# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2104539'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2021-08-20 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H63 K N3 O3 P S'
_chemical_formula_sum            'C37 H63 K N3 O3 P S'
_chemical_formula_weight         700.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0667 0.0580 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.1399 0.1562 '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_
_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                   12.652(2)
_cell_length_b                   23.512(3)
_cell_length_c                   13.643(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.32(2)
_cell_angle_gamma                90
_cell_volume                     4004.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9262
_cell_measurement_theta_min      2.373
_cell_measurement_theta_max      20.2135

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.141
_shelx_estimated_absorpt_T_min   0.960
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7013
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.56086
_diffrn_radiation_type           AgK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            135236
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.367
_diffrn_reflns_theta_max         20.276
_diffrn_reflns_theta_full        19.665
_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             7900
_reflns_number_gt                6518
_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       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_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)+(0.0335P)²+2.9007P] 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         7900
_refine_ls_number_parameters     537
_refine_ls_number_restraints     917
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0872
_refine_ls_wR_factor_gt          0.0801
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.076
_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_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
K1 K 0.27145(3) 0.24189(2) 0.23785(3) 0.02131(9) Uani 1 1 d . . . . .
S1 S 0.40660(3) 0.37938(2) 0.23358(3) 0.01437(9) Uani 1 1 d . . . . .
P1 P 0.20241(3) 0.36618(2) 0.32598(3) 0.01601(10) Uani 1 1 d . . . . .
N1 N 0.44070(10) 0.31626(6) 0.25892(9) 0.0158(3) Uani 1 1 d . . . . .
C1 C 0.53812(13) 0.30015(7) 0.32932(12) 0.0196(3) Uani 1 1 d . . . . .
N2 N 0.50765(11) 0.41696(6) 0.23886(10) 0.0182(3) Uani 1 1 d . . . . .
C2 C 0.64145(13) 0.30920(8) 0.28592(14) 0.0263(4) Uani 1 1 d . . . . .
H2A H 0.635822 0.289421 0.222062 0.039 Uiso 1 1 calc R U . . .
H2B H 0.702420 0.294013 0.331977 0.039 Uiso 1 1 calc R U . . .
H2C H 0.652083 0.349957 0.276023 0.039 Uiso 1 1 calc R U . . .
N3 N 0.31271(10) 0.38130(6) 0.14424(9) 0.0168(3) Uani 1 1 d . . . . .
C3 C 0.54849(15) 0.32994(8) 0.43062(12) 0.0259(4) Uani 1 1 d . . . . .
H3A H 0.558787 0.370842 0.422003 0.039 Uiso 1 1 calc R U . . .
H3B H 0.610130 0.314376 0.475345 0.039 Uiso 1 1 calc R U . . .
H3C H 0.483176 0.323626 0.459129 0.039 Uiso 1 1 calc R U . . .
C4 C 0.52415(14) 0.23622(7) 0.34628(14) 0.0259(4) Uani 1 1 d . . . . .
H4A H 0.511366 0.216570 0.282103 0.039 Uiso 1 1 calc R U . . .
H4B H 0.462986 0.230195 0.380893 0.039 Uiso 1 1 calc R U . . .
H4C H 0.589197 0.221098 0.386666 0.039 Uiso 1 1 calc R U . . .
C5 C 0.32593(13) 0.36248(7) 0.04330(11) 0.0184(3) Uani 1 1 d . . . . .
C6 C 0.24054(15) 0.39517(8) -0.02740(12) 0.0267(4) Uani 1 1 d . . . . .
H6A H 0.242226 0.383142 -0.095908 0.040 Uiso 1 1 calc R U . . .
H6B H 0.255130 0.436057 -0.021143 0.040 Uiso 1 1 calc R U . . .
H6C H 0.169684 0.387209 -0.010348 0.040 Uiso 1 1 calc R U . . .
C7 C 0.30340(14) 0.29858(7) 0.03005(12) 0.0234(4) Uani 1 1 d . . . . .
H7A H 0.303813 0.287962 -0.039345 0.035 Uiso 1 1 calc R U . . .
H7B H 0.233153 0.289906 0.047854 0.035 Uiso 1 1 calc R U . . .
H7C H 0.358837 0.277074 0.073187 0.035 Uiso 1 1 calc R U . . .
C8 C 0.43619(14) 0.37457(8) 0.01440(12) 0.0239(4) Uani 1 1 d . . . . .
H8A H 0.436285 0.362414 -0.054296 0.036 Uiso 1 1 calc R U . . .
H8B H 0.491329 0.353577 0.058805 0.036 Uiso 1 1 calc R U . . .
H8C H 0.451275 0.415417 0.020258 0.036 Uiso 1 1 calc R U . . .
C9 C 0.51106(14) 0.47956(7) 0.23254(12) 0.0216(4) Uani 1 1 d . . . . .
C10 C 0.41365(15) 0.50891(7) 0.17130(13) 0.0271(4) Uani 1 1 d . . . . .
H10A H 0.426765 0.549935 0.169213 0.041 Uiso 1 1 calc R U . . .
H10B H 0.350044 0.501865 0.202044 0.041 Uiso 1 1 calc R U . . .
H10C H 0.402009 0.493646 0.103559 0.041 Uiso 1 1 calc R U . . .
C11 C 0.53104(15) 0.50485(8) 0.33809(13) 0.0270(4) Uani 1 1 d . . . . .
H11A H 0.540643 0.546095 0.334111 0.040 Uiso 1 1 calc R U . . .
H11B H 0.595669 0.487817 0.376086 0.040 Uiso 1 1 calc R U . . .
H11C H 0.469523 0.496719 0.371207 0.040 Uiso 1 1 calc R U . . .
C12 C 0.60893(15) 0.49298(8) 0.18330(14) 0.0303(4) Uani 1 1 d . . . . .
H12A H 0.596557 0.478976 0.114740 0.045 Uiso 1 1 calc R U . . .
H12B H 0.672348 0.474331 0.220382 0.045 Uiso 1 1 calc R U . . .
H12C H 0.620413 0.534198 0.183329 0.045 Uiso 1 1 calc R U . . .
C13 C 0.32899(13) 0.40523(7) 0.32675(11) 0.0174(3) Uani 1 1 d . . . . .
H13A H 0.312688 0.446045 0.314469 0.021 Uiso 1 1 calc R U . . .
H13B H 0.373095 0.401824 0.393390 0.021 Uiso 1 1 calc R U . . .
C14 C 0.19090(12) 0.36293(7) 0.45858(12) 0.0173(3) Uani 1 1 d . . . . .
C15 C 0.13151(14) 0.31800(7) 0.48819(13) 0.0224(4) Uani 1 1 d . . . . .
H15 H 0.101043 0.290811 0.440306 0.027 Uiso 1 1 calc R U . . .
C16 C 0.11583(14) 0.31206(8) 0.58614(13) 0.0278(4) Uani 1 1 d . . . . .
H16 H 0.074310 0.281375 0.604570 0.033 Uiso 1 1 calc R U . . .
C17 C 0.16091(14) 0.35098(8) 0.65666(13) 0.0267(4) Uani 1 1 d . . . . .
H17 H 0.150998 0.346937 0.723853 0.032 Uiso 1 1 calc R U . . .
C18 C 0.22068(14) 0.39598(8) 0.62904(13) 0.0253(4) Uani 1 1 d . . . . .
H18 H 0.251589 0.422800 0.677402 0.030 Uiso 1 1 calc R U . . .
C19 C 0.23544(13) 0.40190(7) 0.53085(12) 0.0210(3) Uani 1 1 d . . . . .
H19 H 0.276383 0.432888 0.512629 0.025 Uiso 1 1 calc R U . . .
C20 C 0.10242(13) 0.42175(7) 0.28398(12) 0.0198(3) Uani 1 1 d . . . . .
C21 C 0.10615(13) 0.45004(7) 0.19466(12) 0.0215(4) Uani 1 1 d . . . . .
H21 H 0.161262 0.441244 0.157379 0.026 Uiso 1 1 calc R U . . .
C22 C 0.03028(14) 0.49080(8) 0.15985(13) 0.0268(4) Uani 1 1 d . . . . .
H22 H 0.034021 0.509641 0.098914 0.032 Uiso 1 1 calc R U . . .
C23 C -0.05054(17) 0.50441(9) 0.21234(15) 0.0399(5) Uani 1 1 d . . . . .
H23 H -0.102023 0.532626 0.188324 0.048 Uiso 1 1 calc R U . . .
C24 C -0.05549(19) 0.47643(11) 0.30028(17) 0.0511(7) Uani 1 1 d . . . . .
H24 H -0.111019 0.485397 0.336972 0.061 Uiso 1 1 calc R U . . .
C25 C 0.01980(16) 0.43526(9) 0.33584(15) 0.0374(5) Uani 1 1 d . . . . .
H25 H 0.014797 0.416133 0.396251 0.045 Uiso 1 1 calc R U . . .
O1 O 0.2904(4) 0.1467(2) 0.1383(4) 0.0422(11) Uani 0.670(3) 1 d D U P A 1
C26 C 0.3536(4) 0.1303(2) 0.0595(4) 0.0548(11) Uani 0.670(3) 1 d D U P A 1
H26A H 0.347704 0.159998 0.007479 0.066 Uiso 0.670(3) 1 calc R U P A 1
H26B H 0.430094 0.125584 0.088254 0.066 Uiso 0.670(3) 1 calc R U P A 1
C27 C 0.3104(4) 0.07759(18) 0.0179(3) 0.0392(9) Uani 0.670(3) 1 d D U P A 1
H27A H 0.368722 0.051217 0.008038 0.047 Uiso 0.670(3) 1 calc R U P A 1
H27B H 0.264402 0.084205 -0.047054 0.047 Uiso 0.670(3) 1 calc R U P A 1
C28 C 0.2454(3) 0.05314(19) 0.0912(3) 0.0347(9) Uani 0.670(3) 1 d D U P A 1
H28A H 0.183963 0.030822 0.057033 0.042 Uiso 0.670(3) 1 calc R U P A 1
H28B H 0.290013 0.028512 0.140334 0.042 Uiso 0.670(3) 1 calc R U P A 1
C29 C 0.2088(3) 0.1042(2) 0.1392(4) 0.0279(9) Uani 0.670(3) 1 d D U P A 1
H29A H 0.139582 0.117740 0.102122 0.034 Uiso 0.670(3) 1 calc R U P A 1
H29B H 0.199302 0.095538 0.208279 0.034 Uiso 0.670(3) 1 calc R U P A 1
O1A O 0.2765(11) 0.1527(6) 0.1138(11) 0.0371(18) Uani 0.240(3) 1 d D U P A 2
C26A C 0.3789(8) 0.1288(5) 0.1051(9) 0.0410(17) Uani 0.240(3) 1 d D U P A 2
H26C H 0.421198 0.156157 0.072158 0.049 Uiso 0.240(3) 1 calc R U P A 2
H26D H 0.419308 0.120014 0.171781 0.049 Uiso 0.240(3) 1 calc R U P A 2
C27A C 0.3608(10) 0.0777(5) 0.0473(9) 0.0456(17) Uani 0.240(3) 1 d D U P A 2
H27C H 0.426174 0.054280 0.050034 0.055 Uiso 0.240(3) 1 calc R U P A 2
H27D H 0.328640 0.085174 -0.022656 0.055 Uiso 0.240(3) 1 calc R U P A 2
C28A C 0.2811(9) 0.0527(5) 0.1079(11) 0.0380(18) Uani 0.240(3) 1 d D U P A 2
H28C H 0.227170 0.029209 0.065223 0.046 Uiso 0.240(3) 1 calc R U P A 2
H28D H 0.318391 0.028612 0.162211 0.046 Uiso 0.240(3) 1 calc R U P A 2
C29A C 0.2303(13) 0.1008(6) 0.1479(16) 0.040(2) Uani 0.240(3) 1 d D U P A 2
H29C H 0.242946 0.099267 0.221351 0.048 Uiso 0.240(3) 1 calc R U P A 2
H29D H 0.152019 0.099957 0.124391 0.048 Uiso 0.240(3) 1 calc R U P A 2
O1B O 0.3374(18) 0.1482(7) 0.1258(14) 0.040(2) Uani 0.089(2) 1 d D U P A 3
C26B C 0.374(2) 0.0927(8) 0.1625(14) 0.0445(19) Uani 0.089(2) 1 d D U P A 3
H26E H 0.322542 0.075767 0.201490 0.053 Uiso 0.089(2) 1 calc R U P A 3
H26F H 0.444638 0.095870 0.205713 0.053 Uiso 0.089(2) 1 calc R U P A 3
C27B C 0.383(2) 0.0573(9) 0.0752(17) 0.044(2) Uani 0.089(2) 1 d D U P A 3
H27E H 0.371318 0.016487 0.088443 0.053 Uiso 0.089(2) 1 calc R U P A 3
H27F H 0.452585 0.062224 0.052745 0.053 Uiso 0.089(2) 1 calc R U P A 3
C28B C 0.291(3) 0.0816(11) 0.000(2) 0.042(2) Uani 0.089(2) 1 d D U P A 3
H28E H 0.293125 0.068824 -0.068397 0.050 Uiso 0.089(2) 1 calc R U P A 3
H28F H 0.219745 0.073604 0.018459 0.050 Uiso 0.089(2) 1 calc R U P A 3
C29B C 0.323(2) 0.1416(9) 0.0168(14) 0.038(2) Uani 0.089(2) 1 d D U P A 3
H29E H 0.267030 0.167580 -0.016471 0.045 Uiso 0.089(2) 1 calc R U P A 3
H29F H 0.391012 0.149431 -0.008259 0.045 Uiso 0.089(2) 1 calc R U P A 3
O2 O 0.27612(12) 0.16721(6) 0.39373(12) 0.0481(4) Uani 1 1 d D U . . .
C30 C 0.34309(19) 0.11793(10) 0.41133(18) 0.0461(6) Uani 1 1 d D U . . .
H30A H 0.418499 0.127844 0.408115 0.055 Uiso 0.723(12) 1 calc R U P B 1
H30B H 0.319473 0.088242 0.361091 0.055 Uiso 0.723(12) 1 calc R U P B 1
H30C H 0.343623 0.097403 0.348060 0.055 Uiso 0.277(12) 1 calc R U P B 2
H30D H 0.417416 0.129720 0.437545 0.055 Uiso 0.277(12) 1 calc R U P B 2
C31 C 0.3324(3) 0.0973(2) 0.5127(3) 0.0358(10) Uani 0.723(12) 1 d D U P B 1
H31A H 0.335907 0.055287 0.515971 0.043 Uiso 0.723(12) 1 calc R U P B 1
H31B H 0.389812 0.113239 0.563200 0.043 Uiso 0.723(12) 1 calc R U P B 1
C32 C 0.22590(19) 0.11795(9) 0.52883(16) 0.0403(5) Uani 1 1 d D U . . .
H32A H 0.224065 0.124372 0.600247 0.048 Uiso 0.723(12) 1 calc R U P B 1
H32B H 0.168653 0.090785 0.502100 0.048 Uiso 0.723(12) 1 calc R U P B 1
H32C H 0.155814 0.098529 0.523875 0.048 Uiso 0.277(12) 1 calc R U P B 2
H32D H 0.254400 0.124838 0.599777 0.048 Uiso 0.277(12) 1 calc R U P B 2
C33 C 0.21483(16) 0.17285(9) 0.47192(16) 0.0368(5) Uani 1 1 d D U . . .
H33A H 0.138707 0.180110 0.444488 0.044 Uiso 1 1 calc R U . . .
H33B H 0.241982 0.204925 0.515899 0.044 Uiso 1 1 calc R U . . .
C31A C 0.3053(10) 0.0818(4) 0.4797(10) 0.036(2) Uani 0.277(12) 1 d D U P B 2
H31C H 0.365245 0.068289 0.530154 0.043 Uiso 0.277(12) 1 calc R U P B 2
H31D H 0.268649 0.048365 0.445486 0.043 Uiso 0.277(12) 1 calc R U P B 2
O3 O 0.05939(10) 0.22935(6) 0.18178(10) 0.0312(3) Uani 1 1 d D U . . .
C34 C -0.01293(16) 0.19027(9) 0.21700(16) 0.0378(5) Uani 1 1 d D U . . .
H34A H 0.026750 0.162194 0.263037 0.045 Uiso 1 1 calc R U . . .
H34B H -0.055880 0.169692 0.160919 0.045 Uiso 1 1 calc R U . . .
C35 C -0.08428(16) 0.22702(9) 0.27045(16) 0.0387(5) Uani 1 1 d D U . . .
H35A H -0.056898 0.228278 0.342625 0.046 Uiso 0.80(2) 1 calc R U P C 1
H35B H -0.158496 0.212199 0.260101 0.046 Uiso 0.80(2) 1 calc R U P C 1
H35C H -0.152086 0.207566 0.277330 0.046 Uiso 0.20(2) 1 calc R U P C 2
H35D H -0.047352 0.239294 0.336624 0.046 Uiso 0.20(2) 1 calc R U P C 2
C36 C -0.0802(4) 0.2864(2) 0.2237(4) 0.0345(10) Uani 0.80(2) 1 d D U P C 1
H36A H -0.152154 0.298720 0.191101 0.041 Uiso 0.80(2) 1 calc R U P C 1
H36B H -0.050894 0.314969 0.274186 0.041 Uiso 0.80(2) 1 calc R U P C 1
C37 C -0.00509(15) 0.27756(9) 0.14748(14) 0.0320(4) Uani 1 1 d D U . . .
H37A H -0.046681 0.270189 0.080766 0.038 Uiso 0.80(2) 1 calc R U P C 1
H37B H 0.040238 0.311573 0.143852 0.038 Uiso 0.80(2) 1 calc R U P C 1
H37C H -0.026911 0.275849 0.074497 0.038 Uiso 0.20(2) 1 calc R U P C 2
H37D H 0.035402 0.313206 0.164440 0.038 Uiso 0.20(2) 1 calc R U P C 2
C36A C -0.1020(14) 0.2755(8) 0.1985(16) 0.040(3) Uani 0.20(2) 1 d D U P C 2
H36C H -0.109616 0.311670 0.233859 0.048 Uiso 0.20(2) 1 calc R U P C 2
H36D H -0.167640 0.269253 0.149403 0.048 Uiso 0.20(2) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O1 2.648(5) . ?
K1 O3 2.6844(14) . ?
K1 O1A 2.703(14) . ?
K1 N1 2.7434(14) . ?
K1 O2 2.7511(14) . ?
K1 O1B 2.881(17) . ?
K1 P1 3.3301(7) . ?
K1 S1 3.6620(6) . ?
S1 N2 1.5461(14) . ?
S1 N3 1.5588(14) . ?
S1 N1 1.5685(14) . ?
S1 C13 1.8314(16) . ?
P1 C14 1.8399(17) . ?
P1 C20 1.8442(17) . ?
P1 C13 1.8445(16) . ?
N1 C1 1.484(2) . ?
C1 C2 1.535(2) . ?
C1 C4 1.535(2) . ?
C1 C3 1.536(2) . ?
N2 C9 1.475(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N3 C5 1.482(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.533(2) . ?
C5 C7 1.534(2) . ?
C5 C8 1.536(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C12 1.534(2) . ?
C9 C10 1.536(2) . ?
C9 C11 1.540(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.394(2) . ?
C14 C19 1.396(2) . ?
C15 C16 1.389(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.390(2) . ?
C20 C21 1.396(2) . ?
C21 C22 1.385(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
O1 C29 1.438(5) . ?
O1 C26 1.492(6) . ?
C26 C27 1.433(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.507(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.478(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
O1A C26A 1.434(13) . ?
O1A C29A 1.462(13) . ?
C26A C27A 1.434(11) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C27A C28A 1.522(12) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C28A C29A 1.450(12) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
O1B C26B 1.446(14) . ?
O1B C29B 1.476(14) . ?
C26B C27B 1.472(14) . ?
C26B H26E 0.9900 . ?
C26B H26F 0.9900 . ?
C27B C28B 1.526(15) . ?
C27B H27E 0.9900 . ?
C27B H27F 0.9900 . ?
C28B C29B 1.476(15) . ?
C28B H28E 0.9900 . ?
C28B H28F 0.9900 . ?
C29B H29E 0.9900 . ?
C29B H29F 0.9900 . ?
O2 C33 1.423(2) . ?
O2 C30 1.433(2) . ?
C30 C31A 1.402(8) . ?
C30 C31 1.492(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
C31 C32 1.481(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.501(3) . ?
C32 C31A 1.550(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
O3 C37 1.430(2) . ?
O3 C34 1.433(2) . ?
C34 C35 1.519(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36A 1.498(12) . ?
C35 C36 1.539(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C36 C37 1.532(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C36A 1.505(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 K1 O3 86.00(11) . . ?
O3 K1 O1A 82.0(3) . . ?
O1 K1 N1 117.29(11) . . ?
O3 K1 N1 145.79(4) . . ?
O1A K1 N1 117.6(3) . . ?
O1 K1 O2 82.22(11) . . ?
O3 K1 O2 92.61(5) . . ?
O1A K1 O2 89.4(3) . . ?
N1 K1 O2 114.02(5) . . ?
O3 K1 O1B 97.3(4) . . ?
N1 K1 O1B 104.8(4) . . ?
O2 K1 O1B 87.2(4) . . ?
O1 K1 P1 167.80(10) . . ?
O3 K1 P1 83.73(3) . . ?
O1A K1 P1 160.3(3) . . ?
N1 K1 P1 69.44(3) . . ?
O2 K1 P1 104.77(4) . . ?
O1B K1 P1 168.0(4) . . ?
O1 K1 S1 131.04(11) . . ?
O3 K1 S1 122.69(3) . . ?
O1A K1 S1 128.1(3) . . ?
N1 K1 S1 23.14(3) . . ?
O2 K1 S1 128.61(4) . . ?
O1B K1 S1 119.4(4) . . ?
P1 K1 S1 51.792(14) . . ?
N2 S1 N3 122.66(7) . . ?
N2 S1 N1 109.56(7) . . ?
N3 S1 N1 110.32(7) . . ?
N2 S1 C13 108.07(7) . . ?
N3 S1 C13 96.13(7) . . ?
N1 S1 C13 108.68(7) . . ?
N2 S1 K1 152.68(5) . . ?
N3 S1 K1 74.89(5) . . ?
N1 S1 K1 43.42(5) . . ?
C13 S1 K1 88.72(5) . . ?
C14 P1 C20 100.10(7) . . ?
C14 P1 C13 102.82(7) . . ?
C20 P1 C13 101.56(8) . . ?
C14 P1 K1 112.69(5) . . ?
C20 P1 K1 135.76(5) . . ?
C13 P1 K1 99.24(5) . . ?
C1 N1 S1 123.66(11) . . ?
C1 N1 K1 117.23(9) . . ?
S1 N1 K1 113.45(6) . . ?
N1 C1 C2 112.64(13) . . ?
N1 C1 C4 104.10(13) . . ?
C2 C1 C4 108.66(14) . . ?
N1 C1 C3 114.02(13) . . ?
C2 C1 C3 109.26(14) . . ?
C4 C1 C3 107.83(14) . . ?
C9 N2 S1 126.81(12) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C5 N3 S1 122.12(11) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 C6 105.13(13) . . ?
N3 C5 C7 110.80(13) . . ?
C6 C5 C7 108.55(14) . . ?
N3 C5 C8 115.29(13) . . ?
C6 C5 C8 108.81(14) . . ?
C7 C5 C8 108.06(14) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C12 105.31(14) . . ?
N2 C9 C10 116.84(14) . . ?
C12 C9 C10 107.62(14) . . ?
N2 C9 C11 109.42(14) . . ?
C12 C9 C11 107.94(14) . . ?
C10 C9 C11 109.32(15) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S1 C13 P1 113.17(8) . . ?
S1 C13 H13A 108.9 . . ?
P1 C13 H13A 108.9 . . ?
S1 C13 H13B 108.9 . . ?
P1 C13 H13B 108.9 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 C19 117.89(15) . . ?
C15 C14 P1 116.66(12) . . ?
C19 C14 P1 125.45(13) . . ?
C16 C15 C14 121.51(16) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C17 C16 C15 119.72(17) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 119.83(16) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 120.17(17) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 120.88(16) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
C25 C20 C21 118.02(16) . . ?
C25 C20 P1 122.56(13) . . ?
C21 C20 P1 119.36(13) . . ?
C22 C21 C20 120.63(16) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C21 120.94(17) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 118.92(18) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C23 C24 C25 120.74(19) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C20 120.73(18) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
C29 O1 C26 107.2(4) . . ?
C29 O1 K1 117.3(3) . . ?
C26 O1 K1 133.8(3) . . ?
C27 C26 O1 107.1(4) . . ?
C27 C26 H26A 110.3 . . ?
O1 C26 H26A 110.3 . . ?
C27 C26 H26B 110.3 . . ?
O1 C26 H26B 110.3 . . ?
H26A C26 H26B 108.5 . . ?
C26 C27 C28 106.3(4) . . ?
C26 C27 H27A 110.5 . . ?
C28 C27 H27A 110.5 . . ?
C26 C27 H27B 110.5 . . ?
C28 C27 H27B 110.5 . . ?
H27A C27 H27B 108.7 . . ?
C29 C28 C27 103.2(3) . . ?
C29 C28 H28A 111.1 . . ?
C27 C28 H28A 111.1 . . ?
C29 C28 H28B 111.1 . . ?
C27 C28 H28B 111.1 . . ?
H28A C28 H28B 109.1 . . ?
O1 C29 C28 106.5(4) . . ?
O1 C29 H29A 110.4 . . ?
C28 C29 H29A 110.4 . . ?
O1 C29 H29B 110.4 . . ?
C28 C29 H29B 110.4 . . ?
H29A C29 H29B 108.6 . . ?
C26A O1A C29A 96.5(10) . . ?
C26A O1A K1 118.0(9) . . ?
C29A O1A K1 113.4(11) . . ?
C27A C26A O1A 107.9(10) . . ?
C27A C26A H26C 110.1 . . ?
O1A C26A H26C 110.1 . . ?
C27A C26A H26D 110.1 . . ?
O1A C26A H26D 110.1 . . ?
H26C C26A H26D 108.4 . . ?
C26A C27A C28A 94.9(8) . . ?
C26A C27A H27C 112.8 . . ?
C28A C27A H27C 112.8 . . ?
C26A C27A H27D 112.8 . . ?
C28A C27A H27D 112.8 . . ?
H27C C27A H27D 110.2 . . ?
C29A C28A C27A 106.0(9) . . ?
C29A C28A H28C 110.5 . . ?
C27A C28A H28C 110.5 . . ?
C29A C28A H28D 110.5 . . ?
C27A C28A H28D 110.5 . . ?
H28C C28A H28D 108.7 . . ?
C28A C29A O1A 107.8(11) . . ?
C28A C29A H29C 110.1 . . ?
O1A C29A H29C 110.1 . . ?
C28A C29A H29D 110.1 . . ?
O1A C29A H29D 110.1 . . ?
H29C C29A H29D 108.5 . . ?
C26B O1B C29B 103.5(12) . . ?
C26B O1B K1 127.6(12) . . ?
C29B O1B K1 128.0(12) . . ?
O1B C26B C27B 107.0(12) . . ?
O1B C26B H26E 110.3 . . ?
C27B C26B H26E 110.3 . . ?
O1B C26B H26F 110.3 . . ?
C27B C26B H26F 110.3 . . ?
H26E C26B H26F 108.6 . . ?
C26B C27B C28B 100.4(14) . . ?
C26B C27B H27E 111.7 . . ?
C28B C27B H27E 111.7 . . ?
C26B C27B H27F 111.7 . . ?
C28B C27B H27F 111.7 . . ?
H27E C27B H27F 109.5 . . ?
C29B C28B C27B 95.5(14) . . ?
C29B C28B H28E 112.6 . . ?
C27B C28B H28E 112.6 . . ?
C29B C28B H28F 112.6 . . ?
C27B C28B H28F 112.6 . . ?
H28E C28B H28F 110.1 . . ?
C28B C29B O1B 103.8(14) . . ?
C28B C29B H29E 111.0 . . ?
O1B C29B H29E 111.0 . . ?
C28B C29B H29F 111.0 . . ?
O1B C29B H29F 111.0 . . ?
H29E C29B H29F 109.0 . . ?
C33 O2 C30 109.20(15) . . ?
C33 O2 K1 125.04(11) . . ?
C30 O2 K1 125.72(12) . . ?
C31A C30 O2 110.2(4) . . ?
O2 C30 C31 106.1(2) . . ?
O2 C30 H30A 110.5 . . ?
C31 C30 H30A 110.5 . . ?
O2 C30 H30B 110.5 . . ?
C31 C30 H30B 110.5 . . ?
H30A C30 H30B 108.7 . . ?
C31A C30 H30C 109.6 . . ?
O2 C30 H30C 109.6 . . ?
C31A C30 H30D 109.6 . . ?
O2 C30 H30D 109.6 . . ?
H30C C30 H30D 108.1 . . ?
C32 C31 C30 104.6(2) . . ?
C32 C31 H31A 110.8 . . ?
C30 C31 H31A 110.8 . . ?
C32 C31 H31B 110.8 . . ?
C30 C31 H31B 110.8 . . ?
H31A C31 H31B 108.9 . . ?
C31 C32 C33 102.5(2) . . ?
C33 C32 C31A 105.1(3) . . ?
C31 C32 H32A 111.3 . . ?
C33 C32 H32A 111.3 . . ?
C31 C32 H32B 111.3 . . ?
C33 C32 H32B 111.3 . . ?
H32A C32 H32B 109.2 . . ?
C33 C32 H32C 110.7 . . ?
C31A C32 H32C 110.7 . . ?
C33 C32 H32D 110.7 . . ?
C31A C32 H32D 110.7 . . ?
H32C C32 H32D 108.8 . . ?
O2 C33 C32 106.93(16) . . ?
O2 C33 H33A 110.3 . . ?
C32 C33 H33A 110.3 . . ?
O2 C33 H33B 110.3 . . ?
C32 C33 H33B 110.3 . . ?
H33A C33 H33B 108.6 . . ?
C30 C31A C32 105.6(5) . . ?
C30 C31A H31C 110.6 . . ?
C32 C31A H31C 110.6 . . ?
C30 C31A H31D 110.6 . . ?
C32 C31A H31D 110.6 . . ?
H31C C31A H31D 108.7 . . ?
C37 O3 C34 104.86(14) . . ?
C37 O3 K1 119.80(11) . . ?
C34 O3 K1 129.62(12) . . ?
O3 C34 C35 104.92(16) . . ?
O3 C34 H34A 110.8 . . ?
C35 C34 H34A 110.8 . . ?
O3 C34 H34B 110.8 . . ?
C35 C34 H34B 110.8 . . ?
H34A C34 H34B 108.8 . . ?
C36A C35 C34 99.0(6) . . ?
C34 C35 C36 104.75(19) . . ?
C34 C35 H35A 110.8 . . ?
C36 C35 H35A 110.8 . . ?
C34 C35 H35B 110.8 . . ?
C36 C35 H35B 110.8 . . ?
H35A C35 H35B 108.9 . . ?
C36A C35 H35C 112.0 . . ?
C34 C35 H35C 112.0 . . ?
C36A C35 H35D 112.0 . . ?
C34 C35 H35D 112.0 . . ?
H35C C35 H35D 109.7 . . ?
C37 C36 C35 103.0(2) . . ?
C37 C36 H36A 111.2 . . ?
C35 C36 H36A 111.2 . . ?
C37 C36 H36B 111.2 . . ?
C35 C36 H36B 111.2 . . ?
H36A C36 H36B 109.1 . . ?
O3 C37 C36A 106.7(5) . . ?
O3 C37 C36 105.60(18) . . ?
O3 C37 H37A 110.6 . . ?
C36 C37 H37A 110.6 . . ?
O3 C37 H37B 110.6 . . ?
C36 C37 H37B 110.6 . . ?
H37A C37 H37B 108.8 . . ?
O3 C37 H37C 110.4 . . ?
C36A C37 H37C 110.4 . . ?
O3 C37 H37D 110.4 . . ?
C36A C37 H37D 110.4 . . ?
H37C C37 H37D 108.6 . . ?
C35 C36A C37 106.3(7) . . ?
C35 C36A H36C 110.5 . . ?
C37 C36A H36C 110.5 . . ?
C35 C36A H36D 110.5 . . ?
C37 C36A H36D 110.5 . . ?
H36C C36A H36D 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 S1 N1 C1 32.21(14) . . . . ?
N3 S1 N1 C1 170.13(12) . . . . ?
C13 S1 N1 C1 -85.67(13) . . . . ?
K1 S1 N1 C1 -152.62(16) . . . . ?
N2 S1 N1 K1 -175.17(6) . . . . ?
N3 S1 N1 K1 -37.26(9) . . . . ?
C13 S1 N1 K1 66.95(8) . . . . ?
S1 N1 C1 C2 -74.24(17) . . . . ?
K1 N1 C1 C2 134.09(12) . . . . ?
S1 N1 C1 C4 168.23(11) . . . . ?
K1 N1 C1 C4 16.56(15) . . . . ?
S1 N1 C1 C3 51.00(19) . . . . ?
K1 N1 C1 C3 -100.66(14) . . . . ?
N3 S1 N2 C9 56.50(16) . . . . ?
N1 S1 N2 C9 -171.79(13) . . . . ?
C13 S1 N2 C9 -53.53(15) . . . . ?
K1 S1 N2 C9 -179.03(9) . . . . ?
N2 S1 N3 C5 66.01(15) . . . . ?
N1 S1 N3 C5 -65.39(14) . . . . ?
C13 S1 N3 C5 -177.93(13) . . . . ?
K1 S1 N3 C5 -90.92(12) . . . . ?
S1 N3 C5 C6 -154.47(12) . . . . ?
S1 N3 C5 C7 88.44(15) . . . . ?
S1 N3 C5 C8 -34.66(19) . . . . ?
S1 N2 C9 C12 -148.56(13) . . . . ?
S1 N2 C9 C10 -29.2(2) . . . . ?
S1 N2 C9 C11 95.65(16) . . . . ?
N2 S1 C13 P1 177.66(8) . . . . ?
N3 S1 C13 P1 50.37(10) . . . . ?
N1 S1 C13 P1 -63.52(10) . . . . ?
K1 S1 C13 P1 -24.28(8) . . . . ?
C14 P1 C13 S1 143.23(9) . . . . ?
C20 P1 C13 S1 -113.46(9) . . . . ?
K1 P1 C13 S1 27.26(9) . . . . ?
C20 P1 C14 C15 101.37(13) . . . . ?
C13 P1 C14 C15 -154.19(13) . . . . ?
K1 P1 C14 C15 -48.31(13) . . . . ?
C20 P1 C14 C19 -77.83(15) . . . . ?
C13 P1 C14 C19 26.61(16) . . . . ?
K1 P1 C14 C19 132.50(13) . . . . ?
C19 C14 C15 C16 0.6(2) . . . . ?
P1 C14 C15 C16 -178.70(13) . . . . ?
C14 C15 C16 C17 -0.8(3) . . . . ?
C15 C16 C17 C18 0.6(3) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C17 C18 C19 C14 -0.1(3) . . . . ?
C15 C14 C19 C18 -0.1(2) . . . . ?
P1 C14 C19 C18 179.08(13) . . . . ?
C14 P1 C20 C25 -21.71(18) . . . . ?
C13 P1 C20 C25 -127.18(17) . . . . ?
K1 P1 C20 C25 116.40(16) . . . . ?
C14 P1 C20 C21 161.04(14) . . . . ?
C13 P1 C20 C21 55.58(15) . . . . ?
K1 P1 C20 C21 -60.84(16) . . . . ?
C25 C20 C21 C22 0.8(3) . . . . ?
P1 C20 C21 C22 178.14(13) . . . . ?
C20 C21 C22 C23 0.0(3) . . . . ?
C21 C22 C23 C24 -0.5(3) . . . . ?
C22 C23 C24 C25 0.2(4) . . . . ?
C23 C24 C25 C20 0.6(4) . . . . ?
C21 C20 C25 C24 -1.1(3) . . . . ?
P1 C20 C25 C24 -178.35(19) . . . . ?
C29 O1 C26 C27 -1.9(6) . . . . ?
K1 O1 C26 C27 -165.9(3) . . . . ?
O1 C26 C27 C28 -17.2(5) . . . . ?
C26 C27 C28 C29 29.4(4) . . . . ?
C26 O1 C29 C28 20.6(6) . . . . ?
K1 O1 C29 C28 -172.3(3) . . . . ?
C27 C28 C29 O1 -30.5(5) . . . . ?
C29A O1A C26A C27A 51.0(15) . . . . ?
K1 O1A C26A C27A 171.9(8) . . . . ?
O1A C26A C27A C28A -50.3(13) . . . . ?
C26A C27A C28A C29A 28.5(14) . . . . ?
C27A C28A C29A O1A -0.1(18) . . . . ?
C26A O1A C29A C28A -28.4(17) . . . . ?
K1 O1A C29A C28A -152.7(10) . . . . ?
C29B O1B C26B C27B 2(3) . . . . ?
K1 O1B C26B C27B 171.6(15) . . . . ?
O1B C26B C27B C28B -33(3) . . . . ?
C26B C27B C28B C29B 50(3) . . . . ?
C27B C28B C29B O1B -51(3) . . . . ?
C26B O1B C29B C28B 32(3) . . . . ?
K1 O1B C29B C28B -138(2) . . . . ?
C33 O2 C30 C31A 18.1(8) . . . . ?
K1 O2 C30 C31A -164.0(7) . . . . ?
C33 O2 C30 C31 -8.0(3) . . . . ?
K1 O2 C30 C31 169.8(3) . . . . ?
O2 C30 C31 C32 25.7(4) . . . . ?
C30 C31 C32 C33 -32.3(4) . . . . ?
C30 O2 C33 C32 -12.8(2) . . . . ?
K1 O2 C33 C32 169.41(13) . . . . ?
C31 C32 C33 O2 28.2(3) . . . . ?
C31A C32 C33 O2 3.5(7) . . . . ?
O2 C30 C31A C32 -15.1(11) . . . . ?
C33 C32 C31A C30 7.0(11) . . . . ?
C37 O3 C34 C35 -40.35(19) . . . . ?
K1 O3 C34 C35 112.17(16) . . . . ?
O3 C34 C35 C36A 41.7(10) . . . . ?
O3 C34 C35 C36 24.2(3) . . . . ?
C34 C35 C36 C37 -0.4(4) . . . . ?
C34 O3 C37 C36A 21.6(12) . . . . ?
K1 O3 C37 C36A -134.3(11) . . . . ?
C34 O3 C37 C36 40.4(3) . . . . ?
K1 O3 C37 C36 -115.4(3) . . . . ?
C35 C36 C37 O3 -23.8(4) . . . . ?
C34 C35 C36A C37 -27.7(16) . . . . ?
O3 C37 C36A C35 5.2(18) . . . . ?

