# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_sv-1699
_database_code_depnum_ccdc_archive 'CCDC 2384275'
loop_
_audit_author_name
_audit_author_address
'Martin Boerner'
;Leipzig University
Germany
;
_audit_update_record             
;
2024-09-16 deposited with the CCDC.	2025-01-14 downloaded from the CCDC.
;
_audit_creation_date             2024-08-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H67 N2 O7 Yb, O, C2 H3 N'
_chemical_formula_sum            'C127 H150.50 N5.50 O16 Yb2'
_chemical_formula_weight         2356.10
_chemical_melting_point          ?
# end Validation Reply Form
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.2650(12)
_cell_length_b                   13.1176(12)
_cell_length_c                   21.2994(11)
_cell_angle_alpha                90
_cell_angle_beta                 114.929(4)
_cell_angle_gamma                90
_cell_volume                     5894.6(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13814
_cell_measurement_temperature    180
_cell_measurement_theta_max      49.64
_cell_measurement_theta_min      3.98
_shelx_estimated_absorpt_T_max   0.650
_shelx_estimated_absorpt_T_min   0.463
_exptl_absorpt_coefficient_mu    3.370
_exptl_absorpt_correction_T_max  0.1348
_exptl_absorpt_correction_T_min  0.0535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2438
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
15 7 12 0.0816
30 -12 -11 0.1035
1 15 1 0.1595
12 1 30 0.1060
-10 0 3 0.1243
-30 -13 -26 0.0579

_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.14
_exptl_crystal_size_rad          0.151
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1062
_diffrn_reflns_av_unetI/netI     0.1051
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25639
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        50.650
_diffrn_reflns_theta_max         50.650
_diffrn_reflns_theta_min         4.074
_diffrn_ambient_temperature      180
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
 1315 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3089
_reflns_number_total             6041
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 2.0.1 (STOE, 2023)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.192.0 (STOE, 2023)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.15.0 (STOE, 2023)
X-Area LANA 2.7.12 (STOE, 2023)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.593
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         6041
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.1780
_refine_ls_R_factor_gt           0.0885
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1123P)²+15.7189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1967
_refine_ls_wR_factor_ref         0.2425
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C64-N3
 1.137 with sigma of 0.01
 C64-C63
 1.456 with sigma of 0.01
 C63-N3
 2.593 with sigma of 0.02
 C37-C38 \\sim C37-C39 \\sim C37-C40
 with sigma of 0.02
 C38-C39 \\sim C38-C40 \\sim C39-C40
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C37 \\sim C39 \\sim C38 \\sim C40: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
N3 \\sim C64 \\sim C63: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(O8) = Uanis(O8A)
3. Rigid body (RIGU) restrains
 C37, C39, C40, C38
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N3, C64, C63
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C27, C14, C15, C16, C17, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C62, C61
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O8(0.5) O8A(0.5) N3(0.75) C64(0.75) C63(0.75) H63A(0.75)
 H63B(0.75) H63C(0.75)
5.a Rotating group:
 O7(H7A,H7B)
5.b Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C46(H46A,H46B), C62(H62A,H62B), C7(H7C,H7D), C19(H19A,H19B),
 C1(H1A,H1B), C13(H13A,H13B), C61(H61A,H61B)
5.c Me refined with riding coordinates:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C38(H38A,H38B,H38C)
5.d Aromatic/amide H refined with riding coordinates:
 C47(H47), C59(H59), C55(H55), C3(H3), C17(H17), C15(H15), C23(H23), C21(H21),
 C5(H5A), C50(H50), C58(H58), C11(H11), C9(H9), C52(H52), C60(H60), C53(H53)
5.e Fitted hexagon refined as free rotating group:
 C27(C18,C17,C16,C15,C14), C28(C12,C11,C10,C9,C8)
5.f Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C43(H43A,H43B,
 H43C), C36(H36A,H36B,H36C), C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C42(H42A,
 H42B,H42C), C44(H44A,H44B,H44C), C63(H63A,H63B,H63C)
5.g Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.61992(4) 0.33839(8) 0.21534(5) 0.0988(5) Uani 1 1 d . . . . .
O5 O 0.5514(5) 0.5562(9) 0.4825(6) 0.087(3) Uani 1 1 d . . . . .
H5 H 0.564839 0.563433 0.451869 0.130 Uiso 1 1 calc R U . . .
O4 O 0.6723(5) 0.2082(9) 0.2609(6) 0.100(4) Uani 1 1 d . . . . .
O6 O 0.4413(5) 0.7119(10) 0.7359(6) 0.108(4) Uani 1 1 d . . . . .
O1 O 0.6817(5) 0.4084(8) 0.3303(5) 0.092(3) Uani 1 1 d . . . . .
O2 O 0.6715(5) 0.4398(9) 0.1837(6) 0.104(4) Uani 1 1 d . . . . .
O7 O 0.5636(5) 0.4938(10) 0.2113(6) 0.126(4) Uani 1 1 d . . . . .
H7A H 0.545183 0.518846 0.167647 0.188 Uiso 1 1 d R U . . .
H7B H 0.590745 0.543976 0.234820 0.188 Uiso 1 1 d R U . . .
N1 N 0.6368(6) 0.5815(11) 0.4385(8) 0.085(4) Uani 1 1 d . . . . .
O3 O 0.6258(6) 0.2524(10) 0.1134(7) 0.115(4) Uani 1 1 d . . . . .
C47 C 0.6677(8) 0.6345(12) 0.4930(10) 0.079(5) Uani 1 1 d . . . . .
H47 H 0.708027 0.660446 0.499872 0.095 Uiso 1 1 calc R U . . .
N2 N 0.4816(7) 0.6924(11) 0.8809(7) 0.104(5) Uani 1 1 d . . . . .
C54 C 0.5862(10) 0.6907(12) 0.7089(12) 0.087(5) Uani 1 1 d . . . . .
C45 C 0.6612(8) 0.4411(14) 0.3822(8) 0.092(5) Uani 1 1 d . . . . .
H45A H 0.688357 0.409266 0.427104 0.110 Uiso 1 1 calc R U . . .
H45B H 0.617045 0.418207 0.369024 0.110 Uiso 1 1 calc R U . . .
C59 C 0.6312(9) 0.6826(14) 0.7773(11) 0.097(6) Uani 1 1 d . . . . .
H59 H 0.674840 0.675880 0.787295 0.116 Uiso 1 1 calc R U . . .
C55 C 0.5213(8) 0.7001(13) 0.6971(9) 0.090(5) Uani 1 1 d . . . . .
H55 H 0.490016 0.705281 0.650756 0.108 Uiso 1 1 calc R U . . .
C3 C 0.8065(9) 0.6095(14) 0.2170(11) 0.107(6) Uani 1 1 d . . . . .
H3 H 0.832209 0.655473 0.252002 0.129 Uiso 1 1 calc R U . . .
C27 C 0.7106(5) 0.1303(9) 0.2923(7) 0.091(5) Uani 1 1 d G . . . .
C18 C 0.7473(7) 0.1317(9) 0.3634(7) 0.100(5) Uani 1 1 d G . . . .
