# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_NEW
_database_code_depnum_ccdc_archive 'CCDC 1414240'
_audit_update_record             
;
2015-07-22 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C79 H79 N5 Nd6 O44 S9'
_chemical_formula_weight         2956.45

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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   50.8240(14)
_cell_length_b                   11.3690(3)
_cell_length_c                   17.6040(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10171.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9833
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      28.2

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_F_000             5776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.283
_shelx_estimated_absorpt_T_min   0.639
_shelx_estimated_absorpt_T_max   0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            172471
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.407
_diffrn_reflns_theta_max         25.699
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             19241
_reflns_number_gt                16387
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    0.994

_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. These statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'


_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0137P)²+30.3038P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000112(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.362(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         19241
_refine_ls_number_parameters     1476
_refine_ls_number_restraints     683
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0631
_refine_ls_wR_factor_gt          0.0576
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5094(2) 0.5708(9) 0.4228(5) 0.026(3) Uani 1 1 d . . . . .
C2 C 0.4982(2) 0.5309(10) 0.3496(5) 0.029(2) Uani 1 1 d . . . . .
C3 C 0.4740(2) 0.5547(12) 0.3226(6) 0.054(4) Uani 1 1 d . . . . .
H3 H 0.4618 0.5998 0.3489 0.065 Uiso 1 1 calc R U . . .
C4 C 0.4690(2) 0.5046(12) 0.2506(7) 0.059(4) Uani 1 1 d . . . . .
H4 H 0.4532 0.5111 0.2247 0.070 Uiso 1 1 calc R U . . .
C5 C 0.4902(2) 0.4466(10) 0.2246(5) 0.030(3) Uani 1 1 d . . . . .
C6 C 0.4922(2) 0.3845(10) 0.1513(6) 0.030(3) Uani 1 1 d . . . . .
C7 C 0.5494(2) 0.8205(10) 0.4145(6) 0.026(3) Uani 1 1 d . . . . .
C8 C 0.5454(2) 0.9032(11) 0.3498(6) 0.034(3) Uani 1 1 d . . . . .
C9 C 0.5252(2) 0.9768(11) 0.3364(6) 0.048(3) Uani 1 1 d . . . . .
H9 H 0.5109 0.9854 0.3689 0.058 Uiso 1 1 calc R U . . .
C10 C 0.5281(2) 1.0396(12) 0.2680(7) 0.056(4) Uani 1 1 d . . . . .
H10 H 0.5161 1.0953 0.2507 0.067 Uiso 1 1 calc R U . . .
C11 C 0.5503(2) 1.0095(10) 0.2303(6) 0.029(3) Uani 1 1 d . . . . .
C12 C 0.5587(2) 1.0565(9) 0.1554(5) 0.021(2) Uani 1 1 d . . . . .
C13 C 0.5471(2) 0.8601(10) 0.6404(6) 0.027(3) Uani 1 1 d . . . . .
C14 C 0.5560(2) 0.9131(10) 0.7117(6) 0.030(3) Uani 1 1 d . . . . .
C15 C 0.5794(2) 0.8995(12) 0.7459(7) 0.050(3) Uani 1 1 d . U . . .
H15 H 0.5935 0.8593 0.7242 0.060 Uiso 1 1 calc R U . . .
C16 C 0.5805(2) 0.9521(12) 0.8174(7) 0.054(4) Uani 1 1 d . . . . .
H16 H 0.5950 0.9471 0.8494 0.065 Uiso 1 1 calc R U . . .
C17 C 0.5582(2) 1.0111(11) 0.8356(6) 0.031(3) Uani 1 1 d . . . . .
C18 C 0.5517(3) 1.0674(11) 0.9097(6) 0.031(3) Uani 1 1 d . . . . .
C19 C 0.6099(3) 0.5309(12) 0.4057(6) 0.028(3) Uani 1 1 d . . . . .
C20 C 0.6045(2) 0.4702(11) 0.3317(6) 0.027(3) Uani 1 1 d . . . . .
C21 C 0.5828(2) 0.4108(10) 0.3119(5) 0.038(3) Uani 1 1 d . . . . .
H21 H 0.5679 0.4075 0.3422 0.046 Uiso 1 1 calc R U . . .
C22 C 0.5847(2) 0.3536(10) 0.2411(6) 0.039(3) Uani 1 1 d . . . . .
H22 H 0.5714 0.3079 0.2197 0.047 Uiso 1 1 calc R U . . .
C23 C 0.60819(19) 0.3740(10) 0.2085(5) 0.026(3) Uani 1 1 d . . . . .
C24 C 0.6193(3) 0.3239(10) 0.1366(6) 0.026(3) Uani 1 1 d . . . . .
C25 C 0.6067(2) 0.5198(12) 0.6502(6) 0.024(3) Uani 1 1 d . . . . .
C26 C 0.6144(2) 0.4711(11) 0.7248(6) 0.024(3) Uani 1 1 d . . . . .
C27 C 0.6374(2) 0.4935(11) 0.7599(6) 0.044(3) Uani 1 1 d . . . . .
H27 H 0.6500 0.5441 0.7401 0.053 Uiso 1 1 calc R U . . .
C28 C 0.6406(2) 0.4337(10) 0.8289(6) 0.041(3) Uani 1 1 d . . . . .
H28 H 0.6555 0.4406 0.8595 0.049 Uiso 1 1 calc R U . . .
C29 C 0.61977(19) 0.3649(9) 0.8459(5) 0.021(2) Uani 1 1 d . U . . .
C30 C 0.6168(2) 0.2884(10) 0.9114(5) 0.021(2) Uani 1 1 d . . . . .
C31 C 0.6722(2) 0.8698(9) 0.4117(6) 0.023(3) Uani 1 1 d . . . . .
C32 C 0.6622(2) 0.9216(9) 0.3394(5) 0.025(2) Uani 1 1 d . . . . .
C33 C 0.6383(2) 0.9000(11) 0.3071(6) 0.038(3) Uani 1 1 d . . . . .
H33 H 0.6253 0.8533 0.3288 0.045 Uiso 1 1 calc R U . . .
C34 C 0.6358(2) 0.9580(10) 0.2358(6) 0.037(3) Uani 1 1 d . . . . .
H34 H 0.6207 0.9546 0.2058 0.045 Uiso 1 1 calc R U . . .
C35 C 0.6575(2) 1.0184(9) 0.2166(5) 0.024(2) Uani 1 1 d . . . . .
C36 C 0.6625(2) 1.0875(10) 0.1473(6) 0.026(3) Uani 1 1 d . . . . .
C37 C 0.7128(2) 0.5818(9) 0.6333(5) 0.025(3) Uani 1 1 d . . . . .
C38 C 0.7229(2) 0.5347(10) 0.7061(5) 0.025(3) Uani 1 1 d . . . . .
C39 C 0.7476(2) 0.5462(11) 0.7353(6) 0.045(3) Uani 1 1 d . . . . .
H39 H 0.7612 0.5857 0.7112 0.054 Uiso 1 1 calc R U . . .
C40 C 0.7498(2) 0.4910(12) 0.8067(6) 0.048(3) Uani 1 1 d . . . . .
H40 H 0.7653 0.4879 0.8345 0.057 Uiso 1 1 calc R U . . .
C41 C 0.7271(2) 0.4433(11) 0.8303(6) 0.029(3) Uani 1 1 d . . . . .
C42 C 0.7215(2) 0.3880(10) 0.9059(6) 0.019(3) Uani 1 1 d . . . . .
C43 C 0.7148(2) 0.6253(9) 0.4092(5) 0.022(3) Uani 1 1 d . . . . .
C44 C 0.71142(19) 0.5454(9) 0.3444(5) 0.021(2) Uani 1 1 d . . . . .
C45 C 0.6903(2) 0.4785(10) 0.3281(5) 0.034(3) Uani 1 1 d . . . . .
H45 H 0.6754 0.4739 0.3586 0.041 Uiso 1 1 calc R U . . .
C46 C 0.6933(2) 0.4168(10) 0.2596(6) 0.038(3) Uani 1 1 d . . . . .
H46 H 0.6805 0.3675 0.2395 0.046 Uiso 1 1 calc R U . . .
C47 C 0.7168(2) 0.4360(9) 0.2261(5) 0.022(2) Uani 1 1 d . . . . .
C48 C 0.7254(3) 0.3895(11) 0.1507(6) 0.027(3) Uani 1 1 d . . . . .
C49 C 0.6591(2) 0.0428(9) -0.0915(6) 0.026(3) Uani 1 1 d . . . . .
C50 C 0.6691(2) -0.0042(9) -0.1663(5) 0.024(2) Uani 1 1 d . . . . .
C51 C 0.6931(2) 0.0156(10) -0.1978(6) 0.040(3) Uani 1 1 d . . . . .
H51 H 0.7060 0.0626 -0.1762 0.048 Uiso 1 1 calc R U . . .
C52 C 0.6957(2) -0.0435(10) -0.2669(6) 0.040(3) Uani 1 1 d . . . . .
H52 H 0.7110 -0.0412 -0.2961 0.049 Uiso 1 1 calc R U . . .
C53 C 0.6737(2) -0.1053(9) -0.2873(5) 0.024(2) Uani 1 1 d . . . . .
C54 C 0.6694(2) -0.1756(10) -0.3563(5) 0.026(3) Uani 1 1 d . . . . .
O1 O 0.53284(13) 0.5414(6) 0.4381(4) 0.0287(17) Uani 1 1 d . . . . .
O2 O 0.49457(13) 0.6302(6) 0.4631(4) 0.0302(16) Uani 1 1 d . . . . .
O3 O 0.51274(15) 0.3286(6) 0.1388(4) 0.0362(19) Uani 1 1 d . . . . .
O4 O 0.47329(14) 0.3915(7) 0.1055(3) 0.0323(17) Uani 1 1 d . . . . .
O5 O 0.53138(13) 0.8068(6) 0.4616(3) 0.0289(16) Uani 1 1 d . . . . .
O6 O 0.57068(15) 0.7659(7) 0.4179(4) 0.036(2) Uani 1 1 d . . . . .
O7 O 0.54218(16) 1.1115(7) 0.1183(4) 0.038(2) Uani 1 1 d . . . . .
O8 O 0.58155(13) 1.0342(6) 0.1340(4) 0.0327(17) Uani 1 1 d . . . . .
O9 O 0.52354(14) 0.8727(6) 0.6223(4) 0.0328(17) Uani 1 1 d . . . . .
O10 O 0.56435(15) 0.8043(6) 0.6032(4) 0.0307(18) Uani 1 1 d . . . . .
O11 O 0.53170(15) 1.1322(7) 0.9124(4) 0.0342(19) Uani 1 1 d . . . . .
O12 O 0.56638(14) 1.0426(6) 0.9647(4) 0.0336(17) Uani 1 1 d . . . . .
O13 O 0.59222(14) 0.5219(6) 0.4544(4) 0.0279(16) Uani 1 1 d . . . . .
O14 O 0.63132(14) 0.5818(7) 0.4128(4) 0.0313(18) Uani 1 1 d . . . . .
O15 O 0.60246(13) 0.2675(6) 0.0958(4) 0.0297(17) Uani 1 1 d . . . . .
O16 O 0.64288(14) 0.3366(6) 0.1224(4) 0.0284(16) Uani 1 1 d . . . . .
O17 O 0.58269(14) 0.5268(7) 0.6325(4) 0.0355(19) Uani 1 1 d . . . . .
O18 O 0.62501(15) 0.5494(7) 0.6079(4) 0.036(2) Uani 1 1 d . . . . .
O19 O 0.60934(11) 0.7481(4) 0.5259(5) 0.0258(12) Uani 1 1 d D . . . .
O20 O 0.63580(13) 0.2712(5) 0.9559(3) 0.0237(15) Uani 1 1 d . . . . .
O21 O 0.65620(14) 0.8156(6) 0.4517(4) 0.0289(16) Uani 1 1 d . . . . .
O22 O 0.69600(14) 0.8898(6) 0.4271(4) 0.0292(16) Uani 1 1 d . . . . .
O23 O 0.64502(13) 1.0882(6) 0.0957(3) 0.0284(16) Uani 1 1 d . . . . .
O24 O 0.68350(15) 1.1423(7) 0.1401(4) 0.0374(19) Uani 1 1 d . . . . .
O25 O 0.68878(13) 0.5649(6) 0.6185(3) 0.0276(16) Uani 1 1 d . . . . .
O26 O 0.72883(13) 0.6368(6) 0.5929(4) 0.0280(16) Uani 1 1 d . . . . .
O27 O 0.70066(15) 0.3354(7) 0.9156(4) 0.0327(18) Uani 1 1 d . . . . .
O28 O 0.73933(14) 0.4032(6) 0.9547(4) 0.0282(16) Uani 1 1 d . . . . .
O29 O 0.69594(13) 0.6381(6) 0.4555(3) 0.0246(15) Uani 1 1 d . . . . .
O30 O 0.73614(14) 0.6783(6) 0.4178(4) 0.0285(16) Uani 1 1 d . . . . .
O31 O 0.74865(14) 0.3788(7) 0.1356(4) 0.0355(19) Uani 1 1 d . . . . .
O32 O 0.70641(15) 0.3686(7) 0.1061(4) 0.037(2) Uani 1 1 d . . . . .
O33 O 0.63584(14) 0.0203(6) -0.0743(4) 0.0307(17) Uani 1 1 d . . . . .
O34 O 0.67583(14) 0.0983(6) -0.0525(4) 0.0268(16) Uani 1 1 d . . . . .
O35 O 0.64751(14) -0.2248(7) -0.3639(4) 0.0358(19) Uani 1 1 d . . . . .
O36 O 0.68751(13) -0.1863(6) -0.4033(3) 0.0288(16) Uani 1 1 d . . . . .
O42 O 0.72244(14) 0.1662(6) 0.0238(6) 0.0497(18) Uani 1 1 d D . . . .
O43 O 0.59496(14) 0.2373(6) 0.9215(4) 0.0293(17) Uani 1 1 d . . . . .
O44 O 0.44619(12) 0.6873(6) 0.5240(5) 0.0361(14) Uani 1 1 d D . . . .
S1 S 0.51559(5) 0.4478(3) 0.28661(14) 0.0346(7) Uani 1 1 d . . . . .
S2 S 0.56831(6) 0.9091(3) 0.27872(16) 0.0409(8) Uani 1 1 d . . . . .
S3 S 0.53591(6) 0.9992(3) 0.76496(15) 0.0425(8) Uani 1 1 d . . . . .
S4 S 0.62824(5) 0.4606(2) 0.26310(14) 0.0323(6) Uani 1 1 d . . . . .
S5 S 0.59562(5) 0.3763(2) 0.77784(14) 0.0331(6) Uani 1 1 d . . . . .
S6 S 0.68146(5) 1.0097(2) 0.28439(14) 0.0281(6) Uani 1 1 d . . . . .
S7 S 0.70256(5) 0.4583(3) 0.76526(14) 0.0333(6) Uani 1 1 d . . . . .
S8 S 0.73567(5) 0.5305(2) 0.27784(14) 0.0321(6) Uani 1 1 d . . . . .
S9 S 0.64969(5) -0.0915(2) -0.22077(14) 0.0294(6) Uani 1 1 d . . . . .
Nd1 Nd 0.48880(2) 0.80697(3) 0.53209(3) 0.01772(10) Uani 1 1 d . . . . .
Nd2 Nd 0.56276(2) 0.63470(3) 0.52607(3) 0.01610(9) Uani 1 1 d . . . . .
Nd3 Nd 0.65574(2) 0.63834(3) 0.52713(3) 0.01689(9) Uani 1 1 d . . . . .
Nd4 Nd 0.72690(2) 0.81775(3) 0.52384(3) 0.01826(10) Uani 1 1 d . . . . .
Nd5 Nd 0.60610(2) 0.09001(3) 0.02216(3) 0.01784(10) Uani 1 1 d . . . . .
Nd6 Nd 0.67660(2) 0.26959(3) 0.02743(3) 0.01791(9) Uani 1 1 d . . . . .
N1 N 0.5131(6) 1.193(2) 0.5528(15) 0.075(7) Uani 0.49(2) 1 d D U P A 1
C55 C 0.4976(8) 1.091(3) 0.562(2) 0.060(8) Uani 0.49(2) 1 d D U P A 1
H55 H 0.4885 1.0817 0.6072 0.072 Uiso 0.49(2) 1 calc R U P A 1
C56 C 0.5240(8) 1.214(4) 0.477(2) 0.135(13) Uani 0.49(2) 1 d D U P A 1
H56A H 0.5212 1.2956 0.4632 0.162 Uiso 0.49(2) 1 calc R U P A 1
H56B H 0.5148 1.1654 0.4403 0.162 Uiso 0.49(2) 1 calc R U P A 1
C57 C 0.5533(8) 1.187(5) 0.473(3) 0.18(2) Uani 0.49(2) 1 d D U P A 1
H57A H 0.5599 1.2080 0.4236 0.276 Uiso 0.49(2) 1 calc R U P A 1
H57B H 0.5560 1.1044 0.4813 0.276 Uiso 0.49(2) 1 calc R U P A 1
H57C H 0.5624 1.2311 0.5111 0.276 Uiso 0.49(2) 1 calc R U P A 1
C58 C 0.5164(7) 1.261(4) 0.627(2) 0.129(12) Uani 0.49(2) 1 d D U P A 1
H58A H 0.5056 1.2283 0.6665 0.155 Uiso 0.49(2) 1 calc R U P A 1
H58B H 0.5116 1.3433 0.6195 0.155 Uiso 0.49(2) 1 calc R U P A 1
C59 C 0.5470(8) 1.249(5) 0.647(3) 0.17(2) Uani 0.49(2) 1 d D U P A 1
H59A H 0.5510 1.2965 0.6900 0.261 Uiso 0.49(2) 1 calc R U P A 1
H59B H 0.5573 1.2741 0.6041 0.261 Uiso 0.49(2) 1 calc R U P A 1
H59C H 0.5509 1.1680 0.6578 0.261 Uiso 0.49(2) 1 calc R U P A 1
N1' N 0.5075(6) 1.209(2) 0.5321(18) 0.111(9) Uani 0.51(2) 1 d D U P A 2
C55' C 0.5053(8) 1.092(3) 0.558(2) 0.074(10) Uani 0.51(2) 1 d D U P A 2
H55' H 0.5111 1.0714 0.6062 0.088 Uiso 0.51(2) 1 calc R U P A 2
C56' C 0.5105(8) 1.231(4) 0.452(2) 0.128(12) Uani 0.51(2) 1 d D U P A 2
H56C H 0.5193 1.1630 0.4301 0.154 Uiso 0.51(2) 1 calc R U P A 2
H56D H 0.5221 1.2975 0.4459 0.154 Uiso 0.51(2) 1 calc R U P A 2
C57' C 0.4867(8) 1.253(4) 0.407(2) 0.147(16) Uani 0.51(2) 1 d D U P A 2
H57D H 0.4910 1.2508 0.3542 0.177 Uiso 0.51(2) 1 calc R U P A 2
H57E H 0.4798 1.3289 0.4201 0.177 Uiso 0.51(2) 1 calc R U P A 2
H57F H 0.4738 1.1937 0.4184 0.177 Uiso 0.51(2) 1 calc R U P A 2
C58' C 0.5225(8) 1.290(3) 0.581(2) 0.132(12) Uani 0.51(2) 1 d D U P A 2
H58C H 0.5194 1.2705 0.6340 0.159 Uiso 0.51(2) 1 calc R U P A 2
H58D H 0.5167 1.3700 0.5726 0.159 Uiso 0.51(2) 1 calc R U P A 2
C59' C 0.5524(7) 1.280(4) 0.563(3) 0.17(2) Uani 0.51(2) 1 d D U P A 2
H59D H 0.5620 1.3352 0.5935 0.261 Uiso 0.51(2) 1 calc R U P A 2
H59E H 0.5553 1.2959 0.5104 0.261 Uiso 0.51(2) 1 calc R U P A 2
H59F H 0.5583 1.2015 0.5747 0.261 Uiso 0.51(2) 1 calc R U P A 2
O38 O 0.65989(15) 0.4230(6) 0.5063(4) 0.044(2) Uani 1 1 d . U . B 3
N2 N 0.6507(2) 0.2315(8) 0.5314(10) 0.083(3) Uani 1 1 d D U . B 3
C60 C 0.6559(2) 0.3444(10) 0.5518(7) 0.056(3) Uani 1 1 d D U . B 3
H60 H 0.6564 0.3625 0.6033 0.067 Uiso 1 1 calc R U . B 3
C61 C 0.6476(4) 0.1413(16) 0.5931(11) 0.125(7) Uani 1 1 d D U . B 3
H61A H 0.6575 0.0712 0.5797 0.150 Uiso 1 1 calc R U . B 3
H61B H 0.6548 0.1721 0.6401 0.150 Uiso 1 1 calc R U . B 3
C62 C 0.6197(5) 0.110(3) 0.6046(17) 0.214(14) Uani 1 1 d D U . B 3
H62A H 0.6183 0.0543 0.6456 0.256 Uiso 1 1 calc R U . B 3
H62B H 0.6128 0.0752 0.5590 0.256 Uiso 1 1 calc R U . B 3
H624 H 0.6098 0.1791 0.6168 0.256 Uiso 1 1 calc R U . B 3
C63 C 0.6539(4) 0.1937(17) 0.4519(10) 0.110(6) Uani 1 1 d D U . B 3
H63A H 0.6612 0.1148 0.4505 0.132 Uiso 1 1 calc R U . B 3
H63B H 0.6661 0.2459 0.4262 0.132 Uiso 1 1 calc R U . B 3
C64 C 0.6283(5) 0.1955(18) 0.4127(14) 0.152(9) Uani 1 1 d D U . B 3
H64A H 0.6306 0.1701 0.3611 0.228 Uiso 1 1 calc R U . B 3
H64B H 0.6213 0.2740 0.4133 0.228 Uiso 1 1 calc R U . B 3
H64C H 0.6163 0.1435 0.4382 0.228 Uiso 1 1 calc R U . B 3
N3 N 0.7255(9) 1.222(3) 0.5219(15) 0.054(8) Uani 0.40(2) 1 d D U P C 4
C65 C 0.7262(10) 1.104(2) 0.5047(17) 0.043(10) Uani 0.40(2) 1 d D U P C 4
H65 H 0.7326 1.0821 0.4573 0.052 Uiso 0.40(2) 1 calc R U P C 4
C66 C 0.7269(8) 1.256(4) 0.6012(16) 0.071(10) Uani 0.40(2) 1 d D U P C 4
H66A H 0.7180 1.1974 0.6320 0.085 Uiso 0.40(2) 1 calc R U P C 4
H66B H 0.7180 1.3305 0.6084 0.085 Uiso 0.40(2) 1 calc R U P C 4
C67 C 0.7553(9) 1.267(6) 0.627(3) 0.129(19) Uani 0.40(2) 1 d D U P C 4
H67A H 0.7557 1.2876 0.6801 0.194 Uiso 0.40(2) 1 calc R U P C 4
H67B H 0.7639 1.3271 0.5981 0.194 Uiso 0.40(2) 1 calc R U P C 4
H67C H 0.7642 1.1933 0.6198 0.194 Uiso 0.40(2) 1 calc R U P C 4
C68 C 0.7303(10) 1.309(3) 0.4625(19) 0.072(12) Uani 0.40(2) 1 d D U P C 4
H68A H 0.7447 1.3602 0.4779 0.087 Uiso 0.40(2) 1 calc R U P C 4
H68B H 0.7148 1.3579 0.4564 0.087 Uiso 0.40(2) 1 calc R U P C 4
C69 C 0.7370(13) 1.253(5) 0.388(2) 0.127(19) Uani 0.40(2) 1 d D U P C 4
H69A H 0.7433 1.3125 0.3531 0.191 Uiso 0.40(2) 1 calc R U P C 4
H69B H 0.7216 1.2168 0.3669 0.191 Uiso 0.40(2) 1 calc R U P C 4
H69C H 0.7504 1.1952 0.3951 0.191 Uiso 0.40(2) 1 calc R U P C 4
N3' N 0.7202(6) 1.221(2) 0.5289(12) 0.069(7) Uani 0.60(2) 1 d D U P C 5
C65' C 0.7183(7) 1.1073(17) 0.5030(14) 0.055(9) Uani 0.60(2) 1 d D U P C 5
H65' H 0.7165 1.0925 0.4513 0.066 Uiso 0.60(2) 1 calc R U P C 5
C66' C 0.7137(6) 1.242(2) 0.6088(12) 0.073(7) Uani 0.60(2) 1 d D U P C 5
H66C H 0.7020 1.1808 0.6272 0.087 Uiso 0.60(2) 1 calc R U P C 5
H66D H 0.7048 1.3170 0.6139 0.087 Uiso 0.60(2) 1 calc R U P C 5
C67' C 0.7391(7) 1.243(4) 0.6554(15) 0.101(11) Uani 0.60(2) 1 d D U P C 5
H67D H 0.7350 1.2578 0.7077 0.152 Uiso 0.60(2) 1 calc R U P C 5
H67E H 0.7506 1.3027 0.6366 0.152 Uiso 0.60(2) 1 calc R U P C 5
H67F H 0.7476 1.1674 0.6511 0.152 Uiso 0.60(2) 1 calc R U P C 5
C68' C 0.7223(6) 1.317(2) 0.4755(16) 0.085(8) Uani 0.60(2) 1 d D U P C 5
H68C H 0.7099 1.3786 0.4891 0.102 Uiso 0.60(2) 1 calc R U P C 5
H68D H 0.7179 1.2898 0.4248 0.102 Uiso 0.60(2) 1 calc R U P C 5
C69' C 0.7506(5) 1.367(3) 0.476(2) 0.134(14) Uani 0.60(2) 1 d D U P C 5
H69D H 0.7521 1.4288 0.4395 0.201 Uiso 0.60(2) 1 calc R U P C 5
H69E H 0.7629 1.3054 0.4644 0.201 Uiso 0.60(2) 1 calc R U P C 5
H69F H 0.7545 1.3978 0.5260 0.201 Uiso 0.60(2) 1 calc R U P C 5
O40 O 0.66748(14) 0.4797(6) 0.0060(4) 0.0418(19) Uani 1 1 d . U . D 6
N4 N 0.6681(2) 0.6722(7) 0.0369(8) 0.073(3) Uani 1 1 d D U . D 6
C70 C 0.6682(2) 0.5577(9) 0.0540(7) 0.052(3) Uani 1 1 d D U . D 6
H70 H 0.6687 0.5360 0.1050 0.063 Uiso 1 1 calc R U . D 6
C71 C 0.6714(4) 0.7645(14) 0.0934(10) 0.103(6) Uani 1 1 d D U . D 6
H71A H 0.6550 0.8068 0.0984 0.124 Uiso 1 1 calc R U . D 6
H71B H 0.6845 0.8197 0.0749 0.124 Uiso 1 1 calc R U . D 6
C72 C 0.6797(6) 0.723(2) 0.1702(12) 0.170(11) Uani 1 1 d D U . D 6
H72A H 0.6813 0.7891 0.2037 0.255 Uiso 1 1 calc R U . D 6
H72B H 0.6963 0.6833 0.1665 0.255 Uiso 1 1 calc R U . D 6
H72C H 0.6667 0.6697 0.1898 0.255 Uiso 1 1 calc R U . D 6
C73 C 0.6636(4) 0.7081(14) -0.0430(9) 0.089(5) Uani 1 1 d D U . D 6
H73A H 0.6548 0.7837 -0.0445 0.107 Uiso 1 1 calc R U . D 6
H73B H 0.6525 0.6508 -0.0683 0.107 Uiso 1 1 calc R U . D 6
C74 C 0.6896(4) 0.716(2) -0.0832(14) 0.162(11) Uani 1 1 d D U . D 6
H74A H 0.6868 0.7385 -0.1352 0.242 Uiso 1 1 calc R U . D 6
H74B H 0.6983 0.6413 -0.0814 0.242 Uiso 1 1 calc R U . D 6
H74C H 0.7004 0.7742 -0.0587 0.242 Uiso 1 1 calc R U . D 6
N5 N 0.5827(9) -0.293(4) 0.031(2) 0.119(12) Uani 0.38(2) 1 d D U P E 7
C75 C 0.6021(8) -0.213(2) 0.064(2) 0.078(8) Uani 0.38(2) 1 d D U P E 7
H75 H 0.6105 -0.2306 0.1096 0.094 Uiso 0.38(2) 1 calc R U P E 7
C76 C 0.5747(11) -0.296(6) -0.046(2) 0.148(16) Uani 0.38(2) 1 d D U P E 7
H76A H 0.5842 -0.3592 -0.0707 0.177 Uiso 0.38(2) 1 calc R U P E 7
H76B H 0.5808 -0.2231 -0.0693 0.177 Uiso 0.38(2) 1 calc R U P E 7
C77 C 0.5456(12) -0.310(8) -0.067(4) 0.21(3) Uani 0.38(2) 1 d D U P E 7
H77A H 0.5438 -0.3112 -0.1213 0.319 Uiso 0.38(2) 1 calc R U P E 7
H77B H 0.5358 -0.2447 -0.0468 0.319 Uiso 0.38(2) 1 calc R U P E 7
H77C H 0.5391 -0.3818 -0.0460 0.319 Uiso 0.38(2) 1 calc R U P E 7
C78 C 0.5651(13) -0.367(6) 0.076(3) 0.165(17) Uani 0.38(2) 1 d D U P E 7
H78A H 0.5677 -0.4496 0.0658 0.198 Uiso 0.38(2) 1 calc R U P E 7
H78B H 0.5468 -0.3466 0.0675 0.198 Uiso 0.38(2) 1 calc R U P E 7
C79 C 0.5737(15) -0.335(7) 0.158(3) 0.17(2) Uani 0.38(2) 1 d D U P E 7
H79A H 0.5695 -0.3982 0.1917 0.256 Uiso 0.38(2) 1 calc R U P E 7
H79B H 0.5647 -0.2647 0.1741 0.256 Uiso 0.38(2) 1 calc R U P E 7
H79C H 0.5924 -0.3212 0.1588 0.256 Uiso 0.38(2) 1 calc R U P E 7
N5' N 0.5894(6) -0.310(2) 0.0417(16) 0.126(9) Uani 0.62(2) 1 d D U P E 8
C75' C 0.5922(6) -0.189(2) 0.0607(18) 0.110(9) Uani 0.62(2) 1 d D U P E 8
H75' H 0.5818 -0.1589 0.0996 0.132 Uiso 0.62(2) 1 calc R U P E 8
C76' C 0.5992(8) -0.365(3) -0.0280(18) 0.166(13) Uani 0.62(2) 1 d D U P E 8
H76C H 0.6024 -0.4466 -0.0163 0.199 Uiso 0.62(2) 1 calc R U P E 8
H76D H 0.6163 -0.3294 -0.0385 0.199 Uiso 0.62(2) 1 calc R U P E 8
C77' C 0.5844(10) -0.362(4) -0.099(2) 0.20(2) Uani 0.62(2) 1 d D U P E 8
H77D H 0.5869 -0.4345 -0.1260 0.298 Uiso 0.62(2) 1 calc R U P E 8
H77E H 0.5904 -0.2977 -0.1301 0.298 Uiso 0.62(2) 1 calc R U P E 8
H77F H 0.5660 -0.3515 -0.0883 0.298 Uiso 0.62(2) 1 calc R U P E 8
C78' C 0.5849(8) -0.404(3) 0.096(2) 0.159(12) Uani 0.62(2) 1 d D U P E 8
H78C H 0.5964 -0.3967 0.1396 0.191 Uiso 0.62(2) 1 calc R U P E 8
H78D H 0.5877 -0.4805 0.0727 0.191 Uiso 0.62(2) 1 calc R U P E 8
C79' C 0.5560(8) -0.388(4) 0.119(3) 0.191(18) Uani 0.62(2) 1 d D U P E 8
H79D H 0.5538 -0.4122 0.1710 0.286 Uiso 0.62(2) 1 calc R U P E 8
H79E H 0.5450 -0.4357 0.0870 0.286 Uiso 0.62(2) 1 calc R U P E 8
H79F H 0.5512 -0.3071 0.1139 0.286 Uiso 0.62(2) 1 calc R U P E 8
O37 O 0.49574(15) 1.0181(6) 0.5150(6) 0.051(2) Uani 1 1 d . U . . .
O39 O 0.71893(16) 1.0265(6) 0.5480(4) 0.046(2) Uani 1 1 d D . . . .
O41 O 0.60675(15) -0.1255(6) 0.0298(9) 0.068(2) Uani 1 1 d D U . . .
H19A H 0.6135(18) 0.778(7) 0.568(3) 0.027(19) Uiso 1 1 d D . . . .
H19B H 0.6063(19) 0.802(6) 0.494(3) 0.027(19) Uiso 1 1 d D . . . .
H42B H 0.7287(7) 0.148(12) 0.067(3) 0.09(3) Uiso 1 1 d D . . . .
H44A H 0.437(2) 0.684(13) 0.484(4) 0.06(3) Uiso 1 1 d D . . . .
H44B H 0.436(2) 0.697(13) 0.562(4) 0.06(3) Uiso 1 1 d D . . . .
H42A H 0.7299(15) 0.126(6) -0.011(4) 0.09(3) Uiso 1 1 d 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
C1 O2 1.236(12) . ?
C1 O1 1.266(13) . ?
C1 C2 1.480(13) . ?
C2 C3 1.346(14) . ?
C2 S1 1.702(10) . ?
C3 C4 1.412(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.341(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.473(14) . ?
C5 S1 1.692(10) . ?
C6 O3 1.243(13) . ?
C6 O4 1.256(12) . ?
C7 O5 1.244(12) . ?
C7 O6 1.250(13) . ?
C7 C8 1.491(14) . ?
C7 Nd2 2.964(10) . ?
C8 C9 1.344(15) . ?
C8 S2 1.712(10) . ?
C9 C10 1.407(14) . ?
C9 H9 0.9300 . ?
C10 C11 1.353(16) . ?
C10 H10 0.9300 . ?
C11 C12 1.485(13) . ?
C11 S2 1.694(11) . ?
C12 O7 1.234(12) . ?
C12 O8 1.248(13) . ?
C13 O9 1.247(13) . ?
C13 O10 1.264(13) . ?
C13 C14 1.465(14) . ?
C14 C15 1.342(15) . ?
C14 S3 1.698(10) . ?
C15 C16 1.394(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.355(16) . ?
C16 H16 0.9300 . ?
C17 C18 1.490(14) . ?
C17 S3 1.688(11) . ?
C18 O11 1.255(14) . ?
C18 O12 1.255(14) . ?
C19 O14 1.241(14) . ?
C19 O13 1.245(14) . ?
C19 C20 1.499(15) . ?
C20 C21 1.338(15) . ?
C20 S4 1.711(11) . ?
C21 C22 1.409(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.346(14) . ?
C22 H22 0.9300 . ?
C23 C24 1.500(14) . ?
C23 S4 1.712(10) . ?
C24 O16 1.231(14) . ?
C24 O15 1.289(13) . ?
C25 O18 1.241(13) . ?
C25 O17 1.261(13) . ?
C25 C26 1.478(15) . ?
C26 C27 1.346(15) . ?
C26 S5 1.715(11) . ?
C27 C28 1.401(13) . ?
C27 H27 0.9300 . ?
C28 C29 1.351(14) . ?
C28 H28 0.9300 . ?
C29 C30 1.452(13) . ?
C29 S5 1.720(9) . ?
C30 O20 1.258(12) . ?
C30 O43 1.268(13) . ?
C30 Nd5 3.032(10) 1_556 ?
C31 O21 1.242(12) . ?
C31 O22 1.259(13) . ?
C31 C32 1.494(13) . ?
C32 C33 1.363(14) . ?
C32 S6 1.704(10) . ?
C33 C34 1.423(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.344(14) . ?
C34 H34 0.9300 . ?
C35 C36 1.473(14) . ?
C35 S6 1.707(10) . ?
C36 O24 1.240(13) . ?
C36 O23 1.272(12) . ?
C36 Nd6 3.041(11) 1_565 ?
C37 O26 1.248(13) . ?
C37 O25 1.265(13) . ?
C37 C38 1.480(13) . ?
C38 C39 1.359(14) . ?
C38 S7 1.706(10) . ?
C39 C40 1.411(14) . ?
C39 H39 0.9300 . ?
C40 C41 1.341(15) . ?
C40 H40 0.9300 . ?
C41 C42 1.498(14) . ?
C41 S7 1.701(11) . ?
C42 O27 1.230(13) . ?
C42 O28 1.259(12) . ?
C43 O30 1.250(13) . ?
C43 O29 1.267(12) . ?
C43 C44 1.468(13) . ?
C43 Nd4 3.040(10) . ?
C44 C45 1.347(14) . ?
C44 S8 1.709(10) . ?
C45 C46 1.403(13) . ?
C45 H45 0.9300 . ?
C46 C47 1.349(14) . ?
C46 H46 0.9300 . ?
C47 C48 1.495(14) . ?
C47 S8 1.703(10) . ?
C48 O31 1.216(13) . ?
C48 O32 1.267(13) . ?
C49 O33 1.247(13) . ?
C49 O34 1.262(13) . ?
C49 C50 1.510(13) . ?
C50 C51 1.356(14) . ?
C50 S9 1.697(10) . ?
C51 C52 1.395(13) . ?
C51 H51 0.9300 . ?
C52 C53 1.368(14) . ?
C52 H52 0.9300 . ?
C53 C54 1.472(14) . ?
C53 S9 1.700(10) . ?
C54 O36 1.243(12) . ?
C54 O35 1.252(13) . ?
C54 Nd3 3.027(11) 1_544 ?
O1 Nd2 2.416(6) . ?
O2 Nd1 2.367(6) . ?
O3 Nd1 2.431(6) 2_664 ?
O4 Nd2 2.324(7) 2_664 ?
O5 Nd1 2.495(6) . ?
O5 Nd2 2.767(7) . ?
O6 Nd2 2.452(7) . ?
O7 Nd1 2.375(7) 2_674 ?
O8 Nd5 2.415(6) 1_565 ?
O9 Nd1 2.490(7) . ?
O10 Nd2 2.360(6) . ?
O11 Nd1 2.451(7) 2_675 ?
O12 Nd5 2.322(7) 1_566 ?
O13 Nd2 2.340(6) . ?
O14 Nd3 2.451(7) . ?
O15 Nd5 2.406(6) . ?
O16 Nd6 2.512(7) . ?
O17 Nd2 2.457(7) . ?
O18 Nd3 2.341(7) . ?
O19 Nd3 2.668(6) . ?
O19 Nd2 2.695(6) . ?
O19 H19A 0.85(3) . ?
O19 H19B 0.85(3) . ?
O20 Nd6 2.426(6) 1_556 ?
O20 Nd5 2.807(6) 1_556 ?
O21 Nd3 2.413(6) . ?
O22 Nd4 2.457(6) . ?
O23 Nd5 2.364(6) 1_565 ?
O23 Nd6 2.876(7) 1_565 ?
O24 Nd6 2.480(7) 1_565 ?
O25 Nd3 2.470(6) . ?
O26 Nd4 2.392(6) . ?
O27 Nd6 2.435(7) 1_556 ?
O28 Nd4 2.318(7) 3_645 ?
O29 Nd3 2.400(6) . ?
O29 Nd4 2.845(7) . ?
O30 Nd4 2.494(6) . ?
O31 Nd4 2.429(7) 3_644 ?
O32 Nd6 2.341(7) . ?
O33 Nd5 2.408(6) . ?
O34 Nd6 2.403(6) . ?
O35 Nd3 2.505(7) 1_544 ?
O36 Nd4 2.378(6) 1_544 ?
O36 Nd3 2.843(7) 1_544 ?
O42 Nd6 2.610(6) . ?
O42 H42B 0.85(3) . ?
O42 H42A 0.85(3) . ?
O43 Nd5 2.502(6) 1_556 ?
O44 Nd1 2.561(6) . ?
O44 H44A 0.86(3) . ?
O44 H44B 0.85(3) . ?
Nd1 O7 2.375(7) 2_675 ?
Nd1 O3 2.431(6) 2_665 ?
Nd1 O37 2.444(7) . ?
Nd1 O11 2.451(7) 2_674 ?
Nd2 O4 2.324(7) 2_665 ?
Nd3 O38 2.484(7) . ?
Nd3 O35 2.505(7) 1_566 ?
Nd3 O36 2.843(7) 1_566 ?
Nd3 C54 3.027(11) 1_566 ?
Nd4 O28 2.318(7) 3_654 ?
Nd4 O36 2.378(6) 1_566 ?
Nd4 O31 2.429(7) 3_655 ?
Nd4 O39 2.445(7) . ?
Nd5 O12 2.322(7) 1_544 ?
Nd5 O23 2.364(6) 1_545 ?
Nd5 O8 2.416(6) 1_545 ?
Nd5 O41 2.454(6) . ?
Nd5 O43 2.503(6) 1_554 ?
Nd5 O20 2.807(6) 1_554 ?
Nd5 C30 3.032(10) 1_554 ?
Nd6 O20 2.426(6) 1_554 ?
Nd6 O27 2.435(7) 1_554 ?
Nd6 O40 2.463(6) . ?
Nd6 O24 2.480(7) 1_545 ?
Nd6 O23 2.877(7) 1_545 ?
Nd6 C36 3.041(11) 1_545 ?
N1 C55 1.40(2) . ?
N1 C56 1.47(2) . ?
N1 C58 1.52(2) . ?
C55 O37 1.18(3) . ?
C55 H55 0.9300 . ?
C56 C57 1.52(3) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C59 1.60(3) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
N1' C55' 1.41(2) . ?
N1' C56' 1.44(3) . ?
N1' C58' 1.47(2) . ?
C55' O37 1.23(3) . ?
C55' H55' 0.9300 . ?
C56' C57' 1.46(3) . ?
C56' H56C 0.9700 . ?
C56' H56D 0.9700 . ?
C57' H57D 0.9600 . ?
C57' H57E 0.9600 . ?
C57' H57F 0.9600 . ?
C58' C59' 1.55(3) . ?
C58' H58C 0.9700 . ?
C58' H58D 0.9700 . ?
C59' H59D 0.9600 . ?
C59' H59E 0.9600 . ?
C59' H59F 0.9600 . ?
O38 C60 1.217(12) . ?
N2 C60 1.358(13) . ?
N2 C63 1.472(18) . ?
N2 C61 1.502(17) . ?
C60 H60 0.9300 . ?
C61 C62 1.48(2) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H624 0.9600 . ?
C63 C64 1.47(2) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
N3 C65 1.38(2) . ?
N3 C66 1.45(2) . ?
N3 C68 1.46(2) . ?
C65 O39 1.22(2) . ?
C65 H65 0.9300 . ?
C66 C67 1.52(3) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 C69 1.50(3) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
N3' C65' 1.370(19) . ?
N3' C68' 1.45(2) . ?
N3' C66' 1.47(2) . ?
C65' O39 1.213(18) . ?
C65' H65' 0.9300 . ?
C66' C67' 1.53(2) . ?
C66' H66C 0.9700 . ?
C66' H66D 0.9700 . ?
C67' H67D 0.9600 . ?
C67' H67E 0.9600 . ?
C67' H67F 0.9600 . ?
C68' C69' 1.55(2) . ?
C68' H68C 0.9700 . ?
C68' H68D 0.9700 . ?
C69' H69D 0.9600 . ?
C69' H69E 0.9600 . ?
C69' H69F 0.9600 . ?
O40 C70 1.226(12) . ?
N4 C70 1.336(12) . ?
N4 C71 1.456(15) . ?
N4 C73 1.483(17) . ?
C70 H70 0.9300 . ?
C71 C72 1.491(19) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 C74 1.50(2) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
N5 C76 1.43(2) . ?
N5 C78 1.46(3) . ?
N5 C75 1.46(2) . ?
C75 O41 1.19(2) . ?
C75 H75 0.9300 . ?
C76 C77 1.53(3) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 C79 1.55(3) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
N5' C75' 1.42(2) . ?
N5' C78' 1.46(2) . ?
N5' C76' 1.46(2) . ?
C75' O41 1.17(2) . ?
C75' H75' 0.9300 . ?
C76' C77' 1.47(3) . ?
C76' H76C 0.9700 . ?
C76' H76D 0.9700 . ?
C77' H77D 0.9600 . ?
C77' H77E 0.9600 . ?
C77' H77F 0.9600 . ?
C78' C79' 1.53(3) . ?
C78' H78C 0.9700 . ?
C78' H78D 0.9700 . ?
C79' H79D 0.9600 . ?
C79' H79E 0.9600 . ?
C79' H79F 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 C1 O1 126.6(9) . . ?
O2 C1 C2 115.7(10) . . ?
O1 C1 C2 117.7(9) . . ?
C3 C2 C1 126.6(10) . . ?
C3 C2 S1 110.8(7) . . ?
C1 C2 S1 122.6(8) . . ?
C2 C3 C4 113.6(10) . . ?
C2 C3 H3 123.2 . . ?
C4 C3 H3 123.2 . . ?
C5 C4 C3 111.2(10) . . ?
C5 C4 H4 124.4 . . ?
C3 C4 H4 124.4 . . ?
C4 C5 C6 126.2(10) . . ?
C4 C5 S1 112.8(8) . . ?
C6 C5 S1 121.1(8) . . ?
O3 C6 O4 124.1(9) . . ?
O3 C6 C5 117.2(10) . . ?
O4 C6 C5 118.6(10) . . ?
O5 C7 O6 122.9(9) . . ?
O5 C7 C8 119.2(10) . . ?
O6 C7 C8 117.9(9) . . ?
O5 C7 Nd2 68.8(5) . . ?
O6 C7 Nd2 54.2(5) . . ?
C8 C7 Nd2 170.8(8) . . ?
C9 C8 C7 129.1(10) . . ?
C9 C8 S2 111.5(8) . . ?
C7 C8 S2 119.3(9) . . ?
C8 C9 C10 112.8(10) . . ?
C8 C9 H9 123.6 . . ?
C10 C9 H9 123.6 . . ?
C11 C10 C9 112.2(11) . . ?
C11 C10 H10 123.9 . . ?
C9 C10 H10 123.9 . . ?
C10 C11 C12 125.8(10) . . ?
C10 C11 S2 112.0(8) . . ?
C12 C11 S2 122.2(9) . . ?
O7 C12 O8 125.1(9) . . ?
O7 C12 C11 117.2(10) . . ?
O8 C12 C11 117.6(9) . . ?
O9 C13 O10 126.3(10) . . ?
O9 C13 C14 118.0(10) . . ?
O10 C13 C14 115.8(10) . . ?
C15 C14 C13 127.7(10) . . ?
C15 C14 S3 110.7(8) . . ?
C13 C14 S3 121.6(8) . . ?
C14 C15 C16 112.9(10) . . ?
C14 C15 H15 123.6 . . ?
C16 C15 H15 123.6 . . ?
C17 C16 C15 113.2(10) . . ?
C17 C16 H16 123.4 . . ?
C15 C16 H16 123.4 . . ?
C16 C17 C18 127.3(11) . . ?
C16 C17 S3 110.3(8) . . ?
C18 C17 S3 122.0(9) . . ?
O11 C18 O12 125.8(10) . . ?
O11 C18 C17 117.7(11) . . ?
O12 C18 C17 116.4(11) . . ?
O14 C19 O13 127.0(10) . . ?
O14 C19 C20 117.6(10) . . ?
O13 C19 C20 115.4(11) . . ?
C21 C20 C19 127.5(10) . . ?
C21 C20 S4 111.4(8) . . ?
C19 C20 S4 120.9(9) . . ?
C20 C21 C22 114.1(10) . . ?
C20 C21 H21 122.9 . . ?
C22 C21 H21 122.9 . . ?
C23 C22 C21 110.9(10) . . ?
C23 C22 H22 124.6 . . ?
C21 C22 H22 124.6 . . ?
C22 C23 C24 129.0(10) . . ?
C22 C23 S4 112.9(8) . . ?
C24 C23 S4 117.9(8) . . ?
O16 C24 O15 126.3(10) . . ?
O16 C24 C23 119.6(10) . . ?
O15 C24 C23 114.1(11) . . ?
O18 C25 O17 124.0(10) . . ?
O18 C25 C26 115.9(10) . . ?
O17 C25 C26 120.1(10) . . ?
C27 C26 C25 124.6(10) . . ?
C27 C26 S5 110.6(8) . . ?
C25 C26 S5 124.8(8) . . ?
C26 C27 C28 114.1(10) . . ?
C26 C27 H27 122.9 . . ?
C28 C27 H27 122.9 . . ?
C29 C28 C27 112.3(10) . . ?
C29 C28 H28 123.8 . . ?
C27 C28 H28 123.8 . . ?
C28 C29 C30 127.1(9) . . ?
C28 C29 S5 111.2(7) . . ?
C30 C29 S5 121.7(8) . . ?
O20 C30 O43 120.8(9) . . ?
O20 C30 C29 120.6(10) . . ?
O43 C30 C29 118.5(9) . . ?
O20 C30 Nd5 67.7(5) . 1_556 ?
O43 C30 Nd5 53.8(5) . 1_556 ?
C29 C30 Nd5 167.2(7) . 1_556 ?
O21 C31 O22 126.7(9) . . ?
O21 C31 C32 117.0(10) . . ?
O22 C31 C32 116.3(9) . . ?
C33 C32 C31 126.2(10) . . ?
C33 C32 S6 112.5(7) . . ?
C31 C32 S6 121.2(8) . . ?
C32 C33 C34 111.3(9) . . ?
C32 C33 H33 124.4 . . ?
C34 C33 H33 124.4 . . ?
C35 C34 C33 112.7(9) . . ?
C35 C34 H34 123.6 . . ?
C33 C34 H34 123.6 . . ?
C34 C35 C36 128.5(9) . . ?
C34 C35 S6 112.3(7) . . ?
C36 C35 S6 119.1(8) . . ?
O24 C36 O23 121.7(10) . . ?
O24 C36 C35 120.0(9) . . ?
O23 C36 C35 118.2(10) . . ?
O24 C36 Nd6 52.1(5) . 1_565 ?
O23 C36 Nd6 70.4(6) . 1_565 ?
C35 C36 Nd6 168.0(8) . 1_565 ?
O26 C37 O25 126.0(9) . . ?
O26 C37 C38 116.6(10) . . ?
O25 C37 C38 117.3(10) . . ?
C39 C38 C37 127.7(10) . . ?
C39 C38 S7 112.1(7) . . ?
C37 C38 S7 120.1(8) . . ?
C38 C39 C40 111.7(10) . . ?
C38 C39 H39 124.2 . . ?
C40 C39 H39 124.2 . . ?
C41 C40 C39 112.7(10) . . ?
C41 C40 H40 123.6 . . ?
C39 C40 H40 123.6 . . ?
C40 C41 C42 127.3(10) . . ?
C40 C41 S7 112.4(8) . . ?
C42 C41 S7 120.2(8) . . ?
O27 C42 O28 126.2(10) . . ?
O27 C42 C41 119.3(10) . . ?
O28 C42 C41 114.5(10) . . ?
O30 C43 O29 121.5(9) . . ?
O30 C43 C44 119.6(9) . . ?
O29 C43 C44 118.9(10) . . ?
O30 C43 Nd4 52.9(5) . . ?
O29 C43 Nd4 69.1(5) . . ?
C44 C43 Nd4 170.0(7) . . ?
C45 C44 C43 127.5(9) . . ?
C45 C44 S8 111.9(7) . . ?
C43 C44 S8 120.6(8) . . ?
C44 C45 C46 112.2(9) . . ?
C44 C45 H45 123.9 . . ?
C46 C45 H45 123.9 . . ?
C47 C46 C45 113.1(10) . . ?
C47 C46 H46 123.5 . . ?
C45 C46 H46 123.5 . . ?
C46 C47 C48 126.1(10) . . ?
C46 C47 S8 111.5(8) . . ?
C48 C47 S8 122.3(8) . . ?
O31 C48 O32 125.9(11) . . ?
O31 C48 C47 120.8(10) . . ?
O32 C48 C47 113.2(11) . . ?
O33 C49 O34 127.6(10) . . ?
O33 C49 C50 117.3(9) . . ?
O34 C49 C50 115.1(10) . . ?
C51 C50 C49 126.9(10) . . ?
C51 C50 S9 112.9(7) . . ?
C49 C50 S9 120.2(8) . . ?
C50 C51 C52 111.3(10) . . ?
C50 C51 H51 124.3 . . ?
C52 C51 H51 124.3 . . ?
C53 C52 C51 113.3(10) . . ?
C53 C52 H52 123.3 . . ?
C51 C52 H52 123.3 . . ?
C52 C53 C54 128.2(9) . . ?
C52 C53 S9 111.1(7) . . ?
C54 C53 S9 120.7(8) . . ?
O36 C54 O35 122.9(10) . . ?
O36 C54 C53 119.4(10) . . ?
O35 C54 C53 117.7(9) . . ?
O36 C54 Nd3 69.6(6) . 1_544 ?
O35 C54 Nd3 54.0(5) . 1_544 ?
C53 C54 Nd3 166.9(8) . 1_544 ?
C1 O1 Nd2 127.8(6) . . ?
C1 O2 Nd1 146.5(7) . . ?
C6 O3 Nd1 115.7(6) . 2_664 ?
C6 O4 Nd2 168.7(8) . 2_664 ?
C7 O5 Nd1 165.7(7) . . ?
C7 O5 Nd2 86.5(6) . . ?
Nd1 O5 Nd2 107.3(2) . . ?
C7 O6 Nd2 101.3(6) . . ?
C12 O7 Nd1 170.8(8) . 2_674 ?
C12 O8 Nd5 132.4(6) . 1_565 ?
C13 O9 Nd1 144.0(7) . . ?
C13 O10 Nd2 133.1(7) . . ?
C18 O11 Nd1 122.8(7) . 2_675 ?
C18 O12 Nd5 143.3(7) . 1_566 ?
C19 O13 Nd2 141.9(8) . . ?
C19 O14 Nd3 130.6(7) . . ?
C24 O15 Nd5 131.8(7) . . ?
C24 O16 Nd6 139.7(7) . . ?
C25 O17 Nd2 128.3(7) . . ?
C25 O18 Nd3 169.6(8) . . ?
Nd3 O19 Nd2 123.55(18) . . ?
Nd3 O19 H19A 88(6) . . ?
Nd2 O19 H19A 114(7) . . ?
Nd3 O19 H19B 120(6) . . ?
Nd2 O19 H19B 101(7) . . ?
H19A O19 H19B 110(4) . . ?
C30 O20 Nd6 168.4(7) . 1_556 ?
C30 O20 Nd5 87.8(6) . 1_556 ?
Nd6 O20 Nd5 103.8(2) 1_556 1_556 ?
C31 O21 Nd3 137.1(7) . . ?
C31 O22 Nd4 134.7(6) . . ?
C36 O23 Nd5 167.7(7) . 1_565 ?
C36 O23 Nd6 84.9(6) . 1_565 ?
Nd5 O23 Nd6 103.4(2) 1_565 1_565 ?
C36 O24 Nd6 104.7(6) . 1_565 ?
C37 O25 Nd3 137.8(6) . . ?
C37 O26 Nd4 134.0(7) . . ?
C42 O27 Nd6 134.0(7) . 1_556 ?
C42 O28 Nd4 146.3(7) . 3_645 ?
C43 O29 Nd3 169.1(7) . . ?
C43 O29 Nd4 86.3(6) . . ?
Nd3 O29 Nd4 104.4(2) . . ?
C43 O30 Nd4 103.5(6) . . ?
C48 O31 Nd4 134.5(7) . 3_644 ?
C48 O32 Nd6 161.8(8) . . ?
C49 O33 Nd5 134.3(6) . . ?
C49 O34 Nd6 137.3(7) . . ?
C54 O35 Nd3 102.2(6) . 1_544 ?
C54 O36 Nd4 168.6(7) . 1_544 ?
C54 O36 Nd3 86.2(6) . 1_544 ?
Nd4 O36 Nd3 105.0(2) 1_544 1_544 ?
Nd6 O42 H42B 115(5) . . ?
Nd6 O42 H42A 131(8) . . ?
H42B O42 H42A 110(5) . . ?
C30 O43 Nd5 102.0(6) . 1_556 ?
Nd1 O44 H44A 123(10) . . ?
Nd1 O44 H44B 114(9) . . ?
H44A O44 H44B 107(4) . . ?
C5 S1 C2 91.7(5) . . ?
C11 S2 C8 91.5(5) . . ?
C17 S3 C14 92.8(5) . . ?
C20 S4 C23 90.7(5) . . ?
C26 S5 C29 91.7(5) . . ?
C32 S6 C35 91.2(5) . . ?
C41 S7 C38 91.0(5) . . ?
C47 S8 C44 91.3(5) . . ?
C50 S9 C53 91.4(5) . . ?
O2 Nd1 O7 137.9(3) . 2_675 ?
O2 Nd1 O3 82.1(3) . 2_665 ?
O7 Nd1 O3 74.5(3) 2_675 2_665 ?
O2 Nd1 O37 138.8(3) . . ?
O7 Nd1 O37 77.9(3) 2_675 . ?
O3 Nd1 O37 136.2(3) 2_665 . ?
O2 Nd1 O11 81.4(3) . 2_674 ?
O7 Nd1 O11 99.1(3) 2_675 2_674 ?
O3 Nd1 O11 146.1(3) 2_665 2_674 ?
O37 Nd1 O11 71.2(3) . 2_674 ?
O2 Nd1 O9 119.6(2) . . ?
O7 Nd1 O9 86.9(2) 2_675 . ?
O3 Nd1 O9 73.8(2) 2_665 . ?
O37 Nd1 O9 71.4(3) . . ?
O11 Nd1 O9 139.9(3) 2_674 . ?
O2 Nd1 O5 68.7(2) . . ?
O7 Nd1 O5 153.3(3) 2_675 . ?
O3 Nd1 O5 114.3(2) 2_665 . ?
O37 Nd1 O5 79.3(2) . . ?
O11 Nd1 O5 86.6(2) 2_674 . ?
O9 Nd1 O5 72.7(2) . . ?
O2 Nd1 O44 68.0(2) . . ?
O7 Nd1 O44 71.5(3) 2_675 . ?
O3 Nd1 O44 71.3(3) 2_665 . ?
O37 Nd1 O44 129.6(2) . . ?
O11 Nd1 O44 75.1(3) 2_674 . ?
O9 Nd1 O44 142.6(3) . . ?
O5 Nd1 O44 134.9(2) . . ?
O4 Nd2 O13 139.3(3) 2_665 . ?
O4 Nd2 O10 77.6(3) 2_665 . ?
O13 Nd2 O10 137.4(2) . . ?
O4 Nd2 O1 80.4(2) 2_665 . ?
O13 Nd2 O1 79.4(2) . . ?
O10 Nd2 O1 138.5(2) . . ?
O4 Nd2 O6 132.4(2) 2_665 . ?
O13 Nd2 O6 79.0(3) . . ?
O10 Nd2 O6 86.8(3) . . ?
O1 Nd2 O6 82.7(3) . . ?
O4 Nd2 O17 78.6(2) 2_665 . ?
O13 Nd2 O17 82.7(2) . . ?
O10 Nd2 O17 87.4(3) . . ?
O1 Nd2 O17 121.9(3) . . ?
O6 Nd2 O17 145.9(2) . . ?
O4 Nd2 O19 139.0(2) 2_665 . ?
O13 Nd2 O19 72.5(2) . . ?
O10 Nd2 O19 65.2(2) . . ?
O1 Nd2 O19 139.6(3) . . ?
O6 Nd2 O19 64.2(3) . . ?
O17 Nd2 O19 83.0(2) . . ?
O4 Nd2 O5 83.3(2) 2_665 . ?
O13 Nd2 O5 122.3(2) . . ?
O10 Nd2 O5 71.2(2) . . ?
O1 Nd2 O5 71.6(2) . . ?
O6 Nd2 O5 49.2(2) . . ?
O17 Nd2 O5 154.6(2) . . ?
O19 Nd2 O5 99.65(19) . . ?
O4 Nd2 C7 108.0(3) 2_665 . ?
O13 Nd2 C7 100.4(3) . . ?
O10 Nd2 C7 78.8(3) . . ?
O1 Nd2 C7 75.2(3) . . ?
O6 Nd2 C7 24.4(3) . . ?
O17 Nd2 C7 162.9(3) . . ?
O19 Nd2 C7 82.0(3) . . ?
O5 Nd2 C7 24.8(2) . . ?
O18 Nd3 O29 152.4(3) . . ?
O18 Nd3 O21 134.5(3) . . ?
O29 Nd3 O21 72.8(2) . . ?
O18 Nd3 O14 92.7(3) . . ?
O29 Nd3 O14 90.0(2) . . ?
O21 Nd3 O14 76.8(3) . . ?
O18 Nd3 O25 85.0(2) . . ?
O29 Nd3 O25 76.3(2) . . ?
O21 Nd3 O25 129.3(2) . . ?
O14 Nd3 O25 142.2(2) . . ?
O18 Nd3 O38 73.8(3) . . ?
O29 Nd3 O38 81.3(2) . . ?
O21 Nd3 O38 137.8(2) . . ?
O14 Nd3 O38 70.3(2) . . ?
O25 Nd3 O38 72.9(2) . . ?
O18 Nd3 O35 72.1(3) . 1_566 ?
O29 Nd3 O35 123.0(2) . 1_566 ?
O21 Nd3 O35 84.5(3) . 1_566 ?
O14 Nd3 O35 135.0(2) . 1_566 ?
O25 Nd3 O35 79.9(2) . 1_566 ?
O38 Nd3 O35 137.6(2) . 1_566 ?
O18 Nd3 O19 67.5(2) . . ?
O29 Nd3 O19 138.5(2) . . ?
O21 Nd3 O19 67.3(2) . . ?
O14 Nd3 O19 70.6(2) . . ?
O25 Nd3 O19 139.8(2) . . ?
O38 Nd3 O19 122.3(2) . . ?
O35 Nd3 O19 64.4(2) 1_566 . ?
O18 Nd3 O36 114.8(2) . 1_566 ?
O29 Nd3 O36 75.1(2) . 1_566 ?
O21 Nd3 O36 69.3(2) . 1_566 ?
O14 Nd3 O36 145.6(2) . 1_566 ?
O25 Nd3 O36 64.6(2) . 1_566 ?
O38 Nd3 O36 134.9(2) . 1_566 ?
O35 Nd3 O36 47.9(2) 1_566 1_566 ?
O19 Nd3 O36 100.24(19) . 1_566 ?
O18 Nd3 C54 92.5(3) . 1_566 ?
O29 Nd3 C54 99.3(3) . 1_566 ?
O21 Nd3 C54 77.7(2) . 1_566 ?
O14 Nd3 C54 148.9(3) . 1_566 ?
O25 Nd3 C54 68.8(3) . 1_566 ?
O38 Nd3 C54 140.3(3) . 1_566 ?
O35 Nd3 C54 23.8(3) 1_566 1_566 ?
O19 Nd3 C54 83.2(3) . 1_566 ?
O36 Nd3 C54 24.2(2) 1_566 1_566 ?
O28 Nd4 O36 156.2(2) 3_654 1_566 ?
O28 Nd4 O26 126.7(2) 3_654 . ?
O36 Nd4 O26 75.1(2) 1_566 . ?
O28 Nd4 O31 85.8(3) 3_654 3_655 ?
O36 Nd4 O31 90.0(2) 1_566 3_655 ?
O26 Nd4 O31 79.2(3) . 3_655 ?
O28 Nd4 O39 78.9(2) 3_654 . ?
O36 Nd4 O39 77.6(2) 1_566 . ?
O26 Nd4 O39 138.9(2) . . ?
O31 Nd4 O39 70.5(3) 3_655 . ?
O28 Nd4 O22 88.3(2) 3_654 . ?
O36 Nd4 O22 80.9(2) 1_566 . ?
O26 Nd4 O22 131.7(2) . . ?
O31 Nd4 O22 142.5(3) 3_655 . ?
O39 Nd4 O22 72.0(2) . . ?
O28 Nd4 O30 74.6(2) 3_654 . ?
O36 Nd4 O30 123.4(2) 1_566 . ?
O26 Nd4 O30 80.0(2) . . ?
O31 Nd4 O30 133.8(2) 3_655 . ?
O39 Nd4 O30 141.1(2) . . ?
O22 Nd4 O30 79.3(2) . . ?
O28 Nd4 O29 119.3(2) 3_654 . ?
O36 Nd4 O29 75.4(2) 1_566 . ?
O26 Nd4 O29 67.7(2) . . ?
O31 Nd4 O29 146.2(2) 3_655 . ?
O39 Nd4 O29 132.7(2) . . ?
O22 Nd4 O29 66.0(2) . . ?
O30 Nd4 O29 48.0(2) . . ?
O28 Nd4 C43 95.9(3) 3_654 . ?
O36 Nd4 C43 100.0(3) 1_566 . ?
O26 Nd4 C43 74.2(2) . . ?
O31 Nd4 C43 147.9(3) 3_655 . ?
O39 Nd4 C43 141.3(3) . . ?
O22 Nd4 C43 69.5(2) . . ?
O30 Nd4 C43 23.6(3) . . ?
O29 Nd4 C43 24.6(2) . . ?
O12 Nd5 O23 164.6(2) 1_544 1_545 ?
O12 Nd5 O15 111.3(2) 1_544 . ?
O23 Nd5 O15 77.1(2) 1_545 . ?
O12 Nd5 O33 99.3(2) 1_544 . ?
O23 Nd5 O33 81.9(2) 1_545 . ?
O15 Nd5 O33 134.8(2) . . ?
O12 Nd5 O8 81.1(2) 1_544 1_545 ?
O23 Nd5 O8 89.1(2) 1_545 1_545 ?
O15 Nd5 O8 75.0(2) . 1_545 ?
O33 Nd5 O8 144.4(2) . 1_545 ?
O12 Nd5 O41 78.7(3) 1_544 . ?
O23 Nd5 O41 87.1(3) 1_545 . ?
O15 Nd5 O41 144.0(4) . . ?
O33 Nd5 O41 72.6(3) . . ?
O8 Nd5 O41 72.6(4) 1_545 . ?
O12 Nd5 O43 69.5(2) 1_544 1_554 ?
O23 Nd5 O43 125.7(2) 1_545 1_554 ?
O15 Nd5 O43 78.6(2) . 1_554 ?
O33 Nd5 O43 82.1(2) . 1_554 ?
O8 Nd5 O43 129.5(2) 1_545 1_554 ?
O41 Nd5 O43 135.2(4) . 1_554 ?
O12 Nd5 O20 117.2(2) 1_544 1_554 ?
O23 Nd5 O20 77.5(2) 1_545 1_554 ?
O15 Nd5 O20 69.5(2) . 1_554 ?
O33 Nd5 O20 67.1(2) . 1_554 ?
O8 Nd5 O20 144.0(2) 1_545 1_554 ?
O41 Nd5 O20 138.4(3) . 1_554 ?
O43 Nd5 O20 48.4(2) 1_554 1_554 ?
O12 Nd5 C30 92.8(3) 1_544 1_554 ?
O23 Nd5 C30 102.0(3) 1_545 1_554 ?
O15 Nd5 C30 74.7(3) . 1_554 ?
O33 Nd5 C30 71.2(3) . 1_554 ?
O8 Nd5 C30 144.4(3) 1_545 1_554 ?
O41 Nd5 C30 140.9(4) . 1_554 ?
O43 Nd5 C30 24.1(3) 1_554 1_554 ?
O20 Nd5 C30 24.5(2) 1_554 1_554 ?
O32 Nd6 O34 138.3(3) . . ?
O32 Nd6 O20 148.9(3) . 1_554 ?
O34 Nd6 O20 71.8(2) . 1_554 ?
O32 Nd6 O27 90.3(3) . 1_554 ?
O34 Nd6 O27 77.5(3) . 1_554 ?
O20 Nd6 O27 90.4(2) 1_554 1_554 ?
O32 Nd6 O40 75.3(3) . . ?
O34 Nd6 O40 133.9(2) . . ?
O20 Nd6 O40 75.7(2) 1_554 . ?
O27 Nd6 O40 70.9(3) 1_554 . ?
O32 Nd6 O24 73.5(3) . 1_545 ?
O34 Nd6 O24 89.9(3) . 1_545 ?
O20 Nd6 O24 122.7(2) 1_554 1_545 ?
O27 Nd6 O24 139.0(2) 1_554 1_545 ?
O40 Nd6 O24 135.7(3) . 1_545 ?
O32 Nd6 O16 84.4(2) . . ?
O34 Nd6 O16 128.6(2) . . ?
O20 Nd6 O16 76.1(2) 1_554 . ?
O27 Nd6 O16 141.9(2) 1_554 . ?
O40 Nd6 O16 71.3(2) . . ?
O24 Nd6 O16 75.0(2) 1_545 . ?
O32 Nd6 O42 69.7(3) . . ?
O34 Nd6 O42 68.6(3) . . ?
O20 Nd6 O42 138.9(3) 1_554 . ?
O27 Nd6 O42 70.7(3) 1_554 . ?
O40 Nd6 O42 126.9(2) . . ?
O24 Nd6 O42 68.3(3) 1_545 . ?
O16 Nd6 O42 139.6(3) . . ?
O32 Nd6 O23 117.3(2) . 1_545 ?
O34 Nd6 O23 69.8(2) . 1_545 ?
O20 Nd6 O23 75.2(2) 1_554 1_545 ?
O27 Nd6 O23 147.0(2) 1_554 1_545 ?
O40 Nd6 O23 130.9(2) . 1_545 ?
O24 Nd6 O23 47.7(2) 1_545 1_545 ?
O16 Nd6 O23 63.8(2) . 1_545 ?
O42 Nd6 O23 100.7(2) . 1_545 ?
O32 Nd6 C36 94.0(3) . 1_545 ?
O34 Nd6 C36 81.4(2) . 1_545 ?
O20 Nd6 C36 99.5(3) 1_554 1_545 ?
O27 Nd6 C36 152.6(3) 1_554 1_545 ?
O40 Nd6 C36 136.3(3) . 1_545 ?
O24 Nd6 C36 23.2(3) 1_545 1_545 ?
O16 Nd6 C36 65.5(3) . 1_545 ?
O42 Nd6 C36 85.4(3) . 1_545 ?
O23 Nd6 C36 24.6(2) 1_545 1_545 ?
C55 N1 C56 117(2) . . ?
C55 N1 C58 113(2) . . ?
C56 N1 C58 131(3) . . ?
O37 C55 N1 123(3) . . ?
O37 C55 H55 118.5 . . ?
N1 C55 H55 118.5 . . ?
N1 C56 C57 112(3) . . ?
N1 C56 H56A 109.1 . . ?
C57 C56 H56A 109.1 . . ?
N1 C56 H56B 109.1 . . ?
C57 C56 H56B 109.1 . . ?
H56A C56 H56B 107.9 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N1 C58 C59 104(2) . . ?
N1 C58 H58A 110.9 . . ?
C59 C58 H58A 110.9 . . ?
N1 C58 H58B 110.9 . . ?
C59 C58 H58B 110.9 . . ?
H58A C58 H58B 108.9 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C55' N1' C56' 119(2) . . ?
C55' N1' C58' 116(2) . . ?
C56' N1' C58' 114(3) . . ?
O37 C55' N1' 119(3) . . ?
O37 C55' H55' 120.7 . . ?
N1' C55' H55' 120.7 . . ?
N1' C56' C57' 118(3) . . ?
N1' C56' H56C 107.8 . . ?
C57' C56' H56C 107.8 . . ?
N1' C56' H56D 107.8 . . ?
C57' C56' H56D 107.8 . . ?
H56C C56' H56D 107.2 . . ?
C56' C57' H57D 109.5 . . ?
C56' C57' H57E 109.5 . . ?
H57D C57' H57E 109.5 . . ?
C56' C57' H57F 109.5 . . ?
H57D C57' H57F 109.5 . . ?
H57E C57' H57F 109.5 . . ?
N1' C58' C59' 110(2) . . ?
N1' C58' H58C 109.7 . . ?
C59' C58' H58C 109.7 . . ?
N1' C58' H58D 109.7 . . ?
C59' C58' H58D 109.7 . . ?
H58C C58' H58D 108.2 . . ?
C58' C59' H59D 109.5 . . ?
C58' C59' H59E 109.5 . . ?
H59D C59' H59E 109.5 . . ?
C58' C59' H59F 109.5 . . ?
H59D C59' H59F 109.5 . . ?
H59E C59' H59F 109.5 . . ?
C60 O38 Nd3 127.8(7) . . ?
C60 N2 C63 120.4(13) . . ?
C60 N2 C61 118.3(14) . . ?
C63 N2 C61 119.9(13) . . ?
O38 C60 N2 123.5(12) . . ?
O38 C60 H60 118.2 . . ?
N2 C60 H60 118.2 . . ?
C62 C61 N2 111.5(18) . . ?
C62 C61 H61A 109.3 . . ?
N2 C61 H61A 109.3 . . ?
C62 C61 H61B 109.3 . . ?
N2 C61 H61B 109.3 . . ?
H61A C61 H61B 108.0 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H624 109.5 . . ?
H62A C62 H624 109.5 . . ?
H62B C62 H624 109.5 . . ?
N2 C63 C64 110.2(18) . . ?
N2 C63 H63A 109.6 . . ?
C64 C63 H63A 109.6 . . ?
N2 C63 H63B 109.6 . . ?
C64 C63 H63B 109.6 . . ?
H63A C63 H63B 108.1 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C65 N3 C66 118(2) . . ?
C65 N3 C68 120.0(18) . . ?
C66 N3 C68 120(2) . . ?
O39 C65 N3 124(3) . . ?
O39 C65 H65 118.0 . . ?
N3 C65 H65 118.0 . . ?
N3 C66 C67 111(2) . . ?
N3 C66 H66A 109.4 . . ?
C67 C66 H66A 109.4 . . ?
N3 C66 H66B 109.4 . . ?
C67 C66 H66B 109.4 . . ?
H66A C66 H66B 108.0 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N3 C68 C69 112(2) . . ?
N3 C68 H68A 109.2 . . ?
C69 C68 H68A 109.2 . . ?
N3 C68 H68B 109.2 . . ?
C69 C68 H68B 109.2 . . ?
H68A C68 H68B 107.9 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C65' N3' C68' 120.1(17) . . ?
C65' N3' C66' 117.3(16) . . ?
C68' N3' C66' 120.9(18) . . ?
O39 C65' N3' 120(2) . . ?
O39 C65' H65' 120.2 . . ?
N3' C65' H65' 120.2 . . ?
N3' C66' C67' 108.9(19) . . ?
N3' C66' H66C 109.9 . . ?
C67' C66' H66C 109.9 . . ?
N3' C66' H66D 109.9 . . ?
C67' C66' H66D 109.9 . . ?
H66C C66' H66D 108.3 . . ?
C66' C67' H67D 109.5 . . ?
C66' C67' H67E 109.5 . . ?
H67D C67' H67E 109.5 . . ?
C66' C67' H67F 109.5 . . ?
H67D C67' H67F 109.5 . . ?
H67E C67' H67F 109.5 . . ?
N3' C68' C69' 110(2) . . ?
N3' C68' H68C 109.7 . . ?
C69' C68' H68C 109.7 . . ?
N3' C68' H68D 109.7 . . ?
C69' C68' H68D 109.7 . . ?
H68C C68' H68D 108.2 . . ?
C68' C69' H69D 109.5 . . ?
C68' C69' H69E 109.5 . . ?
H69D C69' H69E 109.5 . . ?
C68' C69' H69F 109.5 . . ?
H69D C69' H69F 109.5 . . ?
H69E C69' H69F 109.5 . . ?
C70 O40 Nd6 126.2(7) . . ?
C70 N4 C71 123.2(13) . . ?
C70 N4 C73 118.8(11) . . ?
C71 N4 C73 117.9(12) . . ?
O40 C70 N4 123.3(11) . . ?
O40 C70 H70 118.4 . . ?
N4 C70 H70 118.4 . . ?
N4 C71 C72 115.1(15) . . ?
N4 C71 H71A 108.5 . . ?
C72 C71 H71A 108.5 . . ?
N4 C71 H71B 108.5 . . ?
C72 C71 H71B 108.5 . . ?
H71A C71 H71B 107.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N4 C73 C74 109.2(16) . . ?
N4 C73 H73A 109.8 . . ?
C74 C73 H73A 109.8 . . ?
N4 C73 H73B 109.8 . . ?
C74 C73 H73B 109.8 . . ?
H73A C73 H73B 108.3 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 N5 C78 110(3) . . ?
C76 N5 C75 125(2) . . ?
C78 N5 C75 124(2) . . ?
O41 C75 N5 117(3) . . ?
O41 C75 H75 121.3 . . ?
N5 C75 H75 121.3 . . ?
N5 C76 C77 120(4) . . ?
N5 C76 H76A 107.2 . . ?
C77 C76 H76A 107.2 . . ?
N5 C76 H76B 107.3 . . ?
C77 C76 H76B 107.3 . . ?
H76A C76 H76B 106.9 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N5 C78 C79 101(3) . . ?
N5 C78 H78A 111.6 . . ?
C79 C78 H78A 111.6 . . ?
N5 C78 H78B 111.5 . . ?
C79 C78 H78B 111.5 . . ?
H78A C78 H78B 109.3 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.4 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C75' N5' C78' 125(2) . . ?
C75' N5' C76' 125(2) . . ?
C78' N5' C76' 107(2) . . ?
O41 C75' N5' 123(2) . . ?
O41 C75' H75' 118.3 . . ?
N5' C75' H75' 118.3 . . ?
N5' C76' C77' 122(3) . . ?
N5' C76' H76C 106.8 . . ?
C77' C76' H76C 106.8 . . ?
N5' C76' H76D 106.8 . . ?
C77' C76' H76D 106.8 . . ?
H76C C76' H76D 106.6 . . ?
C76' C77' H77D 109.5 . . ?
C76' C77' H77E 109.5 . . ?
H77D C77' H77E 109.5 . . ?
C76' C77' H77F 109.5 . . ?
H77D C77' H77F 109.5 . . ?
H77E C77' H77F 109.5 . . ?
N5' C78' C79' 104(3) . . ?
N5' C78' H78C 111.0 . . ?
C79' C78' H78C 111.0 . . ?
N5' C78' H78D 111.0 . . ?
C79' C78' H78D 111.0 . . ?
H78C C78' H78D 109.0 . . ?
C78' C79' H79D 109.5 . . ?
C78' C79' H79E 109.5 . . ?
H79D C79' H79E 109.5 . . ?
C78' C79' H79F 109.5 . . ?
H79D C79' H79F 109.5 . . ?
H79E C79' H79F 109.5 . . ?
C55 O37 Nd1 128.3(17) . . ?
C55' O37 Nd1 130.8(18) . . ?
C65' O39 Nd4 128.8(12) . . ?
C65 O39 Nd4 122.9(18) . . ?
C75' O41 Nd5 129.3(16) . . ?
C75 O41 Nd5 150(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
O2 C1 C2 C3 1.3(18) . . . . ?
O1 C1 C2 C3 -178.8(12) . . . . ?
O2 C1 C2 S1 -179.7(8) . . . . ?
O1 C1 C2 S1 0.2(14) . . . . ?
C1 C2 C3 C4 179.8(12) . . . . ?
S1 C2 C3 C4 0.7(16) . . . . ?
C2 C3 C4 C5 -1.6(19) . . . . ?
C3 C4 C5 C6 -179.5(12) . . . . ?
C3 C4 C5 S1 1.8(16) . . . . ?
C4 C5 C6 O3 -175.3(13) . . . . ?
S1 C5 C6 O3 3.4(16) . . . . ?
C4 C5 C6 O4 5(2) . . . . ?
S1 C5 C6 O4 -176.1(9) . . . . ?
O5 C7 C8 C9 6(2) . . . . ?
O6 C7 C8 C9 -175.2(13) . . . . ?
O5 C7 C8 S2 -172.1(9) . . . . ?
O6 C7 C8 S2 6.4(16) . . . . ?
C7 C8 C9 C10 -178.6(13) . . . . ?
S2 C8 C9 C10 -0.1(16) . . . . ?
C8 C9 C10 C11 1.4(18) . . . . ?
C9 C10 C11 C12 178.0(12) . . . . ?
C9 C10 C11 S2 -2.0(16) . . . . ?
C10 C11 C12 O7 -13.4(19) . . . . ?
S2 C11 C12 O7 166.7(9) . . . . ?
C10 C11 C12 O8 168.9(13) . . . . ?
S2 C11 C12 O8 -11.0(15) . . . . ?
O9 C13 C14 C15 171.9(13) . . . . ?
O10 C13 C14 C15 -7.5(19) . . . . ?
O9 C13 C14 S3 -5.2(16) . . . . ?
O10 C13 C14 S3 175.4(9) . . . . ?
C13 C14 C15 C16 -173.3(12) . . . . ?
S3 C14 C15 C16 4.1(16) . . . . ?
C14 C15 C16 C17 -3.3(19) . . . . ?
C15 C16 C17 C18 173.8(12) . . . . ?
C15 C16 C17 S3 1.0(16) . . . . ?
C16 C17 C18 O11 170.2(13) . . . . ?
S3 C17 C18 O11 -17.8(16) . . . . ?
C16 C17 C18 O12 -11.9(19) . . . . ?
S3 C17 C18 O12 160.1(9) . . . . ?
O14 C19 C20 C21 -179.8(12) . . . . ?
O13 C19 C20 C21 2(2) . . . . ?
O14 C19 C20 S4 5.7(17) . . . . ?
O13 C19 C20 S4 -172.7(9) . . . . ?
C19 C20 C21 C22 -174.0(12) . . . . ?
S4 C20 C21 C22 0.9(14) . . . . ?
C20 C21 C22 C23 -1.0(16) . . . . ?
C21 C22 C23 C24 175.0(11) . . . . ?
C21 C22 C23 S4 0.6(13) . . . . ?
C22 C23 C24 O16 -167.4(11) . . . . ?
S4 C23 C24 O16 6.8(14) . . . . ?
C22 C23 C24 O15 11.0(17) . . . . ?
S4 C23 C24 O15 -174.8(8) . . . . ?
O18 C25 C26 C27 24.3(19) . . . . ?
O17 C25 C26 C27 -157.2(12) . . . . ?
O18 C25 C26 S5 -154.5(10) . . . . ?
O17 C25 C26 S5 24.1(18) . . . . ?
C25 C26 C27 C28 -177.7(12) . . . . ?
S5 C26 C27 C28 1.2(15) . . . . ?
C26 C27 C28 C29 0.2(16) . . . . ?
C27 C28 C29 C30 178.0(11) . . . . ?
C27 C28 C29 S5 -1.5(13) . . . . ?
C28 C29 C30 O20 -7.4(17) . . . . ?
S5 C29 C30 O20 172.0(8) . . . . ?
C28 C29 C30 O43 174.3(11) . . . . ?
S5 C29 C30 O43 -6.3(14) . . . . ?
C28 C29 C30 Nd5 -136(3) . . . 1_556 ?
S5 C29 C30 Nd5 44(4) . . . 1_556 ?
O21 C31 C32 C33 -11.1(16) . . . . ?
O22 C31 C32 C33 171.7(10) . . . . ?
O21 C31 C32 S6 173.6(8) . . . . ?
O22 C31 C32 S6 -3.7(13) . . . . ?
C31 C32 C33 C34 -176.1(10) . . . . ?
S6 C32 C33 C34 -0.4(13) . . . . ?
C32 C33 C34 C35 1.1(15) . . . . ?
C33 C34 C35 C36 179.0(11) . . . . ?
C33 C34 C35 S6 -1.2(13) . . . . ?
C34 C35 C36 O24 176.8(11) . . . . ?
S6 C35 C36 O24 -2.9(14) . . . . ?
C34 C35 C36 O23 -3.6(17) . . . . ?
S6 C35 C36 O23 176.6(8) . . . . ?
C34 C35 C36 Nd6 131(3) . . . 1_565 ?
S6 C35 C36 Nd6 -49(4) . . . 1_565 ?
O26 C37 C38 C39 1.5(17) . . . . ?
O25 C37 C38 C39 -177.0(11) . . . . ?
O26 C37 C38 S7 179.9(8) . . . . ?
O25 C37 C38 S7 1.4(14) . . . . ?
C37 C38 C39 C40 179.0(11) . . . . ?
S7 C38 C39 C40 0.5(14) . . . . ?
C38 C39 C40 C41 -1.9(17) . . . . ?
C39 C40 C41 C42 -173.8(12) . . . . ?
C39 C40 C41 S7 2.5(15) . . . . ?
C40 C41 C42 O27 -171.2(12) . . . . ?
S7 C41 C42 O27 12.7(16) . . . . ?
C40 C41 C42 O28 10.1(18) . . . . ?
S7 C41 C42 O28 -166.0(8) . . . . ?
O30 C43 C44 C45 177.4(10) . . . . ?
O29 C43 C44 C45 -2.0(16) . . . . ?
O30 C43 C44 S8 -3.8(13) . . . . ?
O29 C43 C44 S8 176.8(7) . . . . ?
C43 C44 C45 C46 177.2(10) . . . . ?
S8 C44 C45 C46 -1.7(13) . . . . ?
C44 C45 C46 C47 1.1(15) . . . . ?
C45 C46 C47 C48 -175.9(11) . . . . ?
C45 C46 C47 S8 0.0(13) . . . . ?
C46 C47 C48 O31 -156.4(12) . . . . ?
S8 C47 C48 O31 28.2(16) . . . . ?
C46 C47 C48 O32 26.2(17) . . . . ?
S8 C47 C48 O32 -149.3(9) . . . . ?
O33 C49 C50 C51 175.8(11) . . . . ?
O34 C49 C50 C51 -6.1(17) . . . . ?
O33 C49 C50 S9 -3.9(14) . . . . ?
O34 C49 C50 S9 174.2(8) . . . . ?
C49 C50 C51 C52 179.0(11) . . . . ?
S9 C50 C51 C52 -1.3(14) . . . . ?
C50 C51 C52 C53 1.1(16) . . . . ?
C51 C52 C53 C54 178.9(11) . . . . ?
C51 C52 C53 S9 -0.5(14) . . . . ?
C52 C53 C54 O36 2.2(18) . . . . ?
S9 C53 C54 O36 -178.5(8) . . . . ?
C52 C53 C54 O35 -179.6(11) . . . . ?
S9 C53 C54 O35 -0.3(14) . . . . ?
C52 C53 C54 Nd3 133(3) . . . 1_544 ?
S9 C53 C54 Nd3 -48(4) . . . 1_544 ?
O2 C1 O1 Nd2 -21.9(16) . . . . ?
C2 C1 O1 Nd2 158.1(7) . . . . ?
O1 C1 O2 Nd1 53.2(19) . . . . ?
C2 C1 O2 Nd1 -126.9(11) . . . . ?
O4 C6 O3 Nd1 -13.9(15) . . . 2_664 ?
C5 C6 O3 Nd1 166.5(8) . . . 2_664 ?
O3 C6 O4 Nd2 69(4) . . . 2_664 ?
C5 C6 O4 Nd2 -112(3) . . . 2_664 ?
O6 C7 O5 Nd1 -167(2) . . . . ?
C8 C7 O5 Nd1 11(4) . . . . ?
Nd2 C7 O5 Nd1 -164(3) . . . . ?
O6 C7 O5 Nd2 -3.5(11) . . . . ?
C8 C7 O5 Nd2 174.9(10) . . . . ?
O5 C7 O6 Nd2 4.0(13) . . . . ?
C8 C7 O6 Nd2 -174.4(9) . . . . ?
O7 C12 O8 Nd5 4.4(18) . . . 1_565 ?
C11 C12 O8 Nd5 -178.0(7) . . . 1_565 ?
O10 C13 O9 Nd1 10(2) . . . . ?
C14 C13 O9 Nd1 -169.7(8) . . . . ?
O9 C13 O10 Nd2 -33.7(18) . . . . ?
C14 C13 O10 Nd2 145.7(8) . . . . ?
O12 C18 O11 Nd1 -13.3(17) . . . 2_675 ?
C17 C18 O11 Nd1 164.4(8) . . . 2_675 ?
O11 C18 O12 Nd5 -99.7(15) . . . 1_566 ?
C17 C18 O12 Nd5 82.5(15) . . . 1_566 ?
O14 C19 O13 Nd2 63.3(19) . . . . ?
C20 C19 O13 Nd2 -118.5(12) . . . . ?
O13 C19 O14 Nd3 20(2) . . . . ?
C20 C19 O14 Nd3 -158.4(8) . . . . ?
O16 C24 O15 Nd5 37.0(16) . . . . ?
C23 C24 O15 Nd5 -141.3(8) . . . . ?
O15 C24 O16 Nd6 -5.4(19) . . . . ?
C23 C24 O16 Nd6 172.8(7) . . . . ?
O18 C25 O17 Nd2 -14.2(18) . . . . ?
C26 C25 O17 Nd2 167.4(8) . . . . ?
O17 C25 O18 Nd3 56(5) . . . . ?
C26 C25 O18 Nd3 -126(4) . . . . ?
O43 C30 O20 Nd6 -172(3) . . . 1_556 ?
C29 C30 O20 Nd6 9(4) . . . 1_556 ?
O43 C30 O20 Nd5 9.1(10) . . . 1_556 ?
C29 C30 O20 Nd5 -169.2(9) . . . 1_556 ?
O22 C31 O21 Nd3 -43.5(17) . . . . ?
C32 C31 O21 Nd3 139.7(8) . . . . ?
O21 C31 O22 Nd4 11.7(17) . . . . ?
C32 C31 O22 Nd4 -171.4(6) . . . . ?
O24 C36 O23 Nd5 -143(3) . . . 1_565 ?
C35 C36 O23 Nd5 38(4) . . . 1_565 ?
Nd6 C36 O23 Nd5 -133(3) 1_565 . . 1_565 ?
O24 C36 O23 Nd6 -9.6(10) . . . 1_565 ?
C35 C36 O23 Nd6 170.9(9) . . . 1_565 ?
O23 C36 O24 Nd6 11.4(12) . . . 1_565 ?
C35 C36 O24 Nd6 -169.0(8) . . . 1_565 ?
O26 C37 O25 Nd3 -11.5(17) . . . . ?
C38 C37 O25 Nd3 166.8(7) . . . . ?
O25 C37 O26 Nd4 43.4(15) . . . . ?
C38 C37 O26 Nd4 -134.9(8) . . . . ?
O28 C42 O27 Nd6 15.0(18) . . . 1_556 ?
C41 C42 O27 Nd6 -163.5(8) . . . 1_556 ?
O27 C42 O28 Nd4 73.1(17) . . . 3_645 ?
C41 C42 O28 Nd4 -108.3(13) . . . 3_645 ?
O30 C43 O29 Nd3 177(3) . . . . ?
C44 C43 O29 Nd3 -4(4) . . . . ?
Nd4 C43 O29 Nd3 169(3) . . . . ?
O30 C43 O29 Nd4 7.3(9) . . . . ?
C44 C43 O29 Nd4 -173.4(8) . . . . ?
O29 C43 O30 Nd4 -8.5(10) . . . . ?
C44 C43 O30 Nd4 172.1(7) . . . . ?
O32 C48 O31 Nd4 0(2) . . . 3_644 ?
C47 C48 O31 Nd4 -177.0(7) . . . 3_644 ?
O31 C48 O32 Nd6 65(3) . . . . ?
C47 C48 O32 Nd6 -117(2) . . . . ?
O34 C49 O33 Nd5 13.6(17) . . . . ?
C50 C49 O33 Nd5 -168.6(6) . . . . ?
O33 C49 O34 Nd6 -40.6(17) . . . . ?
C50 C49 O34 Nd6 141.5(8) . . . . ?
O36 C54 O35 Nd3 10.1(12) . . . 1_544 ?
C53 C54 O35 Nd3 -168.0(8) . . . 1_544 ?
C53 C54 O36 Nd4 -1(4) . . . 1_544 ?
Nd3 C54 O36 Nd4 -170(4) 1_544 . . 1_544 ?
O35 C54 O36 Nd3 -8.7(11) . . . 1_544 ?
C53 C54 O36 Nd3 169.4(9) . . . 1_544 ?
O20 C30 O43 Nd5 -10.5(11) . . . 1_556 ?
C29 C30 O43 Nd5 167.9(8) . . . 1_556 ?
C4 C5 S1 C2 -1.2(11) . . . . ?
C6 C5 S1 C2 179.9(10) . . . . ?
C3 C2 S1 C5 0.3(10) . . . . ?
C1 C2 S1 C5 -178.9(10) . . . . ?
C10 C11 S2 C8 1.7(11) . . . . ?
C12 C11 S2 C8 -178.4(10) . . . . ?
C9 C8 S2 C11 -0.9(11) . . . . ?
C7 C8 S2 C11 177.7(10) . . . . ?
C16 C17 S3 C14 1.1(11) . . . . ?
C18 C17 S3 C14 -172.1(11) . . . . ?
C15 C14 S3 C17 -3.0(11) . . . . ?
C13 C14 S3 C17 174.6(10) . . . . ?
C21 C20 S4 C23 -0.5(10) . . . . ?
C19 C20 S4 C23 174.8(11) . . . . ?
C22 C23 S4 C20 -0.1(10) . . . . ?
C24 C23 S4 C20 -175.1(9) . . . . ?
C27 C26 S5 C29 -1.7(10) . . . . ?
C25 C26 S5 C29 177.2(11) . . . . ?
C28 C29 S5 C26 1.8(9) . . . . ?
C30 C29 S5 C26 -177.7(9) . . . . ?
C33 C32 S6 C35 -0.2(9) . . . . ?
C31 C32 S6 C35 175.7(9) . . . . ?
C34 C35 S6 C32 0.8(9) . . . . ?
C36 C35 S6 C32 -179.4(9) . . . . ?
C40 C41 S7 C38 -1.8(11) . . . . ?
C42 C41 S7 C38 174.8(10) . . . . ?
C39 C38 S7 C41 0.7(10) . . . . ?
C37 C38 S7 C41 -177.9(9) . . . . ?
C46 C47 S8 C44 -0.8(9) . . . . ?
C48 C47 S8 C44 175.3(10) . . . . ?
C45 C44 S8 C47 1.4(9) . . . . ?
C43 C44 S8 C47 -177.6(9) . . . . ?
C51 C50 S9 C53 0.8(10) . . . . ?
C49 C50 S9 C53 -179.4(9) . . . . ?
C52 C53 S9 C50 -0.2(9) . . . . ?
C54 C53 S9 C50 -179.6(9) . . . . ?
C56 N1 C55 O37 9(5) . . . . ?
C58 N1 C55 O37 -169(3) . . . . ?
C55 N1 C56 C57 -105(4) . . . . ?
C58 N1 C56 C57 73(5) . . . . ?
C55 N1 C58 C59 113(4) . . . . ?
C56 N1 C58 C59 -65(5) . . . . ?
C56' N1' C55' O37 -29(5) . . . . ?
C58' N1' C55' O37 -172(3) . . . . ?
C55' N1' C56' C57' 94(5) . . . . ?
C58' N1' C56' C57' -123(4) . . . . ?
C55' N1' C58' C59' 85(4) . . . . ?
C56' N1' C58' C59' -60(4) . . . . ?
Nd3 O38 C60 N2 159.1(9) . . . . ?
C63 N2 C60 O38 10(2) . . . . ?
C61 N2 C60 O38 176.7(14) . . . . ?
C60 N2 C61 C62 104(2) . . . . ?
C63 N2 C61 C62 -89(2) . . . . ?
C60 N2 C63 C64 -97.6(19) . . . . ?
C61 N2 C63 C64 95.8(19) . . . . ?
C66 N3 C65 O39 26(6) . . . . ?
C68 N3 C65 O39 -170(4) . . . . ?
C65 N3 C66 C67 87(5) . . . . ?
C68 N3 C66 C67 -77(5) . . . . ?
C65 N3 C68 C69 -3(7) . . . . ?
C66 N3 C68 C69 161(4) . . . . ?
C68' N3' C65' O39 173(3) . . . . ?
C66' N3' C65' O39 -21(4) . . . . ?
C65' N3' C66' C67' 96(4) . . . . ?
C68' N3' C66' C67' -98(3) . . . . ?
C65' N3' C68' C69' -108(3) . . . . ?
C66' N3' C68' C69' 88(3) . . . . ?
Nd6 O40 C70 N4 166.6(9) . . . . ?
C71 N4 C70 O40 -173.8(14) . . . . ?
C73 N4 C70 O40 8(2) . . . . ?
C70 N4 C71 C72 10(3) . . . . ?
C73 N4 C71 C72 -171.6(19) . . . . ?
C70 N4 C73 C74 -90(2) . . . . ?
C71 N4 C73 C74 91.3(18) . . . . ?
C76 N5 C75 O41 20(7) . . . . ?
C78 N5 C75 O41 -147(6) . . . . ?
C78 N5 C76 C77 31(8) . . . . ?
C75 N5 C76 C77 -138(6) . . . . ?
C76 N5 C78 C79 -170(6) . . . . ?
C75 N5 C78 C79 -1(9) . . . . ?
C78' N5' C75' O41 143(3) . . . . ?
C76' N5' C75' O41 -15(6) . . . . ?
C75' N5' C76' C77' -84(6) . . . . ?
C78' N5' C76' C77' 115(4) . . . . ?
C75' N5' C78' C79' 74(5) . . . . ?
C76' N5' C78' C79' -125(4) . . . . ?
N1 C55 O37 C55' 43(7) . . . . ?
N1 C55 O37 Nd1 149(2) . . . . ?
N1' C55' O37 C55 -91(11) . . . . ?
N1' C55' O37 Nd1 179(2) . . . . ?
N3' C65' O39 C65 -85(9) . . . . ?
N3' C65' O39 Nd4 -163.4(19) . . . . ?
N3 C65 O39 C65' 76(8) . . . . ?
N3 C65 O39 Nd4 -170(3) . . . . ?
N5' C75' O41 C75 -55(5) . . . . ?
N5' C75' O41 Nd5 159(2) . . . . ?
N5 C75 O41 C75' 57(6) . . . . ?
N5 C75 O41 Nd5 116(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C4 H4 O17 0.93 2.48 3.372(13) 161.1 2_664
C4 H4 S5 0.93 2.94 3.586(12) 127.5 2_664
C9 H9 O11 0.93 2.66 3.418(14) 139.6 2_674
C16 H16 O33 0.93 2.61 3.486(13) 157.5 1_566
C21 H21 S1 0.93 2.87 3.471(11) 123.7 .
C27 H27 S7 0.93 2.88 3.338(12) 111.9 .
C28 H28 S7 0.93 2.92 3.352(11) 110.0 .
C34 H34 O8 0.93 2.53 3.400(12) 156.5 .
C34 H34 S2 0.93 3.00 3.555(11) 119.6 .
C40 H40 S6 0.93 2.85 3.523(11) 129.7 3_645
C46 H46 S4 0.93 2.89 3.347(11) 111.7 .
C52 H52 O31 0.93 2.55 3.422(13) 157.2 3_644
C59 H59A S5 0.96 2.89 3.68(3) 140.5 1_565
C59 H59C S3 0.96 2.80 3.56(6) 137.5 .
C57' H57D S1 0.96 2.83 3.40(4) 119.3 1_565
C59' H59D O17 0.96 2.51 3.43(4) 159.1 1_565
C65 H65 O28 0.93 2.48 3.01(4) 116.0 3_654
C69 H69A S8 0.96 2.84 3.70(5) 149.5 1_565
C67' H67D S7 0.96 2.99 3.63(3) 125.6 1_565
C67' H67F S8 0.96 2.85 3.48(3) 123.9 3_655
C72 H72A S6 0.96 2.88 3.83(2) 170.1 .
C75' H75' O8 0.93 2.28 2.90(3) 123.6 1_545
C77' H77D S5 0.96 2.77 3.72(4) 171.4 1_544
O19 H19A O35 0.85(3) 2.10(7) 2.762(10) 135(8) 1_566
O19 H19B O6 0.85(3) 2.29(8) 2.742(11) 114(7) .
O42 H42B O26 0.85(3) 2.21(3) 2.780(10) 124(4) 3_644
O44 H44A O43 0.86(3) 2.14(8) 2.892(10) 146(12) 2_664
O44 H44B O15 0.85(3) 2.08(8) 2.824(10) 146(11) 2_665
C4 H4 O17 0.93 2.48 3.372(13) 161.1 2_664
C4 H4 S5 0.93 2.94 3.586(12) 127.5 2_664
C9 H9 O11 0.93 2.66 3.418(14) 139.6 2_674
C16 H16 O33 0.93 2.61 3.486(13) 157.5 1_566
C21 H21 S1 0.93 2.87 3.471(11) 123.7 .
C27 H27 S7 0.93 2.88 3.338(12) 111.9 .
C34 H34 O8 0.93 2.53 3.400(12) 156.5 .
C34 H34 S2 0.93 3.00 3.555(11) 119.6 .
C40 H40 S6 0.93 2.85 3.523(11) 129.7 3_645
C46 H46 S4 0.93 2.89 3.347(11) 111.7 .
C52 H52 O31 0.93 2.55 3.422(13) 157.2 3_644
C59 H59A S5 0.96 2.89 3.68(3) 140.5 1_565
C59 H59C S3 0.96 2.80 3.56(6) 137.5 .
C57' H57D S1 0.96 2.83 3.40(4) 119.3 1_565
C59' H59D O17 0.96 2.51 3.43(4) 159.1 1_565
C69 H69A S8 0.96 2.84 3.70(5) 149.5 1_565
C67' H67D S7 0.96 2.99 3.63(3) 125.6 1_565
C67' H67F S8 0.96 2.85 3.48(3) 123.9 3_655
C72 H72A S6 0.96 2.88 3.83(2) 170.1 .
C79 H79B S2 0.96 2.71 3.50(7) 140.7 1_545
C75' H75' O8 0.93 2.28 2.90(3) 123.6 1_545
C77' H77D S5 0.96 2.77 3.72(4) 171.4 1_544
O19 H19A O35 0.85(3) 2.10(7) 2.762(10) 135(8) 1_566
O19 H19B O6 0.85(3) 2.29(8) 2.742(11) 114(7) .
O42 H42B O26 0.85(3) 2.21(3) 2.780(10) 124(4) 3_644
O44 H44A O43 0.86(3) 2.14(8) 2.892(10) 146(12) 2_664
O44 H44B O15 0.85(3) 2.08(8) 2.824(10) 146(11) 2_665