_refine_diff_density_max         0.347
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 2104540'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2021-08-20 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C50 H78 Cl N6 P2 S2 Tb, 0.383(C4 H8 O), 0.117(C5 H12)'
_chemical_formula_sum            'C52.12 H82.47 Cl N6 O0.38 P2 S2 Tb'
_chemical_formula_weight         1119.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0667 0.0580 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0998 0.0984 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.3496 2.7654 '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                   35.479(3)
_cell_length_b                   15.397(2)
_cell_length_c                   20.521(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.93(2)
_cell_angle_gamma                90
_cell_volume                     11169(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9983
_cell_measurement_theta_min      2.248
_cell_measurement_theta_max      22.385

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_F_000             4674
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    0.793
_shelx_estimated_absorpt_T_min   0.905
_shelx_estimated_absorpt_T_max   0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4008
_exptl_absorpt_correction_T_max  0.4268
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.56086
_diffrn_radiation_type           AgK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            118347
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.572
_diffrn_reflns_theta_max         22.621
_diffrn_reflns_theta_full        19.665
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15074
_reflns_number_gt                11905
_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       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_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)+(0.0188P)²+14.4464P] 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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.000040(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         15074
_refine_ls_number_parameters     653
_refine_ls_number_restraints     202
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0594
_refine_ls_wR_factor_gt          0.0542
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.004
_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
C1A C 0.5146(12) 0.940(3) 0.8746(16) 0.032(4) Uani 0.117(3) 1 d D U P A -1
H1AA H 0.536884 0.903449 0.872299 0.048 Uiso 0.117(3) 1 calc R U P A -1
H1AB H 0.492594 0.904243 0.881874 0.048 Uiso 0.117(3) 1 calc R U P A -1
H1AC H 0.519060 0.981757 0.910722 0.048 Uiso 0.117(3) 1 calc R U P A -1
C2A C 0.507(4) 0.989(4) 0.811(2) 0.024(3) Uani 0.117(3) 1 d D U P A -1
H2AA H 0.528146 1.030533 0.806743 0.029 Uiso 0.117(3) 1 calc R U P A -1
H2AB H 0.483643 1.023912 0.813075 0.029 Uiso 0.117(3) 1 calc R U P A -1
C3A C 0.5029(18) 0.9318(11) 0.7517(18) 0.021(5) Uani 0.117(3) 1 d D U P A -1
H3AA H 0.527541 0.903600 0.746420 0.025 Uiso 0.117(3) 1 calc R U P A -1
H3AB H 0.484389 0.885526 0.758973 0.025 Uiso 0.117(3) 1 calc R U P A -1
C4A C 0.490(4) 0.979(4) 0.690(2) 0.033(3) Uani 0.117(3) 1 d D U P A -1
H4AA H 0.510603 1.019376 0.678730 0.039 Uiso 0.117(3) 1 calc R U P A -1
H4AB H 0.467780 1.014923 0.697167 0.039 Uiso 0.117(3) 1 calc R U P A -1
C5A C 0.4804(13) 0.920(3) 0.6320(17) 0.032(4) Uani 0.117(3) 1 d D U P A -1
H5AA H 0.473365 0.955649 0.593050 0.048 Uiso 0.117(3) 1 calc R U P A -1
H5AB H 0.459169 0.883070 0.641124 0.048 Uiso 0.117(3) 1 calc R U P A -1
H5AC H 0.502391 0.884454 0.624352 0.048 Uiso 0.117(3) 1 calc R U P A -1
O1B O 0.5007(4) 1.0354(3) 0.7649(3) 0.0357(19) Uani 0.383(3) 1 d D U P A -2
C2B C 0.5080(9) 0.9739(12) 0.8165(6) 0.024(3) Uani 0.383(3) 1 d D U P A -2
H2BA H 0.486890 0.972941 0.845074 0.029 Uiso 0.383(3) 1 calc R U P A -2
H2BB H 0.531593 0.989064 0.843463 0.029 Uiso 0.383(3) 1 calc R U P A -2
C3B C 0.5119(6) 0.8864(8) 0.7840(9) 0.019(2) Uani 0.383(3) 1 d D U P A -2
H3BA H 0.503187 0.838578 0.811208 0.023 Uiso 0.383(3) 1 calc R U P A -2
H3BB H 0.538378 0.875177 0.774380 0.023 Uiso 0.383(3) 1 calc R U P A -2
C4B C 0.4857(8) 0.8982(9) 0.7207(11) 0.038(4) Uani 0.383(3) 1 d D U P A -2
H4BA H 0.492542 0.858322 0.685767 0.045 Uiso 0.383(3) 1 calc R U P A -2
H4BB H 0.458800 0.889270 0.728501 0.045 Uiso 0.383(3) 1 calc R U P A -2
C5B C 0.4935(8) 0.9926(13) 0.7039(6) 0.033(3) Uani 0.383(3) 1 d D U P A -2
H5BA H 0.515769 0.996742 0.678046 0.039 Uiso 0.383(3) 1 calc R U P A -2
H5BB H 0.471412 1.018540 0.678329 0.039 Uiso 0.383(3) 1 calc R U P A -2
Tb1 Tb 0.64114(2) 0.57337(2) 0.57633(2) 0.01078(3) Uani 1 1 d . . . . .
Cl1 Cl 0.67946(2) 0.64056(3) 0.67882(3) 0.01687(11) Uani 1 1 d . . . . .
C1 C 0.58481(6) 0.42690(14) 0.47804(10) 0.0148(4) Uani 1 1 d . . . . .
S1 S 0.66180(2) 0.40595(3) 0.50322(3) 0.01167(10) Uani 1 1 d . . . . .
P1 P 0.64868(2) 0.38405(4) 0.64390(3) 0.01347(11) Uani 1 1 d . . . . .
N1 N 0.62295(5) 0.45887(11) 0.50414(8) 0.0124(4) Uani 1 1 d . . . . .
C2 C 0.57445(6) 0.46863(15) 0.41095(11) 0.0198(5) Uani 1 1 d . . . . .
H2A H 0.589202 0.441335 0.378279 0.030 Uiso 1 1 calc R U . . .
H2B H 0.580133 0.530901 0.413285 0.030 Uiso 1 1 calc R U . . .
H2C H 0.547410 0.460308 0.398464 0.030 Uiso 1 1 calc R U . . .
S2 S 0.59812(2) 0.74767(3) 0.55670(3) 0.01192(10) Uani 1 1 d . . . . .
P2 P 0.59742(2) 0.92031(4) 0.63540(3) 0.01417(11) Uani 1 1 d . . . . .
N2 N 0.68834(5) 0.48442(11) 0.53129(8) 0.0125(4) Uani 1 1 d . . . . .
N3 N 0.67117(5) 0.34492(11) 0.44911(9) 0.0155(4) Uani 1 1 d . . . . .
C3 C 0.58002(7) 0.32823(14) 0.47303(11) 0.0196(5) Uani 1 1 d . . . . .
H3A H 0.555209 0.314646 0.450622 0.029 Uiso 1 1 calc R U . . .
H3B H 0.581841 0.303007 0.517038 0.029 Uiso 1 1 calc R U . . .
H3C H 0.599935 0.303894 0.448243 0.029 Uiso 1 1 calc R U . . .
N4 N 0.58903(5) 0.66214(11) 0.59716(8) 0.0121(4) Uani 1 1 d . . . . .
C4 C 0.55718(6) 0.46084(15) 0.52547(11) 0.0191(5) Uani 1 1 d . . . . .
H4A H 0.559987 0.523927 0.530007 0.029 Uiso 1 1 calc R U . . .
H4B H 0.562666 0.433274 0.568274 0.029 Uiso 1 1 calc R U . . .
H4C H 0.531214 0.447049 0.508467 0.029 Uiso 1 1 calc R U . . .
N5 N 0.62919(5) 0.70037(11) 0.51674(9) 0.0128(4) Uani 1 1 d . . . . .
C5 C 0.73088(6) 0.47913(14) 0.53677(11) 0.0153(4) Uani 1 1 d . . . . .
N6 N 0.56790(5) 0.80747(11) 0.52480(9) 0.0157(4) Uani 1 1 d . . . . .
C6 C 0.74486(6) 0.54098(15) 0.59170(11) 0.0197(5) Uani 1 1 d . . . . .
H6A H 0.772576 0.542761 0.595268 0.030 Uiso 1 1 calc R U . . .
H6B H 0.736150 0.520584 0.633077 0.030 Uiso 1 1 calc R U . . .
H6C H 0.734852 0.599321 0.582025 0.030 Uiso 1 1 calc R U . . .
C9 C 0.67404(7) 0.35743(14) 0.37800(10) 0.0169(5) Uani 1 1 d . . . . .
C8 C 0.74699(6) 0.38858(15) 0.55381(11) 0.0197(5) Uani 1 1 d . . . . .
H8A H 0.737583 0.347085 0.520020 0.029 Uiso 1 1 calc R U . . .
H8B H 0.738983 0.370226 0.596218 0.029 Uiso 1 1 calc R U . . .
H8C H 0.774676 0.390638 0.556055 0.029 Uiso 1 1 calc R U . . .
C7 C 0.74642(7) 0.51107(15) 0.47365(11) 0.0202(5) Uani 1 1 d . . . . .
H7A H 0.740374 0.468677 0.438684 0.030 Uiso 1 1 calc R U . . .
H7B H 0.773925 0.517844 0.480827 0.030 Uiso 1 1 calc R U . . .
H7C H 0.734895 0.567113 0.461059 0.030 Uiso 1 1 calc R U . . .
C11 C 0.71242(7) 0.32046(16) 0.36291(11) 0.0235(5) Uani 1 1 d . . . . .
H11A H 0.714787 0.323802 0.315751 0.035 Uiso 1 1 calc R U . . .
H11B H 0.714276 0.259701 0.377057 0.035 Uiso 1 1 calc R U . . .
H11C H 0.732736 0.354213 0.386280 0.035 Uiso 1 1 calc R U . . .
C10 C 0.67002(7) 0.45126(14) 0.35423(11) 0.0200(5) Uani 1 1 d . . . . .
H10A H 0.668769 0.452488 0.306347 0.030 Uiso 1 1 calc R U . . .
H10B H 0.691885 0.485098 0.372212 0.030 Uiso 1 1 calc R U . . .
H10C H 0.646813 0.476387 0.368886 0.030 Uiso 1 1 calc R U . . .
C12 C 0.64349(7) 0.30138(15) 0.34122(11) 0.0227(5) Uani 1 1 d . . . . .
H12A H 0.647442 0.300621 0.294540 0.034 Uiso 1 1 calc R U . . .
H12B H 0.618481 0.325673 0.347156 0.034 Uiso 1 1 calc R U . . .
H12C H 0.644995 0.241994 0.358434 0.034 Uiso 1 1 calc R U . . .
C13 C 0.66050(6) 0.32763(13) 0.56900(10) 0.0136(4) Uani 1 1 d . . . . .
H13A H 0.685422 0.298832 0.576849 0.016 Uiso 1 1 calc R U . . .
H13B H 0.641271 0.282561 0.556828 0.016 Uiso 1 1 calc R U . . .
C14 C 0.60969(6) 0.31971(14) 0.67248(11) 0.0165(5) Uani 1 1 d . . . . .
C15 C 0.59716(7) 0.23957(15) 0.64753(12) 0.0222(5) Uani 1 1 d . . . . .
H15 H 0.608302 0.215398 0.611155 0.027 Uiso 1 1 calc R U . . .
C16 C 0.56858(7) 0.19466(17) 0.67525(13) 0.0298(6) Uani 1 1 d . . . . .
H16 H 0.560143 0.140336 0.657532 0.036 Uiso 1 1 calc R U . . .
C17 C 0.55245(8) 0.22860(19) 0.72826(13) 0.0340(7) Uani 1 1 d . . . . .
H17 H 0.533017 0.197575 0.747305 0.041 Uiso 1 1 calc R U . . .
C18 C 0.56452(8) 0.30788(18) 0.75383(13) 0.0327(6) Uani 1 1 d . . . . .
H18 H 0.553323 0.331330 0.790393 0.039 Uiso 1 1 calc R U . . .
C19 C 0.59299(7) 0.35337(16) 0.72621(12) 0.0236(5) Uani 1 1 d . . . . .
H19 H 0.601146 0.407832 0.744038 0.028 Uiso 1 1 calc R U . . .
C20 C 0.68692(6) 0.34974(14) 0.70419(10) 0.0162(5) Uani 1 1 d . . . . .
C21 C 0.70898(7) 0.41275(15) 0.73743(11) 0.0197(5) Uani 1 1 d . . . . .
H21 H 0.704616 0.472451 0.727811 0.024 Uiso 1 1 calc R U . . .
C22 C 0.73746(7) 0.38860(18) 0.78484(12) 0.0261(6) Uani 1 1 d . . . . .
H22 H 0.752367 0.431897 0.807768 0.031 Uiso 1 1 calc R U . . .
C23 C 0.74411(7) 0.30220(18) 0.79861(12) 0.0288(6) Uani 1 1 d . . . . .
H23 H 0.763660 0.286069 0.830882 0.035 Uiso 1 1 calc R U . . .
C24 C 0.72251(7) 0.23889(17) 0.76575(12) 0.0286(6) Uani 1 1 d . . . . .
H24 H 0.727298 0.179313 0.775240 0.034 Uiso 1 1 calc R U . . .
C25 C 0.69390(7) 0.26211(15) 0.71901(12) 0.0230(5) Uani 1 1 d . . . . .
H25 H 0.678881 0.218386 0.696831 0.028 Uiso 1 1 calc R U . . .
C26 C 0.56450(6) 0.65854(14) 0.65285(11) 0.0150(4) Uani 1 1 d . . . . .
C27 C 0.57697(7) 0.57536(14) 0.68980(11) 0.0198(5) Uani 1 1 d . . . . .
H27A H 0.574139 0.525655 0.659949 0.030 Uiso 1 1 calc R U . . .
H27B H 0.561217 0.566527 0.726189 0.030 Uiso 1 1 calc R U . . .
H27C H 0.603527 0.580757 0.706857 0.030 Uiso 1 1 calc R U . . .
C28 C 0.56899(7) 0.73411(15) 0.70079(11) 0.0219(5) Uani 1 1 d . . . . .
H28A H 0.560880 0.788002 0.678360 0.033 Uiso 1 1 calc R U . . .
H28B H 0.595591 0.739193 0.717660 0.033 Uiso 1 1 calc R U . . .
H28C H 0.553396 0.723754 0.737179 0.033 Uiso 1 1 calc R U . . .
C29 C 0.52269(6) 0.64991(17) 0.62903(12) 0.0253(5) Uani 1 1 d . . . . .
H29A H 0.514303 0.702498 0.605096 0.038 Uiso 1 1 calc R U . . .
H29B H 0.507789 0.642228 0.666665 0.038 Uiso 1 1 calc R U . . .
H29C H 0.519164 0.599449 0.600036 0.038 Uiso 1 1 calc R U . . .
C30 C 0.65253(6) 0.74295(14) 0.46840(11) 0.0162(5) Uani 1 1 d . . . . .
C31 C 0.69391(7) 0.73034(18) 0.49413(14) 0.0341(7) Uani 1 1 d . . . . .
H31A H 0.699321 0.668157 0.499051 0.051 Uiso 1 1 calc R U . . .
H31B H 0.698561 0.759105 0.536666 0.051 Uiso 1 1 calc R U . . .
H31C H 0.710365 0.755680 0.463176 0.051 Uiso 1 1 calc R U . . .
C32 C 0.64653(7) 0.83988(14) 0.45553(12) 0.0230(5) Uani 1 1 d . . . . .
H32A H 0.659983 0.857285 0.417873 0.035 Uiso 1 1 calc R U . . .
H32B H 0.656301 0.872943 0.494160 0.035 Uiso 1 1 calc R U . . .
H32C H 0.619445 0.851619 0.446314 0.035 Uiso 1 1 calc R U . . .
C33 C 0.64466(9) 0.69332(17) 0.40417(13) 0.0369(7) Uani 1 1 d . . . . .
H33A H 0.618152 0.701494 0.387630 0.055 Uiso 1 1 calc R U . . .
H33B H 0.649603 0.631356 0.411730 0.055 Uiso 1 1 calc R U . . .
H33C H 0.661163 0.715284 0.371978 0.055 Uiso 1 1 calc R U . . .
C34 C 0.53699(6) 0.78987(14) 0.47310(12) 0.0200(5) Uani 1 1 d . . . . .
C35 C 0.54623(7) 0.83647(16) 0.41056(12) 0.0290(6) Uani 1 1 d . . . . .
H35A H 0.567975 0.808349 0.392996 0.043 Uiso 1 1 calc R U . . .
H35B H 0.552313 0.897392 0.420507 0.043 Uiso 1 1 calc R U . . .
H35C H 0.524321 0.833532 0.378125 0.043 Uiso 1 1 calc R U . . .
C36 C 0.50146(7) 0.83161(17) 0.49646(14) 0.0313(6) Uani 1 1 d . . . . .
H36A H 0.505930 0.893771 0.503945 0.047 Uiso 1 1 calc R U . . .
H36B H 0.495414 0.804037 0.537320 0.047 Uiso 1 1 calc R U . . .
H36C H 0.480267 0.823807 0.463091 0.047 Uiso 1 1 calc R U . . .
C37 C 0.53051(7) 0.69338(15) 0.45728(12) 0.0261(6) Uani 1 1 d . . . . .
H37A H 0.510405 0.687509 0.421701 0.039 Uiso 1 1 calc R U . . .
H37B H 0.523049 0.663172 0.496201 0.039 Uiso 1 1 calc R U . . .
H37C H 0.553917 0.667804 0.443843 0.039 Uiso 1 1 calc R U . . .
C38 C 0.62430(6) 0.82403(13) 0.61065(11) 0.0142(4) Uani 1 1 d . . . . .
H38A H 0.646420 0.844634 0.588707 0.017 Uiso 1 1 calc R U . . .
H38B H 0.634073 0.792627 0.650692 0.017 Uiso 1 1 calc R U . . .
C39 C 0.62361(6) 0.94283(13) 0.71439(11) 0.0149(4) Uani 1 1 d . . . . .
C40 C 0.65895(7) 0.91010(15) 0.73672(11) 0.0208(5) Uani 1 1 d . . . . .
H40 H 0.672466 0.875231 0.708453 0.025 Uiso 1 1 calc R U . . .
C41 C 0.67472(7) 0.92744(15) 0.79933(12) 0.0232(5) Uani 1 1 d . . . . .
H41 H 0.698940 0.904764 0.813577 0.028 Uiso 1 1 calc R U . . .
C42 C 0.65547(7) 0.97743(16) 0.84108(12) 0.0260(6) Uani 1 1 d . . . . .
H42 H 0.666178 0.988596 0.884293 0.031 Uiso 1 1 calc R U . . .
C43 C 0.62060(7) 1.01120(18) 0.81993(13) 0.0313(6) Uani 1 1 d . . . . .
H43 H 0.607355 1.046420 0.848366 0.038 Uiso 1 1 calc R U . . .
C44 C 0.60489(7) 0.99384(16) 0.75735(12) 0.0247(5) Uani 1 1 d . . . . .
H44 H 0.580776 1.017255 0.743333 0.030 Uiso 1 1 calc R U . . .
C45 C 0.61642(7) 1.00332(13) 0.58277(11) 0.0171(5) Uani 1 1 d . . . . .
C46 C 0.65275(7) 1.03834(14) 0.59306(12) 0.0212(5) Uani 1 1 d . . . . .
H46 H 0.669044 1.019940 0.629614 0.025 Uiso 1 1 calc R U . . .
C47 C 0.66526(8) 1.09968(15) 0.55046(13) 0.0259(6) Uani 1 1 d . . . . .
H47 H 0.689904 1.123651 0.558259 0.031 Uiso 1 1 calc R U . . .
C48 C 0.64204(8) 1.12602(15) 0.49679(12) 0.0273(6) Uani 1 1 d . . . . .
H48 H 0.650929 1.167056 0.467111 0.033 Uiso 1 1 calc R U . . .
C49 C 0.60604(8) 1.09299(15) 0.48616(12) 0.0299(6) Uani 1 1 d . . . . .
H49 H 0.589935 1.111810 0.449506 0.036 Uiso 1 1 calc R U . . .
C50 C 0.59317(7) 1.03185(14) 0.52920(11) 0.0221(5) Uani 1 1 d . . . . .
H50 H 0.568214 1.009488 0.521782 0.026 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
C1A C2A 1.51(3) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A C3A 1.51(3) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.51(3) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A C5A 1.51(3) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
O1B C5B 1.419(13) . ?
O1B C2B 1.428(13) . ?
C2B C3B 1.516(18) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.543(10) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B C5B 1.52(2) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
Tb1 N5 2.3259(17) . ?
Tb1 N1 2.3568(17) . ?
Tb1 N4 2.3676(17) . ?
Tb1 N2 2.4085(18) . ?
Tb1 Cl1 2.6174(7) . ?
Tb1 S2 3.0966(6) . ?
Tb1 S1 3.1018(6) . ?
Tb1 P1 3.2291(6) . ?
C1 N1 1.495(3) . ?
C1 C3 1.531(3) . ?
C1 C4 1.531(3) . ?
C1 C2 1.535(3) . ?
S1 N3 1.5133(18) . ?
S1 N1 1.6027(18) . ?
S1 N2 1.6077(18) . ?
S1 C13 1.814(2) . ?
P1 C20 1.834(2) . ?
P1 C14 1.838(2) . ?
P1 C13 1.845(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
S2 N6 1.5182(18) . ?
S2 N5 1.6042(18) . ?
S2 N4 1.6042(17) . ?
S2 C38 1.815(2) . ?
P2 C39 1.831(2) . ?
P2 C45 1.838(2) . ?
P2 C38 1.857(2) . ?
N2 C5 1.506(3) . ?
N3 C9 1.484(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N4 C26 1.496(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N5 C30 1.497(3) . ?
C5 C6 1.526(3) . ?
C5 C7 1.532(3) . ?
C5 C8 1.536(3) . ?
N6 C34 1.484(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 C10 1.528(3) . ?
C9 C11 1.532(3) . ?
C9 C12 1.533(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.394(3) . ?
C14 C19 1.396(3) . ?
C15 C16 1.389(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.388(3) . ?
C20 C25 1.400(3) . ?
C21 C22 1.392(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C28 1.523(3) . ?
C26 C29 1.527(3) . ?
C26 C27 1.534(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.527(3) . ?
C30 C33 1.528(3) . ?
C30 C31 1.529(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.528(3) . ?
C34 C35 1.530(3) . ?
C34 C37 1.534(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C44 1.391(3) . ?
C39 C40 1.392(3) . ?
C40 C41 1.383(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.376(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.377(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.381(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.388(3) . ?
C45 C46 1.397(3) . ?
C46 C47 1.386(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.378(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.375(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.394(3) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?

