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

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

data_a60325b
_database_code_depnum_ccdc_archive 'CCDC 1541961'
_audit_update_record             
;
2017-04-04 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71 H82 Lu N7 S2'
_chemical_formula_weight         1272.53

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.950(4)
_cell_length_b                   14.310(5)
_cell_length_c                   22.145(7)
_cell_angle_alpha                106.075(4)
_cell_angle_beta                 93.766(4)
_cell_angle_gamma                98.308(4)
_cell_volume                     3278.7(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8887
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.13

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1320
_exptl_absorpt_coefficient_mu    1.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6179
_exptl_absorpt_correction_T_max  0.7598
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12846
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         25.05
_reflns_number_total             10967
_reflns_number_gt                9196
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.7338P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10967
_refine_ls_number_parameters     742
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1465
_refine_ls_wR_factor_gt          0.1294
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.73364(2) 0.781731(17) 0.737287(10) 0.03723(11) Uani 1 1 d . . .
S1 S 0.96399(16) 0.86562(12) 0.72898(8) 0.0543(4) Uani 1 1 d . . .
S2 S 0.51354(16) 0.82842(15) 0.70727(8) 0.0570(4) Uani 1 1 d . . .
N1 N 0.7246(6) 0.5543(4) 0.8189(2) 0.0522(13) Uani 1 1 d . . .
N2 N 0.7488(5) 0.6220(3) 0.7319(2) 0.0418(11) Uani 1 1 d . . .
N3 N 0.7115(4) 0.7220(3) 0.8213(2) 0.0393(11) Uani 1 1 d . . .
N4 N 0.8011(4) 0.9438(3) 0.7982(2) 0.0397(11) Uani 1 1 d . . .
N5 N 0.6735(4) 0.7650(4) 0.6305(2) 0.0415(11) Uani 1 1 d . . .
N6 N 1.0222(7) 1.1625(6) 0.7147(4) 0.082(2) Uani 1 1 d . . .
N7 N 0.2726(6) 0.8791(6) 0.5441(3) 0.0708(18) Uani 1 1 d . . .
C1 C 0.7276(5) 0.6302(4) 0.7904(3) 0.0386(13) Uani 1 1 d . . .
C2 C 0.7720(8) 0.4617(5) 0.7898(3) 0.066(2) Uani 1 1 d . . .
H2A H 0.8065 0.4667 0.7513 0.079 Uiso 1 1 calc R . .
H2B H 0.7028 0.4072 0.7781 0.079 Uiso 1 1 calc R . .
C3 C 0.8692(8) 0.4391(6) 0.8320(4) 0.064(2) Uani 1 1 d . . .
C4 C 0.9869(9) 0.4955(7) 0.8494(4) 0.083(2) Uani 1 1 d . . .
H4 H 1.0057 0.5515 0.8360 0.100 Uiso 1 1 calc R . .
C5 C 1.0788(11) 0.4706(10) 0.8869(6) 0.116(4) Uani 1 1 d . . .
H5 H 1.1573 0.5092 0.8987 0.140 Uiso 1 1 calc R . .
C6 C 1.0472(13) 0.3852(11) 0.9056(6) 0.120(4) Uani 1 1 d . . .
H6 H 1.1063 0.3649 0.9289 0.144 Uiso 1 1 calc R . .
C7 C 0.9325(13) 0.3327(10) 0.8900(6) 0.112(4) Uani 1 1 d . . .
H7 H 0.9119 0.2782 0.9047 0.134 Uiso 1 1 calc R . .
C8 C 0.8444(9) 0.3573(7) 0.8528(5) 0.086(3) Uani 1 1 d . . .
H8 H 0.7665 0.3177 0.8415 0.103 Uiso 1 1 calc R . .
C9 C 0.6795(8) 0.5590(5) 0.8806(3) 0.0627(19) Uani 1 1 d . . .
H9A H 0.6479 0.6204 0.8952 0.075 Uiso 1 1 calc R . .
H9B H 0.7500 0.5620 0.9103 0.075 Uiso 1 1 calc R . .
C10 C 0.5817(7) 0.4776(5) 0.8834(4) 0.0607(18) Uani 1 1 d . . .
C11 C 0.4835(10) 0.4415(8) 0.8371(5) 0.101(3) Uani 1 1 d . . .
H11 H 0.4799 0.4647 0.8019 0.121 Uiso 1 1 calc R . .
C12 C 0.3875(14) 0.3683(11) 0.8435(9) 0.149(6) Uani 1 1 d . . .
H12 H 0.3207 0.3434 0.8121 0.179 Uiso 1 1 calc R . .
C13 C 0.3914(17) 0.3356(11) 0.8925(10) 0.149(8) Uani 1 1 d . . .
H13 H 0.3270 0.2875 0.8952 0.178 Uiso 1 1 calc R . .
C14 C 0.4834(14) 0.3681(8) 0.9386(7) 0.115(5) Uani 1 1 d . . .
H14 H 0.4827 0.3445 0.9737 0.138 Uiso 1 1 calc R . .
C15 C 0.5842(11) 0.4401(7) 0.9337(5) 0.093(3) Uani 1 1 d . . .
H15 H 0.6516 0.4615 0.9648 0.112 Uiso 1 1 calc R . .
C16 C 0.7455(6) 0.5371(5) 0.6784(3) 0.0474(15) Uani 1 1 d . . .
C17 C 0.8568(7) 0.5216(5) 0.6514(3) 0.0564(17) Uani 1 1 d . . .
C18 C 0.8517(9) 0.4437(6) 0.5969(4) 0.076(2) Uani 1 1 d . . .
H18 H 0.9248 0.4311 0.5796 0.092 Uiso 1 1 calc R . .
C19 C 0.7420(10) 0.3853(7) 0.5682(4) 0.093(3) Uani 1 1 d . . .
H19 H 0.7408 0.3346 0.5312 0.111 Uiso 1 1 calc R . .
C20 C 0.6326(8) 0.4015(6) 0.5939(4) 0.081(3) Uani 1 1 d . . .
H20 H 0.5583 0.3612 0.5740 0.097 Uiso 1 1 calc R . .
C21 C 0.6323(7) 0.4774(5) 0.6491(3) 0.0583(18) Uani 1 1 d . . .
C22 C 0.9819(7) 0.5850(6) 0.6806(3) 0.067(2) Uani 1 1 d . . .
H22 H 0.9701 0.6322 0.7204 0.080 Uiso 1 1 calc R . .
C23 C 1.0726(8) 0.5213(7) 0.6948(5) 0.090(3) Uani 1 1 d . . .
H23A H 1.0325 0.4756 0.7149 0.136 Uiso 1 1 calc R . .
H23B H 1.1430 0.5624 0.7224 0.136 Uiso 1 1 calc R . .
H23C H 1.0998 0.4854 0.6561 0.136 Uiso 1 1 calc R . .
C24 C 1.0339(9) 0.6428(7) 0.6366(4) 0.086(3) Uani 1 1 d . . .
H24A H 1.0500 0.5975 0.5982 0.129 Uiso 1 1 calc R . .
H24B H 1.1098 0.6857 0.6570 0.129 Uiso 1 1 calc R . .
H24C H 0.9746 0.6813 0.6270 0.129 Uiso 1 1 calc R . .
C25 C 0.5074(7) 0.4963(6) 0.6725(4) 0.067(2) Uani 1 1 d . . .
H25 H 0.5228 0.5384 0.7163 0.080 Uiso 1 1 calc R . .
C26 C 0.4256(8) 0.4019(6) 0.6709(4) 0.086(3) Uani 1 1 d . . .
H26A H 0.3569 0.4166 0.6946 0.128 Uiso 1 1 calc R . .
H26B H 0.4726 0.3629 0.6892 0.128 Uiso 1 1 calc R . .
H26C H 0.3950 0.3659 0.6279 0.128 Uiso 1 1 calc R . .
C27 C 0.4415(10) 0.5498(8) 0.6333(6) 0.116(4) Uani 1 1 d . . .
H27A H 0.4274 0.5103 0.5899 0.173 Uiso 1 1 calc R . .
H27B H 0.4921 0.6120 0.6365 0.173 Uiso 1 1 calc R . .
H27C H 0.3634 0.5609 0.6488 0.173 Uiso 1 1 calc R . .
C28 C 0.7107(6) 0.7690(5) 0.8869(3) 0.0459(14) Uani 1 1 d . . .
C29 C 0.8207(7) 0.7938(5) 0.9295(3) 0.0524(16) Uani 1 1 d . . .
C30 C 0.8150(9) 0.8475(7) 0.9921(3) 0.077(2) Uani 1 1 d . . .
H30 H 0.8867 0.8653 1.0204 0.092 Uiso 1 1 calc R . .
C31 C 0.7056(11) 0.8751(7) 1.0131(4) 0.093(3) Uani 1 1 d . . .
H31 H 0.7031 0.9079 1.0555 0.111 Uiso 1 1 calc R . .
C32 C 0.6017(9) 0.8539(6) 0.9712(4) 0.075(2) Uani 1 1 d . . .
H32 H 0.5289 0.8742 0.9851 0.090 Uiso 1 1 calc R . .
C33 C 0.6021(7) 0.8018(5) 0.9074(3) 0.0573(18) Uani 1 1 d . . .
C34 C 0.9448(7) 0.7682(5) 0.9100(3) 0.0611(18) Uani 1 1 d . . .
H34 H 0.9290 0.7189 0.8684 0.073 Uiso 1 1 calc R . .
C35 C 1.0095(9) 0.7240(7) 0.9548(4) 0.089(3) Uani 1 1 d . . .
H35A H 1.0837 0.7040 0.9385 0.134 Uiso 1 1 calc R . .
H35B H 0.9553 0.6677 0.9590 0.134 Uiso 1 1 calc R . .
H35C H 1.0307 0.7722 0.9954 0.134 Uiso 1 1 calc R . .
C36 C 1.0270(8) 0.8549(7) 0.9038(5) 0.087(3) Uani 1 1 d . . .
H36A H 0.9865 0.8817 0.8742 0.130 Uiso 1 1 calc R . .
H36B H 1.1027 0.8359 0.8889 0.130 Uiso 1 1 calc R . .
H36C H 1.0455 0.9039 0.9442 0.130 Uiso 1 1 calc R . .
C37 C 0.4822(7) 0.7770(6) 0.8621(4) 0.072(2) Uani 1 1 d . . .
H37 H 0.5012 0.7489 0.8188 0.087 Uiso 1 1 calc R . .
C38 C 0.3844(10) 0.6995(9) 0.8798(6) 0.116(4) Uani 1 1 d . . .
H38A H 0.3535 0.7306 0.9186 0.173 Uiso 1 1 calc R . .
H38B H 0.4233 0.6458 0.8849 0.173 Uiso 1 1 calc R . .
H38C H 0.3167 0.6749 0.8467 0.173 Uiso 1 1 calc R . .
C39 C 0.4239(10) 0.8698(8) 0.8653(5) 0.097(3) Uani 1 1 d . . .
H39A H 0.3919 0.8910 0.9053 0.145 Uiso 1 1 calc R . .
H39B H 0.3575 0.8546 0.8317 0.145 Uiso 1 1 calc R . .
H39C H 0.4859 0.9214 0.8608 0.145 Uiso 1 1 calc R . .
C40 C 0.9106(6) 0.9609(5) 0.7810(3) 0.0472(15) Uani 1 1 d . . .
C41 C 0.5713(6) 0.8024(5) 0.6351(3) 0.0471(15) Uani 1 1 d . . .
C42 C 0.9947(6) 1.0605(5) 0.8076(3) 0.0560(17) Uani 1 1 d . . .
H42A H 0.9477 1.1108 0.8024 0.067 Uiso 1 1 calc R . .
H42B H 1.0137 1.0715 0.8527 0.067 Uiso 1 1 calc R . .
C43 C 1.1138(6) 1.0768(5) 0.7808(3) 0.0461(14) Uani 1 1 d . . .
C44 C 1.2131(8) 1.0389(6) 0.7996(3) 0.068(2) Uani 1 1 d . . .
H44 H 1.2042 1.0040 0.8292 0.082 Uiso 1 1 calc R . .
C45 C 1.3260(7) 1.0514(6) 0.7758(4) 0.071(2) Uani 1 1 d . . .
H45 H 1.3918 1.0244 0.7889 0.086 Uiso 1 1 calc R . .
C46 C 1.3397(8) 1.1031(7) 0.7334(4) 0.084(3) Uani 1 1 d . . .
H46 H 1.4157 1.1131 0.7177 0.100 Uiso 1 1 calc R . .
C47 C 1.2418(7) 1.1410(7) 0.7136(4) 0.071(2) Uani 1 1 d . . .
H47 H 1.2524 1.1766 0.6844 0.086 Uiso 1 1 calc R . .
C48 C 1.1258(6) 1.1274(5) 0.7362(3) 0.0536(16) Uani 1 1 d . . .
C49 C 0.9520(14) 1.0931(11) 0.6576(8) 0.184(8) Uani 1 1 d . . .
H49A H 1.0069 1.0758 0.6257 0.276 Uiso 1 1 calc R . .
H49B H 0.8884 1.1232 0.6423 0.276 Uiso 1 1 calc R . .
H49C H 0.9145 1.0347 0.6671 0.276 Uiso 1 1 calc R . .
C50 C 1.0431(11) 1.2603(8) 0.7089(6) 0.124(4) Uani 1 1 d . . .
H50A H 1.0759 1.3060 0.7493 0.186 Uiso 1 1 calc R . .
H50B H 0.9661 1.2763 0.6948 0.186 Uiso 1 1 calc R . .
H50C H 1.1013 1.2643 0.6788 0.186 Uiso 1 1 calc R . .
C51 C 0.7492(5) 1.0202(4) 0.8411(3) 0.0433(14) Uani 1 1 d . . .
C52 C 0.7668(7) 1.0346(5) 0.9048(3) 0.0547(17) Uani 1 1 d . . .
H52 H 0.8157 0.9968 0.9206 0.066 Uiso 1 1 calc R . .
C53 C 0.7140(7) 1.1033(6) 0.9457(3) 0.0622(19) Uani 1 1 d . . .
H53 H 0.7244 1.1107 0.9889 0.075 Uiso 1 1 calc R . .
C54 C 0.6447(7) 1.1620(5) 0.9225(4) 0.064(2) Uani 1 1 d . . .
H54 H 0.6103 1.2103 0.9500 0.077 Uiso 1 1 calc R . .
C55 C 0.6273(6) 1.1484(5) 0.8583(4) 0.0588(18) Uani 1 1 d . . .
H55 H 0.5807 1.1875 0.8424 0.071 Uiso 1 1 calc R . .
C56 C 0.6790(6) 1.0767(5) 0.8175(3) 0.0545(17) Uani 1 1 d . . .
H56 H 0.6661 1.0667 0.7741 0.065 Uiso 1 1 calc R . .
C57 C 0.4997(7) 0.8233(5) 0.5814(3) 0.0551(17) Uani 1 1 d . . .
H57A H 0.4169 0.7846 0.5743 0.066 Uiso 1 1 calc R . .
H57B H 0.5397 0.8009 0.5435 0.066 Uiso 1 1 calc R . .
C58 C 0.4877(6) 0.9300(5) 0.5906(3) 0.0546(17) Uani 1 1 d . . .
C59 C 0.5872(8) 1.0056(6) 0.6187(4) 0.070(2) Uani 1 1 d . . .
H59 H 0.6582 0.9914 0.6374 0.084 Uiso 1 1 calc R . .
C60 C 0.5814(11) 1.0998(8) 0.6191(5) 0.093(3) Uani 1 1 d . . .
H60 H 0.6474 1.1499 0.6392 0.111 Uiso 1 1 calc R . .
C61 C 0.4799(13) 1.1218(8) 0.5904(5) 0.098(3) Uani 1 1 d . . .
H61 H 0.4804 1.1853 0.5873 0.118 Uiso 1 1 calc R . .
C62 C 0.3792(10) 1.0521(8) 0.5666(4) 0.085(3) Uani 1 1 d . . .
H62 H 0.3089 1.0691 0.5493 0.102 Uiso 1 1 calc R . .
C63 C 0.3780(7) 0.9537(6) 0.5674(3) 0.0592(19) Uani 1 1 d . . .
C64 C 0.2058(9) 0.8563(8) 0.5932(4) 0.095(3) Uani 1 1 d . . .
H64A H 0.2631 0.8480 0.6253 0.143 Uiso 1 1 calc R . .
H64B H 0.1472 0.7963 0.5757 0.143 Uiso 1 1 calc R . .
H64C H 0.1624 0.9092 0.6114 0.143 Uiso 1 1 calc R . .
C65 C 0.1849(9) 0.8928(10) 0.4958(5) 0.109(4) Uani 1 1 d . . .
H65A H 0.1436 0.9469 0.5144 0.163 Uiso 1 1 calc R . .
H65B H 0.1245 0.8337 0.4791 0.163 Uiso 1 1 calc R . .
H65C H 0.2289 0.9067 0.4624 0.163 Uiso 1 1 calc R . .
C66 C 0.7324(6) 0.7434(5) 0.5733(3) 0.0484(16) Uani 1 1 d . . .
C67 C 0.7386(8) 0.6468(6) 0.5426(3) 0.065(2) Uani 1 1 d . . .
H67 H 0.7006 0.5964 0.5576 0.078 Uiso 1 1 calc R . .
C68 C 0.8010(8) 0.6244(7) 0.4899(4) 0.078(2) Uani 1 1 d . . .
H68 H 0.8054 0.5590 0.4695 0.094 Uiso 1 1 calc R . .
C69 C 0.8569(8) 0.6984(8) 0.4674(4) 0.077(3) Uani 1 1 d . . .
H69 H 0.8994 0.6834 0.4319 0.092 Uiso 1 1 calc R . .
C70 C 0.8493(8) 0.7942(7) 0.4976(4) 0.078(2) Uani 1 1 d . . .
H70 H 0.8860 0.8443 0.4822 0.093 Uiso 1 1 calc R . .
C71 C 0.7886(8) 0.8172(6) 0.5502(4) 0.069(2) Uani 1 1 d . . .
H71 H 0.7851 0.8828 0.5707 0.083 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
Lu1 N3 2.265(5) . ?
Lu1 N2 2.286(5) . ?
Lu1 N4 2.321(5) . ?
Lu1 N5 2.350(5) . ?
Lu1 S1 2.6731(19) . ?
Lu1 S2 2.6828(18) . ?
Lu1 C1 2.733(6) . ?
Lu1 C40 2.866(7) . ?
Lu1 C41 2.892(6) . ?
S1 C40 1.726(6) . ?
S2 C41 1.722(6) . ?
N1 C1 1.397(8) . ?
N1 C9 1.470(8) . ?
N1 C2 1.486(8) . ?
N2 C1 1.306(7) . ?
N2 C16 1.438(7) . ?
N3 C1 1.346(7) . ?
N3 C28 1.422(7) . ?
N4 C40 1.293(8) . ?
N4 C51 1.448(7) . ?
N5 C41 1.307(7) . ?
N5 C66 1.436(7) . ?
N6 C48 1.411(9) . ?
N6 C50 1.428(12) . ?
N6 C49 1.460(14) . ?
N7 C63 1.413(11) . ?
N7 C64 1.434(10) . ?
N7 C65 1.462(10) . ?
C2 C3 1.499(10) . ?
C3 C8 1.370(11) . ?
C3 C4 1.387(12) . ?
C4 C5 1.410(14) . ?
C5 C6 1.400(18) . ?
C6 C7 1.337(18) . ?
C7 C8 1.374(13) . ?
C9 C10 1.482(10) . ?
C10 C15 1.362(11) . ?
C10 C11 1.370(13) . ?
C11 C12 1.416(17) . ?
C12 C13 1.29(2) . ?
C13 C14 1.32(2) . ?
C14 C15 1.429(15) . ?
C16 C21 1.403(10) . ?
C16 C17 1.412(9) . ?
C17 C18 1.389(9) . ?
C17 C22 1.522(11) . ?
C18 C19 1.364(13) . ?
C19 C20 1.381(13) . ?
C20 C21 1.393(9) . ?
C21 C25 1.528(10) . ?
C22 C23 1.516(11) . ?
C22 C24 1.530(12) . ?
C25 C26 1.499(11) . ?
C25 C27 1.517(13) . ?
C28 C33 1.398(9) . ?
C28 C29 1.418(9) . ?
C29 C30 1.396(10) . ?
C29 C34 1.517(10) . ?
C30 C31 1.384(13) . ?
C31 C32 1.362(13) . ?
C32 C33 1.403(9) . ?
C33 C37 1.532(11) . ?
C34 C36 1.469(12) . ?
C34 C35 1.507(10) . ?
C37 C39 1.541(12) . ?
C37 C38 1.576(14) . ?
C40 C42 1.520(9) . ?
C41 C57 1.503(8) . ?
C42 C43 1.482(9) . ?
C43 C44 1.373(10) . ?
C43 C48 1.379(9) . ?
C44 C45 1.383(11) . ?
C45 C46 1.351(12) . ?
C46 C47 1.369(12) . ?
C47 C48 1.403(10) . ?
C51 C52 1.364(9) . ?
C51 C56 1.370(9) . ?
C52 C53 1.365(9) . ?
C53 C54 1.384(11) . ?
C54 C55 1.375(10) . ?
C55 C56 1.383(9) . ?
C57 C58 1.509(10) . ?
C58 C59 1.394(11) . ?
C58 C63 1.399(9) . ?
C59 C60 1.356(13) . ?
C60 C61 1.363(15) . ?
C61 C62 1.342(15) . ?
C62 C63 1.411(12) . ?
C66 C67 1.375(9) . ?
C66 C71 1.381(11) . ?
C67 C68 1.375(10) . ?
C68 C69 1.375(13) . ?
C69 C70 1.366(12) . ?
C70 C71 1.364(10) . ?

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
N3 Lu1 N2 57.80(16) . . ?
N3 Lu1 N4 94.60(17) . . ?
N2 Lu1 N4 142.84(18) . . ?
N3 Lu1 N5 148.12(19) . . ?
N2 Lu1 N5 100.47(17) . . ?
N4 Lu1 N5 113.87(18) . . ?
N3 Lu1 S1 115.43(13) . . ?
N2 Lu1 S1 104.74(13) . . ?
N4 Lu1 S1 62.35(12) . . ?
N5 Lu1 S1 91.40(13) . . ?
N3 Lu1 S2 106.39(12) . . ?
N2 Lu1 S2 120.03(13) . . ?
N4 Lu1 S2 89.70(13) . . ?
N5 Lu1 S2 61.90(11) . . ?
S1 Lu1 S2 130.36(6) . . ?
N3 Lu1 C1 29.38(16) . . ?
N2 Lu1 C1 28.43(16) . . ?
N4 Lu1 C1 120.65(17) . . ?
N5 Lu1 C1 125.48(17) . . ?
S1 Lu1 C1 113.24(12) . . ?
S2 Lu1 C1 116.33(12) . . ?
N3 Lu1 C40 106.50(17) . . ?
N2 Lu1 C40 131.89(18) . . ?
N4 Lu1 C40 26.28(16) . . ?
N5 Lu1 C40 105.36(18) . . ?
S1 Lu1 C40 36.10(12) . . ?
S2 Lu1 C40 107.91(13) . . ?
C1 Lu1 C40 123.46(17) . . ?
N3 Lu1 C41 136.45(19) . . ?
N2 Lu1 C41 114.18(17) . . ?
N4 Lu1 C41 102.97(17) . . ?
N5 Lu1 C41 26.37(16) . . ?
S1 Lu1 C41 108.02(15) . . ?
S2 Lu1 C41 35.73(12) . . ?
C1 Lu1 C41 129.86(18) . . ?
C40 Lu1 C41 106.64(18) . . ?
C40 S1 Lu1 78.0(2) . . ?
C41 S2 Lu1 78.8(2) . . ?
C1 N1 C9 124.1(5) . . ?
C1 N1 C2 122.1(5) . . ?
C9 N1 C2 113.8(5) . . ?
C1 N2 C16 131.7(5) . . ?
C1 N2 Lu1 95.2(3) . . ?
C16 N2 Lu1 130.9(4) . . ?
C1 N3 C28 131.2(5) . . ?
C1 N3 Lu1 95.0(3) . . ?
C28 N3 Lu1 132.4(4) . . ?
C40 N4 C51 121.6(5) . . ?
C40 N4 Lu1 101.1(4) . . ?
C51 N4 Lu1 137.0(4) . . ?
C41 N5 C66 122.9(5) . . ?
C41 N5 Lu1 100.6(4) . . ?
C66 N5 Lu1 135.2(4) . . ?
C48 N6 C50 117.1(8) . . ?
C48 N6 C49 112.8(8) . . ?
C50 N6 C49 111.0(9) . . ?
C63 N7 C64 113.2(7) . . ?
C63 N7 C65 116.9(8) . . ?
C64 N7 C65 109.1(7) . . ?
N2 C1 N3 112.1(5) . . ?
N2 C1 N1 124.9(5) . . ?
N3 C1 N1 123.0(5) . . ?
N2 C1 Lu1 56.4(3) . . ?
N3 C1 Lu1 55.7(3) . . ?
N1 C1 Lu1 178.7(4) . . ?
N1 C2 C3 114.0(6) . . ?
C8 C3 C4 117.5(8) . . ?
C8 C3 C2 119.7(8) . . ?
C4 C3 C2 122.8(8) . . ?
C3 C4 C5 122.0(10) . . ?
C6 C5 C4 117.2(11) . . ?
C7 C6 C5 120.4(11) . . ?
C6 C7 C8 121.6(11) . . ?
C3 C8 C7 121.3(11) . . ?
N1 C9 C10 117.3(6) . . ?
C15 C10 C11 118.4(9) . . ?
C15 C10 C9 120.8(8) . . ?
C11 C10 C9 120.8(8) . . ?
C10 C11 C12 119.3(12) . . ?
C13 C12 C11 120.8(17) . . ?
C12 C13 C14 122.4(16) . . ?
C13 C14 C15 119.0(13) . . ?
C10 C15 C14 120.1(12) . . ?
C21 C16 C17 120.3(6) . . ?
C21 C16 N2 120.8(6) . . ?
C17 C16 N2 118.4(6) . . ?
C18 C17 C16 118.3(7) . . ?
C18 C17 C22 119.1(7) . . ?
C16 C17 C22 122.6(6) . . ?
C19 C18 C17 121.6(8) . . ?
C18 C19 C20 120.1(7) . . ?
C19 C20 C21 120.8(8) . . ?
C20 C21 C16 118.7(7) . . ?
C20 C21 C25 118.3(7) . . ?
C16 C21 C25 122.8(6) . . ?
C23 C22 C17 110.3(7) . . ?
C23 C22 C24 110.3(7) . . ?
C17 C22 C24 110.7(7) . . ?
C26 C25 C27 109.8(8) . . ?
C26 C25 C21 111.3(7) . . ?
C27 C25 C21 110.9(8) . . ?
C33 C28 C29 119.8(6) . . ?
C33 C28 N3 118.3(6) . . ?
C29 C28 N3 121.4(6) . . ?
C30 C29 C28 118.1(7) . . ?
C30 C29 C34 118.6(7) . . ?
C28 C29 C34 123.3(6) . . ?
C31 C30 C29 121.9(8) . . ?
C32 C31 C30 119.4(7) . . ?
C31 C32 C33 121.4(8) . . ?
C28 C33 C32 119.2(7) . . ?
C28 C33 C37 120.9(6) . . ?
C32 C33 C37 119.8(7) . . ?
C36 C34 C35 109.7(7) . . ?
C36 C34 C29 111.1(7) . . ?
C35 C34 C29 112.7(7) . . ?
C33 C37 C39 111.2(7) . . ?
C33 C37 C38 110.3(8) . . ?
C39 C37 C38 108.2(7) . . ?
N4 C40 C42 121.9(5) . . ?
N4 C40 S1 118.4(5) . . ?
C42 C40 S1 119.6(5) . . ?
N4 C40 Lu1 52.6(3) . . ?
C42 C40 Lu1 174.5(4) . . ?
S1 C40 Lu1 65.9(2) . . ?
N5 C41 C57 124.4(6) . . ?
N5 C41 S2 117.9(5) . . ?
C57 C41 S2 117.6(5) . . ?
N5 C41 Lu1 53.0(3) . . ?
C57 C41 Lu1 172.7(5) . . ?
S2 C41 Lu1 65.5(2) . . ?
C43 C42 C40 118.3(5) . . ?
C44 C43 C48 119.4(6) . . ?
C44 C43 C42 119.4(7) . . ?
C48 C43 C42 121.1(6) . . ?
C43 C44 C45 121.8(7) . . ?
C46 C45 C44 119.2(8) . . ?
C45 C46 C47 120.0(8) . . ?
C46 C47 C48 121.6(8) . . ?
C43 C48 C47 117.9(7) . . ?
C43 C48 N6 119.5(6) . . ?
C47 C48 N6 122.6(7) . . ?
C52 C51 C56 119.8(5) . . ?
C52 C51 N4 120.4(6) . . ?
C56 C51 N4 119.8(6) . . ?
C51 C52 C53 121.2(7) . . ?
C52 C53 C54 119.5(7) . . ?
C55 C54 C53 119.6(6) . . ?
C54 C55 C56 120.1(7) . . ?
C51 C56 C55 119.8(6) . . ?
C41 C57 C58 115.6(5) . . ?
C59 C58 C63 119.0(7) . . ?
C59 C58 C57 121.0(6) . . ?
C63 C58 C57 119.9(7) . . ?
C60 C59 C58 120.5(9) . . ?
C59 C60 C61 120.7(10) . . ?
C62 C61 C60 120.3(9) . . ?
C61 C62 C63 121.3(9) . . ?
C58 C63 C62 117.6(8) . . ?
C58 C63 N7 119.6(7) . . ?
C62 C63 N7 122.7(7) . . ?
C67 C66 C71 119.2(6) . . ?
C67 C66 N5 119.0(7) . . ?
C71 C66 N5 121.8(6) . . ?
C66 C67 C68 120.1(8) . . ?
C69 C68 C67 120.3(8) . . ?
C70 C69 C68 119.3(7) . . ?
C71 C70 C69 120.8(9) . . ?
C70 C71 C66 120.2(8) . . ?

_diffrn_measured_fraction_theta_max 0.948
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.948
_refine_diff_density_max         1.392
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.116
####################################################################### 
# 
# 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_a60706aa
_database_code_depnum_ccdc_archive 'CCDC 1541964'
_audit_update_record             
;
2017-04-04 deposited with the CCDC.
2017-05-23 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            'C59 H72 Dy N5 O4'
_chemical_formula_weight         1077.71

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 1.000 497 83 ' '
2 0.180 0.977 0.733 16 0 ' '
3 0.820 0.023 0.267 16 0 ' '
_platon_squeeze_details          
;
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.052(3)
_cell_length_b                   16.105(3)
_cell_length_c                   16.969(6)
_cell_angle_alpha                103.980(3)
_cell_angle_beta                 104.552(3)
_cell_angle_gamma                112.507(2)
_cell_volume                     2953.3(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    4418
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      25.49

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_F_000             1118
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.350
_exptl_absorpt_coefficient_mu    1.310
_shelx_estimated_absorpt_T_min   0.609
_shelx_estimated_absorpt_T_max   0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4990
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14407
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.339
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             10192
_reflns_number_gt                8287
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0528P)²+0.5320P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10192
_refine_ls_number_parameters     634
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0940
_refine_ls_wR_factor_gt          0.0916
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.983
_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
Dy1 Dy 0.53203(2) 0.94936(2) 0.58503(2) 0.02885(8) Uani 1 1 d . . . . .
O1 O 0.3819(3) 0.9898(2) 0.58898(19) 0.0424(7) Uani 1 1 d . . . . .
O2 O 0.6403(2) 0.9323(2) 0.50081(18) 0.0397(7) Uani 1 1 d . . . . .
O3 O 0.3790(3) 0.7979(2) 0.48213(19) 0.0442(8) Uani 1 1 d . . . . .
O4 O 0.3907(2) 0.89733(19) 0.41330(19) 0.0391(7) Uani 1 1 d . . . . .
N1 N 0.6858(3) 0.9997(2) 0.7227(2) 0.0309(8) Uani 1 1 d . . . . .
N2 N 0.5273(3) 0.8555(2) 0.6708(2) 0.0314(8) Uani 1 1 d . . . . .
N3 N 0.6878(3) 0.8972(3) 0.8045(2) 0.0438(9) Uani 1 1 d . . . . .
N4 N 0.2423(4) 0.5462(3) 0.2277(4) 0.0741(14) Uani 1 1 d . . . . .
N5 N 0.6515(4) 0.7427(3) 0.2816(3) 0.0608(11) Uani 1 1 d . . . . .
C1 C 0.6344(4) 0.9165(3) 0.7346(3) 0.0322(9) Uani 1 1 d . . . . .
C2 C 0.7721(4) 1.0922(3) 0.7878(3) 0.0374(10) Uani 1 1 d . . . . .
C3 C 0.8810(4) 1.1427(3) 0.7799(3) 0.0442(11) Uani 1 1 d . . . . .
C4 C 0.9620(5) 1.2367(4) 0.8402(4) 0.0617(15) Uani 1 1 d . . . . .
H4 H 1.0347 1.2704 0.8356 0.074 Uiso 1 1 calc R U . . .
C5 C 0.9348(6) 1.2801(4) 0.9070(4) 0.0727(18) Uani 1 1 d . . . . .
H5 H 0.9902 1.3424 0.9477 0.087 Uiso 1 1 calc R U . . .
C6 C 0.8274(5) 1.2326(4) 0.9143(3) 0.0659(15) Uani 1 1 d . . . . .
H6 H 0.8096 1.2637 0.9586 0.079 Uiso 1 1 calc R U . . .
C7 C 0.7458(4) 1.1394(3) 0.8566(3) 0.0452(11) Uani 1 1 d . . . . .
C8 C 0.9156(4) 1.0978(3) 0.7083(3) 0.0522(13) Uani 1 1 d . . . . .
H8 H 0.8532 1.0301 0.6755 0.063 Uiso 1 1 calc R U . . .
C9 C 1.0359(4) 1.0981(4) 0.7471(4) 0.0798(18) Uani 1 1 d . . . . .
H9A H 1.0992 1.1638 0.7771 0.120 Uiso 1 1 calc R U . . .
H9B H 1.0519 1.0647 0.7005 0.120 Uiso 1 1 calc R U . . .
H9C H 1.0314 1.0658 0.7878 0.120 Uiso 1 1 calc R U . . .
C10 C 0.9226(5) 1.1499(4) 0.6428(4) 0.0654(15) Uani 1 1 d . . . . .
H10A H 0.8430 1.1344 0.6070 0.098 Uiso 1 1 calc R U . . .
H10B H 0.9600 1.1288 0.6060 0.098 Uiso 1 1 calc R U . . .
H10C H 0.9690 1.2188 0.6747 0.098 Uiso 1 1 calc R U . . .
C11 C 0.6275(5) 1.0917(4) 0.8648(3) 0.0558(13) Uani 1 1 d . . . . .
H11 H 0.5956 1.0213 0.8371 0.067 Uiso 1 1 calc R U . . .
C12 C 0.6360(6) 1.1147(5) 0.9602(3) 0.0783(18) Uani 1 1 d . . . . .
H12A H 0.6773 1.0847 0.9876 0.117 Uiso 1 1 calc R U . . .
H12B H 0.5567 1.0900 0.9608 0.117 Uiso 1 1 calc R U . . .
H12C H 0.6794 1.1837 0.9920 0.117 Uiso 1 1 calc R U . . .
C13 C 0.5369(6) 1.1189(6) 0.8133(4) 0.094(2) Uani 1 1 d . . . . .
H13A H 0.5675 1.1879 0.8372 0.141 Uiso 1 1 calc R U . . .
H13B H 0.4613 1.0873 0.8185 0.141 Uiso 1 1 calc R U . . .
H13C H 0.5261 1.0981 0.7524 0.141 Uiso 1 1 calc R U . . .
C14 C 0.4495(4) 0.7556(3) 0.6521(3) 0.0358(10) Uani 1 1 d . . . . .
C15 C 0.3422(4) 0.7348(3) 0.6677(3) 0.0449(11) Uani 1 1 d . . . . .
C16 C 0.2637(5) 0.6375(4) 0.6470(4) 0.0652(15) Uani 1 1 d . . . . .
H16 H 0.1930 0.6217 0.6572 0.078 Uiso 1 1 calc R U . . .
C17 C 0.2886(6) 0.5644(4) 0.6120(4) 0.0779(18) Uani 1 1 d . . . . .
H17 H 0.2362 0.5004 0.6003 0.094 Uiso 1 1 calc R U . . .
C18 C 0.3897(5) 0.5856(4) 0.5944(4) 0.0629(15) Uani 1 1 d . . . . .
H18 H 0.4042 0.5353 0.5693 0.076 Uiso 1 1 calc R U . . .
C19 C 0.4725(4) 0.6815(3) 0.6132(3) 0.0463(11) Uani 1 1 d . . . . .
C20 C 0.3134(4) 0.8123(4) 0.7062(4) 0.0571(14) Uani 1 1 d . . . . .
H20 H 0.3797 0.8746 0.7165 0.068 Uiso 1 1 calc R U . . .
C21 C 0.3045(7) 0.8155(6) 0.7960(4) 0.105(2) Uani 1 1 d . . . . .
H21A H 0.2331 0.7596 0.7871 0.157 Uiso 1 1 calc R U . . .
H21B H 0.3012 0.8734 0.8238 0.157 Uiso 1 1 calc R U . . .
H21C H 0.3736 0.8155 0.8328 0.157 Uiso 1 1 calc R U . . .
C22 C 0.1988(5) 0.8026(5) 0.6436(5) 0.091(2) Uani 1 1 d . . . . .
H22A H 0.2078 0.8055 0.5897 0.136 Uiso 1 1 calc R U . . .
H22B H 0.1845 0.8546 0.6703 0.136 Uiso 1 1 calc R U . . .
H22C H 0.1323 0.7415 0.6314 0.136 Uiso 1 1 calc R U . . .
C23 C 0.5808(5) 0.7011(4) 0.5868(4) 0.0612(14) Uani 1 1 d . . . . .
H23 H 0.6353 0.7711 0.6153 0.073 Uiso 1 1 calc R U . . .
C24 C 0.6521(6) 0.6500(5) 0.6174(4) 0.0829(18) Uani 1 1 d . . . . .
H24A H 0.6801 0.6704 0.6802 0.124 Uiso 1 1 calc R U . . .
H24B H 0.7196 0.6665 0.6000 0.124 Uiso 1 1 calc R U . . .
H24C H 0.6012 0.5810 0.5909 0.124 Uiso 1 1 calc R U . . .
C25 C 0.5437(6) 0.6756(5) 0.4887(4) 0.090(2) Uani 1 1 d . . . . .
H25A H 0.4876 0.6077 0.4584 0.135 Uiso 1 1 calc R U . . .
H25B H 0.6132 0.6897 0.4740 0.135 Uiso 1 1 calc R U . . .
H25C H 0.5066 0.7131 0.4715 0.135 Uiso 1 1 calc R U . . .
C26 C 0.8198(4) 0.9531(3) 0.8556(3) 0.0549(13) Uani 1 1 d . . . . .
H26A H 0.8343 0.9834 0.9169 0.066 Uiso 1 1 calc R U . . .
H26B H 0.8535 1.0045 0.8349 0.066 Uiso 1 1 calc R U . . .
C27 C 0.8847(4) 0.8935(3) 0.8495(3) 0.0506(13) Uani 1 1 d . . . . .
C28 C 0.9030(5) 0.8611(4) 0.7749(4) 0.0727(16) Uani 1 1 d . . . . .
H28 H 0.8688 0.8708 0.7251 0.087 Uiso 1 1 calc R U . . .
C29 C 0.9735(6) 0.8132(5) 0.7727(5) 0.091(2) Uani 1 1 d . . . . .
H29 H 0.9891 0.7936 0.7228 0.110 Uiso 1 1 calc R U . . .
C30 C 1.0176(6) 0.7965(5) 0.8444(7) 0.106(3) Uani 1 1 d . . . . .
H30 H 1.0631 0.7641 0.8428 0.127 Uiso 1 1 calc R U . . .
C31 C 0.9984(6) 0.8252(5) 0.9195(6) 0.093(2) Uani 1 1 d . . . . .
H31 H 1.0292 0.8116 0.9676 0.112 Uiso 1 1 calc R U . . .
C32 C 0.9318(5) 0.8752(4) 0.9230(4) 0.0707(16) Uani 1 1 d . . . . .
H32 H 0.9189 0.8962 0.9739 0.085 Uiso 1 1 calc R U . . .
C33 C 0.6274(5) 0.8097(4) 0.8206(4) 0.0722(17) Uani 1 1 d . . . . .
H33A H 0.6495 0.7622 0.7938 0.087 Uiso 1 1 calc R U . . .
H33B H 0.5415 0.7833 0.7904 0.087 Uiso 1 1 calc R U . . .
C34 C 0.6521(4) 0.8202(4) 0.9146(3) 0.0507(12) Uani 1 1 d . . . . .
C35 C 0.6611(7) 0.8946(6) 0.9752(5) 0.104(2) Uani 1 1 d . . . . .
H35 H 0.6515 0.9426 0.9579 0.125 Uiso 1 1 calc R U . . .
C36 C 0.6830(8) 0.9066(7) 1.0596(5) 0.121(3) Uani 1 1 d . . . . .
H36 H 0.6915 0.9619 1.0998 0.145 Uiso 1 1 calc R U . . .
C37 C 0.6925(7) 0.8332(8) 1.0850(5) 0.114(3) Uani 1 1 d . . . . .
H37 H 0.7032 0.8376 1.1425 0.137 Uiso 1 1 calc R U . . .
C38 C 0.6864(7) 0.7531(8) 1.0255(5) 0.116(3) Uani 1 1 d . . . . .
H38 H 0.6944 0.7041 1.0420 0.139 Uiso 1 1 calc R U . . .
C39 C 0.6677(7) 0.7500(6) 0.9408(5) 0.106(2) Uani 1 1 d . . . . .
H39 H 0.6657 0.6985 0.8999 0.127 Uiso 1 1 calc R U . . .
C40 C 0.6621(4) 0.9615(3) 0.4416(3) 0.0362(10) Uani 1 1 d . . . . .
C41 C 0.7464(4) 0.9398(3) 0.4024(3) 0.0452(11) Uani 1 1 d . . . . .
H41A H 0.7077 0.9155 0.3389 0.054 Uiso 1 1 calc R U . . .
H41B H 0.8182 1.0006 0.4203 0.054 Uiso 1 1 calc R U . . .
C42 C 0.7845(4) 0.8687(4) 0.4256(3) 0.0454(11) Uani 1 1 d . . . . .
C43 C 0.7402(4) 0.7747(4) 0.3649(4) 0.0529(13) Uani 1 1 d . . . . .
C44 C 0.7887(5) 0.7149(4) 0.3887(4) 0.0677(16) Uani 1 1 d . . . . .
H44 H 0.7631 0.6535 0.3483 0.081 Uiso 1 1 calc R U . . .
C45 C 0.8735(6) 0.7480(5) 0.4716(5) 0.0801(19) Uani 1 1 d . . . . .
H45 H 0.9032 0.7077 0.4871 0.096 Uiso 1 1 calc R U . . .
C46 C 0.9150(5) 0.8388(5) 0.5318(4) 0.0718(17) Uani 1 1 d . . . . .
H46 H 0.9713 0.8594 0.5879 0.086 Uiso 1 1 calc R U . . .
C47 C 0.8733(5) 0.8997(4) 0.5091(4) 0.0595(14) Uani 1 1 d . . . . .
H47 H 0.9040 0.9623 0.5495 0.071 Uiso 1 1 calc R U . . .
C48 C 0.5351(5) 0.7225(5) 0.2842(4) 0.0832(19) Uani 1 1 d . . . . .
H48A H 0.4987 0.6605 0.2887 0.125 Uiso 1 1 calc R U . . .
H48B H 0.4852 0.7216 0.2313 0.125 Uiso 1 1 calc R U . . .
H48C H 0.5440 0.7719 0.3342 0.125 Uiso 1 1 calc R U . . .
C49 C 0.6418(7) 0.6639(5) 0.2130(4) 0.098(2) Uani 1 1 d . . . . .
H49A H 0.7206 0.6753 0.2158 0.148 Uiso 1 1 calc R U . . .
H49B H 0.5961 0.6597 0.1569 0.148 Uiso 1 1 calc R U . . .
H49C H 0.6023 0.6042 0.2207 0.148 Uiso 1 1 calc R U . . .
C50 C 0.3487(4) 0.8110(3) 0.4133(3) 0.0380(10) Uani 1 1 d . . . . .
C51 C 0.2628(4) 0.7275(3) 0.3276(3) 0.0437(11) Uani 1 1 d . . . . .
H51A H 0.2073 0.7457 0.2962 0.052 Uiso 1 1 calc R U . . .
H51B H 0.3081 0.7169 0.2924 0.052 Uiso 1 1 calc R U . . .
C52 C 0.1915(4) 0.6334(3) 0.3353(3) 0.0503(12) Uani 1 1 d . . . . .
C53 C 0.1886(4) 0.5478(3) 0.2898(4) 0.0590(14) Uani 1 1 d . . . . .
C54 C 0.1333(6) 0.4662(4) 0.3068(5) 0.088(2) Uani 1 1 d . . . . .
H54 H 0.1341 0.4097 0.2778 0.105 Uiso 1 1 calc R U . . .
C55 C 0.0776(7) 0.4656(5) 0.3645(6) 0.109(3) Uani 1 1 d . . . . .
H55 H 0.0424 0.4096 0.3754 0.131 Uiso 1 1 calc R U . . .
C56 C 0.0731(6) 0.5495(5) 0.4077(5) 0.098(2) Uani 1 1 d . . . . .
H56 H 0.0325 0.5498 0.4455 0.118 Uiso 1 1 calc R U . . .
C57 C 0.1323(5) 0.6330(4) 0.3917(3) 0.0667(16) Uani 1 1 d . . . . .
H57 H 0.1315 0.6897 0.4201 0.080 Uiso 1 1 calc R U . . .
C58 C 0.1789(7) 0.5482(5) 0.1485(5) 0.118(3) Uani 1 1 d . . . . .
H58A H 0.1089 0.4864 0.1143 0.177 Uiso 1 1 calc R U . . .
H58B H 0.2295 0.5620 0.1159 0.177 Uiso 1 1 calc R U . . .
H58C H 0.1550 0.5978 0.1611 0.177 Uiso 1 1 calc R U . . .
C59 C 0.2797(9) 0.4718(5) 0.2088(7) 0.144(4) Uani 1 1 d . . . . .
H59A H 0.2100 0.4091 0.1790 0.216 Uiso 1 1 calc R U . . .
H59B H 0.3289 0.4744 0.2629 0.216 Uiso 1 1 calc R U . . .
H59C H 0.3247 0.4829 0.1721 0.216 Uiso 1 1 calc R 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
Dy1 O4 2.271(3) 2_676 ?
Dy1 O2 2.288(3) . ?
Dy1 O1 2.300(3) . ?
Dy1 N2 2.333(3) . ?
Dy1 O3 2.334(3) . ?
Dy1 N1 2.372(3) . ?
Dy1 O4 2.744(3) . ?
Dy1 C1 2.828(4) . ?
Dy1 C50 2.908(4) . ?
Dy1 Dy1 3.7138(9) 2_676 ?
O1 C40 1.268(5) 2_676 ?
O2 C40 1.257(5) . ?
O3 C50 1.231(5) . ?
O4 C50 1.285(5) . ?
O4 Dy1 2.271(3) 2_676 ?
N1 C1 1.341(5) . ?
N1 C2 1.416(5) . ?
N2 C1 1.329(5) . ?
N2 C14 1.435(5) . ?
N3 C1 1.384(5) . ?
N3 C33 1.458(6) . ?
N3 C26 1.488(6) . ?
N4 C58 1.406(8) . ?
N4 C53 1.406(7) . ?
N4 C59 1.453(8) . ?
N5 C43 1.405(6) . ?
N5 C49 1.438(7) . ?
N5 C48 1.441(7) . ?
C2 C3 1.402(6) . ?
C2 C7 1.425(6) . ?
C3 C4 1.393(6) . ?
C3 C8 1.517(7) . ?
C4 C5 1.382(8) . ?
C5 C6 1.370(8) . ?
C6 C7 1.374(7) . ?
C7 C11 1.499(7) . ?
C8 C9 1.541(7) . ?
C8 C10 1.546(7) . ?
C11 C12 1.537(7) . ?
C11 C13 1.554(7) . ?
C14 C19 1.395(6) . ?
C14 C15 1.419(6) . ?
C15 C16 1.398(6) . ?
C15 C20 1.488(7) . ?
C16 C17 1.377(8) . ?
C17 C18 1.360(7) . ?
C18 C19 1.402(6) . ?
C19 C23 1.531(6) . ?
C20 C22 1.527(8) . ?
C20 C21 1.547(7) . ?
C23 C25 1.512(8) . ?
C23 C24 1.539(7) . ?
C26 C27 1.506(7) . ?
C27 C28 1.364(7) . ?
C27 C32 1.397(7) . ?
C28 C29 1.410(9) . ?
C29 C30 1.346(10) . ?
C30 C31 1.365(10) . ?
C31 C32 1.394(8) . ?
C33 C34 1.499(7) . ?
C34 C35 1.321(8) . ?
C34 C39 1.375(8) . ?
C35 C36 1.338(9) . ?
C36 C37 1.389(11) . ?
C37 C38 1.393(12) . ?
C38 C39 1.383(9) . ?
C40 O1 1.268(5) 2_676 ?
C40 C41 1.525(6) . ?
C41 C42 1.506(6) . ?
C42 C43 1.403(7) . ?
C42 C47 1.411(7) . ?
C43 C44 1.419(7) . ?
C44 C45 1.376(8) . ?
C45 C46 1.367(8) . ?
C46 C47 1.375(7) . ?
C50 C51 1.504(6) . ?
C51 C52 1.502(6) . ?
C52 C57 1.372(7) . ?
C52 C53 1.389(7) . ?
C53 C54 1.376(7) . ?
C54 C55 1.358(10) . ?
C55 C56 1.404(10) . ?
C56 C57 1.401(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Dy1 O2 82.46(10) 2_676 . ?
O4 Dy1 O1 76.87(10) 2_676 . ?
O2 Dy1 O1 141.18(10) . . ?
O4 Dy1 N2 144.93(11) 2_676 . ?
O2 Dy1 N2 110.89(11) . . ?
O1 Dy1 N2 104.81(10) . . ?
O4 Dy1 O3 134.91(10) 2_676 . ?
O2 Dy1 O3 85.73(11) . . ?
O1 Dy1 O3 86.11(11) . . ?
N2 Dy1 O3 79.63(11) . . ?
O4 Dy1 N1 91.32(10) 2_676 . ?
O2 Dy1 N1 96.61(11) . . ?
O1 Dy1 N1 116.17(11) . . ?
N2 Dy1 N1 55.91(11) . . ?
O3 Dy1 N1 133.32(10) . . ?
O4 Dy1 O4 84.93(9) 2_676 . ?
O2 Dy1 O4 72.03(10) . . ?
O1 Dy1 O4 73.70(10) . . ?
N2 Dy1 O4 129.67(10) . . ?
O3 Dy1 O4 50.09(9) . . ?
N1 Dy1 O4 168.39(9) . . ?
O4 Dy1 C1 118.96(11) 2_676 . ?
O2 Dy1 C1 104.33(11) . . ?
O1 Dy1 C1 114.40(10) . . ?
N2 Dy1 C1 27.78(11) . . ?
O3 Dy1 C1 106.12(11) . . ?
N1 Dy1 C1 28.18(11) . . ?
O4 Dy1 C1 155.60(10) . . ?
O4 Dy1 C50 111.00(11) 2_676 . ?
O2 Dy1 C50 76.44(11) . . ?
O1 Dy1 C50 80.81(11) . . ?
N2 Dy1 C50 103.74(12) . . ?
O3 Dy1 C50 24.13(10) . . ?
N1 Dy1 C50 155.13(12) . . ?
O4 Dy1 C50 26.07(10) . . ?
C1 Dy1 C50 129.77(12) . . ?
O4 Dy1 Dy1 47.40(7) 2_676 2_676 ?
O2 Dy1 Dy1 72.05(7) . 2_676 ?
O1 Dy1 Dy1 69.73(7) . 2_676 ?
N2 Dy1 Dy1 166.50(8) . 2_676 ?
O3 Dy1 Dy1 87.57(7) . 2_676 ?
N1 Dy1 Dy1 137.55(7) . 2_676 ?
O4 Dy1 Dy1 37.53(5) . 2_676 ?
C1 Dy1 Dy1 165.71(8) . 2_676 ?
C50 Dy1 Dy1 63.60(9) . 2_676 ?
C40 O1 Dy1 137.7(3) 2_676 . ?
C40 O2 Dy1 135.1(3) . . ?
C50 O3 Dy1 105.1(3) . . ?
C50 O4 Dy1 179.1(3) . 2_676 ?
C50 O4 Dy1 84.1(2) . . ?
Dy1 O4 Dy1 95.07(9) 2_676 . ?
C1 N1 C2 127.4(3) . . ?
C1 N1 Dy1 95.2(2) . . ?
C2 N1 Dy1 132.8(2) . . ?
C1 N2 C14 129.6(3) . . ?
C1 N2 Dy1 97.3(2) . . ?
C14 N2 Dy1 131.6(2) . . ?
C1 N3 C33 123.2(4) . . ?
C1 N3 C26 120.8(4) . . ?
C33 N3 C26 114.5(4) . . ?
C58 N4 C53 115.0(6) . . ?
C58 N4 C59 109.6(6) . . ?
C53 N4 C59 116.7(5) . . ?
C43 N5 C49 116.3(5) . . ?
C43 N5 C48 112.9(4) . . ?
C49 N5 C48 110.4(5) . . ?
N2 C1 N1 111.4(3) . . ?
N2 C1 N3 124.9(4) . . ?
N1 C1 N3 123.7(4) . . ?
N2 C1 Dy1 54.9(2) . . ?
N1 C1 Dy1 56.65(19) . . ?
N3 C1 Dy1 176.1(3) . . ?
C3 C2 N1 119.5(4) . . ?
C3 C2 C7 119.0(4) . . ?
N1 C2 C7 121.3(4) . . ?
C4 C3 C2 119.5(5) . . ?
C4 C3 C8 118.2(4) . . ?
C2 C3 C8 122.3(4) . . ?
C5 C4 C3 120.2(5) . . ?
C6 C5 C4 121.0(5) . . ?
C5 C6 C7 120.4(5) . . ?
C6 C7 C2 119.9(5) . . ?
C6 C7 C11 118.6(5) . . ?
C2 C7 C11 121.4(4) . . ?
C3 C8 C9 111.6(4) . . ?
C3 C8 C10 111.9(4) . . ?
C9 C8 C10 109.6(4) . . ?
C7 C11 C12 113.9(5) . . ?
C7 C11 C13 110.2(4) . . ?
C12 C11 C13 110.1(5) . . ?
C19 C14 C15 121.2(4) . . ?
C19 C14 N2 121.7(4) . . ?
C15 C14 N2 116.8(4) . . ?
C16 C15 C14 117.4(5) . . ?
C16 C15 C20 120.2(4) . . ?
C14 C15 C20 122.3(4) . . ?
C17 C16 C15 121.4(5) . . ?
C18 C17 C16 120.3(5) . . ?
C17 C18 C19 121.6(5) . . ?
C14 C19 C18 118.0(4) . . ?
C14 C19 C23 122.3(4) . . ?
C18 C19 C23 119.6(4) . . ?
C15 C20 C22 112.1(5) . . ?
C15 C20 C21 112.0(5) . . ?
C22 C20 C21 110.3(5) . . ?
C25 C23 C19 111.1(5) . . ?
C25 C23 C24 110.4(5) . . ?
C19 C23 C24 113.7(4) . . ?
N3 C26 C27 114.6(4) . . ?
C28 C27 C32 119.6(5) . . ?
C28 C27 C26 121.0(5) . . ?
C32 C27 C26 119.3(5) . . ?
C27 C28 C29 120.5(6) . . ?
C30 C29 C28 118.5(7) . . ?
C29 C30 C31 122.7(7) . . ?
C30 C31 C32 119.1(7) . . ?
C31 C32 C27 119.5(6) . . ?
N3 C33 C34 117.0(5) . . ?
C35 C34 C39 117.2(6) . . ?
C35 C34 C33 123.5(5) . . ?
C39 C34 C33 119.3(6) . . ?
C34 C35 C36 125.2(8) . . ?
C35 C36 C37 117.5(9) . . ?
C36 C37 C38 120.8(7) . . ?
C39 C38 C37 116.6(8) . . ?
C34 C39 C38 122.5(8) . . ?
O2 C40 O1 123.8(4) . 2_676 ?
O2 C40 C41 120.5(4) . . ?
O1 C40 C41 115.7(4) 2_676 . ?
C42 C41 C40 117.4(4) . . ?
C43 C42 C47 118.8(5) . . ?
C43 C42 C41 122.1(4) . . ?
C47 C42 C41 119.0(5) . . ?
C42 C43 N5 119.5(4) . . ?
C42 C43 C44 118.9(5) . . ?
N5 C43 C44 121.6(5) . . ?
C45 C44 C43 119.9(6) . . ?
C46 C45 C44 121.5(6) . . ?
C45 C46 C47 119.8(6) . . ?
C46 C47 C42 121.1(5) . . ?
O3 C50 O4 120.2(4) . . ?
O3 C50 C51 121.4(4) . . ?
O4 C50 C51 118.3(4) . . ?
O3 C50 Dy1 50.8(2) . . ?
O4 C50 Dy1 69.8(2) . . ?
C51 C50 Dy1 169.7(3) . . ?
C52 C51 C50 115.4(4) . . ?
C57 C52 C53 119.2(5) . . ?
C57 C52 C51 119.2(5) . . ?
C53 C52 C51 121.6(5) . . ?
C54 C53 C52 119.2(6) . . ?
C54 C53 N4 121.3(6) . . ?
C52 C53 N4 119.6(4) . . ?
C55 C54 C53 122.1(6) . . ?
C54 C55 C56 119.9(6) . . ?
C57 C56 C55 117.5(7) . . ?
C52 C57 C56 121.9(6) . . ?