C17 C 0.7923(6) 0.0561(11) 0.3943(5) 0.118(6) Uani 1 1 d G . . . .
H17 H 0.817418 0.057128 0.442837 0.142 Uiso 1 1 calc R U . . .
C16 C 0.8006(6) -0.0209(9) 0.3540(8) 0.125(6) Uani 1 1 d G . . . .
C15 C 0.7639(7) -0.0224(9) 0.2830(7) 0.123(7) Uani 1 1 d G . . . .
H15 H 0.769614 -0.075047 0.255478 0.147 Uiso 1 1 calc R U . . .
C14 C 0.7189(6) 0.0532(11) 0.2521(5) 0.102(5) Uani 1 1 d G . . . .
C23 C 0.8445(9) 0.4560(17) 0.3546(10) 0.102(6) Uani 1 1 d . . . . .
H23 H 0.867746 0.505639 0.342325 0.122 Uiso 1 1 calc R U . . .
C21 C 0.8400(10) 0.2979(14) 0.4050(8) 0.095(6) Uani 1 1 d . . . . .
H21 H 0.860021 0.236764 0.427476 0.113 Uiso 1 1 calc R U . . .
C56 C 0.5020(10) 0.7019(13) 0.7503(10) 0.090(5) Uani 1 1 d . . . . .
C26 C 0.7492(8) 0.4012(17) 0.3539(9) 0.078(5) Uani 1 1 d . . . . .
C5 C 0.7754(10) 0.5322(16) 0.1060(11) 0.107(6) Uani 1 1 d . . . . .
H5A H 0.779343 0.527941 0.063406 0.129 Uiso 1 1 calc R U . . .
C22 C 0.8753(8) 0.3721(18) 0.3887(9) 0.092(6) Uani 1 1 d . . . . .
C46 C 0.6645(7) 0.5573(14) 0.3900(9) 0.091(5) Uani 1 1 d . . . . .
H46A H 0.709068 0.580828 0.408399 0.110 Uiso 1 1 calc R U . . .
H46B H 0.640242 0.590540 0.344727 0.110 Uiso 1 1 calc R U . . .
C24 C 0.7802(9) 0.4739(17) 0.3363(10) 0.091(5) Uani 1 1 d . . . . .
C62 C 0.5715(9) 0.2308(18) 0.0539(9) 0.121(7) Uani 1 1 d . . . . .
H62A H 0.556388 0.160851 0.055964 0.146 Uiso 1 1 calc R U . . .
H62B H 0.580003 0.236775 0.012273 0.146 Uiso 1 1 calc R U . . .
C50 C 0.5674(7) 0.6270(12) 0.5900(10) 0.076(5) Uani 1 1 d . . . . .
H50 H 0.528519 0.597839 0.585728 0.091 Uiso 1 1 calc R U . . .
C7 C 0.6905(8) 0.395(2) 0.0612(9) 0.119(7) Uani 1 1 d . . . . .
H7C H 0.644975 0.399586 0.051305 0.143 Uiso 1 1 calc R U . . .
H7D H 0.694740 0.406716 0.017477 0.143 Uiso 1 1 calc R U . . .
C58 C 0.6123(9) 0.6845(13) 0.8300(11) 0.104(6) Uani 1 1 d . . . . .
H58 H 0.643625 0.679963 0.876392 0.125 Uiso 1 1 calc R U . . .
C49 C 0.5860(8) 0.6114(12) 0.5370(9) 0.070(4) Uani 1 1 d . . . . .
C19 C 0.7413(8) 0.2221(15) 0.4025(9) 0.103(6) Uani 1 1 d . . . . .
H19A H 0.760159 0.206879 0.452647 0.123 Uiso 1 1 calc R U . . .
H19B H 0.695918 0.238733 0.387859 0.123 Uiso 1 1 calc R U . . .
C1 C 0.7518(8) 0.5650(14) 0.2916(10) 0.096(6) Uani 1 1 d . . . . .
H1A H 0.774338 0.627297 0.315760 0.115 Uiso 1 1 calc R U . . .
H1B H 0.706751 0.571608 0.283351 0.115 Uiso 1 1 calc R U . . .
C28 C 0.6831(5) 0.2227(14) 0.1132(7) 0.106(6) Uani 1 1 d G . . . .
C12 C 0.7087(7) 0.1273(12) 0.1378(6) 0.100(6) Uani 1 1 d G . . . .
C11 C 0.7666(7) 0.0994(10) 0.1384(6) 0.103(6) Uani 1 1 d G . . . .
H11 H 0.784079 0.034156 0.155179 0.124 Uiso 1 1 calc R U . . .
C10 C 0.7989(5) 0.1668(14) 0.1144(7) 0.115(7) Uani 1 1 d G . . . .
C9 C 0.7733(7) 0.2622(13) 0.0898(6) 0.110(7) Uani 1 1 d G . . . .
H9 H 0.795325 0.308350 0.073357 0.132 Uiso 1 1 calc R U . . .
C8 C 0.7154(8) 0.2902(10) 0.0892(6) 0.104(6) Uani 1 1 d G . . . .
C48 C 0.6446(7) 0.6566(13) 0.5435(9) 0.074(4) Uani 1 1 d . . . . .
C57 C 0.5490(8) 0.6927(14) 0.8184(10) 0.088(5) Uani 1 1 d . . . . .
C51 C 0.6029(9) 0.6835(13) 0.6497(10) 0.083(5) Uani 1 1 d . . . . .
C4 C 0.8173(9) 0.5937(17) 0.1588(12) 0.105(6) Uani 1 1 d . . . . .
C13 C 0.6794(9) 0.0565(14) 0.1734(10) 0.117(7) Uani 1 1 d . . . . .
H13A H 0.676072 -0.013163 0.154298 0.140 Uiso 1 1 calc R U . . .
H13B H 0.636022 0.080324 0.163474 0.140 Uiso 1 1 calc R U . . .
C25 C 0.7186(9) 0.4900(17) 0.1746(12) 0.100(6) Uani 1 1 d . . . . .
C52 C 0.6586(7) 0.7271(12) 0.6525(10) 0.093(6) Uani 1 1 d . . . . .
H52 H 0.683976 0.766240 0.692088 0.111 Uiso 1 1 calc R U . . .
C35 C 0.8478(9) 0.0472(16) 0.0588(11) 0.130(7) Uani 1 1 d . . . . .
H35A H 0.826059 -0.009978 0.069172 0.194 Uiso 1 1 calc R U . . .
H35B H 0.886926 0.022694 0.057125 0.194 Uiso 1 1 calc R U . . .
H35C H 0.820113 0.076846 0.013982 0.194 Uiso 1 1 calc R U . . .
C30 C 0.9159(9) 0.5675(16) 0.1427(11) 0.137(8) Uani 1 1 d . . . . .
H30A H 0.947790 0.599524 0.130333 0.206 Uiso 1 1 calc R U . . .
H30B H 0.890534 0.519590 0.106292 0.206 Uiso 1 1 calc R U . . .
H30C H 0.937162 0.530795 0.186619 0.206 Uiso 1 1 calc R U . . .
