94.7(5) . . ?
C87 O12 Nd2 92.2(5) . . ?
C5 N4 Nd2 120.1(5) . . ?
C52 N4 Nd2 122.3(5) . . ?
C52 N4 C5 117.6(6) . . ?
O10 C18 Nd1 61.3(4) . . ?
O10 C18 C35 118.9(7) . . ?
O9 C18 Nd1 58.9(4) . . ?
O9 C18 O10 120.2(7) . . ?
O9 C18 C35 120.7(6) . . ?
C35 C18 Nd1 178.4(5) . . ?
C87 O11 Nd2 93.4(5) . . ?
O1 C20 C40 114.6(6) . . ?
O2 C20 O1 126.2(6) . . ?
O2 C20 C40 119.2(6) . . ?
C60 N3 Nd2 120.7(5) . . ?
C62 N3 Nd2 121.0(5) . . ?
C62 N3 C60 118.2(7) . . ?
C27 N2 Nd1 120.2(5) . . ?
C29 N2 Nd1 121.5(5) . . ?
C29 N2 C27 118.3(6) . . ?
C20 C40 H40 106.7 . . ?
C41 C40 C20 114.0(6) . . ?
C41 C40 H40 106.7 . . ?
C41 C40 C39 112.4(7) . . ?
C39 C40 C20 109.8(6) . . ?
C39 C40 H40 106.7 . . ?
N2 C27 C1 119.1(6) . . ?
N2 C27 C26 121.1(7) . . ?
C26 C27 C1 119.9(7) . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
C18 C35 H35 106.7 . . ?
C18 C35 C36 111.2(7) . . ?
C18 C35 C38 113.3(7) . . ?
C36 C35 H35 106.7 . . ?
C36 C35 C38 111.9(7) . . ?
C38 C35 H35 106.7 . . ?
C50 C48 C47 119.4(7) . . ?
C50 C48 C75 118.3(8) . . ?
C75 C48 C47 122.2(8) . . ?
O3 C44 Nd1 62.7(4) . . ?
O3 C44 C45 119.1(8) . . ?
O4 C44 Nd1 59.6(4) . . ?
O4 C44 O3 121.9(7) . . ?
O4 C44 C45 119.0(7) . . ?
C45 C44 Nd1 172.8(5) . . ?
N3 C60 C5 118.5(6) . . ?
N3 C60 C58 121.7(8) . . ?
C58 C60 C5 119.7(7) . . ?
C32 C33 H33 106.7 . . ?
C34 C33 H33 106.7 . . ?
C34 C33 C32 112.1(6) . . ?
C34 C33 C97 116.9(8) . . ?
C97 C33 H33 106.7 . . ?
C97 C33 C32 107.1(8) . . ?
C55 C56 H56 119.1 . . ?
C57 C56 H56 119.1 . . ?
C57 C56 C55 121.8(7) . . ?
N4 C52 H52 117.9 . . ?
N4 C52 C53 124.3(8) . . ?
C53 C52 H52 117.9 . . ?
N1 C21 H21 118.4 . . ?
N1 C21 C22 123.2(8) . . ?
C22 C21 H21 118.4 . . ?
C37 C36 C35 114.5(7) . . ?
C37 C36 H36A 108.6 . . ?
C37 C36 H36B 108.6 . . ?
C35 C36 H36A 108.6 . . ?
C35 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
C9 C23 H23 120.1 . . ?
C22 C23 C9 119.8(7) . . ?
C22 C23 H23 120.1 . . ?
C42 C41 C40 121.5(7) . . ?
C77 C41 C40 121.0(8) . . ?
C77 C41 C42 117.4(8) . . ?
C83 C38 C35 122.8(9) . . ?
C83 C38 C86 116.3(11) . . ?
C86 C38 C35 120.7(10) . . ?
C14 C47 H47 107.1 . . ?
C48 C47 C14 109.5(6) . . ?
C48 C47 H47 107.1 . . ?
C49 C47 C14 109.3(7) . . ?
C49 C47 C48 116.3(7) . . ?
C49 C47 H47 107.1 . . ?
C50 C51 H51 119.3 . . ?
C73 C51 H51 119.3 . . ?
C73 C51 C50 121.5(12) . . ?
N2 C29 H29 118.2 . . ?
N2 C29 C30 123.6(8) . . ?
C30 C29 H29 118.2 . . ?
C47 C49 H49A 109.0 . . ?
C47 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
C76 C49 C47 113.0(8) . . ?
C76 C49 H49A 109.0 . . ?
C76 C49 H49B 109.0 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C26 119.7(8) . . ?
C26 C31 H31 120.1 . . ?
C40 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C40 C39 C82 113.5(9) . . ?
H39A C39 H39B 107.7 . . ?
C82 C39 H39A 108.9 . . ?
C82 C39 H39B 108.9 . . ?
N3 C62 H62 118.4 . . ?
N3 C62 C81 123.2(9) . . ?
C81 C62 H62 118.4 . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 118.9(8) . . ?
C31 C30 H30 120.5 . . ?
C53 C54 H54 120.2 . . ?
C53 C54 C55 119.6(7) . . ?
C55 C54 H54 120.2 . . ?
C27 C26 C25 118.2(8) . . ?
C31 C26 C27 118.4(8) . . ?
C31 C26 C25 123.4(8) . . ?
C52 C53 H53 120.6 . . ?
C54 C53 C52 118.7(8) . . ?
C54 C53 H53 120.6 . . ?
C5 C55 C56 118.3(8) . . ?
C54 C55 C5 118.3(7) . . ?
C54 C55 C56 123.5(7) . . ?
O6 C32 C33 114.7(6) . . ?
O5 C32 O6 126.0(7) . . ?
O5 C32 C33 119.3(7) . . ?
C60 C58 C57 118.4(8) . . ?
C59 C58 C60 118.1(8) . . ?
C59 C58 C57 123.5(8) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 118.9(8) . . ?
C23 C22 H22 120.5 . . ?
C44 C45 H45 107.7 . . ?
C70 C45 C44 107.6(6) . . ?
C70 C45 H45 107.7 . . ?
C94 C45 C44 113.3(7) . . ?
C94 C45 H45 107.7 . . ?
C94 C45 C70 112.7(7) . . ?
C58 C59 H59 120.4 . . ?
C81 C59 C58 119.2(9) . . ?
C81 C59 H59 120.4 . . ?
C66 C34 C33 119.0(8) . . ?
C66 C34 C63 117.0(9) . . ?
C63 C34 C33 124.0(9) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 C26 121.9(8) . . ?
C24 C25 H25 119.0 . . ?
C56 C57 C58 121.7(8) . . ?
C56 C57 H57 119.1 . . ?
C58 C57 H57 119.1 . . ?
C9 C24 H24 119.5 . . ?
C25 C24 C9 120.9(8) . . ?
C25 C24 H24 119.5 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C80 120.1(10) . . ?
C80 C42 H42 120.0 . . ?
C48 C50 H50 119.4 . . ?
C51 C50 C48 121.1(9) . . ?
C51 C50 H50 119.4 . . ?
C69 C70 C45 121.9(9) . . ?
C68 C70 C45 119.2(9) . . ?
C68 C70 C69 118.9(9) . . ?
C48 C75 H75 120.3 . . ?
C48 C75 C74 119.4(9) . . ?
C74 C75 H75 120.3 . . ?
C70 C69 H69 120.8 . . ?
C70 C69 C71 118.5(10) . . ?
C71 C69 H69 120.8 . . ?
O12 C87 Nd2 61.9(4) . . ?
O12 C87 C88 119.3(9) . . ?
O11 C87 Nd2 60.9(4) . . ?
O11 C87 O12 121.4(8) . . ?
O11 C87 C88 119.2(9) . . ?
C88 C87 Nd2 163.9(6) . . ?
C42 C80 H80 119.2 . . ?
C79 C80 C42 121.7(12) . . ?
C79 C80 H80 119.2 . . ?
C63 C64 H64 120.1 . . ?
C65 C64 H64 120.1 . . ?
C65 C64 C63 119.9(13) . . ?
C91 C92 H92 119.3 . . ?
C91 C92 C102 121.4(14) . . ?
C102 C92 H92 119.3 . . ?
C41 C77 H77 119.6 . . ?
C78 C77 C41 120.9(11) . . ?
C78 C77 H77 119.6 . . ?
C92 C91 C88 120.3(11) . . ?
C92 C91 C99 117.8(12) . . ?
C99 C91 C88 121.8(11) . . ?
C34 C66 H66 119.2 . . ?
C34 C66 C67 121.7(11) . . ?
C67 C66 H66 119.2 . . ?
C45 C94 H94A 108.8 . . ?
C45 C94 H94B 108.8 . . ?
H94A C94 H94B 107.7 . . ?
C93 C94 C45 113.8(9) . . ?
C93 C94 H94A 108.8 . . ?
C93 C94 H94B 108.8 . . ?
C70 C68 H68 119.3 . . ?
C96 C68 C70 121.4(12) . . ?
C96 C68 H68 119.3 . . ?
C51 C73 H73 121.2 . . ?
C51 C73 C74 117.6(10) . . ?
C74 C73 H73 121.2 . . ?
C71 C72 H72 119.8 . . ?
C96 C72 H72 119.8 . . ?
C96 C72 C71 120.4(12) . . ?
C62 C81 H81 120.3 . . ?
C59 C81 C62 119.4(10) . . ?
C59 C81 H81 120.3 . . ?
C34 C63 H63 118.7 . . ?
C64 C63 C34 122.5(12) . . ?
C64 C63 H63 118.7 . . ?
C75 C74 H74 119.0 . . ?
C73 C74 C75 122.0(9) . . ?
C73 C74 H74 119.0 . . ?
C77 C78 H78 119.4 . . ?
C79 C78 C77 121.3(11) . . ?
C79 C78 H78 119.4 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
C90 C89 H89A 109.4 . . ?
C90 C89 H89B 109.4 . . ?
C90 C89 C88 111.2(14) . . ?
H89A C89 H89B 108.0 . . ?
C88 C89 H89A 109.4 . . ?
C88 C89 H89B 109.4 . . ?
C38 C83 H83 118.8 . . ?
C38 C83 C84 122.4(12) . . ?
C84 C83 H83 118.8 . . ?
C80 C79 C78 118.6(11) . . ?
C80 C79 H79 120.7 . . ?
C78 C79 H79 120.7 . . ?
C49 C76 H76A 109.5 . . ?
C49 C76 H76B 109.5 . . ?
C49 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C94 C93 H93A 109.5 . . ?
C94 C93 H93B 109.5 . . ?
C94 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C87 C88 H88 107.1 . . ?
C91 C88 C87 109.7(7) . . ?
C91 C88 C89 113.0(9) . . ?
C91 C88 H88 107.1 . . ?
C89 C88 C87 112.5(10) . . ?
C89 C88 H88 107.1 . . ?
C39 C82 H82A 109.5 . . ?
C39 C82 H82B 109.5 . . ?
C39 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C64 C65 H65 119.6 . . ?
C64 C65 C67 120.8(13) . . ?
C67 C65 H65 119.6 . . ?
C83 C84 H84 118.8 . . ?
C85 C84 C83 122.5(15) . . ?
C85 C84 H84 118.8 . . ?
C66 C67 H67 120.9 . . ?
C65 C67 C66 118.2(13) . . ?
C65 C67 H67 120.9 . . ?
C69 C71 H71 120.0 . . ?
C72 C71 C69 119.9(12) . . ?
C72 C71 H71 120.0 . . ?
C38 C86 H86 120.3 . . ?
C38 C86 C95 119.4(13) . . ?
C95 C86 H86 120.3 . . ?
C84 C85 H85 120.7 . . ?
C84 C85 C95 118.7(14) . . ?
C95 C85 H85 120.7 . . ?
C91 C99 H99 120.2 . . ?
C91 C99 C100 119.6(14) . . ?
C100 C99 H99 120.2 . . ?
C33 C97 H97A 107.8 . . ?
C33 C97 H97B 107.8 . . ?
C33 C97 H97C 109.1 . . ?
C33 C97 H97D 109.1 . . ?
H97A C97 H97B 107.2 . . ?
H97C C97 H97D 107.8 . . ?
C3 C97 C33 117.9(14) . . ?
C3 C97 H97A 107.8 . . ?
C3 C97 H97B 107.8 . . ?
C3A C97 C33 113(2) . . ?
C3A C97 H97C 109.1 . . ?
C3A C97 H97D 109.1 . . ?
C68 C96 H96 119.5 . . ?
C72 C96 C68 120.9(14) . . ?
C72 C96 H96 119.5 . . ?
C100 C101 H101 118.1 . . ?
C100 C101 C102 124(2) . . ?
C102 C101 H101 118.1 . . ?
C99 C100 H100 120.6 . . ?
C101 C100 C99 118.9(18) . . ?
C101 C100 H100 120.6 . . ?
C92 C102 H102 120.8 . . ?
C101 C102 C92 118.4(16) . . ?
C101 C102 H102 120.8 . . ?
C86 C95 H95 119.7 . . ?
C85 C95 C86 120.7(14) . . ?
C85 C95 H95 119.7 . . ?
C97 C3 H3A 109.5 . . ?
C97 C3 H3B 109.5 . . ?
C97 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C97 C3A H3AA 109.5 . . ?
C97 C3A H3AB 109.5 . . ?
C97 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1 O10 C18 O9 1.5(7) . . . . ?
Nd1 O10 C18 C35 178.2(6) . . . . ?
Nd1 O7 C14 Nd2 174.4(18) . . . . ?
Nd1 O7 C14 O8 170.8(13) . . . . ?
Nd1 O7 C14 C47 -9(2) . . . . ?
Nd1 O3 C44 O4 6.8(7) . . . . ?
Nd1 O3 C44 C45 -172.1(6) . . . . ?
Nd1 O1 C20 O2 24.9(12) . . . . ?
Nd1 O1 C20 C40 -152.9(5) . . . . ?
Nd1 O9 C18 O10 -1.6(8) . . . . ?
Nd1 O9 C18 C35 -178.2(6) . . . . ?
Nd1 N1 C21 C22 179.2(6) . . . . ?
Nd1 O5 C32 O6 12.7(13) . . . . ?
Nd1 O5 C32 C33 -163.7(5) . . . . ?
Nd1 O4 C44 O3 -7.0(8) . . . . ?
Nd1 O4 C44 C45 171.8(6) . . . . ?
Nd1 N2 C27 C1 -2.8(8) . . . . ?
Nd1 N2 C27 C26 179.2(5) . . . . ?
Nd1 N2 C29 C30 -179.2(6) . . . . ?
Nd2 O10 C18 Nd1 -164.4(13) . . . . ?
Nd2 O10 C18 O9 -162.9(9) . . . . ?
Nd2 O10 C18 C35 13.8(17) . . . . ?
Nd2 O7 C14 O8 -3.7(7) . . . . ?
Nd2 O7 C14 C47 176.8(6) . . . . ?
Nd2 O6 C32 O5 -32.4(13) . . . . ?
Nd2 O6 C32 C33 144.2(6) . . . . ?
Nd2 O8 C14 O7 3.9(8) . . . . ?
Nd2 O8 C14 C47 -176.5(6) . . . . ?
Nd2 O2 C20 O1 -4.5(12) . . . . ?
Nd2 O2 C20 C40 173.1(5) . . . . ?
Nd2 O12 C87 O11 -13.7(8) . . . . ?
Nd2 O12 C87 C88 161.7(7) . . . . ?
Nd2 N4 C52 C53 -176.1(6) . . . . ?
Nd2 O11 C87 O12 13.8(8) . . . . ?
Nd2 O11 C87 C88 -161.6(7) . . . . ?
Nd2 N3 C60 C5 0.3(9) . . . . ?
Nd2 N3 C60 C58 179.2(6) . . . . ?
Nd2 N3 C62 C81 -177.7(8) . . . . ?
Nd2 C87 C88 C91 8(3) . . . . ?
Nd2 C87 C88 C89 135(2) . . . . ?
C1 C9 C23 C22 -2.3(11) . . . . ?
C1 C9 C24 C25 0.1(13) . . . . ?
C1 N1 C21 C22 -0.2(11) . . . . ?
C1 C27 C26 C31 -178.1(7) . . . . ?
C1 C27 C26 C25 0.4(11) . . . . ?
O10 C18 C35 C36 -106.3(8) . . . . ?
O10 C18 C35 C38 126.6(8) . . . . ?
O7 C14 C47 C48 104.1(7) . . . . ?
O7 C14 C47 C49 -127.4(7) . . . . ?
O3 C44 C45 C70 -83.7(9) . . . . ?
O3 C44 C45 C94 41.6(11) . . . . ?
C5 N4 C52 C53 2.9(12) . . . . ?
C5 C60 C58 C59 176.3(8) . . . . ?
C5 C60 C58 C57 -3.8(11) . . . . ?
O1 C20 C40 C41 -178.0(7) . . . . ?
O1 C20 C40 C39 -50.9(10) . . . . ?
O8 C14 C47 C48 -75.4(9) . . . . ?
O8 C14 C47 C49 53.0(9) . . . . ?
C9 C1 N1 Nd1 -179.7(5) . . . . ?
C9 C1 N1 C21 -0.3(10) . . . . ?
C9 C1 C27 N2 -178.5(6) . . . . ?
C9 C1 C27 C26 -0.5(10) . . . . ?
C9 C23 C22 C21 1.8(12) . . . . ?
O9 C18 C35 C36 70.3(10) . . . . ?
O9 C18 C35 C38 -56.7(10) . . . . ?
N1 C1 C9 C23 1.5(10) . . . . ?
N1 C1 C9 C24 179.9(7) . . . . ?
N1 C1 C27 N2 1.9(10) . . . . ?
N1 C1 C27 C26 179.8(6) . . . . ?
N1 C21 C22 C23 -0.6(13) . . . . ?
O2 C20 C40 C41 4.1(10) . . . . ?
O2 C20 C40 C39 131.2(8) . . . . ?
C14 C47 C49 C76 62.1(10) . . . . ?
O4 C44 C45 C70 97.4(9) . . . . ?
O4 C44 C45 C94 -137.3(8) . . . . ?
O12 C87 C88 C91 -81.4(11) . . . . ?
O12 C87 C88 C89 45.3(12) . . . . ?
N4 C5 C60 N3 2.5(11) . . . . ?
N4 C5 C60 C58 -176.5(7) . . . . ?
N4 C5 C55 C56 -179.9(7) . . . . ?
N4 C5 C55 C54 -0.1(11) . . . . ?
N4 C52 C53 C54 -0.2(13) . . . . ?
C18 C35 C36 C37 51.3(9) . . . . ?
C18 C35 C38 C83 76.8(13) . . . . ?
C18 C35 C38 C86 -108.0(11) . . . . ?
O11 C87 C88 C91 94.1(10) . . . . ?
O11 C87 C88 C89 -139.2(10) . . . . ?
C20 C40 C41 C42 67.8(10) . . . . ?
C20 C40 C41 C77 -114.4(8) . . . . ?
C20 C40 C39 C82 169.4(10) . . . . ?
N3 C60 C58 C59 -2.6(12) . . . . ?
N3 C60 C58 C57 177.2(7) . . . . ?
N3 C62 C81 C59 -0.5(18) . . . . ?
N2 C27 C26 C31 -0.2(12) . . . . ?
N2 C27 C26 C25 178.4(7) . . . . ?
N2 C29 C30 C31 0.2(14) . . . . ?
C40 C41 C42 C80 176.3(8) . . . . ?
C40 C41 C77 C78 -177.7(8) . . . . ?
C27 C1 C9 C23 -178.1(7) . . . . ?
C27 C1 C9 C24 0.3(10) . . . . ?
C27 C1 N1 Nd1 0.0(8) . . . . ?
C27 C1 N1 C21 179.3(7) . . . . ?
C27 N2 C29 C30 0.9(12) . . . . ?
C27 C26 C25 C24 -0.1(13) . . . . ?
C35 C38 C83 C84 176.9(12) . . . . ?
C35 C38 C86 C95 -176.3(11) . . . . ?
C48 C47 C49 C76 -173.3(8) . . . . ?
C48 C75 C74 C73 0.6(15) . . . . ?
C44 C45 C70 C69 81.2(10) . . . . ?
C44 C45 C70 C68 -99.1(9) . . . . ?
C44 C45 C94 C93 66.0(12) . . . . ?
C60 C5 N4 Nd2 -4.0(9) . . . . ?
C60 C5 N4 C52 176.9(7) . . . . ?
C60 C5 C55 C56 0.4(11) . . . . ?
C60 C5 C55 C54 -179.8(7) . . . . ?
C60 N3 C62 C81 -0.2(15) . . . . ?
C60 C58 C59 C81 1.8(15) . . . . ?
C60 C58 C57 C56 0.9(13) . . . . ?
C33 C34 C66 C67 180.0(9) . . . . ?
C33 C34 C63 C64 -178.9(10) . . . . ?
C36 C35 C38 C83 -49.9(14) . . . . ?
C36 C35 C38 C86 125.4(11) . . . . ?
C23 C9 C24 C25 178.3(8) . . . . ?
C41 C40 C39 C82 -62.6(13) . . . . ?
C41 C42 C80 C79 1.8(16) . . . . ?
C41 C77 C78 C79 1.0(16) . . . . ?
C38 C35 C36 C37 179.1(7) . . . . ?
C38 C83 C84 C85 -2(3) . . . . ?
C38 C86 C95 C85 0(2) . . . . ?
C47 C48 C50 C51 -176.3(8) . . . . ?
C47 C48 C75 C74 176.6(8) . . . . ?
C51 C73 C74 C75 0.1(16) . . . . ?
C29 N2 C27 C1 177.0(7) . . . . ?
C29 N2 C27 C26 -0.9(11) . . . . ?
C31 C26 C25 C24 178.3(9) . . . . ?
C39 C40 C41 C42 -57.9(10) . . . . ?
C39 C40 C41 C77 119.8(9) . . . . ?
C62 N3 C60 C5 -177.2(8) . . . . ?
C62 N3 C60 C58 1.7(12) . . . . ?
C30 C31 C26 C27 1.3(13) . . . . ?
C30 C31 C26 C25 -177.1(9) . . . . ?
C26 C31 C30 C29 -1.3(14) . . . . ?
C26 C25 C24 C9 -0.1(14) . . . . ?
C53 C54 C55 C5 2.9(11) . . . . ?
C53 C54 C55 C56 -177.3(8) . . . . ?
C55 C5 N4 Nd2 176.3(5) . . . . ?
C55 C5 N4 C52 -2.7(11) . . . . ?
C55 C5 C60 N3 -177.9(7) . . . . ?
C55 C5 C60 C58 3.2(11) . . . . ?
C55 C56 C57 C58 2.9(14) . . . . ?
C55 C54 C53 C52 -2.8(12) . . . . ?
C32 C33 C34 C66 -73.6(10) . . . . ?
C32 C33 C34 C63 106.9(9) . . . . ?
C32 C33 C97 C3 162.4(14) . . . . ?
C32 C33 C97 C3A 97(3) . . . . ?
C58 C59 C81 C62 -0.4(18) . . . . ?
C45 C70 C69 C71 178.4(8) . . . . ?
C45 C70 C68 C96 179.6(10) . . . . ?
C59 C58 C57 C56 -179.3(10) . . . . ?
C34 C33 C32 O6 140.9(8) . . . . ?
C34 C33 C32 O5 -42.3(10) . . . . ?
C34 C33 C97 C3 -70.9(17) . . . . ?
C34 C33 C97 C3A -137(3) . . . . ?
C34 C66 C67 C65 -0.2(18) . . . . ?
C57 C56 C55 C5 -3.5(12) . . . . ?
C57 C56 C55 C54 176.7(8) . . . . ?
C57 C58 C59 C81 -178.0(10) . . . . ?
C24 C9 C23 C22 179.4(8) . . . . ?
C42 C41 C77 C78 0.1(12) . . . . ?
C42 C80 C79 C78 -0.7(18) . . . . ?
C50 C48 C47 C14 -65.0(9) . . . . ?
C50 C48 C47 C49 170.5(7) . . . . ?
C50 C48 C75 C74 -1.6(12) . . . . ?
C50 C51 C73 C74 0.2(16) . . . . ?
C70 C45 C94 C93 -171.6(9) . . . . ?
C70 C69 C71 C72 2.3(16) . . . . ?
C70 C68 C96 C72 2(2) . . . . ?
C75 C48 C47 C14 116.8(8) . . . . ?
C75 C48 C47 C49 -7.6(11) . . . . ?
C75 C48 C50 C51 1.9(13) . . . . ?
C69 C70 C68 C96 -0.7(15) . . . . ?
C64 C65 C67 C66 0(2) . . . . ?
C92 C91 C88 C87 72.0(12) . . . . ?
C92 C91 C88 C89 -54.4(13) . . . . ?
C92 C91 C99 C100 -0.1(17) . . . . ?
C77 C41 C42 C80 -1.5(12) . . . . ?
C77 C78 C79 C80 -0.7(18) . . . . ?
C91 C92 C102 C101 2(2) . . . . ?
C91 C99 C100 C101 -2(2) . . . . ?
C66 C34 C63 C64 1.6(14) . . . . ?
C94 C45 C70 C69 -44.4(11) . . . . ?
C94 C45 C70 C68 135.3(9) . . . . ?
C68 C70 C69 C71 -1.3(13) . . . . ?
C73 C51 C50 C48 -1.2(15) . . . . ?
C63 C34 C66 C67 -0.5(14) . . . . ?
C63 C64 C65 C67 1(2) . . . . ?
C90 C89 C88 C87 79.3(14) . . . . ?
C90 C89 C88 C91 -155.7(11) . . . . ?
C83 C38 C86 C95 -0.8(19) . . . . ?
C83 C84 C85 C95 1(3) . . . . ?
C88 C91 C99 C100 -175.1(11) . . . . ?
C65 C64 C63 C34 -2.0(19) . . . . ?
C84 C85 C95 C86 0(3) . . . . ?
C71 C72 C96 C68 -1(2) . . . . ?
C86 C38 C83 C84 2(2) . . . . ?
C99 C91 C88 C87 -113.1(11) . . . . ?
C99 C91 C88 C89 120.4(12) . . . . ?
C97 C33 C32 O6 -89.6(9) . . . . ?
C97 C33 C32 O5 87.2(10) . . . . ?
C97 C33 C34 C66 162.2(9) . . . . ?
C97 C33 C34 C63 -17.4(12) . . . . ?
C96 C72 C71 C69 -1(2) . . . . ?
C100 C101 C102 C92 -4(3) . . . . ?
C102 C92 C91 C88 175.4(10) . . . . ?
C102 C92 C91 C99 0.3(17) . . . . ?
C102 C101 C100 C99 4(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1413801'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;
_audit_creation_date             2015-09-01
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.08.17 svn.r3210 for OlexSys, GUI svn.r5083)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H82 N4 O12 Sm2'
_chemical_formula_sum            'C84 H82 N4 O12 Sm2'
_chemical_formula_weight         1640.23
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.810(2)
_cell_length_b                   23.160(4)
_cell_length_c                   13.434(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.337(4)
_cell_angle_gamma                90
_cell_volume                     3761.0(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    299.26
_cell_measurement_theta_max      27.72
_cell_measurement_theta_min      3.09
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6985
_exptl_absorpt_correction_T_max  0.7389
_exptl_absorpt_process_details   CrystalClear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            43590
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         3.089
_diffrn_ambient_temperature      299.26
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                12209
_reflns_number_total             14257
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.209
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 
;
 Flack x determined using 5133 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.028(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     947
_refine_ls_number_reflns         14257
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0244P)²+0.0630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0590
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C3-C155 \\sim C155-C3A
 with sigma of 0.02
 C0AA-C148 \\sim C148-C0AB
 with sigma of 0.02
3. Rigid bond restraints
 C3, C155, C3A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C148, C0AA, C0AB
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C172, C175
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Sof(H15C)=Sof(H15D)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(1)
 Sof(H15A)=Sof(H15B)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=FVAR(1)
 Sof(H14C)=Sof(H14D)=Sof(C0AB)=Sof(H0AD)=Sof(H0AE)=Sof(H0AF)=1-FVAR(2)
 Sof(H14A)=Sof(H14B)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C81(H81), C97(H97), C88(H88), C114(H114), C118(H118), C152(H152)
5.b Secondary CH2 refined with riding coordinates:
 C98(H98A,H98B), C89(H89A,H89B), C133(H13A,H13B), C155(H15A,H15B), C155(H15C,
 H15D), C148(H14C,H14D), C148(H14A,H14B), C168(H16D,H16E)
5.c Aromatic/amide H refined with riding coordinates:
 C113(H113), C132(H132), C129(H129), C111(H111), C105(H105), C125(H125),
 C106(H106), C107(H107), C131(H131), C124(H124), C112(H112), C110(H110),
 C122(H122), C109(H109), C130(H130), C128(H128), C120(H120), C126(H126),
 C117(H117), C121(H121), C136(H136), C137(H137), C116(H116), C135(H135),
 C123(H123), C157(H157), C156(H156), C139(H139), C141(H141), C143(H143),
 C140(H140), C147(H147), C144(H144), C146(H146), C145(H145), C159(H159),
 C162(H162), C163(H163), C160(H160), C158(H158), C166(H166), C172(H172),
 C171(H171), C173(H173), C174(H174), C175(H175)
5.d Idealised Me refined as rotating group:
 C99(H99A,H99B,H99C), C161(H16A,H16B,H16C), C169(H16F,H16G,H16H), C167(H16I,
 H16J,H16K), C3(H3A,H3B,H3C), C3A(H3AA,H3AB,H3AC), C0AA(H0AA,H0AB,H0AC),
 C0AB(H0AD,H0AE,H0AF)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.90214(2) 0.25712(2) 0.12337(2) 0.03021(7) Uani 1 1 d . . . . .
Sm2 Sm 0.58783(2) 0.26323(2) -0.06603(2) 0.03359(8) Uani 1 1 d . . . . .
O1 O 0.6267(4) 0.3316(2) 0.0714(4) 0.0491(14) Uani 1 1 d . . . . .
O6 O 0.8630(4) 0.18719(18) -0.0137(4) 0.0411(12) Uani 1 1 d . . . . .
O2 O 0.8065(3) 0.33844(17) 0.1633(3) 0.0444(11) Uani 1 1 d . . . . .
C50 C 0.7095(6) 0.3574(3) 0.1300(5) 0.0421(16) Uani 1 1 d . . . . .
C67 C 0.7790(5) 0.1620(3) -0.0755(5) 0.0369(15) Uani 1 1 d . . . . .
O5 O 0.6823(3) 0.18103(17) -0.1046(3) 0.0410(10) Uani 1 1 d . . . . .
O9 O 0.7658(3) 0.30096(17) -0.0489(3) 0.0378(10) Uani 1 1 d . . . . .
C101 C 1.1902(4) 0.2674(3) 0.1781(4) 0.0360(14) Uani 1 1 d . . . . .
C78 C 0.3027(4) 0.2629(4) -0.1069(4) 0.0416(13) Uani 1 1 d . . . . .
O7 O 0.9637(4) 0.16350(19) 0.2208(4) 0.0490(11) Uani 1 1 d . . . . .
C103 C 1.2993(4) 0.2546(4) 0.1824(5) 0.0471(15) Uani 1 1 d . . . . .
O3 O 0.7264(3) 0.21947(17) 0.1100(3) 0.0394(10) Uani 1 1 d . . . . .
O10 O 0.9409(3) 0.31919(18) -0.0160(3) 0.0429(11) Uani 1 1 d . . . . .
N3 N 1.1039(4) 0.2323(2) 0.1283(4) 0.0387(12) Uani 1 1 d . . . . .
O8 O 0.9553(4) 0.24008(18) 0.3130(3) 0.0530(12) Uani 1 1 d . . . . .
O4 O 0.5497(3) 0.20057(18) 0.0672(3) 0.0461(11) Uani 1 1 d . . . . .
O11 O 0.5294(4) 0.3539(2) -0.1707(5) 0.0613(14) Uani 1 1 d . . . . .
N2 N 0.3932(4) 0.2955(2) -0.0606(4) 0.0425(13) Uani 1 1 d . . . . .
O12 O 0.5375(4) 0.2767(2) -0.2593(4) 0.0636(14) Uani 1 1 d . . . . .
N1 N 0.4173(4) 0.1986(2) -0.1654(4) 0.0473(14) Uani 1 1 d . . . . .
C95 C 0.8421(6) 0.3251(3) -0.0721(6) 0.0366(17) Uani 1 1 d . . . . .
C80 C 0.1975(5) 0.2768(3) -0.1018(5) 0.0505(19) Uani 1 1 d . . . . .
C90 C 0.6378(5) 0.1836(3) 0.3083(5) 0.0467(17) Uani 1 1 d . . . . .
C81 C 0.8024(5) 0.1025(3) -0.1136(6) 0.0463(17) Uani 1 1 d . . . . .
H81 H 0.8267 0.0777 -0.0509 0.056 Uiso 1 1 calc R . . . .
C86 C 0.6461(6) 0.1939(3) 0.1264(6) 0.0364(17) Uani 1 1 d . . . . .
C99 C 0.8075(5) 0.2651(4) -0.2740(5) 0.0668(19) Uani 1 1 d . . . . .
H99A H 0.8288 0.2481 -0.3297 0.100 Uiso 1 1 calc GR . . . .
H99B H 0.7284 0.2644 -0.2930 0.100 Uiso 1 1 calc GR . . . .
H99C H 0.8399 0.2435 -0.2102 0.100 Uiso 1 1 calc GR . . . .
C102 C 1.1697(5) 0.3184(3) 0.2277(5) 0.0392(15) Uani 1 1 d . . . . .
C92 C 0.9815(5) 0.1886(3) 0.3072(6) 0.0442(17) Uani 1 1 d . . . . .
C97 C 0.8129(5) 0.3590(3) -0.1745(6) 0.0490(17) Uani 1 1 d . . . . .
H97 H 0.7321 0.3619 -0.2016 0.059 Uiso 1 1 calc R . . . .
C98 C 0.8471(6) 0.3259(3) -0.2574(6) 0.057(2) Uani 1 1 d . . . . .
H98A H 0.8189 0.3463 -0.3241 0.069 Uiso 1 1 calc R . . . .
H98B H 0.9272 0.3259 -0.2365 0.069 Uiso 1 1 calc R . . . .
C77 C 0.3151(5) 0.2121(3) -0.1641(5) 0.0431(16) Uani 1 1 d . . . . .
C82 C 0.5072(6) 0.3276(4) -0.2558(6) 0.056(2) Uani 1 1 d . . . . .
C89 C 0.6181(7) 0.0952(3) 0.1867(7) 0.066(2) Uani 1 1 d . . . . .
H89A H 0.6300 0.0707 0.2481 0.079 Uiso 1 1 calc R . . . .
H89B H 0.5389 0.0999 0.1532 0.079 Uiso 1 1 calc R . . . .
C88 C 0.6702(5) 0.1542(3) 0.2223(5) 0.0454(16) Uani 1 1 d . . . . .
H88 H 0.7505 0.1485 0.2498 0.054 Uiso 1 1 calc R . . . .
N4 N 1.0643(4) 0.3287(2) 0.2246(4) 0.0412(13) Uani 1 1 d . . . . .
C113 C 1.1248(5) 0.1848(3) 0.0845(5) 0.0487(18) Uani 1 1 d . . . . .
H113 H 1.0664 0.1599 0.0521 0.058 Uiso 1 1 calc R . . . .
C132 C 0.3794(5) 0.3433(3) -0.0122(6) 0.0510(18) Uani 1 1 d . . . . .
H132 H 0.4403 0.3671 0.0174 0.061 Uiso 1 1 calc R . . . .
C134 C 0.7024(6) 0.0736(3) -0.1897(6) 0.0472(17) Uani 1 1 d . . . . .
C129 C 0.1063(5) 0.2403(4) -0.1529(7) 0.070(3) Uani 1 1 d . . . . .
H129 H 0.0375 0.2484 -0.1470 0.084 Uiso 1 1 calc R . . . .
C111 C 1.3165(5) 0.2045(3) 0.1313(6) 0.058(2) Uani 1 1 d . . . . .
H111 H 1.3869 0.1954 0.1302 0.070 Uiso 1 1 calc R . . . .
C127 C 0.2213(5) 0.1796(3) -0.2174(6) 0.0560(19) Uani 1 1 d . . . . .
C105 C 1.0458(6) 0.3746(3) 0.2741(6) 0.0534(19) Uani 1 1 d . . . . .
H105 H 0.9740 0.3814 0.2735 0.064 Uiso 1 1 calc R . . . .
C125 C 0.4271(6) 0.1545(4) -0.2207(7) 0.073(2) Uani 1 1 d . . . . .
H125 H 0.4971 0.1451 -0.2222 0.087 Uiso 1 1 calc R . . . .
C106 C 1.1279(7) 0.4133(3) 0.3270(6) 0.062(2) Uani 1 1 d . . . . .
H106 H 1.1112 0.4452 0.3610 0.075 Uiso 1 1 calc R . . . .
C114 C 0.6901(6) 0.4198(3) 0.1573(6) 0.0520(18) Uani 1 1 d . . . . .
H114 H 0.6111 0.4229 0.1480 0.062 Uiso 1 1 calc R . . . .
C108 C 1.2564(5) 0.3558(3) 0.2800(6) 0.0507(18) Uani 1 1 d . . . . .
C138 C 0.8569(7) 0.4198(3) -0.1608(7) 0.058(2) Uani 1 1 d . . . . .
C107 C 1.2324(7) 0.4041(3) 0.3285(6) 0.066(2) Uani 1 1 d . . . . .
H107 H 1.2881 0.4303 0.3620 0.080 Uiso 1 1 calc R . . . .
C133 C 0.8985(7) 0.1056(4) -0.1556(8) 0.076(3) Uani 1 1 d . . . . .
H13A H 0.9587 0.1266 -0.1054 0.091 Uiso 1 1 calc R . . . .
H13B H 0.8755 0.1273 -0.2210 0.091 Uiso 1 1 calc R . . . .
C131 C 0.2786(5) 0.3596(3) -0.0036(6) 0.061(2) Uani 1 1 d . . . . .
H131 H 0.2728 0.3936 0.0310 0.073 Uiso 1 1 calc R . . . .
C124 C 0.6705(6) 0.2593(5) 0.4359(6) 0.084(2) Uani 1 1 d . . . . .
H124 H 0.7101 0.2920 0.4669 0.101 Uiso 1 1 calc R . . . .
C112 C 1.2305(6) 0.1698(3) 0.0840(6) 0.0560(18) Uani 1 1 d . . . . .
H112 H 1.2411 0.1360 0.0511 0.067 Uiso 1 1 calc R . . . .
C110 C 1.3863(6) 0.2937(4) 0.2363(7) 0.069(2) Uani 1 1 d . . . . .
H110 H 1.4584 0.2856 0.2393 0.082 Uiso 1 1 calc R . . . .
C118 C 1.0389(6) 0.1548(3) 0.4097(6) 0.0586(19) Uani 1 1 d . . . . .
H118 H 1.0678 0.1831 0.4664 0.070 Uiso 1 1 calc R . . . .
C115 C 0.7509(6) 0.4353(3) 0.2691(6) 0.0522(18) Uani 1 1 d . . . . .
C122 C 0.5558(6) 0.1630(4) 0.3440(6) 0.064(2) Uani 1 1 d . . . . .
H122 H 0.5159 0.1303 0.3131 0.076 Uiso 1 1 calc R . . . .
C109 C 1.3662(6) 0.3413(4) 0.2822(6) 0.066(2) Uani 1 1 d . . . . .
H109 H 1.4246 0.3657 0.3165 0.079 Uiso 1 1 calc R . . . .
C130 C 0.1892(6) 0.3258(3) -0.0457(6) 0.060(2) Uani 1 1 d . . . . .
H130 H 0.1221 0.3354 -0.0372 0.071 Uiso 1 1 calc R . . . .
C128 C 0.1172(6) 0.1952(4) -0.2085(6) 0.068(2) Uani 1 1 d . . . . .
H128 H 0.0552 0.1730 -0.2429 0.082 Uiso 1 1 calc R . . . .
C120 C 0.9145(7) 0.0679(4) 0.3884(7) 0.071(2) Uani 1 1 d . . . . .
H120 H 0.9409 0.0534 0.3367 0.085 Uiso 1 1 calc R . . . .
C126 C 0.2362(7) 0.1331(4) -0.2760(8) 0.081(3) Uani 1 1 d . . . . .
H126 H 0.1757 0.1108 -0.3138 0.098 Uiso 1 1 calc R . . . .
C117 C 0.8926(9) 0.4835(5) 0.4048(11) 0.108(4) Uani 1 1 d . . . . .
H117 H 0.9538 0.5079 0.4240 0.129 Uiso 1 1 calc R . . . .
C121 C 0.9072(8) 0.1396(4) 0.5103(7) 0.090(3) Uani 1 1 d . . . . .
H121 H 0.9315 0.1745 0.5442 0.108 Uiso 1 1 calc R . . . .
C136 C 0.6534(6) 0.0943(3) -0.2905(6) 0.063(2) Uani 1 1 d . . . . .
H136 H 0.6791 0.1284 -0.3109 0.076 Uiso 1 1 calc R . . . .
C137 C 0.5665(8) 0.0651(5) -0.3618(8) 0.087(3) Uani 1 1 d . . . . .
H137 H 0.5362 0.0786 -0.4306 0.104 Uiso 1 1 calc R . . . .
C116 C 0.8396(7) 0.4715(3) 0.3006(8) 0.079(2) Uani 1 1 d . . . . .
H116 H 0.8648 0.4884 0.2500 0.095 Uiso 1 1 calc R . . . .
C135 C 0.6597(7) 0.0239(3) -0.1628(7) 0.072(2) Uani 1 1 d . . . . .
H135 H 0.6909 0.0089 -0.0953 0.087 Uiso 1 1 calc R . . . .
C123 C 0.6937(6) 0.2326(3) 0.3551(6) 0.065(2) Uani 1 1 d . . . . .
H123 H 0.7483 0.2479 0.3311 0.078 Uiso 1 1 calc R . . . .
C119 C 0.9515(6) 0.1197(3) 0.4355(6) 0.0544(19) Uani 1 1 d . . . . .
C152 C 0.4334(8) 0.3564(4) -0.3580(7) 0.088(3) Uani 1 1 d . . . . .
H152 H 0.4446 0.3354 -0.4170 0.106 Uiso 1 1 calc R . . . .
C157 C 0.5326(7) 0.1904(5) 0.4252(7) 0.091(3) Uani 1 1 d . . . . .
H157 H 0.4771 0.1760 0.4486 0.110 Uiso 1 1 calc R . . . .
C156 C 0.5900(8) 0.2386(5) 0.4720(7) 0.092(3) Uani 1 1 d . . . . .
H156 H 0.5743 0.2568 0.5271 0.111 Uiso 1 1 calc R . . . .
C139 C 0.7144(7) 0.4126(4) 0.3456(8) 0.083(3) Uani 1 1 d . . . . .
H139 H 0.6530 0.3885 0.3267 0.100 Uiso 1 1 calc R . . . .
C155 C 0.7103(10) 0.4582(4) 0.0749(8) 0.106(4) Uani 1 1 d D U . . .
H15A H 0.7896 0.4621 0.0915 0.127 Uiso 0.78(2) 1 calc R . P A 1
H15B H 0.6820 0.4386 0.0075 0.127 Uiso 0.78(2) 1 calc R . P A 1
H15C H 0.7436 0.4942 0.1073 0.127 Uiso 0.22(2) 1 calc R . P A 2
H15D H 0.7613 0.4395 0.0457 0.127 Uiso 0.22(2) 1 calc R . P A 2
C141 C 0.8571(12) 0.4604(5) 0.4807(10) 0.111(5) Uani 1 1 d . . . . .
H141 H 0.8933 0.4685 0.5516 0.133 Uiso 1 1 calc R . . . .
C148 C 0.4666(9) 0.4189(5) -0.3660(11) 0.148(6) Uani 1 1 d D U . . .
H14C H 0.4606 0.4330 -0.3001 0.177 Uiso 0.30(2) 1 calc R . P B 2
H14D H 0.5454 0.4131 -0.3503 0.177 Uiso 0.30(2) 1 calc R . P B 2
H14A H 0.4038 0.4405 -0.4112 0.177 Uiso 0.70(2) 1 calc R . P B 1
H14B H 0.4902 0.4366 -0.2967 0.177 Uiso 0.70(2) 1 calc R . P B 1
C143 C 0.9639(9) 0.4326(4) -0.1435(11) 0.118(4) Uani 1 1 d . . . . .
H143 H 1.0131 0.4022 -0.1366 0.141 Uiso 1 1 calc R . . . .
C140 C 0.7680(11) 0.4253(6) 0.4509(10) 0.116(4) Uani 1 1 d . . . . .
H140 H 0.7422 0.4093 0.5019 0.139 Uiso 1 1 calc R . . . .
C147 C 0.7880(10) 0.4660(4) -0.1735(9) 0.106(3) Uani 1 1 d . . . . .
H147 H 0.7125 0.4605 -0.1878 0.127 Uiso 1 1 calc R . . . .
C144 C 1.0047(10) 0.4876(5) -0.1354(12) 0.137(5) Uani 1 1 d . . . . .
H144 H 1.0801 0.4933 -0.1217 0.164 Uiso 1 1 calc R . . . .
C146 C 0.8329(14) 0.5230(5) -0.1647(12) 0.147(5) Uani 1 1 d . . . . .
H146 H 0.7863 0.5547 -0.1718 0.176 Uiso 1 1 calc R . . . .
C145 C 0.9409(14) 0.5315(5) -0.1465(10) 0.125(5) Uani 1 1 d . . . . .
H145 H 0.9694 0.5687 -0.1418 0.150 Uiso 1 1 calc R . . . .
C159 C 0.7934(10) 0.0584(7) 0.4906(12) 0.115(5) Uani 1 1 d . . . . .
H159 H 0.7396 0.0382 0.5088 0.138 Uiso 1 1 calc R . . . .
C162 C 0.5719(9) -0.0039(4) -0.2337(10) 0.098(3) Uani 1 1 d . . . . .
H162 H 0.5445 -0.0376 -0.2136 0.117 Uiso 1 1 calc R . . . .
C161 C 0.6647(9) 0.0660(4) 0.1113(9) 0.098(3) Uani 1 1 d . . . . .
H16A H 0.6362 0.0842 0.0434 0.147 Uiso 1 1 calc GR . . . .
H16B H 0.6440 0.0260 0.1050 0.147 Uiso 1 1 calc GR . . . .
H16C H 0.7439 0.0692 0.1370 0.147 Uiso 1 1 calc GR . . . .
C163 C 0.5251(8) 0.0167(5) -0.3316(10) 0.102(4) Uani 1 1 d . . . . .
H163 H 0.4645 -0.0021 -0.3787 0.122 Uiso 1 1 calc R . . . .
C160 C 0.8357(8) 0.0365(4) 0.4193(10) 0.098(4) Uani 1 1 d . . . . .
H160 H 0.8128 0.0003 0.3901 0.118 Uiso 1 1 calc R . . . .
C158 C 0.8289(10) 0.1088(7) 0.5345(10) 0.127(5) Uani 1 1 d . . . . .
H158 H 0.7992 0.1238 0.5836 0.153 Uiso 1 1 calc R . . . .
C168 C 1.1354(6) 0.1182(4) 0.4056(7) 0.080(3) Uani 1 1 d . . . . .
H16D H 1.1607 0.0944 0.4685 0.096 Uiso 1 1 calc R . . . .
H16E H 1.1104 0.0926 0.3451 0.096 Uiso 1 1 calc R . . . .
C166 C 0.3374(7) 0.1201(4) -0.2784(8) 0.088(3) Uani 1 1 d . . . . .
H166 H 0.3479 0.0888 -0.3176 0.105 Uiso 1 1 calc R . . . .
C169 C 1.2306(8) 0.1535(5) 0.3978(10) 0.129(5) Uani 1 1 d . . . . .
H16F H 1.2136 0.1677 0.3271 0.193 Uiso 1 1 calc GR . . . .
H16G H 1.2958 0.1298 0.4154 0.193 Uiso 1 1 calc GR . . . .
H16H H 1.2433 0.1854 0.4459 0.193 Uiso 1 1 calc GR . . . .
C167 C 0.9411(8) 0.0469(4) -0.1758(10) 0.122(4) Uani 1 1 d . . . . .
H16I H 0.8874 0.0290 -0.2354 0.183 Uiso 1 1 calc GR . . . .
H16J H 0.9535 0.0228 -0.1147 0.183 Uiso 1 1 calc GR . . . .
H16K H 1.0093 0.0517 -0.1899 0.183 Uiso 1 1 calc GR . . . .
C3 C 0.6631(17) 0.5159(6) 0.0621(15) 0.157(9) Uani 0.78(2) 1 d D U P A 1
H3A H 0.5866 0.5136 0.0570 0.236 Uiso 0.78(2) 1 calc GR . P A 1
H3B H 0.6687 0.5329 -0.0011 0.236 Uiso 0.78(2) 1 calc GR . P A 1
H3C H 0.7026 0.5392 0.1217 0.236 Uiso 0.78(2) 1 calc GR . P A 1
C3A C 0.608(3) 0.470(2) -0.008(3) 0.12(2) Uani 0.22(2) 1 d D U P A 2
H3AA H 0.5953 0.4414 -0.0623 0.185 Uiso 0.22(2) 1 calc GR . P A 2
H3AB H 0.6116 0.5076 -0.0376 0.185 Uiso 0.22(2) 1 calc GR . P A 2
H3AC H 0.5479 0.4696 0.0199 0.185 Uiso 0.22(2) 1 calc GR . P A 2
C0AA C 0.5560(13) 0.4201(10) -0.4092(14) 0.151(10) Uani 0.70(2) 1 d D U P B 1
H0AA H 0.6120 0.3930 -0.3721 0.226 Uiso 0.70(2) 1 calc GR . P B 1
H0AB H 0.5872 0.4582 -0.4017 0.226 Uiso 0.70(2) 1 calc GR . P B 1
H0AC H 0.5281 0.4100 -0.4826 0.226 Uiso 0.70(2) 1 calc GR . P B 1
C170 C 0.3150(8) 0.3496(4) -0.3676(7) 0.075(2) Uani 1 1 d . . . . .
C172 C 0.2418(12) 0.3161(5) -0.4474(9) 0.123(4) Uani 1 1 d . U . . .
H172 H 0.2680 0.2955 -0.4937 0.147 Uiso 1 1 calc R . . . .
C171 C 0.2709(9) 0.3787(5) -0.3037(9) 0.094(3) Uani 1 1 d . . . . .
H171 H 0.3173 0.4011 -0.2497 0.113 Uiso 1 1 calc R . . . .
C173 C 0.1579(11) 0.3764(6) -0.3156(11) 0.124(4) Uani 1 1 d . . . . .
H173 H 0.1293 0.3972 -0.2714 0.149 Uiso 1 1 calc R . . . .
C174 C 0.0945(14) 0.3439(7) -0.3910(14) 0.149(6) Uani 1 1 d . . . . .
H174 H 0.0198 0.3423 -0.3979 0.179 Uiso 1 1 calc R . . . .
C175 C 0.1268(16) 0.3135(7) -0.4579(13) 0.159(7) Uani 1 1 d . U . . .
H175 H 0.0773 0.2912 -0.5099 0.191 Uiso 1 1 calc R . . . .
C0AB C 0.457(5) 0.4696(15) -0.417(4) 0.18(3) Uani 0.30(2) 1 d D U P B 2
H0AD H 0.4493 0.4628 -0.4892 0.268 Uiso 0.30(2) 1 calc GR . P B 2
H0AE H 0.5216 0.4925 -0.3843 0.268 Uiso 0.30(2) 1 calc GR . P B 2
H0AF H 0.3928 0.4896 -0.4128 0.268 Uiso 0.30(2) 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 Sm2 3.9902(6) . ?
Sm1 O6 2.378(4) . ?
Sm1 O2 2.403(4) . ?
Sm1 O9 2.600(4) . ?
Sm1 O7 2.521(4) . ?
Sm1 O3 2.365(4) . ?
Sm1 O10 2.537(4) . ?
Sm1 N3 2.628(5) . ?
Sm1 O8 2.442(4) . ?
Sm1 C95 2.937(7) . ?
Sm1 C92 2.826(7) . ?
Sm1 N4 2.653(5) . ?
Sm2 O1 2.358(5) . ?
Sm2 O5 2.403(4) . ?
Sm2 O9 2.380(4) . ?
Sm2 O3 2.644(4) . ?
Sm2 O4 2.476(4) . ?
Sm2 O11 2.499(5) . ?
Sm2 N2 2.627(5) . ?
Sm2 O12 2.479(5) . ?
Sm2 N1 2.620(5) . ?
Sm2 C86 2.922(7) . ?
Sm2 C82 2.836(7) . ?
O1 C50 1.245(7) . ?
O6 C67 1.264(7) . ?
O2 C50 1.252(7) . ?
C50 C114 1.530(9) . ?
C67 O5 1.250(7) . ?
C67 C81 1.533(8) . ?
O9 C95 1.251(7) . ?
C101 C103 1.411(7) . ?
C101 N3 1.357(7) . ?
C101 C102 1.422(9) . ?
C78 N2 1.352(8) . ?
C78 C80 1.410(8) . ?
C78 C77 1.441(10) . ?
O7 C92 1.250(8) . ?
C103 C111 1.404(10) . ?
C103 C110 1.432(10) . ?
O3 C86 1.267(7) . ?
O10 C95 1.248(7) . ?
N3 C113 1.316(8) . ?
O8 C92 1.248(8) . ?
O4 C86 1.238(7) . ?
O11 C82 1.241(9) . ?
N2 C132 1.324(8) . ?
O12 C82 1.247(9) . ?
N1 C77 1.353(8) . ?
N1 C125 1.293(9) . ?
C95 C97 1.519(9) . ?
C80 C129 1.420(9) . ?
C80 C130 1.386(10) . ?
C90 C88 1.513(9) . ?
C90 C122 1.375(9) . ?
C90 C123 1.379(9) . ?
C81 H81 0.9800 . ?
C81 C134 1.505(9) . ?
C81 C133 1.517(10) . ?
C86 C88 1.528(9) . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C99 C98 1.488(10) . ?
C102 N4 1.358(7) . ?
C102 C108 1.401(8) . ?
C92 C118 1.543(9) . ?
C97 H97 0.9800 . ?
C97 C98 1.531(10) . ?
C97 C138 1.507(10) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C77 C127 1.398(9) . ?
C82 C152 1.538(10) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 C88 1.528(9) . ?
C89 C161 1.497(11) . ?
C88 H88 0.9800 . ?
N4 C105 1.318(8) . ?
C113 H113 0.9300 . ?
C113 C112 1.400(9) . ?
C132 H132 0.9300 . ?
C132 C131 1.386(9) . ?
C134 C136 1.377(10) . ?
C134 C135 1.373(9) . ?
C129 H129 0.9300 . ?
C129 C128 1.318(10) . ?
C111 H111 0.9300 . ?
C111 C112 1.342(10) . ?
C127 C128 1.425(10) . ?
C127 C126 1.383(11) . ?
C105 H105 0.9300 . ?
C105 C106 1.386(9) . ?
C125 H125 0.9300 . ?
C125 C166 1.402(10) . ?
C106 H106 0.9300 . ?
C106 C107 1.350(10) . ?
C114 H114 0.9800 . ?
C114 C115 1.490(10) . ?
C114 C155 1.508(12) . ?
C108 C107 1.379(10) . ?
C108 C109 1.437(10) . ?
C138 C143 1.345(12) . ?
C138 C147 1.361(11) . ?
C107 H107 0.9300 . ?
C133 H13A 0.9700 . ?