_refine_diff_density_max         0.845
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.115

_shelxl_version_number           2012-9

_vrf_PLAT222_I                   
;
PROBLEM: Large Non-Solvent  H     Uiso(max)/Uiso(min) ...       10.0 Ratio 
RESPONSE: The side chain ends are quite far away from the center of the
molecule. This causes much higher libration amplitudes to these peripheral
atoms as compared to those which are close to the center.
;
# end Validation Reply Form


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

data_NEW
_database_code_depnum_ccdc_archive 'CCDC 1414245'
_audit_update_record             
;
2015-07-22 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C79 H79 N5 O44 Pr6 S9'
_chemical_formula_weight         2936.47

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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   50.9250(14)
_cell_length_b                   11.3821(3)
_cell_length_c                   17.6499(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10230.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9990
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      29.65

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_F_000             5752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.076
_shelx_estimated_absorpt_T_min   0.655
_shelx_estimated_absorpt_T_max   0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_T_max  0.691
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            111036
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.833
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20083
_reflns_number_gt                17317
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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. These statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0172P)²+18.5951P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000036(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.049(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         20083
_refine_ls_number_parameters     1476
_refine_ls_number_restraints     945
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0649
_refine_ls_wR_factor_gt          0.0613
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -1.0093(2) -0.5699(8) -0.6724(5) 0.026(2) Uani 1 1 d . . . . .
C2 C -0.99798(19) -0.5304(9) -0.5999(5) 0.027(2) Uani 1 1 d . . . . .
C3 C -0.9740(2) -0.5538(12) -0.5729(6) 0.056(4) Uani 1 1 d . . . . .
H3 H -0.9616 -0.5983 -0.5990 0.068 Uiso 1 1 calc R U . . .
C4 C -0.9693(2) -0.5041(11) -0.5008(6) 0.057(4) Uani 1 1 d . . . . .
H4 H -0.9535 -0.5115 -0.4746 0.068 Uiso 1 1 calc R U . . .
C5 C -0.99012(18) -0.4450(9) -0.4745(5) 0.027(2) Uani 1 1 d . . . . .
C6 C -0.99267(19) -0.3834(10) -0.4022(5) 0.028(2) Uani 1 1 d . . . . .
C7 C -1.0493(2) -0.8198(9) -0.6632(5) 0.027(3) Uani 1 1 d . . . . .
C8 C -1.04546(18) -0.9012(10) -0.5995(5) 0.031(2) Uani 1 1 d . . . . .
C9 C -1.0250(2) -0.9746(11) -0.5860(6) 0.052(3) Uani 1 1 d . . . . .
H9 H -1.0106 -0.9821 -0.6180 0.063 Uiso 1 1 calc R U . . .
C10 C -1.0282(2) -1.0390(11) -0.5171(6) 0.051(3) Uani 1 1 d . . . . .
H10 H -1.0163 -1.0949 -0.4999 0.061 Uiso 1 1 calc R U . . .
C11 C -1.05010(19) -1.0100(10) -0.4803(5) 0.030(3) Uani 1 1 d . . . . .
C12 C -1.0586(2) -1.0536(10) -0.4054(5) 0.027(3) Uani 1 1 d . . . . .
C13 C -1.0472(2) -0.8612(9) -0.8903(6) 0.026(2) Uani 1 1 d . . . . .
C14 C -1.05627(19) -0.9145(10) -0.9620(5) 0.030(2) Uani 1 1 d . . . . .
C15 C -1.0794(2) -0.8984(12) -0.9964(6) 0.057(4) Uani 1 1 d . . . . .
H15 H -1.0932 -0.8564 -0.9753 0.068 Uiso 1 1 calc R U . . .
C16 C -1.0804(2) -0.9522(12) -1.0683(6) 0.060(4) Uani 1 1 d . . . . .
H16 H -1.0949 -0.9479 -1.1003 0.073 Uiso 1 1 calc R U . . .
C17 C -1.05838(19) -1.0101(10) -1.0859(5) 0.031(3) Uani 1 1 d . . . . .
C18 C -1.0519(2) -1.0675(10) -1.1589(5) 0.029(3) Uani 1 1 d . . . . .
C19 C -1.1101(2) -0.5314(12) -0.6547(6) 0.025(3) Uani 1 1 d . . . . .
C20 C -1.10465(18) -0.4707(11) -0.5812(5) 0.028(3) Uani 1 1 d . . . . .
C21 C -1.08283(18) -0.4109(10) -0.5621(5) 0.039(3) Uani 1 1 d . . . . .
H21 H -1.0680 -0.4072 -0.5927 0.047 Uiso 1 1 calc R U . . .
C22 C -1.08469(19) -0.3544(9) -0.4912(5) 0.037(3) Uani 1 1 d . . . . .
H22 H -1.0714 -0.3091 -0.4697 0.044 Uiso 1 1 calc R U . . .
C23 C -1.10852(18) -0.3749(10) -0.4585(5) 0.028(2) Uani 1 1 d . . . . .
C24 C -1.1193(2) -0.3241(9) -0.3866(5) 0.022(2) Uani 1 1 d . . . . .
C25 C -1.1062(2) -0.5190(11) -0.8999(6) 0.025(3) Uani 1 1 d . . . . .
C26 C -1.11429(18) -0.4705(11) -0.9746(5) 0.028(3) Uani 1 1 d . . . . .
C27 C -1.13751(19) -0.4928(10) -1.0094(6) 0.046(3) Uani 1 1 d . . . . .
H27 H -1.1502 -0.5431 -0.9897 0.055 Uiso 1 1 calc R U . . .
C28 C -1.1405(2) -0.4324(10) -1.0780(6) 0.044(3) Uani 1 1 d . . . . .
H28 H -1.1553 -0.4388 -1.1087 0.052 Uiso 1 1 calc R U . . .
C29 C -1.11972(18) -0.3641(9) -1.0948(5) 0.024(2) Uani 1 1 d . . . . .
C30 C -1.1164(2) -0.2887(9) -1.1609(5) 0.020(2) Uani 1 1 d . . . . .
C31 C -1.1728(2) -0.8734(9) -0.6617(5) 0.023(2) Uani 1 1 d . . . . .
C32 C -1.16224(19) -0.9224(9) -0.5889(5) 0.026(2) Uani 1 1 d . . . . .
C33 C -1.1387(2) -0.9006(10) -0.5573(6) 0.042(3) Uani 1 1 d . . . . .
H33 H -1.1258 -0.8536 -0.5792 0.051 Uiso 1 1 calc R U . . .
C34 C -1.13585(18) -0.9587(9) -0.4856(5) 0.035(2) Uani 1 1 d . . . . .
H34 H -1.1209 -0.9546 -0.4557 0.042 Uiso 1 1 calc R U . . .
C35 C -1.15757(19) -1.0201(9) -0.4670(5) 0.025(2) Uani 1 1 d . . . . .
C36 C -1.1626(2) -1.0879(9) -0.3966(5) 0.026(2) Uani 1 1 d . . . . .
C37 C -1.2128(2) -0.5826(8) -0.8834(5) 0.026(2) Uani 1 1 d . . . . .
C38 C -1.22286(17) -0.5370(9) -0.9568(5) 0.024(2) Uani 1 1 d . . . . .
C39 C -1.2472(2) -0.5483(11) -0.9858(6) 0.051(3) Uani 1 1 d . . . . .
H39 H -1.2609 -0.5868 -0.9611 0.061 Uiso 1 1 calc R U . . .
C40 C -1.24958(19) -0.4956(10) -1.0573(5) 0.045(3) Uani 1 1 d . . . . .
H40 H -1.2650 -0.4951 -1.0854 0.054 Uiso 1 1 calc R U . . .
C41 C -1.22710(18) -0.4459(10) -1.0806(5) 0.031(3) Uani 1 1 d . . . . .
C42 C -1.2218(2) -0.3916(10) -1.1560(5) 0.022(2) Uani 1 1 d . . . . .
C43 C -1.2148(2) -0.6274(8) -0.6596(4) 0.021(2) Uani 1 1 d . . . . .
C44 C -1.21128(16) -0.5476(8) -0.5944(5) 0.021(2) Uani 1 1 d . . . . .
C45 C -1.19018(18) -0.4811(9) -0.5779(5) 0.033(2) Uani 1 1 d . . . . .
H45 H -1.1753 -0.4769 -0.6084 0.040 Uiso 1 1 calc R U . . .
C46 C -1.19297(19) -0.4184(10) -0.5093(5) 0.038(3) Uani 1 1 d . . . . .
H46 H -1.1802 -0.3687 -0.4894 0.046 Uiso 1 1 calc R U . . .
C47 C -1.21665(18) -0.4395(9) -0.4756(5) 0.025(2) Uani 1 1 d . . . . .
C48 C -1.2252(2) -0.3924(9) -0.4012(5) 0.023(2) Uani 1 1 d . . . . .
C49 C -1.1595(2) -0.0432(9) -0.1581(5) 0.026(2) Uani 1 1 d . . . . .
C50 C -1.16918(18) 0.0040(9) -0.0842(5) 0.026(2) Uani 1 1 d . . . . .
C51 C -1.1928(2) -0.0149(10) -0.0529(5) 0.039(3) Uani 1 1 d . . . . .
H51 H -1.2058 -0.0614 -0.0749 0.046 Uiso 1 1 calc R U . . .
C52 C -1.1959(2) 0.0435(10) 0.0172(5) 0.044(3) Uani 1 1 d . . . . .
H52 H -1.2111 0.0416 0.0461 0.053 Uiso 1 1 calc R U . . .
C53 C -1.17391(18) 0.1026(9) 0.0370(5) 0.025(2) Uani 1 1 d . . . . .
C54 C -1.16892(19) 0.1738(9) 0.1056(5) 0.023(2) Uani 1 1 d . . . . .
O1 O -1.03248(13) -0.5408(6) -0.6881(3) 0.0310(16) Uani 1 1 d . . . . .
O2 O -0.99446(12) -0.6289(6) -0.7133(3) 0.0315(15) Uani 1 1 d . . . . .
O3 O -1.01327(14) -0.3285(6) -0.3898(4) 0.0380(18) Uani 1 1 d . . . . .
O4 O -0.97387(13) -0.3900(6) -0.3561(3) 0.0343(17) Uani 1 1 d . . . . .
O5 O -1.03127(12) -0.8064(6) -0.7109(3) 0.0285(15) Uani 1 1 d . . . . .
O6 O -1.07067(13) -0.7658(7) -0.6671(4) 0.0367(18) Uani 1 1 d . . . . .
O7 O -1.04250(15) -1.1109(7) -0.3689(4) 0.0389(19) Uani 1 1 d . . . . .
O8 O -1.08159(12) -1.0335(6) -0.3844(3) 0.0348(16) Uani 1 1 d . . . . .
O9 O -1.02367(13) -0.8735(6) -0.8725(3) 0.0356(17) Uani 1 1 d . . . . .
O10 O -1.06425(13) -0.8049(6) -0.8535(4) 0.0318(16) Uani 1 1 d . . . . .
O11 O -1.03185(14) -1.1319(6) -1.1617(4) 0.0361(18) Uani 1 1 d . . . . .
O12 O -1.06645(13) -1.0433(6) -1.2137(3) 0.0339(16) Uani 1 1 d . . . . .
O13 O -1.09238(13) -0.5229(6) -0.7044(3) 0.0292(15) Uani 1 1 d . . . . .
O14 O -1.13119(13) -0.5827(6) -0.6626(3) 0.0330(17) Uani 1 1 d . . . . .
O15 O -1.10263(12) -0.2688(6) -0.3464(3) 0.0287(15) Uani 1 1 d . . . . .
O16 O -1.14261(12) -0.3376(6) -0.3728(3) 0.0293(15) Uani 1 1 d . . . . .
O17 O -1.08275(13) -0.5253(7) -0.8830(3) 0.0374(18) Uani 1 1 d . . . . .
O18 O -1.12472(14) -0.5511(7) -0.8584(4) 0.0377(18) Uani 1 1 d . . . . .
O19 O -1.10933(10) -0.7505(4) -0.7759(5) 0.0254(11) Uani 1 1 d D . . . .
O20 O -1.13563(11) -0.2715(5) -1.2052(3) 0.0242(14) Uani 1 1 d . . . . .
O21 O -1.15601(13) -0.8177(6) -0.7012(4) 0.0303(15) Uani 1 1 d . . . . .
O22 O -1.19594(12) -0.8917(6) -0.6772(3) 0.0295(15) Uani 1 1 d . . . . .
O23 O -1.14522(12) -1.0887(6) -0.3454(3) 0.0300(15) Uani 1 1 d . . . . .
O24 O -1.18356(14) -1.1427(7) -0.3903(4) 0.0407(19) Uani 1 1 d . . . . .
O25 O -1.18892(12) -0.5655(6) -0.8693(3) 0.0296(15) Uani 1 1 d . . . . .
O26 O -1.22887(12) -0.6387(6) -0.8431(3) 0.0282(15) Uani 1 1 d . . . . .
O27 O -1.20096(13) -0.3374(6) -1.1649(4) 0.0334(17) Uani 1 1 d . . . . .
O28 O -1.23915(13) -0.4061(6) -1.2047(3) 0.0301(15) Uani 1 1 d . . . . .
O29 O -1.19614(12) -0.6396(5) -0.7053(3) 0.0240(14) Uani 1 1 d . . . . .
O30 O -1.23617(13) -0.6798(6) -0.6668(4) 0.0289(15) Uani 1 1 d . . . . .
O31 O -1.24852(13) -0.3822(7) -0.3865(3) 0.0353(18) Uani 1 1 d . . . . .
O32 O -1.20650(14) -0.3698(7) -0.3566(4) 0.0372(19) Uani 1 1 d . . . . .
O33 O -1.13606(12) -0.0204(6) -0.1759(3) 0.0314(16) Uani 1 1 d . . . . .
O34 O -1.17577(13) -0.0992(6) -0.1973(3) 0.0283(15) Uani 1 1 d . . . . .
O35 O -1.14748(12) 0.2212(7) 0.1135(4) 0.0356(18) Uani 1 1 d . . . . .
O36 O -1.18730(12) 0.1848(5) 0.1532(3) 0.0265(14) Uani 1 1 d . . . . .
O42 O -1.22299(13) -0.1688(6) -0.2743(5) 0.0474(17) Uani 1 1 d D . . . .
O43 O -1.09481(12) -0.2388(6) -1.1712(3) 0.0284(15) Uani 1 1 d . . . . .
O44 O -0.94584(11) -0.6878(5) -0.7745(5) 0.0384(14) Uani 1 1 d D . . . .
S1 S -1.01553(5) -0.4471(2) -0.53703(13) 0.0341(6) Uani 1 1 d . . . . .
S2 S -1.06835(5) -0.9088(3) -0.52875(14) 0.0399(7) Uani 1 1 d . . . . .
S3 S -1.03599(5) -0.9995(3) -1.01489(14) 0.0421(7) Uani 1 1 d . . . . .
S4 S -1.12818(5) -0.4613(2) -0.51332(13) 0.0328(6) Uani 1 1 d . . . . .
S5 S -1.09571(5) -0.3771(2) -1.02791(13) 0.0335(6) Uani 1 1 d . . . . .
S6 S -1.18151(5) -1.0110(2) -0.53426(12) 0.0288(5) Uani 1 1 d . . . . .
S7 S -1.20261(5) -0.4608(2) -1.01567(13) 0.0332(6) Uani 1 1 d . . . . .
S8 S -1.23556(5) -0.5323(2) -0.52806(13) 0.0323(6) Uani 1 1 d . . . . .
S9 S -1.14963(5) 0.0899(2) -0.02902(13) 0.0310(6) Uani 1 1 d . . . . .
Pr1 Pr -0.98872(2) -0.80695(3) -0.78205(2) 0.01744(10) Uani 1 1 d . . . . .
Pr2 Pr -1.06270(2) -0.63394(3) -0.77623(3) 0.01591(9) Uani 1 1 d . . . . .
Pr3 Pr -1.15567(2) -0.63975(3) -0.77714(3) 0.01696(9) Uani 1 1 d . . . . .
Pr4 Pr -1.22692(2) -0.82010(3) -0.77388(3) 0.01781(9) Uani 1 1 d . . . . .
Pr5 Pr -1.10605(2) -0.09027(3) -0.27207(3) 0.01779(9) Uani 1 1 d . . . . .
Pr6 Pr -1.17664(2) -0.27114(3) -0.27735(3) 0.01762(9) Uani 1 1 d . . . . .
N1 N -1.0127(7) -1.195(3) -0.8016(15) 0.095(6) Uani 0.500(17) 1 d D U P A 1
C55 C -0.9985(11) -1.089(4) -0.808(3) 0.085(8) Uani 0.500(17) 1 d D U P A 1
H55 H -0.9905 -1.0764 -0.8541 0.102 Uiso 0.500(17) 1 calc R U P A 1
C56 C -1.0248(8) -1.225(4) -0.728(2) 0.130(9) Uani 0.500(17) 1 d D U P A 1
H56A H -1.0151 -1.1861 -0.6875 0.156 Uiso 0.500(17) 1 calc R U P A 1
H56B H -1.0237 -1.3088 -0.7195 0.156 Uiso 0.500(17) 1 calc R U P A 1
C57 C -1.0531(7) -1.187(4) -0.724(3) 0.175(17) Uani 0.500(17) 1 d D U P A 1
H57A H -1.0603 -1.2075 -0.6755 0.263 Uiso 0.500(17) 1 calc R U P A 1
H57B H -1.0628 -1.2267 -0.7632 0.263 Uiso 0.500(17) 1 calc R U P A 1
H57C H -1.0543 -1.1039 -0.7314 0.263 Uiso 0.500(17) 1 calc R U P A 1
C58 C -1.0149(7) -1.265(4) -0.876(2) 0.129(9) Uani 0.500(17) 1 d D U P A 1
H58A H -1.0104 -1.3469 -0.8684 0.154 Uiso 0.500(17) 1 calc R U P A 1
H58B H -1.0037 -1.2320 -0.9149 0.154 Uiso 0.500(17) 1 calc R U P A 1
C59 C -1.0457(8) -1.249(4) -0.897(3) 0.165(15) Uani 0.500(17) 1 d D U P A 1
H59A H -1.0498 -1.2968 -0.9403 0.247 Uiso 0.500(17) 1 calc R U P A 1
H59B H -1.0492 -1.1683 -0.9084 0.247 Uiso 0.500(17) 1 calc R U P A 1
H59C H -1.0563 -1.2735 -0.8548 0.247 Uiso 0.500(17) 1 calc R U P A 1
N1' N -1.0084(6) -1.205(3) -0.7788(17) 0.110(6) Uani 0.500(17) 1 d D U P A 2
C55' C -1.0034(11) -1.094(3) -0.810(2) 0.076(8) Uani 0.500(17) 1 d D U P A 2
H55' H -1.0058 -1.0781 -0.8613 0.091 Uiso 0.500(17) 1 calc R U P A 2
C56' C -1.0110(7) -1.222(4) -0.6981(19) 0.118(9) Uani 0.500(17) 1 d D U P A 2
H56C H -1.0241 -1.2826 -0.6895 0.142 Uiso 0.500(17) 1 calc R U P A 2
H56D H -1.0175 -1.1502 -0.6759 0.142 Uiso 0.500(17) 1 calc R U P A 2
C57' C -0.9869(8) -1.257(3) -0.658(2) 0.140(15) Uani 0.500(17) 1 d D U P A 2
H57D H -0.9901 -1.2560 -0.6040 0.210 Uiso 0.500(17) 1 calc R U P A 2
H57E H -0.9731 -1.2023 -0.6695 0.210 Uiso 0.500(17) 1 calc R U P A 2
H57F H -0.9817 -1.3344 -0.6730 0.210 Uiso 0.500(17) 1 calc R U P A 2
C58' C -1.0210(8) -1.295(3) -0.829(2) 0.130(8) Uani 0.500(17) 1 d D U P A 2
H58C H -1.0154 -1.3730 -0.8148 0.156 Uiso 0.500(17) 1 calc R U P A 2
H58D H -1.0160 -1.2811 -0.8815 0.156 Uiso 0.500(17) 1 calc R U P A 2
C59' C -1.0515(7) -1.281(4) -0.819(3) 0.171(15) Uani 0.500(17) 1 d D U P A 2
H59D H -1.0603 -1.3380 -0.8507 0.257 Uiso 0.500(17) 1 calc R U P A 2
H59E H -1.0567 -1.2036 -0.8342 0.257 Uiso 0.500(17) 1 calc R U P A 2
H59F H -1.0561 -1.2941 -0.7673 0.257 Uiso 0.500(17) 1 calc R U P A 2
O38 O -1.15943(15) -0.4229(6) -0.7563(4) 0.047(2) Uani 1 1 d . U . B 3
N2 N -1.1503(2) -0.2322(8) -0.7803(10) 0.092(3) Uani 1 1 d D U . B 3
C60 C -1.1554(3) -0.3437(10) -0.8013(7) 0.062(4) Uani 1 1 d D U . B 3
H60 H -1.1559 -0.3612 -0.8527 0.074 Uiso 1 1 calc R U . B 3
C61 C -1.1475(4) -0.1423(17) -0.8440(12) 0.130(7) Uani 1 1 d D U . B 3
H61A H -1.1547 -0.1749 -0.8903 0.157 Uiso 1 1 calc R U . B 3
H61B H -1.1575 -0.0726 -0.8313 0.157 Uiso 1 1 calc R U . B 3
C62 C -1.1203(5) -0.110(2) -0.8566(15) 0.195(11) Uani 1 1 d D U . B 3
H62A H -1.1193 -0.0545 -0.8975 0.292 Uiso 1 1 calc R U . B 3
H62B H -1.1103 -0.1788 -0.8693 0.292 Uiso 1 1 calc R U . B 3
H62C H -1.1133 -0.0751 -0.8114 0.292 Uiso 1 1 calc R U . B 3
C63 C -1.1540(4) -0.1950(16) -0.7007(11) 0.113(6) Uani 1 1 d D U . B 3
H63A H -1.1659 -0.2482 -0.6753 0.136 Uiso 1 1 calc R U . B 3
H63B H -1.1614 -0.1166 -0.6991 0.136 Uiso 1 1 calc R U . B 3
C64 C -1.1280(5) -0.1963(18) -0.6621(13) 0.159(9) Uani 1 1 d D U . B 3
H64A H -1.1300 -0.1711 -0.6105 0.239 Uiso 1 1 calc R U . B 3
H64B H -1.1162 -0.1440 -0.6878 0.239 Uiso 1 1 calc R U . B 3
H64C H -1.1209 -0.2745 -0.6630 0.239 Uiso 1 1 calc R U . B 3
N3 N -1.2265(7) -1.227(3) -0.7735(16) 0.064(6) Uani 0.40(2) 1 d D U P C 4
C65 C -1.2261(10) -1.109(2) -0.7559(19) 0.059(9) Uani 0.40(2) 1 d D U P C 4
H65 H -1.2319 -1.0875 -0.7079 0.071 Uiso 0.40(2) 1 calc R U P C 4
C66 C -1.2280(9) -1.259(4) -0.8542(17) 0.081(8) Uani 0.40(2) 1 d D U P C 4
H66A H -1.2177 -1.3292 -0.8632 0.097 Uiso 0.40(2) 1 calc R U P C 4
H66B H -1.2207 -1.1960 -0.8848 0.097 Uiso 0.40(2) 1 calc R U P C 4
C67 C -1.2565(10) -1.281(6) -0.877(3) 0.143(18) Uani 0.40(2) 1 d D U P C 4
H67A H -1.2572 -1.3014 -0.9302 0.215 Uiso 0.40(2) 1 calc R U P C 4
H67B H -1.2667 -1.2112 -0.8689 0.215 Uiso 0.40(2) 1 calc R U P C 4
H67C H -1.2636 -1.3443 -0.8478 0.215 Uiso 0.40(2) 1 calc R U P C 4
C68 C -1.2309(10) -1.315(3) -0.7143(19) 0.075(8) Uani 0.40(2) 1 d D U P C 4
H68A H -1.2152 -1.3633 -0.7098 0.090 Uiso 0.40(2) 1 calc R U P C 4
H68B H -1.2452 -1.3658 -0.7297 0.090 Uiso 0.40(2) 1 calc R U P C 4
C69 C -1.2371(11) -1.263(4) -0.6383(19) 0.112(15) Uani 0.40(2) 1 d D U P C 4
H69A H -1.2432 -1.3243 -0.6050 0.168 Uiso 0.40(2) 1 calc R U P C 4
H69B H -1.2505 -1.2047 -0.6438 0.168 Uiso 0.40(2) 1 calc R U P C 4
H69C H -1.2216 -1.2281 -0.6174 0.168 Uiso 0.40(2) 1 calc R U P C 4
N3' N -1.2194(5) -1.2236(18) -0.7782(12) 0.061(5) Uani 0.60(2) 1 d D U P C 5
C65' C -1.2189(6) -1.1111(16) -0.7536(13) 0.054(6) Uani 0.60(2) 1 d D U P C 5
H65' H -1.2187 -1.0957 -0.7018 0.065 Uiso 0.60(2) 1 calc R U P C 5
C66' C -1.2139(5) -1.247(2) -0.8591(11) 0.063(6) Uani 0.60(2) 1 d D U P C 5
H66C H -1.2058 -1.3239 -0.8646 0.076 Uiso 0.60(2) 1 calc R U P C 5
H66D H -1.2018 -1.1886 -0.8787 0.076 Uiso 0.60(2) 1 calc R U P C 5
C67' C -1.2398(6) -1.243(3) -0.9034(15) 0.103(10) Uani 0.60(2) 1 d D U P C 5
H67D H -1.2365 -1.2578 -0.9561 0.154 Uiso 0.60(2) 1 calc R U P C 5
H67E H -1.2477 -1.1667 -0.8978 0.154 Uiso 0.60(2) 1 calc R U P C 5
H67F H -1.2516 -1.3017 -0.8841 0.154 Uiso 0.60(2) 1 calc R U P C 5
C68' C -1.2223(5) -1.320(2) -0.7236(15) 0.077(7) Uani 0.60(2) 1 d D U P C 5
H68C H -1.2192 -1.2912 -0.6727 0.093 Uiso 0.60(2) 1 calc R U P C 5
H68D H -1.2093 -1.3806 -0.7342 0.093 Uiso 0.60(2) 1 calc R U P C 5
C69' C -1.2500(5) -1.374(2) -0.7287(17) 0.113(10) Uani 0.60(2) 1 d D U P C 5
H69D H -1.2518 -1.4354 -0.6921 0.170 Uiso 0.60(2) 1 calc R U P C 5
H69E H -1.2528 -1.4048 -0.7786 0.170 Uiso 0.60(2) 1 calc R U P C 5
H69F H -1.2629 -1.3137 -0.7187 0.170 Uiso 0.60(2) 1 calc R U P C 5
O40 O -1.16759(14) -0.4819(6) -0.2559(4) 0.0439(18) Uani 1 1 d . U . D 6
N4 N -1.1680(2) -0.6742(7) -0.2859(8) 0.076(3) Uani 1 1 d D U . D 6
C70 C -1.1681(2) -0.5601(9) -0.3031(7) 0.054(3) Uani 1 1 d D U . D 6
H70 H -1.1686 -0.5390 -0.3540 0.065 Uiso 1 1 calc R U . D 6
C71 C -1.1713(4) -0.7675(13) -0.3415(9) 0.107(5) Uani 1 1 d D U . D 6
H71A H -1.1844 -0.8224 -0.3230 0.128 Uiso 1 1 calc R U . D 6
H71B H -1.1549 -0.8097 -0.3464 0.128 Uiso 1 1 calc R U . D 6
C72 C -1.1795(5) -0.725(2) -0.4177(11) 0.166(10) Uani 1 1 d D U . D 6
H72A H -1.1812 -0.7902 -0.4516 0.248 Uiso 1 1 calc R U . D 6
H72B H -1.1665 -0.6713 -0.4370 0.248 Uiso 1 1 calc R U . D 6
H72C H -1.1961 -0.6849 -0.4137 0.248 Uiso 1 1 calc R U . D 6
C73 C -1.1636(3) -0.7111(14) -0.2062(9) 0.091(4) Uani 1 1 d D U . D 6
H73A H -1.1526 -0.6540 -0.1803 0.109 Uiso 1 1 calc R U . D 6
H73B H -1.1547 -0.7866 -0.2049 0.109 Uiso 1 1 calc R U . D 6
C74 C -1.1896(4) -0.720(2) -0.1682(13) 0.154(9) Uani 1 1 d D U . D 6
H74A H -1.1872 -0.7419 -0.1162 0.231 Uiso 1 1 calc R U . D 6
H74B H -1.2001 -0.7779 -0.1934 0.231 Uiso 1 1 calc R U . D 6
H74C H -1.1984 -0.6450 -0.1705 0.231 Uiso 1 1 calc R U . D 6
N5 N -1.0828(8) 0.296(3) -0.2854(19) 0.133(7) Uani 0.450(19) 1 d D U P E 7
C75 C -1.1017(7) 0.210(2) -0.3180(19) 0.097(8) Uani 0.450(19) 1 d D U P E 7
H75 H -1.1092 0.2209 -0.3655 0.117 Uiso 0.450(19) 1 calc R U P E 7
C76 C -1.0778(10) 0.289(5) -0.2049(19) 0.153(10) Uani 0.450(19) 1 d D U P E 7
H76A H -1.0839 0.2123 -0.1883 0.183 Uiso 0.450(19) 1 calc R U P E 7
H76B H -1.0890 0.3465 -0.1808 0.183 Uiso 0.450(19) 1 calc R U P E 7
C77 C -1.0506(11) 0.305(6) -0.172(3) 0.23(2) Uani 0.450(19) 1 d D U P E 7
H77A H -1.0516 0.3053 -0.1178 0.345 Uiso 0.450(19) 1 calc R U P E 7
H77B H -1.0435 0.3786 -0.1892 0.345 Uiso 0.450(19) 1 calc R U P E 7
H77C H -1.0395 0.2421 -0.1885 0.345 Uiso 0.450(19) 1 calc R U P E 7
C78 C -1.0820(11) 0.413(3) -0.325(3) 0.158(10) Uani 0.450(19) 1 d D U P E 7
H78A H -1.0732 0.4726 -0.2948 0.190 Uiso 0.450(19) 1 calc R U P E 7
H78B H -1.0993 0.4399 -0.3396 0.190 Uiso 0.450(19) 1 calc R U P E 7
C79 C -1.0652(13) 0.371(6) -0.393(3) 0.181(17) Uani 0.450(19) 1 d D U P E 7
H79A H -1.0616 0.4361 -0.4261 0.271 Uiso 0.450(19) 1 calc R U P E 7
H79B H -1.0747 0.3118 -0.4211 0.271 Uiso 0.450(19) 1 calc R U P E 7
H79C H -1.0490 0.3381 -0.3755 0.271 Uiso 0.450(19) 1 calc R U P E 7
N5' N -1.0883(8) 0.308(2) -0.2932(17) 0.133(7) Uani 0.550(19) 1 d D U P E 8
C75' C -1.0911(7) 0.185(2) -0.305(2) 0.121(8) Uani 0.550(19) 1 d D U P E 8
H75' H -1.0788 0.1489 -0.3364 0.145 Uiso 0.550(19) 1 calc R U P E 8
C76' C -1.0996(8) 0.365(3) -0.2264(19) 0.155(10) Uani 0.550(19) 1 d D U P E 8
H76C H -1.1170 0.3326 -0.2195 0.186 Uiso 0.550(19) 1 calc R U P E 8
H76D H -1.1017 0.4473 -0.2384 0.186 Uiso 0.550(19) 1 calc R U P E 8
C77' C -1.0859(10) 0.358(4) -0.151(2) 0.179(15) Uani 0.550(19) 1 d D U P E 8
H77D H -1.0883 0.4305 -0.1239 0.269 Uiso 0.550(19) 1 calc R U P E 8
H77E H -1.0674 0.3448 -0.1585 0.269 Uiso 0.550(19) 1 calc R U P E 8
H77F H -1.0931 0.2945 -0.1217 0.269 Uiso 0.550(19) 1 calc R U P E 8
C78' C -1.0810(9) 0.380(4) -0.362(2) 0.157(10) Uani 0.550(19) 1 d D U P E 8
H78C H -1.0887 0.4578 -0.3604 0.188 Uiso 0.550(19) 1 calc R U P E 8
H78D H -1.0858 0.3408 -0.4087 0.188 Uiso 0.550(19) 1 calc R U P E 8
C79' C -1.0514(8) 0.382(5) -0.350(3) 0.189(16) Uani 0.550(19) 1 d D U P E 8
H79D H -1.0428 0.4009 -0.3965 0.283 Uiso 0.550(19) 1 calc R U P E 8
H79E H -1.0456 0.3065 -0.3323 0.283 Uiso 0.550(19) 1 calc R U P E 8
H79F H -1.0472 0.4405 -0.3123 0.283 Uiso 0.550(19) 1 calc R U P E 8
O37 O -0.99566(15) -1.0194(6) -0.7646(5) 0.052(2) Uani 1 1 d . . . . .
O39 O -1.21865(15) -1.0303(6) -0.7981(4) 0.049(2) Uani 1 1 d D . . . .
O41 O -1.10682(15) 0.1258(6) -0.2797(8) 0.073(2) Uani 1 1 d D U . . .
H19A H -1.1110(19) -0.779(7) -0.820(2) 0.04(2) Uiso 1 1 d D . . . .
H19B H -1.107(2) -0.805(6) -0.744(4) 0.04(2) Uiso 1 1 d D . . . .
H42B H -1.228(2) -0.158(8) -0.321(3) 0.07(3) Uiso 1 1 d D . . . .
H44A H -0.9366(15) -0.673(9) -0.735(3) 0.04(2) Uiso 1 1 d D . . . .
H44B H -0.9348(14) -0.708(9) -0.809(3) 0.04(2) Uiso 1 1 d D . . . .
H42A H -1.223(2) -0.102(5) -0.252(4) 0.07(3) Uiso 1 1 d 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
C1 O2 1.241(11) . ?
C1 O1 1.258(12) . ?
C1 C2 1.474(12) . ?
C2 C3 1.339(13) . ?
C2 S1 1.711(9) . ?
C3 C4 1.413(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.340(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.461(12) . ?
C5 S1 1.701(9) . ?
C6 O3 1.240(12) . ?
C6 O4 1.258(11) . ?
C7 O6 1.253(12) . ?
C7 O5 1.254(11) . ?
C7 C8 1.469(13) . ?
C7 Pr2 2.987(10) . ?
C8 C9 1.356(14) . ?
C8 S2 1.711(9) . ?
C9 C10 1.429(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.333(14) . ?
C10 H10 0.9300 . ?
C11 C12 1.477(12) . ?
C11 S2 1.709(10) . ?
C12 O7 1.231(12) . ?
C12 O8 1.248(12) . ?
C13 O9 1.245(12) . ?
C13 O10 1.261(12) . ?
C13 C14 1.477(13) . ?
C14 C15 1.336(13) . ?
C14 S3 1.695(10) . ?
C15 C16 1.411(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.336(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.482(13) . ?
C17 S3 1.698(10) . ?
C18 O12 1.251(12) . ?
C18 O11 1.257(13) . ?
C19 O14 1.231(13) . ?
C19 O13 1.261(12) . ?
C19 C20 1.496(14) . ?
C20 C21 1.347(13) . ?
C20 S4 1.698(10) . ?
C21 C22 1.409(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.365(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.497(13) . ?
C23 S4 1.705(10) . ?
C24 O16 1.224(11) . ?
C24 O15 1.272(12) . ?
C25 O17 1.233(12) . ?
C25 O18 1.249(12) . ?
C25 C26 1.487(14) . ?
C26 C27 1.357(13) . ?
C26 S5 1.706(10) . ?
C27 C28 1.400(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.346(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.460(12) . ?
C29 S5 1.706(9) . ?
C30 O43 1.249(12) . ?
C30 O20 1.270(11) . ?
C30 Pr5 3.037(9) 1_554 ?
C31 O22 1.226(11) . ?
C31 O21 1.273(11) . ?
C31 C32 1.502(12) . ?
C32 C33 1.347(13) . ?
C32 S6 1.705(9) . ?
C33 C34 1.434(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.349(13) . ?
C34 H34 0.9300 . ?
C35 C36 1.485(13) . ?
C35 S6 1.705(9) . ?
C36 O24 1.242(12) . ?
C36 O23 1.263(11) . ?
C36 Pr6 3.048(10) 1_545 ?
C37 O25 1.255(12) . ?
C37 O26 1.259(12) . ?
C37 C38 1.487(12) . ?
C38 C39 1.348(13) . ?
C38 S7 1.701(9) . ?
C39 C40 1.403(13) . ?
C39 H39 0.9300 . ?
C40 C41 1.341(13) . ?
C40 H40 0.9300 . ?
C41 C42 1.491(13) . ?
C41 S7 1.702(10) . ?
C42 O27 1.238(12) . ?
C42 O28 1.244(11) . ?
C43 O30 1.249(12) . ?
C43 O29 1.252(11) . ?
C43 C44 1.477(12) . ?
C43 Pr4 3.043(9) . ?
C44 C45 1.346(13) . ?
C44 S8 1.712(8) . ?
C45 C46 1.413(12) . ?
C45 H45 0.9300 . ?
C46 C47 1.366(13) . ?
C46 H46 0.9300 . ?
C47 C48 1.484(13) . ?
C47 S8 1.703(9) . ?
C48 O31 1.222(12) . ?
C48 O32 1.261(11) . ?
C49 O34 1.253(11) . ?
C49 O33 1.262(12) . ?
C49 C50 1.494(13) . ?
C50 C51 1.342(13) . ?
C50 S9 1.701(9) . ?
C51 C52 1.413(12) . ?
C51 H51 0.9300 . ?
C52 C53 1.351(13) . ?
C52 H52 0.9300 . ?
C53 C54 1.479(12) . ?
C53 S9 1.705(9) . ?
C54 O35 1.226(11) . ?
C54 O36 1.264(11) . ?
C54 Pr3 3.040(10) 1_566 ?
O1 Pr2 2.432(6) . ?
O2 Pr1 2.380(6) . ?
O3 Pr1 2.451(6) 2_345 ?
O4 Pr2 2.352(6) 2_345 ?
O5 Pr1 2.505(6) . ?
O5 Pr2 2.783(6) . ?
O6 Pr2 2.475(6) . ?
O7 Pr1 2.398(7) 2_335 ?
O8 Pr5 2.429(6) 1_545 ?
O9 Pr1 2.508(6) . ?
O10 Pr2 2.378(6) . ?
O11 Pr1 2.469(6) 2_334 ?
O12 Pr5 2.327(6) 1_544 ?
O13 Pr2 2.343(6) . ?
O14 Pr3 2.462(6) . ?
O15 Pr5 2.425(6) . ?
O16 Pr6 2.533(6) . ?
O17 Pr2 2.475(6) . ?
O18 Pr3 2.358(6) . ?
O19 Pr3 2.675(5) . ?
O19 Pr2 2.720(5) . ?
O19 H19A 0.85(3) . ?
O19 H19B 0.84(3) . ?
O20 Pr6 2.446(6) 1_554 ?
O20 Pr5 2.814(6) 1_554 ?
O21 Pr3 2.429(6) . ?
O22 Pr4 2.463(6) . ?
O23 Pr5 2.379(6) 1_545 ?
O23 Pr6 2.884(7) 1_545 ?
O24 Pr6 2.497(7) 1_545 ?
O25 Pr3 2.495(6) . ?
O26 Pr4 2.401(6) . ?
O27 Pr6 2.458(6) 1_554 ?
O28 Pr4 2.332(6) 3_254 ?
O29 Pr3 2.420(6) . ?
O29 Pr4 2.854(6) . ?
O30 Pr4 2.519(6) . ?
O31 Pr4 2.453(6) 3_255 ?
O32 Pr6 2.351(6) . ?
O33 Pr5 2.418(6) . ?
O34 Pr6 2.415(6) . ?
O35 Pr3 2.530(6) 1_566 ?
O36 Pr4 2.394(6) 1_566 ?
O36 Pr3 2.845(6) 1_566 ?
O42 Pr6 2.632(6) . ?
O42 H42B 0.86(3) . ?
O42 H42A 0.86(3) . ?
O43 Pr5 2.521(6) 1_554 ?
O44 Pr1 2.574(6) . ?
O44 H44A 0.86(3) . ?
O44 H44B 0.86(3) . ?
Pr1 O7 2.398(7) 2_334 ?
Pr1 O3 2.451(6) 2_344 ?
Pr1 O37 2.463(6) . ?
Pr1 O11 2.469(6) 2_335 ?
Pr2 O4 2.352(6) 2_344 ?
Pr3 O38 2.503(7) . ?
Pr3 O35 2.530(6) 1_544 ?
Pr3 O36 2.845(6) 1_544 ?
Pr3 C54 3.040(10) 1_544 ?
Pr4 O28 2.331(6) 3_245 ?
Pr4 O36 2.394(6) 1_544 ?
Pr4 O31 2.453(6) 3_244 ?
Pr4 O39 2.467(7) . ?
Pr5 O12 2.327(6) 1_566 ?
Pr5 O23 2.379(6) 1_565 ?
Pr5 O8 2.429(6) 1_565 ?
Pr5 O41 2.464(7) . ?
Pr5 O43 2.521(6) 1_556 ?
Pr5 O20 2.814(6) 1_556 ?
Pr5 C30 3.037(9) 1_556 ?
Pr6 O20 2.446(6) 1_556 ?
Pr6 O27 2.458(6) 1_556 ?
Pr6 O40 2.472(6) . ?
Pr6 O24 2.497(7) 1_565 ?
Pr6 O23 2.884(7) 1_565 ?
Pr6 C36 3.048(10) 1_565 ?
N1 C55 1.41(2) . ?
N1 C56 1.48(2) . ?
N1 C58 1.54(2) . ?
C55 O37 1.11(4) . ?
C55 H55 0.9300 . ?
C56 C57 1.50(3) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C59 1.62(3) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
N1' C55' 1.40(2) . ?
N1' C56' 1.44(2) . ?
N1' C58' 1.49(2) . ?
C55' O37 1.24(4) . ?
C55' H55' 0.9300 . ?
C56' C57' 1.47(3) . ?
C56' H56C 0.9700 . ?
C56' H56D 0.9700 . ?
C57' H57D 0.9600 . ?
C57' H57E 0.9600 . ?
C57' H57F 0.9600 . ?
C58' C59' 1.57(3) . ?
C58' H58C 0.9700 . ?
C58' H58D 0.9700 . ?
C59' H59D 0.9600 . ?
C59' H59E 0.9600 . ?
C59' H59F 0.9600 . ?
O38 C60 1.219(13) . ?
N2 C60 1.349(13) . ?
N2 C63 1.478(18) . ?
N2 C61 1.526(17) . ?
C60 H60 0.9300 . ?
C61 C62 1.45(2) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 C64 1.49(2) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
N3 C65 1.37(2) . ?
N3 C68 1.47(2) . ?
N3 C66 1.47(2) . ?
C65 O39 1.23(2) . ?
C65 H65 0.9300 . ?
C66 C67 1.53(3) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 C69 1.50(3) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
N3' C65' 1.353(19) . ?
N3' C68' 1.471(19) . ?
N3' C66' 1.48(2) . ?
C65' O39 1.210(17) . ?
C65' H65' 0.9300 . ?
C66' C67' 1.54(2) . ?
C66' H66C 0.9700 . ?
C66' H66D 0.9700 . ?
C67' H67D 0.9600 . ?
C67' H67E 0.9600 . ?
C67' H67F 0.9600 . ?
C68' C69' 1.54(2) . ?
C68' H68C 0.9700 . ?
C68' H68D 0.9700 . ?
C69' H69D 0.9600 . ?
C69' H69E 0.9600 . ?
C69' H69F 0.9600 . ?
O40 C70 1.220(11) . ?
N4 C70 1.333(12) . ?
N4 C71 1.455(15) . ?
N4 C73 1.487(17) . ?
C70 H70 0.9300 . ?
C71 C72 1.491(19) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 C74 1.491(19) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
N5 C76 1.45(2) . ?
N5 C75 1.49(2) . ?
N5 C78 1.50(2) . ?
C75 O41 1.20(2) . ?
C75 H75 0.9300 . ?
C76 C77 1.51(3) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 C79 1.56(3) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
N5' C75' 1.43(2) . ?
N5' C76' 1.46(2) . ?
N5' C78' 1.51(2) . ?
C75' O41 1.13(2) . ?
C75' H75' 0.9300 . ?
C76' C77' 1.51(3) . ?
C76' H76C 0.9700 . ?
C76' H76D 0.9700 . ?
C77' H77D 0.9600 . ?
C77' H77E 0.9600 . ?
C77' H77F 0.9600 . ?
C78' C79' 1.52(3) . ?
C78' H78C 0.9700 . ?
C78' H78D 0.9700 . ?
C79' H79D 0.9600 . ?
C79' H79E 0.9600 . ?
C79' H79F 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 C1 O1 125.9(8) . . ?
O2 C1 C2 115.6(9) . . ?
O1 C1 C2 118.5(8) . . ?
C3 C2 C1 127.2(9) . . ?
C3 C2 S1 110.9(7) . . ?
C1 C2 S1 121.9(7) . . ?
C2 C3 C4 113.2(9) . . ?
C2 C3 H3 123.4 . . ?
C4 C3 H3 123.4 . . ?
C5 C4 C3 112.4(9) . . ?
C5 C4 H4 123.8 . . ?
C3 C4 H4 123.8 . . ?
C4 C5 C6 127.9(9) . . ?
C4 C5 S1 111.7(7) . . ?
C6 C5 S1 120.4(7) . . ?
O3 C6 O4 124.0(9) . . ?
O3 C6 C5 118.0(8) . . ?
O4 C6 C5 117.9(9) . . ?
O6 C7 O5 122.6(9) . . ?
O6 C7 C8 117.8(9) . . ?
O5 C7 C8 119.6(10) . . ?
O6 C7 Pr2 54.3(5) . . ?
O5 C7 Pr2 68.4(5) . . ?
C8 C7 Pr2 171.0(7) . . ?
C9 C8 C7 128.6(9) . . ?
C9 C8 S2 111.3(7) . . ?
C7 C8 S2 120.0(8) . . ?
C8 C9 C10 112.3(9) . . ?
C8 C9 H9 123.8 . . ?
C10 C9 H9 123.8 . . ?
C11 C10 C9 112.4(10) . . ?
C11 C10 H10 123.8 . . ?
C9 C10 H10 123.8 . . ?
C10 C11 C12 126.8(10) . . ?
C10 C11 S2 112.2(7) . . ?
C12 C11 S2 120.9(8) . . ?
O7 C12 O8 124.5(9) . . ?
O7 C12 C11 116.8(10) . . ?
O8 C12 C11 118.7(9) . . ?
O9 C13 O10 126.2(9) . . ?
O9 C13 C14 118.1(9) . . ?
O10 C13 C14 115.7(9) . . ?
C15 C14 C13 127.5(9) . . ?
C15 C14 S3 111.3(7) . . ?
C13 C14 S3 121.0(8) . . ?
C14 C15 C16 112.5(10) . . ?
C14 C15 H15 123.8 . . ?
C16 C15 H15 123.8 . . ?
C17 C16 C15 113.1(10) . . ?
C17 C16 H16 123.5 . . ?
C15 C16 H16 123.5 . . ?
C16 C17 C18 127.3(10) . . ?
C16 C17 S3 110.9(8) . . ?
C18 C17 S3 121.5(8) . . ?
O12 C18 O11 125.4(9) . . ?
O12 C18 C17 116.3(10) . . ?
O11 C18 C17 118.2(9) . . ?
O14 C19 O13 125.6(9) . . ?
O14 C19 C20 118.6(9) . . ?
O13 C19 C20 115.8(10) . . ?
C21 C20 C19 127.2(9) . . ?
C21 C20 S4 111.9(7) . . ?
C19 C20 S4 120.7(8) . . ?
C20 C21 C22 113.4(9) . . ?
C20 C21 H21 123.3 . . ?
C22 C21 H21 123.3 . . ?
C23 C22 C21 111.0(9) . . ?
C23 C22 H22 124.5 . . ?
C21 C22 H22 124.5 . . ?
C22 C23 C24 128.1(9) . . ?
C22 C23 S4 112.3(7) . . ?
C24 C23 S4 119.3(7) . . ?
O16 C24 O15 126.7(9) . . ?
O16 C24 C23 118.4(9) . . ?
O15 C24 C23 114.9(9) . . ?
O17 C25 O18 124.9(10) . . ?
O17 C25 C26 120.3(9) . . ?
O18 C25 C26 114.8(9) . . ?
C27 C26 C25 125.0(9) . . ?
C27 C26 S5 110.5(7) . . ?
C25 C26 S5 124.5(8) . . ?
C26 C27 C28 113.3(9) . . ?
C26 C27 H27 123.4 . . ?
C28 C27 H27 123.4 . . ?
C29 C28 C27 112.8(9) . . ?
C29 C28 H28 123.6 . . ?
C27 C28 H28 123.6 . . ?
C28 C29 C30 127.4(9) . . ?