C41 C 0.9440(9) 0.3470(18) 0.4010(14) 0.121(7) Uani 1 1 d . . . . .
C6 C 0.7277(8) 0.4766(16) 0.1142(11) 0.097(6) Uani 1 1 d . . . . .
C60 C 0.5373(10) 0.6937(16) 0.8777(11) 0.121(7) Uani 1 1 d . . . . .
H60 H 0.573532 0.695456 0.920772 0.145 Uiso 1 1 calc R U . . .
C20 C 0.7755(9) 0.3134(17) 0.3883(10) 0.089(6) Uani 1 1 d . . . . .
C2 C 0.7562(9) 0.5555(16) 0.2237(11) 0.090(5) Uani 1 1 d . . . . .
C29 C 0.8736(11) 0.6481(17) 0.1503(15) 0.129(8) Uani 1 1 d . . . . .
C61 C 0.5219(9) 0.3106(18) 0.0521(9) 0.126(7) Uani 1 1 d . . . . .
H61A H 0.534574 0.379396 0.043649 0.151 Uiso 1 1 calc R U . . .
H61B H 0.479961 0.294305 0.014410 0.151 Uiso 1 1 calc R U . . .
C34 C 0.8984(9) 0.2173(18) 0.1030(11) 0.140(8) Uani 1 1 d . . . . .
H34A H 0.873040 0.243072 0.056199 0.210 Uiso 1 1 calc R U . . .
H34B H 0.939497 0.193570 0.106357 0.210 Uiso 1 1 calc R U . . .
H34C H 0.904914 0.271991 0.136686 0.210 Uiso 1 1 calc R U . . .
C43 C 0.9726(10) 0.428(2) 0.3701(15) 0.209(14) Uani 1 1 d . . . . .
H43A H 0.975138 0.493067 0.393246 0.314 Uiso 1 1 calc R U . . .
H43B H 0.945700 0.434778 0.320479 0.314 Uiso 1 1 calc R U . . .
H43C H 1.015201 0.406223 0.376906 0.314 Uiso 1 1 calc R U . . .
C36 C 0.9056(11) 0.084(2) 0.1910(12) 0.196(12) Uani 1 1 d . . . . .
H36A H 0.914484 0.136079 0.226778 0.294 Uiso 1 1 calc R U . . .
H36B H 0.945543 0.058173 0.192121 0.294 Uiso 1 1 calc R U . . .
H36C H 0.882118 0.027568 0.199569 0.294 Uiso 1 1 calc R U . . .
C33 C 0.8646(9) 0.1317(19) 0.1178(11) 0.120(7) Uani 1 1 d . . . . .
C32 C 0.9147(11) 0.709(2) 0.2170(15) 0.185(12) Uani 1 1 d . . . . .
H32A H 0.943548 0.754630 0.207370 0.277 Uiso 1 1 calc R U . . .
H32B H 0.939411 0.661937 0.254144 0.277 Uiso 1 1 calc R U . . .
H32C H 0.887004 0.750111 0.231345 0.277 Uiso 1 1 calc R U . . .
C31 C 0.8473(12) 0.719(2) 0.0875(18) 0.232(18) Uani 1 1 d . . . . .
H31A H 0.836434 0.784808 0.101190 0.348 Uiso 1 1 calc R U . . .
H31B H 0.809269 0.688285 0.051434 0.348 Uiso 1 1 calc R U . . .
H31C H 0.879373 0.728785 0.069521 0.348 Uiso 1 1 calc R U . . .
C37 C 0.8549(14) -0.096(2) 0.3862(12) 0.193(11) Uani 1 1 d D U . . .
C42 C 0.9836(11) 0.330(3) 0.4746(16) 0.229(16) Uani 1 1 d . . . . .
H42A H 0.995046 0.395887 0.498513 0.343 Uiso 1 1 calc R U . . .
H42B H 1.022172 0.293526 0.480191 0.343 Uiso 1 1 calc R U . . .
H42C H 0.960018 0.289500 0.494575 0.343 Uiso 1 1 calc R U . . .
C53 C 0.6780(9) 0.7160(13) 0.6018(11) 0.094(6) Uani 1 1 d . . . . .
H53 H 0.715527 0.749704 0.605743 0.113 Uiso 1 1 calc R U . . .
C44 C 0.9434(12) 0.245(2) 0.366(2) 0.260(19) Uani 1 1 d . . . . .
H44A H 0.927972 0.191628 0.387359 0.391 Uiso 1 1 calc R U . . .
H44B H 0.986466 0.228313 0.372126 0.391 Uiso 1 1 calc R U . . .
H44C H 0.915399 0.249722 0.316686 0.391 Uiso 1 1 calc R U . . .
O8 O 0.4705(14) 0.552(2) 0.0833(16) 0.162(8) Uani 0.5 1 d . . P A 1
O8A O 0.4182(14) 0.443(2) -0.0536(16) 0.162(8) Uani 0.5 1 d . . P B 2
C39 C 0.8301(16) -0.192(2) 0.4026(17) 0.32(2) Uani 1 1 d D U . . .
H39A H 0.810723 -0.177510 0.434488 0.484 Uiso 1 1 calc R U . . .
H39B H 0.798307 -0.221907 0.359878 0.484 Uiso 1 1 calc R U . . .
H39C H 0.865072 -0.240645 0.424361 0.484 Uiso 1 1 calc R U . . .
C40 C 0.9077(11) -0.0629(18) 0.4521(13) 0.183(9) Uani 1 1 d D U . . .
H40A H 0.890711 -0.044208 0.485551 0.275 Uiso 1 1 calc R U . . .
H40B H 0.938170 -0.118799 0.470998 0.275 Uiso 1 1 calc R U . . .
H40C H 0.928982 -0.003880 0.443243 0.275 Uiso 1 1 calc R U . . .
C38 C 0.8835(18) -0.123(3) 0.3382(15) 0.36(2) Uani 1 1 d D U . . .
H38A H 0.900429 -0.061934 0.326000 0.542 Uiso 1 1 calc R U . . .
H38B H 0.917829 -0.172566 0.360579 0.542 Uiso 1 1 calc R U . . .
H38C H 0.851065 -0.153828 0.296096 0.542 Uiso 1 1 calc R U . . .
N3 N 0.5884(15) 0.109(3) 0.3364(15) 0.177(11) Uani 0.75 1 d D U P . .
C64 C 0.5530(15) 0.072(3) 0.2870(17) 0.164(14) Uani 0.75 1 d D U P . .
C63 C 0.5057(13) 0.040(2) 0.2190(13) 0.139(10) Uani 0.75 1 d D U P . .
H63A H 0.527210 0.011041 0.192168 0.208 Uiso 0.75 1 calc R U P . .
H63B H 0.480321 0.098796 0.194398 0.208 Uiso 0.75 1 calc R U P . .
H63C H 0.477977 -0.011842 0.224895 0.208 Uiso 0.75 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O4 2.084(13) . ?
Yb1 O6 2.189(11) 3_666 ?
Yb1 O1 2.437(11) . ?