C133 H13B 0.9700 . ?
C133 C167 1.523(11) . ?
C131 H131 0.9300 . ?
C131 C130 1.348(10) . ?
C124 H124 0.9300 . ?
C124 C123 1.365(10) . ?
C124 C156 1.363(11) . ?
C112 H112 0.9300 . ?
C110 H110 0.9300 . ?
C110 C109 1.328(10) . ?
C118 H118 0.9800 . ?
C118 C119 1.514(10) . ?
C118 C168 1.516(10) . ?
C115 C116 1.362(10) . ?
C115 C139 1.368(11) . ?
C122 H122 0.9300 . ?
C122 C157 1.378(11) . ?
C109 H109 0.9300 . ?
C130 H130 0.9300 . ?
C128 H128 0.9300 . ?
C120 H120 0.9300 . ?
C120 C119 1.365(11) . ?
C120 C160 1.414(13) . ?
C126 H126 0.9300 . ?
C126 C166 1.343(12) . ?
C117 H117 0.9300 . ?
C117 C116 1.367(14) . ?
C117 C141 1.357(17) . ?
C121 H121 0.9300 . ?
C121 C119 1.387(11) . ?
C121 C158 1.355(14) . ?
C136 H136 0.9300 . ?
C136 C137 1.381(11) . ?
C137 H137 0.9300 . ?
C137 C163 1.359(14) . ?
C116 H116 0.9300 . ?
C135 H135 0.9300 . ?
C135 C162 1.371(12) . ?
C123 H123 0.9300 . ?
C152 H152 0.9800 . ?
C152 C148 1.523(14) . ?
C152 C170 1.487(11) . ?
C157 H157 0.9300 . ?
C157 C156 1.368(12) . ?
C156 H156 0.9300 . ?
C139 H139 0.9300 . ?
C139 C140 1.384(13) . ?
C155 H15A 0.9700 . ?
C155 H15B 0.9700 . ?
C155 H15C 0.9700 . ?
C155 H15D 0.9700 . ?
C155 C3 1.452(15) . ?
C155 C3A 1.44(3) . ?
C141 H141 0.9300 . ?
C141 C140 1.349(15) . ?
C148 H14C 0.9700 . ?
C148 H14D 0.9700 . ?
C148 H14A 0.9700 . ?
C148 H14B 0.9700 . ?
C148 C0AA 1.446(17) . ?
C148 C0AB 1.34(2) . ?
C143 H143 0.9300 . ?
C143 C144 1.367(13) . ?
C140 H140 0.9300 . ?
C147 H147 0.9300 . ?
C147 C146 1.430(15) . ?
C144 H144 0.9300 . ?
C144 C145 1.282(15) . ?
C146 H146 0.9300 . ?
C146 C145 1.337(17) . ?
C145 H145 0.9300 . ?
C159 H159 0.9300 . ?
C159 C160 1.346(16) . ?
C159 C158 1.319(17) . ?
C162 H162 0.9300 . ?
C162 C163 1.340(14) . ?
C161 H16A 0.9600 . ?
C161 H16B 0.9600 . ?
C161 H16C 0.9600 . ?
C163 H163 0.9300 . ?
C160 H160 0.9300 . ?
C158 H158 0.9300 . ?
C168 H16D 0.9700 . ?
C168 H16E 0.9700 . ?
C168 C169 1.500(11) . ?
C166 H166 0.9300 . ?
C169 H16F 0.9600 . ?
C169 H16G 0.9600 . ?
C169 H16H 0.9600 . ?
C167 H16I 0.9600 . ?
C167 H16J 0.9600 . ?
C167 H16K 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C170 C172 1.401(13) . ?
C170 C171 1.353(13) . ?
C172 H172 0.9300 . ?
C172 C175 1.434(18) . ?
C171 H171 0.9300 . ?
C171 C173 1.403(14) . ?
C173 H173 0.9300 . ?
C173 C174 1.306(17) . ?
C174 H174 0.9300 . ?
C174 C175 1.31(2) . ?
C175 H175 0.9300 . ?
C0AB H0AD 0.9600 . ?
C0AB H0AE 0.9600 . ?
C0AB H0AF 0.9600 . ?

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
O6 Sm1 Sm2 67.73(11) . . ?
O6 Sm1 O2 135.61(14) . . ?
O6 Sm1 O9 70.70(14) . . ?
O6 Sm1 O7 76.45(15) . . ?
O6 Sm1 O10 81.77(15) . . ?
O6 Sm1 N3 79.84(15) . . ?
O6 Sm1 O8 127.77(15) . . ?
O6 Sm1 C95 75.33(18) . . ?
O6 Sm1 C92 102.5(2) . . ?
O6 Sm1 N4 138.65(16) . . ?
O2 Sm1 Sm2 68.47(9) . . ?
O2 Sm1 O9 69.55(13) . . ?
O2 Sm1 O7 130.79(15) . . ?
O2 Sm1 O10 87.69(14) . . ?
O2 Sm1 N3 137.43(14) . . ?
O2 Sm1 O8 83.11(15) . . ?
O2 Sm1 C95 77.16(16) . . ?
O2 Sm1 C92 107.90(19) . . ?
O2 Sm1 N4 76.51(14) . . ?
O9 Sm1 Sm2 34.90(8) . . ?
O9 Sm1 N3 118.26(14) . . ?
O9 Sm1 C95 25.19(14) . . ?
O9 Sm1 C92 159.76(15) . . ?
O9 Sm1 N4 113.17(14) . . ?
O7 Sm1 Sm2 115.97(10) . . ?
O7 Sm1 O9 143.19(14) . . ?
O7 Sm1 O10 140.07(14) . . ?
O7 Sm1 N3 70.26(15) . . ?
O7 Sm1 C95 150.40(17) . . ?
O7 Sm1 C92 26.25(17) . . ?
O7 Sm1 N4 102.35(15) . . ?
O3 Sm1 Sm2 39.70(10) . . ?
O3 Sm1 O6 74.88(14) . . ?
O3 Sm1 O2 76.27(14) . . ?
O3 Sm1 O9 74.60(13) . . ?
O3 Sm1 O7 81.29(14) . . ?
O3 Sm1 O10 124.55(13) . . ?
O3 Sm1 N3 145.58(14) . . ?
O3 Sm1 O8 87.07(14) . . ?
O3 Sm1 C95 99.72(16) . . ?
O3 Sm1 C92 85.26(15) . . ?
O3 Sm1 N4 146.43(15) . . ?
O10 Sm1 Sm2 84.95(9) . . ?
O10 Sm1 O9 50.19(12) . . ?
O10 Sm1 N3 73.23(14) . . ?
O10 Sm1 C95 25.01(15) . . ?
O10 Sm1 C92 149.48(15) . . ?
O10 Sm1 N4 73.31(15) . . ?
N3 Sm1 Sm2 143.17(11) . . ?
N3 Sm1 C95 95.99(17) . . ?
N3 Sm1 C92 77.79(17) . . ?
N3 Sm1 N4 61.78(15) . . ?
O8 Sm1 Sm2 123.01(10) . . ?
O8 Sm1 O9 149.85(13) . . ?
O8 Sm1 O7 52.26(14) . . ?
O8 Sm1 O10 143.78(14) . . ?
O8 Sm1 N3 90.36(15) . . ?
O8 Sm1 C95 156.86(17) . . ?
O8 Sm1 C92 26.12(17) . . ?
O8 Sm1 N4 70.48(15) . . ?
C95 Sm1 Sm2 60.03(13) . . ?
C92 Sm1 Sm2 124.91(12) . . ?
C92 Sm1 C95 173.7(2) . . ?
N4 Sm1 Sm2 139.30(11) . . ?
N4 Sm1 C95 93.00(17) . . ?
N4 Sm1 C92 84.76(18) . . ?
O1 Sm2 Sm1 67.52(11) . . ?
O1 Sm2 O5 135.28(15) . . ?
O1 Sm2 O9 74.37(15) . . ?
O1 Sm2 O3 69.62(15) . . ?
O1 Sm2 O4 82.44(16) . . ?
O1 Sm2 O11 79.79(18) . . ?
O1 Sm2 N2 75.10(16) . . ?
O1 Sm2 O12 130.54(17) . . ?
O1 Sm2 N1 135.00(17) . . ?
O1 Sm2 C86 75.54(18) . . ?
O1 Sm2 C82 105.7(2) . . ?
O5 Sm2 Sm1 68.62(10) . . ?
O5 Sm2 O3 69.66(13) . . ?
O5 Sm2 O4 85.74(14) . . ?
O5 Sm2 O11 128.50(16) . . ?
O5 Sm2 N2 141.46(15) . . ?
O5 Sm2 O12 81.30(15) . . ?
O5 Sm2 N1 80.32(15) . . ?
O5 Sm2 C86 75.88(16) . . ?
O5 Sm2 C82 106.4(2) . . ?
O9 Sm2 Sm1 38.69(10) . . ?
O9 Sm2 O5 77.12(14) . . ?
O9 Sm2 O3 73.52(12) . . ?
O9 Sm2 O4 123.87(13) . . ?
O9 Sm2 O11 81.10(15) . . ?
O9 Sm2 N2 141.26(15) . . ?
O9 Sm2 O12 87.91(15) . . ?
O9 Sm2 N1 150.38(16) . . ?
O9 Sm2 C86 99.20(16) . . ?
O9 Sm2 C82 86.92(18) . . ?
O3 Sm2 Sm1 34.84(8) . . ?
O3 Sm2 C86 25.70(14) . . ?
O3 Sm2 C82 160.44(17) . . ?
O4 Sm2 Sm1 85.26(9) . . ?
O4 Sm2 O3 50.46(12) . . ?
O4 Sm2 O11 143.60(15) . . ?
O4 Sm2 N2 74.35(15) . . ?
O4 Sm2 O12 141.82(15) . . ?
O4 Sm2 N1 72.69(16) . . ?
O4 Sm2 C86 24.79(15) . . ?
O4 Sm2 C82 149.04(17) . . ?
O11 Sm2 Sm1 116.09(12) . . ?
O11 Sm2 O3 144.34(16) . . ?
O11 Sm2 N2 70.49(16) . . ?
O11 Sm2 N1 98.58(18) . . ?
O11 Sm2 C86 154.20(18) . . ?
O11 Sm2 C82 25.9(2) . . ?
N2 Sm2 Sm1 139.36(12) . . ?
N2 Sm2 O3 116.51(14) . . ?
N2 Sm2 C86 95.67(17) . . ?
N2 Sm2 C82 78.96(19) . . ?
O12 Sm2 Sm1 121.99(11) . . ?
O12 Sm2 O3 148.19(14) . . ?
O12 Sm2 O11 51.63(17) . . ?
O12 Sm2 N2 94.21(16) . . ?
O12 Sm2 N1 69.80(17) . . ?
O12 Sm2 C86 153.82(17) . . ?
O12 Sm2 C82 26.04(19) . . ?
N1 Sm2 Sm1 143.10(13) . . ?
N1 Sm2 O3 115.86(15) . . ?
N1 Sm2 N2 62.50(17) . . ?
N1 Sm2 C86 93.59(18) . . ?
N1 Sm2 C82 81.3(2) . . ?
C86 Sm2 Sm1 60.53(13) . . ?
C82 Sm2 Sm1 125.61(15) . . ?
C82 Sm2 C86 173.83(19) . . ?
C50 O1 Sm2 137.1(4) . . ?
C67 O6 Sm1 137.6(4) . . ?
C50 O2 Sm1 135.6(4) . . ?
O1 C50 O2 126.5(6) . . ?
O1 C50 C114 115.6(6) . . ?
O2 C50 C114 117.8(6) . . ?
O6 C67 C81 114.6(5) . . ?
O5 C67 O6 125.6(6) . . ?
O5 C67 C81 119.7(6) . . ?
C67 O5 Sm2 136.9(4) . . ?
Sm2 O9 Sm1 106.41(15) . . ?
C95 O9 Sm1 92.6(4) . . ?
C95 O9 Sm2 160.3(4) . . ?
C103 C101 C102 119.3(6) . . ?
N3 C101 C103 121.9(6) . . ?
N3 C101 C102 118.9(5) . . ?
N2 C78 C80 122.6(7) . . ?
N2 C78 C77 118.2(5) . . ?
C80 C78 C77 119.2(6) . . ?
C92 O7 Sm1 90.6(4) . . ?
C101 C103 C110 118.9(7) . . ?
C111 C103 C101 117.9(6) . . ?
C111 C103 C110 123.2(6) . . ?
Sm1 O3 Sm2 105.47(14) . . ?
C86 O3 Sm1 165.0(4) . . ?
C86 O3 Sm2 89.5(4) . . ?
C95 O10 Sm1 95.7(4) . . ?
C101 N3 Sm1 121.0(4) . . ?
C113 N3 Sm1 121.0(4) . . ?
C113 N3 C101 118.0(5) . . ?
C92 O8 Sm1 94.4(4) . . ?
C86 O4 Sm2 98.2(4) . . ?
C82 O11 Sm2 92.4(5) . . ?
C78 N2 Sm2 120.3(4) . . ?
C132 N2 Sm2 122.3(4) . . ?
C132 N2 C78 117.4(6) . . ?
C82 O12 Sm2 93.2(5) . . ?
C77 N1 Sm2 120.6(4) . . ?
C125 N1 Sm2 121.4(5) . . ?
C125 N1 C77 117.9(6) . . ?
O9 C95 Sm1 62.2(3) . . ?
O9 C95 C97 118.6(6) . . ?
O10 C95 Sm1 59.2(3) . . ?
O10 C95 O9 121.4(6) . . ?
O10 C95 C97 119.9(6) . . ?
C97 C95 Sm1 178.3(5) . . ?
C78 C80 C129 119.1(7) . . ?
C130 C80 C78 117.4(6) . . ?
C130 C80 C129 123.5(6) . . ?
C122 C90 C88 123.0(7) . . ?
C122 C90 C123 117.9(7) . . ?
C123 C90 C88 119.0(6) . . ?
C67 C81 H81 106.3 . . ?
C134 C81 C67 114.1(5) . . ?
C134 C81 H81 106.3 . . ?
C134 C81 C133 112.4(6) . . ?
C133 C81 C67 110.7(5) . . ?
C133 C81 H81 106.3 . . ?
O3 C86 Sm2 64.8(3) . . ?
O3 C86 C88 118.6(6) . . ?
O4 C86 Sm2 57.0(3) . . ?
O4 C86 O3 121.7(6) . . ?
O4 C86 C88 119.8(6) . . ?
C88 C86 Sm2 175.6(5) . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
N4 C102 C101 117.8(5) . . ?
N4 C102 C108 121.5(6) . . ?
C108 C102 C101 120.7(6) . . ?
O7 C92 Sm1 63.1(3) . . ?
O7 C92 C118 118.6(7) . . ?
O8 C92 Sm1 59.5(3) . . ?
O8 C92 O7 122.2(6) . . ?
O8 C92 C118 119.2(7) . . ?
C118 C92 Sm1 172.9(4) . . ?
C95 C97 H97 106.6 . . ?
C95 C97 C98 110.9(6) . . ?
C98 C97 H97 106.6 . . ?
C138 C97 C95 113.8(6) . . ?
C138 C97 H97 106.6 . . ?
C138 C97 C98 111.8(6) . . ?
C99 C98 C97 114.6(6) . . ?
C99 C98 H98A 108.6 . . ?
C99 C98 H98B 108.6 . . ?
C97 C98 H98A 108.6 . . ?
C97 C98 H98B 108.6 . . ?
H98A C98 H98B 107.6 . . ?
N1 C77 C78 118.3(5) . . ?
N1 C77 C127 122.7(6) . . ?
C127 C77 C78 119.0(6) . . ?
O11 C82 Sm2 61.7(4) . . ?
O11 C82 O12 121.2(7) . . ?
O11 C82 C152 119.7(8) . . ?
O12 C82 Sm2 60.8(4) . . ?
O12 C82 C152 118.9(8) . . ?
C152 C82 Sm2 164.6(5) . . ?
H89A C89 H89B 107.8 . . ?
C88 C89 H89A 109.1 . . ?
C88 C89 H89B 109.1 . . ?
C161 C89 H89A 109.1 . . ?
C161 C89 H89B 109.1 . . ?
C161 C89 C88 112.6(7) . . ?
C90 C88 C86 110.1(5) . . ?
C90 C88 C89 116.0(6) . . ?
C90 C88 H88 107.0 . . ?
C86 C88 H88 107.0 . . ?
C89 C88 C86 109.2(6) . . ?
C89 C88 H88 107.0 . . ?
C102 N4 Sm1 120.6(4) . . ?
C105 N4 Sm1 121.5(4) . . ?
C105 N4 C102 117.9(5) . . ?
N3 C113 H113 118.3 . . ?
N3 C113 C112 123.3(6) . . ?
C112 C113 H113 118.3 . . ?
N2 C132 H132 118.4 . . ?
N2 C132 C131 123.3(7) . . ?
C131 C132 H132 118.4 . . ?
C136 C134 C81 121.5(6) . . ?
C135 C134 C81 121.1(7) . . ?
C135 C134 C136 117.3(7) . . ?
C80 C129 H129 119.3 . . ?
C128 C129 C80 121.4(7) . . ?
C128 C129 H129 119.3 . . ?
C103 C111 H111 120.3 . . ?
C112 C111 C103 119.4(6) . . ?
C112 C111 H111 120.3 . . ?
C77 C127 C128 119.3(7) . . ?
C126 C127 C77 117.0(7) . . ?
C126 C127 C128 123.7(7) . . ?
N4 C105 H105 118.4 . . ?
N4 C105 C106 123.3(7) . . ?
C106 C105 H105 118.4 . . ?
N1 C125 H125 118.3 . . ?
N1 C125 C166 123.3(8) . . ?
C166 C125 H125 118.3 . . ?
C105 C106 H106 120.5 . . ?
C107 C106 C105 119.1(7) . . ?
C107 C106 H106 120.5 . . ?
C50 C114 H114 106.5 . . ?
C115 C114 C50 113.4(6) . . ?
C115 C114 H114 106.5 . . ?
C115 C114 C155 115.9(7) . . ?
C155 C114 C50 107.5(6) . . ?
C155 C114 H114 106.5 . . ?
C102 C108 C109 118.2(7) . . ?
C107 C108 C102 118.4(7) . . ?
C107 C108 C109 123.4(7) . . ?
C143 C138 C97 123.0(8) . . ?
C143 C138 C147 115.5(9) . . ?
C147 C138 C97 121.3(8) . . ?
C106 C107 C108 119.7(7) . . ?
C106 C107 H107 120.1 . . ?
C108 C107 H107 120.1 . . ?
C81 C133 H13A 108.8 . . ?
C81 C133 H13B 108.8 . . ?
C81 C133 C167 114.0(8) . . ?
H13A C133 H13B 107.6 . . ?
C167 C133 H13A 108.8 . . ?
C167 C133 H13B 108.8 . . ?
C132 C131 H131 120.2 . . ?
C130 C131 C132 119.5(7) . . ?
C130 C131 H131 120.2 . . ?
C123 C124 H124 119.5 . . ?
C156 C124 H124 119.5 . . ?
C156 C124 C123 121.0(10) . . ?
C113 C112 H112 120.2 . . ?
C111 C112 C113 119.5(7) . . ?
C111 C112 H112 120.2 . . ?
C103 C110 H110 119.3 . . ?
C109 C110 C103 121.4(7) . . ?
C109 C110 H110 119.3 . . ?
C92 C118 H118 107.5 . . ?
C119 C118 C92 107.9(5) . . ?
C119 C118 H118 107.5 . . ?
C119 C118 C168 112.4(6) . . ?
C168 C118 C92 113.8(6) . . ?
C168 C118 H118 107.5 . . ?
C116 C115 C114 124.5(8) . . ?
C116 C115 C139 117.4(8) . . ?
C139 C115 C114 118.1(7) . . ?
C90 C122 H122 119.8 . . ?
C90 C122 C157 120.4(8) . . ?
C157 C122 H122 119.8 . . ?
C108 C109 H109 119.2 . . ?
C110 C109 C108 121.6(7) . . ?
C110 C109 H109 119.2 . . ?
C80 C130 H130 120.1 . . ?
C131 C130 C80 119.8(6) . . ?
C131 C130 H130 120.1 . . ?
C129 C128 C127 121.7(7) . . ?
C129 C128 H128 119.1 . . ?
C127 C128 H128 119.1 . . ?
C119 C120 H120 120.4 . . ?
C119 C120 C160 119.2(9) . . ?
C160 C120 H120 120.4 . . ?
C127 C126 H126 119.8 . . ?
C166 C126 C127 120.3(8) . . ?
C166 C126 H126 119.8 . . ?
C116 C117 H117 119.6 . . ?
C141 C117 H117 119.6 . . ?
C141 C117 C116 120.8(11) . . ?
C119 C121 H121 119.6 . . ?
C158 C121 H121 119.6 . . ?
C158 C121 C119 120.8(11) . . ?
C134 C136 H136 119.6 . . ?
C134 C136 C137 120.8(8) . . ?
C137 C136 H136 119.6 . . ?
C136 C137 H137 119.9 . . ?
C163 C137 C136 120.2(10) . . ?
C163 C137 H137 119.9 . . ?
C115 C116 C117 121.6(10) . . ?
C115 C116 H116 119.2 . . ?
C117 C116 H116 119.2 . . ?
C134 C135 H135 119.4 . . ?
C162 C135 C134 121.2(9) . . ?
C162 C135 H135 119.4 . . ?
C90 C123 H123 119.4 . . ?
C124 C123 C90 121.1(8) . . ?
C124 C123 H123 119.4 . . ?
C120 C119 C118 122.4(8) . . ?
C120 C119 C121 117.7(8) . . ?
C121 C119 C118 119.9(8) . . ?
C82 C152 H152 107.2 . . ?
C148 C152 C82 111.8(9) . . ?
C148 C152 H152 107.2 . . ?
C170 C152 C82 109.8(6) . . ?
C170 C152 H152 107.2 . . ?
C170 C152 C148 113.3(8) . . ?
C122 C157 H157 119.5 . . ?
C156 C157 C122 121.1(9) . . ?
C156 C157 H157 119.5 . . ?
C124 C156 C157 118.5(9) . . ?
C124 C156 H156 120.8 . . ?
C157 C156 H156 120.8 . . ?
C115 C139 H139 119.7 . . ?
C115 C139 C140 120.6(9) . . ?
C140 C139 H139 119.7 . . ?
C114 C155 H15A 107.9 . . ?
C114 C155 H15B 107.9 . . ?
C114 C155 H15C 109.6 . . ?
C114 C155 H15D 109.6 . . ?
H15A C155 H15B 107.2 . . ?
H15C C155 H15D 108.1 . . ?
C3 C155 C114 117.7(12) . . ?
C3 C155 H15A 107.9 . . ?
C3 C155 H15B 107.9 . . ?
C3A C155 C114 110(2) . . ?
C3A C155 H15C 109.6 . . ?
C3A C155 H15D 109.6 . . ?
C117 C141 H141 120.8 . . ?
C140 C141 C117 118.4(12) . . ?
C140 C141 H141 120.8 . . ?
C152 C148 H14C 98.5 . . ?
C152 C148 H14D 98.5 . . ?
C152 C148 H14A 109.9 . . ?
C152 C148 H14B 109.9 . . ?
H14C C148 H14D 103.8 . . ?
H14A C148 H14B 108.3 . . ?
C0AA C148 C152 108.9(13) . . ?
C0AA C148 H14A 109.9 . . ?
C0AA C148 H14B 109.9 . . ?
C0AB C148 C152 152(3) . . ?
C0AB C148 H14C 98.5 . . ?
C0AB C148 H14D 98.5 . . ?
C138 C143 H143 118.0 . . ?
C138 C143 C144 124.1(10) . . ?
C144 C143 H143 118.0 . . ?
C139 C140 H140 119.5 . . ?
C141 C140 C139 121.1(12) . . ?
C141 C140 H140 119.5 . . ?
C138 C147 H147 120.4 . . ?
C138 C147 C146 119.3(11) . . ?
C146 C147 H147 120.4 . . ?
C143 C144 H144 119.4 . . ?
C145 C144 C143 121.1(12) . . ?
C145 C144 H144 119.4 . . ?
C147 C146 H146 119.5 . . ?
C145 C146 C147 120.9(12) . . ?
C145 C146 H146 119.5 . . ?
C144 C145 C146 119.1(12) . . ?
C144 C145 H145 120.5 . . ?
C146 C145 H145 120.5 . . ?
C160 C159 H159 120.3 . . ?
C158 C159 H159 120.3 . . ?
C158 C159 C160 119.5(12) . . ?
C135 C162 H162 119.6 . . ?
C163 C162 C135 120.8(9) . . ?
C163 C162 H162 119.6 . . ?
C89 C161 H16A 109.5 . . ?
C89 C161 H16B 109.5 . . ?
C89 C161 H16C 109.5 . . ?
H16A C161 H16B 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
C137 C163 H163 120.2 . . ?
C162 C163 C137 119.7(9) . . ?
C162 C163 H163 120.2 . . ?
C120 C160 H160 119.7 . . ?
C159 C160 C120 120.6(11) . . ?
C159 C160 H160 119.7 . . ?
C121 C158 H158 119.0 . . ?
C159 C158 C121 122.1(13) . . ?
C159 C158 H158 119.0 . . ?
C118 C168 H16D 109.0 . . ?
C118 C168 H16E 109.0 . . ?
H16D C168 H16E 107.8 . . ?
C169 C168 C118 112.9(8) . . ?
C169 C168 H16D 109.0 . . ?
C169 C168 H16E 109.0 . . ?
C125 C166 H166 120.7 . . ?
C126 C166 C125 118.7(8) . . ?
C126 C166 H166 120.7 . . ?
C168 C169 H16F 109.5 . . ?
C168 C169 H16G 109.5 . . ?
C168 C169 H16H 109.5 . . ?
H16F C169 H16G 109.5 . . ?
H16F C169 H16H 109.5 . . ?
H16G C169 H16H 109.5 . . ?
C133 C167 H16I 109.5 . . ?
C133 C167 H16J 109.5 . . ?
C133 C167 H16K 109.5 . . ?
H16I C167 H16J 109.5 . . ?
H16I C167 H16K 109.5 . . ?
H16J C167 H16K 109.5 . . ?
C155 C3 H3A 109.5 . . ?
C155 C3 H3B 109.5 . . ?
C155 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C155 C3A H3AA 109.5 . . ?
C155 C3A H3AB 109.5 . . ?
C155 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C148 C0AA H0AA 109.5 . . ?
C148 C0AA H0AB 109.5 . . ?
C148 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C172 C170 C152 122.0(10) . . ?
C171 C170 C152 121.3(10) . . ?
C171 C170 C172 116.5(10) . . ?
C170 C172 H172 119.9 . . ?
C170 C172 C175 120.3(13) . . ?
C175 C172 H172 119.9 . . ?
C170 C171 H171 118.6 . . ?
C170 C171 C173 122.7(12) . . ?
C173 C171 H171 118.6 . . ?
C171 C173 H173 121.2 . . ?
C174 C173 C171 117.6(15) . . ?
C174 C173 H173 121.2 . . ?
C173 C174 H174 117.2 . . ?
C173 C174 C175 126(2) . . ?
C175 C174 H174 117.2 . . ?
C172 C175 H175 121.4 . . ?
C174 C175 C172 117.2(16) . . ?
C174 C175 H175 121.4 . . ?
C148 C0AB H0AD 109.5 . . ?
C148 C0AB H0AE 109.5 . . ?
C148 C0AB H0AF 109.5 . . ?
H0AD C0AB H0AE 109.5 . . ?
H0AD C0AB H0AF 109.5 . . ?
H0AE C0AB H0AF 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 O6 C67 O5 25.1(11) . . . . ?
Sm1 O6 C67 C81 -153.5(5) . . . . ?
Sm1 O2 C50 O1 11.8(11) . . . . ?
Sm1 O2 C50 C114 -164.1(5) . . . . ?
Sm1 O9 C95 O10 2.1(7) . . . . ?
Sm1 O9 C95 C97 178.3(5) . . . . ?
Sm1 O7 C92 O8 7.2(6) . . . . ?
Sm1 O7 C92 C118 -172.2(5) . . . . ?
Sm1 O3 C86 Sm2 175.1(16) . . . . ?
Sm1 O3 C86 O4 171.7(11) . . . . ?
Sm1 O3 C86 C88 -8.0(19) . . . . ?
Sm1 O10 C95 O9 -2.1(7) . . . . ?
Sm1 O10 C95 C97 -178.3(5) . . . . ?
Sm1 N3 C113 C112 179.4(5) . . . . ?
Sm1 O8 C92 O7 -7.5(7) . . . . ?
Sm1 O8 C92 C118 172.0(5) . . . . ?
Sm1 N4 C105 C106 -179.4(6) . . . . ?
Sm2 O1 C50 O2 -32.1(12) . . . . ?
Sm2 O1 C50 C114 143.9(5) . . . . ?
Sm2 O9 C95 Sm1 -165.7(12) . . . . ?
Sm2 O9 C95 O10 -163.6(8) . . . . ?
Sm2 O9 C95 C97 12.6(16) . . . . ?
Sm2 O3 C86 O4 -3.5(6) . . . . ?
Sm2 O3 C86 C88 176.9(5) . . . . ?
Sm2 O4 C86 O3 3.7(7) . . . . ?
Sm2 O4 C86 C88 -176.6(5) . . . . ?
Sm2 O11 C82 O12 -12.8(7) . . . . ?
Sm2 O11 C82 C152 162.4(6) . . . . ?
Sm2 N2 C132 C131 -176.5(5) . . . . ?
Sm2 O12 C82 O11 12.9(8) . . . . ?
Sm2 O12 C82 C152 -162.3(6) . . . . ?
Sm2 N1 C77 C78 0.1(8) . . . . ?
Sm2 N1 C77 C127 178.9(5) . . . . ?
Sm2 N1 C125 C166 -177.4(7) . . . . ?
Sm2 C82 C152 C148 136(2) . . . . ?
Sm2 C82 C152 C170 9(3) . . . . ?
O1 C50 C114 C115 140.0(7) . . . . ?
O1 C50 C114 C155 -90.5(8) . . . . ?
O6 C67 O5 Sm2 -4.8(11) . . . . ?
O6 C67 C81 C134 -178.2(6) . . . . ?
O6 C67 C81 C133 -50.2(9) . . . . ?
O2 C50 C114 C115 -43.7(9) . . . . ?
O2 C50 C114 C155 85.8(8) . . . . ?
C50 C114 C115 C116 108.9(8) . . . . ?
C50 C114 C115 C139 -72.3(8) . . . . ?
C50 C114 C155 C3 160.0(12) . . . . ?
C50 C114 C155 C3A 94(3) . . . . ?
C67 C81 C134 C136 69.4(8) . . . . ?
C67 C81 C134 C135 -113.9(7) . . . . ?
C67 C81 C133 C167 169.1(8) . . . . ?
O5 C67 C81 C134 3.1(9) . . . . ?
O5 C67 C81 C133 131.1(7) . . . . ?
O9 C95 C97 C98 -105.8(7) . . . . ?
O9 C95 C97 C138 127.1(7) . . . . ?
C101 C103 C111 C112 -2.4(10) . . . . ?
C101 C103 C110 C109 0.2(11) . . . . ?
C101 N3 C113 C112 -1.9(10) . . . . ?
C101 C102 N4 Sm1 -1.9(7) . . . . ?
C101 C102 N4 C105 177.4(6) . . . . ?
C101 C102 C108 C107 -178.9(6) . . . . ?
C101 C102 C108 C109 -0.1(9) . . . . ?
C78 N2 C132 C131 2.8(10) . . . . ?
C78 C80 C129 C128 -2.8(11) . . . . ?
C78 C80 C130 C131 3.4(10) . . . . ?
C78 C77 C127 C128 -3.9(10) . . . . ?
C78 C77 C127 C126 176.5(7) . . . . ?
O7 C92 C118 C119 -82.7(8) . . . . ?
O7 C92 C118 C168 42.9(9) . . . . ?
C103 C101 N3 Sm1 179.5(4) . . . . ?
C103 C101 N3 C113 0.8(8) . . . . ?
C103 C101 C102 N4 -178.3(5) . . . . ?
C103 C101 C102 C108 0.4(9) . . . . ?
C103 C111 C112 C113 1.4(11) . . . . ?
C103 C110 C109 C108 0.0(12) . . . . ?
O3 C86 C88 C90 104.2(7) . . . . ?
O3 C86 C88 C89 -127.3(6) . . . . ?
O10 C95 C97 C98 70.5(8) . . . . ?
O10 C95 C97 C138 -56.6(9) . . . . ?
N3 C101 C103 C111 1.4(9) . . . . ?
N3 C101 C103 C110 -180.0(6) . . . . ?
N3 C101 C102 N4 1.3(8) . . . . ?
N3 C101 C102 C108 179.9(6) . . . . ?
N3 C113 C112 C111 0.9(11) . . . . ?
O8 C92 C118 C119 97.9(7) . . . . ?
O8 C92 C118 C168 -136.6(7) . . . . ?
O4 C86 C88 C90 -75.5(8) . . . . ?
O4 C86 C88 C89 53.0(8) . . . . ?
O11 C82 C152 C148 45.1(11) . . . . ?
O11 C82 C152 C170 -81.6(10) . . . . ?
N2 C78 C80 C129 179.8(6) . . . . ?
N2 C78 C80 C130 -0.5(10) . . . . ?
N2 C78 C77 N1 2.3(9) . . . . ?
N2 C78 C77 C127 -176.5(6) . . . . ?
N2 C132 C131 C130 0.1(11) . . . . ?
O12 C82 C152 C148 -139.5(9) . . . . ?
O12 C82 C152 C170 93.8(9) . . . . ?
N1 C77 C127 C128 177.4(6) . . . . ?
N1 C77 C127 C126 -2.2(11) . . . . ?
N1 C125 C166 C126 -0.5(15) . . . . ?
C95 C97 C98 C99 51.1(8) . . . . ?
C95 C97 C138 C143 75.4(11) . . . . ?
C95 C97 C138 C147 -109.9(9) . . . . ?
C80 C78 N2 Sm2 176.8(5) . . . . ?
C80 C78 N2 C132 -2.5(9) . . . . ?
C80 C78 C77 N1 -178.0(6) . . . . ?
C80 C78 C77 C127 3.2(9) . . . . ?
C80 C129 C128 C127 2.1(12) . . . . ?
C90 C122 C157 C156 0.1(13) . . . . ?
C81 C67 O5 Sm2 173.8(4) . . . . ?
C81 C134 C136 C137 175.4(7) . . . . ?
C81 C134 C135 C162 -176.8(7) . . . . ?
C102 C101 C103 C111 -179.1(6) . . . . ?
C102 C101 C103 C110 -0.4(9) . . . . ?
C102 C101 N3 Sm1 -0.1(7) . . . . ?
C102 C101 N3 C113 -178.8(6) . . . . ?
C102 N4 C105 C106 1.4(10) . . . . ?
C102 C108 C107 C106 1.8(11) . . . . ?
C102 C108 C109 C110 -0.1(11) . . . . ?
C92 C118 C119 C120 81.3(9) . . . . ?
C92 C118 C119 C121 -99.5(8) . . . . ?
C92 C118 C168 C169 66.3(10) . . . . ?
C97 C138 C143 C144 177.0(11) . . . . ?
C97 C138 C147 C146 -177.0(10) . . . . ?
C98 C97 C138 C143 -51.2(12) . . . . ?
C98 C97 C138 C147 123.5(9) . . . . ?
C77 C78 N2 Sm2 -3.5(7) . . . . ?
C77 C78 N2 C132 177.2(6) . . . . ?
C77 C78 C80 C129 0.1(9) . . . . ?
C77 C78 C80 C130 179.8(6) . . . . ?
C77 N1 C125 C166 -0.4(13) . . . . ?
C77 C127 C128 C129 1.3(12) . . . . ?
C77 C127 C126 C166 1.3(13) . . . . ?
C82 C152 C148 C0AA 84.3(13) . . . . ?
C82 C152 C148 C0AB 177(5) . . . . ?
C82 C152 C170 C172 -113.8(9) . . . . ?
C82 C152 C170 C171 70.8(11) . . . . ?
C88 C90 C122 C157 177.7(7) . . . . ?
C88 C90 C123 C124 -177.3(7) . . . . ?
N4 C102 C108 C107 -0.3(10) . . . . ?
N4 C102 C108 C109 178.5(6) . . . . ?
N4 C105 C106 C107 0.1(12) . . . . ?
C132 C131 C130 C80 -3.3(11) . . . . ?
C134 C81 C133 C167 -61.9(10) . . . . ?
C134 C136 C137 C163 2.8(13) . . . . ?
C134 C135 C162 C163 0.0(13) . . . . ?
C129 C80 C130 C131 -176.9(7) . . . . ?
C111 C103 C110 C109 178.8(7) . . . . ?
C127 C126 C166 C125 -0.1(15) . . . . ?
C105 C106 C107 C108 -1.7(12) . . . . ?
C125 N1 C77 C78 -177.0(7) . . . . ?
C125 N1 C77 C127 1.8(10) . . . . ?
C114 C115 C116 C117 -179.3(8) . . . . ?
C114 C115 C139 C140 179.6(8) . . . . ?
C108 C102 N4 Sm1 179.5(5) . . . . ?
C108 C102 N4 C105 -1.2(9) . . . . ?
C138 C97 C98 C99 179.3(6) . . . . ?
C138 C143 C144 C145 -2(2) . . . . ?
C138 C147 C146 C145 1(2) . . . . ?
C107 C108 C109 C110 178.6(7) . . . . ?
C133 C81 C134 C136 -57.8(9) . . . . ?
C133 C81 C134 C135 119.0(8) . . . . ?
C110 C103 C111 C112 179.0(7) . . . . ?
C115 C114 C155 C3 -71.9(14) . . . . ?
C115 C114 C155 C3A -137(3) . . . . ?
C115 C139 C140 C141 0.3(16) . . . . ?
C122 C90 C88 C86 116.4(7) . . . . ?
C122 C90 C88 C89 -8.3(9) . . . . ?
C122 C90 C123 C124 1.5(11) . . . . ?
C122 C157 C156 C124 0.4(14) . . . . ?
C109 C108 C107 C106 -176.9(7) . . . . ?
C130 C80 C129 C128 177.6(7) . . . . ?
C128 C127 C126 C166 -178.2(9) . . . . ?
C126 C127 C128 C129 -179.1(8) . . . . ?
C117 C141 C140 C139 0.6(19) . . . . ?
C136 C134 C135 C162 0.1(11) . . . . ?
C136 C137 C163 C162 -2.8(15) . . . . ?
C116 C115 C139 C140 -1.5(12) . . . . ?
C116 C117 C141 C140 -0.2(19) . . . . ?
C135 C134 C136 C137 -1.4(11) . . . . ?
C135 C162 C163 C137 1.4(15) . . . . ?
C123 C90 C88 C86 -64.8(8) . . . . ?
C123 C90 C88 C89 170.5(6) . . . . ?
C123 C90 C122 C157 -1.1(11) . . . . ?
C123 C124 C156 C157 0.0(14) . . . . ?
C119 C118 C168 C169 -170.6(8) . . . . ?
C119 C120 C160 C159 3.1(14) . . . . ?
C119 C121 C158 C159 1.7(19) . . . . ?
C152 C170 C172 C175 -176.1(10) . . . . ?
C152 C170 C171 C173 175.3(9) . . . . ?
C156 C124 C123 C90 -1.0(13) . . . . ?
C139 C115 C116 C117 1.9(12) . . . . ?
C155 C114 C115 C116 -16.2(10) . . . . ?
C155 C114 C115 C139 162.6(8) . . . . ?
C141 C117 C116 C115 -1.1(16) . . . . ?
C148 C152 C170 C172 120.4(11) . . . . ?
C148 C152 C170 C171 -55.0(12) . . . . ?
C143 C138 C147 C146 -1.9(16) . . . . ?
C143 C144 C145 C146 1(2) . . . . ?
C147 C138 C143 C144 2.0(19) . . . . ?
C147 C146 C145 C144 -1(2) . . . . ?
C161 C89 C88 C90 -173.0(7) . . . . ?
C161 C89 C88 C86 61.8(8) . . . . ?
C160 C120 C119 C118 177.7(7) . . . . ?
C160 C120 C119 C121 -1.5(11) . . . . ?
C160 C159 C158 C121 0(2) . . . . ?
C158 C121 C119 C118 180.0(9) . . . . ?
C158 C121 C119 C120 -0.8(13) . . . . ?
C158 C159 C160 C120 -2.3(19) . . . . ?
C168 C118 C119 C120 -45.1(10) . . . . ?
C168 C118 C119 C121 134.1(8) . . . . ?
C170 C152 C148 C0AA -151.0(10) . . . . ?
C170 C152 C148 C0AB -59(5) . . . . ?
C170 C172 C175 C174 1(2) . . . . ?
C170 C171 C173 C174 1.0(18) . . . . ?
C172 C170 C171 C173 -0.3(15) . . . . ?
C171 C170 C172 C175 -0.5(15) . . . . ?
C171 C173 C174 C175 -1(2) . . . . ?
C173 C174 C175 C172 0(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 1413802'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;
_audit_creation_date             2015-09-01
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.08.17 svn.r3210 for OlexSys, GUI svn.r5083)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H82 Eu2 N4 O12'
_chemical_formula_sum            'C84 H82 Eu2 N4 O12'
_chemical_formula_weight         1643.45
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.7972(17)
_cell_length_b                   23.189(3)
_cell_length_c                   13.4405(18)
_cell_angle_alpha                90
_cell_angle_beta                 109.241(3)
_cell_angle_gamma                90
_cell_volume                     3765.8(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9742
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.82
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6837
_exptl_absorpt_correction_T_max  0.7255
_exptl_absorpt_process_details   CrystalClear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            55881
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.256
_diffrn_reflns_theta_max         24.256
_diffrn_reflns_theta_min         3.086
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                11356
_reflns_number_total             11998
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.593
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 
;
 Flack x determined using 5258 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     912
_refine_ls_number_reflns         11998
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.241
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+11.7581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0829
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C62-C114
 1.4 with sigma of 0.01
 C62-C114
 1.41 with sigma of 0.02
 C4A-C126 \\sim C126-C4
 with sigma of 0.02
3. Rigid bond restraints
 C84, C85
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C115, C116, C117, C118
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3, C127
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(H12H)=Sof(H12I)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=1-FVAR(1)
 Sof(H12F)=Sof(H12G)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C43(H43), C52(H52), C61(H61), C66(H66), C96(H96), C83(H83)
6.b Secondary CH2 refined with riding coordinates:
 C67(H67A,H67B), C45(H45A,H45B), C78(H78A,H78B), C100(H10A,H10B), C127(H12A,
 H12B), C126(H12F,H12G), C126(H12H,H12I)
6.c Aromatic/amide H refined with riding coordinates:
 C39(H39), C68(H68), C106(H106), C107(H107), C104(H104), C105(H105), C49(H49),
 C48(H48), C50(H50), C51(H51), C57(H57), C46(H46), C69(H69), C77(H77), C75(H75),
  C70(H70), C86(H86), C76(H76), C72(H72), C73(H73), C85(H85), C115(H115),
 C117(H117), C116(H116), C118(H118), C92(H92), C88(H88), C87(H87), C99(H99),
 C91(H91), C98(H98), C90(H90), C109(H109), C120(H120), C110(H110), C119(H119),
 C121(H121), C122(H122), C125(H125), C108(H108), C114(H114), C124(H124),
 C111(H111), C113(H113), C131(H131), C130(H130)
6.d Fitted hexagon refined as free rotating group:
 C68(C106,C103,C107,C104,C105), C85(C84,C115,C117,C116,C118)
6.e Idealised Me refined as rotating group:
 C79(H79A,H79B,H79C), C123(H12C,H12D,H12E), C129(H12J,H12K,H12L), C128(H12M,
 H12N,H12O), C4(H4A,H4B,H4C), C4A(H4AA,H4AB,H4AC), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.09798(3) 0.33268(2) 0.87664(3) 0.03140(11) Uani 1 1 d . . . . .
Eu2 Eu 0.41171(3) 0.33823(2) 1.06453(3) 0.03494(12) Uani 1 1 d . . . . .
O3 O 0.1362(6) 0.2627(3) 1.0124(6) 0.0394(17) Uani 1 1 d . . . . .
O1 O 0.1927(5) 0.4135(3) 0.8364(6) 0.0448(17) Uani 1 1 d . . . . .
O2 O 0.3728(6) 0.4067(3) 0.9274(6) 0.049(2) Uani 1 1 d . . . . .
O4 O 0.3177(5) 0.2564(3) 1.1035(5) 0.0401(16) Uani 1 1 d . . . . .
C32 C 0.2877(8) 0.4324(5) 0.8680(8) 0.041(2) Uani 1 1 d . . . . .
C35 C 0.2201(9) 0.2381(4) 1.0752(8) 0.039(2) Uani 1 1 d . . . . .
C38 C 0.6975(7) 0.3381(7) 1.1064(7) 0.044(2) Uani 1 1 d . . . . .
N1 N 0.6061(6) 0.3705(4) 1.0595(7) 0.042(2) Uani 1 1 d . . . . .
N2 N 0.5809(7) 0.2741(4) 1.1642(8) 0.050(2) Uani 1 1 d . . . . .
C40 C 0.8011(8) 0.3523(5) 1.0996(9) 0.054(3) Uani 1 1 d . . . . .
C41 C 0.6839(8) 0.2878(5) 1.1633(8) 0.047(3) Uani 1 1 d . . . . .
C39 C 0.6204(10) 0.4184(5) 1.0108(10) 0.056(3) Uani 1 1 d . . . . .
H39 H 0.5592 0.4419 0.9807 0.067 Uiso 1 1 calc R . . . .
O8 O 0.2342(5) 0.3757(3) 1.0478(5) 0.0369(15) Uani 1 1 d . . . . .
C56 C -0.1889(6) 0.3419(5) 0.8228(7) 0.036(2) Uani 1 1 d . . . . .
O7 O 0.0594(5) 0.3937(3) 1.0148(6) 0.0441(17) Uani 1 1 d . . . . .
O5 O 0.2724(5) 0.2948(3) 0.8898(5) 0.0370(16) Uani 1 1 d . . . . .
O6 O 0.4501(5) 0.2758(3) 0.9326(6) 0.0456(18) Uani 1 1 d . . . . .
C64 C 0.3516(8) 0.2696(4) 0.8717(8) 0.034(2) Uani 1 1 d . . . . .
N3 N -0.1039(6) 0.3069(4) 0.8717(7) 0.0393(19) Uani 1 1 d . . . . .
C59 C 0.1579(9) 0.3998(4) 1.0712(9) 0.035(2) Uani 1 1 d . . . . .
N4 N -0.0637(7) 0.4039(4) 0.7758(7) 0.042(2) Uani 1 1 d . . . . .
C43 C 0.1974(9) 0.1786(5) 1.1135(9) 0.047(3) Uani 1 1 d . . . . .
H43 H 0.1718 0.1538 1.0511 0.057 Uiso 1 1 calc R . . . .
C68 C 0.3283(8) 0.3361(4) 0.5624(7) 0.093(4) Uani 1 1 d . . . . .
H68 H 0.2894 0.3690 0.5315 0.111 Uiso 1 1 calc R . . . .
C106 C 0.3044(6) 0.3091(4) 0.6447(6) 0.067(3) Uani 1 1 d G . . . .
H106 H 0.2496 0.3238 0.6688 0.080 Uiso 1 1 calc R . . . .
C103 C 0.3625(6) 0.2599(3) 0.6909(5) 0.051(3) Uani 1 1 d G . . . .
C107 C 0.4445(6) 0.2379(3) 0.6548(7) 0.072(4) Uani 1 1 d G . . . .
H107 H 0.4834 0.2050 0.6857 0.086 Uiso 1 1 calc R . . . .
C104 C 0.4683(7) 0.2649(5) 0.5726(7) 0.086(5) Uani 1 1 d G . . . .
H104 H 0.5232 0.2502 0.5484 0.104 Uiso 1 1 calc R . . . .
C105 C 0.4102(9) 0.3141(5) 0.5264(6) 0.106(7) Uani 1 1 d G . . . .
H105 H 0.4262 0.3322 0.4713 0.127 Uiso 1 1 calc R . . . .
C52 C 0.3099(10) 0.4948(5) 0.8431(10) 0.057(3) Uani 1 1 d . . . . .
H52 H 0.3891 0.4975 0.8529 0.069 Uiso 1 1 calc R . . . .
C55 C -0.1687(8) 0.3935(5) 0.7742(8) 0.041(2) Uani 1 1 d . . . . .
C61 C 0.1856(9) 0.4343(5) 1.1732(9) 0.051(3) Uani 1 1 d . . . . .
H61 H 0.2665 0.4373 1.2004 0.061 Uiso 1 1 calc R . . . .
C44 C 0.2958(9) 0.1498(4) 1.1889(10) 0.048(3) Uani 1 1 d . . . . .
C66 C 0.3278(9) 0.2297(5) 0.7762(9) 0.048(3) Uani 1 1 d . . . . .
H66 H 0.2475 0.2239 0.7481 0.057 Uiso 1 1 calc R . . . .
C49 C 0.8939(9) 0.3161(6) 1.1526(11) 0.070(4) Uani 1 1 d . . . . .
H49 H 0.9631 0.3247 1.1478 0.084 Uiso 1 1 calc R . . . .
C48 C 0.8829(10) 0.2707(7) 1.2080(11) 0.067(4) Uani 1 1 d . . . . .
H48 H 0.9448 0.2486 1.2427 0.081 Uiso 1 1 calc R . . . .
C50 C 0.8110(9) 0.4015(6) 1.0453(11) 0.062(4) Uani 1 1 d . . . . .
H50 H 0.8786 0.4114 1.0381 0.075 Uiso 1 1 calc R . . . .
C51 C 0.7201(9) 0.4353(6) 1.0024(10) 0.061(3) Uani 1 1 d . . . . .
H51 H 0.7254 0.4694 0.9678 0.073 Uiso 1 1 calc R . . . .
C47 C 0.7774(9) 0.2548(6) 1.2158(10) 0.057(3) Uani 1 1 d . . . . .
C62 C 0.1422(12) 0.4954(6) 1.1573(12) 0.066(4) Uani 1 1 d D . . . .
C67 C 0.3814(12) 0.1706(5) 0.8120(12) 0.067(4) Uani 1 1 d . . . . .
H67A H 0.3697 0.1460 0.7508 0.081 Uiso 1 1 calc R . . . .
H67B H 0.4606 0.1755 0.8453 0.081 Uiso 1 1 calc R . . . .
C57 C -0.0443(10) 0.4503(5) 0.7275(10) 0.058(3) Uani 1 1 d . . . . .
H57 H 0.0277 0.4574 0.7290 0.070 Uiso 1 1 calc R . . . .
C46 C 0.5721(11) 0.2297(6) 1.2189(11) 0.073(4) Uani 1 1 d . . . . .
H46 H 0.5018 0.2198 1.2192 0.088 Uiso 1 1 calc R . . . .
C45 C 0.1021(12) 0.1831(6) 1.1577(14) 0.076(5) Uani 1 1 d . . . . .
H45A H 0.0420 0.2045 1.1084 0.091 Uiso 1 1 calc R . . . .
H45B H 0.1269 0.2046 1.2233 0.091 Uiso 1 1 calc R . . . .
O12 O 0.0370(6) 0.2390(3) 0.7801(6) 0.0491(18) Uani 1 1 d . . . . .
O11 O 0.0445(6) 0.3156(3) 0.6871(6) 0.054(2) Uani 1 1 d . . . . .
O9 O 0.4604(7) 0.3521(4) 1.2558(6) 0.067(2) Uani 1 1 d . . . . .
C74 C -0.2968(7) 0.3294(6) 0.8185(8) 0.048(2) Uani 1 1 d . . . . .
O10 O 0.4695(7) 0.4291(4) 1.1662(8) 0.066(2) Uani 1 1 d . . . . .
C79 C 0.1930(10) 0.3406(8) 1.2738(9) 0.077(4) Uani 1 1 d . . . . .
H79A H 0.1740 0.3243 1.3313 0.116 Uiso 1 1 calc GR . . . .
H79B H 0.2719 0.3400 1.2903 0.116 Uiso 1 1 calc GR . . . .
H79C H 0.1589 0.3185 1.2111 0.116 Uiso 1 1 calc GR . . . .
C94 C 0.0197(8) 0.2642(5) 0.6931(8) 0.043(3) Uani 1 1 d . . . . .
C81 C 0.4913(10) 0.4032(7) 1.2531(11) 0.059(3) Uani 1 1 d . . . . .
C69 C -0.1265(11) 0.4887(5) 0.6749(11) 0.066(4) Uani 1 1 d . . . . .
H69 H -0.1095 0.5207 0.6415 0.079 Uiso 1 1 calc R . . . .
C77 C -0.1230(9) 0.2593(5) 0.9164(9) 0.047(3) Uani 1 1 d . . . . .
H77 H -0.0644 0.2347 0.9495 0.056 Uiso 1 1 calc R . . . .
C75 C -0.3163(8) 0.2793(6) 0.8689(10) 0.059(3) Uani 1 1 d . . . . .
H75 H -0.3868 0.2704 0.8701 0.071 Uiso 1 1 calc R . . . .
C70 C -0.2311(11) 0.4797(6) 0.6723(11) 0.069(4) Uani 1 1 d . . . . .
H70 H -0.2870 0.5055 0.6382 0.083 Uiso 1 1 calc R . . . .
C78 C 0.1524(11) 0.4019(6) 1.2562(10) 0.061(3) Uani 1 1 d . . . . .
H78A H 0.1806 0.4227 1.3223 0.073 Uiso 1 1 calc R . . . .
H78B H 0.0722 0.4018 1.2356 0.073 Uiso 1 1 calc R . . . .
C89 C 0.2495(10) 0.5098(5) 0.7309(10) 0.057(3) Uani 1 1 d . . . . .
C86 C 0.3466(10) 0.1709(6) 1.2897(11) 0.064(3) Uani 1 1 d . . . . .
H86 H 0.3224 0.2054 1.3097 0.077 Uiso 1 1 calc R . . . .
C76 C -0.2294(10) 0.2449(5) 0.9151(11) 0.060(3) Uani 1 1 d . . . . .
H76 H -0.2403 0.2109 0.9469 0.072 Uiso 1 1 calc R . . . .
C72 C -0.3656(10) 0.4158(6) 0.7198(11) 0.071(4) Uani 1 1 d . . . . .
H72 H -0.4237 0.4404 0.6853 0.086 Uiso 1 1 calc R . . . .
C71 C -0.2545(9) 0.4304(5) 0.7222(10) 0.055(3) Uani 1 1 d . . . . .
C96 C -0.0380(10) 0.2300(6) 0.5905(10) 0.061(3) Uani 1 1 d . . . . .
H96 H -0.0663 0.2583 0.5339 0.074 Uiso 1 1 calc R . . . .
C73 C -0.3868(9) 0.3685(6) 0.7654(11) 0.067(4) Uani 1 1 d . . . . .
H73 H -0.4587 0.3603 0.7634 0.080 Uiso 1 1 calc R . . . .
C85 C 0.7280(11) 0.4550(5) 1.3018(9) 0.100(6) Uani 1 1 d . U . . .
H85 H 0.6830 0.4777 1.2476 0.120 Uiso 1 1 calc R . . . .
C84 C 0.6826(9) 0.4250(5) 1.3672(9) 0.082(4) Uani 1 1 d G U . . .
C115 C 0.7498(15) 0.3909(5) 1.4483(9) 0.141(8) Uani 1 1 d G U . . .