C28 C29 S5 111.2(7) . . ?
C30 C29 S5 121.4(7) . . ?
O43 C30 O20 121.3(8) . . ?
O43 C30 C29 119.1(8) . . ?
O20 C30 C29 119.5(9) . . ?
O43 C30 Pr5 54.3(5) . 1_554 ?
O20 C30 Pr5 67.8(5) . 1_554 ?
C29 C30 Pr5 167.0(7) . 1_554 ?
O22 C31 O21 127.5(8) . . ?
O22 C31 C32 118.2(8) . . ?
O21 C31 C32 114.3(9) . . ?
C33 C32 C31 127.3(9) . . ?
C33 C32 S6 112.8(7) . . ?
C31 C32 S6 119.8(7) . . ?
C32 C33 C34 111.6(9) . . ?
C32 C33 H33 124.2 . . ?
C34 C33 H33 124.2 . . ?
C35 C34 C33 111.9(8) . . ?
C35 C34 H34 124.1 . . ?
C33 C34 H34 124.1 . . ?
C34 C35 C36 127.9(9) . . ?
C34 C35 S6 112.6(7) . . ?
C36 C35 S6 119.4(8) . . ?
O24 C36 O23 122.3(9) . . ?
O24 C36 C35 118.9(9) . . ?
O23 C36 C35 118.7(10) . . ?
O24 C36 Pr6 52.6(5) . 1_545 ?
O23 C36 Pr6 70.5(5) . 1_545 ?
C35 C36 Pr6 166.9(7) . 1_545 ?
O25 C37 O26 126.7(9) . . ?
O25 C37 C38 116.9(9) . . ?
O26 C37 C38 116.3(9) . . ?
C39 C38 C37 128.0(9) . . ?
C39 C38 S7 112.0(7) . . ?
C37 C38 S7 120.0(7) . . ?
C38 C39 C40 112.3(9) . . ?
C38 C39 H39 123.8 . . ?
C40 C39 H39 123.8 . . ?
C41 C40 C39 112.5(9) . . ?
C41 C40 H40 123.7 . . ?
C39 C40 H40 123.7 . . ?
C40 C41 C42 127.1(9) . . ?
C40 C41 S7 112.1(7) . . ?
C42 C41 S7 120.6(7) . . ?
O27 C42 O28 125.9(9) . . ?
O27 C42 C41 118.4(9) . . ?
O28 C42 C41 115.6(9) . . ?
O30 C43 O29 122.9(8) . . ?
O30 C43 C44 118.5(8) . . ?
O29 C43 C44 118.6(9) . . ?
O30 C43 Pr4 53.9(4) . . ?
O29 C43 Pr4 69.4(5) . . ?
C44 C43 Pr4 169.8(7) . . ?
C45 C44 C43 127.6(8) . . ?
C45 C44 S8 111.8(7) . . ?
C43 C44 S8 120.6(7) . . ?
C44 C45 C46 112.9(8) . . ?
C44 C45 H45 123.5 . . ?
C46 C45 H45 123.5 . . ?
C47 C46 C45 111.9(9) . . ?
C47 C46 H46 124.1 . . ?
C45 C46 H46 124.1 . . ?
C46 C47 C48 125.4(9) . . ?
C46 C47 S8 111.8(7) . . ?
C48 C47 S8 122.7(7) . . ?
O31 C48 O32 125.6(9) . . ?
O31 C48 C47 120.4(9) . . ?
O32 C48 C47 113.9(9) . . ?
O34 C49 O33 126.3(9) . . ?
O34 C49 C50 116.5(9) . . ?
O33 C49 C50 117.1(9) . . ?
C51 C50 C49 126.7(9) . . ?
C51 C50 S9 112.4(7) . . ?
C49 C50 S9 120.9(7) . . ?
C50 C51 C52 112.5(9) . . ?
C50 C51 H51 123.7 . . ?
C52 C51 H51 123.7 . . ?
C53 C52 C51 111.7(9) . . ?
C53 C52 H52 124.1 . . ?
C51 C52 H52 124.1 . . ?
C52 C53 C54 128.8(8) . . ?
C52 C53 S9 112.4(7) . . ?
C54 C53 S9 118.8(7) . . ?
O35 C54 O36 122.7(9) . . ?
O35 C54 C53 119.1(8) . . ?
O36 C54 C53 118.1(8) . . ?
O35 C54 Pr3 54.4(5) . 1_566 ?
O36 C54 Pr3 69.1(5) . 1_566 ?
C53 C54 Pr3 167.9(7) . 1_566 ?
C1 O1 Pr2 128.3(6) . . ?
C1 O2 Pr1 146.2(7) . . ?
C6 O3 Pr1 114.7(6) . 2_345 ?
C6 O4 Pr2 169.5(7) . 2_345 ?
C7 O5 Pr1 165.6(6) . . ?
C7 O5 Pr2 86.8(6) . . ?
Pr1 O5 Pr2 107.0(2) . . ?
C7 O6 Pr2 101.4(6) . . ?
C12 O7 Pr1 169.6(8) . 2_335 ?
C12 O8 Pr5 132.4(6) . 1_545 ?
C13 O9 Pr1 144.0(6) . . ?
C13 O10 Pr2 133.5(6) . . ?
C18 O11 Pr1 122.9(6) . 2_334 ?
C18 O12 Pr5 143.7(7) . 1_544 ?
C19 O13 Pr2 142.7(7) . . ?
C19 O14 Pr3 131.3(6) . . ?
C24 O15 Pr5 132.0(6) . . ?
C24 O16 Pr6 139.5(6) . . ?
C25 O17 Pr2 127.8(7) . . ?
C25 O18 Pr3 170.7(8) . . ?
Pr3 O19 Pr2 122.69(18) . . ?
Pr3 O19 H19A 95(6) . . ?
Pr2 O19 H19A 106(7) . . ?
Pr3 O19 H19B 119(7) . . ?
Pr2 O19 H19B 103(7) . . ?
H19A O19 H19B 110(4) . . ?
C30 O20 Pr6 168.7(6) . 1_554 ?
C30 O20 Pr5 87.6(5) . 1_554 ?
Pr6 O20 Pr5 103.75(19) 1_554 1_554 ?
C31 O21 Pr3 136.2(6) . . ?
C31 O22 Pr4 135.5(6) . . ?
C36 O23 Pr5 167.4(6) . 1_545 ?
C36 O23 Pr6 85.1(6) . 1_545 ?
Pr5 O23 Pr6 103.5(2) 1_545 1_545 ?
C36 O24 Pr6 104.1(6) . 1_545 ?
C37 O25 Pr3 137.1(6) . . ?
C37 O26 Pr4 134.1(6) . . ?
C42 O27 Pr6 133.5(6) . 1_554 ?
C42 O28 Pr4 146.4(7) . 3_254 ?
C43 O29 Pr3 169.2(6) . . ?
C43 O29 Pr4 86.4(5) . . ?
Pr3 O29 Pr4 104.19(19) . . ?
C43 O30 Pr4 102.4(5) . . ?
C48 O31 Pr4 134.0(6) . 3_255 ?
C48 O32 Pr6 163.1(7) . . ?
C49 O33 Pr5 134.9(6) . . ?
C49 O34 Pr6 138.3(6) . . ?
C54 O35 Pr3 102.4(6) . 1_566 ?
C54 O36 Pr4 168.3(6) . 1_566 ?
C54 O36 Pr3 86.4(5) . 1_566 ?
Pr4 O36 Pr3 105.2(2) 1_566 1_566 ?
Pr6 O42 H42B 107(8) . . ?
Pr6 O42 H42A 113(8) . . ?
H42B O42 H42A 108(5) . . ?
C30 O43 Pr5 102.0(5) . 1_554 ?
Pr1 O44 H44A 128(7) . . ?
Pr1 O44 H44B 112(6) . . ?
H44A O44 H44B 106(4) . . ?
C5 S1 C2 91.8(4) . . ?
C11 S2 C8 91.6(5) . . ?
C14 S3 C17 92.2(5) . . ?
C20 S4 C23 91.3(5) . . ?
C29 S5 C26 92.2(5) . . ?
C35 S6 C32 91.0(5) . . ?
C38 S7 C41 91.1(4) . . ?
C47 S8 C44 91.5(5) . . ?
C50 S9 C53 90.9(5) . . ?
O2 Pr1 O7 137.7(3) . 2_334 ?
O2 Pr1 O3 82.2(2) . 2_344 ?
O7 Pr1 O3 73.9(2) 2_334 2_344 ?
O2 Pr1 O37 139.0(3) . . ?
O7 Pr1 O37 78.0(3) 2_334 . ?
O3 Pr1 O37 136.1(3) 2_344 . ?
O2 Pr1 O11 81.6(2) . 2_335 ?
O7 Pr1 O11 99.1(3) 2_334 2_335 ?
O3 Pr1 O11 145.9(2) 2_344 2_335 ?
O37 Pr1 O11 71.1(3) . 2_335 ?
O2 Pr1 O5 68.7(2) . . ?
O7 Pr1 O5 153.5(2) 2_334 . ?
O3 Pr1 O5 115.1(2) 2_344 . ?
O37 Pr1 O5 79.4(2) . . ?
O11 Pr1 O5 86.4(2) 2_335 . ?
O2 Pr1 O9 119.6(2) . . ?
O7 Pr1 O9 86.9(2) 2_334 . ?
O3 Pr1 O9 74.1(2) 2_344 . ?
O37 Pr1 O9 71.4(3) . . ?
O11 Pr1 O9 139.8(2) 2_335 . ?
O5 Pr1 O9 72.89(19) . . ?
O2 Pr1 O44 68.2(2) . . ?
O7 Pr1 O44 71.1(3) 2_334 . ?
O3 Pr1 O44 70.9(2) 2_344 . ?
O37 Pr1 O44 129.2(2) . . ?
O11 Pr1 O44 75.2(3) 2_335 . ?
O5 Pr1 O44 135.0(2) . . ?
O9 Pr1 O44 142.6(3) . . ?
O13 Pr2 O4 140.6(2) . 2_344 ?
O13 Pr2 O10 136.9(2) . . ?
O4 Pr2 O10 77.1(2) 2_344 . ?
O13 Pr2 O1 80.0(2) . . ?
O4 Pr2 O1 80.3(2) 2_344 . ?
O10 Pr2 O1 138.2(2) . . ?
O13 Pr2 O17 82.9(2) . . ?
O4 Pr2 O17 79.2(2) 2_344 . ?
O10 Pr2 O17 87.6(2) . . ?
O1 Pr2 O17 122.0(2) . . ?
O13 Pr2 O6 78.5(2) . . ?
O4 Pr2 O6 131.8(2) 2_344 . ?
O10 Pr2 O6 86.8(3) . . ?
O1 Pr2 O6 82.6(2) . . ?
O17 Pr2 O6 145.9(2) . . ?
O13 Pr2 O19 72.5(2) . . ?
O4 Pr2 O19 138.5(2) 2_344 . ?
O10 Pr2 O19 64.7(2) . . ?
O1 Pr2 O19 139.8(2) . . ?
O17 Pr2 O19 83.4(2) . . ?
O6 Pr2 O19 63.9(2) . . ?
O13 Pr2 O5 121.8(2) . . ?
O4 Pr2 O5 82.8(2) 2_344 . ?
O10 Pr2 O5 71.3(2) . . ?
O1 Pr2 O5 71.3(2) . . ?
O17 Pr2 O5 154.9(2) . . ?
O6 Pr2 O5 49.01(19) . . ?
O19 Pr2 O5 99.03(18) . . ?
O13 Pr2 C7 99.7(3) . . ?
O4 Pr2 C7 107.5(3) 2_344 . ?
O10 Pr2 C7 79.1(3) . . ?
O1 Pr2 C7 74.7(3) . . ?
O17 Pr2 C7 163.1(3) . . ?
O6 Pr2 C7 24.3(2) . . ?
O19 Pr2 C7 81.5(3) . . ?
O5 Pr2 C7 24.8(2) . . ?
O18 Pr3 O29 152.6(2) . . ?
O18 Pr3 O21 134.2(2) . . ?
O29 Pr3 O21 72.9(2) . . ?
O18 Pr3 O14 92.8(2) . . ?
O29 Pr3 O14 90.0(2) . . ?
O21 Pr3 O14 76.7(2) . . ?
O18 Pr3 O25 85.0(2) . . ?
O29 Pr3 O25 76.30(19) . . ?
O21 Pr3 O25 129.6(2) . . ?
O14 Pr3 O25 142.1(2) . . ?
O18 Pr3 O38 73.7(3) . . ?
O29 Pr3 O38 81.8(2) . . ?
O21 Pr3 O38 137.8(2) . . ?
O14 Pr3 O38 70.0(2) . . ?
O25 Pr3 O38 73.1(2) . . ?
O18 Pr3 O35 72.2(2) . 1_544 ?
O29 Pr3 O35 122.7(2) . 1_544 ?
O21 Pr3 O35 84.3(2) . 1_544 ?
O14 Pr3 O35 135.1(2) . 1_544 ?
O25 Pr3 O35 80.0(2) . 1_544 ?
O38 Pr3 O35 137.9(2) . 1_544 ?
O18 Pr3 O19 67.5(2) . . ?
O29 Pr3 O19 138.4(2) . . ?
O21 Pr3 O19 67.0(2) . . ?
O14 Pr3 O19 70.8(2) . . ?
O25 Pr3 O19 139.8(2) . . ?
O38 Pr3 O19 122.1(2) . . ?
O35 Pr3 O19 64.3(2) 1_544 . ?
O18 Pr3 O36 114.6(2) . 1_544 ?
O29 Pr3 O36 75.20(18) . 1_544 ?
O21 Pr3 O36 69.44(19) . 1_544 ?
O14 Pr3 O36 145.7(2) . 1_544 ?
O25 Pr3 O36 64.7(2) . 1_544 ?
O38 Pr3 O36 135.4(2) . 1_544 ?
O35 Pr3 O36 47.53(18) 1_544 1_544 ?
O19 Pr3 O36 99.91(17) . 1_544 ?
O18 Pr3 C54 91.9(3) . 1_544 ?
O29 Pr3 C54 99.7(2) . 1_544 ?
O21 Pr3 C54 78.0(2) . 1_544 ?
O14 Pr3 C54 148.8(2) . 1_544 ?
O25 Pr3 C54 69.0(2) . 1_544 ?
O38 Pr3 C54 140.5(2) . 1_544 ?
O35 Pr3 C54 23.2(2) 1_544 1_544 ?
O19 Pr3 C54 82.7(2) . 1_544 ?
O36 Pr3 C54 24.5(2) 1_544 1_544 ?
O28 Pr4 O36 156.3(2) 3_245 1_544 ?
O28 Pr4 O26 126.7(2) 3_245 . ?
O36 Pr4 O26 75.0(2) 1_544 . ?
O28 Pr4 O31 85.7(2) 3_245 3_244 ?
O36 Pr4 O31 90.1(2) 1_544 3_244 ?
O26 Pr4 O31 79.3(2) . 3_244 ?
O28 Pr4 O22 88.4(2) 3_245 . ?
O36 Pr4 O22 80.80(19) 1_544 . ?
O26 Pr4 O22 131.6(2) . . ?
O31 Pr4 O22 142.5(2) 3_244 . ?
O28 Pr4 O39 79.0(2) 3_245 . ?
O36 Pr4 O39 77.6(2) 1_544 . ?
O26 Pr4 O39 138.9(2) . . ?
O31 Pr4 O39 70.6(2) 3_244 . ?
O22 Pr4 O39 71.9(2) . . ?
O28 Pr4 O30 74.6(2) 3_245 . ?
O36 Pr4 O30 123.1(2) 1_544 . ?
O26 Pr4 O30 80.2(2) . . ?
O31 Pr4 O30 134.1(2) 3_244 . ?
O22 Pr4 O30 79.0(2) . . ?
O39 Pr4 O30 141.0(2) . . ?
O28 Pr4 O29 119.17(19) 3_245 . ?
O36 Pr4 O29 75.41(18) 1_544 . ?
O26 Pr4 O29 67.63(19) . . ?
O31 Pr4 O29 146.2(2) 3_244 . ?
O22 Pr4 O29 65.95(19) . . ?
O39 Pr4 O29 132.7(2) . . ?
O30 Pr4 O29 47.78(18) . . ?
O28 Pr4 C43 96.1(2) 3_245 . ?
O36 Pr4 C43 99.7(2) 1_544 . ?
O26 Pr4 C43 74.1(2) . . ?
O31 Pr4 C43 148.1(2) 3_244 . ?
O22 Pr4 C43 69.4(2) . . ?
O39 Pr4 C43 141.2(2) . . ?
O30 Pr4 C43 23.6(2) . . ?
O29 Pr4 C43 24.2(2) . . ?
O12 Pr5 O23 165.1(2) 1_566 1_565 ?
O12 Pr5 O33 99.3(2) 1_566 . ?
O23 Pr5 O33 81.3(2) 1_565 . ?
O12 Pr5 O15 111.7(2) 1_566 . ?
O23 Pr5 O15 76.8(2) 1_565 . ?
O33 Pr5 O15 134.5(2) . . ?
O12 Pr5 O8 81.7(2) 1_566 1_565 ?
O23 Pr5 O8 89.1(2) 1_565 1_565 ?
O33 Pr5 O8 144.1(2) . 1_565 ?
O15 Pr5 O8 75.2(2) . 1_565 ?
O12 Pr5 O41 79.0(3) 1_566 . ?
O23 Pr5 O41 87.1(3) 1_565 . ?
O33 Pr5 O41 72.6(3) . . ?
O15 Pr5 O41 143.9(4) . . ?
O8 Pr5 O41 72.4(3) 1_565 . ?
O12 Pr5 O43 69.2(2) 1_566 1_556 ?
O23 Pr5 O43 125.5(2) 1_565 1_556 ?
O33 Pr5 O43 82.4(2) . 1_556 ?
O15 Pr5 O43 78.7(2) . 1_556 ?
O8 Pr5 O43 129.7(2) 1_565 1_556 ?
O41 Pr5 O43 135.4(4) . 1_556 ?
O12 Pr5 O20 116.56(19) 1_566 1_556 ?
O23 Pr5 O20 77.57(19) 1_565 1_556 ?
O33 Pr5 O20 66.9(2) . 1_556 ?
O15 Pr5 O20 69.56(19) . 1_556 ?
O8 Pr5 O20 144.3(2) 1_565 1_556 ?
O41 Pr5 O20 138.3(2) . 1_556 ?
O43 Pr5 O20 48.23(18) 1_556 1_556 ?
O12 Pr5 C30 92.0(2) 1_566 1_556 ?
O23 Pr5 C30 102.3(2) 1_565 1_556 ?
O33 Pr5 C30 71.4(2) . 1_556 ?
O15 Pr5 C30 74.8(2) . 1_556 ?
O8 Pr5 C30 144.5(2) 1_565 1_556 ?
O41 Pr5 C30 140.8(4) . 1_556 ?
O43 Pr5 C30 23.7(2) 1_556 1_556 ?
O20 Pr5 C30 24.7(2) 1_556 1_556 ?
O32 Pr6 O34 138.3(2) . . ?
O32 Pr6 O20 149.4(2) . 1_556 ?
O34 Pr6 O20 71.4(2) . 1_556 ?
O32 Pr6 O27 90.5(2) . 1_556 ?
O34 Pr6 O27 77.6(2) . 1_556 ?
O20 Pr6 O27 90.5(2) 1_556 1_556 ?
O32 Pr6 O40 75.4(2) . . ?
O34 Pr6 O40 133.9(2) . . ?
O20 Pr6 O40 76.1(2) 1_556 . ?
O27 Pr6 O40 70.9(2) 1_556 . ?
O32 Pr6 O24 73.3(2) . 1_565 ?
O34 Pr6 O24 89.7(2) . 1_565 ?
O20 Pr6 O24 122.5(2) 1_556 1_565 ?
O27 Pr6 O24 138.9(2) 1_556 1_565 ?
O40 Pr6 O24 135.8(2) . 1_565 ?
O32 Pr6 O16 84.5(2) . . ?
O34 Pr6 O16 128.2(2) . . ?
O20 Pr6 O16 76.20(19) 1_556 . ?
O27 Pr6 O16 142.2(2) 1_556 . ?
O40 Pr6 O16 71.6(2) . . ?
O24 Pr6 O16 74.9(2) 1_565 . ?
O32 Pr6 O42 69.1(3) . . ?
O34 Pr6 O42 69.3(2) . . ?
O20 Pr6 O42 139.1(2) 1_556 . ?
O27 Pr6 O42 70.6(2) 1_556 . ?
O40 Pr6 O42 126.4(2) . . ?
O24 Pr6 O42 68.3(3) 1_565 . ?
O16 Pr6 O42 139.4(2) . . ?
O32 Pr6 O23 117.0(2) . 1_565 ?
O34 Pr6 O23 69.5(2) . 1_565 ?
O20 Pr6 O23 75.19(18) 1_556 1_565 ?
O27 Pr6 O23 146.8(2) 1_556 1_565 ?
O40 Pr6 O23 131.2(2) . 1_565 ?
O24 Pr6 O23 47.5(2) 1_565 1_565 ?
O16 Pr6 O23 63.78(19) . 1_565 ?
O42 Pr6 O23 100.8(2) . 1_565 ?
O32 Pr6 C36 93.9(3) . 1_565 ?
O34 Pr6 C36 81.1(2) . 1_565 ?
O20 Pr6 C36 99.2(2) 1_556 1_565 ?
O27 Pr6 C36 152.3(3) 1_556 1_565 ?
O40 Pr6 C36 136.5(2) . 1_565 ?
O24 Pr6 C36 23.3(2) 1_565 1_565 ?
O16 Pr6 C36 65.4(2) . 1_565 ?
O42 Pr6 C36 85.5(3) . 1_565 ?
O23 Pr6 C36 24.4(2) 1_565 1_565 ?
C55 N1 C56 118(2) . . ?
C55 N1 C58 114(2) . . ?
C56 N1 C58 127(3) . . ?
O37 C55 N1 129(4) . . ?
O37 C55 H55 115.5 . . ?
N1 C55 H55 115.5 . . ?
N1 C56 C57 112(2) . . ?
N1 C56 H56A 109.3 . . ?
C57 C56 H56A 109.3 . . ?
N1 C56 H56B 109.3 . . ?
C57 C56 H56B 109.3 . . ?
H56A C56 H56B 107.9 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N1 C58 C59 102(2) . . ?
N1 C58 H58A 111.4 . . ?
C59 C58 H58A 111.4 . . ?
N1 C58 H58B 111.4 . . ?
C59 C58 H58B 111.4 . . ?
H58A C58 H58B 109.2 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C55' N1' C56' 122(2) . . ?
C55' N1' C58' 117(2) . . ?
C56' N1' C58' 117(3) . . ?
O37 C55' N1' 115(3) . . ?
O37 C55' H55' 122.5 . . ?
N1' C55' H55' 122.5 . . ?
N1' C56' C57' 116(3) . . ?
N1' C56' H56C 108.3 . . ?
C57' C56' H56C 108.3 . . ?
N1' C56' H56D 108.3 . . ?
C57' C56' H56D 108.3 . . ?
H56C C56' H56D 107.4 . . ?
C56' C57' H57D 109.5 . . ?
C56' C57' H57E 109.5 . . ?
H57D C57' H57E 109.5 . . ?
C56' C57' H57F 109.5 . . ?
H57D C57' H57F 109.5 . . ?
H57E C57' H57F 109.5 . . ?
N1' C58' C59' 107(2) . . ?
N1' C58' H58C 110.3 . . ?
C59' C58' H58C 110.3 . . ?
N1' C58' H58D 110.3 . . ?
C59' C58' H58D 110.3 . . ?
H58C C58' H58D 108.6 . . ?
C58' C59' H59D 109.5 . . ?
C58' C59' H59E 109.5 . . ?
H59D C59' H59E 109.5 . . ?
C58' C59' H59F 109.5 . . ?
H59D C59' H59F 109.5 . . ?
H59E C59' H59F 109.5 . . ?
C60 O38 Pr3 128.3(7) . . ?
C60 N2 C63 120.4(13) . . ?
C60 N2 C61 116.5(15) . . ?
C63 N2 C61 121.3(13) . . ?
O38 C60 N2 123.3(12) . . ?
O38 C60 H60 118.3 . . ?
N2 C60 H60 118.3 . . ?
C62 C61 N2 111.9(18) . . ?
C62 C61 H61A 109.2 . . ?
N2 C61 H61A 109.2 . . ?
C62 C61 H61B 109.2 . . ?
N2 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N2 C63 C64 108.7(17) . . ?
N2 C63 H63A 110.0 . . ?
C64 C63 H63A 110.0 . . ?
N2 C63 H63B 110.0 . . ?
C64 C63 H63B 110.0 . . ?
H63A C63 H63B 108.3 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C65 N3 C68 120.6(18) . . ?
C65 N3 C66 118(2) . . ?
C68 N3 C66 121(2) . . ?
O39 C65 N3 125(3) . . ?
O39 C65 H65 117.3 . . ?
N3 C65 H65 117.3 . . ?
N3 C66 C67 110(2) . . ?
N3 C66 H66A 109.6 . . ?
C67 C66 H66A 109.6 . . ?
N3 C66 H66B 109.6 . . ?
C67 C66 H66B 109.6 . . ?
H66A C66 H66B 108.1 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N3 C68 C69 114(2) . . ?
N3 C68 H68A 108.9 . . ?
C69 C68 H68A 108.9 . . ?
N3 C68 H68B 108.8 . . ?
C69 C68 H68B 108.8 . . ?
H68A C68 H68B 107.7 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C65' N3' C68' 120.0(16) . . ?
C65' N3' C66' 118.6(15) . . ?
C68' N3' C66' 121.1(17) . . ?
O39 C65' N3' 120.7(19) . . ?
O39 C65' H65' 119.7 . . ?
N3' C65' H65' 119.6 . . ?
N3' C66' C67' 108.7(17) . . ?
N3' C66' H66C 109.9 . . ?
C67' C66' H66C 109.9 . . ?
N3' C66' H66D 109.9 . . ?
C67' C66' H66D 109.9 . . ?
H66C C66' H66D 108.3 . . ?
C66' C67' H67D 109.5 . . ?
C66' C67' H67E 109.5 . . ?
H67D C67' H67E 109.5 . . ?
C66' C67' H67F 109.5 . . ?
H67D C67' H67F 109.5 . . ?
H67E C67' H67F 109.5 . . ?
N3' C68' C69' 110.3(18) . . ?
N3' C68' H68C 109.6 . . ?
C69' C68' H68C 109.6 . . ?
N3' C68' H68D 109.6 . . ?
C69' C68' H68D 109.6 . . ?
H68C C68' H68D 108.1 . . ?
C68' C69' H69D 109.5 . . ?
C68' C69' H69E 109.5 . . ?
H69D C69' H69E 109.5 . . ?
C68' C69' H69F 109.5 . . ?
H69D C69' H69F 109.5 . . ?
H69E C69' H69F 109.5 . . ?
C70 O40 Pr6 126.8(7) . . ?
C70 N4 C71 123.8(13) . . ?
C70 N4 C73 119.5(11) . . ?
C71 N4 C73 116.7(12) . . ?
O40 C70 N4 123.7(11) . . ?
O40 C70 H70 118.1 . . ?
N4 C70 H70 118.1 . . ?
N4 C71 C72 113.7(14) . . ?
N4 C71 H71A 108.8 . . ?
C72 C71 H71A 108.8 . . ?
N4 C71 H71B 108.8 . . ?
C72 C71 H71B 108.8 . . ?
H71A C71 H71B 107.7 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N4 C73 C74 107.9(15) . . ?
N4 C73 H73A 110.1 . . ?
C74 C73 H73A 110.1 . . ?
N4 C73 H73B 110.1 . . ?
C74 C73 H73B 110.1 . . ?
H73A C73 H73B 108.4 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 N5 C75 117(2) . . ?
C76 N5 C78 120(3) . . ?
C75 N5 C78 115(2) . . ?
O41 C75 N5 117(3) . . ?
O41 C75 H75 121.7 . . ?
N5 C75 H75 121.7 . . ?
N5 C76 C77 122(4) . . ?
N5 C76 H76A 106.8 . . ?
C77 C76 H76A 106.8 . . ?
N5 C76 H76B 106.8 . . ?
C77 C76 H76B 106.8 . . ?
H76A C76 H76B 106.6 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.4 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N5 C78 C79 96(3) . . ?
N5 C78 H78A 112.6 . . ?
C79 C78 H78A 112.6 . . ?
N5 C78 H78B 112.6 . . ?
C79 C78 H78B 112.6 . . ?
H78A C78 H78B 110.1 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C75' N5' C76' 121(2) . . ?
C75' N5' C78' 116(2) . . ?
C76' N5' C78' 120(3) . . ?
O41 C75' N5' 127(3) . . ?
O41 C75' H75' 116.7 . . ?
N5' C75' H75' 116.8 . . ?
N5' C76' C77' 121(3) . . ?
N5' C76' H76C 107.1 . . ?
C77' C76' H76C 107.2 . . ?
N5' C76' H76D 107.2 . . ?
C77' C76' H76D 107.2 . . ?
H76C C76' H76D 106.8 . . ?
C76' C77' H77D 109.5 . . ?
C76' C77' H77E 109.5 . . ?
H77D C77' H77E 109.5 . . ?
C76' C77' H77F 109.5 . . ?
H77D C77' H77F 109.5 . . ?
H77E C77' H77F 109.5 . . ?
N5' C78' C79' 98(3) . . ?
N5' C78' H78C 112.2 . . ?
C79' C78' H78C 112.2 . . ?
N5' C78' H78D 112.2 . . ?
C79' C78' H78D 112.2 . . ?
H78C C78' H78D 109.8 . . ?
C78' C79' H79D 109.5 . . ?
C78' C79' H79E 109.5 . . ?
H79D C79' H79E 109.5 . . ?
C78' C79' H79F 109.5 . . ?
H79D C79' H79F 109.5 . . ?
H79E C79' H79F 109.5 . . ?
C55 O37 Pr1 130(2) . . ?
C55' O37 Pr1 129.9(19) . . ?
C65' O39 Pr4 128.5(12) . . ?
C65 O39 Pr4 123.5(19) . . ?
C75' O41 Pr5 126.8(18) . . ?
C75 O41 Pr5 146(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
O2 C1 C2 C3 -1.9(17) . . . . ?
O1 C1 C2 C3 178.9(11) . . . . ?
O2 C1 C2 S1 179.4(7) . . . . ?
O1 C1 C2 S1 0.2(14) . . . . ?
C1 C2 C3 C4 -179.1(11) . . . . ?
S1 C2 C3 C4 -0.3(15) . . . . ?
C2 C3 C4 C5 0.7(18) . . . . ?
C3 C4 C5 C6 179.3(11) . . . . ?
C3 C4 C5 S1 -0.8(15) . . . . ?
C4 C5 C6 O3 176.3(12) . . . . ?
S1 C5 C6 O3 -3.5(14) . . . . ?
C4 C5 C6 O4 -4.0(18) . . . . ?
S1 C5 C6 O4 176.1(8) . . . . ?
O6 C7 C8 C9 175.1(12) . . . . ?
O5 C7 C8 C9 -5.2(19) . . . . ?
O6 C7 C8 S2 -6.6(14) . . . . ?
O5 C7 C8 S2 173.1(8) . . . . ?
C7 C8 C9 C10 179.0(11) . . . . ?
S2 C8 C9 C10 0.6(14) . . . . ?
C8 C9 C10 C11 -1.9(17) . . . . ?
C9 C10 C11 C12 -175.9(12) . . . . ?
C9 C10 C11 S2 2.4(15) . . . . ?
C10 C11 C12 O7 9.8(19) . . . . ?
S2 C11 C12 O7 -168.4(9) . . . . ?
C10 C11 C12 O8 -168.2(12) . . . . ?
S2 C11 C12 O8 13.7(15) . . . . ?
O9 C13 C14 C15 -170.0(12) . . . . ?
O10 C13 C14 C15 8.7(18) . . . . ?
O9 C13 C14 S3 5.0(15) . . . . ?
O10 C13 C14 S3 -176.3(8) . . . . ?
C13 C14 C15 C16 173.2(12) . . . . ?
S3 C14 C15 C16 -2.2(16) . . . . ?
C14 C15 C16 C17 1.6(19) . . . . ?
C15 C16 C17 C18 -174.3(12) . . . . ?
C15 C16 C17 S3 -0.2(16) . . . . ?
C16 C17 C18 O12 12.7(18) . . . . ?
S3 C17 C18 O12 -160.9(8) . . . . ?
C16 C17 C18 O11 -170.2(12) . . . . ?
S3 C17 C18 O11 16.3(15) . . . . ?
O14 C19 C20 C21 179.8(11) . . . . ?
O13 C19 C20 C21 -1.7(18) . . . . ?
O14 C19 C20 S4 -5.8(16) . . . . ?
O13 C19 C20 S4 172.7(8) . . . . ?
C19 C20 C21 C22 174.4(11) . . . . ?
S4 C20 C21 C22 -0.4(13) . . . . ?
C20 C21 C22 C23 0.3(14) . . . . ?
C21 C22 C23 C24 -174.8(10) . . . . ?
C21 C22 C23 S4 -0.1(12) . . . . ?
C22 C23 C24 O16 168.0(11) . . . . ?
S4 C23 C24 O16 -6.4(14) . . . . ?
C22 C23 C24 O15 -11.1(16) . . . . ?
S4 C23 C24 O15 174.5(7) . . . . ?
O17 C25 C26 C27 157.5(12) . . . . ?
O18 C25 C26 C27 -22.3(18) . . . . ?
O17 C25 C26 S5 -23.5(17) . . . . ?
O18 C25 C26 S5 156.7(9) . . . . ?
C25 C26 C27 C28 177.7(11) . . . . ?
S5 C26 C27 C28 -1.4(14) . . . . ?
C26 C27 C28 C29 -0.4(16) . . . . ?
C27 C28 C29 C30 -179.3(10) . . . . ?
C27 C28 C29 S5 2.1(13) . . . . ?
C28 C29 C30 O43 -173.8(10) . . . . ?
S5 C29 C30 O43 4.8(13) . . . . ?
C28 C29 C30 O20 8.9(16) . . . . ?
S5 C29 C30 O20 -172.6(7) . . . . ?
C28 C29 C30 Pr5 130(3) . . . 1_554 ?
S5 C29 C30 Pr5 -51(3) . . . 1_554 ?
O22 C31 C32 C33 -171.3(10) . . . . ?
O21 C31 C32 C33 9.6(16) . . . . ?
O22 C31 C32 S6 5.4(13) . . . . ?
O21 C31 C32 S6 -173.7(7) . . . . ?
C31 C32 C33 C34 177.3(10) . . . . ?
S6 C32 C33 C34 0.4(12) . . . . ?
C32 C33 C34 C35 -0.6(14) . . . . ?
C33 C34 C35 C36 -177.6(10) . . . . ?
C33 C34 C35 S6 0.5(12) . . . . ?
C34 C35 C36 O24 -177.5(10) . . . . ?
S6 C35 C36 O24 4.5(13) . . . . ?
C34 C35 C36 O23 1.8(16) . . . . ?
S6 C35 C36 O23 -176.2(7) . . . . ?
C34 C35 C36 Pr6 -131(3) . . . 1_545 ?
S6 C35 C36 Pr6 51(3) . . . 1_545 ?
O25 C37 C38 C39 177.2(11) . . . . ?
O26 C37 C38 C39 -0.1(16) . . . . ?
O25 C37 C38 S7 -2.3(13) . . . . ?
O26 C37 C38 S7 -179.6(7) . . . . ?
C37 C38 C39 C40 -178.9(10) . . . . ?
S7 C38 C39 C40 0.6(14) . . . . ?
C38 C39 C40 C41 0.0(16) . . . . ?
C39 C40 C41 C42 174.3(11) . . . . ?
C39 C40 C41 S7 -0.6(14) . . . . ?
C40 C41 C42 O27 171.5(12) . . . . ?
S7 C41 C42 O27 -13.9(15) . . . . ?
C40 C41 C42 O28 -8.7(18) . . . . ?
S7 C41 C42 O28 165.8(8) . . . . ?
O30 C43 C44 C45 -178.0(10) . . . . ?
O29 C43 C44 C45 2.1(15) . . . . ?
Pr4 C43 C44 C45 142(3) . . . . ?
O30 C43 C44 S8 2.7(12) . . . . ?
O29 C43 C44 S8 -177.3(7) . . . . ?
Pr4 C43 C44 S8 -38(4) . . . . ?
C43 C44 C45 C46 -177.6(9) . . . . ?
S8 C44 C45 C46 1.8(12) . . . . ?
C44 C45 C46 C47 -0.3(14) . . . . ?
C45 C46 C47 C48 176.6(10) . . . . ?
C45 C46 C47 S8 -1.3(12) . . . . ?
C46 C47 C48 O31 155.8(11) . . . . ?
S8 C47 C48 O31 -26.5(15) . . . . ?
C46 C47 C48 O32 -26.6(16) . . . . ?
S8 C47 C48 O32 151.1(8) . . . . ?
O34 C49 C50 C51 5.5(16) . . . . ?
O33 C49 C50 C51 -176.3(10) . . . . ?
O34 C49 C50 S9 -175.4(7) . . . . ?
O33 C49 C50 S9 2.7(13) . . . . ?
C49 C50 C51 C52 -179.4(10) . . . . ?
S9 C50 C51 C52 1.5(13) . . . . ?
C50 C51 C52 C53 -1.5(15) . . . . ?
C51 C52 C53 C54 -179.6(10) . . . . ?
C51 C52 C53 S9 0.9(13) . . . . ?
C52 C53 C54 O35 -179.9(11) . . . . ?
S9 C53 C54 O35 -0.4(13) . . . . ?
C52 C53 C54 O36 -1.2(17) . . . . ?
S9 C53 C54 O36 178.4(7) . . . . ?
C52 C53 C54 Pr3 -126(3) . . . 1_566 ?
S9 C53 C54 Pr3 54(4) . . . 1_566 ?
O2 C1 O1 Pr2 22.8(15) . . . . ?
C2 C1 O1 Pr2 -158.2(6) . . . . ?
O1 C1 O2 Pr1 -54.8(17) . . . . ?
C2 C1 O2 Pr1 126.1(10) . . . . ?
O4 C6 O3 Pr1 14.1(14) . . . 2_345 ?
C5 C6 O3 Pr1 -166.3(7) . . . 2_345 ?
O3 C6 O4 Pr2 -73(4) . . . 2_345 ?
C5 C6 O4 Pr2 107(3) . . . 2_345 ?
O6 C7 O5 Pr1 168(2) . . . . ?
C8 C7 O5 Pr1 -12(3) . . . . ?
Pr2 C7 O5 Pr1 163(3) . . . . ?
O6 C7 O5 Pr2 4.3(10) . . . . ?
C8 C7 O5 Pr2 -175.4(9) . . . . ?
O5 C7 O6 Pr2 -4.9(12) . . . . ?
C8 C7 O6 Pr2 174.8(8) . . . . ?
O8 C12 O7 Pr1 -68(5) . . . 2_335 ?
C11 C12 O7 Pr1 114(4) . . . 2_335 ?
O7 C12 O8 Pr5 -0.8(18) . . . 1_545 ?
C11 C12 O8 Pr5 177.0(7) . . . 1_545 ?
O10 C13 O9 Pr1 -9(2) . . . . ?
C14 C13 O9 Pr1 169.7(7) . . . . ?
O9 C13 O10 Pr2 32.9(17) . . . . ?
C14 C13 O10 Pr2 -145.6(7) . . . . ?
O12 C18 O11 Pr1 13.1(15) . . . 2_334 ?
C17 C18 O11 Pr1 -163.8(7) . . . 2_334 ?
O11 C18 O12 Pr5 100.1(14) . . . 1_544 ?
C17 C18 O12 Pr5 -83.0(14) . . . 1_544 ?
O14 C19 O13 Pr2 -63.9(17) . . . . ?
C20 C19 O13 Pr2 117.7(11) . . . . ?
O13 C19 O14 Pr3 -20.4(18) . . . . ?
C20 C19 O14 Pr3 158.0(7) . . . . ?
O16 C24 O15 Pr5 -37.7(15) . . . . ?
C23 C24 O15 Pr5 141.3(7) . . . . ?
O15 C24 O16 Pr6 5.9(17) . . . . ?
C23 C24 O16 Pr6 -173.0(6) . . . . ?
O18 C25 O17 Pr2 12.6(18) . . . . ?
C26 C25 O17 Pr2 -167.3(8) . . . . ?
O43 C30 O20 Pr6 169(2) . . . 1_554 ?
C29 C30 O20 Pr6 -14(4) . . . 1_554 ?
Pr5 C30 O20 Pr6 178(3) 1_554 . . 1_554 ?
O43 C30 O20 Pr5 -9.2(9) . . . 1_554 ?
C29 C30 O20 Pr5 168.1(8) . . . 1_554 ?
O22 C31 O21 Pr3 41.1(16) . . . . ?
C32 C31 O21 Pr3 -139.9(7) . . . . ?
O21 C31 O22 Pr4 -10.5(17) . . . . ?
C32 C31 O22 Pr4 170.5(6) . . . . ?
O24 C36 O23 Pr5 143(3) . . . 1_545 ?
C35 C36 O23 Pr5 -36(4) . . . 1_545 ?
Pr6 C36 O23 Pr5 133(3) 1_545 . . 1_545 ?
O24 C36 O23 Pr6 9.6(10) . . . 1_545 ?
C35 C36 O23 Pr6 -169.8(8) . . . 1_545 ?
O23 C36 O24 Pr6 -11.4(11) . . . 1_545 ?
C35 C36 O24 Pr6 168.0(7) . . . 1_545 ?
O26 C37 O25 Pr3 10.9(16) . . . . ?
C38 C37 O25 Pr3 -166.1(6) . . . . ?
O25 C37 O26 Pr4 -42.7(14) . . . . ?
C38 C37 O26 Pr4 134.3(8) . . . . ?
O28 C42 O27 Pr6 -16.4(17) . . . 1_554 ?
C41 C42 O27 Pr6 163.2(7) . . . 1_554 ?
O27 C42 O28 Pr4 -73.2(16) . . . 3_254 ?
C41 C42 O28 Pr4 107.1(12) . . . 3_254 ?
O30 C43 O29 Pr3 -175(3) . . . . ?
C44 C43 O29 Pr3 5(4) . . . . ?
Pr4 C43 O29 Pr3 -168(3) . . . . ?
O30 C43 O29 Pr4 -7.0(9) . . . . ?
C44 C43 O29 Pr4 172.9(8) . . . . ?
O29 C43 O30 Pr4 8.1(10) . . . . ?
C44 C43 O30 Pr4 -171.8(7) . . . . ?
O32 C48 O31 Pr4 -0.6(18) . . . 3_255 ?
C47 C48 O31 Pr4 176.7(7) . . . 3_255 ?
O31 C48 O32 Pr6 -65(3) . . . . ?
C47 C48 O32 Pr6 117(2) . . . . ?
O34 C49 O33 Pr5 -13.8(16) . . . . ?
C50 C49 O33 Pr5 168.3(6) . . . . ?
O33 C49 O34 Pr6 40.9(16) . . . . ?
C50 C49 O34 Pr6 -141.1(8) . . . . ?
O36 C54 O35 Pr3 -10.8(11) . . . 1_566 ?
C53 C54 O35 Pr3 167.9(8) . . . 1_566 ?
O35 C54 O36 Pr4 -180(100) . . . 1_566 ?
C53 C54 O36 Pr4 2(4) . . . 1_566 ?
Pr3 C54 O36 Pr4 171(3) 1_566 . . 1_566 ?
O35 C54 O36 Pr3 9.4(10) . . . 1_566 ?
C53 C54 O36 Pr3 -169.4(8) . . . 1_566 ?
O20 C30 O43 Pr5 10.5(10) . . . 1_554 ?
C29 C30 O43 Pr5 -166.8(7) . . . 1_554 ?
C4 C5 S1 C2 0.6(10) . . . . ?
C6 C5 S1 C2 -179.6(9) . . . . ?
C3 C2 S1 C5 -0.1(10) . . . . ?
C1 C2 S1 C5 178.7(9) . . . . ?
C10 C11 S2 C8 -1.8(10) . . . . ?
C12 C11 S2 C8 176.6(10) . . . . ?
C9 C8 S2 C11 0.6(10) . . . . ?
C7 C8 S2 C11 -177.9(9) . . . . ?
C15 C14 S3 C17 1.8(10) . . . . ?
C13 C14 S3 C17 -173.9(9) . . . . ?
C16 C17 S3 C14 -0.9(11) . . . . ?
C18 C17 S3 C14 173.6(10) . . . . ?
C21 C20 S4 C23 0.3(9) . . . . ?
C19 C20 S4 C23 -174.9(10) . . . . ?
C22 C23 S4 C20 -0.1(9) . . . . ?
C24 C23 S4 C20 175.1(9) . . . . ?
C28 C29 S5 C26 -2.4(9) . . . . ?
C30 C29 S5 C26 178.8(9) . . . . ?
C27 C26 S5 C29 2.2(10) . . . . ?
C25 C26 S5 C29 -177.0(10) . . . . ?
C34 C35 S6 C32 -0.3(9) . . . . ?
C36 C35 S6 C32 178.0(8) . . . . ?
C33 C32 S6 C35 -0.1(9) . . . . ?
C31 C32 S6 C35 -177.2(8) . . . . ?
C39 C38 S7 C41 -0.8(10) . . . . ?
C37 C38 S7 C41 178.8(9) . . . . ?
C40 C41 S7 C38 0.8(10) . . . . ?
C42 C41 S7 C38 -174.5(10) . . . . ?
C46 C47 S8 C44 2.0(9) . . . . ?
C48 C47 S8 C44 -176.1(9) . . . . ?
C45 C44 S8 C47 -2.1(8) . . . . ?
C43 C44 S8 C47 177.3(8) . . . . ?
C51 C50 S9 C53 -0.9(9) . . . . ?
C49 C50 S9 C53 179.9(8) . . . . ?
C52 C53 S9 C50 0.0(9) . . . . ?
C54 C53 S9 C50 -179.6(8) . . . . ?
C56 N1 C55 O37 -4(8) . . . . ?
C58 N1 C55 O37 174(5) . . . . ?
C55 N1 C56 C57 96(5) . . . . ?
C58 N1 C56 C57 -81(5) . . . . ?
C55 N1 C58 C59 -110(4) . . . . ?
C56 N1 C58 C59 67(4) . . . . ?
C56' N1' C55' O37 15(6) . . . . ?
C58' N1' C55' O37 173(4) . . . . ?
C55' N1' C56' C57' -93(5) . . . . ?
C58' N1' C56' C57' 109(4) . . . . ?
C55' N1' C58' C59' -90(4) . . . . ?
C56' N1' C58' C59' 68(4) . . . . ?
Pr3 O38 C60 N2 -159.4(9) . . . . ?
C63 N2 C60 O38 -11(2) . . . . ?
C61 N2 C60 O38 -176.1(14) . . . . ?
C60 N2 C61 C62 -105(2) . . . . ?
C63 N2 C61 C62 90(2) . . . . ?
C60 N2 C63 C64 98.9(18) . . . . ?
C61 N2 C63 C64 -96.7(18) . . . . ?
C68 N3 C65 O39 168(4) . . . . ?
C66 N3 C65 O39 -24(6) . . . . ?
C65 N3 C66 C67 -95(5) . . . . ?
C68 N3 C66 C67 72(5) . . . . ?
C65 N3 C68 C69 6(6) . . . . ?
C66 N3 C68 C69 -162(4) . . . . ?
C68' N3' C65' O39 -174(2) . . . . ?
C66' N3' C65' O39 13(4) . . . . ?
C65' N3' C66' C67' -90(3) . . . . ?
C68' N3' C66' C67' 98(3) . . . . ?
C65' N3' C68' C69' 107(3) . . . . ?
C66' N3' C68' C69' -81(3) . . . . ?
Pr6 O40 C70 N4 -166.6(8) . . . . ?
C71 N4 C70 O40 173.6(14) . . . . ?
C73 N4 C70 O40 -8.4(19) . . . . ?
C70 N4 C71 C72 -10(3) . . . . ?
C73 N4 C71 C72 171.7(18) . . . . ?
C70 N4 C73 C74 90.9(18) . . . . ?
C71 N4 C73 C74 -91.0(17) . . . . ?
C76 N5 C75 O41 -16(6) . . . . ?
C78 N5 C75 O41 -165(3) . . . . ?
C75 N5 C76 C77 140(5) . . . . ?
C78 N5 C76 C77 -72(7) . . . . ?
C76 N5 C78 C79 134(5) . . . . ?
C75 N5 C78 C79 -78(5) . . . . ?
C76' N5' C75' O41 22(6) . . . . ?
C78' N5' C75' O41 -139(4) . . . . ?
C75' N5' C76' C77' 79(6) . . . . ?
C78' N5' C76' C77' -120(4) . . . . ?
C75' N5' C78' C79' -95(4) . . . . ?
C76' N5' C78' C79' 103(5) . . . . ?
N1 C55 O37 C55' -55(16) . . . . ?
N1 C55 O37 Pr1 -150(4) . . . . ?
N1' C55' O37 C55 95(21) . . . . ?
N1' C55' O37 Pr1 -172(2) . . . . ?
N3' C65' O39 C65 87(9) . . . . ?
N3' C65' O39 Pr4 166.0(14) . . . . ?
N3 C65 O39 C65' -81(9) . . . . ?
N3 C65 O39 Pr4 167(3) . . . . ?
N5' C75' O41 C75 59(5) . . . . ?
N5' C75' O41 Pr5 -163(3) . . . . ?
N5 C75 O41 C75' -49(5) . . . . ?
N5 C75 O41 Pr5 -120(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C4 H4 O17 0.93 2.49 3.385(12) 161.3 2_345
C4 H4 S5 0.93 2.96 3.607(10) 127.7 2_345
C4 H4 O17 0.93 2.49 3.385(12) 161.3 2_345
C4 H4 S5 0.93 2.96 3.607(10) 127.7 2_345
C9 H9 O11 0.93 2.64 3.412(13) 141.2 2_335
C16 H16 O33 0.93 2.62 3.500(12) 158.0 1_544
C21 H21 S1 0.93 2.88 3.480(10) 123.3 .
C27 H27 S7 0.93 2.87 3.337(10) 112.6 .
C28 H28 S7 0.93 2.93 3.364(11) 110.3 .
C34 H34 O8 0.93 2.53 3.399(11) 156.2 .
C34 H34 S2 0.93 3.01 3.566(9) 119.6 .
C40 H40 S6 0.93 2.87 3.537(10) 129.3 3_254
C46 H46 S4 0.93 2.88 3.336(10) 111.4 .
C52 H52 O31 0.93 2.53 3.409(12) 158.4 3_255
C59 H59A S5 0.96 2.95 3.73(3) 140.0 1_545
C59 H59B S3 0.96 2.77 3.56(5) 139.7 .
C57' H57D S1 0.96 2.79 3.37(4) 119.3 1_545
C59' H59D O17 0.96 2.49 3.39(4) 157.4 1_545
C65 H65 O28 0.93 2.54 3.05(4) 114.8 3_245
C69 H69A S8 0.96 2.76 3.63(4) 151.0 1_545
C67' H67E S8 0.96 2.89 3.49(3) 121.3 3_244
C72 H72A S6 0.96 2.91 3.85(2) 170.2 .
C76 H76A O41 0.97 2.22 2.72(4) 110.3 .
C78 H78A O44 0.97 2.66 3.55(4) 152.6 2_355
C75' H75' O8 0.93 2.25 2.89(3) 126.0 1_565
C77' H77D S5 0.96 2.79 3.75(4) 172.2 1_566
O19 H19A O35 0.85(3) 2.20(8) 2.773(9) 125(8) 1_544
O19 H19B O6 0.84(3) 2.33(9) 2.755(10) 112(8) .
O42 H42B O26 0.86(3) 2.26(11) 2.757(9) 117(10) 3_255
O44 H44A O43 0.86(3) 2.20(7) 2.883(10) 137(8) 2_345
O44 H44B O15 0.86(3) 2.03(5) 2.818(9) 151(8) 2_344

_refine_diff_density_max         0.767
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.097

_shelxl_version_number           2012-9

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

data_b24_lt_mo
_database_code_depnum_ccdc_archive 'CCDC 1414254'
_audit_update_record             
;
2015-07-22 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;
_audit_creation_date             2015-06-01
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H28 N2 O14 S3 Tb2, 0.5(O)'
_chemical_formula_sum            'C27 H28 N3 O14.50 S3 Tb2'
_chemical_formula_weight         1040.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C108 H112 N12 O58 S12 Tb8 '
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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 '-x, -y, -z'
4 'x, -y, z-1/2'

_cell_length_a                   17.3778(4)
_cell_length_b                   11.64042(19)
_cell_length_c                   18.3475(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.413(3)
_cell_angle_gamma                90.00
_cell_volume                     3478.37(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6584
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.0150
_cell_measurement_theta_min      2.2230
_exptl_absorpt_coefficient_mu    4.284
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.1748
_exptl_crystal_size_mid          0.1123
_exptl_crystal_size_min          0.0636
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11918
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.11
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9987
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9872
_diffrn_measured_fraction_theta_max 0.9872
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   22.00   89.00   1.0000    7.9150
omega____ theta____ kappa____ phi______ frames
    -       26.8824   57.0000  -30.0000 67

#__ type_ start__ end____ width___ exp.time_
  2 omega   45.00   84.00   1.0000    7.9150
omega____ theta____ kappa____ phi______ frames
    -       26.8824  178.0000  -30.0000 39