Yb1 O2 2.084(12) . ?
Yb1 O7 2.405(13) . ?
Yb1 O3 2.501(12) . ?
Yb1 N2 2.421(15) 3_666 ?
O5 H5 0.8400 . ?
O5 C49 1.316(16) . ?
O4 C27 1.336(14) . ?
O6 C56 1.32(2) . ?
O1 C45 1.442(16) . ?
O1 C26 1.434(18) . ?
O2 C25 1.36(2) . ?
O7 H7A 0.9050 . ?
O7 H7B 0.9042 . ?
N1 C47 1.282(18) . ?
N1 C46 1.466(18) . ?
O3 C62 1.390(18) . ?
O3 C28 1.391(14) . ?
C47 H47 0.9500 . ?
C47 C48 1.42(2) . ?
N2 C60 1.33(2) . ?
N2 C61 1.46(2) 3_666 ?
C54 C59 1.39(2) . ?
C54 C55 1.43(2) . ?
C54 C51 1.47(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.53(2) . ?
C59 H59 0.9500 . ?
C59 C58 1.37(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.38(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.38(2) . ?
C3 C2 1.43(2) . ?
C27 C18 1.3900 . ?
C27 C14 1.3900 . ?
C18 C17 1.3900 . ?
C18 C19 1.489(18) . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C16 C15 1.3900 . ?
C16 C37 1.52(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.3900 . ?
C14 C13 1.54(2) . ?
C23 H23 0.9500 . ?
C23 C22 1.35(2) . ?
C23 C24 1.40(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.41(2) . ?
C21 C20 1.40(2) . ?
C56 C57 1.41(2) . ?
C26 C24 1.34(2) . ?
C26 C20 1.36(2) . ?
C5 H5A 0.9500 . ?
C5 C4 1.39(2) . ?
C5 C6 1.40(2) . ?
C22 C41 1.54(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C24 C1 1.50(2) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C61 1.55(3) . ?
C50 H50 0.9500 . ?
C50 C49 1.38(2) . ?
C50 C51 1.40(2) . ?
C7 H7C 0.9900 . ?
C7 H7D 0.9900 . ?
C7 C8 1.51(2) . ?
C7 C6 1.53(2) . ?
C58 H58 0.9500 . ?
C58 C57 1.39(2) . ?
C49 C48 1.44(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.54(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.50(2) . ?
C28 C12 1.3900 . ?
C28 C8 1.3900 . ?
C12 C11 1.3900 . ?
C12 C13 1.530(19) . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 C9 1.3900 . ?
C10 C33 1.57(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.3900 . ?
C48 C53 1.39(2) . ?
C57 C60 1.40(2) . ?
C51 C52 1.39(2) . ?
C4 C29 1.57(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C25 C6 1.40(2) . ?
C25 C2 1.35(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.34(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C33 1.60(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C29 1.50(2) . ?
C41 C43 1.54(3) . ?
C41 C42 1.46(3) . ?
C41 C44 1.53(3) . ?
C60 H60 0.9500 . ?
C29 C32 1.56(3) . ?
C29 C31 1.53(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C33 1.48(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C33 1.57(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C37 C39 1.49(2) . ?
C37 C40 1.49(2) . ?
C37 C38 1.48(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C53 H53 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N3 C64 1.139(10) . ?
C64 C63 1.464(10) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Yb1 O6 84.4(4) . 3_666 ?
O4 Yb1 O1 81.9(4) . . ?
O4 Yb1 O7 156.0(4) . . ?
O4 Yb1 O3 78.5(4) . . ?
O4 Yb1 N2 115.3(5) . 3_666 ?
O6 Yb1 O1 82.1(4) 3_666 . ?
O6 Yb1 O7 79.5(4) 3_666 . ?
O6 Yb1 O3 124.1(4) 3_666 . ?
O6 Yb1 N2 75.7(4) 3_666 3_666 ?
O1 Yb1 O3 144.8(4) . . ?
O2 Yb1 O4 111.7(4) . . ?
O2 Yb1 O6 157.5(4) . 3_666 ?
O2 Yb1 O1 84.7(4) . . ?
O2 Yb1 O7 80.0(4) . . ?
O2 Yb1 O3 76.0(4) . . ?
O2 Yb1 N2 108.8(5) . 3_666 ?
O7 Yb1 O1 78.4(4) . . ?
O7 Yb1 O3 125.4(4) . . ?
O7 Yb1 N2 77.8(5) . 3_666 ?
N2 Yb1 O1 149.9(4) 3_666 . ?
N2 Yb1 O3 65.2(5) 3_666 . ?
C49 O5 H5 109.5 . . ?
C27 O4 Yb1 174.7(10) . . ?
C56 O6 Yb1 135.0(11) . 3_666 ?
C45 O1 Yb1 129.5(9) . . ?
C26 O1 Yb1 115.0(8) . . ?
C26 O1 C45 114.7(12) . . ?
C25 O2 Yb1 164.4(12) . . ?
Yb1 O7 H7A 111.1 . . ?
Yb1 O7 H7B 110.7 . . ?
H7A O7 H7B 102.9 . . ?
C47 N1 C46 120.7(14) . . ?
C62 O3 Yb1 121.5(10) . . ?
C62 O3 C28 116.4(13) . . ?
C28 O3 Yb1 122.2(9) . . ?
N1 C47 H47 118.3 . . ?
N1 C47 C48 123.4(16) . . ?
C48 C47 H47 118.3 . . ?
C60 N2 Yb1 125.8(12) . 3_666 ?
C60 N2 C61 120.5(16) . 3_666 ?
C61 N2 Yb1 112.7(11) 3_666 3_666 ?
C59 C54 C55 117.6(16) . . ?
C59 C54 C51 122.6(17) . . ?
C55 C54 C51 119.7(19) . . ?
O1 C45 H45A 109.4 . . ?
O1 C45 H45B 109.4 . . ?
O1 C45 C46 111.1(13) . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
C54 C59 H59 120.1 . . ?
C58 C59 C54 119.8(17) . . ?
C58 C59 H59 120.1 . . ?
C54 C55 H55 118.6 . . ?
C56 C55 C54 122.7(18) . . ?
C56 C55 H55 118.6 . . ?
C4 C3 H3 120.5 . . ?
C4 C3 C2 119(2) . . ?
C2 C3 H3 120.5 . . ?
O4 C27 C18 120.5(11) . . ?
O4 C27 C14 119.0(11) . . ?
C18 C27 C14 120.0 . . ?
C27 C18 C17 120.0 . . ?
C27 C18 C19 117.4(12) . . ?
C17 C18 C19 122.3(12) . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 C37 120.0(14) . . ?
C15 C16 C37 119.6(14) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C27 C14 C13 118.5(12) . . ?
C15 C14 C27 120.0 . . ?
C15 C14 C13 121.5(12) . . ?
C22 C23 H23 118.3 . . ?
C22 C23 C24 123.4(19) . . ?
C24 C23 H23 118.3 . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(18) . . ?
O6 C56 C55 119.8(17) . . ?
O6 C56 C57 122.6(16) . . ?