H115 H 0.7194 0.3709 1.4921 0.169 Uiso 1 1 calc R . . . .
C117 C 0.8625(14) 0.3868(6) 1.4638(11) 0.182(12) Uani 1 1 d G U . . .
H117 H 0.9074 0.3641 1.5180 0.218 Uiso 1 1 calc R . . . .
C116 C 0.9079(8) 0.4168(8) 1.3983(15) 0.176(12) Uani 1 1 d G U . . .
H116 H 0.9832 0.4141 1.4087 0.212 Uiso 1 1 calc R . . . .
C118 C 0.8406(12) 0.4509(7) 1.3173(13) 0.136(8) Uani 1 1 d G U . . .
H118 H 0.8710 0.4709 1.2735 0.163 Uiso 1 1 calc R . . . .
C97 C 0.0480(10) 0.1951(6) 0.5645(10) 0.061(3) Uani 1 1 d . . . . .
C92 C 0.1069(17) 0.5594(9) 0.598(2) 0.113(7) Uani 1 1 d . . . . .
H92 H 0.0464 0.5843 0.5808 0.135 Uiso 1 1 calc R . . . .
C88 C 0.4331(14) 0.1413(9) 1.3614(15) 0.092(5) Uani 1 1 d . . . . .
H88 H 0.4634 0.1549 1.4300 0.110 Uiso 1 1 calc R . . . .
C87 C 0.3381(12) 0.0994(5) 1.1606(13) 0.078(4) Uani 1 1 d . . . . .
H87 H 0.3070 0.0844 1.0931 0.094 Uiso 1 1 calc R . . . .
C99 C 0.0831(12) 0.1438(7) 0.6107(13) 0.079(4) Uani 1 1 d . . . . .
H99 H 0.0557 0.1294 0.6618 0.094 Uiso 1 1 calc R . . . .
C91 C 0.1604(13) 0.5459(6) 0.6994(14) 0.085(4) Uani 1 1 d . . . . .
H91 H 0.1355 0.5619 0.7508 0.102 Uiso 1 1 calc R . . . .
C83 C 0.5624(14) 0.4321(8) 1.3548(13) 0.095(5) Uani 1 1 d . . . . .
H83 H 0.5496 0.4114 1.4133 0.113 Uiso 1 1 calc R . . . .
C98 C 0.0930(15) 0.2150(8) 0.4901(12) 0.095(5) Uani 1 1 d . . . . .
H98 H 0.0694 0.2503 0.4574 0.114 Uiso 1 1 calc R . . . .
C90 C 0.2851(15) 0.4871(7) 0.6542(13) 0.090(5) Uani 1 1 d . . . . .
H90 H 0.3454 0.4622 0.6729 0.108 Uiso 1 1 calc R . . . .
C100 C -0.1350(12) 0.1952(8) 0.5947(14) 0.093(5) Uani 1 1 d . . . . .
H10A H -0.1598 0.1712 0.5321 0.112 Uiso 1 1 calc R . . . .
H10B H -0.1104 0.1697 0.6551 0.112 Uiso 1 1 calc R . . . .
C109 C 0.2049(17) 0.1341(12) 0.508(2) 0.118(9) Uani 1 1 d . . . . .
H109 H 0.2586 0.1140 0.4898 0.141 Uiso 1 1 calc R . . . .
C120 C 0.7625(11) 0.2088(7) 1.2759(13) 0.080(5) Uani 1 1 d . . . . .
H120 H 0.8230 0.1870 1.3152 0.096 Uiso 1 1 calc R . . . .
C110 C 0.1626(15) 0.1118(8) 0.5800(18) 0.100(6) Uani 1 1 d . . . . .
H110 H 0.1854 0.0757 0.6092 0.121 Uiso 1 1 calc R . . . .
C119 C 0.6603(12) 0.1956(7) 1.2772(14) 0.096(6) Uani 1 1 d . . . . .
H119 H 0.6491 0.1645 1.3162 0.115 Uiso 1 1 calc R . . . .
C121 C 0.4266(16) 0.0718(7) 1.2332(19) 0.104(6) Uani 1 1 d . . . . .
H121 H 0.4540 0.0382 1.2133 0.125 Uiso 1 1 calc R . . . .
C122 C 0.4740(15) 0.0920(9) 1.3316(18) 0.101(7) Uani 1 1 d . . . . .
H122 H 0.5338 0.0729 1.3788 0.121 Uiso 1 1 calc R . . . .
C125 C 0.144(2) 0.5355(9) 0.5200(18) 0.121(9) Uani 1 1 d . . . . .
H125 H 0.1071 0.5435 0.4492 0.145 Uiso 1 1 calc R . . . .
C108 C 0.1689(19) 0.1852(13) 0.4643(18) 0.129(8) Uani 1 1 d . . . . .
H108 H 0.1977 0.2002 0.4146 0.155 Uiso 1 1 calc R . . . .
C127 C 0.290(2) 0.5318(8) 0.9269(16) 0.122(7) Uani 1 1 d . U . . .
H12A H 0.2104 0.5379 0.9078 0.146 Uiso 1 1 calc R . . . .
H12B H 0.3128 0.5103 0.9924 0.146 Uiso 1 1 calc R . . . .
C114 C 0.0317(13) 0.5080(8) 1.139(2) 0.133(9) Uani 1 1 d D . . . .
H114 H -0.0185 0.4780 1.1320 0.160 Uiso 1 1 calc R . . . .
C123 C 0.0589(15) 0.1242(8) 1.1778(18) 0.121(8) Uani 1 1 d . . . . .
H12C H 0.1014 0.1110 1.2471 0.181 Uiso 1 1 calc GR . . . .
H12D H 0.0656 0.0970 1.1263 0.181 Uiso 1 1 calc GR . . . .
H12E H -0.0175 0.1275 1.1728 0.181 Uiso 1 1 calc GR . . . .
C124 C 0.233(2) 0.5004(10) 0.5489(17) 0.122(7) Uani 1 1 d . . . . .
H124 H 0.2598 0.4852 0.4980 0.146 Uiso 1 1 calc R . . . .
C111 C 0.2102(18) 0.5421(7) 1.1730(17) 0.118(7) Uani 1 1 d . . . . .
H111 H 0.2860 0.5370 1.1884 0.142 Uiso 1 1 calc R . . . .
C113 C -0.004(2) 0.5631(8) 1.132(2) 0.145(10) Uani 1 1 d . . . . .
H113 H -0.0800 0.5691 1.1168 0.174 Uiso 1 1 calc R . . . .
C126 C 0.5296(18) 0.4947(10) 1.362(2) 0.160(11) Uani 1 1 d D . . . .
H12F H 0.5931 0.5165 1.4051 0.192 Uiso 0.65(4) 1 calc R . P A 1
H12G H 0.5043 0.5118 1.2922 0.192 Uiso 0.65(4) 1 calc R . P A 1
H12H H 0.5394 0.5107 1.2990 0.192 Uiso 0.35(4) 1 calc R . P A 2
H12I H 0.4501 0.4911 1.3445 0.192 Uiso 0.35(4) 1 calc R . P A 2
C129 C 0.3345(16) 0.1417(7) 0.8878(16) 0.103(6) Uani 1 1 d . . . . .
H12J H 0.3705 0.1564 0.9575 0.155 Uiso 1 1 calc GR . . . .
H12K H 0.3464 0.1008 0.8871 0.155 Uiso 1 1 calc GR . . . .
H12L H 0.2565 0.1493 0.8673 0.155 Uiso 1 1 calc GR . . . .
C128 C -0.2306(15) 0.2288(10) 0.6017(18) 0.138(9) Uani 1 1 d . . . . .
H12M H -0.2051 0.2579 0.6551 0.207 Uiso 1 1 calc GR . . . .
H12N H -0.2812 0.2035 0.6194 0.207 Uiso 1 1 calc GR . . . .
H12O H -0.2675 0.2469 0.5351 0.207 Uiso 1 1 calc GR . . . .
C131 C 0.166(3) 0.5988(9) 1.166(2) 0.154(10) Uani 1 1 d . . . . .
H131 H 0.2120 0.6306 1.1752 0.185 Uiso 1 1 calc R . . . .
C130 C 0.056(3) 0.6065(9) 1.1456(19) 0.132(9) Uani 1 1 d . . . . .
H130 H 0.0266 0.6434 1.1414 0.159 Uiso 1 1 calc R . . . .
C4 C 0.445(3) 0.497(2) 1.407(3) 0.19(3) Uani 0.65(4) 1 d D . P A 1
H4A H 0.4132 0.4593 1.4045 0.290 Uiso 0.65(4) 1 calc GR . P A 1
H4B H 0.3888 0.5235 1.3673 0.290 Uiso 0.65(4) 1 calc GR . P A 1
H4C H 0.4749 0.5097 1.4784 0.290 Uiso 0.65(4) 1 calc GR . P A 1
C4A C 0.550(6) 0.542(3) 1.426(6) 0.17(4) Uani 0.35(4) 1 d D . P A 2
H4AA H 0.4820 0.5554 1.4331 0.254 Uiso 0.35(4) 1 calc GR . P A 2
H4AB H 0.5821 0.5718 1.3959 0.254 Uiso 0.35(4) 1 calc GR . P A 2
H4AC H 0.6006 0.5317 1.4941 0.254 Uiso 0.35(4) 1 calc GR . P A 2
C3 C 0.342(3) 0.5871(12) 0.947(2) 0.202(12) Uani 1 1 d . U . . .
H3A H 0.4191 0.5829 0.9536 0.302 Uiso 1 1 calc GR . . . .
H3B H 0.3364 0.6028 1.0107 0.302 Uiso 1 1 calc GR . . . .
H3C H 0.3072 0.6126 0.8891 0.302 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 Eu2 3.9787(7) . ?
Eu1 O3 2.370(7) . ?
Eu1 O1 2.389(6) . ?
Eu1 O8 2.586(7) . ?
Eu1 O7 2.510(7) . ?
Eu1 O5 2.350(6) . ?
Eu1 N3 2.631(8) . ?
Eu1 C59 2.920(10) . ?
Eu1 N4 2.645(8) . ?
Eu1 O12 2.519(7) . ?
Eu1 O11 2.442(7) . ?
Eu1 C94 2.825(11) . ?
Eu2 O2 2.359(8) . ?
Eu2 O4 2.394(6) . ?
Eu2 N1 2.620(8) . ?
Eu2 N2 2.605(9) . ?
Eu2 O8 2.373(6) . ?
Eu2 O5 2.636(7) . ?
Eu2 O6 2.460(7) . ?
Eu2 C64 2.921(10) . ?
Eu2 O9 2.458(8) . ?
Eu2 O10 2.488(9) . ?
Eu2 C81 2.834(12) . ?
O3 C35 1.262(12) . ?
O1 C32 1.229(12) . ?
O2 C32 1.267(12) . ?
O4 C35 1.255(12) . ?
C32 C52 1.532(15) . ?
C35 C43 1.534(14) . ?
C38 N1 1.357(14) . ?
C38 C40 1.398(13) . ?
C38 C41 1.437(18) . ?
N1 C39 1.333(15) . ?
N2 C41 1.361(13) . ?
N2 C46 1.291(16) . ?
C40 C49 1.438(16) . ?
C40 C50 1.382(17) . ?
C41 C47 1.399(15) . ?
C39 H39 0.9300 . ?
C39 C51 1.374(15) . ?
O8 C59 1.251(11) . ?
C56 N3 1.343(12) . ?
C56 C55 1.426(16) . ?
C56 C74 1.393(12) . ?
O7 C59 1.247(12) . ?
O5 C64 1.262(11) . ?
O6 C64 1.265(12) . ?
C64 C66 1.528(14) . ?
N3 C77 1.318(13) . ?
C59 C61 1.524(15) . ?
N4 C55 1.360(13) . ?
N4 C57 1.321(14) . ?
C43 H43 0.9800 . ?
C43 C44 1.489(15) . ?
C43 C45 1.526(17) . ?
C68 H68 0.9300 . ?
C68 C106 1.3900 . ?
C68 C105 1.3900 . ?
C106 H106 0.9300 . ?
C106 C103 1.3900 . ?
C103 C107 1.3900 . ?
C103 C66 1.529(13) . ?
C107 H107 0.9300 . ?
C107 C104 1.3900 . ?
C104 H104 0.9300 . ?
C104 C105 1.3900 . ?
C105 H105 0.9300 . ?
C52 H52 0.9800 . ?
C52 C89 1.492(17) . ?
C52 C127 1.51(2) . ?
C55 C71 1.386(14) . ?
C61 H61 0.9800 . ?
C61 C62 1.512(18) . ?
C61 C78 1.517(17) . ?
C44 C86 1.385(18) . ?
C44 C87 1.391(16) . ?
C66 H66 0.9800 . ?
C66 C67 1.539(16) . ?
C49 H49 0.9300 . ?
C49 C48 1.324(18) . ?
C48 H48 0.9300 . ?
C48 C47 1.436(17) . ?
C50 H50 0.9300 . ?
C50 C51 1.362(18) . ?
C51 H51 0.9300 . ?
C47 C120 1.39(2) . ?
C62 C114 1.385(12) . ?
C62 C111 1.36(2) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C129 1.50(2) . ?
C57 H57 0.9300 . ?
C57 C69 1.383(16) . ?
C46 H46 0.9300 . ?
C46 C119 1.388(18) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C123 1.53(2) . ?
O12 C94 1.260(13) . ?
O11 C94 1.243(13) . ?
O9 C81 1.254(16) . ?
C74 C75 1.408(18) . ?
C74 C73 1.455(17) . ?
O10 C81 1.261(16) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C79 C78 1.51(2) . ?
C94 C96 1.551(15) . ?
C81 C83 1.526(19) . ?
C69 H69 0.9300 . ?
C69 C70 1.344(19) . ?
C77 H77 0.9300 . ?
C77 C76 1.396(15) . ?
C75 H75 0.9300 . ?
C75 C76 1.343(17) . ?
C70 H70 0.9300 . ?
C70 C71 1.405(19) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C89 C91 1.363(18) . ?
C89 C90 1.36(2) . ?
C86 H86 0.9300 . ?
C86 C88 1.39(2) . ?
C76 H76 0.9300 . ?
C72 H72 0.9300 . ?
C72 C71 1.451(18) . ?
C72 C73 1.330(19) . ?
C96 H96 0.9800 . ?
C96 C97 1.497(18) . ?
C96 C100 1.50(2) . ?
C73 H73 0.9300 . ?
C85 H85 0.9300 . ?
C85 C84 1.3900 . ?
C85 C118 1.3900 . ?
C84 C115 1.3900 . ?
C84 C83 1.500(19) . ?
C115 H115 0.9300 . ?
C115 C117 1.3900 . ?
C117 H117 0.9300 . ?
C117 C116 1.3900 . ?
C116 H116 0.9300 . ?
C116 C118 1.3900 . ?
C118 H118 0.9300 . ?
C97 C99 1.35(2) . ?
C97 C98 1.39(2) . ?
C92 H92 0.9300 . ?
C92 C91 1.34(3) . ?
C92 C125 1.40(3) . ?
C88 H88 0.9300 . ?
C88 C122 1.37(3) . ?
C87 H87 0.9300 . ?
C87 C121 1.38(2) . ?
C99 H99 0.9300 . ?
C99 C110 1.43(2) . ?
C91 H91 0.9300 . ?
C83 H83 0.9800 . ?
C83 C126 1.52(3) . ?
C98 H98 0.9300 . ?
C98 C108 1.33(3) . ?
C90 H90 0.9300 . ?
C90 C124 1.39(2) . ?
C100 H10A 0.9700 . ?
C100 H10B 0.9700 . ?
C100 C128 1.48(2) . ?
C109 H109 0.9300 . ?
C109 C110 1.35(3) . ?
C109 C108 1.34(3) . ?
C120 H120 0.9300 . ?
C120 C119 1.35(2) . ?
C110 H110 0.9300 . ?
C119 H119 0.9300 . ?
C121 H121 0.9300 . ?
C121 C122 1.34(3) . ?
C122 H122 0.9300 . ?
C125 H125 0.9300 . ?
C125 C124 1.35(3) . ?
C108 H108 0.9300 . ?
C127 H12A 0.9700 . ?
C127 H12B 0.9700 . ?
C127 C3 1.43(3) . ?
C114 H114 0.9300 . ?
C114 C113 1.35(2) . ?
C123 H12C 0.9600 . ?
C123 H12D 0.9600 . ?
C123 H12E 0.9600 . ?
C124 H124 0.9300 . ?
C111 H111 0.9300 . ?
C111 C131 1.42(3) . ?
C113 H113 0.9300 . ?
C113 C130 1.25(3) . ?
C126 H12F 0.9700 . ?
C126 H12G 0.9700 . ?
C126 H12H 0.9700 . ?
C126 H12I 0.9700 . ?
C126 C4 1.40(3) . ?
C126 C4A 1.36(4) . ?
C129 H12J 0.9600 . ?
C129 H12K 0.9600 . ?
C129 H12L 0.9600 . ?
C128 H12M 0.9600 . ?
C128 H12N 0.9600 . ?
C128 H12O 0.9600 . ?
C131 H131 0.9300 . ?
C131 C130 1.34(3) . ?
C130 H130 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?

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 Eu1 Eu2 67.94(17) . . ?
O3 Eu1 O1 136.1(2) . . ?
O3 Eu1 O8 70.8(2) . . ?
O3 Eu1 O7 81.8(3) . . ?
O3 Eu1 N3 79.4(3) . . ?
O3 Eu1 C59 75.5(3) . . ?
O3 Eu1 N4 138.6(3) . . ?
O3 Eu1 O12 75.9(3) . . ?
O3 Eu1 O11 127.4(3) . . ?
O3 Eu1 C94 102.2(3) . . ?
O1 Eu1 Eu2 68.73(16) . . ?
O1 Eu1 O8 69.8(2) . . ?
O1 Eu1 O7 87.9(3) . . ?
O1 Eu1 N3 137.7(2) . . ?
O1 Eu1 C59 77.3(3) . . ?
O1 Eu1 N4 76.3(2) . . ?
O1 Eu1 O12 130.9(3) . . ?
O1 Eu1 O11 83.1(2) . . ?
O1 Eu1 C94 107.7(3) . . ?
O8 Eu1 Eu2 34.85(13) . . ?
O8 Eu1 N3 118.6(2) . . ?
O8 Eu1 C59 25.3(2) . . ?
O8 Eu1 N4 113.5(2) . . ?
O8 Eu1 C94 159.2(2) . . ?
O7 Eu1 Eu2 85.17(15) . . ?
O7 Eu1 O8 50.5(2) . . ?
O7 Eu1 N3 73.5(2) . . ?
O7 Eu1 C59 25.1(2) . . ?
O7 Eu1 N4 73.5(2) . . ?
O7 Eu1 O12 139.8(2) . . ?
O7 Eu1 C94 149.7(3) . . ?
O5 Eu1 Eu2 39.63(16) . . ?
O5 Eu1 O3 74.7(2) . . ?
O5 Eu1 O1 76.7(2) . . ?
O5 Eu1 O8 74.5(2) . . ?
O5 Eu1 O7 124.7(2) . . ?
O5 Eu1 N3 144.8(2) . . ?
O5 Eu1 C59 99.7(3) . . ?
O5 Eu1 N4 146.6(3) . . ?
O5 Eu1 O12 80.9(2) . . ?
O5 Eu1 O11 87.2(2) . . ?
O5 Eu1 C94 84.8(3) . . ?
N3 Eu1 Eu2 143.16(19) . . ?
N3 Eu1 C59 96.3(3) . . ?
N3 Eu1 N4 62.2(3) . . ?
N3 Eu1 C94 77.7(3) . . ?
C59 Eu1 Eu2 60.1(2) . . ?
N4 Eu1 Eu2 139.48(19) . . ?
N4 Eu1 C59 93.2(3) . . ?
N4 Eu1 C94 84.9(3) . . ?
O12 Eu1 Eu2 115.56(17) . . ?
O12 Eu1 O8 142.7(2) . . ?
O12 Eu1 N3 69.9(2) . . ?
O12 Eu1 C59 150.1(3) . . ?
O12 Eu1 N4 102.6(3) . . ?
O12 Eu1 C94 26.5(3) . . ?
O11 Eu1 Eu2 123.00(18) . . ?
O11 Eu1 O8 150.0(2) . . ?
O11 Eu1 O7 143.8(2) . . ?
O11 Eu1 N3 90.1(3) . . ?
O11 Eu1 C59 157.1(3) . . ?
O11 Eu1 N4 70.3(3) . . ?
O11 Eu1 O12 52.4(2) . . ?
O11 Eu1 C94 26.0(3) . . ?
C94 Eu1 Eu2 124.4(2) . . ?
C94 Eu1 C59 174.0(3) . . ?
O2 Eu2 Eu1 67.48(18) . . ?
O2 Eu2 O4 135.5(2) . . ?
O2 Eu2 N1 75.2(3) . . ?
O2 Eu2 N2 135.4(3) . . ?
O2 Eu2 O8 74.4(2) . . ?
O2 Eu2 O5 69.8(2) . . ?
O2 Eu2 O6 82.8(3) . . ?
O2 Eu2 C64 75.4(3) . . ?
O2 Eu2 O9 130.1(3) . . ?
O2 Eu2 O10 78.8(3) . . ?
O2 Eu2 C81 105.2(4) . . ?
O4 Eu2 Eu1 68.83(16) . . ?
O4 Eu2 N1 141.4(3) . . ?
O4 Eu2 N2 80.1(3) . . ?
O4 Eu2 O5 69.6(2) . . ?
O4 Eu2 O6 85.7(2) . . ?
O4 Eu2 C64 76.0(3) . . ?
O4 Eu2 O9 81.2(3) . . ?
O4 Eu2 O10 129.1(3) . . ?
O4 Eu2 C81 106.5(3) . . ?
N1 Eu2 Eu1 139.6(2) . . ?
N1 Eu2 O5 117.1(2) . . ?
N1 Eu2 C64 96.2(3) . . ?
N1 Eu2 C81 78.9(3) . . ?
N2 Eu2 Eu1 143.3(2) . . ?
N2 Eu2 N1 62.7(3) . . ?
N2 Eu2 O5 116.3(3) . . ?
N2 Eu2 C64 94.4(3) . . ?
N2 Eu2 C81 81.4(4) . . ?
O8 Eu2 Eu1 38.51(16) . . ?
O8 Eu2 O4 77.1(2) . . ?
O8 Eu2 N1 141.3(3) . . ?
O8 Eu2 N2 149.9(3) . . ?
O8 Eu2 O5 73.2(2) . . ?
O8 Eu2 O6 124.0(2) . . ?
O8 Eu2 C64 98.7(3) . . ?
O8 Eu2 O9 87.5(3) . . ?
O8 Eu2 O10 81.0(3) . . ?
O8 Eu2 C81 86.6(3) . . ?
O5 Eu2 Eu1 34.65(13) . . ?
O5 Eu2 C64 25.6(2) . . ?
O5 Eu2 C81 159.7(3) . . ?
O6 Eu2 Eu1 85.59(15) . . ?
O6 Eu2 N1 74.5(2) . . ?
O6 Eu2 N2 72.8(3) . . ?
O6 Eu2 O5 51.0(2) . . ?
O6 Eu2 C64 25.4(2) . . ?
O6 Eu2 O10 143.2(3) . . ?
O6 Eu2 C81 149.2(3) . . ?
C64 Eu2 Eu1 60.2(2) . . ?
O9 Eu2 Eu1 121.5(2) . . ?
O9 Eu2 N1 94.2(3) . . ?
O9 Eu2 N2 69.8(3) . . ?
O9 Eu2 O5 147.7(2) . . ?
O9 Eu2 O6 142.0(3) . . ?
O9 Eu2 C64 154.3(3) . . ?
O9 Eu2 O10 52.3(3) . . ?
O9 Eu2 C81 26.2(3) . . ?
O10 Eu2 Eu1 115.5(2) . . ?
O10 Eu2 N1 70.1(3) . . ?
O10 Eu2 N2 98.9(3) . . ?
O10 Eu2 O5 143.5(3) . . ?
O10 Eu2 C64 153.2(3) . . ?
O10 Eu2 C81 26.4(3) . . ?
C81 Eu2 Eu1 125.1(2) . . ?
C81 Eu2 C64 174.6(3) . . ?
C35 O3 Eu1 137.6(6) . . ?
C32 O1 Eu1 136.0(6) . . ?
C32 O2 Eu2 136.4(7) . . ?
C35 O4 Eu2 136.4(6) . . ?
O1 C32 O2 126.7(10) . . ?
O1 C32 C52 119.6(10) . . ?
O2 C32 C52 113.5(9) . . ?
O3 C35 C43 114.7(9) . . ?
O4 C35 O3 126.3(9) . . ?
O4 C35 C43 118.9(9) . . ?
N1 C38 C40 122.0(12) . . ?
N1 C38 C41 117.3(8) . . ?
C40 C38 C41 120.6(10) . . ?
C38 N1 Eu2 120.7(7) . . ?
C39 N1 Eu2 122.4(7) . . ?
C39 N1 C38 116.9(9) . . ?
C41 N2 Eu2 120.4(7) . . ?
C46 N2 Eu2 122.3(8) . . ?
C46 N2 C41 117.2(10) . . ?
C38 C40 C49 118.4(12) . . ?
C50 C40 C38 118.9(11) . . ?
C50 C40 C49 122.7(10) . . ?
N2 C41 C38 118.8(9) . . ?
N2 C41 C47 122.5(11) . . ?
C47 C41 C38 118.7(10) . . ?
N1 C39 H39 118.0 . . ?
N1 C39 C51 124.0(12) . . ?
C51 C39 H39 118.0 . . ?
Eu2 O8 Eu1 106.6(2) . . ?
C59 O8 Eu1 92.5(6) . . ?
C59 O8 Eu2 160.3(7) . . ?
N3 C56 C55 119.5(8) . . ?
N3 C56 C74 121.7(11) . . ?
C74 C56 C55 118.8(10) . . ?
C59 O7 Eu1 96.2(6) . . ?
Eu1 O5 Eu2 105.7(2) . . ?
C64 O5 Eu1 164.2(7) . . ?
C64 O5 Eu2 89.9(6) . . ?
C64 O6 Eu2 98.1(6) . . ?
O5 C64 Eu2 64.5(5) . . ?
O5 C64 O6 121.0(9) . . ?
O5 C64 C66 119.4(9) . . ?
O6 C64 Eu2 56.5(5) . . ?
O6 C64 C66 119.6(9) . . ?
C66 C64 Eu2 174.9(7) . . ?
C56 N3 Eu1 120.3(6) . . ?
C77 N3 Eu1 120.5(7) . . ?
C77 N3 C56 119.2(9) . . ?
O8 C59 Eu1 62.2(5) . . ?
O8 C59 C61 119.4(9) . . ?
O7 C59 Eu1 58.7(5) . . ?
O7 C59 O8 120.9(9) . . ?
O7 C59 C61 119.7(9) . . ?
C61 C59 Eu1 178.1(7) . . ?
C55 N4 Eu1 119.9(7) . . ?
C57 N4 Eu1 121.2(7) . . ?
C57 N4 C55 118.8(9) . . ?
C35 C43 H43 106.8 . . ?
C44 C43 C35 114.9(9) . . ?
C44 C43 H43 106.8 . . ?
C44 C43 C45 111.8(10) . . ?
C45 C43 C35 109.4(10) . . ?
C45 C43 H43 106.8 . . ?
C106 C68 H68 120.0 . . ?
C106 C68 C105 120.0 . . ?
C105 C68 H68 120.0 . . ?
C68 C106 H106 120.0 . . ?
C68 C106 C103 120.0 . . ?
C103 C106 H106 120.0 . . ?
C106 C103 C107 120.0 . . ?
C106 C103 C66 117.7(7) . . ?
C107 C103 C66 122.2(7) . . ?
C103 C107 H107 120.0 . . ?
C104 C107 C103 120.0 . . ?
C104 C107 H107 120.0 . . ?
C107 C104 H104 120.0 . . ?
C105 C104 C107 120.0 . . ?
C105 C104 H104 120.0 . . ?
C68 C105 H105 120.0 . . ?
C104 C105 C68 120.0 . . ?
C104 C105 H105 120.0 . . ?
C32 C52 H52 106.8 . . ?
C89 C52 C32 111.7(10) . . ?
C89 C52 H52 106.8 . . ?
C89 C52 C127 117.6(13) . . ?
C127 C52 C32 106.5(12) . . ?
C127 C52 H52 106.8 . . ?
N4 C55 C56 118.0(8) . . ?
N4 C55 C71 120.8(11) . . ?
C71 C55 C56 121.1(10) . . ?
C59 C61 H61 106.2 . . ?
C62 C61 C59 113.5(10) . . ?
C62 C61 H61 106.2 . . ?
C62 C61 C78 112.8(11) . . ?
C78 C61 C59 111.3(10) . . ?
C78 C61 H61 106.2 . . ?
C86 C44 C43 121.8(11) . . ?
C86 C44 C87 117.7(12) . . ?
C87 C44 C43 120.6(12) . . ?
C64 C66 C103 109.0(9) . . ?
C64 C66 H66 107.5 . . ?
C64 C66 C67 109.4(10) . . ?
C103 C66 H66 107.5 . . ?
C103 C66 C67 115.6(9) . . ?
C67 C66 H66 107.5 . . ?
C40 C49 H49 119.3 . . ?
C48 C49 C40 121.3(11) . . ?
C48 C49 H49 119.3 . . ?
C49 C48 H48 119.2 . . ?
C49 C48 C47 121.5(12) . . ?
C47 C48 H48 119.2 . . ?
C40 C50 H50 120.5 . . ?
C51 C50 C40 118.9(10) . . ?
C51 C50 H50 120.5 . . ?
C39 C51 H51 120.4 . . ?
C50 C51 C39 119.2(12) . . ?
C50 C51 H51 120.4 . . ?
C41 C47 C48 119.4(13) . . ?
C120 C47 C41 117.1(11) . . ?
C120 C47 C48 123.5(12) . . ?
C114 C62 C61 121.9(13) . . ?
C111 C62 C61 122.5(15) . . ?
C111 C62 C114 115.1(16) . . ?
C66 C67 H67A 109.2 . . ?
C66 C67 H67B 109.2 . . ?
H67A C67 H67B 107.9 . . ?
C129 C67 C66 111.9(12) . . ?
C129 C67 H67A 109.2 . . ?
C129 C67 H67B 109.2 . . ?
N4 C57 H57 118.6 . . ?
N4 C57 C69 122.8(12) . . ?
C69 C57 H57 118.6 . . ?
N2 C46 H46 117.7 . . ?
N2 C46 C119 124.7(13) . . ?
C119 C46 H46 117.7 . . ?
C43 C45 H45A 109.0 . . ?
C43 C45 H45B 109.0 . . ?
C43 C45 C123 112.9(13) . . ?
H45A C45 H45B 107.8 . . ?
C123 C45 H45A 109.0 . . ?
C123 C45 H45B 109.0 . . ?
C94 O12 Eu1 90.4(7) . . ?
C94 O11 Eu1 94.5(7) . . ?
C81 O9 Eu2 93.9(8) . . ?
C56 C74 C75 118.9(10) . . ?
C56 C74 C73 120.3(12) . . ?
C75 C74 C73 120.8(10) . . ?
C81 O10 Eu2 92.3(8) . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
O12 C94 Eu1 63.1(6) . . ?
O12 C94 C96 118.2(11) . . ?
O11 C94 Eu1 59.5(6) . . ?
O11 C94 O12 122.3(10) . . ?
O11 C94 C96 119.4(10) . . ?
C96 C94 Eu1 172.7(7) . . ?
O9 C81 Eu2 59.9(6) . . ?
O9 C81 O10 120.1(11) . . ?
O9 C81 C83 119.4(14) . . ?
O10 C81 Eu2 61.3(6) . . ?
O10 C81 C83 120.3(14) . . ?
C83 C81 Eu2 165.4(10) . . ?
C57 C69 H69 120.1 . . ?
C70 C69 C57 119.7(13) . . ?
C70 C69 H69 120.1 . . ?
N3 C77 H77 119.3 . . ?
N3 C77 C76 121.4(11) . . ?
C76 C77 H77 119.3 . . ?
C74 C75 H75 121.3 . . ?
C76 C75 C74 117.4(10) . . ?
C76 C75 H75 121.3 . . ?
C69 C70 H70 120.6 . . ?
C69 C70 C71 118.8(11) . . ?
C71 C70 H70 120.6 . . ?
C61 C78 H78A 108.6 . . ?
C61 C78 H78B 108.6 . . ?
C79 C78 C61 114.6(10) . . ?
C79 C78 H78A 108.6 . . ?
C79 C78 H78B 108.6 . . ?
H78A C78 H78B 107.6 . . ?
C91 C89 C52 124.0(14) . . ?
C91 C89 C90 117.1(14) . . ?
C90 C89 C52 118.9(13) . . ?
C44 C86 H86 119.5 . . ?
C44 C86 C88 121.0(14) . . ?
C88 C86 H86 119.5 . . ?
C77 C76 H76 119.3 . . ?
C75 C76 C77 121.3(12) . . ?
C75 C76 H76 119.3 . . ?
C71 C72 H72 119.0 . . ?
C73 C72 H72 119.0 . . ?
C73 C72 C71 122.0(11) . . ?
C55 C71 C70 119.0(11) . . ?
C55 C71 C72 118.3(12) . . ?
C70 C71 C72 122.7(11) . . ?
C94 C96 H96 107.0 . . ?
C97 C96 C94 108.2(9) . . ?
C97 C96 H96 107.0 . . ?
C100 C96 C94 113.6(11) . . ?
C100 C96 H96 107.0 . . ?
C100 C96 C97 113.6(12) . . ?
C74 C73 H73 120.3 . . ?
C72 C73 C74 119.4(11) . . ?
C72 C73 H73 120.3 . . ?
C84 C85 H85 120.0 . . ?
C84 C85 C118 120.0 . . ?
C118 C85 H85 120.0 . . ?
C85 C84 C115 120.0 . . ?
C85 C84 C83 120.1(12) . . ?
C115 C84 C83 119.8(12) . . ?
C84 C115 H115 120.0 . . ?
C84 C115 C117 120.0 . . ?
C117 C115 H115 120.0 . . ?
C115 C117 H117 120.0 . . ?
C116 C117 C115 120.0 . . ?
C116 C117 H117 120.0 . . ?
C117 C116 H116 120.0 . . ?
C117 C116 C118 120.0 . . ?
C118 C116 H116 120.0 . . ?
C85 C118 H118 120.0 . . ?
C116 C118 C85 120.0 . . ?
C116 C118 H118 120.0 . . ?
C99 C97 C96 121.9(14) . . ?
C99 C97 C98 118.1(15) . . ?
C98 C97 C96 120.0(14) . . ?
C91 C92 H92 120.6 . . ?
C91 C92 C125 119(2) . . ?
C125 C92 H92 120.6 . . ?
C86 C88 H88 119.9 . . ?
C122 C88 C86 120.3(18) . . ?
C122 C88 H88 119.9 . . ?
C44 C87 H87 120.1 . . ?
C121 C87 C44 119.8(17) . . ?
C121 C87 H87 120.1 . . ?
C97 C99 H99 120.4 . . ?
C97 C99 C110 119.1(17) . . ?
C110 C99 H99 120.4 . . ?
C89 C91 H91 118.1 . . ?
C92 C91 C89 123.7(19) . . ?
C92 C91 H91 118.1 . . ?
C81 C83 H83 107.1 . . ?
C84 C83 C81 109.8(11) . . ?
C84 C83 H83 107.1 . . ?
C84 C83 C126 113.1(14) . . ?
C126 C83 C81 112.4(17) . . ?
C126 C83 H83 107.1 . . ?
C97 C98 H98 119.0 . . ?
C108 C98 C97 122(2) . . ?
C108 C98 H98 119.0 . . ?
C89 C90 H90 119.4 . . ?
C89 C90 C124 121.2(18) . . ?
C124 C90 H90 119.4 . . ?
C96 C100 H10A 108.4 . . ?
C96 C100 H10B 108.4 . . ?
H10A C100 H10B 107.5 . . ?
C128 C100 C96 115.5(16) . . ?
C128 C100 H10A 108.4 . . ?
C128 C100 H10B 108.4 . . ?
C110 C109 H109 120.2 . . ?
C108 C109 H109 120.2 . . ?
C108 C109 C110 119.6(19) . . ?
C47 C120 H120 120.0 . . ?
C119 C120 C47 120.1(13) . . ?
C119 C120 H120 120.0 . . ?
C99 C110 H110 120.1 . . ?
C109 C110 C99 120(2) . . ?
C109 C110 H110 120.1 . . ?
C46 C119 H119 120.8 . . ?
C120 C119 C46 118.3(15) . . ?
C120 C119 H119 120.8 . . ?
C87 C121 H121 119.0 . . ?
C122 C121 C87 122.1(16) . . ?
C122 C121 H121 119.0 . . ?
C88 C122 H122 120.5 . . ?
C121 C122 C88 119.1(16) . . ?
C121 C122 H122 120.5 . . ?
C92 C125 H125 120.5 . . ?
C124 C125 C92 119(2) . . ?
C124 C125 H125 120.5 . . ?
C98 C108 C109 121(2) . . ?
C98 C108 H108 119.3 . . ?
C109 C108 H108 119.3 . . ?
C52 C127 H12A 107.9 . . ?
C52 C127 H12B 107.9 . . ?
H12A C127 H12B 107.2 . . ?
C3 C127 C52 117(2) . . ?
C3 C127 H12A 107.9 . . ?
C3 C127 H12B 107.9 . . ?
C62 C114 H114 119.4 . . ?
C113 C114 C62 121.1(18) . . ?
C113 C114 H114 119.4 . . ?
C45 C123 H12C 109.5 . . ?
C45 C123 H12D 109.5 . . ?
C45 C123 H12E 109.5 . . ?
H12C C123 H12D 109.5 . . ?
H12C C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C90 C124 H124 119.9 . . ?
C125 C124 C90 120(2) . . ?
C125 C124 H124 119.9 . . ?
C62 C111 H111 119.9 . . ?
C62 C111 C131 120(2) . . ?
C131 C111 H111 119.9 . . ?
C114 C113 H113 117.6 . . ?
C130 C113 C114 125(2) . . ?
C130 C113 H113 117.6 . . ?
C83 C126 H12F 109.8 . . ?
C83 C126 H12G 109.8 . . ?
C83 C126 H12H 101.0 . . ?
C83 C126 H12I 101.0 . . ?
H12F C126 H12G 108.3 . . ?
H12H C126 H12I 104.5 . . ?
C4 C126 C83 109(3) . . ?
C4 C126 H12F 109.8 . . ?
C4 C126 H12G 109.8 . . ?
C4A C126 C83 144(5) . . ?
C4A C126 H12H 101.0 . . ?
C4A C126 H12I 101.0 . . ?
C67 C129 H12J 109.5 . . ?
C67 C129 H12K 109.5 . . ?
C67 C129 H12L 109.5 . . ?
H12J C129 H12K 109.5 . . ?
H12J C129 H12L 109.5 . . ?
H12K C129 H12L 109.5 . . ?
C100 C128 H12M 109.5 . . ?
C100 C128 H12N 109.5 . . ?
C100 C128 H12O 109.5 . . ?
H12M C128 H12N 109.5 . . ?
H12M C128 H12O 109.5 . . ?
H12N C128 H12O 109.5 . . ?
C111 C131 H131 119.9 . . ?
C130 C131 C111 120(2) . . ?
C130 C131 H131 119.9 . . ?
C113 C130 C131 119(2) . . ?
C113 C130 H130 120.7 . . ?
C131 C130 H130 120.7 . . ?
C126 C4 H4A 109.5 . . ?
C126 C4 H4B 109.5 . . ?
C126 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C126 C4A H4AA 109.5 . . ?
C126 C4A H4AB 109.5 . . ?
C126 C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C127 C3 H3A 109.5 . . ?
C127 C3 H3B 109.5 . . ?
C127 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O3 C35 O4 21.8(18) . . . . ?
Eu1 O3 C35 C43 -154.4(8) . . . . ?
Eu1 O1 C32 O2 11.2(19) . . . . ?
Eu1 O1 C32 C52 -163.6(8) . . . . ?
Eu1 O8 C59 O7 2.3(10) . . . . ?
Eu1 O8 C59 C61 178.8(9) . . . . ?
Eu1 O7 C59 O8 -2.4(11) . . . . ?
Eu1 O7 C59 C61 -178.9(9) . . . . ?
Eu1 O5 C64 Eu2 172(2) . . . . ?
Eu1 O5 C64 O6 169.9(18) . . . . ?
Eu1 O5 C64 C66 -12(3) . . . . ?
Eu1 N3 C77 C76 179.7(8) . . . . ?
Eu1 N4 C55 C56 -3.5(12) . . . . ?
Eu1 N4 C55 C71 179.8(8) . . . . ?
Eu1 N4 C57 C69 -179.4(10) . . . . ?
Eu1 O12 C94 O11 6.1(10) . . . . ?
Eu1 O12 C94 C96 -171.9(9) . . . . ?
Eu1 O11 C94 O12 -6.3(11) . . . . ?
Eu1 O11 C94 C96 171.6(9) . . . . ?
Eu2 O2 C32 O1 -31.0(19) . . . . ?
Eu2 O2 C32 C52 144.0(9) . . . . ?
Eu2 O4 C35 O3 -2.0(18) . . . . ?
Eu2 O4 C35 C43 174.1(7) . . . . ?
Eu2 N1 C39 C51 -176.9(9) . . . . ?
Eu2 N2 C41 C38 0.0(13) . . . . ?
Eu2 N2 C41 C47 179.9(8) . . . . ?
Eu2 N2 C46 C119 -177.0(13) . . . . ?
Eu2 O8 C59 Eu1 -166(2) . . . . ?
Eu2 O8 C59 O7 -163.9(13) . . . . ?
Eu2 O8 C59 C61 13(3) . . . . ?
Eu2 O5 C64 O6 -2.2(10) . . . . ?
Eu2 O5 C64 C66 176.4(9) . . . . ?
Eu2 O6 C64 O5 2.3(11) . . . . ?
Eu2 O6 C64 C66 -176.2(8) . . . . ?
Eu2 O9 C81 O10 12.4(12) . . . . ?
Eu2 O9 C81 C83 -163.2(11) . . . . ?
Eu2 O10 C81 O9 -12.2(12) . . . . ?
Eu2 O10 C81 C83 163.3(11) . . . . ?
Eu2 C81 C83 C84 10(5) . . . . ?
Eu2 C81 C83 C126 137(4) . . . . ?
O3 C35 C43 C44 -179.1(10) . . . . ?
O3 C35 C43 C45 -52.5(14) . . . . ?
O1 C32 C52 C89 -44.8(16) . . . . ?
O1 C32 C52 C127 84.9(15) . . . . ?
O2 C32 C52 C89 139.8(11) . . . . ?
O2 C32 C52 C127 -90.5(15) . . . . ?
O4 C35 C43 C44 4.3(15) . . . . ?
O4 C35 C43 C45 131.0(12) . . . . ?
C32 C52 C89 C91 108.4(14) . . . . ?
C32 C52 C89 C90 -72.4(15) . . . . ?
C32 C52 C127 C3 157(2) . . . . ?
C35 C43 C44 C86 67.9(14) . . . . ?
C35 C43 C44 C87 -113.9(12) . . . . ?
C35 C43 C45 C123 168.8(14) . . . . ?
C38 N1 C39 C51 2.5(17) . . . . ?
C38 C40 C49 C48 -0.9(18) . . . . ?
C38 C40 C50 C51 1.6(17) . . . . ?
C38 C41 C47 C48 -2.5(17) . . . . ?
C38 C41 C47 C120 175.6(12) . . . . ?
N1 C38 C40 C49 179.3(10) . . . . ?
N1 C38 C40 C50 1.4(17) . . . . ?
N1 C38 C41 N2 2.2(15) . . . . ?
N1 C38 C41 C47 -177.6(10) . . . . ?
N1 C39 C51 C50 0(2) . . . . ?
N2 C41 C47 C48 177.7(11) . . . . ?
N2 C41 C47 C120 -4.2(18) . . . . ?
N2 C46 C119 C120 -1(3) . . . . ?
C40 C38 N1 Eu2 176.0(8) . . . . ?
C40 C38 N1 C39 -3.4(16) . . . . ?
C40 C38 C41 N2 -177.2(10) . . . . ?
C40 C38 C41 C47 3.0(16) . . . . ?
C40 C49 C48 C47 1(2) . . . . ?
C40 C50 C51 C39 -2.5(18) . . . . ?
C41 C38 N1 Eu2 -3.4(13) . . . . ?
C41 C38 N1 C39 177.2(10) . . . . ?
C41 C38 C40 C49 -1.3(16) . . . . ?
C41 C38 C40 C50 -179.2(10) . . . . ?
C41 N2 C46 C119 1(2) . . . . ?
C41 C47 C120 C119 4(2) . . . . ?
O8 C59 C61 C62 125.9(11) . . . . ?
O8 C59 C61 C78 -105.5(11) . . . . ?
C56 N3 C77 C76 -0.9(16) . . . . ?
C56 C55 C71 C70 -177.8(11) . . . . ?
C56 C55 C71 C72 1.1(17) . . . . ?
C56 C74 C75 C76 -2.6(16) . . . . ?
C56 C74 C73 C72 0.8(18) . . . . ?
O7 C59 C61 C62 -57.5(14) . . . . ?
O7 C59 C61 C78 71.1(13) . . . . ?
O5 C64 C66 C103 105.7(10) . . . . ?
O5 C64 C66 C67 -127.1(10) . . . . ?
O6 C64 C66 C103 -75.8(12) . . . . ?
O6 C64 C66 C67 51.5(13) . . . . ?
C64 C66 C67 C129 62.1(15) . . . . ?
N3 C56 C55 N4 2.6(14) . . . . ?
N3 C56 C55 C71 179.4(10) . . . . ?
N3 C56 C74 C75 1.4(15) . . . . ?
N3 C56 C74 C73 179.6(10) . . . . ?
N3 C77 C76 C75 -0.5(19) . . . . ?
C59 C61 C62 C114 77(2) . . . . ?
C59 C61 C62 C111 -112.0(17) . . . . ?
C59 C61 C78 C79 50.4(14) . . . . ?
N4 C55 C71 C70 -1.2(17) . . . . ?
N4 C55 C71 C72 177.7(11) . . . . ?
N4 C57 C69 C70 0(2) . . . . ?
C43 C44 C86 C88 175.3(12) . . . . ?
C43 C44 C87 C121 -177.1(12) . . . . ?
C68 C106 C103 C107 0.0 . . . . ?
C68 C106 C103 C66 -176.1(8) . . . . ?
C106 C68 C105 C104 0.0 . . . . ?
C106 C103 C107 C104 0.0 . . . . ?
C106 C103 C66 C64 -65.8(9) . . . . ?
C106 C103 C66 C67 170.5(8) . . . . ?
C103 C107 C104 C105 0.0 . . . . ?
C103 C66 C67 C129 -174.5(12) . . . . ?
C107 C103 C66 C64 118.1(8) . . . . ?
C107 C103 C66 C67 -5.6(12) . . . . ?
C107 C104 C105 C68 0.0 . . . . ?
C105 C68 C106 C103 0.0 . . . . ?
C52 C89 C91 C92 179.7(15) . . . . ?
C52 C89 C90 C124 -179.0(15) . . . . ?
C55 C56 N3 Eu1 -0.5(12) . . . . ?
C55 C56 N3 C77 -179.9(10) . . . . ?
C55 C56 C74 C75 -178.3(10) . . . . ?
C55 C56 C74 C73 0.0(15) . . . . ?
C55 N4 C57 C69 -0.2(18) . . . . ?
C61 C62 C114 C113 175(2) . . . . ?
C61 C62 C111 C131 -174.5(19) . . . . ?
C44 C43 C45 C123 -62.8(18) . . . . ?
C44 C86 C88 C122 4(2) . . . . ?
C44 C87 C121 C122 0(2) . . . . ?
C66 C103 C107 C104 176.0(8) . . . . ?
C49 C40 C50 C51 -176.2(11) . . . . ?
C49 C48 C47 C41 0.3(19) . . . . ?
C49 C48 C47 C120 -177.7(14) . . . . ?
C48 C47 C120 C119 -178.4(16) . . . . ?
C50 C40 C49 C48 176.9(12) . . . . ?
C47 C120 C119 C46 -1(3) . . . . ?
C62 C61 C78 C79 179.4(11) . . . . ?
C62 C114 C113 C130 -3(5) . . . . ?
C62 C111 C131 C130 1(4) . . . . ?
C57 N4 C55 C56 177.3(10) . . . . ?
C57 N4 C55 C71 0.6(16) . . . . ?
C57 C69 C70 C71 -1(2) . . . . ?
C46 N2 C41 C38 -177.7(12) . . . . ?
C46 N2 C41 C47 2.1(18) . . . . ?
C45 C43 C44 C86 -57.6(15) . . . . ?
C45 C43 C44 C87 120.7(13) . . . . ?
O12 C94 C96 C97 -83.2(13) . . . . ?
O12 C94 C96 C100 44.0(16) . . . . ?
O11 C94 C96 C97 98.8(13) . . . . ?
O11 C94 C96 C100 -134.1(13) . . . . ?
O9 C81 C83 C84 93.3(15) . . . . ?
O9 C81 C83 C126 -139.9(16) . . . . ?
C74 C56 N3 Eu1 179.8(7) . . . . ?
C74 C56 N3 C77 0.4(14) . . . . ?
C74 C56 C55 N4 -177.7(9) . . . . ?
C74 C56 C55 C71 -0.9(15) . . . . ?
C74 C75 C76 C77 2.2(18) . . . . ?
O10 C81 C83 C84 -82.3(17) . . . . ?
O10 C81 C83 C126 45(2) . . . . ?
C94 C96 C97 C99 82.1(15) . . . . ?
C94 C96 C97 C98 -98.7(14) . . . . ?
C94 C96 C100 C128 66(2) . . . . ?
C81 C83 C126 C4 87(3) . . . . ?
C81 C83 C126 C4A 175(6) . . . . ?
C69 C70 C71 C55 1(2) . . . . ?
C69 C70 C71 C72 -177.4(13) . . . . ?
C75 C74 C73 C72 179.1(12) . . . . ?
C78 C61 C62 C114 -51(2) . . . . ?
C78 C61 C62 C111 120.1(17) . . . . ?
C89 C52 C127 C3 -77(3) . . . . ?
C89 C90 C124 C125 -2(3) . . . . ?
C86 C44 C87 C121 1.2(18) . . . . ?
C86 C88 C122 C121 -2(3) . . . . ?
C71 C72 C73 C74 -1(2) . . . . ?
C96 C97 C99 C110 178.0(12) . . . . ?
C96 C97 C98 C108 -179.6(16) . . . . ?
C73 C74 C75 C76 179.2(11) . . . . ?
C73 C72 C71 C55 0(2) . . . . ?
C73 C72 C71 C70 178.6(13) . . . . ?
C85 C84 C115 C117 0.0 . . . . ?
C85 C84 C83 C81 70.9(15) . . . . ?
C85 C84 C83 C126 -55.4(18) . . . . ?
C84 C85 C118 C116 0.0 . . . . ?
C84 C115 C117 C116 0.0 . . . . ?
C84 C83 C126 C4 -148(2) . . . . ?
C84 C83 C126 C4A -60(7) . . . . ?
C115 C84 C83 C81 -112.8(13) . . . . ?
C115 C84 C83 C126 120.8(16) . . . . ?
C115 C117 C116 C118 0.0 . . . . ?
C117 C116 C118 C85 0.0 . . . . ?
C118 C85 C84 C115 0.0 . . . . ?
C118 C85 C84 C83 176.3(11) . . . . ?
C97 C96 C100 C128 -169.8(15) . . . . ?
C97 C99 C110 C109 2(2) . . . . ?
C97 C98 C108 C109 1(3) . . . . ?
C92 C125 C124 C90 2(3) . . . . ?
C87 C44 C86 C88 -3.0(19) . . . . ?
C87 C121 C122 C88 1(3) . . . . ?
C99 C97 C98 C108 0(2) . . . . ?
C91 C89 C90 C124 0(2) . . . . ?
C91 C92 C125 C124 -1(3) . . . . ?
C83 C84 C115 C117 -176.3(11) . . . . ?
C98 C97 C99 C110 -1(2) . . . . ?
C90 C89 C91 C92 0(2) . . . . ?
C100 C96 C97 C99 -45.1(17) . . . . ?
C100 C96 C97 C98 134.2(15) . . . . ?
C110 C109 C108 C98 1(4) . . . . ?
C125 C92 C91 C89 0(3) . . . . ?
C108 C109 C110 C99 -2(3) . . . . ?
C127 C52 C89 C91 -15.2(19) . . . . ?
C127 C52 C89 C90 164.0(15) . . . . ?
C114 C62 C111 C131 -3(3) . . . . ?
C114 C113 C130 C131 2(5) . . . . ?
C111 C62 C114 C113 4(3) . . . . ?
C111 C131 C130 C113 -1(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 1413803'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;
_audit_creation_date             2015-09-01
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.08.17 svn.r3210 for OlexSys, GUI svn.r5083)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H82 Gd2 N4 O12'
_chemical_formula_sum            'C84 H82 Gd2 N4 O12'
_chemical_formula_weight         1654.03
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.8326(6)
_cell_length_b                   22.9406(10)
_cell_length_c                   13.4767(6)
_cell_angle_alpha                90
_cell_angle_beta                 109.0530(10)
_cell_angle_gamma                90
_cell_volume                     3750.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9458
_cell_measurement_temperature    298.84
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.11
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6695
_exptl_absorpt_correction_T_max  0.7125
_exptl_absorpt_process_details   CrystalClear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1676
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            49228
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.437
_diffrn_reflns_theta_min         3.089
_diffrn_ambient_temperature      298.84
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.940
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                14913
_reflns_number_total             16962
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 
;
 Flack x determined using 6452 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         16962
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0169P)²+0.3402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0484
_refine_ls_wR_factor_ref         0.0512
_refine_special_details          ?
_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) groups
2.a Ternary CH refined with riding coordinates:
 C22(H22), C19(H19), C34(H34), C49(H49), C80(H80), C73(H73)
2.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C20(H20A,H20B), C50(H50A,H50B), C84(H84A,H84B), C74(H74A,
 H74B), C71(H71A,H71B)
2.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C10(H10), C25(H25), C17(H17), C12(H12), C26(H26), C33(H33),
 C32(H32), C16(H16), C11(H11), C37(H37), C38(H38), C54(H54), C53(H53), C52(H52),
  C57(H57), C39(H39), C43(H43), C47(H47), C41(H41), C58(H58), C46(H46),
 C45(H45), C55(H55), C44(H44), C62(H62), C83(H83), C65(H65), C81(H81), C64(H64),
  C63(H63), C79(H79), C77(H77), C75(H75), C61(H61), C68(H68), C60(H60),
 C78(H78), C59(H59), C66(H66), C67(H67), C86(H86), C87(H87), C85(H85), C89(H89),
  C90(H90)
2.d Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C69(H69A,H69B,H69C), C72(H72A,H72B,H72C), C70(H70A,H70B,
 H70C), C88(H88A,H88B,H88C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 1.06092(2) 0.24613(2) 0.39350(2) 0.02536(7) Uani 1 1 d . . . . .
Gd2 Gd 0.92554(2) 0.30139(2) 0.10327(2) 0.02477(7) Uani 1 1 d . . . . .
O5 O 1.0883(3) 0.2422(2) 0.2306(3) 0.0328(9) Uani 1 1 d . . . . .
O4 O 0.8980(2) 0.3016(2) 0.2666(3) 0.0311(9) Uani 1 1 d . . . . .