#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00  101.00   1.0000    7.9150
omega____ theta____ kappa____ phi______ frames
    -       26.8824   37.0000  120.0000 121
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0272926000
_diffrn_orient_matrix_UB_12      0.0278471000
_diffrn_orient_matrix_UB_13      0.0333881000
_diffrn_orient_matrix_UB_21      -0.0285965000
_diffrn_orient_matrix_UB_22      0.0454709000
_diffrn_orient_matrix_UB_23      -0.0051390000
_diffrn_orient_matrix_UB_31      -0.0182711000
_diffrn_orient_matrix_UB_32      -0.0294923000
_diffrn_orient_matrix_UB_33      0.0236662000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6685
_reflns_number_total             7561
_reflns_odcompleteness_completeness 98.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.975
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7561
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0299P)²+0.7645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0728
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Tb1 Tb 0.001030(10) 0.916910(14) 0.405412(9) 0.00624(6) Uani 1 1 d . . .
Tb2 Tb 0.497662(10) 0.569259(14) 0.601136(9) 0.00689(6) Uani 1 1 d . . .
S3 S 0.25036(5) 0.79523(8) 0.41038(5) 0.01107(19) Uani 1 1 d . . .
S14 S 0.24412(5) 0.70701(8) 0.61034(5) 0.01111(19) Uani 1 1 d . . .
S25 S 0.26399(6) 0.27363(8) 0.55926(5) 0.01223(19) Uani 1 1 d . . .
O10 O 0.10109(15) 0.9339(2) 0.35161(14) 0.0107(5) Uani 1 1 d . . .
O21 O 0.40481(16) 0.5830(2) 0.66402(15) 0.0152(6) Uani 1 1 d . . .
O35 O 0.40761(16) 0.4140(2) 0.55876(15) 0.0165(6) Uani 1 1 d . . .
O20 O 0.59609(14) 0.5370(2) 0.71837(14) 0.0123(5) Uani 1 1 d . . .
O9 O -0.07810(15) 0.9096(2) 0.27474(14) 0.0133(6) Uani 1 1 d . . .
O32 O 0.08026(15) 1.0527(2) 0.49489(14) 0.0127(6) Uani 1 1 d . . .
O24 O -0.07064(16) 1.0916(2) 0.37538(15) 0.0180(6) Uani 1 1 d . . .
O13 O 0.57582(15) 0.4314(2) 0.56608(15) 0.0151(6) Uani 1 1 d . . .
O34 O 0.57896(15) 0.6715(2) 0.54606(15) 0.0153(6) Uani 1 1 d . . .
O23 O 0.08231(16) 0.8206(2) 0.51974(14) 0.0148(6) Uani 1 1 d . . .
C8 C 0.1163(2) 0.8882(3) 0.2944(2) 0.0079(7) Uani 1 1 d . . .
O36 O 0.01420(16) 0.7257(2) 0.36897(15) 0.0171(6) Uani 1 1 d . . .
O12 O 0.39592(15) 0.6869(2) 0.51591(14) 0.0162(6) Uani 1 1 d . . .
C19 C 0.3749(2) 0.5874(3) 0.7165(2) 0.0101(8) Uani 1 1 d . . .
O43 O 0.52572(17) 0.7562(2) 0.66403(15) 0.0189(6) Uani 1 1 d . . .
C4 C 0.1865(2) 0.8073(3) 0.3150(2) 0.0110(7) Uani 1 1 d . . .
O31 O -0.11692(16) 0.8168(2) 0.41230(14) 0.0162(6) Uani 1 1 d . . .
N38 N 0.04522(19) 0.5378(3) 0.38654(18) 0.0156(7) Uani 1 1 d . . .
C33 C 0.3894(2) 0.3401(3) 0.5058(2) 0.0125(8) Uani 1 1 d . . .
C15 C 0.2984(2) 0.6536(3) 0.7017(2) 0.0105(7) Uani 1 1 d . . .
C26 C 0.2014(2) 0.1610(3) 0.5124(2) 0.0116(8) Uani 1 1 d . . .
C17 C 0.1930(2) 0.7539(3) 0.7226(2) 0.0153(8) Uani 1 1 d . . .
H17 H 0.1628 0.7842 0.7511 0.018 Uiso 1 1 calc R . .
C16 C 0.2635(2) 0.6846(3) 0.7551(2) 0.0144(8) Uani 1 1 d . . .
H16 H 0.2839 0.6625 0.8071 0.017 Uiso 1 1 calc R . .
C22 C -0.1036(2) 1.1611(3) 0.4079(2) 0.0122(8) Uani 1 1 d . . .
C29 C 0.3228(2) 0.2581(3) 0.5014(2) 0.0125(8) Uani 1 1 d . . .
C18 C 0.1742(2) 0.7714(3) 0.6448(2) 0.0119(8) Uani 1 1 d . . .
C30 C -0.1291(2) 0.8690(3) 0.4675(2) 0.0098(7) Uani 1 1 d . . .
C27 C 0.2263(2) 0.1135(3) 0.4555(2) 0.0164(8) Uani 1 1 d . . .
H27 H 0.2001 0.0518 0.4246 0.020 Uiso 1 1 calc R . .
C11 C 0.3809(2) 0.6470(3) 0.4485(2) 0.0106(7) Uani 1 1 d . . .
C6 C 0.2802(2) 0.6709(3) 0.3079(2) 0.0177(8) Uani 1 1 d . . .
H6 H 0.3045 0.6185 0.2844 0.021 Uiso 1 1 calc R . .
C28 C 0.2955(2) 0.1688(3) 0.4497(2) 0.0145(8) Uani 1 1 d . . .
H28 H 0.3205 0.1473 0.4144 0.017 Uiso 1 1 calc R . .
C37 C 0.0631(2) 0.6480(3) 0.4002(2) 0.0158(8) Uani 1 1 d . . .
H37 H 0.1147 0.6679 0.4348 0.019 Uiso 1 1 calc R . .
C7 C 0.3089(2) 0.6938(3) 0.3858(2) 0.0128(8) Uani 1 1 d . . .
C39 C -0.0374(2) 0.5047(3) 0.3368(2) 0.0215(9) Uani 1 1 d . . .
H39A H -0.0360 0.4273 0.3176 0.026 Uiso 1 1 calc R . .
H39B H -0.0559 0.5558 0.2923 0.026 Uiso 1 1 calc R . .
N45 N 0.5662(3) 0.9431(3) 0.6667(3) 0.0393(11) Uani 1 1 d . . .
C41 C 0.1069(3) 0.4488(4) 0.4226(2) 0.0243(10) Uani 1 1 d . . .
H41A H 0.0814 0.3869 0.4414 0.029 Uiso 1 1 calc R . .
H41B H 0.1502 0.4813 0.4668 0.029 Uiso 1 1 calc R . .
C5 C 0.2091(2) 0.7359(3) 0.2669(2) 0.0179(9) Uani 1 1 d . . .
H5 H 0.1812 0.7305 0.2136 0.021 Uiso 1 1 calc R . .
C40 C -0.0974(3) 0.5091(4) 0.3797(3) 0.0319(11) Uani 1 1 d . . .
H40A H -0.1507 0.4860 0.3453 0.048 Uiso 1 1 calc R . .
H40B H -0.1001 0.5861 0.3974 0.048 Uiso 1 1 calc R . .
H40C H -0.0795 0.4581 0.4235 0.048 Uiso 1 1 calc R . .
C42 C 0.1436(3) 0.4014(4) 0.3649(3) 0.0360(12) Uani 1 1 d . . .
H42A H 0.1012 0.3654 0.3226 0.054 Uiso 1 1 calc R . .
H42B H 0.1851 0.3459 0.3903 0.054 Uiso 1 1 calc R . .
H42C H 0.1676 0.4630 0.3453 0.054 Uiso 1 1 calc R . .
C44 C 0.5277(3) 0.8497(4) 0.6324(3) 0.0364(12) Uani 1 1 d . . .
H44 H 0.4991 0.8543 0.5792 0.044 Uiso 1 1 calc R . .
C46 C 0.6079(3) 0.9462(4) 0.7535(3) 0.0488(15) Uani 1 1 d . . .
H46A H 0.5717 0.9836 0.7762 0.059 Uiso 1 1 calc R . .
H46B H 0.6163 0.8679 0.7728 0.059 Uiso 1 1 calc R . .
O50 O 0.0000 1.1859(4) 0.2500 0.0525(14) Uani 1 2 d S . .
C49 C 0.5147(4) 1.1436(5) 0.6424(4) 0.074(2) Uani 1 1 d . . .
H49A H 0.5151 1.2102 0.6117 0.112 Uiso 1 1 calc R . .
H49B H 0.5391 1.1622 0.6966 0.112 Uiso 1 1 calc R . .
H49C H 0.4591 1.1189 0.6315 0.112 Uiso 1 1 calc R . .
C48 C 0.5625(5) 1.0493(5) 0.6227(4) 0.068(2) Uani 1 1 d . . .
H48A H 0.5379 1.0323 0.5676 0.082 Uiso 1 1 calc R . .
H48B H 0.6180 1.0761 0.6323 0.082 Uiso 1 1 calc R . .
C47 C 0.6878(4) 1.0064(5) 0.7800(5) 0.088(3) Uani 1 1 d . . .
H47A H 0.7197 0.9818 0.7494 0.132 Uiso 1 1 calc R . .
H47B H 0.7168 0.9888 0.8338 0.132 Uiso 1 1 calc R . .
H47C H 0.6788 1.0878 0.7741 0.132 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
Tb1 Tb1 3.9846(3) 3_576 ?
Tb1 O10 2.288(3) . ?
Tb1 O9 2.312(2) . ?
Tb1 O32 2.696(3) 3_576 ?
Tb1 O32 2.348(2) . ?
Tb1 O24 2.348(3) . ?
Tb1 O23 2.363(2) . ?
Tb1 O36 2.358(3) . ?
Tb1 O31 2.399(2) . ?
Tb1 C30 2.918(4) . ?
Tb2 O21 2.293(3) . ?
Tb2 O35 2.339(2) . ?
Tb2 O20 2.264(2) . ?
Tb2 O13 2.883(3) 3_666 ?
Tb2 O13 2.333(3) . ?
Tb2 O34 2.330(2) . ?
Tb2 O12 2.349(2) . ?
Tb2 O43 2.431(3) . ?
Tb2 C11 2.970(3) . ?
S3 C4 1.720(3) . ?
S3 C7 1.719(4) . ?
S14 C15 1.727(4) . ?
S14 C18 1.725(4) . ?
S25 C26 1.729(4) . ?
S25 C29 1.721(4) . ?
O10 C8 1.283(4) . ?
O21 C19 1.244(4) . ?
O35 C33 1.253(4) . ?
O20 C19 1.268(4) 2_656 ?
O9 C8 1.235(4) 2 ?
O32 Tb1 2.696(3) 3_576 ?
O32 C30 1.273(4) 3_576 ?
O24 C22 1.255(4) . ?
O13 Tb2 2.883(3) 3_666 ?
O13 C11 1.269(4) 3_666 ?
O34 C33 1.261(4) 3_666 ?
O23 C22 1.267(4) 3_576 ?
C8 O9 1.235(4) 2 ?
C8 C4 1.482(5) . ?
O36 C37 1.237(4) . ?
O12 C11 1.261(4) . ?
C19 O20 1.268(4) 2_656 ?
C19 C15 1.478(5) . ?
O43 C44 1.239(5) . ?
C4 C5 1.366(5) . ?
O31 C30 1.260(4) . ?
N38 C37 1.322(5) . ?
N38 C39 1.459(5) . ?
N38 C41 1.472(5) . ?
C33 O34 1.261(4) 3_666 ?
C33 C29 1.481(5) . ?
C15 C16 1.369(5) . ?
C26 C30 1.470(5) 3_566 ?
C26 C27 1.376(5) . ?
C17 C16 1.413(5) . ?
C17 C18 1.363(5) . ?
C22 O23 1.267(4) 3_576 ?
C22 C18 1.493(5) 3_576 ?
C29 C28 1.375(5) . ?
C18 C22 1.494(5) 3_576 ?
C30 O32 1.273(4) 3_576 ?
C30 C26 1.470(5) 3_566 ?
C27 C28 1.402(5) . ?
C11 O13 1.269(4) 3_666 ?
C11 C7 1.477(5) . ?
C6 C7 1.364(5) . ?
C6 C5 1.420(5) . ?
C39 C40 1.510(6) . ?
N45 C44 1.317(6) . ?
N45 C46 1.502(7) . ?
N45 C48 1.465(7) . ?
C41 C42 1.518(6) . ?
C46 C47 1.478(7) . ?
C49 C48 1.495(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 Tb1 Tb1 124.96(6) . 3_576 ?
O10 Tb1 O9 79.77(9) . . ?
O10 Tb1 O32 159.77(8) . 3_576 ?
O10 Tb1 O32 83.98(9) . . ?
O10 Tb1 O24 104.17(9) . . ?
O10 Tb1 O23 96.60(9) . . ?
O10 Tb1 O36 78.20(9) . . ?
O10 Tb1 O31 148.93(8) . . ?
O10 Tb1 C30 173.59(9) . . ?
O9 Tb1 Tb1 137.59(6) . 3_576 ?
O9 Tb1 O32 137.86(9) . . ?
O9 Tb1 O32 116.46(8) . 3_576 ?
O9 Tb1 O24 73.36(9) . . ?
O9 Tb1 O23 149.09(9) . . ?
O9 Tb1 O36 75.67(9) . . ?
O9 Tb1 O31 80.02(9) . . ?
O9 Tb1 C30 97.82(9) . . ?
O32 Tb1 Tb1 34.84(5) 3_576 3_576 ?
O32 Tb1 Tb1 41.00(6) . 3_576 ?
O32 Tb1 O32 75.84(9) . 3_576 ?
O32 Tb1 O23 71.06(9) . . ?
O32 Tb1 O36 137.94(9) . . ?
O32 Tb1 O31 126.41(9) . . ?
O32 Tb1 C30 25.81(8) 3_576 . ?
O32 Tb1 C30 101.60(9) . . ?
O24 Tb1 Tb1 67.59(6) . 3_576 ?
O24 Tb1 O32 71.63(9) . 3_576 ?
O24 Tb1 O32 73.43(9) . . ?
O24 Tb1 O23 136.32(9) . . ?
O24 Tb1 O36 147.90(9) . . ?
O24 Tb1 O31 92.29(10) . . ?
O24 Tb1 C30 80.63(10) . . ?
O23 Tb1 Tb1 68.98(6) . 3_576 ?
O23 Tb1 O32 75.67(8) . 3_576 ?
O23 Tb1 O31 88.85(9) . . ?
O23 Tb1 C30 82.39(9) . . ?
O36 Tb1 Tb1 137.43(6) . 3_576 ?
O36 Tb1 O32 116.23(8) . 3_576 ?
O36 Tb1 O23 73.55(9) . . ?
O36 Tb1 O31 74.08(9) . . ?
O36 Tb1 C30 95.47(10) . . ?
O31 Tb1 Tb1 85.55(6) . 3_576 ?
O31 Tb1 O32 50.85(8) . 3_576 ?
O31 Tb1 C30 25.06(9) . . ?
C30 Tb1 Tb1 60.62(7) . 3_576 ?
O21 Tb2 O35 73.42(9) . . ?
O21 Tb2 O13 140.02(9) . . ?
O21 Tb2 O13 114.04(8) . 3_666 ?
O21 Tb2 O34 145.28(9) . . ?
O21 Tb2 O12 78.22(9) . . ?
O21 Tb2 O43 76.03(9) . . ?
O21 Tb2 C11 94.83(10) . . ?
O35 Tb2 O13 69.35(8) . 3_666 ?
O35 Tb2 O12 88.18(9) . . ?
O35 Tb2 O43 148.15(9) . . ?
O35 Tb2 C11 76.37(10) . . ?
O20 Tb2 O21 87.97(9) . . ?
O20 Tb2 O35 112.56(9) . . ?
O20 Tb2 O13 80.11(9) . . ?
O20 Tb2 O13 156.63(8) . 3_666 ?
O20 Tb2 O34 97.20(9) . . ?
O20 Tb2 O12 150.80(9) . . ?
O20 Tb2 O43 74.79(9) . . ?
O20 Tb2 C11 171.07(9) . . ?
O13 Tb2 O35 76.31(9) . . ?
O13 Tb2 O13 77.82(8) . 3_666 ?
O13 Tb2 O12 126.35(9) . . ?
O13 Tb2 O43 134.96(9) . . ?
O13 Tb2 C11 25.00(8) 3_666 . ?
O13 Tb2 C11 102.80(9) . . ?
O34 Tb2 O35 133.40(9) . . ?
O34 Tb2 O13 74.47(9) . . ?
O34 Tb2 O13 69.54(8) . 3_666 ?
O34 Tb2 O12 80.97(9) . . ?
O34 Tb2 O43 72.37(9) . . ?
O34 Tb2 C11 75.72(9) . . ?
O12 Tb2 O13 48.85(8) . 3_666 ?
O12 Tb2 O43 76.95(9) . . ?
O12 Tb2 C11 23.98(9) . . ?
O43 Tb2 O13 116.67(8) . 3_666 ?
O43 Tb2 C11 97.64(9) . . ?
C7 S3 C4 91.15(18) . . ?
C18 S14 C15 90.95(17) . . ?
C29 S25 C26 91.10(18) . . ?
C8 O10 Tb1 136.2(2) . . ?
C19 O21 Tb2 161.7(3) . . ?
C33 O35 Tb2 138.3(2) . . ?
C19 O20 Tb2 137.7(2) 2_656 . ?
C8 O9 Tb1 170.1(2) 2 . ?
Tb1 O32 Tb1 104.16(9) . 3_576 ?
C30 O32 Tb1 86.9(2) 3_576 3_576 ?
C30 O32 Tb1 168.3(2) 3_576 . ?
C22 O24 Tb1 137.7(2) . . ?
Tb2 O13 Tb2 102.19(8) . 3_666 ?
C11 O13 Tb2 81.3(2) 3_666 3_666 ?
C11 O13 Tb2 176.0(2) 3_666 . ?
C33 O34 Tb2 139.7(2) 3_666 . ?
C22 O23 Tb1 135.7(2) 3_576 . ?
O10 C8 C4 116.1(3) . . ?
O9 C8 O10 124.6(3) 2 . ?
O9 C8 C4 119.3(3) 2 . ?
C37 O36 Tb1 132.7(2) . . ?
C11 O12 Tb2 106.8(2) . . ?
O21 C19 O20 125.0(3) . 2_656 ?
O21 C19 C15 118.1(3) . . ?
O20 C19 C15 116.8(3) 2_656 . ?
C44 O43 Tb2 126.7(3) . . ?
C8 C4 S3 119.6(3) . . ?
C5 C4 S3 112.2(3) . . ?
C5 C4 C8 128.2(3) . . ?
C30 O31 Tb1 101.2(2) . . ?
C37 N38 C39 119.3(3) . . ?
C37 N38 C41 120.8(3) . . ?
C39 N38 C41 119.9(3) . . ?
O35 C33 O34 126.9(3) . 3_666 ?
O35 C33 C29 117.8(3) . . ?
O34 C33 C29 115.4(3) 3_666 . ?
C19 C15 S14 121.2(3) . . ?
C16 C15 S14 111.8(3) . . ?
C16 C15 C19 126.9(3) . . ?
C30 C26 S25 120.0(3) 3_566 . ?
C27 C26 S25 111.9(3) . . ?
C27 C26 C30 128.1(3) . 3_566 ?
C18 C17 C16 112.6(3) . . ?
C15 C16 C17 112.5(3) . . ?
O24 C22 O23 126.3(3) . 3_576 ?
O24 C22 C18 116.0(3) . 3_576 ?
O23 C22 C18 117.6(3) 3_576 3_576 ?
C33 C29 S25 121.3(3) . . ?
C28 C29 S25 111.7(3) . . ?
C28 C29 C33 126.8(3) . . ?
C17 C18 S14 112.1(3) . . ?
C17 C18 C22 126.8(3) . 3_576 ?
C22 C18 S14 121.1(3) 3_576 . ?
O32 C30 Tb1 67.30(19) 3_576 . ?
O32 C30 C26 120.0(3) 3_576 3_566 ?
O31 C30 Tb1 53.75(17) . . ?
O31 C30 O32 121.0(3) . 3_576 ?
O31 C30 C26 119.0(3) . 3_566 ?
C26 C30 Tb1 171.9(2) 3_566 . ?
C26 C27 C28 112.2(3) . . ?
O13 C11 Tb2 73.67(19) 3_666 . ?
O13 C11 C7 120.3(3) 3_666 . ?
O12 C11 Tb2 49.22(17) . . ?
O12 C11 O13 122.4(3) . 3_666 ?
O12 C11 C7 117.3(3) . . ?
C7 C11 Tb2 164.1(3) . . ?
C7 C6 C5 112.6(3) . . ?
C29 C28 C27 113.1(3) . . ?
O36 C37 N38 122.9(4) . . ?
C11 C7 S3 117.8(3) . . ?
C6 C7 S3 112.0(3) . . ?
C6 C7 C11 130.2(3) . . ?
N38 C39 C40 111.9(3) . . ?
C44 N45 C46 120.2(4) . . ?
C44 N45 C48 121.0(5) . . ?
C48 N45 C46 118.5(4) . . ?
N38 C41 C42 111.0(3) . . ?
C4 C5 C6 112.0(3) . . ?
O43 C44 N45 126.5(5) . . ?
C47 C46 N45 114.2(6) . . ?
N45 C48 C49 114.1(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C27 H27 O10 0.93 2.24 3.138(4) 161.3 1_545
C6 H6 O20 0.93 2.51 3.382(5) 155.2 3_666
C5 H5 O31 0.93 2.41 3.254(4) 151.4 2

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
10 12 -16 0.0633 10.0289 11.9784 -16.0092 0.0728 0.3401 -0.9154
0 0 24 0.0318 0.0070 0.0325 24.0079 0.8027 -0.1221 0.5671
0 0 -24 0.0318 -0.0070 -0.0325 -24.0079 -0.8027 0.1221 -0.5671
-16 -12 1 0.0487 -16.0372 -12.0016 1.0039 -0.7384 -0.0923 0.6707
16 12 -1 0.0487 16.0372 12.0016 -1.0039 0.7384 0.0923 -0.6707
6 -15 6 0.0653 5.9720 -14.9831 6.0080 -0.0536 -0.8829 0.4750
16 -12 -4 0.0672 15.9824 -11.9930 -3.9958 -0.0312 -0.9818 -0.0329
-13 14 0 0.0781 -12.9771 13.9882 -0.0061 0.0351 1.0072 -0.1756
-22 1 18 0.0863 -22.0070 1.0134 18.0042 0.0287 0.5829 0.7983
7 -2 20 0.0235 7.0060 -1.9687 20.0078 0.8044 -0.3927 0.4036
7 -12 -18 0.0501 6.9723 -12.0163 -18.0010 -0.7453 -0.6533 -0.1990
-8 11 19 0.0477 -7.9750 11.0175 19.0016 0.7236 0.6314 0.2705

####################################################################### 
# 
# 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_b23_lt_mo
_database_code_depnum_ccdc_archive 'CCDC 1421520'
_audit_update_record             
;
2015-09-01 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;
_audit_creation_date             2015-05-28
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H28 N2 O14 S3 Yb2, 0.5(O)'
_chemical_formula_sum            'C23.50 H27 N8 O13.50 S3 Yb2'
_chemical_formula_weight         1079.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S Yb'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 '-x, -y, -z'
4 'x, -y, z-1/2'

_cell_length_a                   17.2053(8)
_cell_length_b                   11.6462(4)
_cell_length_c                   18.2629(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.462(5)
_cell_angle_gamma                90.00
_cell_volume                     3428.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5497
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.0360
_cell_measurement_theta_min      2.3680
_exptl_absorpt_coefficient_mu    5.679
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.092
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11097
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.12
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9987
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9879
_diffrn_measured_fraction_theta_max 0.8731
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -10.00   99.00   1.0000   27.0250
omega____ theta____ kappa____ phi______ frames
    -       26.8824   57.0000  150.0000 109

#__ type_ start__ end____ width___ exp.time_
  2 omega  -41.00   65.00   1.0000   27.0250
omega____ theta____ kappa____ phi______ frames
    -       26.8824  -57.0000  -90.0000 106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0364505000
_diffrn_orient_matrix_UB_12      0.0120861000
_diffrn_orient_matrix_UB_13      -0.0323173000
_diffrn_orient_matrix_UB_21      0.0131266000
_diffrn_orient_matrix_UB_22      0.0577303000
_diffrn_orient_matrix_UB_23      0.0000186000
_diffrn_orient_matrix_UB_31      0.0209146000
_diffrn_orient_matrix_UB_32      -0.0150921000
_diffrn_orient_matrix_UB_33      -0.0259245000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6746
_reflns_number_total             7433
_reflns_odcompleteness_completeness 98.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         5.311
_refine_diff_density_min         -2.022
_refine_diff_density_rms         0.233
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         7433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0186P)²+76.9088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1118
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Yb1 Yb 0.49724(2) 0.07133(3) 0.10204(2) 0.00873(9) Uani 1 1 d . . .
Yb2 Yb 0.99839(2) 0.41658(3) 0.595689(19) 0.00695(9) Uani 1 1 d . . .
S3 S 0.75521(12) 0.21080(18) 0.39112(11) 0.0109(4) Uani 1 1 d . . .
S14 S 1.26288(13) 0.22461(19) 0.55761(12) 0.0134(4) Uani 1 1 d . . .
S25 S 1.25117(13) 0.29118(19) 0.90790(12) 0.0135(4) Uani 1 1 d . . .
O32 O 1.0764(3) 0.4112(5) 0.7237(3) 0.0142(12) Uani 1 1 d . . .
N11 N 0.6229(5) 0.0926(8) 0.2848(5) 0.0279(19) Uani 1 1 d . . .
O13 O 0.5944(4) 0.0846(6) 0.3383(3) 0.0170(13) Uani 1 1 d . . .
O24 O 1.4063(4) 0.0788(6) 0.5569(4) 0.0197(14) Uani 1 1 d . . .
O10 O 0.9187(4) 0.3257(5) 0.4828(3) 0.0151(13) Uani 1 1 d . . .
C33 C 1.3828(5) 0.1417(7) 0.9432(5) 0.0158(18) Uani 1 1 d . . .
C17 C 1.2965(6) 0.3253(8) 0.4486(6) 0.022(2) Uani 1 1 d . . .
H17 H 1.3216 0.3453 0.4128 0.026 Uiso 1 1 calc R . .
C30 C 1.1148(5) 0.3885(7) 0.7932(5) 0.0081(15) Uiso 1 1 d . . .
O34 O 1.3974(4) 0.1750(6) 1.0115(4) 0.0222(14) Uani 1 1 d . . .
C4 C 0.8252(5) 0.2773(8) 0.3575(5) 0.0141(17) Uani 1 1 d . . .
O36 O 0.9881(4) 0.2298(5) 0.6303(3) 0.0152(13) Uani 1 1 d . . .
C22 C 1.3903(5) 0.1517(7) 0.5046(5) 0.0126(17) Uani 1 1 d . . .
N38 N 0.9558(5) 0.0417(6) 0.6135(4) 0.0167(16) Uani 1 1 d . . .
C19 C 1.1269(5) 0.3720(7) 0.5272(5) 0.0116(16) Uani 1 1 d . . .
O35 O 1.4254(4) 0.0679(6) 0.9235(4) 0.0230(15) Uani 1 1 d . . .
C27 C 1.2092(6) 0.2413(9) 0.7618(5) 0.024(2) Uani 1 1 d . . .
H27 H 1.1816 0.2396 0.7080 0.029 Uiso 1 1 calc R . .
C39 C 1.0384(6) 0.0069(8) 0.6636(6) 0.025(2) Uani 1 1 d . . .
H39A H 1.0362 -0.0700 0.6832 0.030 Uiso 1 1 calc R . .
H39B H 1.0582 0.0584 0.7080 0.030 Uiso 1 1 calc R . .
C37 C 0.9387(6) 0.1517(8) 0.5998(5) 0.0160(18) Uani 1 1 d . . .
H37 H 0.8864 0.1717 0.5652 0.019 Uiso 1 1 calc R . .
C8 C 0.8955(5) 0.3465(7) 0.4105(5) 0.0123(17) Uani 1 1 d . . .
O31 O 1.1009(3) 0.4306(5) 0.8520(3) 0.0131(12) Uani 1 1 d . . .
O21 O 1.0805(4) 0.4489(5) 0.4873(4) 0.0175(13) Uani 1 1 d . . .
O23 O 1.4222(4) 0.1655(6) 0.4532(4) 0.0190(14) Uani 1 1 d . . .
O43 O 0.5213(4) 0.2567(6) 0.1591(4) 0.0266(16) Uani 1 1 d . . .
O20 O 1.1135(4) 0.3262(6) 0.5836(4) 0.0187(14) Uani 1 1 d . . .
O12 O 0.5920(4) 0.0444(6) 0.2185(3) 0.0203(14) Uani 1 1 d . . .
C7 C 0.7001(5) 0.1595(8) 0.2994(5) 0.0140(17) Uani 1 1 d . . .
C26 C 1.1867(5) 0.3076(7) 0.8121(5) 0.0116(16) Uiso 1 1 d . . .
C16 C 1.2280(6) 0.3835(8) 0.4538(5) 0.0179(19) Uani 1 1 d . . .
H16 H 1.2033 0.4463 0.4230 0.022 Uiso 1 1 calc R . .
C18 C 1.3239(5) 0.2368(8) 0.5001(5) 0.0140(17) Uani 1 1 d . . .
C6 C 0.7357(5) 0.1904(9) 0.2453(5) 0.018(2) Uani 1 1 d . . .
H6 H 0.7157 0.1681 0.1931 0.022 Uiso 1 1 calc R . .
C29 C 1.3107(6) 0.1943(8) 0.8808(5) 0.0167(18) Uani 1 1 d . . .
C5 C 0.8059(6) 0.2596(9) 0.2790(5) 0.020(2) Uani 1 1 d . . .
H5 H 0.8365 0.2905 0.2506 0.025 Uiso 1 1 calc R . .
C28 C 1.2804(6) 0.1752(9) 0.8021(5) 0.024(2) Uani 1 1 d . . .
H28 H 1.3043 0.1236 0.7772 0.029 Uiso 1 1 calc R . .
C41 C 0.8926(7) -0.0459(9) 0.5784(6) 0.027(2) Uani 1 1 d . . .
H41A H 0.9172 -0.1081 0.5586 0.032 Uiso 1 1 calc R . .
H41B H 0.8486 -0.0127 0.5345 0.032 Uiso 1 1 calc R . .
C40 C 1.0978(7) 0.0089(11) 0.6192(8) 0.041(3) Uani 1 1 d . . .
H40A H 1.0803 -0.0461 0.5775 0.061 Uiso 1 1 calc R . .
H40B H 1.1526 -0.0100 0.6539 0.061 Uiso 1 1 calc R . .
H40C H 1.0982 0.0842 0.5979 0.061 Uiso 1 1 calc R . .
C15 C 1.2013(5) 0.3376(7) 0.5094(5) 0.0139(17) Uani 1 1 d . . .
C45 C 0.5592(9) 0.4433(10) 0.1607(8) 0.044(3) Uani 1 1 d . . .
C42 C 0.8560(8) -0.0935(12) 0.6367(7) 0.047(4) Uani 1 1 d . . .
H42A H 0.8166 -0.1525 0.6122 0.071 Uiso 1 1 calc R . .
H42B H 0.8289 -0.0329 0.6541 0.071 Uiso 1 1 calc R . .
H42C H 0.8996 -0.1252 0.6807 0.071 Uiso 1 1 calc R . .
O9 O 0.9265(4) 0.4181(5) 0.3777(4) 0.0174(13) Uani 1 1 d . . .
C44 C 0.5161(14) 0.3464(14) 0.1279(8) 0.082(6) Uani 1 1 d . . .
H44 H 0.4798 0.3518 0.0765 0.099 Uiso 1 1 calc R . .
C46 C 0.6049(13) 0.4476(17) 0.2488(12) 0.095(7) Uani 1 1 d . . .
H46A H 0.5667 0.4793 0.2720 0.114 Uiso 1 1 calc R . .
H46B H 0.6156 0.3689 0.2669 0.114 Uiso 1 1 calc R . .
C49 C 0.5090(13) 0.644(2) 0.1396(16) 0.126(10) Uani 1 1 d . . .
H49A H 0.5060 0.7089 0.1063 0.188 Uiso 1 1 calc R . .
H49B H 0.5396 0.6646 0.1928 0.188 Uiso 1 1 calc R . .
H49C H 0.4539 0.6208 0.1350 0.188 Uiso 1 1 calc R . .
C48 C 0.552(2) 0.5462(15) 0.1155(15) 0.147(13) Uani 1 1 d . . .
H48A H 0.5218 0.5284 0.0610 0.177 Uiso 1 1 calc R . .
H48B H 0.6072 0.5711 0.1196 0.177 Uiso 1 1 calc R . .
C47 C 0.6827(17) 0.510(2) 0.282(2) 0.25(3) Uani 1 1 d . . .
H47A H 0.6834 0.5731 0.2480 0.378 Uiso 1 1 calc R . .
H47B H 0.7282 0.4595 0.2864 0.378 Uiso 1 1 calc R . .
H47C H 0.6877 0.5391 0.3324 0.378 Uiso 1 1 calc R . .
O1 O 1.0000 0.3181(12) 0.2500 0.059(4) Uani 1 2 d S . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 Yb1 4.1121(7) 3_655 ?
Yb1 O13 2.214(6) 2_655 ?
Yb1 O24 2.298(6) 4_455 ?
Yb1 C33 2.995(9) 1_454 ?
Yb1 O34 2.270(6) 1_454 ?
Yb1 O35 2.248(6) 3_756 ?
Yb1 O35 3.056(7) 1_454 ?
Yb1 O23 2.263(6) 2_755 ?
Yb1 O43 2.370(7) . ?
Yb1 O12 2.203(6) . ?
Yb2 Yb2 4.0162(7) 3_766 ?
Yb2 O32 2.253(6) . ?
Yb2 O10 2.297(6) . ?
Yb2 O36 2.289(6) . ?
Yb2 C19 2.942(8) . ?
Yb2 O31 2.235(6) 2_756 ?
Yb2 O21 2.831(6) . ?
Yb2 O21 2.271(6) 3_766 ?
Yb2 O20 2.321(6) . ?
Yb2 O9 2.274(6) 3_766 ?
S3 C4 1.716(9) . ?
S3 C7 1.718(9) . ?
S14 C18 1.731(9) . ?
S14 C15 1.725(9) . ?
S25 C26 1.724(8) . ?
S25 C29 1.709(9) . ?
O32 C30 1.237(10) . ?
N11 O13 1.239(10) . ?
N11 O12 1.271(11) . ?
N11 C7 1.482(11) . ?
O13 Yb1 2.214(6) 2_655 ?
O24 Yb1 2.298(6) 4_656 ?
O24 C22 1.234(10) . ?
O10 C8 1.263(10) . ?
C33 Yb1 2.995(9) 1_656 ?
C33 O34 1.245(11) . ?
C33 O35 1.261(11) . ?
C33 C29 1.493(12) . ?
C17 C16 1.392(12) . ?
C17 C18 1.364(12) . ?
C30 O31 1.278(10) . ?
C30 C26 1.496(11) . ?
O34 Yb1 2.270(6) 1_656 ?
C4 C8 1.493(12) . ?
C4 C5 1.370(12) . ?
O36 C37 1.237(11) . ?
C22 O23 1.253(10) . ?
C22 C18 1.492(11) . ?
N38 C39 1.454(12) . ?
N38 C37 1.318(11) . ?
N38 C41 1.466(12) . ?
C19 O21 1.251(10) . ?
C19 O20 1.250(10) . ?
C19 C15 1.481(11) . ?
O35 Yb1 3.056(7) 1_656 ?
O35 Yb1 2.248(6) 3_756 ?
C27 C26 1.355(12) . ?
C27 C28 1.416(13) . ?
C39 C40 1.511(15) . ?
C8 O9 1.250(10) . ?
O31 Yb2 2.235(6) 2_756 ?
O21 Yb2 2.271(6) 3_766 ?
O23 Yb1 2.263(6) 2_755 ?
O43 C44 1.179(17) . ?
C7 C6 1.382(12) . ?
C16 C15 1.362(12) . ?
C6 C5 1.402(12) . ?
C29 C28 1.365(12) . ?
C41 C42 1.519(15) . ?
C45 C44 1.37(2) . ?
C45 C46 1.52(2) . ?
C45 C48 1.44(2) . ?
O9 Yb2 2.274(6) 3_766 ?
C46 C47 1.46(3) . ?
C49 C48 1.51(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O13 Yb1 Yb1 136.10(16) 2_655 3_655 ?
O13 Yb1 O24 73.6(2) 2_655 4_455 ?
O13 Yb1 C33 96.7(2) 2_655 1_454 ?
O13 Yb1 O34 80.4(2) 2_655 1_454 ?
O13 Yb1 O35 136.7(3) 2_655 3_756 ?
O13 Yb1 O35 115.7(2) 2_655 1_454 ?
O13 Yb1 O23 147.0(2) 2_655 2_755 ?
O13 Yb1 O43 76.4(2) 2_655 . ?
O24 Yb1 Yb1 66.15(16) 4_455 3_655 ?
O24 Yb1 C33 74.1(2) 4_455 1_454 ?
O24 Yb1 O35 68.7(2) 4_455 1_454 ?
O24 Yb1 O43 147.5(2) 4_455 . ?
C33 Yb1 Yb1 56.53(17) 1_454 3_655 ?
C33 Yb1 O35 24.0(2) 1_454 1_454 ?
O34 Yb1 Yb1 78.82(17) 1_454 3_655 ?
O34 Yb1 O24 84.1(2) 1_454 4_455 ?
O34 Yb1 C33 22.4(2) 1_454 1_454 ?
O34 Yb1 O35 46.3(2) 1_454 1_454 ?
O34 Yb1 O43 78.9(2) 1_454 . ?
O35 Yb1 Yb1 32.51(11) 1_454 3_655 ?
O35 Yb1 Yb1 46.94(18) 3_756 3_655 ?
O35 Yb1 O24 75.8(2) 3_756 4_455 ?
O35 Yb1 C33 103.5(2) 3_756 1_454 ?
O35 Yb1 O34 125.8(2) 3_756 1_454 ?
O35 Yb1 O35 79.4(2) 3_756 1_454 ?
O35 Yb1 O23 76.0(2) 3_756 2_755 ?
O35 Yb1 O43 136.4(2) 3_756 . ?
O23 Yb1 Yb1 65.15(16) 2_755 3_655 ?
O23 Yb1 O24 130.9(2) 2_755 4_455 ?
O23 Yb1 C33 74.5(2) 2_755 1_454 ?
O23 Yb1 O34 81.0(2) 2_755 1_454 ?
O23 Yb1 O35 67.2(2) 2_755 1_454 ?
O23 Yb1 O43 73.4(2) 2_755 . ?
O43 Yb1 Yb1 135.31(18) . 3_655 ?
O43 Yb1 C33 97.5(2) . 1_454 ?
O43 Yb1 O35 115.1(2) . 1_454 ?
O12 Yb1 Yb1 125.00(18) . 3_655 ?
O12 Yb1 O13 87.1(2) . 2_655 ?
O12 Yb1 O24 114.8(2) . 4_455 ?
O12 Yb1 C33 171.1(2) . 1_454 ?
O12 Yb1 O34 153.5(3) . 1_454 ?
O12 Yb1 O35 78.8(2) . 3_756 ?
O12 Yb1 O35 156.1(2) . 1_454 ?
O12 Yb1 O23 97.9(2) . 2_755 ?
O12 Yb1 O43 75.5(3) . . ?
O32 Yb2 Yb2 137.06(15) . 3_766 ?
O32 Yb2 O10 150.5(2) . . ?
O32 Yb2 O36 76.3(2) . . ?
O32 Yb2 C19 100.0(2) . . ?
O32 Yb2 O21 135.4(2) . 3_766 ?
O32 Yb2 O21 117.87(19) . . ?
O32 Yb2 O20 82.4(2) . . ?
O32 Yb2 O9 73.4(2) . 3_766 ?
O10 Yb2 Yb2 68.13(15) . 3_766 ?
O10 Yb2 C19 80.7(2) . . ?
O10 Yb2 O21 73.81(19) . . ?
O10 Yb2 O20 88.1(2) . . ?
O36 Yb2 Yb2 136.52(15) . 3_766 ?
O36 Yb2 O10 74.3(2) . . ?
O36 Yb2 C19 95.2(2) . . ?
O36 Yb2 O21 115.1(2) . . ?
O36 Yb2 O20 75.3(2) . . ?
C19 Yb2 Yb2 58.29(16) . 3_766 ?
O31 Yb2 Yb2 125.55(15) 2_756 3_766 ?
O31 Yb2 O32 80.0(2) 2_756 . ?
O31 Yb2 O10 96.4(2) 2_756 . ?
O31 Yb2 O36 78.9(2) 2_756 . ?
O31 Yb2 C19 174.0(2) 2_756 . ?
O31 Yb2 O21 158.72(19) 2_756 . ?
O31 Yb2 O21 82.3(2) 2_756 3_766 ?
O31 Yb2 O20 151.5(2) 2_756 . ?
O31 Yb2 O9 108.0(2) 2_756 3_766 ?
O21 Yb2 Yb2 43.31(16) 3_766 3_766 ?
O21 Yb2 Yb2 33.38(12) . 3_766 ?
O21 Yb2 O10 71.9(2) 3_766 . ?
O21 Yb2 O36 138.9(2) 3_766 . ?
O21 Yb2 C19 101.6(2) 3_766 . ?
O21 Yb2 C19 24.9(2) . . ?
O21 Yb2 O21 76.7(2) 3_766 . ?
O21 Yb2 O20 125.5(2) 3_766 . ?
O21 Yb2 O9 73.8(2) 3_766 3_766 ?
O20 Yb2 Yb2 82.22(15) . 3_766 ?
O20 Yb2 C19 24.0(2) . . ?
O20 Yb2 O21 48.88(19) . . ?
O9 Yb2 Yb2 66.22(15) 3_766 3_766 ?
O9 Yb2 O10 134.3(2) 3_766 . ?
O9 Yb2 O36 147.0(2) 3_766 . ?
O9 Yb2 C19 77.6(2) 3_766 . ?
O9 Yb2 O21 69.6(2) 3_766 . ?
O9 Yb2 O20 88.0(2) 3_766 . ?
C4 S3 C7 91.5(4) . . ?
C15 S14 C18 91.3(4) . . ?
C29 S25 C26 91.0(4) . . ?
C30 O32 Yb2 168.8(6) . . ?
O13 N11 O12 124.7(8) . . ?
O13 N11 C7 118.3(8) . . ?
O12 N11 C7 117.0(8) . . ?
N11 O13 Yb1 159.8(6) . 2_655 ?
C22 O24 Yb1 137.9(6) . 4_656 ?
C8 O10 Yb2 136.2(5) . . ?
O34 C33 Yb1 44.0(4) . 1_656 ?
O34 C33 O35 124.3(8) . . ?
O34 C33 C29 117.5(8) . . ?
O35 C33 Yb1 80.7(5) . 1_656 ?
O35 C33 C29 118.2(8) . . ?
C29 C33 Yb1 160.4(6) . 1_656 ?
C18 C17 C16 114.6(9) . . ?
O32 C30 O31 126.2(7) . . ?
O32 C30 C26 118.3(7) . . ?
O31 C30 C26 115.5(7) . . ?
C33 O34 Yb1 113.6(6) . 1_656 ?
C8 C4 S3 121.5(6) . . ?
C5 C4 S3 111.2(7) . . ?
C5 C4 C8 127.2(8) . . ?
C37 O36 Yb2 133.0(6) . . ?
O24 C22 O23 129.0(8) . . ?
O24 C22 C18 117.4(8) . . ?
O23 C22 C18 113.6(8) . . ?
C39 N38 C41 119.6(8) . . ?
C37 N38 C39 119.7(8) . . ?
C37 N38 C41 120.7(8) . . ?
O21 C19 Yb2 72.6(5) . . ?
O21 C19 C15 119.3(8) . . ?
O20 C19 Yb2 48.9(4) . . ?
O20 C19 O21 121.5(8) . . ?
O20 C19 C15 119.1(7) . . ?
C15 C19 Yb2 167.5(6) . . ?
Yb1 O35 Yb1 100.6(2) 3_756 1_656 ?
C33 O35 Yb1 175.2(7) . 3_756 ?
C33 O35 Yb1 75.3(5) . 1_656 ?
C26 C27 C28 111.0(8) . . ?
N38 C39 C40 110.7(9) . . ?
O36 C37 N38 123.7(8) . . ?
O10 C8 C4 117.5(7) . . ?
O9 C8 O10 126.7(8) . . ?
O9 C8 C4 115.8(7) . . ?
C30 O31 Yb2 136.7(5) . 2_756 ?
Yb2 O21 Yb2 103.3(2) 3_766 . ?
C19 O21 Yb2 173.8(6) . 3_766 ?
C19 O21 Yb2 82.5(5) . . ?
C22 O23 Yb1 140.3(6) . 2_755 ?
C44 O43 Yb1 128.5(8) . . ?
C19 O20 Yb2 107.1(5) . . ?
N11 O12 Yb1 141.2(6) . . ?
N11 C7 S3 120.9(7) . . ?
C6 C7 S3 112.0(6) . . ?
C6 C7 N11 127.1(8) . . ?
C30 C26 S25 119.4(6) . . ?
C27 C26 S25 112.9(6) . . ?
C27 C26 C30 127.7(8) . . ?
C15 C16 C17 112.0(8) . . ?
C17 C18 S14 110.1(7) . . ?
C17 C18 C22 127.9(8) . . ?
C22 C18 S14 121.8(7) . . ?
C7 C6 C5 111.4(8) . . ?
C33 C29 S25 118.1(7) . . ?
C28 C29 S25 111.5(7) . . ?
C28 C29 C33 130.3(8) . . ?
C4 C5 C6 113.8(8) . . ?
C29 C28 C27 113.5(8) . . ?
N38 C41 C42 111.9(8) . . ?
C19 C15 S14 121.2(6) . . ?
C16 C15 S14 111.9(6) . . ?
C16 C15 C19 126.9(8) . . ?
C44 C45 C46 119.4(13) . . ?
C44 C45 C48 120.7(17) . . ?
C48 C45 C46 119.3(15) . . ?
C8 O9 Yb2 140.2(6) . 3_766 ?
O43 C44 C45 125.6(15) . . ?
C47 C46 C45 121(2) . . ?
C45 C48 C49 114.5(18) . . ?

####################################################################### 
# 
# 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_b25_lt_mo
_database_code_depnum_ccdc_archive 'CCDC 1421521'
_audit_update_record             
;
2015-09-01 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;
_audit_creation_date             2015-06-19
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H28 Gd2 N2 O14 S3, O'
_chemical_formula_sum            'C28 H28 Gd2 N2 O15 S3'
_chemical_formula_weight         1043.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S Gd'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 '-x, -y, -z'
4 'x, -y, z-1/2'

_cell_length_a                   17.3974(3)
_cell_length_b                   11.64531(19)
_cell_length_c                   18.3750(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.319(2)
_cell_angle_gamma                90.00
_cell_volume                     3491.10(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6122
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      27.8760
_cell_measurement_theta_min      2.6480
_exptl_absorpt_coefficient_mu    4.017
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.2213
_exptl_crystal_size_mid          0.2001
_exptl_crystal_size_min          0.1842
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11663
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.11
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9987
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9863
_diffrn_measured_fraction_theta_max 0.9863
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -9.00  103.00   1.0000   31.5850
omega____ theta____ kappa____ phi______ frames
    -       26.8824   77.0000  -90.0000 112

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00   60.00   1.0000   31.5850
omega____ theta____ kappa____ phi______ frames
    -       26.8824  -57.0000   60.0000 109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0260404000
_diffrn_orient_matrix_UB_12      -0.0473254000
_diffrn_orient_matrix_UB_13      -0.0159651000
_diffrn_orient_matrix_UB_21      0.0338597000
_diffrn_orient_matrix_UB_22      -0.0378961000
_diffrn_orient_matrix_UB_23      0.0145446000
_diffrn_orient_matrix_UB_31      -0.0082043000
_diffrn_orient_matrix_UB_32      -0.0058449000
_diffrn_orient_matrix_UB_33      0.0350145000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6676
_reflns_number_total             7555
_reflns_odcompleteness_completeness 98.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         1.353
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7555
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0310P)²+7.0204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0827
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Gd1 Gd 0.998774(12) 0.583559(18) 0.594255(12) 0.00696(6) Uani 1 1 d . . .
Gd2 Gd 0.502531(12) 0.931228(18) 0.399471(12) 0.00767(6) Uani 1 1 d . . .
S3 S 0.75579(6) 0.79396(10) 0.38899(6) 0.0126(2) Uani 1 1 d . . .
S14 S 0.74986(6) 0.70412(10) 0.58934(6) 0.0120(2) Uani 1 1 d . . .
S25 S 0.73507(7) 1.22755(10) 0.44019(7) 0.0139(2) Uani 1 1 d . . .
O10 O 0.59578(19) 0.9194(3) 0.33596(19) 0.0178(8) Uani 1 1 d . . .
O35 O 0.88271(18) 1.3148(3) 0.41234(18) 0.0169(7) Uani 1 1 d . . .
C19 C 0.8833(2) 0.6117(4) 0.7057(2) 0.0090(8) Uani 1 1 d . . .
O24 O 0.60550(19) 0.8118(3) 0.48312(18) 0.0182(7) Uani 1 1 d . . .
O36 O 0.98412(19) 0.7751(3) 0.63065(19) 0.0184(7) Uani 1 1 d . . .
O13 O 0.91653(19) 0.6801(3) 0.47910(18) 0.0162(7) Uani 1 1 d . . .
C29 C 0.7981(2) 1.3390(4) 0.4874(3) 0.0110(9) Uani 1 1 d . . .
C15 C 0.8130(3) 0.6928(4) 0.6845(2) 0.0126(9) Uani 1 1 d . . .
C30 C 0.6088(3) 1.1633(4) 0.4932(3) 0.0146(9) Uani 1 1 d . . .
C6 C 0.8061(3) 0.7450(4) 0.2766(3) 0.0161(10) Uani 1 1 d . . .
H6 H 0.8363 0.7146 0.2482 0.019 Uiso 1 1 calc R . .
C16 C 0.7899(3) 0.7649(4) 0.7325(3) 0.0207(11) Uani 1 1 d . . .
H16 H 0.8173 0.7700 0.7857 0.025 Uiso 1 1 calc R . .
O9 O 0.59683(18) 0.9637(3) 0.21825(18) 0.0138(7) Uani 1 1 d . . .
O23 O 0.42311(18) 1.0675(3) 0.43711(19) 0.0156(7) Uani 1 1 d . . .
C22 C 0.6202(3) 0.8530(4) 0.5500(2) 0.0114(9) Uani 1 1 d . . .
O32 O 0.5903(2) 1.0909(3) 0.4395(2) 0.0200(8) Uani 1 1 d . . .
O34 O 0.91952(18) 0.4463(3) 0.50394(18) 0.0140(7) Uani 1 1 d . . .
C18 C 0.6910(3) 0.8061(4) 0.6134(3) 0.0127(9) Uani 1 1 d . . .
C26 C 0.6759(3) 1.2445(4) 0.4978(3) 0.0137(9) Uani 1 1 d . . .
C28 C 0.7737(3) 1.3879(4) 0.5426(3) 0.0162(10) Uani 1 1 d . . .
H28 H 0.7997 1.4502 0.5727 0.019 Uiso 1 1 calc R . .
C11 C 0.8962(3) 0.6616(4) 0.4079(3) 0.0142(9) Uani 1 1 d . . .
O43 O 0.4753(2) 0.7440(3) 0.3351(2) 0.0231(8) Uani 1 1 d . . .
O31 O 0.57757(18) 1.1744(3) 0.54478(19) 0.0167(7) Uani 1 1 d . . .
N38 N 0.9542(2) 0.9635(4) 0.6127(2) 0.0176(9) Uani 1 1 d . . .
C7 C 0.8254(3) 0.7276(4) 0.3550(3) 0.0138(9) Uani 1 1 d . . .
C4 C 0.7020(3) 0.8461(4) 0.2975(3) 0.0125(9) Uani 1 1 d . . .
C37 C 0.9366(3) 0.8536(4) 0.6000(3) 0.0179(10) Uani 1 1 d . . .
H37 H 0.8848 0.8341 0.5657 0.021 Uiso 1 1 calc R . .
C5 C 0.7361(3) 0.8137(4) 0.2438(3) 0.0166(10) Uani 1 1 d . . .
H5 H 0.7153 0.8347 0.1918 0.020 Uiso 1 1 calc R . .
C27 C 0.7038(3) 1.3326(4) 0.5490(3) 0.0162(10) Uani 1 1 d . . .
H27 H 0.6794 1.3544 0.5846 0.019 Uiso 1 1 calc R . .
C17 C 0.7198(3) 0.8305(5) 0.6914(3) 0.0208(11) Uani 1 1 d . . .
H17 H 0.6959 0.8840 0.7146 0.025 Uiso 1 1 calc R . .
C39 C 1.0364(3) 0.9968(5) 0.6635(3) 0.0239(12) Uani 1 1 d . . .
H39A H 1.0545 0.9453 0.7077 0.029 Uiso 1 1 calc R . .
H39B H 1.0347 1.0740 0.6827 0.029 Uiso 1 1 calc R . .
O50 O 1.0000 0.6874(6) 0.2500 0.0540(18) Uani 1 2 d S . .
C41 C 0.8931(3) 1.0531(5) 0.5773(3) 0.0255(12) Uani 1 1 d . . .
H41A H 0.8500 1.0213 0.5329 0.031 Uiso 1 1 calc R . .
H41B H 0.9189 1.1152 0.5591 0.031 Uiso 1 1 calc R . .
C40 C 1.0965(3) 0.9926(5) 0.6212(4) 0.0316(13) Uani 1 1 d . . .
H40A H 1.0809 1.0477 0.5797 0.047 Uiso 1 1 calc R . .
H40B H 1.0965 0.9171 0.6003 0.047 Uiso 1 1 calc R . .
H40C H 1.1504 1.0105 0.6566 0.047 Uiso 1 1 calc R . .
N45 N 0.4344(4) 0.5554(5) 0.3336(4) 0.0569(18) Uani 1 1 d . . .
C42 C 0.8559(4) 1.1001(5) 0.6347(3) 0.0375(15) Uani 1 1 d . . .
H42A H 0.8126 1.1528 0.6087 0.056 Uiso 1 1 calc R . .
H42B H 0.8973 1.1392 0.6759 0.056 Uiso 1 1 calc R . .
H42C H 0.8341 1.0379 0.6559 0.056 Uiso 1 1 calc R . .
O21 O 0.89851(18) 0.5653(3) 0.64898(18) 0.0116(7) Uani 1 1 d . . .
O20 O 0.92125(18) 0.5920(3) 0.77493(17) 0.0137(7) Uani 1 1 d . . .
O12 O 0.9293(2) 0.5925(3) 0.37504(19) 0.0192(7) Uani 1 1 d . . .
C8 C 0.6258(3) 0.9137(4) 0.2832(3) 0.0119(9) Uani 1 1 d . . .
C33 C 0.8701(2) 1.3684(4) 0.4666(2) 0.0102(9) Uani 1 1 d . . .
C44 C 0.4742(5) 0.6502(6) 0.3668(4) 0.056(2) Uani 1 1 d . . .
H44 H 0.5046 0.6455 0.4195 0.068 Uiso 1 1 calc R . .
C46 C 0.3917(5) 0.5512(7) 0.2454(5) 0.071(3) Uani 1 1 d . . .
H46A H 0.3834 0.6292 0.2258 0.085 Uiso 1 1 calc R . .
H46B H 0.4280 0.5136 0.2229 0.085 Uiso 1 1 calc R . .
C49 C 0.4839(6) 0.3570(9) 0.3569(7) 0.098(4) Uani 1 1 d . . .
H49A H 0.4581 0.3390 0.3028 0.147 Uiso 1 1 calc R . .
H49B H 0.4840 0.2901 0.3874 0.147 Uiso 1 1 calc R . .
H49C H 0.5393 0.3811 0.3664 0.147 Uiso 1 1 calc R . .
C48 C 0.4382(8) 0.4507(7) 0.3783(7) 0.105(4) Uani 1 1 d . . .
H48A H 0.3828 0.4247 0.3702 0.125 Uiso 1 1 calc R . .
H48B H 0.4643 0.4678 0.4330 0.125 Uiso 1 1 calc R . .
C47 C 0.3128(6) 0.4917(9) 0.2186(7) 0.121(5) Uani 1 1 d . . .
H47A H 0.2861 0.5047 0.1640 0.182 Uiso 1 1 calc R . .
H47B H 0.2790 0.5204 0.2462 0.182 Uiso 1 1 calc R . .
H47C H 0.3215 0.4108 0.2281 0.182 Uiso 1 1 calc R . .
O2 O 0.5000 1.213(7) 0.2500 0.95(6) Uiso 1 2 d S . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Gd1 3.9863(4) 3_766 ?
Gd1 O35 2.417(3) 3_776 ?
Gd1 O36 2.368(3) . ?
Gd1 O13 2.384(3) . ?
Gd1 O34 2.679(3) 3_766 ?
Gd1 O34 2.371(3) . ?
Gd1 O21 2.306(3) . ?
Gd1 O20 2.324(3) 2_756 ?
Gd1 O12 2.366(3) 3_766 ?
Gd1 C33 2.923(4) 3_776 ?
Gd2 Gd2 4.0556(4) 3_676 ?
Gd2 O10 2.308(3) . ?
Gd2 O24 2.365(3) . ?
Gd2 O9 2.283(3) 2_655 ?
Gd2 O23 2.360(3) . ?
Gd2 O23 2.827(3) 3_676 ?
Gd2 C22 2.956(4) . ?
Gd2 O32 2.356(3) . ?
Gd2 O43 2.446(3) . ?
Gd2 O31 2.344(3) 3_676 ?
S3 C7 1.726(4) . ?
S3 C4 1.725(4) . ?
S14 C15 1.717(4) . ?
S14 C18 1.724(4) . ?
S25 C29 1.725(4) . ?
S25 C26 1.725(4) . ?
O10 C8 1.253(5) . ?
O35 Gd1 2.417(3) 3_776 ?
O35 C33 1.259(5) . ?
C19 C15 1.487(6) . ?
C19 O21 1.280(5) . ?
C19 O20 1.234(5) . ?
O24 C22 1.259(5) . ?
O36 C37 1.230(6) . ?
O13 C11 1.251(5) . ?
C29 C28 1.353(6) . ?
C29 C33 1.472(6) . ?
C15 C16 1.374(6) . ?
C30 O32 1.253(6) . ?
C30 C26 1.482(6) . ?
C30 O31 1.253(5) . ?
C6 C7 1.375(6) . ?
C6 C5 1.407(6) . ?
C16 C17 1.415(6) . ?
O9 Gd2 2.283(3) 2_655 ?
O9 C8 1.266(5) . ?
O23 Gd2 2.827(3) 3_676 ?
O23 C22 1.267(5) 3_676 ?
C22 O23 1.267(5) 3_676 ?
C22 C18 1.476(6) . ?
O34 Gd1 2.679(3) 3_766 ?
O34 C33 1.274(5) 1_545 ?
C18 C17 1.373(6) . ?
C26 C27 1.362(6) . ?
C28 C27 1.416(6) . ?
C11 C7 1.491(6) . ?
C11 O12 1.258(5) . ?
O43 C44 1.241(8) . ?
O31 Gd2 2.344(3) 3_676 ?
N38 C37 1.318(6) . ?
N38 C39 1.462(6) . ?
N38 C41 1.470(6) . ?
C4 C5 1.368(6) . ?
C4 C8 1.484(6) . ?
C39 C40 1.505(7) . ?
C41 C42 1.518(7) . ?
N45 C44 1.333(9) . ?
N45 C46 1.532(10) . ?
N45 C48 1.459(10) . ?
O20 Gd1 2.324(3) 2_756 ?
O12 Gd1 2.366(3) 3_766 ?
C33 Gd1 2.923(4) 3_776 ?
C33 O34 1.274(5) 1_565 ?
C46 C47 1.463(11) . ?
C49 C48 1.482(13) . ?

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
O35 Gd1 Gd1 85.91(7) 3_776 3_766 ?
O35 Gd1 O34 50.83(10) 3_776 3_766 ?
O35 Gd1 C33 25.04(11) 3_776 3_776 ?
O36 Gd1 Gd1 137.74(8) . 3_766 ?
O36 Gd1 O35 74.36(11) . 3_776 ?
O36 Gd1 O13 73.52(11) . . ?
O36 Gd1 O34 137.67(11) . . ?
O36 Gd1 O34 116.55(11) . 3_766 ?
O36 Gd1 C33 95.90(12) . 3_776 ?
O13 Gd1 Gd1 69.09(8) . 3_766 ?
O13 Gd1 O35 89.10(11) . 3_776 ?
O13 Gd1 O34 76.04(10) . 3_766 ?
O13 Gd1 C33 82.97(11) . 3_776 ?
O34 Gd1 Gd1 35.23(6) 3_766 3_766 ?
O34 Gd1 Gd1 40.69(7) . 3_766 ?
O34 Gd1 O35 126.43(10) . 3_776 ?
O34 Gd1 O13 70.89(11) . . ?
O34 Gd1 O34 75.91(10) . 3_766 ?
O34 Gd1 C33 25.83(10) 3_766 3_776 ?
O34 Gd1 C33 101.69(11) . 3_776 ?
O21 Gd1 Gd1 124.88(8) . 3_766 ?
O21 Gd1 O35 148.75(11) . 3_776 ?
O21 Gd1 O36 77.99(11) . . ?
O21 Gd1 O13 96.82(11) . . ?
O21 Gd1 O34 84.20(11) . . ?
O21 Gd1 O34 160.09(10) . 3_766 ?
O21 Gd1 O20 79.91(10) . 2_756 ?
O21 Gd1 O12 103.51(11) . 3_766 ?
O21 Gd1 C33 173.63(12) . 3_776 ?
O20 Gd1 Gd1 137.41(8) 2_756 3_766 ?
O20 Gd1 O35 79.42(11) 2_756 3_776 ?
O20 Gd1 O36 75.67(11) 2_756 . ?
O20 Gd1 O13 149.01(11) 2_756 . ?
O20 Gd1 O34 138.28(11) 2_756 . ?
O20 Gd1 O34 115.78(10) 2_756 3_766 ?
O20 Gd1 O12 73.32(11) 2_756 3_766 ?
O20 Gd1 C33 96.97(11) 2_756 3_776 ?
O12 Gd1 Gd1 67.65(8) 3_766 3_766 ?
O12 Gd1 O35 92.66(12) 3_766 3_776 ?
O12 Gd1 O36 148.09(11) 3_766 . ?
O12 Gd1 O13 136.45(11) 3_766 . ?
O12 Gd1 O34 71.80(11) 3_766 3_766 ?
O12 Gd1 O34 73.36(11) 3_766 . ?
O12 Gd1 C33 80.72(12) 3_766 3_776 ?
C33 Gd1 Gd1 61.02(9) 3_776 3_766 ?
O10 Gd2 Gd2 136.51(8) . 3_676 ?
O10 Gd2 O24 77.70(11) . . ?
O10 Gd2 O23 140.72(12) . . ?
O10 Gd2 O23 113.25(10) . 3_676 ?
O10 Gd2 C22 94.29(11) . . ?
O10 Gd2 O32 73.22(12) . . ?
O10 Gd2 O43 75.82(12) . . ?
O10 Gd2 O31 144.95(12) . 3_676 ?
O24 Gd2 Gd2 83.77(8) . 3_676 ?
O24 Gd2 O23 49.38(10) . 3_676 ?
O24 Gd2 C22 24.28(12) . . ?
O24 Gd2 O43 76.47(12) . . ?
O9 Gd2 Gd2 123.29(8) 2_655 3_676 ?
O9 Gd2 O10 87.97(11) 2_655 . ?
O9 Gd2 O24 150.05(11) 2_655 . ?
O9 Gd2 O23 80.71(11) 2_655 . ?
O9 Gd2 O23 157.22(10) 2_655 3_676 ?
O9 Gd2 C22 171.09(12) 2_655 . ?
O9 Gd2 O32 111.12(12) 2_655 . ?
O9 Gd2 O43 74.56(12) 2_655 . ?
O9 Gd2 O31 97.56(11) 2_655 3_676 ?
O23 Gd2 Gd2 42.89(8) . 3_676 ?
O23 Gd2 Gd2 34.62(6) 3_676 3_676 ?
O23 Gd2 O24 126.40(11) . . ?
O23 Gd2 O23 77.51(10) . 3_676 ?
O23 Gd2 C22 25.19(10) 3_676 . ?
O23 Gd2 C22 102.64(12) . . ?
O23 Gd2 O43 134.89(11) . . ?
C22 Gd2 Gd2 59.77(9) . 3_676 ?
O32 Gd2 Gd2 67.73(8) . 3_676 ?
O32 Gd2 O24 89.93(12) . . ?
O32 Gd2 O23 69.91(11) . 3_676 ?
O32 Gd2 O23 76.12(11) . . ?
O32 Gd2 C22 77.77(12) . . ?
O32 Gd2 O43 148.19(12) . . ?
O43 Gd2 Gd2 136.91(9) . 3_676 ?
O43 Gd2 O23 117.29(11) . 3_676 ?
O43 Gd2 C22 97.61(12) . . ?
O31 Gd2 Gd2 66.73(8) 3_676 3_676 ?
O31 Gd2 O24 80.70(11) 3_676 . ?
O31 Gd2 O23 70.18(10) 3_676 3_676 ?
O31 Gd2 O23 74.17(11) 3_676 . ?
O31 Gd2 C22 75.70(11) 3_676 . ?
O31 Gd2 O32 134.20(11) 3_676 . ?
O31 Gd2 O43 72.47(12) 3_676 . ?
C4 S3 C7 90.9(2) . . ?
C15 S14 C18 91.1(2) . . ?
C26 S25 C29 90.9(2) . . ?
C8 O10 Gd2 161.8(3) . . ?
C33 O35 Gd1 100.6(3) . 3_776 ?
O21 C19 C15 116.0(4) . . ?
O20 C19 C15 119.0(4) . . ?
O20 C19 O21 125.0(4) . . ?
C22 O24 Gd2 105.1(3) . . ?
C37 O36 Gd1 133.8(3) . . ?
C11 O13 Gd1 135.4(3) . . ?
C28 C29 S25 112.6(3) . . ?
C28 C29 C33 127.8(4) . . ?
C33 C29 S25 119.6(3) . . ?
C19 C15 S14 119.6(3) . . ?
C16 C15 S14 112.3(3) . . ?
C16 C15 C19 128.1(4) . . ?
O32 C30 C26 117.2(4) . . ?
O32 C30 O31 127.3(4) . . ?
O31 C30 C26 115.5(4) . . ?
C7 C6 C5 113.1(4) . . ?
C15 C16 C17 112.2(4) . . ?
C8 O9 Gd2 137.8(3) . 2_655 ?
Gd2 O23 Gd2 102.49(10) . 3_676 ?
C22 O23 Gd2 83.1(3) 3_676 3_676 ?
C22 O23 Gd2 173.2(3) 3_676 . ?
O24 C22 Gd2 50.6(2) . . ?
O24 C22 O23 121.9(4) . 3_676 ?
O24 C22 C18 117.5(4) . . ?
O23 C22 Gd2 71.7(2) 3_676 . ?
O23 C22 C18 120.6(4) 3_676 . ?
C18 C22 Gd2 166.0(3) . . ?
C30 O32 Gd2 137.6(3) . . ?
Gd1 O34 Gd1 104.09(10) . 3_766 ?
C33 O34 Gd1 87.8(2) 1_545 3_766 ?
C33 O34 Gd1 167.6(3) 1_545 . ?
C22 C18 S14 117.3(3) . . ?
C17 C18 S14 112.1(3) . . ?
C17 C18 C22 130.6(4) . . ?
C30 C26 S25 121.2(4) . . ?
C27 C26 S25 111.4(3) . . ?
C27 C26 C30 127.2(4) . . ?
C29 C28 C27 111.9(4) . . ?
O13 C11 C7 117.6(4) . . ?
O13 C11 O12 127.0(4) . . ?
O12 C11 C7 115.4(4) . . ?
C44 O43 Gd2 126.2(4) . . ?
C30 O31 Gd2 139.2(3) . 3_676 ?
C37 N38 C39 119.1(4) . . ?
C37 N38 C41 121.5(4) . . ?
C39 N38 C41 119.4(4) . . ?
C6 C7 S3 111.5(3) . . ?
C6 C7 C11 127.2(4) . . ?
C11 C7 S3 121.3(3) . . ?
C5 C4 S3 112.4(3) . . ?
C5 C4 C8 127.0(4) . . ?
C8 C4 S3 120.5(3) . . ?
O36 C37 N38 124.2(4) . . ?
C4 C5 C6 112.1(4) . . ?
C26 C27 C28 113.3(4) . . ?
C18 C17 C16 112.3(4) . . ?
N38 C39 C40 111.3(4) . . ?
N38 C41 C42 111.4(4) . . ?
C44 N45 C46 119.6(6) . . ?
C44 N45 C48 121.4(8) . . ?
C48 N45 C46 118.6(7) . . ?
C19 O21 Gd1 135.8(3) . . ?
C19 O20 Gd1 171.0(3) . 2_756 ?
C11 O12 Gd1 137.0(3) . 3_766 ?
O10 C8 O9 124.6(4) . . ?
O10 C8 C4 118.6(4) . . ?
O9 C8 C4 116.8(4) . . ?
O35 C33 Gd1 54.4(2) . 3_776 ?
O35 C33 C29 119.3(4) . . ?
O35 C33 O34 120.6(4) . 1_565 ?
C29 C33 Gd1 172.8(3) . 3_776 ?
O34 C33 Gd1 66.4(2) 1_565 3_776 ?
O34 C33 C29 120.2(4) 1_565 . ?
O43 C44 N45 127.2(7) . . ?
C47 C46 N45 115.1(9) . . ?
N45 C48 C49 113.0(8) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C49 H49A O2 0.96 2.03 2.67(5) 122.3 1_545
C49 H49A O2 0.96 2.03 2.67(5) 122.3 2_645

####################################################################### 
# 
# 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_b26_lt_mo
_database_code_depnum_ccdc_archive 'CCDC 1421522'
_audit_update_record             
;
2015-09-01 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;
_audit_creation_date             2015-06-19
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H28 Dy2 N2 O14 S3, O'
_chemical_formula_sum            'C28 H28 Dy2 N2 O15 S3'
_chemical_formula_weight         1053.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C112 H112 Dy8 N8 O60 S12 '
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 '-x, -y, -z'
4 'x, -y, z-1/2'

_cell_length_a                   17.3358(4)
_cell_length_b                   11.6348(2)
_cell_length_c                   18.3198(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.426(3)
_cell_angle_gamma                90.00
_cell_volume                     3462.74(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5924
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.0740
_cell_measurement_theta_min      2.2210
_exptl_absorpt_coefficient_mu    4.535
_exptl_absorpt_correction_T_max  0.555
_exptl_absorpt_correction_T_min  0.500
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.2213
_exptl_crystal_size_mid          0.2001
_exptl_crystal_size_min          0.1842
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11454
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         2.11
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9987
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9865
_diffrn_measured_fraction_theta_max 0.9865
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -2.00  103.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -       26.8824   57.0000  120.0000 105

#__ type_ start__ end____ width___ exp.time_
  2 omega  -16.00   98.00   1.0000    2.1600
omega____ theta____ kappa____ phi______ frames
    -       26.8824   37.0000  -90.0000 114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0343991000
_diffrn_orient_matrix_UB_12      -0.0285694000
_diffrn_orient_matrix_UB_13      0.0040909000
_diffrn_orient_matrix_UB_21      -0.0018372000
_diffrn_orient_matrix_UB_22      -0.0369492000
_diffrn_orient_matrix_UB_23      -0.0313571000
_diffrn_orient_matrix_UB_31      0.0268394000
_diffrn_orient_matrix_UB_32      -0.0391807000
_diffrn_orient_matrix_UB_33      0.0265870000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6586
_reflns_number_total             7508
_reflns_odcompleteness_completeness 98.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.315
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0240P)²+4.7523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0775
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 -0.001037(11) 1.083247(16) 0.094593(11) 0.00626(6) Uani 1 1 d . . .
Dy2 Dy 0.502382(11) 0.569607(17) 0.399042(11) 0.00701(6) Uani 1 1 d . . .
S3 S 0.24476(7) 0.70743(10) 0.11032(6) 0.0114(2) Uani 1 1 d . . .
S14 S 0.25028(6) 1.20519(10) 0.41012(6) 0.0110(2) Uani 1 1 d . . .
S25 S 0.26439(7) 0.72660(10) 0.55935(6) 0.0126(2) Uani 1 1 d . . .
O10 O 0.59467(19) 0.5820(3) 0.33606(18) 0.0159(7) Uani 1 1 d . . .
O21 O -0.10080(18) 1.0663(3) 0.14837(17) 0.0113(7) Uani 1 1 d . . .
O9 O 0.40477(18) 0.5373(3) 0.28222(17) 0.0129(7) Uani 1 1 d . . .
O20 O 0.07788(18) 1.0905(3) 0.22507(17) 0.0127(7) Uani 1 1 d . . .
O32 O -0.07997(18) 0.9465(3) 0.00646(18) 0.0134(7) Uani 1 1 d . . .
O35 O 0.5917(2) 0.4136(3) 0.44072(19) 0.0180(7) Uani 1 1 d . . .
O13 O 0.0716(2) 0.9106(3) 0.12457(18) 0.0185(8) Uani 1 1 d . . .
O34 O 0.42235(18) 0.6716(3) 0.45477(18) 0.0139(7) Uani 1 1 d . . .
O36 O -0.01397(19) 1.2740(3) 0.13066(18) 0.0162(7) Uani 1 1 d . . .
O24 O 0.42380(19) 0.4323(3) 0.43359(19) 0.0161(7) Uani 1 1 d . . .
O12 O -0.08277(19) 1.1782(3) -0.01959(17) 0.0150(7) Uani 1 1 d . . .
C19 C 0.1161(2) 1.1112(4) 0.2952(2) 0.0075(8) Uani 1 1 d . . .
C8 C 0.3757(3) 0.5871(4) 0.2161(3) 0.0108(9) Uani 1 1 d . . .
O23 O 0.60422(19) 0.6846(3) 0.48406(17) 0.0161(7) Uani 1 1 d . . .
O31 O 0.11628(19) 0.8179(3) 0.58756(18) 0.0164(7) Uani 1 1 d . . .
O43 O 0.4759(2) 0.7560(3) 0.33657(19) 0.0203(8) Uani 1 1 d . . .
N38 N -0.0453(2) 1.4622(3) 0.1131(2) 0.0157(8) Uani 1 1 d . . .
C15 C 0.1861(3) 1.1925(4) 0.3144(2) 0.0120(9) Uani 1 1 d . . .
C4 C 0.2993(3) 0.6539(4) 0.2022(2) 0.0106(9) Uani 1 1 d . . .
C7 C 0.1745(3) 0.7732(4) 0.1444(2) 0.0114(9) Uani 1 1 d . . .
C26 C 0.2015(3) 0.8390(4) 0.5119(2) 0.0106(9) Uani 1 1 d . . .
C29 C 0.3236(3) 0.7427(4) 0.5017(3) 0.0122(9) Uani 1 1 d . . .
O50 O 0.0000 0.8158(5) 0.2500 0.0485(17) Uani 1 2 d S . .
C5 C 0.2641(3) 0.6859(4) 0.2552(3) 0.0147(10) Uani 1 1 d . . .
H5 H 0.2845 0.6642 0.3074 0.018 Uiso 1 1 calc R . .
C11 C 0.1042(3) 0.8407(4) 0.0918(3) 0.0128(9) Uani 1 1 d . . .
C6 C 0.1934(3) 0.7557(4) 0.2224(3) 0.0162(10) Uani 1 1 d . . .
H6 H 0.1632 0.7863 0.2509 0.019 Uiso 1 1 calc R . .
C33 C 0.3904(3) 0.6601(4) 0.5061(3) 0.0129(9) Uani 1 1 d . . .
C18 C 0.3090(3) 1.3067(4) 0.3852(3) 0.0121(9) Uani 1 1 d . . .
C22 C 0.3801(3) 0.3548(4) 0.4479(3) 0.0121(9) Uani 1 1 d . . .
C30 C 0.1287(3) 0.8690(4) 0.5320(2) 0.0103(9) Uani 1 1 d . . .
C27 C 0.2267(3) 0.8869(4) 0.4554(3) 0.0153(10) Uani 1 1 d . . .
H27 H 0.2005 0.9484 0.4242 0.018 Uiso 1 1 calc R . .
C16 C 0.2096(3) 1.2637(4) 0.2667(3) 0.0188(11) Uani 1 1 d . . .
H16 H 0.1822 1.2684 0.2132 0.023 Uiso 1 1 calc R . .
C37 C -0.0631(3) 1.3520(4) 0.0994(3) 0.0150(10) Uani 1 1 d . . .
H37 H -0.1148 1.3321 0.0646 0.018 Uiso 1 1 calc R . .
C17 C 0.2799(3) 1.3294(4) 0.3071(3) 0.0194(11) Uani 1 1 d . . .
H17 H 0.3037 1.3823 0.2833 0.023 Uiso 1 1 calc R . .
C28 C 0.2967(3) 0.8320(4) 0.4503(3) 0.0150(10) Uani 1 1 d . . .
H28 H 0.3222 0.8539 0.4155 0.018 Uiso 1 1 calc R . .
C39 C 0.0368(3) 1.4958(4) 0.1631(3) 0.0217(11) Uani 1 1 d . . .
H39A H 0.0553 1.4447 0.2076 0.026 Uiso 1 1 calc R . .
H39B H 0.0350 1.5732 0.1822 0.026 Uiso 1 1 calc R . .
C41 C -0.1075(3) 1.5506(4) 0.0776(3) 0.0234(12) Uani 1 1 d . . .
H41A H -0.1510 1.5177 0.0336 0.028 Uiso 1 1 calc R . .
H41B H -0.0824 1.6126 0.0582 0.028 Uiso 1 1 calc R . .
C40 C 0.0972(3) 1.4918(5) 0.1204(3) 0.0311(13) Uani 1 1 d . . .
H40A H 0.0813 1.5467 0.0787 0.047 Uiso 1 1 calc R . .
H40B H 0.0973 1.4161 0.0995 0.047 Uiso 1 1 calc R . .
H40C H 0.1513 1.5098 0.1558 0.047 Uiso 1 1 calc R . .
C42 C -0.1439(4) 1.5983(5) 0.1353(3) 0.0349(15) Uani 1 1 d . . .
H42A H -0.1860 1.6533 0.1097 0.052 Uiso 1 1 calc R . .
H42B H -0.1015 1.6352 0.1773 0.052 Uiso 1 1 calc R . .
H42C H -0.1675 1.5368 0.1556 0.052 Uiso 1 1 calc R . .
N45 N 0.4355(4) 0.9441(4) 0.3344(3) 0.0506(16) Uani 1 1 d . . .
C44 C 0.4748(5) 0.8497(5) 0.3684(4) 0.0481(18) Uani 1 1 d . . .
H44 H 0.5044 0.8543 0.4215 0.058 Uiso 1 1 calc R . .
C46 C 0.3923(5) 0.9464(6) 0.2473(5) 0.063(2) Uani 1 1 d . . .
H46A H 0.4288 0.9815 0.2239 0.076 Uiso 1 1 calc R . .
H46B H 0.3827 0.8678 0.2287 0.076 Uiso 1 1 calc R . .
C49 C 0.4849(5) 1.1449(7) 0.3584(6) 0.088(3) Uani 1 1 d . . .
H49A H 0.4540 1.1704 0.3066 0.132 Uiso 1 1 calc R . .
H49B H 0.5381 1.1187 0.3604 0.132 Uiso 1 1 calc R . .
H49C H 0.4914 1.2074 0.3942 0.132 Uiso 1 1 calc R . .
C48 C 0.4407(7) 1.0499(7) 0.3799(6) 0.098(4) Uani 1 1 d . . .
H48A H 0.4682 1.0323 0.4346 0.117 Uiso 1 1 calc R . .
H48B H 0.3854 1.0753 0.3732 0.117 Uiso 1 1 calc R . .
C47 C 0.3138(5) 1.0079(7) 0.2202(6) 0.104(4) Uani 1 1 d . . .
H47A H 0.2877 0.9967 0.1651 0.156 Uiso 1 1 calc R . .
H47B H 0.3234 1.0884 0.2310 0.156 Uiso 1 1 calc R . .
H47C H 0.2788 0.9788 0.2466 0.156 Uiso 1 1 calc R . .
O2 O 0.5000 1.298(10) 0.2500 1.48(10) Uiso 1 2 d S . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Dy1 3.9815(4) 3_575 ?
Dy1 O21 2.278(3) . ?
Dy1 O20 2.304(3) . ?
Dy1 O32 2.708(3) 3_575 ?
Dy1 O32 2.338(3) . ?
Dy1 O13 2.333(3) . ?
Dy1 O36 2.348(3) . ?
Dy1 O12 2.353(3) . ?
Dy1 O31 2.379(3) 4_575 ?
Dy1 C30 2.913(4) 4_575 ?
Dy2 O10 2.280(3) . ?
Dy2 O9 2.249(3) . ?
Dy2 O35 2.335(3) . ?
Dy2 O34 2.316(3) . ?
Dy2 O24 2.326(3) . ?
Dy2 O24 2.881(3) 3_666 ?
Dy2 O23 2.327(3) . ?
Dy2 O43 2.420(3) . ?
Dy2 C22 2.966(4) 3_666 ?
S3 C4 1.734(4) . ?
S3 C7 1.729(4) . ?
S14 C15 1.725(4) . ?
S14 C18 1.722(4) . ?
S25 C26 1.730(4) . ?
S25 C29 1.721(4) . ?
O10 C8 1.235(5) 2_655 ?
O21 C19 1.266(5) 2 ?
O9 C8 1.277(5) . ?
O20 C19 1.247(5) . ?
O32 Dy1 2.708(3) 3_575 ?
O32 C30 1.269(5) 2 ?
O35 C33 1.252(5) 3_666 ?
O13 C11 1.256(5) . ?
O34 C33 1.254(5) . ?
O36 C37 1.240(5) . ?
O24 Dy2 2.881(3) 3_666 ?
O24 C22 1.263(5) . ?
O12 C11 1.262(5) 3_575 ?
C19 O21 1.266(5) 2 ?
C19 C15 1.481(6) . ?
C8 O10 1.235(5) 2_655 ?
C8 C4 1.478(6) . ?
O23 C22 1.266(5) 3_666 ?
O31 Dy1 2.379(3) 4_576 ?
O31 C30 1.261(5) . ?
O43 C44 1.240(7) . ?
N38 C37 1.322(6) . ?
N38 C39 1.451(6) . ?
N38 C41 1.467(6) . ?
C15 C16 1.365(6) . ?
C4 C5 1.366(6) . ?
C7 C11 1.486(6) . ?
C7 C6 1.366(6) . ?
C26 C30 1.475(6) . ?
C26 C27 1.373(6) . ?
C29 C33 1.485(6) . ?
C29 C28 1.371(6) . ?
C5 C6 1.417(6) . ?
C11 O12 1.262(5) 3_575 ?
C33 O35 1.252(5) 3_666 ?
C18 C22 1.471(6) 1_565 ?
C18 C17 1.366(6) . ?
C22 Dy2 2.966(4) 3_666 ?
C22 O23 1.266(5) 3_666 ?
C22 C18 1.471(6) 1_545 ?
C30 Dy1 2.913(4) 4_576 ?
C30 O32 1.268(5) 2 ?
C27 C28 1.403(6) . ?
C16 C17 1.409(6) . ?
C39 C40 1.511(7) . ?
C41 C42 1.515(7) . ?
N45 C44 1.328(8) . ?
N45 C46 1.507(9) . ?
N45 C48 1.471(9) . ?
C46 C47 1.463(10) . ?
C49 C48 1.474(12) . ?
O2 O2 0.0(2) 2_655 ?