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
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1A C2A C3A 114(4) . . ?
C1A C2A H2AA 108.8 . . ?
C3A C2A H2AA 108.8 . . ?
C1A C2A H2AB 108.8 . . ?
C3A C2A H2AB 108.8 . . ?
H2AA C2A H2AB 107.7 . . ?
C4A C3A C2A 114(4) . . ?
C4A C3A H3AA 108.8 . . ?
C2A C3A H3AA 108.8 . . ?
C4A C3A H3AB 108.8 . . ?
C2A C3A H3AB 108.8 . . ?
H3AA C3A H3AB 107.7 . . ?
C3A C4A C5A 114(4) . . ?
C3A C4A H4AA 108.8 . . ?
C5A C4A H4AA 108.8 . . ?
C3A C4A H4AB 108.8 . . ?
C5A C4A H4AB 108.8 . . ?
H4AA C4A H4AB 107.7 . . ?
C4A C5A H5AA 109.5 . . ?
C4A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C4A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C5B O1B C2B 110.7(11) . . ?
O1B C2B C3B 106.3(9) . . ?
O1B C2B H2BA 110.5 . . ?
C3B C2B H2BA 110.5 . . ?
O1B C2B H2BB 110.5 . . ?
C3B C2B H2BB 110.5 . . ?
H2BA C2B H2BB 108.7 . . ?
C2B C3B C4B 101.2(11) . . ?
C2B C3B H3BA 111.5 . . ?
C4B C3B H3BA 111.5 . . ?
C2B C3B H3BB 111.5 . . ?
C4B C3B H3BB 111.5 . . ?
H3BA C3B H3BB 109.4 . . ?
C5B C4B C3B 101.2(11) . . ?
C5B C4B H4BA 111.5 . . ?
C3B C4B H4BA 111.5 . . ?
C5B C4B H4BB 111.5 . . ?
C3B C4B H4BB 111.5 . . ?
H4BA C4B H4BB 109.4 . . ?
O1B C5B C4B 105.4(10) . . ?
O1B C5B H5BA 110.7 . . ?
C4B C5B H5BA 110.7 . . ?
O1B C5B H5BB 110.7 . . ?
C4B C5B H5BB 110.7 . . ?
H5BA C5B H5BB 108.8 . . ?
N5 Tb1 N1 105.71(6) . . ?
N5 Tb1 N4 59.97(6) . . ?
N1 Tb1 N4 111.68(6) . . ?
N5 Tb1 N2 112.19(6) . . ?
N1 Tb1 N2 59.69(6) . . ?
N4 Tb1 N2 167.73(6) . . ?
N5 Tb1 Cl1 98.56(5) . . ?
N1 Tb1 Cl1 153.64(4) . . ?
N4 Tb1 Cl1 89.23(5) . . ?
N2 Tb1 Cl1 101.71(4) . . ?
N5 Tb1 S2 30.39(4) . . ?
N1 Tb1 S2 117.47(4) . . ?
N4 Tb1 S2 30.60(4) . . ?
N2 Tb1 S2 142.58(4) . . ?
Cl1 Tb1 S2 88.746(19) . . ?
N5 Tb1 S1 118.97(4) . . ?
N1 Tb1 S1 30.43(4) . . ?
N4 Tb1 S1 141.98(4) . . ?
N2 Tb1 S1 30.78(4) . . ?
Cl1 Tb1 S1 126.095(16) . . ?
S2 Tb1 S1 142.340(16) . . ?
N5 Tb1 P1 171.62(4) . . ?
N1 Tb1 P1 66.60(4) . . ?
N4 Tb1 P1 118.73(4) . . ?
N2 Tb1 P1 67.47(4) . . ?
Cl1 Tb1 P1 89.635(18) . . ?
S2 Tb1 P1 149.302(16) . . ?
S1 Tb1 P1 56.169(16) . . ?
N1 C1 C3 116.26(17) . . ?
N1 C1 C4 105.60(17) . . ?
C3 C1 C4 107.92(18) . . ?
N1 C1 C2 108.85(17) . . ?
C3 C1 C2 109.79(18) . . ?
C4 C1 C2 108.07(18) . . ?
N3 S1 N1 124.59(10) . . ?
N3 S1 N2 124.79(10) . . ?
N1 S1 N2 95.26(9) . . ?
N3 S1 C13 98.89(10) . . ?
N1 S1 C13 104.61(10) . . ?
N2 S1 C13 106.54(10) . . ?
N3 S1 Tb1 161.24(7) . . ?
N1 S1 Tb1 48.13(6) . . ?
N2 S1 Tb1 50.04(6) . . ?
C13 S1 Tb1 99.81(7) . . ?
C20 P1 C14 99.38(10) . . ?
C20 P1 C13 102.61(10) . . ?
C14 P1 C13 104.08(10) . . ?
C20 P1 Tb1 125.38(7) . . ?
C14 P1 Tb1 125.93(7) . . ?
C13 P1 Tb1 94.80(7) . . ?
C1 N1 S1 125.54(14) . . ?
C1 N1 Tb1 131.45(13) . . ?
S1 N1 Tb1 101.44(8) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N6 S2 N5 123.07(10) . . ?
N6 S2 N4 123.72(10) . . ?
N5 S2 N4 93.98(9) . . ?
N6 S2 C38 100.11(10) . . ?
N5 S2 C38 105.53(10) . . ?
N4 S2 C38 109.34(10) . . ?
N6 S2 Tb1 154.64(7) . . ?
N5 S2 Tb1 47.18(6) . . ?
N4 S2 Tb1 48.70(6) . . ?
C38 S2 Tb1 105.15(7) . . ?
C39 P2 C45 101.81(10) . . ?
C39 P2 C38 99.20(10) . . ?
C45 P2 C38 99.88(10) . . ?
C5 N2 S1 122.58(14) . . ?
C5 N2 Tb1 136.68(13) . . ?
S1 N2 Tb1 99.18(8) . . ?
C9 N3 S1 132.76(15) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C26 N4 S2 125.58(14) . . ?
C26 N4 Tb1 129.14(13) . . ?
S2 N4 Tb1 100.70(8) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C30 N5 S2 125.70(14) . . ?
C30 N5 Tb1 129.07(13) . . ?
S2 N5 Tb1 102.43(8) . . ?
N2 C5 C6 106.37(17) . . ?
N2 C5 C7 110.53(17) . . ?
C6 C5 C7 107.84(18) . . ?
N2 C5 C8 114.66(18) . . ?
C6 C5 C8 107.90(18) . . ?
C7 C5 C8 109.27(18) . . ?
C34 N6 S2 130.43(15) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C9 C10 115.10(18) . . ?
N3 C9 C11 106.72(18) . . ?
C10 C9 C11 110.32(19) . . ?
N3 C9 C12 107.81(18) . . ?
C10 C9 C12 109.42(19) . . ?
C11 C9 C12 107.13(19) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S1 C13 P1 109.22(11) . . ?
S1 C13 H13A 109.8 . . ?
P1 C13 H13A 109.8 . . ?
S1 C13 H13B 109.8 . . ?
P1 C13 H13B 109.8 . . ?
H13A C13 H13B 108.3 . . ?
C15 C14 C19 118.4(2) . . ?
C15 C14 P1 125.79(18) . . ?
C19 C14 P1 115.73(18) . . ?
C16 C15 C14 120.7(2) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 120.2(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 120.5(2) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
C21 C20 C25 119.0(2) . . ?
C21 C20 P1 118.90(17) . . ?
C25 C20 P1 122.06(18) . . ?
C20 C21 C22 120.1(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.3(2) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C25 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C20 120.4(2) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
N4 C26 C28 115.45(18) . . ?
N4 C26 C29 111.80(18) . . ?
C28 C26 C29 108.55(19) . . ?
N4 C26 C27 104.27(17) . . ?
C28 C26 C27 107.99(18) . . ?
C29 C26 C27 108.45(18) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 C32 117.75(18) . . ?
N5 C30 C33 106.38(18) . . ?
C32 C30 C33 109.1(2) . . ?
N5 C30 C31 106.56(18) . . ?
C32 C30 C31 107.41(19) . . ?
C33 C30 C31 109.5(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 C34 C36 106.1(2) . . ?
N6 C34 C35 108.39(18) . . ?
C36 C34 C35 107.9(2) . . ?
N6 C34 C37 114.61(18) . . ?
C36 C34 C37 111.2(2) . . ?
C35 C34 C37 108.4(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
S2 C38 P2 115.85(11) . . ?
S2 C38 H38A 108.3 . . ?
P2 C38 H38A 108.3 . . ?
S2 C38 H38B 108.3 . . ?
P2 C38 H38B 108.3 . . ?
H38A C38 H38B 107.4 . . ?
C44 C39 C40 117.5(2) . . ?
C44 C39 P2 115.75(17) . . ?
C40 C39 P2 126.67(17) . . ?
C41 C40 C39 121.1(2) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C42 C41 C40 120.2(2) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 119.7(2) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C44 120.0(2) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C39 121.5(2) . . ?
C43 C44 H44 119.3 . . ?
C39 C44 H44 119.3 . . ?
C50 C45 C46 118.4(2) . . ?
C50 C45 P2 117.55(18) . . ?
C46 C45 P2 124.04(18) . . ?
C47 C46 C45 120.6(2) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C48 C47 C46 120.2(2) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C49 C48 C47 120.1(2) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 120.0(2) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C45 C50 C49 120.7(2) . . ?
C45 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1A C2A C3A C4A 172(7) . . . . ?
C2A C3A C4A C5A -171(7) . . . . ?
C5B O1B C2B C3B 10(2) . . . . ?
O1B C2B C3B C4B -30(2) . . . . ?
C2B C3B C4B C5B 37.8(16) . . . . ?
C2B O1B C5B C4B 16(2) . . . . ?
C3B C4B C5B O1B -33.5(19) . . . . ?
C3 C1 N1 S1 23.0(3) . . . . ?
C4 C1 N1 S1 142.61(16) . . . . ?
C2 C1 N1 S1 -101.6(2) . . . . ?
C3 C1 N1 Tb1 -139.91(16) . . . . ?
C4 C1 N1 Tb1 -20.3(2) . . . . ?
C2 C1 N1 Tb1 95.5(2) . . . . ?
N3 S1 N1 C1 35.1(2) . . . . ?
N2 S1 N1 C1 174.52(17) . . . . ?
C13 S1 N1 C1 -76.86(18) . . . . ?
Tb1 S1 N1 C1 -167.0(2) . . . . ?
N3 S1 N1 Tb1 -157.89(9) . . . . ?
N2 S1 N1 Tb1 -18.47(9) . . . . ?
C13 S1 N1 Tb1 90.16(9) . . . . ?
N3 S1 N2 C5 -34.8(2) . . . . ?
N1 S1 N2 C5 -174.14(16) . . . . ?
C13 S1 N2 C5 78.91(18) . . . . ?
Tb1 S1 N2 C5 167.9(2) . . . . ?
N3 S1 N2 Tb1 157.23(9) . . . . ?
N1 S1 N2 Tb1 17.93(9) . . . . ?
C13 S1 N2 Tb1 -89.03(9) . . . . ?
N1 S1 N3 C9 59.3(2) . . . . ?
N2 S1 N3 C9 -68.6(2) . . . . ?
C13 S1 N3 C9 174.1(2) . . . . ?
Tb1 S1 N3 C9 -1.3(4) . . . . ?
N6 S2 N4 C26 -53.1(2) . . . . ?
N5 S2 N4 C26 172.19(17) . . . . ?
C38 S2 N4 C26 64.21(19) . . . . ?
Tb1 S2 N4 C26 157.7(2) . . . . ?
N6 S2 N4 Tb1 149.29(9) . . . . ?
N5 S2 N4 Tb1 14.53(9) . . . . ?
C38 S2 N4 Tb1 -93.45(9) . . . . ?
N6 S2 N5 C30 47.5(2) . . . . ?
N4 S2 N5 C30 -177.28(17) . . . . ?
C38 S2 N5 C30 -65.94(19) . . . . ?
Tb1 S2 N5 C30 -162.4(2) . . . . ?
N6 S2 N5 Tb1 -150.08(9) . . . . ?
N4 S2 N5 Tb1 -14.89(9) . . . . ?
C38 S2 N5 Tb1 96.45(9) . . . . ?
S1 N2 C5 C6 -153.78(15) . . . . ?
Tb1 N2 C5 C6 8.7(3) . . . . ?
S1 N2 C5 C7 89.4(2) . . . . ?
Tb1 N2 C5 C7 -108.1(2) . . . . ?
S1 N2 C5 C8 -34.6(2) . . . . ?
Tb1 N2 C5 C8 127.88(18) . . . . ?
N5 S2 N6 C34 61.5(2) . . . . ?
N4 S2 N6 C34 -60.8(2) . . . . ?
C38 S2 N6 C34 177.7(2) . . . . ?
Tb1 S2 N6 C34 2.8(3) . . . . ?
S1 N3 C9 C10 5.9(3) . . . . ?
S1 N3 C9 C11 128.6(2) . . . . ?
S1 N3 C9 C12 -116.6(2) . . . . ?
N3 S1 C13 P1 -179.21(12) . . . . ?
N1 S1 C13 P1 -49.82(13) . . . . ?
N2 S1 C13 P1 50.33(13) . . . . ?
Tb1 S1 C13 P1 -0.73(11) . . . . ?
C20 P1 C13 S1 -127.20(12) . . . . ?
C14 P1 C13 S1 129.60(12) . . . . ?
Tb1 P1 C13 S1 0.69(11) . . . . ?
C20 P1 C14 C15 -96.6(2) . . . . ?
C13 P1 C14 C15 9.1(2) . . . . ?
Tb1 P1 C14 C15 115.82(19) . . . . ?
C20 P1 C14 C19 79.83(19) . . . . ?
C13 P1 C14 C19 -174.53(17) . . . . ?
Tb1 P1 C14 C19 -67.77(19) . . . . ?
C19 C14 C15 C16 0.4(3) . . . . ?
P1 C14 C15 C16 176.73(19) . . . . ?
C14 C15 C16 C17 -0.6(4) . . . . ?
C15 C16 C17 C18 0.4(4) . . . . ?
C16 C17 C18 C19 -0.1(4) . . . . ?
C17 C18 C19 C14 0.0(4) . . . . ?
C15 C14 C19 C18 -0.1(3) . . . . ?
P1 C14 C19 C18 -176.83(19) . . . . ?
C14 P1 C20 C21 -129.47(19) . . . . ?
C13 P1 C20 C21 123.70(18) . . . . ?
Tb1 P1 C20 C21 18.4(2) . . . . ?
C14 P1 C20 C25 48.7(2) . . . . ?
C13 P1 C20 C25 -58.1(2) . . . . ?
Tb1 P1 C20 C25 -163.40(16) . . . . ?
C25 C20 C21 C22 -0.2(3) . . . . ?
P1 C20 C21 C22 178.09(18) . . . . ?
C20 C21 C22 C23 0.5(4) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C23 C24 C25 C20 0.7(4) . . . . ?
C21 C20 C25 C24 -0.4(3) . . . . ?
P1 C20 C25 C24 -178.66(18) . . . . ?
S2 N4 C26 C28 -40.6(3) . . . . ?
Tb1 N4 C26 C28 110.60(19) . . . . ?
S2 N4 C26 C29 84.1(2) . . . . ?
Tb1 N4 C26 C29 -124.66(17) . . . . ?
S2 N4 C26 C27 -158.91(15) . . . . ?
Tb1 N4 C26 C27 -7.7(2) . . . . ?
S2 N5 C30 C32 0.0(3) . . . . ?
Tb1 N5 C30 C32 -157.63(16) . . . . ?
S2 N5 C30 C33 -122.7(2) . . . . ?
Tb1 N5 C30 C33 79.7(2) . . . . ?
S2 N5 C30 C31 120.6(2) . . . . ?
Tb1 N5 C30 C31 -37.0(2) . . . . ?
S2 N6 C34 C36 134.29(19) . . . . ?
S2 N6 C34 C35 -110.0(2) . . . . ?
S2 N6 C34 C37 11.2(3) . . . . ?
N6 S2 C38 P2 25.00(15) . . . . ?
N5 S2 C38 P2 153.66(12) . . . . ?
N4 S2 C38 P2 -106.32(13) . . . . ?
Tb1 S2 C38 P2 -157.30(10) . . . . ?
C39 P2 C38 S2 152.39(12) . . . . ?
C45 P2 C38 S2 -103.80(13) . . . . ?
C45 P2 C39 C44 97.17(19) . . . . ?
C38 P2 C39 C44 -160.63(18) . . . . ?
C45 P2 C39 C40 -86.9(2) . . . . ?
C38 P2 C39 C40 15.3(2) . . . . ?
C44 C39 C40 C41 0.2(3) . . . . ?
P2 C39 C40 C41 -175.63(18) . . . . ?
C39 C40 C41 C42 0.3(4) . . . . ?
C40 C41 C42 C43 -0.9(4) . . . . ?
C41 C42 C43 C44 0.9(4) . . . . ?
C42 C43 C44 C39 -0.3(4) . . . . ?
C40 C39 C44 C43 -0.3(4) . . . . ?
P2 C39 C44 C43 176.0(2) . . . . ?
C39 P2 C45 C50 -152.32(18) . . . . ?
C38 P2 C45 C50 106.02(18) . . . . ?
C39 P2 C45 C46 28.4(2) . . . . ?
C38 P2 C45 C46 -73.2(2) . . . . ?
C50 C45 C46 C47 -0.4(3) . . . . ?
P2 C45 C46 C47 178.84(18) . . . . ?
C45 C46 C47 C48 -0.8(4) . . . . ?
C46 C47 C48 C49 1.5(4) . . . . ?
C47 C48 C49 C50 -0.9(4) . . . . ?
C46 C45 C50 C49 1.0(3) . . . . ?
P2 C45 C50 C49 -178.29(18) . . . . ?
C48 C49 C50 C45 -0.4(4) . . . . ?

_refine_diff_density_max         0.546
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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_3d
_database_code_depnum_ccdc_archive 'CCDC 2104543'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2021-08-20 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C50 H78 Cl Er N6 P2 S2, 0.406(C4 H8 O), 0.094(C5 H12)'
_chemical_formula_sum            'C52.09 H82.38 Cl Er N6 O0.41 P2 S2'
_chemical_formula_weight         1128.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0667 0.0580 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0998 0.0984 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.3091 3.3158 '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                   35.495(3)
_cell_length_b                   15.308(2)
_cell_length_c                   20.513(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.92(2)
_cell_angle_gamma                90
_cell_volume                     11105(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9574
_cell_measurement_theta_min      2.251
_cell_measurement_theta_max      22.774