C55 C56 C57 117.7(18) . . ?
C24 C26 O1 119.5(18) . . ?
C24 C26 C20 125.3(17) . . ?
C20 C26 O1 115.0(17) . . ?
C4 C5 H5A 119.3 . . ?
C4 C5 C6 121.4(18) . . ?
C6 C5 H5A 119.3 . . ?
C23 C22 C21 117.8(17) . . ?
C23 C22 C41 123(2) . . ?
C21 C22 C41 119(2) . . ?
N1 C46 C45 105.9(13) . . ?
N1 C46 H46A 110.5 . . ?
N1 C46 H46B 110.5 . . ?
C45 C46 H46A 110.5 . . ?
C45 C46 H46B 110.5 . . ?
H46A C46 H46B 108.7 . . ?
C23 C24 C1 116.4(18) . . ?
C26 C24 C23 116(2) . . ?
C26 C24 C1 126.9(17) . . ?
O3 C62 H62A 110.6 . . ?
O3 C62 H62B 110.6 . . ?
O3 C62 C61 105.5(16) . . ?
H62A C62 H62B 108.8 . . ?
C61 C62 H62A 110.6 . . ?
C61 C62 H62B 110.6 . . ?
C49 C50 H50 118.3 . . ?
C49 C50 C51 123.4(16) . . ?
C51 C50 H50 118.3 . . ?
H7C C7 H7D 108.2 . . ?
C8 C7 H7C 109.7 . . ?
C8 C7 H7D 109.7 . . ?
C8 C7 C6 110.0(14) . . ?
C6 C7 H7C 109.7 . . ?
C6 C7 H7D 109.7 . . ?
C59 C58 H58 118.7 . . ?
C59 C58 C57 122.5(18) . . ?
C57 C58 H58 118.7 . . ?
O5 C49 C50 121.0(16) . . ?
O5 C49 C48 121.0(14) . . ?
C50 C49 C48 118.0(17) . . ?
C18 C19 H19A 109.8 . . ?
C18 C19 H19B 109.8 . . ?
C18 C19 C20 109.4(13) . . ?
H19A C19 H19B 108.2 . . ?
C20 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
C24 C1 H1A 109.5 . . ?
C24 C1 H1B 109.5 . . ?
C24 C1 C2 110.9(14) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C12 C28 O3 120.7(14) . . ?
C12 C28 C8 120.0 . . ?
C8 C28 O3 119.3(14) . . ?
C28 C12 C11 120.0 . . ?
C28 C12 C13 121.6(14) . . ?
C11 C12 C13 117.9(14) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 C33 117.6(15) . . ?
C9 C10 C11 120.0 . . ?
C9 C10 C33 122.4(15) . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C28 C8 C7 123.1(13) . . ?
C9 C8 C7 116.9(13) . . ?
C9 C8 C28 120.0 . . ?
C47 C48 C49 119.2(17) . . ?
C53 C48 C47 122.8(15) . . ?
C53 C48 C49 117.9(14) . . ?
C58 C57 C56 119.7(17) . . ?
C58 C57 C60 115.7(18) . . ?
C60 C57 C56 124.6(16) . . ?
C50 C51 C54 123.0(16) . . ?
C52 C51 C54 120.8(17) . . ?
C52 C51 C50 116.0(16) . . ?
C3 C4 C5 118.9(18) . . ?
C3 C4 C29 121(2) . . ?
C5 C4 C29 120(2) . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C12 C13 C14 111.8(12) . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
O2 C25 C6 121(2) . . ?
C2 C25 O2 119.7(19) . . ?
C2 C25 C6 119.5(19) . . ?
C51 C52 H52 118.6 . . ?
C53 C52 C51 122.8(17) . . ?
C53 C52 H52 118.6 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
C43 C41 C22 112.6(19) . . ?
C42 C41 C22 110.6(18) . . ?
C42 C41 C43 112(2) . . ?
C42 C41 C44 105(2) . . ?
C44 C41 C22 107.9(18) . . ?
C44 C41 C43 108(2) . . ?
C5 C6 C7 120.2(19) . . ?
C25 C6 C5 119(2) . . ?
C25 C6 C7 120.6(18) . . ?
N2 C60 C57 127.8(18) . . ?
N2 C60 H60 116.1 . . ?
C57 C60 H60 116.1 . . ?
C21 C20 C19 115(2) . . ?
C26 C20 C21 116.7(17) . . ?
C26 C20 C19 127.6(18) . . ?
C3 C2 C1 117(2) . . ?
C25 C2 C3 121.9(18) . . ?
C25 C2 C1 121.0(18) . . ?
C30 C29 C4 108.1(16) . . ?
C30 C29 C32 106(2) . . ?
C30 C29 C31 112(2) . . ?
C32 C29 C4 110.6(19) . . ?
C31 C29 C4 109.4(19) . . ?
C31 C29 C32 110(2) . . ?
N2 C61 C62 107.7(17) 3_666 . ?
N2 C61 H61A 110.2 3_666 . ?
N2 C61 H61B 110.2 3_666 . ?
C62 C61 H61A 110.2 . . ?
C62 C61 H61B 110.2 . . ?
H61A C61 H61B 108.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
C10 C33 C35 104.9(14) . . ?
C10 C33 C36 109.5(15) . . ?
C34 C33 C10 111.2(19) . . ?
C34 C33 C35 109.7(16) . . ?
C34 C33 C36 111.1(18) . . ?
C36 C33 C35 110(2) . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C39 C37 C16 109(3) . . ?
C39 C37 C40 105.9(18) . . ?
C40 C37 C16 116(2) . . ?
C38 C37 C16 112(2) . . ?
C38 C37 C39 106.9(19) . . ?
C38 C37 C40 106.9(19) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C53 H53 119.1 . . ?
C52 C53 C48 121.8(15) . . ?
C52 C53 H53 119.1 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N3 C64 C63 171(5) . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb1 O6 C56 C55 150.3(13) 3_666 . . . ?
Yb1 O6 C56 C57 -30(3) 3_666 . . . ?
Yb1 O1 C45 C46 -109.2(13) . . . . ?
Yb1 O1 C26 C24 85.5(17) . . . . ?
Yb1 O1 C26 C20 -88.9(14) . . . . ?
Yb1 O2 C25 C6 103(5) . . . . ?
Yb1 O2 C25 C2 -78(5) . . . . ?
Yb1 O3 C62 C61 26.4(19) . . . . ?
Yb1 O3 C28 C12 88.3(11) . . . . ?
Yb1 O3 C28 C8 -90.6(11) . . . . ?
Yb1 N2 C60 C57 10(3) 3_666 . . . ?
O5 C49 C48 C47 -5(2) . . . . ?
O5 C49 C48 C53 178.6(15) . . . . ?
O4 C27 C18 C17 -172.5(11) . . . . ?
O4 C27 C18 C19 0.9(13) . . . . ?
O4 C27 C14 C15 172.6(11) . . . . ?
O4 C27 C14 C13 -5.0(13) . . . . ?
O6 C56 C57 C58 -178.7(16) . . . . ?
O6 C56 C57 C60 0(3) . . . . ?