_refine_diff_density_max         1.004
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_a60410a
_database_code_depnum_ccdc_archive 'CCDC 1541962'
_audit_update_record             
;
2017-04-04 deposited with the CCDC.
2017-05-23 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            'C114 H144 N10 S4 Y2'
_chemical_formula_weight         1960.44

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 438 63 ' '
2 0.000 0.500 0.500 370 70 ' '
3 0.057 0.655 0.692 29 2 ' '
4 0.042 0.865 0.708 10 0 ' '
5 0.050 0.039 0.461 9 0 ' '
6 0.055 0.108 0.038 9 0 ' '
7 0.125 0.079 0.282 10 1 ' '
8 0.500 0.000 0.500 438 63 ' '
9 0.500 0.000 0.000 370 70 ' '
10 0.375 0.579 0.218 10 1 ' '
11 0.443 0.155 0.808 29 2 ' '
12 0.450 0.539 0.038 9 0 ' '
13 0.445 0.608 0.462 9 0 ' '
14 0.458 0.365 0.792 10 0 ' '
15 0.557 0.845 0.192 29 2 ' '
16 0.542 0.635 0.208 10 0 ' '
17 0.550 0.461 0.961 9 0 ' '
18 0.555 0.391 0.538 9 0 ' '
19 0.625 0.421 0.782 10 1 ' '
20 0.875 0.921 0.718 10 1 ' '
21 0.943 0.345 0.308 29 2 ' '
22 0.958 0.135 0.292 10 0 ' '
23 0.950 0.961 0.538 9 0 ' '
24 0.945 0.891 0.962 9 0 ' '
_platon_squeeze_details          
; 
;


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

_cell_length_a                   15.488(2)
_cell_length_b                   23.909(3)
_cell_length_c                   31.418(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.781(2)
_cell_angle_gamma                90
_cell_volume                     11497(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    7744
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      24.46

_exptl_crystal_description       sheet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_F_000             4160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.125
_shelx_estimated_absorpt_T_min   0.662
_shelx_estimated_absorpt_T_max   0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4853
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56587
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.075
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             20283
_reflns_number_gt                12045
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+0.5362P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20283
_refine_ls_number_parameters     1183
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1212
_refine_ls_wR_factor_gt          0.1116
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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
Y1 Y 0.53439(2) 0.64215(2) 0.78534(2) 0.03240(10) Uani 1 1 d . . . . .
Y2 Y 0.58005(2) 0.66340(2) 0.68524(2) 0.03481(10) Uani 1 1 d . . . . .
S1 S 0.61778(5) 0.56768(4) 0.73571(3) 0.0377(2) Uani 1 1 d . . . . .
S2 S 0.42727(5) 0.61724(4) 0.70751(3) 0.0382(2) Uani 1 1 d . . . . .
S3 S 0.49659(5) 0.73821(4) 0.73627(3) 0.0372(2) Uani 1 1 d . . . . .
S4 S 0.68671(5) 0.68878(4) 0.76332(3) 0.0380(2) Uani 1 1 d . . . . .
N1 N 0.43907(17) 0.65424(11) 0.83557(8) 0.0352(7) Uani 1 1 d . . . . .
N2 N 0.56657(16) 0.61224(11) 0.85622(8) 0.0337(7) Uani 1 1 d . . . . .
N3 N 0.47236(18) 0.62338(12) 0.90942(9) 0.0422(8) Uani 1 1 d . . . . .
N4 N 0.56004(17) 0.64052(11) 0.61265(8) 0.0348(7) Uani 1 1 d . . . . .
N5 N 0.65695(17) 0.70612(11) 0.63618(8) 0.0348(7) Uani 1 1 d . . . . .
N6 N 0.63635(18) 0.68418(12) 0.55989(8) 0.0404(7) Uani 1 1 d . . . . .
N7 N 0.9144(2) 0.54398(16) 0.76611(16) 0.0787(12) Uani 1 1 d . . . . .
N8 N 0.2937(2) 0.45556(14) 0.71893(10) 0.0563(9) Uani 1 1 d . . . . .
N9 N 0.2140(3) 0.7633(2) 0.67333(15) 0.0885(13) Uani 1 1 d . . . . .
N10 N 0.8947(2) 0.78349(17) 0.78688(13) 0.0730(11) Uani 1 1 d . . . . .
C1 C 0.4915(2) 0.62978(13) 0.86845(11) 0.0335(8) Uani 1 1 d . . . . .
C2 C 0.3623(2) 0.68802(15) 0.83631(10) 0.0345(8) Uani 1 1 d . . . . .
C3 C 0.3672(2) 0.74277(15) 0.84965(11) 0.0426(9) Uani 1 1 d . . . . .
C4 C 0.2910(3) 0.77457(17) 0.84456(13) 0.0571(11) Uani 1 1 d . . . . .
H4 H 0.2941 0.8120 0.8528 0.069 Uiso 1 1 calc R U . . .
C5 C 0.2124(3) 0.7525(2) 0.82789(13) 0.0602(12) Uani 1 1 d . . . . .
H5 H 0.1623 0.7745 0.8254 0.072 Uiso 1 1 calc R U . . .
C6 C 0.2072(2) 0.69898(18) 0.81506(12) 0.0537(11) Uani 1 1 d . . . . .
H6 H 0.1530 0.6840 0.8039 0.064 Uiso 1 1 calc R U . . .
C7 C 0.2812(2) 0.66537(16) 0.81818(12) 0.0459(9) Uani 1 1 d . . . . .
C8 C 0.4522(3) 0.77134(17) 0.86986(14) 0.0587(11) Uani 1 1 d . . . . .
H8 H 0.4992 0.7435 0.8732 0.070 Uiso 1 1 calc R U . . .
C9 C 0.4762(3) 0.81876(19) 0.84050(15) 0.0796(14) Uani 1 1 d . . . . .
H9A H 0.4307 0.8464 0.8371 0.119 Uiso 1 1 calc R U . . .
H9B H 0.4826 0.8037 0.8128 0.119 Uiso 1 1 calc R U . . .
H9C H 0.5301 0.8357 0.8533 0.119 Uiso 1 1 calc R U . . .
C10 C 0.4443(3) 0.7955(2) 0.91440(15) 0.0892(16) Uani 1 1 d . . . . .
H10A H 0.3988 0.8231 0.9116 0.134 Uiso 1 1 calc R U . . .
H10B H 0.4987 0.8125 0.9265 0.134 Uiso 1 1 calc R U . . .
H10C H 0.4306 0.7660 0.9330 0.134 Uiso 1 1 calc R U . . .
C11 C 0.2714(3) 0.6056(2) 0.80193(18) 0.0845(16) Uani 1 1 d . . . . .
H11 H 0.3299 0.5899 0.8022 0.101 Uiso 1 1 calc R U . . .
C12 C 0.2231(4) 0.5693(2) 0.83052(19) 0.140(3) Uani 1 1 d . . . . .
H12A H 0.2561 0.5676 0.8590 0.211 Uiso 1 1 calc R U . . .
H12B H 0.2160 0.5323 0.8187 0.211 Uiso 1 1 calc R U . . .
H12C H 0.1667 0.5852 0.8319 0.211 Uiso 1 1 calc R U . . .
C13 C 0.2226(3) 0.6029(2) 0.75545(16) 0.102(2) Uani 1 1 d . . . . .
H13A H 0.1653 0.6185 0.7544 0.152 Uiso 1 1 calc R U . . .
H13B H 0.2179 0.5646 0.7461 0.152 Uiso 1 1 calc R U . . .
H13C H 0.2544 0.6238 0.7368 0.152 Uiso 1 1 calc R U . . .
C14 C 0.6189(2) 0.56560(15) 0.87358(10) 0.0373(9) Uani 1 1 d . . . . .
C15 C 0.5874(3) 0.51072(16) 0.86891(12) 0.0484(10) Uani 1 1 d . . . . .
C16 C 0.6436(3) 0.46661(19) 0.88123(15) 0.0753(14) Uani 1 1 d . . . . .
H16 H 0.6223 0.4302 0.8788 0.090 Uiso 1 1 calc R U . . .
C17 C 0.7290(4) 0.4756(2) 0.89671(16) 0.0947(18) Uani 1 1 d . . . . .
H17 H 0.7661 0.4453 0.9039 0.114 Uiso 1 1 calc R U . . .
C18 C 0.7612(3) 0.5294(2) 0.90191(14) 0.0727(13) Uani 1 1 d . . . . .
H18 H 0.8197 0.5352 0.9130 0.087 Uiso 1 1 calc R U . . .
C19 C 0.7067(2) 0.57501(16) 0.89060(11) 0.0457(10) Uani 1 1 d . . . . .
C20 C 0.4947(3) 0.49620(18) 0.85040(14) 0.0694(13) Uani 1 1 d . . . . .
H20 H 0.4578 0.5272 0.8574 0.083 Uiso 1 1 calc R U . . .
C21 C 0.4833(3) 0.4920(3) 0.80308(15) 0.112(2) Uani 1 1 d . . . . .
H21A H 0.4971 0.5273 0.7912 0.168 Uiso 1 1 calc R U . . .
H21B H 0.4239 0.4823 0.7923 0.168 Uiso 1 1 calc R U . . .
H21C H 0.5216 0.4637 0.7950 0.168 Uiso 1 1 calc R U . . .
C22 C 0.4578(4) 0.4426(2) 0.86751(18) 0.1077(19) Uani 1 1 d . . . . .
H22A H 0.3969 0.4395 0.8562 0.162 Uiso 1 1 calc R U . . .
H22B H 0.4650 0.4440 0.8984 0.162 Uiso 1 1 calc R U . . .
H22C H 0.4886 0.4108 0.8587 0.162 Uiso 1 1 calc R U . . .
C23 C 0.7464(2) 0.63336(16) 0.89754(12) 0.0520(10) Uani 1 1 d . . . . .
H23 H 0.7000 0.6606 0.8885 0.062 Uiso 1 1 calc R U . . .
C24 C 0.7819(3) 0.64444(18) 0.94568(12) 0.0680(13) Uani 1 1 d . . . . .
H24A H 0.7356 0.6400 0.9625 0.102 Uiso 1 1 calc R U . . .
H24B H 0.8044 0.6819 0.9490 0.102 Uiso 1 1 calc R U . . .
H24C H 0.8278 0.6183 0.9554 0.102 Uiso 1 1 calc R U . . .
C25 C 0.8197(3) 0.64386(18) 0.87086(13) 0.0663(12) Uani 1 1 d . . . . .
H25A H 0.8660 0.6174 0.8789 0.099 Uiso 1 1 calc R U . . .
H25B H 0.8418 0.6811 0.8761 0.099 Uiso 1 1 calc R U . . .
H25C H 0.7973 0.6396 0.8408 0.099 Uiso 1 1 calc R U . . .
C26 C 0.3840(2) 0.62916(17) 0.92010(12) 0.0568(11) Uani 1 1 d . . . . .
H26A H 0.3433 0.6339 0.8936 0.068 Uiso 1 1 calc R U . . .
H26B H 0.3815 0.6627 0.9373 0.068 Uiso 1 1 calc R U . . .
C27 C 0.3545(3) 0.5789(2) 0.94499(14) 0.0740(14) Uani 1 1 d . . . . .
C28 C 0.3841(4) 0.5269(2) 0.94239(16) 0.0985(18) Uani 1 1 d . . . . .
H28 H 0.4295 0.5202 0.9268 0.118 Uiso 1 1 calc R U . . .
C29 C 0.3487(5) 0.4821(3) 0.9625(2) 0.145(3) Uani 1 1 d . . . . .
H29 H 0.3676 0.4459 0.9583 0.173 Uiso 1 1 calc R U . . .
C30 C 0.2895(6) 0.4907(4) 0.9872(3) 0.171(4) Uani 1 1 d . . . . .
H30 H 0.2686 0.4609 1.0017 0.206 Uiso 1 1 calc R U . . .
C31 C 0.2585(6) 0.5430(5) 0.9916(3) 0.209(5) Uani 1 1 d . . . . .
H31 H 0.2155 0.5491 1.0087 0.251 Uiso 1 1 calc R U . . .
C32 C 0.2914(4) 0.5882(3) 0.9703(2) 0.159(3) Uani 1 1 d . . . . .
H32 H 0.2704 0.6241 0.9734 0.191 Uiso 1 1 calc R U . . .
C33 C 0.5418(3) 0.6184(2) 0.94691(12) 0.0656(13) Uani 1 1 d . . . . .
H33A H 0.5979 0.6175 0.9369 0.079 Uiso 1 1 calc R U . . .
H33B H 0.5347 0.5831 0.9613 0.079 Uiso 1 1 calc R U . . .
C34 C 0.5420(3) 0.66555(18) 0.97928(11) 0.0906(18) Uani 1 1 d G . . . .
C35 C 0.5893(3) 0.7140(2) 0.97484(13) 0.123(2) Uani 1 1 d G . . . .
H35 H 0.6220 0.7172 0.9525 0.147 Uiso 1 1 calc R U . . .
C36 C 0.5878(3) 0.75780(18) 1.00386(19) 0.208(5) Uani 1 1 d G . . . .
H36 H 0.6195 0.7902 1.0009 0.250 Uiso 1 1 calc R U . . .
C37 C 0.5390(4) 0.7530(2) 1.03731(15) 0.298(10) Uani 1 1 d G . . . .
H37 H 0.5380 0.7823 1.0567 0.358 Uiso 1 1 calc R U . . .
C38 C 0.4917(3) 0.7045(3) 1.04175(11) 0.230(6) Uani 1 1 d G . . . .
H38 H 0.4590 0.7014 1.0641 0.275 Uiso 1 1 calc R U . . .
C39 C 0.4932(3) 0.6608(2) 1.01273(14) 0.163(3) Uani 1 1 d G . . . .
H39 H 0.4615 0.6284 1.0157 0.196 Uiso 1 1 calc R U . . .
C40 C 0.6183(2) 0.67701(14) 0.60131(11) 0.0354(8) Uani 1 1 d . . . . .
C41 C 0.4886(2) 0.61441(16) 0.58540(10) 0.0393(9) Uani 1 1 d . . . . .
C42 C 0.4872(2) 0.55568(16) 0.58351(11) 0.0483(10) Uani 1 1 d . . . . .
C43 C 0.4171(3) 0.5300(2) 0.55718(14) 0.0725(13) Uani 1 1 d . . . . .
H43 H 0.4152 0.4912 0.5553 0.087 Uiso 1 1 calc R U . . .
C44 C 0.3519(3) 0.5606(2) 0.53433(15) 0.0819(15) Uani 1 1 d . . . . .
H44 H 0.3065 0.5429 0.5166 0.098 Uiso 1 1 calc R U . . .
C45 C 0.3534(3) 0.6175(2) 0.53750(13) 0.0658(12) Uani 1 1 d . . . . .
H45 H 0.3083 0.6381 0.5219 0.079 Uiso 1 1 calc R U . . .
C46 C 0.4209(2) 0.64577(16) 0.56355(11) 0.0449(9) Uani 1 1 d . . . . .
C47 C 0.5607(3) 0.52034(16) 0.60816(13) 0.0557(11) Uani 1 1 d . . . . .
H47 H 0.5776 0.5385 0.6362 0.067 Uiso 1 1 calc R U . . .
C48 C 0.6416(3) 0.5192(2) 0.58648(16) 0.0923(16) Uani 1 1 d . . . . .
H48A H 0.6274 0.5030 0.5583 0.138 Uiso 1 1 calc R U . . .
H48B H 0.6860 0.4972 0.6034 0.138 Uiso 1 1 calc R U . . .
H48C H 0.6625 0.5566 0.5840 0.138 Uiso 1 1 calc R U . . .
C49 C 0.5333(3) 0.46039(17) 0.61750(15) 0.0871(15) Uani 1 1 d . . . . .
H49A H 0.5288 0.4385 0.5916 0.131 Uiso 1 1 calc R U . . .
H49B H 0.4777 0.4611 0.6275 0.131 Uiso 1 1 calc R U . . .
H49C H 0.5762 0.4441 0.6392 0.131 Uiso 1 1 calc R U . . .
C50 C 0.4189(2) 0.70960(16) 0.56805(11) 0.0483(10) Uani 1 1 d . . . . .
H50 H 0.4790 0.7229 0.5689 0.058 Uiso 1 1 calc R U . . .
C51 C 0.3626(3) 0.7402(2) 0.53096(14) 0.0814(15) Uani 1 1 d . . . . .
H51A H 0.3794 0.7287 0.5041 0.122 Uiso 1 1 calc R U . . .
H51B H 0.3709 0.7798 0.5345 0.122 Uiso 1 1 calc R U . . .
H51C H 0.3022 0.7312 0.5311 0.122 Uiso 1 1 calc R U . . .
C52 C 0.3902(3) 0.72627(19) 0.61088(13) 0.0792(14) Uani 1 1 d . . . . .
H52A H 0.3959 0.7660 0.6147 0.119 Uiso 1 1 calc R U . . .
H52B H 0.4263 0.7076 0.6341 0.119 Uiso 1 1 calc R U . . .
H52C H 0.3303 0.7157 0.6106 0.119 Uiso 1 1 calc R U . . .
C53 C 0.7376(2) 0.73520(15) 0.64171(11) 0.0405(9) Uani 1 1 d . . . . .
C54 C 0.7378(2) 0.79140(16) 0.65536(11) 0.0461(10) Uani 1 1 d . . . . .
C55 C 0.8152(3) 0.82064(19) 0.66275(13) 0.0649(12) Uani 1 1 d . . . . .
H55 H 0.8156 0.8577 0.6717 0.078 Uiso 1 1 calc R U . . .
C56 C 0.8916(3) 0.7950(2) 0.65694(15) 0.0785(14) Uani 1 1 d . . . . .
H56 H 0.9433 0.8155 0.6607 0.094 Uiso 1 1 calc R U . . .
C57 C 0.8934(3) 0.7394(2) 0.64558(13) 0.0663(12) Uani 1 1 d . . . . .
H57 H 0.9464 0.7226 0.6428 0.080 Uiso 1 1 calc R U . . .
C58 C 0.8173(2) 0.70807(16) 0.63824(11) 0.0464(10) Uani 1 1 d . . . . .
C59 C 0.6522(3) 0.82095(16) 0.66094(13) 0.0550(11) Uani 1 1 d . . . . .
H59 H 0.6188 0.7948 0.6761 0.066 Uiso 1 1 calc R U . . .
C60 C 0.6655(3) 0.87425(17) 0.68833(14) 0.0754(14) Uani 1 1 d . . . . .
H60A H 0.7048 0.8666 0.7144 0.113 Uiso 1 1 calc R U . . .
H60B H 0.6103 0.8864 0.6954 0.113 Uiso 1 1 calc R U . . .
H60C H 0.6896 0.9031 0.6724 0.113 Uiso 1 1 calc R U . . .
C61 C 0.5956(3) 0.83434(19) 0.61764(14) 0.0741(13) Uani 1 1 d . . . . .
H61A H 0.6277 0.8580 0.6009 0.111 Uiso 1 1 calc R U . . .
H61B H 0.5434 0.8532 0.6227 0.111 Uiso 1 1 calc R U . . .
H61C H 0.5802 0.8002 0.6022 0.111 Uiso 1 1 calc R U . . .
C62 C 0.8201(2) 0.64642(16) 0.62934(13) 0.0548(11) Uani 1 1 d . . . . .
H62 H 0.7688 0.6378 0.6080 0.066 Uiso 1 1 calc R U . . .
C63 C 0.8114(3) 0.6125(2) 0.66952(15) 0.0916(16) Uani 1 1 d . . . . .
H63A H 0.8604 0.6199 0.6914 0.137 Uiso 1 1 calc R U . . .
H63B H 0.8098 0.5733 0.6626 0.137 Uiso 1 1 calc R U . . .
H63C H 0.7584 0.6227 0.6799 0.137 Uiso 1 1 calc R U . . .
C64 C 0.9005(3) 0.6272(2) 0.61015(17) 0.0967(17) Uani 1 1 d . . . . .
H64A H 0.9079 0.6508 0.5862 0.145 Uiso 1 1 calc R U . . .
H64B H 0.8925 0.5892 0.6005 0.145 Uiso 1 1 calc R U . . .
H64C H 0.9515 0.6297 0.6317 0.145 Uiso 1 1 calc R U . . .
C65 C 0.5994(3) 0.64676(16) 0.52446(11) 0.0506(10) Uani 1 1 d . . . . .
H65A H 0.5481 0.6646 0.5086 0.061 Uiso 1 1 calc R U . . .
H65B H 0.5802 0.6127 0.5369 0.061 Uiso 1 1 calc R U . . .
C66 C 0.6598(3) 0.63125(17) 0.49327(13) 0.0560(11) Uani 1 1 d . . . . .
C67 C 0.7387(4) 0.6069(2) 0.50517(16) 0.0948(17) Uani 1 1 d . . . . .
H67 H 0.7595 0.6023 0.5343 0.114 Uiso 1 1 calc R U . . .
C68 C 0.7889(5) 0.5886(3) 0.4754(2) 0.142(3) Uani 1 1 d . . . . .
H68 H 0.8436 0.5730 0.4844 0.170 Uiso 1 1 calc R U . . .
C69 C 0.7585(6) 0.5933(3) 0.4333(3) 0.131(3) Uani 1 1 d . . . . .
H69 H 0.7919 0.5799 0.4133 0.157 Uiso 1 1 calc R U . . .
C70 C 0.6806(5) 0.6172(3) 0.41938(17) 0.110(2) Uani 1 1 d . . . . .
H70 H 0.6608 0.6210 0.3901 0.132 Uiso 1 1 calc R U . . .
C71 C 0.6299(3) 0.63611(18) 0.44961(14) 0.0717(13) Uani 1 1 d . . . . .
H71 H 0.5756 0.6521 0.4403 0.086 Uiso 1 1 calc R U . . .
C72 C 0.6899(2) 0.73137(16) 0.54807(11) 0.0486(10) Uani 1 1 d . . . . .
H72A H 0.7490 0.7183 0.5477 0.058 Uiso 1 1 calc R U . . .
H72B H 0.6923 0.7601 0.5700 0.058 Uiso 1 1 calc R U . . .
C73 C 0.6556(3) 0.75692(16) 0.50490(12) 0.0506(10) Uani 1 1 d . . . . .
C74 C 0.5727(3) 0.7776(2) 0.49563(14) 0.0744(14) Uani 1 1 d . . . . .
H74 H 0.5367 0.7769 0.5168 0.089 Uiso 1 1 calc R U . . .
C75 C 0.5404(4) 0.8000(2) 0.45483(18) 0.0981(18) Uani 1 1 d . . . . .
H75 H 0.4831 0.8127 0.4486 0.118 Uiso 1 1 calc R U . . .
C76 C 0.5953(5) 0.8027(2) 0.42448(17) 0.101(2) Uani 1 1 d . . . . .
H76 H 0.5752 0.8176 0.3974 0.122 Uiso 1 1 calc R U . . .
C77 C 0.6792(4) 0.7837(2) 0.43377(15) 0.0854(16) Uani 1 1 d . . . . .
H77 H 0.7165 0.7864 0.4133 0.102 Uiso 1 1 calc R U . . .
C78 C 0.7087(3) 0.76056(17) 0.47334(13) 0.0607(12) Uani 1 1 d . . . . .
H78 H 0.7656 0.7470 0.4791 0.073 Uiso 1 1 calc R U . . .
C79 C 0.7296(2) 0.55089(15) 0.76127(11) 0.0455(9) Uani 1 1 d . . . . .
H79A H 0.7650 0.5844 0.7618 0.055 Uiso 1 1 calc R U . . .
H79B H 0.7281 0.5399 0.7909 0.055 Uiso 1 1 calc R U . . .
C80 C 0.7733(2) 0.50463(15) 0.73914(12) 0.0444(9) Uani 1 1 d . . . . .
C81 C 0.8629(3) 0.50317(17) 0.74154(13) 0.0555(11) Uani 1 1 d . . . . .
C82 C 0.9007(3) 0.4621(2) 0.71926(18) 0.0873(16) Uani 1 1 d . . . . .
H82 H 0.9611 0.4612 0.7207 0.105 Uiso 1 1 calc R U . . .
C83 C 0.8510(4) 0.4230(3) 0.69519(19) 0.106(2) Uani 1 1 d . . . . .
H83 H 0.8776 0.3955 0.6807 0.128 Uiso 1 1 calc R U . . .
C84 C 0.7628(4) 0.4242(2) 0.69248(16) 0.0937(17) Uani 1 1 d . . . . .
H84 H 0.7288 0.3980 0.6757 0.112 Uiso 1 1 calc R U . . .
C85 C 0.7234(3) 0.46429(17) 0.71465(14) 0.0695(13) Uani 1 1 d . . . . .
H85 H 0.6630 0.4643 0.7132 0.083 Uiso 1 1 calc R U . . .
C86 C 0.9241(3) 0.5354(2) 0.81209(19) 0.107(2) Uani 1 1 d . . . . .
H86A H 0.8682 0.5266 0.8201 0.160 Uiso 1 1 calc R U . . .
H86B H 0.9466 0.5689 0.8267 0.160 Uiso 1 1 calc R U . . .
H86C H 0.9638 0.5051 0.8201 0.160 Uiso 1 1 calc R U . . .
C87 C 0.9983(3) 0.5582(3) 0.7526(2) 0.133(2) Uani 1 1 d . . . . .
H87A H 1.0399 0.5290 0.7613 0.199 Uiso 1 1 calc R U . . .
H87B H 1.0194 0.5928 0.7657 0.199 Uiso 1 1 calc R U . . .
H87C H 0.9905 0.5620 0.7218 0.199 Uiso 1 1 calc R U . . .
C88 C 0.4034(2) 0.54353(15) 0.69384(12) 0.0522(10) Uani 1 1 d . . . . .
H88A H 0.4430 0.5306 0.6748 0.063 Uiso 1 1 calc R U . . .
H88B H 0.4140 0.5213 0.7199 0.063 Uiso 1 1 calc R U . . .
C89 C 0.3106(2) 0.53438(16) 0.67230(12) 0.0477(10) Uani 1 1 d . . . . .
C90 C 0.2579(3) 0.49247(17) 0.68572(12) 0.0501(10) Uani 1 1 d . . . . .
C91 C 0.1718(3) 0.4887(2) 0.66735(17) 0.0797(15) Uani 1 1 d . . . . .
H91 H 0.1360 0.4616 0.6768 0.096 Uiso 1 1 calc R U . . .
C92 C 0.1387(4) 0.5245(3) 0.6354(2) 0.112(2) Uani 1 1 d . . . . .
H92 H 0.0801 0.5217 0.6235 0.134 Uiso 1 1 calc R U . . .
C93 C 0.1902(4) 0.5652(3) 0.62032(18) 0.115(2) Uani 1 1 d . . . . .
H93 H 0.1669 0.5890 0.5980 0.138 Uiso 1 1 calc R U . . .
C94 C 0.2768(3) 0.5699(2) 0.63903(14) 0.0792(14) Uani 1 1 d . . . . .
H94 H 0.3123 0.5969 0.6293 0.095 Uiso 1 1 calc R U . . .
C95 C 0.3561(3) 0.41583(17) 0.70711(14) 0.0745(13) Uani 1 1 d . . . . .
H95A H 0.3261 0.3878 0.6886 0.112 Uiso 1 1 calc R U . . .
H95B H 0.3865 0.3984 0.7326 0.112 Uiso 1 1 calc R U . . .
H95C H 0.3973 0.4349 0.6923 0.112 Uiso 1 1 calc R U . . .
C96 C 0.2305(3) 0.4273(2) 0.74224(16) 0.0998(18) Uani 1 1 d . . . . .
H96A H 0.1877 0.4538 0.7486 0.150 Uiso 1 1 calc R U . . .
H96B H 0.2606 0.4119 0.7686 0.150 Uiso 1 1 calc R U . . .
H96C H 0.2021 0.3978 0.7247 0.150 Uiso 1 1 calc R U . . .
C97 C 0.3796(2) 0.75291(15) 0.72537(11) 0.0446(9) Uani 1 1 d . . . . .
H97A H 0.3502 0.7207 0.7110 0.054 Uiso 1 1 calc R U . . .
H97B H 0.3583 0.7575 0.7527 0.054 Uiso 1 1 calc R U . . .
C98 C 0.3543(3) 0.80424(16) 0.69805(12) 0.0470(10) Uani 1 1 d . . . . .
C99 C 0.2721(3) 0.8072(2) 0.67222(14) 0.0637(12) Uani 1 1 d . . . . .
C100 C 0.2558(4) 0.8545(3) 0.64474(16) 0.100(2) Uani 1 1 d . . . . .
H100 H 0.2032 0.8568 0.6260 0.120 Uiso 1 1 calc R U . . .
C101 C 0.3155(6) 0.8965(3) 0.6453(2) 0.120(3) Uani 1 1 d . . . . .
H101 H 0.3021 0.9273 0.6274 0.144 Uiso 1 1 calc R U . . .
C102 C 0.3918(4) 0.8945(2) 0.6705(2) 0.109(2) Uani 1 1 d . . . . .
H102 H 0.4317 0.9235 0.6704 0.130 Uiso 1 1 calc R U . . .
C103 C 0.4117(3) 0.84871(18) 0.69711(15) 0.0705(13) Uani 1 1 d . . . . .
H103 H 0.4654 0.8477 0.7150 0.085 Uiso 1 1 calc R U . . .
C104 C 0.1522(4) 0.7534(3) 0.6337(2) 0.166(3) Uani 1 1 d . . . . .
H10D H 0.1315 0.7155 0.6335 0.249 Uiso 1 1 calc R U . . .
H10E H 0.1811 0.7595 0.6092 0.249 Uiso 1 1 calc R U . . .
H10F H 0.1038 0.7786 0.6326 0.249 Uiso 1 1 calc R U . . .
C105 C 0.1708(4) 0.7627(3) 0.70865(19) 0.119(2) Uani 1 1 d . . . . .
H10G H 0.2113 0.7710 0.7342 0.179 Uiso 1 1 calc R U . . .
H10H H 0.1456 0.7264 0.7114 0.179 Uiso 1 1 calc R U . . .
H10I H 0.1253 0.7904 0.7050 0.179 Uiso 1 1 calc R U . . .
C106 C 0.7103(2) 0.76310(15) 0.77332(12) 0.0468(10) Uani 1 1 d . . . . .
H10J H 0.7438 0.7768 0.7518 0.056 Uiso 1 1 calc R U . . .
H10K H 0.6556 0.7836 0.7699 0.056 Uiso 1 1 calc R U . . .
C107 C 0.7599(2) 0.77507(15) 0.81708(12) 0.0448(9) Uani 1 1 d . . . . .
C108 C 0.8491(3) 0.78619(17) 0.82275(14) 0.0579(11) Uani 1 1 d . . . . .
C109 C 0.8915(3) 0.8026(2) 0.86295(19) 0.0884(16) Uani 1 1 d . . . . .
H109 H 0.9508 0.8108 0.8664 0.106 Uiso 1 1 calc R U . . .
C110 C 0.8485(5) 0.8068(2) 0.89702(19) 0.107(2) Uani 1 1 d . . . . .
H110 H 0.8781 0.8184 0.9236 0.129 Uiso 1 1 calc R U . . .
C111 C 0.7613(5) 0.7941(2) 0.89266(17) 0.0954(18) Uani 1 1 d . . . . .
H111 H 0.7318 0.7959 0.9163 0.114 Uiso 1 1 calc R U . . .
C112 C 0.7173(3) 0.77839(17) 0.85230(15) 0.0656(12) Uani 1 1 d . . . . .
H112 H 0.6580 0.7700 0.8492 0.079 Uiso 1 1 calc R U . . .
C113 C 0.9193(3) 0.7277(2) 0.77559(18) 0.1044(18) Uani 1 1 d . . . . .
H11A H 0.9680 0.7152 0.7960 0.157 Uiso 1 1 calc R U . . .
H11B H 0.9355 0.7282 0.7473 0.157 Uiso 1 1 calc R U . . .
H11C H 0.8708 0.7028 0.7760 0.157 Uiso 1 1 calc R U . . .
C114 C 0.9648(3) 0.8233(2) 0.7861(2) 0.120(2) Uani 1 1 d . . . . .
H11D H 0.9459 0.8597 0.7936 0.180 Uiso 1 1 calc R U . . .
H11E H 0.9806 0.8244 0.7577 0.180 Uiso 1 1 calc R U . . .
H11F H 1.0146 0.8121 0.8064 0.180 Uiso 1 1 calc R 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
Y1 N2 2.320(3) . ?
Y1 N1 2.338(3) . ?
Y1 S3 2.7781(10) . ?
Y1 S4 2.7900(9) . ?
Y1 S2 2.8012(10) . ?
Y1 C1 2.807(3) . ?
Y1 S1 2.8079(9) . ?
Y1 Y2 3.3656(6) . ?
Y2 N4 2.320(3) . ?
Y2 N5 2.323(3) . ?
Y2 S1 2.7947(10) . ?
Y2 S2 2.7951(9) . ?
Y2 S4 2.8067(10) . ?
Y2 C40 2.808(3) . ?
Y2 S3 2.8412(9) . ?
S1 C79 1.838(3) . ?
S2 C88 1.838(4) . ?
S3 C97 1.826(3) . ?
S4 C106 1.831(4) . ?
N1 C1 1.346(4) . ?
N1 C2 1.440(4) . ?
N2 C1 1.346(4) . ?
N2 C14 1.436(4) . ?
N3 C1 1.373(4) . ?
N3 C26 1.465(4) . ?
N3 C33 1.473(4) . ?
N4 C40 1.342(4) . ?
N4 C41 1.434(4) . ?
N5 C40 1.357(4) . ?
N5 C53 1.417(4) . ?
N6 C40 1.383(4) . ?
N6 C65 1.474(4) . ?
N6 C72 1.481(4) . ?
N7 C81 1.413(5) . ?
N7 C86 1.444(6) . ?
N7 C87 1.467(6) . ?
N8 C90 1.414(5) . ?
N8 C95 1.443(5) . ?
N8 C96 1.473(5) . ?
N9 C105 1.381(6) . ?
N9 C99 1.387(6) . ?
N9 C104 1.469(6) . ?
N10 C108 1.420(5) . ?
N10 C113 1.445(6) . ?
N10 C114 1.447(5) . ?
C2 C3 1.373(5) . ?
C2 C7 1.406(5) . ?
C3 C4 1.392(5) . ?
C3 C8 1.532(5) . ?
C4 C5 1.356(5) . ?
C5 C6 1.341(5) . ?
C6 C7 1.391(5) . ?
C7 C11 1.518(6) . ?
C8 C10 1.536(5) . ?
C8 C9 1.542(6) . ?
C11 C12 1.524(7) . ?
C11 C13 1.539(6) . ?
C14 C15 1.400(5) . ?
C14 C19 1.401(5) . ?
C15 C16 1.384(5) . ?
C15 C20 1.506(5) . ?
C16 C17 1.355(6) . ?
C17 C18 1.381(6) . ?
C18 C19 1.391(5) . ?
C19 C23 1.527(5) . ?
C20 C21 1.473(5) . ?
C20 C22 1.533(5) . ?
C23 C25 1.531(5) . ?
C23 C24 1.551(5) . ?
C26 C27 1.540(6) . ?
C27 C28 1.333(6) . ?
C27 C32 1.368(6) . ?
C28 C29 1.397(7) . ?
C29 C30 1.303(9) . ?
C30 C31 1.355(11) . ?
C31 C32 1.405(9) . ?
C33 C34 1.519(5) . ?
C34 C35 1.3900 . ?
C34 C39 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C41 C46 1.383(5) . ?
C41 C42 1.406(5) . ?
C42 C43 1.402(5) . ?
C42 C47 1.530(5) . ?
C43 C44 1.361(6) . ?
C44 C45 1.363(6) . ?
C45 C46 1.400(5) . ?
C46 C50 1.533(5) . ?
C47 C48 1.514(5) . ?
C47 C49 1.536(5) . ?
C50 C51 1.530(5) . ?
C50 C52 1.533(5) . ?
C53 C54 1.410(5) . ?
C53 C58 1.412(5) . ?
C54 C55 1.376(5) . ?
C54 C59 1.535(5) . ?
C55 C56 1.370(6) . ?
C56 C57 1.379(6) . ?
C57 C58 1.385(5) . ?
C58 C62 1.502(5) . ?
C59 C60 1.534(5) . ?
C59 C61 1.536(5) . ?
C62 C63 1.524(5) . ?
C62 C64 1.535(5) . ?
C65 C66 1.501(5) . ?
C66 C67 1.354(6) . ?
C66 C71 1.384(5) . ?
C67 C68 1.377(7) . ?
C68 C69 1.339(9) . ?
C69 C70 1.346(8) . ?
C70 C71 1.397(7) . ?
C72 C73 1.508(5) . ?
C73 C74 1.366(5) . ?
C73 C78 1.385(5) . ?
C74 C75 1.409(6) . ?
C75 C76 1.372(7) . ?
C76 C77 1.366(7) . ?
C77 C78 1.374(6) . ?
C79 C80 1.519(5) . ?
C80 C81 1.380(5) . ?
C80 C85 1.392(5) . ?
C81 C82 1.386(6) . ?
C82 C83 1.364(7) . ?
C83 C84 1.357(7) . ?
C84 C85 1.380(6) . ?
C88 C89 1.508(5) . ?
C89 C94 1.386(5) . ?
C89 C90 1.398(5) . ?
C90 C91 1.373(6) . ?
C91 C92 1.358(7) . ?
C92 C93 1.387(8) . ?
C93 C94 1.384(7) . ?
C97 C98 1.515(5) . ?
C98 C103 1.389(5) . ?
C98 C99 1.403(5) . ?
C99 C100 1.421(7) . ?
C100 C101 1.363(8) . ?
C101 C102 1.320(8) . ?
C102 C103 1.383(6) . ?
C106 C107 1.497(5) . ?
C107 C112 1.375(5) . ?
C107 C108 1.391(5) . ?
C108 C109 1.388(6) . ?
C109 C110 1.348(7) . ?
C110 C111 1.370(7) . ?
C111 C112 1.396(6) . ?