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_F_000             4698
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    0.930
_shelx_estimated_absorpt_T_min   0.854
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4040
_exptl_absorpt_correction_T_max  0.4270
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.56086
_diffrn_radiation_type           AgK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            315196
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.721
_diffrn_reflns_theta_max         22.957
_diffrn_reflns_theta_full        19.665
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15629
_reflns_number_gt                12950
_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       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_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)+(0.0161P)²+18.3517P] 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         15629
_refine_ls_number_parameters     652
_refine_ls_number_restraints     208
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0501
_refine_ls_wR_factor_gt          0.0460
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.010
_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
C1A C 0.5135(14) 0.937(3) 0.8732(17) 0.031(5) Uani 0.094(2) 1 d D U P A -1
H1AA H 0.534856 0.897027 0.870548 0.047 Uiso 0.094(2) 1 calc R U P A -1
H1AB H 0.492032 0.905100 0.888676 0.047 Uiso 0.094(2) 1 calc R U P A -1
H1AC H 0.520823 0.984441 0.903760 0.047 Uiso 0.094(2) 1 calc R U P A -1
C2A C 0.503(2) 0.972(3) 0.8117(18) 0.022(2) Uani 0.094(2) 1 d D U P A -1
H2AA H 0.520815 1.020858 0.806913 0.026 Uiso 0.094(2) 1 calc R U P A -1
H2AB H 0.478031 0.998414 0.815209 0.026 Uiso 0.094(2) 1 calc R U P A -1
C3A C 0.500(3) 0.9296(12) 0.751(2) 0.024(3) Uani 0.094(2) 1 d D U P A -1
H3AA H 0.526052 0.906007 0.747292 0.029 Uiso 0.094(2) 1 calc R U P A -1
H3AB H 0.484184 0.878212 0.757691 0.029 Uiso 0.094(2) 1 calc R U P A -1
C4A C 0.4887(15) 0.960(3) 0.6898(17) 0.034(2) Uani 0.094(2) 1 d D U P A -1
H4AA H 0.466746 0.997258 0.697423 0.041 Uiso 0.094(2) 1 calc R U P A -1
H4AB H 0.509024 1.000665 0.680018 0.041 Uiso 0.094(2) 1 calc R U P A -1
C5A C 0.4783(13) 0.922(3) 0.6302(17) 0.031(5) Uani 0.094(2) 1 d D U P A -1
H5AA H 0.473042 0.967634 0.597262 0.047 Uiso 0.094(2) 1 calc R U P A -1
H5AB H 0.455549 0.886405 0.633429 0.047 Uiso 0.094(2) 1 calc R U P A -1
H5AC H 0.498893 0.884683 0.617477 0.047 Uiso 0.094(2) 1 calc R U P A -1
O1B O 0.5010(4) 1.0351(3) 0.7643(3) 0.0399(18) Uani 0.406(2) 1 d D U P A -2
C2B C 0.5090(5) 0.9788(8) 0.8155(5) 0.022(2) Uani 0.406(2) 1 d D U P A -2
H2BA H 0.487527 0.975643 0.843242 0.026 Uiso 0.406(2) 1 calc R U P A -2
H2BB H 0.531796 0.998155 0.842871 0.026 Uiso 0.406(2) 1 calc R U P A -2
C3B C 0.5160(7) 0.8873(8) 0.7836(10) 0.028(3) Uani 0.406(2) 1 d D U P A -2
H3BA H 0.542806 0.879774 0.775109 0.034 Uiso 0.406(2) 1 calc R U P A -2
H3BB H 0.508305 0.838844 0.811530 0.034 Uiso 0.406(2) 1 calc R U P A -2
C4B C 0.4903(6) 0.8930(8) 0.7196(10) 0.025(3) Uani 0.406(2) 1 d D U P A -2
H4BA H 0.463990 0.875912 0.725962 0.030 Uiso 0.406(2) 1 calc R U P A -2
H4BB H 0.499929 0.856540 0.684778 0.030 Uiso 0.406(2) 1 calc R U P A -2
C5B C 0.4936(4) 0.9932(8) 0.7043(5) 0.034(2) Uani 0.406(2) 1 d D U P A -2
H5BA H 0.514306 1.003827 0.675955 0.041 Uiso 0.406(2) 1 calc R U P A -2
H5BB H 0.469653 1.015001 0.681626 0.041 Uiso 0.406(2) 1 calc R U P A -2
Er1 Er 0.64122(2) 0.57302(2) 0.57641(2) 0.01044(2) Uani 1 1 d . . . . .
Cl1 Cl 0.67899(2) 0.63783(3) 0.67788(2) 0.01613(9) Uani 1 1 d . . . . .
C1 C 0.58486(5) 0.42815(12) 0.47744(9) 0.0154(3) Uani 1 1 d . . . . .
S1 S 0.66168(2) 0.40769(3) 0.50344(2) 0.01160(8) Uani 1 1 d . . . . .
P1 P 0.64858(2) 0.38470(3) 0.64394(2) 0.01320(9) Uani 1 1 d . . . . .
N1 N 0.62273(4) 0.46035(9) 0.50467(7) 0.0125(3) Uani 1 1 d . . . . .
C2 C 0.57491(6) 0.47066(13) 0.41053(9) 0.0199(4) Uani 1 1 d . . . . .
H2A H 0.589191 0.442122 0.377684 0.030 Uiso 1 1 calc R U . . .
H2B H 0.581416 0.532864 0.412878 0.030 Uiso 1 1 calc R U . . .
H2C H 0.547759 0.464185 0.398243 0.030 Uiso 1 1 calc R U . . .
S2 S 0.59839(2) 0.74560(3) 0.55728(2) 0.01161(8) Uani 1 1 d . . . . .
P2 P 0.59741(2) 0.91926(3) 0.63577(2) 0.01408(9) Uani 1 1 d . . . . .
N2 N 0.68825(4) 0.48653(9) 0.53192(7) 0.0118(3) Uani 1 1 d . . . . .
N3 N 0.67112(4) 0.34664(10) 0.44915(7) 0.0154(3) Uani 1 1 d . . . . .
C3 C 0.58034(5) 0.32876(12) 0.47180(10) 0.0190(4) Uani 1 1 d . . . . .
H3A H 0.555788 0.314984 0.448521 0.029 Uiso 1 1 calc R U . . .
H3B H 0.581723 0.302996 0.515673 0.029 Uiso 1 1 calc R U . . .
H3C H 0.600610 0.304780 0.447592 0.029 Uiso 1 1 calc R U . . .
N4 N 0.58920(4) 0.65929(9) 0.59750(7) 0.0127(3) Uani 1 1 d . . . . .
C4 C 0.55688(5) 0.46102(13) 0.52454(10) 0.0197(4) Uani 1 1 d . . . . .
H4A H 0.559291 0.524519 0.529290 0.030 Uiso 1 1 calc R U . . .
H4B H 0.562345 0.433178 0.567325 0.030 Uiso 1 1 calc R U . . .
H4C H 0.531061 0.446419 0.507184 0.030 Uiso 1 1 calc R U . . .
N5 N 0.62960(4) 0.69845(9) 0.51736(7) 0.0129(3) Uani 1 1 d . . . . .
C5 C 0.73069(5) 0.48078(12) 0.53701(9) 0.0147(4) Uani 1 1 d . . . . .
N6 N 0.56821(4) 0.80593(10) 0.52560(8) 0.0155(3) Uani 1 1 d . . . . .
C6 C 0.74517(5) 0.54244(13) 0.59213(9) 0.0193(4) Uani 1 1 d . . . . .
H6A H 0.772851 0.544467 0.594841 0.029 Uiso 1 1 calc R U . . .
H6B H 0.736939 0.521265 0.633709 0.029 Uiso 1 1 calc R U . . .
H6C H 0.734990 0.601157 0.583214 0.029 Uiso 1 1 calc R U . . .
C9 C 0.67417(6) 0.35892(12) 0.37814(9) 0.0177(4) Uani 1 1 d . . . . .
C8 C 0.74678(5) 0.38944(13) 0.55371(10) 0.0204(4) Uani 1 1 d . . . . .
H8A H 0.736823 0.347648 0.520371 0.031 Uiso 1 1 calc R U . . .
H8B H 0.739344 0.371360 0.596603 0.031 Uiso 1 1 calc R U . . .
H8C H 0.774427 0.391109 0.554789 0.031 Uiso 1 1 calc R U . . .
C7 C 0.74621(6) 0.51260(13) 0.47374(9) 0.0209(4) Uani 1 1 d . . . . .
H7A H 0.739934 0.470092 0.438767 0.031 Uiso 1 1 calc R U . . .
H7B H 0.773737 0.518863 0.480739 0.031 Uiso 1 1 calc R U . . .
H7C H 0.734883 0.569206 0.461253 0.031 Uiso 1 1 calc R U . . .
C11 C 0.71259(6) 0.32142(14) 0.36316(10) 0.0239(4) Uani 1 1 d . . . . .
H11A H 0.715044 0.324814 0.316009 0.036 Uiso 1 1 calc R U . . .
H11B H 0.714353 0.260281 0.377272 0.036 Uiso 1 1 calc R U . . .
H11C H 0.732917 0.355209 0.386650 0.036 Uiso 1 1 calc R U . . .
C10 C 0.67016(6) 0.45334(12) 0.35395(9) 0.0198(4) Uani 1 1 d . . . . .
H10A H 0.669739 0.454413 0.306129 0.030 Uiso 1 1 calc R U . . .
H10B H 0.691620 0.487890 0.372931 0.030 Uiso 1 1 calc R U . . .
H10C H 0.646568 0.478161 0.367317 0.030 Uiso 1 1 calc R U . . .
C12 C 0.64366(6) 0.30257(13) 0.34126(9) 0.0220(4) Uani 1 1 d . . . . .
H12A H 0.647531 0.302248 0.294528 0.033 Uiso 1 1 calc R U . . .
H12B H 0.618649 0.326719 0.347458 0.033 Uiso 1 1 calc R U . . .
H12C H 0.645295 0.242714 0.358209 0.033 Uiso 1 1 calc R U . . .
C13 C 0.66047(5) 0.32842(11) 0.56873(8) 0.0142(3) Uani 1 1 d . . . . .
H13A H 0.685419 0.299560 0.576443 0.017 Uiso 1 1 calc R U . . .
H13B H 0.641300 0.283059 0.556356 0.017 Uiso 1 1 calc R U . . .
C14 C 0.60972(5) 0.31979(12) 0.67254(9) 0.0169(4) Uani 1 1 d . . . . .
C15 C 0.59665(6) 0.24013(13) 0.64657(10) 0.0222(4) Uani 1 1 d . . . . .
H15 H 0.607328 0.216680 0.609429 0.027 Uiso 1 1 calc R U . . .
C16 C 0.56815(6) 0.19458(14) 0.67440(11) 0.0285(5) Uani 1 1 d . . . . .
H16 H 0.559371 0.140562 0.656039 0.034 Uiso 1 1 calc R U . . .
C17 C 0.55258(6) 0.22770(16) 0.72864(11) 0.0329(5) Uani 1 1 d . . . . .
H17 H 0.533270 0.196293 0.747845 0.039 Uiso 1 1 calc R U . . .
C18 C 0.56516(7) 0.30659(15) 0.75493(11) 0.0319(5) Uani 1 1 d . . . . .
H18 H 0.554343 0.329500 0.792113 0.038 Uiso 1 1 calc R U . . .
C19 C 0.59357(6) 0.35272(14) 0.72728(10) 0.0235(4) Uani 1 1 d . . . . .
H19 H 0.602048 0.406929 0.745717 0.028 Uiso 1 1 calc R U . . .
C20 C 0.68688(5) 0.34934(12) 0.70412(9) 0.0170(4) Uani 1 1 d . . . . .
C21 C 0.70936(5) 0.41216(13) 0.73705(9) 0.0204(4) Uani 1 1 d . . . . .
H21 H 0.705344 0.472292 0.727318 0.024 Uiso 1 1 calc R U . . .
C22 C 0.73784(6) 0.38711(15) 0.78440(10) 0.0267(5) Uani 1 1 d . . . . .
H22 H 0.752982 0.430242 0.807335 0.032 Uiso 1 1 calc R U . . .
C23 C 0.74406(6) 0.29986(16) 0.79799(10) 0.0293(5) Uani 1 1 d . . . . .
H23 H 0.763654 0.283033 0.829986 0.035 Uiso 1 1 calc R U . . .
C24 C 0.72196(6) 0.23677(15) 0.76532(10) 0.0296(5) Uani 1 1 d . . . . .
H24 H 0.726414 0.176713 0.774781 0.035 Uiso 1 1 calc R U . . .
C25 C 0.69328(6) 0.26107(13) 0.71873(10) 0.0236(4) Uani 1 1 d . . . . .
H25 H 0.677921 0.217615 0.696653 0.028 Uiso 1 1 calc R U . . .
C26 C 0.56469(5) 0.65536(12) 0.65288(9) 0.0150(4) Uani 1 1 d . . . . .
C27 C 0.57691(6) 0.57209(12) 0.69000(9) 0.0205(4) Uani 1 1 d . . . . .
H27A H 0.574396 0.522066 0.660125 0.031 Uiso 1 1 calc R U . . .
H27B H 0.560850 0.563105 0.725961 0.031 Uiso 1 1 calc R U . . .
H27C H 0.603336 0.577694 0.707708 0.031 Uiso 1 1 calc R U . . .
C28 C 0.56906(6) 0.73171(13) 0.70086(10) 0.0219(4) Uani 1 1 d . . . . .
H28A H 0.560831 0.785785 0.678368 0.033 Uiso 1 1 calc R U . . .
H28B H 0.595638 0.737128 0.717696 0.033 Uiso 1 1 calc R U . . .
H28C H 0.553506 0.721193 0.737310 0.033 Uiso 1 1 calc R U . . .
C29 C 0.52285(5) 0.64731(15) 0.62885(10) 0.0250(4) Uani 1 1 d . . . . .
H29A H 0.514638 0.700376 0.604968 0.038 Uiso 1 1 calc R U . . .
H29B H 0.507874 0.639706 0.666419 0.038 Uiso 1 1 calc R U . . .
H29C H 0.519224 0.596673 0.599749 0.038 Uiso 1 1 calc R U . . .
C30 C 0.65285(5) 0.74218(12) 0.46928(9) 0.0165(4) Uani 1 1 d . . . . .
C31 C 0.69432(6) 0.73206(16) 0.49549(13) 0.0345(6) Uani 1 1 d . . . . .
H31A H 0.700255 0.669933 0.501708 0.052 Uiso 1 1 calc R U . . .
H31B H 0.698646 0.762629 0.537435 0.052 Uiso 1 1 calc R U . . .
H31C H 0.710612 0.757127 0.464084 0.052 Uiso 1 1 calc R U . . .
C32 C 0.64606(6) 0.83983(12) 0.45632(10) 0.0229(4) Uani 1 1 d . . . . .
H32A H 0.659295 0.857890 0.418524 0.034 Uiso 1 1 calc R U . . .
H32B H 0.655660 0.873456 0.494876 0.034 Uiso 1 1 calc R U . . .
H32C H 0.618898 0.850546 0.447260 0.034 Uiso 1 1 calc R U . . .
C33 C 0.64560(8) 0.69205(15) 0.40518(11) 0.0363(6) Uani 1 1 d . . . . .
H33A H 0.619137 0.699547 0.388204 0.054 Uiso 1 1 calc R U . . .
H33B H 0.650813 0.629876 0.412929 0.054 Uiso 1 1 calc R U . . .
H33C H 0.662176 0.714522 0.373233 0.054 Uiso 1 1 calc R U . . .
C34 C 0.53713(5) 0.78918(12) 0.47387(10) 0.0195(4) Uani 1 1 d . . . . .
C35 C 0.54611(6) 0.83667(14) 0.41158(10) 0.0278(5) Uani 1 1 d . . . . .
H35A H 0.567350 0.807693 0.392961 0.042 Uiso 1 1 calc R U . . .
H35B H 0.552860 0.897451 0.422047 0.042 Uiso 1 1 calc R U . . .
H35C H 0.523883 0.835336 0.379772 0.042 Uiso 1 1 calc R U . . .
C36 C 0.50184(6) 0.83146(14) 0.49814(12) 0.0298(5) Uani 1 1 d . . . . .
H36A H 0.506556 0.893781 0.506154 0.045 Uiso 1 1 calc R U . . .
H36B H 0.495868 0.803188 0.538866 0.045 Uiso 1 1 calc R U . . .
H36C H 0.480497 0.824485 0.464950 0.045 Uiso 1 1 calc R U . . .
C37 C 0.53020(6) 0.69273(13) 0.45750(10) 0.0249(4) Uani 1 1 d . . . . .
H37A H 0.509680 0.687606 0.422565 0.037 Uiso 1 1 calc R U . . .
H37B H 0.523163 0.661875 0.496520 0.037 Uiso 1 1 calc R U . . .
H37C H 0.553300 0.666898 0.442915 0.037 Uiso 1 1 calc R U . . .
C38 C 0.62439(5) 0.82239(11) 0.61151(9) 0.0146(4) Uani 1 1 d . . . . .
H38A H 0.646622 0.843034 0.589850 0.018 Uiso 1 1 calc R U . . .
H38B H 0.633969 0.790844 0.651696 0.018 Uiso 1 1 calc R U . . .
C39 C 0.62356(5) 0.94255(11) 0.71495(9) 0.0152(4) Uani 1 1 d . . . . .
C40 C 0.65895(6) 0.90944(12) 0.73730(10) 0.0208(4) Uani 1 1 d . . . . .
H40 H 0.672413 0.874084 0.709139 0.025 Uiso 1 1 calc R U . . .
C41 C 0.67470(6) 0.92736(13) 0.79991(10) 0.0236(4) Uani 1 1 d . . . . .
H41 H 0.698949 0.904841 0.814241 0.028 Uiso 1 1 calc R U . . .
C42 C 0.65529(6) 0.97789(14) 0.84160(10) 0.0270(5) Uani 1 1 d . . . . .
H42 H 0.665919 0.989121 0.884870 0.032 Uiso 1 1 calc R U . . .
C43 C 0.62049(6) 1.01199(16) 0.82036(11) 0.0313(5) Uani 1 1 d . . . . .
H43 H 0.607285 1.047572 0.848750 0.038 Uiso 1 1 calc R U . . .
C44 C 0.60470(6) 0.99435(14) 0.75741(10) 0.0248(4) Uani 1 1 d . . . . .
H44 H 0.580652 1.018022 0.743142 0.030 Uiso 1 1 calc R U . . .
C45 C 0.61639(5) 1.00257(11) 0.58301(9) 0.0169(4) Uani 1 1 d . . . . .
C46 C 0.65274(6) 1.03766(12) 0.59327(10) 0.0210(4) Uani 1 1 d . . . . .
H46 H 0.668976 1.019464 0.629987 0.025 Uiso 1 1 calc R U . . .
C47 C 0.66535(6) 1.09904(13) 0.55013(11) 0.0268(5) Uani 1 1 d . . . . .
H47 H 0.690103 1.122619 0.557511 0.032 Uiso 1 1 calc R U . . .
C48 C 0.64191(7) 1.12583(13) 0.49649(11) 0.0292(5) Uani 1 1 d . . . . .
H48 H 0.650703 1.167068 0.466680 0.035 Uiso 1 1 calc R U . . .
C49 C 0.60580(7) 1.09261(13) 0.48635(11) 0.0302(5) Uani 1 1 d . . . . .
H49 H 0.589621 1.111504 0.449768 0.036 Uiso 1 1 calc R U . . .
C50 C 0.59298(6) 1.03165(12) 0.52938(10) 0.0223(4) Uani 1 1 d . . . . .
H50 H 0.567964 1.009496 0.522200 0.027 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
C1A C2A 1.39(2) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A C3A 1.39(2) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.38(2) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A C5A 1.37(2) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
O1B C2B 1.369(10) . ?
O1B C5B 1.394(10) . ?
C2B C3B 1.574(12) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.534(8) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B C5B 1.571(13) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
Er1 N5 2.2888(14) . ?
Er1 N1 2.3250(15) . ?
Er1 N4 2.3403(15) . ?
Er1 N2 2.3735(15) . ?
Er1 Cl1 2.5760(6) . ?
Er1 S2 3.0564(5) . ?
Er1 S1 3.0595(5) . ?
Er1 P1 3.1994(6) . ?
C1 N1 1.494(2) . ?
C1 C4 1.529(3) . ?
C1 C2 1.533(3) . ?
C1 C3 1.533(2) . ?
S1 N3 1.5131(15) . ?
S1 N1 1.6024(15) . ?
S1 N2 1.6102(15) . ?
S1 C13 1.8104(17) . ?
P1 C14 1.8364(19) . ?
P1 C20 1.8377(19) . ?
P1 C13 1.8474(18) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
S2 N6 1.5178(15) . ?
S2 N5 1.6043(15) . ?
S2 N4 1.6058(15) . ?
S2 C38 1.8151(18) . ?
P2 C39 1.8353(19) . ?
P2 C45 1.8375(19) . ?
P2 C38 1.8562(18) . ?
N2 C5 1.504(2) . ?
N3 C9 1.482(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N4 C26 1.490(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N5 C30 1.497(2) . ?
C5 C6 1.528(3) . ?
C5 C7 1.532(3) . ?
C5 C8 1.538(3) . ?
N6 C34 1.486(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 C10 1.531(3) . ?
C9 C12 1.533(3) . ?
C9 C11 1.535(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.394(3) . ?
C14 C19 1.398(3) . ?
C15 C16 1.391(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.388(3) . ?
C20 C25 1.398(3) . ?
C21 C22 1.394(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C28 1.527(3) . ?
C26 C27 1.528(3) . ?
C26 C29 1.529(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C33 1.525(3) . ?
C30 C31 1.531(3) . ?
C30 C32 1.534(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.527(3) . ?
C34 C37 1.529(3) . ?
C34 C36 1.531(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C44 1.391(3) . ?
C39 C40 1.395(3) . ?
C40 C41 1.384(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.381(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.377(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.390(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.394(3) . ?
C45 C46 1.397(3) . ?
C46 C47 1.391(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.383(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.378(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.388(3) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?

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
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1A C2A C3A 129(4) . . ?
C1A C2A H2AA 105.1 . . ?
C3A C2A H2AA 105.1 . . ?
C1A C2A H2AB 105.1 . . ?
C3A C2A H2AB 105.1 . . ?
H2AA C2A H2AB 105.9 . . ?
C4A C3A C2A 131(4) . . ?
C4A C3A H3AA 104.5 . . ?
C2A C3A H3AA 104.5 . . ?
C4A C3A H3AB 104.5 . . ?
C2A C3A H3AB 104.5 . . ?
H3AA C3A H3AB 105.7 . . ?
C5A C4A C3A 135(4) . . ?
C5A C4A H4AA 103.3 . . ?
C3A C4A H4AA 103.3 . . ?
C5A C4A H4AB 103.3 . . ?
C3A C4A H4AB 103.3 . . ?
H4AA C4A H4AB 105.2 . . ?
C4A C5A H5AA 109.5 . . ?
C4A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C4A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C2B O1B C5B 113.5(6) . . ?
O1B C2B C3B 105.7(8) . . ?
O1B C2B H2BA 110.6 . . ?
C3B C2B H2BA 110.6 . . ?
O1B C2B H2BB 110.6 . . ?
C3B C2B H2BB 110.6 . . ?
H2BA C2B H2BB 108.7 . . ?
C4B C3B C2B 101.7(10) . . ?
C4B C3B H3BA 111.4 . . ?
C2B C3B H3BA 111.4 . . ?
C4B C3B H3BB 111.4 . . ?
C2B C3B H3BB 111.4 . . ?
H3BA C3B H3BB 109.3 . . ?
C3B C4B C5B 100.3(9) . . ?
C3B C4B H4BA 111.7 . . ?
C5B C4B H4BA 111.7 . . ?
C3B C4B H4BB 111.7 . . ?
C5B C4B H4BB 111.7 . . ?
H4BA C4B H4BB 109.5 . . ?
O1B C5B C4B 106.5(8) . . ?
O1B C5B H5BA 110.4 . . ?
C4B C5B H5BA 110.4 . . ?
O1B C5B H5BB 110.4 . . ?
C4B C5B H5BB 110.4 . . ?
H5BA C5B H5BB 108.6 . . ?
N5 Er1 N1 105.02(5) . . ?
N5 Er1 N4 61.00(5) . . ?
N1 Er1 N4 110.57(5) . . ?
N5 Er1 N2 111.42(5) . . ?
N1 Er1 N2 60.82(5) . . ?
N4 Er1 N2 167.92(5) . . ?
N5 Er1 Cl1 99.33(4) . . ?
N1 Er1 Cl1 153.67(4) . . ?
N4 Er1 Cl1 89.85(4) . . ?
N2 Er1 Cl1 101.01(4) . . ?
N5 Er1 S2 30.89(4) . . ?
N1 Er1 S2 116.72(4) . . ?
N4 Er1 S2 31.17(4) . . ?
N2 Er1 S2 142.30(4) . . ?
Cl1 Er1 S2 89.398(16) . . ?
N5 Er1 S1 118.34(4) . . ?
N1 Er1 S1 30.97(4) . . ?
N4 Er1 S1 141.39(4) . . ?
N2 Er1 S1 31.36(4) . . ?
Cl1 Er1 S1 125.804(14) . . ?
S2 Er1 S1 142.049(13) . . ?
N5 Er1 P1 171.65(4) . . ?
N1 Er1 P1 67.28(4) . . ?
N4 Er1 P1 117.70(4) . . ?
N2 Er1 P1 68.27(4) . . ?
Cl1 Er1 P1 88.834(16) . . ?
S2 Er1 P1 148.835(14) . . ?
S1 Er1 P1 56.801(14) . . ?
N1 C1 C4 105.52(14) . . ?
N1 C1 C2 108.99(14) . . ?
C4 C1 C2 108.29(16) . . ?
N1 C1 C3 116.14(15) . . ?
C4 C1 C3 107.75(15) . . ?
C2 C1 C3 109.82(15) . . ?
N3 S1 N1 124.62(8) . . ?
N3 S1 N2 124.76(8) . . ?
N1 S1 N2 95.53(8) . . ?
N3 S1 C13 98.70(8) . . ?
N1 S1 C13 104.50(8) . . ?
N2 S1 C13 106.51(8) . . ?
N3 S1 Er1 161.41(6) . . ?
N1 S1 Er1 48.30(5) . . ?
N2 S1 Er1 50.10(5) . . ?
C13 S1 Er1 99.84(6) . . ?
C14 P1 C20 99.14(8) . . ?
C14 P1 C13 104.25(9) . . ?
C20 P1 C13 102.40(8) . . ?
C14 P1 Er1 126.16(6) . . ?
C20 P1 Er1 125.77(6) . . ?
C13 P1 Er1 94.28(6) . . ?
C1 N1 S1 125.30(12) . . ?
C1 N1 Er1 132.63(11) . . ?
S1 N1 Er1 100.73(7) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N6 S2 N5 123.23(8) . . ?
N6 S2 N4 123.62(8) . . ?
N5 S2 N4 94.11(8) . . ?
N6 S2 C38 99.87(8) . . ?
N5 S2 C38 105.49(8) . . ?
N4 S2 C38 109.45(8) . . ?
N6 S2 Er1 154.95(6) . . ?
N5 S2 Er1 47.09(5) . . ?
N4 S2 Er1 48.98(5) . . ?
C38 S2 Er1 105.07(6) . . ?
C39 P2 C45 101.73(8) . . ?
C39 P2 C38 99.15(8) . . ?
C45 P2 C38 99.96(8) . . ?
C5 N2 S1 122.23(12) . . ?
C5 N2 Er1 137.68(11) . . ?
S1 N2 Er1 98.53(7) . . ?
C9 N3 S1 133.20(13) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C26 N4 S2 125.63(12) . . ?
C26 N4 Er1 129.76(11) . . ?
S2 N4 Er1 99.85(7) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C30 N5 S2 125.37(12) . . ?
C30 N5 Er1 129.73(11) . . ?
S2 N5 Er1 102.02(7) . . ?
N2 C5 C6 106.65(14) . . ?
N2 C5 C7 110.69(15) . . ?
C6 C5 C7 107.94(15) . . ?
N2 C5 C8 114.79(15) . . ?
C6 C5 C8 107.58(15) . . ?
C7 C5 C8 108.92(15) . . ?
C34 N6 S2 130.87(13) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C9 C10 115.20(15) . . ?
N3 C9 C12 107.80(15) . . ?
C10 C9 C12 109.23(16) . . ?
N3 C9 C11 106.89(15) . . ?
C10 C9 C11 110.35(16) . . ?
C12 C9 C11 107.04(16) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S1 C13 P1 109.08(9) . . ?
S1 C13 H13A 109.9 . . ?
P1 C13 H13A 109.9 . . ?
S1 C13 H13B 109.9 . . ?
P1 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C15 C14 C19 118.44(18) . . ?
C15 C14 P1 125.86(15) . . ?
C19 C14 P1 115.62(15) . . ?
C16 C15 C14 120.8(2) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 119.8(2) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 120.4(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 120.4(2) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C21 C20 C25 119.30(18) . . ?
C21 C20 P1 118.96(14) . . ?
C25 C20 P1 121.72(15) . . ?
C20 C21 C22 120.06(19) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.1(2) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.34(19) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C25 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C20 120.2(2) . . ?
C24 C25 H25 119.9 . . ?
C20 C25 H25 119.9 . . ?
N4 C26 C28 115.26(15) . . ?
N4 C26 C27 104.72(14) . . ?
C28 C26 C27 107.96(15) . . ?
N4 C26 C29 111.84(15) . . ?
C28 C26 C29 108.15(16) . . ?
C27 C26 C29 108.65(16) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 C33 106.33(15) . . ?
N5 C30 C31 106.94(15) . . ?
C33 C30 C31 109.75(19) . . ?
N5 C30 C32 117.56(15) . . ?
C33 C30 C32 109.17(17) . . ?
C31 C30 C32 106.95(16) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 C34 C35 108.66(15) . . ?
N6 C34 C37 114.78(15) . . ?
C35 C34 C37 108.48(17) . . ?
N6 C34 C36 105.84(16) . . ?
C35 C34 C36 107.83(17) . . ?
C37 C34 C36 111.03(17) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
S2 C38 P2 115.77(9) . . ?
S2 C38 H38A 108.3 . . ?
P2 C38 H38A 108.3 . . ?
S2 C38 H38B 108.3 . . ?
P2 C38 H38B 108.3 . . ?
H38A C38 H38B 107.4 . . ?
C44 C39 C40 118.00(17) . . ?
C44 C39 P2 115.51(14) . . ?
C40 C39 P2 126.38(14) . . ?
C41 C40 C39 120.93(18) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C42 C41 C40 120.17(19) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C43 C42 C41 119.90(19) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C44 120.0(2) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C39 120.99(19) . . ?
C43 C44 H44 119.5 . . ?
C39 C44 H44 119.5 . . ?
C50 C45 C46 118.46(18) . . ?
C50 C45 P2 117.56(15) . . ?
C46 C45 P2 123.97(15) . . ?
C47 C46 C45 120.5(2) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C48 C47 C46 120.1(2) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C49 C48 C47 119.9(2) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 120.2(2) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C49 C50 C45 120.7(2) . . ?
C49 C50 H50 119.6 . . ?
C45 C50 H50 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1A C2A C3A C4A 176(9) . . . . ?
C2A C3A C4A C5A -165(8) . . . . ?
C5B O1B C2B C3B 13(2) . . . . ?
O1B C2B C3B C4B -30.1(14) . . . . ?
C2B C3B C4B C5B 33.5(8) . . . . ?
C2B O1B C5B C4B 9.6(19) . . . . ?
C3B C4B C5B O1B -27.9(12) . . . . ?
C4 C1 N1 S1 143.12(14) . . . . ?
C2 C1 N1 S1 -100.78(17) . . . . ?
C3 C1 N1 S1 23.9(2) . . . . ?
C4 C1 N1 Er1 -21.0(2) . . . . ?
C2 C1 N1 Er1 95.14(17) . . . . ?
C3 C1 N1 Er1 -140.22(14) . . . . ?
N3 S1 N1 C1 33.81(18) . . . . ?
N2 S1 N1 C1 173.53(14) . . . . ?
C13 S1 N1 C1 -77.81(15) . . . . ?
Er1 S1 N1 C1 -168.15(18) . . . . ?
N3 S1 N1 Er1 -158.04(8) . . . . ?
N2 S1 N1 Er1 -18.32(8) . . . . ?
C13 S1 N1 Er1 90.34(8) . . . . ?
N3 S1 N2 C5 -34.46(17) . . . . ?
N1 S1 N2 C5 -174.10(13) . . . . ?
C13 S1 N2 C5 78.98(15) . . . . ?
Er1 S1 N2 C5 168.09(16) . . . . ?
N3 S1 N2 Er1 157.45(8) . . . . ?
N1 S1 N2 Er1 17.81(7) . . . . ?
C13 S1 N2 Er1 -89.11(8) . . . . ?
N1 S1 N3 C9 59.9(2) . . . . ?
N2 S1 N3 C9 -68.6(2) . . . . ?
C13 S1 N3 C9 174.27(18) . . . . ?
Er1 S1 N3 C9 -1.3(3) . . . . ?
N6 S2 N4 C26 -52.90(18) . . . . ?
N5 S2 N4 C26 172.07(14) . . . . ?
C38 S2 N4 C26 64.04(16) . . . . ?
Er1 S2 N4 C26 157.38(17) . . . . ?
N6 S2 N4 Er1 149.72(8) . . . . ?
N5 S2 N4 Er1 14.69(7) . . . . ?
C38 S2 N4 Er1 -93.34(8) . . . . ?
N6 S2 N5 C30 47.30(18) . . . . ?
N4 S2 N5 C30 -177.41(15) . . . . ?
C38 S2 N5 C30 -65.92(16) . . . . ?
Er1 S2 N5 C30 -162.28(18) . . . . ?
N6 S2 N5 Er1 -150.43(8) . . . . ?
N4 S2 N5 Er1 -15.14(8) . . . . ?
C38 S2 N5 Er1 96.35(8) . . . . ?
S1 N2 C5 C6 -153.97(13) . . . . ?
Er1 N2 C5 C6 8.4(2) . . . . ?
S1 N2 C5 C7 88.86(17) . . . . ?
Er1 N2 C5 C7 -108.78(17) . . . . ?
S1 N2 C5 C8 -34.9(2) . . . . ?
Er1 N2 C5 C8 127.43(15) . . . . ?
N5 S2 N6 C34 61.9(2) . . . . ?
N4 S2 N6 C34 -60.7(2) . . . . ?
C38 S2 N6 C34 177.88(17) . . . . ?
Er1 S2 N6 C34 3.3(3) . . . . ?
S1 N3 C9 C10 5.7(3) . . . . ?
S1 N3 C9 C12 -116.52(18) . . . . ?
S1 N3 C9 C11 128.71(17) . . . . ?
N3 S1 C13 P1 -179.23(10) . . . . ?
N1 S1 C13 P1 -49.94(11) . . . . ?
N2 S1 C13 P1 50.46(11) . . . . ?
Er1 S1 C13 P1 -0.67(9) . . . . ?
C14 P1 C13 S1 129.65(10) . . . . ?
C20 P1 C13 S1 -127.43(10) . . . . ?
Er1 P1 C13 S1 0.63(9) . . . . ?
C20 P1 C14 C15 -97.82(18) . . . . ?
C13 P1 C14 C15 7.56(19) . . . . ?
Er1 P1 C14 C15 113.88(16) . . . . ?
C20 P1 C14 C19 78.91(16) . . . . ?
C13 P1 C14 C19 -175.71(14) . . . . ?
Er1 P1 C14 C19 -69.39(16) . . . . ?
C19 C14 C15 C16 0.1(3) . . . . ?
P1 C14 C15 C16 176.77(16) . . . . ?
C14 C15 C16 C17 -0.4(3) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
C16 C17 C18 C19 -0.3(3) . . . . ?
C17 C18 C19 C14 0.0(3) . . . . ?
C15 C14 C19 C18 0.1(3) . . . . ?
P1 C14 C19 C18 -176.91(16) . . . . ?
C14 P1 C20 C21 -130.32(16) . . . . ?
C13 P1 C20 C21 122.79(15) . . . . ?
Er1 P1 C20 C21 18.16(18) . . . . ?
C14 P1 C20 C25 47.99(18) . . . . ?
C13 P1 C20 C25 -58.91(18) . . . . ?
Er1 P1 C20 C25 -163.53(13) . . . . ?
C25 C20 C21 C22 -0.3(3) . . . . ?
P1 C20 C21 C22 178.00(15) . . . . ?
C20 C21 C22 C23 0.9(3) . . . . ?
C21 C22 C23 C24 -0.6(3) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
C23 C24 C25 C20 0.7(3) . . . . ?
C21 C20 C25 C24 -0.4(3) . . . . ?
P1 C20 C25 C24 -178.73(16) . . . . ?
S2 N4 C26 C28 -40.3(2) . . . . ?
Er1 N4 C26 C28 110.20(16) . . . . ?
S2 N4 C26 C27 -158.73(13) . . . . ?
Er1 N4 C26 C27 -8.3(2) . . . . ?
S2 N4 C26 C29 83.79(19) . . . . ?
Er1 N4 C26 C29 -125.74(15) . . . . ?
S2 N5 C30 C33 -123.40(17) . . . . ?
Er1 N5 C30 C33 79.38(19) . . . . ?
S2 N5 C30 C31 119.39(17) . . . . ?
Er1 N5 C30 C31 -37.8(2) . . . . ?
S2 N5 C30 C32 -0.8(2) . . . . ?
Er1 N5 C30 C32 -158.01(13) . . . . ?
S2 N6 C34 C35 -110.28(19) . . . . ?
S2 N6 C34 C37 11.4(3) . . . . ?
S2 N6 C34 C36 134.15(17) . . . . ?
N6 S2 C38 P2 24.50(12) . . . . ?
N5 S2 C38 P2 153.22(10) . . . . ?
N4 S2 C38 P2 -106.60(11) . . . . ?
Er1 S2 C38 P2 -157.86(8) . . . . ?
C39 P2 C38 S2 152.83(10) . . . . ?
C45 P2 C38 S2 -103.44(11) . . . . ?
C45 P2 C39 C44 96.89(16) . . . . ?
C38 P2 C39 C44 -160.85(15) . . . . ?
C45 P2 C39 C40 -87.10(18) . . . . ?
C38 P2 C39 C40 15.17(18) . . . . ?
C44 C39 C40 C41 0.2(3) . . . . ?
P2 C39 C40 C41 -175.69(15) . . . . ?
C39 C40 C41 C42 0.7(3) . . . . ?
C40 C41 C42 C43 -1.3(3) . . . . ?
C41 C42 C43 C44 1.0(4) . . . . ?
C42 C43 C44 C39 -0.1(3) . . . . ?
C40 C39 C44 C43 -0.5(3) . . . . ?
P2 C39 C44 C43 175.86(18) . . . . ?
C39 P2 C45 C50 -151.75(15) . . . . ?
C38 P2 C45 C50 106.63(15) . . . . ?
C39 P2 C45 C46 28.72(18) . . . . ?
C38 P2 C45 C46 -72.90(17) . . . . ?
C50 C45 C46 C47 -1.1(3) . . . . ?
P2 C45 C46 C47 178.41(15) . . . . ?
C45 C46 C47 C48 -0.1(3) . . . . ?
C46 C47 C48 C49 1.0(3) . . . . ?
C47 C48 C49 C50 -0.7(3) . . . . ?
C48 C49 C50 C45 -0.5(3) . . . . ?
C46 C45 C50 C49 1.4(3) . . . . ?
P2 C45 C50 C49 -178.13(15) . . . . ?