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
O21 Dy1 Dy1 124.98(7) . 3_575 ?
O21 Dy1 O20 79.63(10) . . ?
O21 Dy1 O32 159.66(10) . 3_575 ?
O21 Dy1 O32 83.69(11) . . ?
O21 Dy1 O13 104.65(11) . . ?
O21 Dy1 O36 78.38(11) . . ?
O21 Dy1 O12 96.47(11) . . ?
O21 Dy1 O31 149.05(10) . 4_575 ?
O21 Dy1 C30 173.67(11) . 4_575 ?
O20 Dy1 Dy1 137.60(8) . 3_575 ?
O20 Dy1 O32 116.87(10) . 3_575 ?
O20 Dy1 O32 137.21(11) . . ?
O20 Dy1 O13 73.21(11) . . ?
O20 Dy1 O36 75.74(11) . . ?
O20 Dy1 O12 149.34(10) . . ?
O20 Dy1 O31 80.16(11) . 4_575 ?
O20 Dy1 C30 98.10(11) . 4_575 ?
O32 Dy1 Dy1 34.75(6) 3_575 3_575 ?
O32 Dy1 Dy1 41.31(8) . 3_575 ?
O32 Dy1 O32 76.06(11) . 3_575 ?
O32 Dy1 O36 138.31(11) . . ?
O32 Dy1 O12 71.33(11) . . ?
O32 Dy1 O31 126.65(11) . 4_575 ?
O32 Dy1 C30 101.78(11) . 4_575 ?
O32 Dy1 C30 25.75(10) 3_575 4_575 ?
O13 Dy1 Dy1 67.52(8) . 3_575 ?
O13 Dy1 O32 71.60(11) . 3_575 ?
O13 Dy1 O32 73.42(11) . . ?
O13 Dy1 O36 147.60(11) . . ?
O13 Dy1 O12 136.22(11) . . ?
O13 Dy1 O31 91.58(12) . 4_575 ?
O13 Dy1 C30 80.16(12) . 4_575 ?
O36 Dy1 Dy1 137.34(8) . 3_575 ?
O36 Dy1 O32 115.88(10) . 3_575 ?
O36 Dy1 O12 73.70(10) . . ?
O36 Dy1 O31 74.07(11) . 4_575 ?
O36 Dy1 C30 95.35(12) . 4_575 ?
O12 Dy1 Dy1 68.91(7) . 3_575 ?
O12 Dy1 O32 75.37(10) . 3_575 ?
O12 Dy1 O31 89.17(11) . 4_575 ?
O12 Dy1 C30 82.45(11) . 4_575 ?
O31 Dy1 Dy1 85.44(7) 4_575 3_575 ?
O31 Dy1 O32 50.79(9) 4_575 3_575 ?
O31 Dy1 C30 25.06(11) 4_575 4_575 ?
C30 Dy1 Dy1 60.48(8) 4_575 3_575 ?
O10 Dy2 O35 73.28(11) . . ?
O10 Dy2 O34 145.56(11) . . ?
O10 Dy2 O24 139.66(11) . . ?
O10 Dy2 O24 114.17(10) . 3_666 ?
O10 Dy2 O23 78.46(11) . . ?
O10 Dy2 O43 75.79(11) . . ?
O10 Dy2 C22 95.05(12) . 3_666 ?
O9 Dy2 O10 87.52(11) . . ?
O9 Dy2 O35 111.97(11) . . ?
O9 Dy2 O34 97.91(11) . . ?
O9 Dy2 O24 156.74(10) . 3_666 ?
O9 Dy2 O24 80.01(11) . . ?
O9 Dy2 O23 151.20(11) . . ?
O9 Dy2 O43 75.18(11) . . ?
O9 Dy2 C22 171.72(12) . 3_666 ?
O35 Dy2 O24 69.41(10) . 3_666 ?
O35 Dy2 O43 147.77(12) . . ?
O35 Dy2 C22 76.30(12) . 3_666 ?
O34 Dy2 O35 133.24(11) . . ?
O34 Dy2 O24 74.56(11) . . ?
O34 Dy2 O24 69.32(10) . 3_666 ?
O34 Dy2 O23 80.89(11) . . ?
O34 Dy2 O43 72.89(11) . . ?
O34 Dy2 C22 75.56(11) . 3_666 ?
O24 Dy2 O35 76.22(11) . . ?
O24 Dy2 O24 77.87(10) . 3_666 ?
O24 Dy2 O23 126.33(11) . . ?
O24 Dy2 O43 135.38(11) . . ?
O24 Dy2 C22 102.74(12) . 3_666 ?
O24 Dy2 C22 24.88(10) 3_666 3_666 ?
O23 Dy2 O35 88.09(11) . . ?
O23 Dy2 O24 48.75(10) . 3_666 ?
O23 Dy2 O43 77.03(11) . . ?
O23 Dy2 C22 24.00(11) . 3_666 ?
O43 Dy2 O24 116.80(10) . 3_666 ?
O43 Dy2 C22 97.80(12) . 3_666 ?
C7 S3 C4 91.3(2) . . ?
C18 S14 C15 91.1(2) . . ?
C29 S25 C26 90.9(2) . . ?
C8 O10 Dy2 161.8(3) 2_655 . ?
C19 O21 Dy1 136.4(3) 2 . ?
C8 O9 Dy2 138.0(3) . . ?
C19 O20 Dy1 170.4(3) . . ?
Dy1 O32 Dy1 103.94(10) . 3_575 ?
C30 O32 Dy1 86.2(3) 2 3_575 ?
C30 O32 Dy1 169.5(3) 2 . ?
C33 O35 Dy2 137.9(3) 3_666 . ?
C11 O13 Dy1 137.8(3) . . ?
C33 O34 Dy2 139.9(3) . . ?
C37 O36 Dy1 132.8(3) . . ?
Dy2 O24 Dy2 102.14(10) . 3_666 ?
C22 O24 Dy2 176.1(3) . . ?
C22 O24 Dy2 81.3(3) . 3_666 ?
C11 O12 Dy1 135.7(3) 3_575 . ?
O21 C19 C15 117.3(4) 2 . ?
O20 C19 O21 125.0(4) . 2 ?
O20 C19 C15 117.7(4) . . ?
O10 C8 O9 125.4(4) 2_655 . ?
O10 C8 C4 118.8(4) 2_655 . ?
O9 C8 C4 115.8(4) . . ?
C22 O23 Dy2 107.6(3) 3_666 . ?
C30 O31 Dy1 101.9(3) . 4_576 ?
C44 O43 Dy2 126.6(4) . . ?
C37 N38 C39 119.6(4) . . ?
C37 N38 C41 120.6(4) . . ?
C39 N38 C41 119.8(4) . . ?
C19 C15 S14 118.7(3) . . ?
C16 C15 S14 111.6(3) . . ?
C16 C15 C19 129.7(4) . . ?
C8 C4 S3 120.5(3) . . ?
C5 C4 S3 111.4(3) . . ?
C5 C4 C8 128.0(4) . . ?
C11 C7 S3 121.4(3) . . ?
C6 C7 S3 111.7(3) . . ?
C6 C7 C11 126.9(4) . . ?
C30 C26 S25 119.8(3) . . ?
C27 C26 S25 112.0(3) . . ?
C27 C26 C30 128.1(4) . . ?
C33 C29 S25 121.2(3) . . ?
C28 C29 S25 111.8(3) . . ?
C28 C29 C33 126.9(4) . . ?
C4 C5 C6 112.9(4) . . ?
O13 C11 O12 126.6(4) . 3_575 ?
O13 C11 C7 115.8(4) . . ?
O12 C11 C7 117.5(4) 3_575 . ?
C7 C6 C5 112.7(4) . . ?
O35 C33 O34 127.0(4) 3_666 . ?
O35 C33 C29 117.5(4) 3_666 . ?
O34 C33 C29 115.5(4) . . ?
C22 C18 S14 117.7(3) 1_565 . ?
C17 C18 S14 112.0(3) . . ?
C17 C18 C22 130.3(4) . 1_565 ?
O24 C22 Dy2 73.8(2) . 3_666 ?
O24 C22 O23 121.7(4) . 3_666 ?
O24 C22 C18 120.6(4) . 1_545 ?
O23 C22 Dy2 48.4(2) 3_666 3_666 ?
O23 C22 C18 117.7(4) 3_666 1_545 ?
C18 C22 Dy2 164.3(3) 1_545 3_666 ?
O32 C30 Dy1 68.1(2) 2 4_576 ?
O32 C30 C26 119.5(4) 2 . ?
O31 C30 Dy1 53.0(2) . 4_576 ?
O31 C30 O32 121.0(4) . 2 ?
O31 C30 C26 119.5(4) . . ?
C26 C30 Dy1 171.6(3) . 4_576 ?
C26 C27 C28 112.0(4) . . ?
C15 C16 C17 112.9(4) . . ?
O36 C37 N38 123.0(4) . . ?
C18 C17 C16 112.4(4) . . ?
C29 C28 C27 113.2(4) . . ?
N38 C39 C40 111.6(4) . . ?
N38 C41 C42 111.6(4) . . ?
C44 N45 C46 119.7(6) . . ?
C44 N45 C48 120.4(7) . . ?
C48 N45 C46 119.7(6) . . ?
O43 C44 N45 126.6(6) . . ?
C47 C46 N45 115.3(8) . . ?
N45 C48 C49 114.3(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C49 H49A O2 0.96 2.12 2.74(8) 121.7 .
C49 H49A O2 0.96 2.12 2.74(8) 121.7 2_655

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
14 -13 -3 0.0718 14.0000 -13.0000 -3.0000 -0.1225 0.5487 0.8053
-14 13 12 0.0850 -14.0000 13.0000 12.0000 0.1593 -0.8309 -0.5661
2 -4 23 0.0983 2.0000 -4.0000 23.0000 0.1396 -0.5771 0.8219
-2 4 -23 0.0983 -2.0000 4.0000 -23.0000 -0.1396 0.5771 -0.8219
19 10 -4 0.0706 19.0000 10.0000 -4.0000 -0.9556 -0.2790 0.0118
-19 -10 4 0.1296 -19.0000 -10.0000 4.0000 0.9556 0.2790 -0.0118
6 15 7 0.0676 6.0000 15.0000 7.0000 -0.6063 -0.7848 -0.2406
6 9 16 0.0863 6.0000 9.0000 16.0000 -0.3981 -0.8453 0.2338
-6 8 23 0.1029 -6.0000 8.0000 23.0000 0.0719 -1.0058 0.1370
4 6 -24 0.1012 4.0000 6.0000 -24.0000 -0.4072 0.5235 -0.7658
3 10 -20 0.1037 3.0000 10.0000 -20.0000 -0.4707 0.2521 -0.8430
12 13 -14 0.0855 12.0000 13.0000 -14.0000 -0.8415 -0.0634 -0.5595
-15 8 -9 0.1169 -15.0000 8.0000 -9.0000 0.2506 0.0142 -0.9553
-23 -4 3 0.1212 -23.0000 -4.0000 3.0000 0.9177 0.0960 -0.3808
-12 -13 14 0.1150 -12.0000 -13.0000 14.0000 0.8415 0.0634 0.5595
0 -13 14 0.0960 0.0000 -13.0000 14.0000 0.4287 0.0413 0.8816
23 1 0 0.0837 23.0000 1.0000 0.0000 -0.8197 -0.0792 0.5781
13 13 1 0.0515 13.0000 13.0000 1.0000 -0.8145 -0.5356 -0.1338
-18 -4 -9 0.1223 -18.0000 -4.0000 -9.0000 0.6966 0.4631 -0.5657
-12 -1 -17 0.1055 -12.0000 -1.0000 -17.0000 0.3718 0.5921 -0.7349
0 -4 -23 0.0990 -0.0000 -4.0000 -23.0000 0.0202 0.8690 -0.4548
-11 -1 26 0.1012 -11.0000 -1.0000 26.0000 0.5133 -0.7581 0.4352
-20 9 12 0.0978 -20.0000 9.0000 12.0000 0.4799 -0.6721 -0.5704
-12 -9 20 0.1073 -12.0000 -9.0000 20.0000 0.7517 -0.2726 0.5623
-24 2 8 0.1074 -24.0000 2.0000 8.0000 0.8012 -0.2807 -0.5098
1 -16 4 0.1058 1.0000 -16.0000 4.0000 0.4391 0.4639 0.7601

####################################################################### 
# 
# 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_NEW
_database_code_depnum_ccdc_archive 'CCDC 1442755'
_audit_update_record             
;
2015-12-16 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C79 H79 Ce6 N5 O44 S9'
_chemical_formula_weight         2931.73

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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   51.1545(14)
_cell_length_b                   11.4493(3)
_cell_length_c                   17.7196(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10378.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9449
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      29.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_F_000             5728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.847
_shelx_estimated_absorpt_T_min   0.675
_shelx_estimated_absorpt_T_max   0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            165078
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.823
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             19671
_reflns_number_gt                17992
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.991

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0610P)²+116.8589P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         19671
_refine_ls_number_parameters     1472
_refine_ls_number_restraints     771
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1417
_refine_ls_wR_factor_gt          0.1383
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.002

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
C1 C 0.4911(3) 0.4315(13) 0.5789(9) 0.025(4) Uani 1 1 d . . . . .
C2 C 0.5020(3) 0.4672(15) 0.6521(8) 0.027(4) Uani 1 1 d . . . . .
C3 C 0.5260(4) 0.446(2) 0.6804(11) 0.062(7) Uani 1 1 d . . . . .
H3 H 0.5384 0.4001 0.6558 0.075 Uiso 1 1 calc R U . . .
C4 C 0.5306(3) 0.4991(19) 0.7509(10) 0.049(6) Uani 1 1 d . . . . .
H4 H 0.5464 0.4951 0.7766 0.059 Uiso 1 1 calc R U . . .
C5 C 0.5095(3) 0.5562(17) 0.7768(9) 0.031(4) Uani 1 1 d . . . . .
C6 C 0.5064(3) 0.6169(14) 0.8475(9) 0.023(3) Uani 1 1 d . . . . .
C7 C 0.4504(3) 0.1828(13) 0.5868(8) 0.024(4) Uani 1 1 d . . . . .
C8 C 0.4545(3) 0.0990(17) 0.6506(8) 0.031(4) Uani 1 1 d . . . . .
C9 C 0.4748(3) 0.0275(19) 0.6660(10) 0.046(5) Uani 1 1 d . . . . .
H9 H 0.4895 0.0217 0.6353 0.055 Uiso 1 1 calc R U . . .
C10 C 0.4717(3) -0.0382(16) 0.7335(9) 0.037(4) Uani 1 1 d . U . . .
H10 H 0.4833 -0.0951 0.7503 0.045 Uiso 1 1 calc R U . . .
C11 C 0.4496(3) -0.0062(16) 0.7696(8) 0.027(4) Uani 1 1 d . . . . .
C12 C 0.4410(3) -0.0550(15) 0.8441(8) 0.022(4) Uani 1 1 d . . . . .
C13 C 0.4533(3) 0.1397(13) 0.3595(9) 0.019(3) Uani 1 1 d . . . . .
C14 C 0.4436(3) 0.0869(16) 0.2879(9) 0.030(4) Uani 1 1 d . . . . .
C15 C 0.4200(3) 0.0993(19) 0.2538(10) 0.043(5) Uani 1 1 d . . . . .
H15 H 0.4059 0.1392 0.2746 0.052 Uiso 1 1 calc R U . . .
C16 C 0.4197(4) 0.045(2) 0.1840(11) 0.064(7) Uani 1 1 d . . . . .
H16 H 0.4049 0.0451 0.1532 0.077 Uiso 1 1 calc R U . . .
C17 C 0.4414(3) -0.0078(16) 0.1641(9) 0.028(4) Uani 1 1 d . . . . .
C18 C 0.4479(3) -0.0722(17) 0.0919(9) 0.027(4) Uani 1 1 d . . . . .
C19 C 0.3901(3) 0.466(2) 0.5957(10) 0.031(5) Uani 1 1 d . . . . .
C20 C 0.3955(3) 0.5268(18) 0.6686(10) 0.031(4) Uani 1 1 d . . . . .
C21 C 0.4173(3) 0.5801(18) 0.6895(9) 0.039(4) Uani 1 1 d . . . . .
H21 H 0.4326 0.5798 0.6610 0.046 Uiso 1 1 calc R U . . .
C22 C 0.4149(3) 0.6366(18) 0.7589(10) 0.043(5) Uani 1 1 d . . . . .
H22 H 0.4282 0.6807 0.7806 0.052 Uiso 1 1 calc R U . . .
C23 C 0.3913(3) 0.6204(17) 0.7913(9) 0.030(4) Uani 1 1 d . . . . .
C24 C 0.3810(3) 0.6666(13) 0.8633(8) 0.018(3) Uani 1 1 d . . . . .
C25 C 0.3934(4) 0.4734(18) 0.3479(10) 0.029(4) Uani 1 1 d . . . . .
C26 C 0.3854(3) 0.5240(15) 0.2750(9) 0.024(4) Uani 1 1 d . U . . .
C27 C 0.3621(3) 0.5017(18) 0.2395(10) 0.044(5) Uani 1 1 d . U . . .
H27 H 0.3496 0.4509 0.2587 0.052 Uiso 1 1 calc R U . . .
C28 C 0.3590(3) 0.563(2) 0.1713(10) 0.049(6) Uani 1 1 d . . . . .
H28 H 0.3442 0.5589 0.1410 0.059 Uiso 1 1 calc R U . . .
C29 C 0.3803(3) 0.6298(15) 0.1549(9) 0.027(4) Uani 1 1 d . U . . .
C30 C 0.3834(3) 0.7081(12) 0.0885(8) 0.015(2) Uani 1 1 d . U . . .
C31 C 0.3275(4) 0.1263(19) 0.5897(10) 0.035(5) Uani 1 1 d . . . . .
C32 C 0.3372(3) 0.0724(15) 0.6613(8) 0.028(4) Uani 1 1 d . . . . .
C33 C 0.3617(3) 0.0938(19) 0.6930(9) 0.042(5) Uani 1 1 d . . . . .
H33 H 0.3747 0.1390 0.6710 0.050 Uiso 1 1 calc R U . . .
C34 C 0.3637(3) 0.0362(17) 0.7640(9) 0.038(4) Uani 1 1 d . . . . .
H34 H 0.3786 0.0401 0.7943 0.046 Uiso 1 1 calc R U . . .
C35 C 0.3420(3) -0.0246(14) 0.7832(8) 0.022(3) Uani 1 1 d . . . . .
C36 C 0.3374(3) -0.0948(13) 0.8516(9) 0.024(4) Uani 1 1 d . . . . .
C37 C 0.2871(3) 0.4096(18) 0.3661(8) 0.030(4) Uani 1 1 d . . . . .
C38 C 0.2769(3) 0.4569(16) 0.2935(9) 0.028(4) Uani 1 1 d . . . . .
C39 C 0.2525(4) 0.4478(19) 0.2643(11) 0.047(5) Uani 1 1 d . . . . .
H39 H 0.2386 0.4117 0.2889 0.057 Uiso 1 1 calc R U . . .
C40 C 0.2506(3) 0.4991(19) 0.1925(10) 0.043(5) Uani 1 1 d . . . . .
H40 H 0.2353 0.4996 0.1642 0.052 Uiso 1 1 calc R U . . .
C41 C 0.2729(3) 0.5471(18) 0.1691(9) 0.034(4) Uani 1 1 d . . . . .
C42 C 0.2786(3) 0.6047(13) 0.0956(8) 0.016(3) Uani 1 1 d . U . . .
C43 C 0.2849(4) 0.3696(16) 0.5906(8) 0.028(4) Uani 1 1 d . . . . .
C44 C 0.2884(3) 0.4479(15) 0.6559(8) 0.025(4) Uani 1 1 d . . . . .
C45 C 0.3099(3) 0.5109(16) 0.6720(9) 0.034(4) Uani 1 1 d . . . . .
H45 H 0.3248 0.5132 0.6421 0.041 Uiso 1 1 calc R U . . .
C46 C 0.3067(3) 0.5739(18) 0.7407(9) 0.038(4) Uani 1 1 d . . . . .
H46 H 0.3195 0.6221 0.7610 0.046 Uiso 1 1 calc R U . . .
C47 C 0.2830(3) 0.5564(14) 0.7737(9) 0.024(3) Uani 1 1 d . . . . .
C48 C 0.2741(4) 0.602(2) 0.8483(9) 0.036(5) Uani 1 1 d . . . . .
C49 C 0.3406(3) 0.9524(12) 1.0913(8) 0.018(3) Uani 1 1 d . U . . .
C50 C 0.3307(3) 1.0008(14) 1.1657(9) 0.023(3) Uani 1 1 d . . . . .
C51 C 0.3071(3) 0.9784(16) 1.1955(9) 0.037(4) Uani 1 1 d . U . . .
H51 H 0.2943 0.9320 1.1731 0.044 Uiso 1 1 calc R U . . .
C52 C 0.3044(3) 1.0362(16) 1.2663(9) 0.038(4) Uani 1 1 d . . . . .
H52 H 0.2894 1.0329 1.2956 0.045 Uiso 1 1 calc R U . . .
C53 C 0.3266(3) 1.0978(14) 1.2870(9) 0.024(3) Uani 1 1 d . . . . .
C54 C 0.3313(4) 1.1662(19) 1.3552(8) 0.035(5) Uani 1 1 d . . . . .
O1 O 0.4682(2) 0.4578(10) 0.5631(6) 0.032(3) Uani 1 1 d . . . . .
O2 O 0.5061(2) 0.3709(10) 0.5395(7) 0.034(3) Uani 1 1 d . . . . .
O3 O 0.4860(2) 0.6714(11) 0.8598(7) 0.040(3) Uani 1 1 d . . . . .
O4 O 0.5251(2) 0.6166(11) 0.8943(6) 0.034(3) Uani 1 1 d . U . . .
O5 O 0.4686(2) 0.1938(10) 0.5394(5) 0.028(2) Uani 1 1 d . . . . .
O6 O 0.4294(2) 0.2335(11) 0.5818(6) 0.035(3) Uani 1 1 d . . . . .
O7 O 0.4576(2) -0.1090(11) 0.8825(7) 0.038(3) Uani 1 1 d . U . . .
O8 O 0.4182(2) -0.0401(11) 0.8640(6) 0.034(3) Uani 1 1 d . . . . .
O9 O 0.4766(2) 0.1227(11) 0.3767(6) 0.033(3) Uani 1 1 d . . . . .
O10 O 0.4360(2) 0.1931(10) 0.3975(6) 0.031(3) Uani 1 1 d . . . . .
O11 O 0.4679(2) -0.1311(13) 0.0885(6) 0.042(3) Uani 1 1 d . . . . .
O12 O 0.4327(2) -0.0442(11) 0.0384(6) 0.036(3) Uani 1 1 d . . . . .
O13 O 0.4071(2) 0.4737(11) 0.5457(6) 0.032(3) Uani 1 1 d . . . . .
O14 O 0.3687(2) 0.4136(11) 0.5886(6) 0.035(3) Uani 1 1 d . . . . .
O15 O 0.3971(2) 0.7255(11) 0.9042(6) 0.030(3) Uani 1 1 d . . . . .
O16 O 0.3574(2) 0.6577(10) 0.8779(6) 0.031(3) Uani 1 1 d . . . . .
O17 O 0.4170(2) 0.4690(14) 0.3654(6) 0.046(4) Uani 1 1 d . . . . .
O18 O 0.3755(2) 0.4437(12) 0.3911(7) 0.042(3) Uani 1 1 d . . . . .
O19 O 0.39076(17) 0.2456(8) 0.4757(8) 0.030(2) Uani 1 1 d D . . . .
H19A H 0.387(3) 0.188(9) 0.446(7) 0.036 Uiso 1 1 d D U . . .
H19B H 0.404(2) 0.226(12) 0.501(7) 0.036 Uiso 1 1 d D U . . .
O20 O 0.3645(2) 0.7246(9) 0.0442(6) 0.025(2) Uani 1 1 d . U . . .
O21 O 0.3436(2) 0.1773(10) 0.5488(7) 0.035(3) Uani 1 1 d . . . . .
O22 O 0.3038(2) 0.1025(10) 0.5734(6) 0.031(3) Uani 1 1 d . . . . .
O23 O 0.3546(2) -0.0951(10) 0.9029(6) 0.029(2) Uani 1 1 d . . . . .
O24 O 0.3161(2) -0.1486(11) 0.8584(7) 0.037(3) Uani 1 1 d . . . . .
O25 O 0.3110(2) 0.4312(10) 0.3801(6) 0.029(2) Uani 1 1 d . . . . .
O26 O 0.2715(2) 0.3562(10) 0.4061(6) 0.029(2) Uani 1 1 d . . . . .
O27 O 0.2992(2) 0.6576(11) 0.0863(6) 0.034(3) Uani 1 1 d . . . . .
O28 O 0.2611(2) 0.5868(10) 0.0455(6) 0.029(2) Uani 1 1 d . . . . .
O29 O 0.3035(2) 0.3543(10) 0.5447(5) 0.026(2) Uani 1 1 d . . . . .
O30 O 0.2636(2) 0.3168(10) 0.5826(6) 0.031(3) Uani 1 1 d . . . . .
O31 O 0.2512(2) 0.6121(13) 0.8622(6) 0.040(3) Uani 1 1 d . . . . .
O32 O 0.2931(2) 0.6255(13) 0.8928(7) 0.043(3) Uani 1 1 d . . . . .
O33 O 0.3636(2) 0.9754(10) 1.0733(6) 0.032(3) Uani 1 1 d . . . . .
O34 O 0.3245(2) 0.8984(10) 1.0533(6) 0.030(3) Uani 1 1 d . . . . .
O35 O 0.3528(2) 1.2167(13) 1.3623(6) 0.041(3) Uani 1 1 d . . . . .
O36 O 0.3132(2) 1.1808(10) 1.4027(5) 0.028(2) Uani 1 1 d . . . . .
O42 O 0.2772(2) 0.8279(11) 0.9762(9) 0.047(3) Uani 1 1 d D . . . .
H42A H 0.267(3) 0.867(15) 1.006(7) 0.056 Uiso 1 1 d D U . . .
H42B H 0.275(3) 0.856(17) 0.932(4) 0.056 Uiso 1 1 d D U . . .
O43 O 0.4053(2) 0.7557(10) 0.0788(6) 0.029(2) Uani 1 1 d . U . . .
O44 O 0.5546(2) 0.3109(9) 0.4745(9) 0.039(2) Uani 1 1 d D . . . .
H44A H 0.552(3) 0.243(6) 0.493(9) 0.046 Uiso 1 1 d D U . . .
H44B H 0.567(2) 0.307(13) 0.443(8) 0.046 Uiso 1 1 d D U . . .
S1 S 0.48433(8) 0.5525(4) 0.7131(2) 0.0354(10) Uani 1 1 d . . . . .
S2 S 0.43147(8) 0.0896(4) 0.7206(2) 0.0383(11) Uani 1 1 d . . . . .
S3 S 0.46392(8) 0.0013(5) 0.2346(2) 0.0399(12) Uani 1 1 d . . . . .
S4 S 0.37160(8) 0.5350(4) 0.7366(2) 0.0328(10) Uani 1 1 d . . . . .
S5 S 0.40412(8) 0.6168(4) 0.2216(2) 0.0378(11) Uani 1 1 d . . . . .
S6 S 0.31817(8) -0.0150(4) 0.7160(2) 0.0297(9) Uani 1 1 d . . . . .
S7 S 0.29717(8) 0.5342(4) 0.2350(2) 0.0341(10) Uani 1 1 d . . . . .
S8 S 0.26433(8) 0.4624(4) 0.7214(2) 0.0328(10) Uani 1 1 d . . . . .
S9 S 0.35034(8) 1.0860(4) 1.2204(2) 0.0289(9) Uani 1 1 d . . . . .
Ce1 Ce 0.51120(2) 0.19225(6) 0.46806(4) 0.01618(16) Uani 1 1 d . . . . .
Ce2 Ce 0.43766(2) 0.36699(6) 0.47365(4) 0.01516(15) Uani 1 1 d . . . . .
Ce3 Ce 0.34439(2) 0.35507(6) 0.47276(5) 0.01709(16) Uani 1 1 d . . . . .
Ce4 Ce 0.27306(2) 0.17436(6) 0.47618(4) 0.01691(16) Uani 1 1 d . . . . .
Ce5 Ce 0.39406(2) 0.90528(6) 0.97761(5) 0.01779(16) Uani 1 1 d . . . . .
Ce6 Ce 0.32323(2) 0.72450(6) 0.97251(5) 0.01737(16) Uani 1 1 d . . . . .
N1 N 0.4969(7) -0.208(3) 0.456(2) 0.124(10) Uani 0.66(2) 1 d D U P A 1
C55 C 0.5023(11) -0.085(3) 0.440(3) 0.089(9) Uani 0.66(2) 1 d D U P A 1
H55 H 0.5042 -0.0600 0.3898 0.107 Uiso 0.66(2) 1 calc R U P A 1
C56 C 0.4786(9) -0.216(5) 0.524(3) 0.149(14) Uani 0.66(2) 1 d D U P A 1
H56A H 0.4845 -0.1584 0.5603 0.179 Uiso 0.66(2) 1 calc R U P A 1
H56B H 0.4815 -0.2921 0.5469 0.179 Uiso 0.66(2) 1 calc R U P A 1
C57 C 0.4480(8) -0.200(7) 0.516(4) 0.18(2) Uani 0.66(2) 1 d D U P A 1
H57A H 0.4398 -0.2079 0.5643 0.214 Uiso 0.66(2) 1 calc R U P A 1
H57B H 0.4443 -0.1238 0.4956 0.214 Uiso 0.66(2) 1 calc R U P A 1
H57C H 0.4412 -0.2584 0.4821 0.214 Uiso 0.66(2) 1 calc R U P A 1
C58 C 0.4855(10) -0.267(5) 0.386(3) 0.151(14) Uani 0.66(2) 1 d D U P A 1
H58A H 0.4897 -0.3493 0.3900 0.181 Uiso 0.66(2) 1 calc R U P A 1
H58B H 0.4949 -0.2369 0.3429 0.181 Uiso 0.66(2) 1 calc R U P A 1
C59 C 0.4551(10) -0.258(7) 0.367(4) 0.19(2) Uani 0.66(2) 1 d D U P A 1
H59A H 0.4516 -0.3009 0.3212 0.234 Uiso 0.66(2) 1 calc R U P A 1
H59B H 0.4451 -0.2912 0.4074 0.234 Uiso 0.66(2) 1 calc R U P A 1
H59C H 0.4503 -0.1780 0.3600 0.234 Uiso 0.66(2) 1 calc R U P A 1
N1' N 0.4836(9) -0.201(5) 0.477(3) 0.087(11) Uani 0.34(2) 1 d D U P A 2
C55' C 0.4961(16) -0.110(6) 0.432(4) 0.080(10) Uani 0.34(2) 1 d D U P A 2
H55' H 0.4984 -0.1099 0.3796 0.096 Uiso 0.34(2) 1 calc R U P A 2
C56' C 0.5013(14) -0.264(6) 0.527(3) 0.090(15) Uani 0.34(2) 1 d D U P A 2
H56C H 0.5163 -0.2798 0.4952 0.108 Uiso 0.34(2) 1 calc R U P A 2
H56D H 0.4927 -0.3388 0.5336 0.108 Uiso 0.34(2) 1 calc R U P A 2
C57' C 0.5134(16) -0.244(7) 0.602(4) 0.09(2) Uani 0.34(2) 1 d D U P A 2
H57D H 0.5242 -0.3099 0.6147 0.109 Uiso 0.34(2) 1 calc R U P A 2
H57E H 0.5240 -0.1749 0.6001 0.109 Uiso 0.34(2) 1 calc R U P A 2
H57F H 0.5000 -0.2350 0.6392 0.109 Uiso 0.34(2) 1 calc R U P A 2
C58' C 0.4690(16) -0.288(6) 0.433(3) 0.095(14) Uani 0.34(2) 1 d D U P A 2
H58C H 0.4821 -0.3415 0.4132 0.114 Uiso 0.34(2) 1 calc R U P A 2
H58D H 0.4623 -0.2458 0.3893 0.114 Uiso 0.34(2) 1 calc R U P A 2
C59' C 0.4459(11) -0.367(5) 0.459(4) 0.078(16) Uani 0.34(2) 1 d D U P A 2
H59D H 0.4402 -0.4152 0.4183 0.093 Uiso 0.34(2) 1 calc R U P A 2
H59E H 0.4517 -0.4156 0.5004 0.093 Uiso 0.34(2) 1 calc R U P A 2
H59F H 0.4317 -0.3187 0.4761 0.093 Uiso 0.34(2) 1 calc R U P A 2
O38 O 0.3405(2) 0.5719(10) 0.4923(7) 0.046(3) Uani 1 1 d . U . B 3
N2 N 0.3477(5) 0.7692(16) 0.4714(16) 0.097(5) Uani 1 1 d D U . B 3
C60 C 0.3429(5) 0.6521(18) 0.4470(14) 0.066(5) Uani 1 1 d D U . B 3
H60 H 0.3415 0.6364 0.3956 0.080 Uiso 1 1 calc R U . B 3
C61 C 0.3518(7) 0.854(3) 0.407(2) 0.128(9) Uani 1 1 d D U . B 3
H61A H 0.3437 0.9288 0.4189 0.154 Uiso 1 1 calc R U . B 3
H61B H 0.3439 0.8242 0.3613 0.154 Uiso 1 1 calc R U . B 3
C62 C 0.3817(8) 0.870(5) 0.396(3) 0.208(18) Uani 1 1 d D U . B 3
H62A H 0.3849 0.9235 0.3554 0.249 Uiso 1 1 calc R U . B 3
H62B H 0.3893 0.8998 0.4416 0.249 Uiso 1 1 calc R U . B 3
H624 H 0.3895 0.7956 0.3842 0.249 Uiso 1 1 calc R U . B 3
C63 C 0.3437(7) 0.794(4) 0.5524(17) 0.121(9) Uani 1 1 d D U . B 3
H63A H 0.3325 0.7357 0.5749 0.145 Uiso 1 1 calc R U . B 3
H63B H 0.3355 0.8702 0.5586 0.145 Uiso 1 1 calc R U . B 3
C64 C 0.3702(7) 0.794(4) 0.590(2) 0.149(13) Uani 1 1 d D U . B 3
H64A H 0.3682 0.8099 0.6431 0.179 Uiso 1 1 calc R U . B 3
H64B H 0.3782 0.7183 0.5840 0.179 Uiso 1 1 calc R U . B 3
H64C H 0.3812 0.8522 0.5677 0.179 Uiso 1 1 calc R U . B 3
N3 N 0.2714(8) -0.233(3) 0.4764(19) 0.059(8) Uani 0.46(3) 1 d D U P C 4
C65 C 0.2819(10) -0.118(2) 0.494(2) 0.050(8) Uani 0.46(3) 1 d D U P C 4
H65 H 0.2905 -0.1090 0.5400 0.060 Uiso 0.46(3) 1 calc R U P C 4
C66 C 0.2691(11) -0.256(5) 0.395(2) 0.086(11) Uani 0.46(3) 1 d D U P C 4
H66A H 0.2806 -0.3194 0.3801 0.103 Uiso 0.46(3) 1 calc R U P C 4
H66B H 0.2738 -0.1869 0.3661 0.103 Uiso 0.46(3) 1 calc R U P C 4
C67 C 0.2400(12) -0.289(8) 0.379(4) 0.12(2) Uani 0.46(3) 1 d D U P C 4
H67A H 0.2378 -0.3052 0.3264 0.148 Uiso 0.46(3) 1 calc R U P C 4
H67B H 0.2356 -0.3579 0.4078 0.148 Uiso 0.46(3) 1 calc R U P C 4
H67C H 0.2288 -0.2261 0.3938 0.148 Uiso 0.46(3) 1 calc R U P C 4
C68 C 0.2733(12) -0.318(3) 0.538(2) 0.080(12) Uani 0.46(3) 1 d D U P C 4
H68A H 0.2915 -0.3317 0.5503 0.096 Uiso 0.46(3) 1 calc R U P C 4
H68B H 0.2657 -0.3918 0.5221 0.096 Uiso 0.46(3) 1 calc R U P C 4
C69 C 0.2590(17) -0.275(7) 0.608(3) 0.12(2) Uani 0.46(3) 1 d D U P C 4
H69A H 0.2605 -0.3315 0.6474 0.143 Uiso 0.46(3) 1 calc R U P C 4
H69B H 0.2667 -0.2023 0.6242 0.143 Uiso 0.46(3) 1 calc R U P C 4
H69C H 0.2409 -0.2623 0.5960 0.143 Uiso 0.46(3) 1 calc R U P C 4
N3' N 0.2812(7) -0.234(2) 0.4682(16) 0.060(7) Uani 0.54(3) 1 d D U P C 5
C65' C 0.2747(9) -0.119(2) 0.4921(18) 0.050(8) Uani 0.54(3) 1 d D U P C 5
H65' H 0.2663 -0.1087 0.5381 0.060 Uiso 0.54(3) 1 calc R U P C 5
C66' C 0.2869(8) -0.247(4) 0.3870(17) 0.070(9) Uani 0.54(3) 1 d D U P C 5
H66C H 0.2967 -0.3184 0.3783 0.083 Uiso 0.54(3) 1 calc R U P C 5
H66D H 0.2974 -0.1817 0.3698 0.083 Uiso 0.54(3) 1 calc R U P C 5
C67' C 0.2610(10) -0.251(6) 0.344(2) 0.086(14) Uani 0.54(3) 1 d D U P C 5
H67D H 0.2645 -0.2593 0.2907 0.103 Uiso 0.54(3) 1 calc R U P C 5
H67E H 0.2508 -0.3162 0.3608 0.103 Uiso 0.54(3) 1 calc R U P C 5
H67F H 0.2515 -0.1800 0.3523 0.103 Uiso 0.54(3) 1 calc R U P C 5
C68' C 0.2775(9) -0.328(3) 0.524(2) 0.078(10) Uani 0.54(3) 1 d D U P C 5
H68C H 0.2790 -0.2962 0.5748 0.093 Uiso 0.54(3) 1 calc R U P C 5
H68D H 0.2909 -0.3872 0.5179 0.093 Uiso 0.54(3) 1 calc R U P C 5
C69' C 0.2502(9) -0.383(4) 0.513(3) 0.108(17) Uani 0.54(3) 1 d D U P C 5
H69D H 0.2477 -0.4437 0.5495 0.129 Uiso 0.54(3) 1 calc R U P C 5
H69E H 0.2371 -0.3237 0.5199 0.129 Uiso 0.54(3) 1 calc R U P C 5
H69F H 0.2489 -0.4144 0.4632 0.129 Uiso 0.54(3) 1 calc R U P C 5
O40 O 0.3316(3) 0.5163(10) 0.9937(7) 0.046(3) Uani 1 1 d . U . D 6
N4 N 0.3307(4) 0.3218(12) 0.9660(13) 0.077(5) Uani 1 1 d D U . D 6
C70 C 0.3306(4) 0.4377(14) 0.9476(11) 0.048(4) Uani 1 1 d D U . D 6
H70 H 0.3297 0.4576 0.8968 0.058 Uiso 1 1 calc R U . D 6
C71 C 0.3278(7) 0.229(2) 0.9106(16) 0.101(8) Uani 1 1 d D U . D 6
H71A H 0.3142 0.1758 0.9273 0.121 Uiso 1 1 calc R U . D 6
H71B H 0.3440 0.1848 0.9082 0.121 Uiso 1 1 calc R U . D 6
C72 C 0.3211(10) 0.272(5) 0.832(2) 0.178(16) Uani 1 1 d D U . D 6
H72A H 0.3195 0.2072 0.7984 0.214 Uiso 1 1 calc R U . D 6
H72B H 0.3049 0.3144 0.8337 0.214 Uiso 1 1 calc R U . D 6
H72C H 0.3348 0.3233 0.8146 0.214 Uiso 1 1 calc R U . D 6
C73 C 0.3353(6) 0.283(3) 1.0443(15) 0.104(8) Uani 1 1 d D U . D 6
H73A H 0.3459 0.3408 1.0706 0.125 Uiso 1 1 calc R U . D 6
H73B H 0.3447 0.2097 1.0444 0.125 Uiso 1 1 calc R U . D 6
C74 C 0.3087(7) 0.269(4) 1.085(2) 0.144(13) Uani 1 1 d D U . D 6
H74A H 0.3115 0.2442 1.1357 0.173 Uiso 1 1 calc R U . D 6
H74B H 0.2996 0.3426 1.0848 0.173 Uiso 1 1 calc R U . D 6
H74C H 0.2984 0.2119 1.0586 0.173 Uiso 1 1 calc R U . D 6
N5 N 0.4183(11) 1.286(5) 0.993(3) 0.117(12) Uani 0.41(2) 1 d D U P E 7
C75 C 0.3941(11) 1.217(4) 1.007(3) 0.096(10) Uani 0.41(2) 1 d D U P E 7
H75 H 0.3813 1.2383 1.0415 0.115 Uiso 0.41(2) 1 calc R U P E 7
C76 C 0.4352(12) 1.332(7) 1.051(4) 0.141(16) Uani 0.41(2) 1 d D U P E 7
H76A H 0.4243 1.3382 1.0960 0.169 Uiso 0.41(2) 1 calc R U P E 7
H76B H 0.4393 1.4114 1.0364 0.169 Uiso 0.41(2) 1 calc R U P E 7
C77 C 0.4614(16) 1.278(10) 1.079(6) 0.16(3) Uani 0.41(2) 1 d D U P E 7
H77A H 0.4685 1.3262 1.1182 0.195 Uiso 0.41(2) 1 calc R U P E 7
H77B H 0.4583 1.2011 1.0976 0.195 Uiso 0.41(2) 1 calc R U P E 7
H77C H 0.4734 1.2750 1.0373 0.195 Uiso 0.41(2) 1 calc R U P E 7
C78 C 0.4332(12) 1.273(8) 0.922(3) 0.132(16) Uani 0.41(2) 1 d D U P E 7
H78A H 0.4370 1.1905 0.9136 0.158 Uiso 0.41(2) 1 calc R U P E 7
H78B H 0.4497 1.3137 0.9260 0.158 Uiso 0.41(2) 1 calc R U P E 7
C79 C 0.418(2) 1.320(10) 0.853(4) 0.15(2) Uani 0.41(2) 1 d D U P E 7
H79A H 0.4283 1.3098 0.8085 0.180 Uiso 0.41(2) 1 calc R U P E 7
H79B H 0.4019 1.2786 0.8483 0.180 Uiso 0.41(2) 1 calc R U P E 7
H79C H 0.4146 1.4017 0.8607 0.180 Uiso 0.41(2) 1 calc R U P E 7
N5' N 0.4074(10) 1.319(3) 0.957(2) 0.116(10) Uani 0.59(2) 1 d D U P E 8
C75' C 0.4059(9) 1.197(3) 0.935(2) 0.089(9) Uani 0.59(2) 1 d D U P E 8
H75' H 0.4156 1.1718 0.8933 0.107 Uiso 0.59(2) 1 calc R U P E 8
C76' C 0.3992(12) 1.368(5) 1.029(3) 0.136(14) Uani 0.59(2) 1 d D U P E 8
H76C H 0.3817 1.3376 1.0378 0.163 Uiso 0.59(2) 1 calc R U P E 8
H76D H 0.3969 1.4512 1.0197 0.163 Uiso 0.59(2) 1 calc R U P E 8
C77' C 0.4129(16) 1.361(8) 1.105(3) 0.17(2) Uani 0.59(2) 1 d D U P E 8
H77D H 0.4029 1.4018 1.1422 0.207 Uiso 0.59(2) 1 calc R U P E 8
H77E H 0.4146 1.2803 1.1194 0.207 Uiso 0.59(2) 1 calc R U P E 8
H77F H 0.4299 1.3953 1.1010 0.207 Uiso 0.59(2) 1 calc R U P E 8
C78' C 0.4199(10) 1.411(3) 0.911(3) 0.121(12) Uani 0.59(2) 1 d D U P E 8
H78C H 0.4213 1.4814 0.9411 0.145 Uiso 0.59(2) 1 calc R U P E 8
H78D H 0.4089 1.4280 0.8680 0.145 Uiso 0.59(2) 1 calc R U P E 8
C79' C 0.4471(11) 1.375(6) 0.883(4) 0.15(2) Uani 0.59(2) 1 d D U P E 8
H79D H 0.4545 1.4370 0.8539 0.180 Uiso 0.59(2) 1 calc R U P E 8
H79E H 0.4581 1.3592 0.9259 0.180 Uiso 0.59(2) 1 calc R U P E 8
H79F H 0.4457 1.3059 0.8528 0.180 Uiso 0.59(2) 1 calc R U P E 8
O37 O 0.5043(3) -0.0195(13) 0.4865(9) 0.063(4) Uani 1 1 d . U . . .
O39 O 0.2800(3) -0.0332(11) 0.4534(8) 0.057(4) Uani 1 1 d D U . . .
O41 O 0.3930(3) 1.1272(11) 0.9676(13) 0.066(4) Uani 1 1 d D U . . .