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
N2 Y1 N1 56.99(9) . . ?
N2 Y1 S3 141.61(7) . . ?
N1 Y1 S3 99.85(7) . . ?
N2 Y1 S4 107.18(7) . . ?
N1 Y1 S4 139.72(7) . . ?
S3 Y1 S4 69.31(3) . . ?
N2 Y1 S2 141.65(7) . . ?
N1 Y1 S2 105.35(7) . . ?
S3 Y1 S2 69.20(3) . . ?
S4 Y1 S2 106.21(3) . . ?
N2 Y1 C1 28.47(9) . . ?
N1 Y1 C1 28.53(9) . . ?
S3 Y1 C1 122.93(7) . . ?
S4 Y1 C1 127.00(7) . . ?
S2 Y1 C1 126.65(7) . . ?
N2 Y1 S1 106.74(7) . . ?
N1 Y1 S1 147.64(7) . . ?
S3 Y1 S1 106.97(3) . . ?
S4 Y1 S1 68.76(3) . . ?
S2 Y1 S1 69.01(3) . . ?
C1 Y1 S1 130.10(7) . . ?
N2 Y1 Y2 153.98(6) . . ?
N1 Y1 Y2 148.93(7) . . ?
S3 Y1 Y2 54.07(2) . . ?
S4 Y1 Y2 53.26(2) . . ?
S2 Y1 Y2 52.95(2) . . ?
C1 Y1 Y2 176.99(7) . . ?
S1 Y1 Y2 52.90(2) . . ?
N4 Y2 N5 57.08(9) . . ?
N4 Y2 S1 110.47(7) . . ?
N5 Y2 S1 130.73(7) . . ?
N4 Y2 S2 99.32(7) . . ?
N5 Y2 S2 151.52(7) . . ?
S1 Y2 S2 69.28(3) . . ?
N4 Y2 S4 151.98(7) . . ?
N5 Y2 S4 101.07(7) . . ?
S1 Y2 S4 68.71(3) . . ?
S2 Y2 S4 105.92(3) . . ?
N4 Y2 C40 28.34(9) . . ?
N5 Y2 C40 28.74(9) . . ?
S1 Y2 C40 124.88(7) . . ?
S2 Y2 C40 126.07(8) . . ?
S4 Y2 C40 127.97(8) . . ?
N4 Y2 S3 134.36(7) . . ?
N5 Y2 S3 114.90(7) . . ?
S1 Y2 S3 105.61(3) . . ?
S2 Y2 S3 68.40(3) . . ?
S4 Y2 S3 68.19(3) . . ?
C40 Y2 S3 129.51(7) . . ?
N4 Y2 Y1 150.17(7) . . ?
N5 Y2 Y1 152.67(7) . . ?
S1 Y2 Y1 53.258(19) . . ?
S2 Y2 Y1 53.114(19) . . ?
S4 Y2 Y1 52.81(2) . . ?
C40 Y2 Y1 177.97(7) . . ?
S3 Y2 Y1 52.35(2) . . ?
C79 S1 Y2 121.88(12) . . ?
C79 S1 Y1 112.23(11) . . ?
Y2 S1 Y1 73.84(2) . . ?
C88 S2 Y2 117.89(12) . . ?
C88 S2 Y1 118.62(13) . . ?
Y2 S2 Y1 73.94(2) . . ?
C97 S3 Y1 112.47(11) . . ?
C97 S3 Y2 122.64(12) . . ?
Y1 S3 Y2 73.58(2) . . ?
C106 S4 Y1 119.95(12) . . ?
C106 S4 Y2 115.79(12) . . ?
Y1 S4 Y2 73.93(2) . . ?
C1 N1 C2 129.3(3) . . ?
C1 N1 Y1 95.46(19) . . ?
C2 N1 Y1 133.5(2) . . ?
C1 N2 C14 126.5(3) . . ?
C1 N2 Y1 96.3(2) . . ?
C14 N2 Y1 129.05(19) . . ?
C1 N3 C26 123.2(3) . . ?
C1 N3 C33 121.5(3) . . ?
C26 N3 C33 114.7(3) . . ?
C40 N4 C41 127.8(3) . . ?
C40 N4 Y2 96.5(2) . . ?
C41 N4 Y2 131.6(2) . . ?
C40 N5 C53 128.5(3) . . ?
C40 N5 Y2 95.9(2) . . ?
C53 N5 Y2 131.8(2) . . ?
C40 N6 C65 121.6(3) . . ?
C40 N6 C72 122.1(3) . . ?
C65 N6 C72 116.2(3) . . ?
C81 N7 C86 114.4(4) . . ?
C81 N7 C87 116.9(4) . . ?
C86 N7 C87 111.2(4) . . ?
C90 N8 C95 115.1(3) . . ?
C90 N8 C96 115.9(4) . . ?
C95 N8 C96 110.4(4) . . ?
C105 N9 C99 115.1(4) . . ?
C105 N9 C104 110.2(5) . . ?
C99 N9 C104 116.2(5) . . ?
C108 N10 C113 114.7(4) . . ?
C108 N10 C114 116.8(4) . . ?
C113 N10 C114 112.0(4) . . ?
N2 C1 N1 111.3(3) . . ?
N2 C1 N3 123.5(3) . . ?
N1 C1 N3 125.2(3) . . ?
N2 C1 Y1 55.24(16) . . ?
N1 C1 Y1 56.02(16) . . ?
N3 C1 Y1 178.8(2) . . ?
C3 C2 C7 119.7(3) . . ?
C3 C2 N1 122.1(3) . . ?
C7 C2 N1 117.8(3) . . ?
C2 C3 C4 118.6(3) . . ?
C2 C3 C8 123.7(3) . . ?
C4 C3 C8 117.6(3) . . ?
C5 C4 C3 121.8(4) . . ?
C6 C5 C4 119.8(4) . . ?
C5 C6 C7 121.3(4) . . ?
C6 C7 C2 118.8(4) . . ?
C6 C7 C11 118.8(4) . . ?
C2 C7 C11 122.4(3) . . ?
C3 C8 C10 111.3(3) . . ?
C3 C8 C9 110.5(3) . . ?
C10 C8 C9 109.1(4) . . ?
C7 C11 C12 111.7(4) . . ?
C7 C11 C13 111.6(4) . . ?
C12 C11 C13 108.8(4) . . ?
C15 C14 C19 119.5(3) . . ?
C15 C14 N2 121.4(3) . . ?
C19 C14 N2 118.6(3) . . ?
C16 C15 C14 119.4(4) . . ?
C16 C15 C20 117.0(4) . . ?
C14 C15 C20 123.6(4) . . ?
C17 C16 C15 121.1(4) . . ?
C16 C17 C18 120.4(4) . . ?
C17 C18 C19 120.4(4) . . ?
C18 C19 C14 119.2(4) . . ?
C18 C19 C23 117.6(4) . . ?
C14 C19 C23 123.2(3) . . ?
C21 C20 C15 111.4(4) . . ?
C21 C20 C22 107.7(4) . . ?
C15 C20 C22 116.2(4) . . ?
C19 C23 C25 112.8(3) . . ?
C19 C23 C24 111.8(3) . . ?
C25 C23 C24 108.9(3) . . ?
N3 C26 C27 113.7(3) . . ?
C28 C27 C32 118.0(5) . . ?
C28 C27 C26 124.4(4) . . ?
C32 C27 C26 117.5(5) . . ?
C27 C28 C29 121.6(6) . . ?
C30 C29 C28 120.6(7) . . ?
C29 C30 C31 119.8(7) . . ?
C30 C31 C32 120.1(7) . . ?
C27 C32 C31 119.7(7) . . ?
N3 C33 C34 113.7(3) . . ?
C35 C34 C39 120.0 . . ?
C35 C34 C33 120.0(4) . . ?
C39 C34 C33 120.0(4) . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C37 C38 C39 120.0 . . ?
C38 C39 C34 120.0 . . ?
N4 C40 N5 110.5(3) . . ?
N4 C40 N6 124.8(3) . . ?
N5 C40 N6 124.6(3) . . ?
N4 C40 Y2 55.15(16) . . ?
N5 C40 Y2 55.38(16) . . ?
N6 C40 Y2 179.3(2) . . ?
C46 C41 C42 121.0(3) . . ?
C46 C41 N4 121.2(3) . . ?
C42 C41 N4 117.8(3) . . ?
C43 C42 C41 117.9(4) . . ?
C43 C42 C47 120.4(4) . . ?
C41 C42 C47 121.6(3) . . ?
C44 C43 C42 121.4(4) . . ?
C43 C44 C45 119.7(4) . . ?
C44 C45 C46 121.8(4) . . ?
C41 C46 C45 118.1(4) . . ?
C41 C46 C50 121.2(3) . . ?
C45 C46 C50 120.7(4) . . ?
C48 C47 C42 112.6(3) . . ?
C48 C47 C49 109.9(4) . . ?
C42 C47 C49 113.9(4) . . ?
C51 C50 C46 115.0(3) . . ?
C51 C50 C52 109.6(3) . . ?
C46 C50 C52 110.6(3) . . ?
C54 C53 C58 120.0(3) . . ?
C54 C53 N5 117.7(3) . . ?
C58 C53 N5 122.0(3) . . ?
C55 C54 C53 119.8(4) . . ?
C55 C54 C59 119.4(4) . . ?
C53 C54 C59 120.8(3) . . ?
C56 C55 C54 119.9(4) . . ?
C55 C56 C57 121.1(4) . . ?
C56 C57 C58 121.0(4) . . ?
C57 C58 C53 118.0(4) . . ?
C57 C58 C62 120.8(4) . . ?
C53 C58 C62 121.0(3) . . ?
C60 C59 C54 113.7(3) . . ?
C60 C59 C61 109.5(4) . . ?
C54 C59 C61 112.4(3) . . ?
C58 C62 C63 111.1(3) . . ?
C58 C62 C64 114.5(3) . . ?
C63 C62 C64 110.2(4) . . ?
N6 C65 C66 115.7(3) . . ?
C67 C66 C71 117.4(4) . . ?
C67 C66 C65 123.5(4) . . ?
C71 C66 C65 118.6(4) . . ?
C66 C67 C68 121.9(5) . . ?
C69 C68 C67 119.7(7) . . ?
C68 C69 C70 121.2(6) . . ?
C69 C70 C71 119.1(6) . . ?
C66 C71 C70 120.6(5) . . ?
N6 C72 C73 113.6(3) . . ?
C74 C73 C78 117.8(4) . . ?
C74 C73 C72 121.9(3) . . ?
C78 C73 C72 120.2(4) . . ?
C73 C74 C75 121.6(4) . . ?
C76 C75 C74 118.6(5) . . ?
C77 C76 C75 120.4(5) . . ?
C76 C77 C78 120.1(5) . . ?
C77 C78 C73 121.4(5) . . ?
C80 C79 S1 114.5(2) . . ?
C81 C80 C85 118.8(4) . . ?
C81 C80 C79 120.5(3) . . ?
C85 C80 C79 120.6(3) . . ?
C80 C81 C82 119.3(4) . . ?
C80 C81 N7 119.5(4) . . ?
C82 C81 N7 121.2(4) . . ?
C83 C82 C81 121.3(5) . . ?
C84 C83 C82 119.8(5) . . ?
C83 C84 C85 120.1(5) . . ?
C84 C85 C80 120.6(4) . . ?
C89 C88 S2 112.8(3) . . ?
C94 C89 C90 119.7(4) . . ?
C94 C89 C88 118.3(4) . . ?
C90 C89 C88 122.0(4) . . ?
C91 C90 C89 119.7(4) . . ?
C91 C90 N8 121.1(4) . . ?
C89 C90 N8 119.2(4) . . ?
C92 C91 C90 120.1(5) . . ?
C91 C92 C93 121.6(5) . . ?
C94 C93 C92 118.8(5) . . ?
C93 C94 C89 120.1(5) . . ?
C98 C97 S3 115.2(3) . . ?
C103 C98 C99 118.4(4) . . ?
C103 C98 C97 121.4(4) . . ?
C99 C98 C97 120.2(4) . . ?
N9 C99 C98 118.8(4) . . ?
N9 C99 C100 124.1(5) . . ?
C98 C99 C100 117.0(5) . . ?
C101 C100 C99 121.3(6) . . ?
C102 C101 C100 121.6(6) . . ?
C101 C102 C103 119.2(6) . . ?
C102 C103 C98 122.3(5) . . ?
C107 C106 S4 113.8(2) . . ?
C112 C107 C108 118.4(4) . . ?
C112 C107 C106 120.5(4) . . ?
C108 C107 C106 121.0(4) . . ?
C109 C108 C107 119.5(4) . . ?
C109 C108 N10 120.7(4) . . ?
C107 C108 N10 119.6(4) . . ?
C110 C109 C108 121.4(5) . . ?
C109 C110 C111 120.2(5) . . ?
C110 C111 C112 119.2(5) . . ?
C107 C112 C111 121.2(5) . . ?

_refine_diff_density_max         0.602
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.063

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

data_mo_60404b
_database_code_depnum_ccdc_archive 'CCDC 1541969'
_audit_update_record             
;
2017-04-04 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71 H82 N7 S2 Y'
_chemical_formula_weight         1186.47

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '

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

_cell_length_a                   13.050(2)
_cell_length_b                   26.302(5)
_cell_length_c                   19.537(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.170(3)
_cell_angle_gamma                90.00
_cell_volume                     6502(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3708
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      23.75

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2512
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6888
_exptl_absorpt_correction_T_max  0.7797
_exptl_absorpt_process_details   SADABSA

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19415
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         25.04
_reflns_number_total             5746
_reflns_number_gt                4299
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0800P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5746
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1348
_refine_ls_wR_factor_gt          0.1154
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.5000 0.411071(14) 0.2500 0.03050(15) Uani 1 2 d S . .
S1 S 0.63442(8) 0.46701(4) 0.34986(5) 0.0555(3) Uani 1 1 d . . .
N1 N 0.5000 0.25212(12) 0.2500 0.0368(9) Uani 1 2 d S . .
N2 N 0.57826(18) 0.33318(8) 0.23736(12) 0.0279(5) Uani 1 1 d . . .
N3 N 0.6425(2) 0.45610(9) 0.21898(13) 0.0362(6) Uani 1 1 d . . .
N4 N 0.6650(3) 0.62461(14) 0.3279(2) 0.0880(12) Uani 1 1 d . . .
C1 C 0.5000 0.30381(15) 0.2500 0.0286(9) Uani 1 2 d S . .
C2 C 0.4063(2) 0.22090(11) 0.24868(19) 0.0421(8) Uani 1 1 d . . .
H2A H 0.3476 0.2432 0.2501 0.050 Uiso 1 1 calc R . .
H2B H 0.4201 0.2000 0.2908 0.050 Uiso 1 1 calc R . .
C3 C 0.3741(3) 0.18658(12) 0.1842(2) 0.0446(8) Uani 1 1 d . . .
C4 C 0.3661(3) 0.13467(14) 0.1933(2) 0.0650(11) Uani 1 1 d . . .
H4 H 0.3824 0.1206 0.2383 0.078 Uiso 1 1 calc R . .
C5 C 0.3330(4) 0.10350(16) 0.1333(3) 0.0810(14) Uani 1 1 d . . .
H5 H 0.3292 0.0685 0.1388 0.097 Uiso 1 1 calc R . .
C6 C 0.3065(3) 0.12393(17) 0.0674(3) 0.0690(12) Uani 1 1 d . . .
H6 H 0.2822 0.1032 0.0283 0.083 Uiso 1 1 calc R . .
C7 C 0.3158(3) 0.17516(16) 0.0589(2) 0.0661(11) Uani 1 1 d . . .
H7 H 0.3004 0.1891 0.0138 0.079 Uiso 1 1 calc R . .
C8 C 0.3480(3) 0.20639(14) 0.1173(2) 0.0566(10) Uani 1 1 d . . .
H8 H 0.3519 0.2413 0.1110 0.068 Uiso 1 1 calc R . .
C9 C 0.6567(2) 0.32078(10) 0.20010(15) 0.0295(7) Uani 1 1 d . . .
C10 C 0.6304(2) 0.31409(11) 0.12645(16) 0.0351(7) Uani 1 1 d . . .
C11 C 0.7114(3) 0.30754(14) 0.09224(19) 0.0514(9) Uani 1 1 d . . .
H11 H 0.6943 0.3030 0.0436 0.062 Uiso 1 1 calc R . .
C12 C 0.8151(3) 0.30756(15) 0.1282(2) 0.0544(9) Uani 1 1 d . . .
H12 H 0.8680 0.3034 0.1043 0.065 Uiso 1 1 calc R . .
C13 C 0.8402(3) 0.31380(14) 0.1999(2) 0.0537(10) Uani 1 1 d . . .
H13 H 0.9110 0.3134 0.2243 0.064 Uiso 1 1 calc R . .
C14 C 0.7640(2) 0.32071(12) 0.23778(18) 0.0401(8) Uani 1 1 d . . .
C15 C 0.5167(2) 0.31737(12) 0.08310(16) 0.0403(8) Uani 1 1 d . . .
H15 H 0.4704 0.3103 0.1146 0.048 Uiso 1 1 calc R . .
C16 C 0.4911(3) 0.27889(16) 0.0228(2) 0.0651(11) Uani 1 1 d . . .
H16A H 0.4167 0.2796 0.0012 0.098 Uiso 1 1 calc R . .
H16B H 0.5109 0.2455 0.0410 0.098 Uiso 1 1 calc R . .
H16C H 0.5296 0.2874 -0.0116 0.098 Uiso 1 1 calc R . .
C17 C 0.4928(3) 0.37077(14) 0.0545(2) 0.0620(11) Uani 1 1 d . . .
H17A H 0.5022 0.3943 0.0930 0.093 Uiso 1 1 calc R . .
H17B H 0.4212 0.3724 0.0267 0.093 Uiso 1 1 calc R . .
H17C H 0.5400 0.3794 0.0255 0.093 Uiso 1 1 calc R . .
C18 C 0.7985(3) 0.32673(15) 0.31751(18) 0.0526(9) Uani 1 1 d . . .
H18 H 0.7350 0.3280 0.3358 0.063 Uiso 1 1 calc R . .
C19 C 0.8664(3) 0.28187(18) 0.3526(2) 0.0785(14) Uani 1 1 d . . .
H19A H 0.8290 0.2507 0.3387 0.118 Uiso 1 1 calc R . .
H19B H 0.8813 0.2854 0.4030 0.118 Uiso 1 1 calc R . .
H19C H 0.9316 0.2814 0.3380 0.118 Uiso 1 1 calc R . .
C20 C 0.8598(4) 0.37630(17) 0.3378(2) 0.0775(13) Uani 1 1 d . . .
H20A H 0.9244 0.3750 0.3226 0.116 Uiso 1 1 calc R . .
H20B H 0.8758 0.3806 0.3881 0.116 Uiso 1 1 calc R . .
H20C H 0.8177 0.4044 0.3154 0.116 Uiso 1 1 calc R . .
C21 C 0.6720(3) 0.48451(12) 0.27391(18) 0.0454(8) Uani 1 1 d . . .
C22 C 0.7318(4) 0.53315(16) 0.2713(2) 0.0805(15) Uani 1 1 d . . .
H22A H 0.6814 0.5584 0.2474 0.097 Uiso 1 1 calc R . .
H22B H 0.7806 0.5271 0.2418 0.097 Uiso 1 1 calc R . .
C23 C 0.7937(3) 0.55633(14) 0.3395(2) 0.0554(10) Uani 1 1 d . . .
C24 C 0.8871(5) 0.5354(2) 0.3757(3) 0.0940(17) Uani 1 1 d . . .
H24 H 0.9076 0.5043 0.3606 0.113 Uiso 1 1 calc R . .
C25 C 0.9523(5) 0.5584(3) 0.4338(4) 0.121(2) Uani 1 1 d . . .
H25 H 1.0145 0.5429 0.4583 0.145 Uiso 1 1 calc R . .
C26 C 0.9230(6) 0.6039(3) 0.4538(3) 0.118(3) Uani 1 1 d . . .
H26 H 0.9677 0.6207 0.4913 0.141 Uiso 1 1 calc R . .
C27 C 0.8301(5) 0.6258(2) 0.4208(3) 0.0947(18) Uani 1 1 d . . .
H27 H 0.8111 0.6569 0.4368 0.114 Uiso 1 1 calc R . .
C28 C 0.7627(3) 0.60229(15) 0.3630(2) 0.0604(11) Uani 1 1 d . . .
C29 C 0.5749(6) 0.6066(3) 0.3510(6) 0.184(4) Uani 1 1 d . . .
H29A H 0.5651 0.5710 0.3408 0.275 Uiso 1 1 calc R . .
H29B H 0.5130 0.6249 0.3266 0.275 Uiso 1 1 calc R . .
H29C H 0.5864 0.6120 0.4009 0.275 Uiso 1 1 calc R . .
C30 C 0.6619(6) 0.6786(2) 0.3187(5) 0.177(4) Uani 1 1 d . . .
H30A H 0.7326 0.6917 0.3287 0.265 Uiso 1 1 calc R . .
H30B H 0.6247 0.6937 0.3504 0.265 Uiso 1 1 calc R . .
H30C H 0.6261 0.6867 0.2709 0.265 Uiso 1 1 calc R . .
C31 C 0.6761(3) 0.46650(11) 0.15527(16) 0.0353(7) Uani 1 1 d . . .
C32 C 0.6168(3) 0.49697(13) 0.10216(17) 0.0437(8) Uani 1 1 d . . .
H32 H 0.5564 0.5132 0.1084 0.052 Uiso 1 1 calc R . .
C33 C 0.6481(3) 0.50318(14) 0.03960(18) 0.0512(9) Uani 1 1 d . . .
H33 H 0.6081 0.5234 0.0039 0.061 Uiso 1 1 calc R . .
C34 C 0.7363(3) 0.47994(14) 0.03022(18) 0.0527(9) Uani 1 1 d . . .
H34 H 0.7565 0.4842 -0.0119 0.063 Uiso 1 1 calc R . .
C35 C 0.7958(3) 0.45018(15) 0.0826(2) 0.0643(11) Uani 1 1 d . . .
H35 H 0.8568 0.4346 0.0764 0.077 Uiso 1 1 calc R . .
C36 C 0.7650(3) 0.44335(13) 0.14496(18) 0.0493(9) Uani 1 1 d . . .
H36 H 0.8052 0.4228 0.1802 0.059 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
Y1 N2 2.329(2) . ?
Y1 N2 2.329(2) 2_655 ?
Y1 N3 2.404(3) 2_655 ?
Y1 N3 2.405(3) . ?
Y1 S1 2.7153(9) 2_655 ?
Y1 S1 2.7154(9) . ?
Y1 C1 2.821(4) . ?
Y1 C21 2.911(3) . ?
Y1 C21 2.911(3) 2_655 ?
S1 C21 1.735(3) . ?
N1 C1 1.359(5) . ?
N1 C2 1.468(3) 2_655 ?
N1 C2 1.468(3) . ?
N2 C1 1.351(3) . ?
N2 C9 1.431(4) . ?
N3 C21 1.287(4) . ?
N3 C31 1.443(4) . ?
N4 C28 1.418(6) . ?
N4 C30 1.431(7) . ?
N4 C29 1.440(7) . ?
C1 N2 1.351(3) 2_655 ?
C2 C3 1.523(5) . ?
C3 C8 1.371(5) . ?
C3 C4 1.384(5) . ?
C4 C5 1.409(6) . ?
C5 C6 1.358(6) . ?
C6 C7 1.366(6) . ?
C7 C8 1.384(5) . ?
C9 C10 1.406(4) . ?
C9 C14 1.414(4) . ?
C10 C11 1.393(4) . ?
C10 C15 1.520(4) . ?
C11 C12 1.363(5) . ?
C12 C13 1.369(5) . ?
C13 C14 1.388(5) . ?
C14 C18 1.520(5) . ?
C15 C17 1.516(5) . ?
C15 C16 1.526(5) . ?
C18 C20 1.530(6) . ?
C18 C19 1.533(5) . ?
C21 C22 1.506(5) . ?
C22 C23 1.508(5) . ?
C23 C24 1.366(7) . ?
C23 C28 1.389(6) . ?
C24 C25 1.380(9) . ?
C25 C26 1.342(10) . ?
C26 C27 1.356(9) . ?
C27 C28 1.395(6) . ?
C31 C36 1.368(5) . ?
C31 C32 1.387(4) . ?
C32 C33 1.390(5) . ?
C33 C34 1.355(5) . ?
C34 C35 1.369(5) . ?
C35 C36 1.384(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Y1 N2 56.81(11) . 2_655 ?
N2 Y1 N3 147.81(8) . 2_655 ?
N2 Y1 N3 91.15(8) 2_655 2_655 ?
N2 Y1 N3 91.15(8) . . ?
N2 Y1 N3 147.81(8) 2_655 . ?
N3 Y1 N3 120.99(12) 2_655 . ?
N2 Y1 S1 128.56(6) . 2_655 ?
N2 Y1 S1 109.26(6) 2_655 2_655 ?
N3 Y1 S1 60.70(6) 2_655 2_655 ?
N3 Y1 S1 87.45(7) . 2_655 ?
N2 Y1 S1 109.26(6) . . ?
N2 Y1 S1 128.57(6) 2_655 . ?
N3 Y1 S1 87.46(7) 2_655 . ?
N3 Y1 S1 60.70(6) . . ?
S1 Y1 S1 114.38(5) 2_655 . ?
N2 Y1 C1 28.40(6) . . ?
N2 Y1 C1 28.40(6) 2_655 . ?
N3 Y1 C1 119.50(6) 2_655 . ?
N3 Y1 C1 119.51(6) . . ?
S1 Y1 C1 122.81(2) 2_655 . ?
S1 Y1 C1 122.81(2) . . ?
N2 Y1 C21 105.05(9) . . ?
N2 Y1 C21 155.17(9) 2_655 . ?
N3 Y1 C21 104.27(10) 2_655 . ?
N3 Y1 C21 25.84(9) . . ?
S1 Y1 C21 95.33(7) 2_655 . ?
S1 Y1 C21 35.71(7) . . ?
C1 Y1 C21 131.57(7) . . ?
N2 Y1 C21 155.17(9) . 2_655 ?
N2 Y1 C21 105.05(9) 2_655 2_655 ?
N3 Y1 C21 25.84(9) 2_655 2_655 ?
N3 Y1 C21 104.27(10) . 2_655 ?
S1 Y1 C21 35.71(7) 2_655 2_655 ?
S1 Y1 C21 95.33(7) . 2_655 ?
C1 Y1 C21 131.57(7) . 2_655 ?
C21 Y1 C21 96.86(14) . 2_655 ?
C21 S1 Y1 78.31(11) . . ?
C1 N1 C2 124.00(16) . 2_655 ?
C1 N1 C2 124.00(16) . . ?
C2 N1 C2 112.0(3) 2_655 . ?
C1 N2 C9 129.0(2) . . ?
C1 N2 Y1 96.48(18) . . ?
C9 N2 Y1 129.87(17) . . ?
C21 N3 C31 121.1(3) . . ?
C21 N3 Y1 99.6(2) . . ?
C31 N3 Y1 136.68(19) . . ?
C28 N4 C30 117.8(5) . . ?
C28 N4 C29 114.8(5) . . ?
C30 N4 C29 111.4(5) . . ?
N2 C1 N2 110.2(3) 2_655 . ?
N2 C1 N1 124.88(17) 2_655 . ?
N2 C1 N1 124.88(17) . . ?
N2 C1 Y1 55.12(17) 2_655 . ?
N2 C1 Y1 55.12(17) . . ?
N1 C1 Y1 180.0 . . ?
N1 C2 C3 113.9(2) . . ?
C8 C3 C4 119.2(3) . . ?
C8 C3 C2 121.2(3) . . ?
C4 C3 C2 119.5(3) . . ?
C3 C4 C5 119.0(4) . . ?
C6 C5 C4 120.9(4) . . ?
C5 C6 C7 119.7(4) . . ?
C6 C7 C8 120.2(4) . . ?
C3 C8 C7 120.9(4) . . ?
C10 C9 C14 119.7(3) . . ?
C10 C9 N2 121.5(2) . . ?
C14 C9 N2 118.4(3) . . ?
C11 C10 C9 118.8(3) . . ?
C11 C10 C15 119.5(3) . . ?
C9 C10 C15 121.6(3) . . ?
C12 C11 C10 121.8(3) . . ?
C11 C12 C13 119.1(3) . . ?
C12 C13 C14 122.5(3) . . ?
C13 C14 C9 118.1(3) . . ?
C13 C14 C18 119.2(3) . . ?
C9 C14 C18 122.7(3) . . ?
C17 C15 C10 110.0(3) . . ?
C17 C15 C16 110.1(3) . . ?
C10 C15 C16 113.0(3) . . ?
C14 C18 C20 111.0(3) . . ?
C14 C18 C19 111.8(3) . . ?
C20 C18 C19 109.4(3) . . ?
N3 C21 C22 121.1(3) . . ?
N3 C21 S1 118.0(2) . . ?
C22 C21 S1 120.8(3) . . ?
N3 C21 Y1 54.52(17) . . ?
C22 C21 Y1 160.7(3) . . ?
S1 C21 Y1 65.98(10) . . ?
C21 C22 C23 118.9(3) . . ?
C24 C23 C28 118.3(4) . . ?
C24 C23 C22 120.8(5) . . ?
C28 C23 C22 120.5(4) . . ?
C23 C24 C25 122.8(6) . . ?
C26 C25 C24 117.9(6) . . ?
C25 C26 C27 121.7(6) . . ?
C26 C27 C28 120.6(6) . . ?
C23 C28 C27 118.5(5) . . ?
C23 C28 N4 120.0(4) . . ?
C27 C28 N4 121.4(5) . . ?
C36 C31 C32 119.0(3) . . ?
C36 C31 N3 119.3(3) . . ?
C32 C31 N3 121.6(3) . . ?
C31 C32 C33 119.7(3) . . ?
C34 C33 C32 120.5(3) . . ?
C33 C34 C35 120.1(3) . . ?
C34 C35 C36 119.9(4) . . ?
C31 C36 C35 120.7(3) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.059
####################################################################### 
# 
# 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_a60428aa
_database_code_depnum_ccdc_archive 'CCDC 1541963'
_audit_update_record             
;
2017-04-04 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C114 H144 Lu2 N10 S4'
_chemical_formula_weight         2132.57

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 555 86 ' '
2 0.228 0.917 0.649 12 1 ' '
3 0.500 1.000 0.500 333 49 ' '
4 0.315 1.019 0.790 40 2 ' '
5 0.293 0.473 0.456 12 0 ' '
6 0.333 0.222 0.894 8 0 ' '
7 0.685 0.981 0.210 40 2 ' '
8 0.667 0.778 0.106 8 0 ' '
9 0.707 0.526 0.543 12 0 ' '
10 0.773 0.083 0.350 12 1 ' '
_platon_squeeze_details          
; 
;


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.1932(16)
_cell_length_b                   15.3802(18)
_cell_length_c                   30.149(4)
_cell_angle_alpha                94.987(2)
_cell_angle_beta                 92.195(2)
_cell_angle_gamma                116.5510(10)
_cell_volume                     5842.9(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9983
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      26.72