_refine_diff_density_max         0.568
_refine_diff_density_min         -0.645
_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_3c
_database_code_depnum_ccdc_archive 'CCDC 2104542'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2021-08-20 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C50 H78 Cl Ho N6 P2 S2, 0.359(C4 H8 O), 0.141(C5 H12)'
_chemical_formula_sum            'C52.14 H82.56 Cl Ho N6 O0.36 P2 S2'
_chemical_formula_weight         1125.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0667 0.0580 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0998 0.0984 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.3168 3.1241 '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                   35.511(3)
_cell_length_b                   15.330(2)
_cell_length_c                   20.538(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.09(2)
_cell_angle_gamma                90
_cell_volume                     11136(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      2.2465
_cell_measurement_theta_max      25.492

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_F_000             4690
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.165
_exptl_absorpt_coefficient_mu    0.877
_shelx_estimated_absorpt_T_min   0.840
_shelx_estimated_absorpt_T_max   0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4057
_exptl_absorpt_correction_T_max  0.4290
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.56086
_diffrn_radiation_type           AgK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            175315
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.719
_diffrn_reflns_theta_max         25.627
_diffrn_reflns_theta_full        19.665
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             21358
_reflns_number_gt                17317
_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       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_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)+(0.0158P)²+11.3780P] 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         21358
_refine_ls_number_parameters     658
_refine_ls_number_restraints     208
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0520
_refine_ls_wR_factor_gt          0.0472
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.007
_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
C1A C 0.5140(10) 0.930(3) 0.8734(17) 0.026(6) Uani 0.141(2) 1 d D U P A -1
H1AA H 0.533408 0.886299 0.867187 0.040 Uiso 0.141(2) 1 calc R U P A -1
H1AB H 0.490281 0.900928 0.881442 0.040 Uiso 0.141(2) 1 calc R U P A -1
H1AC H 0.522240 0.967071 0.910936 0.040 Uiso 0.141(2) 1 calc R U P A -1
C2A C 0.508(3) 0.987(3) 0.8115(17) 0.027(2) Uani 0.141(2) 1 d D U P A -1
H2AA H 0.484469 1.022314 0.813902 0.032 Uiso 0.141(2) 1 calc R U P A -1
H2AB H 0.529221 1.027648 0.809785 0.032 Uiso 0.141(2) 1 calc R U P A -1
C3A C 0.5038(9) 0.9317(7) 0.7489(17) 0.016(4) Uani 0.141(2) 1 d D U P A -1
H3AA H 0.485126 0.884647 0.753917 0.019 Uiso 0.141(2) 1 calc R U P A -1
H3AB H 0.528393 0.903889 0.742929 0.019 Uiso 0.141(2) 1 calc R U P A -1
C4A C 0.491(3) 0.986(3) 0.688(2) 0.0291(17) Uani 0.141(2) 1 d D U P A -1
H4AA H 0.512382 1.022619 0.676195 0.035 Uiso 0.141(2) 1 calc R U P A -1
H4AB H 0.470069 1.024458 0.697420 0.035 Uiso 0.141(2) 1 calc R U P A -1
C5A C 0.4782(11) 0.927(3) 0.6292(18) 0.040(8) Uani 0.141(2) 1 d D U P A -1
H5AA H 0.475136 0.961746 0.589244 0.060 Uiso 0.141(2) 1 calc R U P A -1
H5AB H 0.453950 0.899336 0.636691 0.060 Uiso 0.141(2) 1 calc R U P A -1
H5AC H 0.497143 0.881154 0.624503 0.060 Uiso 0.141(2) 1 calc R U P A -1
O1B O 0.5013(4) 1.0337(2) 0.7635(3) 0.0380(16) Uani 0.359(2) 1 d D U P A -2
C2B C 0.5081(8) 0.9731(11) 0.8157(6) 0.027(2) Uani 0.359(2) 1 d D U P A -2
H2BA H 0.486977 0.974068 0.844066 0.032 Uiso 0.359(2) 1 calc R U P A -2
H2BB H 0.531738 0.988233 0.842575 0.032 Uiso 0.359(2) 1 calc R U P A -2
C3B C 0.5115(7) 0.8841(8) 0.7856(10) 0.023(2) Uani 0.359(2) 1 d D U P A -2
H3BA H 0.502258 0.837806 0.813787 0.028 Uiso 0.359(2) 1 calc R U P A -2
H3BB H 0.537845 0.871231 0.776713 0.028 Uiso 0.359(2) 1 calc R U P A -2
C4B C 0.4856(7) 0.8945(8) 0.7220(10) 0.025(3) Uani 0.359(2) 1 d D U P A -2
H4BA H 0.492390 0.852751 0.688113 0.030 Uiso 0.359(2) 1 calc R U P A -2
H4BB H 0.458669 0.886557 0.729559 0.030 Uiso 0.359(2) 1 calc R U P A -2
C5B C 0.4938(6) 0.9875(10) 0.7032(5) 0.0291(17) Uani 0.359(2) 1 d D U P A -2
H5BA H 0.515953 0.989896 0.677206 0.035 Uiso 0.359(2) 1 calc R U P A -2
H5BB H 0.471744 1.013106 0.676974 0.035 Uiso 0.359(2) 1 calc R U P A -2
Ho1 Ho 0.64130(2) 0.57354(2) 0.57618(2) 0.00953(2) Uani 1 1 d . . . . .
Cl1 Cl 0.67912(2) 0.63898(2) 0.67833(2) 0.01505(7) Uani 1 1 d . . . . .
C1 C 0.58489(4) 0.42754(10) 0.47730(7) 0.0137(3) Uani 1 1 d . . . . .
S1 S 0.66174(2) 0.40757(2) 0.50338(2) 0.01029(6) Uani 1 1 d . . . . .
P1 P 0.64872(2) 0.38485(2) 0.64390(2) 0.01212(7) Uani 1 1 d . . . . .
N1 N 0.62284(3) 0.46015(8) 0.50430(6) 0.0117(2) Uani 1 1 d . . . . .
C2 C 0.57477(4) 0.46952(11) 0.41007(7) 0.0184(3) Uani 1 1 d . . . . .
H2A H 0.589273 0.441319 0.377505 0.028 Uiso 1 1 calc R U . . .
H2B H 0.580912 0.531832 0.412274 0.028 Uiso 1 1 calc R U . . .
H2C H 0.547682 0.462169 0.397555 0.028 Uiso 1 1 calc R U . . .
S2 S 0.59846(2) 0.74637(2) 0.55595(2) 0.01067(6) Uani 1 1 d . . . . .
P2 P 0.59757(2) 0.91973(3) 0.63459(2) 0.01258(7) Uani 1 1 d . . . . .
N2 N 0.68819(3) 0.48635(8) 0.53182(6) 0.0115(2) Uani 1 1 d . . . . .
N3 N 0.67121(4) 0.34644(8) 0.44944(6) 0.0147(2) Uani 1 1 d . . . . .
C3 C 0.58033(5) 0.32848(10) 0.47211(8) 0.0179(3) Uani 1 1 d . . . . .
H3A H 0.555838 0.314629 0.448574 0.027 Uiso 1 1 calc R U . . .
H3B H 0.581550 0.303153 0.516060 0.027 Uiso 1 1 calc R U . . .
H3C H 0.600669 0.304206 0.448376 0.027 Uiso 1 1 calc R U . . .
N4 N 0.58940(3) 0.66056(8) 0.59642(6) 0.0113(2) Uani 1 1 d . . . . .
C4 C 0.55701(4) 0.46081(11) 0.52427(8) 0.0183(3) Uani 1 1 d . . . . .
H4A H 0.559910 0.524048 0.529633 0.027 Uiso 1 1 calc R U . . .
H4B H 0.562139 0.432193 0.566800 0.027 Uiso 1 1 calc R U . . .
H4C H 0.531130 0.447516 0.506465 0.027 Uiso 1 1 calc R U . . .
N5 N 0.62970(3) 0.69911(8) 0.51629(6) 0.0119(2) Uani 1 1 d . . . . .
C5 C 0.73068(4) 0.48089(10) 0.53729(7) 0.0131(3) Uani 1 1 d . . . . .
N6 N 0.56821(3) 0.80621(8) 0.52400(6) 0.0141(2) Uani 1 1 d . . . . .
C6 C 0.74505(4) 0.54274(11) 0.59234(8) 0.0179(3) Uani 1 1 d . . . . .
H6A H 0.772744 0.544115 0.595745 0.027 Uiso 1 1 calc R U . . .
H6B H 0.736437 0.522253 0.633715 0.027 Uiso 1 1 calc R U . . .
H6C H 0.735178 0.601507 0.582853 0.027 Uiso 1 1 calc R U . . .
C9 C 0.67416(4) 0.35859(10) 0.37827(7) 0.0154(3) Uani 1 1 d . . . . .
C8 C 0.74686(4) 0.38995(10) 0.55405(8) 0.0182(3) Uani 1 1 d . . . . .
H8A H 0.737347 0.348361 0.520274 0.027 Uiso 1 1 calc R U . . .
H8B H 0.739044 0.371373 0.596482 0.027 Uiso 1 1 calc R U . . .
H8C H 0.774524 0.392072 0.556107 0.027 Uiso 1 1 calc R U . . .
C7 C 0.74612(4) 0.51273(11) 0.47413(8) 0.0186(3) Uani 1 1 d . . . . .
H7A H 0.740292 0.469704 0.439401 0.028 Uiso 1 1 calc R U . . .
H7B H 0.773581 0.520200 0.481444 0.028 Uiso 1 1 calc R U . . .
H7C H 0.734373 0.568651 0.461141 0.028 Uiso 1 1 calc R U . . .
C11 C 0.71260(5) 0.32145(11) 0.36348(8) 0.0215(3) Uani 1 1 d . . . . .
H11A H 0.715019 0.324845 0.316386 0.032 Uiso 1 1 calc R U . . .
H11B H 0.714453 0.260427 0.377608 0.032 Uiso 1 1 calc R U . . .
H11C H 0.732872 0.355370 0.387000 0.032 Uiso 1 1 calc R U . . .
C10 C 0.67002(5) 0.45276(10) 0.35405(7) 0.0180(3) Uani 1 1 d . . . . .
H10A H 0.668940 0.453664 0.306211 0.027 Uiso 1 1 calc R U . . .
H10B H 0.691758 0.487082 0.372202 0.027 Uiso 1 1 calc R U . . .
H10C H 0.646723 0.477876 0.368232 0.027 Uiso 1 1 calc R U . . .
C12 C 0.64372(5) 0.30199(11) 0.34153(7) 0.0202(3) Uani 1 1 d . . . . .
H12A H 0.647559 0.301457 0.294861 0.030 Uiso 1 1 calc R U . . .
H12B H 0.618691 0.325993 0.347567 0.030 Uiso 1 1 calc R U . . .
H12C H 0.645439 0.242317 0.358642 0.030 Uiso 1 1 calc R U . . .
C13 C 0.66068(4) 0.32871(9) 0.56886(7) 0.0130(3) Uani 1 1 d . . . . .
H13A H 0.685666 0.300130 0.576727 0.016 Uiso 1 1 calc R U . . .
H13B H 0.641587 0.283198 0.556521 0.016 Uiso 1 1 calc R U . . .
C14 C 0.60989(4) 0.31994(10) 0.67216(7) 0.0154(3) Uani 1 1 d . . . . .
C15 C 0.59729(5) 0.23970(11) 0.64646(8) 0.0195(3) Uani 1 1 d . . . . .
H15 H 0.608311 0.215959 0.609874 0.023 Uiso 1 1 calc R U . . .
C16 C 0.56877(5) 0.19427(12) 0.67392(9) 0.0262(4) Uani 1 1 d . . . . .
H16 H 0.560286 0.139938 0.655844 0.031 Uiso 1 1 calc R U . . .
C17 C 0.55268(5) 0.22783(14) 0.72747(9) 0.0306(4) Uani 1 1 d . . . . .
H17 H 0.533272 0.196477 0.746290 0.037 Uiso 1 1 calc R U . . .
C18 C 0.56487(5) 0.30696(13) 0.75349(9) 0.0301(4) Uani 1 1 d . . . . .
H18 H 0.553819 0.330029 0.790273 0.036 Uiso 1 1 calc R U . . .
C19 C 0.59325(5) 0.35307(11) 0.72613(8) 0.0223(3) Uani 1 1 d . . . . .
H19 H 0.601411 0.407589 0.744296 0.027 Uiso 1 1 calc R U . . .
C20 C 0.68700(4) 0.34983(10) 0.70419(7) 0.0151(3) Uani 1 1 d . . . . .
C21 C 0.70928(4) 0.41277(11) 0.73746(7) 0.0181(3) Uani 1 1 d . . . . .
H21 H 0.705034 0.472779 0.727867 0.022 Uiso 1 1 calc R U . . .
C22 C 0.73783(5) 0.38826(13) 0.78485(8) 0.0256(4) Uani 1 1 d . . . . .
H22 H 0.752818 0.431638 0.807775 0.031 Uiso 1 1 calc R U . . .
C23 C 0.74442(5) 0.30107(13) 0.79862(8) 0.0278(4) Uani 1 1 d . . . . .
H23 H 0.764023 0.284528 0.830737 0.033 Uiso 1 1 calc R U . . .
C24 C 0.72243(5) 0.23790(12) 0.76558(8) 0.0273(4) Uani 1 1 d . . . . .
H24 H 0.727036 0.177959 0.774942 0.033 Uiso 1 1 calc R U . . .
C25 C 0.69364(5) 0.26184(11) 0.71876(8) 0.0225(3) Uani 1 1 d . . . . .
H25 H 0.678426 0.218251 0.696570 0.027 Uiso 1 1 calc R U . . .
C26 C 0.56480(4) 0.65674(10) 0.65176(7) 0.0138(3) Uani 1 1 d . . . . .
C27 C 0.57702(5) 0.57335(10) 0.68878(8) 0.0189(3) Uani 1 1 d . . . . .
H27A H 0.573961 0.523333 0.659066 0.028 Uiso 1 1 calc R U . . .
H27B H 0.561321 0.564958 0.725188 0.028 Uiso 1 1 calc R U . . .
H27C H 0.603599 0.578362 0.705791 0.028 Uiso 1 1 calc R U . . .
C28 C 0.56938(5) 0.73269(10) 0.69975(8) 0.0202(3) Uani 1 1 d . . . . .
H28A H 0.561558 0.786946 0.677213 0.030 Uiso 1 1 calc R U . . .
H28B H 0.595920 0.737283 0.717058 0.030 Uiso 1 1 calc R U . . .
H28C H 0.553591 0.722641 0.735820 0.030 Uiso 1 1 calc R U . . .
C29 C 0.52301(4) 0.64898(12) 0.62756(8) 0.0233(3) Uani 1 1 d . . . . .
H29A H 0.514842 0.702131 0.603843 0.035 Uiso 1 1 calc R U . . .
H29B H 0.508041 0.641233 0.664995 0.035 Uiso 1 1 calc R U . . .
H29C H 0.519346 0.598591 0.598323 0.035 Uiso 1 1 calc R U . . .
C30 C 0.65299(4) 0.74263(10) 0.46840(7) 0.0157(3) Uani 1 1 d . . . . .
C31 C 0.69426(5) 0.73230(13) 0.49496(10) 0.0320(4) Uani 1 1 d . . . . .
H31A H 0.700033 0.670266 0.501669 0.048 Uiso 1 1 calc R U . . .
H31B H 0.698588 0.763324 0.536671 0.048 Uiso 1 1 calc R U . . .
H31C H 0.710660 0.756675 0.463592 0.048 Uiso 1 1 calc R U . . .
C32 C 0.64608(5) 0.83973(10) 0.45510(8) 0.0214(3) Uani 1 1 d . . . . .
H32A H 0.658941 0.857407 0.416918 0.032 Uiso 1 1 calc R U . . .
H32B H 0.656004 0.873667 0.493271 0.032 Uiso 1 1 calc R U . . .
H32C H 0.618877 0.850332 0.446589 0.032 Uiso 1 1 calc R U . . .
C33 C 0.64590(7) 0.69194(13) 0.40462(9) 0.0346(5) Uani 1 1 d . . . . .
H33A H 0.619573 0.699972 0.386967 0.052 Uiso 1 1 calc R U . . .
H33B H 0.650747 0.629816 0.412892 0.052 Uiso 1 1 calc R U . . .
H33C H 0.662816 0.713461 0.373010 0.052 Uiso 1 1 calc R U . . .
C34 C 0.53744(4) 0.78870(10) 0.47201(8) 0.0194(3) Uani 1 1 d . . . . .
C35 C 0.54645(5) 0.83548(12) 0.40953(9) 0.0280(4) Uani 1 1 d . . . . .
H35A H 0.567656 0.806243 0.391192 0.042 Uiso 1 1 calc R U . . .
H35B H 0.553242 0.896242 0.419682 0.042 Uiso 1 1 calc R U . . .
H35C H 0.524218 0.833954 0.377661 0.042 Uiso 1 1 calc R U . . .
C36 C 0.50181(5) 0.83074(13) 0.49529(10) 0.0303(4) Uani 1 1 d . . . . .
H36A H 0.506298 0.893121 0.502961 0.046 Uiso 1 1 calc R U . . .
H36B H 0.495720 0.802862 0.535992 0.046 Uiso 1 1 calc R U . . .
H36C H 0.480645 0.823089 0.461779 0.046 Uiso 1 1 calc R U . . .
C37 C 0.53068(5) 0.69216(11) 0.45630(9) 0.0254(4) Uani 1 1 d . . . . .
H37A H 0.510252 0.686470 0.421206 0.038 Uiso 1 1 calc R U . . .
H37B H 0.523593 0.661818 0.495399 0.038 Uiso 1 1 calc R U . . .
H37C H 0.553858 0.666310 0.442219 0.038 Uiso 1 1 calc R U . . .
C38 C 0.62440(4) 0.82299(9) 0.61002(7) 0.0137(3) Uani 1 1 d . . . . .
H38A H 0.646553 0.843702 0.588347 0.016 Uiso 1 1 calc R U . . .
H38B H 0.634099 0.791434 0.650105 0.016 Uiso 1 1 calc R U . . .
C39 C 0.62366(4) 0.94205(9) 0.71409(7) 0.0134(3) Uani 1 1 d . . . . .
C40 C 0.65916(4) 0.90938(10) 0.73624(8) 0.0179(3) Uani 1 1 d . . . . .
H40 H 0.672730 0.874772 0.707887 0.021 Uiso 1 1 calc R U . . .
C41 C 0.67493(5) 0.92681(11) 0.79921(8) 0.0204(3) Uani 1 1 d . . . . .
H41 H 0.699202 0.904408 0.813520 0.024 Uiso 1 1 calc R U . . .
C42 C 0.65542(5) 0.97661(12) 0.84110(8) 0.0229(3) Uani 1 1 d . . . . .
H42 H 0.666048 0.987709 0.884397 0.027 Uiso 1 1 calc R U . . .
C43 C 0.62043(5) 1.01016(13) 0.81977(9) 0.0277(4) Uani 1 1 d . . . . .
H43 H 0.607113 1.045179 0.848231 0.033 Uiso 1 1 calc R U . . .
C44 C 0.60465(5) 0.99289(11) 0.75688(8) 0.0213(3) Uani 1 1 d . . . . .
H44 H 0.580490 1.016094 0.742766 0.026 Uiso 1 1 calc R U . . .
C45 C 0.61684(4) 1.00330(10) 0.58255(7) 0.0156(3) Uani 1 1 d . . . . .
C46 C 0.65313(5) 1.03837(10) 0.59327(8) 0.0193(3) Uani 1 1 d . . . . .
H46 H 0.669264 1.020060 0.630109 0.023 Uiso 1 1 calc R U . . .
C47 C 0.66588(5) 1.09962(11) 0.55071(9) 0.0244(4) Uani 1 1 d . . . . .
H47 H 0.690605 1.123154 0.558630 0.029 Uiso 1 1 calc R U . . .
C48 C 0.64271(6) 1.12663(11) 0.49672(8) 0.0265(4) Uani 1 1 d . . . . .
H48 H 0.651619 1.168018 0.467259 0.032 Uiso 1 1 calc R U . . .
C49 C 0.60661(6) 1.09315(11) 0.48588(8) 0.0281(4) Uani 1 1 d . . . . .
H49 H 0.590584 1.111838 0.449019 0.034 Uiso 1 1 calc R U . . .
C50 C 0.59362(5) 1.03218(11) 0.52873(8) 0.0216(3) Uani 1 1 d . . . . .
H50 H 0.568636 1.010004 0.521192 0.026 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
C1A C2A 1.54(2) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A C3A 1.54(2) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.54(2) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A C5A 1.54(2) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
O1B C2B 1.423(11) . ?
O1B C5B 1.432(11) . ?
C2B C3B 1.507(15) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.538(7) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B C5B 1.513(15) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
Ho1 N5 2.3017(12) . ?
Ho1 N1 2.3365(12) . ?
Ho1 N4 2.3419(12) . ?
Ho1 N2 2.3789(12) . ?
Ho1 Cl1 2.5907(6) . ?
Ho1 S2 3.0650(5) . ?
Ho1 S1 3.0705(5) . ?
Ho1 P1 3.2104(5) . ?
C1 N1 1.4968(18) . ?
C1 C4 1.530(2) . ?
C1 C3 1.530(2) . ?
C1 C2 1.537(2) . ?
S1 N3 1.5115(13) . ?
S1 N1 1.6009(13) . ?
S1 N2 1.6078(12) . ?
S1 C13 1.8112(14) . ?
P1 C14 1.8358(16) . ?
P1 C20 1.8359(15) . ?
P1 C13 1.8471(14) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
S2 N6 1.5168(12) . ?
S2 N4 1.6038(12) . ?
S2 N5 1.6060(13) . ?
S2 C38 1.8110(15) . ?
P2 C39 1.8366(15) . ?
P2 C45 1.8389(16) . ?
P2 C38 1.8566(15) . ?
N2 C5 1.5052(18) . ?
N3 C9 1.4864(18) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N4 C26 1.4950(18) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N5 C30 1.4972(19) . ?
C5 C6 1.528(2) . ?
C5 C7 1.532(2) . ?
C5 C8 1.535(2) . ?
N6 C34 1.4831(19) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 C10 1.530(2) . ?
C9 C12 1.532(2) . ?
C9 C11 1.534(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.397(2) . ?
C14 C19 1.397(2) . ?
C15 C16 1.389(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.388(2) . ?
C20 C25 1.397(2) . ?
C21 C22 1.394(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C28 1.525(2) . ?
C26 C29 1.527(2) . ?
C26 C27 1.530(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C33 1.525(2) . ?
C30 C31 1.526(2) . ?
C30 C32 1.529(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.528(2) . ?
C34 C37 1.529(2) . ?
C34 C36 1.534(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C44 1.393(2) . ?
C39 C40 1.395(2) . ?
C40 C41 1.389(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.382(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.380(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(2) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.391(2) . ?
C45 C46 1.396(2) . ?
C46 C47 1.386(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.381(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.390(2) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?