_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
C1 O1 1.242(19) . ?
C1 O2 1.249(18) . ?
C1 C2 1.47(2) . ?
C2 C3 1.35(2) . ?
C2 S1 1.715(15) . ?
C3 C4 1.41(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.34(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.44(2) . ?
C5 S1 1.712(15) . ?
C6 O3 1.235(19) . ?
C6 O4 1.267(18) . ?
C7 O6 1.22(2) . ?
C7 O5 1.260(19) . ?
C7 C8 1.496(19) . ?
C7 Ce2 2.982(14) . ?
C8 C9 1.35(2) . ?
C8 S2 1.714(15) . ?
C9 C10 1.42(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.35(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.50(2) . ?
C11 S2 1.678(15) . ?
C12 O8 1.23(2) . ?
C12 O7 1.252(18) . ?
C13 O9 1.244(19) . ?
C13 O10 1.270(18) . ?
C13 C14 1.49(2) . ?
C14 C15 1.36(2) . ?
C14 S3 1.713(16) . ?
C15 C16 1.39(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.31(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.51(2) . ?
C17 S3 1.703(15) . ?
C18 O11 1.23(2) . ?
C18 O12 1.27(2) . ?
C19 O13 1.25(2) . ?
C19 O14 1.25(2) . ?
C19 C20 1.49(2) . ?
C20 C21 1.33(2) . ?
C20 S4 1.719(16) . ?
C21 C22 1.39(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.35(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.48(2) . ?
C23 S4 1.706(16) . ?
C24 O16 1.240(18) . ?
C24 O15 1.288(17) . ?
C25 O18 1.24(2) . ?
C25 O17 1.25(2) . ?
C25 C26 1.47(2) . ?
C26 C27 1.37(2) . ?
C26 S5 1.716(15) . ?
C27 C28 1.41(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.36(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.489(19) . ?
C29 S5 1.705(15) . ?
C30 O20 1.260(17) . ?
C30 O43 1.257(19) . ?
C30 Ce5 3.041(13) 1_554 ?
C31 O21 1.25(2) . ?
C31 O22 1.27(2) . ?
C31 C32 1.50(2) . ?
C32 C33 1.39(2) . ?
C32 S6 1.700(17) . ?
C33 C34 1.42(2) . ?
C33 H33 0.9300 . ?
C34 C35 1.35(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.47(2) . ?
C35 S6 1.709(14) . ?
C36 O24 1.26(2) . ?
C36 O23 1.265(18) . ?
C36 Ce6 3.065(15) 1_545 ?
C37 O26 1.23(2) . ?
C37 O25 1.27(2) . ?
C37 C38 1.49(2) . ?
C38 C39 1.36(2) . ?
C38 S7 1.711(16) . ?
C39 C40 1.40(2) . ?
C39 H39 0.9300 . ?
C40 C41 1.33(2) . ?
C40 H40 0.9300 . ?
C41 C42 1.49(2) . ?
C41 S7 1.711(16) . ?
C42 O27 1.23(2) . ?
C42 O28 1.278(18) . ?
C43 O30 1.25(2) . ?
C43 O29 1.265(19) . ?
C43 C44 1.47(2) . ?
C43 Ce4 3.078(17) . ?
C44 C45 1.34(2) . ?
C44 S8 1.701(15) . ?
C45 C46 1.42(2) . ?
C45 H45 0.9300 . ?
C46 C47 1.36(2) . ?
C46 H46 0.9300 . ?
C47 C48 1.49(2) . ?
C47 S8 1.712(16) . ?
C48 O31 1.20(2) . ?
C48 O32 1.28(2) . ?
C49 O34 1.230(18) . ?
C49 O33 1.244(19) . ?
C49 C50 1.52(2) . ?
C50 C51 1.35(2) . ?
C50 S9 1.702(15) . ?
C51 C52 1.42(2) . ?
C51 H51 0.9300 . ?
C52 C53 1.38(2) . ?
C52 H52 0.9300 . ?
C53 C54 1.46(2) . ?
C53 S9 1.698(16) . ?
C54 O36 1.26(2) . ?
C54 O35 1.25(2) . ?
C54 Ce3 3.076(18) 1_566 ?
O1 Ce2 2.456(10) . ?
O2 Ce1 2.419(11) . ?
O3 Ce1 2.477(11) 2_665 ?
O4 Ce2 2.373(10) 2_665 ?
O5 Ce1 2.521(10) . ?
O5 Ce2 2.791(11) . ?
O6 Ce2 2.487(11) . ?
O7 Ce1 2.399(11) 2_655 ?
O8 Ce5 2.443(10) 1_545 ?
O9 Ce1 2.527(11) . ?
O10 Ce2 2.407(10) . ?
O11 Ce1 2.488(11) 2_654 ?
O12 Ce5 2.325(10) 1_544 ?
O13 Ce2 2.359(10) . ?
O14 Ce3 2.492(11) . ?
O15 Ce5 2.441(11) . ?
O16 Ce6 2.539(10) . ?
O17 Ce2 2.482(11) . ?
O18 Ce3 2.377(11) . ?
O19 Ce3 2.683(9) . ?
O19 Ce2 2.773(9) . ?
O19 H19A 0.86(3) . ?
O19 H19B 0.86(3) . ?
O20 Ce6 2.464(10) 1_554 ?
O20 Ce5 2.820(10) 1_554 ?
O21 Ce3 2.441(11) . ?
O22 Ce4 2.474(10) . ?
O23 Ce5 2.413(10) 1_545 ?
O23 Ce6 2.893(11) 1_545 ?
O24 Ce6 2.516(11) 1_545 ?
O25 Ce3 2.524(10) . ?
O26 Ce4 2.426(10) . ?
O27 Ce6 2.483(11) 1_554 ?
O28 Ce4 2.359(10) 3_554 ?
O29 Ce3 2.450(10) . ?
O29 Ce4 2.854(11) . ?
O30 Ce4 2.539(11) . ?
O31 Ce4 2.476(11) 3 ?
O32 Ce6 2.377(12) . ?
O33 Ce5 2.440(10) . ?
O34 Ce6 2.453(10) . ?
O35 Ce3 2.554(11) 1_566 ?
O36 Ce4 2.433(10) 1_566 ?
O36 Ce3 2.840(10) 1_566 ?
O42 Ce6 2.638(10) . ?
O42 H42A 0.86(3) . ?
O42 H42B 0.86(3) . ?
O43 Ce5 2.546(10) 1_554 ?
O44 Ce1 2.604(10) . ?
O44 H44A 0.85(3) . ?
O44 H44B 0.85(3) . ?
Ce1 O7 2.399(11) 2_654 ?
Ce1 O37 2.472(15) . ?
Ce1 O3 2.477(11) 2_664 ?
Ce1 O11 2.488(11) 2_655 ?
Ce1 H44A 2.20(17) . ?
Ce2 O4 2.373(10) 2_664 ?
Ce2 C59' 3.09(6) 1_565 ?
Ce2 H19B 2.40(16) . ?
Ce3 O38 2.515(11) . ?
Ce3 O35 2.555(11) 1_544 ?
Ce3 O36 2.840(10) 1_544 ?
Ce3 C54 3.076(18) 1_544 ?
Ce4 O28 2.360(10) 3_545 ?
Ce4 O39 2.437(13) . ?
Ce4 O36 2.433(10) 1_544 ?
Ce4 O31 2.476(11) 3_544 ?
Ce5 O12 2.325(11) 1_566 ?
Ce5 O23 2.413(10) 1_565 ?
Ce5 O8 2.443(10) 1_565 ?
Ce5 O43 2.546(10) 1_556 ?
Ce5 O41 2.548(13) . ?
Ce5 O20 2.820(11) 1_556 ?
Ce5 C30 3.042(14) 1_556 ?
Ce6 O40 2.451(12) . ?
Ce6 O20 2.464(10) 1_556 ?
Ce6 O27 2.483(11) 1_556 ?
Ce6 O24 2.516(11) 1_565 ?
Ce6 O23 2.893(11) 1_565 ?
Ce6 C36 3.065(15) 1_565 ?
N1 C55 1.47(3) . ?
N1 C58 1.52(3) . ?
N1 C56 1.54(3) . ?
C55 O37 1.12(4) . ?
C55 H55 0.9300 . ?
C56 C57 1.59(3) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C59 1.59(3) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
N1' C55' 1.46(3) . ?
N1' C56' 1.46(3) . ?
N1' C58' 1.48(3) . ?
C55' O37 1.48(8) . ?
C55' H55' 0.9300 . ?
C56' C57' 1.48(3) . ?
C56' H56C 0.9700 . ?
C56' H56D 0.9700 . ?
C57' H57D 0.9600 . ?
C57' H57E 0.9600 . ?
C57' H57F 0.9600 . ?
C58' C59' 1.56(3) . ?
C58' H58C 0.9700 . ?
C58' H58D 0.9700 . ?
C59' Ce2 3.09(6) 1_545 ?
C59' H59D 0.9600 . ?
C59' H59E 0.9600 . ?
C59' H59F 0.9600 . ?
O38 C60 1.23(2) . ?
N2 C60 1.43(2) . ?
N2 C63 1.48(2) . ?
N2 C61 1.51(2) . ?
C60 H60 0.9300 . ?
C61 C62 1.56(3) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H624 0.9600 . ?
C63 C64 1.51(3) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
N3 C65 1.45(2) . ?
N3 C68 1.47(2) . ?
N3 C66 1.48(2) . ?
C65 O39 1.22(3) . ?
C65 H65 0.9300 . ?
C66 C67 1.56(3) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 C69 1.52(3) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
N3' C65' 1.42(2) . ?
N3' C66' 1.47(2) . ?
N3' C68' 1.47(2) . ?
C65' O39 1.23(3) . ?
C65' H65' 0.9300 . ?
C66' C67' 1.53(3) . ?
C66' H66C 0.9700 . ?
C66' H66D 0.9700 . ?
C67' H67D 0.9600 . ?
C67' H67E 0.9600 . ?
C67' H67F 0.9600 . ?
C68' C69' 1.54(3) . ?
C68' H68C 0.9700 . ?
C68' H68D 0.9700 . ?
C69' H69D 0.9600 . ?
C69' H69E 0.9600 . ?
C69' H69F 0.9600 . ?
O40 C70 1.22(2) . ?
N4 C70 1.366(19) . ?
N4 C71 1.46(2) . ?
N4 C73 1.47(2) . ?
C70 H70 0.9300 . ?
C71 C72 1.52(3) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 C74 1.55(3) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
N5 C76 1.45(3) . ?
N5 C78 1.48(3) . ?
N5 C75 1.49(3) . ?
C75 O41 1.24(3) . ?
C75 H75 0.9300 . ?
C76 C77 1.55(3) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 C79 1.54(3) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
N5' C75' 1.45(2) . ?
N5' C76' 1.46(3) . ?
N5' C78' 1.47(3) . ?
C75' O41 1.19(2) . ?
C75' H75' 0.9300 . ?
C76' C77' 1.52(3) . ?
C76' H76C 0.9700 . ?
C76' H76D 0.9700 . ?
C77' H77D 0.9600 . ?
C77' H77E 0.9600 . ?
C77' H77F 0.9600 . ?
C78' C79' 1.53(3) . ?
C78' H78C 0.9700 . ?
C78' H78D 0.9700 . ?
C79' H79D 0.9600 . ?
C79' H79E 0.9600 . ?
C79' H79F 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
O1 C1 O2 126.1(15) . . ?
O1 C1 C2 119.4(13) . . ?
O2 C1 C2 114.4(14) . . ?
C3 C2 C1 128.6(15) . . ?
C3 C2 S1 110.4(12) . . ?
C1 C2 S1 120.9(12) . . ?
C2 C3 C4 113.7(16) . . ?
C2 C3 H3 123.1 . . ?
C4 C3 H3 123.1 . . ?
C5 C4 C3 112.3(15) . . ?
C5 C4 H4 123.8 . . ?
C3 C4 H4 123.8 . . ?
C4 C5 C6 128.3(14) . . ?
C4 C5 S1 111.6(12) . . ?
C6 C5 S1 120.1(12) . . ?
O3 C6 O4 121.6(14) . . ?
O3 C6 C5 119.3(14) . . ?
O4 C6 C5 119.0(14) . . ?
O6 C7 O5 123.5(13) . . ?
O6 C7 C8 118.9(14) . . ?
O5 C7 C8 117.6(14) . . ?
O6 C7 Ce2 54.8(7) . . ?
O5 C7 Ce2 69.0(8) . . ?
C8 C7 Ce2 172.5(11) . . ?
C9 C8 C7 130.5(14) . . ?
C9 C8 S2 110.1(12) . . ?
C7 C8 S2 119.4(12) . . ?
C8 C9 C10 113.9(15) . . ?
C8 C9 H9 123.0 . . ?
C10 C9 H9 123.0 . . ?
C11 C10 C9 110.4(15) . . ?
C11 C10 H10 124.8 . . ?
C9 C10 H10 124.8 . . ?
C10 C11 C12 124.2(14) . . ?
C10 C11 S2 113.2(11) . . ?
C12 C11 S2 122.5(12) . . ?
O8 C12 O7 123.8(15) . . ?
O8 C12 C11 118.6(13) . . ?
O7 C12 C11 117.6(15) . . ?
O9 C13 O10 127.7(15) . . ?
O9 C13 C14 117.7(14) . . ?
O10 C13 C14 114.5(13) . . ?
C15 C14 C13 129.3(15) . . ?
C15 C14 S3 110.7(12) . . ?
C13 C14 S3 119.9(12) . . ?
C14 C15 C16 111.2(15) . . ?
C14 C15 H15 124.4 . . ?
C16 C15 H15 124.4 . . ?
C17 C16 C15 115.9(16) . . ?
C17 C16 H16 122.1 . . ?
C15 C16 H16 122.1 . . ?
C16 C17 C18 129.6(15) . . ?
C16 C17 S3 110.4(13) . . ?
C18 C17 S3 120.0(13) . . ?
O11 C18 O12 127.9(15) . . ?
O11 C18 C17 119.5(15) . . ?
O12 C18 C17 112.0(15) . . ?
O13 C19 O14 125.0(16) . . ?
O13 C19 C20 116.8(16) . . ?
O14 C19 C20 118.1(15) . . ?
C21 C20 C19 127.8(15) . . ?
C21 C20 S4 112.2(13) . . ?
C19 C20 S4 120.0(13) . . ?
C20 C21 C22 112.7(15) . . ?
C20 C21 H21 123.6 . . ?
C22 C21 H21 123.6 . . ?
C23 C22 C21 112.9(15) . . ?
C23 C22 H22 123.5 . . ?
C21 C22 H22 123.5 . . ?
C22 C23 C24 129.5(15) . . ?
C22 C23 S4 111.4(12) . . ?
C24 C23 S4 119.0(12) . . ?
O16 C24 O15 123.4(13) . . ?
O16 C24 C23 119.8(13) . . ?
O15 C24 C23 116.3(14) . . ?
O18 C25 O17 123.4(16) . . ?
O18 C25 C26 116.2(16) . . ?
O17 C25 C26 120.3(15) . . ?
C27 C26 C25 124.9(15) . . ?
C27 C26 S5 110.4(11) . . ?
C25 C26 S5 124.7(13) . . ?
C26 C27 C28 113.4(15) . . ?
C26 C27 H27 123.3 . . ?
C28 C27 H27 123.3 . . ?
C29 C28 C27 112.0(15) . . ?
C29 C28 H28 124.0 . . ?
C27 C28 H28 124.0 . . ?
C28 C29 C30 126.4(14) . . ?
C28 C29 S5 112.1(11) . . ?
C30 C29 S5 121.5(12) . . ?
O20 C30 O43 122.3(13) . . ?
O20 C30 C29 120.0(13) . . ?
O43 C30 C29 117.7(13) . . ?
O20 C30 Ce5 67.9(7) . 1_554 ?
O43 C30 Ce5 55.3(7) . 1_554 ?
C29 C30 Ce5 167.7(11) . 1_554 ?
O21 C31 O22 126.8(16) . . ?
O21 C31 C32 117.8(16) . . ?
O22 C31 C32 114.9(16) . . ?
C33 C32 C31 124.6(16) . . ?
C33 C32 S6 112.9(12) . . ?
C31 C32 S6 122.3(13) . . ?
C32 C33 C34 110.0(15) . . ?
C32 C33 H33 125.0 . . ?
C34 C33 H33 125.0 . . ?
C35 C34 C33 113.5(15) . . ?
C35 C34 H34 123.3 . . ?
C33 C34 H34 123.3 . . ?
C34 C35 C36 128.2(14) . . ?
C34 C35 S6 112.2(11) . . ?
C36 C35 S6 119.6(12) . . ?
O24 C36 O23 122.2(14) . . ?
O24 C36 C35 119.0(14) . . ?
O23 C36 C35 118.7(14) . . ?
O24 C36 Ce6 52.9(7) . 1_545 ?
O23 C36 Ce6 70.2(8) . 1_545 ?
C35 C36 Ce6 168.8(11) . 1_545 ?
O26 C37 O25 127.4(15) . . ?
O26 C37 C38 116.9(15) . . ?
O25 C37 C38 115.7(15) . . ?
C39 C38 C37 128.5(16) . . ?
C39 C38 S7 111.4(12) . . ?
C37 C38 S7 120.0(12) . . ?
C38 C39 C40 112.2(16) . . ?
C38 C39 H39 123.9 . . ?
C40 C39 H39 123.9 . . ?
C41 C40 C39 113.3(15) . . ?
C41 C40 H40 123.4 . . ?
C39 C40 H40 123.4 . . ?
C40 C41 C42 128.5(15) . . ?
C40 C41 S7 111.9(13) . . ?
C42 C41 S7 119.6(12) . . ?
O27 C42 O28 126.0(14) . . ?
O27 C42 C41 120.3(14) . . ?
O28 C42 C41 113.5(14) . . ?
O30 C43 O29 120.9(15) . . ?
O30 C43 C44 119.3(15) . . ?
O29 C43 C44 119.7(16) . . ?
O30 C43 Ce4 53.4(8) . . ?
O29 C43 Ce4 67.9(9) . . ?
C44 C43 Ce4 169.2(12) . . ?
C45 C44 C43 126.4(15) . . ?
C45 C44 S8 113.2(11) . . ?
C43 C44 S8 120.4(12) . . ?
C44 C45 C46 111.1(14) . . ?
C44 C45 H45 124.4 . . ?
C46 C45 H45 124.4 . . ?
C47 C46 C45 113.2(16) . . ?
C47 C46 H46 123.4 . . ?
C45 C46 H46 123.4 . . ?
C46 C47 C48 126.9(15) . . ?
C46 C47 S8 111.0(12) . . ?
C48 C47 S8 122.0(13) . . ?
O31 C48 O32 126.4(16) . . ?
O31 C48 C47 120.8(15) . . ?
O32 C48 C47 112.8(16) . . ?
O34 C49 O33 126.7(15) . . ?
O34 C49 C50 115.8(14) . . ?
O33 C49 C50 117.3(13) . . ?
C51 C50 C49 124.8(14) . . ?
C51 C50 S9 114.6(12) . . ?
C49 C50 S9 120.5(11) . . ?
C50 C51 C52 109.9(15) . . ?
C50 C51 H51 125.0 . . ?
C52 C51 H51 125.0 . . ?
C53 C52 C51 113.2(15) . . ?
C53 C52 H52 123.4 . . ?
C51 C52 H52 123.4 . . ?
C52 C53 C54 128.8(15) . . ?
C52 C53 S9 111.2(12) . . ?
C54 C53 S9 120.0(13) . . ?
O36 C54 O35 121.1(15) . . ?
O36 C54 C53 120.3(16) . . ?
O35 C54 C53 118.4(15) . . ?
O36 C54 Ce3 67.3(9) . 1_566 ?
O35 C54 Ce3 54.2(9) . 1_566 ?
C53 C54 Ce3 166.7(13) . 1_566 ?
C1 O1 Ce2 130.0(10) . . ?
C1 O2 Ce1 145.9(11) . . ?
C6 O3 Ce1 114.0(10) . 2_665 ?
C6 O4 Ce2 173.6(11) . 2_665 ?
C7 O5 Ce1 166.6(10) . . ?
C7 O5 Ce2 86.0(8) . . ?
Ce1 O5 Ce2 106.6(3) . . ?
C7 O6 Ce2 101.5(9) . . ?
C12 O7 Ce1 172.5(12) . 2_655 ?
C12 O8 Ce5 132.8(10) . 1_545 ?
C13 O9 Ce1 141.1(10) . . ?
C13 O10 Ce2 132.2(10) . . ?
C18 O11 Ce1 123.7(11) . 2_654 ?
C18 O12 Ce5 143.6(12) . 1_544 ?
C19 O13 Ce2 144.2(14) . . ?
C19 O14 Ce3 130.2(11) . . ?
C24 O15 Ce5 134.4(10) . . ?
C24 O16 Ce6 141.6(9) . . ?
C25 O17 Ce2 128.5(11) . . ?
C25 O18 Ce3 170.3(13) . . ?
Ce3 O19 Ce2 122.0(4) . . ?
Ce3 O19 H19A 100(9) . . ?
Ce2 O19 H19A 123(10) . . ?
Ce3 O19 H19B 148(10) . . ?
Ce2 O19 H19B 56(10) . . ?
H19A O19 H19B 106(5) . . ?
C30 O20 Ce6 168.2(10) . 1_554 ?
C30 O20 Ce5 87.7(8) . 1_554 ?
Ce6 O20 Ce5 104.1(3) 1_554 1_554 ?
C31 O21 Ce3 136.3(12) . . ?
C31 O22 Ce4 133.7(11) . . ?
C36 O23 Ce5 167.4(11) . 1_545 ?
C36 O23 Ce6 85.5(9) . 1_545 ?
Ce5 O23 Ce6 103.4(3) 1_545 1_545 ?
C36 O24 Ce6 103.6(9) . 1_545 ?
C37 O25 Ce3 135.3(10) . . ?
C37 O26 Ce4 134.4(12) . . ?
C42 O27 Ce6 133.4(10) . 1_554 ?
C42 O28 Ce4 144.4(10) . 3_554 ?
C43 O29 Ce3 167.8(11) . . ?
C43 O29 Ce4 87.8(10) . . ?
Ce3 O29 Ce4 104.3(3) . . ?
C43 O30 Ce4 103.3(10) . . ?
C48 O31 Ce4 133.1(11) . 3 ?
C48 O32 Ce6 163.3(15) . . ?
C49 O33 Ce5 135.3(10) . . ?
C49 O34 Ce6 138.2(10) . . ?
C54 O35 Ce3 102.5(10) . 1_566 ?
C54 O36 Ce4 166.3(11) . 1_566 ?
C54 O36 Ce3 88.5(10) . 1_566 ?
Ce4 O36 Ce3 105.2(3) 1_566 1_566 ?
Ce6 O42 H42A 142(10) . . ?
Ce6 O42 H42B 105(10) . . ?
H42A O42 H42B 107(5) . . ?
C30 O43 Ce5 100.7(8) . 1_554 ?
Ce1 O44 H44A 53(10) . . ?
Ce1 O44 H44B 126(10) . . ?
H44A O44 H44B 109(5) . . ?
C5 S1 C2 91.9(8) . . ?
C11 S2 C8 92.1(8) . . ?
C17 S3 C14 91.6(8) . . ?
C23 S4 C20 90.6(8) . . ?
C29 S5 C26 92.1(8) . . ?
C32 S6 C35 91.4(8) . . ?
C41 S7 C38 91.1(8) . . ?
C44 S8 C47 91.5(7) . . ?
C50 S9 C53 91.1(8) . . ?
O7 Ce1 O2 137.6(4) 2_654 . ?
O7 Ce1 O37 77.8(5) 2_654 . ?
O2 Ce1 O37 138.1(5) . . ?
O7 Ce1 O3 73.9(4) 2_654 2_664 ?
O2 Ce1 O3 83.0(4) . 2_664 ?
O37 Ce1 O3 136.8(5) . 2_664 ?
O7 Ce1 O11 98.3(5) 2_654 2_655 ?
O2 Ce1 O11 80.5(4) . 2_655 ?
O37 Ce1 O11 70.9(5) . 2_655 ?
O3 Ce1 O11 144.8(4) 2_664 2_655 ?
O7 Ce1 O5 153.6(4) 2_654 . ?
O2 Ce1 O5 68.8(4) . . ?
O37 Ce1 O5 79.4(4) . . ?
O3 Ce1 O5 115.7(4) 2_664 . ?
O11 Ce1 O5 86.8(4) 2_655 . ?
O7 Ce1 O9 86.3(4) 2_654 . ?
O2 Ce1 O9 121.8(4) . . ?
O37 Ce1 O9 71.0(5) . . ?
O3 Ce1 O9 75.1(4) 2_664 . ?
O11 Ce1 O9 139.7(4) 2_655 . ?
O5 Ce1 O9 73.6(3) . . ?
O7 Ce1 O44 70.6(4) 2_654 . ?
O2 Ce1 O44 68.1(4) . . ?
O37 Ce1 O44 128.9(4) . . ?
O3 Ce1 O44 69.9(4) 2_664 . ?
O11 Ce1 O44 75.1(4) 2_655 . ?
O5 Ce1 O44 135.4(4) . . ?
O9 Ce1 O44 142.1(4) . . ?
O7 Ce1 H44A 67(4) 2_654 . ?
O2 Ce1 H44A 77(3) . . ?
O37 Ce1 H44A 111.7(19) . . ?
O3 Ce1 H44A 86(2) 2_664 . ?
O11 Ce1 H44A 60(3) 2_655 . ?
O5 Ce1 H44A 136(4) . . ?
O9 Ce1 H44A 151(4) . . ?
O44 Ce1 H44A 18.0(17) . . ?
O13 Ce2 O4 144.2(4) . 2_664 ?
O13 Ce2 O10 135.1(4) . . ?
O4 Ce2 O10 76.2(4) 2_664 . ?
O13 Ce2 O1 81.5(4) . . ?
O4 Ce2 O1 80.7(4) 2_664 . ?
O10 Ce2 O1 137.2(4) . . ?
O13 Ce2 O17 83.8(4) . . ?
O4 Ce2 O17 81.2(4) 2_664 . ?
O10 Ce2 O17 86.6(5) . . ?
O1 Ce2 O17 124.8(5) . . ?
O13 Ce2 O6 77.8(4) . . ?
O4 Ce2 O6 129.9(4) 2_664 . ?
O10 Ce2 O6 85.3(4) . . ?
O1 Ce2 O6 82.6(4) . . ?
O17 Ce2 O6 144.3(4) . . ?
O13 Ce2 O19 71.3(4) . . ?
O4 Ce2 O19 137.8(4) 2_664 . ?
O10 Ce2 O19 64.1(4) . . ?
O1 Ce2 O19 138.9(4) . . ?
O17 Ce2 O19 83.0(4) . . ?
O6 Ce2 O19 62.3(4) . . ?
O13 Ce2 O5 121.1(3) . . ?
O4 Ce2 O5 81.3(4) 2_664 . ?
O10 Ce2 O5 70.5(4) . . ?
O1 Ce2 O5 70.8(4) . . ?
O17 Ce2 O5 153.9(4) . . ?
O6 Ce2 O5 48.5(3) . . ?
O19 Ce2 O5 97.4(3) . . ?
O13 Ce2 C7 98.4(4) . . ?
O4 Ce2 C7 106.2(4) 2_664 . ?
O10 Ce2 C7 78.4(4) . . ?
O1 Ce2 C7 74.2(5) . . ?
O17 Ce2 C7 161.0(5) . . ?
O6 Ce2 C7 23.7(4) . . ?
O19 Ce2 C7 79.9(4) . . ?
O5 Ce2 C7 24.9(4) . . ?
O13 Ce2 C59' 67.9(14) . 1_565 ?
O4 Ce2 C59' 76.3(14) 2_664 1_565 ?
O10 Ce2 C59' 140.9(15) . 1_565 ?
O1 Ce2 C59' 63.1(13) . 1_565 ?
O17 Ce2 C59' 62.0(14) . 1_565 ?
O6 Ce2 C59' 133.8(15) . 1_565 ?
O19 Ce2 C59' 127.9(12) . 1_565 ?
O5 Ce2 C59' 131.1(12) . 1_565 ?
C7 Ce2 C59' 136.3(14) . 1_565 ?
O13 Ce2 H19B 77(3) . . ?
O4 Ce2 H19B 138(3) 2_664 . ?
O10 Ce2 H19B 62(3) . . ?
O1 Ce2 H19B 127(3) . . ?
O17 Ce2 H19B 99.9(16) . . ?
O6 Ce2 H19B 46.3(19) . . ?
O19 Ce2 H19B 17.3(14) . . ?
O5 Ce2 H19B 80.7(15) . . ?
C7 Ce2 H19B 62.7(14) . . ?
C59' Ce2 H19B 141(3) 1_565 . ?
O18 Ce3 O21 134.6(4) . . ?
O18 Ce3 O29 152.8(4) . . ?
O21 Ce3 O29 72.3(4) . . ?
O18 Ce3 O14 93.0(4) . . ?
O21 Ce3 O14 77.1(4) . . ?
O29 Ce3 O14 89.9(4) . . ?
O18 Ce3 O38 73.5(5) . . ?
O21 Ce3 O38 138.2(4) . . ?
O29 Ce3 O38 82.2(4) . . ?
O14 Ce3 O38 70.2(4) . . ?
O18 Ce3 O25 84.8(4) . . ?
O21 Ce3 O25 129.5(4) . . ?
O29 Ce3 O25 76.2(3) . . ?
O14 Ce3 O25 141.3(4) . . ?
O38 Ce3 O25 72.2(4) . . ?
O18 Ce3 O35 71.7(5) . 1_544 ?
O21 Ce3 O35 84.7(5) . 1_544 ?
O29 Ce3 O35 122.7(4) . 1_544 ?
O14 Ce3 O35 135.6(4) . 1_544 ?
O38 Ce3 O35 137.0(5) . 1_544 ?
O25 Ce3 O35 80.2(4) . 1_544 ?
O18 Ce3 O19 67.7(4) . . ?
O21 Ce3 O19 67.3(4) . . ?
O29 Ce3 O19 138.0(4) . . ?
O14 Ce3 O19 70.6(4) . . ?
O38 Ce3 O19 121.9(4) . . ?
O25 Ce3 O19 140.5(4) . . ?
O35 Ce3 O19 65.0(4) 1_544 . ?
O18 Ce3 O36 114.2(4) . 1_544 ?
O21 Ce3 O36 69.3(4) . 1_544 ?
O29 Ce3 O36 75.2(3) . 1_544 ?
O14 Ce3 O36 146.0(4) . 1_544 ?
O38 Ce3 O36 135.2(4) . 1_544 ?
O25 Ce3 O36 65.1(3) . 1_544 ?
O35 Ce3 O36 47.5(3) 1_544 1_544 ?
O19 Ce3 O36 100.2(3) . 1_544 ?
O18 Ce3 C54 92.0(5) . 1_544 ?
O21 Ce3 C54 77.5(5) . 1_544 ?
O29 Ce3 C54 99.4(4) . 1_544 ?
O14 Ce3 C54 148.8(5) . 1_544 ?
O38 Ce3 C54 140.4(5) . 1_544 ?
O25 Ce3 C54 69.8(5) . 1_544 ?
O35 Ce3 C54 23.4(4) 1_544 1_544 ?
O19 Ce3 C54 83.0(4) . 1_544 ?
O36 Ce3 C54 24.2(4) 1_544 1_544 ?
O28 Ce4 O26 127.3(4) 3_545 . ?
O28 Ce4 O39 77.3(4) 3_545 . ?
O26 Ce4 O39 139.2(4) . . ?
O28 Ce4 O36 156.4(4) 3_545 1_544 ?
O26 Ce4 O36 74.2(4) . 1_544 ?
O39 Ce4 O36 79.5(4) . 1_544 ?
O28 Ce4 O22 88.1(4) 3_545 . ?
O26 Ce4 O22 131.5(4) . . ?
O39 Ce4 O22 72.4(4) . . ?
O36 Ce4 O22 81.1(4) 1_544 . ?
O28 Ce4 O31 86.0(4) 3_545 3_544 ?
O26 Ce4 O31 79.2(4) . 3_544 ?
O39 Ce4 O31 70.0(5) . 3_544 ?
O36 Ce4 O31 89.8(4) 1_544 3_544 ?
O22 Ce4 O31 142.3(4) . 3_544 ?
O28 Ce4 O30 75.3(4) 3_545 . ?
O26 Ce4 O30 79.7(4) . . ?
O39 Ce4 O30 141.0(4) . . ?
O36 Ce4 O30 122.5(3) 1_544 . ?
O22 Ce4 O30 79.5(4) . . ?
O31 Ce4 O30 134.0(4) 3_544 . ?
O28 Ce4 O29 119.3(3) 3_545 . ?
O26 Ce4 O29 67.4(3) . . ?
O39 Ce4 O29 134.0(4) . . ?
O36 Ce4 O29 75.2(3) 1_544 . ?
O22 Ce4 O29 66.2(3) . . ?
O31 Ce4 O29 146.0(4) 3_544 . ?
O30 Ce4 O29 47.5(3) . . ?
O28 Ce4 C43 96.4(4) 3_545 . ?
O26 Ce4 C43 73.8(4) . . ?
O39 Ce4 C43 142.1(4) . . ?
O36 Ce4 C43 99.5(4) 1_544 . ?
O22 Ce4 C43 70.0(4) . . ?
O31 Ce4 C43 147.7(5) 3_544 . ?
O30 Ce4 C43 23.3(4) . . ?
O29 Ce4 C43 24.3(4) . . ?
O12 Ce5 O23 165.0(4) 1_566 1_565 ?
O12 Ce5 O15 113.7(4) 1_566 . ?
O23 Ce5 O15 76.1(4) 1_565 . ?
O12 Ce5 O33 98.0(4) 1_566 . ?
O23 Ce5 O33 81.3(4) 1_565 . ?
O15 Ce5 O33 133.6(4) . . ?
O12 Ce5 O8 83.6(4) 1_566 1_565 ?
O23 Ce5 O8 88.3(4) 1_565 1_565 ?
O15 Ce5 O8 75.2(4) . 1_565 ?
O33 Ce5 O8 144.2(4) . 1_565 ?
O12 Ce5 O43 69.4(4) 1_566 1_556 ?
O23 Ce5 O43 125.1(4) 1_565 1_556 ?
O15 Ce5 O43 78.1(4) . 1_556 ?
O33 Ce5 O43 82.9(4) . 1_556 ?
O8 Ce5 O43 129.7(4) 1_565 1_556 ?
O12 Ce5 O41 78.6(5) 1_566 . ?
O23 Ce5 O41 86.9(5) 1_565 . ?
O15 Ce5 O41 143.7(6) . . ?
O33 Ce5 O41 72.9(5) . . ?
O8 Ce5 O41 72.4(5) 1_565 . ?
O43 Ce5 O41 136.4(6) 1_556 . ?
O12 Ce5 O20 116.4(4) 1_566 1_556 ?
O23 Ce5 O20 77.3(3) 1_565 1_556 ?
O15 Ce5 O20 68.8(3) . 1_556 ?
O33 Ce5 O20 66.9(4) . 1_556 ?
O8 Ce5 O20 143.4(4) 1_565 1_556 ?
O43 Ce5 O20 48.2(3) 1_556 1_556 ?
O41 Ce5 O20 138.5(4) . 1_556 ?
O12 Ce5 C30 92.1(4) 1_566 1_556 ?
O23 Ce5 C30 101.7(4) 1_565 1_556 ?
O15 Ce5 C30 74.3(4) . 1_556 ?
O33 Ce5 C30 71.4(4) . 1_556 ?
O8 Ce5 C30 144.4(4) 1_565 1_556 ?
O43 Ce5 C30 24.0(4) 1_556 1_556 ?
O41 Ce5 C30 141.4(5) . 1_556 ?
O20 Ce5 C30 24.4(3) 1_556 1_556 ?
O32 Ce6 O40 75.0(5) . . ?
O32 Ce6 O34 138.7(4) . . ?
O40 Ce6 O34 134.1(4) . . ?
O32 Ce6 O20 149.5(4) . 1_556 ?
O40 Ce6 O20 76.8(4) . 1_556 ?
O34 Ce6 O20 71.1(4) . 1_556 ?
O32 Ce6 O27 90.8(4) . 1_556 ?
O40 Ce6 O27 70.3(4) . 1_556 ?
O34 Ce6 O27 77.9(4) . 1_556 ?
O20 Ce6 O27 90.4(4) 1_556 1_556 ?
O32 Ce6 O24 72.8(4) . 1_565 ?
O40 Ce6 O24 135.2(4) . 1_565 ?
O34 Ce6 O24 90.2(4) . 1_565 ?
O20 Ce6 O24 122.5(4) 1_556 1_565 ?
O27 Ce6 O24 139.4(4) 1_556 1_565 ?
O32 Ce6 O16 84.8(4) . . ?
O40 Ce6 O16 71.8(4) . . ?
O34 Ce6 O16 127.7(4) . . ?
O20 Ce6 O16 75.6(3) 1_556 . ?
O27 Ce6 O16 141.6(4) 1_556 . ?
O24 Ce6 O16 75.1(4) 1_565 . ?
O32 Ce6 O42 69.5(5) . . ?
O40 Ce6 O42 126.1(4) . . ?
O34 Ce6 O42 69.2(4) . . ?
O20 Ce6 O42 138.8(4) 1_556 . ?
O27 Ce6 O42 71.1(4) 1_556 . ?
O24 Ce6 O42 68.4(4) 1_565 . ?
O16 Ce6 O42 140.0(4) . . ?
O32 Ce6 O23 116.5(4) . 1_565 ?
O40 Ce6 O23 131.5(4) . 1_565 ?
O34 Ce6 O23 69.8(4) . 1_565 ?
O20 Ce6 O23 75.1(3) 1_556 1_565 ?
O27 Ce6 O23 147.3(4) 1_556 1_565 ?
O24 Ce6 O23 47.5(3) 1_565 1_565 ?
O16 Ce6 O23 63.3(3) . 1_565 ?
O42 Ce6 O23 100.7(4) . 1_565 ?
O32 Ce6 C36 93.4(4) . 1_565 ?
O40 Ce6 C36 136.2(4) . 1_565 ?
O34 Ce6 C36 81.6(4) . 1_565 ?
O20 Ce6 C36 99.0(4) 1_556 1_565 ?
O27 Ce6 C36 153.3(4) 1_556 1_565 ?
O24 Ce6 C36 23.5(4) 1_565 1_565 ?
O16 Ce6 C36 65.1(4) . 1_565 ?
O42 Ce6 C36 85.8(5) . 1_565 ?
O23 Ce6 C36 24.3(4) 1_565 1_565 ?
C55 N1 C58 110(3) . . ?
C55 N1 C56 109(3) . . ?
C58 N1 C56 112(4) . . ?
O37 C55 N1 121(4) . . ?
O37 C55 H55 119.6 . . ?
N1 C55 H55 119.6 . . ?
N1 C56 C57 121(3) . . ?
N1 C56 H56A 106.9 . . ?
C57 C56 H56A 107.0 . . ?
N1 C56 H56B 107.0 . . ?
C57 C56 H56B 107.0 . . ?
H56A C56 H56B 106.7 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N1 C58 C59 122(3) . . ?
N1 C58 H58A 106.9 . . ?
C59 C58 H58A 106.9 . . ?
N1 C58 H58B 106.9 . . ?
C59 C58 H58B 106.9 . . ?
H58A C58 H58B 106.7 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C55' N1' C56' 115(3) . . ?
C55' N1' C58' 114(3) . . ?
C56' N1' C58' 108(6) . . ?
N1' C55' O37 105(5) . . ?
N1' C55' H55' 127.5 . . ?
O37 C55' H55' 127.5 . . ?
N1' C56' C57' 137(5) . . ?
N1' C56' H56C 102.9 . . ?
C57' C56' H56C 102.9 . . ?
N1' C56' H56D 103.0 . . ?
C57' C56' H56D 103.0 . . ?
H56C C56' H56D 105.1 . . ?
C56' C57' H57D 109.5 . . ?
C56' C57' H57E 109.5 . . ?
H57D C57' H57E 109.5 . . ?
C56' C57' H57F 109.4 . . ?
H57D C57' H57F 109.5 . . ?
H57E C57' H57F 109.5 . . ?
N1' C58' C59' 128(4) . . ?
N1' C58' H58C 105.4 . . ?
C59' C58' H58C 105.4 . . ?
N1' C58' H58D 105.4 . . ?
C59' C58' H58D 105.4 . . ?
H58C C58' H58D 106.0 . . ?
C58' C59' Ce2 134(5) . 1_545 ?
C58' C59' H59D 109.5 . . ?
Ce2 C59' H59D 56.8 1_545 . ?
C58' C59' H59E 109.4 . . ?
Ce2 C59' H59E 53.7 1_545 . ?
H59D C59' H59E 109.5 . . ?
C58' C59' H59F 109.5 . . ?
Ce2 C59' H59F 116.0 1_545 . ?
H59D C59' H59F 109.5 . . ?
H59E C59' H59F 109.5 . . ?
C60 O38 Ce3 129.9(13) . . ?
C60 N2 C63 117(2) . . ?
C60 N2 C61 113(2) . . ?
C63 N2 C61 129(3) . . ?
O38 C60 N2 121(2) . . ?
O38 C60 H60 119.3 . . ?
N2 C60 H60 119.3 . . ?
N2 C61 C62 108(3) . . ?
N2 C61 H61A 110.2 . . ?
C62 C61 H61A 110.2 . . ?
N2 C61 H61B 110.2 . . ?
C62 C61 H61B 110.2 . . ?
H61A C61 H61B 108.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H624 109.5 . . ?
H62A C62 H624 109.5 . . ?
H62B C62 H624 109.5 . . ?
N2 C63 C64 108(3) . . ?
N2 C63 H63A 110.2 . . ?
C64 C63 H63A 110.2 . . ?
N2 C63 H63B 110.2 . . ?
C64 C63 H63B 110.2 . . ?
H63A C63 H63B 108.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C65 N3 C68 115(2) . . ?
C65 N3 C66 114(2) . . ?
C68 N3 C66 128(3) . . ?
O39 C65 N3 124(3) . . ?
O39 C65 H65 117.8 . . ?
N3 C65 H65 117.8 . . ?
N3 C66 C67 107(3) . . ?
N3 C66 H66A 110.3 . . ?
C67 C66 H66A 110.3 . . ?
N3 C66 H66B 110.3 . . ?
C67 C66 H66B 110.3 . . ?
H66A C66 H66B 108.5 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N3 C68 C69 111(3) . . ?
N3 C68 H68A 109.5 . . ?
C69 C68 H68A 109.4 . . ?
N3 C68 H68B 109.5 . . ?
C69 C68 H68B 109.5 . . ?
H68A C68 H68B 108.1 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.4 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C65' N3' C66' 115(2) . . ?
C65' N3' C68' 116(2) . . ?
C66' N3' C68' 128(3) . . ?
O39 C65' N3' 122(3) . . ?
O39 C65' H65' 119.2 . . ?
N3' C65' H65' 119.2 . . ?
N3' C66' C67' 109(3) . . ?
N3' C66' H66C 110.0 . . ?
C67' C66' H66C 110.0 . . ?
N3' C66' H66D 110.0 . . ?
C67' C66' H66D 110.0 . . ?
H66C C66' H66D 108.4 . . ?
C66' C67' H67D 109.5 . . ?
C66' C67' H67E 109.5 . . ?
H67D C67' H67E 109.5 . . ?
C66' C67' H67F 109.5 . . ?
H67D C67' H67F 109.5 . . ?
H67E C67' H67F 109.5 . . ?
N3' C68' C69' 109(3) . . ?
N3' C68' H68C 109.9 . . ?
C69' C68' H68C 109.9 . . ?
N3' C68' H68D 109.9 . . ?
C69' C68' H68D 109.9 . . ?
H68C C68' H68D 108.3 . . ?
C68' C69' H69D 109.5 . . ?
C68' C69' H69E 109.5 . . ?
H69D C69' H69E 109.5 . . ?
C68' C69' H69F 109.5 . . ?
H69D C69' H69F 109.5 . . ?
H69E C69' H69F 109.5 . . ?
C70 O40 Ce6 127.6(12) . . ?
C70 N4 C71 123(2) . . ?
C70 N4 C73 121(2) . . ?
C71 N4 C73 116(2) . . ?
O40 C70 N4 123.9(19) . . ?
O40 C70 H70 118.0 . . ?
N4 C70 H70 118.0 . . ?
N4 C71 C72 114(3) . . ?
N4 C71 H71A 108.9 . . ?
C72 C71 H71A 108.9 . . ?
N4 C71 H71B 108.9 . . ?
C72 C71 H71B 108.9 . . ?
H71A C71 H71B 107.7 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N4 C73 C74 109(3) . . ?
N4 C73 H73A 109.9 . . ?
C74 C73 H73A 109.9 . . ?
N4 C73 H73B 109.9 . . ?
C74 C73 H73B 109.9 . . ?
H73A C73 H73B 108.3 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 N5 C78 110(4) . . ?
C76 N5 C75 124(3) . . ?
C78 N5 C75 121(3) . . ?
O41 C75 N5 113(4) . . ?
O41 C75 H75 123.7 . . ?
N5 C75 H75 123.7 . . ?
N5 C76 C77 127(5) . . ?
N5 C76 H76A 105.7 . . ?
C77 C76 H76A 105.7 . . ?
N5 C76 H76B 105.6 . . ?
C77 C76 H76B 105.6 . . ?
H76A C76 H76B 106.1 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.4 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N5 C78 C79 112(4) . . ?
N5 C78 H78A 109.2 . . ?
C79 C78 H78A 109.2 . . ?
N5 C78 H78B 109.2 . . ?
C79 C78 H78B 109.2 . . ?
H78A C78 H78B 107.9 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C75' N5' C76' 126(3) . . ?
C75' N5' C78' 124(3) . . ?
C76' N5' C78' 109(4) . . ?
O41 C75' N5' 123(3) . . ?
O41 C75' H75' 118.6 . . ?
N5' C75' H75' 118.7 . . ?
N5' C76' C77' 128(5) . . ?
N5' C76' H76C 105.3 . . ?
C77' C76' H76C 105.3 . . ?
N5' C76' H76D 105.3 . . ?
C77' C76' H76D 105.3 . . ?
H76C C76' H76D 106.0 . . ?
C76' C77' H77D 109.5 . . ?
C76' C77' H77E 109.5 . . ?
H77D C77' H77E 109.5 . . ?
C76' C77' H77F 109.5 . . ?
H77D C77' H77F 109.5 . . ?
H77E C77' H77F 109.5 . . ?
N5' C78' C79' 112(4) . . ?
N5' C78' H78C 109.2 . . ?
C79' C78' H78C 109.2 . . ?
N5' C78' H78D 109.2 . . ?
C79' C78' H78D 109.2 . . ?
H78C C78' H78D 107.9 . . ?
C78' C79' H79D 109.5 . . ?
C78' C79' H79E 109.5 . . ?
H79D C79' H79E 109.5 . . ?
C78' C79' H79F 109.5 . . ?
H79D C79' H79F 109.5 . . ?
H79E C79' H79F 109.5 . . ?
C55 O37 Ce1 124(2) . . ?
C55' O37 Ce1 130(2) . . ?
C65 O39 Ce4 134(2) . . ?
C65' O39 Ce4 131.0(18) . . ?
C75' O41 Ce5 134(2) . . ?
C75 O41 Ce5 142(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
O1 C1 C2 C3 179(2) . . . . ?
O2 C1 C2 C3 2(3) . . . . ?
O1 C1 C2 S1 -4(2) . . . . ?
O2 C1 C2 S1 179.0(13) . . . . ?
C1 C2 C3 C4 176(2) . . . . ?
S1 C2 C3 C4 -1(3) . . . . ?
C2 C3 C4 C5 3(3) . . . . ?
C3 C4 C5 C6 177(2) . . . . ?
C3 C4 C5 S1 -3(3) . . . . ?
C4 C5 C6 O3 175(2) . . . . ?
S1 C5 C6 O3 -4(2) . . . . ?
C4 C5 C6 O4 -2(3) . . . . ?
S1 C5 C6 O4 178.7(13) . . . . ?
O6 C7 C8 C9 175(2) . . . . ?
O5 C7 C8 C9 -2(3) . . . . ?
O6 C7 C8 S2 -8(2) . . . . ?
O5 C7 C8 S2 174.8(13) . . . . ?
C7 C8 C9 C10 179(2) . . . . ?
S2 C8 C9 C10 2(2) . . . . ?
C8 C9 C10 C11 -5(3) . . . . ?
C9 C10 C11 C12 -177.6(18) . . . . ?
C9 C10 C11 S2 6(2) . . . . ?
C10 C11 C12 O8 -164.1(19) . . . . ?
S2 C11 C12 O8 12(2) . . . . ?
C10 C11 C12 O7 16(3) . . . . ?
S2 C11 C12 O7 -167.6(14) . . . . ?
O9 C13 C14 C15 -175(2) . . . . ?
O10 C13 C14 C15 9(3) . . . . ?
O9 C13 C14 S3 3(2) . . . . ?
O10 C13 C14 S3 -174.3(13) . . . . ?
C13 C14 C15 C16 174(2) . . . . ?
S3 C14 C15 C16 -3(3) . . . . ?
C14 C15 C16 C17 0(3) . . . . ?
C15 C16 C17 C18 -178(2) . . . . ?
C15 C16 C17 S3 3(3) . . . . ?
C16 C17 C18 O11 -169(2) . . . . ?
S3 C17 C18 O11 10(3) . . . . ?
C16 C17 C18 O12 20(3) . . . . ?
S3 C17 C18 O12 -161.4(13) . . . . ?
O13 C19 C20 C21 -7(3) . . . . ?
O14 C19 C20 C21 175(2) . . . . ?
O13 C19 C20 S4 172.5(15) . . . . ?
O14 C19 C20 S4 -6(3) . . . . ?
C19 C20 C21 C22 175(2) . . . . ?
S4 C20 C21 C22 -4(2) . . . . ?
C20 C21 C22 C23 3(3) . . . . ?
C21 C22 C23 C24 -178.9(19) . . . . ?
C21 C22 C23 S4 0(2) . . . . ?
C22 C23 C24 O16 168(2) . . . . ?
S4 C23 C24 O16 -11(2) . . . . ?
C22 C23 C24 O15 -5(3) . . . . ?
S4 C23 C24 O15 176.6(12) . . . . ?
O18 C25 C26 C27 -26(3) . . . . ?
O17 C25 C26 C27 158(2) . . . . ?
O18 C25 C26 S5 155.4(16) . . . . ?
O17 C25 C26 S5 -20(3) . . . . ?
C25 C26 C27 C28 178.7(19) . . . . ?
S5 C26 C27 C28 -3(2) . . . . ?
C26 C27 C28 C29 1(3) . . . . ?
C27 C28 C29 C30 -178.4(18) . . . . ?
C27 C28 C29 S5 1(2) . . . . ?
C28 C29 C30 O20 6(3) . . . . ?
S5 C29 C30 O20 -173.1(12) . . . . ?
C28 C29 C30 O43 -174.1(19) . . . . ?
S5 C29 C30 O43 7(2) . . . . ?
C28 C29 C30 Ce5 133(5) . . . 1_554 ?
S5 C29 C30 Ce5 -46(6) . . . 1_554 ?
O21 C31 C32 C33 13(3) . . . . ?
O22 C31 C32 C33 -174.8(18) . . . . ?
O21 C31 C32 S6 -171.5(15) . . . . ?
O22 C31 C32 S6 1(3) . . . . ?
C31 C32 C33 C34 175.1(18) . . . . ?
S6 C32 C33 C34 -1(2) . . . . ?
C32 C33 C34 C35 0(3) . . . . ?
C33 C34 C35 C36 179.4(17) . . . . ?
C33 C34 C35 S6 0(2) . . . . ?
C34 C35 C36 O24 -177.7(18) . . . . ?
S6 C35 C36 O24 2(2) . . . . ?
C34 C35 C36 O23 5(3) . . . . ?
S6 C35 C36 O23 -175.7(12) . . . . ?
C34 C35 C36 Ce6 -136(5) . . . 1_545 ?
S6 C35 C36 Ce6 43(7) . . . 1_545 ?
O26 C37 C38 C39 -1(3) . . . . ?
O25 C37 C38 C39 -180(2) . . . . ?
O26 C37 C38 S7 179.0(14) . . . . ?
O25 C37 C38 S7 0(2) . . . . ?
C37 C38 C39 C40 -177.2(19) . . . . ?
S7 C38 C39 C40 3(2) . . . . ?
C38 C39 C40 C41 -1(3) . . . . ?
C39 C40 C41 C42 177(2) . . . . ?
C39 C40 C41 S7 -1(3) . . . . ?
C40 C41 C42 O27 171(2) . . . . ?
S7 C41 C42 O27 -11(2) . . . . ?
C40 C41 C42 O28 -13(3) . . . . ?
S7 C41 C42 O28 165.5(13) . . . . ?
O29 C43 C44 C45 2(3) . . . . ?
Ce4 C43 C44 C45 136(6) . . . . ?
O30 C43 C44 S8 2(2) . . . . ?
O29 C43 C44 S8 -175.9(12) . . . . ?
Ce4 C43 C44 S8 -43(7) . . . . ?
C43 C44 C45 C46 -178.2(17) . . . . ?
S8 C44 C45 C46 0(2) . . . . ?
C44 C45 C46 C47 0(2) . . . . ?
C45 C46 C47 C48 175.4(18) . . . . ?
C45 C46 C47 S8 0(2) . . . . ?
C46 C47 C48 O31 157(2) . . . . ?
S8 C47 C48 O31 -28(3) . . . . ?
C46 C47 C48 O32 -24(3) . . . . ?
S8 C47 C48 O32 151.0(15) . . . . ?
O34 C49 C50 C51 7(2) . . . . ?
O33 C49 C50 C51 -175.8(17) . . . . ?
O34 C49 C50 S9 -175.3(12) . . . . ?
O33 C49 C50 S9 2(2) . . . . ?
C49 C50 C51 C52 178.9(16) . . . . ?
S9 C50 C51 C52 1(2) . . . . ?
C50 C51 C52 C53 -1(2) . . . . ?
C51 C52 C53 C54 -179.4(19) . . . . ?
C51 C52 C53 S9 0(2) . . . . ?
C52 C53 C54 O36 -4(3) . . . . ?
S9 C53 C54 O36 175.9(14) . . . . ?
C52 C53 C54 O35 -179.1(19) . . . . ?
S9 C53 C54 O35 1(3) . . . . ?
C52 C53 C54 Ce3 -126(5) . . . 1_566 ?
S9 C53 C54 Ce3 54(6) . . . 1_566 ?
O2 C1 O1 Ce2 20(3) . . . . ?
C2 C1 O1 Ce2 -156.7(12) . . . . ?
O1 C1 O2 Ce1 -49(3) . . . . ?
C2 C1 O2 Ce1 127.9(17) . . . . ?
O4 C6 O3 Ce1 12(2) . . . 2_665 ?
C5 C6 O3 Ce1 -165.6(13) . . . 2_665 ?
O6 C7 O5 Ce1 167(4) . . . . ?
C8 C7 O5 Ce1 -16(6) . . . . ?
Ce2 C7 O5 Ce1 161(5) . . . . ?
O6 C7 O5 Ce2 6.5(17) . . . . ?
C8 C7 O5 Ce2 -176.1(15) . . . . ?
O5 C7 O6 Ce2 -7(2) . . . . ?
C8 C7 O6 Ce2 175.2(14) . . . . ?
O7 C12 O8 Ce5 2(3) . . . 1_545 ?
C11 C12 O8 Ce5 -178.5(12) . . . 1_545 ?
O10 C13 O9 Ce1 -15(3) . . . . ?
C14 C13 O9 Ce1 168.4(12) . . . . ?
O9 C13 O10 Ce2 40(2) . . . . ?
C14 C13 O10 Ce2 -144.1(12) . . . . ?
O12 C18 O11 Ce1 9(3) . . . 2_654 ?
C17 C18 O11 Ce1 -160.7(12) . . . 2_654 ?
O11 C18 O12 Ce5 97(2) . . . 1_544 ?
C17 C18 O12 Ce5 -93(2) . . . 1_544 ?
O14 C19 O13 Ce2 -67(3) . . . . ?
C20 C19 O13 Ce2 115(2) . . . . ?
O13 C19 O14 Ce3 -20(3) . . . . ?
C20 C19 O14 Ce3 158.4(13) . . . . ?
O16 C24 O15 Ce5 -35(2) . . . . ?
C23 C24 O15 Ce5 137.9(13) . . . . ?
O15 C24 O16 Ce6 1(3) . . . . ?
C23 C24 O16 Ce6 -171.4(12) . . . . ?
O18 C25 O17 Ce2 14(3) . . . . ?
C26 C25 O17 Ce2 -170.8(13) . . . . ?
O43 C30 O20 Ce6 171(4) . . . 1_554 ?
C29 C30 O20 Ce6 -9(6) . . . 1_554 ?
O43 C30 O20 Ce5 -10.5(14) . . . 1_554 ?
C29 C30 O20 Ce5 169.5(13) . . . 1_554 ?
O22 C31 O21 Ce3 49(3) . . . . ?
C32 C31 O21 Ce3 -140.2(14) . . . . ?
O21 C31 O22 Ce4 -17(3) . . . . ?
C32 C31 O22 Ce4 171.6(11) . . . . ?
O24 C36 O23 Ce5 146(4) . . . 1_545 ?
C35 C36 O23 Ce5 -37(6) . . . 1_545 ?
Ce6 C36 O23 Ce5 135(5) 1_545 . . 1_545 ?
O24 C36 O23 Ce6 10.3(16) . . . 1_545 ?
C35 C36 O23 Ce6 -172.6(14) . . . 1_545 ?
O23 C36 O24 Ce6 -12.1(19) . . . 1_545 ?
C35 C36 O24 Ce6 170.7(12) . . . 1_545 ?
O26 C37 O25 Ce3 15(3) . . . . ?
C38 C37 O25 Ce3 -166.0(11) . . . . ?
O25 C37 O26 Ce4 -47(3) . . . . ?
C38 C37 O26 Ce4 134.8(14) . . . . ?
O28 C42 O27 Ce6 -13(3) . . . 1_554 ?
C41 C42 O27 Ce6 162.2(13) . . . 1_554 ?
O27 C42 O28 Ce4 -75(2) . . . 3_554 ?
C41 C42 O28 Ce4 109.1(18) . . . 3_554 ?
C44 C43 O29 Ce3 -3(6) . . . . ?
Ce4 C43 O29 Ce3 -174(5) . . . . ?
O30 C43 O29 Ce4 -6.6(15) . . . . ?
C44 C43 O29 Ce4 171.6(15) . . . . ?
O29 C43 O30 Ce4 7.6(18) . . . . ?
C44 C43 O30 Ce4 -170.5(13) . . . . ?
O32 C48 O31 Ce4 -1(4) . . . 3 ?
C47 C48 O31 Ce4 177.2(12) . . . 3 ?
O31 C48 O32 Ce6 -63(5) . . . . ?
C47 C48 O32 Ce6 118(4) . . . . ?
O34 C49 O33 Ce5 -16(2) . . . . ?
C50 C49 O33 Ce5 168.0(10) . . . . ?
O33 C49 O34 Ce6 42(2) . . . . ?
C50 C49 O34 Ce6 -141.6(12) . . . . ?
O36 C54 O35 Ce3 -8(2) . . . 1_566 ?
C53 C54 O35 Ce3 167.0(15) . . . 1_566 ?
O35 C54 O36 Ce4 -176(4) . . . 1_566 ?
C53 C54 O36 Ce4 10(6) . . . 1_566 ?
Ce3 C54 O36 Ce4 177(5) 1_566 . . 1_566 ?
O35 C54 O36 Ce3 6.7(19) . . . 1_566 ?
C53 C54 O36 Ce3 -167.8(17) . . . 1_566 ?
O20 C30 O43 Ce5 11.9(16) . . . 1_554 ?
C29 C30 O43 Ce5 -168.2(11) . . . 1_554 ?
C4 C5 S1 C2 2.4(17) . . . . ?
C6 C5 S1 C2 -178.3(16) . . . . ?
C3 C2 S1 C5 -0.8(18) . . . . ?
C1 C2 S1 C5 -178.4(16) . . . . ?
C10 C11 S2 C8 -4.1(17) . . . . ?
C12 C11 S2 C8 179.0(16) . . . . ?
C9 C8 S2 C11 1.3(17) . . . . ?
C7 C8 S2 C11 -176.2(16) . . . . ?
C16 C17 S3 C14 -4.0(19) . . . . ?
C18 C17 S3 C14 177.0(16) . . . . ?
C15 C14 S3 C17 4.2(17) . . . . ?
C13 C14 S3 C17 -173.4(15) . . . . ?
C22 C23 S4 C20 -2.0(17) . . . . ?
C24 C23 S4 C20 177.0(15) . . . . ?
C21 C20 S4 C23 3.6(17) . . . . ?
C19 C20 S4 C23 -175.6(18) . . . . ?
C28 C29 S5 C26 -1.8(17) . . . . ?
C30 C29 S5 C26 177.3(14) . . . . ?
C27 C26 S5 C29 2.5(16) . . . . ?
C25 C26 S5 C29 -178.8(17) . . . . ?
C33 C32 S6 C35 0.6(16) . . . . ?
C31 C32 S6 C35 -175.3(16) . . . . ?
C34 C35 S6 C32 -0.3(15) . . . . ?
C36 C35 S6 C32 -179.8(14) . . . . ?
C40 C41 S7 C38 2.5(18) . . . . ?
C42 C41 S7 C38 -176.3(16) . . . . ?
C39 C38 S7 C41 -3.0(17) . . . . ?
C37 C38 S7 C41 177.0(16) . . . . ?
C45 C44 S8 C47 0.0(15) . . . . ?
C43 C44 S8 C47 178.4(15) . . . . ?
C46 C47 S8 C44 -0.1(15) . . . . ?
C48 C47 S8 C44 -175.6(16) . . . . ?
C51 C50 S9 C53 -1.1(15) . . . . ?
C49 C50 S9 C53 -178.7(13) . . . . ?
C52 C53 S9 C50 0.4(14) . . . . ?
C54 C53 S9 C50 -179.9(15) . . . . ?
C58 N1 C55 O37 159(5) . . . . ?
C56 N1 C55 O37 36(7) . . . . ?
C55 N1 C56 C57 82(6) . . . . ?
C58 N1 C56 C57 -40(7) . . . . ?
C55 N1 C58 C59 -83(7) . . . . ?
C56 N1 C58 C59 39(7) . . . . ?
C56' N1' C55' O37 -68(7) . . . . ?
C58' N1' C55' O37 168(6) . . . . ?
C55' N1' C56' C57' 81(11) . . . . ?
C58' N1' C56' C57' -151(9) . . . . ?
C55' N1' C58' C59' -156(8) . . . . ?
C56' N1' C58' C59' 75(10) . . . . ?
N1' C58' C59' Ce2 -118(7) . . . 1_545 ?
Ce3 O38 C60 N2 -161.0(16) . . . . ?
C63 N2 C60 O38 -14(4) . . . . ?
C61 N2 C60 O38 176(2) . . . . ?
C60 N2 C61 C62 -98(4) . . . . ?
C63 N2 C61 C62 94(4) . . . . ?
C60 N2 C63 C64 100(3) . . . . ?
C61 N2 C63 C64 -92(4) . . . . ?
C68 N3 C65 O39 -173(4) . . . . ?
C66 N3 C65 O39 26(7) . . . . ?
C65 N3 C66 C67 -124(5) . . . . ?
C68 N3 C66 C67 78(7) . . . . ?
C65 N3 C68 C69 58(7) . . . . ?
C66 N3 C68 C69 -144(6) . . . . ?
C66' N3' C65' O39 -18(6) . . . . ?
C68' N3' C65' O39 171(3) . . . . ?
C65' N3' C66' C67' -79(5) . . . . ?
C68' N3' C66' C67' 91(5) . . . . ?
C65' N3' C68' C69' 94(5) . . . . ?
C66' N3' C68' C69' -76(5) . . . . ?
Ce6 O40 C70 N4 -167.2(15) . . . . ?
C71 N4 C70 O40 176(2) . . . . ?
C73 N4 C70 O40 -8(4) . . . . ?
C70 N4 C71 C72 -8(5) . . . . ?
C73 N4 C71 C72 176(3) . . . . ?
C70 N4 C73 C74 93(3) . . . . ?
C71 N4 C73 C74 -90(3) . . . . ?
C76 N5 C75 O41 -132(6) . . . . ?
C78 N5 C75 O41 21(9) . . . . ?
C78 N5 C76 C77 -56(10) . . . . ?
C75 N5 C76 C77 100(10) . . . . ?
C76 N5 C78 C79 -134(8) . . . . ?
C75 N5 C78 C79 69(11) . . . . ?
C76' N5' C75' O41 16(9) . . . . ?
C78' N5' C75' O41 -170(5) . . . . ?
C75' N5' C76' C77' 75(10) . . . . ?
C78' N5' C76' C77' -100(8) . . . . ?
C75' N5' C78' C79' -48(8) . . . . ?
C76' N5' C78' C79' 127(6) . . . . ?
N1 C55 O37 Ce1 -177(3) . . . . ?
N1' C55' O37 Ce1 -154(3) . . . . ?
N3 C65 O39 Ce4 143(3) . . . . ?
N3' C65' O39 Ce4 -179(3) . . . . ?
N5' C75' O41 Ce5 -158(4) . . . . ?
N5 C75 O41 Ce5 113(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C4 H4 O17 0.93 2.48 3.38(2) 163.6 2_665
C4 H4 S5 0.93 3.00 3.630(17) 126.6 2_665
C9 H9 O11 0.93 2.65 3.45(2) 144.6 2_655
C21 H21 S1 0.93 2.82 3.468(17) 127.6 .
C27 H27 S7 0.93 2.88 3.344(19) 112.5 .
C34 H34 O8 0.93 2.54 3.415(19) 155.8 .
C40 H40 S6 0.93 2.89 3.546(18) 128.7 3_554
C45 H45 S4 0.93 2.93 3.371(16) 110.4 .
C46 H46 S4 0.93 2.88 3.350(17) 113.0 .
C52 H52 O31 0.93 2.56 3.43(2) 156.5 3
O19 H19A O35 0.86(3) 2.33(12) 2.815(17) 115(11) 1_544
O19 H19B O6 0.86(3) 1.92(6) 2.732(17) 156(13) .
O42 H42A O30 0.86(3) 2.15(15) 2.815(17) 134(18) 3
O42 H42B O24 0.86(3) 2.47(15) 2.899(18) 112(13) 1_565
O44 H44A O11 0.85(3) 2.35(8) 3.104(18) 147(13) 2_655
O44 H44A O12 0.85(3) 2.55(8) 3.321(17) 152(14) 2_655
O44 H44B O15 0.85(3) 1.99(7) 2.797(16) 158(16) 2_664
C57' H57F S1 0.96 2.88 3.39(9) 114.9 1_545
C59' H59D O17 0.96 2.01 2.91(6) 156.0 1_545
C59' H59E O1 0.96 2.01 2.95(7) 164.5 1_545
C65 H65 O22 0.93 2.58 3.10(4) 115.5 .
C69 H69A S8 0.96 2.71 3.63(7) 162.0 1_545
C65' H65' O28 0.93 2.64 3.13(3) 113.5 3_545
C67' H67F S8 0.96 2.95 3.51(5) 118.8 3_544
C72 H72A S6 0.96 2.93 3.88(5) 170.5 .
C79 H79A S2 0.96 2.97 3.60(11) 124.7 1_565
C75' H75' O8 0.93 2.48 3.05(4) 119.5 1_565
C77' H77D S5 0.96 2.84 3.62(8) 139.0 1_566

_refine_diff_density_max         6.039
_refine_diff_density_min         -2.229
_refine_diff_density_rms         0.197

_vrf_PLAT971_NEW                 
;
PROBLEM: Check Calcd Residual Density  1.02A From     Ce5       5.96 eA-3  
RESPONSE: This may be due to Fourier ripples of heavy atom. Also inaccurate
absorption correction could be another factor that could have given rise
to spurious electron density near the heavy atom.
;
_vrf_PLAT097_NEW                 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       6.04 eA-3  
RESPONSE: 
This may be due to Fourier ripples of heavy atom. Also inaccurate
absorption correction could be another factor that could have given rise
to spurious electron density near the heavy atom.
;
_vrf_PLAT213_NEW                 
;
PROBLEM: Atom O4              has ADP max/min Ratio .....        4.7 prolat
RESPONSE: could be due to unresolved disorder of O4.
;
_vrf_PLAT220_NEW                 
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: 
The diethyl formamide moieties in the structure are loosely
attached to the metal and are having large thermal disorder. This has led
to pronounced enhancement of thermal displacement parameters for these
moieties as compared to the rest of the structure. 
;
# end Validation Reply Form

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

data_NEW
_database_code_depnum_ccdc_archive 'CCDC 1442756'
_audit_update_record             
;
2015-12-16 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C79 H79 N5 O44 S9 Sm6'
_chemical_formula_weight         2993.11

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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   50.641(3)
_cell_length_b                   11.3530(8)
_cell_length_c                   17.5277(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10077.1(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      28.6