O2 O 1.0566(3) 0.3659(2) 0.2072(3) 0.0372(11) Uani 1 1 d . . . . .
O7 O 0.9335(3) 0.17706(19) 0.2883(3) 0.0363(11) Uani 1 1 d . . . . .
O6 O 0.8674(3) 0.20656(17) 0.1206(3) 0.0375(10) Uani 1 1 d . . . . .
O1 O 1.1210(3) 0.34121(18) 0.3754(3) 0.0354(10) Uani 1 1 d . . . . .
C2 C 0.8754(4) 0.1710(3) 0.1937(4) 0.0295(13) Uani 1 1 d . . . . .
C5 C 1.1070(4) 0.3764(3) 0.3017(5) 0.0311(14) Uani 1 1 d . . . . .
O9 O 0.9171(3) 0.3078(2) 0.4332(3) 0.0419(10) Uani 1 1 d . . . . .
O8 O 1.0701(3) 0.2435(2) 0.0644(3) 0.0384(9) Uani 1 1 d . . . . .
O12 O 0.7204(3) 0.3120(2) 0.0476(3) 0.0399(11) Uani 1 1 d . . . . .
O10 O 1.2650(3) 0.2389(2) 0.4498(3) 0.0431(10) Uani 1 1 d . . . . .
O11 O 1.1757(3) 0.16112(18) 0.4682(3) 0.0429(11) Uani 1 1 d . . . . .
O13 O 0.8192(3) 0.3909(2) 0.0576(4) 0.0523(13) Uani 1 1 d . . . . .
N4 N 0.8405(3) 0.2732(2) -0.0894(3) 0.0333(12) Uani 1 1 d . . . . .
N3 N 0.9955(3) 0.3586(2) -0.0315(3) 0.0320(11) Uani 1 1 d . . . . .
C21 C 0.8624(4) 0.3170(3) 0.3400(4) 0.0296(15) Uani 1 1 d . . . . .
C18 C 1.1219(4) 0.2280(2) 0.1556(4) 0.0279(14) Uani 1 1 d . . . . .
C29 C 0.8664(4) 0.3026(3) -0.1660(4) 0.0330(12) Uani 1 1 d . . . . .
N1 N 0.9748(4) 0.1953(2) 0.5213(4) 0.0438(13) Uani 1 1 d . . . . .
N2 N 1.1420(4) 0.2752(2) 0.5867(4) 0.0438(14) Uani 1 1 d . . . . .
C14 C 1.1060(5) 0.2480(4) 0.6597(4) 0.0490(17) Uani 1 1 d . . . . .
C27 C 0.7407(4) 0.2452(4) -0.2993(4) 0.0517(15) Uani 1 1 d . . . . .
H27 H 0.7064 0.2358 -0.3695 0.062 Uiso 1 1 calc R . . . .
C22 C 0.7498(4) 0.3447(3) 0.3118(5) 0.0410(15) Uani 1 1 d . . . . .
H22 H 0.7260 0.3534 0.2365 0.049 Uiso 1 1 calc R . . . .
C35 C 1.2642(4) 0.1894(3) 0.4853(4) 0.0381(14) Uani 1 1 d . . . . .
C36 C 0.7273(4) 0.3660(3) 0.0362(4) 0.0354(14) Uani 1 1 d . . . . .
C15 C 1.0194(5) 0.2060(3) 0.6252(5) 0.0493(18) Uani 1 1 d . . . . .
C28 C 0.8176(4) 0.2891(3) -0.2724(4) 0.0429(16) Uani 1 1 d . . . . .
C10 C 1.2186(5) 0.3153(3) 0.6179(5) 0.060(2) Uani 1 1 d . . . . .
H10 H 1.2431 0.3331 0.5677 0.072 Uiso 1 1 calc R . . . .
C25 C 0.7676(5) 0.2308(3) -0.1174(4) 0.0433(18) Uani 1 1 d . . . . .
H25 H 0.7507 0.2103 -0.0651 0.052 Uiso 1 1 calc R . . . .
C24 C 0.6723(4) 0.2981(4) 0.3281(4) 0.0501(15) Uani 1 1 d . . . . .
C19 C 0.8011(4) 0.1167(2) 0.1645(4) 0.0339(13) Uani 1 1 d . . . . .
H19 H 0.7290 0.1289 0.1674 0.041 Uiso 1 1 calc R . . . .
C17 C 0.8922(9) 0.1413(4) 0.6639(8) 0.091(3) Uani 1 1 d . . . . .
H17 H 0.8643 0.1225 0.7110 0.109 Uiso 1 1 calc R . . . .
C30 C 0.9488(4) 0.3472(3) -0.1354(4) 0.0327(13) Uani 1 1 d . . . . .
C12 C 1.2302(7) 0.3063(6) 0.7956(6) 0.093(3) Uani 1 1 d . . . . .
H12 H 1.2600 0.3174 0.8656 0.111 Uiso 1 1 calc R . . . .
C34 C 1.1526(4) 0.4375(3) 0.3285(4) 0.0404(14) Uani 1 1 d . . . . .
H34 H 1.1531 0.4558 0.2629 0.049 Uiso 1 1 calc R . . . .
C26 C 0.7142(5) 0.2153(3) -0.2225(5) 0.0492(17) Uani 1 1 d . . . . .
H26 H 0.6622 0.1855 -0.2397 0.059 Uiso 1 1 calc R . . . .
C33 C 1.0728(5) 0.3983(3) -0.0034(5) 0.0437(15) Uani 1 1 d . . . . .
H33 H 1.1043 0.4069 0.0676 0.052 Uiso 1 1 calc R . . . .
C32 C 1.0652(6) 0.4172(3) -0.1776(6) 0.0522(18) Uani 1 1 d . . . . .
H32 H 1.0894 0.4369 -0.2263 0.063 Uiso 1 1 calc R . . . .
C23 C 0.7533(6) 0.4020(3) 0.3689(5) 0.065(2) Uani 1 1 d . . . . .
H23A H 0.7601 0.3938 0.4414 0.079 Uiso 1 1 calc R . . . .
H23B H 0.8185 0.4234 0.3689 0.079 Uiso 1 1 calc R . . . .
C16 C 0.8900(6) 0.1602(3) 0.4912(6) 0.062(2) Uani 1 1 d . . . . .
H16 H 0.8567 0.1541 0.4196 0.074 Uiso 1 1 calc R . . . .
C13 C 1.1498(6) 0.2629(4) 0.7679(5) 0.068(3) Uani 1 1 d . . . . .
C31 C 0.9815(5) 0.3759(3) -0.2117(5) 0.0420(15) Uani 1 1 d . . . . .
C11 C 1.2657(6) 0.3327(4) 0.7231(6) 0.081(3) Uani 1 1 d . . . . .
H11 H 1.3195 0.3615 0.7421 0.097 Uiso 1 1 calc R . . . .
C20 C 0.8375(5) 0.0667(2) 0.2422(4) 0.0475(14) Uani 1 1 d . . . . .
H20A H 0.8968 0.0457 0.2282 0.057 Uiso 1 1 calc R . . . .
H20B H 0.8662 0.0825 0.3127 0.057 Uiso 1 1 calc R . . . .
C37 C 0.5918(6) 0.3721(5) -0.1888(7) 0.090(3) Uani 1 1 d . . . . .
H37 H 0.6075 0.3342 -0.1638 0.108 Uiso 1 1 calc R . . . .
C42 C 0.7814(4) 0.0976(2) 0.0530(4) 0.0333(11) Uani 1 1 d . . . . .
C38 C 1.1066(7) 0.2328(5) 0.8401(6) 0.095(4) Uani 1 1 d . . . . .
H38 H 1.1352 0.2412 0.9114 0.114 Uiso 1 1 calc R . . . .
C54 C 0.8540(5) 0.3191(3) -0.3481(5) 0.055(2) Uani 1 1 d . . . . .
H54 H 0.8233 0.3095 -0.4188 0.067 Uiso 1 1 calc R . . . .
C53 C 0.9301(6) 0.3602(3) -0.3202(5) 0.0543(18) Uani 1 1 d . . . . .
H53 H 0.9509 0.3794 -0.3716 0.065 Uiso 1 1 calc R . . . .
C49 C 0.6225(5) 0.4034(3) -0.0018(5) 0.0508(16) Uani 1 1 d . . . . .
H49 H 0.6381 0.4407 0.0352 0.061 Uiso 1 1 calc R . . . .
C52 C 1.1106(5) 0.4286(3) -0.0762(5) 0.0519(17) Uani 1 1 d . . . . .
H52 H 1.1664 0.4562 -0.0533 0.062 Uiso 1 1 calc R . . . .
C57 C 1.0769(6) 0.4704(3) 0.4705(5) 0.067(2) Uani 1 1 d . . . . .
H57 H 1.1291 0.4471 0.5179 0.080 Uiso 1 1 calc R . . . .
C39 C 1.0296(8) 0.1947(5) 0.8083(7) 0.097(4) Uani 1 1 d . . . . .
H39 H 1.0048 0.1763 0.8579 0.116 Uiso 1 1 calc R . . . .
C43 C 0.6761(5) 0.0887(3) -0.0151(4) 0.0526(15) Uani 1 1 d . . . . .
H43 H 0.6162 0.0966 0.0072 0.063 Uiso 1 1 calc R . . . .
C56 C 1.0719(4) 0.4719(2) 0.3675(4) 0.0422(13) Uani 1 1 d . . . . .
C51 C 0.5962(5) 0.4153(3) -0.1183(6) 0.0623(18) Uani 1 1 d . . . . .
C47 C 0.8685(5) 0.0846(3) 0.0179(5) 0.0477(15) Uani 1 1 d . . . . .
H47 H 0.9405 0.0893 0.0627 0.057 Uiso 1 1 calc R . . . .
C41 C 0.8463(7) 0.1315(4) 0.5600(7) 0.083(3) Uani 1 1 d . . . . .
H41 H 0.7869 0.1061 0.5348 0.099 Uiso 1 1 calc R . . . .
C58 C 0.6560(5) 0.2489(3) 0.2676(6) 0.0735(19) Uani 1 1 d . . . . .
H58 H 0.6885 0.2463 0.2154 0.088 Uiso 1 1 calc R . . . .
C40 C 0.9805(7) 0.1791(4) 0.7011(6) 0.069(2) Uani 1 1 d . . . . .
C50 C 0.5263(4) 0.3748(3) 0.0230(5) 0.0606(17) Uani 1 1 d . . . . .
H50A H 0.5025 0.3407 -0.0212 0.073 Uiso 1 1 calc R . . . .
H50B H 0.5514 0.3618 0.0955 0.073 Uiso 1 1 calc R . . . .
C46 C 0.8497(6) 0.0648(3) -0.0834(5) 0.0610(17) Uani 1 1 d . . . . .
H46 H 0.9093 0.0572 -0.1062 0.073 Uiso 1 1 calc R . . . .
C45 C 0.7464(7) 0.0561(3) -0.1497(5) 0.0691(19) Uani 1 1 d . . . . .
H45 H 0.7351 0.0421 -0.2172 0.083 Uiso 1 1 calc R . . . .
C55 C 0.9920(5) 0.5046(3) 0.2982(6) 0.0703(19) Uani 1 1 d . . . . .
H55 H 0.9851 0.5047 0.2273 0.084 Uiso 1 1 calc R . . . .
C44 C 0.6579(6) 0.0682(3) -0.1167(5) 0.072(2) Uani 1 1 d . . . . .
H44 H 0.5864 0.0627 -0.1619 0.087 Uiso 1 1 calc R . . . .
C48 C 0.7459(6) 0.0246(3) 0.2375(5) 0.073(2) Uani 1 1 d . . . . .
H48A H 0.7734 -0.0056 0.2887 0.109 Uiso 1 1 calc GR . . . .
H48B H 0.7189 0.0075 0.1687 0.109 Uiso 1 1 calc GR . . . .
H48C H 0.6871 0.0449 0.2519 0.109 Uiso 1 1 calc GR . . . .
C80 C 1.2256(4) 0.1918(3) 0.1790(4) 0.0388(15) Uani 1 1 d . . . . .
H80 H 1.2641 0.1942 0.2548 0.047 Uiso 1 1 calc R . . . .
C73 C 1.3722(4) 0.1616(3) 0.5510(4) 0.0436(14) Uani 1 1 d . . . . .
H73 H 1.4314 0.1865 0.5440 0.052 Uiso 1 1 calc R . . . .
C82 C 1.1960(4) 0.1279(3) 0.1531(4) 0.0423(14) Uani 1 1 d . . . . .
C62 C 0.6187(5) 0.3024(4) 0.4016(5) 0.0706(19) Uani 1 1 d . . . . .
H62 H 0.6272 0.3360 0.4421 0.085 Uiso 1 1 calc R . . . .
C84 C 1.3023(5) 0.2178(3) 0.1245(5) 0.0542(17) Uani 1 1 d . . . . .
H84A H 1.3691 0.1946 0.1425 0.065 Uiso 1 1 calc R . . . .
H84B H 1.2666 0.2152 0.0492 0.065 Uiso 1 1 calc R . . . .
C74 C 1.3887(5) 0.1021(3) 0.5108(5) 0.0633(18) Uani 1 1 d . . . . .
H74A H 1.3746 0.1044 0.4357 0.076 Uiso 1 1 calc R . . . .
H74B H 1.3352 0.0754 0.5225 0.076 Uiso 1 1 calc R . . . .
C83 C 1.1899(5) 0.1035(3) 0.0572(5) 0.0628(17) Uani 1 1 d . . . . .
H83 H 1.2010 0.1269 0.0051 0.075 Uiso 1 1 calc R . . . .
C65 C 1.0047(7) 0.5035(4) 0.5049(7) 0.085(2) Uani 1 1 d . . . . .
H65 H 1.0093 0.5023 0.5751 0.102 Uiso 1 1 calc R . . . .
C71 C 1.2708(5) 0.4383(3) 0.4036(5) 0.0594(17) Uani 1 1 d . . . . .
H71A H 1.2945 0.4784 0.4190 0.071 Uiso 1 1 calc R . . . .
H71B H 1.2731 0.4198 0.4690 0.071 Uiso 1 1 calc R . . . .
C76 C 1.3813(4) 0.1625(3) 0.6672(5) 0.0476(17) Uani 1 1 d . . . . .
C81 C 1.1762(5) 0.0925(3) 0.2269(5) 0.0576(16) Uani 1 1 d . . . . .
H81 H 1.1787 0.1082 0.2914 0.069 Uiso 1 1 calc R . . . .
C64 C 0.9276(7) 0.5376(4) 0.4365(8) 0.091(3) Uani 1 1 d . . . . .
H64 H 0.8800 0.5604 0.4595 0.110 Uiso 1 1 calc R . . . .
C63 C 0.9213(7) 0.5378(4) 0.3338(8) 0.099(3) Uani 1 1 d . . . . .
H63 H 0.8682 0.5607 0.2864 0.119 Uiso 1 1 calc R . . . .
C79 C 1.4020(7) 0.1654(5) 0.8787(6) 0.102(3) Uani 1 1 d . . . . .
H79 H 1.4097 0.1664 0.9497 0.122 Uiso 1 1 calc R . . . .
C69 C 0.4285(5) 0.4156(3) 0.0062(6) 0.092(3) Uani 1 1 d . . . . .
H69A H 0.4518 0.4498 0.0486 0.138 Uiso 1 1 calc GR . . . .
H69B H 0.3720 0.3961 0.0259 0.138 Uiso 1 1 calc GR . . . .
H69C H 0.4000 0.4265 -0.0664 0.138 Uiso 1 1 calc GR . . . .
C77 C 1.4353(6) 0.2067(3) 0.7312(6) 0.071(2) Uani 1 1 d . . . . .
H77 H 1.4660 0.2367 0.7034 0.086 Uiso 1 1 calc R . . . .
C72 C 1.3488(5) 0.4076(4) 0.3596(6) 0.098(3) Uani 1 1 d . . . . .
H72A H 1.4225 0.4111 0.4076 0.146 Uiso 1 1 calc GR . . . .
H72B H 1.3447 0.4249 0.2935 0.146 Uiso 1 1 calc GR . . . .
H72C H 1.3291 0.3672 0.3493 0.146 Uiso 1 1 calc GR . . . .
C75 C 1.3371(6) 0.1193(4) 0.7107(5) 0.081(2) Uani 1 1 d . . . . .
H75 H 1.3004 0.0884 0.6693 0.097 Uiso 1 1 calc R . . . .
C61 C 0.5535(6) 0.2585(5) 0.4161(6) 0.103(3) Uani 1 1 d . . . . .
H61 H 0.5158 0.2629 0.4640 0.123 Uiso 1 1 calc R . . . .
C68 C 0.5735(6) 0.4715(4) -0.1561(7) 0.096(3) Uani 1 1 d . . . . .
H68 H 0.5763 0.5020 -0.1098 0.115 Uiso 1 1 calc R . . . .
C60 C 0.5439(6) 0.2082(5) 0.3602(8) 0.106(3) Uani 1 1 d . . . . .
H60 H 0.5045 0.1770 0.3743 0.127 Uiso 1 1 calc R . . . .
C78 C 1.4454(7) 0.2079(4) 0.8374(7) 0.098(3) Uani 1 1 d . . . . .
H78 H 1.4825 0.2385 0.8795 0.118 Uiso 1 1 calc R . . . .
C70 C 0.6539(7) 0.4399(3) 0.3221(7) 0.107(3) Uani 1 1 d . . . . .
H70A H 0.6582 0.4733 0.3661 0.161 Uiso 1 1 calc GR . . . .
H70B H 0.5884 0.4181 0.3169 0.161 Uiso 1 1 calc GR . . . .
H70C H 0.6516 0.4524 0.2535 0.161 Uiso 1 1 calc GR . . . .
C59 C 0.5927(6) 0.2029(4) 0.2818(8) 0.104(3) Uani 1 1 d . . . . .
H59 H 0.5828 0.1696 0.2406 0.125 Uiso 1 1 calc R . . . .
C66 C 0.5652(9) 0.3816(6) -0.2961(8) 0.147(5) Uani 1 1 d . . . . .
H66 H 0.5624 0.3511 -0.3423 0.176 Uiso 1 1 calc R . . . .
C67 C 0.5463(9) 0.4829(5) -0.2632(9) 0.133(4) Uani 1 1 d . . . . .
H67 H 0.5305 0.5206 -0.2891 0.160 Uiso 1 1 calc R . . . .
C86 C 1.1501(6) 0.0105(4) 0.1147(8) 0.090(3) Uani 1 1 d . . . . .
H86 H 1.1367 -0.0292 0.1026 0.109 Uiso 1 1 calc R . . . .
C87 C 1.1676(6) 0.0454(4) 0.0383(7) 0.086(2) Uani 1 1 d . . . . .
H87 H 1.1643 0.0295 -0.0261 0.103 Uiso 1 1 calc R . . . .
C88 C 1.5046(6) 0.0774(3) 0.5632(6) 0.097(3) Uani 1 1 d . . . . .
H88A H 1.5143 0.0681 0.6352 0.146 Uiso 1 1 calc GR . . . .
H88B H 1.5584 0.1058 0.5602 0.146 Uiso 1 1 calc GR . . . .
H88C H 1.5137 0.0427 0.5270 0.146 Uiso 1 1 calc GR . . . .
C85 C 1.1526(6) 0.0342(3) 0.2073(7) 0.081(2) Uani 1 1 d . . . . .
H85 H 1.1383 0.0111 0.2580 0.097 Uiso 1 1 calc R . . . .
C89 C 1.3469(7) 0.1211(5) 0.8186(7) 0.115(4) Uani 1 1 d . . . . .
H89 H 1.3155 0.0920 0.8476 0.137 Uiso 1 1 calc R . . . .
C90 C 0.5435(11) 0.4368(8) -0.3301(9) 0.161(6) Uani 1 1 d . . . . .
H90 H 0.5260 0.4442 -0.4015 0.194 Uiso 1 1 calc R . . . .
C1 C 1.3328(6) 0.2799(3) 0.1529(7) 0.085(3) Uani 1 1 d . . . . .
H1A H 1.3607 0.2837 0.2280 0.128 Uiso 1 1 calc GR . . . .
H1B H 1.2689 0.3041 0.1253 0.128 Uiso 1 1 calc GR . . . .
H1C H 1.3886 0.2917 0.1238 0.128 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Gd2 3.9354(3) . ?
Gd1 O5 2.336(4) . ?
Gd1 O4 2.565(4) . ?
Gd1 O7 2.383(4) . ?
Gd1 O1 2.352(4) . ?
Gd1 O9 2.517(4) . ?
Gd1 O10 2.483(3) . ?
Gd1 O11 2.453(4) . ?
Gd1 C21 2.907(5) . ?
Gd1 N1 2.606(5) . ?
Gd1 N2 2.556(5) . ?
Gd1 C35 2.815(6) . ?
Gd2 O5 2.610(4) . ?
Gd2 O4 2.340(3) . ?
Gd2 O2 2.333(4) . ?
Gd2 O6 2.336(4) . ?
Gd2 O8 2.472(4) . ?
Gd2 O12 2.503(3) . ?
Gd2 O13 2.430(4) . ?
Gd2 N4 2.550(4) . ?
Gd2 N3 2.625(4) . ?
Gd2 C18 2.919(5) . ?
Gd2 C36 2.826(5) . ?
O5 C18 1.264(6) . ?
O4 C21 1.268(6) . ?
O2 C5 1.248(6) . ?
O7 C2 1.257(6) . ?
O6 C2 1.258(6) . ?
O1 C5 1.247(6) . ?
C2 C19 1.540(7) . ?
C5 C34 1.517(8) . ?
O9 C21 1.241(6) . ?
O8 C18 1.243(6) . ?
O12 C36 1.255(8) . ?
O10 C35 1.235(8) . ?
O11 C35 1.261(7) . ?
O13 C36 1.256(7) . ?
N4 C29 1.362(7) . ?
N4 C25 1.317(7) . ?
N3 C30 1.357(6) . ?
N3 C33 1.308(7) . ?
C21 C22 1.509(7) . ?
C18 C80 1.513(7) . ?
C29 C28 1.399(7) . ?
C29 C30 1.432(8) . ?
N1 C15 1.351(8) . ?
N1 C16 1.307(8) . ?
N2 C14 1.367(8) . ?
N2 C10 1.311(8) . ?
C14 C15 1.430(10) . ?
C14 C13 1.423(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.372(9) . ?
C27 C26 1.374(8) . ?
C22 H22 0.9800 . ?
C22 C24 1.523(9) . ?
C22 C23 1.517(8) . ?
C35 C73 1.519(7) . ?
C36 C49 1.534(8) . ?
C15 C40 1.416(9) . ?
C28 C54 1.430(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.405(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.404(7) . ?
C24 C58 1.368(10) . ?
C24 C62 1.382(8) . ?
C19 H19 0.9800 . ?
C19 C20 1.521(7) . ?
C19 C42 1.506(7) . ?
C17 H17 0.9300 . ?
C17 C41 1.348(12) . ?
C17 C40 1.385(13) . ?
C30 C31 1.396(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.394(13) . ?
C12 C11 1.348(12) . ?
C34 H34 0.9800 . ?
C34 C56 1.525(7) . ?
C34 C71 1.524(7) . ?
C26 H26 0.9300 . ?
C33 H33 0.9300 . ?
C33 C52 1.410(8) . ?
C32 H32 0.9300 . ?
C32 C31 1.392(9) . ?
C32 C52 1.325(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C70 1.501(9) . ?
C16 H16 0.9300 . ?
C16 C41 1.397(9) . ?
C13 C38 1.443(12) . ?
C31 C53 1.440(8) . ?
C11 H11 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C48 1.506(7) . ?
C37 H37 0.9300 . ?
C37 C51 1.362(10) . ?
C37 C66 1.390(12) . ?
C42 C43 1.378(7) . ?
C42 C47 1.381(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.284(14) . ?
C54 H54 0.9300 . ?
C54 C53 1.320(10) . ?
C53 H53 0.9300 . ?
C49 H49 0.9800 . ?
C49 C51 1.518(9) . ?
C49 C50 1.529(8) . ?
C52 H52 0.9300 . ?
C57 H57 0.9300 . ?
C57 C56 1.369(8) . ?
C57 C65 1.388(9) . ?
C39 H39 0.9300 . ?
C39 C40 1.421(12) . ?
C43 H43 0.9300 . ?
C43 C44 1.394(8) . ?
C56 C55 1.365(7) . ?
C51 C68 1.382(9) . ?
C47 H47 0.9300 . ?
C47 C46 1.382(8) . ?
C41 H41 0.9300 . ?
C58 H58 0.9300 . ?
C58 C59 1.383(10) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C69 1.522(8) . ?
C46 H46 0.9300 . ?
C46 C45 1.350(9) . ?
C45 H45 0.9300 . ?
C45 C44 1.376(9) . ?
C55 H55 0.9300 . ?
C55 C63 1.384(10) . ?
C44 H44 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C80 H80 0.9800 . ?
C80 C82 1.526(9) . ?
C80 C84 1.527(8) . ?
C73 H73 0.9800 . ?
C73 C74 1.509(8) . ?
C73 C76 1.532(8) . ?
C82 C83 1.387(8) . ?
C82 C81 1.370(8) . ?
C62 H62 0.9300 . ?
C62 C61 1.363(10) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 C1 1.494(8) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 C88 1.532(8) . ?
C83 H83 0.9300 . ?
C83 C87 1.370(10) . ?
C65 H65 0.9300 . ?
C65 C64 1.359(11) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.496(8) . ?
C76 C77 1.365(9) . ?
C76 C75 1.365(9) . ?
C81 H81 0.9300 . ?
C81 C85 1.378(9) . ?
C64 H64 0.9300 . ?
C64 C63 1.359(11) . ?
C63 H63 0.9300 . ?
C79 H79 0.9300 . ?
C79 C78 1.331(12) . ?
C79 C89 1.348(12) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C77 H77 0.9300 . ?
C77 C78 1.395(10) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C75 H75 0.9300 . ?
C75 C89 1.419(10) . ?
C61 H61 0.9300 . ?
C61 C60 1.361(12) . ?
C68 H68 0.9300 . ?
C68 C67 1.395(11) . ?
C60 H60 0.9300 . ?
C60 C59 1.398(12) . ?
C78 H78 0.9300 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C59 H59 0.9300 . ?
C66 H66 0.9300 . ?
C66 C90 1.344(16) . ?
C67 H67 0.9300 . ?
C67 C90 1.383(15) . ?
C86 H86 0.9300 . ?
C86 C87 1.380(11) . ?
C86 C85 1.352(10) . ?
C87 H87 0.9300 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C85 H85 0.9300 . ?
C89 H89 0.9300 . ?
C90 H90 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

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
O5 Gd1 Gd2 39.78(10) . . ?
O5 Gd1 O4 74.49(11) . . ?
O5 Gd1 O7 72.52(15) . . ?
O5 Gd1 O1 77.51(16) . . ?
O5 Gd1 O9 124.57(14) . . ?
O5 Gd1 O10 79.45(12) . . ?
O5 Gd1 O11 95.74(16) . . ?
O5 Gd1 C21 100.21(14) . . ?
O5 Gd1 N1 146.14(18) . . ?
O5 Gd1 N2 146.22(16) . . ?
O5 Gd1 C35 89.58(15) . . ?
O4 Gd1 Gd2 34.74(7) . . ?
O4 Gd1 C21 25.83(12) . . ?
O4 Gd1 N1 103.51(14) . . ?
O4 Gd1 C35 163.54(14) . . ?
O7 Gd1 Gd2 68.19(10) . . ?
O7 Gd1 O4 71.43(15) . . ?
O7 Gd1 O9 95.26(14) . . ?
O7 Gd1 O10 126.00(15) . . ?
O7 Gd1 O11 85.35(14) . . ?
O7 Gd1 C21 81.31(15) . . ?
O7 Gd1 N1 74.88(16) . . ?
O7 Gd1 N2 138.70(16) . . ?
O7 Gd1 C35 108.13(17) . . ?
O1 Gd1 Gd2 69.61(9) . . ?
O1 Gd1 O4 72.20(14) . . ?
O1 Gd1 O7 137.65(14) . . ?
O1 Gd1 O9 77.81(14) . . ?
O1 Gd1 O10 75.22(15) . . ?
O1 Gd1 O11 127.34(13) . . ?
O1 Gd1 C21 75.27(14) . . ?
O1 Gd1 N1 135.02(15) . . ?
O1 Gd1 N2 79.95(15) . . ?
O1 Gd1 C35 100.76(17) . . ?
O9 Gd1 Gd2 85.06(8) . . ?
O9 Gd1 O4 50.85(11) . . ?
O9 Gd1 C21 25.15(12) . . ?
O9 Gd1 N1 67.19(15) . . ?
O9 Gd1 N2 73.74(13) . . ?
O9 Gd1 C35 143.62(14) . . ?
O10 Gd1 Gd2 113.85(9) . . ?
O10 Gd1 O4 141.76(14) . . ?
O10 Gd1 O9 138.24(15) . . ?
O10 Gd1 C21 149.81(17) . . ?
O10 Gd1 N1 113.64(15) . . ?
O10 Gd1 N2 70.63(14) . . ?
O10 Gd1 C35 26.00(17) . . ?
O11 Gd1 Gd2 132.44(10) . . ?
O11 Gd1 O4 156.54(15) . . ?
O11 Gd1 O9 138.01(14) . . ?
O11 Gd1 O10 52.37(15) . . ?
O11 Gd1 C21 155.03(14) . . ?
O11 Gd1 N1 72.58(15) . . ?
O11 Gd1 N2 78.43(15) . . ?
O11 Gd1 C35 26.58(16) . . ?
C21 Gd1 Gd2 60.43(10) . . ?
N1 Gd1 Gd2 131.01(11) . . ?
N1 Gd1 C21 83.57(15) . . ?
N1 Gd1 C35 91.99(17) . . ?
N2 Gd1 Gd2 145.99(11) . . ?
N2 Gd1 O4 121.46(14) . . ?
N2 Gd1 C21 97.99(15) . . ?
N2 Gd1 N1 64.09(17) . . ?
N2 Gd1 C35 70.28(15) . . ?
C35 Gd1 Gd2 129.11(12) . . ?
C35 Gd1 C21 168.21(16) . . ?
O5 Gd2 Gd1 34.92(8) . . ?
O5 Gd2 N3 109.52(13) . . ?
O5 Gd2 C18 25.65(13) . . ?
O5 Gd2 C36 157.97(14) . . ?
O4 Gd2 Gd1 38.66(10) . . ?
O4 Gd2 O5 73.55(12) . . ?
O4 Gd2 O8 123.68(13) . . ?
O4 Gd2 O12 79.31(11) . . ?
O4 Gd2 O13 89.53(17) . . ?
O4 Gd2 N4 144.33(13) . . ?
O4 Gd2 N3 147.17(17) . . ?
O4 Gd2 C18 99.06(15) . . ?
O4 Gd2 C36 84.44(15) . . ?
O2 Gd2 Gd1 67.04(10) . . ?
O2 Gd2 O5 70.75(14) . . ?
O2 Gd2 O4 74.61(14) . . ?
O2 Gd2 O6 136.23(14) . . ?
O2 Gd2 O8 91.39(15) . . ?
O2 Gd2 O12 126.83(15) . . ?
O2 Gd2 O13 81.44(15) . . ?
O2 Gd2 N4 139.22(14) . . ?
O2 Gd2 N3 75.86(14) . . ?
O2 Gd2 C18 79.91(15) . . ?
O2 Gd2 C36 104.85(17) . . ?
O6 Gd2 Gd1 69.67(9) . . ?
O6 Gd2 O5 70.30(14) . . ?
O6 Gd2 O4 75.92(17) . . ?
O6 Gd2 O8 78.90(15) . . ?
O6 Gd2 O12 77.38(14) . . ?
O6 Gd2 O13 129.83(14) . . ?
O6 Gd2 N4 79.70(14) . . ?
O6 Gd2 N3 136.66(15) . . ?
O6 Gd2 C18 73.60(14) . . ?
O6 Gd2 C36 103.70(17) . . ?
O8 Gd2 Gd1 85.38(8) . . ?
O8 Gd2 O5 50.59(11) . . ?
O8 Gd2 O12 141.03(14) . . ?
O8 Gd2 N4 75.49(12) . . ?
O8 Gd2 N3 70.87(15) . . ?
O8 Gd2 C18 24.95(12) . . ?
O8 Gd2 C36 150.85(14) . . ?
O12 Gd2 Gd1 114.14(9) . . ?
O12 Gd2 O5 141.76(14) . . ?
O12 Gd2 N4 70.18(13) . . ?
O12 Gd2 N3 107.93(13) . . ?
O12 Gd2 C18 150.37(16) . . ?
O12 Gd2 C36 26.35(16) . . ?
O13 Gd2 Gd1 123.57(12) . . ?
O13 Gd2 O5 150.32(16) . . ?
O13 Gd2 O8 142.93(15) . . ?
O13 Gd2 O12 52.63(14) . . ?
O13 Gd2 N4 86.43(15) . . ?
O13 Gd2 N3 72.11(14) . . ?
O13 Gd2 C18 156.54(15) . . ?
O13 Gd2 C36 26.29(16) . . ?
N4 Gd2 Gd1 146.50(10) . . ?
N4 Gd2 O5 121.49(14) . . ?
N4 Gd2 N3 63.36(14) . . ?
N4 Gd2 C18 98.55(15) . . ?
N4 Gd2 C36 76.46(15) . . ?
N3 Gd2 Gd1 135.15(9) . . ?
N3 Gd2 C18 89.57(15) . . ?
N3 Gd2 C36 89.53(16) . . ?
C18 Gd2 Gd1 60.52(11) . . ?
C36 Gd2 Gd1 123.10(11) . . ?
C36 Gd2 C18 174.78(17) . . ?
Gd1 O5 Gd2 105.30(14) . . ?
C18 O5 Gd1 163.2(4) . . ?
C18 O5 Gd2 90.9(3) . . ?
Gd2 O4 Gd1 106.61(14) . . ?
C21 O4 Gd1 92.3(3) . . ?
C21 O4 Gd2 159.7(4) . . ?
C5 O2 Gd2 140.0(4) . . ?
C2 O7 Gd1 137.9(4) . . ?
C2 O6 Gd2 137.3(3) . . ?
C5 O1 Gd1 135.7(3) . . ?
O7 C2 O6 126.3(5) . . ?
O7 C2 C19 117.6(5) . . ?
O6 C2 C19 116.0(5) . . ?
O2 C5 C34 116.8(5) . . ?
O1 C5 O2 125.5(5) . . ?
O1 C5 C34 117.7(5) . . ?
C21 O9 Gd1 95.3(3) . . ?
C18 O8 Gd2 98.1(3) . . ?
C36 O12 Gd2 91.3(3) . . ?
C35 O10 Gd1 92.2(3) . . ?
C35 O11 Gd1 92.9(4) . . ?
C36 O13 Gd2 94.7(4) . . ?
C29 N4 Gd2 121.2(4) . . ?
C25 N4 Gd2 120.4(4) . . ?
C25 N4 C29 118.4(5) . . ?
C30 N3 Gd2 118.8(4) . . ?
C33 N3 Gd2 123.1(4) . . ?
C33 N3 C30 118.1(5) . . ?
O4 C21 Gd1 61.8(3) . . ?
O4 C21 C22 118.7(5) . . ?
O9 C21 Gd1 59.6(3) . . ?
O9 C21 O4 120.9(5) . . ?
O9 C21 C22 120.3(5) . . ?
C22 C21 Gd1 170.8(4) . . ?
O5 C18 Gd2 63.4(3) . . ?
O5 C18 C80 118.8(5) . . ?
O8 C18 Gd2 57.0(3) . . ?
O8 C18 O5 120.4(5) . . ?
O8 C18 C80 120.9(5) . . ?
C80 C18 Gd2 177.2(4) . . ?
N4 C29 C28 121.9(6) . . ?
N4 C29 C30 118.4(4) . . ?
C28 C29 C30 119.7(5) . . ?
C15 N1 Gd1 118.5(4) . . ?
C16 N1 Gd1 124.0(4) . . ?
C16 N1 C15 117.5(6) . . ?
C14 N2 Gd1 119.6(4) . . ?
C10 N2 Gd1 121.6(5) . . ?
C10 N2 C14 118.8(6) . . ?
N2 C14 C15 118.9(5) . . ?
N2 C14 C13 121.0(8) . . ?
C13 C14 C15 120.0(7) . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.1(5) . . ?
C26 C27 H27 120.0 . . ?
C21 C22 H22 107.2 . . ?
C21 C22 C24 106.6(5) . . ?
C21 C22 C23 111.7(5) . . ?
C24 C22 H22 107.2 . . ?
C23 C22 H22 107.2 . . ?
C23 C22 C24 116.5(5) . . ?
O10 C35 Gd1 61.8(3) . . ?
O10 C35 O11 121.5(5) . . ?
O10 C35 C73 119.4(5) . . ?
O11 C35 Gd1 60.5(3) . . ?
O11 C35 C73 119.1(6) . . ?
C73 C35 Gd1 171.1(4) . . ?
O12 C36 Gd2 62.3(3) . . ?
O12 C36 O13 121.2(5) . . ?
O12 C36 C49 120.2(5) . . ?
O13 C36 Gd2 59.0(3) . . ?
O13 C36 C49 118.5(6) . . ?
C49 C36 Gd2 177.3(5) . . ?
N1 C15 C14 118.7(6) . . ?
N1 C15 C40 122.6(7) . . ?
C40 C15 C14 118.6(7) . . ?
C29 C28 C54 118.9(6) . . ?
C27 C28 C29 118.4(5) . . ?
C27 C28 C54 122.6(5) . . ?
N2 C10 H10 118.2 . . ?
N2 C10 C11 123.7(8) . . ?
C11 C10 H10 118.2 . . ?
N4 C25 H25 118.5 . . ?
N4 C25 C26 122.9(6) . . ?
C26 C25 H25 118.5 . . ?
C58 C24 C22 118.2(5) . . ?
C58 C24 C62 118.0(7) . . ?
C62 C24 C22 123.7(7) . . ?
C2 C19 H19 105.7 . . ?
C20 C19 C2 114.1(4) . . ?
C20 C19 H19 105.7 . . ?
C42 C19 C2 112.3(4) . . ?
C42 C19 H19 105.7 . . ?
C42 C19 C20 112.4(4) . . ?
C41 C17 H17 119.7 . . ?
C41 C17 C40 120.6(8) . . ?
C40 C17 H17 119.7 . . ?
N3 C30 C29 118.1(5) . . ?
N3 C30 C31 122.1(5) . . ?
C31 C30 C29 119.7(5) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.5(7) . . ?
C5 C34 H34 107.2 . . ?
C5 C34 C56 107.9(4) . . ?
C5 C34 C71 113.1(5) . . ?
C56 C34 H34 107.2 . . ?
C71 C34 H34 107.2 . . ?
C71 C34 C56 113.9(5) . . ?
C27 C26 C25 118.3(6) . . ?
C27 C26 H26 120.9 . . ?
C25 C26 H26 120.9 . . ?
N3 C33 H33 118.6 . . ?
N3 C33 C52 122.8(6) . . ?
C52 C33 H33 118.6 . . ?
C31 C32 H32 119.8 . . ?
C52 C32 H32 119.8 . . ?
C52 C32 C31 120.5(6) . . ?
C22 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C70 C23 C22 114.1(6) . . ?
C70 C23 H23A 108.7 . . ?
C70 C23 H23B 108.7 . . ?
N1 C16 H16 118.0 . . ?
N1 C16 C41 124.0(8) . . ?
C41 C16 H16 118.0 . . ?
C14 C13 C38 117.7(9) . . ?
C12 C13 C14 117.1(8) . . ?
C12 C13 C38 125.2(8) . . ?
C30 C31 C53 118.8(6) . . ?
C32 C31 C30 117.5(6) . . ?
C32 C31 C53 123.7(6) . . ?
C10 C11 H11 121.1 . . ?
C12 C11 C10 117.8(9) . . ?
C12 C11 H11 121.1 . . ?
C19 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C48 C20 C19 113.2(5) . . ?
C48 C20 H20A 108.9 . . ?
C48 C20 H20B 108.9 . . ?
C51 C37 H37 118.3 . . ?
C51 C37 C66 123.5(10) . . ?
C66 C37 H37 118.3 . . ?
C43 C42 C19 121.0(5) . . ?
C43 C42 C47 117.9(5) . . ?
C47 C42 C19 120.9(5) . . ?
C13 C38 H38 119.2 . . ?
C39 C38 C13 121.6(8) . . ?
C39 C38 H38 119.2 . . ?
C28 C54 H54 119.2 . . ?
C53 C54 C28 121.6(6) . . ?
C53 C54 H54 119.2 . . ?
C31 C53 H53 119.4 . . ?
C54 C53 C31 121.3(6) . . ?
C54 C53 H53 119.4 . . ?
C36 C49 H49 107.9 . . ?
C51 C49 C36 108.8(5) . . ?
C51 C49 H49 107.9 . . ?
C51 C49 C50 112.4(5) . . ?
C50 C49 C36 111.7(5) . . ?
C50 C49 H49 107.9 . . ?
C33 C52 H52 120.5 . . ?
C32 C52 C33 119.0(6) . . ?
C32 C52 H52 120.5 . . ?
C56 C57 H57 119.7 . . ?
C56 C57 C65 120.6(7) . . ?
C65 C57 H57 119.7 . . ?
C38 C39 H39 118.4 . . ?
C38 C39 C40 123.2(10) . . ?
C40 C39 H39 118.4 . . ?
C42 C43 H43 119.4 . . ?
C42 C43 C44 121.1(6) . . ?
C44 C43 H43 119.4 . . ?
C57 C56 C34 121.7(5) . . ?
C55 C56 C34 119.4(5) . . ?
C55 C56 C57 118.9(6) . . ?
C37 C51 C49 122.2(7) . . ?
C37 C51 C68 117.8(8) . . ?
C68 C51 C49 119.9(7) . . ?
C42 C47 H47 119.7 . . ?
C42 C47 C46 120.5(6) . . ?
C46 C47 H47 119.7 . . ?
C17 C41 C16 118.4(9) . . ?
C17 C41 H41 120.8 . . ?
C16 C41 H41 120.8 . . ?
C24 C58 H58 119.0 . . ?
C24 C58 C59 122.0(7) . . ?
C59 C58 H58 119.0 . . ?
C15 C40 C39 118.7(9) . . ?
C17 C40 C15 116.8(8) . . ?
C17 C40 C39 124.4(9) . . ?
C49 C50 H50A 109.0 . . ?
C49 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
C69 C50 C49 113.0(6) . . ?
C69 C50 H50A 109.0 . . ?
C69 C50 H50B 109.0 . . ?
C47 C46 H46 119.3 . . ?
C45 C46 C47 121.3(6) . . ?
C45 C46 H46 119.3 . . ?
C46 C45 H45 120.3 . . ?
C46 C45 C44 119.4(6) . . ?
C44 C45 H45 120.3 . . ?
C56 C55 H55 120.2 . . ?
C56 C55 C63 119.7(7) . . ?
C63 C55 H55 120.2 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.6(6) . . ?
C45 C44 H44 120.2 . . ?
C20 C48 H48A 109.5 . . ?
C20 C48 H48B 109.5 . . ?
C20 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C18 C80 H80 107.2 . . ?
C18 C80 C82 110.1(4) . . ?
C18 C80 C84 110.2(5) . . ?
C82 C80 H80 107.2 . . ?
C82 C80 C84 114.7(5) . . ?
C84 C80 H80 107.2 . . ?
C35 C73 H73 106.7 . . ?
C35 C73 C76 110.0(4) . . ?
C74 C73 C35 112.2(5) . . ?
C74 C73 H73 106.7 . . ?
C74 C73 C76 114.0(5) . . ?
C76 C73 H73 106.7 . . ?
C83 C82 C80 122.3(6) . . ?
C81 C82 C80 119.6(5) . . ?
C81 C82 C83 118.1(6) . . ?
C24 C62 H62 119.2 . . ?
C61 C62 C24 121.5(9) . . ?
C61 C62 H62 119.2 . . ?
C80 C84 H84A 108.8 . . ?
C80 C84 H84B 108.8 . . ?
H84A C84 H84B 107.7 . . ?
C1 C84 C80 114.0(6) . . ?
C1 C84 H84A 108.8 . . ?
C1 C84 H84B 108.8 . . ?
C73 C74 H74A 108.9 . . ?
C73 C74 H74B 108.9 . . ?
C73 C74 C88 113.5(5) . . ?
H74A C74 H74B 107.7 . . ?
C88 C74 H74A 108.9 . . ?
C88 C74 H74B 108.9 . . ?
C82 C83 H83 119.7 . . ?
C87 C83 C82 120.6(7) . . ?
C87 C83 H83 119.7 . . ?
C57 C65 H65 119.8 . . ?
C64 C65 C57 120.4(8) . . ?
C64 C65 H65 119.8 . . ?
C34 C71 H71A 109.1 . . ?
C34 C71 H71B 109.1 . . ?
H71A C71 H71B 107.9 . . ?
C72 C71 C34 112.4(5) . . ?
C72 C71 H71A 109.1 . . ?
C72 C71 H71B 109.1 . . ?
C77 C76 C73 120.6(7) . . ?
C75 C76 C73 121.7(6) . . ?
C75 C76 C77 117.7(7) . . ?
C82 C81 H81 119.5 . . ?
C82 C81 C85 121.1(7) . . ?
C85 C81 H81 119.5 . . ?
C65 C64 H64 120.7 . . ?
C65 C64 C63 118.7(8) . . ?
C63 C64 H64 120.7 . . ?
C55 C63 H63 119.2 . . ?
C64 C63 C55 121.6(8) . . ?
C64 C63 H63 119.2 . . ?
C78 C79 H79 119.7 . . ?
C78 C79 C89 120.7(8) . . ?
C89 C79 H79 119.7 . . ?
C50 C69 H69A 109.5 . . ?
C50 C69 H69B 109.5 . . ?
C50 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C76 C77 H77 119.3 . . ?
C76 C77 C78 121.4(8) . . ?
C78 C77 H77 119.3 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C76 C75 H75 119.7 . . ?
C76 C75 C89 120.6(8) . . ?
C89 C75 H75 119.7 . . ?
C62 C61 H61 120.1 . . ?
C60 C61 C62 119.8(8) . . ?
C60 C61 H61 120.1 . . ?
C51 C68 H68 119.8 . . ?
C51 C68 C67 120.5(10) . . ?
C67 C68 H68 119.8 . . ?
C61 C60 H60 119.7 . . ?
C61 C60 C59 120.6(8) . . ?
C59 C60 H60 119.7 . . ?
C79 C78 C77 120.2(9) . . ?
C79 C78 H78 119.9 . . ?
C77 C78 H78 119.9 . . ?
C23 C70 H70A 109.5 . . ?
C23 C70 H70B 109.5 . . ?
C23 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C58 C59 C60 117.9(8) . . ?
C58 C59 H59 121.1 . . ?
C60 C59 H59 121.1 . . ?
C37 C66 H66 121.4 . . ?
C90 C66 C37 117.1(12) . . ?
C90 C66 H66 121.4 . . ?
C68 C67 H67 120.8 . . ?
C90 C67 C68 118.5(10) . . ?
C90 C67 H67 120.8 . . ?
C87 C86 H86 120.2 . . ?
C85 C86 H86 120.2 . . ?
C85 C86 C87 119.6(8) . . ?
C83 C87 C86 120.1(7) . . ?
C83 C87 H87 119.9 . . ?
C86 C87 H87 119.9 . . ?
C74 C88 H88A 109.5 . . ?
C74 C88 H88B 109.5 . . ?
C74 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C81 C85 H85 119.8 . . ?
C86 C85 C81 120.4(8) . . ?
C86 C85 H85 119.8 . . ?
C79 C89 C75 119.4(9) . . ?
C79 C89 H89 120.3 . . ?
C75 C89 H89 120.3 . . ?
C66 C90 C67 122.7(11) . . ?
C66 C90 H90 118.7 . . ?
C67 C90 H90 118.7 . . ?
C84 C1 H1A 109.5 . . ?
C84 C1 H1B 109.5 . . ?
C84 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O5 C18 Gd2 164.7(14) . . . . ?
Gd1 O5 C18 O8 162.4(10) . . . . ?
Gd1 O5 C18 C80 -17.4(17) . . . . ?
Gd1 O4 C21 O9 7.9(6) . . . . ?
Gd1 O4 C21 C22 -169.6(5) . . . . ?
Gd1 O7 C2 O6 -2.2(9) . . . . ?
Gd1 O7 C2 C19 -178.4(4) . . . . ?
Gd1 O1 C5 O2 -5.3(9) . . . . ?
Gd1 O1 C5 C34 173.1(3) . . . . ?
Gd1 O9 C21 O4 -8.1(7) . . . . ?
Gd1 O9 C21 C22 169.3(5) . . . . ?
Gd1 O10 C35 O11 10.2(6) . . . . ?
Gd1 O10 C35 C73 -169.9(5) . . . . ?
Gd1 O11 C35 O10 -10.3(6) . . . . ?
Gd1 O11 C35 C73 169.8(5) . . . . ?
Gd1 N1 C15 C14 4.8(7) . . . . ?
Gd1 N1 C15 C40 -178.1(5) . . . . ?
Gd1 N1 C16 C41 177.7(5) . . . . ?
Gd1 N2 C14 C15 -3.3(7) . . . . ?
Gd1 N2 C14 C13 179.7(4) . . . . ?
Gd1 N2 C10 C11 -180.0(5) . . . . ?
Gd2 O5 C18 O8 -2.4(6) . . . . ?
Gd2 O5 C18 C80 177.9(5) . . . . ?
Gd2 O4 C21 Gd1 -159.1(12) . . . . ?
Gd2 O4 C21 O9 -151.2(8) . . . . ?
Gd2 O4 C21 C22 31.4(15) . . . . ?
Gd2 O2 C5 O1 20.9(10) . . . . ?
Gd2 O2 C5 C34 -157.5(4) . . . . ?
Gd2 O6 C2 O7 -7.9(9) . . . . ?
Gd2 O6 C2 C19 168.3(4) . . . . ?
Gd2 O8 C18 O5 2.5(6) . . . . ?
Gd2 O8 C18 C80 -177.8(5) . . . . ?
Gd2 O12 C36 O13 -2.6(6) . . . . ?
Gd2 O12 C36 C49 178.9(5) . . . . ?
Gd2 O13 C36 O12 2.7(6) . . . . ?
Gd2 O13 C36 C49 -178.8(5) . . . . ?
Gd2 N4 C29 C28 -177.7(4) . . . . ?
Gd2 N4 C29 C30 4.5(7) . . . . ?
Gd2 N4 C25 C26 176.9(5) . . . . ?
Gd2 N3 C30 C29 -2.4(7) . . . . ?
Gd2 N3 C30 C31 179.9(4) . . . . ?
Gd2 N3 C33 C52 179.5(4) . . . . ?
O5 C18 C80 C82 99.7(6) . . . . ?
O5 C18 C80 C84 -132.8(6) . . . . ?
O4 C21 C22 C24 103.6(6) . . . . ?
O4 C21 C22 C23 -128.0(6) . . . . ?
O2 C5 C34 C56 98.6(6) . . . . ?
O2 C5 C34 C71 -134.5(5) . . . . ?
O7 C2 C19 C20 -21.9(7) . . . . ?
O7 C2 C19 C42 -151.3(5) . . . . ?
O6 C2 C19 C20 161.6(5) . . . . ?
O6 C2 C19 C42 32.1(7) . . . . ?
O1 C5 C34 C56 -80.0(6) . . . . ?
O1 C5 C34 C71 46.9(7) . . . . ?
C2 C19 C20 C48 158.0(5) . . . . ?
C2 C19 C42 C43 -127.7(5) . . . . ?
C2 C19 C42 C47 56.7(7) . . . . ?
C5 C34 C56 C57 86.1(7) . . . . ?
C5 C34 C56 C55 -93.4(6) . . . . ?
C5 C34 C71 C72 60.2(7) . . . . ?
O9 C21 C22 C24 -73.9(7) . . . . ?
O9 C21 C22 C23 54.5(8) . . . . ?
O8 C18 C80 C82 -80.0(7) . . . . ?
O8 C18 C80 C84 47.5(8) . . . . ?
O12 C36 C49 C51 -100.0(7) . . . . ?
O12 C36 C49 C50 24.6(8) . . . . ?
O10 C35 C73 C74 -127.3(6) . . . . ?
O10 C35 C73 C76 104.8(6) . . . . ?
O11 C35 C73 C74 52.7(7) . . . . ?
O11 C35 C73 C76 -75.3(7) . . . . ?
O13 C36 C49 C51 81.5(7) . . . . ?
O13 C36 C49 C50 -153.9(6) . . . . ?
N4 C29 C28 C27 0.8(9) . . . . ?
N4 C29 C28 C54 -175.9(5) . . . . ?
N4 C29 C30 N3 -1.2(8) . . . . ?
N4 C29 C30 C31 176.5(5) . . . . ?
N4 C25 C26 C27 0.9(10) . . . . ?
N3 C30 C31 C32 0.3(9) . . . . ?
N3 C30 C31 C53 178.3(5) . . . . ?
N3 C33 C52 C32 0.9(10) . . . . ?
C21 C22 C24 C58 -62.9(7) . . . . ?
C21 C22 C24 C62 116.2(6) . . . . ?
C21 C22 C23 C70 162.8(6) . . . . ?
C18 C80 C82 C83 94.7(6) . . . . ?
C18 C80 C82 C81 -86.3(6) . . . . ?
C18 C80 C84 C1 56.6(7) . . . . ?
C29 N4 C25 C26 -1.1(9) . . . . ?
C29 C28 C54 C53 -1.8(10) . . . . ?
C29 C30 C31 C32 -177.4(5) . . . . ?
C29 C30 C31 C53 0.7(8) . . . . ?
N1 C15 C40 C17 -0.8(10) . . . . ?
N1 C15 C40 C39 -177.6(7) . . . . ?
N1 C16 C41 C17 1.7(12) . . . . ?
N2 C14 C15 N1 -1.1(9) . . . . ?
N2 C14 C15 C40 -178.3(6) . . . . ?
N2 C14 C13 C12 0.1(10) . . . . ?
N2 C14 C13 C38 179.2(6) . . . . ?
N2 C10 C11 C12 0.4(11) . . . . ?
C14 N2 C10 C11 -0.8(9) . . . . ?
C14 C15 C40 C17 176.3(7) . . . . ?
C14 C15 C40 C39 -0.4(10) . . . . ?
C14 C13 C38 C39 -1.5(13) . . . . ?
C27 C28 C54 C53 -178.3(7) . . . . ?
C22 C24 C58 C59 175.8(6) . . . . ?
C22 C24 C62 C61 -177.4(6) . . . . ?
C35 C73 C74 C88 170.1(6) . . . . ?
C35 C73 C76 C77 -94.3(7) . . . . ?
C35 C73 C76 C75 86.3(8) . . . . ?
C36 C49 C51 C37 50.1(9) . . . . ?
C36 C49 C51 C68 -131.1(7) . . . . ?
C36 C49 C50 C69 168.6(6) . . . . ?
C15 N1 C16 C41 -2.9(10) . . . . ?
C15 C14 C13 C12 -176.8(7) . . . . ?
C15 C14 C13 C38 2.3(10) . . . . ?
C28 C29 C30 N3 -179.1(5) . . . . ?
C28 C29 C30 C31 -1.4(8) . . . . ?
C28 C27 C26 C25 0.1(10) . . . . ?
C28 C54 C53 C31 1.2(10) . . . . ?
C10 N2 C14 C15 177.5(6) . . . . ?
C10 N2 C14 C13 0.5(9) . . . . ?