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2208
_exptl_absorpt_coefficient_mu    1.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5638
_exptl_absorpt_correction_T_max  0.6621
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29365
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         25.05
_reflns_number_total             20350
_reflns_number_gt                14887
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         20350
_refine_ls_number_parameters     1195
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1027
_refine_ls_wR_factor_gt          0.0959
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.748322(14) 0.581834(12) 0.308749(6) 0.03598(5) Uani 1 1 d . . .
Lu2 Lu 0.688729(15) 0.462313(13) 0.209625(6) 0.04006(6) Uani 1 1 d . . .
S1 S 0.64296(9) 0.61312(8) 0.24048(4) 0.0422(3) Uani 1 1 d . . .
S2 S 0.86970(9) 0.63181(8) 0.23703(4) 0.0423(3) Uani 1 1 d . . .
S3 S 0.79723(9) 0.43491(8) 0.28147(4) 0.0415(3) Uani 1 1 d . . .
S4 S 0.56527(9) 0.41263(8) 0.28015(4) 0.0436(3) Uani 1 1 d . . .
N1 N 0.8442(3) 0.7183(2) 0.35707(11) 0.0369(8) Uani 1 1 d . . .
N2 N 0.7193(3) 0.5882(2) 0.38156(10) 0.0377(8) Uani 1 1 d . . .
N3 N 0.8143(3) 0.7322(3) 0.43512(12) 0.0480(10) Uani 1 1 d . . .
N4 N 0.5938(3) 0.4150(3) 0.14260(11) 0.0458(9) Uani 1 1 d . . .
N5 N 0.7198(3) 0.3703(3) 0.15378(11) 0.0420(8) Uani 1 1 d . . .
N6 N 0.6193(3) 0.3171(3) 0.08137(13) 0.0506(10) Uani 1 1 d . . .
N7 N 0.3667(3) 0.6570(4) 0.28537(16) 0.0741(13) Uani 1 1 d . . .
N8 N 0.9040(5) 0.9039(4) 0.1730(2) 0.1034(18) Uani 1 1 d . . .
N9 N 0.9850(4) 0.3062(4) 0.29025(18) 0.0876(16) Uani 1 1 d . . .
N10 N 0.5302(5) 0.1224(4) 0.3242(2) 0.0976(18) Uani 1 1 d . . .
C1 C 0.7949(3) 0.6846(3) 0.39499(14) 0.0324(9) Uani 1 1 d . . .
C2 C 0.9017(3) 0.8186(3) 0.34963(14) 0.0395(10) Uani 1 1 d . . .
C3 C 1.0130(4) 0.8587(3) 0.34792(16) 0.0496(12) Uani 1 1 d . . .
C4 C 1.0679(4) 0.9535(3) 0.33700(17) 0.0595(14) Uani 1 1 d . . .
H4 H 1.1405 0.9797 0.3352 0.071 Uiso 1 1 calc R . .
C5 C 1.0179(4) 1.0091(4) 0.32882(18) 0.0663(15) Uani 1 1 d . . .
H5 H 1.0566 1.0730 0.3224 0.080 Uiso 1 1 calc R . .
C6 C 0.9100(4) 0.9702(3) 0.33010(17) 0.0592(14) Uani 1 1 d . . .
H6 H 0.8763 1.0083 0.3241 0.071 Uiso 1 1 calc R . .
C7 C 0.8498(4) 0.8744(3) 0.34030(14) 0.0457(11) Uani 1 1 d . . .
C8 C 1.0741(4) 0.8018(4) 0.35723(18) 0.0586(13) Uani 1 1 d . . .
H8 H 1.0256 0.7406 0.3681 0.070 Uiso 1 1 calc R . .
C9 C 1.1138(4) 0.7761(4) 0.3137(2) 0.0770(17) Uani 1 1 d . . .
H9A H 1.0545 0.7339 0.2930 0.116 Uiso 1 1 calc R . .
H9B H 1.1558 0.7434 0.3201 0.116 Uiso 1 1 calc R . .
H9C H 1.1559 0.8350 0.3009 0.116 Uiso 1 1 calc R . .
C10 C 1.1670(4) 0.8573(4) 0.3928(2) 0.091(2) Uani 1 1 d . . .
H10A H 1.2216 0.9112 0.3807 0.136 Uiso 1 1 calc R . .
H10B H 1.1943 0.8139 0.4018 0.136 Uiso 1 1 calc R . .
H10C H 1.1433 0.8815 0.4183 0.136 Uiso 1 1 calc R . .
C11 C 0.7320(4) 0.8361(4) 0.33850(18) 0.0594(14) Uani 1 1 d . . .
H11 H 0.7015 0.7654 0.3400 0.071 Uiso 1 1 calc R . .
C12 C 0.7006(5) 0.8808(5) 0.3798(2) 0.105(2) Uani 1 1 d . . .
H12A H 0.7376 0.8770 0.4063 0.157 Uiso 1 1 calc R . .
H12B H 0.6258 0.8452 0.3818 0.157 Uiso 1 1 calc R . .
H12C H 0.7189 0.9481 0.3770 0.157 Uiso 1 1 calc R . .
C13 C 0.6826(5) 0.8509(4) 0.2965(2) 0.0862(19) Uani 1 1 d . . .
H13A H 0.6938 0.9175 0.2982 0.129 Uiso 1 1 calc R . .
H13B H 0.6081 0.8077 0.2934 0.129 Uiso 1 1 calc R . .
H13C H 0.7145 0.8369 0.2711 0.129 Uiso 1 1 calc R . .
C14 C 0.6566(4) 0.5172(3) 0.40855(14) 0.0445(11) Uani 1 1 d . . .
C15 C 0.5485(4) 0.4952(3) 0.40994(16) 0.0532(12) Uani 1 1 d . . .
C16 C 0.4849(4) 0.4258(4) 0.43523(19) 0.0729(16) Uani 1 1 d . . .
H16 H 0.4140 0.4115 0.4357 0.087 Uiso 1 1 calc R . .
C17 C 0.5250(5) 0.3766(4) 0.4601(2) 0.0819(18) Uani 1 1 d . . .
H17 H 0.4829 0.3326 0.4788 0.098 Uiso 1 1 calc R . .
C18 C 0.6280(5) 0.3936(4) 0.45687(18) 0.0696(15) Uani 1 1 d . . .
H18 H 0.6534 0.3573 0.4721 0.083 Uiso 1 1 calc R . .
C19 C 0.6951(4) 0.4630(3) 0.43163(15) 0.0509(12) Uani 1 1 d . . .
C20 C 0.4998(4) 0.5458(4) 0.38161(18) 0.0667(15) Uani 1 1 d . . .
H20 H 0.5475 0.5753 0.3586 0.080 Uiso 1 1 calc R . .
C21 C 0.3927(4) 0.4738(5) 0.3583(2) 0.092(2) Uani 1 1 d . . .
H21A H 0.3411 0.4542 0.3798 0.138 Uiso 1 1 calc R . .
H21B H 0.3970 0.4173 0.3444 0.138 Uiso 1 1 calc R . .
H21C H 0.3722 0.5044 0.3360 0.138 Uiso 1 1 calc R . .
C22 C 0.4873(7) 0.6258(5) 0.4092(3) 0.155(4) Uani 1 1 d . . .
H22A H 0.4143 0.6035 0.4147 0.232 Uiso 1 1 calc R . .
H22B H 0.5101 0.6824 0.3934 0.232 Uiso 1 1 calc R . .
H22C H 0.5294 0.6426 0.4372 0.232 Uiso 1 1 calc R . .
C23 C 0.8047(4) 0.4724(4) 0.42847(17) 0.0613(14) Uani 1 1 d . . .
H23 H 0.8435 0.5277 0.4116 0.074 Uiso 1 1 calc R . .
C24 C 0.8662(5) 0.4931(4) 0.47390(19) 0.0828(18) Uani 1 1 d . . .
H24A H 0.8743 0.5540 0.4888 0.124 Uiso 1 1 calc R . .
H24B H 0.9346 0.4969 0.4698 0.124 Uiso 1 1 calc R . .
H24C H 0.8284 0.4413 0.4916 0.124 Uiso 1 1 calc R . .
C25 C 0.8014(4) 0.3809(4) 0.40278(19) 0.0727(16) Uani 1 1 d . . .
H25A H 0.7593 0.3247 0.4173 0.109 Uiso 1 1 calc R . .
H25B H 0.8720 0.3877 0.4021 0.109 Uiso 1 1 calc R . .
H25C H 0.7710 0.3728 0.3728 0.109 Uiso 1 1 calc R . .
C26 C 0.9116(4) 0.8243(3) 0.44839(16) 0.0552(13) Uani 1 1 d . . .
H26A H 0.8920 0.8758 0.4572 0.066 Uiso 1 1 calc R . .
H26B H 0.9524 0.8422 0.4227 0.066 Uiso 1 1 calc R . .
C27 C 0.9799(4) 0.8186(3) 0.48600(16) 0.0558(13) Uani 1 1 d . . .
C28 C 1.0152(5) 0.7485(4) 0.4824(2) 0.0786(17) Uani 1 1 d . . .
H28 H 0.9966 0.7042 0.4568 0.094 Uiso 1 1 calc R . .
C29 C 1.0800(6) 0.7450(6) 0.5182(3) 0.130(3) Uani 1 1 d . . .
H29 H 1.1049 0.6983 0.5155 0.156 Uiso 1 1 calc R . .
C30 C 1.1068(6) 0.8069(6) 0.5561(3) 0.118(3) Uani 1 1 d . . .
H30 H 1.1488 0.8026 0.5794 0.142 Uiso 1 1 calc R . .
C31 C 1.0707(6) 0.8780(5) 0.5599(2) 0.107(3) Uani 1 1 d . . .
H31 H 1.0862 0.9202 0.5861 0.129 Uiso 1 1 calc R . .
C32 C 1.0111(4) 0.8846(4) 0.52370(18) 0.0755(17) Uani 1 1 d . . .
H32 H 0.9919 0.9352 0.5252 0.091 Uiso 1 1 calc R . .
C33 C 0.7515(4) 0.6869(4) 0.47329(16) 0.0599(14) Uani 1 1 d . . .
H33A H 0.6794 0.6437 0.4614 0.072 Uiso 1 1 calc R . .
H33B H 0.7802 0.6467 0.4856 0.072 Uiso 1 1 calc R . .
C34 C 0.7486(4) 0.7563(4) 0.51066(16) 0.0578(14) Uani 1 1 d . . .
C35 C 0.7149(5) 0.8252(4) 0.5050(2) 0.0857(19) Uani 1 1 d . . .
H35 H 0.6990 0.8347 0.4762 0.103 Uiso 1 1 calc R . .
C36 C 0.7035(6) 0.8820(5) 0.5411(3) 0.107(2) Uani 1 1 d . . .
H36 H 0.6815 0.9294 0.5369 0.128 Uiso 1 1 calc R . .
C37 C 0.7259(6) 0.8651(6) 0.5830(3) 0.120(3) Uani 1 1 d . . .
H37 H 0.7172 0.9008 0.6076 0.144 Uiso 1 1 calc R . .
C38 C 0.7605(5) 0.7980(5) 0.5897(2) 0.094(2) Uani 1 1 d . . .
H38 H 0.7748 0.7873 0.6186 0.113 Uiso 1 1 calc R . .
C39 C 0.7741(4) 0.7455(4) 0.55304(18) 0.0762(17) Uani 1 1 d . . .
H39 H 0.8014 0.7018 0.5575 0.091 Uiso 1 1 calc R . .
C40 C 0.6414(3) 0.3624(3) 0.12334(14) 0.0383(10) Uani 1 1 d . . .
C41 C 0.5308(4) 0.4527(4) 0.12080(16) 0.0589(13) Uani 1 1 d . . .
C42 C 0.4277(4) 0.4251(4) 0.13173(19) 0.0711(16) Uani 1 1 d . . .
C43 C 0.3684(5) 0.4626(6) 0.1111(2) 0.105(2) Uani 1 1 d . . .
H43 H 0.2988 0.4437 0.1175 0.126 Uiso 1 1 calc R . .
C44 C 0.4148(7) 0.5305(6) 0.0801(3) 0.123(3) Uani 1 1 d . . .
H44 H 0.3751 0.5563 0.0660 0.148 Uiso 1 1 calc R . .
C45 C 0.5123(6) 0.5575(5) 0.0710(2) 0.098(2) Uani 1 1 d . . .
H45 H 0.5400 0.6024 0.0504 0.118 Uiso 1 1 calc R . .
C46 C 0.5762(5) 0.5230(4) 0.09021(17) 0.0670(15) Uani 1 1 d . . .
C47 C 0.3794(4) 0.3499(5) 0.1653(2) 0.0809(18) Uani 1 1 d . . .
H47 H 0.4322 0.3689 0.1908 0.097 Uiso 1 1 calc R . .
C48 C 0.3557(5) 0.2469(5) 0.1461(2) 0.100(2) Uani 1 1 d . . .
H48A H 0.3257 0.2029 0.1681 0.150 Uiso 1 1 calc R . .
H48B H 0.4199 0.2459 0.1380 0.150 Uiso 1 1 calc R . .
H48C H 0.3064 0.2269 0.1201 0.150 Uiso 1 1 calc R . .
C49 C 0.2806(5) 0.3496(6) 0.1833(3) 0.132(3) Uani 1 1 d . . .
H49A H 0.2236 0.3221 0.1601 0.197 Uiso 1 1 calc R . .
H49B H 0.2943 0.4154 0.1934 0.197 Uiso 1 1 calc R . .
H49C H 0.2615 0.3110 0.2079 0.197 Uiso 1 1 calc R . .
C50 C 0.6898(5) 0.5625(4) 0.08140(18) 0.0755(17) Uani 1 1 d . . .
H50 H 0.7087 0.5087 0.0828 0.091 Uiso 1 1 calc R . .
C51 C 0.7586(6) 0.6417(5) 0.1177(2) 0.103(2) Uani 1 1 d . . .
H51A H 0.7403 0.6948 0.1185 0.155 Uiso 1 1 calc R . .
H51B H 0.8314 0.6649 0.1119 0.155 Uiso 1 1 calc R . .
H51C H 0.7480 0.6159 0.1460 0.155 Uiso 1 1 calc R . .
C52 C 0.7159(7) 0.5991(5) 0.0341(2) 0.121(3) Uani 1 1 d . . .
H52A H 0.6644 0.5520 0.0116 0.181 Uiso 1 1 calc R . .
H52B H 0.7850 0.6067 0.0280 0.181 Uiso 1 1 calc R . .
H52C H 0.7144 0.6608 0.0337 0.181 Uiso 1 1 calc R . .
C53 C 0.7727(4) 0.3100(4) 0.15429(15) 0.0523(12) Uani 1 1 d . . .
C54 C 0.8824(4) 0.3538(4) 0.15608(16) 0.0596(13) Uani 1 1 d . . .
C55 C 0.9312(5) 0.2945(5) 0.1580(2) 0.0832(18) Uani 1 1 d . . .
H55 H 1.0046 0.3235 0.1599 0.100 Uiso 1 1 calc R . .
C56 C 0.8784(6) 0.1969(5) 0.1574(3) 0.109(2) Uani 1 1 d . . .
H56 H 0.9145 0.1593 0.1578 0.131 Uiso 1 1 calc R . .
C57 C 0.7701(6) 0.1538(5) 0.1563(2) 0.098(2) Uani 1 1 d . . .
H57 H 0.7334 0.0862 0.1556 0.117 Uiso 1 1 calc R . .
C58 C 0.7138(5) 0.2077(4) 0.15620(16) 0.0634(14) Uani 1 1 d . . .
C59 C 0.9453(4) 0.4634(4) 0.15552(16) 0.0628(14) Uani 1 1 d . . .
H59 H 0.9156 0.4942 0.1768 0.075 Uiso 1 1 calc R . .
C60 C 0.9359(5) 0.4972(4) 0.11148(19) 0.0833(18) Uani 1 1 d . . .
H60A H 0.9697 0.4734 0.0901 0.125 Uiso 1 1 calc R . .
H60B H 0.9694 0.5674 0.1145 0.125 Uiso 1 1 calc R . .
H60C H 0.8626 0.4726 0.1015 0.125 Uiso 1 1 calc R . .
C61 C 1.0642(4) 0.5056(5) 0.1709(2) 0.0891(19) Uani 1 1 d . . .
H61A H 1.0721 0.4858 0.1996 0.134 Uiso 1 1 calc R . .
H61B H 1.0963 0.5757 0.1730 0.134 Uiso 1 1 calc R . .
H61C H 1.0979 0.4813 0.1496 0.134 Uiso 1 1 calc R . .
C62 C 0.5977(5) 0.1613(4) 0.15984(17) 0.0688(16) Uani 1 1 d . . .
H62 H 0.5682 0.1953 0.1422 0.083 Uiso 1 1 calc R . .
C63 C 0.5749(6) 0.1755(5) 0.2088(2) 0.117(3) Uani 1 1 d . . .
H63A H 0.5908 0.1331 0.2258 0.176 Uiso 1 1 calc R . .
H63B H 0.5017 0.1600 0.2100 0.176 Uiso 1 1 calc R . .
H63C H 0.6180 0.2423 0.2211 0.176 Uiso 1 1 calc R . .
C64 C 0.5387(6) 0.0505(4) 0.1422(3) 0.114(3) Uani 1 1 d . . .
H64A H 0.5676 0.0385 0.1154 0.172 Uiso 1 1 calc R . .
H64B H 0.4649 0.0317 0.1358 0.172 Uiso 1 1 calc R . .
H64C H 0.5471 0.0130 0.1645 0.172 Uiso 1 1 calc R . .
C65 C 0.6881(4) 0.2787(4) 0.06061(15) 0.0586(13) Uani 1 1 d . . .
H65A H 0.6555 0.2084 0.0612 0.070 Uiso 1 1 calc R . .
H65B H 0.7552 0.3064 0.0787 0.070 Uiso 1 1 calc R . .
C66 C 0.7093(4) 0.2999(4) 0.01358(17) 0.0622(14) Uani 1 1 d . . .
C67 C 0.7704(5) 0.3935(5) 0.00302(19) 0.0774(17) Uani 1 1 d . . .
H67 H 0.7944 0.4455 0.0257 0.093 Uiso 1 1 calc R . .
C68 C 0.7974(5) 0.4131(5) -0.0398(2) 0.0906(19) Uani 1 1 d . . .
H68 H 0.8391 0.4766 -0.0462 0.109 Uiso 1 1 calc R . .
C69 C 0.7594(6) 0.3331(6) -0.0737(2) 0.106(2) Uani 1 1 d . . .
H69 H 0.7762 0.3438 -0.1029 0.127 Uiso 1 1 calc R . .
C70 C 0.6998(6) 0.2425(6) -0.0643(2) 0.105(2) Uani 1 1 d . . .
H70 H 0.6743 0.1907 -0.0871 0.126 Uiso 1 1 calc R . .
C71 C 0.6752(5) 0.2245(4) -0.02075(18) 0.0773(17) Uani 1 1 d . . .
H71 H 0.6350 0.1605 -0.0147 0.093 Uiso 1 1 calc R . .
C72 C 0.5278(4) 0.3048(3) 0.05220(16) 0.0581(13) Uani 1 1 d . . .
H72A H 0.5530 0.3490 0.0295 0.070 Uiso 1 1 calc R . .
H72B H 0.4832 0.3240 0.0699 0.070 Uiso 1 1 calc R . .
C73 C 0.4606(4) 0.2016(4) 0.02902(17) 0.0638(14) Uani 1 1 d . . .
C74 C 0.4195(5) 0.1213(4) 0.0511(2) 0.087(2) Uani 1 1 d . . .
H74 H 0.4360 0.1276 0.0817 0.104 Uiso 1 1 calc R . .
C75 C 0.3535(6) 0.0303(5) 0.0288(3) 0.116(3) Uani 1 1 d . . .
H75 H 0.3264 -0.0241 0.0444 0.139 Uiso 1 1 calc R . .
C76 C 0.3282(7) 0.0200(6) -0.0159(3) 0.138(3) Uani 1 1 d . . .
H76 H 0.2837 -0.0414 -0.0309 0.166 Uiso 1 1 calc R . .
C77 C 0.3684(6) 0.1007(5) -0.0393(2) 0.106(2) Uani 1 1 d . . .
H77 H 0.3504 0.0936 -0.0699 0.127 Uiso 1 1 calc R . .
C78 C 0.4346(5) 0.1911(4) -0.01742(19) 0.0798(18) Uani 1 1 d . . .
H78 H 0.4624 0.2454 -0.0331 0.096 Uiso 1 1 calc R . .
C79 C 0.5057(3) 0.5897(3) 0.24644(16) 0.0537(12) Uani 1 1 d . . .
H79A H 0.4589 0.5236 0.2332 0.064 Uiso 1 1 calc R . .
H79B H 0.4951 0.5938 0.2780 0.064 Uiso 1 1 calc R . .
C80 C 0.4759(4) 0.6592(3) 0.22519(16) 0.0511(12) Uani 1 1 d . . .
C81 C 0.4108(4) 0.6946(4) 0.24461(18) 0.0589(13) Uani 1 1 d . . .
C82 C 0.3872(5) 0.7603(5) 0.2251(2) 0.0865(19) Uani 1 1 d . . .
H82 H 0.3433 0.7835 0.2383 0.104 Uiso 1 1 calc R . .
C83 C 0.4288(6) 0.7917(5) 0.1859(3) 0.102(2) Uani 1 1 d . . .
H83 H 0.4148 0.8384 0.1736 0.122 Uiso 1 1 calc R . .
C84 C 0.4902(5) 0.7569(5) 0.1642(2) 0.102(2) Uani 1 1 d . . .
H84 H 0.5150 0.7772 0.1370 0.122 Uiso 1 1 calc R . .
C85 C 0.5144(5) 0.6906(4) 0.18413(19) 0.0744(16) Uani 1 1 d . . .
H85 H 0.5567 0.6665 0.1702 0.089 Uiso 1 1 calc R . .
C86 C 0.3621(6) 0.7329(6) 0.3184(2) 0.118(3) Uani 1 1 d . . .
H86A H 0.3128 0.7539 0.3066 0.176 Uiso 1 1 calc R . .
H86B H 0.4309 0.7879 0.3239 0.176 Uiso 1 1 calc R . .
H86C H 0.3396 0.7058 0.3458 0.176 Uiso 1 1 calc R . .
C87 C 0.2669(5) 0.5753(5) 0.2780(2) 0.106(2) Uani 1 1 d . . .
H87A H 0.2166 0.5942 0.2654 0.159 Uiso 1 1 calc R . .
H87B H 0.2448 0.5500 0.3058 0.159 Uiso 1 1 calc R . .
H87C H 0.2709 0.5256 0.2576 0.159 Uiso 1 1 calc R . .
C88 C 0.8915(4) 0.7524(3) 0.22225(16) 0.0519(12) Uani 1 1 d . . .
H88A H 0.8273 0.7454 0.2064 0.062 Uiso 1 1 calc R . .
H88B H 0.9041 0.7955 0.2496 0.062 Uiso 1 1 calc R . .
C89 C 0.9817(4) 0.8002(3) 0.19406(16) 0.0546(13) Uani 1 1 d . . .
C90 C 0.9878(5) 0.8761(4) 0.1714(2) 0.0784(17) Uani 1 1 d . . .
C91 C 1.0750(7) 0.9225(5) 0.1456(3) 0.123(3) Uani 1 1 d . . .
H91 H 1.0796 0.9740 0.1303 0.148 Uiso 1 1 calc R . .
C92 C 1.1521(7) 0.8923(6) 0.1430(3) 0.133(3) Uani 1 1 d . . .
H92 H 1.2084 0.9231 0.1259 0.160 Uiso 1 1 calc R . .
C93 C 1.1469(5) 0.8188(5) 0.1650(3) 0.105(2) Uani 1 1 d . . .
H93 H 1.1993 0.7984 0.1632 0.126 Uiso 1 1 calc R . .
C94 C 1.0615(5) 0.7724(4) 0.1908(2) 0.0796(17) Uani 1 1 d . . .
H94 H 1.0587 0.7216 0.2062 0.096 Uiso 1 1 calc R . .
C95 C 0.9176(8) 0.9692(7) 0.2099(3) 0.159(4) Uani 1 1 d . . .
H95A H 0.9395 0.9485 0.2358 0.239 Uiso 1 1 calc R . .
H95B H 0.8520 0.9714 0.2143 0.239 Uiso 1 1 calc R . .
H95C H 0.9706 1.0331 0.2053 0.239 Uiso 1 1 calc R . .
C96 C 0.8761(8) 0.9332(6) 0.1315(3) 0.174(4) Uani 1 1 d . . .
H96A H 0.8127 0.9404 0.1344 0.261 Uiso 1 1 calc R . .
H96B H 0.8646 0.8840 0.1072 0.261 Uiso 1 1 calc R . .
H96C H 0.9326 0.9944 0.1259 0.261 Uiso 1 1 calc R . .
C97 C 0.9369(4) 0.4645(3) 0.27616(15) 0.0499(12) Uani 1 1 d . . .
H97A H 0.9403 0.4183 0.2530 0.060 Uiso 1 1 calc R . .
H97B H 0.9729 0.5292 0.2667 0.060 Uiso 1 1 calc R . .
C98 C 0.9942(4) 0.4619(3) 0.31874(15) 0.0480(11) Uani 1 1 d . . .
C99 C 1.0202(4) 0.3857(4) 0.32397(18) 0.0598(13) Uani 1 1 d . . .
C100 C 1.0820(5) 0.3939(5) 0.3624(2) 0.0896(19) Uani 1 1 d . . .
H100 H 1.1016 0.3447 0.3661 0.107 Uiso 1 1 calc R . .
C101 C 1.1152(5) 0.4718(6) 0.3949(2) 0.104(2) Uani 1 1 d . . .
H101 H 1.1563 0.4751 0.4204 0.125 Uiso 1 1 calc R . .
C102 C 1.0879(5) 0.5430(5) 0.3896(2) 0.088(2) Uani 1 1 d . . .
H102 H 1.1096 0.5958 0.4117 0.106 Uiso 1 1 calc R . .
C103 C 1.0288(4) 0.5389(4) 0.35233(18) 0.0651(15) Uani 1 1 d . . .
H103 H 1.0111 0.5896 0.3493 0.078 Uiso 1 1 calc R . .
C104 C 0.8750(6) 0.2380(5) 0.2895(3) 0.112(3) Uani 1 1 d . . .
H10D H 0.8644 0.2008 0.3144 0.168 Uiso 1 1 calc R . .
H10E H 0.8536 0.1946 0.2621 0.168 Uiso 1 1 calc R . .
H10F H 0.8336 0.2732 0.2914 0.168 Uiso 1 1 calc R . .
C105 C 1.0540(7) 0.2592(6) 0.2858(3) 0.166(4) Uani 1 1 d . . .
H10G H 1.1217 0.3010 0.3015 0.249 Uiso 1 1 calc R . .
H10H H 1.0625 0.2475 0.2547 0.249 Uiso 1 1 calc R . .
H10I H 1.0231 0.1981 0.2982 0.249 Uiso 1 1 calc R . .
C106 C 0.5466(4) 0.3088(3) 0.31062(17) 0.0547(13) Uani 1 1 d . . .
H10J H 0.6070 0.2959 0.3073 0.066 Uiso 1 1 calc R . .
H10K H 0.5461 0.3277 0.3421 0.066 Uiso 1 1 calc R . .
C107 C 0.4486(4) 0.2162(4) 0.29647(18) 0.0642(15) Uani 1 1 d . . .
C108 C 0.4424(5) 0.1246(4) 0.3022(2) 0.0766(18) Uani 1 1 d . . .
C109 C 0.3557(6) 0.0399(5) 0.2854(2) 0.105(3) Uani 1 1 d . . .
H109 H 0.3540 -0.0203 0.2886 0.126 Uiso 1 1 calc R . .
C110 C 0.2736(8) 0.0441(6) 0.2644(3) 0.129(4) Uani 1 1 d . . .
H110 H 0.2158 -0.0138 0.2524 0.155 Uiso 1 1 calc R . .
C111 C 0.2720(6) 0.1324(6) 0.2598(3) 0.120(3) Uani 1 1 d . . .
H111 H 0.2129 0.1341 0.2463 0.144 Uiso 1 1 calc R . .
C112 C 0.3606(5) 0.2178(5) 0.2760(2) 0.090(2) Uani 1 1 d . . .
H112 H 0.3612 0.2777 0.2731 0.108 Uiso 1 1 calc R . .
C113 C 0.5462(8) 0.0355(6) 0.3154(4) 0.183(4) Uani 1 1 d . . .
H11A H 0.4844 -0.0210 0.3218 0.275 Uiso 1 1 calc R . .
H11B H 0.6061 0.0426 0.3341 0.275 Uiso 1 1 calc R . .
H11C H 0.5585 0.0276 0.2846 0.275 Uiso 1 1 calc R . .
C114 C 0.5442(7) 0.1483(5) 0.3712(3) 0.129(3) Uani 1 1 d . . .
H11D H 0.5502 0.2129 0.3777 0.194 Uiso 1 1 calc R . .
H11E H 0.6074 0.1472 0.3829 0.194 Uiso 1 1 calc R . .
H11F H 0.4846 0.1024 0.3847 0.194 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
Lu1 N2 2.251(3) . ?
Lu1 N1 2.268(3) . ?
Lu1 S1 2.6988(11) . ?
Lu1 S3 2.7180(11) . ?
Lu1 S2 2.7612(11) . ?
Lu1 S4 2.7677(11) . ?
Lu1 C1 2.813(4) . ?
Lu1 Lu2 3.2384(5) . ?
Lu2 N4 2.256(3) . ?
Lu2 N5 2.287(3) . ?
Lu2 S4 2.7470(12) . ?
Lu2 S2 2.7483(11) . ?
Lu2 S1 2.7722(11) . ?
Lu2 S3 2.7792(11) . ?
Lu2 C40 2.798(4) . ?
S1 C79 1.835(4) . ?
S2 C88 1.837(4) . ?
S3 C97 1.842(4) . ?
S4 C106 1.832(4) . ?
N1 C1 1.380(5) . ?
N1 C2 1.431(5) . ?
N2 C1 1.398(5) . ?
N2 C14 1.409(5) . ?
N3 C1 1.310(5) . ?
N3 C26 1.478(5) . ?
N3 C33 1.506(6) . ?
N4 C40 1.374(5) . ?
N4 C41 1.433(6) . ?
N5 C40 1.369(5) . ?
N5 C53 1.431(5) . ?
N6 C40 1.344(5) . ?
N6 C72 1.469(6) . ?
N6 C65 1.481(6) . ?
N7 C87 1.405(7) . ?
N7 C81 1.447(7) . ?
N7 C86 1.493(8) . ?
N8 C95 1.379(9) . ?
N8 C90 1.434(8) . ?
N8 C96 1.463(9) . ?
N9 C99 1.406(7) . ?
N9 C104 1.437(8) . ?
N9 C105 1.457(8) . ?
N10 C108 1.406(8) . ?
N10 C114 1.418(9) . ?
N10 C113 1.456(8) . ?
C2 C7 1.395(6) . ?
C2 C3 1.421(6) . ?
C3 C4 1.388(6) . ?
C3 C8 1.516(6) . ?
C4 C5 1.364(7) . ?
C5 C6 1.376(7) . ?
C6 C7 1.404(6) . ?
C7 C11 1.500(6) . ?
C8 C10 1.532(7) . ?
C8 C9 1.536(7) . ?
C11 C13 1.507(7) . ?
C11 C12 1.547(8) . ?
C14 C19 1.398(6) . ?
C14 C15 1.420(6) . ?
C15 C16 1.367(6) . ?
C15 C20 1.536(7) . ?
C16 C17 1.382(8) . ?
C17 C18 1.373(8) . ?
C18 C19 1.384(6) . ?
C19 C23 1.504(7) . ?
C20 C22 1.507(8) . ?
C20 C21 1.520(7) . ?
C23 C24 1.524(7) . ?
C23 C25 1.527(7) . ?
C26 C27 1.497(6) . ?
C27 C32 1.371(7) . ?
C27 C28 1.374(7) . ?
C28 C29 1.413(9) . ?
C29 C30 1.346(10) . ?
C30 C31 1.398(10) . ?
C31 C32 1.393(8) . ?
C33 C34 1.498(6) . ?
C34 C39 1.358(7) . ?
C34 C35 1.364(8) . ?
C35 C36 1.396(8) . ?
C36 C37 1.363(10) . ?
C37 C38 1.353(10) . ?
C38 C39 1.383(8) . ?
C41 C42 1.391(7) . ?
C41 C46 1.424(7) . ?
C42 C43 1.372(8) . ?
C42 C47 1.542(8) . ?
C43 C44 1.415(10) . ?
C44 C45 1.303(10) . ?
C45 C46 1.373(7) . ?
C46 C50 1.491(8) . ?
C47 C48 1.518(8) . ?
C47 C49 1.521(8) . ?
C50 C51 1.503(8) . ?
C50 C52 1.576(8) . ?
C53 C54 1.389(7) . ?
C53 C58 1.423(7) . ?
C54 C55 1.373(7) . ?
C54 C59 1.516(7) . ?
C55 C56 1.343(8) . ?
C56 C57 1.373(9) . ?
C57 C58 1.385(8) . ?
C58 C62 1.487(7) . ?
C59 C60 1.490(7) . ?
C59 C61 1.546(7) . ?
C62 C63 1.540(8) . ?
C62 C64 1.556(7) . ?
C65 C66 1.494(7) . ?
C66 C71 1.379(7) . ?
C66 C67 1.383(7) . ?
C67 C68 1.382(8) . ?
C68 C69 1.411(9) . ?
C69 C70 1.330(9) . ?
C70 C71 1.391(8) . ?
C72 C73 1.523(6) . ?
C73 C74 1.355(7) . ?
C73 C78 1.411(7) . ?
C74 C75 1.379(8) . ?
C75 C76 1.361(10) . ?
C76 C77 1.383(10) . ?
C77 C78 1.370(8) . ?
C79 C80 1.494(6) . ?
C80 C81 1.388(6) . ?
C80 C85 1.409(7) . ?
C81 C82 1.369(7) . ?
C82 C83 1.368(9) . ?
C83 C84 1.368(9) . ?
C84 C85 1.387(7) . ?
C88 C89 1.501(6) . ?
C89 C90 1.375(7) . ?
C89 C94 1.381(7) . ?
C90 C91 1.422(9) . ?
C91 C92 1.369(11) . ?
C92 C93 1.334(10) . ?
C93 C94 1.408(8) . ?
C97 C98 1.506(6) . ?
C98 C103 1.380(7) . ?
C98 C99 1.397(6) . ?
C99 C100 1.386(7) . ?
C100 C101 1.371(9) . ?
C101 C102 1.333(9) . ?
C102 C103 1.357(8) . ?
C106 C107 1.492(6) . ?
C107 C112 1.382(8) . ?
C107 C108 1.397(8) . ?
C108 C109 1.368(8) . ?
C109 C110 1.336(11) . ?
C110 C111 1.387(11) . ?
C111 C112 1.382(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
N2 Lu1 N1 58.53(12) . . ?
N2 Lu1 S1 127.32(9) . . ?
N1 Lu1 S1 113.17(9) . . ?
N2 Lu1 S3 113.00(9) . . ?
N1 Lu1 S3 128.45(9) . . ?
S1 Lu1 S3 109.55(3) . . ?
N2 Lu1 S2 154.77(9) . . ?
N1 Lu1 S2 98.84(9) . . ?
S1 Lu1 S2 69.36(3) . . ?
S3 Lu1 S2 70.69(3) . . ?
N2 Lu1 S4 96.76(9) . . ?
N1 Lu1 S4 152.29(9) . . ?
S1 Lu1 S4 70.09(3) . . ?
S3 Lu1 S4 70.14(3) . . ?
S2 Lu1 S4 107.55(3) . . ?
N2 Lu1 C1 29.47(11) . . ?
N1 Lu1 C1 29.07(11) . . ?
S1 Lu1 C1 124.41(7) . . ?
S3 Lu1 C1 126.03(7) . . ?
S2 Lu1 C1 127.28(8) . . ?
S4 Lu1 C1 125.14(8) . . ?
N2 Lu1 Lu2 149.69(8) . . ?
N1 Lu1 Lu2 151.77(9) . . ?
S1 Lu1 Lu2 54.76(2) . . ?
S3 Lu1 Lu2 54.79(2) . . ?
S2 Lu1 Lu2 53.82(2) . . ?
S4 Lu1 Lu2 53.74(2) . . ?
C1 Lu1 Lu2 178.62(7) . . ?
N4 Lu2 N5 58.18(12) . . ?
N4 Lu2 S4 113.13(10) . . ?
N5 Lu2 S4 132.29(9) . . ?
N4 Lu2 S2 128.64(10) . . ?
N5 Lu2 S2 110.51(9) . . ?
S4 Lu2 S2 108.52(3) . . ?
N4 Lu2 S1 99.59(9) . . ?
N5 Lu2 S1 152.15(8) . . ?
S4 Lu2 S1 69.34(3) . . ?
S2 Lu2 S1 68.50(3) . . ?
N4 Lu2 S3 153.39(9) . . ?
N5 Lu2 S3 99.48(9) . . ?
S4 Lu2 S3 69.56(3) . . ?
S2 Lu2 S3 69.99(3) . . ?
S1 Lu2 S3 105.71(3) . . ?
N4 Lu2 C40 29.10(11) . . ?
N5 Lu2 C40 29.09(11) . . ?
S4 Lu2 C40 126.97(8) . . ?
S2 Lu2 C40 124.50(8) . . ?
S1 Lu2 C40 127.20(8) . . ?
S3 Lu2 C40 127.07(8) . . ?
N4 Lu2 Lu1 151.21(9) . . ?
N5 Lu2 Lu1 150.50(8) . . ?
S4 Lu2 Lu1 54.34(2) . . ?
S2 Lu2 Lu1 54.19(2) . . ?
S1 Lu2 Lu1 52.67(2) . . ?
S3 Lu2 Lu1 53.04(2) . . ?
C40 Lu2 Lu1 178.69(8) . . ?
C79 S1 Lu1 118.11(15) . . ?
C79 S1 Lu2 120.47(16) . . ?
Lu1 S1 Lu2 72.57(3) . . ?
C88 S2 Lu2 123.32(16) . . ?
C88 S2 Lu1 111.05(16) . . ?
Lu2 S2 Lu1 72.00(3) . . ?
C97 S3 Lu1 118.77(16) . . ?
C97 S3 Lu2 117.06(14) . . ?
Lu1 S3 Lu2 72.18(3) . . ?
C106 S4 Lu2 122.93(17) . . ?
C106 S4 Lu1 113.96(15) . . ?
Lu2 S4 Lu1 71.92(3) . . ?
C1 N1 C2 126.0(3) . . ?
C1 N1 Lu1 98.0(2) . . ?
C2 N1 Lu1 131.0(3) . . ?
C1 N2 C14 128.1(3) . . ?
C1 N2 Lu1 98.2(2) . . ?
C14 N2 Lu1 133.3(3) . . ?
C1 N3 C26 122.2(4) . . ?
C1 N3 C33 121.9(3) . . ?
C26 N3 C33 114.6(4) . . ?
C40 N4 C41 128.0(4) . . ?
C40 N4 Lu2 97.9(3) . . ?
C41 N4 Lu2 131.2(3) . . ?
C40 N5 C53 127.9(4) . . ?
C40 N5 Lu2 96.6(2) . . ?
C53 N5 Lu2 132.0(3) . . ?
C40 N6 C72 123.0(4) . . ?
C40 N6 C65 122.0(4) . . ?
C72 N6 C65 115.0(4) . . ?
C87 N7 C81 113.4(5) . . ?
C87 N7 C86 109.8(5) . . ?
C81 N7 C86 113.2(5) . . ?
C95 N8 C90 112.5(7) . . ?
C95 N8 C96 112.9(6) . . ?
C90 N8 C96 115.6(6) . . ?
C99 N9 C104 114.6(5) . . ?
C99 N9 C105 114.9(6) . . ?
C104 N9 C105 113.5(6) . . ?
C108 N10 C114 115.7(6) . . ?
C108 N10 C113 118.7(7) . . ?
C114 N10 C113 107.5(6) . . ?
N3 C1 N1 127.7(4) . . ?
N3 C1 N2 127.0(3) . . ?
N1 C1 N2 105.3(3) . . ?
N3 C1 Lu1 178.6(3) . . ?
N1 C1 Lu1 52.96(19) . . ?
N2 C1 Lu1 52.36(19) . . ?
C7 C2 C3 119.9(4) . . ?
C7 C2 N1 121.3(4) . . ?
C3 C2 N1 118.5(4) . . ?
C4 C3 C2 118.7(4) . . ?
C4 C3 C8 118.7(4) . . ?
C2 C3 C8 122.6(4) . . ?
C5 C4 C3 121.6(5) . . ?
C4 C5 C6 119.8(5) . . ?
C5 C6 C7 121.3(5) . . ?
C2 C7 C6 118.6(4) . . ?
C2 C7 C11 123.6(4) . . ?
C6 C7 C11 117.8(4) . . ?
C3 C8 C10 112.7(4) . . ?
C3 C8 C9 109.8(4) . . ?
C10 C8 C9 110.0(5) . . ?
C7 C11 C13 114.7(5) . . ?
C7 C11 C12 110.6(4) . . ?
C13 C11 C12 109.6(5) . . ?
C19 C14 N2 122.4(4) . . ?
C19 C14 C15 118.7(4) . . ?
N2 C14 C15 118.8(4) . . ?
C16 C15 C14 120.4(5) . . ?
C16 C15 C20 118.9(5) . . ?
C14 C15 C20 120.7(4) . . ?
C15 C16 C17 120.6(5) . . ?
C18 C17 C16 119.2(5) . . ?
C17 C18 C19 122.1(5) . . ?
C18 C19 C14 118.9(5) . . ?
C18 C19 C23 117.8(5) . . ?
C14 C19 C23 123.2(4) . . ?
C22 C20 C21 108.6(5) . . ?
C22 C20 C15 111.9(5) . . ?
C21 C20 C15 111.9(5) . . ?
C19 C23 C24 113.2(5) . . ?
C19 C23 C25 111.0(4) . . ?
C24 C23 C25 109.4(4) . . ?
N3 C26 C27 113.9(4) . . ?
C32 C27 C28 119.0(5) . . ?
C32 C27 C26 120.9(5) . . ?
C28 C27 C26 120.1(5) . . ?
C27 C28 C29 119.0(6) . . ?
C30 C29 C28 122.1(7) . . ?
C29 C30 C31 118.9(7) . . ?
C32 C31 C30 119.0(7) . . ?
C27 C32 C31 121.7(6) . . ?
C34 C33 N3 116.4(4) . . ?
C39 C34 C35 117.9(5) . . ?
C39 C34 C33 118.0(5) . . ?
C35 C34 C33 123.9(5) . . ?
C34 C35 C36 122.1(6) . . ?
C37 C36 C35 117.4(7) . . ?
C38 C37 C36 122.0(7) . . ?
C37 C38 C39 118.8(7) . . ?
C34 C39 C38 121.7(7) . . ?
N6 C40 N5 126.6(4) . . ?
N6 C40 N4 126.0(4) . . ?
N5 C40 N4 107.3(4) . . ?
N6 C40 Lu2 178.2(3) . . ?
N5 C40 Lu2 54.3(2) . . ?
N4 C40 Lu2 53.0(2) . . ?
C42 C41 C46 120.4(5) . . ?
C42 C41 N4 119.7(5) . . ?
C46 C41 N4 119.8(5) . . ?
C43 C42 C41 119.3(6) . . ?
C43 C42 C47 120.5(6) . . ?
C41 C42 C47 120.2(5) . . ?
C42 C43 C44 119.0(7) . . ?
C45 C44 C43 121.0(6) . . ?
C44 C45 C46 123.2(7) . . ?
C45 C46 C41 117.0(6) . . ?
C45 C46 C50 120.9(6) . . ?
C41 C46 C50 122.0(5) . . ?
C48 C47 C49 109.7(6) . . ?
C48 C47 C42 112.5(5) . . ?
C49 C47 C42 113.0(6) . . ?
C46 C50 C51 110.7(5) . . ?
C46 C50 C52 115.0(5) . . ?
C51 C50 C52 110.4(5) . . ?
C54 C53 C58 120.7(5) . . ?
C54 C53 N5 119.1(4) . . ?
C58 C53 N5 120.1(4) . . ?
C55 C54 C53 117.8(5) . . ?
C55 C54 C59 121.5(5) . . ?
C53 C54 C59 120.7(4) . . ?
C56 C55 C54 123.5(6) . . ?
C55 C56 C57 118.7(6) . . ?
C56 C57 C58 122.2(6) . . ?
C57 C58 C53 116.9(6) . . ?
C57 C58 C62 121.5(5) . . ?
C53 C58 C62 121.6(5) . . ?
C60 C59 C54 113.8(4) . . ?
C60 C59 C61 108.1(5) . . ?
C54 C59 C61 114.7(5) . . ?
C58 C62 C63 109.9(5) . . ?
C58 C62 C64 114.8(5) . . ?
C63 C62 C64 109.1(5) . . ?
N6 C65 C66 114.9(4) . . ?
C71 C66 C67 117.3(5) . . ?
C71 C66 C65 120.4(5) . . ?
C67 C66 C65 122.1(5) . . ?
C68 C67 C66 122.6(6) . . ?
C67 C68 C69 117.5(7) . . ?
C70 C69 C68 120.8(6) . . ?
C69 C70 C71 120.6(7) . . ?
C66 C71 C70 121.1(6) . . ?
N6 C72 C73 115.2(4) . . ?
C74 C73 C78 119.0(5) . . ?
C74 C73 C72 123.4(5) . . ?
C78 C73 C72 117.5(5) . . ?
C73 C74 C75 121.0(6) . . ?
C76 C75 C74 120.1(7) . . ?
C75 C76 C77 120.2(7) . . ?
C78 C77 C76 119.9(7) . . ?
C77 C78 C73 119.8(6) . . ?
C80 C79 S1 113.8(3) . . ?
C81 C80 C85 118.1(5) . . ?
C81 C80 C79 122.2(5) . . ?
C85 C80 C79 119.7(4) . . ?
C82 C81 C80 121.0(5) . . ?
C82 C81 N7 121.5(5) . . ?
C80 C81 N7 117.5(4) . . ?
C83 C82 C81 119.2(6) . . ?
C82 C83 C84 122.7(6) . . ?
C83 C84 C85 118.0(6) . . ?
C84 C85 C80 120.9(6) . . ?
C89 C88 S2 115.2(3) . . ?
C90 C89 C94 118.0(5) . . ?
C90 C89 C88 119.7(5) . . ?
C94 C89 C88 122.3(4) . . ?
C89 C90 C91 119.2(6) . . ?
C89 C90 N8 119.0(5) . . ?
C91 C90 N8 121.8(6) . . ?
C92 C91 C90 120.9(7) . . ?
C93 C92 C91 120.3(7) . . ?
C92 C93 C94 119.6(7) . . ?
C89 C94 C93 122.0(6) . . ?
C98 C97 S3 113.7(3) . . ?
C103 C98 C99 118.4(5) . . ?
C103 C98 C97 120.2(4) . . ?
C99 C98 C97 121.2(4) . . ?
C100 C99 C98 117.4(5) . . ?
C100 C99 N9 123.4(5) . . ?
C98 C99 N9 119.2(5) . . ?
C101 C100 C99 122.5(6) . . ?
C102 C101 C100 119.1(6) . . ?
C101 C102 C103 120.6(6) . . ?
C102 C103 C98 122.0(6) . . ?
C107 C106 S4 115.8(4) . . ?
C112 C107 C108 117.3(6) . . ?
C112 C107 C106 120.8(5) . . ?
C108 C107 C106 121.9(6) . . ?
C109 C108 C107 121.3(7) . . ?
C109 C108 N10 120.9(6) . . ?
C107 C108 N10 117.7(5) . . ?
C110 C109 C108 119.7(8) . . ?
C109 C110 C111 121.9(8) . . ?
C112 C111 C110 118.1(8) . . ?
C107 C112 C111 121.5(7) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.089
####################################################################### 
# 
# 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_a50330a
_database_code_depnum_ccdc_archive 'CCDC 1542242'
_audit_update_record             
;
2017-04-05 deposited with the CCDC.
2017-05-23 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            'C39 H48 N3'
_chemical_formula_weight         558.80

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.323(8)
_cell_length_b                   10.930(8)
_cell_length_c                   16.132(12)
_cell_angle_alpha                79.031(7)
_cell_angle_beta                 82.038(9)
_cell_angle_gamma                82.388(9)
_cell_volume                     1759(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2591
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      25.51