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
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C3A C2A C1A 112(2) . . ?
C3A C2A H2AA 109.2 . . ?
C1A C2A H2AA 109.2 . . ?
C3A C2A H2AB 109.2 . . ?
C1A C2A H2AB 109.2 . . ?
H2AA C2A H2AB 107.9 . . ?
C2A C3A C4A 113(3) . . ?
C2A C3A H3AA 109.1 . . ?
C4A C3A H3AA 109.1 . . ?
C2A C3A H3AB 109.1 . . ?
C4A C3A H3AB 109.1 . . ?
H3AA C3A H3AB 107.8 . . ?
C3A C4A C5A 112(2) . . ?
C3A C4A H4AA 109.3 . . ?
C5A C4A H4AA 109.3 . . ?
C3A C4A H4AB 109.3 . . ?
C5A C4A H4AB 109.3 . . ?
H4AA C4A H4AB 108.0 . . ?
C4A C5A H5AA 109.5 . . ?
C4A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C4A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C2B O1B C5B 109.6(8) . . ?
O1B C2B C3B 107.2(9) . . ?
O1B C2B H2BA 110.3 . . ?
C3B C2B H2BA 110.3 . . ?
O1B C2B H2BB 110.3 . . ?
C3B C2B H2BB 110.3 . . ?
H2BA C2B H2BB 108.5 . . ?
C2B C3B C4B 101.1(10) . . ?
C2B C3B H3BA 111.6 . . ?
C4B C3B H3BA 111.6 . . ?
C2B C3B H3BB 111.6 . . ?
C4B C3B H3BB 111.6 . . ?
H3BA C3B H3BB 109.4 . . ?
C5B C4B C3B 101.6(10) . . ?
C5B C4B H4BA 111.5 . . ?
C3B C4B H4BA 111.5 . . ?
C5B C4B H4BB 111.5 . . ?
C3B C4B H4BB 111.5 . . ?
H4BA C4B H4BB 109.3 . . ?
O1B C5B C4B 105.7(8) . . ?
O1B C5B H5BA 110.6 . . ?
C4B C5B H5BA 110.6 . . ?
O1B C5B H5BB 110.6 . . ?
C4B C5B H5BB 110.6 . . ?
H5BA C5B H5BB 108.7 . . ?
N5 Ho1 N1 104.93(4) . . ?
N5 Ho1 N4 60.80(4) . . ?
N1 Ho1 N4 110.78(4) . . ?
N5 Ho1 N2 111.31(4) . . ?
N1 Ho1 N2 60.44(4) . . ?
N4 Ho1 N2 167.60(4) . . ?
N5 Ho1 Cl1 99.45(3) . . ?
N1 Ho1 Cl1 153.63(3) . . ?
N4 Ho1 Cl1 89.73(3) . . ?
N2 Ho1 Cl1 101.39(3) . . ?
N5 Ho1 S2 30.85(3) . . ?
N1 Ho1 S2 116.71(3) . . ?
N4 Ho1 S2 30.99(3) . . ?
N2 Ho1 S2 142.16(3) . . ?
Cl1 Ho1 S2 89.451(15) . . ?
N5 Ho1 S1 118.14(3) . . ?
N1 Ho1 S1 30.80(3) . . ?
N4 Ho1 S1 141.46(3) . . ?
N2 Ho1 S1 31.15(3) . . ?
Cl1 Ho1 S1 125.957(12) . . ?
S2 Ho1 S1 141.835(11) . . ?
N5 Ho1 P1 171.48(3) . . ?
N1 Ho1 P1 67.11(3) . . ?
N4 Ho1 P1 118.17(3) . . ?
N2 Ho1 P1 68.05(3) . . ?
Cl1 Ho1 P1 88.928(13) . . ?
S2 Ho1 P1 149.127(12) . . ?
S1 Ho1 P1 56.663(12) . . ?
N1 C1 C4 105.47(11) . . ?
N1 C1 C3 116.34(12) . . ?
C4 C1 C3 107.72(12) . . ?
N1 C1 C2 108.91(12) . . ?
C4 C1 C2 108.31(13) . . ?
C3 C1 C2 109.76(12) . . ?
N3 S1 N1 124.69(7) . . ?
N3 S1 N2 124.82(7) . . ?
N1 S1 N2 95.43(6) . . ?
N3 S1 C13 98.69(7) . . ?
N1 S1 C13 104.63(7) . . ?
N2 S1 C13 106.35(7) . . ?
N3 S1 Ho1 161.47(5) . . ?
N1 S1 Ho1 48.36(4) . . ?
N2 S1 Ho1 49.94(4) . . ?
C13 S1 Ho1 99.80(5) . . ?
C14 P1 C20 99.22(7) . . ?
C14 P1 C13 104.24(7) . . ?
C20 P1 C13 102.43(7) . . ?
C14 P1 Ho1 126.17(5) . . ?
C20 P1 Ho1 125.67(5) . . ?
C13 P1 Ho1 94.27(5) . . ?
C1 N1 S1 125.23(10) . . ?
C1 N1 Ho1 132.49(9) . . ?
S1 N1 Ho1 100.83(6) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N6 S2 N4 123.60(7) . . ?
N6 S2 N5 123.21(7) . . ?
N4 S2 N5 94.13(6) . . ?
N6 S2 C38 100.09(7) . . ?
N4 S2 C38 109.19(7) . . ?
N5 S2 C38 105.49(7) . . ?
N6 S2 Ho1 154.86(5) . . ?
N4 S2 Ho1 48.75(4) . . ?
N5 S2 Ho1 47.31(4) . . ?
C38 S2 Ho1 104.97(5) . . ?
C39 P2 C45 101.68(7) . . ?
C39 P2 C38 99.20(7) . . ?
C45 P2 C38 99.91(7) . . ?
C5 N2 S1 122.34(10) . . ?
C5 N2 Ho1 137.20(9) . . ?
S1 N2 Ho1 98.90(6) . . ?
C9 N3 S1 133.06(11) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C26 N4 S2 125.71(10) . . ?
C26 N4 Ho1 129.40(9) . . ?
S2 N4 Ho1 100.26(6) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C30 N5 S2 125.38(10) . . ?
C30 N5 Ho1 129.84(9) . . ?
S2 N5 Ho1 101.84(6) . . ?
N2 C5 C6 106.70(11) . . ?
N2 C5 C7 110.53(12) . . ?
C6 C5 C7 107.91(13) . . ?
N2 C5 C8 114.83(12) . . ?
C6 C5 C8 107.68(12) . . ?
C7 C5 C8 108.91(12) . . ?
C34 N6 S2 130.57(11) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C9 C10 115.14(12) . . ?
N3 C9 C12 107.79(12) . . ?
C10 C9 C12 109.34(13) . . ?
N3 C9 C11 106.84(12) . . ?
C10 C9 C11 110.32(13) . . ?
C12 C9 C11 107.08(13) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S1 C13 P1 109.27(8) . . ?
S1 C13 H13A 109.8 . . ?
P1 C13 H13A 109.8 . . ?
S1 C13 H13B 109.8 . . ?
P1 C13 H13B 109.8 . . ?
H13A C13 H13B 108.3 . . ?
C15 C14 C19 118.43(15) . . ?
C15 C14 P1 125.62(12) . . ?
C19 C14 P1 115.87(12) . . ?
C16 C15 C14 120.59(16) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C15 120.26(18) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 119.83(17) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 120.30(17) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 120.58(17) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
C21 C20 C25 119.18(14) . . ?
C21 C20 P1 118.96(12) . . ?
C25 C20 P1 121.83(12) . . ?
C20 C21 C22 120.26(16) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 120.21(17) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 119.92(16) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 120.21(17) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C20 120.20(17) . . ?
C24 C25 H25 119.9 . . ?
C20 C25 H25 119.9 . . ?
N4 C26 C28 115.19(12) . . ?
N4 C26 C29 111.85(12) . . ?
C28 C26 C29 108.34(13) . . ?
N4 C26 C27 104.56(12) . . ?
C28 C26 C27 107.90(12) . . ?
C29 C26 C27 108.73(13) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 C33 106.17(13) . . ?
N5 C30 C31 106.74(12) . . ?
C33 C30 C31 109.54(16) . . ?
N5 C30 C32 117.51(13) . . ?
C33 C30 C32 109.33(14) . . ?
C31 C30 C32 107.38(14) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 C34 C35 108.89(13) . . ?
N6 C34 C37 114.77(13) . . ?
C35 C34 C37 108.52(15) . . ?
N6 C34 C36 105.97(14) . . ?
C35 C34 C36 107.73(14) . . ?
C37 C34 C36 110.74(14) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
S2 C38 P2 116.07(8) . . ?
S2 C38 H38A 108.3 . . ?
P2 C38 H38A 108.3 . . ?
S2 C38 H38B 108.3 . . ?
P2 C38 H38B 108.3 . . ?
H38A C38 H38B 107.4 . . ?
C44 C39 C40 118.02(14) . . ?
C44 C39 P2 115.50(11) . . ?
C40 C39 P2 126.38(11) . . ?
C41 C40 C39 120.84(15) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C42 C41 C40 120.21(15) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C43 C42 C41 119.70(15) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C42 C43 C44 120.17(16) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C43 C44 C39 121.06(15) . . ?
C43 C44 H44 119.5 . . ?
C39 C44 H44 119.5 . . ?
C50 C45 C46 118.46(15) . . ?
C50 C45 P2 117.28(12) . . ?
C46 C45 P2 124.25(12) . . ?
C47 C46 C45 120.67(16) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C48 C47 C46 120.26(17) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C49 C48 C47 119.68(16) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C48 C49 C50 120.22(17) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C49 C50 C45 120.69(17) . . ?
C49 C50 H50 119.7 . . ?
C45 C50 H50 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1A C2A C3A C4A 171(4) . . . . ?
C2A C3A C4A C5A -166(4) . . . . ?
C5B O1B C2B C3B 10(2) . . . . ?
O1B C2B C3B C4B -29.8(18) . . . . ?
C2B C3B C4B C5B 37.4(13) . . . . ?
C2B O1B C5B C4B 15(2) . . . . ?
C3B C4B C5B O1B -33.1(16) . . . . ?
C4 C1 N1 S1 143.01(11) . . . . ?
C3 C1 N1 S1 23.71(18) . . . . ?
C2 C1 N1 S1 -100.93(14) . . . . ?
C4 C1 N1 Ho1 -20.52(17) . . . . ?
C3 C1 N1 Ho1 -139.82(11) . . . . ?
C2 C1 N1 Ho1 95.54(14) . . . . ?
N3 S1 N1 C1 34.23(15) . . . . ?
N2 S1 N1 C1 174.00(11) . . . . ?
C13 S1 N1 C1 -77.51(12) . . . . ?
Ho1 S1 N1 C1 -167.70(14) . . . . ?
N3 S1 N1 Ho1 -158.06(6) . . . . ?
N2 S1 N1 Ho1 -18.30(6) . . . . ?
C13 S1 N1 Ho1 90.19(6) . . . . ?
N3 S1 N2 C5 -34.44(14) . . . . ?
N1 S1 N2 C5 -174.13(11) . . . . ?
C13 S1 N2 C5 78.88(12) . . . . ?
Ho1 S1 N2 C5 168.02(13) . . . . ?
N3 S1 N2 Ho1 157.54(6) . . . . ?
N1 S1 N2 Ho1 17.85(6) . . . . ?
C13 S1 N2 Ho1 -89.14(6) . . . . ?
N1 S1 N3 C9 59.59(17) . . . . ?
N2 S1 N3 C9 -68.85(17) . . . . ?
C13 S1 N3 C9 174.20(15) . . . . ?
Ho1 S1 N3 C9 -1.9(3) . . . . ?
N6 S2 N4 C26 -52.74(14) . . . . ?
N5 S2 N4 C26 172.24(12) . . . . ?
C38 S2 N4 C26 64.26(13) . . . . ?
Ho1 S2 N4 C26 157.61(14) . . . . ?
N6 S2 N4 Ho1 149.65(6) . . . . ?
N5 S2 N4 Ho1 14.63(6) . . . . ?
C38 S2 N4 Ho1 -93.35(7) . . . . ?
N6 S2 N5 C30 47.65(15) . . . . ?
N4 S2 N5 C30 -177.08(12) . . . . ?
C38 S2 N5 C30 -65.86(13) . . . . ?
Ho1 S2 N5 C30 -162.11(15) . . . . ?
N6 S2 N5 Ho1 -150.24(6) . . . . ?
N4 S2 N5 Ho1 -14.97(6) . . . . ?
C38 S2 N5 Ho1 96.25(7) . . . . ?
S1 N2 C5 C6 -153.96(11) . . . . ?
Ho1 N2 C5 C6 8.47(18) . . . . ?
S1 N2 C5 C7 88.96(14) . . . . ?
Ho1 N2 C5 C7 -108.62(14) . . . . ?
S1 N2 C5 C8 -34.73(16) . . . . ?
Ho1 N2 C5 C8 127.69(13) . . . . ?
N4 S2 N6 C34 -61.26(17) . . . . ?
N5 S2 N6 C34 61.31(16) . . . . ?
C38 S2 N6 C34 177.46(14) . . . . ?
Ho1 S2 N6 C34 2.1(2) . . . . ?
S1 N3 C9 C10 5.8(2) . . . . ?
S1 N3 C9 C12 -116.50(15) . . . . ?
S1 N3 C9 C11 128.70(14) . . . . ?
N3 S1 C13 P1 -179.17(8) . . . . ?
N1 S1 C13 P1 -49.75(9) . . . . ?
N2 S1 C13 P1 50.53(9) . . . . ?
Ho1 S1 C13 P1 -0.43(8) . . . . ?
C14 P1 C13 S1 129.42(8) . . . . ?
C20 P1 C13 S1 -127.56(8) . . . . ?
Ho1 P1 C13 S1 0.40(7) . . . . ?
C20 P1 C14 C15 -96.97(14) . . . . ?
C13 P1 C14 C15 8.47(15) . . . . ?
Ho1 P1 C14 C15 114.77(13) . . . . ?
C20 P1 C14 C19 79.69(13) . . . . ?
C13 P1 C14 C19 -174.86(12) . . . . ?
Ho1 P1 C14 C19 -68.56(13) . . . . ?
C19 C14 C15 C16 0.2(2) . . . . ?
P1 C14 C15 C16 176.83(13) . . . . ?
C14 C15 C16 C17 -0.5(3) . . . . ?
C15 C16 C17 C18 0.3(3) . . . . ?
C16 C17 C18 C19 0.0(3) . . . . ?
C17 C18 C19 C14 -0.2(3) . . . . ?
C15 C14 C19 C18 0.1(2) . . . . ?
P1 C14 C19 C18 -176.83(13) . . . . ?
C14 P1 C20 C21 -129.96(13) . . . . ?
C13 P1 C20 C21 123.13(12) . . . . ?
Ho1 P1 C20 C21 18.53(15) . . . . ?
C14 P1 C20 C25 48.27(14) . . . . ?
C13 P1 C20 C25 -58.64(14) . . . . ?
Ho1 P1 C20 C25 -163.24(11) . . . . ?
C25 C20 C21 C22 -0.1(2) . . . . ?
P1 C20 C21 C22 178.14(12) . . . . ?
C20 C21 C22 C23 0.6(3) . . . . ?
C21 C22 C23 C24 -0.4(3) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
C23 C24 C25 C20 0.7(3) . . . . ?
C21 C20 C25 C24 -0.6(2) . . . . ?
P1 C20 C25 C24 -178.78(13) . . . . ?
S2 N4 C26 C28 -40.99(17) . . . . ?
Ho1 N4 C26 C28 110.00(13) . . . . ?
S2 N4 C26 C29 83.28(15) . . . . ?
Ho1 N4 C26 C29 -125.73(12) . . . . ?
S2 N4 C26 C27 -159.23(11) . . . . ?
Ho1 N4 C26 C27 -8.24(16) . . . . ?
S2 N5 C30 C33 -123.80(14) . . . . ?
Ho1 N5 C30 C33 79.26(16) . . . . ?
S2 N5 C30 C31 119.40(14) . . . . ?
Ho1 N5 C30 C31 -37.54(18) . . . . ?
S2 N5 C30 C32 -1.14(19) . . . . ?
Ho1 N5 C30 C32 -158.09(11) . . . . ?
S2 N6 C34 C35 -109.81(16) . . . . ?
S2 N6 C34 C37 12.0(2) . . . . ?
S2 N6 C34 C36 134.56(14) . . . . ?
N6 S2 C38 P2 24.74(10) . . . . ?
N4 S2 C38 P2 -106.33(9) . . . . ?
N5 S2 C38 P2 153.55(8) . . . . ?
Ho1 S2 C38 P2 -157.31(7) . . . . ?
C39 P2 C38 S2 152.25(9) . . . . ?
C45 P2 C38 S2 -104.07(9) . . . . ?
C45 P2 C39 C44 97.54(13) . . . . ?
C38 P2 C39 C44 -160.25(12) . . . . ?
C45 P2 C39 C40 -86.16(15) . . . . ?
C38 P2 C39 C40 16.05(15) . . . . ?
C44 C39 C40 C41 0.3(2) . . . . ?
P2 C39 C40 C41 -175.92(13) . . . . ?
C39 C40 C41 C42 0.4(3) . . . . ?
C40 C41 C42 C43 -1.0(3) . . . . ?
C41 C42 C43 C44 1.0(3) . . . . ?
C42 C43 C44 C39 -0.3(3) . . . . ?
C40 C39 C44 C43 -0.3(2) . . . . ?
P2 C39 C44 C43 176.28(14) . . . . ?
C39 P2 C45 C50 -152.34(12) . . . . ?
C38 P2 C45 C50 106.02(13) . . . . ?
C39 P2 C45 C46 28.44(15) . . . . ?
C38 P2 C45 C46 -73.21(14) . . . . ?
C50 C45 C46 C47 -0.9(2) . . . . ?
P2 C45 C46 C47 178.32(12) . . . . ?
C45 C46 C47 C48 -0.2(3) . . . . ?
C46 C47 C48 C49 0.9(3) . . . . ?
C47 C48 C49 C50 -0.4(3) . . . . ?
C48 C49 C50 C45 -0.7(3) . . . . ?
C46 C45 C50 C49 1.4(2) . . . . ?
P2 C45 C50 C49 -177.89(13) . . . . ?

_refine_diff_density_max         0.559
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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_3e
_database_code_depnum_ccdc_archive 'CCDC 2104544'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2021-08-20 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C50 H78 Cl Lu N6 P2 S2, 0.229(C4 H8 O), 0.271(C5 H12)'
_chemical_formula_sum            'C52.27 H83.08 Cl Lu N6 O0.23 P2 S2'
_chemical_formula_weight         1135.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0667 0.0580 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0998 0.0984 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.3299 3.9377 '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                   35.623(4)
_cell_length_b                   15.253(2)
_cell_length_c                   20.560(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.54(2)
_cell_angle_gamma                90
_cell_volume                     11119(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9755
_cell_measurement_theta_min      2.2395
_cell_measurement_theta_max      24.9575

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_F_000             4724
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.132
_exptl_absorpt_coefficient_mu    1.072
_shelx_estimated_absorpt_T_min   0.815
_shelx_estimated_absorpt_T_max   0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4071
_exptl_absorpt_correction_T_max  0.4290
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.56086
_diffrn_radiation_type           AgK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            207945
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.909
_diffrn_reflns_theta_max         25.621
_diffrn_reflns_theta_full        19.665
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             21310
_reflns_number_gt                17729
_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       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_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)+(0.0149P)²+10.9375P] 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         21310
_refine_ls_number_parameters     658
_refine_ls_number_restraints     202
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0464
_refine_ls_wR_factor_gt          0.0430
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.010
_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
C1A C 0.5165(5) 0.9319(14) 0.8742(9) 0.021(2) Uani 0.2709(19) 1 d D U P A -1
H1AA H 0.537140 0.890964 0.868657 0.032 Uiso 0.2709(19) 1 calc R U P A -1
H1AB H 0.493707 0.898852 0.881741 0.032 Uiso 0.2709(19) 1 calc R U P A -1
H1AC H 0.523489 0.970142 0.911695 0.032 Uiso 0.2709(19) 1 calc R U P A -1
C2A C 0.5088(9) 0.9876(12) 0.8125(10) 0.0169(19) Uani 0.2709(19) 1 d D U P A -1
H2AA H 0.488178 1.029365 0.818429 0.020 Uiso 0.2709(19) 1 calc R U P A -1
H2AB H 0.531691 1.021888 0.805537 0.020 Uiso 0.2709(19) 1 calc R U P A -1
C3A C 0.4980(12) 0.9307(3) 0.7525(11) 0.019(3) Uani 0.2709(19) 1 d D U P A -1
H3AA H 0.517259 0.884461 0.749855 0.022 Uiso 0.2709(19) 1 calc R U P A -1
H3AB H 0.473610 0.901463 0.757677 0.022 Uiso 0.2709(19) 1 calc R U P A -1
C4A C 0.4944(13) 0.9830(19) 0.6889(12) 0.031(3) Uani 0.2709(19) 1 d D U P A -1
H4AA H 0.476203 1.031547 0.692028 0.038 Uiso 0.2709(19) 1 calc R U P A -1
H4AB H 0.519141 1.008748 0.681561 0.038 Uiso 0.2709(19) 1 calc R U P A -1
C5A C 0.4809(7) 0.9237(18) 0.6316(11) 0.051(6) Uani 0.2709(19) 1 d D U P A -1
H5AA H 0.476528 0.958901 0.591725 0.076 Uiso 0.2709(19) 1 calc R U P A -1
H5AB H 0.457443 0.894641 0.640519 0.076 Uiso 0.2709(19) 1 calc R U P A -1
H5AC H 0.500236 0.879311 0.625701 0.076 Uiso 0.2709(19) 1 calc R U P A -1
O1B O 0.5013(5) 1.0318(3) 0.7629(4) 0.036(2) Uani 0.2291(19) 1 d D U P A -2
C2B C 0.5097(10) 0.9713(14) 0.8146(8) 0.0169(19) Uani 0.2291(19) 1 d D U P A -2
H2BA H 0.488595 0.968449 0.842570 0.020 Uiso 0.2291(19) 1 calc R U P A -2
H2BB H 0.532796 0.989398 0.841975 0.020 Uiso 0.2291(19) 1 calc R U P A -2
C3B C 0.5155(9) 0.8835(9) 0.7836(12) 0.026(4) Uani 0.2291(19) 1 d D U P A -2
H3BA H 0.507562 0.834962 0.811208 0.031 Uiso 0.2291(19) 1 calc R U P A -2
H3BB H 0.542112 0.874812 0.775270 0.031 Uiso 0.2291(19) 1 calc R U P A -2
C4B C 0.4898(8) 0.8903(10) 0.7198(12) 0.023(3) Uani 0.2291(19) 1 d D U P A -2
H4BA H 0.498857 0.852373 0.685434 0.028 Uiso 0.2291(19) 1 calc R U P A -2
H4BB H 0.463487 0.874481 0.726176 0.028 Uiso 0.2291(19) 1 calc R U P A -2
C5B C 0.4933(11) 0.9860(14) 0.7031(7) 0.031(3) Uani 0.2291(19) 1 d D U P A -2
H5BA H 0.513812 0.994781 0.674632 0.038 Uiso 0.2291(19) 1 calc R U P A -2
H5BB H 0.469420 1.007547 0.679911 0.038 Uiso 0.2291(19) 1 calc R U P A -2
Lu1 Lu 0.64144(2) 0.57345(2) 0.57489(2) 0.00888(1) Uani 1 1 d . . . . .
Cl1 Cl 0.67835(2) 0.63659(2) 0.67644(2) 0.01389(6) Uani 1 1 d . . . . .
C1 C 0.58511(4) 0.42774(9) 0.47666(6) 0.0130(2) Uani 1 1 d . . . . .
S1 S 0.66176(2) 0.40926(2) 0.50361(2) 0.00977(6) Uani 1 1 d . . . . .
P1 P 0.64911(2) 0.38608(2) 0.64382(2) 0.01169(6) Uani 1 1 d . . . . .
N1 N 0.62273(3) 0.46139(7) 0.50467(5) 0.0111(2) Uani 1 1 d . . . . .
C2 C 0.57517(4) 0.46930(10) 0.40915(7) 0.0174(3) Uani 1 1 d . . . . .
H2A H 0.589843 0.440905 0.377136 0.026 Uiso 1 1 calc R U . . .
H2B H 0.581142 0.532018 0.411240 0.026 Uiso 1 1 calc R U . . .
H2C H 0.548200 0.461502 0.396012 0.026 Uiso 1 1 calc R U . . .
S2 S 0.59903(2) 0.74425(2) 0.55489(2) 0.01001(6) Uani 1 1 d . . . . .
P2 P 0.59795(2) 0.91914(2) 0.63335(2) 0.01207(6) Uani 1 1 d . . . . .
N2 N 0.68807(3) 0.48871(7) 0.53243(5) 0.0108(2) Uani 1 1 d . . . . .
N3 N 0.67124(3) 0.34844(8) 0.44942(5) 0.0135(2) Uani 1 1 d . . . . .
C3 C 0.58111(4) 0.32779(9) 0.47138(7) 0.0173(3) Uani 1 1 d . . . . .
H3A H 0.556849 0.313170 0.447234 0.026 Uiso 1 1 calc R U . . .
H3B H 0.582282 0.302321 0.515285 0.026 Uiso 1 1 calc R U . . .
H3C H 0.601654 0.304035 0.448234 0.026 Uiso 1 1 calc R U . . .
N4 N 0.59002(3) 0.65782(7) 0.59531(5) 0.0108(2) Uani 1 1 d . . . . .
C4 C 0.55688(4) 0.45998(10) 0.52285(7) 0.0174(3) Uani 1 1 d . . . . .
H4A H 0.559227 0.523658 0.528123 0.026 Uiso 1 1 calc R U . . .
H4B H 0.562119 0.431512 0.565493 0.026 Uiso 1 1 calc R U . . .
H4C H 0.531221 0.445424 0.504531 0.026 Uiso 1 1 calc R U . . .
N5 N 0.63056(3) 0.69738(7) 0.51603(5) 0.0112(2) Uani 1 1 d . . . . .
C5 C 0.73052(4) 0.48297(9) 0.53796(7) 0.0126(2) Uani 1 1 d . . . . .
N6 N 0.56874(3) 0.80379(8) 0.52191(6) 0.0136(2) Uani 1 1 d . . . . .
C6 C 0.74526(4) 0.54422(10) 0.59341(7) 0.0163(3) Uani 1 1 d . . . . .
H6A H 0.772869 0.546160 0.596227 0.024 Uiso 1 1 calc R U . . .
H6B H 0.737257 0.522541 0.634767 0.024 Uiso 1 1 calc R U . . .
H6C H 0.735119 0.603262 0.584823 0.024 Uiso 1 1 calc R U . . .
C9 C 0.67417(4) 0.35977(9) 0.37838(6) 0.0146(3) Uani 1 1 d . . . . .
C8 C 0.74671(4) 0.39137(10) 0.55417(7) 0.0176(3) Uani 1 1 d . . . . .
H8A H 0.736778 0.349765 0.520477 0.026 Uiso 1 1 calc R U . . .
H8B H 0.739408 0.372582 0.596756 0.026 Uiso 1 1 calc R U . . .
H8C H 0.774276 0.393308 0.555616 0.026 Uiso 1 1 calc R U . . .
C7 C 0.74558(4) 0.51537(10) 0.47469(7) 0.0181(3) Uani 1 1 d . . . . .
H7A H 0.739114 0.472862 0.439646 0.027 Uiso 1 1 calc R U . . .
H7B H 0.773050 0.521707 0.481661 0.027 Uiso 1 1 calc R U . . .
H7C H 0.734185 0.572200 0.462383 0.027 Uiso 1 1 calc R U . . .
C11 C 0.71257(5) 0.32277(11) 0.36421(7) 0.0211(3) Uani 1 1 d . . . . .
H11A H 0.714906 0.325674 0.317160 0.032 Uiso 1 1 calc R U . . .
H11B H 0.714600 0.261624 0.378757 0.032 Uiso 1 1 calc R U . . .
H11C H 0.732734 0.357375 0.387672 0.032 Uiso 1 1 calc R U . . .
C10 C 0.66963(4) 0.45410(10) 0.35349(7) 0.0181(3) Uani 1 1 d . . . . .
H10A H 0.668818 0.454528 0.305713 0.027 Uiso 1 1 calc R U . . .
H10B H 0.691014 0.489417 0.372063 0.027 Uiso 1 1 calc R U . . .
H10C H 0.646132 0.478752 0.366765 0.027 Uiso 1 1 calc R U . . .
C12 C 0.64393(4) 0.30211(10) 0.34151(7) 0.0187(3) Uani 1 1 d . . . . .
H12A H 0.647895 0.300836 0.295004 0.028 Uiso 1 1 calc R U . . .
H12B H 0.618907 0.326231 0.346766 0.028 Uiso 1 1 calc R U . . .
H12C H 0.645670 0.242425 0.359177 0.028 Uiso 1 1 calc R U . . .
C13 C 0.66095(4) 0.32967(9) 0.56893(6) 0.0121(2) Uani 1 1 d . . . . .
H13A H 0.685919 0.301102 0.576946 0.015 Uiso 1 1 calc R U . . .
H13B H 0.641930 0.283848 0.556416 0.015 Uiso 1 1 calc R U . . .
C14 C 0.61047(4) 0.32032(9) 0.67179(7) 0.0147(3) Uani 1 1 d . . . . .
C15 C 0.59804(4) 0.23960(10) 0.64589(7) 0.0186(3) Uani 1 1 d . . . . .
H15 H 0.609192 0.215705 0.609663 0.022 Uiso 1 1 calc R U . . .
C16 C 0.56949(5) 0.19393(11) 0.67269(8) 0.0245(3) Uani 1 1 d . . . . .
H16 H 0.561012 0.139424 0.654359 0.029 Uiso 1 1 calc R U . . .
C17 C 0.55333(5) 0.22763(12) 0.72610(8) 0.0282(4) Uani 1 1 d . . . . .
H17 H 0.533891 0.196169 0.744430 0.034 Uiso 1 1 calc R U . . .
C18 C 0.56559(5) 0.30717(12) 0.75262(8) 0.0283(4) Uani 1 1 d . . . . .
H18 H 0.554596 0.330216 0.789290 0.034 Uiso 1 1 calc R U . . .
C19 C 0.59398(5) 0.35350(11) 0.72574(7) 0.0209(3) Uani 1 1 d . . . . .
H19 H 0.602241 0.408117 0.744176 0.025 Uiso 1 1 calc R U . . .
C20 C 0.68746(4) 0.35070(9) 0.70415(6) 0.0146(3) Uani 1 1 d . . . . .
C21 C 0.70985(4) 0.41360(10) 0.73780(7) 0.0175(3) Uani 1 1 d . . . . .
H21 H 0.705673 0.474015 0.728479 0.021 Uiso 1 1 calc R U . . .
C22 C 0.73850(5) 0.38829(12) 0.78534(8) 0.0239(3) Uani 1 1 d . . . . .
H22 H 0.753590 0.431587 0.808498 0.029 Uiso 1 1 calc R U . . .
C23 C 0.74494(5) 0.30063(12) 0.79874(8) 0.0270(4) Uani 1 1 d . . . . .
H23 H 0.764539 0.283638 0.830894 0.032 Uiso 1 1 calc R U . . .
C24 C 0.72287(5) 0.23755(12) 0.76537(8) 0.0261(3) Uani 1 1 d . . . . .
H24 H 0.727414 0.177219 0.774518 0.031 Uiso 1 1 calc R U . . .
C25 C 0.69410(5) 0.26201(10) 0.71858(8) 0.0215(3) Uani 1 1 d . . . . .
H25 H 0.678831 0.218357 0.696207 0.026 Uiso 1 1 calc R U . . .
C26 C 0.56519(4) 0.65495(9) 0.64986(6) 0.0129(2) Uani 1 1 d . . . . .
C27 C 0.57691(4) 0.57150(10) 0.68763(7) 0.0180(3) Uani 1 1 d . . . . .
H27A H 0.574141 0.521015 0.658079 0.027 Uiso 1 1 calc R U . . .
H27B H 0.560812 0.563442 0.723226 0.027 Uiso 1 1 calc R U . . .
H27C H 0.603278 0.576537 0.705813 0.027 Uiso 1 1 calc R U . . .
C28 C 0.56978(5) 0.73176(10) 0.69770(7) 0.0192(3) Uani 1 1 d . . . . .
H28A H 0.561480 0.785975 0.675119 0.029 Uiso 1 1 calc R U . . .
H28B H 0.596346 0.737220 0.714640 0.029 Uiso 1 1 calc R U . . .
H28C H 0.554441 0.721327 0.734034 0.029 Uiso 1 1 calc R U . . .
C29 C 0.52345(4) 0.64804(12) 0.62460(8) 0.0226(3) Uani 1 1 d . . . . .
H29A H 0.515743 0.701069 0.599907 0.034 Uiso 1 1 calc R U . . .
H29B H 0.508279 0.641912 0.661641 0.034 Uiso 1 1 calc R U . . .
H29C H 0.519601 0.596709 0.596061 0.034 Uiso 1 1 calc R U . . .
C30 C 0.65394(4) 0.74217(9) 0.46903(7) 0.0145(3) Uani 1 1 d . . . . .
C31 C 0.69511(4) 0.73538(12) 0.49760(9) 0.0285(4) Uani 1 1 d . . . . .
H31A H 0.701737 0.673614 0.505156 0.043 Uiso 1 1 calc R U . . .
H31B H 0.698492 0.767377 0.539089 0.043 Uiso 1 1 calc R U . . .
H31C H 0.711466 0.760801 0.466866 0.043 Uiso 1 1 calc R U . . .
C32 C 0.64592(4) 0.83918(10) 0.45429(8) 0.0208(3) Uani 1 1 d . . . . .
H32A H 0.659142 0.857300 0.416855 0.031 Uiso 1 1 calc R U . . .
H32B H 0.654766 0.874530 0.492531 0.031 Uiso 1 1 calc R U . . .
H32C H 0.618732 0.847784 0.444039 0.031 Uiso 1 1 calc R U . . .
C33 C 0.64825(6) 0.68977(12) 0.40569(8) 0.0307(4) Uani 1 1 d . . . . .
H33A H 0.622061 0.695747 0.386752 0.046 Uiso 1 1 calc R U . . .
H33B H 0.653821 0.627822 0.414857 0.046 Uiso 1 1 calc R U . . .
H33C H 0.665231 0.712059 0.374742 0.046 Uiso 1 1 calc R U . . .
C34 C 0.53838(4) 0.78531(10) 0.46889(8) 0.0194(3) Uani 1 1 d . . . . .
C35 C 0.54774(5) 0.83171(12) 0.40640(8) 0.0267(4) Uani 1 1 d . . . . .
H35A H 0.569014 0.802084 0.388911 0.040 Uiso 1 1 calc R U . . .
H35B H 0.554472 0.892877 0.416358 0.040 Uiso 1 1 calc R U . . .
H35C H 0.525721 0.829861 0.373936 0.040 Uiso 1 1 calc R U . . .
C36 C 0.50254(5) 0.82695(12) 0.49016(10) 0.0317(4) Uani 1 1 d . . . . .
H36A H 0.506638 0.889907 0.497241 0.048 Uiso 1 1 calc R U . . .
H36B H 0.496265 0.799597 0.530859 0.048 Uiso 1 1 calc R U . . .
H36C H 0.481719 0.818078 0.456029 0.048 Uiso 1 1 calc R U . . .
C37 C 0.53200(5) 0.68821(11) 0.45342(8) 0.0258(4) Uani 1 1 d . . . . .
H37A H 0.512039 0.682006 0.417440 0.039 Uiso 1 1 calc R U . . .
H37B H 0.524484 0.658015 0.492194 0.039 Uiso 1 1 calc R U . . .
H37C H 0.555385 0.662294 0.440718 0.039 Uiso 1 1 calc R U . . .
C38 C 0.62464(4) 0.82193(9) 0.60914(7) 0.0125(2) Uani 1 1 d . . . . .
H38A H 0.646715 0.842817 0.587757 0.015 Uiso 1 1 calc R U . . .
H38B H 0.634377 0.790395 0.649355 0.015 Uiso 1 1 calc R U . . .
C39 C 0.62370(4) 0.94065(9) 0.71350(7) 0.0127(2) Uani 1 1 d . . . . .
C40 C 0.65941(4) 0.90874(10) 0.73584(7) 0.0173(3) Uani 1 1 d . . . . .
H40 H 0.673108 0.874721 0.707469 0.021 Uiso 1 1 calc R U . . .
C41 C 0.67515(4) 0.92618(10) 0.79906(7) 0.0189(3) Uani 1 1 d . . . . .
H41 H 0.699532 0.904435 0.813443 0.023 Uiso 1 1 calc R U . . .
C42 C 0.65545(5) 0.97501(11) 0.84104(7) 0.0215(3) Uani 1 1 d . . . . .
H42 H 0.666109 0.986253 0.884380 0.026 Uiso 1 1 calc R U . . .
C43 C 0.62013(5) 1.00745(12) 0.81968(8) 0.0264(4) Uani 1 1 d . . . . .
H43 H 0.606596 1.041471 0.848290 0.032 Uiso 1 1 calc R U . . .
C44 C 0.60445(4) 0.99036(10) 0.75654(7) 0.0201(3) Uani 1 1 d . . . . .
H44 H 0.580175 1.012922 0.742377 0.024 Uiso 1 1 calc R U . . .
C45 C 0.61773(4) 1.00302(9) 0.58218(7) 0.0151(3) Uani 1 1 d . . . . .
C46 C 0.65404(4) 1.03759(10) 0.59419(8) 0.0189(3) Uani 1 1 d . . . . .
H46 H 0.669839 1.018813 0.631454 0.023 Uiso 1 1 calc R U . . .
C47 C 0.66728(5) 1.09925(10) 0.55213(8) 0.0233(3) Uani 1 1 d . . . . .
H47 H 0.692012 1.122404 0.560806 0.028 Uiso 1 1 calc R U . . .
C48 C 0.64445(5) 1.12702(10) 0.49754(8) 0.0261(4) Uani 1 1 d . . . . .
H48 H 0.653629 1.168575 0.468509 0.031 Uiso 1 1 calc R U . . .
C49 C 0.60833(6) 1.09404(11) 0.48552(8) 0.0276(4) Uani 1 1 d . . . . .
H49 H 0.592600 1.113246 0.448305 0.033 Uiso 1 1 calc R U . . .
C50 C 0.59487(5) 1.03256(10) 0.52791(7) 0.0214(3) Uani 1 1 d . . . . .
H50 H 0.569886 1.010727 0.519635 0.026 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
C1A C2A 1.528(12) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A C3A 1.527(13) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.527(15) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A C5A 1.526(15) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
O1B C2B 1.417(15) . ?
O1B C5B 1.419(15) . ?
C2B C3B 1.507(19) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.528(10) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B C5B 1.51(2) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
Lu1 N5 2.2577(11) . ?
Lu1 N1 2.2945(11) . ?
Lu1 N4 2.3098(11) . ?
Lu1 N2 2.3393(11) . ?
Lu1 Cl1 2.5467(6) . ?
Lu1 S2 3.0198(5) . ?
Lu1 S1 3.0246(4) . ?
Lu1 P1 3.1900(5) . ?
C1 N1 1.4973(17) . ?
C1 C4 1.529(2) . ?
C1 C3 1.534(2) . ?
C1 C2 1.5358(19) . ?
S1 N3 1.5128(12) . ?
S1 N1 1.6037(12) . ?
S1 N2 1.6096(12) . ?
S1 C13 1.8126(13) . ?
P1 C20 1.8353(15) . ?
P1 C14 1.8395(15) . ?
P1 C13 1.8478(13) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
S2 N6 1.5190(12) . ?
S2 N4 1.6072(12) . ?
S2 N5 1.6075(12) . ?
S2 C38 1.8120(14) . ?
P2 C39 1.8366(14) . ?
P2 C45 1.8394(15) . ?
P2 C38 1.8551(14) . ?
N2 C5 1.5079(17) . ?
N3 C9 1.4845(17) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N4 C26 1.4946(17) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N5 C30 1.4999(17) . ?
C5 C6 1.5273(19) . ?
C5 C8 1.536(2) . ?
C5 C7 1.5360(19) . ?
N6 C34 1.4865(19) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 C10 1.530(2) . ?
C9 C11 1.533(2) . ?
C9 C12 1.533(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.396(2) . ?
C14 C19 1.399(2) . ?
C15 C16 1.390(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.389(2) . ?
C20 C25 1.400(2) . ?
C21 C22 1.398(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.528(2) . ?
C26 C28 1.528(2) . ?
C26 C29 1.531(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C33 1.525(2) . ?
C30 C31 1.530(2) . ?
C30 C32 1.532(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C37 1.527(2) . ?
C34 C36 1.527(2) . ?
C34 C35 1.531(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C44 1.395(2) . ?
C39 C40 1.398(2) . ?
C40 C41 1.391(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.382(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.383(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(2) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.391(2) . ?
C45 C46 1.396(2) . ?
C46 C47 1.390(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.382(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.396(2) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?