C25 N4 C29 C28 0.2(8) . . . . ?
C25 N4 C29 C30 -177.6(5) . . . . ?
C24 C22 C23 C70 -74.3(7) . . . . ?
C24 C58 C59 C60 0.6(11) . . . . ?
C24 C62 C61 C60 2.6(11) . . . . ?
C19 C42 C43 C44 -176.7(5) . . . . ?
C19 C42 C47 C46 177.3(5) . . . . ?
C30 N3 C33 C52 -1.2(9) . . . . ?
C30 C29 C28 C27 178.5(6) . . . . ?
C30 C29 C28 C54 1.9(9) . . . . ?
C30 C31 C53 C54 -0.6(10) . . . . ?
C12 C13 C38 C39 177.5(9) . . . . ?
C34 C56 C55 C63 -177.4(6) . . . . ?
C26 C27 C28 C29 -0.9(10) . . . . ?
C26 C27 C28 C54 175.7(6) . . . . ?
C33 N3 C30 C29 178.3(5) . . . . ?
C33 N3 C30 C31 0.6(8) . . . . ?
C32 C31 C53 C54 177.3(6) . . . . ?
C23 C22 C24 C58 171.6(6) . . . . ?
C23 C22 C24 C62 -9.3(8) . . . . ?
C16 N1 C15 C14 -174.7(6) . . . . ?
C16 N1 C15 C40 2.4(9) . . . . ?
C13 C14 C15 N1 175.9(6) . . . . ?
C13 C14 C15 C40 -1.3(9) . . . . ?
C13 C12 C11 C10 0.3(12) . . . . ?
C13 C38 C39 C40 -0.3(17) . . . . ?
C31 C32 C52 C33 0.0(10) . . . . ?
C11 C12 C13 C14 -0.5(12) . . . . ?
C11 C12 C13 C38 -179.5(7) . . . . ?
C20 C19 C42 C43 102.0(6) . . . . ?
C20 C19 C42 C47 -73.7(6) . . . . ?
C37 C51 C68 C67 0.5(12) . . . . ?
C37 C66 C90 C67 0(2) . . . . ?
C42 C19 C20 C48 -72.6(6) . . . . ?
C42 C43 C44 C45 0.4(10) . . . . ?
C42 C47 C46 C45 -1.6(10) . . . . ?
C38 C39 C40 C15 1.3(15) . . . . ?
C38 C39 C40 C17 -175.2(9) . . . . ?
C49 C51 C68 C67 -178.3(7) . . . . ?
C52 C32 C31 C30 -0.5(10) . . . . ?
C52 C32 C31 C53 -178.5(6) . . . . ?
C57 C56 C55 C63 3.1(10) . . . . ?
C57 C65 C64 C63 1.2(13) . . . . ?
C43 C42 C47 C46 1.5(8) . . . . ?
C56 C34 C71 C72 -176.1(5) . . . . ?
C56 C57 C65 C64 0.3(12) . . . . ?
C56 C55 C63 C64 -1.6(12) . . . . ?
C51 C37 C66 C90 0.4(16) . . . . ?
C51 C49 C50 C69 -68.8(8) . . . . ?
C51 C68 C67 C90 -0.5(16) . . . . ?
C47 C42 C43 C44 -0.9(8) . . . . ?
C47 C46 C45 C44 1.1(10) . . . . ?
C41 C17 C40 C15 -0.4(12) . . . . ?
C41 C17 C40 C39 176.1(8) . . . . ?
C58 C24 C62 C61 1.7(10) . . . . ?
C40 C17 C41 C16 0.1(13) . . . . ?
C50 C49 C51 C37 -74.1(8) . . . . ?
C50 C49 C51 C68 104.7(7) . . . . ?
C46 C45 C44 C43 -0.5(10) . . . . ?
C80 C82 C83 C87 177.2(6) . . . . ?
C80 C82 C81 C85 -178.0(6) . . . . ?
C73 C76 C77 C78 -179.3(6) . . . . ?
C73 C76 C75 C89 179.9(7) . . . . ?
C82 C80 C84 C1 -178.5(5) . . . . ?
C82 C83 C87 C86 0.5(11) . . . . ?
C82 C81 C85 C86 1.0(11) . . . . ?
C62 C24 C58 C59 -3.3(10) . . . . ?
C62 C61 C60 C59 -5.4(13) . . . . ?
C84 C80 C82 C83 -30.2(7) . . . . ?
C84 C80 C82 C81 148.7(5) . . . . ?
C74 C73 C76 C77 138.7(6) . . . . ?
C74 C73 C76 C75 -40.7(8) . . . . ?
C83 C82 C81 C85 1.0(9) . . . . ?
C65 C57 C56 C34 178.0(6) . . . . ?
C65 C57 C56 C55 -2.5(10) . . . . ?
C65 C64 C63 C55 -0.6(13) . . . . ?
C71 C34 C56 C57 -40.3(8) . . . . ?
C71 C34 C56 C55 140.1(6) . . . . ?
C76 C73 C74 C88 -64.1(7) . . . . ?
C76 C77 C78 C79 0.0(12) . . . . ?
C76 C75 C89 C79 -1.2(13) . . . . ?
C81 C82 C83 C87 -1.8(9) . . . . ?
C77 C76 C75 C89 0.5(11) . . . . ?
C75 C76 C77 C78 0.1(10) . . . . ?
C61 C60 C59 C58 3.8(13) . . . . ?
C68 C67 C90 C66 0(2) . . . . ?
C78 C79 C89 C75 1.3(14) . . . . ?
C66 C37 C51 C49 178.3(8) . . . . ?
C66 C37 C51 C68 -0.4(13) . . . . ?
C87 C86 C85 C81 -2.2(12) . . . . ?
C85 C86 C87 C83 1.5(12) . . . . ?
C89 C79 C78 C77 -0.7(14) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8
_database_code_depnum_ccdc_archive 'CCDC 1413804'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;
_audit_creation_date             2015-09-01
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.08.17 svn.r3210 for OlexSys, GUI svn.r5083)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H82 N4 O12 Tb2'
_chemical_formula_sum            'C84 H82 N4 O12 Tb2'
_chemical_formula_weight         1657.37
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.8517(15)
_cell_length_b                   22.976(3)
_cell_length_c                   13.4781(15)
_cell_angle_alpha                90
_cell_angle_beta                 109.129(3)
_cell_angle_gamma                90
_cell_volume                     3760.1(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9520
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      40.946
_cell_measurement_theta_min      3.104
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6545
_exptl_absorpt_correction_T_max  0.6988
_exptl_absorpt_process_details   CrystalClear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            59972
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        24.711
_diffrn_reflns_theta_max         24.711
_diffrn_reflns_theta_min         3.088
_diffrn_ambient_temperature      299.28
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                12300
_reflns_number_total             12565
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.010
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 
;
 Flack x determined using 5809 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.082(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         12565
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      1.237
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+8.8141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0711
_refine_special_details          ?
_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) groups
2. Rigid bond restraints
 C51, C52, C7, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O10) = Uanis(O11)
4.a Ternary CH refined with riding coordinates:
 C16(H16), C41(H41), C30(H30), C39(H39), C43(H43), C12(H12)
4.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C31(H31A,H31B), C18(H18A,H18B), C45(H45A,H45B), C14(H14A,
 H14B), C58(H58A,H58B)
4.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C10(H10), C28(H28), C8(H8), C19(H19), C3(H3), C27(H27), C21(H21),
 C20(H20), C37(H37), C1(H1), C9(H9), C34(H34), C2(H2), C35(H35), C36(H36),
 C50(H50), C49(H49), C51(H51), C52(H52), C53(H53), C57(H57), C71(H71), C76(H76),
  C75(H75), C65(H65), C69(H69), C48(H48), C77(H77), C72(H72), C54(H54),
 C73(H73), C74(H74), C68(H68), C55(H55), C66(H66), C56(H56), C62(H62), C63(H63),
  C61(H61), C67(H67), C79(H79), C80(H80), C78(H78), C81(H81), C82(H82)
4.d Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C), C64(H64A,H64B,H64C), C70(H70A,H70B,H70C), C84(H84A,H84B,
 H84C), C83(H83A,H83B,H83C), C85(H85A,H85B,H85C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 1.06054(3) 0.35756(2) 0.89338(3) 0.02533(10) Uani 1 1 d . . . . .
Tb2 Tb 0.92544(3) 0.41263(2) 0.60377(3) 0.02448(10) Uani 1 1 d . . . . .
O7 O 0.8981(4) 0.4126(4) 0.7663(4) 0.0299(12) Uani 1 1 d . . . . .
O8 O 1.0873(4) 0.3541(4) 0.7308(5) 0.0332(13) Uani 1 1 d . . . . .
O13 O 0.9179(5) 0.4186(4) 0.9333(5) 0.0421(16) Uani 1 1 d . . . . .
O10 O 1.1198(5) 0.4520(3) 0.8752(5) 0.0357(8) Uani 1 1 d . . . . .
O14 O 1.0686(4) 0.3550(4) 0.5649(4) 0.0379(14) Uani 1 1 d . . . . .
O11 O 0.8666(5) 0.3185(3) 0.6203(5) 0.0357(8) Uani 1 1 d . . . . .
O12 O 0.9346(5) 0.2886(3) 0.7888(5) 0.0372(16) Uani 1 1 d . . . . .
O15 O 1.2641(4) 0.3506(4) 0.9494(5) 0.0400(15) Uani 1 1 d . . . . .
O9 O 1.0542(5) 0.4773(3) 0.7075(5) 0.0350(15) Uani 1 1 d . . . . .
O17 O 0.7207(5) 0.4229(3) 0.5491(5) 0.0421(17) Uani 1 1 d . . . . .
N1 N 0.8399(6) 0.3851(3) 0.4110(6) 0.0334(17) Uani 1 1 d . . . . .
C15 C 1.1207(7) 0.3402(4) 0.6560(7) 0.029(2) Uani 1 1 d . . . . .
C40 C 0.8637(6) 0.4281(4) 0.8406(7) 0.028(2) Uani 1 1 d . . . . .
C32 C 0.8767(6) 0.2832(4) 0.6921(7) 0.0294(19) Uani 1 1 d . . . . .
C24 C 0.8661(6) 0.4129(6) 0.3350(6) 0.0374(19) Uani 1 1 d . . . . .
N4 N 1.1410(6) 0.3867(4) 1.0855(5) 0.0380(18) Uani 1 1 d . . . . .
C38 C 1.1060(6) 0.4878(4) 0.8012(7) 0.030(2) Uani 1 1 d . . . . .
N2 N 0.9960(6) 0.4696(4) 0.4700(5) 0.0316(15) Uani 1 1 d . . . . .
C6 C 1.1059(7) 0.3584(6) 1.1591(6) 0.044(2) Uani 1 1 d . . . . .
O16 O 1.1739(5) 0.2728(3) 0.9663(6) 0.0436(17) Uani 1 1 d . . . . .
O18 O 0.8186(5) 0.5010(3) 0.5558(7) 0.0507(19) Uani 1 1 d . . . . .
N3 N 0.9748(7) 0.3063(4) 1.0195(6) 0.0422(19) Uani 1 1 d . . . . .
C16 C 1.2249(6) 0.3037(5) 0.6793(7) 0.038(2) Uani 1 1 d . . . . .
H16 H 1.2637 0.3062 0.7551 0.045 Uiso 1 1 calc R . . . .
C26 C 0.7408(7) 0.3557(6) 0.2007(7) 0.051(2) Uani 1 1 d . . . . .
H26 H 0.7078 0.3455 0.1306 0.061 Uiso 1 1 calc R . . . .
C41 C 0.7492(7) 0.4565(4) 0.8113(8) 0.040(2) Uani 1 1 d . . . . .
H41 H 0.7255 0.4656 0.7361 0.048 Uiso 1 1 calc R . . . .
C11 C 1.2630(7) 0.3002(5) 0.9838(7) 0.037(2) Uani 1 1 d . . . . .
C23 C 0.9497(6) 0.4576(4) 0.3668(7) 0.0329(19) Uani 1 1 d . . . . .
C30 C 0.8029(7) 0.2282(4) 0.6650(7) 0.0342(19) Uani 1 1 d . . . . .
H30 H 0.7310 0.2404 0.6681 0.041 Uiso 1 1 calc R . . . .
C5 C 1.0198(8) 0.3169(5) 1.1246(8) 0.044(3) Uani 1 1 d . . . . .
C42 C 0.7271(7) 0.4767(5) 0.5372(7) 0.036(2) Uani 1 1 d . . . . .
C25 C 0.8185(8) 0.4005(5) 0.2283(7) 0.046(2) Uani 1 1 d . . . . .
C39 C 1.1510(8) 0.5486(4) 0.8275(8) 0.041(2) Uani 1 1 d . . . . .
H39 H 1.1510 0.5674 0.7622 0.050 Uiso 1 1 calc R . . . .
C33 C 0.7822(7) 0.2088(3) 0.5529(7) 0.0372(18) Uani 1 1 d . . . . .
C47 C 0.6720(7) 0.4097(6) 0.8277(8) 0.052(2) Uani 1 1 d . . . . .
C10 C 1.2185(8) 0.4262(5) 1.1160(9) 0.064(4) Uani 1 1 d . . . . .
H10 H 1.2441 0.4434 1.0659 0.077 Uiso 1 1 calc R . . . .
C28 C 0.7655(8) 0.3416(4) 0.3841(6) 0.039(2) Uani 1 1 d . . . . .
H28 H 0.7483 0.3211 0.4363 0.047 Uiso 1 1 calc R . . . .
C7 C 1.1500(10) 0.3743(6) 1.2669(8) 0.066(3) Uani 1 1 d . U . . .
C8 C 1.2302(11) 0.4176(9) 1.2940(9) 0.084(4) Uani 1 1 d . U . . .
H8 H 1.2607 0.4286 1.3640 0.101 Uiso 1 1 calc R . . . .
C17 C 1.1954(7) 0.2388(4) 0.6533(8) 0.044(2) Uani 1 1 d . . . . .
C22 C 0.9829(8) 0.4871(4) 0.2894(8) 0.043(2) Uani 1 1 d . . . . .
C13 C 1.3805(8) 0.2739(5) 1.1672(9) 0.049(3) Uani 1 1 d . . . . .
C19 C 1.0738(8) 0.5097(4) 0.4986(8) 0.042(2) Uani 1 1 d . . . . .
H19 H 1.1051 0.5183 0.5696 0.050 Uiso 1 1 calc R . . . .
C3 C 0.8889(15) 0.2512(7) 1.1614(13) 0.087(5) Uani 1 1 d . . . . .
H3 H 0.8606 0.2319 1.2075 0.104 Uiso 1 1 calc R . . . .
C27 C 0.7135(7) 0.3267(5) 0.2779(9) 0.055(3) Uani 1 1 d . . . . .
H27 H 0.6607 0.2974 0.2601 0.066 Uiso 1 1 calc R . . . .
C21 C 1.0653(9) 0.5281(5) 0.3227(10) 0.054(3) Uani 1 1 d . . . . .
H21 H 1.0894 0.5475 0.2737 0.065 Uiso 1 1 calc R . . . .
C46 C 0.7556(10) 0.5131(5) 0.8699(10) 0.070(3) Uani 1 1 d . . . . .
H46A H 0.8204 0.5344 0.8687 0.084 Uiso 1 1 calc R . . . .
H46B H 0.7640 0.5047 0.9426 0.084 Uiso 1 1 calc R . . . .
C20 C 1.1114(9) 0.5402(4) 0.4262(9) 0.049(2) Uani 1 1 d . . . . .
H20 H 1.1667 0.5680 0.4490 0.058 Uiso 1 1 calc R . . . .
C31 C 0.8386(8) 0.1777(4) 0.7414(7) 0.049(2) Uani 1 1 d . . . . .
H31A H 0.8970 0.1566 0.7265 0.059 Uiso 1 1 calc R . . . .
H31B H 0.8683 0.1931 0.8122 0.059 Uiso 1 1 calc R . . . .
C43 C 0.6224(8) 0.5138(4) 0.4991(9) 0.050(2) Uani 1 1 d . . . . .
H43 H 0.6381 0.5510 0.5364 0.060 Uiso 1 1 calc R . . . .
C37 C 0.6762(8) 0.2000(4) 0.4848(8) 0.052(2) Uani 1 1 d . . . . .
H37 H 0.6166 0.2082 0.5072 0.063 Uiso 1 1 calc R . . . .
C12 C 1.3720(7) 0.2735(4) 1.0511(8) 0.047(2) Uani 1 1 d . . . . .
H12 H 1.4309 0.2986 1.0442 0.056 Uiso 1 1 calc R . . . .
C4 C 0.9797(12) 0.2902(6) 1.1997(10) 0.071(4) Uani 1 1 d . . . . .
C1 C 0.8890(11) 0.2708(5) 0.9896(11) 0.064(3) Uani 1 1 d . . . . .
H1 H 0.8560 0.2639 0.9181 0.077 Uiso 1 1 calc R . . . .
C9 C 1.2646(10) 0.4439(6) 1.2209(10) 0.068(4) Uani 1 1 d . . . . .
H9 H 1.3177 0.4731 1.2396 0.082 Uiso 1 1 calc R . . . .
C34 C 0.8685(9) 0.1963(5) 0.5160(8) 0.051(2) Uani 1 1 d . . . . .
H34 H 0.9406 0.2016 0.5598 0.061 Uiso 1 1 calc R . . . .
C18 C 1.3009(8) 0.3293(5) 0.6244(9) 0.059(3) Uani 1 1 d . . . . .
H18A H 1.3673 0.3059 0.6417 0.071 Uiso 1 1 calc R . . . .
H18B H 1.2647 0.3270 0.5491 0.071 Uiso 1 1 calc R . . . .
C2 C 0.8457(13) 0.2433(6) 1.0581(14) 0.087(5) Uani 1 1 d . . . . .
H2 H 0.7854 0.2187 1.0318 0.104 Uiso 1 1 calc R . . . .
C45 C 0.5266(8) 0.4859(5) 0.5230(9) 0.065(3) Uani 1 1 d . . . . .
H45A H 0.5028 0.4519 0.4787 0.078 Uiso 1 1 calc R . . . .
H45B H 0.5512 0.4730 0.5955 0.078 Uiso 1 1 calc R . . . .
C44 C 0.5971(8) 0.5262(6) 0.3820(10) 0.068(3) Uani 1 1 d . . . . .
C14 C 1.3881(9) 0.2140(5) 1.0100(8) 0.061(3) Uani 1 1 d . . . . .
H14A H 1.3742 0.2165 0.9349 0.073 Uiso 1 1 calc R . . . .
H14B H 1.3347 0.1872 1.0214 0.073 Uiso 1 1 calc R . . . .
C35 C 0.8489(11) 0.1761(5) 0.4160(8) 0.063(3) Uani 1 1 d . . . . .
H35 H 0.9084 0.1683 0.3931 0.076 Uiso 1 1 calc R . . . .
C36 C 0.7456(12) 0.1673(5) 0.3494(8) 0.070(3) Uani 1 1 d . . . . .
H36 H 0.7340 0.1533 0.2819 0.084 Uiso 1 1 calc R . . . .
C50 C 0.8547(9) 0.4299(5) 0.1527(8) 0.056(3) Uani 1 1 d . . . . .
H50 H 0.8240 0.4203 0.0820 0.068 Uiso 1 1 calc R . . . .
C49 C 0.9309(10) 0.4702(6) 0.1814(8) 0.057(3) Uani 1 1 d . . . . .
H49 H 0.9523 0.4888 0.1299 0.068 Uiso 1 1 calc R . . . .
C59 C 1.0708(6) 0.5825(3) 0.8703(7) 0.039(2) Uani 1 1 d . . . . .
C51 C 1.1064(13) 0.3442(9) 1.3381(9) 0.094(5) Uani 1 1 d . U . . .
H51 H 1.1352 0.3533 1.4092 0.113 Uiso 1 1 calc R . . . .
C52 C 1.0288(15) 0.3049(10) 1.3090(12) 0.098(5) Uani 1 1 d . U . . .
H52 H 1.0053 0.2863 1.3592 0.118 Uiso 1 1 calc R . . . .
C53 C 0.6193(8) 0.4130(8) 0.9016(8) 0.075(3) Uani 1 1 d . . . . .
H53 H 0.6292 0.4462 0.9430 0.090 Uiso 1 1 calc R . . . .
C57 C 0.6558(8) 0.3603(6) 0.7667(11) 0.075(3) Uani 1 1 d . . . . .
H57 H 0.6881 0.3577 0.7144 0.090 Uiso 1 1 calc R . . . .
C71 C 1.1883(9) 0.2148(5) 0.5561(8) 0.062(3) Uani 1 1 d . . . . .
H71 H 1.1985 0.2384 0.5040 0.075 Uiso 1 1 calc R . . . .
C76 C 1.0764(10) 0.5809(6) 0.9718(9) 0.067(3) Uani 1 1 d . . . . .
H76 H 1.1284 0.5575 1.0190 0.081 Uiso 1 1 calc R . . . .
C58 C 1.2693(8) 0.5494(5) 0.9043(9) 0.059(3) Uani 1 1 d . . . . .
H58A H 1.2930 0.5894 0.9206 0.071 Uiso 1 1 calc R . . . .
H58B H 1.2715 0.5303 0.9692 0.071 Uiso 1 1 calc R . . . .
C75 C 1.1741(8) 0.2041(5) 0.7258(9) 0.058(3) Uani 1 1 d . . . . .
H75 H 1.1751 0.2198 0.7897 0.069 Uiso 1 1 calc R . . . .
C65 C 1.4350(10) 0.3180(6) 1.2307(10) 0.074(4) Uani 1 1 d . . . . .
H65 H 1.4661 0.3478 1.2028 0.089 Uiso 1 1 calc R . . . .
C69 C 1.3360(11) 0.2309(7) 1.2103(10) 0.089(4) Uani 1 1 d . . . . .
H69 H 1.2983 0.2005 1.1682 0.107 Uiso 1 1 calc R . . . .
C48 C 0.6575(10) 0.1793(5) 0.3834(8) 0.070(3) Uani 1 1 d . . . . .
H48 H 0.5859 0.1736 0.3386 0.084 Uiso 1 1 calc R . . . .
C77 C 0.9909(9) 0.6159(5) 0.7977(11) 0.072(3) Uani 1 1 d . . . . .
H77 H 0.9849 0.6158 0.7270 0.086 Uiso 1 1 calc R . . . .
C60 C 0.4298(10) 0.5265(6) 0.5058(13) 0.091(4) Uani 1 1 d . . . . .
H60A H 0.4061 0.5403 0.4346 0.137 Uiso 1 1 calc GR . . . .
H60B H 0.4514 0.5589 0.5530 0.137 Uiso 1 1 calc GR . . . .
H60C H 0.3705 0.5060 0.5187 0.137 Uiso 1 1 calc GR . . . .
C64 C 0.7464(11) 0.1359(5) 0.7368(10) 0.075(3) Uani 1 1 d . . . . .
H64A H 0.7147 0.1215 0.6664 0.112 Uiso 1 1 calc GR . . . .
H64B H 0.6909 0.1557 0.7574 0.112 Uiso 1 1 calc GR . . . .
H64C H 0.7751 0.1039 0.7836 0.112 Uiso 1 1 calc GR . . . .
C72 C 1.1664(10) 0.1571(7) 0.5369(12) 0.086(4) Uani 1 1 d . . . . .
H72 H 1.1634 0.1416 0.4723 0.103 Uiso 1 1 calc R . . . .
C54 C 0.5535(12) 0.3699(10) 0.9166(12) 0.108(6) Uani 1 1 d . . . . .
H54 H 0.5154 0.3748 0.9640 0.130 Uiso 1 1 calc R . . . .
C73 C 1.1487(11) 0.1216(6) 0.6115(15) 0.091(5) Uani 1 1 d . . . . .
H73 H 1.1357 0.0821 0.5987 0.109 Uiso 1 1 calc R . . . .
C70 C 1.5029(11) 0.1897(6) 1.0623(11) 0.091(4) Uani 1 1 d . . . . .
H70A H 1.5146 0.1572 1.0225 0.137 Uiso 1 1 calc GR . . . .
H70B H 1.5103 0.1773 1.1322 0.137 Uiso 1 1 calc GR . . . .
H70C H 1.5564 0.2194 1.0651 0.137 Uiso 1 1 calc GR . . . .
C74 C 1.1507(10) 0.1455(6) 0.7055(13) 0.083(4) Uani 1 1 d . . . . .
H74 H 1.1363 0.1222 0.7559 0.100 Uiso 1 1 calc R . . . .
C68 C 1.4009(13) 0.2765(10) 1.3788(12) 0.103(6) Uani 1 1 d . . . . .
H68 H 1.4080 0.2776 1.4497 0.124 Uiso 1 1 calc R . . . .
C55 C 0.5440(12) 0.3190(8) 0.8608(15) 0.108(6) Uani 1 1 d . . . . .
H55 H 0.5056 0.2878 0.8758 0.129 Uiso 1 1 calc R . . . .
C66 C 1.4449(14) 0.3192(8) 1.3371(12) 0.105(6) Uani 1 1 d . . . . .
H66 H 1.4822 0.3497 1.3793 0.126 Uiso 1 1 calc R . . . .
C56 C 0.5917(11) 0.3138(7) 0.7813(16) 0.110(6) Uani 1 1 d . . . . .
H56 H 0.5813 0.2805 0.7398 0.132 Uiso 1 1 calc R . . . .
C62 C 0.5916(12) 0.4828(9) 0.3110(12) 0.095(6) Uani 1 1 d . . . . .
H62 H 0.6066 0.4449 0.3355 0.114 Uiso 1 1 calc R . . . .
C63 C 0.5461(17) 0.5938(10) 0.2365(17) 0.131(7) Uani 1 1 d . . . . .
H63 H 0.5295 0.6314 0.2104 0.157 Uiso 1 1 calc R . . . .
C61 C 0.5736(11) 0.5834(7) 0.3452(13) 0.097(5) Uani 1 1 d . . . . .
H61 H 0.5761 0.6138 0.3915 0.116 Uiso 1 1 calc R . . . .
C67 C 1.3466(13) 0.2319(10) 1.3186(12) 0.114(6) Uani 1 1 d . . . . .
H67 H 1.3166 0.2022 1.3477 0.136 Uiso 1 1 calc R . . . .
C79 C 1.0039(12) 0.6146(7) 1.0065(12) 0.087(4) Uani 1 1 d . . . . .
H79 H 1.0080 0.6133 1.0766 0.105 Uiso 1 1 calc R . . . .
C84 C 1.3327(10) 0.3915(6) 0.6537(13) 0.086(4) Uani 1 1 d . . . . .
H84A H 1.2705 0.4163 0.6222 0.130 Uiso 1 1 calc GR . . . .
H84B H 1.3920 0.4024 0.6288 0.130 Uiso 1 1 calc GR . . . .
H84C H 1.3559 0.3956 0.7287 0.130 Uiso 1 1 calc GR . . . .
C80 C 0.9210(12) 0.6493(6) 0.8333(16) 0.098(5) Uani 1 1 d . . . . .
H80 H 0.8681 0.6723 0.7859 0.118 Uiso 1 1 calc R . . . .
C78 C 0.9278(12) 0.6492(6) 0.9378(16) 0.096(5) Uani 1 1 d . . . . .
H78 H 0.8811 0.6724 0.9608 0.115 Uiso 1 1 calc R . . . .
C83 C 0.6545(12) 0.5513(7) 0.8238(14) 0.110(5) Uani 1 1 d . . . . .
H83A H 0.6488 0.5623 0.7535 0.165 Uiso 1 1 calc GR . . . .
H83B H 0.6613 0.5857 0.8660 0.165 Uiso 1 1 calc GR . . . .
H83C H 0.5898 0.5302 0.8229 0.165 Uiso 1 1 calc GR . . . .
C81 C 0.5645(16) 0.4929(12) 0.2029(14) 0.146(9) Uani 1 1 d . . . . .
H81 H 0.5607 0.4625 0.1563 0.175 Uiso 1 1 calc R . . . .
C82 C 0.5439(19) 0.5483(14) 0.1687(17) 0.163(11) Uani 1 1 d . . . . .
H82 H 0.5278 0.5561 0.0975 0.196 Uiso 1 1 calc R . . . .
C85 C 1.3475(10) 0.5186(7) 0.8578(13) 0.105(5) Uani 1 1 d . . . . .
H85A H 1.3420 0.5360 0.7915 0.157 Uiso 1 1 calc GR . . . .
H85B H 1.3281 0.4782 0.8477 0.157 Uiso 1 1 calc GR . . . .
H85C H 1.4216 0.5222 0.9049 0.157 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 Tb2 3.9257(5) . ?
Tb1 O7 2.558(6) . ?
Tb1 O8 2.328(6) . ?
Tb1 O13 2.503(6) . ?
Tb1 O10 2.338(6) . ?
Tb1 O12 2.371(7) . ?
Tb1 O15 2.478(5) . ?
Tb1 C40 2.891(8) . ?
Tb1 N4 2.543(7) . ?
Tb1 O16 2.438(7) . ?
Tb1 N3 2.593(8) . ?
Tb1 C11 2.813(8) . ?
Tb2 O7 2.330(5) . ?
Tb2 O8 2.595(6) . ?
Tb2 O14 2.459(6) . ?
Tb2 O11 2.326(6) . ?
Tb2 O9 2.321(6) . ?
Tb2 O17 2.500(5) . ?
Tb2 N1 2.547(8) . ?
Tb2 C15 2.899(8) . ?
Tb2 N2 2.620(7) . ?
Tb2 O18 2.417(7) . ?
Tb2 C42 2.822(8) . ?
O7 C40 1.272(10) . ?
O8 C15 1.259(10) . ?
O13 C40 1.234(10) . ?
O10 C38 1.260(10) . ?
O14 C15 1.239(11) . ?
O11 C32 1.236(11) . ?
O12 C32 1.278(11) . ?
O15 C11 1.250(13) . ?
O9 C38 1.243(11) . ?
O17 C42 1.252(13) . ?
N1 C24 1.341(12) . ?
N1 C28 1.349(11) . ?
C15 C16 1.523(12) . ?
C40 C41 1.538(10) . ?
C32 C30 1.550(11) . ?
C24 C23 1.446(14) . ?
C24 C25 1.396(12) . ?
N4 C6 1.380(13) . ?
N4 C10 1.311(14) . ?
C38 C39 1.509(12) . ?
N2 C23 1.350(11) . ?
N2 C19 1.320(12) . ?
C6 C5 1.418(16) . ?
C6 C7 1.423(13) . ?
O16 C11 1.259(12) . ?
O18 C42 1.250(11) . ?
N3 C5 1.365(13) . ?
N3 C1 1.324(15) . ?
C16 H16 0.9800 . ?
C16 C17 1.551(14) . ?
C16 C18 1.524(13) . ?
C26 H26 0.9300 . ?
C26 C25 1.398(16) . ?
C26 C27 1.374(16) . ?
C41 H41 0.9800 . ?
C41 C47 1.528(14) . ?
C41 C46 1.509(15) . ?
C11 C12 1.526(12) . ?
C23 C22 1.421(12) . ?
C30 H30 0.9800 . ?
C30 C33 1.512(12) . ?
C30 C31 1.519(12) . ?
C5 C4 1.417(15) . ?
C42 C43 1.532(12) . ?
C25 C50 1.422(14) . ?
C39 H39 0.9800 . ?
C39 C59 1.546(12) . ?
C39 C58 1.534(13) . ?
C33 C37 1.385(12) . ?
C33 C34 1.386(13) . ?
C47 C53 1.378(14) . ?
C47 C57 1.377(18) . ?
C10 H10 0.9300 . ?
C10 C9 1.402(15) . ?
C28 H28 0.9300 . ?
C28 C27 1.410(13) . ?
C7 C8 1.39(2) . ?
C7 C51 1.44(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.35(2) . ?
C17 C71 1.396(13) . ?
C17 C75 1.357(14) . ?
C22 C21 1.377(16) . ?
C22 C49 1.441(15) . ?
C13 C12 1.533(14) . ?
C13 C65 1.363(17) . ?
C13 C69 1.363(17) . ?
C19 H19 0.9300 . ?
C19 C20 1.409(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.43(2) . ?
C3 C2 1.33(2) . ?
C27 H27 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.354(16) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C83 1.521(16) . ?
C20 H20 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C64 1.510(14) . ?
C43 H43 0.9800 . ?
C43 C45 1.513(14) . ?
C43 C44 1.530(16) . ?
C37 H37 0.9300 . ?
C37 C48 1.392(14) . ?
C12 H12 0.9800 . ?
C12 C14 1.516(14) . ?
C4 C52 1.44(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.377(16) . ?
C9 H9 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.369(14) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C84 1.504(16) . ?
C2 H2 0.9300 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C60 1.509(14) . ?
C44 C62 1.37(2) . ?
C44 C61 1.400(17) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C70 1.517(15) . ?
C35 H35 0.9300 . ?
C35 C36 1.353(16) . ?
C36 H36 0.9300 . ?
C36 C48 1.380(17) . ?
C50 H50 0.9300 . ?
C50 C49 1.311(17) . ?
C49 H49 0.9300 . ?
C59 C76 1.347(14) . ?
C59 C77 1.393(13) . ?
C51 H51 0.9300 . ?
C51 C52 1.31(3) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C53 C54 1.36(2) . ?
C57 H57 0.9300 . ?
C57 C56 1.402(19) . ?
C71 H71 0.9300 . ?
C71 C72 1.362(18) . ?
C76 H76 0.9300 . ?
C76 C79 1.403(17) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C85 1.523(16) . ?
C75 H75 0.9300 . ?
C75 C74 1.387(16) . ?
C65 H65 0.9300 . ?
C65 C66 1.40(2) . ?
C69 H69 0.9300 . ?
C69 C67 1.422(19) . ?
C48 H48 0.9300 . ?
C77 H77 0.9300 . ?
C77 C80 1.381(19) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C72 H72 0.9300 . ?
C72 C73 1.37(2) . ?
C54 H54 0.9300 . ?
C54 C55 1.37(2) . ?
C73 H73 0.9300 . ?
C73 C74 1.37(2) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C74 H74 0.9300 . ?
C68 H68 0.9300 . ?
C68 C66 1.34(2) . ?
C68 C67 1.35(2) . ?
C55 H55 0.9300 . ?
C55 C56 1.40(2) . ?
C66 H66 0.9300 . ?
C56 H56 0.9300 . ?
C62 H62 0.9300 . ?
C62 C81 1.40(2) . ?
C63 H63 0.9300 . ?
C63 C61 1.41(2) . ?
C63 C82 1.38(3) . ?
C61 H61 0.9300 . ?
C67 H67 0.9300 . ?
C79 H79 0.9300 . ?
C79 C78 1.36(2) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C80 H80 0.9300 . ?
C80 C78 1.38(2) . ?
C78 H78 0.9300 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C81 H81 0.9300 . ?
C81 C82 1.35(3) . ?
C82 H82 0.9300 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?

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
O7 Tb1 Tb2 34.63(11) . . ?
O7 Tb1 C40 26.1(2) . . ?
O7 Tb1 N3 103.6(2) . . ?
O7 Tb1 C11 163.2(2) . . ?
O8 Tb1 Tb2 39.52(15) . . ?
O8 Tb1 O7 74.13(18) . . ?
O8 Tb1 O13 124.5(2) . . ?
O8 Tb1 O10 77.2(3) . . ?
O8 Tb1 O12 72.6(2) . . ?
O8 Tb1 O15 79.50(19) . . ?
O8 Tb1 C40 100.1(2) . . ?
O8 Tb1 N4 146.2(2) . . ?
O8 Tb1 O16 95.7(3) . . ?
O8 Tb1 N3 145.8(3) . . ?
O8 Tb1 C11 89.5(2) . . ?
O13 Tb1 Tb2 85.22(14) . . ?
O13 Tb1 O7 51.14(18) . . ?
O13 Tb1 C40 25.2(2) . . ?
O13 Tb1 N4 73.5(2) . . ?
O13 Tb1 N3 67.3(2) . . ?
O13 Tb1 C11 143.9(2) . . ?
O10 Tb1 Tb2 69.50(14) . . ?
O10 Tb1 O7 72.2(2) . . ?
O10 Tb1 O13 77.9(2) . . ?
O10 Tb1 O12 137.7(2) . . ?
O10 Tb1 O15 75.2(2) . . ?
O10 Tb1 C40 75.1(2) . . ?
O10 Tb1 N4 79.9(2) . . ?
O10 Tb1 O16 127.7(2) . . ?
O10 Tb1 N3 135.5(2) . . ?
O10 Tb1 C11 101.2(3) . . ?
O12 Tb1 Tb2 68.33(16) . . ?
O12 Tb1 O7 71.5(2) . . ?
O12 Tb1 O13 95.5(2) . . ?
O12 Tb1 O15 125.8(2) . . ?
O12 Tb1 C40 81.7(2) . . ?
O12 Tb1 N4 138.7(3) . . ?
O12 Tb1 O16 84.7(2) . . ?
O12 Tb1 N3 74.5(3) . . ?
O12 Tb1 C11 107.4(3) . . ?
O15 Tb1 Tb2 113.72(14) . . ?
O15 Tb1 O7 141.6(2) . . ?
O15 Tb1 O13 138.1(2) . . ?
O15 Tb1 C40 149.6(3) . . ?
O15 Tb1 N4 70.7(2) . . ?
O15 Tb1 N3 113.8(2) . . ?
O15 Tb1 C11 26.4(3) . . ?
C40 Tb1 Tb2 60.56(17) . . ?
N4 Tb1 Tb2 145.85(18) . . ?
N4 Tb1 O7 121.5(2) . . ?
N4 Tb1 C40 97.7(2) . . ?
N4 Tb1 N3 64.5(3) . . ?
N4 Tb1 C11 70.9(3) . . ?
O16 Tb1 Tb2 132.04(18) . . ?
O16 Tb1 O7 156.0(2) . . ?
O16 Tb1 O13 138.1(2) . . ?
O16 Tb1 O15 52.7(2) . . ?
O16 Tb1 C40 155.0(2) . . ?
O16 Tb1 N4 79.0(2) . . ?
O16 Tb1 N3 72.5(2) . . ?
O16 Tb1 C11 26.5(3) . . ?
N3 Tb1 Tb2 130.84(18) . . ?
N3 Tb1 C40 83.7(2) . . ?
N3 Tb1 C11 92.0(3) . . ?
C11 Tb1 Tb2 128.82(18) . . ?
C11 Tb1 C40 168.5(3) . . ?
O7 Tb2 Tb1 38.60(15) . . ?
O7 Tb2 O8 73.40(19) . . ?
O7 Tb2 O14 123.6(2) . . ?
O7 Tb2 O17 79.0(2) . . ?
O7 Tb2 N1 144.2(2) . . ?
O7 Tb2 C15 99.0(2) . . ?
O7 Tb2 N2 147.2(3) . . ?
O7 Tb2 O18 90.3(3) . . ?
O7 Tb2 C42 84.3(2) . . ?
O8 Tb2 Tb1 34.82(12) . . ?
O8 Tb2 C15 25.7(2) . . ?
O8 Tb2 N2 109.3(2) . . ?
O8 Tb2 C42 157.7(2) . . ?
O14 Tb2 Tb1 85.43(13) . . ?
O14 Tb2 O8 50.77(18) . . ?
O14 Tb2 O17 141.0(2) . . ?
O14 Tb2 N1 75.6(2) . . ?
O14 Tb2 C15 25.0(2) . . ?
O14 Tb2 N2 70.8(2) . . ?
O14 Tb2 C42 150.9(2) . . ?
O11 Tb2 Tb1 69.92(15) . . ?
O11 Tb2 O7 75.8(3) . . ?
O11 Tb2 O8 70.8(2) . . ?
O11 Tb2 O14 79.0(3) . . ?
O11 Tb2 O17 76.9(2) . . ?
O11 Tb2 N1 79.7(2) . . ?
O11 Tb2 C15 74.1(2) . . ?
O11 Tb2 N2 136.7(2) . . ?
O11 Tb2 O18 129.2(2) . . ?
O11 Tb2 C42 103.1(3) . . ?
O9 Tb2 Tb1 67.14(16) . . ?
O9 Tb2 O7 74.4(2) . . ?
O9 Tb2 O8 71.0(2) . . ?
O9 Tb2 O14 92.2(2) . . ?
O9 Tb2 O11 136.7(2) . . ?
O9 Tb2 O17 126.2(2) . . ?
O9 Tb2 N1 139.3(2) . . ?
O9 Tb2 C15 80.3(2) . . ?
O9 Tb2 N2 75.8(2) . . ?
O9 Tb2 O18 81.6(2) . . ?
O9 Tb2 C42 104.4(3) . . ?
O17 Tb2 Tb1 113.80(16) . . ?
O17 Tb2 O8 141.5(2) . . ?
O17 Tb2 N1 70.2(2) . . ?
O17 Tb2 C15 150.4(2) . . ?
O17 Tb2 N2 108.5(2) . . ?
O17 Tb2 C42 26.3(3) . . ?
N1 Tb2 Tb1 146.80(17) . . ?
N1 Tb2 O8 122.0(2) . . ?
N1 Tb2 C15 99.0(2) . . ?
N1 Tb2 N2 63.5(2) . . ?
N1 Tb2 C42 76.2(2) . . ?
C15 Tb2 Tb1 60.51(17) . . ?
N2 Tb2 Tb1 134.88(15) . . ?
N2 Tb2 C15 89.2(2) . . ?
N2 Tb2 C42 90.0(2) . . ?
O18 Tb2 Tb1 124.3(2) . . ?
O18 Tb2 O8 150.9(3) . . ?
O18 Tb2 O14 142.6(3) . . ?
O18 Tb2 O17 52.5(2) . . ?
O18 Tb2 N1 85.3(3) . . ?
O18 Tb2 C15 156.6(2) . . ?
O18 Tb2 N2 72.0(2) . . ?
O18 Tb2 C42 26.2(3) . . ?
C42 Tb2 Tb1 122.90(18) . . ?
C42 Tb2 C15 174.9(3) . . ?
Tb2 O7 Tb1 106.8(2) . . ?
C40 O7 Tb1 91.7(5) . . ?
C40 O7 Tb2 159.9(6) . . ?
Tb1 O8 Tb2 105.7(2) . . ?
C15 O8 Tb1 163.0(7) . . ?
C15 O8 Tb2 90.7(5) . . ?
C40 O13 Tb1 95.3(5) . . ?
C38 O10 Tb1 136.3(6) . . ?
C15 O14 Tb2 97.7(5) . . ?
C32 O11 Tb2 137.0(6) . . ?
C32 O12 Tb1 136.7(6) . . ?
C11 O15 Tb1 91.9(5) . . ?
C38 O9 Tb2 140.8(6) . . ?
C42 O17 Tb2 91.4(5) . . ?
C24 N1 Tb2 121.9(6) . . ?
C24 N1 C28 118.8(8) . . ?
C28 N1 Tb2 119.3(5) . . ?
O8 C15 Tb2 63.5(5) . . ?
O8 C15 C16 118.8(8) . . ?
O14 C15 Tb2 57.2(4) . . ?
O14 C15 O8 120.6(8) . . ?
O14 C15 C16 120.5(7) . . ?
C16 C15 Tb2 177.2(6) . . ?
O7 C40 Tb1 62.2(4) . . ?
O7 C40 C41 117.9(8) . . ?
O13 C40 Tb1 59.5(4) . . ?
O13 C40 O7 121.4(7) . . ?
O13 C40 C41 120.7(7) . . ?
C41 C40 Tb1 171.0(6) . . ?
O11 C32 O12 127.7(8) . . ?
O11 C32 C30 116.8(7) . . ?
O12 C32 C30 115.3(8) . . ?
N1 C24 C23 117.4(7) . . ?
N1 C24 C25 123.8(10) . . ?
C25 C24 C23 118.8(9) . . ?
C6 N4 Tb1 119.2(7) . . ?
C10 N4 Tb1 121.0(7) . . ?
C10 N4 C6 119.7(9) . . ?
O10 C38 C39 118.4(8) . . ?
O9 C38 O10 124.5(8) . . ?
O9 C38 C39 117.0(8) . . ?
C23 N2 Tb2 118.1(6) . . ?
C19 N2 Tb2 123.2(6) . . ?
C19 N2 C23 118.7(8) . . ?
N4 C6 C5 119.0(8) . . ?
N4 C6 C7 119.9(12) . . ?
C5 C6 C7 121.0(10) . . ?
C11 O16 Tb1 93.6(6) . . ?
C42 O18 Tb2 95.3(6) . . ?
C5 N3 Tb1 118.2(7) . . ?
C1 N3 Tb1 124.8(7) . . ?
C1 N3 C5 117.0(9) . . ?
C15 C16 H16 107.2 . . ?
C15 C16 C17 110.5(7) . . ?
C15 C16 C18 110.4(8) . . ?
C17 C16 H16 107.2 . . ?
C18 C16 H16 107.2 . . ?
C18 C16 C17 114.1(8) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C27 C26 C25 119.5(8) . . ?
C40 C41 H41 107.6 . . ?
C47 C41 C40 106.0(8) . . ?
C47 C41 H41 107.6 . . ?
C46 C41 C40 110.4(8) . . ?
C46 C41 H41 107.6 . . ?
C46 C41 C47 117.2(9) . . ?
O15 C11 Tb1 61.7(4) . . ?
O15 C11 O16 120.9(8) . . ?
O15 C11 C12 118.2(8) . . ?
O16 C11 Tb1 59.9(5) . . ?
O16 C11 C12 120.8(9) . . ?
C12 C11 Tb1 169.9(7) . . ?
N2 C23 C24 119.0(8) . . ?
N2 C23 C22 121.4(9) . . ?
C22 C23 C24 119.6(8) . . ?
C32 C30 H30 105.6 . . ?
C33 C30 C32 111.7(7) . . ?
C33 C30 H30 105.6 . . ?
C33 C30 C31 111.5(7) . . ?
C31 C30 C32 115.9(7) . . ?
C31 C30 H30 105.6 . . ?
N3 C5 C6 118.7(8) . . ?
N3 C5 C4 122.2(12) . . ?
C4 C5 C6 119.0(11) . . ?
O17 C42 Tb2 62.3(4) . . ?
O17 C42 C43 120.3(8) . . ?
O18 C42 Tb2 58.5(5) . . ?
O18 C42 O17 120.8(8) . . ?
O18 C42 C43 118.9(9) . . ?
C43 C42 Tb2 177.2(7) . . ?
C24 C25 C26 117.3(9) . . ?
C24 C25 C50 120.4(10) . . ?
C26 C25 C50 122.2(9) . . ?
C38 C39 H39 108.0 . . ?
C38 C39 C59 107.7(7) . . ?
C38 C39 C58 112.9(8) . . ?
C59 C39 H39 108.0 . . ?
C58 C39 H39 108.0 . . ?
C58 C39 C59 112.1(8) . . ?
C37 C33 C30 121.2(8) . . ?
C37 C33 C34 117.4(9) . . ?
C34 C33 C30 121.3(8) . . ?
C53 C47 C41 124.2(12) . . ?
C57 C47 C41 118.2(9) . . ?
C57 C47 C53 117.5(12) . . ?
N4 C10 H10 118.5 . . ?
N4 C10 C9 122.9(14) . . ?
C9 C10 H10 118.5 . . ?
N1 C28 H28 119.6 . . ?
N1 C28 C27 120.7(8) . . ?
C27 C28 H28 119.6 . . ?
C6 C7 C51 116.5(14) . . ?
C8 C7 C6 117.7(12) . . ?
C8 C7 C51 125.8(12) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(10) . . ?
C9 C8 H8 119.3 . . ?
C71 C17 C16 121.9(10) . . ?
C75 C17 C16 119.6(9) . . ?
C75 C17 C71 118.5(10) . . ?
C23 C22 C49 117.4(10) . . ?
C21 C22 C23 118.1(10) . . ?
C21 C22 C49 124.4(10) . . ?
C65 C13 C12 119.7(11) . . ?
C65 C13 C69 118.3(12) . . ?
C69 C13 C12 122.0(11) . . ?
N2 C19 H19 118.6 . . ?
N2 C19 C20 122.9(9) . . ?
C20 C19 H19 118.6 . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.4(12) . . ?
C26 C27 C28 119.9(9) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.4(10) . . ?
C20 C21 H21 119.8 . . ?
C41 C46 H46A 109.0 . . ?
C41 C46 H46B 109.0 . . ?
C41 C46 C83 113.0(11) . . ?
H46A C46 H46B 107.8 . . ?
C83 C46 H46A 109.0 . . ?
C83 C46 H46B 109.0 . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 118.5(10) . . ?
C21 C20 H20 120.7 . . ?
C30 C31 H31A 108.9 . . ?
C30 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C64 C31 C30 113.5(9) . . ?
C64 C31 H31A 108.9 . . ?
C64 C31 H31B 108.9 . . ?
C42 C43 H43 107.7 . . ?
C45 C43 C42 112.4(8) . . ?
C45 C43 H43 107.7 . . ?
C45 C43 C44 112.7(9) . . ?
C44 C43 C42 108.5(9) . . ?
C44 C43 H43 107.7 . . ?
C33 C37 H37 119.5 . . ?
C33 C37 C48 121.0(10) . . ?
C48 C37 H37 119.5 . . ?
C11 C12 C13 110.4(8) . . ?
C11 C12 H12 107.1 . . ?
C13 C12 H12 107.1 . . ?
C14 C12 C11 110.8(8) . . ?
C14 C12 C13 114.0(9) . . ?
C14 C12 H12 107.1 . . ?
C5 C4 C3 117.4(12) . . ?
C5 C4 C52 119.3(16) . . ?
C3 C4 C52 123.3(13) . . ?
N3 C1 H1 118.1 . . ?
N3 C1 C2 123.9(14) . . ?
C2 C1 H1 118.1 . . ?
C10 C9 H9 120.8 . . ?
C8 C9 C10 118.4(13) . . ?
C8 C9 H9 120.8 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 120.9(10) . . ?
C35 C34 H34 119.5 . . ?
C16 C18 H18A 108.8 . . ?
C16 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C84 C18 C16 113.6(11) . . ?
C84 C18 H18A 108.8 . . ?
C84 C18 H18B 108.8 . . ?
C3 C2 C1 121.1(15) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C43 C45 H45A 108.9 . . ?
C43 C45 H45B 108.9 . . ?
H45A C45 H45B 107.8 . . ?
C60 C45 C43 113.2(10) . . ?
C60 C45 H45A 108.9 . . ?
C60 C45 H45B 108.9 . . ?
C62 C44 C43 121.9(11) . . ?
C62 C44 C61 118.7(14) . . ?
C61 C44 C43 119.3(13) . . ?
C12 C14 H14A 109.0 . . ?
C12 C14 H14B 109.0 . . ?
C12 C14 C70 113.0(10) . . ?
H14A C14 H14B 107.8 . . ?
C70 C14 H14A 109.0 . . ?
C70 C14 H14B 109.0 . . ?
C34 C35 H35 119.1 . . ?
C36 C35 C34 121.8(11) . . ?
C36 C35 H35 119.1 . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C48 118.9(10) . . ?
C48 C36 H36 120.5 . . ?
C25 C50 H50 119.6 . . ?
C49 C50 C25 120.8(10) . . ?
C49 C50 H50 119.6 . . ?
C22 C49 H49 118.5 . . ?
C50 C49 C22 122.9(10) . . ?
C50 C49 H49 118.5 . . ?
C76 C59 C39 123.0(9) . . ?
C76 C59 C77 120.7(10) . . ?
C77 C59 C39 116.4(9) . . ?
C7 C51 H51 118.0 . . ?
C52 C51 C7 123.9(13) . . ?
C52 C51 H51 118.0 . . ?
C4 C52 H52 119.9 . . ?
C51 C52 C4 120.3(14) . . ?
C51 C52 H52 119.9 . . ?
C47 C53 H53 118.5 . . ?
C54 C53 C47 123.0(16) . . ?
C54 C53 H53 118.5 . . ?
C47 C57 H57 119.1 . . ?
C47 C57 C56 121.7(13) . . ?
C56 C57 H57 119.1 . . ?
C17 C71 H71 119.7 . . ?
C72 C71 C17 120.5(12) . . ?
C72 C71 H71 119.7 . . ?
C59 C76 H76 119.9 . . ?
C59 C76 C79 120.2(12) . . ?
C79 C76 H76 119.9 . . ?
C39 C58 H58A 109.4 . . ?
C39 C58 H58B 109.4 . . ?
H58A C58 H58B 108.0 . . ?
C85 C58 C39 111.0(9) . . ?
C85 C58 H58A 109.4 . . ?
C85 C58 H58B 109.4 . . ?
C17 C75 H75 119.7 . . ?
C17 C75 C74 120.6(11) . . ?
C74 C75 H75 119.7 . . ?
C13 C65 H65 119.6 . . ?
C13 C65 C66 120.9(15) . . ?
C66 C65 H65 119.6 . . ?
C13 C69 H69 119.6 . . ?
C13 C69 C67 120.9(15) . . ?
C67 C69 H69 119.6 . . ?
C37 C48 H48 120.1 . . ?
C36 C48 C37 119.9(10) . . ?
C36 C48 H48 120.1 . . ?
C59 C77 H77 120.8 . . ?
C80 C77 C59 118.4(13) . . ?
C80 C77 H77 120.8 . . ?
C45 C60 H60A 109.5 . . ?
C45 C60 H60B 109.5 . . ?
C45 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C31 C64 H64A 109.5 . . ?
C31 C64 H64B 109.5 . . ?
C31 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C71 C72 H72 119.5 . . ?
C71 C72 C73 120.9(12) . . ?
C73 C72 H72 119.5 . . ?
C53 C54 H54 120.5 . . ?
C53 C54 C55 119.0(15) . . ?
C55 C54 H54 120.5 . . ?
C72 C73 H73 120.6 . . ?
C72 C73 C74 118.8(13) . . ?
C74 C73 H73 120.6 . . ?
C14 C70 H70A 109.5 . . ?
C14 C70 H70B 109.5 . . ?
C14 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C75 C74 H74 119.8 . . ?
C73 C74 C75 120.5(14) . . ?
C73 C74 H74 119.8 . . ?
C66 C68 H68 119.7 . . ?
C66 C68 C67 120.6(15) . . ?
C67 C68 H68 119.7 . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C56 120.6(14) . . ?
C56 C55 H55 119.7 . . ?
C65 C66 H66 119.8 . . ?
C68 C66 C65 120.4(16) . . ?
C68 C66 H66 119.8 . . ?
C57 C56 C55 117.7(16) . . ?
C57 C56 H56 121.1 . . ?
C55 C56 H56 121.1 . . ?
C44 C62 H62 118.5 . . ?
C44 C62 C81 123.0(18) . . ?
C81 C62 H62 118.5 . . ?
C61 C63 H63 119.9 . . ?
C82 C63 H63 119.9 . . ?
C82 C63 C61 120.2(18) . . ?
C44 C61 C63 118.6(18) . . ?
C44 C61 H61 120.7 . . ?
C63 C61 H61 120.7 . . ?
C69 C67 H67 120.5 . . ?
C68 C67 C69 119.0(16) . . ?
C68 C67 H67 120.5 . . ?
C76 C79 H79 119.9 . . ?
C78 C79 C76 120.2(14) . . ?
C78 C79 H79 119.9 . . ?
C18 C84 H84A 109.5 . . ?
C18 C84 H84B 109.5 . . ?
C18 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C77 C80 H80 119.3 . . ?
C77 C80 C78 121.4(13) . . ?
C78 C80 H80 119.3 . . ?
C79 C78 C80 119.1(13) . . ?
C79 C78 H78 120.5 . . ?
C80 C78 H78 120.5 . . ?