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_F_000             5824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.718
_shelx_estimated_absorpt_T_min   0.605
_shelx_estimated_absorpt_T_max   0.707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            196488
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_min       -67
_diffrn_reflns_limit_h_max       66
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.838
_diffrn_reflns_theta_max         29.116
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             24866
_reflns_number_gt                23282
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.940
_reflns_Friedel_fraction_max     0.940
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0235P)²+12.4014P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.365(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         24866
_refine_ls_number_parameters     1463
_refine_ls_number_restraints     695
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0622
_refine_ls_wR_factor_gt          0.0611
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.184
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.50982(14) 0.5736(6) 0.4218(3) 0.0217(14) Uani 1 1 d . . . . .
C2 C 0.49840(13) 0.5329(6) 0.3490(4) 0.0283(15) Uani 1 1 d . . . . .
C3 C 0.47391(16) 0.5584(9) 0.3230(5) 0.057(3) Uani 1 1 d . . . . .
H3 H 0.4618 0.6037 0.3498 0.068 Uiso 1 1 calc R U . . .
C4 C 0.46882(16) 0.5084(9) 0.2504(4) 0.059(3) Uani 1 1 d . . . . .
H4 H 0.4528 0.5152 0.2246 0.070 Uiso 1 1 calc R U . . .
C5 C 0.48986(13) 0.4500(7) 0.2232(4) 0.0289(15) Uani 1 1 d . . . . .
C6 C 0.49197(14) 0.3873(6) 0.1492(4) 0.0242(15) Uani 1 1 d . . . . .
C7 C 0.54932(15) 0.8217(7) 0.4155(4) 0.0274(16) Uani 1 1 d . . . . .
C8 C 0.54541(13) 0.9051(7) 0.3509(4) 0.0311(16) Uani 1 1 d . . . . .
C9 C 0.52531(16) 0.9812(8) 0.3384(5) 0.053(2) Uani 1 1 d . . . . .
H9 H 0.5111 0.9909 0.3714 0.064 Uiso 1 1 calc R U . . .
C10 C 0.52835(16) 1.0444(9) 0.2691(5) 0.055(3) Uani 1 1 d . . . . .
H10 H 0.5164 1.1010 0.2521 0.066 Uiso 1 1 calc R U . . .
C11 C 0.55012(14) 1.0141(7) 0.2307(4) 0.0292(17) Uani 1 1 d . . . . .
C12 C 0.55838(14) 1.0592(6) 0.1554(3) 0.0214(14) Uani 1 1 d . . . . .
C13 C 0.54672(15) 0.8567(6) 0.6403(4) 0.0235(15) Uani 1 1 d . . . . .
C14 C 0.55611(13) 0.9125(7) 0.7117(4) 0.0282(15) Uani 1 1 d . . . . .
C15 C 0.57947(16) 0.8987(9) 0.7467(5) 0.051(2) Uani 1 1 d . U . . .
H15 H 0.5935 0.8573 0.7254 0.062 Uiso 1 1 calc R U . . .
C16 C 0.58061(16) 0.9530(9) 0.8187(5) 0.061(3) Uani 1 1 d . . . . .
H16 H 0.5953 0.9499 0.8505 0.073 Uiso 1 1 calc R U . . .
C17 C 0.55825(14) 1.0098(7) 0.8365(4) 0.0283(16) Uani 1 1 d . . . . .
C18 C 0.55167(15) 1.0677(7) 0.9108(4) 0.0276(17) Uani 1 1 d . . . . .
C19 C 0.60977(14) 0.5307(7) 0.4055(4) 0.0216(16) Uani 1 1 d . . . . .
C20 C 0.60469(12) 0.4688(7) 0.3321(4) 0.0252(16) Uani 1 1 d . . . . .
C21 C 0.58258(13) 0.4099(7) 0.3118(4) 0.0348(17) Uani 1 1 d . . . . .
H21 H 0.5675 0.4072 0.3420 0.042 Uiso 1 1 calc R U . . .
C22 C 0.58458(14) 0.3530(7) 0.2407(4) 0.0369(18) Uani 1 1 d . . . . .
H22 H 0.5712 0.3080 0.2189 0.044 Uiso 1 1 calc R U . . .
C23 C 0.60868(12) 0.3724(6) 0.2079(4) 0.0238(15) Uani 1 1 d . . . . .
C24 C 0.61928(15) 0.3233(6) 0.1359(3) 0.0214(15) Uani 1 1 d . . . . .
C25 C 0.60666(15) 0.5178(7) 0.6484(4) 0.0230(17) Uani 1 1 d . . . . .
C26 C 0.61444(13) 0.4711(6) 0.7241(4) 0.0236(14) Uani 1 1 d . . . . .
C27 C 0.63749(14) 0.4955(7) 0.7598(4) 0.0385(19) Uani 1 1 d . . . . .
H27 H 0.6500 0.5471 0.7403 0.046 Uiso 1 1 calc R U . . .
C28 C 0.64070(14) 0.4351(7) 0.8297(4) 0.0360(17) Uani 1 1 d . . . . .
H28 H 0.6555 0.4427 0.8608 0.043 Uiso 1 1 calc R U . . .
C29 C 0.61988(12) 0.3650(6) 0.8463(3) 0.0214(14) Uani 1 1 d . U . . .
C30 C 0.61717(13) 0.2864(5) 0.9125(3) 0.0144(12) Uani 1 1 d . . . . .
C31 C 0.67244(14) 0.8663(6) 0.4128(4) 0.0225(14) Uani 1 1 d . . . . .
C32 C 0.66225(13) 0.9184(6) 0.3405(3) 0.0230(13) Uani 1 1 d . . . . .
C33 C 0.63815(14) 0.8956(7) 0.3076(4) 0.0380(18) Uani 1 1 d . . . . .
H33 H 0.6252 0.8478 0.3292 0.046 Uiso 1 1 calc R U . . .
C34 C 0.63540(14) 0.9543(7) 0.2362(4) 0.0359(17) Uani 1 1 d . . . . .
H34 H 0.6203 0.9503 0.2061 0.043 Uiso 1 1 calc R U . . .
C35 C 0.65713(13) 1.0164(6) 0.2172(4) 0.0239(14) Uani 1 1 d . . . . .
C36 C 0.66185(15) 1.0848(7) 0.1470(4) 0.0258(16) Uani 1 1 d . . . . .
C37 C 0.71263(14) 0.5790(5) 0.6331(3) 0.0199(14) Uani 1 1 d . . . . .
C38 C 0.72292(13) 0.5310(6) 0.7051(4) 0.0258(15) Uani 1 1 d . . . . .
C39 C 0.74762(15) 0.5407(8) 0.7345(4) 0.043(2) Uani 1 1 d . . . . .
H39 H 0.7614 0.5796 0.7102 0.052 Uiso 1 1 calc R U . . .
C40 C 0.74993(14) 0.4848(8) 0.8060(4) 0.044(2) Uani 1 1 d . . . . .
H40 H 0.7657 0.4808 0.8333 0.053 Uiso 1 1 calc R U . . .
C41 C 0.72697(13) 0.4378(7) 0.8308(4) 0.0279(16) Uani 1 1 d . . . . .
C42 C 0.72168(15) 0.3843(6) 0.9059(4) 0.0210(15) Uani 1 1 d . . . . .
C43 C 0.71438(14) 0.6217(5) 0.4109(3) 0.0199(14) Uani 1 1 d . . . . .
C44 C 0.71136(13) 0.5418(6) 0.3451(3) 0.0215(13) Uani 1 1 d . . . . .
C45 C 0.69006(13) 0.4726(6) 0.3286(4) 0.0306(15) Uani 1 1 d . . . . .
H45 H 0.6752 0.4670 0.3594 0.037 Uiso 1 1 calc R U . . .
C46 C 0.69325(14) 0.4107(7) 0.2598(4) 0.0348(16) Uani 1 1 d . . . . .
H46 H 0.6805 0.3607 0.2397 0.042 Uiso 1 1 calc R U . . .
C47 C 0.71684(13) 0.4315(6) 0.2257(3) 0.0223(14) Uani 1 1 d . . . . .
C48 C 0.72519(14) 0.3846(7) 0.1497(4) 0.0210(15) Uani 1 1 d . . . . .
C49 C 0.65892(14) 0.0417(6) -0.0906(4) 0.0213(14) Uani 1 1 d . . . . .
C50 C 0.66887(13) -0.0062(6) -0.1647(3) 0.0236(14) Uani 1 1 d . . . . .
C51 C 0.69291(15) 0.0140(7) -0.1966(4) 0.0399(19) Uani 1 1 d . . . . .
H51 H 0.7059 0.0607 -0.1744 0.048 Uiso 1 1 calc R U . . .
C52 C 0.69598(13) -0.0441(7) -0.2673(4) 0.0379(18) Uani 1 1 d . . . . .
H52 H 0.7112 -0.0399 -0.2969 0.046 Uiso 1 1 calc R U . . .
C53 C 0.67407(13) -0.1071(6) -0.2870(3) 0.0226(13) Uani 1 1 d . . . . .
C54 C 0.66990(14) -0.1792(6) -0.3559(4) 0.0248(15) Uani 1 1 d . . . . .
O1 O 0.53325(9) 0.5443(4) 0.4377(3) 0.0287(11) Uani 1 1 d . . . . .
O2 O 0.49499(9) 0.6327(4) 0.4631(3) 0.0275(10) Uani 1 1 d . . . . .
O3 O 0.51225(10) 0.3313(4) 0.1362(3) 0.0330(11) Uani 1 1 d . . . . .
O4 O 0.47258(9) 0.3972(5) 0.1044(2) 0.0314(11) Uani 1 1 d . . . . .
O5 O 0.53135(9) 0.8087(4) 0.4633(2) 0.0295(10) Uani 1 1 d . . . . .
O6 O 0.57047(10) 0.7667(5) 0.4190(3) 0.0349(12) Uani 1 1 d . . . . .
O7 O 0.54191(11) 1.1155(5) 0.1188(3) 0.0380(14) Uani 1 1 d . . . . .
O8 O 0.58134(9) 1.0357(5) 0.1335(2) 0.0327(11) Uani 1 1 d . . . . .
O9 O 0.52302(9) 0.8687(4) 0.6236(3) 0.0327(11) Uani 1 1 d . . . . .
O10 O 0.56412(9) 0.8013(4) 0.6034(3) 0.0285(11) Uani 1 1 d . . . . .
O11 O 0.53168(10) 1.1325(5) 0.9138(3) 0.0326(12) Uani 1 1 d . . . . .
O12 O 0.56664(9) 1.0429(4) 0.9651(2) 0.0313(11) Uani 1 1 d . . . . .
O13 O 0.59183(9) 0.5223(4) 0.4547(2) 0.0263(10) Uani 1 1 d . . . . .
O14 O 0.63149(9) 0.5805(4) 0.4141(3) 0.0287(11) Uani 1 1 d . . . . .
O15 O 0.60283(9) 0.2661(4) 0.0950(2) 0.0268(10) Uani 1 1 d . . . . .
O16 O 0.64318(9) 0.3335(4) 0.1217(2) 0.0262(10) Uani 1 1 d . . . . .
O17 O 0.58293(9) 0.5280(5) 0.6308(2) 0.0312(11) Uani 1 1 d . . . . .
O18 O 0.62556(9) 0.5457(5) 0.6069(3) 0.0325(12) Uani 1 1 d . . . . .
O19 O 0.60941(7) 0.7449(3) 0.5270(3) 0.0227(7) Uani 1 1 d D . . . .
O20 O 0.63634(9) 0.2705(4) 0.9567(2) 0.0234(9) Uani 1 1 d . . . . .
O21 O 0.65616(9) 0.8120(4) 0.4531(3) 0.0258(10) Uani 1 1 d . . . . .
O22 O 0.69624(9) 0.8849(4) 0.4277(2) 0.0267(10) Uani 1 1 d . . . . .
O23 O 0.64435(9) 1.0847(4) 0.0955(2) 0.0303(10) Uani 1 1 d . . . . .
O24 O 0.68289(10) 1.1412(5) 0.1396(3) 0.0351(12) Uani 1 1 d . . . . .
O25 O 0.68851(9) 0.5638(4) 0.6186(2) 0.0263(10) Uani 1 1 d . . . . .
O26 O 0.72878(9) 0.6352(4) 0.5921(3) 0.0267(10) Uani 1 1 d . . . . .
O27 O 0.70062(9) 0.3311(5) 0.9164(3) 0.0298(11) Uani 1 1 d . . . . .
O28 O 0.73959(9) 0.3975(4) 0.9549(2) 0.0247(9) Uani 1 1 d . . . . .
O29 O 0.69528(9) 0.6341(4) 0.4560(2) 0.0232(9) Uani 1 1 d . . . . .
O30 O 0.73588(9) 0.6752(4) 0.4188(3) 0.0270(10) Uani 1 1 d . . . . .
O31 O 0.74867(9) 0.3744(5) 0.1352(3) 0.0342(12) Uani 1 1 d . . . . .
O32 O 0.70631(10) 0.3640(5) 0.1054(3) 0.0362(13) Uani 1 1 d . . . . .
O33 O 0.63543(9) 0.0204(4) -0.0736(3) 0.0295(10) Uani 1 1 d . . . . .
O34 O 0.67542(10) 0.0966(4) -0.0513(3) 0.0297(11) Uani 1 1 d . . . . .
O35 O 0.64815(9) -0.2295(5) -0.3643(3) 0.0331(12) Uani 1 1 d . . . . .
O36 O 0.68805(9) -0.1879(4) -0.4038(2) 0.0273(10) Uani 1 1 d . . . . .
O42 O 0.72210(9) 0.1634(5) 0.0248(4) 0.0503(13) Uani 1 1 d D . . . .
O43 O 0.59536(9) 0.2354(4) 0.9226(3) 0.0271(10) Uani 1 1 d . . . . .
O44 O 0.44661(8) 0.6860(4) 0.5235(4) 0.0333(9) Uani 1 1 d D . . . .
S1 S 0.51568(3) 0.45045(17) 0.28513(9) 0.0328(4) Uani 1 1 d . . . . .
S2 S 0.56820(4) 0.91082(19) 0.27918(10) 0.0389(5) Uani 1 1 d . . . . .
S3 S 0.53567(4) 0.9978(2) 0.76596(10) 0.0422(5) Uani 1 1 d . . . . .
S4 S 0.62841(3) 0.45927(16) 0.26319(9) 0.0296(4) Uani 1 1 d . . . . .
S5 S 0.59585(3) 0.37457(16) 0.77758(9) 0.0300(4) Uani 1 1 d . . . . .
S6 S 0.68129(3) 1.00787(14) 0.28514(9) 0.0261(3) Uani 1 1 d . . . . .
S7 S 0.70246(3) 0.45482(17) 0.76513(9) 0.0313(4) Uani 1 1 d . . . . .
S8 S 0.73564(3) 0.52752(16) 0.27782(9) 0.0301(4) Uani 1 1 d . . . . .
S9 S 0.64963(3) -0.09388(15) -0.22038(9) 0.0279(3) Uani 1 1 d . . . . .
Sm1 Sm 0.48878(2) 0.80639(2) 0.53242(2) 0.01583(6) Uani 1 1 d . . . . .
Sm2 Sm 0.56289(2) 0.63535(2) 0.52552(2) 0.01433(5) Uani 1 1 d . . . . .
Sm3 Sm 0.65578(2) 0.63578(2) 0.52706(2) 0.01536(5) Uani 1 1 d . . . . .
Sm4 Sm 0.72684(2) 0.81470(2) 0.52368(2) 0.01704(6) Uani 1 1 d . . . . .
Sm5 Sm 0.60602(2) 0.08937(2) 0.02228(2) 0.01604(6) Uani 1 1 d . . . . .
Sm6 Sm 0.67665(2) 0.26712(2) 0.02754(2) 0.01653(5) Uani 1 1 d . . . . .
N1 N 0.5113(5) 1.193(2) 0.5596(12) 0.071(6) Uani 0.407(16) 1 d D U P A 1
C55 C 0.4976(5) 1.0878(17) 0.5685(16) 0.047(5) Uani 0.407(16) 1 d D U P A 1
H55 H 0.4898 1.0710 0.6152 0.057 Uiso 0.407(16) 1 calc R U P A 1
C56 C 0.5218(7) 1.223(4) 0.4870(19) 0.121(10) Uani 0.407(16) 1 d D U P A 1
H56A H 0.5191 1.3068 0.4788 0.145 Uiso 0.407(16) 1 calc R U P A 1
H56B H 0.5119 1.1814 0.4482 0.145 Uiso 0.407(16) 1 calc R U P A 1
C57 C 0.5506(6) 1.197(4) 0.476(2) 0.156(16) Uani 0.407(16) 1 d D U P A 1
H57A H 0.5558 1.2205 0.4255 0.187 Uiso 0.407(16) 1 calc R U P A 1
H57B H 0.5607 1.2399 0.5129 0.187 Uiso 0.407(16) 1 calc R U P A 1
H57C H 0.5536 1.1142 0.4822 0.187 Uiso 0.407(16) 1 calc R U P A 1
C58 C 0.5133(7) 1.262(3) 0.6345(19) 0.113(9) Uani 0.407(16) 1 d D U P A 1
H58A H 0.5015 1.2298 0.6728 0.136 Uiso 0.407(16) 1 calc R U P A 1
H58B H 0.5090 1.3446 0.6266 0.136 Uiso 0.407(16) 1 calc R U P A 1
C59 C 0.5434(7) 1.247(4) 0.659(3) 0.161(16) Uani 0.407(16) 1 d D U P A 1
H59A H 0.5465 1.2878 0.7059 0.193 Uiso 0.407(16) 1 calc R U P A 1
H59B H 0.5473 1.1645 0.6656 0.193 Uiso 0.407(16) 1 calc R U P A 1
H59C H 0.5547 1.2785 0.6198 0.193 Uiso 0.407(16) 1 calc R U P A 1
N1' N 0.5101(5) 1.2025(18) 0.5299(13) 0.114(6) Uani 0.593(16) 1 d D U P A 2
C55' C 0.5059(5) 1.0885(18) 0.5547(14) 0.088(7) Uani 0.593(16) 1 d D U P A 2
H55' H 0.5113 1.0678 0.6036 0.106 Uiso 0.593(16) 1 calc R U P A 2
C56' C 0.5110(6) 1.227(3) 0.4490(15) 0.140(9) Uani 0.593(16) 1 d D U P A 2
H56C H 0.5176 1.1573 0.4231 0.168 Uiso 0.593(16) 1 calc R U P A 2
H56D H 0.5238 1.2895 0.4405 0.168 Uiso 0.593(16) 1 calc R U P A 2
C57' C 0.4860(7) 1.262(3) 0.4130(18) 0.195(15) Uani 0.593(16) 1 d D U P A 2
H57D H 0.4888 1.2756 0.3596 0.235 Uiso 0.593(16) 1 calc R U P A 2
H57E H 0.4733 1.1995 0.4193 0.235 Uiso 0.593(16) 1 calc R U P A 2
H57F H 0.4795 1.3321 0.4367 0.235 Uiso 0.593(16) 1 calc R U P A 2
C58' C 0.5237(6) 1.282(2) 0.5834(17) 0.141(9) Uani 0.593(16) 1 d D U P A 2
H58C H 0.5192 1.2610 0.6354 0.169 Uiso 0.593(16) 1 calc R U P A 2
H58D H 0.5179 1.3627 0.5747 0.169 Uiso 0.593(16) 1 calc R U P A 2
C59' C 0.5537(5) 1.274(3) 0.572(2) 0.188(14) Uani 0.593(16) 1 d D U P A 2
H59D H 0.5623 1.3266 0.6072 0.226 Uiso 0.593(16) 1 calc R U P A 2
H59E H 0.5594 1.1950 0.5814 0.226 Uiso 0.593(16) 1 calc R U P A 2
H59F H 0.5580 1.2964 0.5208 0.226 Uiso 0.593(16) 1 calc R U P A 2
O38 O 0.65995(10) 0.4221(4) 0.5058(3) 0.0409(13) Uani 1 1 d . U . B 3
N2 N 0.65141(18) 0.2312(6) 0.5321(7) 0.081(2) Uani 1 1 d D U . B 3
C60 C 0.65626(17) 0.3434(6) 0.5515(5) 0.049(2) Uani 1 1 d D U . B 3
H60 H 0.6568 0.3621 0.6031 0.059 Uiso 1 1 calc R U . B 3
C61 C 0.6479(3) 0.1403(12) 0.5946(8) 0.115(5) Uani 1 1 d D U . B 3
H61A H 0.6579 0.0703 0.5815 0.138 Uiso 1 1 calc R U . B 3
H61B H 0.6550 0.1714 0.6419 0.138 Uiso 1 1 calc R U . B 3
C62 C 0.6201(4) 0.107(2) 0.6064(13) 0.205(10) Uani 1 1 d D U . B 3
H62A H 0.6189 0.0499 0.6464 0.245 Uiso 1 1 calc R U . B 3
H62B H 0.6101 0.1761 0.6205 0.245 Uiso 1 1 calc R U . B 3
H624 H 0.6130 0.0750 0.5601 0.245 Uiso 1 1 calc R U . B 3
C63 C 0.6540(3) 0.1930(11) 0.4525(7) 0.096(4) Uani 1 1 d D U . B 3
H63A H 0.6610 0.1136 0.4510 0.116 Uiso 1 1 calc R U . B 3
H63B H 0.6662 0.2444 0.4261 0.116 Uiso 1 1 calc R U . B 3
C64 C 0.6284(3) 0.1956(14) 0.4137(10) 0.136(6) Uani 1 1 d D U . B 3
H64A H 0.6306 0.1703 0.3618 0.163 Uiso 1 1 calc R U . B 3
H64B H 0.6163 0.1437 0.4393 0.163 Uiso 1 1 calc R U . B 3
H64C H 0.6215 0.2743 0.4144 0.163 Uiso 1 1 calc R U . B 3
N3 N 0.7269(5) 1.2152(17) 0.5214(11) 0.055(3) Uani 0.457(17) 1 d D U P C 4
C65 C 0.7184(6) 1.1032(15) 0.5016(12) 0.051(5) Uani 0.457(17) 1 d D U P C 4
H65 H 0.7118 1.0891 0.4529 0.061 Uiso 0.457(17) 1 calc R U P C 4
C66 C 0.7264(6) 1.252(3) 0.5999(12) 0.079(7) Uani 0.457(17) 1 d D U P C 4
H66A H 0.7171 1.1931 0.6299 0.095 Uiso 0.457(17) 1 calc R U P C 4
H66B H 0.7168 1.3253 0.6040 0.095 Uiso 0.457(17) 1 calc R U P C 4
C67 C 0.7544(7) 1.269(4) 0.633(2) 0.128(13) Uani 0.457(17) 1 d D U P C 4
H67A H 0.7531 1.2930 0.6852 0.153 Uiso 0.457(17) 1 calc R U P C 4
H67B H 0.7639 1.1957 0.6299 0.153 Uiso 0.457(17) 1 calc R U P C 4
H67C H 0.7635 1.3279 0.6041 0.153 Uiso 0.457(17) 1 calc R U P C 4
C68 C 0.7311(7) 1.306(2) 0.4613(14) 0.084(8) Uani 0.457(17) 1 d D U P C 4
H68A H 0.7466 1.3522 0.4740 0.101 Uiso 0.457(17) 1 calc R U P C 4
H68B H 0.7161 1.3586 0.4601 0.101 Uiso 0.457(17) 1 calc R U P C 4
C69 C 0.7348(8) 1.252(3) 0.3837(13) 0.129(12) Uani 0.457(17) 1 d D U P C 4
H69A H 0.7374 1.3137 0.3468 0.154 Uiso 0.457(17) 1 calc R U P C 4
H69B H 0.7499 1.2013 0.3843 0.154 Uiso 0.457(17) 1 calc R U P C 4
H69C H 0.7194 1.2077 0.3704 0.154 Uiso 0.457(17) 1 calc R U P C 4
N3' N 0.7197(4) 1.2175(13) 0.5259(10) 0.055(3) Uani 0.543(17) 1 d D U P C 5
C65' C 0.7248(5) 1.1031(12) 0.5038(9) 0.044(4) Uani 0.543(17) 1 d D U P C 5
H65' H 0.7322 1.0872 0.4563 0.053 Uiso 0.543(17) 1 calc R U P C 5
C66' C 0.7144(4) 1.2426(16) 0.6069(9) 0.061(4) Uani 0.543(17) 1 d D U P C 5
H66C H 0.7018 1.1860 0.6266 0.073 Uiso 0.543(17) 1 calc R U P C 5
H66D H 0.7068 1.3205 0.6117 0.073 Uiso 0.543(17) 1 calc R U P C 5
C67' C 0.7399(5) 1.236(3) 0.6537(12) 0.089(8) Uani 0.543(17) 1 d D U P C 5
H67D H 0.7361 1.2532 0.7063 0.107 Uiso 0.543(17) 1 calc R U P C 5
H67E H 0.7474 1.1590 0.6496 0.107 Uiso 0.543(17) 1 calc R U P C 5
H67F H 0.7523 1.2934 0.6347 0.107 Uiso 0.543(17) 1 calc R U P C 5
C68' C 0.7235(5) 1.3157(16) 0.4736(13) 0.072(5) Uani 0.543(17) 1 d D U P C 5
H68C H 0.7100 1.3746 0.4833 0.087 Uiso 0.543(17) 1 calc R U P C 5
H68D H 0.7211 1.2878 0.4217 0.087 Uiso 0.543(17) 1 calc R U P C 5
C69' C 0.7508(4) 1.373(2) 0.4806(16) 0.109(9) Uani 0.543(17) 1 d D U P C 5
H69D H 0.7522 1.4372 0.4449 0.131 Uiso 0.543(17) 1 calc R U P C 5
H69E H 0.7531 1.4029 0.5315 0.131 Uiso 0.543(17) 1 calc R U P C 5
H69F H 0.7643 1.3160 0.4698 0.131 Uiso 0.543(17) 1 calc R U P C 5
O40 O 0.66784(10) 0.4764(4) 0.0057(3) 0.0406(12) Uani 1 1 d . U . D 6
N4 N 0.66802(16) 0.6672(5) 0.0379(6) 0.066(2) Uani 1 1 d D U . D 6
C70 C 0.66857(17) 0.5543(7) 0.0539(5) 0.049(2) Uani 1 1 d D U . D 6
H70 H 0.6696 0.5322 0.1050 0.059 Uiso 1 1 calc R U . D 6
C71 C 0.6715(3) 0.7611(10) 0.0942(8) 0.096(4) Uani 1 1 d D U . D 6
H71A H 0.6845 0.8164 0.0746 0.116 Uiso 1 1 calc R U . D 6
H71B H 0.6549 0.8031 0.0992 0.116 Uiso 1 1 calc R U . D 6
C72 C 0.6798(4) 0.7242(16) 0.1690(9) 0.165(8) Uani 1 1 d D U . D 6
H72A H 0.6815 0.7919 0.2014 0.198 Uiso 1 1 calc R U . D 6
H72B H 0.6669 0.6714 0.1900 0.198 Uiso 1 1 calc R U . D 6
H72C H 0.6965 0.6847 0.1653 0.198 Uiso 1 1 calc R U . D 6
C73 C 0.6636(3) 0.7062(10) -0.0416(7) 0.081(3) Uani 1 1 d D U . D 6
H73A H 0.6558 0.7842 -0.0418 0.098 Uiso 1 1 calc R U . D 6
H73B H 0.6515 0.6526 -0.0668 0.098 Uiso 1 1 calc R U . D 6
C74 C 0.6891(3) 0.7084(16) -0.0831(10) 0.139(7) Uani 1 1 d D U . D 6
H74A H 0.6862 0.7337 -0.1347 0.166 Uiso 1 1 calc R U . D 6
H74B H 0.7010 0.7621 -0.0583 0.166 Uiso 1 1 calc R U . D 6
H74C H 0.6967 0.6309 -0.0833 0.166 Uiso 1 1 calc R U . D 6
N5 N 0.5907(8) -0.304(4) 0.030(2) 0.123(4) Uani 0.313(15) 1 d D U P E 7
C75 C 0.6045(7) -0.208(2) 0.067(2) 0.081(6) Uani 0.313(15) 1 d D U P E 7
H75 H 0.6113 -0.2135 0.1161 0.097 Uiso 0.313(15) 1 calc R U P E 7
C76 C 0.5790(11) -0.285(6) -0.044(2) 0.146(11) Uani 0.313(15) 1 d D U P E 7
H76A H 0.5900 -0.3235 -0.0824 0.175 Uiso 0.313(15) 1 calc R U P E 7
H76B H 0.5791 -0.2015 -0.0553 0.175 Uiso 0.313(15) 1 calc R U P E 7
C77 C 0.5510(10) -0.331(6) -0.053(4) 0.178(19) Uani 0.313(15) 1 d D U P E 7
H77A H 0.5448 -0.3149 -0.1034 0.213 Uiso 0.313(15) 1 calc R U P E 7
H77B H 0.5507 -0.4140 -0.0436 0.213 Uiso 0.313(15) 1 calc R U P E 7
H77C H 0.5398 -0.2918 -0.0164 0.213 Uiso 0.313(15) 1 calc R U P E 7
C78 C 0.5658(9) -0.344(6) 0.071(3) 0.163(11) Uani 0.313(15) 1 d D U P E 7
H78A H 0.5614 -0.4252 0.0596 0.196 Uiso 0.313(15) 1 calc R U P E 7
H78B H 0.5508 -0.2938 0.0595 0.196 Uiso 0.313(15) 1 calc R U P E 7
C79 C 0.5750(13) -0.329(7) 0.153(2) 0.173(18) Uani 0.313(15) 1 d D U P E 7
H79A H 0.5611 -0.3513 0.1874 0.208 Uiso 0.313(15) 1 calc R U P E 7
H79B H 0.5902 -0.3781 0.1621 0.208 Uiso 0.313(15) 1 calc R U P E 7
H79C H 0.5797 -0.2481 0.1620 0.208 Uiso 0.313(15) 1 calc R U P E 7
N5' N 0.5858(4) -0.3016(18) 0.0381(12) 0.123(4) Uani 0.687(15) 1 d D U P E 8
C75' C 0.5932(4) -0.1922(15) 0.0600(12) 0.098(6) Uani 0.687(15) 1 d D U P E 8
H75' H 0.5864 -0.1684 0.1068 0.117 Uiso 0.687(15) 1 calc R U P E 8
C76' C 0.5975(6) -0.367(3) -0.0266(14) 0.167(9) Uani 0.687(15) 1 d D U P E 8
H76C H 0.6152 -0.3377 -0.0352 0.200 Uiso 0.687(15) 1 calc R U P E 8
H76D H 0.5989 -0.4494 -0.0123 0.200 Uiso 0.687(15) 1 calc R U P E 8
C77' C 0.5827(7) -0.360(3) -0.0987(15) 0.186(13) Uani 0.687(15) 1 d D U P E 8
H77D H 0.5917 -0.4043 -0.1372 0.223 Uiso 0.687(15) 1 calc R U P E 8
H77E H 0.5653 -0.3906 -0.0914 0.223 Uiso 0.687(15) 1 calc R U P E 8
H77F H 0.5815 -0.2787 -0.1144 0.223 Uiso 0.687(15) 1 calc R U P E 8
C78' C 0.5849(6) -0.401(2) 0.0945(17) 0.164(9) Uani 0.687(15) 1 d D U P E 8
H78C H 0.5979 -0.3913 0.1347 0.196 Uiso 0.687(15) 1 calc R U P E 8
H78D H 0.5875 -0.4769 0.0699 0.196 Uiso 0.687(15) 1 calc R U P E 8
C79' C 0.5569(6) -0.387(3) 0.1242(19) 0.213(14) Uani 0.687(15) 1 d D U P E 8
H79D H 0.5533 -0.4461 0.1619 0.256 Uiso 0.687(15) 1 calc R U P E 8
H79E H 0.5549 -0.3102 0.1468 0.256 Uiso 0.687(15) 1 calc R U P E 8
H79F H 0.5446 -0.3948 0.0827 0.256 Uiso 0.687(15) 1 calc R U P E 8
O37 O 0.49566(10) 1.0170(4) 0.5167(4) 0.0474(13) Uani 1 1 d . U . . .
O39 O 0.71953(11) 1.0231(4) 0.5478(3) 0.0472(14) Uani 1 1 d D U . . .
O41 O 0.60655(11) -0.1234(4) 0.0307(6) 0.0619(16) Uani 1 1 d D U . . .
H19A H 0.6118(16) 0.776(6) 0.570(2) 0.035(14) Uiso 1 1 d D . . . .
H19B H 0.6089(15) 0.795(5) 0.492(3) 0.035(14) Uiso 1 1 d D . . . .
H42B H 0.7286(6) 0.141(8) 0.067(2) 0.07(2) Uiso 1 1 d D . . . .
H44A H 0.4378(14) 0.673(7) 0.483(3) 0.047(18) Uiso 1 1 d D . . . .
H44B H 0.4361(12) 0.708(7) 0.558(3) 0.047(18) Uiso 1 1 d D . . . .
H42A H 0.7290(11) 0.124(5) -0.012(3) 0.07(2) Uiso 1 1 d 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
C1 O2 1.241(8) . ?
C1 O1 1.263(8) . ?
C1 C2 1.475(8) . ?
C2 C3 1.352(10) . ?
C2 S1 1.701(7) . ?
C3 C4 1.417(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.342(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.484(9) . ?
C5 S1 1.699(6) . ?
C6 O3 1.229(8) . ?
C6 O4 1.262(8) . ?
C7 O6 1.241(9) . ?
C7 O5 1.246(8) . ?
C7 C8 1.489(9) . ?
C7 Sm2 2.944(7) . ?
C8 C9 1.353(10) . ?
C8 S2 1.708(7) . ?
C9 C10 1.419(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.336(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.476(9) . ?
C11 S2 1.713(7) . ?
C12 O7 1.231(8) . ?
C12 O8 1.254(8) . ?
C13 O9 1.243(9) . ?
C13 O10 1.261(8) . ?
C13 C14 1.481(9) . ?
C14 C15 1.342(10) . ?
C14 S3 1.707(7) . ?
C15 C16 1.406(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.340(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.497(9) . ?
C17 S3 1.689(7) . ?
C18 O12 1.248(9) . ?
C18 O11 1.253(9) . ?
C19 O14 1.246(9) . ?
C19 O13 1.257(8) . ?
C19 C20 1.488(10) . ?
C20 C21 1.352(9) . ?
C20 S4 1.707(7) . ?
C21 C22 1.407(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.367(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.480(8) . ?
C23 S4 1.706(6) . ?
C24 O16 1.241(8) . ?
C24 O15 1.277(8) . ?
C25 O17 1.246(8) . ?
C25 O18 1.244(8) . ?
C25 C26 1.481(9) . ?
C26 C27 1.354(10) . ?
C26 S5 1.722(7) . ?
C27 C28 1.413(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.352(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.471(8) . ?
C29 S5 1.715(6) . ?
C30 O20 1.255(7) . ?
C30 O43 1.259(8) . ?
C30 Sm5 3.004(6) 1_556 ?
C31 O22 1.251(8) . ?
C31 O21 1.249(8) . ?
C31 C32 1.490(8) . ?
C32 C33 1.374(9) . ?
C32 S6 1.704(6) . ?
C33 C34 1.425(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.349(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.474(9) . ?
C35 S6 1.710(6) . ?
C36 O24 1.250(9) . ?
C36 O23 1.265(8) . ?
C36 Sm6 3.039(7) 1_565 ?
C37 O25 1.260(8) . ?
C37 O26 1.262(8) . ?
C37 C38 1.470(8) . ?
C38 C39 1.357(10) . ?
C38 S7 1.711(6) . ?
C39 C40 1.410(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.351(10) . ?
C40 H40 0.9300 . ?
C41 C42 1.475(9) . ?
C41 S7 1.704(7) . ?
C42 O27 1.239(8) . ?
C42 O28 1.258(8) . ?
C43 O30 1.255(8) . ?
C43 O29 1.258(8) . ?
C43 C44 1.474(8) . ?
C43 Sm4 3.018(6) . ?
C44 C45 1.366(9) . ?
C44 S8 1.712(6) . ?
C45 C46 1.406(9) . ?
C45 H45 0.9300 . ?
C46 C47 1.357(9) . ?
C46 H46 0.9300 . ?
C47 C48 1.496(9) . ?
C47 S8 1.712(6) . ?
C48 O31 1.222(8) . ?
C48 O32 1.253(8) . ?
C49 O33 1.250(8) . ?
C49 O34 1.250(8) . ?
C49 C50 1.496(8) . ?
C50 C51 1.359(9) . ?
C50 S9 1.700(6) . ?
C51 C52 1.412(9) . ?
C51 H51 0.9300 . ?
C52 C53 1.365(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.473(9) . ?
C53 S9 1.709(6) . ?
C54 O36 1.249(8) . ?
C54 O35 1.249(9) . ?
C54 Sm3 3.022(7) 1_544 ?
O1 Sm2 2.385(4) . ?
O2 Sm1 2.338(4) . ?
O3 Sm1 2.399(4) 2_664 ?
O4 Sm2 2.297(4) 2_664 ?
O5 Sm1 2.473(4) . ?
O5 Sm2 2.759(5) . ?
O6 Sm2 2.421(5) . ?
O7 Sm1 2.344(5) 2_674 ?
O8 Sm5 2.394(4) 1_565 ?
O9 Sm1 2.462(4) . ?
O10 Sm2 2.328(4) . ?
O11 Sm1 2.425(5) 2_675 ?
O12 Sm5 2.294(4) 1_566 ?
O13 Sm2 2.310(4) . ?
O14 Sm3 2.414(4) . ?
O15 Sm5 2.382(4) . ?
O16 Sm6 2.483(4) . ?
O17 Sm2 2.434(4) . ?
O18 Sm3 2.312(4) . ?
O19 Sm3 2.655(4) . ?
O19 Sm2 2.664(4) . ?
O19 H19A 0.84(3) . ?
O19 H19B 0.83(3) . ?
O20 Sm6 2.389(4) 1_556 ?
O20 Sm5 2.812(4) 1_556 ?
O21 Sm3 2.384(4) . ?
O22 Sm4 2.422(4) . ?
O23 Sm5 2.328(4) 1_565 ?
O23 Sm6 2.896(5) 1_565 ?
O24 Sm6 2.450(5) 1_565 ?
O25 Sm3 2.448(4) . ?
O26 Sm4 2.366(4) . ?
O27 Sm6 2.408(4) 1_556 ?
O28 Sm4 2.286(4) 3_645 ?
O29 Sm3 2.356(4) . ?
O29 Sm4 2.857(4) . ?
O30 Sm4 2.470(4) . ?
O31 Sm4 2.412(4) 3_644 ?
O32 Sm6 2.309(5) . ?
O33 Sm5 2.378(4) . ?
O34 Sm6 2.379(4) . ?
O35 Sm3 2.473(5) 1_544 ?
O36 Sm4 2.339(4) 1_544 ?
O36 Sm3 2.854(5) 1_544 ?
O42 Sm6 2.585(4) . ?
O42 H42B 0.84(3) . ?
O42 H42A 0.86(3) . ?
O43 Sm5 2.468(4) 1_556 ?
O44 Sm1 2.540(4) . ?
O44 H44A 0.85(3) . ?
O44 H44B 0.85(3) . ?
Sm1 O7 2.344(5) 2_675 ?
Sm1 O3 2.399(4) 2_665 ?
Sm1 O11 2.425(5) 2_674 ?
Sm1 O37 2.432(4) . ?
Sm2 O4 2.297(4) 2_665 ?
Sm3 O38 2.463(5) . ?
Sm3 O35 2.473(5) 1_566 ?
Sm3 O36 2.854(5) 1_566 ?
Sm3 C54 3.022(7) 1_566 ?
Sm4 O28 2.286(4) 3_654 ?
Sm4 O36 2.340(4) 1_566 ?
Sm4 O31 2.412(4) 3_655 ?
Sm4 O39 2.432(5) . ?
Sm5 O12 2.294(4) 1_544 ?
Sm5 O23 2.328(4) 1_545 ?
Sm5 O8 2.394(4) 1_545 ?
Sm5 O41 2.421(4) . ?
Sm5 O43 2.468(4) 1_554 ?
Sm5 O20 2.812(4) 1_554 ?
Sm5 C30 3.004(6) 1_554 ?
Sm6 O20 2.389(4) 1_554 ?
Sm6 O27 2.408(4) 1_554 ?
Sm6 O40 2.447(5) . ?
Sm6 O24 2.450(5) 1_545 ?
Sm6 O23 2.896(5) 1_545 ?
Sm6 C36 3.039(7) 1_545 ?
N1 C55 1.39(2) . ?
N1 C56 1.42(2) . ?
N1 C58 1.53(2) . ?
C55 O37 1.22(2) . ?
C55 H55 0.9300 . ?
C56 C57 1.50(3) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C59 1.60(3) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
N1' C55' 1.382(19) . ?
N1' C56' 1.45(2) . ?
N1' C58' 1.47(2) . ?
C55' O37 1.17(2) . ?
C55' H55' 0.9300 . ?
C56' C57' 1.47(2) . ?
C56' H56C 0.9700 . ?
C56' H56D 0.9700 . ?
C57' H57D 0.9600 . ?
C57' H57E 0.9600 . ?
C57' H57F 0.9600 . ?
C58' C59' 1.53(2) . ?
C58' H58C 0.9700 . ?
C58' H58D 0.9700 . ?
C59' H59D 0.9600 . ?
C59' H59E 0.9600 . ?
C59' H59F 0.9600 . ?
O38 C60 1.215(9) . ?
N2 C60 1.341(10) . ?
N2 C63 1.467(14) . ?
N2 C61 1.515(13) . ?
C60 H60 0.9300 . ?
C61 C62 1.475(18) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H624 0.9600 . ?
C63 C64 1.462(16) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
N3 C65 1.39(2) . ?
N3 C66 1.44(2) . ?
N3 C68 1.489(19) . ?
C65 O39 1.219(17) . ?
C65 H65 0.9300 . ?
C66 C67 1.54(2) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 C69 1.50(2) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
N3' C65' 1.381(18) . ?
N3' C68' 1.457(17) . ?
N3' C66' 1.471(18) . ?
C65' O39 1.221(14) . ?
C65' H65' 0.9300 . ?
C66' C67' 1.53(2) . ?
C66' H66C 0.9700 . ?
C66' H66D 0.9700 . ?
C67' H67D 0.9600 . ?
C67' H67E 0.9600 . ?
C67' H67F 0.9600 . ?
C68' C69' 1.54(2) . ?
C68' H68C 0.9700 . ?
C68' H68D 0.9700 . ?
C69' H69D 0.9600 . ?
C69' H69E 0.9600 . ?
C69' H69F 0.9600 . ?
O40 C70 1.224(8) . ?
N4 C70 1.313(9) . ?
N4 C71 1.463(12) . ?
N4 C73 1.478(13) . ?
C70 H70 0.9300 . ?
C71 C72 1.439(16) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 C74 1.482(16) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
N5 C75 1.45(2) . ?
N5 C76 1.45(3) . ?
N5 C78 1.52(3) . ?
C75 O41 1.15(2) . ?
C75 H75 0.9300 . ?
C76 C77 1.52(3) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 C79 1.52(3) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
N5' C75' 1.353(19) . ?
N5' C76' 1.48(2) . ?
N5' C78' 1.50(2) . ?
C75' O41 1.154(15) . ?
C75' H75' 0.9300 . ?
C76' C77' 1.47(2) . ?
C76' H76C 0.9700 . ?
C76' H76D 0.9700 . ?
C77' H77D 0.9600 . ?
C77' H77E 0.9600 . ?
C77' H77F 0.9600 . ?
C78' C79' 1.52(2) . ?
C78' H78C 0.9700 . ?
C78' H78D 0.9700 . ?
C79' H79D 0.9600 . ?
C79' H79E 0.9600 . ?
C79' H79F 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 C1 O1 125.5(6) . . ?
O2 C1 C2 115.9(6) . . ?
O1 C1 C2 118.5(6) . . ?
C3 C2 C1 125.8(6) . . ?
C3 C2 S1 111.6(5) . . ?
C1 C2 S1 122.6(5) . . ?
C2 C3 C4 112.6(7) . . ?
C2 C3 H3 123.7 . . ?
C4 C3 H3 123.7 . . ?
C5 C4 C3 111.8(7) . . ?
C5 C4 H4 124.1 . . ?
C3 C4 H4 124.1 . . ?
C4 C5 C6 127.1(6) . . ?
C4 C5 S1 112.5(5) . . ?
C6 C5 S1 120.3(5) . . ?
O3 C6 O4 125.5(6) . . ?
O3 C6 C5 118.0(6) . . ?
O4 C6 C5 116.4(6) . . ?
O6 C7 O5 122.5(6) . . ?
O6 C7 C8 118.2(6) . . ?
O5 C7 C8 119.3(7) . . ?
O6 C7 Sm2 53.5(3) . . ?
O5 C7 Sm2 69.2(4) . . ?
C8 C7 Sm2 170.4(5) . . ?
C9 C8 C7 129.0(6) . . ?
C9 C8 S2 111.4(5) . . ?
C7 C8 S2 119.6(5) . . ?
C8 C9 C10 112.3(7) . . ?
C8 C9 H9 123.8 . . ?
C10 C9 H9 123.8 . . ?
C11 C10 C9 112.9(7) . . ?
C11 C10 H10 123.5 . . ?
C9 C10 H10 123.5 . . ?
C10 C11 C12 126.4(6) . . ?
C10 C11 S2 111.6(5) . . ?
C12 C11 S2 122.0(5) . . ?
O7 C12 O8 125.4(6) . . ?
O7 C12 C11 117.0(7) . . ?
O8 C12 C11 117.6(6) . . ?
O9 C13 O10 127.5(6) . . ?
O9 C13 C14 117.6(6) . . ?
O10 C13 C14 115.0(6) . . ?
C15 C14 C13 128.3(7) . . ?
C15 C14 S3 110.3(5) . . ?
C13 C14 S3 121.2(5) . . ?
C14 C15 C16 113.3(7) . . ?
C14 C15 H15 123.4 . . ?
C16 C15 H15 123.4 . . ?
C17 C16 C15 112.7(7) . . ?
C17 C16 H16 123.7 . . ?
C15 C16 H16 123.7 . . ?
C16 C17 C18 127.0(7) . . ?
C16 C17 S3 111.3(5) . . ?
C18 C17 S3 121.4(5) . . ?
O12 C18 O11 126.3(6) . . ?
O12 C18 C17 115.4(7) . . ?
O11 C18 C17 118.3(6) . . ?
O14 C19 O13 126.2(6) . . ?
O14 C19 C20 118.1(6) . . ?
O13 C19 C20 115.6(6) . . ?
C21 C20 C19 127.2(6) . . ?
C21 C20 S4 111.4(5) . . ?
C19 C20 S4 121.3(5) . . ?
C20 C21 C22 113.6(6) . . ?
C20 C21 H21 123.2 . . ?
C22 C21 H21 123.2 . . ?
C23 C22 C21 111.3(6) . . ?
C23 C22 H22 124.3 . . ?
C21 C22 H22 124.3 . . ?
C22 C23 C24 128.5(6) . . ?
C22 C23 S4 112.1(5) . . ?
C24 C23 S4 119.3(5) . . ?
O16 C24 O15 124.8(6) . . ?
O16 C24 C23 119.3(6) . . ?
O15 C24 C23 115.7(6) . . ?
O17 C25 O18 125.0(6) . . ?
O17 C25 C26 120.8(6) . . ?
O18 C25 C26 114.3(6) . . ?
C27 C26 C25 124.8(6) . . ?
C27 C26 S5 110.4(5) . . ?
C25 C26 S5 124.7(5) . . ?
C26 C27 C28 113.7(6) . . ?
C26 C27 H27 123.2 . . ?
C28 C27 H27 123.2 . . ?
C29 C28 C27 112.5(6) . . ?
C29 C28 H28 123.8 . . ?
C27 C28 H28 123.8 . . ?
C28 C29 C30 126.8(6) . . ?
C28 C29 S5 111.4(5) . . ?
C30 C29 S5 121.8(5) . . ?
O20 C30 O43 121.7(5) . . ?
O20 C30 C29 120.2(6) . . ?
O43 C30 C29 118.1(5) . . ?
O20 C30 Sm5 69.1(3) . 1_556 ?
O43 C30 Sm5 53.3(3) . 1_556 ?
C29 C30 Sm5 167.1(4) . 1_556 ?
O22 C31 O21 126.9(6) . . ?
O22 C31 C32 116.4(6) . . ?
O21 C31 C32 116.7(6) . . ?
C33 C32 C31 126.1(6) . . ?
C33 C32 S6 112.1(5) . . ?
C31 C32 S6 121.6(5) . . ?
C32 C33 C34 111.5(6) . . ?
C32 C33 H33 124.2 . . ?
C34 C33 H33 124.2 . . ?
C35 C34 C33 112.4(6) . . ?
C35 C34 H34 123.8 . . ?
C33 C34 H34 123.8 . . ?
C34 C35 C36 127.8(6) . . ?
C34 C35 S6 112.5(5) . . ?
C36 C35 S6 119.7(5) . . ?
O24 C36 O23 121.6(6) . . ?
O24 C36 C35 119.6(6) . . ?
O23 C36 C35 118.8(7) . . ?
O24 C36 Sm6 50.9(3) . 1_565 ?
O23 C36 Sm6 71.4(4) . 1_565 ?
C35 C36 Sm6 166.9(5) . 1_565 ?
O25 C37 O26 125.7(6) . . ?
O25 C37 C38 117.7(6) . . ?
O26 C37 C38 116.5(6) . . ?
C39 C38 C37 128.5(6) . . ?
C39 C38 S7 111.4(5) . . ?
C37 C38 S7 120.1(5) . . ?
C38 C39 C40 112.2(6) . . ?
C38 C39 H39 123.9 . . ?
C40 C39 H39 123.9 . . ?
C41 C40 C39 113.1(6) . . ?
C41 C40 H40 123.5 . . ?
C39 C40 H40 123.5 . . ?
C40 C41 C42 127.3(6) . . ?
C40 C41 S7 111.4(5) . . ?
C42 C41 S7 121.2(5) . . ?
O27 C42 O28 125.3(6) . . ?
O27 C42 C41 119.3(6) . . ?
O28 C42 C41 115.4(6) . . ?
O30 C43 O29 122.9(6) . . ?
O30 C43 C44 118.3(6) . . ?
O29 C43 C44 118.8(6) . . ?
O30 C43 Sm4 52.7(3) . . ?
O29 C43 Sm4 70.5(3) . . ?
C44 C43 Sm4 168.6(5) . . ?
C45 C44 C43 127.0(6) . . ?
C45 C44 S8 111.5(5) . . ?
C43 C44 S8 121.5(5) . . ?
C44 C45 C46 112.2(6) . . ?
C44 C45 H45 123.9 . . ?
C46 C45 H45 123.9 . . ?
C47 C46 C45 113.1(6) . . ?
C47 C46 H46 123.4 . . ?
C45 C46 H46 123.4 . . ?
C46 C47 C48 125.4(6) . . ?
C46 C47 S8 111.4(5) . . ?
C48 C47 S8 123.0(5) . . ?
O31 C48 O32 126.6(6) . . ?
O31 C48 C47 119.6(6) . . ?
O32 C48 C47 113.7(6) . . ?
O33 C49 O34 127.0(6) . . ?
O33 C49 C50 117.2(6) . . ?
O34 C49 C50 115.8(6) . . ?
C51 C50 C49 126.7(6) . . ?
C51 C50 S9 112.1(5) . . ?
C49 C50 S9 121.2(5) . . ?
C50 C51 C52 112.4(6) . . ?
C50 C51 H51 123.8 . . ?
C52 C51 H51 123.8 . . ?
C53 C52 C51 112.2(6) . . ?
C53 C52 H52 123.9 . . ?
C51 C52 H52 123.9 . . ?
C52 C53 C54 128.0(6) . . ?
C52 C53 S9 111.7(5) . . ?
C54 C53 S9 120.3(5) . . ?
O36 C54 O35 122.2(6) . . ?
O36 C54 C53 119.3(6) . . ?
O35 C54 C53 118.5(6) . . ?
O36 C54 Sm3 70.3(4) . 1_544 ?
O35 C54 Sm3 52.7(3) . 1_544 ?
C53 C54 Sm3 167.4(5) . 1_544 ?
C1 O1 Sm2 128.3(4) . . ?
C1 O2 Sm1 147.3(5) . . ?
C6 O3 Sm1 117.3(4) . 2_664 ?
C6 O4 Sm2 165.6(5) . 2_664 ?
C7 O5 Sm1 165.4(5) . . ?
C7 O5 Sm2 85.8(4) . . ?
Sm1 O5 Sm2 107.66(15) . . ?
C7 O6 Sm2 102.2(4) . . ?
C12 O7 Sm1 169.2(5) . 2_674 ?
C12 O8 Sm5 132.8(4) . 1_565 ?
C13 O9 Sm1 143.3(4) . . ?
C13 O10 Sm2 133.3(5) . . ?
C18 O11 Sm1 123.3(4) . 2_675 ?
C18 O12 Sm5 144.0(5) . 1_566 ?
C19 O13 Sm2 141.7(5) . . ?
C19 O14 Sm3 131.8(4) . . ?
C24 O15 Sm5 133.2(4) . . ?
C24 O16 Sm6 140.5(4) . . ?
C25 O17 Sm2 129.5(4) . . ?
C25 O18 Sm3 167.6(5) . . ?
Sm3 O19 Sm2 124.35(13) . . ?
Sm3 O19 H19A 94(5) . . ?
Sm2 O19 H19A 110(6) . . ?
Sm3 O19 H19B 110(5) . . ?
Sm2 O19 H19B 106(5) . . ?
H19A O19 H19B 112(4) . . ?
C30 O20 Sm6 169.7(4) . 1_556 ?
C30 O20 Sm5 86.3(3) . 1_556 ?
Sm6 O20 Sm5 104.03(14) 1_556 1_556 ?
C31 O21 Sm3 136.7(4) . . ?
C31 O22 Sm4 134.9(4) . . ?
C36 O23 Sm5 167.9(5) . 1_565 ?
C36 O23 Sm6 84.1(4) . 1_565 ?
Sm5 O23 Sm6 103.16(15) 1_565 1_565 ?
C36 O24 Sm6 105.8(4) . 1_565 ?
C37 O25 Sm3 138.0(4) . . ?
C37 O26 Sm4 134.2(4) . . ?
C42 O27 Sm6 134.4(4) . 1_556 ?
C42 O28 Sm4 147.9(4) . 3_645 ?
C43 O29 Sm3 170.5(4) . . ?
C43 O29 Sm4 84.9(4) . . ?
Sm3 O29 Sm4 104.47(14) . . ?
C43 O30 Sm4 103.4(4) . . ?
C48 O31 Sm4 134.1(4) . 3_644 ?
C48 O32 Sm6 162.0(5) . . ?
C49 O33 Sm5 134.5(4) . . ?
C49 O34 Sm6 138.1(4) . . ?
C54 O35 Sm3 103.6(4) . 1_544 ?
C54 O36 Sm4 169.1(4) . 1_544 ?
C54 O36 Sm3 85.4(4) . 1_544 ?
Sm4 O36 Sm3 105.01(14) 1_544 1_544 ?
Sm6 O42 H42B 118(4) . . ?
Sm6 O42 H42A 128(6) . . ?
H42B O42 H42A 110(4) . . ?
C30 O43 Sm5 102.5(4) . 1_556 ?
Sm1 O44 H44A 126(6) . . ?
Sm1 O44 H44B 109(5) . . ?
H44A O44 H44B 109(4) . . ?
C5 S1 C2 91.5(3) . . ?
C8 S2 C11 91.7(3) . . ?
C17 S3 C14 92.5(3) . . ?
C23 S4 C20 91.5(3) . . ?
C29 S5 C26 92.0(3) . . ?
C32 S6 C35 91.4(3) . . ?
C41 S7 C38 91.8(3) . . ?
C47 S8 C44 91.7(3) . . ?
C50 S9 C53 91.6(3) . . ?
O2 Sm1 O7 138.09(19) . 2_675 ?
O2 Sm1 O3 81.21(18) . 2_665 ?
O7 Sm1 O3 75.06(19) 2_675 2_665 ?
O2 Sm1 O11 81.57(17) . 2_674 ?
O7 Sm1 O11 99.36(19) 2_675 2_674 ?
O3 Sm1 O11 145.84(18) 2_665 2_674 ?
O2 Sm1 O37 138.7(2) . . ?
O7 Sm1 O37 78.2(2) 2_675 . ?
O3 Sm1 O37 136.9(2) 2_665 . ?
O11 Sm1 O37 71.5(2) 2_674 . ?
O2 Sm1 O9 118.98(15) . . ?
O7 Sm1 O9 86.51(17) 2_675 . ?
O3 Sm1 O9 73.16(17) 2_665 . ?
O11 Sm1 O9 140.85(18) 2_674 . ?
O37 Sm1 O9 71.96(19) . . ?
O2 Sm1 O5 68.72(16) . . ?
O7 Sm1 O5 152.91(19) 2_675 . ?
O3 Sm1 O5 113.42(15) 2_665 . ?
O11 Sm1 O5 87.09(16) 2_674 . ?
O37 Sm1 O5 78.99(18) . . ?
O9 Sm1 O5 72.58(15) . . ?
O2 Sm1 O44 68.11(16) . . ?
O7 Sm1 O44 71.71(19) 2_675 . ?
O3 Sm1 O44 71.22(18) 2_665 . ?
O11 Sm1 O44 75.03(18) 2_674 . ?
O37 Sm1 O44 129.97(16) . . ?
O9 Sm1 O44 141.89(18) . . ?
O5 Sm1 O44 135.10(17) . . ?
O4 Sm2 O13 136.91(18) 2_665 . ?
O4 Sm2 O10 78.35(18) 2_665 . ?
O13 Sm2 O10 138.41(17) . . ?
O4 Sm2 O1 80.02(16) 2_665 . ?
O13 Sm2 O1 79.16(16) . . ?
O10 Sm2 O1 138.24(16) . . ?
O4 Sm2 O6 133.45(17) 2_665 . ?
O13 Sm2 O6 80.06(17) . . ?
O10 Sm2 O6 87.08(19) . . ?
O1 Sm2 O6 82.49(18) . . ?
O4 Sm2 O17 77.81(16) 2_665 . ?
O13 Sm2 O17 82.22(17) . . ?
O10 Sm2 O17 87.11(17) . . ?
O1 Sm2 O17 122.32(18) . . ?
O6 Sm2 O17 145.84(16) . . ?
O4 Sm2 O19 139.52(17) 2_665 . ?
O13 Sm2 O19 72.76(15) . . ?
O10 Sm2 O19 65.96(15) . . ?
O1 Sm2 O19 139.93(17) . . ?
O6 Sm2 O19 65.14(17) . . ?
O17 Sm2 O19 81.81(16) . . ?
O4 Sm2 O5 84.27(16) 2_665 . ?
O13 Sm2 O5 123.46(15) . . ?
O10 Sm2 O5 70.71(16) . . ?
O1 Sm2 O5 71.94(15) . . ?
O6 Sm2 O5 49.26(15) . . ?
O17 Sm2 O5 153.94(15) . . ?
O19 Sm2 O5 100.52(13) . . ?
O4 Sm2 C7 109.12(19) 2_665 . ?
O13 Sm2 C7 101.28(18) . . ?
O10 Sm2 C7 78.95(19) . . ?
O1 Sm2 C7 75.06(19) . . ?
O6 Sm2 C7 24.34(18) . . ?
O17 Sm2 C7 162.56(19) . . ?
O19 Sm2 C7 82.95(18) . . ?
O5 Sm2 C7 24.96(17) . . ?
O18 Sm3 O29 151.43(17) . . ?
O18 Sm3 O21 134.86(17) . . ?
O29 Sm3 O21 73.31(15) . . ?
O18 Sm3 O14 92.52(18) . . ?
O29 Sm3 O14 89.84(15) . . ?
O21 Sm3 O14 77.07(17) . . ?
O18 Sm3 O25 84.49(16) . . ?
O29 Sm3 O25 76.64(14) . . ?
O21 Sm3 O25 129.15(15) . . ?
O14 Sm3 O25 142.76(16) . . ?
O18 Sm3 O38 73.31(18) . . ?
O29 Sm3 O38 80.76(16) . . ?
O21 Sm3 O38 138.02(16) . . ?
O14 Sm3 O38 70.32(17) . . ?
O25 Sm3 O38 73.30(16) . . ?
O18 Sm3 O35 72.78(18) . 1_566 ?
O29 Sm3 O35 123.00(15) . 1_566 ?
O21 Sm3 O35 84.32(17) . 1_566 ?
O14 Sm3 O35 135.47(16) . 1_566 ?
O25 Sm3 O35 78.88(16) . 1_566 ?
O38 Sm3 O35 137.65(17) . 1_566 ?
O18 Sm3 O19 67.72(16) . . ?
O29 Sm3 O19 138.99(15) . . ?
O21 Sm3 O19 67.37(15) . . ?
O14 Sm3 O19 70.76(16) . . ?
O25 Sm3 O19 139.01(16) . . ?
O38 Sm3 O19 122.35(14) . . ?
O35 Sm3 O19 64.75(16) 1_566 . ?
O18 Sm3 O36 115.62(15) . 1_566 ?
O29 Sm3 O36 75.16(13) . 1_566 ?
O21 Sm3 O36 68.76(14) . 1_566 ?
O14 Sm3 O36 145.32(15) . 1_566 ?
O25 Sm3 O36 64.41(14) . 1_566 ?
O38 Sm3 O36 134.91(15) . 1_566 ?
O35 Sm3 O36 47.84(14) 1_566 1_566 ?
O19 Sm3 O36 100.33(12) . 1_566 ?
O18 Sm3 C54 93.06(19) . 1_566 ?
O29 Sm3 C54 99.41(17) . 1_566 ?
O21 Sm3 C54 77.51(17) . 1_566 ?
O14 Sm3 C54 149.10(18) . 1_566 ?
O25 Sm3 C54 68.09(17) . 1_566 ?
O38 Sm3 C54 140.11(18) . 1_566 ?
O35 Sm3 C54 23.69(17) 1_566 1_566 ?
O19 Sm3 C54 83.39(17) . 1_566 ?
O36 Sm3 C54 24.33(16) 1_566 1_566 ?
O28 Sm4 O36 156.33(16) 3_654 1_566 ?
O28 Sm4 O26 126.18(16) 3_654 . ?
O36 Sm4 O26 75.44(16) 1_566 . ?
O28 Sm4 O31 85.95(17) 3_654 3_655 ?
O36 Sm4 O31 89.71(15) 1_566 3_655 ?
O26 Sm4 O31 79.05(17) . 3_655 ?
O28 Sm4 O22 88.52(15) 3_654 . ?
O36 Sm4 O22 81.05(15) 1_566 . ?
O26 Sm4 O22 131.44(15) . . ?
O31 Sm4 O22 143.07(17) 3_655 . ?
O28 Sm4 O39 78.75(17) 3_654 . ?
O36 Sm4 O39 77.88(17) 1_566 . ?
O26 Sm4 O39 139.11(17) . . ?
O31 Sm4 O39 70.36(19) 3_655 . ?
O22 Sm4 O39 72.75(17) . . ?
O28 Sm4 O30 74.54(16) 3_654 . ?
O36 Sm4 O30 123.49(15) 1_566 . ?
O26 Sm4 O30 79.47(17) . . ?
O31 Sm4 O30 133.50(17) 3_655 . ?
O22 Sm4 O30 79.18(16) . . ?
O39 Sm4 O30 141.42(17) . . ?
O28 Sm4 O29 119.49(14) 3_654 . ?
O36 Sm4 O29 75.33(14) 1_566 . ?
O26 Sm4 O29 67.38(14) . . ?
O31 Sm4 O29 145.63(16) 3_655 . ?
O22 Sm4 O29 65.80(14) . . ?
O39 Sm4 O29 133.25(16) . . ?
O30 Sm4 O29 48.28(13) . . ?
O28 Sm4 C43 96.24(17) 3_654 . ?
O36 Sm4 C43 99.85(17) 1_566 . ?
O26 Sm4 C43 73.46(16) . . ?
O31 Sm4 C43 147.40(18) 3_655 . ?
O22 Sm4 C43 69.51(16) . . ?
O39 Sm4 C43 142.05(18) . . ?
O30 Sm4 C43 23.85(17) . . ?
O29 Sm4 C43 24.52(15) . . ?
O12 Sm5 O23 163.91(17) 1_544 1_545 ?
O12 Sm5 O33 99.19(16) 1_544 . ?
O23 Sm5 O33 81.96(16) 1_545 . ?
O12 Sm5 O15 111.63(16) 1_544 . ?
O23 Sm5 O15 77.34(16) 1_545 . ?
O33 Sm5 O15 134.27(16) . . ?
O12 Sm5 O8 80.98(16) 1_544 1_545 ?
O23 Sm5 O8 88.88(16) 1_545 1_545 ?
O33 Sm5 O8 144.91(16) . 1_545 ?
O15 Sm5 O8 75.14(17) . 1_545 ?
O12 Sm5 O41 78.9(2) 1_544 . ?
O23 Sm5 O41 86.2(2) 1_545 . ?
O33 Sm5 O41 73.0(2) . . ?
O15 Sm5 O41 144.0(3) . . ?
O8 Sm5 O41 72.7(2) 1_545 . ?
O12 Sm5 O43 69.82(16) 1_544 1_554 ?
O23 Sm5 O43 126.02(16) 1_545 1_554 ?
O33 Sm5 O43 81.85(16) . 1_554 ?
O15 Sm5 O43 78.34(17) . 1_554 ?
O8 Sm5 O43 129.27(16) 1_545 1_554 ?
O41 Sm5 O43 135.7(3) . 1_554 ?
O12 Sm5 O20 117.67(14) 1_544 1_554 ?
O23 Sm5 O20 77.69(15) 1_545 1_554 ?
O33 Sm5 O20 67.06(14) . 1_554 ?
O15 Sm5 O20 68.89(14) . 1_554 ?
O8 Sm5 O20 143.51(16) 1_545 1_554 ?
O41 Sm5 O20 138.49(18) . 1_554 ?
O43 Sm5 O20 48.61(13) 1_554 1_554 ?
O12 Sm5 C30 93.14(17) 1_544 1_554 ?
O23 Sm5 C30 102.33(17) 1_545 1_554 ?
O33 Sm5 C30 71.04(16) . 1_554 ?
O15 Sm5 C30 74.23(16) . 1_554 ?
O8 Sm5 C30 144.00(17) 1_545 1_554 ?
O41 Sm5 C30 141.3(2) . 1_554 ?
O43 Sm5 C30 24.16(16) 1_554 1_554 ?
O20 Sm5 C30 24.64(15) 1_554 1_554 ?
O32 Sm6 O34 138.44(18) . . ?
O32 Sm6 O20 148.80(18) . 1_554 ?
O34 Sm6 O20 71.87(16) . 1_554 ?
O32 Sm6 O27 90.39(18) . 1_554 ?
O34 Sm6 O27 77.80(18) . 1_554 ?
O20 Sm6 O27 90.30(15) 1_554 1_554 ?
O32 Sm6 O40 75.43(19) . . ?
O34 Sm6 O40 133.96(16) . . ?
O20 Sm6 O40 75.37(16) 1_554 . ?
O27 Sm6 O40 70.88(17) 1_554 . ?
O32 Sm6 O24 73.74(18) . 1_545 ?
O34 Sm6 O24 89.68(19) . 1_545 ?
O20 Sm6 O24 122.43(16) 1_554 1_545 ?
O27 Sm6 O24 139.46(17) 1_554 1_545 ?
O40 Sm6 O24 135.67(18) . 1_545 ?
O32 Sm6 O16 84.63(16) . . ?
O34 Sm6 O16 127.96(15) . . ?
O20 Sm6 O16 75.95(14) 1_554 . ?
O27 Sm6 O16 142.22(16) 1_554 . ?
O40 Sm6 O16 71.62(16) . . ?
O24 Sm6 O16 74.47(16) 1_545 . ?
O32 Sm6 O42 69.4(2) . . ?
O34 Sm6 O42 69.04(18) . . ?
O20 Sm6 O42 139.30(18) 1_554 . ?
O27 Sm6 O42 70.96(18) 1_554 . ?
O40 Sm6 O42 126.97(18) . . ?
O24 Sm6 O42 68.55(19) 1_545 . ?
O16 Sm6 O42 139.31(18) . . ?
O32 Sm6 O23 117.71(15) . 1_545 ?
O34 Sm6 O23 69.05(15) . 1_545 ?
O20 Sm6 O23 75.10(14) 1_554 1_545 ?
O27 Sm6 O23 146.47(15) 1_554 1_545 ?
O40 Sm6 O23 130.97(15) . 1_545 ?
O24 Sm6 O23 47.59(14) 1_545 1_545 ?
O16 Sm6 O23 63.77(14) . 1_545 ?
O42 Sm6 O23 100.65(16) . 1_545 ?
O32 Sm6 C36 94.45(19) . 1_545 ?
O34 Sm6 C36 80.77(17) . 1_545 ?
O20 Sm6 C36 99.11(17) 1_554 1_545 ?
O27 Sm6 C36 152.58(19) 1_554 1_545 ?
O40 Sm6 C36 136.40(18) . 1_545 ?
O24 Sm6 C36 23.32(18) 1_545 1_545 ?
O16 Sm6 C36 65.19(17) . 1_545 ?
O42 Sm6 C36 85.5(2) . 1_545 ?
O23 Sm6 C36 24.46(16) 1_545 1_545 ?
C55 N1 C56 119.7(19) . . ?
C55 N1 C58 112.1(18) . . ?
C56 N1 C58 128(2) . . ?
O37 C55 N1 122(2) . . ?
O37 C55 H55 119.2 . . ?
N1 C55 H55 119.2 . . ?
N1 C56 C57 116(2) . . ?
N1 C56 H56A 108.4 . . ?
C57 C56 H56A 108.4 . . ?
N1 C56 H56B 108.4 . . ?
C57 C56 H56B 108.4 . . ?
H56A C56 H56B 107.4 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N1 C58 C59 104(2) . . ?
N1 C58 H58A 111.1 . . ?
C59 C58 H58A 111.1 . . ?
N1 C58 H58B 111.1 . . ?
C59 C58 H58B 111.1 . . ?
H58A C58 H58B 109.0 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C55' N1' C56' 119.6(18) . . ?
C55' N1' C58' 116.6(17) . . ?
C56' N1' C58' 119(2) . . ?
O37 C55' N1' 123(2) . . ?
O37 C55' H55' 118.7 . . ?
N1' C55' H55' 118.7 . . ?
N1' C56' C57' 116(2) . . ?
N1' C56' H56C 108.2 . . ?
C57' C56' H56C 108.2 . . ?
N1' C56' H56D 108.2 . . ?
C57' C56' H56D 108.2 . . ?
H56C C56' H56D 107.3 . . ?
C56' C57' H57D 109.5 . . ?
C56' C57' H57E 109.5 . . ?
H57D C57' H57E 109.5 . . ?
C56' C57' H57F 109.5 . . ?
H57D C57' H57F 109.5 . . ?
H57E C57' H57F 109.5 . . ?
N1' C58' C59' 110.0(19) . . ?
N1' C58' H58C 109.7 . . ?
C59' C58' H58C 109.7 . . ?
N1' C58' H58D 109.6 . . ?
C59' C58' H58D 109.7 . . ?
H58C C58' H58D 108.2 . . ?
C58' C59' H59D 109.5 . . ?
C58' C59' H59E 109.5 . . ?
H59D C59' H59E 109.5 . . ?
C58' C59' H59F 109.5 . . ?
H59D C59' H59F 109.5 . . ?
H59E C59' H59F 109.5 . . ?
C60 O38 Sm3 127.7(5) . . ?
C60 N2 C63 120.3(9) . . ?
C60 N2 C61 119.0(10) . . ?
C63 N2 C61 119.8(10) . . ?
O38 C60 N2 124.1(9) . . ?
O38 C60 H60 118.0 . . ?
N2 C60 H60 118.0 . . ?
C62 C61 N2 112.7(14) . . ?
C62 C61 H61A 109.1 . . ?
N2 C61 H61A 109.1 . . ?
C62 C61 H61B 109.1 . . ?
N2 C61 H61B 109.1 . . ?
H61A C61 H61B 107.8 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H624 109.5 . . ?
H62A C62 H624 109.5 . . ?
H62B C62 H624 109.5 . . ?
N2 C63 C64 111.0(13) . . ?
N2 C63 H63A 109.4 . . ?
C64 C63 H63A 109.4 . . ?
N2 C63 H63B 109.4 . . ?
C64 C63 H63B 109.4 . . ?
H63A C63 H63B 108.0 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C65 N3 C66 119.9(16) . . ?
C65 N3 C68 120.1(15) . . ?
C66 N3 C68 118.8(17) . . ?
O39 C65 N3 120(2) . . ?
O39 C65 H65 119.9 . . ?
N3 C65 H65 119.9 . . ?
N3 C66 C67 112.2(19) . . ?
N3 C66 H66A 109.2 . . ?
C67 C66 H66A 109.2 . . ?
N3 C66 H66B 109.2 . . ?
C67 C66 H66B 109.2 . . ?
H66A C66 H66B 107.9 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N3 C68 C69 112.3(18) . . ?
N3 C68 H68A 109.1 . . ?
C69 C68 H68A 109.1 . . ?
N3 C68 H68B 109.1 . . ?
C69 C68 H68B 109.1 . . ?
H68A C68 H68B 107.9 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C65' N3' C68' 121.2(14) . . ?
C65' N3' C66' 119.2(13) . . ?
C68' N3' C66' 118.9(14) . . ?
O39 C65' N3' 118.6(16) . . ?
O39 C65' H65' 120.7 . . ?
N3' C65' H65' 120.7 . . ?
N3' C66' C67' 110.9(15) . . ?
N3' C66' H66C 109.5 . . ?
C67' C66' H66C 109.5 . . ?
N3' C66' H66D 109.5 . . ?
C67' C66' H66D 109.5 . . ?
H66C C66' H66D 108.0 . . ?
C66' C67' H67D 109.5 . . ?
C66' C67' H67E 109.5 . . ?
H67D C67' H67E 109.5 . . ?
C66' C67' H67F 109.5 . . ?
H67D C67' H67F 109.5 . . ?
H67E C67' H67F 109.5 . . ?
N3' C68' C69' 113.2(17) . . ?
N3' C68' H68C 108.9 . . ?
C69' C68' H68C 108.9 . . ?
N3' C68' H68D 108.9 . . ?
C69' C68' H68D 108.9 . . ?
H68C C68' H68D 107.7 . . ?
C68' C69' H69D 109.5 . . ?
C68' C69' H69E 109.5 . . ?
H69D C69' H69E 109.5 . . ?
C68' C69' H69F 109.5 . . ?
H69D C69' H69F 109.5 . . ?
H69E C69' H69F 109.5 . . ?
C70 O40 Sm6 126.0(5) . . ?
C70 N4 C71 124.3(9) . . ?
C70 N4 C73 119.8(8) . . ?
C71 N4 C73 115.8(9) . . ?
O40 C70 N4 123.8(8) . . ?
O40 C70 H70 118.1 . . ?
N4 C70 H70 118.1 . . ?
C72 C71 N4 116.0(11) . . ?
C72 C71 H71A 108.3 . . ?
N4 C71 H71A 108.3 . . ?
C72 C71 H71B 108.3 . . ?
N4 C71 H71B 108.3 . . ?
H71A C71 H71B 107.4 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N4 C73 C74 109.6(11) . . ?
N4 C73 H73A 109.7 . . ?
C74 C73 H73A 109.7 . . ?
N4 C73 H73B 109.7 . . ?
C74 C73 H73B 109.7 . . ?
H73A C73 H73B 108.2 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C75 N5 C76 119(3) . . ?
C75 N5 C78 115(3) . . ?
C76 N5 C78 98(2) . . ?
O41 C75 N5 115(3) . . ?
O41 C75 H75 122.4 . . ?
N5 C75 H75 122.4 . . ?
N5 C76 C77 115(3) . . ?
N5 C76 H76A 108.6 . . ?
C77 C76 H76A 108.6 . . ?
N5 C76 H76B 108.6 . . ?
C77 C76 H76B 108.6 . . ?
H76A C76 H76B 107.6 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N5 C78 C79 99(2) . . ?
N5 C78 H78A 111.9 . . ?
C79 C78 H78A 111.9 . . ?
N5 C78 H78B 112.0 . . ?
C79 C78 H78B 112.0 . . ?
H78A C78 H78B 109.6 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.4 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C75' N5' C76' 124.6(18) . . ?
C75' N5' C78' 120.8(19) . . ?
C76' N5' C78' 97.9(18) . . ?
O41 C75' N5' 131.1(19) . . ?
O41 C75' H75' 114.4 . . ?
N5' C75' H75' 114.4 . . ?
C77' C76' N5' 115(2) . . ?
C77' C76' H76C 108.5 . . ?
N5' C76' H76C 108.5 . . ?
C77' C76' H76D 108.5 . . ?
N5' C76' H76D 108.5 . . ?
H76C C76' H76D 107.5 . . ?
C76' C77' H77D 109.5 . . ?
C76' C77' H77E 109.5 . . ?
H77D C77' H77E 109.5 . . ?
C76' C77' H77F 109.5 . . ?
H77D C77' H77F 109.5 . . ?
H77E C77' H77F 109.5 . . ?
N5' C78' C79' 100(2) . . ?
N5' C78' H78C 111.8 . . ?
C79' C78' H78C 111.8 . . ?
N5' C78' H78D 111.8 . . ?
C79' C78' H78D 111.8 . . ?
H78C C78' H78D 109.5 . . ?
C78' C79' H79D 109.5 . . ?
C78' C79' H79E 109.5 . . ?
H79D C79' H79E 109.5 . . ?
C78' C79' H79F 109.5 . . ?
H79D C79' H79F 109.5 . . ?
H79E C79' H79F 109.5 . . ?
C55' O37 Sm1 132.9(13) . . ?
C55 O37 Sm1 125.2(12) . . ?
C65 O39 Sm4 128.1(11) . . ?
C65' O39 Sm4 125.4(10) . . ?
C75 O41 Sm5 149(2) . . ?
C75' O41 Sm5 134.1(12) . . ?

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
O2 C1 C2 C3 2.8(12) . . . . ?
O1 C1 C2 C3 -178.7(9) . . . . ?
O2 C1 C2 S1 -179.7(5) . . . . ?
O1 C1 C2 S1 -1.1(10) . . . . ?
C1 C2 C3 C4 178.8(8) . . . . ?
S1 C2 C3 C4 1.0(12) . . . . ?
C2 C3 C4 C5 -1.8(14) . . . . ?
C3 C4 C5 C6 -179.5(8) . . . . ?
C3 C4 C5 S1 1.7(12) . . . . ?
C4 C5 C6 O3 -174.8(9) . . . . ?
S1 C5 C6 O3 3.8(10) . . . . ?
C4 C5 C6 O4 5.6(13) . . . . ?
S1 C5 C6 O4 -175.8(6) . . . . ?
O6 C7 C8 C9 -173.9(9) . . . . ?
O5 C7 C8 C9 6.8(14) . . . . ?
O6 C7 C8 S2 6.9(10) . . . . ?
O5 C7 C8 S2 -172.3(6) . . . . ?
C7 C8 C9 C10 -178.7(9) . . . . ?
S2 C8 C9 C10 0.5(11) . . . . ?
C8 C9 C10 C11 0.9(13) . . . . ?
C9 C10 C11 C12 177.1(8) . . . . ?
C9 C10 C11 S2 -1.9(11) . . . . ?
C10 C11 C12 O7 -12.3(13) . . . . ?
S2 C11 C12 O7 166.6(6) . . . . ?
C10 C11 C12 O8 168.9(9) . . . . ?
S2 C11 C12 O8 -12.2(10) . . . . ?
O9 C13 C14 C15 170.0(9) . . . . ?
O10 C13 C14 C15 -9.7(13) . . . . ?
O9 C13 C14 S3 -4.0(10) . . . . ?
O10 C13 C14 S3 176.3(6) . . . . ?
C13 C14 C15 C16 -172.2(9) . . . . ?
S3 C14 C15 C16 2.3(11) . . . . ?
C14 C15 C16 C17 -1.5(14) . . . . ?
C15 C16 C17 C18 174.0(8) . . . . ?
C15 C16 C17 S3 0.0(12) . . . . ?
C16 C17 C18 O12 -13.0(13) . . . . ?
S3 C17 C18 O12 160.5(6) . . . . ?
C16 C17 C18 O11 168.9(9) . . . . ?
S3 C17 C18 O11 -17.6(10) . . . . ?
O14 C19 C20 C21 180.0(8) . . . . ?
O13 C19 C20 C21 3.4(12) . . . . ?
O14 C19 C20 S4 3.2(11) . . . . ?
O13 C19 C20 S4 -173.4(6) . . . . ?
C19 C20 C21 C22 -175.4(8) . . . . ?
S4 C20 C21 C22 1.6(9) . . . . ?
C20 C21 C22 C23 -0.9(10) . . . . ?
C21 C22 C23 C24 176.2(7) . . . . ?
C21 C22 C23 S4 -0.3(9) . . . . ?
C22 C23 C24 O16 -167.1(7) . . . . ?
S4 C23 C24 O16 9.1(9) . . . . ?
C22 C23 C24 O15 8.5(11) . . . . ?
S4 C23 C24 O15 -175.3(5) . . . . ?
O17 C25 C26 C27 -154.2(8) . . . . ?
O18 C25 C26 C27 24.9(12) . . . . ?
O17 C25 C26 S5 27.9(11) . . . . ?
O18 C25 C26 S5 -153.0(6) . . . . ?
C25 C26 C27 C28 -176.9(7) . . . . ?
S5 C26 C27 C28 1.2(9) . . . . ?
C26 C27 C28 C29 0.0(11) . . . . ?
C27 C28 C29 C30 177.3(7) . . . . ?
C27 C28 C29 S5 -1.3(9) . . . . ?
C28 C29 C30 O20 -7.1(11) . . . . ?
S5 C29 C30 O20 171.2(5) . . . . ?
C28 C29 C30 O43 173.7(7) . . . . ?
S5 C29 C30 O43 -8.0(8) . . . . ?
C28 C29 C30 Sm5 -140.7(17) . . . 1_556 ?
S5 C29 C30 Sm5 38(2) . . . 1_556 ?
O22 C31 C32 C33 170.1(7) . . . . ?
O21 C31 C32 C33 -12.0(11) . . . . ?
O22 C31 C32 S6 -5.0(9) . . . . ?
O21 C31 C32 S6 172.9(5) . . . . ?
C31 C32 C33 C34 -176.2(7) . . . . ?
S6 C32 C33 C34 -0.7(9) . . . . ?
C32 C33 C34 C35 1.1(10) . . . . ?
C33 C34 C35 C36 177.9(7) . . . . ?
C33 C34 C35 S6 -0.9(9) . . . . ?
C34 C35 C36 O24 177.4(8) . . . . ?
S6 C35 C36 O24 -3.9(9) . . . . ?
C34 C35 C36 O23 -2.6(12) . . . . ?
S6 C35 C36 O23 176.1(5) . . . . ?
C34 C35 C36 Sm6 136.5(19) . . . 1_565 ?
S6 C35 C36 Sm6 -45(2) . . . 1_565 ?
O25 C37 C38 C39 -176.8(8) . . . . ?
O26 C37 C38 C39 1.2(11) . . . . ?
O25 C37 C38 S7 1.3(9) . . . . ?
O26 C37 C38 S7 179.3(5) . . . . ?
C37 C38 C39 C40 178.7(8) . . . . ?
S7 C38 C39 C40 0.5(10) . . . . ?
C38 C39 C40 C41 -2.2(12) . . . . ?
C39 C40 C41 C42 -173.3(8) . . . . ?
C39 C40 C41 S7 2.9(10) . . . . ?
C40 C41 C42 O27 -170.5(8) . . . . ?
S7 C41 C42 O27 13.7(10) . . . . ?
C40 C41 C42 O28 9.6(12) . . . . ?
S7 C41 C42 O28 -166.3(5) . . . . ?
O30 C43 C44 C45 177.0(7) . . . . ?
O29 C43 C44 C45 -3.6(10) . . . . ?
Sm4 C43 C44 C45 -147(2) . . . . ?
O30 C43 C44 S8 -3.6(8) . . . . ?
O29 C43 C44 S8 175.7(5) . . . . ?
Sm4 C43 C44 S8 32(3) . . . . ?
C43 C44 C45 C46 177.5(6) . . . . ?
S8 C44 C45 C46 -1.9(8) . . . . ?
C44 C45 C46 C47 1.1(10) . . . . ?
C45 C46 C47 C48 -175.9(7) . . . . ?
C45 C46 C47 S8 0.1(9) . . . . ?
C46 C47 C48 O31 -155.8(8) . . . . ?
S8 C47 C48 O31 28.7(10) . . . . ?
C46 C47 C48 O32 27.0(11) . . . . ?
S8 C47 C48 O32 -148.5(6) . . . . ?
O33 C49 C50 C51 174.6(7) . . . . ?
O34 C49 C50 C51 -7.1(11) . . . . ?
O33 C49 C50 S9 -4.2(9) . . . . ?
O34 C49 C50 S9 174.1(5) . . . . ?
C49 C50 C51 C52 -179.7(7) . . . . ?
S9 C50 C51 C52 -0.8(9) . . . . ?
C50 C51 C52 C53 -0.1(11) . . . . ?
C51 C52 C53 C54 -179.7(7) . . . . ?
C51 C52 C53 S9 0.9(9) . . . . ?
C52 C53 C54 O36 0.8(11) . . . . ?
S9 C53 C54 O36 -179.8(5) . . . . ?
C52 C53 C54 O35 -179.1(8) . . . . ?
S9 C53 C54 O35 0.2(9) . . . . ?
C52 C53 C54 Sm3 138(2) . . . 1_544 ?
S9 C53 C54 Sm3 -42(3) . . . 1_544 ?
O2 C1 O1 Sm2 -22.4(10) . . . . ?
C2 C1 O1 Sm2 159.2(5) . . . . ?
O1 C1 O2 Sm1 54.6(12) . . . . ?
C2 C1 O2 Sm1 -127.0(7) . . . . ?
O4 C6 O3 Sm1 -15.2(10) . . . 2_664 ?
C5 C6 O3 Sm1 165.2(5) . . . 2_664 ?
O3 C6 O4 Sm2 59(2) . . . 2_664 ?
C5 C6 O4 Sm2 -121.5(16) . . . 2_664 ?
O6 C7 O5 Sm1 -161.9(15) . . . . ?
C8 C7 O5 Sm1 17(2) . . . . ?
Sm2 C7 O5 Sm1 -158(2) . . . . ?
O6 C7 O5 Sm2 -4.2(7) . . . . ?
C8 C7 O5 Sm2 175.0(7) . . . . ?
O5 C7 O6 Sm2 4.9(9) . . . . ?
C8 C7 O6 Sm2 -174.4(6) . . . . ?
O8 C12 O7 Sm1 62(3) . . . 2_674 ?
C11 C12 O7 Sm1 -117(3) . . . 2_674 ?
O7 C12 O8 Sm5 4.2(12) . . . 1_565 ?
C11 C12 O8 Sm5 -177.1(5) . . . 1_565 ?
O10 C13 O9 Sm1 6.0(14) . . . . ?
C14 C13 O9 Sm1 -173.7(5) . . . . ?
O9 C13 O10 Sm2 -31.5(12) . . . . ?
C14 C13 O10 Sm2 148.2(5) . . . . ?
O12 C18 O11 Sm1 -13.9(11) . . . 2_675 ?
C17 C18 O11 Sm1 163.9(5) . . . 2_675 ?
O11 C18 O12 Sm5 -98.5(10) . . . 1_566 ?
C17 C18 O12 Sm5 83.6(10) . . . 1_566 ?
O14 C19 O13 Sm2 63.9(11) . . . . ?
C20 C19 O13 Sm2 -119.8(7) . . . . ?
O13 C19 O14 Sm3 19.1(12) . . . . ?
C20 C19 O14 Sm3 -157.1(5) . . . . ?
O16 C24 O15 Sm5 35.7(10) . . . . ?
C23 C24 O15 Sm5 -139.7(5) . . . . ?
O15 C24 O16 Sm6 -2.5(11) . . . . ?
C23 C24 O16 Sm6 172.8(5) . . . . ?
O18 C25 O17 Sm2 -12.9(12) . . . . ?
C26 C25 O17 Sm2 166.2(5) . . . . ?
O17 C25 O18 Sm3 51(3) . . . . ?
C26 C25 O18 Sm3 -129(2) . . . . ?
O43 C30 O20 Sm6 -174.4(19) . . . 1_556 ?
C29 C30 O20 Sm6 6(3) . . . 1_556 ?
Sm5 C30 O20 Sm6 177(2) 1_556 . . 1_556 ?
O43 C30 O20 Sm5 9.1(6) . . . 1_556 ?
C29 C30 O20 Sm5 -170.1(5) . . . 1_556 ?
O22 C31 O21 Sm3 -42.9(11) . . . . ?
C32 C31 O21 Sm3 139.4(5) . . . . ?
O21 C31 O22 Sm4 10.0(11) . . . . ?
C32 C31 O22 Sm4 -172.4(4) . . . . ?
O24 C36 O23 Sm5 -137(2) . . . 1_565 ?
C35 C36 O23 Sm5 43(3) . . . 1_565 ?
Sm6 C36 O23 Sm5 -128(2) 1_565 . . 1_565 ?
O24 C36 O23 Sm6 -9.0(7) . . . 1_565 ?
C35 C36 O23 Sm6 171.0(6) . . . 1_565 ?
O23 C36 O24 Sm6 11.0(8) . . . 1_565 ?
C35 C36 O24 Sm6 -169.0(5) . . . 1_565 ?
O26 C37 O25 Sm3 -9.1(11) . . . . ?
C38 C37 O25 Sm3 168.6(5) . . . . ?
O25 C37 O26 Sm4 42.3(10) . . . . ?
C38 C37 O26 Sm4 -135.5(5) . . . . ?
O28 C42 O27 Sm6 16.8(12) . . . 1_556 ?
C41 C42 O27 Sm6 -163.2(5) . . . 1_556 ?
O27 C42 O28 Sm4 72.9(12) . . . 3_645 ?
C41 C42 O28 Sm4 -107.1(8) . . . 3_645 ?
O30 C43 O29 Sm4 6.5(6) . . . . ?
C44 C43 O29 Sm4 -172.8(5) . . . . ?
O29 C43 O30 Sm4 -7.7(7) . . . . ?
C44 C43 O30 Sm4 171.6(5) . . . . ?
O32 C48 O31 Sm4 0.2(12) . . . 3_644 ?
C47 C48 O31 Sm4 -176.6(5) . . . 3_644 ?
O31 C48 O32 Sm6 65.6(19) . . . . ?
C47 C48 O32 Sm6 -117.4(14) . . . . ?
O34 C49 O33 Sm5 12.4(11) . . . . ?
C50 C49 O33 Sm5 -169.6(4) . . . . ?
O33 C49 O34 Sm6 -40.9(11) . . . . ?
C50 C49 O34 Sm6 141.0(5) . . . . ?
O36 C54 O35 Sm3 10.7(8) . . . 1_544 ?
C53 C54 O35 Sm3 -169.3(5) . . . 1_544 ?
O35 C54 O36 Sm4 -173(2) . . . 1_544 ?
C53 C54 O36 Sm4 8(3) . . . 1_544 ?
Sm3 C54 O36 Sm4 -163(2) 1_544 . . 1_544 ?
O35 C54 O36 Sm3 -9.1(7) . . . 1_544 ?
C53 C54 O36 Sm3 171.0(6) . . . 1_544 ?
O20 C30 O43 Sm5 -10.6(7) . . . 1_556 ?
C29 C30 O43 Sm5 168.6(5) . . . 1_556 ?
C4 C5 S1 C2 -1.0(8) . . . . ?
C6 C5 S1 C2 -179.8(7) . . . . ?
C3 C2 S1 C5 -0.1(8) . . . . ?
C1 C2 S1 C5 -177.9(7) . . . . ?
C9 C8 S2 C11 -1.3(7) . . . . ?
C7 C8 S2 C11 177.9(7) . . . . ?
C10 C11 S2 C8 1.8(8) . . . . ?
C12 C11 S2 C8 -177.2(7) . . . . ?
C16 C17 S3 C14 1.2(8) . . . . ?
C18 C17 S3 C14 -173.3(7) . . . . ?
C15 C14 S3 C17 -2.0(7) . . . . ?
C13 C14 S3 C17 173.0(7) . . . . ?
C22 C23 S4 C20 1.0(6) . . . . ?
C24 C23 S4 C20 -175.8(6) . . . . ?
C21 C20 S4 C23 -1.4(7) . . . . ?
C19 C20 S4 C23 175.8(7) . . . . ?
C28 C29 S5 C26 1.7(6) . . . . ?
C30 C29 S5 C26 -177.0(6) . . . . ?
C27 C26 S5 C29 -1.6(6) . . . . ?
C25 C26 S5 C29 176.5(7) . . . . ?
C33 C32 S6 C35 0.2(6) . . . . ?
C31 C32 S6 C35 175.9(6) . . . . ?
C34 C35 S6 C32 0.4(6) . . . . ?
C36 C35 S6 C32 -178.5(6) . . . . ?
C40 C41 S7 C38 -2.2(7) . . . . ?
C42 C41 S7 C38 174.2(7) . . . . ?
C39 C38 S7 C41 1.0(7) . . . . ?
C37 C38 S7 C41 -177.4(6) . . . . ?
C46 C47 S8 C44 -1.0(6) . . . . ?
C48 C47 S8 C44 175.1(6) . . . . ?
C45 C44 S8 C47 1.6(6) . . . . ?
C43 C44 S8 C47 -177.8(6) . . . . ?
C51 C50 S9 C53 1.1(6) . . . . ?
C49 C50 S9 C53 -179.9(6) . . . . ?
C52 C53 S9 C50 -1.1(6) . . . . ?
C54 C53 S9 C50 179.4(6) . . . . ?
C56 N1 C55 O37 4(4) . . . . ?
C58 N1 C55 O37 -175(2) . . . . ?
C55 N1 C56 C57 -98(4) . . . . ?
C58 N1 C56 C57 81(4) . . . . ?
C55 N1 C58 C59 107(3) . . . . ?
C56 N1 C58 C59 -72(4) . . . . ?
C56' N1' C55' O37 -22(4) . . . . ?
C58' N1' C55' O37 -179(2) . . . . ?
C55' N1' C56' C57' 92(4) . . . . ?
C58' N1' C56' C57' -112(3) . . . . ?
C55' N1' C58' C59' 89(3) . . . . ?
C56' N1' C58' C59' -67(3) . . . . ?
Sm3 O38 C60 N2 159.9(7) . . . . ?
C63 N2 C60 O38 8.7(16) . . . . ?
C61 N2 C60 O38 178.2(10) . . . . ?
C60 N2 C61 C62 103.8(17) . . . . ?
C63 N2 C61 C62 -86.6(18) . . . . ?
C60 N2 C63 C64 -95.7(14) . . . . ?
C61 N2 C63 C64 94.9(14) . . . . ?
C66 N3 C65 O39 -27(4) . . . . ?
C68 N3 C65 O39 166(3) . . . . ?
C65 N3 C66 C67 112(3) . . . . ?
C68 N3 C66 C67 -80(3) . . . . ?
C65 N3 C68 C69 -21(4) . . . . ?
C66 N3 C68 C69 172(3) . . . . ?
C68' N3' C65' O39 -174.7(18) . . . . ?
C66' N3' C65' O39 15(3) . . . . ?
C65' N3' C66' C67' 74(3) . . . . ?
C68' N3' C66' C67' -96(2) . . . . ?
C65' N3' C68' C69' -94(3) . . . . ?
C66' N3' C68' C69' 76(3) . . . . ?
Sm6 O40 C70 N4 168.3(6) . . . . ?
C71 N4 C70 O40 -173.6(10) . . . . ?
C73 N4 C70 O40 6.4(15) . . . . ?
C70 N4 C71 C72 9(2) . . . . ?
C73 N4 C71 C72 -170.8(14) . . . . ?
C70 N4 C73 C74 -85.5(14) . . . . ?
C71 N4 C73 C74 94.5(13) . . . . ?
C76 N5 C75 O41 -5(5) . . . . ?
C78 N5 C75 O41 -119(4) . . . . ?
C75 N5 C76 C77 -134(5) . . . . ?
C78 N5 C76 C77 -10(7) . . . . ?
C75 N5 C78 C79 -37(6) . . . . ?
C76 N5 C78 C79 -164(5) . . . . ?
C76' N5' C75' O41 11(4) . . . . ?
C78' N5' C75' O41 138(3) . . . . ?
C75' N5' C76' C77' -97(4) . . . . ?
C78' N5' C76' C77' 127(3) . . . . ?
C75' N5' C78' C79' 88(3) . . . . ?
C76' N5' C78' C79' -133(3) . . . . ?
N1' C55' O37 Sm1 172.4(16) . . . . ?
N1 C55 O37 Sm1 154.3(18) . . . . ?
N3 C65 O39 Sm4 -148.2(19) . . . . ?
N3' C65' O39 Sm4 -179.6(14) . . . . ?
N5 C75 O41 Sm5 140(3) . . . . ?
N5' C75' O41 Sm5 144(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C4 H4 O17 0.93 2.49 3.380(9) 159.3 2_664
C4 H4 S5 0.93 2.92 3.566(8) 128.1 2_664
C16 H16 O33 0.93 2.56 3.443(9) 159.3 1_566
C21 H21 S1 0.93 2.85 3.451(7) 123.5 .
C28 H28 O40 0.93 2.64 3.410(8) 140.1 1_556
C34 H34 O8 0.93 2.54 3.404(8) 154.7 .
C34 H34 S2 0.93 2.97 3.520(7) 119.5 .
C40 H40 S6 0.93 2.83 3.512(7) 130.8 3_645
C46 H46 S4 0.93 2.89 3.330(7) 110.0 .
C52 H52 O31 0.93 2.55 3.411(8) 154.4 3_644
C59 H59A S5 0.96 2.96 3.67(3) 131.5 1_565
C55' H55' O9 0.93 2.36 2.91(2) 116.9 .
C57' H57D S1 0.96 2.74 3.45(4) 131.3 1_565
C59' H59D O17 0.96 2.55 3.40(3) 147.8 1_565
C65 H65 O22 0.93 2.49 3.01(2) 115.9 .
C69 H69A S8 0.96 2.71 3.63(3) 160.9 1_565
C67' H67D S7 0.96 3.03 3.68(3) 126.1 1_565
C67' H67E S8 0.96 2.83 3.45(3) 122.9 3_655
C72 H72A S6 0.96 2.86 3.811(16) 172.2 .
C79 H79C S2 0.96 2.79 3.52(7) 133.2 1_545
C75' H75' O8 0.93 2.38 2.95(2) 119.8 1_545
C77' H77D S5 0.96 2.93 3.78(3) 147.9 1_544
O19 H19A O35 0.84(3) 2.17(6) 2.750(7) 126(7) 1_566
O19 H19B O6 0.83(3) 2.35(7) 2.745(7) 109(6) .
O42 H42B O26 0.84(3) 2.20(3) 2.771(7) 125(3) 3_644
O44 H44A O43 0.85(3) 2.24(6) 2.905(7) 135(7) 2_664
O44 H44B O15 0.85(3) 2.09(5) 2.852(6) 149(7) 2_665
O42 H42A O30 0.86(3) 2.23(3) 2.829(7) 126(4) 3_644
C4 H4 O17 0.93 2.49 3.380(9) 159.3 2_664
C4 H4 S5 0.93 2.92 3.566(8) 128.1 2_664
C16 H16 O33 0.93 2.56 3.443(9) 159.3 1_566
C21 H21 S1 0.93 2.85 3.451(7) 123.5 .
C28 H28 O40 0.93 2.64 3.410(8) 140.1 1_556
C34 H34 O8 0.93 2.54 3.404(8) 154.7 .
C34 H34 S2 0.93 2.97 3.520(7) 119.5 .
C40 H40 S6 0.93 2.83 3.512(7) 130.8 3_645
C46 H46 S4 0.93 2.89 3.330(7) 110.0 .
C52 H52 O31 0.93 2.55 3.411(8) 154.4 3_644
C59 H59A S5 0.96 2.96 3.67(3) 131.5 1_565
C55' H55' O9 0.93 2.36 2.91(2) 116.9 .
C57' H57D S1 0.96 2.74 3.45(4) 131.3 1_565
C59' H59D O17 0.96 2.55 3.40(3) 147.8 1_565
C65 H65 O22 0.93 2.49 3.01(2) 115.9 .
C69 H69A S8 0.96 2.71 3.63(3) 160.9 1_565
C67' H67D S7 0.96 3.03 3.68(3) 126.1 1_565
C67' H67E S8 0.96 2.83 3.45(3) 122.9 3_655
C72 H72A S6 0.96 2.86 3.811(16) 172.2 .
C79 H79C S2 0.96 2.79 3.52(7) 133.2 1_545
C75' H75' O8 0.93 2.38 2.95(2) 119.8 1_545
C77' H77D S5 0.96 2.93 3.78(3) 147.9 1_544
O19 H19A O35 0.84(3) 2.17(6) 2.750(7) 126(7) 1_566
O19 H19B O6 0.83(3) 2.35(7) 2.745(7) 109(6) .
O42 H42B O26 0.84(3) 2.20(3) 2.771(7) 125(3) 3_644
O44 H44A O43 0.85(3) 2.24(6) 2.905(7) 135(7) 2_664
O44 H44B O15 0.85(3) 2.09(5) 2.852(6) 149(7) 2_665
O42 H42A O30 0.86(3) 2.23(3) 2.829(7) 126(4) 3_644