O1 C45 C46 N1 174.5(12) . . . . ?
O1 C26 C24 C23 -173.1(14) . . . . ?
O1 C26 C24 C1 -2(3) . . . . ?
O1 C26 C20 C21 172.6(13) . . . . ?
O1 C26 C20 C19 2(2) . . . . ?
O2 C25 C6 C5 178.0(16) . . . . ?
O2 C25 C6 C7 -8(3) . . . . ?
O2 C25 C2 C3 179.5(15) . . . . ?
O2 C25 C2 C1 7(3) . . . . ?
N1 C47 C48 C49 5(2) . . . . ?
N1 C47 C48 C53 -178.7(16) . . . . ?
O3 C62 C61 N2 -52.2(19) . . . 3_666 ?
O3 C28 C12 C11 -178.9(12) . . . . ?
O3 C28 C12 C13 -7.1(14) . . . . ?
O3 C28 C8 C7 -1.5(14) . . . . ?
O3 C28 C8 C9 178.9(12) . . . . ?
C47 N1 C46 C45 125.7(16) . . . . ?
C47 C48 C53 C52 -172.8(16) . . . . ?
C54 C59 C58 C57 1(3) . . . . ?
C54 C55 C56 O6 179.3(15) . . . . ?
C54 C55 C56 C57 -1(3) . . . . ?
C54 C51 C52 C53 175.0(17) . . . . ?
C45 O1 C26 C24 -103.8(17) . . . . ?
C45 O1 C26 C20 81.8(18) . . . . ?
C59 C54 C55 C56 0(3) . . . . ?
C59 C54 C51 C50 136.3(18) . . . . ?
C59 C54 C51 C52 -39(2) . . . . ?
C59 C58 C57 C56 -1(3) . . . . ?
C59 C58 C57 C60 -180.0(18) . . . . ?
C55 C54 C59 C58 0(3) . . . . ?
C55 C54 C51 C50 -40(2) . . . . ?
C55 C54 C51 C52 145.3(16) . . . . ?
C55 C56 C57 C58 1(3) . . . . ?
C55 C56 C57 C60 179.7(18) . . . . ?
C3 C4 C29 C30 121(2) . . . . ?
C3 C4 C29 C32 5(3) . . . . ?
C3 C4 C29 C31 -117(2) . . . . ?
C27 C18 C17 C16 0.0 . . . . ?
C27 C18 C19 C20 -74.4(16) . . . . ?
C27 C14 C13 C12 82.5(15) . . . . ?
C18 C27 C14 C15 0.0 . . . . ?
C18 C27 C14 C13 -177.6(11) . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C18 C17 C16 C37 172.8(15) . . . . ?
C18 C19 C20 C21 -58(2) . . . . ?
C18 C19 C20 C26 113.4(18) . . . . ?
C17 C18 C19 C20 98.8(15) . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C17 C16 C37 C39 99.8(18) . . . . ?
C17 C16 C37 C40 -19(2) . . . . ?
C17 C16 C37 C38 -142.1(16) . . . . ?
C16 C15 C14 C27 0.0 . . . . ?
C16 C15 C14 C13 177.5(12) . . . . ?
C15 C16 C37 C39 -87.4(16) . . . . ?
C15 C16 C37 C40 153.5(13) . . . . ?
C15 C16 C37 C38 31(2) . . . . ?
C15 C14 C13 C12 -95.0(14) . . . . ?
C14 C27 C18 C17 0.0 . . . . ?
C14 C27 C18 C19 173.4(12) . . . . ?
C23 C22 C41 C43 0(3) . . . . ?
C23 C22 C41 C42 126(2) . . . . ?
C23 C22 C41 C44 -120(2) . . . . ?
C23 C24 C1 C2 61(2) . . . . ?
C21 C22 C41 C43 171(2) . . . . ?
C21 C22 C41 C42 -63(3) . . . . ?
C21 C22 C41 C44 51(3) . . . . ?
C56 C57 C60 N2 8(3) . . . . ?
C26 O1 C45 C46 81.8(18) . . . . ?
C26 C24 C1 C2 -110(2) . . . . ?
C5 C4 C29 C30 -62(3) . . . . ?
C5 C4 C29 C32 -178(2) . . . . ?
C5 C4 C29 C31 60(3) . . . . ?
C22 C23 C24 C26 -1(3) . . . . ?
C22 C23 C24 C1 -173.3(17) . . . . ?
C22 C21 C20 C26 2(2) . . . . ?
C22 C21 C20 C19 174.2(15) . . . . ?
C46 N1 C47 C48 -177.1(14) . . . . ?
C24 C23 C22 C21 2(3) . . . . ?
C24 C23 C22 C41 172.5(18) . . . . ?
C24 C26 C20 C21 -1(3) . . . . ?
C24 C26 C20 C19 -172.3(16) . . . . ?
C24 C1 C2 C3 -99.6(18) . . . . ?
C24 C1 C2 C25 73(2) . . . . ?
C62 O3 C28 C12 -91.0(16) . . . . ?
C62 O3 C28 C8 90.1(15) . . . . ?
C50 C49 C48 C47 174.5(13) . . . . ?
C50 C49 C48 C53 -2(2) . . . . ?
C50 C51 C52 C53 0(3) . . . . ?
C58 C57 C60 N2 -174.0(19) . . . . ?
C49 C50 C51 C54 -173.4(15) . . . . ?
C49 C50 C51 C52 2(2) . . . . ?
C49 C48 C53 C52 4(3) . . . . ?
C19 C18 C17 C16 -173.1(12) . . . . ?
C28 O3 C62 C61 -154.2(15) . . . . ?
C28 C12 C11 C10 0.0 . . . . ?
C28 C12 C13 C14 -105.2(14) . . . . ?
C12 C28 C8 C7 179.6(14) . . . . ?
C12 C28 C8 C9 0.0 . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C12 C11 C10 C33 178.8(13) . . . . ?
C11 C12 C13 C14 66.8(15) . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C11 C10 C33 C35 72.1(16) . . . . ?
C11 C10 C33 C34 -169.4(13) . . . . ?
C11 C10 C33 C36 -46(2) . . . . ?
C10 C9 C8 C7 -179.7(13) . . . . ?
C10 C9 C8 C28 0.0 . . . . ?
C9 C10 C33 C35 -109.2(15) . . . . ?
C9 C10 C33 C34 9(2) . . . . ?
C9 C10 C33 C36 132.5(17) . . . . ?
C8 C7 C6 C5 101.3(19) . . . . ?
C8 C7 C6 C25 -73(2) . . . . ?
C8 C28 C12 C11 0.0 . . . . ?
C8 C28 C12 C13 171.8(12) . . . . ?
C51 C54 C59 C58 -176.5(16) . . . . ?
C51 C54 C55 C56 176.6(16) . . . . ?
C51 C50 C49 O5 178.8(14) . . . . ?
C51 C50 C49 C48 -1(2) . . . . ?
C51 C52 C53 C48 -2(3) . . . . ?
C4 C3 C2 C1 172.4(17) . . . . ?