C46 C83 H83A 109.5 . . ?
C46 C83 H83B 109.5 . . ?
C46 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C62 C81 H81 121.1 . . ?
C82 C81 C62 118(2) . . ?
C82 C81 H81 121.1 . . ?
C63 C82 H82 119.1 . . ?
C81 C82 C63 121.8(19) . . ?
C81 C82 H82 119.1 . . ?
C58 C85 H85A 109.5 . . ?
C58 C85 H85B 109.5 . . ?
C58 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O7 C40 O13 7.2(9) . . . . ?
Tb1 O7 C40 C41 -169.8(7) . . . . ?
Tb1 O8 C15 Tb2 165(2) . . . . ?
Tb1 O8 C15 O14 161.6(16) . . . . ?
Tb1 O8 C15 C16 -17(3) . . . . ?
Tb1 O13 C40 O7 -7.4(10) . . . . ?
Tb1 O13 C40 C41 169.6(7) . . . . ?
Tb1 O10 C38 O9 -4.3(14) . . . . ?
Tb1 O10 C38 C39 173.0(6) . . . . ?
Tb1 O12 C32 O11 -4.3(15) . . . . ?
Tb1 O12 C32 C30 -178.3(6) . . . . ?
Tb1 O15 C11 O16 9.3(10) . . . . ?
Tb1 O15 C11 C12 -168.5(8) . . . . ?
Tb1 N4 C6 C5 -4.7(12) . . . . ?
Tb1 N4 C6 C7 -179.9(7) . . . . ?
Tb1 N4 C10 C9 179.5(7) . . . . ?
Tb1 O16 C11 O15 -9.5(10) . . . . ?
Tb1 O16 C11 C12 168.3(8) . . . . ?
Tb1 N3 C5 C6 4.4(11) . . . . ?
Tb1 N3 C5 C4 -179.0(7) . . . . ?
Tb1 N3 C1 C2 179.0(9) . . . . ?
Tb1 C11 C12 C13 17(4) . . . . ?
Tb1 C11 C12 C14 144(4) . . . . ?
Tb2 O7 C40 Tb1 -157.1(18) . . . . ?
Tb2 O7 C40 O13 -149.9(13) . . . . ?
Tb2 O7 C40 C41 33(2) . . . . ?
Tb2 O8 C15 O14 -3.3(9) . . . . ?
Tb2 O8 C15 C16 178.3(7) . . . . ?
Tb2 O14 C15 O8 3.5(10) . . . . ?
Tb2 O14 C15 C16 -178.1(7) . . . . ?
Tb2 O11 C32 O12 -4.5(15) . . . . ?
Tb2 O11 C32 C30 169.5(6) . . . . ?
Tb2 O9 C38 O10 18.6(15) . . . . ?
Tb2 O9 C38 C39 -158.8(7) . . . . ?
Tb2 O17 C42 O18 -1.0(10) . . . . ?
Tb2 O17 C42 C43 178.8(8) . . . . ?
Tb2 N1 C24 C23 3.1(12) . . . . ?
Tb2 N1 C24 C25 -177.7(7) . . . . ?
Tb2 N1 C28 C27 177.6(8) . . . . ?
Tb2 N2 C23 C24 -1.7(10) . . . . ?
Tb2 N2 C23 C22 179.4(6) . . . . ?
Tb2 N2 C19 C20 179.9(7) . . . . ?
Tb2 O18 C42 O17 1.1(10) . . . . ?
Tb2 O18 C42 C43 -178.7(8) . . . . ?
O7 C40 C41 C47 103.4(10) . . . . ?
O7 C40 C41 C46 -128.7(10) . . . . ?
O8 C15 C16 C17 99.4(10) . . . . ?
O8 C15 C16 C18 -133.5(9) . . . . ?
O13 C40 C41 C47 -73.6(11) . . . . ?
O13 C40 C41 C46 54.3(12) . . . . ?
O10 C38 C39 C59 -78.2(10) . . . . ?
O10 C38 C39 C58 46.1(12) . . . . ?
O14 C15 C16 C17 -79.1(11) . . . . ?
O14 C15 C16 C18 48.1(12) . . . . ?
O11 C32 C30 C33 33.2(11) . . . . ?
O11 C32 C30 C31 162.5(8) . . . . ?
O12 C32 C30 C33 -152.1(8) . . . . ?
O12 C32 C30 C31 -22.8(11) . . . . ?
O15 C11 C12 C13 104.2(10) . . . . ?
O15 C11 C12 C14 -128.6(10) . . . . ?
O9 C38 C39 C59 99.3(9) . . . . ?
O9 C38 C39 C58 -136.4(9) . . . . ?
O17 C42 C43 C45 24.2(14) . . . . ?
O17 C42 C43 C44 -101.0(11) . . . . ?
N1 C24 C23 N2 -0.8(13) . . . . ?
N1 C24 C23 C22 178.2(8) . . . . ?
N1 C24 C25 C26 -1.4(15) . . . . ?
N1 C24 C25 C50 -176.8(9) . . . . ?
N1 C28 C27 C26 1.8(16) . . . . ?
C15 C16 C17 C71 94.0(10) . . . . ?
C15 C16 C17 C75 -84.9(10) . . . . ?
C15 C16 C18 C84 57.2(12) . . . . ?
C40 C41 C47 C53 115.2(11) . . . . ?
C40 C41 C47 C57 -63.2(11) . . . . ?
C40 C41 C46 C83 164.3(11) . . . . ?
C32 C30 C33 C37 -126.7(9) . . . . ?
C32 C30 C33 C34 56.5(11) . . . . ?
C32 C30 C31 C64 158.0(8) . . . . ?
C24 N1 C28 C27 -2.1(14) . . . . ?
C24 C23 C22 C21 -177.9(9) . . . . ?
C24 C23 C22 C49 -0.5(13) . . . . ?
C24 C25 C50 C49 -2.1(16) . . . . ?
N4 C6 C5 N3 0.1(14) . . . . ?
N4 C6 C5 C4 -176.6(9) . . . . ?
N4 C6 C7 C8 -1.6(15) . . . . ?
N4 C6 C7 C51 177.9(10) . . . . ?
N4 C10 C9 C8 2.3(16) . . . . ?
C38 C39 C59 C76 85.5(11) . . . . ?
C38 C39 C59 C77 -94.9(10) . . . . ?
C38 C39 C58 C85 61.3(13) . . . . ?
N2 C23 C22 C21 1.0(14) . . . . ?
N2 C23 C22 C49 178.4(9) . . . . ?
N2 C19 C20 C21 0.5(16) . . . . ?
C6 N4 C10 C9 -3.4(14) . . . . ?
C6 C5 C4 C3 176.5(10) . . . . ?
C6 C5 C4 C52 -1.3(16) . . . . ?
C6 C7 C8 C9 0.4(18) . . . . ?
C6 C7 C51 C52 -1(2) . . . . ?
O16 C11 C12 C13 -73.6(12) . . . . ?
O16 C11 C12 C14 53.6(12) . . . . ?
O18 C42 C43 C45 -156.0(10) . . . . ?
O18 C42 C43 C44 78.8(12) . . . . ?
N3 C5 C4 C3 -0.1(16) . . . . ?
N3 C5 C4 C52 -177.9(11) . . . . ?
N3 C1 C2 C3 0(2) . . . . ?
C16 C17 C71 C72 177.4(9) . . . . ?
C16 C17 C75 C74 -178.1(9) . . . . ?
C26 C25 C50 C49 -177.3(11) . . . . ?
C41 C47 C53 C54 -178.0(11) . . . . ?
C41 C47 C57 C56 176.0(10) . . . . ?
C11 C12 C14 C70 170.4(10) . . . . ?
C23 C24 C25 C26 177.8(9) . . . . ?
C23 C24 C25 C50 2.4(14) . . . . ?
C23 N2 C19 C20 -0.6(14) . . . . ?
C23 C22 C21 C20 -1.1(15) . . . . ?
C23 C22 C49 C50 0.8(16) . . . . ?
C30 C33 C37 C48 -176.7(9) . . . . ?
C30 C33 C34 C35 176.9(9) . . . . ?
C5 C6 C7 C8 -176.6(10) . . . . ?
C5 C6 C7 C51 2.9(15) . . . . ?
C5 N3 C1 C2 -1.8(17) . . . . ?
C5 C4 C52 C51 3(2) . . . . ?
C42 C43 C45 C60 168.7(11) . . . . ?
C42 C43 C44 C62 51.5(14) . . . . ?
C42 C43 C44 C61 -131.5(11) . . . . ?
C25 C24 C23 N2 180.0(8) . . . . ?
C25 C24 C23 C22 -1.1(13) . . . . ?
C25 C26 C27 C28 -1.3(17) . . . . ?
C25 C50 C49 C22 0.5(18) . . . . ?
C39 C59 C76 C79 177.4(10) . . . . ?
C39 C59 C77 C80 -176.8(11) . . . . ?
C33 C30 C31 C64 -72.6(11) . . . . ?
C33 C37 C48 C36 -0.2(17) . . . . ?
C33 C34 C35 C36 -0.3(17) . . . . ?
C47 C41 C46 C83 -74.3(14) . . . . ?
C47 C53 C54 C55 4(2) . . . . ?
C47 C57 C56 C55 0(2) . . . . ?
C10 N4 C6 C5 178.2(9) . . . . ?
C10 N4 C6 C7 3.1(14) . . . . ?
C28 N1 C24 C23 -177.3(8) . . . . ?
C28 N1 C24 C25 1.9(14) . . . . ?
C7 C6 C5 N3 175.2(9) . . . . ?
C7 C6 C5 C4 -1.5(15) . . . . ?
C7 C8 C9 C10 -0.7(19) . . . . ?
C7 C51 C52 C4 -1(3) . . . . ?
C8 C7 C51 C52 178.0(15) . . . . ?
C17 C16 C18 C84 -177.6(9) . . . . ?
C17 C71 C72 C73 1.3(19) . . . . ?
C17 C75 C74 C73 0.0(18) . . . . ?
C22 C21 C20 C19 0.4(16) . . . . ?
C13 C12 C14 C70 -64.4(13) . . . . ?
C13 C65 C66 C68 0(2) . . . . ?
C13 C69 C67 C68 0(2) . . . . ?
C19 N2 C23 C24 178.8(9) . . . . ?
C19 N2 C23 C22 -0.2(13) . . . . ?
C3 C4 C52 C51 -174.8(14) . . . . ?
C27 C26 C25 C24 1.1(16) . . . . ?
C27 C26 C25 C50 176.4(10) . . . . ?
C21 C22 C49 C50 178.1(11) . . . . ?
C46 C41 C47 C53 -8.5(14) . . . . ?
C46 C41 C47 C57 173.1(10) . . . . ?
C31 C30 C33 C37 101.7(10) . . . . ?
C31 C30 C33 C34 -75.1(11) . . . . ?
C43 C44 C62 C81 177.5(15) . . . . ?
C43 C44 C61 C63 -177.5(13) . . . . ?
C37 C33 C34 C35 0.0(14) . . . . ?
C12 C13 C65 C66 -179.4(11) . . . . ?
C12 C13 C69 C67 179.0(13) . . . . ?
C4 C3 C2 C1 2(2) . . . . ?
C1 N3 C5 C6 -174.9(10) . . . . ?
C1 N3 C5 C4 1.7(14) . . . . ?
C34 C33 C37 C48 0.2(14) . . . . ?
C34 C35 C36 C48 0.4(17) . . . . ?
C18 C16 C17 C71 -31.0(12) . . . . ?
C18 C16 C17 C75 150.0(9) . . . . ?
C2 C3 C4 C5 -1.5(19) . . . . ?
C2 C3 C4 C52 176.2(13) . . . . ?
C45 C43 C44 C62 -73.5(14) . . . . ?
C45 C43 C44 C61 103.4(12) . . . . ?
C44 C43 C45 C60 -68.4(14) . . . . ?
C44 C62 C81 C82 1(3) . . . . ?
C35 C36 C48 C37 -0.1(18) . . . . ?
C49 C22 C21 C20 -178.3(10) . . . . ?
C59 C39 C58 C85 -176.9(10) . . . . ?
C59 C76 C79 C78 0(2) . . . . ?
C59 C77 C80 C78 -1(2) . . . . ?
C51 C7 C8 C9 -179.0(12) . . . . ?
C53 C47 C57 C56 -2.5(17) . . . . ?
C53 C54 C55 C56 -7(2) . . . . ?
C57 C47 C53 C54 0.4(18) . . . . ?
C71 C17 C75 C74 2.9(15) . . . . ?
C71 C72 C73 C74 2(2) . . . . ?
C76 C59 C77 C80 2.8(17) . . . . ?
C76 C79 C78 C80 2(2) . . . . ?
C58 C39 C59 C76 -39.2(13) . . . . ?
C58 C39 C59 C77 140.4(9) . . . . ?
C75 C17 C71 C72 -3.6(15) . . . . ?
C65 C13 C12 C11 -96.0(11) . . . . ?
C65 C13 C12 C14 138.6(10) . . . . ?
C65 C13 C69 C67 0(2) . . . . ?
C69 C13 C12 C11 84.8(13) . . . . ?
C69 C13 C12 C14 -40.6(14) . . . . ?
C69 C13 C65 C66 -0.1(18) . . . . ?
C77 C59 C76 C79 -2.2(17) . . . . ?
C77 C80 C78 C79 -1(2) . . . . ?
C72 C73 C74 C75 -2(2) . . . . ?
C54 C55 C56 C57 5(2) . . . . ?
C66 C68 C67 C69 0(3) . . . . ?
C62 C44 C61 C63 0(2) . . . . ?
C62 C81 C82 C63 -2(4) . . . . ?
C61 C44 C62 C81 1(2) . . . . ?
C61 C63 C82 C81 2(4) . . . . ?
C67 C68 C66 C65 0(2) . . . . ?
C82 C63 C61 C44 -1(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9
_database_code_depnum_ccdc_archive 'CCDC 1413805'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H82 Dy2 N4 O12'
_chemical_formula_weight         1664.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   12.8518(8)
_cell_length_b                   22.9659(14)
_cell_length_c                   13.4550(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.120(2)
_cell_angle_gamma                90.00
_cell_volume                     3752.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       strip
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1684
_exptl_absorpt_coefficient_mu    2.041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6401
_exptl_absorpt_correction_T_max  0.6857
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8 QUEST'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            25442
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9357
_reflns_number_gt                8833
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0316P)²+100.8838P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9357
_refine_ls_number_parameters     923
_refine_ls_number_restraints     430
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0987
_refine_ls_wR_factor_ref         0.2143
_refine_ls_wR_factor_gt          0.2125
_refine_ls_goodness_of_fit_ref   1.280
_refine_ls_restrained_S_all      1.250
_refine_ls_shift/su_max          0.253
_refine_ls_shift/su_mean         0.005

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.07348(8) 0.36839(3) 0.39646(7) 0.0331(3) Uani 1 1 d U . .
Dy2 Dy -0.06077(8) 0.31350(3) 0.10714(7) 0.0343(3) Uani 1 1 d U . .
N2 N 0.1576(16) 0.3422(10) 0.5874(15) 0.0457(18) Uani 1 1 d U . .
N3 N -0.1408(18) 0.3439(10) -0.0819(15) 0.0500(17) Uani 1 1 d U . .
N1 N 0.0037(15) 0.4271(9) 0.5300(14) 0.0425(19) Uani 1 1 d U . .
N4 N 0.0251(17) 0.2636(10) -0.0201(15) 0.051(2) Uani 1 1 d U . .
O3 O 0.1002(11) 0.3674(9) 0.2338(11) 0.0343(13) Uani 1 1 d U . .
O1 O -0.0913(11) 0.3098(9) 0.2667(11) 0.0367(13) Uani 1 1 d U . .
O7 O -0.0564(13) 0.4340(8) 0.2906(13) 0.0395(15) Uani 1 1 d U . .
O5 O 0.0656(14) 0.2448(8) 0.2132(13) 0.0430(17) Uani 1 1 d U . .
O4 O 0.0822(13) 0.3728(10) 0.0660(12) 0.0477(18) Uani 1 1 d U . .
O2 O -0.0687(12) 0.3117(10) 0.4349(11) 0.0425(18) Uani 1 1 d U . .
O12 O -0.2601(12) 0.3058(9) 0.0515(12) 0.0469(19) Uani 1 1 d U . .
O9 O 0.2813(11) 0.3777(9) 0.4533(12) 0.047(2) Uani 1 1 d U . .
O8 O -0.1154(13) 0.4073(7) 0.1240(13) 0.0422(16) Uani 1 1 d U . .
O6 O 0.1341(13) 0.2768(7) 0.3807(12) 0.0408(16) Uani 1 1 d U . .
O11 O -0.1732(14) 0.2296(7) 0.0297(11) 0.0445(18) Uani 1 1 d U . .
O10 O 0.1783(14) 0.4574(7) 0.4413(13) 0.0478(19) Uani 1 1 d U . .
C1 C 0.1306(15) 0.3663(15) 0.6623(16) 0.041(4) Uani 1 1 d U . .
C2 C -0.1118(19) 0.3145(14) -0.1597(16) 0.046(4) Uani 1 1 d U . .
C3 C 0.2600(19) 0.3111(15) 0.8016(18) 0.053(5) Uani 1 1 d U . .
H3 H 0.2959 0.3025 0.8721 0.063 Uiso 1 1 calc R . .
C4 C -0.122(2) 0.2960(12) 0.3460(19) 0.043(2) Uani 1 1 d U . .
C5 C 0.1225(17) 0.2430(10) 0.3114(16) 0.031(4) Uani 1 1 d U . .
C6 C 0.136(2) 0.3844(12) 0.1605(19) 0.044(2) Uani 1 1 d U . .
C7 C -0.219(2) 0.3837(16) -0.112(2) 0.063(7) Uani 1 1 d U . .
H7 H -0.2436 0.4017 -0.0619 0.075 Uiso 1 1 calc R . .
C8 C 0.325(2) 0.3657(16) 0.1699(19) 0.061(5) Uani 1 1 d U . .
C9 C 0.0504(17) 0.4143(12) 0.6351(17) 0.037(4) Uani 1 1 d U . .
C10 C 0.181(2) 0.3527(15) 0.7739(18) 0.058(7) Uani 1 1 d U . .
C11 C -0.230(2) 0.374(2) -0.297(2) 0.080(7) Uani 1 1 d U . .
H11 H -0.2545 0.3863 -0.3669 0.096 Uiso 1 1 calc R . .
C12 C -0.104(2) 0.4448(10) 0.2001(18) 0.039(4) Uani 1 1 d U . .
C13 C 0.3797(17) 0.3705(16) 0.096(2) 0.066(5) Uani 1 1 d U . .
H13 H 0.3729 0.4040 0.0555 0.080 Uiso 1 1 calc R . .
C14 C 0.287(2) 0.2809(12) 0.722(2) 0.051(6) Uani 1 1 d U . .
H14 H 0.3356 0.2498 0.7393 0.061 Uiso 1 1 calc R . .
C15 C -0.225(2) 0.2604(13) 0.319(2) 0.049(3) Uani 1 1 d U . .
H15 H -0.2641 0.2635 0.2432 0.059 Uiso 1 1 calc R . .
C16 C 0.248(2) 0.4138(12) 0.189(2) 0.049(3) Uani 1 1 d U . .
H16 H 0.2726 0.4228 0.2648 0.059 Uiso 1 1 calc R . .
C17 C 0.239(2) 0.2979(11) 0.6150(18) 0.047(6) Uani 1 1 d U . .
H17 H 0.2610 0.2801 0.5632 0.056 Uiso 1 1 calc R . .
C18 C -0.263(2) 0.2558(13) 0.0182(19) 0.048(2) Uani 1 1 d U . .
C19 C 0.271(2) 0.4329(13) 0.466(2) 0.052(2) Uani 1 1 d U . .
C20 C 0.193(2) 0.1832(12) 0.3381(19) 0.049(4) Uani 1 1 d U . .
H20 H 0.2656 0.1948 0.3348 0.058 Uiso 1 1 calc R . .
C21 C -0.2694(19) 0.4005(15) -0.223(2) 0.063(6) Uani 1 1 d U . .
H21 H -0.3256 0.4280 -0.2438 0.075 Uiso 1 1 calc R . .
C22 C -0.021(2) 0.2750(13) -0.1216(19) 0.053(5) Uani 1 1 d U . .
C23 C -0.1539(19) 0.5032(11) 0.173(2) 0.046(3) Uani 1 1 d U . .
H23 H -0.1566 0.5216 0.2376 0.056 Uiso 1 1 calc R . .
C24 C -0.153(2) 0.3286(14) -0.2650(19) 0.063(5) Uani 1 1 d U . .
C25 C -0.071(2) 0.4820(12) 0.677(2) 0.053(5) Uani 1 1 d U . .
H25 H -0.1021 0.4979 0.7245 0.064 Uiso 1 1 calc R . .
C26 C 0.117(3) 0.2067(17) -0.151(3) 0.081(7) Uani 1 1 d U . .
H26 H 0.1466 0.1874 -0.1957 0.097 Uiso 1 1 calc R . .
C27 C 0.015(2) 0.4429(13) 0.710(2) 0.054(6) Uani 1 1 d U . .
C28 C -0.299(2) 0.2843(12) 0.380(2) 0.059(5) Uani 1 1 d U . .
H28A H -0.3632 0.2597 0.3663 0.070 Uiso 1 1 calc R . .
H28B H -0.2586 0.2834 0.4544 0.070 Uiso 1 1 calc R . .
C29 C 0.218(2) 0.1647(10) 0.4494(19) 0.050(4) Uani 1 1 d U . .
C30 C -0.198(2) 0.1966(12) 0.347(2) 0.050(4) Uani 1 1 d U . .
C32 C 0.375(2) 0.4716(15) 0.500(3) 0.070(5) Uani 1 1 d U . .
H32 H 0.3595 0.5085 0.4610 0.083 Uiso 1 1 calc R . .
C33 C -0.075(2) 0.4653(13) 0.495(2) 0.055(7) Uani 1 1 d U . .
H33 H -0.1079 0.4720 0.4231 0.067 Uiso 1 1 calc R . .
C34 C -0.109(2) 0.4968(11) 0.572(2) 0.052(5) Uani 1 1 d U . .
H34 H -0.1582 0.5277 0.5508 0.062 Uiso 1 1 calc R . .
C35 C 0.067(2) 0.4260(15) 0.816(2) 0.058(6) Uani 1 1 d U . .
H35 H 0.0432 0.4435 0.8677 0.069 Uiso 1 1 calc R . .
C36 C 0.147(2) 0.3861(14) 0.847(2) 0.063(7) Uani 1 1 d U . .
H36 H 0.1823 0.3801 0.9184 0.076 Uiso 1 1 calc R . .
C37 C 0.021(3) 0.2454(18) -0.197(2) 0.076(7) Uani 1 1 d U . .
C38 C 0.407(2) 0.437(2) 0.691(3) 0.094(8) Uani 1 1 d U . .
H38 H 0.3929 0.3991 0.6663 0.113 Uiso 1 1 calc R . .
C39 C 0.111(3) 0.2252(13) 0.009(3) 0.061(6) Uani 1 1 d U . .
H39 H 0.1393 0.2161 0.0803 0.073 Uiso 1 1 calc R . .
C40 C -0.1756(18) 0.1597(11) 0.277(2) 0.055(5) Uani 1 1 d U . .
H40 H -0.1771 0.1752 0.2122 0.066 Uiso 1 1 calc R . .
C41 C 0.324(2) 0.1568(12) 0.5156(19) 0.060(6) Uani 1 1 d U . .
H41 H 0.3819 0.1654 0.4905 0.072 Uiso 1 1 calc R . .
C42 C 0.242(3) 0.4688(13) 0.131(3) 0.092(10) Uani 1 1 d U . .
H42A H 0.1793 0.4913 0.1350 0.111 Uiso 1 1 calc R . .
H42B H 0.2288 0.4599 0.0572 0.111 Uiso 1 1 calc R . .
C44 C 0.159(2) 0.1334(9) 0.259(2) 0.053(5) Uani 1 1 d U . .
H44A H 0.1014 0.1112 0.2730 0.064 Uiso 1 1 calc R . .
H44B H 0.1290 0.1497 0.1889 0.064 Uiso 1 1 calc R . .
C45 C 0.158(3) 0.1989(14) -0.055(3) 0.080(8) Uani 1 1 d U . .
H45 H 0.2207 0.1757 -0.0281 0.096 Uiso 1 1 calc R . .
C46 C 0.401(2) 0.4833(16) 0.618(2) 0.078(6) Uani 1 1 d U . .
C48 C -0.105(3) 0.299(2) -0.340(2) 0.093(8) Uani 1 1 d U . .
H48 H -0.1307 0.3081 -0.4113 0.111 Uiso 1 1 calc R . .
C47 C -0.029(3) 0.262(2) -0.304(3) 0.105(11) Uani 1 1 d U . .
H47 H -0.0029 0.2430 -0.3523 0.126 Uiso 1 1 calc R . .
C50 C 0.132(2) 0.1527(14) 0.481(2) 0.067(8) Uani 1 1 d U . .
H50 H 0.0600 0.1573 0.4351 0.080 Uiso 1 1 calc R . .
C51 C 0.253(3) 0.1216(11) 0.649(2) 0.074(6) Uani 1 1 d U . .
H51 H 0.2641 0.1042 0.7142 0.088 Uiso 1 1 calc R . .
C52 C 0.349(3) 0.1368(15) 0.617(2) 0.085(8) Uani 1 1 d U . .
H52 H 0.4215 0.1332 0.6620 0.101 Uiso 1 1 calc R . .
C53 C 0.252(3) 0.0922(12) 0.261(3) 0.081(9) Uani 1 1 d U . .
H53A H 0.2243 0.0623 0.2088 0.122 Uiso 1 1 calc R . .
H53B H 0.2813 0.0748 0.3290 0.122 Uiso 1 1 calc R . .
H53C H 0.3091 0.1135 0.2451 0.122 Uiso 1 1 calc R . .
C54 C -0.148(4) 0.0765(17) 0.392(4) 0.127(14) Uani 1 1 d U . .
H54 H -0.1359 0.0370 0.4061 0.152 Uiso 1 1 calc R . .
C56 C -0.189(2) 0.1712(14) 0.442(2) 0.068(6) Uani 1 1 d U . .
H56 H -0.2007 0.1942 0.4943 0.081 Uiso 1 1 calc R . .
C57 C -0.151(2) 0.1008(14) 0.294(3) 0.092(8) Uani 1 1 d U . .
H57 H -0.1364 0.0779 0.2435 0.111 Uiso 1 1 calc R . .
C55 C -0.164(3) 0.1141(16) 0.463(3) 0.098(9) Uani 1 1 d U . .
H55 H -0.1569 0.1002 0.5299 0.117 Uiso 1 1 calc R . .
C60 C -0.374(2) 0.2291(17) -0.048(2) 0.063(4) Uani 1 1 d U . .
H18 H -0.34(2) 0.229(15) -0.02(3) 0.076 Uiso 1 1 d . . .
C59 C -0.388(2) 0.1684(14) -0.008(2) 0.075(7) Uani 1 1 d U . .
H59A H -0.3746 0.1696 0.0671 0.090 Uiso 1 1 calc R . .
H59B H -0.3342 0.1422 -0.0209 0.090 Uiso 1 1 calc R . .
C58 C -0.504(2) 0.1461(14) -0.065(2) 0.086(10) Uani 1 1 d U . .
H58A H -0.5121 0.1078 -0.0399 0.129 Uiso 1 1 calc R . .
H58B H -0.5163 0.1447 -0.1391 0.129 Uiso 1 1 calc R . .
H58C H -0.5565 0.1719 -0.0511 0.129 Uiso 1 1 calc R . .
C66 C 0.425(2) 0.5402(18) 0.652(3) 0.102(8) Uani 1 1 d U . .
H66 H 0.4213 0.5711 0.6063 0.123 Uiso 1 1 calc R . .
C69 C -0.069(2) 0.5392(9) 0.132(2) 0.054(5) Uani 1 1 d U . .
C70 C 0.014(2) 0.5710(13) 0.204(3) 0.070(6) Uani 1 1 d U . .
H70 H 0.0249 0.5686 0.2757 0.084 Uiso 1 1 calc R . .
C67 C -0.266(2) 0.5045(12) 0.095(2) 0.064(6) Uani 1 1 d U . .
H67A H -0.2665 0.4846 0.0316 0.076 Uiso 1 1 calc R . .
H67B H -0.2885 0.5445 0.0776 0.076 Uiso 1 1 calc R . .
C68 C -0.076(3) 0.5363(13) 0.032(2) 0.071(7) Uani 1 1 d U . .
H68 H -0.1275 0.5123 -0.0154 0.085 Uiso 1 1 calc R . .
C76 C -0.437(2) 0.2759(15) -0.229(3) 0.075(6) Uani 1 1 d U . .
H76 H -0.4702 0.3054 -0.2032 0.090 Uiso 1 1 calc R . .
C71 C -0.3823(19) 0.2290(15) -0.167(2) 0.060(6) Uani 1 1 d U . .
C72 C -0.335(3) 0.1870(18) -0.210(2) 0.094(10) Uani 1 1 d U . .
H72 H -0.2940 0.1574 -0.1676 0.113 Uiso 1 1 calc R . .
C75 C -0.438(4) 0.275(2) -0.336(3) 0.132(13) Uani 1 1 d U . .
H75 H -0.4642 0.3085 -0.3760 0.158 Uiso 1 1 calc R . .
C74 C -0.407(4) 0.234(2) -0.382(2) 0.136(15) Uani 1 1 d U . .
H74 H -0.4248 0.2347 -0.4545 0.163 Uiso 1 1 calc R . .
C73 C -0.346(4) 0.188(3) -0.322(3) 0.136(15) Uani 1 1 d U . .
H73 H -0.3147 0.1589 -0.3517 0.164 Uiso 1 1 calc R . .
C77 C -0.003(3) 0.5709(18) -0.002(3) 0.101(10) Uani 1 1 d U . .
H77 H -0.0089 0.5708 -0.0730 0.121 Uiso 1 1 calc R . .
C79 C 0.077(3) 0.6050(17) 0.167(4) 0.111(10) Uani 1 1 d U . .
H79 H 0.1229 0.6310 0.2141 0.133 Uiso 1 1 calc R . .
C78 C 0.079(3) 0.6050(15) 0.067(4) 0.109(11) Uani 1 1 d U . .
H78 H 0.1305 0.6260 0.0467 0.130 Uiso 1 1 calc R . .
C80 C -0.345(3) 0.4747(17) 0.142(3) 0.110(13) Uani 1 1 d U . .
H80A H -0.4184 0.4755 0.0918 0.165 Uiso 1 1 calc R . .
H80B H -0.3450 0.4947 0.2048 0.165 Uiso 1 1 calc R . .
H80C H -0.3231 0.4350 0.1588 0.165 Uiso 1 1 calc R . .
C82 C 0.472(2) 0.4419(16) 0.480(3) 0.085(9) Uani 1 1 d U . .
H82A H 0.4469 0.4254 0.4099 0.102 Uiso 1 1 calc R . .
H82B H 0.4954 0.4098 0.5294 0.102 Uiso 1 1 calc R . .
C81 C 0.572(3) 0.481(2) 0.491(4) 0.129(16) Uani 1 1 d U . .
H81A H 0.6286 0.4577 0.4770 0.193 Uiso 1 1 calc R . .
H81B H 0.5993 0.4962 0.5604 0.193 Uiso 1 1 calc R . .
H81C H 0.5508 0.5118 0.4406 0.193 Uiso 1 1 calc R . .
C85 C 0.3440(19) 0.3164(15) 0.238(3) 0.082(8) Uani 1 1 d U . .
H85 H 0.3171 0.3167 0.2940 0.098 Uiso 1 1 calc R . .
C83 C 0.445(2) 0.3236(18) 0.084(3) 0.095(8) Uani 1 1 d U . .
H83 H 0.4827 0.3268 0.0356 0.114 Uiso 1 1 calc R . .
C84 C 0.456(3) 0.2724(18) 0.143(3) 0.107(10) Uani 1 1 d U . .
H84 H 0.4974 0.2414 0.1314 0.129 Uiso 1 1 calc R . .
C86 C 0.348(3) 0.5066(17) 0.173(3) 0.126(16) Uani 1 1 d U . .
H86A H 0.3393 0.5416 0.1321 0.188 Uiso 1 1 calc R . .
H86B H 0.4098 0.4850 0.1676 0.188 Uiso 1 1 calc R . .
H86C H 0.3602 0.5164 0.2452 0.188 Uiso 1 1 calc R . .
C87 C -0.335(2) 0.3463(15) 0.346(4) 0.103(13) Uani 1 1 d U . .
H87A H -0.3805 0.3602 0.3848 0.155 Uiso 1 1 calc R . .
H87B H -0.3752 0.3471 0.2722 0.155 Uiso 1 1 calc R . .
H87C H -0.2708 0.3708 0.3602 0.155 Uiso 1 1 calc R . .
C88 C 0.449(6) 0.501(3) 0.833(5) 0.21(2) Uani 1 1 d U . .
H88 H 0.4548 0.5078 0.9030 0.249 Uiso 1 1 calc R . .
C89 C 0.434(4) 0.447(3) 0.795(3) 0.157(16) Uani 1 1 d U . .
H89 H 0.4425 0.4159 0.8408 0.188 Uiso 1 1 calc R . .
C90 C 0.152(3) 0.1325(12) 0.586(2) 0.069(6) Uani 1 1 d U . .
H90 H 0.0927 0.1270 0.6105 0.082 Uiso 1 1 calc R . .
C91 C 0.456(3) 0.548(2) 0.766(3) 0.131(11) Uani 1 1 d U . .
H91 H 0.4805 0.5838 0.7955 0.158 Uiso 1 1 calc R . .
C92 C 0.401(3) 0.2682(15) 0.223(4) 0.115(12) Uani 1 1 d U . .
H92 H 0.4051 0.2344 0.2617 0.138 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O6 2.277(16) . ?
Dy1 O3 2.324(15) . ?
Dy1 O7 2.351(16) . ?
Dy1 O10 2.414(16) . ?
Dy1 O2 2.433(16) . ?
Dy1 N2 2.512(19) . ?
Dy1 O9 2.534(14) . ?
Dy1 N1 2.628(19) . ?
Dy1 O1 2.630(15) . ?
Dy1 C19 2.82(3) . ?
Dy1 C4 2.91(2) . ?
Dy1 Dy2 3.9141(11) . ?
Dy2 O8 2.301(17) . ?
Dy2 O1 2.307(15) . ?
Dy2 O5 2.375(16) . ?
Dy2 O12 2.429(14) . ?
Dy2 O11 2.430(15) . ?
Dy2 O4 2.491(17) . ?
Dy2 N3 2.51(2) . ?
Dy2 O3 2.532(15) . ?
Dy2 N4 2.59(2) . ?
Dy2 C18 2.81(3) . ?
Dy2 C6 2.89(2) . ?
N2 C1 1.29(3) . ?
N2 C17 1.42(3) . ?
N3 C7 1.32(4) . ?
N3 C2 1.39(3) . ?
N1 C33 1.31(3) . ?
N1 C9 1.37(3) . ?
N4 C22 1.33(3) . ?
N4 C39 1.36(4) . ?
O3 C6 1.28(3) . ?
O1 C4 1.30(3) . ?
O7 C12 1.20(3) . ?
O5 C5 1.28(3) . ?
O4 C6 1.26(3) . ?
O2 C4 1.22(3) . ?
O12 C18 1.23(3) . ?
O9 C19 1.29(4) . ?
O8 C12 1.31(3) . ?
O6 C5 1.18(3) . ?
O11 C18 1.27(3) . ?
O10 C19 1.26(3) . ?
C1 C10 1.46(3) . ?
C1 C9 1.47(4) . ?
C2 C24 1.38(3) . ?
C2 C22 1.44(4) . ?
C3 C10 1.35(4) . ?
C3 C14 1.41(4) . ?
C3 H3 0.9300 . ?
C4 C15 1.49(3) . ?
C5 C20 1.62(3) . ?
C6 C16 1.52(3) . ?
C7 C21 1.47(3) . ?
C7 H7 0.9300 . ?
C8 C13 1.40(3) . ?
C8 C85 1.42(5) . ?
C8 C16 1.56(4) . ?
C9 C27 1.40(3) . ?
C10 C36 1.42(4) . ?
C11 C21 1.39(5) . ?
C11 C24 1.40(5) . ?
C11 H11 0.9300 . ?
C12 C23 1.48(3) . ?
C13 C83 1.41(4) . ?
C13 H13 0.9300 . ?
C14 C17 1.42(3) . ?
C14 H14 0.9300 . ?
C15 C30 1.53(4) . ?
C15 C28 1.54(4) . ?
C15 H15 0.9800 . ?
C16 C42 1.48(4) . ?
C16 H16 0.9800 . ?
C17 H17 0.9300 . ?
C18 C60 1.54(4) . ?
C18 H18 1.1(3) . ?
C19 C32 1.55(4) . ?
C20 C29 1.49(3) . ?
C20 C44 1.53(3) . ?
C20 H20 0.9800 . ?
C21 H21 0.9300 . ?
C22 C37 1.46(4) . ?
C23 C67 1.47(3) . ?
C23 C69 1.60(4) . ?
C23 H23 0.9800 . ?
C24 C48 1.50(5) . ?
C25 C34 1.37(4) . ?
C25 C27 1.38(4) . ?
C25 H25 0.9300 . ?
C26 C45 1.23(5) . ?
C26 C37 1.48(5) . ?
C26 H26 0.9300 . ?
C27 C35 1.42(4) . ?
C28 C87 1.52(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C50 1.34(4) . ?
C29 C41 1.38(3) . ?
C30 C56 1.37(3) . ?
C30 C40 1.38(3) . ?
C32 C82 1.52(4) . ?
C32 C46 1.54(4) . ?
C32 H32 0.9800 . ?
C33 C34 1.45(3) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.34(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C47 1.42(5) . ?
C38 C89 1.34(5) . ?
C38 C46 1.43(5) . ?
C38 H38 0.9300 . ?
C39 C45 1.35(4) . ?
C39 H39 0.9300 . ?
C40 C57 1.39(4) . ?
C40 H40 0.9300 . ?
C41 C52 1.37(4) . ?
C41 H41 0.9300 . ?
C42 C86 1.56(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C44 C53 1.51(3) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45 0.9300 . ?
C46 C66 1.39(4) . ?
C48 C47 1.28(6) . ?
C48 H48 0.9300 . ?
C47 H47 0.9300 . ?
C50 C90 1.43(4) . ?
C50 H50 0.9300 . ?
C51 C90 1.33(4) . ?
C51 C52 1.48(4) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 C55 1.36(6) . ?
C54 C57 1.41(6) . ?
C54 H54 0.9300 . ?
C56 C55 1.36(4) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C55 H55 0.9300 . ?
C60 C59 1.52(5) . ?
C60 C71 1.58(4) . ?
C60 H18 0.5(3) . ?
C59 C58 1.53(4) . ?
C59 H18 1.5(4) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C66 C91 1.46(5) . ?
C66 H66 0.9300 . ?
C69 C68 1.33(4) . ?
C69 C70 1.39(4) . ?
C70 C79 1.33(5) . ?
C70 H70 0.9300 . ?
C67 C80 1.53(4) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 C77 1.42(4) . ?
C68 H68 0.9300 . ?
C76 C71 1.40(4) . ?
C76 C75 1.44(5) . ?
C76 H76 0.9300 . ?
C71 C72 1.37(4) . ?
C72 C73 1.46(4) . ?
C72 H72 0.9300 . ?
C75 C74 1.25(6) . ?
C75 H75 0.9300 . ?
C74 C73 1.42(6) . ?
C74 H74 0.9300 . ?
C73 H73 0.9300 . ?
C77 C78 1.39(6) . ?
C77 H77 0.9300 . ?
C79 C78 1.36(6) . ?
C79 H79 0.9300 . ?
C78 H78 0.9300 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C82 C81 1.53(4) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C85 C92 1.38(4) . ?
C85 H85 0.9300 . ?
C83 C84 1.40(5) . ?
C83 H83 0.9300 . ?
C84 C92 1.47(5) . ?
C84 H84 0.9300 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 C89 1.32(8) . ?
C88 C91 1.43(8) . ?
C88 H88 0.9300 . ?
C89 H89 0.9300 . ?
C90 H90 0.9300 . ?
C91 H91 0.9300 . ?
C92 H92 0.9300 . ?

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
O6 Dy1 O3 75.1(6) . . ?
O6 Dy1 O7 137.1(6) . . ?
O3 Dy1 O7 74.4(6) . . ?
O6 Dy1 O10 128.7(6) . . ?
O3 Dy1 O10 90.0(6) . . ?
O7 Dy1 O10 80.6(6) . . ?
O6 Dy1 O2 80.2(7) . . ?
O3 Dy1 O2 123.2(6) . . ?
O7 Dy1 O2 92.2(6) . . ?
O10 Dy1 O2 142.8(6) . . ?
O6 Dy1 N2 80.1(6) . . ?
O3 Dy1 N2 144.5(6) . . ?
O7 Dy1 N2 139.0(6) . . ?
O10 Dy1 N2 85.9(7) . . ?
O2 Dy1 N2 75.9(6) . . ?
O6 Dy1 O9 75.3(6) . . ?
O3 Dy1 O9 79.6(5) . . ?
O7 Dy1 O9 126.7(7) . . ?
O10 Dy1 O9 53.6(6) . . ?
O2 Dy1 O9 140.5(6) . . ?
N2 Dy1 O9 69.7(6) . . ?
O6 Dy1 N1 137.9(6) . . ?
O3 Dy1 N1 146.9(6) . . ?
O7 Dy1 N1 75.6(6) . . ?
O10 Dy1 N1 71.5(6) . . ?
O2 Dy1 N1 71.4(6) . . ?
N2 Dy1 N1 63.4(6) . . ?
O9 Dy1 N1 108.2(6) . . ?
O6 Dy1 O1 72.0(6) . . ?
O3 Dy1 O1 72.9(5) . . ?
O7 Dy1 O1 70.6(6) . . ?
O10 Dy1 O1 149.4(6) . . ?
O2 Dy1 O1 51.0(5) . . ?
N2 Dy1 O1 122.7(6) . . ?
O9 Dy1 O1 141.5(5) . . ?
N1 Dy1 O1 109.6(5) . . ?
O6 Dy1 C19 102.6(8) . . ?
O3 Dy1 C19 85.5(7) . . ?
O7 Dy1 C19 104.3(8) . . ?
O10 Dy1 C19 26.4(7) . . ?
O2 Dy1 C19 150.2(6) . . ?
N2 Dy1 C19 75.5(7) . . ?
O9 Dy1 C19 27.3(7) . . ?
N1 Dy1 C19 88.6(7) . . ?
O1 Dy1 C19 158.3(6) . . ?
O6 Dy1 C4 75.3(7) . . ?
O3 Dy1 C4 99.1(6) . . ?
O7 Dy1 C4 80.6(7) . . ?
O10 Dy1 C4 155.9(7) . . ?
O2 Dy1 C4 24.5(6) . . ?
N2 Dy1 C4 98.7(7) . . ?
O9 Dy1 C4 149.9(8) . . ?
N1 Dy1 C4 89.4(7) . . ?
O1 Dy1 C4 26.5(6) . . ?
C19 Dy1 C4 174.1(8) . . ?
O6 Dy1 Dy2 70.3(4) . . ?
O3 Dy1 Dy2 38.1(4) . . ?
O7 Dy1 Dy2 67.0(4) . . ?
O10 Dy1 Dy2 123.3(4) . . ?
O2 Dy1 Dy2 85.5(4) . . ?
N2 Dy1 Dy2 147.4(5) . . ?
O9 Dy1 Dy2 113.9(4) . . ?
N1 Dy1 Dy2 135.0(4) . . ?
O1 Dy1 Dy2 34.8(3) . . ?
C19 Dy1 Dy2 123.6(5) . . ?
C4 Dy1 Dy2 61.2(5) . . ?
O8 Dy2 O1 78.0(7) . . ?
O8 Dy2 O5 137.2(6) . . ?
O1 Dy2 O5 73.0(6) . . ?
O8 Dy2 O12 76.9(6) . . ?
O1 Dy2 O12 78.5(5) . . ?
O5 Dy2 O12 125.5(7) . . ?
O8 Dy2 O11 128.9(6) . . ?
O1 Dy2 O11 96.4(6) . . ?
O5 Dy2 O11 85.7(6) . . ?
O12 Dy2 O11 52.5(6) . . ?
O8 Dy2 O4 77.3(7) . . ?
O1 Dy2 O4 126.1(6) . . ?
O5 Dy2 O4 95.0(6) . . ?
O12 Dy2 O4 138.7(6) . . ?
O11 Dy2 O4 135.8(6) . . ?
O8 Dy2 N3 78.6(7) . . ?
O1 Dy2 N3 144.6(7) . . ?
O5 Dy2 N3 140.0(7) . . ?
O12 Dy2 N3 70.5(7) . . ?
O11 Dy2 N3 78.3(6) . . ?
O4 Dy2 N3 73.2(6) . . ?
O8 Dy2 O3 71.6(5) . . ?
O1 Dy2 O3 75.0(5) . . ?
O5 Dy2 O3 70.9(6) . . ?
O12 Dy2 O3 142.2(6) . . ?
O11 Dy2 O3 156.5(6) . . ?
O4 Dy2 O3 51.9(5) . . ?
N3 Dy2 O3 121.3(6) . . ?
O8 Dy2 N4 133.6(7) . . ?
O1 Dy2 N4 147.0(7) . . ?
O5 Dy2 N4 75.4(7) . . ?
O12 Dy2 N4 113.5(6) . . ?
O11 Dy2 N4 71.8(6) . . ?
O4 Dy2 N4 65.8(7) . . ?
N3 Dy2 N4 64.8(7) . . ?
O3 Dy2 N4 103.3(6) . . ?
O8 Dy2 C18 102.3(7) . . ?
O1 Dy2 C18 87.9(6) . . ?
O5 Dy2 C18 107.3(7) . . ?
O12 Dy2 C18 25.8(7) . . ?
O11 Dy2 C18 26.7(7) . . ?
O4 Dy2 C18 144.1(6) . . ?
N3 Dy2 C18 71.6(7) . . ?
O3 Dy2 C18 162.7(6) . . ?
N4 Dy2 C18 92.6(7) . . ?
O8 Dy2 C6 73.6(7) . . ?
O1 Dy2 C6 101.0(6) . . ?
O5 Dy2 C6 81.7(7) . . ?
O12 Dy2 C6 149.9(8) . . ?
O11 Dy2 C6 154.4(7) . . ?
O4 Dy2 C6 25.7(6) . . ?
N3 Dy2 C6 97.5(7) . . ?
O3 Dy2 C6 26.2(6) . . ?
N4 Dy2 C6 83.5(7) . . ?
C18 Dy2 C6 169.0(7) . . ?
O8 Dy2 Dy1 69.5(4) . . ?
O1 Dy2 Dy1 40.5(4) . . ?
O5 Dy2 Dy1 67.9(4) . . ?
O12 Dy2 Dy1 114.0(4) . . ?
O11 Dy2 Dy1 133.5(3) . . ?
O4 Dy2 Dy1 85.9(4) . . ?
N3 Dy2 Dy1 145.0(5) . . ?
O3 Dy2 Dy1 34.5(3) . . ?
N4 Dy2 Dy1 131.0(4) . . ?
C18 Dy2 Dy1 128.3(5) . . ?
C6 Dy2 Dy1 60.5(5) . . ?
C1 N2 C17 118(2) . . ?
C1 N2 Dy1 124.0(17) . . ?
C17 N2 Dy1 118.2(15) . . ?
C7 N3 C2 118(2) . . ?
C7 N3 Dy2 121.5(18) . . ?
C2 N3 Dy2 120.3(18) . . ?
C33 N1 C9 123(2) . . ?
C33 N1 Dy1 119.6(16) . . ?
C9 N1 Dy1 117.5(15) . . ?
C22 N4 C39 118(2) . . ?
C22 N4 Dy2 116.8(18) . . ?
C39 N4 Dy2 125.1(17) . . ?
C6 O3 Dy1 157.7(17) . . ?
C6 O3 Dy2 92.9(13) . . ?
Dy1 O3 Dy2 107.4(6) . . ?
C4 O1 Dy2 165.4(17) . . ?
C4 O1 Dy1 88.7(13) . . ?
Dy2 O1 Dy1 104.7(6) . . ?
C12 O7 Dy1 140.7(17) . . ?
C5 O5 Dy2 133.3(15) . . ?
C6 O4 Dy2 95.3(15) . . ?
C4 O2 Dy1 99.9(15) . . ?
C18 O12 Dy2 94.9(16) . . ?
C19 O9 Dy1 88.6(14) . . ?
C12 O8 Dy2 137.2(14) . . ?
C5 O6 Dy1 136.0(15) . . ?
C18 O11 Dy2 93.8(15) . . ?
C19 O10 Dy1 95.0(16) . . ?
N2 C1 C10 124(3) . . ?
N2 C1 C9 118(2) . . ?
C10 C1 C9 117(2) . . ?
C24 C2 N3 123(3) . . ?
C24 C2 C22 121(3) . . ?
N3 C2 C22 115(2) . . ?
C10 C3 C14 119(2) . . ?
C10 C3 H3 120.5 . . ?
C14 C3 H3 120.5 . . ?
O2 C4 O1 120(2) . . ?
O2 C4 C15 125(2) . . ?
O1 C4 C15 115(2) . . ?
O2 C4 Dy1 55.6(13) . . ?
O1 C4 Dy1 64.8(12) . . ?
C15 C4 Dy1 178(2) . . ?
O6 C5 O5 132(2) . . ?
O6 C5 C20 117.6(19) . . ?
O5 C5 C20 110.1(19) . . ?
O4 C6 O3 120(2) . . ?
O4 C6 C16 121(2) . . ?
O3 C6 C16 119(2) . . ?
O4 C6 Dy2 59.0(13) . . ?
O3 C6 Dy2 60.9(12) . . ?
C16 C6 Dy2 172(2) . . ?
N3 C7 C21 122(3) . . ?
N3 C7 H7 119.0 . . ?
C21 C7 H7 119.0 . . ?
C13 C8 C85 120(3) . . ?
C13 C8 C16 124(3) . . ?
C85 C8 C16 116(2) . . ?
N1 C9 C27 120(2) . . ?
N1 C9 C1 117(2) . . ?
C27 C9 C1 123(2) . . ?
C3 C10 C36 124(2) . . ?
C3 C10 C1 119(2) . . ?
C36 C10 C1 117(3) . . ?
C21 C11 C24 119(2) . . ?
C21 C11 H11 120.4 . . ?
C24 C11 H11 120.4 . . ?
O7 C12 O8 123(2) . . ?
O7 C12 C23 118(2) . . ?
O8 C12 C23 118(2) . . ?
C8 C13 C83 119(4) . . ?
C8 C13 H13 120.7 . . ?
C83 C13 H13 120.7 . . ?
C3 C14 C17 120(2) . . ?
C3 C14 H14 119.9 . . ?
C17 C14 H14 119.9 . . ?
C4 C15 C30 111(2) . . ?
C4 C15 C28 109(2) . . ?
C30 C15 C28 110(2) . . ?
C4 C15 H15 109.1 . . ?
C30 C15 H15 109.1 . . ?
C28 C15 H15 109.1 . . ?
C42 C16 C6 111(2) . . ?
C42 C16 C8 116(3) . . ?
C6 C16 C8 104(2) . . ?
C42 C16 H16 108.4 . . ?
C6 C16 H16 108.4 . . ?
C8 C16 H16 108.4 . . ?
C14 C17 N2 120(2) . . ?
C14 C17 H17 120.0 . . ?
N2 C17 H17 120.0 . . ?
O12 C18 O11 119(2) . . ?
O12 C18 C60 120(3) . . ?
O11 C18 C60 121(3) . . ?
O12 C18 Dy2 59.3(13) . . ?
O11 C18 Dy2 59.5(12) . . ?
C60 C18 Dy2 170(2) . . ?
O12 C18 H18 125(10) . . ?
O11 C18 H18 116(10) . . ?
C60 C18 H18 12(10) . . ?
Dy2 C18 H18 175(10) . . ?
O10 C19 O9 123(2) . . ?
O10 C19 C32 118(3) . . ?
O9 C19 C32 119(2) . . ?
O10 C19 Dy1 58.6(12) . . ?
O9 C19 Dy1 64.1(12) . . ?
C32 C19 Dy1 176(2) . . ?
C29 C20 C44 114(2) . . ?
C29 C20 C5 112(2) . . ?
C44 C20 C5 118.0(19) . . ?
C29 C20 H20 103.4 . . ?
C44 C20 H20 103.4 . . ?
C5 C20 H20 103.4 . . ?
C11 C21 C7 118(3) . . ?
C11 C21 H21 121.0 . . ?
C7 C21 H21 121.0 . . ?
N4 C22 C2 122(2) . . ?
N4 C22 C37 119(3) . . ?
C2 C22 C37 119(3) . . ?
C67 C23 C12 116(2) . . ?
C67 C23 C69 111(2) . . ?
C12 C23 C69 105(2) . . ?
C67 C23 H23 108.0 . . ?
C12 C23 H23 108.0 . . ?
C69 C23 H23 108.0 . . ?
C2 C24 C11 119(3) . . ?
C2 C24 C48 119(3) . . ?
C11 C24 C48 122(3) . . ?
C34 C25 C27 118(2) . . ?
C34 C25 H25 121.0 . . ?
C27 C25 H25 121.0 . . ?
C45 C26 C37 123(3) . . ?
C45 C26 H26 118.5 . . ?
C37 C26 H26 118.6 . . ?
C25 C27 C9 119(2) . . ?
C25 C27 C35 124(3) . . ?
C9 C27 C35 116(3) . . ?
C87 C28 C15 111(3) . . ?
C87 C28 H28A 109.5 . . ?
C15 C28 H28A 109.5 . . ?
C87 C28 H28B 109.5 . . ?
C15 C28 H28B 109.5 . . ?
H28A C28 H28B 108.0 . . ?
C50 C29 C41 121(2) . . ?
C50 C29 C20 117(2) . . ?
C41 C29 C20 122(2) . . ?
C56 C30 C40 114(3) . . ?
C56 C30 C15 126(3) . . ?
C40 C30 C15 120(2) . . ?
C82 C32 C46 110(3) . . ?
C82 C32 C19 112(3) . . ?
C46 C32 C19 106(2) . . ?
C82 C32 H32 109.5 . . ?
C46 C32 H32 109.5 . . ?
C19 C32 H32 109.5 . . ?
N1 C33 C34 117(2) . . ?
N1 C33 H33 121.5 . . ?
C34 C33 H33 121.5 . . ?
C25 C34 C33 122(3) . . ?
C25 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C36 C35 C27 124(3) . . ?
C36 C35 H35 118.2 . . ?
C27 C35 H35 118.2 . . ?
C35 C36 C10 123(2) . . ?
C35 C36 H36 118.7 . . ?
C10 C36 H36 118.7 . . ?
C47 C37 C22 116(4) . . ?
C47 C37 C26 128(3) . . ?
C22 C37 C26 116(3) . . ?
C89 C38 C46 121(5) . . ?
C89 C38 H38 119.3 . . ?
C46 C38 H38 119.2 . . ?
C45 C39 N4 127(3) . . ?
C45 C39 H39 116.7 . . ?
N4 C39 H39 116.7 . . ?
C30 C40 C57 124(3) . . ?
C30 C40 H40 117.8 . . ?
C57 C40 H40 117.8 . . ?
C52 C41 C29 123(3) . . ?
C52 C41 H41 118.4 . . ?