_refine_diff_density_max         0.953
_refine_diff_density_min         -1.406
_refine_diff_density_rms         0.110

# start Validation Reply Form
_vrf_PLAT220_NEW                 
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE:The diethyl formamide moieties in the structure are loosely
attached to the metal and are having large thermal disorder. This has led
to pronounced enhancement of thermal displacement parameters for these
moieties as compared to the rest of the structure. 
;
_vrf_PLAT222_NEW                 
;
PROBLEM: Large Non-Solvent  H     Uiso(max)/Uiso(min) ...        7.3 Ratio 
RESPONSE:The diethyl formamide moieties in the structure are loosely
attached to the metal and are having large thermal disorder. This has led
to pronounced enhancement of thermal displacement parameters for these
moieties as compared to the rest of the structure. 
;
# end Validation Reply Form



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

data_s4
_database_code_depnum_ccdc_archive 'CCDC 1442757'
_audit_update_record             
;
2015-12-16 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H47 Eu4 N3 O29 S6'
_chemical_formula_weight         1966.11

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.2547(5)
_cell_length_b                   17.5664(8)
_cell_length_c                   16.8496(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.473(2)
_cell_angle_gamma                90
_cell_volume                     3325.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9883
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      29.3

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_F_000             1908
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.994
_shelx_estimated_absorpt_T_min   0.502
_shelx_estimated_absorpt_T_max   0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38023
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.813
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             12956
_reflns_number_gt                12470
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+25.1797P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.219(16)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         12956
_refine_ls_number_parameters     855
_refine_ls_number_restraints     366
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0718
_refine_ls_wR_factor_gt          0.0710
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6296(12) -0.1380(8) 0.3591(9) 0.025(3) Uani 1 1 d . . . . .
C2 C 0.5737(13) -0.0666(7) 0.3302(7) 0.029(3) Uani 1 1 d . . . . .
C3 C 0.5819(17) -0.0328(9) 0.2579(9) 0.060(5) Uani 1 1 d . . . . .
H3 H 0.6190 -0.0548 0.2158 0.073 Uiso 1 1 calc R U . . .
C4 C 0.5269(16) 0.0401(9) 0.2546(9) 0.055(5) Uani 1 1 d . . . . .
H4 H 0.5253 0.0712 0.2099 0.067 Uiso 1 1 calc R U . . .
C5 C 0.4773(13) 0.0595(7) 0.3226(8) 0.028(3) Uani 1 1 d . . . . .
C6 C 0.4204(14) 0.1330(7) 0.3430(8) 0.025(3) Uani 1 1 d . . . . .
C7 C -0.1131(12) -0.1306(8) 0.4755(8) 0.025(3) Uani 1 1 d . . . . .
C8 C -0.0507(12) -0.0578(7) 0.4696(7) 0.027(3) Uani 1 1 d . . . . .
C9 C 0.0053(18) -0.0302(8) 0.4077(8) 0.059(5) Uani 1 1 d . . . . .
H9 H 0.0092 -0.0561 0.3597 0.071 Uiso 1 1 calc R U . . .
C10 C 0.0580(16) 0.0421(8) 0.4224(8) 0.055(5) Uani 1 1 d . . . . .
H10 H 0.1017 0.0683 0.3861 0.066 Uiso 1 1 calc R U . . .
C11 C 0.0367(12) 0.0682(7) 0.4960(7) 0.027(3) Uani 1 1 d . . . . .
C12 C 0.0772(10) 0.1418(7) 0.5309(8) 0.019(3) Uani 1 1 d . . . . .
C13 C 0.5757(12) -0.1242(7) 0.6770(8) 0.018(3) Uani 1 1 d . . . . .
C14 C 0.5301(13) -0.0474(7) 0.6518(8) 0.028(3) Uani 1 1 d . . . . .
C15 C 0.5546(16) -0.0095(8) 0.5856(8) 0.054(5) Uani 1 1 d . . . . .
H15 H 0.6086 -0.0267 0.5499 0.065 Uiso 1 1 calc R U . . .
C16 C 0.4897(17) 0.0591(9) 0.5756(9) 0.060(5) Uani 1 1 d . . . . .
H16 H 0.4938 0.0910 0.5318 0.072 Uiso 1 1 calc R U . . .
C17 C 0.4209(14) 0.0729(7) 0.6373(8) 0.032(3) Uani 1 1 d . . . . .
C18 C 0.3389(12) 0.1380(7) 0.6488(8) 0.022(3) Uani 1 1 d . . . . .
C19 C -0.1810(10) 0.6337(7) 0.8533(7) 0.017(3) Uani 1 1 d . . . . .
C20 C -0.1012(12) 0.5670(7) 0.8621(7) 0.023(3) Uani 1 1 d . . . . .
C21 C -0.0231(12) 0.5498(7) 0.9251(7) 0.034(3) Uani 1 1 d . . . . .
H21 H -0.0098 0.5809 0.9695 0.040 Uiso 1 1 calc R U . . .
C22 C 0.0335(12) 0.4810(7) 0.9151(7) 0.033(3) Uani 1 1 d . . . . .
H22 H 0.0893 0.4614 0.9527 0.040 Uiso 1 1 calc R U . . .
C23 C 0.0013(13) 0.4444(8) 0.8462(8) 0.029(3) Uani 1 1 d . . . . .
C24 C 0.0463(13) 0.3671(7) 0.8231(9) 0.021(3) Uani 1 1 d . . . . .
C25 C 0.5847(10) 0.6339(6) 0.9815(7) 0.017(2) Uani 1 1 d . . . . .
C26 C 0.5411(11) 0.5600(6) 1.0109(7) 0.022(3) Uani 1 1 d . . . . .
C27 C 0.5674(12) 0.5270(7) 1.0820(7) 0.032(3) Uani 1 1 d . . . . .
H27 H 0.6168 0.5492 1.1218 0.039 Uiso 1 1 calc R U . . .
C28 C 0.5124(13) 0.4548(7) 1.0901(8) 0.036(3) Uani 1 1 d . . . . .
H28 H 0.5235 0.4235 1.1345 0.043 Uiso 1 1 calc R U . . .
C29 C 0.4415(11) 0.4376(6) 1.0248(7) 0.020(2) Uani 1 1 d . . . . .
C30 C 0.3689(11) 0.3672(7) 1.0114(8) 0.020(3) Uani 1 1 d . . . . .
C31 C -0.0579(14) 0.6275(7) 1.1696(9) 0.022(3) Uani 1 1 d . . . . .
C32 C 0.0014(13) 0.5537(7) 1.1835(8) 0.027(3) Uani 1 1 d . . . . .
C33 C 0.0696(12) 0.5335(7) 1.2509(7) 0.034(3) Uani 1 1 d . . . . .
H33 H 0.0790 0.5641 1.2959 0.040 Uiso 1 1 calc R U . . .
C34 C 0.1230(14) 0.4622(7) 1.2443(8) 0.039(3) Uani 1 1 d . . . . .
H34 H 0.1716 0.4397 1.2843 0.047 Uiso 1 1 calc R U . . .
C35 C 0.0950(12) 0.4294(7) 1.1714(7) 0.023(3) Uani 1 1 d . . . . .
C36 C 0.1400(10) 0.3567(6) 1.1397(7) 0.016(2) Uani 1 1 d . . . . .
C37 C -0.1110(11) 0.2734(8) 0.9836(9) 0.046(3) Uani 1 1 d D U . . .
H37 H -0.0901 0.3246 0.9847 0.055 Uiso 1 1 calc R U . . .
C38 C -0.3170(18) 0.3159(13) 0.9669(14) 0.092(6) Uani 1 1 d D U . . .
H38A H -0.2851 0.3622 0.9911 0.110 Uiso 1 1 calc R U . . .
H38B H -0.3851 0.3006 0.9957 0.110 Uiso 1 1 calc R U . . .
C39 C -0.357(3) 0.332(2) 0.8820(16) 0.151(11) Uani 1 1 d D U . . .
H39A H -0.4166 0.3712 0.8802 0.227 Uiso 1 1 calc R U . . .
H39B H -0.2907 0.3481 0.8534 0.227 Uiso 1 1 calc R U . . .
H39C H -0.3907 0.2864 0.8580 0.227 Uiso 1 1 calc R U . . .
C40 C -0.267(2) 0.1766(12) 0.9787(15) 0.089(5) Uani 1 1 d D U . . .
H40A H -0.3461 0.1762 0.9989 0.106 Uiso 1 1 calc R U . . .
H40B H -0.2146 0.1495 1.0166 0.106 Uiso 1 1 calc R U . . .
C41 C -0.272(2) 0.1347(17) 0.9021(16) 0.122(9) Uani 1 1 d D U . . .
H41A H -0.2992 0.0837 0.9102 0.183 Uiso 1 1 calc R U . . .
H41B H -0.3255 0.1601 0.8643 0.183 Uiso 1 1 calc R U . . .
H41C H -0.1937 0.1333 0.8821 0.183 Uiso 1 1 calc R U . . .
C42 C 0.5948(15) 0.2807(12) 0.5092(14) 0.090(6) Uani 1 1 d D U . . .
H42 H 0.5784 0.3324 0.5038 0.108 Uiso 1 1 calc R U . . .
C43 C 0.743(3) 0.185(2) 0.520(2) 0.171(9) Uani 1 1 d D U . . .
H43A H 0.6934 0.1535 0.5519 0.205 Uiso 1 1 calc R U . . .
H43B H 0.8213 0.1827 0.5470 0.205 Uiso 1 1 calc R U . . .
C44 C 0.759(4) 0.133(3) 0.450(2) 0.232(16) Uani 1 1 d D U . . .
H44A H 0.7893 0.0850 0.4689 0.349 Uiso 1 1 calc R U . . .
H44B H 0.6841 0.1260 0.4210 0.349 Uiso 1 1 calc R U . . .
H44C H 0.8147 0.1559 0.4160 0.349 Uiso 1 1 calc R U . . .
C45 C 0.775(3) 0.318(2) 0.585(2) 0.172(9) Uani 1 1 d D U . . .
H45A H 0.7415 0.3686 0.5785 0.207 Uiso 1 1 calc R U . . .
H45B H 0.8567 0.3183 0.5695 0.207 Uiso 1 1 calc R U . . .
C46 C 0.766(4) 0.288(2) 0.670(2) 0.216(15) Uani 1 1 d D U . . .
H46A H 0.8102 0.3206 0.7069 0.324 Uiso 1 1 calc R U . . .
H46B H 0.6840 0.2871 0.6831 0.324 Uiso 1 1 calc R U . . .
H46C H 0.7980 0.2373 0.6742 0.324 Uiso 1 1 calc R U . . .
C47 C 0.668(2) 0.275(4) 1.224(4) 0.099(7) Uani 0.30(8) 1 d D U P A 1
H47 H 0.6436 0.3015 1.2683 0.118 Uiso 0.30(8) 1 calc R U P A 1
C47' C 0.6732(19) 0.2888(18) 1.190(3) 0.097(7) Uani 0.70(8) 1 d D U P A 2
H47' H 0.6682 0.3414 1.1841 0.116 Uiso 0.70(8) 1 calc R U P A 2
C48 C 0.830(3) 0.1891(18) 1.192(2) 0.161(8) Uani 1 1 d D U . . .
H48A H 0.9139 0.1962 1.1827 0.193 Uiso 1 1 calc R U . . .
H48B H 0.7893 0.1760 1.1416 0.193 Uiso 1 1 calc R U . . .
C49 C 0.818(4) 0.123(2) 1.250(2) 0.188(13) Uani 1 1 d D U . . .
H49A H 0.8513 0.0779 1.2283 0.282 Uiso 1 1 calc R U . . .
H49B H 0.8604 0.1352 1.2997 0.282 Uiso 1 1 calc R U . . .
H49C H 0.7358 0.1150 1.2586 0.282 Uiso 1 1 calc R U . . .
C50 C 0.873(2) 0.318(2) 1.246(2) 0.166(9) Uani 1 1 d D U . . .
H50A H 0.8639 0.3628 1.2128 0.199 Uiso 1 1 calc R U . . .
H50B H 0.9521 0.2977 1.2414 0.199 Uiso 1 1 calc R U . . .
C51 C 0.857(4) 0.339(3) 1.331(2) 0.226(15) Uani 1 1 d D U . . .
H51A H 0.9149 0.3768 1.3483 0.338 Uiso 1 1 calc R U . . .
H51B H 0.7783 0.3600 1.3359 0.338 Uiso 1 1 calc R U . . .
H51C H 0.8662 0.2950 1.3644 0.338 Uiso 1 1 calc R U . . .
N1 N -0.2263(9) 0.2562(10) 0.9744(8) 0.067(3) Uani 1 1 d D U . . .
N2 N 0.7038(17) 0.2616(17) 0.5404(14) 0.138(6) Uani 1 1 d D U . . .
N3 N 0.7826(16) 0.2602(15) 1.2201(13) 0.132(5) Uani 1 1 d D U . . .
O1 O 0.6807(8) -0.1749(5) 0.3072(5) 0.029(2) Uani 1 1 d . . . . .
O2 O 0.6255(8) -0.1538(5) 0.4310(5) 0.0299(19) Uani 1 1 d . . . . .
O3 O 0.4440(8) 0.1877(4) 0.2965(5) 0.0299(19) Uani 1 1 d . . . . .
O4 O 0.3628(9) 0.1381(5) 0.4021(6) 0.035(2) Uani 1 1 d . . . . .
O5 O -0.1074(9) -0.1759(5) 0.4166(5) 0.031(2) Uani 1 1 d . . . . .
O6 O -0.1644(8) -0.1442(5) 0.5373(5) 0.031(2) Uani 1 1 d . . . . .
O7 O 0.1342(8) 0.1841(5) 0.4848(5) 0.032(2) Uani 1 1 d . . . . .
O8 O 0.0557(8) 0.1574(5) 0.6009(5) 0.028(2) Uani 1 1 d . . . . .
O9 O 0.6265(10) -0.1606(5) 0.6266(6) 0.039(3) Uani 1 1 d . . . . .
O10 O 0.5615(8) -0.1445(5) 0.7459(5) 0.033(2) Uani 1 1 d . . . . .
O11 O 0.3204(8) 0.1851(5) 0.5935(5) 0.0288(18) Uani 1 1 d . . . . .
O12 O 0.2900(9) 0.1421(5) 0.7133(6) 0.036(2) Uani 1 1 d . . . . .
O13 O -0.2388(8) 0.6442(5) 0.7883(5) 0.0268(18) Uani 1 1 d . . . . .
O14 O -0.1883(7) 0.6779(4) 0.9119(5) 0.0217(16) Uani 1 1 d . . . . .
O15 O 0.0521(9) 0.3510(5) 0.7508(5) 0.029(2) Uani 1 1 d . . . . .
O16 O 0.0745(8) 0.3259(5) 0.8793(5) 0.029(2) Uani 1 1 d . . . . .
O17 O 0.6439(7) 0.6745(5) 1.0311(5) 0.0236(18) Uani 1 1 d . . . . .
O18 O 0.5608(7) 0.6502(4) 0.9099(5) 0.0238(17) Uani 1 1 d . . . . .
O19 O 0.3711(7) 0.3178(4) 1.0654(5) 0.0249(17) Uani 1 1 d . . . . .
O20 O 0.3090(8) 0.3601(5) 0.9472(5) 0.030(2) Uani 1 1 d . . . . .
O21 O -0.1157(8) 0.6379(5) 1.1032(5) 0.0270(19) Uani 1 1 d . . . . .
O22 O -0.0470(8) 0.6762(5) 1.2236(5) 0.0253(19) Uani 1 1 d . . . . .
O23 O 0.1197(8) 0.3426(4) 1.0677(5) 0.0266(18) Uani 1 1 d . . . . .
O24 O 0.2013(7) 0.3150(5) 1.1897(5) 0.0236(18) Uani 1 1 d . . . . .
O25 O 0.2766(5) 0.2492(6) 0.8300(3) 0.0199(13) Uani 1 1 d . . . . .
O26 O -0.0319(7) 0.2272(5) 0.9905(6) 0.040(2) Uani 1 1 d D U . . .
O27 O 0.5176(7) 0.2378(8) 0.4880(5) 0.047(2) Uani 1 1 d D U . . .
O28 O 0.5915(8) 0.2560(10) 1.1730(6) 0.057(3) Uani 1 1 d D U . . .
O29 O 0.1708(7) 0.2454(8) 0.3386(4) 0.0325(16) Uani 1 1 d D . . . .
H29A H 0.158(13) 0.202(4) 0.319(7) 0.039 Uiso 1 1 d D U . . .
H29B H 0.178(13) 0.279(5) 0.303(6) 0.039 Uiso 1 1 d D U . . .
S1 S 0.4943(4) -0.01089(19) 0.3920(2) 0.0408(9) Uani 1 1 d . . . . .
S2 S -0.0428(3) 0.00510(18) 0.54777(18) 0.0318(7) Uani 1 1 d . . . . .
S3 S 0.4331(3) 0.00234(19) 0.7072(2) 0.0388(9) Uani 1 1 d . . . . .
S4 S -0.1011(3) 0.49765(17) 0.78948(18) 0.0299(7) Uani 1 1 d . . . . .
S5 S 0.4432(3) 0.50615(16) 0.95282(17) 0.0246(6) Uani 1 1 d . . . . .
S6 S 0.0041(3) 0.48578(17) 1.11203(18) 0.0295(7) Uani 1 1 d . . . . .
Eu1 Eu 0.30455(4) 0.25448(3) 0.46661(3) 0.01497(10) Uani 1 1 d . . . . .
Eu2 Eu 0.15232(4) 0.24679(4) 0.68949(2) 0.01308(9) Uani 1 1 d . . . . .
Eu3 Eu 0.17831(3) 0.24910(4) 0.96952(2) 0.01364(9) Uani 1 1 d . . . . .
Eu4 Eu 0.37964(4) 0.24515(3) 1.17997(2) 0.01496(10) Uani 1 1 d 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
C1 O2 1.247(17) . ?
C1 O1 1.255(16) . ?
C1 C2 1.473(18) . ?
C2 C3 1.363(18) . ?
C2 S1 1.718(12) . ?
C3 C4 1.421(18) . ?
C3 H3 0.9300 . ?
C4 C5 1.349(19) . ?
C4 H4 0.9300 . ?
C5 C6 1.490(17) . ?
C5 S1 1.705(12) . ?
C6 O4 1.224(17) . ?
C6 O3 1.278(16) . ?
C7 O6 1.244(15) . ?
C7 O5 1.278(16) . ?
C7 C8 1.465(17) . ?
C7 Eu1 3.150(13) 2_546 ?
C8 C9 1.343(18) . ?
C8 S2 1.717(11) . ?
C9 C10 1.417(18) . ?
C9 H9 0.9300 . ?
C10 C11 1.357(17) . ?
C10 H10 0.9300 . ?
C11 C12 1.481(16) . ?
C11 S2 1.699(12) . ?
C12 O8 1.250(15) . ?
C12 O7 1.275(15) . ?
C13 O9 1.232(15) . ?
C13 O10 1.235(15) . ?
C13 C14 1.496(17) . ?
C14 C15 1.342(18) . ?
C14 S3 1.717(13) . ?
C15 C16 1.414(18) . ?
C15 H15 0.9300 . ?
C16 C17 1.355(19) . ?
C16 H16 0.9300 . ?
C17 C18 1.489(17) . ?
C17 S3 1.710(13) . ?
C18 O12 1.249(16) . ?
C18 O11 1.255(15) . ?
C18 Eu2 2.951(13) . ?
C19 O13 1.253(14) . ?
C19 O14 1.264(14) . ?
C19 C20 1.478(16) . ?
C19 Eu4 2.999(12) 2_557 ?
C20 C21 1.371(17) . ?
C20 S4 1.726(12) . ?
C21 C22 1.382(17) . ?
C21 H21 0.9300 . ?
C22 C23 1.357(18) . ?
C22 H22 0.9300 . ?
C23 C24 1.509(17) . ?
C23 S4 1.728(13) . ?
C24 O16 1.218(16) . ?
C24 O15 1.257(16) . ?
C25 O18 1.254(14) . ?
C25 O17 1.258(14) . ?
C25 C26 1.484(15) . ?
C26 C27 1.348(17) . ?
C26 S5 1.713(11) . ?
C27 C28 1.421(17) . ?
C27 H27 0.9300 . ?
C28 C29 1.353(17) . ?
C28 H28 0.9300 . ?
C29 C30 1.492(16) . ?
C29 S5 1.711(11) . ?
C30 O20 1.245(15) . ?
C30 O19 1.257(14) . ?
C30 Eu3 3.036(12) . ?
C31 O22 1.249(16) . ?
C31 O21 1.273(17) . ?
C31 C32 1.469(18) . ?
C32 C33 1.378(17) . ?
C32 S6 1.697(13) . ?
C33 C34 1.396(17) . ?
C33 H33 0.9300 . ?
C34 C35 1.375(17) . ?
C34 H34 0.9300 . ?
C35 C36 1.485(16) . ?
C35 S6 1.705(12) . ?
C36 O23 1.246(14) . ?
C36 O24 1.286(14) . ?
C37 O26 1.204(13) . ?
C37 N1 1.332(15) . ?
C37 H37 0.9300 . ?
C38 N1 1.463(19) . ?
C38 C39 1.50(2) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 N1 1.48(2) . ?
C40 C41 1.48(2) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 O27 1.189(17) . ?
C42 N2 1.35(2) . ?
C42 H42 0.9300 . ?
C43 N2 1.47(2) . ?
C43 C44 1.50(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 N2 1.45(2) . ?
C45 C46 1.54(2) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 O28 1.23(3) . ?
C47 N3 1.33(2) . ?
C47 H47 0.9300 . ?
C47' O28 1.110(19) . ?
C47' N3 1.40(2) . ?
C47' H47' 0.9300 . ?
C48 N3 1.45(2) . ?
C48 C49 1.53(3) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 N3 1.48(2) . ?
C50 C51 1.50(3) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
O1 Eu2 2.327(8) 2_646 ?
O2 Eu1 2.454(8) 2_646 ?
O3 Eu4 2.286(8) 1_554 ?
O4 Eu1 2.424(9) . ?
O5 Eu2 2.277(8) 2_546 ?
O6 Eu1 2.376(8) 2_546 ?
O7 Eu1 2.318(8) . ?
O8 Eu2 2.382(8) . ?
O9 Eu1 2.332(9) 2_646 ?
O10 Eu4 2.378(8) 2_647 ?
O11 Eu1 2.458(8) . ?
O11 Eu2 2.782(9) . ?
O12 Eu2 2.422(9) . ?
O13 Eu4 2.459(8) 2_557 ?
O14 Eu3 2.353(7) 2_557 ?
O14 Eu4 2.833(8) 2_557 ?
O15 Eu2 2.414(8) . ?
O16 Eu3 2.298(8) . ?
O17 Eu3 2.392(7) 2_657 ?
O18 Eu4 2.376(7) 2_657 ?
O19 Eu4 2.311(8) . ?
O19 Eu3 2.890(8) . ?
O20 Eu3 2.485(8) . ?
O21 Eu3 2.390(8) 2_557 ?
O22 Eu2 2.302(8) 2_557 ?
O23 Eu3 2.449(8) . ?
O24 Eu4 2.367(7) . ?
O25 Eu3 2.657(5) . ?
O25 Eu2 2.677(6) . ?
O26 Eu3 2.444(8) . ?
O27 Eu1 2.420(8) . ?
O28 Eu4 2.402(8) . ?
O29 Eu1 2.560(7) . ?
O29 H29A 0.85(3) . ?
O29 H29B 0.85(3) . ?
Eu1 O9 2.332(9) 2_656 ?
Eu1 O6 2.376(8) 2_556 ?
Eu1 O2 2.454(8) 2_656 ?
Eu1 C7 3.150(13) 2_556 ?
Eu1 Eu2 4.2233(6) . ?
Eu2 O5 2.277(8) 2_556 ?
Eu2 O22 2.302(8) 2_547 ?
Eu2 O1 2.327(8) 2_656 ?
Eu3 O14 2.353(7) 2_547 ?
Eu3 O21 2.390(8) 2_547 ?
Eu3 O17 2.392(7) 2_647 ?
Eu3 Eu4 4.0915(6) . ?
Eu4 O3 2.286(8) 1_556 ?
Eu4 O18 2.376(7) 2_647 ?
Eu4 O10 2.378(8) 2_657 ?
Eu4 O13 2.459(8) 2_547 ?
Eu4 O14 2.833(8) 2_547 ?
Eu4 C19 2.999(12) 2_547 ?

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 C1 O1 127.4(12) . . ?
O2 C1 C2 118.1(11) . . ?
O1 C1 C2 114.5(13) . . ?
C3 C2 C1 128.0(12) . . ?
C3 C2 S1 111.0(10) . . ?
C1 C2 S1 120.8(10) . . ?
C2 C3 C4 112.0(13) . . ?
C2 C3 H3 124.0 . . ?
C4 C3 H3 124.0 . . ?
C5 C4 C3 113.3(13) . . ?
C5 C4 H4 123.3 . . ?
C3 C4 H4 123.3 . . ?
C4 C5 C6 128.4(12) . . ?
C4 C5 S1 111.3(10) . . ?
C6 C5 S1 120.1(10) . . ?
O4 C6 O3 125.7(12) . . ?
O4 C6 C5 120.5(12) . . ?
O3 C6 C5 113.7(12) . . ?
O6 C7 O5 125.3(12) . . ?
O6 C7 C8 118.3(12) . . ?
O5 C7 C8 116.4(11) . . ?
O6 C7 Eu1 42.0(6) . 2_546 ?
O5 C7 Eu1 84.7(7) . 2_546 ?
C8 C7 Eu1 156.9(9) . 2_546 ?
C9 C8 C7 128.1(11) . . ?
C9 C8 S2 111.1(9) . . ?
C7 C8 S2 120.8(9) . . ?
C8 C9 C10 113.4(12) . . ?
C8 C9 H9 123.3 . . ?
C10 C9 H9 123.3 . . ?
C11 C10 C9 111.6(12) . . ?
C11 C10 H10 124.2 . . ?
C9 C10 H10 124.2 . . ?
C10 C11 C12 126.2(11) . . ?
C10 C11 S2 112.1(9) . . ?
C12 C11 S2 121.7(9) . . ?
O8 C12 O7 125.5(11) . . ?
O8 C12 C11 119.6(11) . . ?
O7 C12 C11 114.9(11) . . ?
O9 C13 O10 126.1(12) . . ?
O9 C13 C14 116.1(12) . . ?
O10 C13 C14 117.8(11) . . ?
C15 C14 C13 126.7(12) . . ?
C15 C14 S3 111.7(10) . . ?
C13 C14 S3 121.6(10) . . ?
C14 C15 C16 113.0(13) . . ?
C14 C15 H15 123.5 . . ?
C16 C15 H15 123.5 . . ?
C17 C16 C15 112.2(13) . . ?
C17 C16 H16 123.9 . . ?
C15 C16 H16 123.9 . . ?
C16 C17 C18 128.7(12) . . ?
C16 C17 S3 111.8(10) . . ?
C18 C17 S3 119.4(10) . . ?
O12 C18 O11 123.1(12) . . ?
O12 C18 C17 117.9(11) . . ?
O11 C18 C17 119.0(12) . . ?
O12 C18 Eu2 53.4(6) . . ?
O11 C18 Eu2 69.9(7) . . ?
C17 C18 Eu2 169.4(10) . . ?
O13 C19 O14 122.6(11) . . ?
O13 C19 C20 118.9(11) . . ?
O14 C19 C20 118.5(11) . . ?
O13 C19 Eu4 53.1(6) . 2_557 ?
O14 C19 Eu4 70.2(6) . 2_557 ?
C20 C19 Eu4 167.9(8) . 2_557 ?
C21 C20 C19 127.5(11) . . ?
C21 C20 S4 111.5(9) . . ?
C19 C20 S4 121.0(9) . . ?
C20 C21 C22 112.1(11) . . ?
C20 C21 H21 123.9 . . ?
C22 C21 H21 123.9 . . ?
C23 C22 C21 114.7(12) . . ?
C23 C22 H22 122.7 . . ?
C21 C22 H22 122.7 . . ?
C22 C23 C24 124.8(12) . . ?
C22 C23 S4 110.6(10) . . ?
C24 C23 S4 124.6(11) . . ?
O16 C24 O15 126.4(12) . . ?
O16 C24 C23 114.2(12) . . ?
O15 C24 C23 119.4(12) . . ?
O18 C25 O17 125.8(10) . . ?
O18 C25 C26 117.7(10) . . ?
O17 C25 C26 116.6(11) . . ?
C27 C26 C25 127.9(11) . . ?
C27 C26 S5 111.7(9) . . ?
C25 C26 S5 120.5(9) . . ?
C26 C27 C28 113.3(11) . . ?
C26 C27 H27 123.3 . . ?
C28 C27 H27 123.3 . . ?
C29 C28 C27 111.1(11) . . ?
C29 C28 H28 124.5 . . ?
C27 C28 H28 124.5 . . ?
C28 C29 C30 126.8(11) . . ?
C28 C29 S5 112.8(9) . . ?
C30 C29 S5 120.3(9) . . ?
O20 C30 O19 123.1(11) . . ?
O20 C30 C29 118.5(10) . . ?
O19 C30 C29 118.4(11) . . ?
O20 C30 Eu3 52.6(6) . . ?
O19 C30 Eu3 71.3(6) . . ?
C29 C30 Eu3 167.0(8) . . ?
O22 C31 O21 124.3(12) . . ?
O22 C31 C32 117.7(13) . . ?
O21 C31 C32 118.0(12) . . ?
C33 C32 C31 125.7(12) . . ?
C33 C32 S6 111.7(9) . . ?
C31 C32 S6 122.4(11) . . ?
C32 C33 C34 112.7(11) . . ?
C32 C33 H33 123.6 . . ?
C34 C33 H33 123.6 . . ?
C35 C34 C33 111.8(11) . . ?
C35 C34 H34 124.1 . . ?
C33 C34 H34 124.1 . . ?
C34 C35 C36 128.2(11) . . ?
C34 C35 S6 112.1(9) . . ?
C36 C35 S6 119.6(9) . . ?
O23 C36 O24 125.8(10) . . ?
O23 C36 C35 118.4(10) . . ?
O24 C36 C35 115.7(11) . . ?
O26 C37 N1 124.6(14) . . ?
O26 C37 H37 117.7 . . ?
N1 C37 H37 117.7 . . ?
N1 C38 C39 113(2) . . ?
N1 C38 H38A 109.0 . . ?
C39 C38 H38A 109.0 . . ?
N1 C38 H38B 109.0 . . ?
C39 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N1 C40 C41 115(2) . . ?
N1 C40 H40A 108.5 . . ?
C41 C40 H40A 108.5 . . ?
N1 C40 H40B 108.5 . . ?
C41 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O27 C42 N2 126(2) . . ?
O27 C42 H42 116.9 . . ?
N2 C42 H42 116.9 . . ?
N2 C43 C44 142(4) . . ?
N2 C43 H43A 101.4 . . ?
C44 C43 H43A 101.4 . . ?
N2 C43 H43B 101.4 . . ?
C44 C43 H43B 101.4 . . ?
H43A C43 H43B 104.6 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N2 C45 C46 101(3) . . ?
N2 C45 H45A 111.7 . . ?
C46 C45 H45A 111.7 . . ?
N2 C45 H45B 111.7 . . ?
C46 C45 H45B 111.7 . . ?
H45A C45 H45B 109.4 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O28 C47 N3 123(3) . . ?
O28 C47 H47 118.3 . . ?
N3 C47 H47 118.3 . . ?
O28 C47' N3 127(3) . . ?
O28 C47' H47' 116.3 . . ?
N3 C47' H47' 116.3 . . ?
N3 C48 C49 113(3) . . ?
N3 C48 H48A 108.9 . . ?
C49 C48 H48A 108.9 . . ?
N3 C48 H48B 108.9 . . ?
C49 C48 H48B 108.9 . . ?
H48A C48 H48B 107.7 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N3 C50 C51 110(3) . . ?
N3 C50 H50A 109.8 . . ?
C51 C50 H50A 109.8 . . ?
N3 C50 H50B 109.8 . . ?
C51 C50 H50B 109.8 . . ?
H50A C50 H50B 108.2 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C37 N1 C38 121.2(17) . . ?
C37 N1 C40 120.9(15) . . ?
C38 N1 C40 117.7(15) . . ?
C42 N2 C45 120(3) . . ?
C42 N2 C43 114(3) . . ?
C45 N2 C43 126(3) . . ?
C47 N3 C48 125(3) . . ?
C47' N3 C48 122(3) . . ?
C47 N3 C50 120(3) . . ?
C47' N3 C50 116(2) . . ?
C48 N3 C50 115(2) . . ?
C1 O1 Eu2 133.8(9) . 2_646 ?
C1 O2 Eu1 143.1(8) . 2_646 ?
C6 O3 Eu4 142.4(8) . 1_554 ?
C6 O4 Eu1 126.7(9) . . ?
C7 O5 Eu2 164.3(9) . 2_546 ?
C7 O6 Eu1 117.5(8) . 2_546 ?
C12 O7 Eu1 147.4(8) . . ?
C12 O8 Eu2 129.0(7) . . ?
C13 O9 Eu1 169.7(10) . 2_646 ?
C13 O10 Eu4 133.0(8) . 2_647 ?
C18 O11 Eu1 166.8(9) . . ?
C18 O11 Eu2 85.0(8) . . ?
Eu1 O11 Eu2 107.3(3) . . ?
C18 O12 Eu2 102.2(8) . . ?
C19 O13 Eu4 102.9(7) . 2_557 ?
C19 O14 Eu3 171.2(8) . 2_557 ?
C19 O14 Eu4 85.0(7) . 2_557 ?
Eu3 O14 Eu4 103.8(3) 2_557 2_557 ?
C24 O15 Eu2 129.7(8) . . ?
C24 O16 Eu3 163.9(9) . . ?
C25 O17 Eu3 135.8(7) . 2_657 ?
C25 O18 Eu4 136.1(7) . 2_657 ?
C30 O19 Eu4 169.8(8) . . ?
C30 O19 Eu3 84.4(7) . . ?
Eu4 O19 Eu3 103.2(3) . . ?
C30 O20 Eu3 103.9(7) . . ?
C31 O21 Eu3 133.4(8) . 2_557 ?
C31 O22 Eu2 143.2(9) . 2_557 ?
C36 O23 Eu3 138.6(7) . . ?
C36 O24 Eu4 132.3(7) . . ?
Eu3 O25 Eu2 124.0(2) . . ?
C37 O26 Eu3 126.6(8) . . ?
C42 O27 Eu1 131.9(12) . . ?
C47' O28 Eu4 147(2) . . ?
C47 O28 Eu4 130(3) . . ?
Eu1 O29 H29A 118(10) . . ?
Eu1 O29 H29B 118(10) . . ?
H29A O29 H29B 112(5) . . ?
C5 S1 C2 92.2(6) . . ?
C11 S2 C8 91.7(5) . . ?
C17 S3 C14 91.2(6) . . ?
C20 S4 C23 91.1(6) . . ?
C29 S5 C26 91.0(5) . . ?
C32 S6 C35 91.6(6) . . ?
O7 Eu1 O9 137.9(4) . 2_656 ?
O7 Eu1 O6 81.4(3) . 2_556 ?
O9 Eu1 O6 75.5(3) 2_656 2_556 ?
O7 Eu1 O27 137.3(4) . . ?
O9 Eu1 O27 79.1(4) 2_656 . ?
O6 Eu1 O27 138.1(4) 2_556 . ?
O7 Eu1 O4 81.8(3) . . ?
O9 Eu1 O4 97.3(4) 2_656 . ?
O6 Eu1 O4 144.7(3) 2_556 . ?
O27 Eu1 O4 70.9(4) . . ?
O7 Eu1 O2 119.4(3) . 2_656 ?
O9 Eu1 O2 87.0(3) 2_656 2_656 ?
O6 Eu1 O2 73.3(3) 2_556 2_656 ?
O27 Eu1 O2 72.7(3) . 2_656 ?
O4 Eu1 O2 141.7(3) . 2_656 ?
O7 Eu1 O11 68.7(3) . . ?
O9 Eu1 O11 153.3(4) 2_656 . ?
O6 Eu1 O11 114.1(3) 2_556 . ?
O27 Eu1 O11 78.0(3) . . ?
O4 Eu1 O11 88.0(3) . . ?
O2 Eu1 O11 73.2(3) 2_656 . ?
O7 Eu1 O29 68.2(3) . . ?
O9 Eu1 O29 71.0(4) 2_656 . ?
O6 Eu1 O29 70.6(3) 2_556 . ?
O27 Eu1 O29 130.2(3) . . ?
O4 Eu1 O29 74.4(4) . . ?
O2 Eu1 O29 141.3(4) 2_656 . ?
O11 Eu1 O29 135.2(3) . . ?
O7 Eu1 C7 73.4(3) . 2_556 ?
O9 Eu1 C7 93.5(4) 2_656 2_556 ?
O6 Eu1 C7 20.5(3) 2_556 2_556 ?
O27 Eu1 C7 136.2(4) . 2_556 ?
O4 Eu1 C7 152.6(4) . 2_556 ?
O2 Eu1 C7 63.8(3) 2_656 2_556 ?
O11 Eu1 C7 93.6(3) . 2_556 ?
O29 Eu1 C7 85.6(3) . 2_556 ?
O7 Eu1 Eu2 58.8(2) . . ?
O9 Eu1 Eu2 142.1(2) 2_656 . ?
O6 Eu1 Eu2 75.2(2) 2_556 . ?
O27 Eu1 Eu2 108.4(2) . . ?
O4 Eu1 Eu2 120.5(2) . . ?
O2 Eu1 Eu2 61.73(19) 2_656 . ?
O11 Eu1 Eu2 39.0(2) . . ?
O29 Eu1 Eu2 119.86(16) . . ?
C7 Eu1 Eu2 54.8(2) 2_556 . ?
O5 Eu2 O22 136.3(3) 2_556 2_547 ?
O5 Eu2 O1 78.8(3) 2_556 2_656 ?
O22 Eu2 O1 138.6(3) 2_547 2_656 ?
O5 Eu2 O8 80.2(3) 2_556 . ?
O22 Eu2 O8 79.1(3) 2_547 . ?
O1 Eu2 O8 137.9(3) 2_656 . ?
O5 Eu2 O15 78.3(3) 2_556 . ?
O22 Eu2 O15 82.2(3) 2_547 . ?
O1 Eu2 O15 86.5(3) 2_656 . ?
O8 Eu2 O15 124.0(3) . . ?
O5 Eu2 O12 133.8(3) 2_556 . ?
O22 Eu2 O12 80.5(3) 2_547 . ?
O1 Eu2 O12 86.4(4) 2_656 . ?
O8 Eu2 O12 82.4(3) . . ?
O15 Eu2 O12 144.6(3) . . ?
O5 Eu2 O25 139.9(3) 2_556 . ?
O22 Eu2 O25 73.0(3) 2_547 . ?
O1 Eu2 O25 65.9(3) 2_656 . ?
O8 Eu2 O25 139.3(3) . . ?
O15 Eu2 O25 80.9(3) . . ?
O12 Eu2 O25 64.6(3) . . ?
O5 Eu2 O11 84.4(3) 2_556 . ?
O22 Eu2 O11 123.7(3) 2_547 . ?
O1 Eu2 O11 70.6(3) 2_656 . ?
O8 Eu2 O11 71.3(3) . . ?
O15 Eu2 O11 153.6(3) . . ?
O12 Eu2 O11 49.5(3) . . ?
O25 Eu2 O11 100.6(2) . . ?
O5 Eu2 C18 109.3(4) 2_556 . ?
O22 Eu2 C18 101.5(3) 2_547 . ?
O1 Eu2 C18 78.7(4) 2_656 . ?
O8 Eu2 C18 74.5(3) . . ?
O15 Eu2 C18 161.4(4) . . ?
O12 Eu2 C18 24.4(3) . . ?
O25 Eu2 C18 82.8(3) . . ?
O11 Eu2 C18 25.1(3) . . ?
O5 Eu2 Eu1 50.6(2) 2_556 . ?
O22 Eu2 Eu1 146.7(2) 2_547 . ?
O1 Eu2 Eu1 68.4(2) 2_656 . ?
O8 Eu2 Eu1 70.0(2) . . ?
O15 Eu2 Eu1 125.5(2) . . ?
O12 Eu2 Eu1 83.2(2) . . ?
O25 Eu2 Eu1 124.59(12) . . ?
O11 Eu2 Eu1 33.76(16) . . ?
C18 Eu2 Eu1 58.8(3) . . ?
O16 Eu3 O14 150.4(3) . 2_547 ?
O16 Eu3 O21 91.1(3) . 2_547 ?
O14 Eu3 O21 89.9(3) 2_547 2_547 ?
O16 Eu3 O17 135.3(3) . 2_647 ?
O14 Eu3 O17 73.5(3) 2_547 2_647 ?
O21 Eu3 O17 76.7(3) 2_547 2_647 ?
O16 Eu3 O26 74.3(3) . . ?
O14 Eu3 O26 77.9(3) 2_547 . ?
O21 Eu3 O26 71.8(3) 2_547 . ?
O17 Eu3 O26 137.0(3) 2_647 . ?
O16 Eu3 O23 84.6(3) . . ?
O14 Eu3 O23 77.5(3) 2_547 . ?
O21 Eu3 O23 144.2(3) 2_547 . ?
O17 Eu3 O23 129.0(3) 2_647 . ?
O26 Eu3 O23 72.8(3) . . ?
O16 Eu3 O20 73.8(3) . . ?
O14 Eu3 O20 123.2(3) 2_547 . ?
O21 Eu3 O20 136.3(3) 2_547 . ?
O17 Eu3 O20 85.8(3) 2_647 . ?
O26 Eu3 O20 137.1(3) . . ?
O23 Eu3 O20 76.3(3) . . ?
O16 Eu3 O25 68.7(3) . . ?
O14 Eu3 O25 138.6(3) 2_547 . ?
O21 Eu3 O25 70.9(3) 2_547 . ?
O17 Eu3 O25 66.6(3) 2_647 . ?
O26 Eu3 O25 125.9(3) . . ?
O23 Eu3 O25 137.8(3) . . ?
O20 Eu3 O25 65.4(3) . . ?
O16 Eu3 O19 117.3(3) . . ?
O14 Eu3 O19 75.6(2) 2_547 . ?
O21 Eu3 O19 144.7(3) 2_547 . ?
O17 Eu3 O19 68.4(3) 2_647 . ?
O26 Eu3 O19 133.3(3) . . ?
O23 Eu3 O19 64.3(3) . . ?
O20 Eu3 O19 47.6(3) . . ?
O25 Eu3 O19 98.9(2) . . ?
O16 Eu3 C30 94.4(3) . . ?
O14 Eu3 C30 99.7(3) 2_547 . ?
O21 Eu3 C30 149.3(3) 2_547 . ?
O17 Eu3 C30 78.2(3) 2_647 . ?
O26 Eu3 C30 138.6(3) . . ?
O23 Eu3 C30 66.5(3) . . ?
O20 Eu3 C30 23.5(3) . . ?
O25 Eu3 C30 83.0(3) . . ?
O19 Eu3 C30 24.3(3) . . ?
O16 Eu3 Eu4 144.7(2) . . ?
O14 Eu3 Eu4 42.25(19) 2_547 . ?
O21 Eu3 Eu4 124.1(2) 2_547 . ?
O17 Eu3 Eu4 64.8(2) 2_647 . ?
O26 Eu3 Eu4 111.3(2) . . ?
O23 Eu3 Eu4 65.41(19) . . ?
O20 Eu3 Eu4 81.0(2) . . ?
O25 Eu3 Eu4 121.87(12) . . ?
O19 Eu3 Eu4 33.36(15) . . ?
C30 Eu3 Eu4 57.6(2) . . ?
O3 Eu4 O19 163.0(3) 1_556 . ?
O3 Eu4 O24 113.3(3) 1_556 . ?
O19 Eu4 O24 77.3(3) . . ?
O3 Eu4 O18 98.6(3) 1_556 2_647 ?
O19 Eu4 O18 81.6(3) . 2_647 ?
O24 Eu4 O18 133.0(3) . 2_647 ?
O3 Eu4 O10 81.1(3) 1_556 2_657 ?
O19 Eu4 O10 89.1(3) . 2_657 ?
O24 Eu4 O10 75.6(3) . 2_657 ?
O18 Eu4 O10 145.7(3) 2_647 2_657 ?
O3 Eu4 O28 79.2(4) 1_556 . ?
O19 Eu4 O28 84.7(4) . . ?
O24 Eu4 O28 144.2(5) . . ?
O18 Eu4 O28 72.8(4) 2_647 . ?
O10 Eu4 O28 73.5(4) 2_657 . ?
O3 Eu4 O13 70.7(3) 1_556 2_547 ?
O19 Eu4 O13 125.8(3) . 2_547 ?
O24 Eu4 O13 78.4(3) . 2_547 ?
O18 Eu4 O13 80.9(3) 2_647 2_547 ?
O10 Eu4 O13 129.5(3) 2_657 2_547 ?
O28 Eu4 O13 136.2(4) . 2_547 ?
O3 Eu4 O14 118.4(3) 1_556 2_547 ?
O19 Eu4 O14 77.4(2) . 2_547 ?
O24 Eu4 O14 68.6(3) . 2_547 ?
O18 Eu4 O14 66.0(2) 2_647 2_547 ?
O10 Eu4 O14 143.6(3) 2_657 2_547 ?
O28 Eu4 O14 136.9(3) . 2_547 ?
O13 Eu4 O14 48.7(2) 2_547 2_547 ?
O3 Eu4 C19 93.8(3) 1_556 2_547 ?
O19 Eu4 C19 102.2(3) . 2_547 ?
O24 Eu4 C19 74.1(3) . 2_547 ?
O18 Eu4 C19 70.0(3) 2_647 2_547 ?
O10 Eu4 C19 144.2(3) 2_657 2_547 ?
O28 Eu4 C19 140.7(4) . 2_547 ?
O13 Eu4 C19 24.0(3) 2_547 2_547 ?
O14 Eu4 C19 24.8(3) 2_547 2_547 ?
O3 Eu4 Eu3 151.9(2) 1_556 . ?
O19 Eu4 Eu3 43.4(2) . . ?
O24 Eu4 Eu3 67.91(19) . . ?
O18 Eu4 Eu3 67.83(19) 2_647 . ?
O10 Eu4 Eu3 124.3(2) 2_657 . ?
O28 Eu4 Eu3 117.1(2) . . ?
O13 Eu4 Eu3 82.55(19) 2_547 . ?
O14 Eu4 Eu3 33.96(14) 2_547 . ?
C19 Eu4 Eu3 58.8(2) 2_547 . ?

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
O2 C1 C2 C3 169.8(17) . . . . ?
O1 C1 C2 C3 -8(2) . . . . ?
O2 C1 C2 S1 -5(2) . . . . ?
O1 C1 C2 S1 177.2(11) . . . . ?
C1 C2 C3 C4 -173.3(16) . . . . ?
S1 C2 C3 C4 2(2) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C3 C4 C5 C6 175.1(16) . . . . ?
C3 C4 C5 S1 -1(2) . . . . ?
C4 C5 C6 O4 168.4(17) . . . . ?
S1 C5 C6 O4 -16(2) . . . . ?
C4 C5 C6 O3 -15(2) . . . . ?
S1 C5 C6 O3 160.3(10) . . . . ?
O6 C7 C8 C9 -176.8(17) . . . . ?
O5 C7 C8 C9 5(2) . . . . ?
Eu1 C7 C8 C9 -150(2) 2_546 . . . ?
O6 C7 C8 S2 2.9(19) . . . . ?
O5 C7 C8 S2 -175.4(10) . . . . ?
Eu1 C7 C8 S2 30(3) 2_546 . . . ?
C7 C8 C9 C10 -179.3(16) . . . . ?
S2 C8 C9 C10 1(2) . . . . ?
C8 C9 C10 C11 -2(3) . . . . ?
C9 C10 C11 C12 -179.3(15) . . . . ?
C9 C10 C11 S2 2(2) . . . . ?
C10 C11 C12 O8 -176.9(16) . . . . ?
S2 C11 C12 O8 2.2(18) . . . . ?
C10 C11 C12 O7 2(2) . . . . ?
S2 C11 C12 O7 -178.8(10) . . . . ?
O9 C13 C14 C15 -11(2) . . . . ?
O10 C13 C14 C15 167.3(16) . . . . ?
O9 C13 C14 S3 167.1(11) . . . . ?
O10 C13 C14 S3 -14.3(19) . . . . ?
C13 C14 C15 C16 175.0(16) . . . . ?
S3 C14 C15 C16 -3(2) . . . . ?
C14 C15 C16 C17 3(3) . . . . ?
C15 C16 C17 C18 -179.1(16) . . . . ?
C15 C16 C17 S3 -1(2) . . . . ?
C16 C17 C18 O12 -175.1(17) . . . . ?
S3 C17 C18 O12 6.6(19) . . . . ?
C16 C17 C18 O11 6(3) . . . . ?
S3 C17 C18 O11 -172.3(11) . . . . ?
C16 C17 C18 Eu2 153(5) . . . . ?
S3 C17 C18 Eu2 -26(6) . . . . ?
O13 C19 C20 C21 173.4(13) . . . . ?
O14 C19 C20 C21 -7(2) . . . . ?
Eu4 C19 C20 C21 -141(4) 2_557 . . . ?
O13 C19 C20 S4 -8.3(16) . . . . ?
O14 C19 C20 S4 171.5(9) . . . . ?
Eu4 C19 C20 S4 38(5) 2_557 . . . ?
C19 C20 C21 C22 177.1(13) . . . . ?
S4 C20 C21 C22 -1.2(16) . . . . ?
C20 C21 C22 C23 -0.1(19) . . . . ?
C21 C22 C23 C24 -177.3(14) . . . . ?
C21 C22 C23 S4 1.4(17) . . . . ?
C22 C23 C24 O16 28(2) . . . . ?
S4 C23 C24 O16 -150.4(12) . . . . ?
C22 C23 C24 O15 -151.6(15) . . . . ?
S4 C23 C24 O15 30(2) . . . . ?
O18 C25 C26 C27 171.6(13) . . . . ?
O17 C25 C26 C27 -8(2) . . . . ?
O18 C25 C26 S5 -9.5(16) . . . . ?
O17 C25 C26 S5 171.2(9) . . . . ?
C25 C26 C27 C28 -178.5(13) . . . . ?
S5 C26 C27 C28 2.5(16) . . . . ?
C26 C27 C28 C29 -2.6(18) . . . . ?
C27 C28 C29 C30 -179.8(12) . . . . ?
C27 C28 C29 S5 1.5(16) . . . . ?
C28 C29 C30 O20 -179.5(13) . . . . ?
S5 C29 C30 O20 -0.8(17) . . . . ?
C28 C29 C30 O19 1(2) . . . . ?
S5 C29 C30 O19 179.2(9) . . . . ?
C28 C29 C30 Eu3 137(3) . . . . ?
S5 C29 C30 Eu3 -45(4) . . . . ?
O22 C31 C32 C33 -1(2) . . . . ?
O21 C31 C32 C33 178.5(14) . . . . ?
O22 C31 C32 S6 -174.3(11) . . . . ?
O21 C31 C32 S6 5(2) . . . . ?
C31 C32 C33 C34 -174.7(14) . . . . ?
S6 C32 C33 C34 -0.6(17) . . . . ?
C32 C33 C34 C35 0.3(19) . . . . ?
C33 C34 C35 C36 175.7(13) . . . . ?
C33 C34 C35 S6 0.0(17) . . . . ?
C34 C35 C36 O23 -168.2(13) . . . . ?
S6 C35 C36 O23 7.2(16) . . . . ?
C34 C35 C36 O24 9(2) . . . . ?
S6 C35 C36 O24 -175.4(9) . . . . ?
O26 C37 N1 C38 179.7(16) . . . . ?
O26 C37 N1 C40 5(3) . . . . ?
C39 C38 N1 C37 98(3) . . . . ?
C39 C38 N1 C40 -88(3) . . . . ?
C41 C40 N1 C37 -88(2) . . . . ?
C41 C40 N1 C38 97(2) . . . . ?
O27 C42 N2 C45 -162(3) . . . . ?
O27 C42 N2 C43 23(4) . . . . ?
C46 C45 N2 C42 107(3) . . . . ?
C46 C45 N2 C43 -78(4) . . . . ?
C44 C43 N2 C42 53(7) . . . . ?
C44 C43 N2 C45 -122(6) . . . . ?
O28 C47 N3 C48 -40(11) . . . . ?
O28 C47 N3 C50 141(6) . . . . ?
O28 C47' N3 C48 37(7) . . . . ?
O28 C47' N3 C50 -174(4) . . . . ?
C49 C48 N3 C47 -72(6) . . . . ?
C49 C48 N3 C47' -104(4) . . . . ?
C49 C48 N3 C50 107(3) . . . . ?
C51 C50 N3 C47 57(6) . . . . ?
C51 C50 N3 C47' 87(4) . . . . ?
C51 C50 N3 C48 -122(4) . . . . ?
O2 C1 O1 Eu2 -30(2) . . . 2_646 ?
C2 C1 O1 Eu2 147.3(10) . . . 2_646 ?
O1 C1 O2 Eu1 2(3) . . . 2_646 ?
C2 C1 O2 Eu1 -174.5(10) . . . 2_646 ?
O4 C6 O3 Eu4 -95.6(17) . . . 1_554 ?
C5 C6 O3 Eu4 88.4(17) . . . 1_554 ?
O3 C6 O4 Eu1 -12(2) . . . . ?
C5 C6 O4 Eu1 163.4(10) . . . . ?
O6 C7 O5 Eu2 61(4) . . . 2_546 ?
C8 C7 O5 Eu2 -121(3) . . . 2_546 ?
Eu1 C7 O5 Eu2 50(3) 2_546 . . 2_546 ?
O5 C7 O6 Eu1 -17.3(19) . . . 2_546 ?
C8 C7 O6 Eu1 164.6(9) . . . 2_546 ?
O8 C12 O7 Eu1 52(2) . . . . ?
C11 C12 O7 Eu1 -127.3(13) . . . . ?
O7 C12 O8 Eu2 -19.9(19) . . . . ?
C11 C12 O8 Eu2 158.9(9) . . . . ?
O10 C13 O9 Eu1 63(6) . . . 2_646 ?
C14 C13 O9 Eu1 -118(5) . . . 2_646 ?
O9 C13 O10 Eu4 1(2) . . . 2_647 ?
C14 C13 O10 Eu4 -177.0(9) . . . 2_647 ?
O12 C18 O11 Eu1 -163(3) . . . . ?
C17 C18 O11 Eu1 15(5) . . . . ?
Eu2 C18 O11 Eu1 -158(4) . . . . ?
O12 C18 O11 Eu2 -5.0(14) . . . . ?
C17 C18 O11 Eu2 173.8(12) . . . . ?
O11 C18 O12 Eu2 5.8(16) . . . . ?
C17 C18 O12 Eu2 -173.0(11) . . . . ?
O14 C19 O13 Eu4 -10.7(13) . . . 2_557 ?
C20 C19 O13 Eu4 169.1(9) . . . 2_557 ?
O13 C19 O14 Eu4 9.1(11) . . . 2_557 ?
C20 C19 O14 Eu4 -170.7(10) . . . 2_557 ?
O16 C24 O15 Eu2 -13(2) . . . . ?
C23 C24 O15 Eu2 166.5(10) . . . . ?
O15 C24 O16 Eu3 59(4) . . . . ?
C23 C24 O16 Eu3 -121(3) . . . . ?
O18 C25 O17 Eu3 -42.5(19) . . . 2_657 ?
C26 C25 O17 Eu3 136.7(10) . . . 2_657 ?
O17 C25 O18 Eu4 9.6(19) . . . 2_657 ?
C26 C25 O18 Eu4 -169.7(8) . . . 2_657 ?
O20 C30 O19 Eu4 -148(4) . . . . ?
C29 C30 O19 Eu4 32(5) . . . . ?
Eu3 C30 O19 Eu4 -139(5) . . . . ?
O20 C30 O19 Eu3 -9.5(12) . . . . ?
C29 C30 O19 Eu3 170.5(11) . . . . ?
O19 C30 O20 Eu3 11.3(14) . . . . ?
C29 C30 O20 Eu3 -168.7(9) . . . . ?
O22 C31 O21 Eu3 21(2) . . . 2_557 ?
C32 C31 O21 Eu3 -158.5(9) . . . 2_557 ?
O21 C31 O22 Eu2 63(2) . . . 2_557 ?
C32 C31 O22 Eu2 -117.9(14) . . . 2_557 ?
O24 C36 O23 Eu3 -6(2) . . . . ?
C35 C36 O23 Eu3 170.9(8) . . . . ?
O23 C36 O24 Eu4 40.1(17) . . . . ?
C35 C36 O24 Eu4 -137.0(9) . . . . ?
N1 C37 O26 Eu3 161.2(11) . . . . ?
N2 C42 O27 Eu1 159.9(18) . . . . ?
N3 C47' O28 Eu4 134(3) . . . . ?
N3 C47 O28 Eu4 162(5) . . . . ?
C4 C5 S1 C2 1.9(14) . . . . ?
C6 C5 S1 C2 -174.4(13) . . . . ?
C3 C2 S1 C5 -2.4(14) . . . . ?
C1 C2 S1 C5 173.6(13) . . . . ?
C10 C11 S2 C8 -0.8(14) . . . . ?
C12 C11 S2 C8 -180.0(12) . . . . ?
C9 C8 S2 C11 -0.2(14) . . . . ?
C7 C8 S2 C11 -179.9(12) . . . . ?
C16 C17 S3 C14 -1.0(15) . . . . ?
C18 C17 S3 C14 177.5(13) . . . . ?
C15 C14 S3 C17 2.6(14) . . . . ?
C13 C14 S3 C17 -176.0(13) . . . . ?
C21 C20 S4 C23 1.7(11) . . . . ?
C19 C20 S4 C23 -176.8(11) . . . . ?
C22 C23 S4 C20 -1.7(12) . . . . ?
C24 C23 S4 C20 176.9(13) . . . . ?
C28 C29 S5 C26 -0.1(11) . . . . ?
C30 C29 S5 C26 -178.9(11) . . . . ?
C27 C26 S5 C29 -1.4(11) . . . . ?
C25 C26 S5 C29 179.5(11) . . . . ?
C33 C32 S6 C35 0.5(12) . . . . ?
C31 C32 S6 C35 174.9(13) . . . . ?
C34 C35 S6 C32 -0.3(12) . . . . ?
C36 C35 S6 C32 -176.4(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C4 H4 O18 0.93 2.59 3.473(16) 159.1 2_646
C4 H4 S5 0.93 3.01 3.581(15) 121.0 2_646
C9 H9 O15 0.93 2.54 3.419(15) 157.7 2_546
C9 H9 S4 0.93 2.93 3.588(14) 128.7 2_546
C28 H28 O10 0.93 2.58 3.412(15) 149.8 2_657
C28 H28 S3 0.93 3.02 3.533(13) 116.5 2_657
C33 H33 S2 0.93 2.88 3.461(12) 121.5 2_557
C44 H44A S2 0.96 2.65 3.51(5) 149.4 1_655
C47 H47 O10 0.93 2.49 3.01(3) 115.2 2_657
O29 H29A O13 0.85(3) 2.30(10) 2.918(13) 130(10) 2_546
O29 H29B O24 0.85(3) 2.05(6) 2.830(12) 153(11) 1_554

_refine_diff_density_max         2.178
_refine_diff_density_min         -1.240
_refine_diff_density_rms         0.148