C4 C3 C2 C25 0(3) . . . . ?
C4 C5 C6 C7 -168.7(19) . . . . ?
C4 C5 C6 C25 5(3) . . . . ?
C13 C12 C11 C10 -172.1(11) . . . . ?
C6 C5 C4 C3 -8(3) . . . . ?
C6 C5 C4 C29 175.0(18) . . . . ?
C6 C7 C8 C28 105.6(14) . . . . ?
C6 C7 C8 C9 -74.7(15) . . . . ?
C6 C25 C2 C3 -2(3) . . . . ?
C6 C25 C2 C1 -174.5(16) . . . . ?
C20 C21 C22 C23 -2(2) . . . . ?
C20 C21 C22 C41 -173.6(17) . . . . ?
C20 C26 C24 C23 1(3) . . . . ?
C20 C26 C24 C1 172.2(17) . . . . ?
C2 C3 C4 C5 5(3) . . . . ?
C2 C3 C4 C29 -177.7(17) . . . . ?
C2 C25 C6 C5 0(3) . . . . ?
C2 C25 C6 C7 173.7(17) . . . . ?
C61 N2 C60 C57 177(2) 3_666 . . . ?
C33 C10 C9 C8 -178.7(13) . . . . ?
C37 C16 C15 C14 -172.9(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '60.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '8.4 cm'
_STOE_detector_size_y            '10.6 cm'
_STOE_evaluation_integration_A   9.5
_STOE_evaluation_integration_B   2.0
_STOE_evaluation_integration_EMS 0.029
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 6
_STOE_evaluation_LANA_BOS_l_odd_max 3
_STOE_evaluation_LANA_completeness 96.9
_STOE_evaluation_LANA_DXS_max_order -
_STOE_evaluation_LANA_DYS_max_order -
_STOE_evaluation_LANA_FS_max_order 8
_STOE_evaluation_LANA_max_2theta_available 101.4
_STOE_evaluation_LANA_max_2theta_desired 101.4
_STOE_evaluation_LANA_mean_redundancy 4.2
_STOE_evaluation_LANA_number_refls_after_OR 25641
_STOE_evaluation_LANA_number_refls_outliers 5916
_STOE_evaluation_LANA_number_refls_total 31557
_STOE_evaluation_LANA_number_refls_unique 6043
_STOE_evaluation_LANA_number_refls_written 25641
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          12.0   22.6   33.2   43.8   54.4   65.0   75.6   86.2   96.8
#----------------------------------------------------------------------------
<Resolution>    6.64   3.79   2.58   2.04   1.68   1.43   1.26   1.13   1.04
N(total)         101    389   1423   3859   5427   6082   5905   4889   3482
<Redundancy>     2.0    2.3    3.7    6.2    6.1    5.5    4.4    3.2    2.7
Complet. [%%]    95.5   97.9   99.7  100.0  100.0  100.0  100.0   99.4   86.0
<I/sigma>      142.8   54.3   19.4   11.6    6.1    3.0    1.6    0.9    0.5
R(int)         0.017  0.022  0.036  0.050  0.085  0.167  0.264  0.360  0.460
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     SV-1699
_STOE_measurement_max_exposure_per_frame '45.0 s'
_STOE_measurement_mean_exposure_per_frame '44.8 s'
_STOE_measurement_min_exposure_per_frame '25.0 s'
_STOE_measurement_total_exposure_time '16.4 h'
_STOE_measurement_total_frame_number 1315
_STOE_measurement_total_run_number 35
_STOE_measurement_tube_power     '30.0 W'
_vrf_PLAT234_sv-1699             
;
PROBLEM: Large Hirshfeld Difference C7 --C8 . 0.26 Ang.
RESPONSE: This is a result of the low data quality.
;
_vrf_PLAT242_sv-1699             
;
PROBLEM: Low 'MainMol' Ueq as Compared to Neighbors of C37 Check
RESPONSE: The Low 'MainMol' is related to the high thermal parameters of the 
rotating t-butyl methyl groups.
;
_vrf_PLAT342_sv-1699             
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02948 Ang.
RESPONSE: This is a result of the low data quality.
;
_vrf_PLAT420_sv-1699             
;
PROBLEM: D-H Bond Without Acceptor O7 --H7B . Please Check
RESPONSE: The position of the hydrogen atoms are calculated and cannot be
determined due to the low data quality.
;
_vrf_PLAT430_sv-1699             
;
PROBLEM: Short Inter D...A Contact O6 ..N3 . 2.73 Ang.
RESPONSE: This is related to some disordered acetonitrile solvent molecule and 
cannot be solved due to the low data quality. This solution gave the best fit 
to the present data.
;
# start Validation Reply Form
_vrf_THETM01_sv-1699             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: All efforts resulted in crystals of moderate quality. This results in low intensity at high theta angles. 
;
####################################################################### 
# 
# 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_sv-1692
_database_code_depnum_ccdc_archive 'CCDC 2410730'
loop_
_audit_author_name
_audit_author_address
'Martin Boerner'
;Universitaet Leipzig
Germany
;
_audit_update_record             
;
2024-12-16 deposited with the CCDC.	2025-01-14 downloaded from the CCDC.
;
_audit_creation_date             2024-11-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C124 H142 La2 N4 O14, 2(O)'
_chemical_formula_sum            'C124 H146 La2 N4 O16'
_chemical_formula_weight         2226.26
_chemical_melting_point          ?
# start Validation Reply Form
_vrf_RINTA01_sv-1692             
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: All attempts to grow single crystals resulted in 
material of very low quality. The resulting structure should 
only serve to confirm atom connectivity.
;
_vrf_THETM01_sv-1692             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: This is a result of the low crystal quality. The 
resulting structure should only serve to 
confirm atom connectivity.
;
_vrf_PLAT020_sv-1692             
;
PROBLEM: The Value of Rint is Greater Than 0.12 ......... 0.260 Report
RESPONSE: This is a result of the low crystal quality. The 
resulting structure should only serve to 
confirm atom connectivity.
;
_vrf_PLAT201_sv-1692             
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 62 Report
RESPONSE: This is a result of the low crystal quality. The 
resulting structure should only serve to 
confirm atom connectivity.
;
_vrf_PLAT413_sv-1692             
;
PROBLEM: Short Inter XH3 .. XHn H30A ..H39B . 1.89 Ang.
RESPONSE: Hydrogen atoms are set on calculated positions. The 
low data quality does not allow to refine the positions on 
electron density. 
;
_vrf_PLAT026_sv-1692             
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 30% Check
RESPONSE: This is a result of the low crystal quality. The 
resulting structure should only serve to 
confirm atom connectivity.
;
_vrf_PLAT084_sv-1692             
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.44 Report
RESPONSE: This is a result of the low crystal quality. The 
resulting structure should only serve to 
confirm atom connectivity.
;
_vrf_PLAT342_sv-1692             
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.04769 Ang.
RESPONSE: This is a result of the low crystal quality. The 
resulting structure should only serve to 
confirm atom connectivity.
;
_vrf_PLAT430_sv-1692             
;
PROBLEM: Short Inter D...A Contact O7 ..O8A . 2.81 Ang.