C29 C41 H41 118.4 . . ?
C16 C42 C86 113(3) . . ?
C16 C42 H42A 109.0 . . ?
C86 C42 H42A 109.0 . . ?
C16 C42 H42B 109.0 . . ?
C86 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
C53 C44 C20 114(2) . . ?
C53 C44 H44A 108.7 . . ?
C20 C44 H44A 108.7 . . ?
C53 C44 H44B 108.7 . . ?
C20 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
C26 C45 C39 118(4) . . ?
C26 C45 H45 121.1 . . ?
C39 C45 H45 121.1 . . ?
C66 C46 C38 121(3) . . ?
C66 C46 C32 117(4) . . ?
C38 C46 C32 122(3) . . ?
C47 C48 C24 119(3) . . ?
C47 C48 H48 120.7 . . ?
C24 C48 H48 120.7 . . ?
C48 C47 C37 127(4) . . ?
C48 C47 H47 116.5 . . ?
C37 C47 H47 116.5 . . ?
C29 C50 C90 119(3) . . ?
C29 C50 H50 120.7 . . ?
C90 C50 H50 120.7 . . ?
C90 C51 C52 120(3) . . ?
C90 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C41 C52 C51 115(3) . . ?
C41 C52 H52 122.5 . . ?
C51 C52 H52 122.5 . . ?
C44 C53 H53A 109.5 . . ?
C44 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C44 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C57 116(4) . . ?
C55 C54 H54 121.9 . . ?
C57 C54 H54 121.9 . . ?
C55 C56 C30 123(3) . . ?
C55 C56 H56 118.4 . . ?
C30 C56 H56 118.4 . . ?
C40 C57 C54 119(4) . . ?
C40 C57 H57 120.7 . . ?
C54 C57 H57 120.7 . . ?
C56 C55 C54 123(4) . . ?
C56 C55 H55 118.4 . . ?
C54 C55 H55 118.4 . . ?
C59 C60 C18 111(3) . . ?
C59 C60 C71 112(3) . . ?
C18 C60 C71 109(3) . . ?
C59 C60 H18 83(10) . . ?
C18 C60 H18 28(10) . . ?
C71 C60 H18 127(10) . . ?
C60 C59 C58 110(3) . . ?
C60 C59 H18 19(10) . . ?
C58 C59 H18 128(10) . . ?
C60 C59 H59A 109.9 . . ?
C58 C59 H59A 109.8 . . ?
H18 C59 H59A 96.7 . . ?
C60 C59 H59B 109.6 . . ?
C58 C59 H59B 109.8 . . ?
H18 C59 H59B 103.0 . . ?
H59A C59 H59B 108.2 . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C59 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C46 C66 C91 114(4) . . ?
C46 C66 H66 122.9 . . ?
C91 C66 H66 122.9 . . ?
C68 C69 C70 121(3) . . ?
C68 C69 C23 120(2) . . ?
C70 C69 C23 119(2) . . ?
C79 C70 C69 118(3) . . ?
C79 C70 H70 121.0 . . ?
C69 C70 H70 120.9 . . ?
C23 C67 C80 109(3) . . ?
C23 C67 H67A 109.8 . . ?
C80 C67 H67A 109.8 . . ?
C23 C67 H67B 109.8 . . ?
C80 C67 H67B 109.8 . . ?
H67A C67 H67B 108.3 . . ?
C69 C68 C77 118(3) . . ?
C69 C68 H68 121.0 . . ?
C77 C68 H68 121.0 . . ?
C71 C76 C75 115(4) . . ?
C71 C76 H76 122.3 . . ?
C75 C76 H76 122.3 . . ?
C72 C71 C76 120(3) . . ?
C72 C71 C60 123(3) . . ?
C76 C71 C60 117(3) . . ?
C71 C72 C73 121(4) . . ?
C71 C72 H72 119.3 . . ?
C73 C72 H72 119.3 . . ?
C74 C75 C76 127(4) . . ?
C74 C75 H75 116.6 . . ?
C76 C75 H75 116.7 . . ?
C75 C74 C73 120(3) . . ?
C75 C74 H74 120.2 . . ?
C73 C74 H74 120.2 . . ?
C74 C73 C72 116(4) . . ?
C74 C73 H73 121.9 . . ?
C72 C73 H73 121.8 . . ?
C78 C77 C68 122(4) . . ?
C78 C77 H77 118.8 . . ?
C68 C77 H77 118.8 . . ?
C70 C79 C78 126(4) . . ?
C70 C79 H79 117.1 . . ?
C78 C79 H79 117.1 . . ?
C79 C78 C77 114(3) . . ?
C79 C78 H78 123.0 . . ?
C77 C78 H78 123.0 . . ?
C67 C80 H80A 109.5 . . ?
C67 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C67 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C32 C82 C81 116(3) . . ?
C32 C82 H82A 108.4 . . ?
C81 C82 H82A 108.3 . . ?
C32 C82 H82B 108.3 . . ?
C81 C82 H82B 108.3 . . ?
H82A C82 H82B 107.4 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C92 C85 C8 122(3) . . ?
C92 C85 H85 119.0 . . ?
C8 C85 H85 119.0 . . ?
C84 C83 C13 122(3) . . ?
C84 C83 H83 119.0 . . ?
C13 C83 H83 119.0 . . ?
C83 C84 C92 119(3) . . ?
C83 C84 H84 120.5 . . ?
C92 C84 H84 120.5 . . ?
C42 C86 H86A 109.5 . . ?
C42 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C42 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C28 C87 H87A 109.5 . . ?
C28 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C28 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C88 C91 119(5) . . ?
C89 C88 H88 120.5 . . ?
C91 C88 H88 120.5 . . ?
C88 C89 C38 121(6) . . ?
C88 C89 H89 119.3 . . ?
C38 C89 H89 119.3 . . ?
C51 C90 C50 121(3) . . ?
C51 C90 H90 119.4 . . ?
C50 C90 H90 119.4 . . ?
C88 C91 C66 122(4) . . ?
C88 C91 H91 119.1 . . ?
C66 C91 H91 119.2 . . ?
C85 C92 C84 118(4) . . ?
C85 C92 H92 121.2 . . ?
C84 C92 H92 121.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 Dy1 Dy2 O8 -177.8(8) . . . . ?
O3 Dy1 Dy2 O8 -87.1(9) . . . . ?
O7 Dy1 Dy2 O8 6.7(7) . . . . ?
O10 Dy1 Dy2 O8 -53.8(7) . . . . ?
O2 Dy1 Dy2 O8 101.0(7) . . . . ?
N2 Dy1 Dy2 O8 155.9(10) . . . . ?
O9 Dy1 Dy2 O8 -114.8(7) . . . . ?
N1 Dy1 Dy2 O8 43.1(8) . . . . ?
O1 Dy1 Dy2 O8 95.5(9) . . . . ?
C19 Dy1 Dy2 O8 -85.6(9) . . . . ?
C4 Dy1 Dy2 O8 98.5(8) . . . . ?
O6 Dy1 Dy2 O1 86.6(9) . . . . ?
O3 Dy1 Dy2 O1 177.4(13) . . . . ?
O7 Dy1 Dy2 O1 -88.8(8) . . . . ?
O10 Dy1 Dy2 O1 -149.3(9) . . . . ?
O2 Dy1 Dy2 O1 5.5(9) . . . . ?
N2 Dy1 Dy2 O1 60.4(11) . . . . ?
O9 Dy1 Dy2 O1 149.7(9) . . . . ?
N1 Dy1 Dy2 O1 -52.4(10) . . . . ?
C19 Dy1 Dy2 O1 178.9(10) . . . . ?
C4 Dy1 Dy2 O1 3.0(10) . . . . ?
O6 Dy1 Dy2 O5 -2.7(7) . . . . ?
O3 Dy1 Dy2 O5 88.1(9) . . . . ?
O7 Dy1 Dy2 O5 -178.1(9) . . . . ?
O10 Dy1 Dy2 O5 121.3(7) . . . . ?
O2 Dy1 Dy2 O5 -83.8(7) . . . . ?
N2 Dy1 Dy2 O5 -29.0(10) . . . . ?
O9 Dy1 Dy2 O5 60.4(7) . . . . ?
N1 Dy1 Dy2 O5 -141.8(8) . . . . ?
O1 Dy1 Dy2 O5 -89.3(9) . . . . ?
C19 Dy1 Dy2 O5 89.6(9) . . . . ?
C4 Dy1 Dy2 O5 -86.4(8) . . . . ?
O6 Dy1 Dy2 O12 117.7(7) . . . . ?
O3 Dy1 Dy2 O12 -151.5(9) . . . . ?
O7 Dy1 Dy2 O12 -57.7(7) . . . . ?
O10 Dy1 Dy2 O12 -118.3(7) . . . . ?
O2 Dy1 Dy2 O12 36.6(7) . . . . ?
N2 Dy1 Dy2 O12 91.4(10) . . . . ?
O9 Dy1 Dy2 O12 -179.2(9) . . . . ?
N1 Dy1 Dy2 O12 -21.4(9) . . . . ?
O1 Dy1 Dy2 O12 31.1(9) . . . . ?
C19 Dy1 Dy2 O12 -150.0(10) . . . . ?
C4 Dy1 Dy2 O12 34.0(8) . . . . ?
O6 Dy1 Dy2 O11 57.5(7) . . . . ?
O3 Dy1 Dy2 O11 148.3(9) . . . . ?
O7 Dy1 Dy2 O11 -118.0(7) . . . . ?
O10 Dy1 Dy2 O11 -178.5(9) . . . . ?
O2 Dy1 Dy2 O11 -23.7(8) . . . . ?
N2 Dy1 Dy2 O11 31.2(10) . . . . ?
O9 Dy1 Dy2 O11 120.6(8) . . . . ?
N1 Dy1 Dy2 O11 -81.6(9) . . . . ?
O1 Dy1 Dy2 O11 -29.2(9) . . . . ?
C19 Dy1 Dy2 O11 149.8(10) . . . . ?
C4 Dy1 Dy2 O11 -26.2(8) . . . . ?
O6 Dy1 Dy2 O4 -99.8(7) . . . . ?
O3 Dy1 Dy2 O4 -9.0(9) . . . . ?
O7 Dy1 Dy2 O4 84.7(7) . . . . ?
O10 Dy1 Dy2 O4 24.2(7) . . . . ?
O2 Dy1 Dy2 O4 179.0(9) . . . . ?
N2 Dy1 Dy2 O4 -126.1(10) . . . . ?
O9 Dy1 Dy2 O4 -36.7(7) . . . . ?
N1 Dy1 Dy2 O4 121.1(8) . . . . ?
O1 Dy1 Dy2 O4 173.5(9) . . . . ?
C19 Dy1 Dy2 O4 -7.5(9) . . . . ?
C4 Dy1 Dy2 O4 176.5(8) . . . . ?
O6 Dy1 Dy2 N3 -152.2(10) . . . . ?
O3 Dy1 Dy2 N3 -61.5(12) . . . . ?
O7 Dy1 Dy2 N3 32.3(11) . . . . ?
O10 Dy1 Dy2 N3 -28.2(11) . . . . ?
O2 Dy1 Dy2 N3 126.6(11) . . . . ?
N2 Dy1 Dy2 N3 -178.5(15) . . . . ?
O9 Dy1 Dy2 N3 -89.2(11) . . . . ?
N1 Dy1 Dy2 N3 68.7(11) . . . . ?
O1 Dy1 Dy2 N3 121.1(12) . . . . ?
C19 Dy1 Dy2 N3 -59.9(12) . . . . ?
C4 Dy1 Dy2 N3 124.1(11) . . . . ?
O6 Dy1 Dy2 O3 -90.8(9) . . . . ?
O7 Dy1 Dy2 O3 93.8(9) . . . . ?
O10 Dy1 Dy2 O3 33.2(9) . . . . ?
O2 Dy1 Dy2 O3 -171.9(9) . . . . ?
N2 Dy1 Dy2 O3 -117.1(11) . . . . ?
O9 Dy1 Dy2 O3 -27.7(9) . . . . ?
N1 Dy1 Dy2 O3 130.1(10) . . . . ?
O1 Dy1 Dy2 O3 -177.4(13) . . . . ?
C19 Dy1 Dy2 O3 1.5(11) . . . . ?
C4 Dy1 Dy2 O3 -174.5(10) . . . . ?
O6 Dy1 Dy2 N4 -47.2(8) . . . . ?
O3 Dy1 Dy2 N4 43.5(10) . . . . ?
O7 Dy1 Dy2 N4 137.3(8) . . . . ?
O10 Dy1 Dy2 N4 76.8(9) . . . . ?
O2 Dy1 Dy2 N4 -128.4(9) . . . . ?
N2 Dy1 Dy2 N4 -73.5(11) . . . . ?
O9 Dy1 Dy2 N4 15.8(9) . . . . ?
N1 Dy1 Dy2 N4 173.7(11) . . . . ?
O1 Dy1 Dy2 N4 -133.9(10) . . . . ?
C19 Dy1 Dy2 N4 45.1(10) . . . . ?
C4 Dy1 Dy2 N4 -130.9(10) . . . . ?
O6 Dy1 Dy2 C18 92.4(9) . . . . ?
O3 Dy1 Dy2 C18 -176.8(10) . . . . ?
O7 Dy1 Dy2 C18 -83.0(9) . . . . ?
O10 Dy1 Dy2 C18 -143.5(9) . . . . ?
O2 Dy1 Dy2 C18 11.3(9) . . . . ?
N2 Dy1 Dy2 C18 66.2(12) . . . . ?
O9 Dy1 Dy2 C18 155.5(9) . . . . ?
N1 Dy1 Dy2 C18 -46.7(10) . . . . ?
O1 Dy1 Dy2 C18 5.8(11) . . . . ?
C19 Dy1 Dy2 C18 -175.3(13) . . . . ?
C4 Dy1 Dy2 C18 8.8(10) . . . . ?
O6 Dy1 Dy2 C6 -95.5(8) . . . . ?
O3 Dy1 Dy2 C6 -4.7(10) . . . . ?
O7 Dy1 Dy2 C6 89.0(8) . . . . ?
O10 Dy1 Dy2 C6 28.5(8) . . . . ?
O2 Dy1 Dy2 C6 -176.7(8) . . . . ?
N2 Dy1 Dy2 C6 -121.8(11) . . . . ?
O9 Dy1 Dy2 C6 -32.4(8) . . . . ?
N1 Dy1 Dy2 C6 125.4(9) . . . . ?
O1 Dy1 Dy2 C6 177.8(9) . . . . ?
C19 Dy1 Dy2 C6 -3.2(10) . . . . ?
C4 Dy1 Dy2 C6 -179.2(11) . . . . ?
O6 Dy1 N2 C1 -157(2) . . . . ?
O3 Dy1 N2 C1 157(2) . . . . ?
O7 Dy1 N2 C1 2(3) . . . . ?
O10 Dy1 N2 C1 73(2) . . . . ?
O2 Dy1 N2 C1 -75(2) . . . . ?
O9 Dy1 N2 C1 125(2) . . . . ?
N1 Dy1 N2 C1 1(2) . . . . ?
O1 Dy1 N2 C1 -96(2) . . . . ?
C19 Dy1 N2 C1 97(2) . . . . ?
C4 Dy1 N2 C1 -84(2) . . . . ?
Dy2 Dy1 N2 C1 -132(2) . . . . ?
O6 Dy1 N2 C17 22.4(17) . . . . ?
O3 Dy1 N2 C17 -24(2) . . . . ?
O7 Dy1 N2 C17 -178.6(15) . . . . ?
O10 Dy1 N2 C17 -108.0(18) . . . . ?
O2 Dy1 N2 C17 104.7(18) . . . . ?
O9 Dy1 N2 C17 -55.5(17) . . . . ?
N1 Dy1 N2 C17 -179(2) . . . . ?
O1 Dy1 N2 C17 83.5(18) . . . . ?
C19 Dy1 N2 C17 -83.5(18) . . . . ?
C4 Dy1 N2 C17 95.7(18) . . . . ?
Dy2 Dy1 N2 C17 47(2) . . . . ?
O8 Dy2 N3 C7 -28(2) . . . . ?
O1 Dy2 N3 C7 22(3) . . . . ?
O5 Dy2 N3 C7 174.9(19) . . . . ?
O12 Dy2 N3 C7 52(2) . . . . ?
O11 Dy2 N3 C7 106(2) . . . . ?
O4 Dy2 N3 C7 -108(2) . . . . ?
O3 Dy2 N3 C7 -88(2) . . . . ?
N4 Dy2 N3 C7 -178(2) . . . . ?
C18 Dy2 N3 C7 80(2) . . . . ?
C6 Dy2 N3 C7 -99(2) . . . . ?
Dy1 Dy2 N3 C7 -52(3) . . . . ?
O8 Dy2 N3 C2 159.3(19) . . . . ?
O1 Dy2 N3 C2 -151.2(16) . . . . ?
O5 Dy2 N3 C2 2(2) . . . . ?
O12 Dy2 N3 C2 -120.7(19) . . . . ?
O11 Dy2 N3 C2 -66.6(18) . . . . ?
O4 Dy2 N3 C2 79.2(19) . . . . ?
O3 Dy2 N3 C2 99.3(18) . . . . ?
N4 Dy2 N3 C2 8.6(17) . . . . ?
C18 Dy2 N3 C2 -93.5(19) . . . . ?
C6 Dy2 N3 C2 87.7(19) . . . . ?
Dy1 Dy2 N3 C2 134.9(15) . . . . ?
O6 Dy1 N1 C33 -143(2) . . . . ?
O3 Dy1 N1 C33 30(3) . . . . ?
O7 Dy1 N1 C33 4(2) . . . . ?
O10 Dy1 N1 C33 89(2) . . . . ?
O2 Dy1 N1 C33 -93(2) . . . . ?
N2 Dy1 N1 C33 -176(2) . . . . ?
O9 Dy1 N1 C33 129(2) . . . . ?
O1 Dy1 N1 C33 -59(2) . . . . ?
C19 Dy1 N1 C33 109(2) . . . . ?
C4 Dy1 N1 C33 -76(2) . . . . ?
Dy2 Dy1 N1 C33 -30(2) . . . . ?
O6 Dy1 N1 C9 34(2) . . . . ?
O3 Dy1 N1 C9 -152.7(15) . . . . ?
O7 Dy1 N1 C9 -178.2(18) . . . . ?
O10 Dy1 N1 C9 -93.5(17) . . . . ?
O2 Dy1 N1 C9 84.4(17) . . . . ?
N2 Dy1 N1 C9 1.3(16) . . . . ?
O9 Dy1 N1 C9 -53.8(18) . . . . ?
O1 Dy1 N1 C9 118.8(16) . . . . ?
C19 Dy1 N1 C9 -73.1(17) . . . . ?
C4 Dy1 N1 C9 101.3(17) . . . . ?
Dy2 Dy1 N1 C9 147.5(14) . . . . ?
O8 Dy2 N4 C22 -47(2) . . . . ?
O1 Dy2 N4 C22 153.2(17) . . . . ?
O5 Dy2 N4 C22 170(2) . . . . ?
O12 Dy2 N4 C22 47(2) . . . . ?
O11 Dy2 N4 C22 80.1(19) . . . . ?
O4 Dy2 N4 C22 -87.2(19) . . . . ?
N3 Dy2 N4 C22 -5.3(18) . . . . ?
O3 Dy2 N4 C22 -123.9(19) . . . . ?
C18 Dy2 N4 C22 63(2) . . . . ?
C6 Dy2 N4 C22 -106.7(19) . . . . ?
Dy1 Dy2 N4 C22 -147.5(16) . . . . ?
O8 Dy2 N4 C39 136(2) . . . . ?
O1 Dy2 N4 C39 -24(3) . . . . ?
O5 Dy2 N4 C39 -7(2) . . . . ?
O12 Dy2 N4 C39 -130(2) . . . . ?
O11 Dy2 N4 C39 -97(2) . . . . ?
O4 Dy2 N4 C39 95(2) . . . . ?
N3 Dy2 N4 C39 177(2) . . . . ?
O3 Dy2 N4 C39 59(2) . . . . ?
C18 Dy2 N4 C39 -114(2) . . . . ?
C6 Dy2 N4 C39 76(2) . . . . ?
Dy1 Dy2 N4 C39 35(2) . . . . ?
O6 Dy1 O3 C6 -128(4) . . . . ?
O7 Dy1 O3 C6 82(4) . . . . ?
O10 Dy1 O3 C6 2(4) . . . . ?
O2 Dy1 O3 C6 164(4) . . . . ?
N2 Dy1 O3 C6 -81(5) . . . . ?
O9 Dy1 O3 C6 -51(4) . . . . ?
N1 Dy1 O3 C6 56(4) . . . . ?
O1 Dy1 O3 C6 156(4) . . . . ?
C19 Dy1 O3 C6 -24(4) . . . . ?
C4 Dy1 O3 C6 159(4) . . . . ?
Dy2 Dy1 O3 C6 155(5) . . . . ?
O6 Dy1 O3 Dy2 76.9(7) . . . . ?
O7 Dy1 O3 Dy2 -72.6(7) . . . . ?
O10 Dy1 O3 Dy2 -152.7(7) . . . . ?
O2 Dy1 O3 Dy2 9.6(10) . . . . ?
N2 Dy1 O3 Dy2 124.2(10) . . . . ?
O9 Dy1 O3 Dy2 154.4(8) . . . . ?
N1 Dy1 O3 Dy2 -98.2(11) . . . . ?
O1 Dy1 O3 Dy2 1.5(8) . . . . ?
C19 Dy1 O3 Dy2 -178.7(9) . . . . ?
C4 Dy1 O3 Dy2 4.9(8) . . . . ?
O8 Dy2 O3 C6 -90.3(16) . . . . ?
O1 Dy2 O3 C6 -172.3(15) . . . . ?
O5 Dy2 O3 C6 110.8(16) . . . . ?
O12 Dy2 O3 C6 -125.3(16) . . . . ?
O11 Dy2 O3 C6 116.6(18) . . . . ?
O4 Dy2 O3 C6 -2.1(15) . . . . ?
N3 Dy2 O3 C6 -26.7(18) . . . . ?
N4 Dy2 O3 C6 41.7(16) . . . . ?
C18 Dy2 O3 C6 -162(2) . . . . ?
Dy1 Dy2 O3 C6 -170.6(19) . . . . ?
O8 Dy2 O3 Dy1 80.4(7) . . . . ?
O1 Dy2 O3 Dy1 -1.7(9) . . . . ?
O5 Dy2 O3 Dy1 -78.6(8) . . . . ?
O12 Dy2 O3 Dy1 45.3(13) . . . . ?
O11 Dy2 O3 Dy1 -72.8(14) . . . . ?
O4 Dy2 O3 Dy1 168.5(11) . . . . ?
N3 Dy2 O3 Dy1 143.9(8) . . . . ?
N4 Dy2 O3 Dy1 -147.7(7) . . . . ?
C18 Dy2 O3 Dy1 9(3) . . . . ?
C6 Dy2 O3 Dy1 170.6(19) . . . . ?
O8 Dy2 O1 C4 131(7) . . . . ?
O5 Dy2 O1 C4 -80(7) . . . . ?
O12 Dy2 O1 C4 53(6) . . . . ?
O11 Dy2 O1 C4 3(7) . . . . ?
O4 Dy2 O1 C4 -164(6) . . . . ?
N3 Dy2 O1 C4 82(7) . . . . ?
O3 Dy2 O1 C4 -155(6) . . . . ?
N4 Dy2 O1 C4 -63(7) . . . . ?
C18 Dy2 O1 C4 28(6) . . . . ?
C6 Dy2 O1 C4 -158(7) . . . . ?
Dy1 Dy2 O1 C4 -156(7) . . . . ?
O8 Dy2 O1 Dy1 -72.4(7) . . . . ?
O5 Dy2 O1 Dy1 75.7(7) . . . . ?
O12 Dy2 O1 Dy1 -151.3(8) . . . . ?
O11 Dy2 O1 Dy1 159.2(7) . . . . ?
O4 Dy2 O1 Dy1 -8.0(10) . . . . ?
N3 Dy2 O1 Dy1 -122.0(10) . . . . ?
O3 Dy2 O1 Dy1 1.5(8) . . . . ?
N4 Dy2 O1 Dy1 93.0(12) . . . . ?
C18 Dy2 O1 Dy1 -175.5(8) . . . . ?
C6 Dy2 O1 Dy1 -1.9(8) . . . . ?
O6 Dy1 O1 C4 93.0(16) . . . . ?
O3 Dy1 O1 C4 172.5(15) . . . . ?
O7 Dy1 O1 C4 -108.5(16) . . . . ?
O10 Dy1 O1 C4 -128.9(17) . . . . ?
O2 Dy1 O1 C4 1.2(15) . . . . ?
N2 Dy1 O1 C4 28.0(17) . . . . ?
O9 Dy1 O1 C4 126.3(16) . . . . ?
N1 Dy1 O1 C4 -42.4(16) . . . . ?
C19 Dy1 O1 C4 172(2) . . . . ?
Dy2 Dy1 O1 C4 174.1(19) . . . . ?
O6 Dy1 O1 Dy2 -81.1(7) . . . . ?
O3 Dy1 O1 Dy2 -1.7(8) . . . . ?
O7 Dy1 O1 Dy2 77.4(8) . . . . ?
O10 Dy1 O1 Dy2 56.9(13) . . . . ?
O2 Dy1 O1 Dy2 -172.9(11) . . . . ?
N2 Dy1 O1 Dy2 -146.2(7) . . . . ?
O9 Dy1 O1 Dy2 -47.8(12) . . . . ?
N1 Dy1 O1 Dy2 143.5(7) . . . . ?
C19 Dy1 O1 Dy2 -2(2) . . . . ?
C4 Dy1 O1 Dy2 -174.1(19) . . . . ?
O6 Dy1 O7 C12 -24(3) . . . . ?
O3 Dy1 O7 C12 22(3) . . . . ?
O10 Dy1 O7 C12 115(3) . . . . ?
O2 Dy1 O7 C12 -102(3) . . . . ?
N2 Dy1 O7 C12 -173(3) . . . . ?
O9 Dy1 O7 C12 86(3) . . . . ?
N1 Dy1 O7 C12 -172(3) . . . . ?
O1 Dy1 O7 C12 -55(3) . . . . ?
C19 Dy1 O7 C12 103(3) . . . . ?
C4 Dy1 O7 C12 -80(3) . . . . ?
Dy2 Dy1 O7 C12 -18(3) . . . . ?
O8 Dy2 O5 C5 11(3) . . . . ?
O1 Dy2 O5 C5 -38(2) . . . . ?
O12 Dy2 O5 C5 -100(2) . . . . ?
O11 Dy2 O5 C5 -137(2) . . . . ?
O4 Dy2 O5 C5 88(2) . . . . ?
N3 Dy2 O5 C5 158(2) . . . . ?
O3 Dy2 O5 C5 41(2) . . . . ?
N4 Dy2 O5 C5 151(2) . . . . ?
C18 Dy2 O5 C5 -121(2) . . . . ?
C6 Dy2 O5 C5 66(2) . . . . ?
Dy1 Dy2 O5 C5 4(2) . . . . ?
O8 Dy2 O4 C6 78.5(17) . . . . ?
O1 Dy2 O4 C6 14(2) . . . . ?
O5 Dy2 O4 C6 -58.7(17) . . . . ?
O12 Dy2 O4 C6 131.1(16) . . . . ?
O11 Dy2 O4 C6 -147.7(16) . . . . ?
N3 Dy2 O4 C6 160.3(19) . . . . ?
O3 Dy2 O4 C6 2.2(15) . . . . ?
N4 Dy2 O4 C6 -130.2(19) . . . . ?
C18 Dy2 O4 C6 172.2(17) . . . . ?
Dy1 Dy2 O4 C6 8.7(16) . . . . ?
O6 Dy1 O2 C4 -76.1(18) . . . . ?
O3 Dy1 O2 C4 -11(2) . . . . ?
O7 Dy1 O2 C4 61.4(18) . . . . ?
O10 Dy1 O2 C4 138.6(17) . . . . ?
N2 Dy1 O2 C4 -158.3(19) . . . . ?
O9 Dy1 O2 C4 -128.3(17) . . . . ?
N1 Dy1 O2 C4 135.5(19) . . . . ?
O1 Dy1 O2 C4 -1.3(16) . . . . ?
C19 Dy1 O2 C4 -174.3(19) . . . . ?
Dy2 Dy1 O2 C4 -5.3(17) . . . . ?
O8 Dy2 O12 C18 170.2(16) . . . . ?
O1 Dy2 O12 C18 -109.6(16) . . . . ?
O5 Dy2 O12 C18 -50.4(16) . . . . ?
O11 Dy2 O12 C18 -2.1(14) . . . . ?
O4 Dy2 O12 C18 117.6(16) . . . . ?
N3 Dy2 O12 C18 87.9(15) . . . . ?
O3 Dy2 O12 C18 -155.8(14) . . . . ?
N4 Dy2 O12 C18 38.1(17) . . . . ?
C6 Dy2 O12 C18 158.3(15) . . . . ?
Dy1 Dy2 O12 C18 -129.6(14) . . . . ?
O6 Dy1 O9 C19 177.7(15) . . . . ?
O3 Dy1 O9 C19 100.5(15) . . . . ?
O7 Dy1 O9 C19 39.1(16) . . . . ?
O10 Dy1 O9 C19 2.7(14) . . . . ?
O2 Dy1 O9 C19 -128.8(15) . . . . ?
N2 Dy1 O9 C19 -97.6(15) . . . . ?
N1 Dy1 O9 C19 -46.2(16) . . . . ?
O1 Dy1 O9 C19 145.0(14) . . . . ?
C4 Dy1 O9 C19 -169.3(15) . . . . ?
Dy2 Dy1 O9 C19 117.5(14) . . . . ?
O1 Dy2 O8 C12 36(2) . . . . ?
O5 Dy2 O8 C12 -12(3) . . . . ?
O12 Dy2 O8 C12 116(2) . . . . ?
O11 Dy2 O8 C12 124(2) . . . . ?
O4 Dy2 O8 C12 -96(2) . . . . ?
N3 Dy2 O8 C12 -171(3) . . . . ?
O3 Dy2 O8 C12 -42(2) . . . . ?
N4 Dy2 O8 C12 -133(2) . . . . ?
C18 Dy2 O8 C12 121(2) . . . . ?
C6 Dy2 O8 C12 -70(2) . . . . ?
Dy1 Dy2 O8 C12 -6(2) . . . . ?
O3 Dy1 O6 C5 -36(2) . . . . ?
O7 Dy1 O6 C5 10(3) . . . . ?
O10 Dy1 O6 C5 -114(2) . . . . ?
O2 Dy1 O6 C5 92(2) . . . . ?
N2 Dy1 O6 C5 170(2) . . . . ?
O9 Dy1 O6 C5 -119(2) . . . . ?
N1 Dy1 O6 C5 140(2) . . . . ?
O1 Dy1 O6 C5 40(2) . . . . ?
C19 Dy1 O6 C5 -118(2) . . . . ?
C4 Dy1 O6 C5 68(2) . . . . ?
Dy2 Dy1 O6 C5 4(2) . . . . ?
O8 Dy2 O11 C18 -7.5(16) . . . . ?
O1 Dy2 O11 C18 72.2(14) . . . . ?
O5 Dy2 O11 C18 144.6(14) . . . . ?
O12 Dy2 O11 C18 2.1(13) . . . . ?
O4 Dy2 O11 C18 -122.7(14) . . . . ?
N3 Dy2 O11 C18 -72.3(14) . . . . ?
O3 Dy2 O11 C18 139.1(15) . . . . ?
N4 Dy2 O11 C18 -139.4(15) . . . . ?
C6 Dy2 O11 C18 -155.1(16) . . . . ?
Dy1 Dy2 O11 C18 90.8(14) . . . . ?
O6 Dy1 O10 C19 -8.9(17) . . . . ?
O3 Dy1 O10 C19 -79.7(15) . . . . ?
O7 Dy1 O10 C19 -153.8(15) . . . . ?
O2 Dy1 O10 C19 125.1(15) . . . . ?
N2 Dy1 O10 C19 65.0(15) . . . . ?
O9 Dy1 O10 C19 -2.7(14) . . . . ?
N1 Dy1 O10 C19 128.3(16) . . . . ?
O1 Dy1 O10 C19 -134.4(15) . . . . ?
C4 Dy1 O10 C19 167.3(17) . . . . ?
Dy2 Dy1 O10 C19 -99.5(14) . . . . ?
C17 N2 C1 C10 3(4) . . . . ?
Dy1 N2 C1 C10 -178(2) . . . . ?
C17 N2 C1 C9 177(2) . . . . ?
Dy1 N2 C1 C9 -4(4) . . . . ?
C7 N3 C2 C24 6(4) . . . . ?
Dy2 N3 C2 C24 179.4(18) . . . . ?
C7 N3 C2 C22 176(2) . . . . ?
Dy2 N3 C2 C22 -11(3) . . . . ?
Dy1 O2 C4 O1 2(3) . . . . ?
Dy1 O2 C4 C15 -178(2) . . . . ?
Dy2 O1 C4 O2 155(5) . . . . ?
Dy1 O1 C4 O2 -2(3) . . . . ?
Dy2 O1 C4 C15 -25(8) . . . . ?
Dy1 O1 C4 C15 178(2) . . . . ?
Dy2 O1 C4 Dy1 157(7) . . . . ?
O6 Dy1 C4 O2 98.6(18) . . . . ?
O3 Dy1 C4 O2 170.5(17) . . . . ?
O7 Dy1 C4 O2 -117.2(18) . . . . ?
O10 Dy1 C4 O2 -78(2) . . . . ?
N2 Dy1 C4 O2 21.3(19) . . . . ?
O9 Dy1 C4 O2 86(2) . . . . ?
N1 Dy1 C4 O2 -41.7(18) . . . . ?
O1 Dy1 C4 O2 178(3) . . . . ?
C19 Dy1 C4 O2 29(9) . . . . ?
Dy2 Dy1 C4 O2 174(2) . . . . ?
O6 Dy1 C4 O1 -79.1(15) . . . . ?
O3 Dy1 C4 O1 -7.3(14) . . . . ?
O7 Dy1 C4 O1 65.1(15) . . . . ?
O10 Dy1 C4 O1 103.9(19) . . . . ?
O2 Dy1 C4 O1 -178(3) . . . . ?
N2 Dy1 C4 O1 -156.4(15) . . . . ?
O9 Dy1 C4 O1 -92.2(18) . . . . ?
N1 Dy1 C4 O1 140.6(15) . . . . ?
C19 Dy1 C4 O1 -149(8) . . . . ?
Dy2 Dy1 C4 O1 -3.8(12) . . . . ?
O6 Dy1 C4 C15 -156(59) . . . . ?
O3 Dy1 C4 C15 -85(59) . . . . ?
O7 Dy1 C4 C15 -12(59) . . . . ?
O10 Dy1 C4 C15 27(60) . . . . ?
O2 Dy1 C4 C15 105(60) . . . . ?
N2 Dy1 C4 C15 126(59) . . . . ?
O9 Dy1 C4 C15 -169(59) . . . . ?
N1 Dy1 C4 C15 63(59) . . . . ?
O1 Dy1 C4 C15 -77(59) . . . . ?
C19 Dy1 C4 C15 134(57) . . . . ?
Dy2 Dy1 C4 C15 -81(59) . . . . ?
Dy1 O6 C5 O5 -2(4) . . . . ?
Dy1 O6 C5 C20 174.7(16) . . . . ?
Dy2 O5 C5 O6 -4(4) . . . . ?
Dy2 O5 C5 C20 179.1(16) . . . . ?
Dy2 O4 C6 O3 -4(3) . . . . ?
Dy2 O4 C6 C16 171(2) . . . . ?
Dy1 O3 C6 O4 -152(3) . . . . ?
Dy2 O3 C6 O4 4(3) . . . . ?
Dy1 O3 C6 C16 33(6) . . . . ?
Dy2 O3 C6 C16 -171(2) . . . . ?
Dy1 O3 C6 Dy2 -156(4) . . . . ?
O8 Dy2 C6 O4 -94.7(17) . . . . ?
O1 Dy2 C6 O4 -168.6(17) . . . . ?
O5 Dy2 C6 O4 120.6(17) . . . . ?
O12 Dy2 C6 O4 -83(2) . . . . ?
O11 Dy2 C6 O4 59(2) . . . . ?
N3 Dy2 C6 O4 -19.0(18) . . . . ?
O3 Dy2 C6 O4 -176(3) . . . . ?
N4 Dy2 C6 O4 44.5(17) . . . . ?
C18 Dy2 C6 O4 -25(5) . . . . ?
Dy1 Dy2 C6 O4 -170.1(19) . . . . ?
O8 Dy2 C6 O3 81.4(15) . . . . ?
O1 Dy2 C6 O3 7.5(14) . . . . ?
O5 Dy2 C6 O3 -63.2(15) . . . . ?
O12 Dy2 C6 O3 93.5(18) . . . . ?
O11 Dy2 C6 O3 -124.4(15) . . . . ?
O4 Dy2 C6 O3 176(3) . . . . ?
N3 Dy2 C6 O3 157.2(15) . . . . ?
N4 Dy2 C6 O3 -139.3(16) . . . . ?
C18 Dy2 C6 O3 151(4) . . . . ?
Dy1 Dy2 C6 O3 6.1(12) . . . . ?
O8 Dy2 C6 C16 174(13) . . . . ?
O1 Dy2 C6 C16 100(13) . . . . ?
O5 Dy2 C6 C16 30(13) . . . . ?
O12 Dy2 C6 C16 -174(12) . . . . ?
O11 Dy2 C6 C16 -32(13) . . . . ?
O4 Dy2 C6 C16 -91(13) . . . . ?
N3 Dy2 C6 C16 -110(13) . . . . ?
O3 Dy2 C6 C16 93(13) . . . . ?
N4 Dy2 C6 C16 -47(13) . . . . ?
C18 Dy2 C6 C16 -116(12) . . . . ?
Dy1 Dy2 C6 C16 99(13) . . . . ?
C2 N3 C7 C21 -5(4) . . . . ?
Dy2 N3 C7 C21 -178(2) . . . . ?
C33 N1 C9 C27 -1(4) . . . . ?
Dy1 N1 C9 C27 -178.4(19) . . . . ?
C33 N1 C9 C1 174(2) . . . . ?
Dy1 N1 C9 C1 -3(3) . . . . ?
N2 C1 C9 N1 5(4) . . . . ?
C10 C1 C9 N1 179(2) . . . . ?
N2 C1 C9 C27 179(3) . . . . ?
C10 C1 C9 C27 -6(4) . . . . ?
C14 C3 C10 C36 180(3) . . . . ?
C14 C3 C10 C1 -3(4) . . . . ?
N2 C1 C10 C3 -2(5) . . . . ?
C9 C1 C10 C3 -176(3) . . . . ?
N2 C1 C10 C36 176(3) . . . . ?
C9 C1 C10 C36 1(4) . . . . ?
Dy1 O7 C12 O8 20(4) . . . . ?
Dy1 O7 C12 C23 -161.1(18) . . . . ?
Dy2 O8 C12 O7 -2(4) . . . . ?
Dy2 O8 C12 C23 178.9(16) . . . . ?
C85 C8 C13 C83 6(4) . . . . ?
C16 C8 C13 C83 -179(2) . . . . ?
C10 C3 C14 C17 6(4) . . . . ?
O2 C4 C15 C30 -77(4) . . . . ?
O1 C4 C15 C30 103(3) . . . . ?
Dy1 C4 C15 C30 179(100) . . . . ?
O2 C4 C15 C28 44(4) . . . . ?
O1 C4 C15 C28 -136(2) . . . . ?
Dy1 C4 C15 C28 -60(60) . . . . ?
O4 C6 C16 C42 55(4) . . . . ?
O3 C6 C16 C42 -130(3) . . . . ?
Dy2 C6 C16 C42 141(12) . . . . ?
O4 C6 C16 C8 -71(3) . . . . ?
O3 C6 C16 C8 104(3) . . . . ?
Dy2 C6 C16 C8 15(14) . . . . ?
C13 C8 C16 C42 -5(4) . . . . ?
C85 C8 C16 C42 171(3) . . . . ?
C13 C8 C16 C6 118(3) . . . . ?
C85 C8 C16 C6 -67(3) . . . . ?
C3 C14 C17 N2 -5(4) . . . . ?
C1 N2 C17 C14 1(4) . . . . ?
Dy1 N2 C17 C14 -178.5(19) . . . . ?
Dy2 O12 C18 O11 4(2) . . . . ?
Dy2 O12 C18 C60 -169(2) . . . . ?
Dy2 O11 C18 O12 -4(2) . . . . ?
Dy2 O11 C18 C60 169(2) . . . . ?
O8 Dy2 C18 O12 -9.7(16) . . . . ?
O1 Dy2 C18 O12 67.5(15) . . . . ?
O5 Dy2 C18 O12 139.0(14) . . . . ?
O11 Dy2 C18 O12 176(2) . . . . ?
O4 Dy2 C18 O12 -95.1(18) . . . . ?
N3 Dy2 C18 O12 -83.2(15) . . . . ?
O3 Dy2 C18 O12 58(3) . . . . ?
N4 Dy2 C18 O12 -145.5(15) . . . . ?
C6 Dy2 C18 O12 -77(5) . . . . ?
Dy1 Dy2 C18 O12 63.7(16) . . . . ?
O8 Dy2 C18 O11 174.0(13) . . . . ?
O1 Dy2 C18 O11 -108.7(14) . . . . ?
O5 Dy2 C18 O11 -37.3(14) . . . . ?
O12 Dy2 C18 O11 -176(2) . . . . ?
O4 Dy2 C18 O11 88.7(18) . . . . ?
N3 Dy2 C18 O11 100.6(14) . . . . ?
O3 Dy2 C18 O11 -119(2) . . . . ?
N4 Dy2 C18 O11 38.2(14) . . . . ?
C6 Dy2 C18 O11 107(4) . . . . ?
Dy1 Dy2 C18 O11 -112.5(12) . . . . ?
O8 Dy2 C18 C60 77(13) . . . . ?
O1 Dy2 C18 C60 154(13) . . . . ?
O5 Dy2 C18 C60 -134(13) . . . . ?
O12 Dy2 C18 C60 87(13) . . . . ?
O11 Dy2 C18 C60 -97(13) . . . . ?
O4 Dy2 C18 C60 -8(14) . . . . ?
N3 Dy2 C18 C60 4(13) . . . . ?
O3 Dy2 C18 C60 144(12) . . . . ?
N4 Dy2 C18 C60 -59(13) . . . . ?
C6 Dy2 C18 C60 10(16) . . . . ?
Dy1 Dy2 C18 C60 151(13) . . . . ?
Dy1 O10 C19 O9 5(3) . . . . ?
Dy1 O10 C19 C32 178(2) . . . . ?
Dy1 O9 C19 O10 -5(3) . . . . ?
Dy1 O9 C19 C32 -178(2) . . . . ?
O6 Dy1 C19 O10 172.9(14) . . . . ?
O3 Dy1 C19 O10 99.3(15) . . . . ?
O7 Dy1 C19 O10 26.7(15) . . . . ?
O2 Dy1 C19 O10 -95(2) . . . . ?
N2 Dy1 C19 O10 -111.0(15) . . . . ?
O9 Dy1 C19 O10 175(2) . . . . ?
N1 Dy1 C19 O10 -48.1(14) . . . . ?
O1 Dy1 C19 O10 100(2) . . . . ?
C4 Dy1 C19 O10 -119(8) . . . . ?
Dy2 Dy1 C19 O10 98.3(14) . . . . ?
O6 Dy1 C19 O9 -2.3(15) . . . . ?
O3 Dy1 C19 O9 -75.9(14) . . . . ?
O7 Dy1 C19 O9 -148.5(14) . . . . ?
O10 Dy1 C19 O9 -175(2) . . . . ?
O2 Dy1 C19 O9 90(2) . . . . ?
N2 Dy1 C19 O9 73.8(15) . . . . ?
N1 Dy1 C19 O9 136.7(15) . . . . ?
O1 Dy1 C19 O9 -75(3) . . . . ?
C4 Dy1 C19 O9 66(8) . . . . ?
Dy2 Dy1 C19 O9 -76.9(15) . . . . ?
O6 Dy1 C19 C32 146(30) . . . . ?
O3 Dy1 C19 C32 72(30) . . . . ?
O7 Dy1 C19 C32 0(30) . . . . ?
O10 Dy1 C19 C32 -27(29) . . . . ?
O2 Dy1 C19 C32 -122(30) . . . . ?
N2 Dy1 C19 C32 -138(30) . . . . ?
O9 Dy1 C19 C32 148(31) . . . . ?
N1 Dy1 C19 C32 -75(30) . . . . ?
O1 Dy1 C19 C32 73(31) . . . . ?
C4 Dy1 C19 C32 -146(27) . . . . ?
Dy2 Dy1 C19 C32 71(30) . . . . ?
O6 C5 C20 C29 29(3) . . . . ?
O5 C5 C20 C29 -153(2) . . . . ?
O6 C5 C20 C44 165(2) . . . . ?
O5 C5 C20 C44 -17(3) . . . . ?
C24 C11 C21 C7 6(4) . . . . ?
N3 C7 C21 C11 -1(4) . . . . ?
C39 N4 C22 C2 180(3) . . . . ?
Dy2 N4 C22 C2 2(3) . . . . ?
C39 N4 C22 C37 1(4) . . . . ?
Dy2 N4 C22 C37 -177(2) . . . . ?
C24 C2 C22 N4 176(2) . . . . ?
N3 C2 C22 N4 6(4) . . . . ?
C24 C2 C22 C37 -6(4) . . . . ?
N3 C2 C22 C37 -175(3) . . . . ?
O7 C12 C23 C67 -136(3) . . . . ?
O8 C12 C23 C67 43(4) . . . . ?
O7 C12 C23 C69 101(3) . . . . ?
O8 C12 C23 C69 -81(3) . . . . ?
N3 C2 C24 C11 -1(4) . . . . ?
C22 C2 C24 C11 -170(3) . . . . ?
N3 C2 C24 C48 172(3) . . . . ?
C22 C2 C24 C48 3(4) . . . . ?
C21 C11 C24 C2 -5(4) . . . . ?
C21 C11 C24 C48 -178(3) . . . . ?
C34 C25 C27 C9 -8(4) . . . . ?
C34 C25 C27 C35 177(3) . . . . ?
N1 C9 C27 C25 3(4) . . . . ?
C1 C9 C27 C25 -171(3) . . . . ?
N1 C9 C27 C35 179(2) . . . . ?
C1 C9 C27 C35 4(4) . . . . ?
C4 C15 C28 C87 63(3) . . . . ?
C30 C15 C28 C87 -175(2) . . . . ?
C44 C20 C29 C50 -76(3) . . . . ?
C5 C20 C29 C50 62(3) . . . . ?
C44 C20 C29 C41 100(3) . . . . ?
C5 C20 C29 C41 -122(3) . . . . ?
C4 C15 C30 C56 90(3) . . . . ?
C28 C15 C30 C56 -30(3) . . . . ?
C4 C15 C30 C40 -87(3) . . . . ?
C28 C15 C30 C40 153(2) . . . . ?
O10 C19 C32 C82 -155(3) . . . . ?
O9 C19 C32 C82 18(4) . . . . ?
Dy1 C19 C32 C82 -129(29) . . . . ?
O10 C19 C32 C46 85(3) . . . . ?
O9 C19 C32 C46 -102(3) . . . . ?
Dy1 C19 C32 C46 111(30) . . . . ?
C9 N1 C33 C34 3(4) . . . . ?
Dy1 N1 C33 C34 -179.3(18) . . . . ?
C27 C25 C34 C33 11(4) . . . . ?
N1 C33 C34 C25 -8(4) . . . . ?
C25 C27 C35 C36 177(3) . . . . ?
C9 C27 C35 C36 2(5) . . . . ?
C27 C35 C36 C10 -6(5) . . . . ?
C3 C10 C36 C35 -178(3) . . . . ?
C1 C10 C36 C35 5(5) . . . . ?
N4 C22 C37 C47 -177(3) . . . . ?
C2 C22 C37 C47 4(5) . . . . ?
N4 C22 C37 C26 -3(4) . . . . ?
C2 C22 C37 C26 178(3) . . . . ?
C45 C26 C37 C47 175(4) . . . . ?
C45 C26 C37 C22 1(5) . . . . ?
C22 N4 C39 C45 3(5) . . . . ?
Dy2 N4 C39 C45 -179(3) . . . . ?
C56 C30 C40 C57 3(4) . . . . ?
C15 C30 C40 C57 -180(2) . . . . ?
C50 C29 C41 C52 -1(4) . . . . ?
C20 C29 C41 C52 -176(3) . . . . ?
C6 C16 C42 C86 169(3) . . . . ?
C8 C16 C42 C86 -73(4) . . . . ?
C29 C20 C44 C53 -71(3) . . . . ?
C5 C20 C44 C53 153(2) . . . . ?
C37 C26 C45 C39 3(6) . . . . ?
N4 C39 C45 C26 -5(5) . . . . ?
C89 C38 C46 C66 2(5) . . . . ?
C89 C38 C46 C32 177(3) . . . . ?
C82 C32 C46 C66 105(3) . . . . ?
C19 C32 C46 C66 -134(3) . . . . ?
C82 C32 C46 C38 -70(4) . . . . ?
C19 C32 C46 C38 51(4) . . . . ?
C2 C24 C48 C47 1(5) . . . . ?
C11 C24 C48 C47 174(4) . . . . ?
C24 C48 C47 C37 -3(7) . . . . ?
C22 C37 C47 C48 0(7) . . . . ?
C26 C37 C47 C48 -174(4) . . . . ?
C41 C29 C50 C90 1(4) . . . . ?
C20 C29 C50 C90 178(3) . . . . ?
C29 C41 C52 C51 3(4) . . . . ?
C90 C51 C52 C41 -6(4) . . . . ?
C40 C30 C56 C55 -2(4) . . . . ?
C15 C30 C56 C55 -179(3) . . . . ?
C30 C40 C57 C54 0(4) . . . . ?
C55 C54 C57 C40 -4(6) . . . . ?
C30 C56 C55 C54 -2(5) . . . . ?
C57 C54 C55 C56 5(6) . . . . ?
O12 C18 C60 C59 -132(3) . . . . ?
O11 C18 C60 C59 55(4) . . . . ?
Dy2 C18 C60 C59 146(12) . . . . ?
O12 C18 C60 C71 104(3) . . . . ?
O11 C18 C60 C71 -69(4) . . . . ?
Dy2 C18 C60 C71 22(15) . . . . ?
C18 C60 C59 C58 173(3) . . . . ?
C71 C60 C59 C58 -65(3) . . . . ?
C38 C46 C66 C91 0(4) . . . . ?
C32 C46 C66 C91 -176(3) . . . . ?
C67 C23 C69 C68 -40(3) . . . . ?
C12 C23 C69 C68 87(3) . . . . ?
C67 C23 C69 C70 143(2) . . . . ?
C12 C23 C69 C70 -90(3) . . . . ?
C68 C69 C70 C79 9(4) . . . . ?
C23 C69 C70 C79 -174(3) . . . . ?
C12 C23 C67 C80 65(3) . . . . ?
C69 C23 C67 C80 -175(2) . . . . ?
C70 C69 C68 C77 -6(4) . . . . ?
C23 C69 C68 C77 177(3) . . . . ?
C75 C76 C71 C72 0(4) . . . . ?
C75 C76 C71 C60 178(3) . . . . ?
C59 C60 C71 C72 -41(4) . . . . ?
C18 C60 C71 C72 82(4) . . . . ?
C59 C60 C71 C76 142(3) . . . . ?
C18 C60 C71 C76 -95(3) . . . . ?
C76 C71 C72 C73 -4(5) . . . . ?
C60 C71 C72 C73 178(3) . . . . ?
C71 C76 C75 C74 9(6) . . . . ?
C76 C75 C74 C73 -13(8) . . . . ?
C75 C74 C73 C72 7(7) . . . . ?
C71 C72 C73 C74 1(6) . . . . ?
C69 C68 C77 C78 3(5) . . . . ?
C69 C70 C79 C78 -11(6) . . . . ?
C70 C79 C78 C77 8(6) . . . . ?
C68 C77 C78 C79 -4(6) . . . . ?
C46 C32 C82 C81 -74(4) . . . . ?
C19 C32 C82 C81 168(3) . . . . ?
C13 C8 C85 C92 -11(4) . . . . ?
C16 C8 C85 C92 174(3) . . . . ?
C8 C13 C83 C84 1(4) . . . . ?
C13 C83 C84 C92 -3(5) . . . . ?
C91 C88 C89 C38 -11(10) . . . . ?
C46 C38 C89 C88 4(8) . . . . ?
C52 C51 C90 C50 8(4) . . . . ?
C29 C50 C90 C51 -5(5) . . . . ?
C89 C88 C91 C66 13(10) . . . . ?
C46 C66 C91 C88 -7(6) . . . . ?
C8 C85 C92 C84 8(5) . . . . ?
C83 C84 C92 C85 -2(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.766
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.766
_refine_diff_density_max         4.872
_refine_diff_density_min         -3.362
_refine_diff_density_rms         0.247
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10
_database_code_depnum_ccdc_archive 'CCDC 1413806'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;
_audit_creation_date             2015-09-21
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.08.17 svn.r3210 for OlexSys, GUI svn.r5083)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C84 H82 Ho2 N4 O12'
_chemical_formula_sum            'C84 H82 Ho2 N4 O12'
_chemical_formula_weight         1669.39
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.819(3)
_cell_length_b                   22.916(4)
_cell_length_c                   13.425(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.174(4)
_cell_angle_gamma                90
_cell_volume                     3725.0(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      27.260
_cell_measurement_theta_min      3.114
_shelx_estimated_absorpt_T_max   0.696
_shelx_estimated_absorpt_T_min   0.646
_exptl_absorpt_coefficient_mu    2.174
_exptl_absorpt_correction_T_max  0.6957
_exptl_absorpt_correction_T_min  0.6463
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            48849
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_min         3.099
_diffrn_ambient_temperature      301.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                12355
_reflns_number_total             16991
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.356
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 
;
 Flack x determined using 4625 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         16991
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0136P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0551
_refine_special_details          ?
_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) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14), C64(H64), C34(H34), C44(H44), C54(H54), C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C71(H71A,H71B), C61(H61A,H61B), C51(H51A,H51B), C31(H31A,
 H31B), C41(H41A,H41B)
2.c Aromatic/amide H refined with riding coordinates:
 C80(H80), C82(H82), C81(H81), C3(H3), C1(H1), C73(H73), C5(H5), C6(H6),
 C75(H75), C78(H78), C77(H77), C36(H36), C74(H74), C20(H20), C70(H70), C66(H66),
  C16(H16), C46(H46), C56(H56), C37(H37), C40(H40), C67(H67), C50(H50),
 C58(H58), C10(H10), C19(H19), C60(H60), C38(H38), C59(H59), C57(H57), C39(H39),
  C68(H68), C8(H8), C9(H9), C18(H18), C47(H47), C69(H69), C17(H17), C2(H2),
 C49(H49), C30(H30), C48(H48), C29(H29), C27(H27), C26(H26), C28(H28)
2.d Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C72(H72A,H72B,H72C), C52(H52A,H52B,H52C), C42(H42A,H42B,
 H42C), C22(H22A,H22B,H22C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.42629(3) 0.52747(2) 0.60352(3) 0.02498(12) Uani 1 1 d . . . . .
Ho2 Ho 0.56020(3) 0.47265(2) 0.89243(3) 0.02604(12) Uani 1 1 d . . . . .
O2 O 0.3990(4) 0.5271(4) 0.7653(4) 0.0280(14) Uani 1 1 d . . . . .