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_F_000             606
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.061
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6045
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS
_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8582
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.295
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             6058
_reflns_number_gt                4019
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1198P)²+0.0872P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.047(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6058
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1995
_refine_ls_wR_factor_gt          0.1760
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.003
_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
N1 N -0.07050(15) 0.17429(15) 0.26493(10) 0.0527(4) Uani 1 1 d . . . . .
N2 N 0.03530(15) 0.35195(13) 0.20547(9) 0.0491(4) Uani 1 1 d . . . . .
N3 N 0.15590(14) 0.15663(13) 0.25651(9) 0.0466(4) Uani 1 1 d . . . . .
C1 C 0.03622(17) 0.22749(16) 0.24348(11) 0.0442(4) Uani 1 1 d . . . . .
C2 C -0.19186(19) 0.23525(19) 0.23842(13) 0.0556(5) Uani 1 1 d . . . . .
C3 C -0.2716(2) 0.3188(2) 0.28610(15) 0.0685(6) Uani 1 1 d . . . . .
C4 C -0.3936(2) 0.3690(3) 0.25979(18) 0.0867(8) Uani 1 1 d . . . . .
H4 H -0.4474 0.4248 0.2899 0.104 Uiso 1 1 calc R U . . .
C5 C -0.4357(2) 0.3380(3) 0.1910(2) 0.0938(9) Uani 1 1 d . . . . .
H5 H -0.5175 0.3728 0.1747 0.113 Uiso 1 1 calc R U . . .
C6 C -0.3588(2) 0.2559(3) 0.14545(17) 0.0824(7) Uani 1 1 d . . . . .
H6 H -0.3894 0.2353 0.0988 0.099 Uiso 1 1 calc R U . . .
C7 C -0.2356(2) 0.2029(2) 0.16793(14) 0.0652(6) Uani 1 1 d . . . . .
C8 C -0.2293(2) 0.3468(2) 0.36626(16) 0.0826(7) Uani 1 1 d . . . . .
H8 H -0.1337 0.3483 0.3561 0.099 Uiso 1 1 calc R U . . .
C9 C -0.2880(4) 0.4745(4) 0.3889(3) 0.1589(18) Uani 1 1 d . . . . .
H9A H -0.2797 0.5382 0.3391 0.238 Uiso 1 1 calc R U . . .
H9B H -0.2417 0.4937 0.4317 0.238 Uiso 1 1 calc R U . . .
H9C H -0.3793 0.4715 0.4102 0.238 Uiso 1 1 calc R U . . .
C10 C -0.2560(3) 0.2417(4) 0.44125(18) 0.1235(12) Uani 1 1 d . . . . .
H10A H -0.3490 0.2356 0.4526 0.185 Uiso 1 1 calc R U . . .
H10B H -0.2245 0.2594 0.4905 0.185 Uiso 1 1 calc R U . . .
H10C H -0.2115 0.1638 0.4279 0.185 Uiso 1 1 calc R U . . .
C11 C -0.1527(3) 0.1059(2) 0.12062(15) 0.0752(7) Uani 1 1 d . . . . .
H11 H -0.0604 0.1196 0.1194 0.090 Uiso 1 1 calc R U . . .
C12 C -0.1786(4) 0.1164(4) 0.0286(2) 0.1290(13) Uani 1 1 d . . . . .
H12A H -0.2691 0.1062 0.0271 0.193 Uiso 1 1 calc R U . . .
H12B H -0.1229 0.0524 0.0035 0.193 Uiso 1 1 calc R U . . .
H12C H -0.1600 0.1974 -0.0026 0.193 Uiso 1 1 calc R U . . .
C13 C -0.1681(4) -0.0253(3) 0.1695(2) 0.1119(10) Uani 1 1 d . . . . .
H13A H -0.1426 -0.0325 0.2254 0.168 Uiso 1 1 calc R U . . .
H13B H -0.1131 -0.0852 0.1401 0.168 Uiso 1 1 calc R U . . .
H13C H -0.2583 -0.0411 0.1739 0.168 Uiso 1 1 calc R U . . .
C14 C 0.14090(18) 0.42489(16) 0.16547(11) 0.0481(5) Uani 1 1 d . . . . .
C15 C 0.20710(19) 0.40716(18) 0.08614(12) 0.0549(5) Uani 1 1 d . . . . .
C16 C 0.3004(2) 0.4879(2) 0.04781(15) 0.0722(7) Uani 1 1 d . . . . .
H16 H 0.3453 0.4781 -0.0050 0.087 Uiso 1 1 calc R U . . .
C17 C 0.3274(3) 0.5816(2) 0.08666(19) 0.0847(8) Uani 1 1 d . . . . .
H17 H 0.3905 0.6342 0.0603 0.102 Uiso 1 1 calc R U . . .
C18 C 0.2614(3) 0.5976(2) 0.16422(18) 0.0775(7) Uani 1 1 d . . . . .
H18 H 0.2799 0.6619 0.1896 0.093 Uiso 1 1 calc R U . . .
C19 C 0.1682(2) 0.52070(18) 0.20540(13) 0.0598(5) Uani 1 1 d . . . . .
C20 C 0.1801(2) 0.3057(2) 0.04096(14) 0.0721(6) Uani 1 1 d . . . . .
H20 H 0.1256 0.2493 0.0816 0.087 Uiso 1 1 calc R U . . .
C21 C 0.1047(6) 0.3576(4) -0.0332(3) 0.192(2) Uani 1 1 d . . . . .
H21A H 0.0171 0.3893 -0.0131 0.289 Uiso 1 1 calc R U . . .
H21B H 0.1006 0.2924 -0.0648 0.289 Uiso 1 1 calc R U . . .
H21C H 0.1480 0.4242 -0.0692 0.289 Uiso 1 1 calc R U . . .
C22 C 0.3048(3) 0.2284(3) 0.0125(2) 0.1138(11) Uani 1 1 d . . . . .
H22A H 0.3580 0.2801 -0.0300 0.171 Uiso 1 1 calc R U . . .
H22B H 0.2830 0.1603 -0.0109 0.171 Uiso 1 1 calc R U . . .
H22C H 0.3527 0.1956 0.0603 0.171 Uiso 1 1 calc R U . . .
C23 C 0.0965(3) 0.5426(2) 0.29054(15) 0.0825(8) Uani 1 1 d . . . . .
H23 H 0.0456 0.4717 0.3139 0.099 Uiso 1 1 calc R U . . .
C24 C 0.1897(4) 0.5508(4) 0.3545(2) 0.1366(14) Uani 1 1 d . . . . .
H24A H 0.2504 0.4760 0.3611 0.205 Uiso 1 1 calc R U . . .
H24B H 0.1397 0.5591 0.4083 0.205 Uiso 1 1 calc R U . . .
H24C H 0.2374 0.6223 0.3343 0.205 Uiso 1 1 calc R U . . .
C25 C -0.0002(5) 0.6615(4) 0.2778(2) 0.1558(17) Uani 1 1 d . . . . .
H25A H 0.0442 0.7285 0.2432 0.234 Uiso 1 1 calc R U . . .
H25B H -0.0336 0.6840 0.3321 0.234 Uiso 1 1 calc R U . . .
H25C H -0.0718 0.6465 0.2503 0.234 Uiso 1 1 calc R U . . .
C26 C 0.25874(18) 0.20433(17) 0.29221(12) 0.0501(5) Uani 1 1 d . . . . .
H26A H 0.2542 0.2943 0.2733 0.060 Uiso 1 1 calc R U . . .
H26B H 0.3439 0.1680 0.2692 0.060 Uiso 1 1 calc R U . . .
C27 C 0.2507(2) 0.17769(18) 0.38797(13) 0.0564(5) Uani 1 1 d . . . . .
C28 C 0.1330(3) 0.1789(2) 0.43967(15) 0.0795(7) Uani 1 1 d . . . . .
H28 H 0.0545 0.1949 0.4154 0.095 Uiso 1 1 calc R U . . .
C29 C 0.1295(4) 0.1565(3) 0.52765(18) 0.1104(10) Uani 1 1 d . . . . .
H29 H 0.0493 0.1570 0.5619 0.132 Uiso 1 1 calc R U . . .
C30 C 0.2453(5) 0.1337(4) 0.5638(2) 0.1266(13) Uani 1 1 d . . . . .
H30 H 0.2436 0.1196 0.6226 0.152 Uiso 1 1 calc R U . . .
C31 C 0.3621(4) 0.1317(4) 0.5134(2) 0.1195(12) Uani 1 1 d . . . . .
H31 H 0.4403 0.1151 0.5380 0.143 Uiso 1 1 calc R U . . .
C32 C 0.3658(3) 0.1542(3) 0.42594(16) 0.0851(8) Uani 1 1 d . . . . .
H32 H 0.4466 0.1534 0.3922 0.102 Uiso 1 1 calc R U . . .
C33 C 0.15033(19) 0.02018(17) 0.28190(14) 0.0571(5) Uani 1 1 d . . . . .
H33A H 0.0823 -0.0045 0.2546 0.068 Uiso 1 1 calc R U . . .
H33B H 0.1267 0.0005 0.3429 0.068 Uiso 1 1 calc R U . . .
C34 C 0.27931(19) -0.05345(17) 0.25825(12) 0.0510(5) Uani 1 1 d . . . . .
C35 C 0.3531(2) -0.1233(2) 0.31893(16) 0.0751(7) Uani 1 1 d . . . . .
H35 H 0.3242 -0.1235 0.3762 0.090 Uiso 1 1 calc R U . . .
C36 C 0.4701(3) -0.1937(3) 0.2959(2) 0.0980(9) Uani 1 1 d . . . . .
H36 H 0.5194 -0.2407 0.3374 0.118 Uiso 1 1 calc R U . . .
C37 C 0.5127(3) -0.1934(3) 0.2111(3) 0.0991(10) Uani 1 1 d . . . . .
H37 H 0.5914 -0.2396 0.1952 0.119 Uiso 1 1 calc R U . . .
C38 C 0.4393(3) -0.1253(3) 0.1506(2) 0.0959(9) Uani 1 1 d . . . . .
H38 H 0.4677 -0.1256 0.0933 0.115 Uiso 1 1 calc R U . . .
C39 C 0.3250(3) -0.0572(2) 0.17384(15) 0.0745(7) Uani 1 1 d . . . . .
H39 H 0.2758 -0.0116 0.1318 0.089 Uiso 1 1 calc R 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
N1 C1 1.288(2) . ?
N1 C2 1.420(3) . ?
N2 C1 1.381(2) . ?
N2 C14 1.442(2) . ?
N3 C1 1.388(2) . ?
N3 C26 1.470(2) . ?
N3 C33 1.476(3) . ?
C2 C7 1.400(3) . ?
C2 C3 1.412(3) . ?
C3 C4 1.395(3) . ?
C3 C8 1.516(4) . ?
C4 C5 1.361(4) . ?
C5 C6 1.369(4) . ?
C6 C7 1.392(3) . ?
C7 C11 1.525(3) . ?
C8 C10 1.524(4) . ?
C8 C9 1.536(4) . ?
C11 C13 1.516(4) . ?
C11 C12 1.524(4) . ?
C14 C15 1.400(3) . ?
C14 C19 1.406(3) . ?
C15 C16 1.393(3) . ?
C15 C20 1.512(3) . ?
C16 C17 1.374(4) . ?
C17 C18 1.370(4) . ?
C18 C19 1.378(3) . ?
C19 C23 1.513(3) . ?
C20 C21 1.497(4) . ?
C20 C22 1.509(4) . ?
C23 C24 1.526(4) . ?
C23 C25 1.529(4) . ?
C26 C27 1.509(3) . ?
C27 C28 1.376(3) . ?
C27 C32 1.383(3) . ?
C28 C29 1.390(4) . ?
C29 C30 1.374(5) . ?
C30 C31 1.358(5) . ?
C31 C32 1.381(4) . ?
C33 C34 1.503(3) . ?
C34 C35 1.374(3) . ?
C34 C39 1.384(3) . ?
C35 C36 1.389(4) . ?
C36 C37 1.376(4) . ?
C37 C38 1.365(4) . ?
C38 C39 1.356(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C2 120.95(16) . . ?
C1 N2 C14 131.26(15) . . ?
C1 N3 C26 121.65(15) . . ?
C1 N3 C33 115.45(15) . . ?
C26 N3 C33 114.03(15) . . ?
N1 C1 N2 121.90(16) . . ?
N1 C1 N3 119.01(16) . . ?
N2 C1 N3 119.06(16) . . ?
C7 C2 C3 120.7(2) . . ?
C7 C2 N1 118.35(19) . . ?
C3 C2 N1 120.7(2) . . ?
C4 C3 C2 117.8(2) . . ?
C4 C3 C8 121.1(2) . . ?
C2 C3 C8 121.0(2) . . ?
C5 C4 C3 121.4(3) . . ?
C4 C5 C6 120.6(2) . . ?
C5 C6 C7 121.0(3) . . ?
C6 C7 C2 118.5(2) . . ?
C6 C7 C11 121.3(2) . . ?
C2 C7 C11 120.17(19) . . ?
C3 C8 C10 111.0(2) . . ?
C3 C8 C9 114.6(3) . . ?
C10 C8 C9 110.7(3) . . ?
C13 C11 C12 110.7(2) . . ?
C13 C11 C7 110.3(2) . . ?
C12 C11 C7 114.6(2) . . ?
C15 C14 C19 121.04(18) . . ?
C15 C14 N2 120.86(17) . . ?
C19 C14 N2 117.92(17) . . ?
C16 C15 C14 117.9(2) . . ?
C16 C15 C20 119.46(19) . . ?
C14 C15 C20 122.64(19) . . ?
C17 C16 C15 121.2(2) . . ?
C18 C17 C16 120.1(2) . . ?
C17 C18 C19 121.5(2) . . ?
C18 C19 C14 118.3(2) . . ?
C18 C19 C23 119.8(2) . . ?
C14 C19 C23 121.89(19) . . ?
C21 C20 C22 109.9(3) . . ?
C21 C20 C15 112.1(2) . . ?
C22 C20 C15 112.0(2) . . ?
C19 C23 C24 112.8(3) . . ?
C19 C23 C25 109.5(2) . . ?
C24 C23 C25 110.6(3) . . ?
N3 C26 C27 115.22(16) . . ?
C28 C27 C32 118.2(2) . . ?
C28 C27 C26 122.64(19) . . ?
C32 C27 C26 119.2(2) . . ?
C27 C28 C29 121.0(3) . . ?
C30 C29 C28 119.7(3) . . ?
C31 C30 C29 119.8(3) . . ?
C30 C31 C32 120.6(3) . . ?
C31 C32 C27 120.7(3) . . ?
N3 C33 C34 112.10(16) . . ?
C35 C34 C39 117.7(2) . . ?
C35 C34 C33 121.7(2) . . ?
C39 C34 C33 120.56(18) . . ?
C34 C35 C36 120.9(2) . . ?
C37 C36 C35 119.5(3) . . ?
C38 C37 C36 120.0(3) . . ?
C39 C38 C37 120.0(3) . . ?
C38 C39 C34 122.0(2) . . ?

_refine_diff_density_max         0.508
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_a60709a
_database_code_depnum_ccdc_archive 'CCDC 1541965'
_audit_update_record             
;
2017-04-04 deposited with the CCDC.
2017-05-23 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            'C71 H82 Dy N7 S2'
_chemical_formula_weight         1260.05

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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.114(3)
_cell_length_b                   26.401(6)
_cell_length_c                   19.568(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.312(3)
_cell_angle_gamma                90
_cell_volume                     6565(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    5016
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      25.67

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_F_000             2620
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    1.247
_shelx_estimated_absorpt_T_min   0.635
_shelx_estimated_absorpt_T_max   0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2680
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15475
_diffrn_reflns_av_unetI/netI     0.0996
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.543
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_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 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5809
_reflns_number_gt                4728
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1320P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5809
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0783
_refine_ls_wR_factor_ref         0.1915
_refine_ls_wR_factor_gt          0.1827
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.000
_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
Dy1 Dy 0.5000 0.58856(2) 0.7500 0.0384(2) Uani 1 2 d S T P . .
S1 S 0.36655(17) 0.53194(9) 0.65039(9) 0.0684(6) Uani 1 1 d . . . . .
N2 N 0.5783(3) 0.66633(19) 0.7376(2) 0.0364(11) Uani 1 1 d . . . . .
N1 N 0.5000 0.7477(3) 0.7500 0.0478(19) Uani 1 2 d S T P . .
N3 N 0.3555(4) 0.5437(2) 0.7804(2) 0.0461(13) Uani 1 1 d . . . . .
N4 N 0.3343(8) 0.3748(4) 0.6716(6) 0.115(3) Uani 1 1 d . . . . .
C1 C 0.5000 0.6959(4) 0.7500 0.039(2) Uani 1 2 d S T P . .
C2 C 0.4058(5) 0.7790(3) 0.7491(4) 0.0568(19) Uani 1 1 d . . . . .
H2A H 0.4198 0.7998 0.7912 0.068 Uiso 1 1 calc R U . . .
H2B H 0.3473 0.7568 0.7504 0.068 Uiso 1 1 calc R U . . .
C3 C 0.3748(5) 0.8127(3) 0.6851(5) 0.059(2) Uani 1 1 d . . . . .
C4 C 0.3484(6) 0.7939(4) 0.6178(5) 0.071(2) Uani 1 1 d . . . . .
H4 H 0.3525 0.7591 0.6114 0.085 Uiso 1 1 calc R U . . .
C5 C 0.3159(6) 0.8244(5) 0.5590(5) 0.084(3) Uani 1 1 d . . . . .
H5 H 0.3005 0.8104 0.5140 0.101 Uiso 1 1 calc R U . . .
C6 C 0.3065(7) 0.8754(5) 0.5678(6) 0.088(3) Uani 1 1 d . . . . .
H6 H 0.2823 0.8961 0.5287 0.106 Uiso 1 1 calc R U . . .
C7 C 0.3323(10) 0.8956(4) 0.6327(7) 0.096(3) Uani 1 1 d . . . . .
H7 H 0.3282 0.9305 0.6383 0.115 Uiso 1 1 calc R U . . .
C8 C 0.3653(8) 0.8644(4) 0.6921(5) 0.079(3) Uani 1 1 d . . . . .
H8 H 0.3809 0.8788 0.7368 0.095 Uiso 1 1 calc R U . . .
C9 C 0.6565(4) 0.6792(2) 0.7007(3) 0.0372(14) Uani 1 1 d . . . . .
C10 C 0.7641(4) 0.6795(3) 0.7389(4) 0.0484(16) Uani 1 1 d . . . . .
C11 C 0.8400(4) 0.6859(3) 0.7013(4) 0.063(2) Uani 1 1 d . . . . .
H11 H 0.9106 0.6857 0.7256 0.075 Uiso 1 1 calc R U . . .
C12 C 0.8145(5) 0.6924(4) 0.6297(5) 0.072(2) Uani 1 1 d . . . . .
H12 H 0.8672 0.6972 0.6061 0.086 Uiso 1 1 calc R U . . .
C13 C 0.7102(5) 0.6918(3) 0.5928(4) 0.061(2) Uani 1 1 d . . . . .
H13 H 0.6930 0.6956 0.5440 0.073 Uiso 1 1 calc R U . . .
C14 C 0.6311(4) 0.6858(3) 0.6273(3) 0.0462(16) Uani 1 1 d . . . . .
C15 C 0.7972(5) 0.6730(4) 0.8179(4) 0.065(2) Uani 1 1 d . . . . .
H15 H 0.7339 0.6720 0.8359 0.077 Uiso 1 1 calc R U . . .
C16 C 0.8585(8) 0.6240(4) 0.8387(5) 0.100(3) Uani 1 1 d . . . . .
H16A H 0.8185 0.5961 0.8145 0.149 Uiso 1 1 calc R U . . .
H16B H 0.8712 0.6191 0.8887 0.149 Uiso 1 1 calc R U . . .
H16C H 0.9245 0.6260 0.8259 0.149 Uiso 1 1 calc R U . . .
C17 C 0.8657(6) 0.7181(4) 0.8526(5) 0.093(3) Uani 1 1 d . . . . .
H17A H 0.9328 0.7165 0.8414 0.140 Uiso 1 1 calc R U . . .
H17B H 0.8755 0.7165 0.9028 0.140 Uiso 1 1 calc R U . . .
H17C H 0.8312 0.7493 0.8351 0.140 Uiso 1 1 calc R U . . .
C18 C 0.5182(4) 0.6823(3) 0.5837(3) 0.0518(17) Uani 1 1 d . . . . .
H18 H 0.4726 0.6900 0.6152 0.062 Uiso 1 1 calc R U . . .
C19 C 0.4919(7) 0.7204(4) 0.5228(4) 0.082(3) Uani 1 1 d . . . . .
H19A H 0.5271 0.7107 0.4873 0.124 Uiso 1 1 calc R U . . .
H19B H 0.5148 0.7535 0.5402 0.124 Uiso 1 1 calc R U . . .
H19C H 0.4172 0.7207 0.5029 0.124 Uiso 1 1 calc R U . . .
C20 C 0.4924(6) 0.6293(4) 0.5563(5) 0.077(3) Uani 1 1 d . . . . .
H20A H 0.5304 0.6219 0.5214 0.116 Uiso 1 1 calc R U . . .
H20B H 0.4182 0.6267 0.5354 0.116 Uiso 1 1 calc R U . . .
H20C H 0.5121 0.6056 0.5945 0.116 Uiso 1 1 calc R U . . .
C21 C 0.3289(5) 0.5148(3) 0.7271(3) 0.0530(17) Uani 1 1 d . . . . .
C22 C 0.2708(10) 0.4657(4) 0.7291(5) 0.098(4) Uani 1 1 d . . . . .
H22A H 0.2239 0.4707 0.7599 0.118 Uiso 1 1 calc R U . . .
H22B H 0.3222 0.4405 0.7513 0.118 Uiso 1 1 calc R U . . .
C23 C 0.2065(7) 0.4434(4) 0.6607(4) 0.069(2) Uani 1 1 d . . . . .
C24 C 0.2366(9) 0.3979(4) 0.6359(5) 0.081(3) Uani 1 1 d . . . . .
C25 C 0.1692(12) 0.3752(5) 0.5787(6) 0.114(5) Uani 1 1 d . . . . .
H25 H 0.1882 0.3445 0.5621 0.136 Uiso 1 1 calc R U . . .
C26 C 0.0772(15) 0.3963(9) 0.5467(8) 0.158(9) Uani 1 1 d . . . . .
H26 H 0.0318 0.3796 0.5095 0.190 Uiso 1 1 calc R U . . .
C27 C 0.0496(11) 0.4427(9) 0.5686(10) 0.155(7) Uani 1 1 d . . . . .
H27 H -0.0124 0.4584 0.5446 0.186 Uiso 1 1 calc R U . . .
C28 C 0.1137(9) 0.4652(6) 0.6254(7) 0.119(4) Uani 1 1 d . . . . .
H28 H 0.0942 0.4962 0.6409 0.143 Uiso 1 1 calc R U . . .
C29 C 0.4228(14) 0.3907(7) 0.6462(14) 0.219(12) Uani 1 1 d . . . . .
H29A H 0.4848 0.3733 0.6718 0.329 Uiso 1 1 calc R U . . .
H29B H 0.4325 0.4266 0.6529 0.329 Uiso 1 1 calc R U . . .
H29C H 0.4103 0.3829 0.5969 0.329 Uiso 1 1 calc R U . . .
C30 C 0.3359(15) 0.3219(7) 0.6805(14) 0.227(12) Uani 1 1 d . . . . .
H30A H 0.3840 0.3072 0.6564 0.340 Uiso 1 1 calc R U . . .
H30B H 0.2666 0.3086 0.6615 0.340 Uiso 1 1 calc R U . . .
H30C H 0.3581 0.3140 0.7299 0.340 Uiso 1 1 calc R U . . .
C31 C 0.3231(5) 0.5334(3) 0.8442(3) 0.0460(15) Uani 1 1 d . . . . .
C32 C 0.2355(6) 0.5567(3) 0.8552(4) 0.064(2) Uani 1 1 d . . . . .
H32 H 0.1958 0.5777 0.8205 0.077 Uiso 1 1 calc R U . . .
C33 C 0.2053(7) 0.5496(4) 0.9168(4) 0.075(3) Uani 1 1 d . . . . .
H33 H 0.1447 0.5652 0.9230 0.090 Uiso 1 1 calc R U . . .
C34 C 0.2627(6) 0.5200(3) 0.9686(4) 0.066(2) Uani 1 1 d . . . . .
H34 H 0.2421 0.5155 1.0104 0.079 Uiso 1 1 calc R U . . .
C35 C 0.3510(6) 0.4967(3) 0.9591(3) 0.0590(19) Uani 1 1 d . . . . .
H35 H 0.3907 0.4766 0.9949 0.071 Uiso 1 1 calc R U . . .
C36 C 0.3824(5) 0.5027(3) 0.8972(4) 0.0564(19) Uani 1 1 d . . . . .
H36 H 0.4424 0.4864 0.8910 0.068 Uiso 1 1 calc R 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
Dy1 N2 2.335(5) . ?
Dy1 N2 2.335(5) 2_656 ?
Dy1 N3 2.430(5) . ?
Dy1 N3 2.430(5) 2_656 ?
Dy1 S1 2.7221(19) 2_656 ?
Dy1 S1 2.7221(19) . ?
Dy1 C1 2.835(10) . ?
Dy1 C21 2.921(7) . ?
Dy1 C21 2.921(7) 2_656 ?
S1 C21 1.752(6) . ?
N2 C1 1.359(7) . ?
N2 C9 1.433(7) . ?
N1 C1 1.365(12) . ?
N1 C2 1.482(8) 2_656 ?
N1 C2 1.482(7) . ?
N3 C21 1.270(8) . ?
N3 C31 1.441(7) . ?
N4 C30 1.406(18) . ?
N4 C29 1.433(16) . ?
N4 C24 1.434(15) . ?
C1 N2 1.359(7) 2_656 ?
C2 C3 1.508(11) . ?
C3 C4 1.370(12) . ?
C3 C8 1.380(12) . ?
C4 C5 1.384(13) . ?
C5 C6 1.365(15) . ?
C6 C7 1.342(16) . ?
C7 C8 1.403(14) . ?
C9 C14 1.403(9) . ?
C9 C10 1.424(7) . ?
C10 C11 1.387(9) . ?
C10 C15 1.509(10) . ?
C11 C12 1.369(11) . ?
C12 C13 1.380(10) . ?
C13 C14 1.380(8) . ?
C14 C18 1.517(8) . ?
C15 C16 1.525(14) . ?
C15 C17 1.543(12) . ?
C18 C20 1.507(12) . ?
C18 C19 1.532(10) . ?
C21 C22 1.509(12) . ?
C22 C23 1.513(12) . ?
C23 C28 1.369(16) . ?
C23 C24 1.389(14) . ?
C24 C25 1.380(15) . ?
C25 C26 1.34(2) . ?
C26 C27 1.38(3) . ?
C27 C28 1.35(2) . ?
C31 C32 1.368(10) . ?
C31 C36 1.392(10) . ?
C32 C33 1.372(10) . ?
C33 C34 1.350(12) . ?
C34 C35 1.363(11) . ?
C35 C36 1.381(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Dy1 N2 56.9(2) . 2_656 ?
N2 Dy1 N3 147.51(17) . . ?
N2 Dy1 N3 90.78(17) 2_656 . ?
N2 Dy1 N3 90.78(17) . 2_656 ?
N2 Dy1 N3 147.51(18) 2_656 2_656 ?
N3 Dy1 N3 121.7(3) . 2_656 ?
N2 Dy1 S1 109.64(12) . 2_656 ?
N2 Dy1 S1 129.03(12) 2_656 2_656 ?
N3 Dy1 S1 87.66(14) . 2_656 ?
N3 Dy1 S1 60.37(12) 2_656 2_656 ?
N2 Dy1 S1 129.03(12) . . ?
N2 Dy1 S1 109.64(12) 2_656 . ?
N3 Dy1 S1 60.37(12) . . ?
N3 Dy1 S1 87.66(14) 2_656 . ?
S1 Dy1 S1 113.38(11) 2_656 . ?
N2 Dy1 C1 28.43(10) . . ?
N2 Dy1 C1 28.43(10) 2_656 . ?
N3 Dy1 C1 119.16(14) . . ?
N3 Dy1 C1 119.17(14) 2_656 . ?
S1 Dy1 C1 123.31(6) 2_656 . ?
S1 Dy1 C1 123.31(6) . . ?
N2 Dy1 C21 155.67(19) . . ?
N2 Dy1 C21 105.17(18) 2_656 . ?
N3 Dy1 C21 25.41(17) . . ?
N3 Dy1 C21 104.7(2) 2_656 . ?
S1 Dy1 C21 94.42(16) 2_656 . ?
S1 Dy1 C21 35.95(13) . . ?
C1 Dy1 C21 131.82(16) . . ?
N2 Dy1 C21 105.17(18) . 2_656 ?
N2 Dy1 C21 155.67(19) 2_656 2_656 ?
N3 Dy1 C21 104.7(2) . 2_656 ?
N3 Dy1 C21 25.41(17) 2_656 2_656 ?
S1 Dy1 C21 35.95(13) 2_656 2_656 ?
S1 Dy1 C21 94.42(16) . 2_656 ?
C1 Dy1 C21 131.82(16) . 2_656 ?
C21 Dy1 C21 96.4(3) . 2_656 ?
C21 S1 Dy1 78.2(2) . . ?
C1 N2 C9 128.3(6) . . ?
C1 N2 Dy1 96.7(4) . . ?
C9 N2 Dy1 130.5(4) . . ?
C1 N1 C2 123.9(4) . 2_656 ?
C1 N1 C2 123.9(4) . . ?
C2 N1 C2 112.2(8) 2_656 . ?
C21 N3 C31 121.2(6) . . ?
C21 N3 Dy1 99.5(4) . . ?
C31 N3 Dy1 136.0(4) . . ?
C30 N4 C29 110.2(14) . . ?
C30 N4 C24 117.8(12) . . ?
C29 N4 C24 114.1(12) . . ?
N2 C1 N2 109.8(8) 2_656 . ?
N2 C1 N1 125.1(4) 2_656 . ?
N2 C1 N1 125.1(4) . . ?
N2 C1 Dy1 54.9(4) 2_656 . ?
N2 C1 Dy1 54.9(4) . . ?
N1 C1 Dy1 180.0 . . ?
N1 C2 C3 113.1(5) . . ?
C4 C3 C8 116.5(8) . . ?
C4 C3 C2 122.4(8) . . ?
C8 C3 C2 121.0(8) . . ?
C3 C4 C5 122.7(9) . . ?
C6 C5 C4 119.2(10) . . ?
C7 C6 C5 120.1(10) . . ?
C6 C7 C8 120.2(11) . . ?
C3 C8 C7 121.1(10) . . ?
C14 C9 C10 119.3(5) . . ?
C14 C9 N2 121.8(5) . . ?
C10 C9 N2 118.4(5) . . ?
C11 C10 C9 118.1(6) . . ?
C11 C10 C15 119.6(5) . . ?
C9 C10 C15 122.3(5) . . ?
C12 C11 C10 122.2(6) . . ?
C11 C12 C13 119.6(6) . . ?
C14 C13 C12 120.9(7) . . ?
C13 C14 C9 119.9(6) . . ?
C13 C14 C18 118.6(6) . . ?
C9 C14 C18 121.3(5) . . ?
C10 C15 C16 111.6(7) . . ?
C10 C15 C17 110.7(8) . . ?
C16 C15 C17 109.0(7) . . ?
C20 C18 C14 111.0(6) . . ?
C20 C18 C19 110.1(7) . . ?
C14 C18 C19 113.5(6) . . ?
N3 C21 C22 122.2(6) . . ?
N3 C21 S1 118.0(5) . . ?
C22 C21 S1 119.7(5) . . ?
N3 C21 Dy1 55.1(3) . . ?
C22 C21 Dy1 160.5(7) . . ?
S1 C21 Dy1 65.8(2) . . ?
C21 C22 C23 119.0(7) . . ?
C28 C23 C24 118.8(10) . . ?
C28 C23 C22 120.9(11) . . ?
C24 C23 C22 120.1(10) . . ?
C25 C24 C23 118.6(12) . . ?
C25 C24 N4 121.8(12) . . ?
C23 C24 N4 119.6(9) . . ?
C26 C25 C24 121.5(14) . . ?
C25 C26 C27 120.1(14) . . ?
C28 C27 C26 119.2(17) . . ?
C27 C28 C23 121.6(16) . . ?
C32 C31 C36 118.8(6) . . ?
C32 C31 N3 119.4(6) . . ?
C36 C31 N3 121.7(6) . . ?
C31 C32 C33 120.9(7) . . ?
C34 C33 C32 120.7(7) . . ?
C33 C34 C35 119.5(6) . . ?
C34 C35 C36 121.0(7) . . ?
C35 C36 C31 119.1(7) . . ?

_refine_diff_density_max         2.682
_refine_diff_density_min         -5.264
_refine_diff_density_rms         0.165

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

data_mo_70220ba
_database_code_depnum_ccdc_archive 'CCDC 1541970'
_audit_update_record             
;
2017-04-04 deposited with the CCDC.
2017-05-23 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            'C59 H72 Lu N5 O4'
_chemical_formula_weight         1090.18

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'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 1.000 492 81 ' '
2 0.176 0.980 0.734 15 1 ' '
3 0.824 0.019 0.265 15 1 ' '
_platon_squeeze_details          
;
;


_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   13.0131(13)
_cell_length_b                   16.0451(16)
_cell_length_c                   16.917(3)
_cell_angle_alpha                103.838(2)
_cell_angle_beta                 104.826(2)
_cell_angle_gamma                112.459(2)
_cell_volume                     2922.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8424
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      26.49