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
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C3A C2A C1A 111.4(13) . . ?
C3A C2A H2AA 109.3 . . ?
C1A C2A H2AA 109.3 . . ?
C3A C2A H2AB 109.3 . . ?
C1A C2A H2AB 109.3 . . ?
H2AA C2A H2AB 108.0 . . ?
C4A C3A C2A 112.9(11) . . ?
C4A C3A H3AA 109.0 . . ?
C2A C3A H3AA 109.0 . . ?
C4A C3A H3AB 109.0 . . ?
C2A C3A H3AB 109.0 . . ?
H3AA C3A H3AB 107.8 . . ?
C5A C4A C3A 110.2(18) . . ?
C5A C4A H4AA 109.6 . . ?
C3A C4A H4AA 109.6 . . ?
C5A C4A H4AB 109.6 . . ?
C3A C4A H4AB 109.6 . . ?
H4AA C4A H4AB 108.1 . . ?
C4A C5A H5AA 109.5 . . ?
C4A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C4A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C2B O1B C5B 109.9(13) . . ?
O1B C2B C3B 106.8(11) . . ?
O1B C2B H2BA 110.4 . . ?
C3B C2B H2BA 110.4 . . ?
O1B C2B H2BB 110.4 . . ?
C3B C2B H2BB 110.4 . . ?
H2BA C2B H2BB 108.6 . . ?
C2B C3B C4B 102.1(12) . . ?
C2B C3B H3BA 111.4 . . ?
C4B C3B H3BA 111.4 . . ?
C2B C3B H3BB 111.4 . . ?
C4B C3B H3BB 111.4 . . ?
H3BA C3B H3BB 109.2 . . ?
C5B C4B C3B 101.9(12) . . ?
C5B C4B H4BA 111.4 . . ?
C3B C4B H4BA 111.4 . . ?
C5B C4B H4BB 111.4 . . ?
C3B C4B H4BB 111.4 . . ?
H4BA C4B H4BB 109.3 . . ?
O1B C5B C4B 107.1(11) . . ?
O1B C5B H5BA 110.3 . . ?
C4B C5B H5BA 110.3 . . ?
O1B C5B H5BB 110.3 . . ?
C4B C5B H5BB 110.3 . . ?
H5BA C5B H5BB 108.5 . . ?
N5 Lu1 N1 105.19(4) . . ?
N5 Lu1 N4 62.15(4) . . ?
N1 Lu1 N4 110.01(4) . . ?
N5 Lu1 N2 110.73(4) . . ?
N1 Lu1 N2 61.78(4) . . ?
N4 Lu1 N2 168.45(4) . . ?
N5 Lu1 Cl1 99.85(3) . . ?
N1 Lu1 Cl1 153.28(3) . . ?
N4 Lu1 Cl1 89.77(3) . . ?
N2 Lu1 Cl1 100.71(3) . . ?
N5 Lu1 S2 31.45(3) . . ?
N1 Lu1 S2 116.48(3) . . ?
N4 Lu1 S2 31.68(3) . . ?
N2 Lu1 S2 142.17(3) . . ?
Cl1 Lu1 S2 89.846(15) . . ?
N5 Lu1 S1 118.05(3) . . ?
N1 Lu1 S1 31.45(3) . . ?
N4 Lu1 S1 141.30(3) . . ?
N2 Lu1 S1 31.78(3) . . ?
Cl1 Lu1 S1 125.561(11) . . ?
S2 Lu1 S1 142.030(12) . . ?
N5 Lu1 P1 172.37(3) . . ?
N1 Lu1 P1 67.63(3) . . ?
N4 Lu1 P1 116.99(3) . . ?
N2 Lu1 P1 68.73(3) . . ?
Cl1 Lu1 P1 87.665(14) . . ?
S2 Lu1 P1 148.622(12) . . ?
S1 Lu1 P1 57.262(13) . . ?
N1 C1 C4 105.58(11) . . ?
N1 C1 C3 116.19(11) . . ?
C4 C1 C3 107.55(11) . . ?
N1 C1 C2 109.00(11) . . ?
C4 C1 C2 108.69(12) . . ?
C3 C1 C2 109.54(11) . . ?
N3 S1 N1 124.71(7) . . ?
N3 S1 N2 124.71(6) . . ?
N1 S1 N2 95.54(6) . . ?
N3 S1 C13 98.95(6) . . ?
N1 S1 C13 104.25(6) . . ?
N2 S1 C13 106.37(6) . . ?
N3 S1 Lu1 160.99(5) . . ?
N1 S1 Lu1 48.28(4) . . ?
N2 S1 Lu1 49.94(4) . . ?
C13 S1 Lu1 100.01(4) . . ?
C20 P1 C14 99.15(6) . . ?
C20 P1 C13 102.21(6) . . ?
C14 P1 C13 104.15(7) . . ?
C20 P1 Lu1 126.15(5) . . ?
C14 P1 Lu1 126.35(5) . . ?
C13 P1 Lu1 93.65(4) . . ?
C1 N1 S1 124.74(9) . . ?
C1 N1 Lu1 133.80(9) . . ?
S1 N1 Lu1 100.27(5) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N6 S2 N4 123.55(6) . . ?
N6 S2 N5 122.98(6) . . ?
N4 S2 N5 94.36(6) . . ?
N6 S2 C38 100.23(7) . . ?
N4 S2 C38 109.38(6) . . ?
N5 S2 C38 105.21(6) . . ?
N6 S2 Lu1 154.30(5) . . ?
N4 S2 Lu1 49.01(4) . . ?
N5 S2 Lu1 47.12(4) . . ?
C38 S2 Lu1 105.35(5) . . ?
C39 P2 C45 101.73(6) . . ?
C39 P2 C38 99.16(6) . . ?
C45 P2 C38 99.67(6) . . ?
C5 N2 S1 121.88(9) . . ?
C5 N2 Lu1 138.33(8) . . ?
S1 N2 Lu1 98.28(5) . . ?
C9 N3 S1 134.05(10) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C26 N4 S2 125.04(9) . . ?
C26 N4 Lu1 131.08(8) . . ?
S2 N4 Lu1 99.31(5) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C30 N5 S2 125.14(9) . . ?
C30 N5 Lu1 130.50(8) . . ?
S2 N5 Lu1 101.43(5) . . ?
N2 C5 C6 106.91(11) . . ?
N2 C5 C8 114.96(11) . . ?
C6 C5 C8 107.44(11) . . ?
N2 C5 C7 110.32(11) . . ?
C6 C5 C7 108.20(12) . . ?
C8 C5 C7 108.77(11) . . ?
C34 N6 S2 130.47(10) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C9 C10 115.03(11) . . ?
N3 C9 C11 107.04(12) . . ?
C10 C9 C11 110.49(12) . . ?
N3 C9 C12 107.87(11) . . ?
C10 C9 C12 109.10(12) . . ?
C11 C9 C12 106.98(12) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S1 C13 P1 109.07(7) . . ?
S1 C13 H13A 109.9 . . ?
P1 C13 H13A 109.9 . . ?
S1 C13 H13B 109.9 . . ?
P1 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C15 C14 C19 118.63(14) . . ?
C15 C14 P1 125.51(11) . . ?
C19 C14 P1 115.77(12) . . ?
C16 C15 C14 120.54(14) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C15 120.24(16) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 119.85(15) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 120.19(15) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 120.54(16) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
C21 C20 C25 119.00(14) . . ?
C21 C20 P1 119.19(11) . . ?
C25 C20 P1 121.79(12) . . ?
C20 C21 C22 120.20(15) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 120.23(16) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 119.98(15) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 120.25(16) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C20 120.34(16) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
N4 C26 C27 104.68(11) . . ?
N4 C26 C28 115.24(11) . . ?
C27 C26 C28 107.73(12) . . ?
N4 C26 C29 111.91(11) . . ?
C27 C26 C29 108.89(12) . . ?
C28 C26 C29 108.13(12) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 C33 105.98(12) . . ?
N5 C30 C31 107.05(11) . . ?
C33 C30 C31 109.62(14) . . ?
N5 C30 C32 117.59(12) . . ?
C33 C30 C32 109.30(13) . . ?
C31 C30 C32 107.15(12) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 C34 C37 114.82(12) . . ?
N6 C34 C36 106.27(13) . . ?
C37 C34 C36 110.55(14) . . ?
N6 C34 C35 109.01(12) . . ?
C37 C34 C35 108.28(14) . . ?
C36 C34 C35 107.68(13) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
S2 C38 P2 116.57(7) . . ?
S2 C38 H38A 108.2 . . ?
P2 C38 H38A 108.2 . . ?
S2 C38 H38B 108.2 . . ?
P2 C38 H38B 108.2 . . ?
H38A C38 H38B 107.3 . . ?
C44 C39 C40 117.94(13) . . ?
C44 C39 P2 115.65(11) . . ?
C40 C39 P2 126.33(11) . . ?
C41 C40 C39 120.83(14) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C42 C41 C40 120.25(14) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 119.72(14) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C44 120.09(15) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C39 121.17(14) . . ?
C43 C44 H44 119.4 . . ?
C39 C44 H44 119.4 . . ?
C50 C45 C46 118.69(14) . . ?
C50 C45 P2 117.19(12) . . ?
C46 C45 P2 124.12(11) . . ?
C47 C46 C45 120.62(15) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C48 C47 C46 120.15(16) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C49 C48 C47 119.78(15) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C48 C49 C50 120.20(16) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C45 C50 C49 120.55(16) . . ?
C45 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1A C2A C3A C4A -174(3) . . . . ?
C2A C3A C4A C5A -176(3) . . . . ?
C5B O1B C2B C3B 13(3) . . . . ?
O1B C2B C3B C4B -30(2) . . . . ?
C2B C3B C4B C5B 34(2) . . . . ?
C2B O1B C5B C4B 10(3) . . . . ?
C3B C4B C5B O1B -28(3) . . . . ?
C4 C1 N1 S1 143.66(10) . . . . ?
C3 C1 N1 S1 24.58(16) . . . . ?
C2 C1 N1 S1 -99.73(13) . . . . ?
C4 C1 N1 Lu1 -21.28(16) . . . . ?
C3 C1 N1 Lu1 -140.36(11) . . . . ?
C2 C1 N1 Lu1 95.33(13) . . . . ?
N3 S1 N1 C1 33.57(14) . . . . ?
N2 S1 N1 C1 173.31(11) . . . . ?
C13 S1 N1 C1 -78.21(11) . . . . ?
Lu1 S1 N1 C1 -169.01(13) . . . . ?
N3 S1 N1 Lu1 -157.42(6) . . . . ?
N2 S1 N1 Lu1 -17.67(6) . . . . ?
C13 S1 N1 Lu1 90.80(6) . . . . ?
N3 S1 N2 C5 -34.66(13) . . . . ?
N1 S1 N2 C5 -174.40(10) . . . . ?
C13 S1 N2 C5 78.97(11) . . . . ?
Lu1 S1 N2 C5 168.38(12) . . . . ?
N3 S1 N2 Lu1 156.96(6) . . . . ?
N1 S1 N2 Lu1 17.22(6) . . . . ?
C13 S1 N2 Lu1 -89.41(6) . . . . ?
N1 S1 N3 C9 59.86(16) . . . . ?
N2 S1 N3 C9 -68.65(16) . . . . ?
C13 S1 N3 C9 174.21(14) . . . . ?
Lu1 S1 N3 C9 -1.8(3) . . . . ?
N6 S2 N4 C26 -52.95(13) . . . . ?
N5 S2 N4 C26 172.17(11) . . . . ?
C38 S2 N4 C26 64.37(12) . . . . ?
Lu1 S2 N4 C26 158.16(13) . . . . ?
N6 S2 N4 Lu1 148.88(6) . . . . ?
N5 S2 N4 Lu1 14.01(6) . . . . ?
C38 S2 N4 Lu1 -93.79(6) . . . . ?
N6 S2 N5 C30 48.04(14) . . . . ?
N4 S2 N5 C30 -176.71(11) . . . . ?
C38 S2 N5 C30 -65.27(12) . . . . ?
Lu1 S2 N5 C30 -162.27(14) . . . . ?
N6 S2 N5 Lu1 -149.68(6) . . . . ?
N4 S2 N5 Lu1 -14.44(6) . . . . ?
C38 S2 N5 Lu1 97.00(6) . . . . ?
S1 N2 C5 C6 -153.60(10) . . . . ?
Lu1 N2 C5 C6 8.95(17) . . . . ?
S1 N2 C5 C8 -34.46(15) . . . . ?
Lu1 N2 C5 C8 128.09(12) . . . . ?
S1 N2 C5 C7 88.96(13) . . . . ?
Lu1 N2 C5 C7 -108.49(13) . . . . ?
N4 S2 N6 C34 -61.51(15) . . . . ?
N5 S2 N6 C34 61.10(15) . . . . ?
C38 S2 N6 C34 176.87(13) . . . . ?
Lu1 S2 N6 C34 2.6(2) . . . . ?
S1 N3 C9 C10 5.4(2) . . . . ?
S1 N3 C9 C11 128.57(13) . . . . ?
S1 N3 C9 C12 -116.62(14) . . . . ?
N3 S1 C13 P1 -179.27(7) . . . . ?
N1 S1 C13 P1 -49.87(8) . . . . ?
N2 S1 C13 P1 50.41(9) . . . . ?
Lu1 S1 C13 P1 -0.59(7) . . . . ?
C20 P1 C13 S1 -127.66(8) . . . . ?
C14 P1 C13 S1 129.49(7) . . . . ?
Lu1 P1 C13 S1 0.55(7) . . . . ?
C20 P1 C14 C15 -96.72(13) . . . . ?
C13 P1 C14 C15 8.45(14) . . . . ?
Lu1 P1 C14 C15 113.92(12) . . . . ?
C20 P1 C14 C19 79.86(12) . . . . ?
C13 P1 C14 C19 -174.98(11) . . . . ?
Lu1 P1 C14 C19 -69.50(12) . . . . ?
C19 C14 C15 C16 0.9(2) . . . . ?
P1 C14 C15 C16 177.40(12) . . . . ?
C14 C15 C16 C17 -0.8(2) . . . . ?
C15 C16 C17 C18 0.2(3) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C17 C18 C19 C14 -0.1(3) . . . . ?
C15 C14 C19 C18 -0.5(2) . . . . ?
P1 C14 C19 C18 -177.30(13) . . . . ?
C14 P1 C20 C21 -130.04(12) . . . . ?
C13 P1 C20 C21 123.22(12) . . . . ?
Lu1 P1 C20 C21 19.41(14) . . . . ?
C14 P1 C20 C25 48.09(13) . . . . ?
C13 P1 C20 C25 -58.65(13) . . . . ?
Lu1 P1 C20 C25 -162.46(10) . . . . ?
C25 C20 C21 C22 -0.1(2) . . . . ?
P1 C20 C21 C22 178.12(11) . . . . ?
C20 C21 C22 C23 0.6(2) . . . . ?
C21 C22 C23 C24 -0.4(2) . . . . ?
C22 C23 C24 C25 -0.3(3) . . . . ?
C23 C24 C25 C20 0.8(2) . . . . ?
C21 C20 C25 C24 -0.6(2) . . . . ?
P1 C20 C25 C24 -178.74(12) . . . . ?
S2 N4 C26 C27 -159.58(10) . . . . ?
Lu1 N4 C26 C27 -8.72(16) . . . . ?
S2 N4 C26 C28 -41.45(16) . . . . ?
Lu1 N4 C26 C28 109.41(13) . . . . ?
S2 N4 C26 C29 82.63(14) . . . . ?
Lu1 N4 C26 C29 -126.51(12) . . . . ?
S2 N5 C30 C33 -125.60(13) . . . . ?
Lu1 N5 C30 C33 77.51(15) . . . . ?
S2 N5 C30 C31 117.45(13) . . . . ?
Lu1 N5 C30 C31 -39.44(16) . . . . ?
S2 N5 C30 C32 -3.08(18) . . . . ?
Lu1 N5 C30 C32 -159.98(10) . . . . ?
S2 N6 C34 C37 12.5(2) . . . . ?
S2 N6 C34 C36 134.99(13) . . . . ?
S2 N6 C34 C35 -109.20(15) . . . . ?
N6 S2 C38 P2 25.00(9) . . . . ?
N4 S2 C38 P2 -106.21(8) . . . . ?
N5 S2 C38 P2 153.48(7) . . . . ?
Lu1 S2 C38 P2 -157.56(6) . . . . ?
C39 P2 C38 S2 151.51(8) . . . . ?
C45 P2 C38 S2 -104.82(9) . . . . ?
C45 P2 C39 C44 98.84(12) . . . . ?
C38 P2 C39 C44 -159.20(11) . . . . ?
C45 P2 C39 C40 -84.38(13) . . . . ?
C38 P2 C39 C40 17.57(14) . . . . ?
C44 C39 C40 C41 0.0(2) . . . . ?
P2 C39 C40 C41 -176.69(12) . . . . ?
C39 C40 C41 C42 0.5(2) . . . . ?
C40 C41 C42 C43 -0.8(2) . . . . ?
C41 C42 C43 C44 0.5(3) . . . . ?
C42 C43 C44 C39 0.0(3) . . . . ?
C40 C39 C44 C43 -0.2(2) . . . . ?
P2 C39 C44 C43 176.82(13) . . . . ?
C39 P2 C45 C50 -152.40(12) . . . . ?
C38 P2 C45 C50 106.05(12) . . . . ?
C39 P2 C45 C46 28.26(14) . . . . ?
C38 P2 C45 C46 -73.29(13) . . . . ?
C50 C45 C46 C47 -1.1(2) . . . . ?
P2 C45 C46 C47 178.27(12) . . . . ?
C45 C46 C47 C48 -0.1(2) . . . . ?
C46 C47 C48 C49 0.8(2) . . . . ?
C47 C48 C49 C50 -0.4(2) . . . . ?
C46 C45 C50 C49 1.5(2) . . . . ?
P2 C45 C50 C49 -177.89(12) . . . . ?
C48 C49 C50 C45 -0.8(2) . . . . ?

_refine_diff_density_max         0.541
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 2104541'
loop_
_audit_author_name
_audit_author_address
'Regine Herbst-Irmer'
;University of Goettingen
Germany
;
_audit_update_record             
;
2021-08-20 deposited with the CCDC.	2021-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C50 H78 Cl Dy N6 P2 S2, 0.252(C4 H8 O), 0.248(C5 H12)'
_chemical_formula_sum            'C52.25 H82.99 Cl Dy N6 O0.25 P2 S2'
_chemical_formula_weight         1123.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0056 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0667 0.0580 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0998 0.0984 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.3302 2.9404 '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                   35.454(4)
_cell_length_b                   15.335(2)
_cell_length_c                   20.523(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.29(2)
_cell_angle_gamma                90
_cell_volume                     11111(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9807
_cell_measurement_theta_min      2.2455
_cell_measurement_theta_max      23.6095