O6 O 0.5542(5) 0.5918(3) 0.7059(5) 0.0350(18) Uani 1 1 d . . . . .
O7 O 0.5887(4) 0.4695(4) 0.7324(4) 0.0343(15) Uani 1 1 d . . . . .
O1 O 0.4196(4) 0.5338(3) 0.9328(4) 0.0407(17) Uani 1 1 d . . . . .
O8 O 0.5693(4) 0.4716(4) 0.5651(4) 0.0378(15) Uani 1 1 d . . . . .
O12 O 0.7635(4) 0.4667(4) 0.9478(4) 0.0413(16) Uani 1 1 d . . . . .
O4 O 0.2225(4) 0.5368(4) 0.5483(4) 0.0414(18) Uani 1 1 d . . . . .
O5 O 0.6178(4) 0.5668(3) 0.8763(4) 0.0326(17) Uani 1 1 d . . . . .
O10 O 0.3704(4) 0.4337(3) 0.6203(5) 0.0341(17) Uani 1 1 d . . . . .
O11 O 0.6730(5) 0.3886(3) 0.9660(5) 0.0392(16) Uani 1 1 d . . . . .
O3 O 0.3213(5) 0.6151(3) 0.5582(5) 0.049(2) Uani 1 1 d . . . . .
N1 N 0.6410(6) 0.5008(3) 1.0839(6) 0.040(2) Uani 1 1 d . . . . .
C83 C 0.3677(6) 0.5293(5) 0.3353(6) 0.033(2) Uani 1 1 d . . . . .
N4 N 0.3414(5) 0.4996(3) 0.4130(5) 0.034(2) Uani 1 1 d . . . . .
N3 N 0.4968(5) 0.5842(3) 0.4725(5) 0.0326(18) Uani 1 1 d . . . . .
C12 C 0.6044(7) 0.4742(6) 1.1563(6) 0.045(3) Uani 1 1 d . . . . .
N2 N 0.4733(6) 0.4218(4) 1.0175(6) 0.043(2) Uani 1 1 d . . . . .
C13 C 0.3631(7) 0.5430(4) 0.8389(7) 0.031(3) Uani 1 1 d . . . . .
C53 C 0.6215(6) 0.4552(4) 0.6568(7) 0.028(3) Uani 1 1 d . . . . .
C63 C 0.3776(6) 0.3974(4) 0.6935(7) 0.027(2) Uani 1 1 d . . . . .
C14 C 0.2509(6) 0.5711(4) 0.8108(7) 0.039(2) Uani 1 1 d . . . . .
H14 H 0.2275 0.5800 0.7353 0.047 Uiso 1 1 calc R . . . .
C43 C 0.7618(7) 0.4160(5) 0.9839(7) 0.034(2) Uani 1 1 d . . . . .
C80 C 0.2411(6) 0.4724(5) 0.2007(6) 0.046(2) Uani 1 1 d . . . . .
H80 H 0.2060 0.4634 0.1300 0.056 Uiso 1 1 calc R . . . .
C82 C 0.2680(7) 0.4576(4) 0.3838(7) 0.039(3) Uani 1 1 d . . . . .
H82 H 0.2501 0.4371 0.4357 0.047 Uiso 1 1 calc R . . . .
C79 C 0.3184(7) 0.5158(5) 0.2285(6) 0.040(2) Uani 1 1 d . . . . .
C84 C 0.4504(6) 0.5741(4) 0.3671(6) 0.030(2) Uani 1 1 d . . . . .
C11 C 0.5181(8) 0.4327(5) 1.1217(8) 0.046(3) Uani 1 1 d . . . . .
C81 C 0.2157(7) 0.4422(4) 0.2787(7) 0.049(3) Uani 1 1 d . . . . .
H81 H 0.1644 0.4120 0.2614 0.059 Uiso 1 1 calc R . . . .
C3 C 0.7312(10) 0.5326(8) 1.2931(9) 0.091(5) Uani 1 1 d . . . . .
H3 H 0.7634 0.5429 1.3636 0.109 Uiso 1 1 calc R . . . .
C1 C 0.7176(7) 0.5412(5) 1.1160(8) 0.057(4) Uani 1 1 d . . . . .
H1 H 0.7423 0.5588 1.0655 0.068 Uiso 1 1 calc R . . . .
C73 C 0.5738(7) 0.6248(4) 0.4998(7) 0.042(2) Uani 1 1 d . . . . .
H73 H 0.6044 0.6340 0.5710 0.051 Uiso 1 1 calc R . . . .
C4 C 0.6485(9) 0.4891(6) 1.2662(8) 0.065(4) Uani 1 1 d . . . . .
C76 C 0.4838(7) 0.6025(4) 0.2899(7) 0.040(2) Uani 1 1 d . . . . .
C21 C 0.2551(8) 0.6283(4) 0.8678(7) 0.064(3) Uani 1 1 d . . . . .
H21A H 0.2646 0.6202 0.9412 0.077 Uiso 1 1 calc R . . . .
H21B H 0.3194 0.6500 0.8658 0.077 Uiso 1 1 calc R . . . .
C64 C 0.3025(6) 0.3440(4) 0.6644(6) 0.032(2) Uani 1 1 d . . . . .
H64 H 0.2308 0.3566 0.6680 0.039 Uiso 1 1 calc R . . . .
C5 C 0.6045(10) 0.4585(7) 1.3370(9) 0.090(6) Uani 1 1 d . . . . .
H5 H 0.6333 0.4665 1.4087 0.108 Uiso 1 1 calc R . . . .
C34 C 0.6516(6) 0.6633(4) 0.8293(7) 0.039(2) Uani 1 1 d . . . . .
H34 H 0.6526 0.6814 0.7635 0.047 Uiso 1 1 calc R . . . .
O9 O 0.4363(5) 0.4041(3) 0.7880(5) 0.0360(18) Uani 1 1 d . . . . .
C45 C 0.8801(6) 0.3892(5) 1.1648(7) 0.046(3) Uani 1 1 d . . . . .
C6 C 0.5277(11) 0.4209(8) 1.3053(11) 0.093(6) Uani 1 1 d . . . . .
H6 H 0.5028 0.4028 1.3553 0.112 Uiso 1 1 calc R . . . .
C75 C 0.5660(8) 0.6431(4) 0.3254(8) 0.051(3) Uani 1 1 d . . . . .
H75 H 0.5900 0.6631 0.2765 0.062 Uiso 1 1 calc R . . . .
C78 C 0.3556(7) 0.5455(5) 0.1533(7) 0.053(3) Uani 1 1 d . . . . .
H78 H 0.3256 0.5357 0.0824 0.063 Uiso 1 1 calc R . . . .
C77 C 0.4325(8) 0.5870(5) 0.1821(8) 0.052(3) Uani 1 1 d . . . . .
H77 H 0.4531 0.6063 0.1306 0.063 Uiso 1 1 calc R . . . .
C15 C 0.1727(6) 0.5238(6) 0.8255(6) 0.049(2) Uani 1 1 d . . . . .
C55 C 0.6938(6) 0.3549(4) 0.6517(6) 0.041(2) Uani 1 1 d . . . . .
C44 C 0.8698(6) 0.3883(4) 1.0488(6) 0.040(2) Uani 1 1 d . . . . .
H44 H 0.9288 0.4133 1.0414 0.048 Uiso 1 1 calc R . . . .
C65 C 0.2816(6) 0.3246(3) 0.5514(5) 0.0326(18) Uani 1 1 d . . . . .
C71 C 0.3391(6) 0.2937(3) 0.7418(5) 0.0408(19) Uani 1 1 d . . . . .
H71A H 0.3973 0.2722 0.7264 0.049 Uiso 1 1 calc R . . . .
H71B H 0.3696 0.3092 0.8127 0.049 Uiso 1 1 calc R . . . .
C36 C 0.5752(8) 0.6960(5) 0.9710(7) 0.066(3) Uani 1 1 d . . . . .
H36 H 0.6265 0.6718 1.0180 0.079 Uiso 1 1 calc R . . . .
C74 C 0.6128(7) 0.6551(4) 0.4272(8) 0.049(3) Uani 1 1 d . . . . .
H74 H 0.6693 0.6824 0.4500 0.059 Uiso 1 1 calc R . . . .
C20 C 0.1213(7) 0.5273(6) 0.9013(6) 0.072(3) Uani 1 1 d . . . . .
H20 H 0.1323 0.5603 0.9439 0.087 Uiso 1 1 calc R . . . .
C70 C 0.1761(7) 0.3154(3) 0.4841(6) 0.050(2) Uani 1 1 d . . . . .
H70 H 0.1166 0.3231 0.5072 0.061 Uiso 1 1 calc R . . . .
C33 C 0.6048(6) 0.6012(4) 0.8015(8) 0.031(2) Uani 1 1 d . . . . .
C54 C 0.7252(6) 0.4184(4) 0.6781(7) 0.038(2) Uani 1 1 d . . . . .
H54 H 0.7644 0.4202 0.7542 0.046 Uiso 1 1 calc R . . . .
C66 C 0.3680(7) 0.3120(4) 0.5148(6) 0.043(2) Uani 1 1 d . . . . .
H66 H 0.4403 0.3178 0.5586 0.051 Uiso 1 1 calc R . . . .
C16 C 0.1556(6) 0.4746(4) 0.7642(8) 0.067(2) Uani 1 1 d . . . . .
H16 H 0.1873 0.4721 0.7111 0.081 Uiso 1 1 calc R . . . .
C61 C 0.8017(7) 0.4444(4) 0.6238(7) 0.057(3) Uani 1 1 d . . . . .
H61A H 0.8689 0.4214 0.6423 0.068 Uiso 1 1 calc R . . . .
H61B H 0.7662 0.4416 0.5481 0.068 Uiso 1 1 calc R . . . .
C46 C 0.8363(8) 0.3468(5) 1.2094(7) 0.079(3) Uani 1 1 d . . . . .
H46 H 0.7987 0.3161 1.1675 0.095 Uiso 1 1 calc R . . . .
C56 C 0.6737(6) 0.3189(4) 0.7252(6) 0.052(2) Uani 1 1 d . . . . .
H56 H 0.6764 0.3340 0.7903 0.063 Uiso 1 1 calc R . . . .
C51 C 0.8866(7) 0.3288(4) 1.0086(6) 0.060(3) Uani 1 1 d . . . . .
H51A H 0.8725 0.3313 0.9332 0.072 Uiso 1 1 calc R . . . .
H51B H 0.8328 0.3021 1.0199 0.072 Uiso 1 1 calc R . . . .
C62 C 0.8320(8) 0.5070(5) 0.6520(9) 0.085(4) Uani 1 1 d . . . . .
H62A H 0.7675 0.5310 0.6251 0.127 Uiso 1 1 calc GR . . . .
H62B H 0.8867 0.5191 0.6217 0.127 Uiso 1 1 calc GR . . . .
H62C H 0.8612 0.5108 0.7273 0.127 Uiso 1 1 calc GR . . . .
C24 C 0.1248(6) 0.6282(4) 0.4993(7) 0.044(2) Uani 1 1 d . . . . .
H24 H 0.1409 0.6654 0.5374 0.053 Uiso 1 1 calc R . . . .
C35 C 0.5711(6) 0.6979(3) 0.8672(6) 0.042(2) Uani 1 1 d . . . . .
C25 C 0.0995(7) 0.6415(4) 0.3837(8) 0.060(3) Uani 1 1 d . . . . .
C37 C 0.5045(9) 0.7291(5) 1.0066(8) 0.077(3) Uani 1 1 d . . . . .
H37 H 0.5091 0.7275 1.0771 0.093 Uiso 1 1 calc R . . . .
C31 C 0.0275(6) 0.6005(4) 0.5228(6) 0.060(2) Uani 1 1 d . . . . .
H31A H 0.0035 0.5665 0.4781 0.071 Uiso 1 1 calc R . . . .
H31B H 0.0521 0.5872 0.5955 0.071 Uiso 1 1 calc R . . . .
C40 C 0.4928(7) 0.7315(4) 0.7996(8) 0.070(3) Uani 1 1 d . . . . .
H40 H 0.4865 0.7323 0.7286 0.084 Uiso 1 1 calc R . . . .
C67 C 0.3481(8) 0.2910(4) 0.4138(7) 0.058(2) Uani 1 1 d . . . . .
H67 H 0.4071 0.2827 0.3904 0.070 Uiso 1 1 calc R . . . .
C50 C 0.9354(7) 0.4334(4) 1.2291(9) 0.070(3) Uani 1 1 d . . . . .
H50 H 0.9663 0.4632 1.2010 0.083 Uiso 1 1 calc R . . . .
C58 C 0.6484(8) 0.2372(5) 0.6115(11) 0.087(4) Uani 1 1 d . . . . .
H58 H 0.6358 0.1975 0.5995 0.104 Uiso 1 1 calc R . . . .
C7 C 0.4772(10) 0.4047(6) 1.1958(9) 0.064(4) Uani 1 1 d . . . . .
C10 C 0.3871(8) 0.3868(5) 0.9863(9) 0.056(3) Uani 1 1 d . . . . .
H10 H 0.3540 0.3810 0.9142 0.067 Uiso 1 1 calc R . . . .
C41 C 0.7698(6) 0.6630(4) 0.9043(7) 0.058(2) Uani 1 1 d . . . . .
H41A H 0.7941 0.7030 0.9212 0.069 Uiso 1 1 calc R . . . .
H41B H 0.7719 0.6439 0.9694 0.069 Uiso 1 1 calc R . . . .
C19 C 0.0557(8) 0.4843(6) 0.9149(8) 0.102(4) Uani 1 1 d . . . . .
H19 H 0.0185 0.4886 0.9634 0.122 Uiso 1 1 calc R . . . .
C60 C 0.6889(7) 0.3303(4) 0.5558(7) 0.060(2) Uani 1 1 d . . . . .
H60 H 0.7015 0.3537 0.5044 0.073 Uiso 1 1 calc R . . . .
C72 C 0.2469(7) 0.2525(3) 0.7377(6) 0.072(3) Uani 1 1 d . . . . .
H72A H 0.2201 0.2346 0.6693 0.107 Uiso 1 1 calc GR . . . .
H72B H 0.1880 0.2736 0.7506 0.107 Uiso 1 1 calc GR . . . .
H72C H 0.2735 0.2228 0.7906 0.107 Uiso 1 1 calc GR . . . .
C38 C 0.4283(9) 0.7640(5) 0.9384(11) 0.086(4) Uani 1 1 d . . . . .
H38 H 0.3812 0.7871 0.9615 0.103 Uiso 1 1 calc R . . . .
C23 C 0.2296(7) 0.5906(5) 0.5381(7) 0.034(2) Uani 1 1 d . . . . .
C59 C 0.6658(8) 0.2719(5) 0.5352(9) 0.081(3) Uani 1 1 d . . . . .
H59 H 0.6621 0.2562 0.4702 0.097 Uiso 1 1 calc R . . . .
C57 C 0.6496(8) 0.2607(5) 0.7035(9) 0.078(3) Uani 1 1 d . . . . .
H57 H 0.6340 0.2373 0.7534 0.094 Uiso 1 1 calc R . . . .
C52 C 1.0021(7) 0.3036(4) 1.0609(7) 0.091(4) Uani 1 1 d . . . . .
H52A H 1.0072 0.2662 1.0309 0.137 Uiso 1 1 calc GR . . . .
H52B H 1.0157 0.2995 1.1353 0.137 Uiso 1 1 calc GR . . . .
H52C H 1.0560 0.3295 1.0494 0.137 Uiso 1 1 calc GR . . . .
C39 C 0.4228(9) 0.7642(5) 0.8348(11) 0.097(4) Uani 1 1 d . . . . .
H39 H 0.3700 0.7873 0.7871 0.117 Uiso 1 1 calc R . . . .
C68 C 0.2441(9) 0.2823(4) 0.3489(7) 0.071(3) Uani 1 1 d . . . . .
H68 H 0.2319 0.2679 0.2813 0.085 Uiso 1 1 calc R . . . .
C42 C 0.8486(7) 0.6325(4) 0.8593(8) 0.097(4) Uani 1 1 d . . . . .
H42A H 0.8355 0.6454 0.7882 0.146 Uiso 1 1 calc GR . . . .
H42B H 0.8374 0.5911 0.8598 0.146 Uiso 1 1 calc GR . . . .
H42C H 0.9232 0.6416 0.9013 0.146 Uiso 1 1 calc GR . . . .
C8 C 0.3887(12) 0.3674(6) 1.1596(11) 0.087(5) Uani 1 1 d . . . . .
H8 H 0.3607 0.3486 1.2069 0.105 Uiso 1 1 calc R . . . .
C9 C 0.3424(9) 0.3582(5) 1.0539(10) 0.079(4) Uani 1 1 d . . . . .
H9 H 0.2823 0.3333 1.0277 0.095 Uiso 1 1 calc R . . . .
C18 C 0.0441(9) 0.4338(6) 0.8566(10) 0.103(5) Uani 1 1 d . . . . .
H18 H 0.0032 0.4030 0.8696 0.124 Uiso 1 1 calc R . . . .
C47 C 0.8457(9) 0.3476(7) 1.3170(10) 0.115(5) Uani 1 1 d . . . . .
H47 H 0.8140 0.3182 1.3454 0.138 Uiso 1 1 calc R . . . .
C69 C 0.1566(8) 0.2946(4) 0.3820(6) 0.071(3) Uani 1 1 d . . . . .
H69 H 0.0847 0.2891 0.3369 0.085 Uiso 1 1 calc R . . . .
C22 C 0.1548(8) 0.6660(4) 0.8235(8) 0.107(4) Uani 1 1 d . . . . .
H22A H 0.1506 0.6792 0.7544 0.160 Uiso 1 1 calc GR . . . .
H22B H 0.1598 0.6991 0.8687 0.160 Uiso 1 1 calc GR . . . .
H22C H 0.0898 0.6439 0.8190 0.160 Uiso 1 1 calc GR . . . .
C17 C 0.0923(7) 0.4285(5) 0.7792(10) 0.099(4) Uani 1 1 d . . . . .
H17 H 0.0827 0.3949 0.7383 0.119 Uiso 1 1 calc R . . . .
C2 C 0.7648(9) 0.5595(6) 1.2206(9) 0.081(5) Uani 1 1 d . . . . .
H2 H 0.8172 0.5892 1.2390 0.097 Uiso 1 1 calc R . . . .
C49 C 0.9465(10) 0.4345(6) 1.3368(9) 0.095(4) Uani 1 1 d . . . . .
H49 H 0.9847 0.4649 1.3794 0.114 Uiso 1 1 calc R . . . .
C30 C 0.0748(8) 0.6976(5) 0.3439(9) 0.095(4) Uani 1 1 d . . . . .
H30 H 0.0763 0.7280 0.3903 0.114 Uiso 1 1 calc R . . . .
C48 C 0.9017(10) 0.3916(7) 1.3780(9) 0.098(4) Uani 1 1 d . . . . .
H48 H 0.9094 0.3923 1.4493 0.117 Uiso 1 1 calc R . . . .
C32 C -0.0702(7) 0.6410(4) 0.5061(8) 0.087(3) Uani 1 1 d . . . . .
H32A H -0.1026 0.6494 0.4323 0.130 Uiso 1 1 calc GR . . . .
H32B H -0.0458 0.6766 0.5442 0.130 Uiso 1 1 calc GR . . . .
H32C H -0.1240 0.6226 0.5312 0.130 Uiso 1 1 calc GR . . . .
C29 C 0.0481(12) 0.7099(7) 0.2378(12) 0.134(6) Uani 1 1 d . . . . .
H29 H 0.0319 0.7477 0.2124 0.161 Uiso 1 1 calc R . . . .
C27 C 0.0656(11) 0.6082(8) 0.2034(11) 0.138(6) Uani 1 1 d . . . . .
H27 H 0.0614 0.5777 0.1565 0.166 Uiso 1 1 calc R . . . .
C26 C 0.0921(9) 0.5990(7) 0.3105(10) 0.089(4) Uani 1 1 d . . . . .
H26 H 0.1059 0.5608 0.3347 0.107 Uiso 1 1 calc R . . . .
C28 C 0.0464(14) 0.6639(9) 0.1706(13) 0.153(8) Uani 1 1 d . . . . .
H28 H 0.0313 0.6718 0.0993 0.183 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O2 2.310(5) . ?
Ho1 O6 2.295(6) . ?
Ho1 O7 2.594(6) . ?
Ho1 O8 2.426(6) . ?
Ho1 O4 2.480(5) . ?
Ho1 O10 2.301(6) . ?
Ho1 O3 2.383(6) . ?
Ho1 N4 2.511(7) . ?
Ho1 N3 2.577(7) . ?
Ho2 O2 2.535(6) . ?
Ho2 O7 2.296(6) . ?
Ho2 O1 2.479(6) . ?
Ho2 O12 2.468(5) . ?
Ho2 O5 2.314(6) . ?
Ho2 O11 2.416(6) . ?
Ho2 N1 2.520(7) . ?
Ho2 N2 2.578(7) . ?
Ho2 O9 2.343(6) . ?
O2 C13 1.273(9) . ?
O6 C33 1.252(10) . ?
O7 C53 1.262(9) . ?
O1 C13 1.248(9) . ?
O8 C53 1.250(9) . ?
O12 C43 1.262(11) . ?
O4 C23 1.246(12) . ?
O5 C33 1.245(10) . ?
O10 C63 1.266(9) . ?
O11 C43 1.251(10) . ?
O3 C23 1.250(10) . ?
N1 C12 1.355(11) . ?
N1 C1 1.315(12) . ?
C83 N4 1.377(10) . ?
C83 C79 1.398(10) . ?
C83 C84 1.435(12) . ?
N4 C82 1.313(10) . ?
N3 C84 1.363(10) . ?
N3 C73 1.318(11) . ?
C12 C11 1.416(14) . ?
C12 C4 1.436(12) . ?
N2 C11 1.351(11) . ?
N2 C10 1.316(11) . ?
C13 C14 1.506(11) . ?
C53 C54 1.519(11) . ?
C63 C64 1.526(11) . ?
C63 O9 1.254(9) . ?
C14 H14 0.9800 . ?
C14 C21 1.511(12) . ?
C14 C15 1.533(13) . ?
C43 C44 1.512(11) . ?
C80 H80 0.9300 . ?
C80 C79 1.366(13) . ?
C80 C81 1.381(12) . ?
C82 H82 0.9300 . ?
C82 C81 1.393(11) . ?
C79 C78 1.423(11) . ?
C84 C76 1.406(11) . ?
C11 C7 1.420(13) . ?
C81 H81 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.414(18) . ?
C3 C2 1.336(16) . ?
C1 H1 0.9300 . ?
C1 C2 1.399(12) . ?
C73 H73 0.9300 . ?
C73 C74 1.415(11) . ?
C4 C5 1.437(16) . ?
C76 C75 1.370(13) . ?
C76 C77 1.423(12) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.500(11) . ?
C64 H64 0.9800 . ?
C64 C65 1.519(10) . ?
C64 C71 1.520(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.272(19) . ?
C34 H34 0.9800 . ?
C34 C33 1.541(12) . ?
C34 C35 1.516(10) . ?
C34 C41 1.519(10) . ?
C45 C44 1.519(11) . ?
C45 C46 1.355(13) . ?
C45 C50 1.368(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.447(17) . ?
C75 H75 0.9300 . ?
C75 C74 1.329(12) . ?
C78 H78 0.9300 . ?
C78 C77 1.332(14) . ?
C77 H77 0.9300 . ?
C15 C20 1.384(10) . ?
C15 C16 1.370(13) . ?
C55 C54 1.520(12) . ?
C55 C56 1.373(10) . ?
C55 C60 1.387(10) . ?
C44 H44 0.9800 . ?
C44 C51 1.508(10) . ?
C65 C70 1.374(10) . ?
C65 C66 1.381(10) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.500(9) . ?
C36 H36 0.9300 . ?
C36 C35 1.377(11) . ?
C36 C37 1.383(12) . ?
C74 H74 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.346(13) . ?
C70 H70 0.9300 . ?
C70 C69 1.394(10) . ?
C54 H54 0.9800 . ?
C54 C61 1.524(11) . ?
C66 H66 0.9300 . ?
C66 C67 1.381(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.388(12) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.500(11) . ?
C46 H46 0.9300 . ?
C46 C47 1.410(13) . ?
C56 H56 0.9300 . ?
C56 C57 1.380(11) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.528(10) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C24 H24 0.9800 . ?
C24 C25 1.508(11) . ?
C24 C31 1.523(10) . ?
C24 C23 1.537(11) . ?
C35 C40 1.351(10) . ?
C25 C30 1.389(12) . ?
C25 C26 1.365(14) . ?
C37 H37 0.9300 . ?
C37 C38 1.357(14) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.515(10) . ?
C40 H40 0.9300 . ?
C40 C39 1.368(13) . ?
C67 H67 0.9300 . ?
C67 C68 1.346(11) . ?
C50 H50 0.9300 . ?
C50 C49 1.406(14) . ?
C58 H58 0.9300 . ?
C58 C59 1.371(13) . ?
C58 C57 1.341(13) . ?
C7 C8 1.376(17) . ?
C10 H10 0.9300 . ?
C10 C9 1.387(12) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.510(10) . ?
C19 H19 0.9300 . ?
C19 C18 1.377(15) . ?
C60 H60 0.9300 . ?
C60 C59 1.379(12) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C38 H38 0.9300 . ?
C38 C39 1.369(14) . ?
C59 H59 0.9300 . ?
C57 H57 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C39 H39 0.9300 . ?
C68 H68 0.9300 . ?
C68 C69 1.365(11) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C9 1.364(15) . ?
C9 H9 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.378(14) . ?
C47 H47 0.9300 . ?
C47 C48 1.348(15) . ?
C69 H69 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C17 H17 0.9300 . ?
C2 H2 0.9300 . ?
C49 H49 0.9300 . ?
C49 C48 1.347(15) . ?
C30 H30 0.9300 . ?
C30 C29 1.380(14) . ?
C48 H48 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C28 1.383(19) . ?
C27 H27 0.9300 . ?
C27 C26 1.382(15) . ?
C27 C28 1.344(19) . ?
C26 H26 0.9300 . ?
C28 H28 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ho1 O7 73.00(17) . . ?
O2 Ho1 O8 123.8(2) . . ?
O2 Ho1 O4 79.13(18) . . ?
O2 Ho1 O3 89.8(2) . . ?
O2 Ho1 N4 143.9(2) . . ?
O2 Ho1 N3 147.0(3) . . ?
O6 Ho1 O2 74.8(2) . . ?
O6 Ho1 O7 70.8(2) . . ?
O6 Ho1 O8 91.4(2) . . ?
O6 Ho1 O4 126.8(2) . . ?
O6 Ho1 O10 136.5(2) . . ?
O6 Ho1 O3 81.0(2) . . ?
O6 Ho1 N4 139.3(2) . . ?
O6 Ho1 N3 75.1(2) . . ?
O8 Ho1 O7 51.26(18) . . ?
O8 Ho1 O4 141.0(2) . . ?
O8 Ho1 N4 75.79(19) . . ?
O8 Ho1 N3 70.3(2) . . ?
O4 Ho1 O7 141.3(2) . . ?
O4 Ho1 N4 69.9(2) . . ?
O4 Ho1 N3 108.9(2) . . ?
O10 Ho1 O2 75.9(2) . . ?
O10 Ho1 O7 70.3(2) . . ?
O10 Ho1 O8 79.0(2) . . ?
O10 Ho1 O4 77.2(2) . . ?
O10 Ho1 O3 130.1(2) . . ?
O10 Ho1 N4 79.5(2) . . ?
O10 Ho1 N3 136.8(2) . . ?
O3 Ho1 O7 149.8(2) . . ?
O3 Ho1 O8 142.5(2) . . ?
O3 Ho1 O4 53.1(2) . . ?
O3 Ho1 N4 86.2(2) . . ?
O3 Ho1 N3 72.3(2) . . ?
N4 Ho1 O7 122.2(2) . . ?
N4 Ho1 N3 64.2(2) . . ?
N3 Ho1 O7 109.2(2) . . ?
O2 Ho2 N2 103.3(2) . . ?
O7 Ho2 O2 74.36(18) . . ?
O7 Ho2 O1 125.0(2) . . ?
O7 Ho2 O12 78.66(17) . . ?
O7 Ho2 O5 77.8(3) . . ?
O7 Ho2 O11 95.7(2) . . ?
O7 Ho2 N1 145.5(2) . . ?
O7 Ho2 N2 146.2(3) . . ?
O7 Ho2 O9 72.8(2) . . ?
O1 Ho2 O2 51.57(17) . . ?
O1 Ho2 N1 73.6(2) . . ?
O1 Ho2 N2 67.2(2) . . ?
O12 Ho2 O2 141.0(2) . . ?
O12 Ho2 O1 137.5(2) . . ?
O12 Ho2 N1 70.5(2) . . ?
O12 Ho2 N2 114.7(2) . . ?
O5 Ho2 O2 72.1(2) . . ?
O5 Ho2 O1 76.7(2) . . ?
O5 Ho2 O12 75.1(2) . . ?
O5 Ho2 O11 128.0(2) . . ?
O5 Ho2 N1 79.6(2) . . ?
O5 Ho2 N2 134.6(2) . . ?
O5 Ho2 O9 138.1(2) . . ?
O11 Ho2 O2 156.1(2) . . ?
O11 Ho2 O1 137.9(2) . . ?
O11 Ho2 O12 53.2(2) . . ?
O11 Ho2 N1 78.3(2) . . ?
O11 Ho2 N2 72.7(2) . . ?
N1 Ho2 O2 122.1(2) . . ?
N1 Ho2 N2 64.7(3) . . ?
O9 Ho2 O2 71.7(2) . . ?
O9 Ho2 O1 96.4(2) . . ?
O9 Ho2 O12 125.7(2) . . ?
O9 Ho2 O11 84.7(2) . . ?
O9 Ho2 N1 138.8(2) . . ?
O9 Ho2 N2 74.5(2) . . ?
Ho1 O2 Ho2 107.0(2) . . ?
C13 O2 Ho1 159.0(7) . . ?
C13 O2 Ho2 92.3(5) . . ?
C33 O6 Ho1 138.8(6) . . ?
Ho2 O7 Ho1 105.6(2) . . ?
C53 O7 Ho1 90.2(5) . . ?
C53 O7 Ho2 163.3(7) . . ?
C13 O1 Ho2 95.6(5) . . ?
C53 O8 Ho1 98.5(5) . . ?
C43 O12 Ho2 91.0(5) . . ?
C23 O4 Ho1 90.6(5) . . ?
C33 O5 Ho2 134.7(6) . . ?
C63 O10 Ho1 138.0(6) . . ?
C43 O11 Ho2 93.6(6) . . ?
C23 O3 Ho1 95.0(6) . . ?
C12 N1 Ho2 119.6(7) . . ?
C1 N1 Ho2 121.8(7) . . ?
C1 N1 C12 118.6(9) . . ?
N4 C83 C79 121.8(9) . . ?
N4 C83 C84 117.9(7) . . ?
C79 C83 C84 120.3(8) . . ?
C83 N4 Ho1 120.9(6) . . ?
C82 N4 Ho1 121.2(6) . . ?
C82 N4 C83 117.8(8) . . ?
C84 N3 Ho1 119.4(6) . . ?
C73 N3 Ho1 124.4(6) . . ?
C73 N3 C84 116.1(8) . . ?
N1 C12 C11 118.9(8) . . ?
N1 C12 C4 121.1(11) . . ?
C11 C12 C4 119.9(10) . . ?
C11 N2 Ho2 117.6(7) . . ?
C10 N2 Ho2 124.4(7) . . ?
C10 N2 C11 118.0(9) . . ?
O2 C13 C14 119.1(8) . . ?
O1 C13 O2 119.8(8) . . ?
O1 C13 C14 121.0(8) . . ?
O7 C53 C54 119.6(8) . . ?
O8 C53 O7 120.1(8) . . ?
O8 C53 C54 120.3(8) . . ?
O10 C63 C64 116.6(7) . . ?
O9 C63 O10 124.9(8) . . ?
O9 C63 C64 118.4(8) . . ?
C13 C14 H14 106.9 . . ?
C13 C14 C21 111.8(8) . . ?
C13 C14 C15 106.1(8) . . ?
C21 C14 H14 106.9 . . ?
C21 C14 C15 117.7(8) . . ?
C15 C14 H14 106.9 . . ?
O12 C43 C44 118.6(8) . . ?
O11 C43 O12 121.1(8) . . ?
O11 C43 C44 120.2(9) . . ?
C79 C80 H80 120.4 . . ?
C79 C80 C81 119.2(8) . . ?
C81 C80 H80 120.4 . . ?
N4 C82 H82 118.4 . . ?
N4 C82 C81 123.1(9) . . ?
C81 C82 H82 118.4 . . ?
C83 C79 C78 118.5(9) . . ?
C80 C79 C83 119.0(9) . . ?
C80 C79 C78 122.4(8) . . ?
N3 C84 C83 117.3(8) . . ?
N3 C84 C76 123.6(9) . . ?
C76 C84 C83 119.0(8) . . ?
C12 C11 C7 120.1(11) . . ?
N2 C11 C12 119.0(9) . . ?
N2 C11 C7 120.8(11) . . ?
C80 C81 C82 119.1(9) . . ?
C80 C81 H81 120.4 . . ?
C82 C81 H81 120.4 . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.2(12) . . ?
N1 C1 H1 117.6 . . ?
N1 C1 C2 124.8(12) . . ?
C2 C1 H1 117.6 . . ?
N3 C73 H73 118.1 . . ?
N3 C73 C74 123.8(9) . . ?
C74 C73 H73 118.1 . . ?
C12 C4 C5 117.1(12) . . ?
C3 C4 C12 116.1(11) . . ?
C3 C4 C5 126.9(12) . . ?
C84 C76 C77 118.9(9) . . ?
C75 C76 C84 116.4(9) . . ?
C75 C76 C77 124.7(9) . . ?
C14 C21 H21A 108.6 . . ?
C14 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 C14 114.6(8) . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C63 C64 H64 106.0 . . ?
C65 C64 C63 112.3(7) . . ?
C65 C64 H64 106.0 . . ?
C65 C64 C71 111.9(6) . . ?
C71 C64 C63 114.0(7) . . ?
C71 C64 H64 106.0 . . ?
C4 C5 H5 118.7 . . ?
C6 C5 C4 122.6(14) . . ?
C6 C5 H5 118.7 . . ?
C33 C34 H34 107.0 . . ?
C35 C34 H34 107.0 . . ?
C35 C34 C33 108.1(6) . . ?
C35 C34 C41 114.8(7) . . ?
C41 C34 H34 107.0 . . ?
C41 C34 C33 112.4(7) . . ?
C63 O9 Ho2 138.6(6) . . ?
C46 C45 C44 122.3(9) . . ?
C46 C45 C50 117.2(10) . . ?
C50 C45 C44 120.6(10) . . ?
C5 C6 H6 118.3 . . ?
C5 C6 C7 123.4(15) . . ?
C7 C6 H6 118.3 . . ?
C76 C75 H75 118.9 . . ?
C74 C75 C76 122.3(10) . . ?
C74 C75 H75 118.9 . . ?
C79 C78 H78 119.2 . . ?
C77 C78 C79 121.6(9) . . ?
C77 C78 H78 119.2 . . ?
C76 C77 H77 119.2 . . ?
C78 C77 C76 121.6(9) . . ?
C78 C77 H77 119.2 . . ?
C20 C15 C14 122.9(11) . . ?
C16 C15 C14 119.1(7) . . ?
C16 C15 C20 118.0(11) . . ?
C56 C55 C54 120.3(8) . . ?
C56 C55 C60 117.4(8) . . ?
C60 C55 C54 122.2(8) . . ?
C43 C44 C45 109.8(6) . . ?
C43 C44 H44 106.7 . . ?
C45 C44 H44 106.7 . . ?
C51 C44 C43 112.6(7) . . ?
C51 C44 C45 113.9(7) . . ?
C51 C44 H44 106.7 . . ?
C70 C65 C64 121.0(7) . . ?
C70 C65 C66 117.7(7) . . ?
C66 C65 C64 121.2(7) . . ?
C64 C71 H71A 109.0 . . ?
C64 C71 H71B 109.0 . . ?
H71A C71 H71B 107.8 . . ?
C72 C71 C64 113.0(6) . . ?
C72 C71 H71A 109.0 . . ?
C72 C71 H71B 109.0 . . ?
C35 C36 H36 119.3 . . ?
C35 C36 C37 121.4(9) . . ?
C37 C36 H36 119.3 . . ?
C73 C74 H74 121.1 . . ?
C75 C74 C73 117.8(9) . . ?
C75 C74 H74 121.1 . . ?
C15 C20 H20 119.1 . . ?
C19 C20 C15 121.7(12) . . ?
C19 C20 H20 119.1 . . ?
C65 C70 H70 119.4 . . ?
C65 C70 C69 121.3(8) . . ?
C69 C70 H70 119.4 . . ?
O6 C33 C34 115.9(9) . . ?
O5 C33 O6 127.2(9) . . ?
O5 C33 C34 116.8(8) . . ?
C53 C54 C55 109.8(7) . . ?
C53 C54 H54 106.9 . . ?
C53 C54 C61 110.7(8) . . ?
C55 C54 H54 106.9 . . ?
C55 C54 C61 115.2(7) . . ?
C61 C54 H54 106.9 . . ?
C65 C66 H66 119.6 . . ?
C65 C66 C67 120.7(8) . . ?
C67 C66 H66 119.6 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.7(9) . . ?
C17 C16 H16 119.2 . . ?
C54 C61 H61A 108.7 . . ?
C54 C61 H61B 108.7 . . ?
H61A C61 H61B 107.6 . . ?
C62 C61 C54 114.0(9) . . ?
C62 C61 H61A 108.7 . . ?
C62 C61 H61B 108.7 . . ?
C45 C46 H46 118.8 . . ?
C45 C46 C47 122.3(11) . . ?
C47 C46 H46 118.8 . . ?
C55 C56 H56 119.6 . . ?
C55 C56 C57 120.7(9) . . ?
C57 C56 H56 119.6 . . ?
C44 C51 H51A 108.8 . . ?
C44 C51 H51B 108.8 . . ?
C44 C51 C52 114.0(7) . . ?
H51A C51 H51B 107.6 . . ?
C52 C51 H51A 108.8 . . ?
C52 C51 H51B 108.8 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C25 C24 H24 107.4 . . ?
C25 C24 C31 112.6(7) . . ?
C25 C24 C23 109.3(7) . . ?
C31 C24 H24 107.4 . . ?
C31 C24 C23 112.3(7) . . ?
C23 C24 H24 107.4 . . ?
C36 C35 C34 121.3(8) . . ?
C40 C35 C34 120.6(8) . . ?
C40 C35 C36 118.1(8) . . ?
C30 C25 C24 121.8(10) . . ?
C26 C25 C24 122.5(10) . . ?
C26 C25 C30 115.5(11) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.9(10) . . ?
C38 C37 H37 120.1 . . ?
C24 C31 H31A 108.7 . . ?
C24 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 C24 114.0(7) . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C35 C40 H40 119.8 . . ?
C35 C40 C39 120.5(10) . . ?
C39 C40 H40 119.8 . . ?
C66 C67 H67 119.6 . . ?
C68 C67 C66 120.7(8) . . ?
C68 C67 H67 119.6 . . ?
C45 C50 H50 119.4 . . ?
C45 C50 C49 121.3(11) . . ?
C49 C50 H50 119.4 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.0(11) . . ?
C11 C7 C6 116.8(13) . . ?
C8 C7 C11 119.0(11) . . ?
C8 C7 C6 124.0(12) . . ?
N2 C10 H10 117.9 . . ?
N2 C10 C9 124.3(11) . . ?
C9 C10 H10 117.9 . . ?
C34 C41 H41A 109.0 . . ?
C34 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C42 C41 C34 112.9(7) . . ?
C42 C41 H41A 109.0 . . ?
C42 C41 H41B 109.0 . . ?
C20 C19 H19 120.2 . . ?
C20 C19 C18 119.6(11) . . ?
C18 C19 H19 120.2 . . ?
C55 C60 H60 119.3 . . ?
C59 C60 C55 121.5(9) . . ?
C59 C60 H60 119.3 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C37 C38 H38 120.9 . . ?
C37 C38 C39 118.2(11) . . ?
C39 C38 H38 120.9 . . ?
O4 C23 O3 121.3(9) . . ?
O4 C23 C24 120.3(8) . . ?
O3 C23 C24 118.4(10) . . ?
C58 C59 C60 119.3(10) . . ?
C58 C59 H59 120.4 . . ?
C60 C59 H59 120.4 . . ?
C56 C57 H57 119.5 . . ?
C58 C57 C56 121.0(11) . . ?
C58 C57 H57 119.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C40 C39 C38 121.9(11) . . ?
C40 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C67 C68 H68 119.9 . . ?
C67 C68 C69 120.3(9) . . ?
C69 C68 H68 119.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.3(11) . . ?
C9 C8 H8 120.3 . . ?
C10 C9 H9 120.8 . . ?
C8 C9 C10 118.4(12) . . ?
C8 C9 H9 120.8 . . ?
C19 C18 H18 119.6 . . ?
C19 C18 C17 120.8(11) . . ?
C17 C18 H18 119.6 . . ?
C46 C47 H47 120.6 . . ?
C48 C47 C46 118.8(12) . . ?
C48 C47 H47 120.6 . . ?
C70 C69 H69 120.4 . . ?
C68 C69 C70 119.3(8) . . ?
C68 C69 H69 120.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C17 H17 121.0 . . ?
C18 C17 C16 118.1(11) . . ?
C18 C17 H17 121.0 . . ?
C3 C2 C1 117.1(14) . . ?
C3 C2 H2 121.4 . . ?
C1 C2 H2 121.4 . . ?
C50 C49 H49 120.1 . . ?
C48 C49 C50 119.7(12) . . ?
C48 C49 H49 120.1 . . ?
C25 C30 H30 118.9 . . ?
C29 C30 C25 122.2(12) . . ?
C29 C30 H30 118.9 . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.7(12) . . ?
C49 C48 H48 119.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C29 H29 121.2 . . ?
C30 C29 C28 117.7(15) . . ?
C28 C29 H29 121.2 . . ?
C26 C27 H27 121.9 . . ?
C28 C27 H27 121.9 . . ?
C28 C27 C26 116.2(16) . . ?
C25 C26 C27 125.1(14) . . ?
C25 C26 H26 117.4 . . ?
C27 C26 H26 117.4 . . ?
C29 C28 H28 118.4 . . ?
C27 C28 C29 123.2(17) . . ?
C27 C28 H28 118.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ho1 O2 C13 O1 -149.9(12) . . . . ?
Ho1 O2 C13 C14 32(2) . . . . ?
Ho1 O6 C33 O5 18.0(16) . . . . ?
Ho1 O6 C33 C34 -159.0(6) . . . . ?
Ho1 O7 C53 O8 -0.9(9) . . . . ?
Ho1 O7 C53 C54 178.6(7) . . . . ?
Ho1 O8 C53 O7 0.9(10) . . . . ?
Ho1 O8 C53 C54 -178.5(7) . . . . ?
Ho1 O4 C23 O3 -1.1(9) . . . . ?
Ho1 O4 C23 C24 178.2(7) . . . . ?
Ho1 O10 C63 C64 166.5(5) . . . . ?
Ho1 O10 C63 O9 -8.9(14) . . . . ?
Ho1 O3 C23 O4 1.2(10) . . . . ?
Ho1 O3 C23 C24 -178.2(7) . . . . ?
Ho1 N4 C82 C81 177.4(7) . . . . ?
Ho1 N3 C84 C83 -3.3(10) . . . . ?
Ho1 N3 C84 C76 -179.5(6) . . . . ?
Ho1 N3 C73 C74 179.2(6) . . . . ?
Ho2 O2 C13 O1 8.1(10) . . . . ?
Ho2 O2 C13 C14 -169.9(8) . . . . ?
Ho2 O7 C53 O8 159.7(16) . . . . ?
Ho2 O7 C53 C54 -21(3) . . . . ?
Ho2 O1 C13 O2 -8.3(10) . . . . ?
Ho2 O1 C13 C14 169.6(8) . . . . ?
Ho2 O12 C43 O11 10.2(9) . . . . ?
Ho2 O12 C43 C44 -170.5(7) . . . . ?
Ho2 O5 C33 O6 -2.0(15) . . . . ?
Ho2 O5 C33 C34 175.0(5) . . . . ?
Ho2 O11 C43 O12 -10.4(9) . . . . ?
Ho2 O11 C43 C44 170.2(7) . . . . ?
Ho2 N1 C12 C11 -2.6(12) . . . . ?
Ho2 N1 C12 C4 -180.0(6) . . . . ?
Ho2 N1 C1 C2 179.0(7) . . . . ?
Ho2 N2 C11 C12 4.4(11) . . . . ?
Ho2 N2 C11 C7 -177.8(7) . . . . ?
Ho2 N2 C10 C9 178.1(7) . . . . ?
O2 C13 C14 C21 -128.0(10) . . . . ?
O2 C13 C14 C15 102.5(10) . . . . ?
O7 C53 C54 C55 99.6(10) . . . . ?
O7 C53 C54 C61 -132.1(9) . . . . ?
O1 C13 C14 C21 54.0(12) . . . . ?
O1 C13 C14 C15 -75.5(11) . . . . ?
O8 C53 C54 C55 -81.0(11) . . . . ?
O8 C53 C54 C61 47.4(12) . . . . ?
O12 C43 C44 C45 104.9(9) . . . . ?
O12 C43 C44 C51 -127.1(9) . . . . ?
O10 C63 C64 C65 32.6(10) . . . . ?
O10 C63 C64 C71 161.2(7) . . . . ?
O10 C63 O9 Ho2 -1.1(15) . . . . ?
O11 C43 C44 C45 -75.8(11) . . . . ?
O11 C43 C44 C51 52.3(11) . . . . ?
N1 C12 C11 N2 -1.3(14) . . . . ?
N1 C12 C11 C7 -179.2(8) . . . . ?
N1 C12 C4 C3 0.0(15) . . . . ?
N1 C12 C4 C5 -180.0(9) . . . . ?
N1 C1 C2 C3 2.0(16) . . . . ?
C83 N4 C82 C81 -0.5(13) . . . . ?
C83 C79 C78 C77 -2.7(14) . . . . ?
C83 C84 C76 C75 -177.5(8) . . . . ?
C83 C84 C76 C77 1.6(13) . . . . ?
N4 C83 C79 C80 0.7(14) . . . . ?
N4 C83 C79 C78 -175.5(8) . . . . ?
N4 C83 C84 N3 -0.3(12) . . . . ?
N4 C83 C84 C76 176.0(8) . . . . ?
N4 C82 C81 C80 -0.3(14) . . . . ?
N3 C84 C76 C75 -1.4(13) . . . . ?
N3 C84 C76 C77 177.7(8) . . . . ?
N3 C73 C74 C75 2.4(15) . . . . ?
C12 N1 C1 C2 -0.5(14) . . . . ?
C12 C11 C7 C6 0.1(15) . . . . ?
C12 C11 C7 C8 175.9(10) . . . . ?
C12 C4 C5 C6 -2(2) . . . . ?
N2 C11 C7 C6 -177.8(9) . . . . ?
N2 C11 C7 C8 -1.9(15) . . . . ?
N2 C10 C9 C8 1.4(17) . . . . ?
C13 C14 C21 C22 164.6(8) . . . . ?
C13 C14 C15 C20 114.7(10) . . . . ?
C13 C14 C15 C16 -62.8(10) . . . . ?
C53 C54 C61 C62 55.1(10) . . . . ?
C63 C64 C65 C70 -129.0(8) . . . . ?
C63 C64 C65 C66 55.3(10) . . . . ?
C63 C64 C71 C72 157.8(7) . . . . ?
C14 C15 C20 C19 -177.8(8) . . . . ?
C14 C15 C16 C17 175.2(8) . . . . ?
C43 C44 C51 C52 170.8(7) . . . . ?
C80 C79 C78 C77 -178.8(10) . . . . ?
C79 C83 N4 Ho1 -177.7(6) . . . . ?
C79 C83 N4 C82 0.3(13) . . . . ?
C79 C83 C84 N3 -178.7(8) . . . . ?
C79 C83 C84 C76 -2.3(13) . . . . ?
C79 C80 C81 C82 1.3(15) . . . . ?
C79 C78 C77 C76 2.1(15) . . . . ?
C84 C83 N4 Ho1 4.0(10) . . . . ?
C84 C83 N4 C82 -178.1(7) . . . . ?
C84 C83 C79 C80 179.1(8) . . . . ?
C84 C83 C79 C78 2.8(13) . . . . ?
C84 N3 C73 C74 -3.2(13) . . . . ?
C84 C76 C75 C74 0.5(15) . . . . ?
C84 C76 C77 C78 -1.5(14) . . . . ?
C11 C12 C4 C3 -177.4(10) . . . . ?
C11 C12 C4 C5 2.6(14) . . . . ?
C11 N2 C10 C9 -3.3(15) . . . . ?
C11 C7 C8 C9 0.0(18) . . . . ?
C81 C80 C79 C83 -1.5(15) . . . . ?
C81 C80 C79 C78 174.6(9) . . . . ?
C3 C4 C5 C6 178.1(15) . . . . ?
C1 N1 C12 C11 176.9(8) . . . . ?
C1 N1 C12 C4 -0.5(13) . . . . ?
C73 N3 C84 C83 178.8(8) . . . . ?
C73 N3 C84 C76 2.7(12) . . . . ?
C4 C12 C11 N2 176.1(8) . . . . ?
C4 C12 C11 C7 -1.8(14) . . . . ?
C4 C3 C2 C1 -2.5(18) . . . . ?
C4 C5 C6 C7 0(3) . . . . ?
C76 C75 C74 C73 -0.9(15) . . . . ?
C21 C14 C15 C20 -11.4(12) . . . . ?
C21 C14 C15 C16 171.2(8) . . . . ?
C64 C63 O9 Ho2 -176.4(5) . . . . ?
C64 C65 C70 C69 -176.6(7) . . . . ?
C64 C65 C66 C67 176.0(7) . . . . ?
C5 C6 C7 C11 1(2) . . . . ?
C5 C6 C7 C8 -174.9(14) . . . . ?
C34 C35 C40 C39 -177.7(8) . . . . ?
O9 C63 C64 C65 -151.7(8) . . . . ?
O9 C63 C64 C71 -23.1(11) . . . . ?
C45 C44 C51 C52 -63.3(10) . . . . ?
C45 C46 C47 C48 -1.0(18) . . . . ?
C45 C50 C49 C48 -0.2(17) . . . . ?
C6 C7 C8 C9 175.5(11) . . . . ?
C75 C76 C77 C78 177.5(10) . . . . ?
C77 C76 C75 C74 -178.5(9) . . . . ?
C15 C14 C21 C22 -72.2(11) . . . . ?
C15 C20 C19 C18 3.8(16) . . . . ?
C15 C16 C17 C18 1.6(15) . . . . ?
C55 C54 C61 C62 -179.5(8) . . . . ?
C55 C56 C57 C58 2.0(15) . . . . ?
C55 C60 C59 C58 -0.7(14) . . . . ?
C44 C45 C46 C47 180.0(9) . . . . ?
C44 C45 C50 C49 -179.4(8) . . . . ?
C65 C64 C71 C72 -73.4(8) . . . . ?
C65 C70 C69 C68 1.1(13) . . . . ?
C65 C66 C67 C68 0.0(13) . . . . ?
C71 C64 C65 C70 101.3(8) . . . . ?
C71 C64 C65 C66 -74.4(9) . . . . ?
C36 C35 C40 C39 2.5(13) . . . . ?
C36 C37 C38 C39 1.2(17) . . . . ?
C20 C15 C16 C17 -2.4(14) . . . . ?
C20 C19 C18 C17 -4.7(18) . . . . ?
C70 C65 C66 C67 0.1(12) . . . . ?
C33 C34 C35 C36 85.5(10) . . . . ?
C33 C34 C35 C40 -94.2(9) . . . . ?
C33 C34 C41 C42 60.8(10) . . . . ?
C54 C55 C56 C57 -177.3(8) . . . . ?
C54 C55 C60 C59 176.6(8) . . . . ?
C66 C65 C70 C69 -0.7(12) . . . . ?
C66 C67 C68 C69 0.3(14) . . . . ?
C16 C15 C20 C19 -0.3(14) . . . . ?
C46 C45 C44 C43 85.7(11) . . . . ?
C46 C45 C44 C51 -41.7(11) . . . . ?
C46 C45 C50 C49 0.2(15) . . . . ?
C46 C47 C48 C49 0.9(19) . . . . ?
C56 C55 C54 C53 -85.7(9) . . . . ?
C56 C55 C54 C61 148.5(8) . . . . ?
C56 C55 C60 C59 -0.6(12) . . . . ?
C24 C25 C30 C29 -177.9(10) . . . . ?
C24 C25 C26 C27 177.8(11) . . . . ?
C35 C34 C33 O6 97.9(9) . . . . ?
C35 C34 C33 O5 -79.4(9) . . . . ?
C35 C34 C41 C42 -175.0(7) . . . . ?
C35 C36 C37 C38 0.7(16) . . . . ?
C35 C40 C39 C38 -0.6(17) . . . . ?
C25 C24 C31 C32 -67.7(10) . . . . ?
C25 C24 C23 O4 -100.3(10) . . . . ?
C25 C24 C23 O3 79.0(10) . . . . ?
C25 C30 C29 C28 0(2) . . . . ?
C37 C36 C35 C34 177.6(8) . . . . ?
C37 C36 C35 C40 -2.6(14) . . . . ?
C37 C38 C39 C40 -1.3(18) . . . . ?
C31 C24 C25 C30 102.1(10) . . . . ?
C31 C24 C25 C26 -73.4(12) . . . . ?
C31 C24 C23 O4 25.4(12) . . . . ?
C31 C24 C23 O3 -155.3(8) . . . . ?
C67 C68 C69 C70 -0.9(14) . . . . ?
C50 C45 C44 C43 -94.8(10) . . . . ?
C50 C45 C44 C51 137.9(9) . . . . ?
C50 C45 C46 C47 0.4(15) . . . . ?
C50 C49 C48 C47 -0.3(19) . . . . ?
C7 C8 C9 C10 0.3(18) . . . . ?
C10 N2 C11 C12 -174.4(9) . . . . ?
C10 N2 C11 C7 3.5(13) . . . . ?
C41 C34 C33 O6 -134.3(8) . . . . ?
C41 C34 C33 O5 48.3(11) . . . . ?
C41 C34 C35 C36 -40.9(11) . . . . ?
C41 C34 C35 C40 139.4(8) . . . . ?
C19 C18 C17 C16 2.0(17) . . . . ?
C60 C55 C54 C53 97.2(9) . . . . ?
C60 C55 C54 C61 -28.6(11) . . . . ?
C60 C55 C56 C57 0.0(12) . . . . ?
C23 C24 C25 C30 -132.3(9) . . . . ?
C23 C24 C25 C26 52.2(12) . . . . ?
C23 C24 C31 C32 168.4(7) . . . . ?
C59 C58 C57 C56 -3.3(17) . . . . ?
C57 C58 C59 C60 2.6(16) . . . . ?
C2 C3 C4 C12 1.6(18) . . . . ?
C2 C3 C4 C5 -178.4(11) . . . . ?
C30 C25 C26 C27 2.0(17) . . . . ?
C30 C29 C28 C27 2(3) . . . . ?
C26 C25 C30 C29 -2.1(16) . . . . ?
C26 C27 C28 C29 -2(3) . . . . ?
C28 C27 C26 C25 0(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