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_F_000             1128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.430
_exptl_absorpt_coefficient_mu    1.735
_shelx_estimated_absorpt_T_min   0.477
_shelx_estimated_absorpt_T_max   0.522
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.4760
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17493
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.483
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             10167
_reflns_number_gt                8769
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0748P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10167
_refine_ls_number_parameters     634
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1097
_refine_ls_wR_factor_gt          0.1056
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.009
_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
Lu1 Lu 0.53224(2) 0.94969(2) 0.58439(2) 0.02381(8) Uani 1 1 d . . . . .
O1 O 0.3824(3) 0.8015(2) 0.4824(2) 0.0385(8) Uani 1 1 d . . . . .
O2 O 0.3887(3) 0.8996(2) 0.4111(2) 0.0340(8) Uani 1 1 d . . . . .
O3 O 0.3852(3) 0.9881(2) 0.5880(2) 0.0350(8) Uani 1 1 d . . . . .
O4 O 0.6372(3) 0.9333(2) 0.5013(2) 0.0325(7) Uani 1 1 d . . . . .
N1 N 0.6837(3) 1.0002(3) 0.7201(2) 0.0281(8) Uani 1 1 d . . . . .
N2 N 0.5246(3) 0.8561(3) 0.6679(2) 0.0270(8) Uani 1 1 d . . . . .
N3 N 0.6873(4) 0.8975(3) 0.8032(3) 0.0380(10) Uani 1 1 d . . . . .
N4 N 0.2423(6) 0.5453(4) 0.2288(4) 0.0686(16) Uani 1 1 d . . . . .
N5 N 0.6498(5) 0.7435(4) 0.2811(3) 0.0571(13) Uani 1 1 d . . . . .
C1 C 0.6326(4) 0.9171(3) 0.7328(3) 0.0263(9) Uani 1 1 d . . . . .
C2 C 0.7720(4) 1.0950(3) 0.7867(3) 0.0315(10) Uani 1 1 d . . . . .
C3 C 0.8807(5) 1.1436(4) 0.7789(3) 0.0404(12) Uani 1 1 d . . . . .
C4 C 0.9633(6) 1.2373(4) 0.8402(4) 0.0588(17) Uani 1 1 d . . . . .
H4 H 1.0366 1.2702 0.8357 0.071 Uiso 1 1 calc R U . . .
C5 C 0.9377(7) 1.2818(5) 0.9073(5) 0.070(2) Uani 1 1 d . . . . .
H5 H 0.9934 1.3445 0.9477 0.084 Uiso 1 1 calc R U . . .
C6 C 0.8304(7) 1.2336(4) 0.9145(4) 0.0560(17) Uani 1 1 d . . . . .
H6 H 0.8139 1.2643 0.9600 0.067 Uiso 1 1 calc R U . . .
C7 C 0.7454(5) 1.1397(4) 0.8553(3) 0.0407(13) Uani 1 1 d . . . . .
C8 C 0.9157(5) 1.0986(4) 0.7069(4) 0.0439(13) Uani 1 1 d . . . . .
H8 H 0.8531 1.0309 0.6728 0.053 Uiso 1 1 calc R U . . .
C9 C 1.0372(5) 1.0996(5) 0.7460(5) 0.070(2) Uani 1 1 d . . . . .
H9A H 1.0973 1.1645 0.7857 0.104 Uiso 1 1 calc R U . . .
H9B H 1.0612 1.0784 0.6992 0.104 Uiso 1 1 calc R U . . .
H9C H 1.0286 1.0566 0.7776 0.104 Uiso 1 1 calc R U . . .
C10 C 0.9250(6) 1.1542(5) 0.6438(5) 0.0612(17) Uani 1 1 d . . . . .
H10A H 0.8457 1.1400 0.6077 0.092 Uiso 1 1 calc R U . . .
H10B H 0.9630 1.1342 0.6068 0.092 Uiso 1 1 calc R U . . .
H10C H 0.9722 1.2229 0.6777 0.092 Uiso 1 1 calc R U . . .
C11 C 0.6261(6) 1.0914(5) 0.8643(4) 0.0508(15) Uani 1 1 d . . . . .
H11 H 0.5939 1.0209 0.8365 0.061 Uiso 1 1 calc R U . . .
C12 C 0.6338(7) 1.1140(6) 0.9596(4) 0.072(2) Uani 1 1 d . . . . .
H12A H 0.6695 1.1832 0.9899 0.107 Uiso 1 1 calc R U . . .
H12B H 0.6825 1.0899 0.9893 0.107 Uiso 1 1 calc R U . . .
H12C H 0.5543 1.0832 0.9594 0.107 Uiso 1 1 calc R U . . .
C13 C 0.5357(7) 1.1184(7) 0.8135(5) 0.079(2) Uani 1 1 d . . . . .
H13A H 0.5640 1.1871 0.8398 0.119 Uiso 1 1 calc R U . . .
H13B H 0.4586 1.0835 0.8157 0.119 Uiso 1 1 calc R U . . .
H13C H 0.5281 1.1014 0.7531 0.119 Uiso 1 1 calc R U . . .
C14 C 0.4456(4) 0.7562(3) 0.6493(3) 0.0286(10) Uani 1 1 d . . . . .
C15 C 0.3419(5) 0.7356(4) 0.6661(4) 0.0402(12) Uani 1 1 d . . . . .
C16 C 0.2637(6) 0.6381(5) 0.6471(4) 0.0583(16) Uani 1 1 d . . . . .
H16 H 0.1937 0.6231 0.6583 0.070 Uiso 1 1 calc R U . . .
C17 C 0.2869(7) 0.5642(5) 0.6126(5) 0.0652(18) Uani 1 1 d . . . . .
H17 H 0.2352 0.5002 0.6026 0.078 Uiso 1 1 calc R U . . .
C18 C 0.3885(6) 0.5860(4) 0.5929(4) 0.0571(16) Uani 1 1 d . . . . .
H18 H 0.4031 0.5357 0.5678 0.069 Uiso 1 1 calc R U . . .
C19 C 0.4698(5) 0.6815(4) 0.6097(4) 0.0412(12) Uani 1 1 d . . . . .
C20 C 0.3124(5) 0.8150(4) 0.7057(4) 0.0515(14) Uani 1 1 d . . . . .
H20 H 0.3784 0.8771 0.7148 0.062 Uiso 1 1 calc R U . . .
C21 C 0.3088(10) 0.8204(7) 0.7965(6) 0.101(3) Uani 1 1 d . . . . .
H21A H 0.2942 0.8734 0.8207 0.151 Uiso 1 1 calc R U . . .
H21B H 0.3845 0.8307 0.8352 0.151 Uiso 1 1 calc R U . . .
H21C H 0.2452 0.7605 0.7906 0.151 Uiso 1 1 calc R U . . .
C22 C 0.1987(7) 0.8060(6) 0.6448(6) 0.081(2) Uani 1 1 d . . . . .
H22A H 0.2137 0.8265 0.5982 0.122 Uiso 1 1 calc R U . . .
H22B H 0.1730 0.8463 0.6773 0.122 Uiso 1 1 calc R U . . .
H22C H 0.1369 0.7394 0.6200 0.122 Uiso 1 1 calc R U . . .
C23 C 0.5751(6) 0.6991(4) 0.5832(5) 0.0545(15) Uani 1 1 d . . . . .
H23 H 0.6294 0.7695 0.6102 0.065 Uiso 1 1 calc R U . . .
C24 C 0.6485(8) 0.6498(6) 0.6148(6) 0.076(2) Uani 1 1 d . . . . .
H24A H 0.6833 0.6757 0.6782 0.114 Uiso 1 1 calc R U . . .
H24B H 0.7115 0.6619 0.5926 0.114 Uiso 1 1 calc R U . . .
H24C H 0.5967 0.5809 0.5934 0.114 Uiso 1 1 calc R U . . .
C25 C 0.5359(8) 0.6705(6) 0.4836(5) 0.080(2) Uani 1 1 d . . . . .
H25A H 0.4909 0.6008 0.4551 0.120 Uiso 1 1 calc R U . . .
H25B H 0.6059 0.6938 0.4694 0.120 Uiso 1 1 calc R U . . .
H25C H 0.4862 0.6987 0.4637 0.120 Uiso 1 1 calc R U . . .
C26 C 0.6249(6) 0.8073(5) 0.8172(4) 0.0570(16) Uani 1 1 d . . . . .
H26A H 0.6481 0.7602 0.7909 0.068 Uiso 1 1 calc R U . . .
H26B H 0.5388 0.7806 0.7861 0.068 Uiso 1 1 calc R U . . .
C27 C 0.6503(6) 0.8194(5) 0.9131(4) 0.0483(14) Uani 1 1 d . . . . .
C28 C 0.6595(8) 0.8979(7) 0.9723(5) 0.092(3) Uani 1 1 d . . . . .
H28 H 0.6511 0.9462 0.9544 0.111 Uiso 1 1 calc R U . . .
C29 C 0.6814(10) 0.9072(9) 1.0598(6) 0.109(3) Uani 1 1 d . . . . .
H29 H 0.6893 0.9619 1.1007 0.130 Uiso 1 1 calc R U . . .
C30 C 0.6916(9) 0.8318(10) 1.0851(6) 0.105(4) Uani 1 1 d . . . . .
H30 H 0.7020 0.8357 1.1426 0.126 Uiso 1 1 calc R U . . .
C31 C 0.6864(9) 0.7527(9) 1.0262(7) 0.105(3) Uani 1 1 d . . . . .
H31 H 0.6957 0.7043 1.0436 0.126 Uiso 1 1 calc R U . . .
C32 C 0.6664(9) 0.7476(9) 0.9387(6) 0.104(3) Uani 1 1 d . . . . .
H32 H 0.6639 0.6957 0.8978 0.124 Uiso 1 1 calc R U . . .
C33 C 0.8170(5) 0.9516(4) 0.8541(4) 0.0494(15) Uani 1 1 d . . . . .
H33A H 0.8310 0.9816 0.9155 0.059 Uiso 1 1 calc R U . . .
H33B H 0.8511 1.0037 0.8339 0.059 Uiso 1 1 calc R U . . .
C34 C 0.8836(5) 0.8934(4) 0.8490(4) 0.0485(14) Uani 1 1 d . . . . .
C35 C 0.9040(7) 0.8612(5) 0.7748(5) 0.0682(19) Uani 1 1 d . . . . .
H35 H 0.8738 0.8744 0.7259 0.082 Uiso 1 1 calc R U . . .
C36 C 0.9681(7) 0.8097(6) 0.7704(7) 0.094(3) Uani 1 1 d . . . . .
H36 H 0.9765 0.7849 0.7182 0.112 Uiso 1 1 calc R U . . .
C37 C 1.0194(7) 0.7961(6) 0.8450(7) 0.081(3) Uani 1 1 d . . . . .
H37 H 1.0675 0.7657 0.8448 0.098 Uiso 1 1 calc R U . . .
C38 C 0.9995(7) 0.8269(6) 0.9180(7) 0.086(3) Uani 1 1 d . . . . .
H38 H 1.0310 0.8144 0.9670 0.103 Uiso 1 1 calc R U . . .
C39 C 0.9337(6) 0.8766(5) 0.9220(4) 0.0596(17) Uani 1 1 d . . . . .
H39 H 0.9231 0.8987 0.9738 0.072 Uiso 1 1 calc R U . . .
C40 C 0.3497(4) 0.8142(3) 0.4126(3) 0.0318(10) Uani 1 1 d . . . . .
C41 C 0.2634(5) 0.7283(3) 0.3273(3) 0.0364(11) Uani 1 1 d . . . . .
H41A H 0.2068 0.7451 0.2944 0.044 Uiso 1 1 calc R U . . .
H41B H 0.3089 0.7170 0.2924 0.044 Uiso 1 1 calc R U . . .
C42 C 0.1934(5) 0.6351(4) 0.3372(3) 0.0420(13) Uani 1 1 d . . . . .
C43 C 0.1879(6) 0.5475(4) 0.2911(4) 0.0528(15) Uani 1 1 d . . . . .
C44 C 0.1324(7) 0.4653(5) 0.3086(6) 0.079(2) Uani 1 1 d . . . . .
H44 H 0.1316 0.4078 0.2795 0.094 Uiso 1 1 calc R U . . .
C45 C 0.0793(8) 0.4679(6) 0.3676(7) 0.100(3) Uani 1 1 d . . . . .
H45 H 0.0448 0.4127 0.3801 0.120 Uiso 1 1 calc R U . . .
C46 C 0.0754(7) 0.5533(6) 0.4106(5) 0.086(3) Uani 1 1 d . . . . .
H46 H 0.0347 0.5546 0.4484 0.103 Uiso 1 1 calc R U . . .
C47 C 0.1347(6) 0.6340(5) 0.3937(4) 0.0600(17) Uani 1 1 d . . . . .
H47 H 0.1350 0.6913 0.4224 0.072 Uiso 1 1 calc R U . . .
C48 C 0.1759(9) 0.5506(7) 0.1471(5) 0.108(3) Uani 1 1 d . . . . .
H48A H 0.1057 0.4887 0.1113 0.162 Uiso 1 1 calc R U . . .
H48B H 0.2269 0.5666 0.1151 0.162 Uiso 1 1 calc R U . . .
H48C H 0.1516 0.5998 0.1616 0.162 Uiso 1 1 calc R U . . .
C49 C 0.2824(10) 0.4708(6) 0.2124(8) 0.118(4) Uani 1 1 d . . . . .
H49A H 0.3531 0.4890 0.2622 0.177 Uiso 1 1 calc R U . . .
H49B H 0.3008 0.4656 0.1606 0.177 Uiso 1 1 calc R U . . .
H49C H 0.2193 0.4091 0.2037 0.177 Uiso 1 1 calc R U . . .
C50 C 0.6571(4) 0.9608(3) 0.4416(3) 0.0312(10) Uani 1 1 d . . . . .
C51 C 0.7436(5) 0.9411(4) 0.4037(4) 0.0404(12) Uani 1 1 d . . . . .
H51A H 0.8154 1.0027 0.4229 0.049 Uiso 1 1 calc R U . . .
H51B H 0.7059 0.9175 0.3399 0.049 Uiso 1 1 calc R U . . .
C52 C 0.7831(5) 0.8689(4) 0.4272(4) 0.0416(12) Uani 1 1 d . . . . .
C53 C 0.7417(5) 0.7764(4) 0.3671(4) 0.0449(13) Uani 1 1 d . . . . .
C54 C 0.7882(6) 0.7159(5) 0.3900(5) 0.0591(17) Uani 1 1 d . . . . .
H54 H 0.7599 0.6534 0.3498 0.071 Uiso 1 1 calc R U . . .
C55 C 0.8763(7) 0.7495(6) 0.4727(6) 0.073(2) Uani 1 1 d . . . . .
H55 H 0.9096 0.7106 0.4874 0.087 Uiso 1 1 calc R U . . .
C56 C 0.9151(6) 0.8407(6) 0.5335(5) 0.0656(18) Uani 1 1 d . . . . .
H56 H 0.9710 0.8622 0.5904 0.079 Uiso 1 1 calc R U . . .
C57 C 0.8695(6) 0.8999(5) 0.5086(4) 0.0527(15) Uani 1 1 d . . . . .
H57 H 0.8988 0.9626 0.5486 0.063 Uiso 1 1 calc R U . . .
C58 C 0.6420(8) 0.6632(6) 0.2132(5) 0.086(2) Uani 1 1 d . . . . .
H58A H 0.7172 0.6830 0.2055 0.130 Uiso 1 1 calc R U . . .
H58B H 0.5785 0.6453 0.1585 0.130 Uiso 1 1 calc R U . . .
H58C H 0.6253 0.6084 0.2307 0.130 Uiso 1 1 calc R U . . .
C59 C 0.5325(7) 0.7220(6) 0.2853(5) 0.077(2) Uani 1 1 d . . . . .
H59A H 0.4910 0.6552 0.2786 0.115 Uiso 1 1 calc R U . . .
H59B H 0.4860 0.7330 0.2387 0.115 Uiso 1 1 calc R U . . .
H59C H 0.5433 0.7636 0.3413 0.115 Uiso 1 1 calc R 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
Lu1 O2 2.209(3) 2_676 ?
Lu1 O3 2.234(3) . ?
Lu1 O4 2.234(3) . ?
Lu1 O1 2.281(3) . ?
Lu1 N2 2.288(4) . ?
Lu1 N1 2.320(4) . ?
Lu1 O2 2.766(3) . ?
Lu1 C1 2.784(4) . ?
Lu1 C40 2.883(5) . ?
Lu1 Lu1 3.6712(5) 2_676 ?
O1 C40 1.241(6) . ?
O2 C40 1.277(6) . ?
O2 Lu1 2.209(3) 2_676 ?
O3 C50 1.275(5) 2_676 ?
O4 C50 1.241(6) . ?
N1 C1 1.341(6) . ?
N1 C2 1.444(6) . ?
N2 C1 1.336(6) . ?
N2 C14 1.435(6) . ?
N3 C1 1.395(6) . ?
N3 C33 1.457(7) . ?
N3 C26 1.474(7) . ?
N4 C43 1.413(9) . ?
N4 C48 1.471(11) . ?
N4 C49 1.474(9) . ?
N5 C53 1.444(8) . ?
N5 C59 1.455(9) . ?
N5 C58 1.457(8) . ?
C2 C3 1.389(7) . ?
C2 C7 1.407(7) . ?
C3 C4 1.393(8) . ?
C3 C8 1.526(8) . ?
C4 C5 1.378(10) . ?
C5 C6 1.367(11) . ?
C6 C7 1.391(8) . ?
C7 C11 1.514(9) . ?
C8 C9 1.541(8) . ?
C8 C10 1.546(8) . ?
C11 C12 1.533(8) . ?
C11 C13 1.536(9) . ?
C14 C15 1.383(7) . ?
C14 C19 1.413(7) . ?
C15 C16 1.402(8) . ?
C15 C20 1.521(8) . ?
C16 C17 1.368(9) . ?
C17 C18 1.381(9) . ?
C18 C19 1.395(8) . ?
C19 C23 1.496(8) . ?
C20 C22 1.502(9) . ?
C20 C21 1.531(10) . ?
C23 C24 1.530(9) . ?
C23 C25 1.523(10) . ?
C26 C27 1.519(8) . ?
C27 C28 1.349(10) . ?
C27 C32 1.392(11) . ?
C28 C29 1.393(11) . ?
C29 C30 1.418(14) . ?
C30 C31 1.380(14) . ?
C31 C32 1.413(11) . ?
C33 C34 1.500(8) . ?
C34 C35 1.372(9) . ?
C34 C39 1.380(8) . ?
C35 C36 1.383(10) . ?
C36 C37 1.377(13) . ?
C37 C38 1.344(12) . ?
C38 C39 1.377(10) . ?
C40 C41 1.510(7) . ?
C41 C42 1.499(7) . ?
C42 C47 1.368(9) . ?
C42 C43 1.400(8) . ?
C43 C44 1.384(9) . ?
C44 C45 1.352(12) . ?
C45 C46 1.417(12) . ?
C46 C47 1.371(9) . ?
C50 O3 1.275(5) 2_676 ?
C50 C51 1.524(7) . ?
C51 C52 1.528(7) . ?
C52 C57 1.364(8) . ?
C52 C53 1.384(8) . ?
C53 C54 1.404(8) . ?
C54 C55 1.380(10) . ?
C55 C56 1.380(10) . ?
C56 C57 1.388(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Lu1 O3 77.98(12) 2_676 . ?
O2 Lu1 O4 82.27(12) 2_676 . ?
O3 Lu1 O4 140.94(12) . . ?
O2 Lu1 O1 135.85(12) 2_676 . ?
O3 Lu1 O1 85.98(13) . . ?
O4 Lu1 O1 85.21(13) . . ?
O2 Lu1 N2 144.29(13) 2_676 . ?
O3 Lu1 N2 103.78(13) . . ?
O4 Lu1 N2 111.80(12) . . ?
O1 Lu1 N2 79.36(12) . . ?
O2 Lu1 N1 89.57(13) 2_676 . ?
O3 Lu1 N1 115.83(13) . . ?
O4 Lu1 N1 97.21(13) . . ?
O1 Lu1 N1 134.07(12) . . ?
N2 Lu1 N1 57.06(13) . . ?
O2 Lu1 O2 85.56(11) 2_676 . ?
O3 Lu1 O2 73.17(11) . . ?
O4 Lu1 O2 71.98(11) . . ?
O1 Lu1 O2 50.34(10) . . ?
N2 Lu1 O2 129.58(11) . . ?
N1 Lu1 O2 168.64(12) . . ?
O2 Lu1 C1 117.69(13) 2_676 . ?
O3 Lu1 C1 113.83(12) . . ?
O4 Lu1 C1 105.17(12) . . ?
O1 Lu1 C1 106.44(13) . . ?
N2 Lu1 C1 28.46(13) . . ?
N1 Lu1 C1 28.66(14) . . ?
O2 Lu1 C1 156.36(12) . . ?
O2 Lu1 C40 111.57(13) 2_676 . ?
O3 Lu1 C40 80.42(13) . . ?
O4 Lu1 C40 76.02(13) . . ?
O1 Lu1 C40 24.43(13) . . ?
N2 Lu1 C40 103.79(14) . . ?
N1 Lu1 C40 156.26(13) . . ?
O2 Lu1 C40 26.02(12) . . ?
C1 Lu1 C40 130.48(14) . . ?
O2 Lu1 Lu1 48.69(9) 2_676 2_676 ?
O3 Lu1 Lu1 69.91(8) . 2_676 ?
O4 Lu1 Lu1 71.70(8) . 2_676 ?
O1 Lu1 Lu1 87.18(8) . 2_676 ?
N2 Lu1 Lu1 165.61(9) . 2_676 ?
N1 Lu1 Lu1 137.24(10) . 2_676 ?
O2 Lu1 Lu1 36.87(6) . 2_676 ?
C1 Lu1 Lu1 165.89(10) . 2_676 ?
C40 Lu1 Lu1 62.88(10) . 2_676 ?
C40 O1 Lu1 106.1(3) . . ?
C40 O2 Lu1 176.2(3) . 2_676 ?
C40 O2 Lu1 82.1(3) . . ?
Lu1 O2 Lu1 94.44(11) 2_676 . ?
C50 O3 Lu1 136.9(3) 2_676 . ?
C50 O4 Lu1 135.7(3) . . ?
C1 N1 C2 127.1(4) . . ?
C1 N1 Lu1 95.2(3) . . ?
C2 N1 Lu1 133.1(3) . . ?
C1 N2 C14 129.5(4) . . ?
C1 N2 Lu1 96.9(3) . . ?
C14 N2 Lu1 132.2(3) . . ?
C1 N3 C33 121.6(4) . . ?
C1 N3 C26 122.0(4) . . ?
C33 N3 C26 114.7(4) . . ?
C43 N4 C48 113.7(6) . . ?
C43 N4 C49 116.2(7) . . ?
C48 N4 C49 113.0(7) . . ?
C53 N5 C59 111.8(5) . . ?
C53 N5 C58 114.7(6) . . ?
C59 N5 C58 111.2(6) . . ?
N2 C1 N1 110.6(4) . . ?
N2 C1 N3 125.3(4) . . ?
N1 C1 N3 124.0(4) . . ?
N2 C1 Lu1 54.7(2) . . ?
N1 C1 Lu1 56.1(2) . . ?
N3 C1 Lu1 175.3(3) . . ?
C3 C2 C7 120.5(5) . . ?
C3 C2 N1 118.9(4) . . ?
C7 C2 N1 120.5(5) . . ?
C4 C3 C2 119.0(6) . . ?
C4 C3 C8 117.9(6) . . ?
C2 C3 C8 123.1(5) . . ?
C5 C4 C3 120.8(7) . . ?
C6 C5 C4 119.9(6) . . ?
C5 C6 C7 121.4(6) . . ?
C6 C7 C2 118.3(6) . . ?
C6 C7 C11 119.1(6) . . ?
C2 C7 C11 122.5(5) . . ?
C3 C8 C9 111.7(5) . . ?
C3 C8 C10 110.5(5) . . ?
C9 C8 C10 108.8(5) . . ?
C7 C11 C12 114.8(5) . . ?
C7 C11 C13 110.1(6) . . ?
C12 C11 C13 109.5(5) . . ?
C15 C14 C19 121.6(5) . . ?
C15 C14 N2 117.7(4) . . ?
C19 C14 N2 120.6(4) . . ?
C14 C15 C16 117.9(5) . . ?
C14 C15 C20 122.3(5) . . ?
C16 C15 C20 119.8(5) . . ?
C17 C16 C15 122.1(6) . . ?
C16 C17 C18 118.9(6) . . ?
C17 C18 C19 121.9(6) . . ?
C18 C19 C14 117.4(5) . . ?
C18 C19 C23 118.8(5) . . ?
C14 C19 C23 123.7(5) . . ?
C22 C20 C15 112.7(6) . . ?
C22 C20 C21 111.3(6) . . ?
C15 C20 C21 112.0(5) . . ?
C19 C23 C24 114.7(6) . . ?
C19 C23 C25 111.1(6) . . ?
C24 C23 C25 109.8(5) . . ?
N3 C26 C27 114.9(5) . . ?
C28 C27 C32 120.8(7) . . ?
C28 C27 C26 121.5(6) . . ?
C32 C27 C26 117.7(6) . . ?
C27 C28 C29 120.7(9) . . ?
C28 C29 C30 118.7(9) . . ?
C31 C30 C29 121.3(9) . . ?
C30 C31 C32 117.8(10) . . ?
C31 C32 C27 120.6(10) . . ?
N3 C33 C34 115.7(5) . . ?
C35 C34 C39 117.9(6) . . ?
C35 C34 C33 121.6(6) . . ?
C39 C34 C33 120.4(6) . . ?
C34 C35 C36 122.0(8) . . ?
C37 C36 C35 118.7(8) . . ?
C38 C37 C36 119.7(7) . . ?
C37 C38 C39 121.7(8) . . ?
C34 C39 C38 119.9(7) . . ?
O1 C40 O2 121.0(4) . . ?
O1 C40 C41 120.5(4) . . ?
O2 C40 C41 118.6(4) . . ?
O1 C40 Lu1 49.5(2) . . ?
O2 C40 Lu1 71.9(3) . . ?
C41 C40 Lu1 167.7(3) . . ?
C42 C41 C40 115.4(4) . . ?
C47 C42 C43 117.8(6) . . ?
C47 C42 C41 120.5(5) . . ?
C43 C42 C41 121.7(5) . . ?
C44 C43 C42 119.9(7) . . ?
C44 C43 N4 121.1(6) . . ?
C42 C43 N4 119.0(5) . . ?
C45 C44 C43 120.5(7) . . ?
C44 C45 C46 121.1(7) . . ?
C47 C46 C45 116.6(8) . . ?
C46 C47 C42 123.9(7) . . ?
O4 C50 O3 123.8(4) . 2_676 ?
O4 C50 C51 120.7(4) . . ?
O3 C50 C51 115.4(4) 2_676 . ?
C50 C51 C52 117.5(4) . . ?
C57 C52 C53 118.9(5) . . ?
C57 C52 C51 118.3(5) . . ?
C53 C52 C51 122.6(5) . . ?
C52 C53 C54 120.2(6) . . ?
C52 C53 N5 118.8(5) . . ?
C54 C53 N5 121.0(6) . . ?
C55 C54 C53 119.6(6) . . ?
C54 C55 C56 120.2(6) . . ?
C55 C56 C57 119.0(6) . . ?
C52 C57 C56 122.0(6) . . ?

_refine_diff_density_max         1.228
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.118

####################################################################### 
# 
# 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_a61107b
_database_code_depnum_ccdc_archive 'CCDC 1541966'
_audit_update_record             
;
2017-04-04 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C114 H144 Dy2 N10 S4'
_chemical_formula_weight         2107.63

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'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 445 71 ' '
2 0.000 0.500 0.500 375 71 ' '
3 0.057 0.654 0.690 27 2 ' '
4 0.043 0.865 0.707 10 1 ' '
5 0.052 0.050 0.458 10 1 ' '
6 0.055 0.112 0.038 8 1 ' '
7 0.126 0.076 0.283 10 1 ' '
8 0.500 0.000 0.500 445 70 ' '
9 0.500 0.000 0.000 375 71 ' '
10 0.374 0.576 0.217 11 1 ' '
11 0.442 0.154 0.810 27 3 ' '
12 0.448 0.550 0.042 10 1 ' '
13 0.445 0.613 0.462 8 0 ' '
14 0.456 0.365 0.793 10 1 ' '
15 0.557 0.846 0.190 27 2 ' '
16 0.543 0.635 0.207 10 1 ' '
17 0.552 0.450 0.958 10 1 ' '
18 0.555 0.387 0.538 8 1 ' '
19 0.626 0.424 0.783 10 1 ' '
20 0.874 0.924 0.717 11 1 ' '
21 0.942 0.346 0.310 27 2 ' '
22 0.957 0.135 0.293 10 1 ' '
23 0.948 0.950 0.542 10 1 ' '
24 0.945 0.887 0.962 8 0 ' '
_platon_squeeze_details          
; 
;


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

_cell_length_a                   15.4557(17)
_cell_length_b                   23.843(3)
_cell_length_c                   31.373(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.9200(10)
_cell_angle_gamma                90.00
_cell_volume                     11421(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    8638
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      24.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4376
_exptl_absorpt_coefficient_mu    1.419
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6595
_exptl_absorpt_correction_T_max  0.7269
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56673
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.08
_diffrn_reflns_theta_max         25.05
_reflns_number_total             20182
_reflns_number_gt                13427
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         20182
_refine_ls_number_parameters     1183
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.0823
_refine_ls_wR_factor_gt          0.0770
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.420908(13) 0.336395(9) 0.315357(7) 0.03337(6) Uani 1 1 d . . .
Dy2 Dy 0.466405(13) 0.358215(8) 0.215346(6) 0.03123(6) Uani 1 1 d . . .
S1 S 0.38320(7) 0.43264(4) 0.26526(4) 0.0359(3) Uani 1 1 d . . .
S2 S 0.57444(7) 0.38282(5) 0.29354(4) 0.0362(3) Uani 1 1 d . . .
S3 S 0.50460(7) 0.26173(5) 0.26406(4) 0.0362(3) Uani 1 1 d . . .
S4 S 0.31373(7) 0.31127(5) 0.23703(4) 0.0361(3) Uani 1 1 d . . .
N1 N 0.3439(2) 0.29315(14) 0.36443(11) 0.0328(8) Uani 1 1 d . . .
N2 N 0.4402(2) 0.35896(14) 0.38818(10) 0.0317(8) Uani 1 1 d . . .
N3 N 0.3640(2) 0.31466(14) 0.44085(11) 0.0389(9) Uani 1 1 d . . .
N4 N 0.5620(2) 0.34592(13) 0.16476(10) 0.0307(8) Uani 1 1 d . . .
N5 N 0.4337(2) 0.38729(13) 0.14398(10) 0.0302(8) Uani 1 1 d . . .
N6 N 0.5279(2) 0.37617(15) 0.09060(12) 0.0426(10) Uani 1 1 d . . .
N7 N 0.0867(3) 0.4560(2) 0.2349(2) 0.0791(15) Uani 1 1 d . . .
N8 N 0.7069(3) 0.54424(17) 0.28140(13) 0.0552(11) Uani 1 1 d . . .
N9 N 0.7880(3) 0.2375(3) 0.3265(2) 0.0920(18) Uani 1 1 d . . .
N10 N 0.1067(3) 0.2153(2) 0.21359(16) 0.0692(13) Uani 1 1 d . . .
C1 C 0.3821(3) 0.32178(16) 0.40005(13) 0.0310(10) Uani 1 1 d . . .
C2 C 0.2630(3) 0.26341(19) 0.35865(13) 0.0372(11) Uani 1 1 d . . .
C3 C 0.1832(3) 0.29084(19) 0.36229(14) 0.0429(12) Uani 1 1 d . . .
C4 C 0.1072(3) 0.2587(2) 0.35454(17) 0.0640(15) Uani 1 1 d . . .
H4 H 0.0538 0.2753 0.3571 0.077 Uiso 1 1 calc R . .
C5 C 0.1089(4) 0.2041(3) 0.34347(19) 0.0734(17) Uani 1 1 d . . .
H5 H 0.0573 0.1834 0.3400 0.088 Uiso 1 1 calc R . .
C6 C 0.1848(4) 0.1787(2) 0.33731(17) 0.0617(15) Uani 1 1 d . . .
H6 H 0.1838 0.1416 0.3280 0.074 Uiso 1 1 calc R . .
C7 C 0.2635(3) 0.20741(19) 0.34468(14) 0.0432(12) Uani 1 1 d . . .
C8 C 0.1803(3) 0.3527(2) 0.37108(17) 0.0558(14) Uani 1 1 d . . .
H8 H 0.2313 0.3611 0.3928 0.067 Uiso 1 1 calc R . .
C9 C 0.1901(4) 0.3873(2) 0.33168(19) 0.0867(19) Uani 1 1 d . . .
H9A H 0.2432 0.3768 0.3214 0.130 Uiso 1 1 calc R . .
H9B H 0.1924 0.4263 0.3392 0.130 Uiso 1 1 calc R . .
H9C H 0.1410 0.3806 0.3095 0.130 Uiso 1 1 calc R . .
C10 C 0.0997(3) 0.3722(2) 0.3898(2) 0.090(2) Uani 1 1 d . . .
H10A H 0.0483 0.3675 0.3686 0.135 Uiso 1 1 calc R . .
H10B H 0.1062 0.4111 0.3977 0.135 Uiso 1 1 calc R . .
H10C H 0.0940 0.3503 0.4149 0.135 Uiso 1 1 calc R . .
C11 C 0.3491(3) 0.17876(19) 0.33896(16) 0.0518(13) Uani 1 1 d . . .
H11 H 0.3822 0.2055 0.3241 0.062 Uiso 1 1 calc R . .
C12 C 0.4052(3) 0.1650(2) 0.38166(18) 0.0681(16) Uani 1 1 d . . .
H12A H 0.4181 0.1988 0.3980 0.102 Uiso 1 1 calc R . .
H12B H 0.4589 0.1479 0.3765 0.102 Uiso 1 1 calc R . .
H12C H 0.3743 0.1395 0.3976 0.102 Uiso 1 1 calc R . .
C13 C 0.3360(4) 0.1262(2) 0.31070(18) 0.0753(17) Uani 1 1 d . . .
H13A H 0.3911 0.1149 0.3030 0.113 Uiso 1 1 calc R . .
H13B H 0.2954 0.1342 0.2850 0.113 Uiso 1 1 calc R . .
H13C H 0.3132 0.0965 0.3264 0.113 Uiso 1 1 calc R . .
C14 C 0.5117(3) 0.38515(19) 0.41562(13) 0.0379(11) Uani 1 1 d . . .
C15 C 0.5803(3) 0.3532(2) 0.43756(14) 0.0431(12) Uani 1 1 d . . .
C16 C 0.6482(3) 0.3814(3) 0.46314(17) 0.0670(16) Uani 1 1 d . . .
H16 H 0.6941 0.3608 0.4783 0.080 Uiso 1 1 calc R . .
C17 C 0.6493(4) 0.4381(3) 0.46651(18) 0.0758(18) Uani 1 1 d . . .
H17 H 0.6952 0.4559 0.4840 0.091 Uiso 1 1 calc R . .
C18 C 0.5820(4) 0.4694(2) 0.44386(18) 0.0657(16) Uani 1 1 d . . .
H18 H 0.5832 0.5083 0.4463 0.079 Uiso 1 1 calc R . .
C19 C 0.5126(3) 0.4438(2) 0.41765(14) 0.0450(12) Uani 1 1 d . . .
C20 C 0.5821(3) 0.2905(2) 0.43279(15) 0.0500(13) Uani 1 1 d . . .
H20 H 0.5218 0.2773 0.4320 0.060 Uiso 1 1 calc R . .
C21 C 0.6103(4) 0.2729(2) 0.39018(17) 0.0799(18) Uani 1 1 d . . .
H21A H 0.5684 0.2864 0.3666 0.120 Uiso 1 1 calc R . .
H21B H 0.6133 0.2327 0.3889 0.120 Uiso 1 1 calc R . .
H21C H 0.6668 0.2885 0.3883 0.120 Uiso 1 1 calc R . .
C22 C 0.6382(4) 0.2593(2) 0.46989(18) 0.0832(19) Uani 1 1 d . . .
H22A H 0.6990 0.2661 0.4688 0.125 Uiso 1 1 calc R . .
H22B H 0.6266 0.2198 0.4672 0.125 Uiso 1 1 calc R . .
H22C H 0.6240 0.2724 0.4969 0.125 Uiso 1 1 calc R . .
C23 C 0.4404(3) 0.47892(19) 0.39313(16) 0.0522(13) Uani 1 1 d . . .
H23 H 0.4239 0.4609 0.3650 0.063 Uiso 1 1 calc R . .
C24 C 0.3583(4) 0.4797(2) 0.4146(2) 0.0857(19) Uani 1 1 d . . .
H24A H 0.3385 0.4420 0.4177 0.129 Uiso 1 1 calc R . .
H24B H 0.3131 0.5007 0.3970 0.129 Uiso 1 1 calc R . .
H24C H 0.3715 0.4970 0.4425 0.129 Uiso 1 1 calc R . .
C25 C 0.4661(4) 0.5389(2) 0.38415(19) 0.0784(18) Uani 1 1 d . . .
H25A H 0.4711 0.5604 0.4103 0.118 Uiso 1 1 calc R . .
H25B H 0.4222 0.5552 0.3628 0.118 Uiso 1 1 calc R . .
H25C H 0.5213 0.5388 0.3737 0.118 Uiso 1 1 calc R . .
C26 C 0.3120(3) 0.26654(19) 0.45258(14) 0.0480(12) Uani 1 1 d . . .
H26A H 0.3107 0.2379 0.4305 0.058 Uiso 1 1 calc R . .
H26B H 0.2523 0.2789 0.4527 0.058 Uiso 1 1 calc R . .
C27 C 0.3458(3) 0.24090(19) 0.49540(14) 0.0448(12) Uani 1 1 d . . .
C28 C 0.2932(4) 0.2381(2) 0.52694(17) 0.0616(15) Uani 1 1 d . . .
H28 H 0.2364 0.2520 0.5211 0.074 Uiso 1 1 calc R . .
C29 C 0.3221(5) 0.2155(3) 0.56638(19) 0.0815(19) Uani 1 1 d . . .
H29 H 0.2849 0.2135 0.5870 0.098 Uiso 1 1 calc R . .
C30 C 0.4044(6) 0.1960(3) 0.5756(2) 0.099(2) Uani 1 1 d . . .
H30 H 0.4244 0.1815 0.6029 0.119 Uiso 1 1 calc R . .
C31 C 0.4590(4) 0.1975(3) 0.5453(2) 0.101(2) Uani 1 1 d . . .
H31 H 0.5157 0.1834 0.5517 0.121 Uiso 1 1 calc R . .
C32 C 0.4289(4) 0.2202(2) 0.50478(18) 0.0718(17) Uani 1 1 d . . .
H32 H 0.4657 0.2213 0.4840 0.086 Uiso 1 1 calc R . .
C33 C 0.4011(3) 0.35108(19) 0.47660(14) 0.0491(13) Uani 1 1 d . . .
H33A H 0.4229 0.3848 0.4646 0.059 Uiso 1 1 calc R . .
H33B H 0.4509 0.3320 0.4930 0.059 Uiso 1 1 calc R . .
C34 C 0.3397(3) 0.36809(19) 0.50709(16) 0.0501(13) Uani 1 1 d . . .
C35 C 0.2594(4) 0.3899(3) 0.4946(2) 0.087(2) Uani 1 1 d . . .
H35 H 0.2374 0.3928 0.4654 0.104 Uiso 1 1 calc R . .
C36 C 0.2089(6) 0.4082(3) 0.5251(3) 0.133(3) Uani 1 1 d . . .
H36 H 0.1532 0.4226 0.5162 0.160 Uiso 1 1 calc R . .
C37 C 0.2406(7) 0.4049(3) 0.5669(3) 0.122(4) Uani 1 1 d . . .
H37 H 0.2071 0.4181 0.5870 0.146 Uiso 1 1 calc R . .
C38 C 0.3202(6) 0.3828(3) 0.5809(2) 0.105(3) Uani 1 1 d . . .
H38 H 0.3410 0.3800 0.6103 0.126 Uiso 1 1 calc R . .
C39 C 0.3697(4) 0.3647(2) 0.55128(17) 0.0713(17) Uani 1 1 d . . .
H39 H 0.4248 0.3497 0.5608 0.086 Uiso 1 1 calc R . .
C40 C 0.5106(3) 0.36986(16) 0.13137(14) 0.0317(10) Uani 1 1 d . . .
C41 C 0.6384(3) 0.31223(18) 0.16435(13) 0.0326(10) Uani 1 1 d . . .
C42 C 0.7197(3) 0.33539(19) 0.18265(15) 0.0437(12) Uani 1 1 d . . .
C43 C 0.7938(3) 0.3017(2) 0.18580(15) 0.0531(13) Uani 1 1 d . . .
H43 H 0.8480 0.3168 0.1971 0.064 Uiso 1 1 calc R . .
C44 C 0.7892(3) 0.2476(2) 0.17282(17) 0.0604(15) Uani 1 1 d . . .
H44 H 0.8396 0.2258 0.1753 0.073 Uiso 1 1 calc R . .
C45 C 0.7105(3) 0.2251(2) 0.15612(17) 0.0557(14) Uani 1 1 d . . .
H45 H 0.7077 0.1876 0.1479 0.067 Uiso 1 1 calc R . .
C46 C 0.6338(3) 0.25690(19) 0.15099(14) 0.0397(11) Uani 1 1 d . . .
C47 C 0.7291(3) 0.3956(2) 0.1985(2) 0.0776(19) Uani 1 1 d . . .
H47 H 0.6703 0.4111 0.1982 0.093 Uiso 1 1 calc R . .
C48 C 0.7768(5) 0.4322(3) 0.1702(2) 0.135(3) Uani 1 1 d . . .
H48A H 0.8326 0.4158 0.1678 0.202 Uiso 1 1 calc R . .
H48B H 0.7856 0.4689 0.1828 0.202 Uiso 1 1 calc R . .
H48C H 0.7426 0.4352 0.1420 0.202 Uiso 1 1 calc R . .
C49 C 0.7770(4) 0.3981(3) 0.2441(2) 0.100(2) Uani 1 1 d . . .
H49A H 0.7456 0.3766 0.2626 0.150 Uiso 1 1 calc R . .
H49B H 0.7811 0.4364 0.2537 0.150 Uiso 1 1 calc R . .
H49C H 0.8348 0.3828 0.2452 0.150 Uiso 1 1 calc R . .
C50 C 0.5495(3) 0.2279(2) 0.13085(18) 0.0561(14) Uani 1 1 d . . .
H50 H 0.5024 0.2558 0.1272 0.067 Uiso 1 1 calc R . .
C51 C 0.5570(4) 0.2035(2) 0.08656(18) 0.0839(19) Uani 1 1 d . . .
H51A H 0.5721 0.2328 0.0680 0.126 Uiso 1 1 calc R . .
H51B H 0.5020 0.1871 0.0742 0.126 Uiso 1 1 calc R . .
H51C H 0.6017 0.1752 0.0896 0.126 Uiso 1 1 calc R . .
C52 C 0.5245(3) 0.1816(2) 0.15973(19) 0.0770(18) Uani 1 1 d . . .
H52A H 0.5708 0.1544 0.1646 0.115 Uiso 1 1 calc R . .
H52B H 0.4717 0.1638 0.1461 0.115 Uiso 1 1 calc R . .
H52C H 0.5151 0.1973 0.1868 0.115 Uiso 1 1 calc R . .
C53 C 0.3814(3) 0.43409(18) 0.12684(13) 0.0357(11) Uani 1 1 d . . .
C54 C 0.2931(3) 0.42410(19) 0.11055(14) 0.0434(12) Uani 1 1 d . . .
C55 C 0.2378(3) 0.4702(2) 0.09978(17) 0.0702(17) Uani 1 1 d . . .
H55 H 0.1789 0.4646 0.0891 0.084 Uiso 1 1 calc R . .
C56 C 0.2710(4) 0.5238(2) 0.1050(2) 0.086(2) Uani 1 1 d . . .
H56 H 0.2339 0.5543 0.0980 0.103 Uiso 1 1 calc R . .
C57 C 0.3573(4) 0.5327(2) 0.12030(19) 0.0729(17) Uani 1 1 d . . .
H57 H 0.3786 0.5693 0.1230 0.087 Uiso 1 1 calc R . .
C58 C 0.4130(3) 0.48896(19) 0.13179(15) 0.0456(12) Uani 1 1 d . . .
C59 C 0.2526(3) 0.36627(18) 0.10296(15) 0.0466(12) Uani 1 1 d . . .
H59 H 0.2986 0.3385 0.1117 0.056 Uiso 1 1 calc R . .
C60 C 0.1792(3) 0.3564(2) 0.13002(17) 0.0660(15) Uani 1 1 d . . .
H60A H 0.2018 0.3617 0.1600 0.099 Uiso 1 1 calc R . .
H60B H 0.1575 0.3188 0.1256 0.099 Uiso 1 1 calc R . .
H60C H 0.1324 0.3824 0.1214 0.099 Uiso 1 1 calc R . .
C61 C 0.2164(3) 0.3562(2) 0.05514(16) 0.0689(16) Uani 1 1 d . . .
H61A H 0.1697 0.3822 0.0460 0.103 Uiso 1 1 calc R . .
H61B H 0.1945 0.3186 0.0514 0.103 Uiso 1 1 calc R . .
H61C H 0.2622 0.3616 0.0381 0.103 Uiso 1 1 calc R . .
C62 C 0.5082(4) 0.5021(2) 0.14997(17) 0.0614(15) Uani 1 1 d . . .
H62 H 0.5447 0.4711 0.1424 0.074 Uiso 1 1 calc R . .
C63 C 0.5188(4) 0.5057(3) 0.19739(19) 0.106(2) Uani 1 1 d . . .
H63A H 0.4836 0.5359 0.2055 0.159 Uiso 1 1 calc R . .
H63B H 0.5792 0.5125 0.2087 0.159 Uiso 1 1 calc R . .
H63C H 0.5005 0.4711 0.2088 0.159 Uiso 1 1 calc R . .
C64 C 0.5424(4) 0.5568(2) 0.1328(2) 0.101(2) Uani 1 1 d . . .
H64A H 0.5139 0.5882 0.1438 0.152 Uiso 1 1 calc R . .
H64B H 0.5303 0.5569 0.1018 0.152 Uiso 1 1 calc R . .
H64C H 0.6045 0.5595 0.1419 0.152 Uiso 1 1 calc R . .
C65 C 0.6161(3) 0.3706(2) 0.07974(15) 0.0521(13) Uani 1 1 d . . .
H65A H 0.6188 0.3366 0.0631 0.063 Uiso 1 1 calc R . .
H65B H 0.6573 0.3667 0.1062 0.063 Uiso 1 1 calc R . .
C66 C 0.6439(3) 0.4197(3) 0.05427(17) 0.0734(18) Uani 1 1 d . . .
C67 C 0.6149(5) 0.4723(3) 0.0574(2) 0.100(2) Uani 1 1 d . . .
H67 H 0.5724 0.4793 0.0747 0.120 Uiso 1 1 calc R . .
C68 C 0.6460(6) 0.5166(4) 0.0357(3) 0.141(3) Uani 1 1 d . . .
H68 H 0.6266 0.5530 0.0392 0.170 Uiso 1 1 calc R . .
C69 C 0.7047(6) 0.5061(4) 0.0094(3) 0.167(5) Uani 1 1 d . . .
H69 H 0.7245 0.5353 -0.0062 0.201 Uiso 1 1 calc R . .
C70 C 0.7359(6) 0.4534(5) 0.0054(4) 0.224(7) Uani 1 1 d . . .
H70 H 0.7778 0.4466 -0.0123 0.269 Uiso 1 1 calc R . .
C71 C 0.7045(5) 0.4100(4) 0.0278(3) 0.158(4) Uani 1 1 d . . .
H71 H 0.7249 0.3737 0.0249 0.190 Uiso 1 1 calc R . .
C72 C 0.4579(3) 0.3810(2) 0.05348(15) 0.0611(15) Uani 1 1 d . . .
H72A H 0.4655 0.4158 0.0385 0.073 Uiso 1 1 calc R . .
H72B H 0.4020 0.3829 0.0639 0.073 Uiso 1 1 calc R . .
C73 C 0.4555(3) 0.3327(2) 0.02166(13) 0.087(2) Uani 1 1 d GU . .
C74 C 0.4076(3) 0.2846(3) 0.02735(15) 0.115(2) Uani 1 1 d GU . .
H74 H 0.3755 0.2825 0.0500 0.137 Uiso 1 1 calc R . .
C75 C 0.4079(4) 0.2397(2) -0.0008(2) 0.180(4) Uani 1 1 d GU . .
H75 H 0.3759 0.2075 0.0030 0.216 Uiso 1 1 calc R . .
C76 C 0.4560(4) 0.2427(2) -0.03470(18) 0.234(7) Uani 1 1 d GU . .
H76 H 0.4562 0.2127 -0.0536 0.281 Uiso 1 1 calc R . .
C77 C 0.5039(4) 0.2908(3) -0.04039(14) 0.233(6) Uani 1 1 d GU . .
H77 H 0.5360 0.2929 -0.0630 0.279 Uiso 1 1 calc R . .
C78 C 0.5036(3) 0.3358(2) -0.01220(16) 0.165(4) Uani 1 1 d GU . .
H78 H 0.5356 0.3679 -0.0160 0.198 Uiso 1 1 calc R . .
C79 C 0.2706(3) 0.44975(19) 0.23970(15) 0.0455(12) Uani 1 1 d . . .
H79A H 0.2718 0.4614 0.2102 0.055 Uiso 1 1 calc R . .
H79B H 0.2351 0.4161 0.2388 0.055 Uiso 1 1 calc R . .
C80 C 0.2278(3) 0.49519(18) 0.26234(15) 0.0428(12) Uani 1 1 d . . .
C81 C 0.1371(3) 0.4967(2) 0.25989(17) 0.0535(14) Uani 1 1 d . . .
C82 C 0.0990(4) 0.5368(3) 0.2827(2) 0.085(2) Uani 1 1 d . . .
H82 H 0.0385 0.5375 0.2814 0.102 Uiso 1 1 calc R . .
C83 C 0.1494(5) 0.5754(3) 0.3069(2) 0.105(2) Uani 1 1 d . . .
H83 H 0.1227 0.6023 0.3219 0.126 Uiso 1 1 calc R . .
C84 C 0.2365(5) 0.5754(2) 0.3097(2) 0.092(2) Uani 1 1 d . . .
H84 H 0.2702 0.6019 0.3266 0.111 Uiso 1 1 calc R . .
C85 C 0.2758(3) 0.5356(2) 0.28704(17) 0.0626(15) Uani 1 1 d . . .
H85 H 0.3364 0.5360 0.2885 0.075 Uiso 1 1 calc R . .
C86 C 0.0774(4) 0.4646(3) 0.1893(2) 0.098(2) Uani 1 1 d . . .
H86A H 0.0389 0.4958 0.1814 0.146 Uiso 1 1 calc R . .
H86B H 0.0533 0.4315 0.1746 0.146 Uiso 1 1 calc R . .
H86C H 0.1337 0.4724 0.1814 0.146 Uiso 1 1 calc R . .
C87 C 0.0023(4) 0.4424(3) 0.2488(3) 0.137(3) Uani 1 1 d . . .
H87A H 0.0094 0.4420 0.2797 0.205 Uiso 1 1 calc R . .
H87B H -0.0171 0.4062 0.2379 0.205 Uiso 1 1 calc R . .
H87C H -0.0404 0.4701 0.2378 0.205 Uiso 1 1 calc R . .
C88 C 0.5978(3) 0.45677(18) 0.30754(16) 0.0484(13) Uani 1 1 d . . .
H88A H 0.5866 0.4793 0.2815 0.058 Uiso 1 1 calc R . .
H88B H 0.5583 0.4694 0.3268 0.058 Uiso 1 1 calc R . .
C89 C 0.6905(3) 0.4661(2) 0.32883(15) 0.0450(12) Uani 1 1 d . . .
C90 C 0.7425(3) 0.5083(2) 0.31551(15) 0.0477(13) Uani 1 1 d . . .
C91 C 0.8298(4) 0.5117(3) 0.3342(2) 0.0762(18) Uani 1 1 d . . .
H91 H 0.8654 0.5391 0.3249 0.091 Uiso 1 1 calc R . .
C92 C 0.8642(4) 0.4752(3) 0.3661(2) 0.093(2) Uani 1 1 d . . .
H92 H 0.9234 0.4771 0.3773 0.112 Uiso 1 1 calc R . .
C93 C 0.8122(5) 0.4358(3) 0.3818(2) 0.100(2) Uani 1 1 d . . .
H93 H 0.8345 0.4125 0.4046 0.120 Uiso 1 1 calc R . .
C94 C 0.7258(4) 0.4318(2) 0.36259(17) 0.0670(16) Uani 1 1 d . . .
H94 H 0.6901 0.4052 0.3728 0.080 Uiso 1 1 calc R . .
C95 C 0.6441(4) 0.5852(2) 0.29315(17) 0.0720(17) Uani 1 1 d . . .
H95A H 0.6024 0.5665 0.3079 0.108 Uiso 1 1 calc R . .
H95B H 0.6141 0.6027 0.2675 0.108 Uiso 1 1 calc R . .
H95C H 0.6746 0.6132 0.3117 0.108 Uiso 1 1 calc R . .
C96 C 0.7681(4) 0.5727(2) 0.25746(19) 0.094(2) Uani 1 1 d . . .
H96A H 0.7990 0.6013 0.2753 0.141 Uiso 1 1 calc R . .
H96B H 0.7362 0.5896 0.2320 0.141 Uiso 1 1 calc R . .
H96C H 0.8091 0.5460 0.2494 0.141 Uiso 1 1 calc R . .
C97 C 0.6228(3) 0.24725(19) 0.27551(15) 0.0458(12) Uani 1 1 d . . .
H97A H 0.6448 0.2434 0.2483 0.055 Uiso 1 1 calc R . .
H97B H 0.6520 0.2792 0.2905 0.055 Uiso 1 1 calc R . .
C98 C 0.6464(3) 0.1961(2) 0.30180(14) 0.0421(12) Uani 1 1 d . . .
C99 C 0.7291(4) 0.1930(3) 0.32784(17) 0.0605(15) Uani 1 1 d . . .
C100 C 0.7467(5) 0.1469(4) 0.3557(2) 0.101(3) Uani 1 1 d . . .
H100 H 0.7996 0.1455 0.3744 0.121 Uiso 1 1 calc R . .
C101 C 0.6892(7) 0.1047(4) 0.3561(3) 0.124(4) Uani 1 1 d . . .
H101 H 0.7029 0.0743 0.3745 0.149 Uiso 1 1 calc R . .
C102 C 0.6112(5) 0.1064(3) 0.3296(3) 0.105(3) Uani 1 1 d . . .
H102 H 0.5718 0.0770 0.3295 0.126 Uiso 1 1 calc R . .
C103 C 0.5905(4) 0.1519(2) 0.30290(19) 0.0662(16) Uani 1 1 d . . .
H103 H 0.5366 0.1525 0.2850 0.079 Uiso 1 1 calc R . .
C104 C 0.8333(5) 0.2366(3) 0.2912(2) 0.122(3) Uani 1 1 d . . .
H10D H 0.8792 0.2092 0.2960 0.183 Uiso 1 1 calc R . .
H10E H 0.8581 0.2729 0.2877 0.183 Uiso 1 1 calc R . .
H10F H 0.7935 0.2270 0.2656 0.183 Uiso 1 1 calc R . .
C105 C 0.8494(5) 0.2468(4) 0.3667(3) 0.174(4) Uani 1 1 d . . .
H10G H 0.8186 0.2438 0.3909 0.261 Uiso 1 1 calc R . .
H10H H 0.8748 0.2835 0.3662 0.261 Uiso 1 1 calc R . .
H10I H 0.8950 0.2191 0.3692 0.261 Uiso 1 1 calc R . .
C106 C 0.2911(3) 0.23626(17) 0.22664(15) 0.0442(12) Uani 1 1 d . . .
H10J H 0.3462 0.2161 0.2298 0.053 Uiso 1 1 calc R . .
H10K H 0.2580 0.2220 0.2482 0.053 Uiso 1 1 calc R . .
C107 C 0.2412(3) 0.22487(18) 0.18279(17) 0.0450(12) Uani 1 1 d . . .
C108 C 0.1500(3) 0.2133(2) 0.17743(18) 0.0547(14) Uani 1 1 d . . .
C109 C 0.1080(4) 0.1970(3) 0.1367(2) 0.084(2) Uani 1 1 d . . .
H109 H 0.0486 0.1885 0.1327 0.100 Uiso 1 1 calc R . .
C110 C 0.1525(6) 0.1933(3) 0.1030(2) 0.106(3) Uani 1 1 d . . .
H110 H 0.1234 0.1821 0.0762 0.128 Uiso 1 1 calc R . .
C111 C 0.2401(5) 0.2058(2) 0.1078(2) 0.090(2) Uani 1 1 d . . .
H111 H 0.2699 0.2036 0.0843 0.107 Uiso 1 1 calc R . .
C112 C 0.2832(4) 0.2215(2) 0.14742(19) 0.0634(15) Uani 1 1 d . . .
H112 H 0.3425 0.2302 0.1504 0.076 Uiso 1 1 calc R . .
C113 C 0.0359(4) 0.1750(3) 0.2143(3) 0.128(3) Uani 1 1 d . . .
H11A H -0.0138 0.1860 0.1937 0.192 Uiso 1 1 calc R . .
H11B H 0.0196 0.1741 0.2426 0.192 Uiso 1 1 calc R . .
H11C H 0.0552 0.1384 0.2071 0.192 Uiso 1 1 calc R . .
C114 C 0.0824(4) 0.2703(3) 0.2247(2) 0.101(2) Uani 1 1 d . . .
H11D H 0.1305 0.2955 0.2237 0.151 Uiso 1 1 calc R . .
H11E H 0.0675 0.2701 0.2533 0.151 Uiso 1 1 calc R . .
H11F H 0.0327 0.2826 0.2046 0.151 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 N2 2.321(3) . ?
Dy1 N1 2.327(3) . ?
Dy1 S1 2.7915(11) . ?
Dy1 S2 2.7980(11) . ?
Dy1 S4 2.8069(11) . ?
Dy1 C1 2.835(4) . ?
Dy1 S3 2.8422(11) . ?
Dy1 Dy2 3.3606(4) . ?
Dy2 N5 2.323(3) . ?
Dy2 N4 2.348(3) . ?
Dy2 S3 2.7743(11) . ?
Dy2 S4 2.7896(11) . ?
Dy2 S1 2.8070(11) . ?
Dy2 S2 2.8071(11) . ?
Dy2 C40 2.836(4) . ?
S1 C79 1.845(4) . ?
S2 C88 1.839(4) . ?
S3 C97 1.839(4) . ?
S4 C106 1.842(4) . ?
N1 C1 1.363(5) . ?
N1 C2 1.424(5) . ?
N2 C1 1.354(5) . ?
N2 C14 1.434(5) . ?
N3 C1 1.363(5) . ?
N3 C33 1.463(5) . ?
N3 C26 1.479(5) . ?
N4 C40 1.340(5) . ?
N4 C41 1.430(5) . ?
N5 C40 1.374(5) . ?
N5 C53 1.433(5) . ?
N6 C40 1.355(5) . ?
N6 C65 1.461(5) . ?
N6 C72 1.466(5) . ?
N7 C81 1.406(7) . ?
N7 C86 1.429(7) . ?
N7 C87 1.474(7) . ?
N8 C90 1.414(6) . ?
N8 C96 1.462(6) . ?
N8 C95 1.464(6) . ?
N9 C104 1.400(7) . ?
N9 C99 1.404(7) . ?
N9 C105 1.473(8) . ?
N10 C108 1.404(6) . ?
N10 C114 1.424(7) . ?
N10 C113 1.460(6) . ?
C2 C7 1.406(6) . ?
C2 C3 1.417(6) . ?
C3 C4 1.392(6) . ?
C3 C8 1.502(6) . ?
C4 C5 1.349(7) . ?
C5 C6 1.359(7) . ?
C6 C7 1.383(6) . ?
C7 C11 1.524(6) . ?
C8 C9 1.513(7) . ?
C8 C10 1.531(6) . ?
C11 C12 1.515(6) . ?
C11 C13 1.531(6) . ?
C14 C15 1.397(6) . ?
C14 C19 1.399(6) . ?
C15 C16 1.392(6) . ?
C15 C20 1.504(6) . ?
C16 C17 1.356(7) . ?
C17 C18 1.384(7) . ?
C18 C19 1.387(6) . ?
C19 C23 1.508(6) . ?
C20 C21 1.527(6) . ?
C20 C22 1.532(6) . ?
C23 C25 1.521(6) . ?
C23 C24 1.526(6) . ?
C26 C27 1.495(6) . ?
C27 C32 1.364(6) . ?
C27 C28 1.377(6) . ?
C28 C29 1.361(7) . ?
C29 C30 1.343(8) . ?
C30 C31 1.366(8) . ?
C31 C32 1.395(7) . ?
C33 C34 1.504(6) . ?
C34 C35 1.347(7) . ?
C34 C39 1.394(7) . ?
C35 C36 1.394(8) . ?
C36 C37 1.330(11) . ?
C37 C38 1.347(10) . ?
C38 C39 1.362(8) . ?
C41 C46 1.383(6) . ?
C41 C42 1.411(6) . ?
C42 C43 1.389(6) . ?
C42 C47 1.518(7) . ?
C43 C44 1.351(6) . ?
C44 C45 1.357(6) . ?
C45 C46 1.395(6) . ?
C46 C50 1.523(6) . ?
C47 C49 1.508(7) . ?
C47 C48 1.516(8) . ?
C50 C52 1.516(7) . ?
C50 C51 1.528(7) . ?
C53 C58 1.397(6) . ?
C53 C54 1.402(6) . ?
C54 C55 1.400(6) . ?
C54 C59 1.518(6) . ?
C55 C56 1.377(7) . ?
C56 C57 1.363(7) . ?
C57 C58 1.366(6) . ?
C58 C62 1.526(6) . ?
C59 C61 1.536(6) . ?
C59 C60 1.536(6) . ?
C62 C63 1.474(7) . ?
C62 C64 1.536(6) . ?
C65 C66 1.517(7) . ?
C66 C67 1.341(8) . ?
C66 C71 1.363(7) . ?
C67 C68 1.382(9) . ?
C68 C69 1.341(10) . ?
C69 C70 1.359(12) . ?
C70 C71 1.382(10) . ?
C72 C73 1.522(6) . ?
C73 C74 1.3900 . ?
C73 C78 1.3900 . ?
C74 C75 1.3900 . ?
C75 C76 1.3900 . ?
C76 C77 1.3900 . ?
C77 C78 1.3900 . ?
C79 C80 1.504(6) . ?
C80 C85 1.378(6) . ?
C80 C81 1.392(6) . ?
C81 C82 1.380(7) . ?
C82 C83 1.358(8) . ?
C83 C84 1.336(8) . ?
C84 C85 1.382(7) . ?
C88 C89 1.501(6) . ?
C89 C94 1.381(6) . ?
C89 C90 1.391(6) . ?
C90 C91 1.388(6) . ?
C91 C92 1.370(8) . ?
C92 C93 1.376(8) . ?
C93 C94 1.380(7) . ?
C97 C98 1.485(6) . ?
C98 C103 1.368(6) . ?
C98 C99 1.407(6) . ?
C99 C100 1.405(8) . ?
C100 C101 1.343(10) . ?
C101 C102 1.353(10) . ?
C102 C103 1.376(7) . ?
C106 C107 1.494(6) . ?
C107 C112 1.372(6) . ?
C107 C108 1.420(6) . ?
C108 C109 1.396(7) . ?
C109 C110 1.351(9) . ?
C110 C111 1.371(9) . ?
C111 C112 1.369(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
N2 Dy1 N1 56.80(11) . . ?
N2 Dy1 S1 110.33(8) . . ?
N1 Dy1 S1 130.78(8) . . ?
N2 Dy1 S2 99.48(8) . . ?
N1 Dy1 S2 151.29(8) . . ?
S1 Dy1 S2 69.39(3) . . ?
N2 Dy1 S4 151.58(8) . . ?
N1 Dy1 S4 101.05(8) . . ?
S1 Dy1 S4 68.85(3) . . ?
S2 Dy1 S4 106.14(3) . . ?
N2 Dy1 C1 28.27(11) . . ?
N1 Dy1 C1 28.53(11) . . ?
S1 Dy1 C1 124.95(8) . . ?
S2 Dy1 C1 126.06(9) . . ?
S4 Dy1 C1 127.77(9) . . ?
N2 Dy1 S3 134.61(8) . . ?
N1 Dy1 S3 114.92(8) . . ?
S1 Dy1 S3 105.65(3) . . ?
S2 Dy1 S3 68.38(3) . . ?
S4 Dy1 S3 68.24(3) . . ?
C1 Dy1 S3 129.40(8) . . ?
N2 Dy1 Dy2 150.41(8) . . ?
N1 Dy1 Dy2 152.70(8) . . ?
S1 Dy1 Dy2 53.32(2) . . ?
S2 Dy1 Dy2 53.29(2) . . ?
S4 Dy1 Dy2 52.86(2) . . ?
C1 Dy1 Dy2 178.15(8) . . ?
S3 Dy1 Dy2 52.33(2) . . ?
N5 Dy2 N4 56.73(11) . . ?
N5 Dy2 S3 140.73(8) . . ?
N4 Dy2 S3 99.58(8) . . ?
N5 Dy2 S4 106.80(8) . . ?
N4 Dy2 S4 139.40(8) . . ?
S3 Dy2 S4 69.44(3) . . ?
N5 Dy2 S1 107.40(8) . . ?
N4 Dy2 S1 147.84(8) . . ?
S3 Dy2 S1 107.08(3) . . ?
S4 Dy2 S1 68.87(3) . . ?
N5 Dy2 S2 142.26(8) . . ?
N4 Dy2 S2 105.40(8) . . ?
S3 Dy2 S2 69.20(3) . . ?
S4 Dy2 S2 106.37(3) . . ?
S1 Dy2 S2 69.04(3) . . ?
N5 Dy2 C40 28.76(10) . . ?
N4 Dy2 C40 27.98(10) . . ?
S3 Dy2 C40 122.11(8) . . ?
S4 Dy2 C40 126.92(8) . . ?
S1 Dy2 C40 130.81(8) . . ?
S2 Dy2 C40 126.51(8) . . ?
N5 Dy2 Dy1 154.18(7) . . ?
N4 Dy2 Dy1 148.91(8) . . ?
S3 Dy2 Dy1 54.18(2) . . ?
S4 Dy2 Dy1 53.33(2) . . ?
S1 Dy2 Dy1 52.90(2) . . ?
S2 Dy2 Dy1 53.04(2) . . ?
C40 Dy2 Dy1 176.28(8) . . ?
C79 S1 Dy1 121.80(15) . . ?
C79 S1 Dy2 112.34(14) . . ?
Dy1 S1 Dy2 73.78(3) . . ?
C88 S2 Dy1 117.60(14) . . ?
C88 S2 Dy2 118.50(16) . . ?
Dy1 S2 Dy2 73.68(3) . . ?
C97 S3 Dy2 112.54(14) . . ?
C97 S3 Dy1 122.18(16) . . ?
Dy2 S3 Dy1 73.49(3) . . ?
C106 S4 Dy2 119.41(15) . . ?
C106 S4 Dy1 115.61(14) . . ?
Dy2 S4 Dy1 73.81(3) . . ?
C1 N1 C2 127.9(3) . . ?
C1 N1 Dy1 96.9(2) . . ?
C2 N1 Dy1 131.7(3) . . ?
C1 N2 C14 127.0(3) . . ?
C1 N2 Dy1 97.4(2) . . ?
C14 N2 Dy1 131.4(2) . . ?
C1 N3 C33 122.2(3) . . ?
C1 N3 C26 121.9(4) . . ?
C33 N3 C26 115.7(3) . . ?
C40 N4 C41 128.5(3) . . ?
C40 N4 Dy2 96.7(2) . . ?
C41 N4 Dy2 133.1(2) . . ?
C40 N5 C53 126.2(3) . . ?
C40 N5 Dy2 96.8(2) . . ?
C53 N5 Dy2 128.3(2) . . ?
C40 N6 C65 122.5(4) . . ?
C40 N6 C72 122.0(4) . . ?
C65 N6 C72 115.0(4) . . ?
C81 N7 C86 114.8(5) . . ?
C81 N7 C87 115.2(6) . . ?
C86 N7 C87 111.8(6) . . ?
C90 N8 C96 117.6(4) . . ?
C90 N8 C95 114.2(4) . . ?
C96 N8 C95 109.0(4) . . ?
C104 N9 C99 114.7(6) . . ?
C104 N9 C105 110.2(6) . . ?
C99 N9 C105 115.0(7) . . ?
C108 N10 C114 114.0(5) . . ?
C108 N10 C113 116.3(5) . . ?
C114 N10 C113 112.0(5) . . ?
N2 C1 N3 125.6(4) . . ?
N2 C1 N1 108.9(3) . . ?
N3 C1 N1 125.6(4) . . ?
N2 C1 Dy1 54.3(2) . . ?
N3 C1 Dy1 179.6(3) . . ?
N1 C1 Dy1 54.61(19) . . ?
C7 C2 C3 120.7(4) . . ?
C7 C2 N1 117.8(4) . . ?
C3 C2 N1 121.2(4) . . ?
C4 C3 C2 117.0(4) . . ?
C4 C3 C8 121.6(4) . . ?
C2 C3 C8 121.3(4) . . ?
C5 C4 C3 121.8(5) . . ?
C4 C5 C6 121.2(5) . . ?
C5 C6 C7 120.8(5) . . ?
C6 C7 C2 118.4(4) . . ?
C6 C7 C11 121.0(4) . . ?
C2 C7 C11 120.6(4) . . ?
C3 C8 C9 112.1(4) . . ?
C3 C8 C10 114.8(4) . . ?
C9 C8 C10 109.8(4) . . ?
C12 C11 C7 112.4(4) . . ?
C12 C11 C13 109.9(4) . . ?
C7 C11 C13 113.3(4) . . ?
C15 C14 C19 121.4(4) . . ?
C15 C14 N2 120.9(4) . . ?
C19 C14 N2 117.6(4) . . ?
C16 C15 C14 117.9(5) . . ?
C16 C15 C20 121.0(5) . . ?
C14 C15 C20 121.2(4) . . ?
C17 C16 C15 121.7(5) . . ?
C16 C17 C18 119.9(5) . . ?
C17 C18 C19 121.1(5) . . ?
C18 C19 C14 117.9(5) . . ?
C18 C19 C23 120.0(5) . . ?
C14 C19 C23 122.0(4) . . ?
C15 C20 C21 111.8(4) . . ?
C15 C20 C22 115.1(4) . . ?
C21 C20 C22 109.1(4) . . ?
C19 C23 C25 115.0(4) . . ?
C19 C23 C24 112.5(4) . . ?
C25 C23 C24 109.2(4) . . ?
N3 C26 C27 114.4(4) . . ?
C32 C27 C28 118.0(5) . . ?
C32 C27 C26 121.9(4) . . ?
C28 C27 C26 120.2(5) . . ?
C29 C28 C27 121.7(6) . . ?
C30 C29 C28 120.0(6) . . ?
C29 C30 C31 120.5(6) . . ?
C30 C31 C32 119.3(6) . . ?
C27 C32 C31 120.5(5) . . ?
N3 C33 C34 115.9(4) . . ?
C35 C34 C39 117.4(5) . . ?
C35 C34 C33 124.3(5) . . ?
C39 C34 C33 118.2(5) . . ?
C34 C35 C36 120.7(7) . . ?
C37 C36 C35 119.9(8) . . ?
C36 C37 C38 121.5(8) . . ?
C37 C38 C39 118.8(8) . . ?
C38 C39 C34 121.7(7) . . ?
N4 C40 N6 127.3(4) . . ?
N4 C40 N5 109.7(4) . . ?
N6 C40 N5 123.0(4) . . ?
N4 C40 Dy2 55.3(2) . . ?
N6 C40 Dy2 177.3(3) . . ?
N5 C40 Dy2 54.4(2) . . ?
C46 C41 C42 119.9(4) . . ?
C46 C41 N4 122.3(4) . . ?
C42 C41 N4 117.5(4) . . ?
C43 C42 C41 118.3(4) . . ?
C43 C42 C47 119.2(4) . . ?
C41 C42 C47 122.5(4) . . ?
C44 C43 C42 121.7(5) . . ?
C43 C44 C45 119.7(4) . . ?
C44 C45 C46 121.7(5) . . ?
C41 C46 C45 118.7(4) . . ?
C41 C46 C50 124.1(4) . . ?
C45 C46 C50 117.3(4) . . ?
C49 C47 C48 108.8(5) . . ?
C49 C47 C42 110.9(5) . . ?
C48 C47 C42 112.6(5) . . ?
C52 C50 C46 111.3(4) . . ?
C52 C50 C51 109.2(4) . . ?
C46 C50 C51 111.7(4) . . ?
C58 C53 C54 120.2(4) . . ?
C58 C53 N5 121.4(4) . . ?
C54 C53 N5 117.7(4) . . ?
C55 C54 C53 118.5(4) . . ?
C55 C54 C59 117.0(4) . . ?
C53 C54 C59 124.5(4) . . ?
C56 C55 C54 119.9(5) . . ?
C57 C56 C55 120.8(5) . . ?
C56 C57 C58 121.1(5) . . ?
C57 C58 C53 119.4(5) . . ?
C57 C58 C62 118.3(5) . . ?
C53 C58 C62 122.3(4) . . ?
C54 C59 C61 111.9(4) . . ?
C54 C59 C60 112.0(4) . . ?
C61 C59 C60 109.1(4) . . ?
C63 C62 C58 109.8(5) . . ?
C63 C62 C64 108.4(5) . . ?
C58 C62 C64 114.0(5) . . ?
N6 C65 C66 113.8(4) . . ?
C67 C66 C71 118.2(6) . . ?
C67 C66 C65 123.9(5) . . ?
C71 C66 C65 117.8(6) . . ?
C66 C67 C68 122.1(7) . . ?
C69 C68 C67 118.7(8) . . ?
C68 C69 C70 120.9(8) . . ?
C69 C70 C71 119.1(8) . . ?
C66 C71 C70 120.8(8) . . ?
N6 C72 C73 113.6(4) . . ?
C74 C73 C78 120.0 . . ?
C74 C73 C72 120.0(4) . . ?
C78 C73 C72 120.0(4) . . ?
C73 C74 C75 120.0 . . ?
C74 C75 C76 120.0 . . ?
C77 C76 C75 120.0 . . ?
C76 C77 C78 120.0 . . ?
C77 C78 C73 120.0 . . ?
C80 C79 S1 114.1(3) . . ?
C85 C80 C81 117.5(5) . . ?
C85 C80 C79 122.1(4) . . ?
C81 C80 C79 120.4(4) . . ?
C82 C81 C80 119.8(5) . . ?
C82 C81 N7 121.6(5) . . ?
C80 C81 N7 118.6(5) . . ?
C83 C82 C81 120.4(6) . . ?
C84 C83 C82 121.5(6) . . ?
C83 C84 C85 119.0(6) . . ?
C80 C85 C84 121.9(5) . . ?
C89 C88 S2 112.7(3) . . ?
C94 C89 C90 118.7(5) . . ?
C94 C89 C88 119.4(4) . . ?
C90 C89 C88 121.9(4) . . ?
C91 C90 C89 119.0(5) . . ?
C91 C90 N8 121.5(5) . . ?
C89 C90 N8 119.4(4) . . ?
C92 C91 C90 120.9(6) . . ?
C91 C92 C93 120.8(6) . . ?
C92 C93 C94 118.0(6) . . ?
C93 C94 C89 122.3(6) . . ?
C98 C97 S3 114.4(3) . . ?
C103 C98 C99 117.7(5) . . ?
C103 C98 C97 123.0(4) . . ?
C99 C98 C97 119.2(5) . . ?
N9 C99 C100 123.1(6) . . ?
N9 C99 C98 118.5(5) . . ?
C100 C99 C98 118.3(6) . . ?
C101 C100 C99 121.8(7) . . ?
C100 C101 C102 120.0(7) . . ?
C101 C102 C103 119.9(7) . . ?
C98 C103 C102 122.3(6) . . ?
C107 C106 S4 113.3(3) . . ?
C112 C107 C108 118.5(5) . . ?
C112 C107 C106 120.9(4) . . ?
C108 C107 C106 120.4(5) . . ?
C109 C108 N10 122.5(5) . . ?
C109 C108 C107 118.3(6) . . ?
N10 C108 C107 119.1(5) . . ?
C110 C109 C108 121.0(6) . . ?
C109 C110 C111 120.8(7) . . ?
C112 C111 C110 119.5(6) . . ?
C111 C112 C107 121.7(6) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.164
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.085
####################################################################### 
# 
# 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_a70107a
_database_code_depnum_ccdc_archive 'CCDC 1541967'
_audit_update_record             
;
2017-04-04 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H72 La N5 O4'
_chemical_formula_weight         1054.13