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_F_000             4684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.124
_exptl_absorpt_coefficient_mu    0.839
_shelx_estimated_absorpt_T_min   0.862
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4028
_exptl_absorpt_correction_T_max  0.4281
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.56086
_diffrn_radiation_type           AgK\a
_diffrn_source                   'INCOATEC Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            290042
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.363
_diffrn_reflns_theta_max         24.472
_diffrn_reflns_theta_full        19.665
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             18647
_reflns_number_gt                15256
_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       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_reduction        'SAINT V8.38A'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_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)+(0.0174P)²+15.2212P] 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         18647
_refine_ls_number_parameters     658
_refine_ls_number_restraints     208
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0250
_refine_ls_wR_factor_ref         0.0526
_refine_ls_wR_factor_gt          0.0478
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.007
_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
C1A C 0.5161(5) 0.9339(13) 0.8730(11) 0.022(2) Uani 0.248(2) 1 d D U P A -1
H1AA H 0.538115 0.896529 0.868636 0.033 Uiso 0.248(2) 1 calc R U P A -1
H1AB H 0.493936 0.897526 0.879051 0.033 Uiso 0.248(2) 1 calc R U P A -1
H1AC H 0.521188 0.972328 0.910938 0.033 Uiso 0.248(2) 1 calc R U P A -1
C2A C 0.5082(15) 0.9891(15) 0.8111(12) 0.021(2) Uani 0.248(2) 1 d D U P A -1
H2AA H 0.487667 1.031173 0.817337 0.025 Uiso 0.248(2) 1 calc R U P A -1
H2AB H 0.531213 1.022649 0.803241 0.025 Uiso 0.248(2) 1 calc R U P A -1
C3A C 0.4967(9) 0.9320(4) 0.7518(13) 0.018(3) Uani 0.248(2) 1 d D U P A -1
H3AA H 0.472290 0.903250 0.757842 0.022 Uiso 0.248(2) 1 calc R U P A -1
H3AB H 0.515997 0.885907 0.748568 0.022 Uiso 0.248(2) 1 calc R U P A -1
C4A C 0.493(2) 0.984(2) 0.6883(14) 0.033(3) Uani 0.248(2) 1 d D U P A -1
H4AA H 0.517198 1.012596 0.681405 0.040 Uiso 0.248(2) 1 calc R U P A -1
H4AB H 0.473489 1.030717 0.691041 0.040 Uiso 0.248(2) 1 calc R U P A -1
C5A C 0.4809(8) 0.9234(19) 0.6311(14) 0.058(8) Uani 0.248(2) 1 d D U P A -1
H5AA H 0.473601 0.958035 0.591767 0.087 Uiso 0.248(2) 1 calc R U P A -1
H5AB H 0.459300 0.887908 0.641734 0.087 Uiso 0.248(2) 1 calc R U P A -1
H5AC H 0.502117 0.885215 0.623025 0.087 Uiso 0.248(2) 1 calc R U P A -1
O1B O 0.5017(5) 1.0337(4) 0.7636(4) 0.038(2) Uani 0.252(2) 1 d D U P A -2
C2B C 0.5090(11) 0.9737(14) 0.8161(8) 0.021(2) Uani 0.252(2) 1 d D U P A -2
H2BA H 0.487868 0.974106 0.844481 0.025 Uiso 0.252(2) 1 calc R U P A -2
H2BB H 0.532628 0.989648 0.842974 0.025 Uiso 0.252(2) 1 calc R U P A -2
C3B C 0.5128(13) 0.8854(10) 0.7861(13) 0.024(3) Uani 0.252(2) 1 d D U P A -2
H3BA H 0.503952 0.838859 0.814452 0.028 Uiso 0.252(2) 1 calc R U P A -2
H3BB H 0.539285 0.873441 0.777334 0.028 Uiso 0.252(2) 1 calc R U P A -2
C4B C 0.4870(14) 0.8938(12) 0.7226(14) 0.031(4) Uani 0.252(2) 1 d D U P A -2
H4BA H 0.494302 0.852519 0.688897 0.038 Uiso 0.252(2) 1 calc R U P A -2
H4BB H 0.460069 0.884207 0.729992 0.038 Uiso 0.252(2) 1 calc R U P A -2
C5B C 0.4941(11) 0.9867(15) 0.7039(7) 0.033(3) Uani 0.252(2) 1 d D U P A -2
H5BA H 0.515988 0.990122 0.677407 0.040 Uiso 0.252(2) 1 calc R U P A -2
H5BB H 0.471581 1.011128 0.678080 0.040 Uiso 0.252(2) 1 calc R U P A -2
Dy1 Dy 0.64133(2) 0.57404(2) 0.57584(2) 0.01009(2) Uani 1 1 d . . . . .
Cl1 Cl 0.67916(2) 0.64002(3) 0.67871(2) 0.01571(7) Uani 1 1 d . . . . .
C1 C 0.58492(4) 0.42682(10) 0.47735(7) 0.0140(3) Uani 1 1 d . . . . .
S1 S 0.66178(2) 0.40710(2) 0.50344(2) 0.01082(7) Uani 1 1 d . . . . .
P1 P 0.64899(2) 0.38506(3) 0.64381(2) 0.01274(8) Uani 1 1 d . . . . .
N1 N 0.62293(4) 0.45953(8) 0.50394(6) 0.0116(2) Uani 1 1 d . . . . .
C2 C 0.57453(5) 0.46799(11) 0.41001(8) 0.0189(3) Uani 1 1 d . . . . .
H2A H 0.589229 0.440098 0.377616 0.028 Uiso 1 1 calc R U . . .
H2B H 0.580289 0.530487 0.412003 0.028 Uiso 1 1 calc R U . . .
H2C H 0.547436 0.459690 0.397372 0.028 Uiso 1 1 calc R U . . .
S2 S 0.59850(2) 0.74744(2) 0.55469(2) 0.01115(7) Uani 1 1 d . . . . .
P2 P 0.59785(2) 0.92063(3) 0.63347(2) 0.01305(8) Uani 1 1 d . . . . .
N2 N 0.68823(4) 0.48583(8) 0.53194(6) 0.0115(2) Uani 1 1 d . . . . .
N3 N 0.67138(4) 0.34605(9) 0.44973(6) 0.0147(3) Uani 1 1 d . . . . .
C3 C 0.58044(5) 0.32779(10) 0.47249(8) 0.0186(3) Uani 1 1 d . . . . .
H3A H 0.555706 0.313686 0.449607 0.028 Uiso 1 1 calc R U . . .
H3B H 0.582201 0.302632 0.516558 0.028 Uiso 1 1 calc R U . . .
H3C H 0.600548 0.303585 0.448179 0.028 Uiso 1 1 calc R U . . .
N4 N 0.58951(4) 0.66225(8) 0.59557(6) 0.0119(2) Uani 1 1 d . . . . .
C4 C 0.55733(5) 0.46048(11) 0.52422(8) 0.0186(3) Uani 1 1 d . . . . .
H4A H 0.560061 0.523825 0.528839 0.028 Uiso 1 1 calc R U . . .
H4B H 0.562840 0.432768 0.567075 0.028 Uiso 1 1 calc R U . . .
H4C H 0.531353 0.446475 0.506906 0.028 Uiso 1 1 calc R U . . .
N5 N 0.62956(4) 0.70016(8) 0.51539(6) 0.0122(2) Uani 1 1 d . . . . .
C5 C 0.73065(4) 0.48066(10) 0.53752(8) 0.0137(3) Uani 1 1 d . . . . .
N6 N 0.56813(4) 0.80658(9) 0.52224(7) 0.0152(3) Uani 1 1 d . . . . .
C6 C 0.74480(5) 0.54226(11) 0.59276(8) 0.0180(3) Uani 1 1 d . . . . .
H6A H 0.772538 0.544437 0.596163 0.027 Uiso 1 1 calc R U . . .
H6B H 0.736382 0.521135 0.634100 0.027 Uiso 1 1 calc R U . . .
H6C H 0.734578 0.600795 0.583534 0.027 Uiso 1 1 calc R U . . .
C9 C 0.67412(5) 0.35814(11) 0.37852(7) 0.0160(3) Uani 1 1 d . . . . .
C8 C 0.74692(5) 0.38989(11) 0.55441(8) 0.0185(3) Uani 1 1 d . . . . .
H8A H 0.737074 0.348060 0.520969 0.028 Uiso 1 1 calc R U . . .
H8B H 0.739474 0.371739 0.597183 0.028 Uiso 1 1 calc R U . . .
H8C H 0.774616 0.391896 0.555882 0.028 Uiso 1 1 calc R U . . .
C7 C 0.74605(5) 0.51283(12) 0.47466(8) 0.0196(3) Uani 1 1 d . . . . .
H7A H 0.739821 0.470514 0.439534 0.029 Uiso 1 1 calc R U . . .
H7B H 0.773617 0.519341 0.481929 0.029 Uiso 1 1 calc R U . . .
H7C H 0.734594 0.569282 0.462220 0.029 Uiso 1 1 calc R U . . .
C11 C 0.71247(5) 0.32157(12) 0.36389(8) 0.0220(4) Uani 1 1 d . . . . .
H11A H 0.714695 0.324297 0.316695 0.033 Uiso 1 1 calc R U . . .
H11B H 0.714582 0.260808 0.378563 0.033 Uiso 1 1 calc R U . . .
H11C H 0.732748 0.356129 0.387027 0.033 Uiso 1 1 calc R U . . .
C10 C 0.66970(5) 0.45194(11) 0.35436(8) 0.0186(3) Uani 1 1 d . . . . .
H10A H 0.669048 0.452980 0.306522 0.028 Uiso 1 1 calc R U . . .
H10B H 0.691151 0.486810 0.373256 0.028 Uiso 1 1 calc R U . . .
H10C H 0.646060 0.476317 0.367767 0.028 Uiso 1 1 calc R U . . .
C12 C 0.64371(5) 0.30143(11) 0.34174(8) 0.0205(3) Uani 1 1 d . . . . .
H12A H 0.647692 0.300343 0.295125 0.031 Uiso 1 1 calc R U . . .
H12B H 0.618629 0.325650 0.347273 0.031 Uiso 1 1 calc R U . . .
H12C H 0.645336 0.241964 0.359258 0.031 Uiso 1 1 calc R U . . .
C13 C 0.66077(5) 0.32879(10) 0.56904(7) 0.0132(3) Uani 1 1 d . . . . .
H13A H 0.685791 0.300137 0.577007 0.016 Uiso 1 1 calc R U . . .
H13B H 0.641597 0.283313 0.556763 0.016 Uiso 1 1 calc R U . . .
C14 C 0.61019(5) 0.32032(11) 0.67170(8) 0.0158(3) Uani 1 1 d . . . . .
C15 C 0.59805(5) 0.23965(12) 0.64695(8) 0.0214(4) Uani 1 1 d . . . . .
H15 H 0.609465 0.215280 0.611008 0.026 Uiso 1 1 calc R U . . .
C16 C 0.56950(5) 0.19437(13) 0.67409(9) 0.0277(4) Uani 1 1 d . . . . .
H16 H 0.561332 0.139524 0.656485 0.033 Uiso 1 1 calc R U . . .
C17 C 0.55297(6) 0.22870(15) 0.72646(10) 0.0320(5) Uani 1 1 d . . . . .
H17 H 0.533507 0.197375 0.745143 0.038 Uiso 1 1 calc R U . . .
C18 C 0.56458(6) 0.30835(14) 0.75183(10) 0.0318(5) Uani 1 1 d . . . . .
H18 H 0.553007 0.332100 0.787830 0.038 Uiso 1 1 calc R U . . .
C19 C 0.59318(5) 0.35412(12) 0.72491(8) 0.0233(4) Uani 1 1 d . . . . .
H19 H 0.601221 0.408858 0.742870 0.028 Uiso 1 1 calc R U . . .
C20 C 0.68727(5) 0.35054(11) 0.70428(7) 0.0159(3) Uani 1 1 d . . . . .
C21 C 0.70919(5) 0.41376(11) 0.73819(8) 0.0190(3) Uani 1 1 d . . . . .
H21 H 0.704668 0.473725 0.728840 0.023 Uiso 1 1 calc R U . . .
C22 C 0.73782(5) 0.38954(14) 0.78591(9) 0.0257(4) Uani 1 1 d . . . . .
H22 H 0.752574 0.432988 0.809347 0.031 Uiso 1 1 calc R U . . .
C23 C 0.74471(5) 0.30254(14) 0.79909(9) 0.0283(4) Uani 1 1 d . . . . .
H23 H 0.764322 0.286046 0.831407 0.034 Uiso 1 1 calc R U . . .
C24 C 0.72317(6) 0.23952(13) 0.76544(9) 0.0275(4) Uani 1 1 d . . . . .
H24 H 0.728078 0.179634 0.774552 0.033 Uiso 1 1 calc R U . . .
C25 C 0.69444(5) 0.26283(12) 0.71845(9) 0.0224(4) Uani 1 1 d . . . . .
H25 H 0.679562 0.218955 0.695764 0.027 Uiso 1 1 calc R U . . .
C26 C 0.56495(4) 0.65888(10) 0.65056(8) 0.0146(3) Uani 1 1 d . . . . .
C27 C 0.57695(5) 0.57547(11) 0.68764(8) 0.0193(3) Uani 1 1 d . . . . .
H27A H 0.574158 0.525610 0.657713 0.029 Uiso 1 1 calc R U . . .
H27B H 0.560923 0.566816 0.723532 0.029 Uiso 1 1 calc R U . . .
H27C H 0.603476 0.580500 0.705453 0.029 Uiso 1 1 calc R U . . .
C28 C 0.56976(5) 0.73472(11) 0.69856(8) 0.0210(3) Uani 1 1 d . . . . .
H28A H 0.561517 0.788862 0.676209 0.032 Uiso 1 1 calc R U . . .
H28B H 0.596474 0.739783 0.715240 0.032 Uiso 1 1 calc R U . . .
H28C H 0.554388 0.724305 0.735100 0.032 Uiso 1 1 calc R U . . .
C29 C 0.52316(5) 0.65165(13) 0.62592(9) 0.0243(4) Uani 1 1 d . . . . .
H29A H 0.515155 0.704806 0.602008 0.036 Uiso 1 1 calc R U . . .
H29B H 0.508068 0.644268 0.663214 0.036 Uiso 1 1 calc R U . . .
H29C H 0.519405 0.601214 0.596717 0.036 Uiso 1 1 calc R U . . .
C30 C 0.65314(5) 0.74298(10) 0.46796(8) 0.0159(3) Uani 1 1 d . . . . .
C31 C 0.69438(5) 0.73257(14) 0.49538(11) 0.0315(5) Uani 1 1 d . . . . .
H31A H 0.700182 0.670514 0.501835 0.047 Uiso 1 1 calc R U . . .
H31B H 0.698471 0.763127 0.537381 0.047 Uiso 1 1 calc R U . . .
H31C H 0.710986 0.757387 0.464550 0.047 Uiso 1 1 calc R U . . .
C32 C 0.64645(5) 0.84007(11) 0.45407(9) 0.0220(4) Uani 1 1 d . . . . .
H32A H 0.659477 0.857228 0.415976 0.033 Uiso 1 1 calc R U . . .
H32B H 0.656354 0.874239 0.492225 0.033 Uiso 1 1 calc R U . . .
H32C H 0.619223 0.850928 0.445111 0.033 Uiso 1 1 calc R U . . .
C33 C 0.64632(7) 0.69188(13) 0.40427(9) 0.0334(5) Uani 1 1 d . . . . .
H33A H 0.619918 0.699158 0.386372 0.050 Uiso 1 1 calc R U . . .
H33B H 0.651484 0.629937 0.412777 0.050 Uiso 1 1 calc R U . . .
H33C H 0.663187 0.713689 0.372701 0.050 Uiso 1 1 calc R U . . .
C34 C 0.53785(5) 0.78763(11) 0.46953(9) 0.0211(4) Uani 1 1 d . . . . .
C35 C 0.54733(6) 0.83309(13) 0.40697(9) 0.0287(4) Uani 1 1 d . . . . .
H35A H 0.569000 0.804050 0.389945 0.043 Uiso 1 1 calc R U . . .
H35B H 0.553659 0.894250 0.416513 0.043 Uiso 1 1 calc R U . . .
H35C H 0.525405 0.830161 0.374262 0.043 Uiso 1 1 calc R U . . .
C36 C 0.50191(5) 0.82898(14) 0.49072(11) 0.0325(5) Uani 1 1 d . . . . .
H36A H 0.506088 0.891513 0.498100 0.049 Uiso 1 1 calc R U . . .
H36B H 0.495386 0.801511 0.531308 0.049 Uiso 1 1 calc R U . . .
H36C H 0.481129 0.820526 0.456393 0.049 Uiso 1 1 calc R U . . .
C37 C 0.53160(6) 0.69101(12) 0.45454(9) 0.0271(4) Uani 1 1 d . . . . .
H37A H 0.511515 0.684419 0.418758 0.041 Uiso 1 1 calc R U . . .
H37B H 0.524172 0.661186 0.493610 0.041 Uiso 1 1 calc R U . . .
H37C H 0.555111 0.665355 0.441629 0.041 Uiso 1 1 calc R U . . .
C38 C 0.62442(4) 0.82417(10) 0.60862(8) 0.0138(3) Uani 1 1 d . . . . .
H38A H 0.646526 0.844929 0.586845 0.017 Uiso 1 1 calc R U . . .
H38B H 0.634299 0.792634 0.648703 0.017 Uiso 1 1 calc R U . . .
C39 C 0.62382(5) 0.94182(10) 0.71333(8) 0.0144(3) Uani 1 1 d . . . . .
C40 C 0.65943(5) 0.90944(11) 0.73543(8) 0.0195(3) Uani 1 1 d . . . . .
H40 H 0.673122 0.875480 0.706887 0.023 Uiso 1 1 calc R U . . .
C41 C 0.67513(5) 0.92617(12) 0.79860(8) 0.0212(3) Uani 1 1 d . . . . .
H41 H 0.699498 0.903898 0.812930 0.025 Uiso 1 1 calc R U . . .
C42 C 0.65557(5) 0.97489(13) 0.84058(9) 0.0242(4) Uani 1 1 d . . . . .
H42 H 0.666297 0.985919 0.883930 0.029 Uiso 1 1 calc R U . . .
C43 C 0.62041(5) 1.00757(14) 0.81954(9) 0.0296(4) Uani 1 1 d . . . . .
H43 H 0.606885 1.041474 0.848357 0.036 Uiso 1 1 calc R U . . .
C44 C 0.60469(5) 0.99115(12) 0.75640(9) 0.0226(4) Uani 1 1 d . . . . .
H44 H 0.580395 1.014066 0.742382 0.027 Uiso 1 1 calc R U . . .
C45 C 0.61748(5) 1.00403(10) 0.58214(8) 0.0159(3) Uani 1 1 d . . . . .
C46 C 0.65373(5) 1.03884(11) 0.59388(9) 0.0196(3) Uani 1 1 d . . . . .
H46 H 0.669645 1.020294 0.631080 0.024 Uiso 1 1 calc R U . . .
C47 C 0.66686(6) 1.10029(11) 0.55185(9) 0.0242(4) Uani 1 1 d . . . . .
H47 H 0.691623 1.123770 0.560402 0.029 Uiso 1 1 calc R U . . .
C48 C 0.64393(6) 1.12739(12) 0.49750(9) 0.0269(4) Uani 1 1 d . . . . .
H48 H 0.653036 1.168843 0.468330 0.032 Uiso 1 1 calc R U . . .
C49 C 0.60793(6) 1.09428(12) 0.48574(9) 0.0296(4) Uani 1 1 d . . . . .
H49 H 0.592116 1.113207 0.448544 0.035 Uiso 1 1 calc R U . . .
C50 C 0.59458(6) 1.03319(11) 0.52806(8) 0.0225(4) Uani 1 1 d . . . . .
H50 H 0.569546 1.011196 0.519872 0.027 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
C1A C2A 1.531(14) . ?
C2A C3A 1.523(16) . ?
C3A C4A 1.526(17) . ?
C4A C5A 1.531(16) . ?
O1B C2B 1.422(15) . ?
O1B C5B 1.425(15) . ?
C2B C3B 1.499(19) . ?
C3B C4B 1.527(11) . ?
C4B C5B 1.50(2) . ?
Dy1 N5 2.3147(13) . ?
Dy1 N4 2.3467(13) . ?
Dy1 N1 2.3471(13) . ?
Dy1 N2 2.3837(13) . ?
Dy1 Cl1 2.5996(6) . ?
Dy1 S2 3.0730(5) . ?
Dy1 S1 3.0798(5) . ?
Dy1 P1 3.2169(5) . ?
C1 N1 1.4933(19) . ?
C1 C4 1.524(2) . ?
C1 C3 1.529(2) . ?
C1 C2 1.533(2) . ?
S1 N3 1.5088(14) . ?
S1 N1 1.5958(13) . ?
S1 N2 1.6055(13) . ?
S1 C13 1.8070(15) . ?
P1 C14 1.8305(17) . ?
P1 C20 1.8309(17) . ?
P1 C13 1.8418(16) . ?
S2 N6 1.5144(13) . ?
S2 N5 1.5978(14) . ?
S2 N4 1.6006(13) . ?
S2 C38 1.8073(15) . ?
P2 C39 1.8333(16) . ?
P2 C45 1.8345(17) . ?
P2 C38 1.8503(16) . ?
N2 C5 1.500(2) . ?
N3 C9 1.485(2) . ?
N4 C26 1.488(2) . ?
N5 C30 1.493(2) . ?
C5 C6 1.525(2) . ?
C5 C7 1.528(2) . ?
C5 C8 1.534(2) . ?
N6 C34 1.481(2) . ?
C9 C10 1.525(2) . ?
C9 C11 1.526(2) . ?
C9 C12 1.529(2) . ?
C14 C15 1.390(2) . ?
C14 C19 1.395(2) . ?
C15 C16 1.386(2) . ?
C16 C17 1.376(3) . ?
C17 C18 1.376(3) . ?
C18 C19 1.389(3) . ?
C20 C21 1.389(2) . ?
C20 C25 1.395(2) . ?
C21 C22 1.394(2) . ?
C22 C23 1.379(3) . ?
C23 C24 1.377(3) . ?
C24 C25 1.384(2) . ?
C26 C28 1.524(2) . ?
C26 C29 1.525(2) . ?
C26 C27 1.529(2) . ?
C30 C33 1.524(2) . ?
C30 C31 1.526(2) . ?
C30 C32 1.530(2) . ?
C34 C36 1.522(3) . ?
C34 C37 1.525(2) . ?
C34 C35 1.525(3) . ?
C39 C44 1.387(2) . ?
C39 C40 1.393(2) . ?
C40 C41 1.387(2) . ?
C41 C42 1.375(3) . ?
C42 C43 1.376(3) . ?
C43 C44 1.386(2) . ?
C45 C50 1.387(2) . ?
C45 C46 1.392(2) . ?
C46 C47 1.387(2) . ?
C47 C48 1.382(3) . ?
C48 C49 1.374(3) . ?
C49 C50 1.390(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3A C2A C1A 111.1(16) . . ?
C2A C3A C4A 112.1(13) . . ?
C3A C4A C5A 109.3(19) . . ?
C2B O1B C5B 109.4(13) . . ?
O1B C2B C3B 106.8(11) . . ?
C2B C3B C4B 101.8(12) . . ?
C5B C4B C3B 101.3(12) . . ?
O1B C5B C4B 106.4(11) . . ?
N5 Dy1 N4 60.37(5) . . ?
N5 Dy1 N1 105.20(5) . . ?
N4 Dy1 N1 111.29(5) . . ?
N5 Dy1 N2 111.66(5) . . ?
N4 Dy1 N2 167.64(4) . . ?
N1 Dy1 N2 60.07(4) . . ?
N5 Dy1 Cl1 99.44(3) . . ?
N4 Dy1 Cl1 89.37(3) . . ?
N1 Dy1 Cl1 153.44(3) . . ?
N2 Dy1 Cl1 101.67(3) . . ?
N5 Dy1 S2 30.57(3) . . ?
N4 Dy1 S2 30.80(3) . . ?
N1 Dy1 S2 116.97(3) . . ?
N2 Dy1 S2 142.23(3) . . ?
Cl1 Dy1 S2 89.374(16) . . ?
N5 Dy1 S1 118.34(3) . . ?
N4 Dy1 S1 141.75(3) . . ?
N1 Dy1 S1 30.57(3) . . ?
N2 Dy1 S1 30.97(3) . . ?
Cl1 Dy1 S1 126.056(13) . . ?
S2 Dy1 S1 141.847(12) . . ?
N5 Dy1 P1 171.47(3) . . ?
N4 Dy1 P1 118.72(3) . . ?
N1 Dy1 P1 66.80(3) . . ?
N2 Dy1 P1 67.59(3) . . ?
Cl1 Dy1 P1 88.961(15) . . ?
S2 Dy1 P1 149.497(12) . . ?
S1 Dy1 P1 56.372(13) . . ?
N1 C1 C4 105.41(12) . . ?
N1 C1 C3 116.24(13) . . ?
C4 C1 C3 107.98(14) . . ?
N1 C1 C2 108.95(13) . . ?
C4 C1 C2 108.35(13) . . ?
C3 C1 C2 109.59(13) . . ?
N3 S1 N1 124.77(7) . . ?
N3 S1 N2 124.70(8) . . ?
N1 S1 N2 95.41(7) . . ?
N3 S1 C13 98.81(7) . . ?
N1 S1 C13 104.69(7) . . ?
N2 S1 C13 106.23(7) . . ?
N3 S1 Dy1 161.30(5) . . ?
N1 S1 Dy1 48.42(5) . . ?
N2 S1 Dy1 49.82(5) . . ?
C13 S1 Dy1 99.86(5) . . ?
C14 P1 C20 99.36(7) . . ?
C14 P1 C13 103.95(8) . . ?
C20 P1 C13 102.61(7) . . ?
C14 P1 Dy1 126.05(5) . . ?
C20 P1 Dy1 125.59(6) . . ?
C13 P1 Dy1 94.43(5) . . ?
C1 N1 S1 125.37(11) . . ?
C1 N1 Dy1 132.08(10) . . ?
S1 N1 Dy1 101.00(6) . . ?
N6 S2 N5 123.03(7) . . ?
N6 S2 N4 123.46(7) . . ?
N5 S2 N4 94.25(7) . . ?
N6 S2 C38 100.38(7) . . ?
N5 S2 C38 105.64(7) . . ?
N4 S2 C38 108.97(7) . . ?
N6 S2 Dy1 154.47(5) . . ?
N5 S2 Dy1 47.47(5) . . ?
N4 S2 Dy1 48.66(5) . . ?
C38 S2 Dy1 105.08(5) . . ?
C39 P2 C45 101.77(7) . . ?
C39 P2 C38 99.30(7) . . ?
C45 P2 C38 99.75(7) . . ?
C5 N2 S1 122.40(10) . . ?
C5 N2 Dy1 136.94(9) . . ?
S1 N2 Dy1 99.22(6) . . ?
C9 N3 S1 132.93(11) . . ?
C26 N4 S2 125.77(11) . . ?
C26 N4 Dy1 129.26(9) . . ?
S2 N4 Dy1 100.54(6) . . ?
C30 N5 S2 125.67(11) . . ?
C30 N5 Dy1 129.28(10) . . ?
S2 N5 Dy1 101.96(6) . . ?
N2 C5 C6 106.44(12) . . ?
N2 C5 C7 110.62(13) . . ?
C6 C5 C7 108.00(14) . . ?
N2 C5 C8 114.76(13) . . ?
C6 C5 C8 107.64(13) . . ?
C7 C5 C8 109.12(13) . . ?
C34 N6 S2 129.94(12) . . ?
N3 C9 C10 115.06(13) . . ?
N3 C9 C11 106.74(13) . . ?
C10 C9 C11 110.44(14) . . ?
N3 C9 C12 107.93(13) . . ?
C10 C9 C12 109.23(14) . . ?
C11 C9 C12 107.12(14) . . ?
S1 C13 P1 109.33(8) . . ?
C15 C14 C19 118.36(16) . . ?
C15 C14 P1 125.76(13) . . ?
C19 C14 P1 115.77(13) . . ?
C16 C15 C14 120.78(17) . . ?
C17 C16 C15 120.12(19) . . ?
C16 C17 C18 120.09(18) . . ?
C17 C18 C19 120.13(18) . . ?
C18 C19 C14 120.52(18) . . ?
C21 C20 C25 119.07(15) . . ?
C21 C20 P1 118.92(13) . . ?
C25 C20 P1 121.99(13) . . ?
C20 C21 C22 120.24(17) . . ?
C23 C22 C21 119.99(18) . . ?
C24 C23 C22 120.05(17) . . ?
C23 C24 C25 120.44(18) . . ?
C24 C25 C20 120.20(18) . . ?
N4 C26 C28 115.17(13) . . ?
N4 C26 C29 111.69(13) . . ?
C28 C26 C29 108.50(14) . . ?
N4 C26 C27 104.54(13) . . ?
C28 C26 C27 107.90(13) . . ?
C29 C26 C27 108.76(14) . . ?
N5 C30 C33 106.21(13) . . ?
N5 C30 C31 106.77(13) . . ?
C33 C30 C31 109.47(16) . . ?
N5 C30 C32 117.58(14) . . ?
C33 C30 C32 109.32(15) . . ?
C31 C30 C32 107.30(14) . . ?
N6 C34 C36 106.21(15) . . ?
N6 C34 C37 114.83(14) . . ?
C36 C34 C37 110.64(16) . . ?
N6 C34 C35 108.91(14) . . ?
C36 C34 C35 107.78(15) . . ?
C37 C34 C35 108.25(16) . . ?
S2 C38 P2 116.51(8) . . ?
C44 C39 C40 117.93(15) . . ?
C44 C39 P2 115.58(12) . . ?
C40 C39 P2 126.39(13) . . ?
C41 C40 C39 120.81(16) . . ?
C42 C41 C40 120.25(16) . . ?
C41 C42 C43 119.74(16) . . ?
C42 C43 C44 120.14(18) . . ?
C43 C44 C39 121.13(17) . . ?
C50 C45 C46 118.54(16) . . ?
C50 C45 P2 117.33(13) . . ?
C46 C45 P2 124.12(13) . . ?
C47 C46 C45 120.69(17) . . ?
C48 C47 C46 120.00(18) . . ?
C49 C48 C47 119.90(17) . . ?
C48 C49 C50 120.24(18) . . ?
C45 C50 C49 120.62(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1A C2A C3A C4A -174(3) . . . . ?
C2A C3A C4A C5A -180(3) . . . . ?
C5B O1B C2B C3B 10(4) . . . . ?
O1B C2B C3B C4B -30(3) . . . . ?
C2B C3B C4B C5B 37(2) . . . . ?
C2B O1B C5B C4B 14(4) . . . . ?
C3B C4B C5B O1B -32(3) . . . . ?
C4 C1 N1 S1 142.72(12) . . . . ?
C3 C1 N1 S1 23.19(19) . . . . ?
C2 C1 N1 S1 -101.17(14) . . . . ?
C4 C1 N1 Dy1 -20.32(18) . . . . ?
C3 C1 N1 Dy1 -139.85(12) . . . . ?
C2 C1 N1 Dy1 95.78(15) . . . . ?
N3 S1 N1 C1 34.99(16) . . . . ?
N2 S1 N1 C1 174.61(12) . . . . ?
C13 S1 N1 C1 -77.02(13) . . . . ?
Dy1 S1 N1 C1 -167.26(15) . . . . ?
N3 S1 N1 Dy1 -157.75(7) . . . . ?
N2 S1 N1 Dy1 -18.13(7) . . . . ?
C13 S1 N1 Dy1 90.24(7) . . . . ?
N3 S1 N2 C5 -34.19(15) . . . . ?
N1 S1 N2 C5 -173.86(12) . . . . ?
C13 S1 N2 C5 79.11(13) . . . . ?
Dy1 S1 N2 C5 168.41(14) . . . . ?
N3 S1 N2 Dy1 157.40(7) . . . . ?
N1 S1 N2 Dy1 17.74(6) . . . . ?
C13 S1 N2 Dy1 -89.29(7) . . . . ?
N1 S1 N3 C9 58.95(18) . . . . ?
N2 S1 N3 C9 -69.38(18) . . . . ?
C13 S1 N3 C9 173.79(15) . . . . ?
Dy1 S1 N3 C9 -3.1(3) . . . . ?
N6 S2 N4 C26 -52.72(15) . . . . ?
N5 S2 N4 C26 172.51(13) . . . . ?
C38 S2 N4 C26 64.37(14) . . . . ?
Dy1 S2 N4 C26 158.05(15) . . . . ?
N6 S2 N4 Dy1 149.23(7) . . . . ?
N5 S2 N4 Dy1 14.46(7) . . . . ?
C38 S2 N4 Dy1 -93.68(7) . . . . ?
N6 S2 N5 C30 48.67(15) . . . . ?
N4 S2 N5 C30 -176.28(13) . . . . ?
C38 S2 N5 C30 -65.23(14) . . . . ?
Dy1 S2 N5 C30 -161.54(16) . . . . ?
N6 S2 N5 Dy1 -149.79(7) . . . . ?
N4 S2 N5 Dy1 -14.74(7) . . . . ?
C38 S2 N5 Dy1 96.31(7) . . . . ?
S1 N2 C5 C6 -153.75(11) . . . . ?
Dy1 N2 C5 C6 9.36(19) . . . . ?
S1 N2 C5 C7 89.18(15) . . . . ?
Dy1 N2 C5 C7 -107.71(15) . . . . ?
S1 N2 C5 C8 -34.80(18) . . . . ?
Dy1 N2 C5 C8 128.31(13) . . . . ?
N5 S2 N6 C34 60.07(18) . . . . ?
N4 S2 N6 C34 -62.31(18) . . . . ?
C38 S2 N6 C34 176.55(15) . . . . ?
Dy1 S2 N6 C34 0.7(3) . . . . ?
S1 N3 C9 C10 6.0(2) . . . . ?
S1 N3 C9 C11 128.94(15) . . . . ?
S1 N3 C9 C12 -116.21(16) . . . . ?
N3 S1 C13 P1 -179.52(8) . . . . ?
N1 S1 C13 P1 -49.93(10) . . . . ?
N2 S1 C13 P1 50.31(10) . . . . ?
Dy1 S1 C13 P1 -0.53(8) . . . . ?
C14 P1 C13 S1 129.37(8) . . . . ?
C20 P1 C13 S1 -127.49(9) . . . . ?
Dy1 P1 C13 S1 0.50(8) . . . . ?
C20 P1 C14 C15 -95.77(15) . . . . ?
C13 P1 C14 C15 9.84(16) . . . . ?
Dy1 P1 C14 C15 116.06(14) . . . . ?
C20 P1 C14 C19 80.48(14) . . . . ?
C13 P1 C14 C19 -173.91(13) . . . . ?
Dy1 P1 C14 C19 -67.69(14) . . . . ?
C19 C14 C15 C16 0.6(3) . . . . ?
P1 C14 C15 C16 176.78(14) . . . . ?
C14 C15 C16 C17 -0.5(3) . . . . ?
C15 C16 C17 C18 0.4(3) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
C17 C18 C19 C14 0.5(3) . . . . ?
C15 C14 C19 C18 -0.6(3) . . . . ?
P1 C14 C19 C18 -177.18(14) . . . . ?
C14 P1 C20 C21 -129.15(14) . . . . ?
C13 P1 C20 C21 124.15(14) . . . . ?
Dy1 P1 C20 C21 19.22(16) . . . . ?
C14 P1 C20 C25 49.22(16) . . . . ?
C13 P1 C20 C25 -57.48(16) . . . . ?
Dy1 P1 C20 C25 -162.41(12) . . . . ?
C25 C20 C21 C22 -0.3(3) . . . . ?
P1 C20 C21 C22 178.10(13) . . . . ?
C20 C21 C22 C23 0.7(3) . . . . ?
C21 C22 C23 C24 -0.4(3) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
C23 C24 C25 C20 0.6(3) . . . . ?
C21 C20 C25 C24 -0.3(3) . . . . ?
P1 C20 C25 C24 -178.70(14) . . . . ?
S2 N4 C26 C28 -41.66(19) . . . . ?
Dy1 N4 C26 C28 110.00(14) . . . . ?
S2 N4 C26 C29 82.69(17) . . . . ?
Dy1 N4 C26 C29 -125.65(13) . . . . ?
S2 N4 C26 C27 -159.88(11) . . . . ?
Dy1 N4 C26 C27 -8.21(17) . . . . ?
S2 N5 C30 C33 -124.46(15) . . . . ?
Dy1 N5 C30 C33 79.13(17) . . . . ?
S2 N5 C30 C31 118.79(15) . . . . ?
Dy1 N5 C30 C31 -37.62(18) . . . . ?
S2 N5 C30 C32 -1.7(2) . . . . ?
Dy1 N5 C30 C32 -158.14(11) . . . . ?
S2 N6 C34 C36 135.45(15) . . . . ?
S2 N6 C34 C37 12.8(2) . . . . ?
S2 N6 C34 C35 -108.72(17) . . . . ?
N6 S2 C38 P2 25.06(11) . . . . ?
N5 S2 C38 P2 153.87(9) . . . . ?
N4 S2 C38 P2 -105.90(10) . . . . ?
Dy1 S2 C38 P2 -156.79(7) . . . . ?
C39 P2 C38 S2 151.46(9) . . . . ?
C45 P2 C38 S2 -104.78(10) . . . . ?
C45 P2 C39 C44 98.55(14) . . . . ?
C38 P2 C39 C44 -159.35(13) . . . . ?
C45 P2 C39 C40 -85.20(16) . . . . ?
C38 P2 C39 C40 16.89(16) . . . . ?
C44 C39 C40 C41 0.0(3) . . . . ?
P2 C39 C40 C41 -176.14(13) . . . . ?
C39 C40 C41 C42 0.3(3) . . . . ?
C40 C41 C42 C43 -0.5(3) . . . . ?
C41 C42 C43 C44 0.3(3) . . . . ?
C42 C43 C44 C39 0.0(3) . . . . ?
C40 C39 C44 C43 -0.2(3) . . . . ?
P2 C39 C44 C43 176.39(16) . . . . ?
C39 P2 C45 C50 -152.72(13) . . . . ?
C38 P2 C45 C50 105.54(14) . . . . ?
C39 P2 C45 C46 27.83(16) . . . . ?
C38 P2 C45 C46 -73.91(15) . . . . ?
C50 C45 C46 C47 -1.0(2) . . . . ?
P2 C45 C46 C47 178.44(13) . . . . ?
C45 C46 C47 C48 -0.2(3) . . . . ?
C46 C47 C48 C49 0.9(3) . . . . ?
C47 C48 C49 C50 -0.4(3) . . . . ?
C46 C45 C50 C49 1.5(3) . . . . ?
P2 C45 C50 C49 -177.97(14) . . . . ?
C48 C49 C50 C45 -0.8(3) . . . . ?

_refine_diff_density_max         0.608
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.090