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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '

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

_cell_length_a                   17.229(2)
_cell_length_b                   16.7584(19)
_cell_length_c                   20.095(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.6720(10)
_cell_angle_gamma                90.00
_cell_volume                     5528.3(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9836
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      25.94

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2200
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7347
_exptl_absorpt_correction_T_max  0.8148
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26960
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.37
_diffrn_reflns_theta_max         25.05
_reflns_number_total             9767
_reflns_number_gt                7612
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0800P)²+0.5232P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9767
_refine_ls_number_parameters     622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1213
_refine_ls_wR_factor_gt          0.1046
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.524896(12) 0.056835(11) 0.922866(9) 0.04360(9) Uani 1 1 d . . .
O1 O 0.4945(2) 0.18083(15) 0.97733(15) 0.0775(8) Uani 1 1 d . . .
O2 O 0.65039(17) 0.04137(17) 1.01730(15) 0.0668(7) Uani 1 1 d . . .
O3 O 0.51861(16) -0.08320(14) 0.95540(13) 0.0585(6) Uani 1 1 d . . .
O4 O 0.38265(16) 0.02915(18) 0.90229(14) 0.0684(7) Uani 1 1 d . . .
N1 N 0.55440(16) 0.14917(15) 0.83610(13) 0.0452(6) Uani 1 1 d . . .
N2 N 0.53285(17) 0.02213(16) 0.80414(13) 0.0453(6) Uani 1 1 d . . .
N3 N 0.57874(18) 0.11041(16) 0.72931(14) 0.0517(7) Uani 1 1 d . . .
N4 N 0.8977(3) 0.0553(4) 1.0846(3) 0.1160(19) Uani 1 1 d . . .
N5 N 0.3814(3) 0.3665(3) 1.0095(2) 0.1053(14) Uani 1 1 d . . .
C1 C 0.55623(19) 0.09391(19) 0.78792(16) 0.0419(7) Uani 1 1 d . . .
C2 C 0.5409(2) 0.23198(19) 0.82326(17) 0.0513(8) Uani 1 1 d . . .
C3 C 0.4682(3) 0.2600(2) 0.7760(2) 0.0639(10) Uani 1 1 d . . .
C4 C 0.4579(4) 0.3430(3) 0.7660(3) 0.0974(16) Uani 1 1 d . . .
H4 H 0.4107 0.3624 0.7338 0.117 Uiso 1 1 calc R . .
C5 C 0.5157(5) 0.3956(3) 0.8025(4) 0.113(2) Uani 1 1 d . . .
H5 H 0.5081 0.4502 0.7947 0.136 Uiso 1 1 calc R . .
C6 C 0.5839(4) 0.3683(3) 0.8499(3) 0.0972(16) Uani 1 1 d . . .
H6 H 0.6222 0.4047 0.8754 0.117 Uiso 1 1 calc R . .
C7 C 0.5987(3) 0.2870(2) 0.8615(2) 0.0673(10) Uani 1 1 d . . .
C8 C 0.3980(2) 0.2038(3) 0.7412(2) 0.0708(11) Uani 1 1 d . . .
H8 H 0.4215 0.1528 0.7332 0.085 Uiso 1 1 calc R . .
C9 C 0.3478(3) 0.1886(4) 0.7898(3) 0.0993(17) Uani 1 1 d . . .
H9A H 0.3184 0.2361 0.7937 0.149 Uiso 1 1 calc R . .
H9B H 0.3831 0.1740 0.8351 0.149 Uiso 1 1 calc R . .
H9C H 0.3101 0.1461 0.7716 0.149 Uiso 1 1 calc R . .
C10 C 0.3427(3) 0.2328(4) 0.6718(2) 0.1036(17) Uani 1 1 d . . .
H10A H 0.3063 0.1906 0.6496 0.155 Uiso 1 1 calc R . .
H10B H 0.3748 0.2485 0.6425 0.155 Uiso 1 1 calc R . .
H10C H 0.3116 0.2776 0.6793 0.155 Uiso 1 1 calc R . .
C11 C 0.6754(3) 0.2613(3) 0.9147(3) 0.0900(14) Uani 1 1 d . . .
H11 H 0.6784 0.2030 0.9120 0.108 Uiso 1 1 calc R . .
C12 C 0.7512(4) 0.2956(5) 0.8996(4) 0.154(3) Uani 1 1 d . . .
H12A H 0.7535 0.3522 0.9074 0.230 Uiso 1 1 calc R . .
H12B H 0.7481 0.2850 0.8520 0.230 Uiso 1 1 calc R . .
H12C H 0.7992 0.2711 0.9301 0.230 Uiso 1 1 calc R . .
C13 C 0.6743(4) 0.2821(5) 0.9878(3) 0.142(3) Uani 1 1 d . . .
H13A H 0.6739 0.3391 0.9927 0.213 Uiso 1 1 calc R . .
H13B H 0.7220 0.2606 1.0212 0.213 Uiso 1 1 calc R . .
H13C H 0.6265 0.2600 0.9956 0.213 Uiso 1 1 calc R . .
C14 C 0.5353(3) -0.05394(18) 0.77285(17) 0.0508(9) Uani 1 1 d . . .
C15 C 0.6061(2) -0.0957(2) 0.77922(18) 0.0544(9) Uani 1 1 d . . .
C16 C 0.6009(3) -0.1723(2) 0.7506(2) 0.0673(10) Uani 1 1 d . . .
H16 H 0.6484 -0.2005 0.7540 0.081 Uiso 1 1 calc R . .
C17 C 0.5273(3) -0.2063(2) 0.7178(2) 0.0763(12) Uani 1 1 d . . .
H17 H 0.5251 -0.2568 0.6982 0.092 Uiso 1 1 calc R . .
C18 C 0.4568(3) -0.1667(2) 0.7135(2) 0.0700(11) Uani 1 1 d . . .
H18 H 0.4070 -0.1912 0.6918 0.084 Uiso 1 1 calc R . .
C19 C 0.4581(2) -0.0906(2) 0.74093(18) 0.0552(9) Uani 1 1 d . . .
C20 C 0.6892(3) -0.0604(2) 0.8178(2) 0.0661(11) Uani 1 1 d . . .
H20 H 0.6839 -0.0022 0.8145 0.079 Uiso 1 1 calc R . .
C21 C 0.7136(3) -0.0823(4) 0.8952(3) 0.0989(16) Uani 1 1 d . . .
H21A H 0.7202 -0.1390 0.9002 0.148 Uiso 1 1 calc R . .
H21B H 0.6719 -0.0651 0.9146 0.148 Uiso 1 1 calc R . .
H21C H 0.7640 -0.0564 0.9193 0.148 Uiso 1 1 calc R . .
C22 C 0.7565(3) -0.0843(3) 0.7866(3) 0.0983(16) Uani 1 1 d . . .
H22A H 0.7745 -0.1375 0.8011 0.147 Uiso 1 1 calc R . .
H22B H 0.8015 -0.0480 0.8025 0.147 Uiso 1 1 calc R . .
H22C H 0.7358 -0.0823 0.7366 0.147 Uiso 1 1 calc R . .
C23 C 0.3781(3) -0.0485(2) 0.7337(2) 0.0706(11) Uani 1 1 d . . .
H23 H 0.3897 -0.0048 0.7678 0.085 Uiso 1 1 calc R . .
C24 C 0.3451(3) -0.0107(4) 0.6615(3) 0.1069(17) Uani 1 1 d . . .
H24A H 0.3311 -0.0519 0.6267 0.160 Uiso 1 1 calc R . .
H24B H 0.3859 0.0233 0.6530 0.160 Uiso 1 1 calc R . .
H24C H 0.2974 0.0202 0.6593 0.160 Uiso 1 1 calc R . .
C25 C 0.3145(3) -0.1010(4) 0.7498(3) 0.1110(19) Uani 1 1 d . . .
H25A H 0.3066 -0.1482 0.7214 0.167 Uiso 1 1 calc R . .
H25B H 0.2641 -0.0723 0.7400 0.167 Uiso 1 1 calc R . .
H25C H 0.3326 -0.1158 0.7982 0.167 Uiso 1 1 calc R . .
C26 C 0.6322(3) 0.1788(2) 0.7275(2) 0.0716(11) Uani 1 1 d . . .
H26A H 0.6377 0.2114 0.7686 0.086 Uiso 1 1 calc R . .
H26B H 0.6059 0.2111 0.6869 0.086 Uiso 1 1 calc R . .
C27 C 0.7146(2) 0.1570(2) 0.7252(2) 0.1013(19) Uani 1 1 d G . .
C28 C 0.7714(3) 0.1264(3) 0.7845(3) 0.162(4) Uani 1 1 d G . .
H28 H 0.7572 0.1191 0.8253 0.195 Uiso 1 1 calc R . .
C29 C 0.8492(3) 0.1069(3) 0.7830(4) 0.282(9) Uani 1 1 d G . .
H29 H 0.8872 0.0864 0.8227 0.339 Uiso 1 1 calc R . .
C30 C 0.8703(3) 0.1178(3) 0.7222(5) 0.292(11) Uani 1 1 d G . .
H30 H 0.9224 0.1048 0.7211 0.351 Uiso 1 1 calc R . .
C31 C 0.8136(4) 0.1484(3) 0.6628(4) 0.252(8) Uani 1 1 d G . .
H31 H 0.8277 0.1558 0.6221 0.303 Uiso 1 1 calc R . .
C32 C 0.7357(3) 0.1680(3) 0.6643(2) 0.177(4) Uani 1 1 d G . .
H32 H 0.6978 0.1884 0.6246 0.213 Uiso 1 1 calc R . .
C33 C 0.5700(3) 0.0527(2) 0.67338(19) 0.0621(10) Uani 1 1 d . . .
H33A H 0.5289 0.0140 0.6753 0.075 Uiso 1 1 calc R . .
H33B H 0.6211 0.0243 0.6815 0.075 Uiso 1 1 calc R . .
C34 C 0.5469(3) 0.0882(3) 0.6015(2) 0.0691(11) Uani 1 1 d . . .
C35 C 0.5842(4) 0.0632(3) 0.5538(3) 0.1018(19) Uani 1 1 d . . .
H35 H 0.6268 0.0268 0.5674 0.122 Uiso 1 1 calc R . .
C36 C 0.5595(7) 0.0911(7) 0.4858(5) 0.161(5) Uani 1 1 d . . .
H36 H 0.5852 0.0741 0.4537 0.193 Uiso 1 1 calc R . .
C37 C 0.4987(9) 0.1425(7) 0.4677(5) 0.194(7) Uani 1 1 d . . .
H37 H 0.4792 0.1589 0.4213 0.232 Uiso 1 1 calc R . .
C38 C 0.4646(6) 0.1712(6) 0.5130(5) 0.181(4) Uani 1 1 d . . .
H38 H 0.4247 0.2103 0.4992 0.217 Uiso 1 1 calc R . .
C39 C 0.4876(4) 0.1438(5) 0.5805(3) 0.122(2) Uani 1 1 d . . .
H39 H 0.4623 0.1636 0.6119 0.147 Uiso 1 1 calc R . .
C40 C 0.6690(2) 0.0054(3) 1.0748(2) 0.0608(9) Uani 1 1 d . . .
C41 C 0.7562(2) 0.0033(3) 1.1190(2) 0.0811(13) Uani 1 1 d . . .
H41A H 0.7587 -0.0123 1.1661 0.097 Uiso 1 1 calc R . .
H41B H 0.7790 0.0565 1.1213 0.097 Uiso 1 1 calc R . .
C42 C 0.8074(3) -0.0538(4) 1.0918(2) 0.0867(16) Uani 1 1 d . . .
C43 C 0.8782(3) -0.0275(5) 1.0781(3) 0.0990(17) Uani 1 1 d . . .
C44 C 0.9244(5) -0.0825(7) 1.0578(4) 0.149(3) Uani 1 1 d . . .
H44 H 0.9724 -0.0666 1.0497 0.179 Uiso 1 1 calc R . .
C45 C 0.9011(7) -0.1630(7) 1.0490(5) 0.177(5) Uani 1 1 d . . .
H45 H 0.9331 -0.1995 1.0342 0.212 Uiso 1 1 calc R . .
C46 C 0.8330(7) -0.1877(5) 1.0618(4) 0.167(4) Uani 1 1 d . . .
H46 H 0.8178 -0.2411 1.0565 0.201 Uiso 1 1 calc R . .
C47 C 0.7859(4) -0.1330(4) 1.0829(3) 0.1149(19) Uani 1 1 d . . .
H47 H 0.7383 -0.1500 1.0913 0.138 Uiso 1 1 calc R . .
C48 C 0.8541(5) 0.1009(5) 1.0236(4) 0.145(3) Uani 1 1 d . . .
H48A H 0.8661 0.0799 0.9833 0.218 Uiso 1 1 calc R . .
H48B H 0.8708 0.1557 1.0301 0.218 Uiso 1 1 calc R . .
H48C H 0.7966 0.0972 1.0168 0.218 Uiso 1 1 calc R . .
C49 C 0.9862(4) 0.0740(6) 1.1080(5) 0.184(4) Uani 1 1 d . . .
H49A H 1.0109 0.0512 1.1533 0.276 Uiso 1 1 calc R . .
H49B H 0.9937 0.1308 1.1104 0.276 Uiso 1 1 calc R . .
H49C H 1.0112 0.0520 1.0754 0.276 Uiso 1 1 calc R . .
C50 C 0.4773(2) 0.1571(2) 1.0294(2) 0.0578(9) Uani 1 1 d . . .
C51 C 0.4500(3) 0.2138(2) 1.0752(2) 0.0813(13) Uani 1 1 d . . .
H51A H 0.3918 0.2218 1.0550 0.098 Uiso 1 1 calc R . .
H51B H 0.4586 0.1885 1.1203 0.098 Uiso 1 1 calc R . .
C52 C 0.4886(3) 0.2919(3) 1.0871(2) 0.0797(14) Uani 1 1 d . . .
C53 C 0.4647(3) 0.3639(3) 1.0632(3) 0.0811(13) Uani 1 1 d . . .
C54 C 0.5018(5) 0.4333(3) 1.0815(3) 0.109(2) Uani 1 1 d . . .
H54 H 0.4782 0.4813 1.0623 0.131 Uiso 1 1 calc R . .
C55 C 0.5817(5) 0.4301(5) 1.1333(5) 0.144(3) Uani 1 1 d . . .
H55 H 0.6137 0.4756 1.1465 0.173 Uiso 1 1 calc R . .
C56 C 0.6067(5) 0.3596(6) 1.1605(5) 0.149(3) Uani 1 1 d . . .
H56 H 0.6554 0.3573 1.1968 0.179 Uiso 1 1 calc R . .
C57 C 0.5682(4) 0.2940(5) 1.1404(3) 0.120(2) Uani 1 1 d . . .
H57 H 0.5917 0.2463 1.1603 0.144 Uiso 1 1 calc R . .
C58 C 0.3416(5) 0.4422(4) 1.0087(4) 0.137(3) Uani 1 1 d . . .
H58A H 0.3647 0.4810 0.9851 0.206 Uiso 1 1 calc R . .
H58B H 0.3490 0.4593 1.0558 0.206 Uiso 1 1 calc R . .
H58C H 0.2844 0.4366 0.9847 0.206 Uiso 1 1 calc R . .
C59 C 0.3805(5) 0.3416(4) 0.9402(4) 0.158(3) Uani 1 1 d . . .
H59A H 0.3254 0.3412 0.9099 0.237 Uiso 1 1 calc R . .
H59B H 0.4031 0.2889 0.9425 0.237 Uiso 1 1 calc R . .
H59C H 0.4123 0.3780 0.9224 0.237 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
La1 O4 2.404(3) . ?
La1 O2 2.419(3) . ?
La1 O3 2.447(2) . ?
La1 O1 2.478(2) . ?
La1 N1 2.496(3) . ?
La1 N2 2.500(2) . ?
La1 O3 2.803(3) 3_657 ?
La1 C1 2.987(3) . ?
La1 C50 3.024(4) . ?
La1 La1 3.9484(5) 3_657 ?
O1 C50 1.237(4) . ?
O2 C40 1.256(5) . ?
O3 C50 1.272(4) 3_657 ?
O3 La1 2.803(3) 3_657 ?
O4 C40 1.260(5) 3_657 ?
N1 C1 1.347(4) . ?
N1 C2 1.418(4) . ?
N2 C1 1.340(4) . ?
N2 C14 1.428(4) . ?
N3 C1 1.375(4) . ?
N3 C33 1.455(4) . ?
N3 C26 1.477(4) . ?
N4 C43 1.424(8) . ?
N4 C48 1.446(8) . ?
N4 C49 1.487(8) . ?
N5 C58 1.441(7) . ?
N5 C59 1.448(8) . ?
N5 C53 1.511(7) . ?
C2 C7 1.403(5) . ?
C2 C3 1.403(5) . ?
C3 C4 1.409(6) . ?
C3 C8 1.524(6) . ?
C4 C5 1.366(8) . ?
C5 C6 1.348(8) . ?
C6 C7 1.392(6) . ?
C7 C11 1.489(6) . ?
C8 C9 1.510(6) . ?
C8 C10 1.511(6) . ?
C11 C13 1.515(7) . ?
C11 C12 1.539(7) . ?
C14 C15 1.379(5) . ?
C14 C19 1.429(5) . ?
C15 C16 1.397(5) . ?
C15 C20 1.525(6) . ?
C16 C17 1.364(6) . ?
C17 C18 1.363(6) . ?
C18 C19 1.387(5) . ?
C19 C23 1.516(6) . ?
C20 C21 1.527(7) . ?
C20 C22 1.530(6) . ?
C23 C25 1.514(6) . ?
C23 C24 1.527(7) . ?
C26 C27 1.481(5) . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C33 C34 1.500(5) . ?
C34 C39 1.352(8) . ?
C34 C35 1.371(6) . ?
C35 C36 1.383(11) . ?
C36 C37 1.320(15) . ?
C37 C38 1.315(15) . ?
C38 C39 1.371(9) . ?
C40 O4 1.260(5) 3_657 ?
C40 C41 1.495(5) . ?
C41 C42 1.513(6) . ?
C42 C47 1.376(8) . ?
C42 C43 1.400(8) . ?
C43 C44 1.359(9) . ?
C44 C45 1.403(13) . ?
C45 C46 1.341(13) . ?
C46 C47 1.373(10) . ?
C50 O3 1.272(4) 3_657 ?
C50 C51 1.495(5) . ?
C51 C52 1.453(6) . ?
C52 C53 1.319(6) . ?
C52 C57 1.461(7) . ?
C53 C54 1.325(7) . ?
C54 C55 1.453(10) . ?
C55 C56 1.318(10) . ?
C56 C57 1.285(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 La1 O2 137.40(9) . . ?
O4 La1 O3 74.65(9) . . ?
O2 La1 O3 77.83(9) . . ?
O4 La1 O1 84.07(10) . . ?
O2 La1 O1 90.10(10) . . ?
O3 La1 O1 130.83(8) . . ?
O4 La1 N1 114.38(9) . . ?
O2 La1 N1 106.94(9) . . ?
O3 La1 N1 144.68(8) . . ?
O1 La1 N1 84.48(8) . . ?
O4 La1 N2 98.01(9) . . ?
O2 La1 N2 115.40(9) . . ?
O3 La1 N2 92.96(9) . . ?
O1 La1 N2 134.19(9) . . ?
N1 La1 N2 52.83(8) . . ?
O4 La1 O3 69.62(9) . 3_657 ?
O2 La1 O3 75.18(9) . 3_657 ?
O3 La1 O3 82.69(8) . 3_657 ?
O1 La1 O3 48.22(8) . 3_657 ?
N1 La1 O3 132.62(8) . 3_657 ?
N2 La1 O3 167.56(8) . 3_657 ?
O4 La1 C1 109.87(9) . . ?
O2 La1 C1 111.70(9) . . ?
O3 La1 C1 118.48(9) . . ?
O1 La1 C1 110.33(9) . . ?
N1 La1 C1 26.56(9) . . ?
N2 La1 C1 26.41(9) . . ?
O3 La1 C1 158.39(9) 3_657 . ?
O4 La1 C50 75.38(10) . . ?
O2 La1 C50 82.76(10) . . ?
O3 La1 C50 107.45(9) . . ?
O1 La1 C50 23.39(8) . . ?
N1 La1 C50 107.86(9) . . ?
N2 La1 C50 155.55(9) . . ?
O3 La1 C50 24.84(8) 3_657 . ?
C1 La1 C50 133.63(9) . . ?
O4 La1 La1 65.71(6) . 3_657 ?
O2 La1 La1 71.81(7) . 3_657 ?
O3 La1 La1 44.75(6) . 3_657 ?
O1 La1 La1 86.12(6) . 3_657 ?
N1 La1 La1 170.52(6) . 3_657 ?
N2 La1 La1 136.48(6) . 3_657 ?
O3 La1 La1 37.94(5) 3_657 3_657 ?
C1 La1 La1 162.84(6) . 3_657 ?
C50 La1 La1 62.73(7) . 3_657 ?
C50 O1 La1 104.0(2) . . ?
C40 O2 La1 133.7(3) . . ?
C50 O3 La1 173.6(2) 3_657 . ?
C50 O3 La1 87.4(2) 3_657 3_657 ?
La1 O3 La1 97.31(8) . 3_657 ?
C40 O4 La1 145.3(2) 3_657 . ?
C1 N1 C2 125.5(3) . . ?
C1 N1 La1 97.47(19) . . ?
C2 N1 La1 132.6(2) . . ?
C1 N2 C14 130.0(3) . . ?
C1 N2 La1 97.52(19) . . ?
C14 N2 La1 130.2(2) . . ?
C1 N3 C33 122.5(3) . . ?
C1 N3 C26 121.1(3) . . ?
C33 N3 C26 114.6(3) . . ?
C43 N4 C48 112.9(5) . . ?
C43 N4 C49 115.1(6) . . ?
C48 N4 C49 112.1(7) . . ?
C58 N5 C59 112.2(5) . . ?
C58 N5 C53 112.2(5) . . ?
C59 N5 C53 114.2(5) . . ?
N2 C1 N1 111.6(3) . . ?
N2 C1 N3 124.9(3) . . ?
N1 C1 N3 123.5(3) . . ?
N2 C1 La1 56.07(15) . . ?
N1 C1 La1 55.97(16) . . ?
N3 C1 La1 174.3(2) . . ?
C7 C2 C3 119.4(3) . . ?
C7 C2 N1 119.6(3) . . ?
C3 C2 N1 120.9(3) . . ?
C2 C3 C4 118.4(4) . . ?
C2 C3 C8 121.7(3) . . ?
C4 C3 C8 119.7(4) . . ?
C5 C4 C3 121.4(5) . . ?
C6 C5 C4 119.8(5) . . ?
C5 C6 C7 121.8(5) . . ?
C6 C7 C2 119.2(4) . . ?
C6 C7 C11 118.7(4) . . ?
C2 C7 C11 122.1(4) . . ?
C9 C8 C10 109.0(4) . . ?
C9 C8 C3 109.7(4) . . ?
C10 C8 C3 114.6(4) . . ?
C7 C11 C13 111.1(5) . . ?
C7 C11 C12 111.9(5) . . ?
C13 C11 C12 111.4(5) . . ?
C15 C14 N2 123.8(3) . . ?
C15 C14 C19 120.0(3) . . ?
N2 C14 C19 115.7(3) . . ?
C14 C15 C16 118.9(4) . . ?
C14 C15 C20 121.1(3) . . ?
C16 C15 C20 120.0(4) . . ?
C17 C16 C15 121.1(4) . . ?
C18 C17 C16 120.5(4) . . ?
C17 C18 C19 121.0(4) . . ?
C18 C19 C14 118.3(4) . . ?
C18 C19 C23 119.1(4) . . ?
C14 C19 C23 122.6(3) . . ?
C15 C20 C21 110.5(4) . . ?
C15 C20 C22 113.6(4) . . ?
C21 C20 C22 110.2(4) . . ?
C25 C23 C19 113.8(4) . . ?
C25 C23 C24 111.1(4) . . ?
C19 C23 C24 110.4(4) . . ?
N3 C26 C27 114.9(3) . . ?
C28 C27 C32 120.0 . . ?
C28 C27 C26 119.7(3) . . ?
C32 C27 C26 120.3(3) . . ?
C27 C28 C29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C29 C30 C31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C31 C32 C27 120.0 . . ?
N3 C33 C34 114.5(3) . . ?
C39 C34 C35 117.5(5) . . ?
C39 C34 C33 121.9(4) . . ?
C35 C34 C33 120.5(5) . . ?
C34 C35 C36 121.3(8) . . ?
C37 C36 C35 118.2(10) . . ?
C38 C37 C36 122.1(10) . . ?
C37 C38 C39 120.5(10) . . ?
C34 C39 C38 120.2(7) . . ?
O2 C40 O4 123.0(3) . 3_657 ?
O2 C40 C41 119.2(4) . . ?
O4 C40 C41 117.7(4) 3_657 . ?
C40 C41 C42 113.1(4) . . ?
C47 C42 C43 119.7(6) . . ?
C47 C42 C41 119.5(5) . . ?
C43 C42 C41 120.8(6) . . ?
C44 C43 C42 118.0(8) . . ?
C44 C43 N4 123.1(7) . . ?
C42 C43 N4 118.9(5) . . ?
C43 C44 C45 121.3(9) . . ?
C46 C45 C44 120.3(9) . . ?
C45 C46 C47 119.2(10) . . ?
C46 C47 C42 121.5(8) . . ?
O1 C50 O3 120.4(3) . 3_657 ?
O1 C50 C51 121.1(3) . . ?
O3 C50 C51 118.5(3) 3_657 . ?
O1 C50 La1 52.66(18) . . ?
O3 C50 La1 67.77(19) 3_657 . ?
C51 C50 La1 173.1(3) . . ?
C52 C51 C50 117.4(4) . . ?
C53 C52 C51 133.4(5) . . ?
C53 C52 C57 111.4(5) . . ?
C51 C52 C57 115.0(5) . . ?
C52 C53 C54 129.2(6) . . ?
C52 C53 N5 114.2(5) . . ?
C54 C53 N5 116.6(5) . . ?
C53 C54 C55 116.0(6) . . ?
C56 C55 C54 116.7(7) . . ?
C57 C56 C55 124.3(8) . . ?
C56 C57 C52 122.2(7) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.073
####################################################################### 
# 
# 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_a20301b
_database_code_depnum_ccdc_archive 'CCDC 893571'
_audit_update_record             
;
2017-04-05 deposited with the CCDC.
2017-05-23 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            'C57 H72 Lu N5'
_chemical_formula_weight         1002.16

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'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

_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_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.001 1393 303 ' '
2 0.017 0.500 0.017 7 0 ' '
3 0.017 0.517 0.517 7 0 ' '
4 0.150 0.317 0.350 7 0 ' '
5 0.150 0.833 0.850 7 0 ' '
6 0.333 0.667 0.007 1374 301 ' '
7 0.167 0.817 0.317 7 0 ' '
8 0.167 0.851 0.351 7 0 ' '
9 0.167 0.350 0.817 7 0 ' '
10 0.167 0.315 0.851 7 0 ' '
11 0.185 0.351 0.315 7 0 ' '
12 0.185 0.833 0.815 7 0 ' '
13 0.317 0.150 0.150 7 0 ' '
14 0.317 0.167 0.650 7 0 ' '
15 0.351 0.185 0.185 7 0 ' '
16 0.351 0.167 0.685 7 0 ' '
17 0.483 0.983 0.017 7 0 ' '
18 0.483 0.500 0.517 7 0 ' '
19 0.500 0.517 0.017 7 0 ' '
20 0.667 0.333 0.173 1374 301 ' '
21 0.500 0.017 0.483 7 0 ' '
22 0.500 0.982 0.518 6 0 ' '
23 0.500 0.482 0.982 6 0 ' '
24 0.518 0.500 0.482 6 0 ' '
25 0.518 0.018 0.982 6 0 ' '
26 0.650 0.833 0.317 7 0 ' '
27 0.650 0.817 0.817 7 0 ' '
28 0.685 0.833 0.351 7 0 ' '
29 0.685 0.851 0.851 7 0 ' '
30 0.817 0.167 0.183 7 0 ' '
31 0.817 0.650 0.683 7 0 ' '
32 0.833 0.683 0.150 7 0 ' '
33 0.833 0.649 0.185 7 0 ' '
34 0.833 0.150 0.650 7 0 ' '
35 0.833 0.185 0.685 7 0 ' '
36 0.851 0.167 0.149 7 0 ' '
37 0.851 0.685 0.649 7 0 ' '
38 0.982 0.482 0.482 6 0 ' '
39 0.982 0.500 0.982 6 0 ' '
_platon_squeeze_details          
;
;


loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   24.986(7)
_cell_length_b                   24.986(7)
_cell_length_c                   47.359(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     25605(15)
_cell_formula_units_Z            18
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1013
_cell_measurement_theta_min      2.527
_cell_measurement_theta_max      27.129

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_F_000             9360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.771
_shelx_estimated_absorpt_T_min   0.666
_shelx_estimated_absorpt_T_max   0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.508661
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27469
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_theta_min         1.630
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5296
_reflns_number_gt                4323
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0643P)²+10.1628P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5296
_refine_ls_number_parameters     292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0948
_refine_ls_wR_factor_gt          0.0903
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_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
Lu1 Lu 0.66011(2) -0.00655(2) 0.4167 0.04093(9) Uani 1 2 d S T P . .
N1 N 0.74044(11) 0.07622(12) 0.39332(5) 0.0466(6) Uani 1 1 d . . . . .
N2 N 0.82817(14) 0.16151(14) 0.4167 0.0502(9) Uani 1 2 d S T P . .
N3 N 0.58409(12) -0.04404(14) 0.37351(6) 0.0567(7) Uani 1 1 d . . . . .
C1 C 0.77303(17) 0.10636(17) 0.4167 0.0436(10) Uani 1 2 d S T P . .
C2 C 0.86593(15) 0.18856(17) 0.39097(7) 0.0590(9) Uani 1 1 d . . . . .
H2A H 0.8611 0.2230 0.3849 0.071 Uiso 1 1 calc R U . . .
H2B H 0.8496 0.1577 0.3761 0.071 Uiso 1 1 calc R U . . .
C3 C 0.93335(16) 0.21082(19) 0.39404(7) 0.0651(10) Uani 1 1 d . . . . .
C4 C 0.9551(2) 0.1718(3) 0.40080(10) 0.0982(15) Uani 1 1 d . . . . .
H4 H 0.9275 0.1304 0.4046 0.118 Uiso 1 1 calc R U . . .
C5 C 1.0191(3) 0.1942(4) 0.40202(13) 0.127(2) Uani 1 1 d . . . . .
H5 H 1.0339 0.1677 0.4063 0.153 Uiso 1 1 calc R U . . .
C6 C 1.0597(2) 0.2561(4) 0.39678(12) 0.138(3) Uani 1 1 d . . . . .
H6 H 1.1021 0.2717 0.3980 0.165 Uiso 1 1 calc R U . . .
C7 C 1.0378(2) 0.2933(3) 0.39005(11) 0.133(3) Uani 1 1 d . . . . .
H7 H 1.0653 0.3349 0.3865 0.160 Uiso 1 1 calc R U . . .
C8 C 0.97626(18) 0.2717(2) 0.38832(8) 0.0916(15) Uani 1 1 d . . . . .
H8 H 0.9625 0.2987 0.3831 0.110 Uiso 1 1 calc R U . . .
C9 C 0.74835(14) 0.09651(17) 0.36454(7) 0.0553(9) Uani 1 1 d . . . . .
C10 C 0.76067(16) 0.0610(2) 0.34467(7) 0.0673(11) Uani 1 1 d . . . . .
C11 C 0.7609(2) 0.0752(3) 0.31606(9) 0.1000(17) Uani 1 1 d . . . . .
H11 H 0.7691 0.0531 0.3026 0.120 Uiso 1 1 calc R U . . .
C12 C 0.7494(3) 0.1203(3) 0.30731(10) 0.113(2) Uani 1 1 d . . . . .
H12 H 0.7494 0.1283 0.2881 0.135 Uiso 1 1 calc R U . . .
C13 C 0.7380(2) 0.1537(2) 0.32640(10) 0.0917(16) Uani 1 1 d . . . . .
H13 H 0.7299 0.1841 0.3199 0.110 Uiso 1 1 calc R U . . .
C14 C 0.73798(16) 0.14412(18) 0.35538(8) 0.0651(10) Uani 1 1 d . . . . .
C15 C 0.7745(2) 0.0113(2) 0.35397(9) 0.0831(13) Uani 1 1 d . . . . .
H15 H 0.7465 -0.0101 0.3698 0.100 Uiso 1 1 calc R U . . .
C16 C 0.8388(3) 0.0376(3) 0.36553(15) 0.150(3) Uani 1 1 d . . . . .
H16A H 0.8682 0.0622 0.3513 0.225 Uiso 1 1 calc R U . . .
H16B H 0.8456 0.0045 0.3710 0.225 Uiso 1 1 calc R U . . .
H16C H 0.8436 0.0629 0.3817 0.225 Uiso 1 1 calc R U . . .
C17 C 0.7626(2) -0.0382(3) 0.33227(11) 0.118(2) Uani 1 1 d . . . . .
H17A H 0.7940 -0.0211 0.3179 0.177 Uiso 1 1 calc R U . . .
H17B H 0.7228 -0.0526 0.3238 0.177 Uiso 1 1 calc R U . . .
H17C H 0.7636 -0.0720 0.3413 0.177 Uiso 1 1 calc R U . . .
C18 C 0.7286(2) 0.18539(19) 0.37556(10) 0.0760(12) Uani 1 1 d . . . . .
H18 H 0.7464 0.1837 0.3937 0.091 Uiso 1 1 calc R U . . .
C19 C 0.6607(3) 0.1645(3) 0.38070(13) 0.1152(19) Uani 1 1 d . . . . .
H19A H 0.6409 0.1625 0.3630 0.173 Uiso 1 1 calc R U . . .
H19B H 0.6576 0.1935 0.3929 0.173 Uiso 1 1 calc R U . . .
H19C H 0.6407 0.1244 0.3894 0.173 Uiso 1 1 calc R U . . .
C20 C 0.7614(3) 0.2535(2) 0.36620(13) 0.124(2) Uani 1 1 d . . . . .
H20A H 0.8037 0.2668 0.3617 0.186 Uiso 1 1 calc R U . . .
H20B H 0.7598 0.2785 0.3812 0.186 Uiso 1 1 calc R U . . .
H20C H 0.7411 0.2576 0.3498 0.186 Uiso 1 1 calc R U . . .
C21 C 0.57322(16) 0.00766(17) 0.42453(8) 0.0595(9) Uani 1 1 d . . . . .
H21A H 0.5683 0.0131 0.4444 0.071 Uiso 1 1 calc R U . . .
H21B H 0.5776 0.0432 0.4142 0.071 Uiso 1 1 calc R U . . .
C22 C 0.52101(16) -0.04970(18) 0.41387(8) 0.0622(9) Uani 1 1 d . . . . .
C23 C 0.52599(15) -0.07791(17) 0.38905(8) 0.0609(9) Uani 1 1 d . . . . .
C24 C 0.4787(2) -0.1335(2) 0.38011(12) 0.0985(16) Uani 1 1 d . . . . .
H24 H 0.4822 -0.1508 0.3633 0.118 Uiso 1 1 calc R U . . .
C25 C 0.4244(2) -0.1643(3) 0.39647(14) 0.128(2) Uani 1 1 d . . . . .
H25 H 0.3924 -0.2027 0.3908 0.154 Uiso 1 1 calc R U . . .
C26 C 0.4192(2) -0.1375(3) 0.42070(13) 0.120(2) Uani 1 1 d . . . . .
H26 H 0.3832 -0.1575 0.4314 0.144 Uiso 1 1 calc R U . . .
C27 C 0.46571(19) -0.0823(2) 0.42918(10) 0.0867(13) Uani 1 1 d . . . . .
H27 H 0.4611 -0.0651 0.4458 0.104 Uiso 1 1 calc R U . . .
C28 C 0.58212(18) 0.0045(2) 0.35612(8) 0.0782(12) Uani 1 1 d . . . . .
H28A H 0.5514 -0.0146 0.3417 0.117 Uiso 1 1 calc R U . . .
H28B H 0.6218 0.0301 0.3476 0.117 Uiso 1 1 calc R U . . .
H28C H 0.5720 0.0294 0.3679 0.117 Uiso 1 1 calc R U . . .
C29 C 0.59598(19) -0.0826(2) 0.35387(8) 0.0770(12) Uani 1 1 d . . . . .
H29A H 0.5939 -0.1170 0.3639 0.116 Uiso 1 1 calc R U . . .
H29B H 0.6363 -0.0584 0.3457 0.116 Uiso 1 1 calc R U . . .
H29C H 0.5654 -0.0977 0.3392 0.116 Uiso 1 1 calc R 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
Lu1 N1 2.319(3) 10_545 ?
Lu1 N1 2.319(3) . ?
Lu1 C21 2.398(4) 10_545 ?
Lu1 C21 2.398(4) . ?
Lu1 N3 2.624(3) . ?
Lu1 N3 2.624(3) 10_545 ?
N1 C1 1.356(3) . ?
N1 C9 1.433(4) . ?
N2 C1 1.378(5) . ?
N2 C2 1.480(4) 10_545 ?
N2 C2 1.480(4) . ?
N3 C23 1.462(4) . ?
N3 C29 1.473(5) . ?
N3 C28 1.487(5) . ?
C1 N1 1.356(3) 10_545 ?
C2 C3 1.494(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.371(6) . ?
C3 C8 1.381(6) . ?
C4 C5 1.405(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.332(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.354(6) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C14 1.407(5) . ?
C9 C10 1.429(5) . ?
C10 C11 1.400(6) . ?
C10 C15 1.511(6) . ?
C11 C12 1.360(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.353(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.393(5) . ?
C13 H13 0.9300 . ?
C14 C18 1.508(6) . ?
C15 C16 1.502(6) . ?
C15 C17 1.518(6) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.525(7) . ?
C18 C20 1.538(6) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.463(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.404(5) . ?
C22 C23 1.408(5) . ?
C23 C24 1.364(6) . ?
C24 C25 1.410(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.368(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.346(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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
N1 Lu1 N1 57.04(11) 10_545 . ?
N1 Lu1 C21 112.70(11) 10_545 10_545 ?
N1 Lu1 C21 106.24(11) . 10_545 ?
N1 Lu1 C21 106.23(11) 10_545 . ?
N1 Lu1 C21 112.70(11) . . ?
C21 Lu1 C21 135.49(18) 10_545 . ?
N1 Lu1 N3 148.61(9) 10_545 . ?
N1 Lu1 N3 95.52(9) . . ?
C21 Lu1 N3 87.97(11) 10_545 . ?
C21 Lu1 N3 68.05(11) . . ?
N1 Lu1 N3 95.52(9) 10_545 10_545 ?
N1 Lu1 N3 148.61(9) . 10_545 ?
C21 Lu1 N3 68.05(11) 10_545 10_545 ?
C21 Lu1 N3 87.96(11) . 10_545 ?
N3 Lu1 N3 114.57(13) . 10_545 ?
C1 N1 C9 129.8(3) . . ?
C1 N1 Lu1 96.8(2) . . ?
C9 N1 Lu1 132.36(19) . . ?
C1 N2 C2 123.17(18) . 10_545 ?
C1 N2 C2 123.17(17) . . ?
C2 N2 C2 113.7(4) 10_545 . ?
C23 N3 C29 113.9(3) . . ?
C23 N3 C28 108.8(3) . . ?
C29 N3 C28 106.5(3) . . ?
C23 N3 Lu1 98.4(2) . . ?
C29 N3 Lu1 112.2(2) . . ?
C28 N3 Lu1 117.0(2) . . ?
N1 C1 N1 109.4(4) 10_545 . ?
N1 C1 N2 125.29(19) 10_545 . ?
N1 C1 N2 125.29(19) . . ?
N2 C2 C3 115.6(3) . . ?
N2 C2 H2A 108.4 . . ?
C3 C2 H2A 108.4 . . ?
N2 C2 H2B 108.4 . . ?
C3 C2 H2B 108.4 . . ?
H2A C2 H2B 107.4 . . ?
C4 C3 C8 117.7(4) . . ?
C4 C3 C2 122.2(4) . . ?
C8 C3 C2 120.1(4) . . ?
C3 C4 C5 120.2(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.4(6) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C7 C6 C5 119.6(5) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 121.2(6) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C3 121.9(6) . . ?
C7 C8 H8 119.0 . . ?
C3 C8 H8 119.0 . . ?
C14 C9 C10 120.7(3) . . ?
C14 C9 N1 122.8(3) . . ?
C10 C9 N1 116.2(3) . . ?
C11 C10 C9 117.0(5) . . ?
C11 C10 C15 121.1(4) . . ?
C9 C10 C15 121.8(3) . . ?
C12 C11 C10 122.0(5) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C13 C12 C11 120.3(5) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 122.3(5) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C13 C14 C9 117.7(4) . . ?
C13 C14 C18 119.6(4) . . ?
C9 C14 C18 122.7(3) . . ?
C16 C15 C10 112.3(4) . . ?
C16 C15 C17 109.5(4) . . ?
C10 C15 C17 116.1(4) . . ?
C16 C15 H15 106.1 . . ?
C10 C15 H15 106.1 . . ?
C17 C15 H15 106.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 C19 113.2(4) . . ?
C14 C18 C20 113.2(4) . . ?
C19 C18 C20 108.1(4) . . ?
C14 C18 H18 107.3 . . ?
C19 C18 H18 107.3 . . ?
C20 C18 H18 107.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Lu1 103.4(2) . . ?
C22 C21 H21A 111.1 . . ?
Lu1 C21 H21A 111.1 . . ?
C22 C21 H21B 111.1 . . ?
Lu1 C21 H21B 111.1 . . ?
H21A C21 H21B 109.1 . . ?
C27 C22 C23 116.6(4) . . ?
C27 C22 C21 121.8(4) . . ?
C23 C22 C21 121.3(3) . . ?
C24 C23 C22 121.3(4) . . ?
C24 C23 N3 122.5(4) . . ?
C22 C23 N3 116.2(3) . . ?
C23 C24 C25 119.6(5) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 119.6(5) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C27 C26 C25 120.5(5) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C22 122.4(5) . . ?
C26 C27 H27 118.8 . . ?
C22 C27 H27 118.8 . . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 H29A 109.5 . . ?
N3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_refine_diff_density_max         1.154
_refine_diff_density_min         -1.325
_refine_diff_density_rms         0.075

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

data_mo_51130aa
_database_code_depnum_ccdc_archive 'CCDC 1541968'
_audit_update_record             
;
2017-04-04 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H72 N5 O4 Y'
_chemical_formula_weight         1004.13

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 1.000 491 76 ' '
2 0.195 0.984 0.743 14 1 ' '
3 0.805 0.016 0.257 14 1 ' '
_platon_squeeze_details          
; 
;


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.041(5)
_cell_length_b                   16.053(6)
_cell_length_c                   16.979(11)
_cell_angle_alpha                103.789(10)
_cell_angle_beta                 104.711(10)
_cell_angle_gamma                112.479(7)
_cell_volume                     2945(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5587
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.08

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6821
_exptl_absorpt_correction_T_max  0.8042
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16741
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_sigmaI/netI    0.1255
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         25.05
_reflns_number_total             10159
_reflns_number_gt                6496
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1200P)²+0.5309P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10159
_refine_ls_number_parameters     634
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0819
_refine_ls_wR_factor_ref         0.2282
_refine_ls_wR_factor_gt          0.2077
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.53189(5) 0.94927(4) 0.58462(4) 0.02557(19) Uani 1 1 d . . .
O1 O 0.6392(4) 0.9329(3) 0.5011(3) 0.0362(10) Uani 1 1 d . . .
O2 O 0.6166(4) 1.0104(3) 0.4112(3) 0.0378(10) Uani 1 1 d . . .
O3 O 0.6102(3) 1.1018(3) 0.5862(3) 0.0353(10) Uani 1 1 d . . .
O4 O 0.6198(4) 1.2024(3) 0.5183(3) 0.0428(11) Uani 1 1 d . . .
N1 N 0.5268(4) 0.8554(3) 0.6697(3) 0.0282(11) Uani 1 1 d . . .
N2 N 0.6857(4) 0.9997(3) 0.7209(3) 0.0284(11) Uani 1 1 d . . .
N3 N 0.6879(4) 0.8970(3) 0.8038(3) 0.0375(12) Uani 1 1 d . . .
N4 N 0.6516(6) 0.7433(4) 0.2820(4) 0.0569(16) Uani 1 1 d . . .
N5 N 0.7567(6) 1.4522(4) 0.7711(5) 0.0677(19) Uani 1 1 d . . .
C1 C 0.6347(5) 0.9172(4) 0.7346(3) 0.0266(12) Uani 1 1 d . . .
C2 C 0.7720(5) 1.0941(4) 0.7881(4) 0.0317(14) Uani 1 1 d . . .
C3 C 0.8834(6) 1.1440(4) 0.7798(4) 0.0431(17) Uani 1 1 d . . .
C4 C 0.9624(6) 1.2375(5) 0.8402(5) 0.0519(19) Uani 1 1 d . . .
H4 H 1.0345 1.2717 0.8349 0.062 Uiso 1 1 calc R . .
C5 C 0.9388(8) 1.2811(5) 0.9067(5) 0.069(3) Uani 1 1 d . . .
H5 H 0.9953 1.3433 0.9471 0.083 Uiso 1 1 calc R . .
C6 C 0.8323(8) 1.2343(5) 0.9148(5) 0.063(2) Uani 1 1 d . . .
H6 H 0.8161 1.2662 0.9597 0.076 Uiso 1 1 calc R . .
C7 C 0.7466(6) 1.1391(4) 0.8571(4) 0.0387(15) Uani 1 1 d . . .
C8 C 0.9173(6) 1.0984(5) 0.7091(5) 0.0456(17) Uani 1 1 d . . .
H8 H 0.8541 1.0309 0.6764 0.055 Uiso 1 1 calc R . .
C9 C 1.0371(7) 1.0972(6) 0.7471(6) 0.072(2) Uani 1 1 d . . .
H9A H 1.1019 1.1625 0.7730 0.109 Uiso 1 1 calc R . .
H9B H 1.0491 1.0591 0.7008 0.109 Uiso 1 1 calc R . .
H9C H 1.0347 1.0691 0.7910 0.109 Uiso 1 1 calc R . .
C10 C 0.9241(7) 1.1510(6) 0.6440(5) 0.062(2) Uani 1 1 d . . .
H10A H 0.8490 1.1509 0.6200 0.093 Uiso 1 1 calc R . .
H10B H 0.9401 1.1180 0.5973 0.093 Uiso 1 1 calc R . .
H10C H 0.9874 1.2169 0.6741 0.093 Uiso 1 1 calc R . .
C11 C 0.6279(7) 1.0921(5) 0.8655(5) 0.0505(18) Uani 1 1 d . . .
H11 H 0.5957 1.0215 0.8386 0.061 Uiso 1 1 calc R . .
C12 C 0.5357(9) 1.1184(8) 0.8162(6) 0.088(3) Uani 1 1 d . . .
H12A H 0.5634 1.1869 0.8424 0.132 Uiso 1 1 calc R . .
H12B H 0.4597 1.0832 0.8196 0.132 Uiso 1 1 calc R . .
H12C H 0.5265 1.1013 0.7557 0.132 Uiso 1 1 calc R . .
C13 C 0.6316(8) 1.1156(6) 0.9589(5) 0.067(2) Uani 1 1 d . . .
H13A H 0.6930 1.1056 0.9939 0.101 Uiso 1 1 calc R . .
H13B H 0.5551 1.0737 0.9580 0.101 Uiso 1 1 calc R . .
H13C H 0.6492 1.1821 0.9836 0.101 Uiso 1 1 calc R . .
C14 C 0.4488(5) 0.7554(4) 0.6509(4) 0.0307(13) Uani 1 1 d . . .
C15 C 0.4723(6) 0.6828(5) 0.6142(5) 0.0464(17) Uani 1 1 d . . .
C16 C 0.3896(7) 0.5851(5) 0.5917(6) 0.066(2) Uani 1 1 d . . .
H16 H 0.4026 0.5350 0.5638 0.079 Uiso 1 1 calc R . .
C17 C 0.2869(7) 0.5646(5) 0.6124(6) 0.069(2) Uani 1 1 d . . .
H17 H 0.2346 0.5009 0.6023 0.082 Uiso 1 1 calc R . .
C18 C 0.2645(7) 0.6372(5) 0.6468(5) 0.060(2) Uani 1 1 d . . .
H18 H 0.1938 0.6217 0.6568 0.071 Uiso 1 1 calc R . .
C19 C 0.3428(6) 0.7348(5) 0.6680(5) 0.0446(16) Uani 1 1 d . . .
C20 C 0.5801(7) 0.7004(5) 0.5857(5) 0.0538(19) Uani 1 1 d . . .
H20 H 0.6350 0.7705 0.6131 0.065 Uiso 1 1 calc R . .
C21 C 0.6512(8) 0.6508(6) 0.6183(7) 0.077(3) Uani 1 1 d . . .
H21A H 0.5998 0.5818 0.5945 0.116 Uiso 1 1 calc R . .
H21B H 0.6811 0.6742 0.6813 0.116 Uiso 1 1 calc R . .
H21C H 0.7174 0.6651 0.5996 0.116 Uiso 1 1 calc R . .
C22 C 0.5438(9) 0.6736(7) 0.4880(6) 0.078(3) Uani 1 1 d . . .
H22A H 0.6141 0.6904 0.4740 0.117 Uiso 1 1 calc R . .
H22B H 0.5031 0.7085 0.4692 0.117 Uiso 1 1 calc R . .
H22C H 0.4909 0.6050 0.4584 0.117 Uiso 1 1 calc R . .
C23 C 0.3133(6) 0.8139(5) 0.7072(6) 0.058(2) Uani 1 1 d . . .
H23 H 0.3795 0.8765 0.7176 0.069 Uiso 1 1 calc R . .
C24 C 0.3053(11) 0.8155(9) 0.7943(7) 0.109(4) Uani 1 1 d . . .
H24A H 0.2395 0.7557 0.7859 0.163 Uiso 1 1 calc R . .
H24B H 0.2926 0.8691 0.8197 0.163 Uiso 1 1 calc R . .
H24C H 0.3789 0.8228 0.8330 0.163 Uiso 1 1 calc R . .
C25 C 0.1985(8) 0.8040(8) 0.6444(8) 0.098(3) Uani 1 1 d . . .
H25A H 0.1317 0.7434 0.6333 0.146 Uiso 1 1 calc R . .
H25B H 0.2068 0.8054 0.5900 0.146 Uiso 1 1 calc R . .
H25C H 0.1849 0.8568 0.6702 0.146 Uiso 1 1 calc R . .
C26 C 0.8180(6) 0.9509(5) 0.8542(5) 0.0474(17) Uani 1 1 d . . .
H26A H 0.8321 0.9818 0.9152 0.057 Uiso 1 1 calc R . .
H26B H 0.8520 1.0023 0.8334 0.057 Uiso 1 1 calc R . .
C27 C 0.8842(6) 0.8937(5) 0.8505(5) 0.0488(19) Uani 1 1 d . . .
C28 C 0.9037(7) 0.8611(6) 0.7752(6) 0.066(2) Uani 1 1 d . . .
H28 H 0.8722 0.8738 0.7266 0.079 Uiso 1 1 calc R . .
C29 C 0.9692(9) 0.8099(7) 0.7699(9) 0.096(3) Uani 1 1 d . . .
H29 H 0.9793 0.7858 0.7185 0.116 Uiso 1 1 calc R . .
C30 C 1.0191(8) 0.7968(7) 0.8474(10) 0.097(4) Uani 1 1 d . . .
H30 H 1.0677 0.7669 0.8480 0.116 Uiso 1 1 calc R . .
C31 C 0.9991(8) 0.8254(7) 0.9186(7) 0.077(3) Uani 1 1 d . . .
H31 H 1.0295 0.8115 0.9667 0.092 Uiso 1 1 calc R . .
C32 C 0.9333(7) 0.8763(5) 0.9237(5) 0.060(2) Uani 1 1 d . . .
H32 H 0.9224 0.8981 0.9753 0.072 Uiso 1 1 calc R . .
C33 C 0.6268(7) 0.8102(5) 0.8205(5) 0.0560(19) Uani 1 1 d . . .
H33A H 0.6480 0.7619 0.7940 0.067 Uiso 1 1 calc R . .
H33B H 0.5409 0.7845 0.7903 0.067 Uiso 1 1 calc R . .
C34 C 0.6513(7) 0.8212(6) 0.9140(5) 0.055(2) Uani 1 1 d . . .
C35 C 0.6637(10) 0.9022(9) 0.9770(6) 0.097(3) Uani 1 1 d . . .
H35 H 0.6607 0.9541 0.9632 0.116 Uiso 1 1 calc R . .
C36 C 0.6799(12) 0.9021(10) 1.0575(8) 0.116(4) Uani 1 1 d . . .
H36 H 0.6839 0.9548 1.0982 0.139 Uiso 1 1 calc R . .
C37 C 0.6908(9) 0.8347(10) 1.0856(7) 0.093(3) Uani 1 1 d . . .
H37 H 0.7010 0.8396 1.1430 0.112 Uiso 1 1 calc R . .
C38 C 0.6868(10) 0.7604(10) 1.0290(7) 0.100(4) Uani 1 1 d . . .
H38 H 0.6981 0.7140 1.0487 0.119 Uiso 1 1 calc R . .
C39 C 0.6659(9) 0.7467(8) 0.9386(8) 0.096(3) Uani 1 1 d . . .
H39 H 0.6621 0.6932 0.8992 0.116 Uiso 1 1 calc R . .
C40 C 0.6617(5) 0.9612(4) 0.4415(4) 0.0306(13) Uani 1 1 d . . .
C41 C 0.7447(6) 0.9404(5) 0.4035(5) 0.0424(16) Uani 1 1 d . . .
H41A H 0.8162 1.0016 0.4214 0.051 Uiso 1 1 calc R . .
H41B H 0.7059 0.9163 0.3400 0.051 Uiso 1 1 calc R . .
C42 C 0.7850(5) 0.8688(5) 0.4263(4) 0.0389(15) Uani 1 1 d . . .
C43 C 0.7406(6) 0.7743(5) 0.3653(5) 0.0472(17) Uani 1 1 d . . .
C44 C 0.7882(8) 0.7160(6) 0.3892(6) 0.062(2) Uani 1 1 d . . .
H44 H 0.7612 0.6541 0.3490 0.075 Uiso 1 1 calc R . .
C45 C 0.8743(8) 0.7481(7) 0.4711(7) 0.068(2) Uani 1 1 d . . .
H45 H 0.9039 0.7073 0.4861 0.082 Uiso 1 1 calc R . .
C46 C 0.9164(7) 0.8379(7) 0.5299(7) 0.072(3) Uani 1 1 d . . .
H46 H 0.9751 0.8595 0.5852 0.086 Uiso 1 1 calc R . .
C47 C 0.8716(6) 0.8977(6) 0.5072(6) 0.058(2) Uani 1 1 d . . .
H47 H 0.9012 0.9598 0.5481 0.070 Uiso 1 1 calc R . .
C48 C 0.5332(7) 0.7216(7) 0.2856(6) 0.081(3) Uani 1 1 d . . .
H48A H 0.4970 0.6585 0.2886 0.121 Uiso 1 1 calc R . .
H48B H 0.4828 0.7223 0.2338 0.121 Uiso 1 1 calc R . .
H48C H 0.5424 0.7698 0.3367 0.121 Uiso 1 1 calc R . .
C49 C 0.6386(10) 0.6605(7) 0.2116(7) 0.097(3) Uani 1 1 d . . .
H49A H 0.7168 0.6677 0.2164 0.145 Uiso 1 1 calc R . .
H49B H 0.5978 0.6594 0.1554 0.145 Uiso 1 1 calc R . .
H49C H 0.5929 0.6008 0.2174 0.145 Uiso 1 1 calc R . .
C50 C 0.6523(5) 1.1890(4) 0.5885(4) 0.0314(13) Uani 1 1 d . . .
C51 C 0.7369(6) 1.2703(4) 0.6719(4) 0.0396(15) Uani 1 1 d . . .
H51A H 0.7926 1.2516 0.7028 0.047 Uiso 1 1 calc R . .
H51B H 0.6921 1.2806 0.7075 0.047 Uiso 1 1 calc R . .
C52 C 0.8097(6) 1.3670(5) 0.6648(4) 0.0458(17) Uani 1 1 d . . .
C53 C 0.8118(7) 1.4510(5) 0.7100(5) 0.055(2) Uani 1 1 d . . .
C54 C 0.8701(8) 1.5343(6) 0.6928(7) 0.084(3) Uani 1 1 d . . .
H54 H 0.8708 1.5917 0.7218 0.101 Uiso 1 1 calc R . .
C55 C 0.9251(9) 1.5331(7) 0.6352(8) 0.099(4) Uani 1 1 d . . .
H55 H 0.9615 1.5889 0.6241 0.119 Uiso 1 1 calc R . .
C56 C 0.9275(9) 1.4510(7) 0.5936(7) 0.093(3) Uani 1 1 d . . .
H56 H 0.9691 1.4511 0.5565 0.111 Uiso 1 1 calc R . .
C57 C 0.8668(7) 1.3665(6) 0.6072(6) 0.064(2) Uani 1 1 d . . .
H57 H 0.8648 1.3091 0.5768 0.077 Uiso 1 1 calc R . .
C58 C 0.8259(10) 1.4509(8) 0.8550(6) 0.102(4) Uani 1 1 d . . .
H58A H 0.8432 1.3973 0.8425 0.153 Uiso 1 1 calc R . .
H58B H 0.7794 1.4439 0.8909 0.153 Uiso 1 1 calc R . .
H58C H 0.8999 1.5107 0.8856 0.153 Uiso 1 1 calc R . .
C59 C 0.7171(11) 1.5282(7) 0.7939(10) 0.132(5) Uani 1 1 d . . .
H59A H 0.7865 1.5910 0.8258 0.199 Uiso 1 1 calc R . .
H59B H 0.6711 1.5139 0.8295 0.199 Uiso 1 1 calc R . .
H59C H 0.6684 1.5281 0.7409 0.199 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
Y1 O3 2.254(4) . ?
Y1 O1 2.269(4) . ?
Y1 O2 2.276(4) 2_676 ?
Y1 N1 2.318(4) . ?
Y1 O4 2.330(4) 2_676 ?
Y1 N2 2.354(5) . ?
Y1 O3 2.737(4) 2_676 ?
Y1 C1 2.822(5) . ?
Y1 C50 2.927(6) 2_676 ?
Y1 Y1 3.6954(19) 2_676 ?
O1 C40 1.259(7) . ?
O2 C40 1.276(6) . ?
O2 Y1 2.276(4) 2_676 ?
O3 C50 1.280(6) . ?
O3 Y1 2.737(4) 2_676 ?
O4 C50 1.257(7) . ?
O4 Y1 2.330(4) 2_676 ?
N1 C1 1.342(7) . ?
N1 C14 1.434(7) . ?
N2 C1 1.343(7) . ?
N2 C2 1.444(7) . ?
N3 C1 1.380(7) . ?
N3 C33 1.453(8) . ?
N3 C26 1.465(8) . ?
N4 C43 1.408(9) . ?
N4 C48 1.469(10) . ?
N4 C49 1.480(11) . ?
N5 C53 1.404(10) . ?
N5 C58 1.489(12) . ?
N5 C59 1.504(11) . ?
C2 C7 1.408(9) . ?
C2 C3 1.428(9) . ?
C3 C4 1.384(9) . ?
C3 C8 1.506(10) . ?
C4 C5 1.351(12) . ?
C5 C6 1.364(12) . ?
C6 C7 1.403(10) . ?
C7 C11 1.502(10) . ?
C8 C9 1.541(9) . ?
C8 C10 1.544(9) . ?
C11 C13 1.523(10) . ?
C11 C12 1.539(10) . ?
C14 C15 1.366(9) . ?
C14 C19 1.415(9) . ?
C15 C16 1.408(9) . ?
C15 C20 1.548(9) . ?
C16 C17 1.408(11) . ?
C17 C18 1.344(11) . ?
C18 C19 1.396(9) . ?
C19 C23 1.519(10) . ?
C20 C22 1.506(11) . ?
C20 C21 1.520(10) . ?
C23 C24 1.504(12) . ?
C23 C25 1.526(11) . ?
C26 C27 1.483(9) . ?
C27 C28 1.385(11) . ?
C27 C32 1.390(9) . ?
C28 C29 1.398(12) . ?
C29 C30 1.415(16) . ?
C30 C31 1.313(14) . ?
C31 C32 1.397(12) . ?
C33 C34 1.490(10) . ?
C34 C35 1.397(13) . ?
C34 C39 1.419(11) . ?
C35 C36 1.329(14) . ?
C36 C37 1.323(14) . ?
C37 C38 1.315(15) . ?
C38 C39 1.435(14) . ?
C40 C41 1.494(8) . ?
C41 C42 1.523(8) . ?
C42 C47 1.372(10) . ?
C42 C43 1.408(9) . ?
C43 C44 1.386(9) . ?
C44 C45 1.373(12) . ?
C45 C46 1.345(12) . ?
C46 C47 1.379(10) . ?
C50 C51 1.466(8) . ?
C50 Y1 2.927(6) 2_676 ?
C51 C52 1.531(8) . ?
C52 C53 1.370(10) . ?
C52 C57 1.372(10) . ?
C53 C54 1.405(11) . ?
C54 C55 1.354(15) . ?
C55 C56 1.354(15) . ?
C56 C57 1.393(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Y1 O1 81.80(15) . . ?
O3 Y1 O2 77.42(14) . 2_676 ?
O1 Y1 O2 141.14(14) . 2_676 ?
O3 Y1 N1 144.94(16) . . ?
O1 Y1 N1 111.20(15) . . ?
O2 Y1 N1 104.58(15) 2_676 . ?
O3 Y1 O4 135.12(15) . 2_676 ?
O1 Y1 O4 85.33(16) . 2_676 ?
O2 Y1 O4 86.71(16) 2_676 2_676 ?
N1 Y1 O4 79.56(15) . 2_676 ?
O3 Y1 N2 90.77(15) . . ?
O1 Y1 N2 96.42(16) . . ?
O2 Y1 N2 116.17(16) 2_676 . ?
N1 Y1 N2 56.38(15) . . ?
O4 Y1 N2 133.46(14) 2_676 . ?
O3 Y1 O3 84.96(14) . 2_676 ?
O1 Y1 O3 72.29(14) . 2_676 ?
O2 Y1 O3 73.47(14) 2_676 2_676 ?
N1 Y1 O3 129.65(14) . 2_676 ?
O4 Y1 O3 50.19(12) 2_676 2_676 ?
N2 Y1 O3 168.37(14) . 2_676 ?
O3 Y1 C1 118.45(15) . . ?
O1 Y1 C1 104.70(15) . . ?
O2 Y1 C1 114.04(16) 2_676 . ?
N1 Y1 C1 28.15(15) . . ?
O4 Y1 C1 106.38(15) 2_676 . ?
N2 Y1 C1 28.26(15) . . ?
O3 Y1 C1 156.13(14) 2_676 . ?
O3 Y1 C50 110.79(15) . 2_676 ?
O1 Y1 C50 76.22(17) . 2_676 ?
O2 Y1 C50 80.97(16) 2_676 2_676 ?
N1 Y1 C50 104.01(16) . 2_676 ?
O4 Y1 C50 24.46(14) 2_676 2_676 ?
N2 Y1 C50 155.54(15) . 2_676 ?
O3 Y1 C50 25.85(13) 2_676 2_676 ?
C1 Y1 C50 130.43(16) . 2_676 ?
O3 Y1 Y1 47.55(11) . 2_676 ?
O1 Y1 Y1 71.80(10) . 2_676 ?
O2 Y1 Y1 69.91(10) 2_676 2_676 ?
N1 Y1 Y1 166.39(11) . 2_676 ?
O4 Y1 Y1 87.59(10) 2_676 2_676 ?
N2 Y1 Y1 137.19(11) . 2_676 ?
O3 Y1 Y1 37.41(8) 2_676 2_676 ?
C1 Y1 Y1 165.45(11) . 2_676 ?
C50 Y1 Y1 63.25(11) 2_676 2_676 ?
C40 O1 Y1 136.3(4) . . ?
C40 O2 Y1 138.2(4) . 2_676 ?
C50 O3 Y1 177.9(4) . . ?
C50 O3 Y1 85.4(3) . 2_676 ?
Y1 O3 Y1 95.04(14) . 2_676 ?
C50 O4 Y1 105.4(3) . 2_676 ?
C1 N1 C14 129.7(4) . . ?
C1 N1 Y1 97.3(3) . . ?
C14 N1 Y1 131.6(3) . . ?
C1 N2 C2 125.8(5) . . ?
C1 N2 Y1 95.6(3) . . ?
C2 N2 Y1 132.9(3) . . ?
C1 N3 C33 123.3(5) . . ?
C1 N3 C26 121.3(5) . . ?
C33 N3 C26 114.2(5) . . ?
C43 N4 C48 112.3(6) . . ?
C43 N4 C49 116.3(7) . . ?
C48 N4 C49 108.8(7) . . ?
C53 N5 C58 113.6(7) . . ?
C53 N5 C59 119.4(8) . . ?
C58 N5 C59 107.7(9) . . ?
N1 C1 N2 110.5(4) . . ?
N1 C1 N3 124.7(5) . . ?
N2 C1 N3 124.7(5) . . ?
N1 C1 Y1 54.5(2) . . ?
N2 C1 Y1 56.1(3) . . ?
N3 C1 Y1 175.3(4) . . ?
C7 C2 C3 120.2(6) . . ?
C7 C2 N2 122.1(5) . . ?
C3 C2 N2 117.5(6) . . ?
C4 C3 C2 117.7(7) . . ?
C4 C3 C8 119.7(6) . . ?
C2 C3 C8 122.6(5) . . ?
C5 C4 C3 122.5(7) . . ?
C4 C5 C6 120.3(7) . . ?
C5 C6 C7 121.6(8) . . ?
C6 C7 C2 117.8(7) . . ?
C6 C7 C11 119.8(7) . . ?
C2 C7 C11 122.2(5) . . ?
C3 C8 C9 112.3(6) . . ?
C3 C8 C10 110.9(6) . . ?
C9 C8 C10 109.8(6) . . ?
C7 C11 C13 115.9(6) . . ?
C7 C11 C12 112.2(6) . . ?
C13 C11 C12 106.2(6) . . ?
C15 C14 C19 121.4(6) . . ?
C15 C14 N1 121.7(5) . . ?
C19 C14 N1 116.9(5) . . ?
C14 C15 C16 119.9(6) . . ?
C14 C15 C20 123.5(6) . . ?
C16 C15 C20 116.3(7) . . ?
C15 C16 C17 118.8(7) . . ?
C18 C17 C16 120.0(7) . . ?
C17 C18 C19 122.7(7) . . ?
C18 C19 C14 117.1(7) . . ?
C18 C19 C23 120.5(6) . . ?
C14 C19 C23 122.4(6) . . ?
C22 C20 C21 110.7(7) . . ?
C22 C20 C15 112.5(7) . . ?
C21 C20 C15 113.1(6) . . ?
C24 C23 C19 111.1(7) . . ?
C24 C23 C25 111.0(8) . . ?
C19 C23 C25 111.9(7) . . ?
N3 C26 C27 116.4(5) . . ?
C28 C27 C32 118.8(7) . . ?
C28 C27 C26 120.4(6) . . ?
C32 C27 C26 120.8(8) . . ?
C27 C28 C29 122.3(9) . . ?
C28 C29 C30 116.0(11) . . ?
C31 C30 C29 122.2(9) . . ?
C30 C31 C32 121.6(9) . . ?
C27 C32 C31 119.0(9) . . ?
N3 C33 C34 117.1(6) . . ?
C35 C34 C39 120.0(8) . . ?
C35 C34 C33 122.6(7) . . ?
C39 C34 C33 117.3(8) . . ?
C36 C35 C34 117.4(11) . . ?
C37 C36 C35 126.6(13) . . ?
C38 C37 C36 117.3(10) . . ?
C37 C38 C39 123.8(11) . . ?
C34 C39 C38 114.7(11) . . ?
O1 C40 O2 122.2(5) . . ?
O1 C40 C41 121.5(5) . . ?
O2 C40 C41 116.3(5) . . ?
C40 C41 C42 118.3(5) . . ?
C47 C42 C43 118.2(6) . . ?
C47 C42 C41 119.7(6) . . ?
C43 C42 C41 122.0(6) . . ?
C44 C43 N4 122.5(7) . . ?
C44 C43 C42 118.4(7) . . ?
N4 C43 C42 119.0(6) . . ?
C45 C44 C43 121.2(8) . . ?
C46 C45 C44 120.6(7) . . ?
C45 C46 C47 119.3(8) . . ?
C42 C47 C46 122.3(8) . . ?
O4 C50 O3 118.5(5) . . ?
O4 C50 C51 121.7(5) . . ?
O3 C50 C51 119.8(5) . . ?
O4 C50 Y1 50.1(3) . 2_676 ?
O3 C50 Y1 68.8(3) . 2_676 ?
C51 C50 Y1 169.8(4) . 2_676 ?
C50 C51 C52 115.9(5) . . ?
C53 C52 C57 120.3(7) . . ?
C53 C52 C51 121.3(7) . . ?
C57 C52 C51 118.3(6) . . ?
C52 C53 N5 120.2(7) . . ?
C52 C53 C54 117.8(9) . . ?
N5 C53 C54 122.0(8) . . ?
C55 C54 C53 121.6(9) . . ?
C56 C55 C54 120.4(9) . . ?
C55 C56 C57 119.1(10) . . ?
C52 C57 C56 120.8(9) . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.864
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.126