RESPONSE: This contact is related to a disordered solvent 
water molecule. The low data quality does not allow to 
give accurate positions of free water molecules. 
The calculated model gave the best fit to the data.
;
# end Validation Reply Form

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.283(2)
_cell_length_b                   13.1277(7)
_cell_length_c                   21.396(2)
_cell_angle_alpha                90
_cell_angle_beta                 115.459(7)
_cell_angle_gamma                90
_cell_volume                     5904.7(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6722
_cell_measurement_temperature    180
_cell_measurement_theta_max      43.21
_cell_measurement_theta_min      3.97
_shelx_estimated_absorpt_T_max   0.869
_shelx_estimated_absorpt_T_min   0.726
_exptl_absorpt_coefficient_mu    6.009
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.057
_exptl_crystal_size_mid          0.029
_exptl_crystal_size_min          0.024
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2596
_diffrn_reflns_av_unetI/netI     0.1804
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            35888
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        54.999
_diffrn_reflns_theta_max         54.999
_diffrn_reflns_theta_min         3.970
_diffrn_ambient_temperature      180
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
 2216 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2209
_reflns_number_total             7414
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 2.0.2 (STOE, 2024)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.194.0 (STOE, 2023)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.18.0 (STOE, 2024)
X-Area LANA 2.8.4 (STOE, 2024)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.4, Darmstadt 2024
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         7414
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.3109
_refine_ls_R_factor_gt           0.1317
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3137
_refine_ls_wR_factor_ref         0.4352
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C37-C38 \\sim C37-C40 \\sim C37-C39
 with sigma of 0.02
 C41-C42 \\sim C41-C43 \\sim C41-C44
 with sigma of 0.02
 C42-C43 \\sim C42-C44 \\sim C43-C44
 with sigma of 0.02
 C38-C39 \\sim C38-C40 \\sim C39-C40
 with sigma of 0.02
3. Others
 Fixed Sof: O8(0.5) O8A(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B), C13(H13A,H13B), C19(H19A,H19B), C45(H45A,H45B),
 C46(H46A,H46B), C61(H61A,H61B), C62(H62A,H62B)
4.b Me refined with everything fixed:
 C31(H31A,H31B,H31C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C11(H11), C21(H21), C23(H23), C17(H17), C15(H15),
 C47(H47), C50(H50), C52(H52), C53(H53), C55(H55), C58(H58), C59(H59), C60(H60)
4.d Fitted hexagon refined as free rotating group:
 C27(C18,C17,C16,C15,C14)
4.e Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C)
4.f Idealised tetrahedral OH refined as rotating group:
 O5(H5A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7513(14) 0.567(2) 0.2945(15) 0.162(10) Uiso 1 1 d . . . . .
H1A H 0.772804 0.629376 0.319817 0.195 Uiso 1 1 calc R U . . .
H1B H 0.705973 0.571025 0.285364 0.195 Uiso 1 1 calc R U . . .
C2 C 0.7563(13) 0.563(2) 0.2283(15) 0.136(9) Uiso 1 1 d . . . . .
C3 C 0.8096(14) 0.615(2) 0.2164(16) 0.166(11) Uiso 1 1 d . . . . .
H3 H 0.837820 0.660757 0.250262 0.199 Uiso 1 1 calc R U . . .
C4 C 0.8163(13) 0.597(2) 0.1569(15) 0.130(9) Uiso 1 1 d . . . . .
C5 C 0.7744(14) 0.545(2) 0.1018(16) 0.162(10) Uiso 1 1 d . . . . .
H5 H 0.776784 0.544471 0.058558 0.195 Uiso 1 1 calc R U . . .
C6 C 0.7234(15) 0.487(2) 0.1130(17) 0.167(11) Uiso 1 1 d . . . . .
C7 C 0.6861(15) 0.411(3) 0.0569(16) 0.184(12) Uiso 1 1 d . . . . .
H7A H 0.640189 0.417986 0.044782 0.220 Uiso 1 1 calc R U . . .
H7B H 0.692440 0.425767 0.014896 0.220 Uiso 1 1 calc R U . . .
C8 C 0.7065(17) 0.308(3) 0.0798(16) 0.172(12) Uiso 1 1 d . . . . .
C9 C 0.7693(16) 0.271(3) 0.0869(15) 0.184(12) Uiso 1 1 d . . . . .
H9 H 0.793892 0.316764 0.073691 0.221 Uiso 1 1 calc R U . . .
C10 C 0.7960(16) 0.173(3) 0.1121(16) 0.169(11) Uiso 1 1 d . . . . .
C11 C 0.7642(17) 0.106(3) 0.1382(17) 0.194(13) Uiso 1 1 d . . . . .
H11 H 0.782236 0.041813 0.157624 0.233 Uiso 1 1 calc R U . . .
C12 C 0.7030(16) 0.137(3) 0.1343(17) 0.172(11) Uiso 1 1 d . . . . .
C13 C 0.6764(14) 0.063(2) 0.1702(14) 0.173(11) Uiso 1 1 d . . . . .
H13A H 0.632428 0.083359 0.160432 0.208 Uiso 1 1 calc R U . . .
H13B H 0.674793 -0.006029 0.150978 0.208 Uiso 1 1 calc R U . . .
C19 C 0.7385(13) 0.226(2) 0.4010(13) 0.156(10) Uiso 1 1 d . . . . .
H19A H 0.761200 0.208577 0.450655 0.188 Uiso 1 1 calc R U . . .
H19B H 0.693865 0.243221 0.390539 0.188 Uiso 1 1 calc R U . . .
C20 C 0.7712(14) 0.317(2) 0.3835(15) 0.146(10) Uiso 1 1 d . . . . .
C21 C 0.8402(14) 0.298(2) 0.4081(14) 0.160(10) Uiso 1 1 d . . . . .
H21 H 0.861267 0.239812 0.434037 0.192 Uiso 1 1 calc R U . . .
C22 C 0.8727(14) 0.380(2) 0.3878(15) 0.147(10) Uiso 1 1 d . . . . .
C23 C 0.8445(14) 0.459(2) 0.3545(14) 0.155(10) Uiso 1 1 d . . . . .
H23 H 0.867937 0.506500 0.341205 0.186 Uiso 1 1 calc R U . . .
C24 C 0.7798(13) 0.479(2) 0.3364(14) 0.136(9) Uiso 1 1 d . . . . .
C25 C 0.7204(14) 0.505(2) 0.1785(16) 0.142(9) Uiso 1 1 d . . . . .
C26 C 0.7495(16) 0.406(3) 0.3540(15) 0.147(10) Uiso 1 1 d . . . . .
C27 C 0.7061(9) 0.1377(16) 0.2858(13) 0.193(15) Uiso 1 1 d G . . . .
C18 C 0.7408(11) 0.1394(15) 0.3574(13) 0.151(10) Uiso 1 1 d G . . . .
C17 C 0.7853(10) 0.0637(19) 0.3903(8) 0.183(12) Uiso 1 1 d G . . . .
H17 H 0.808973 0.064892 0.439177 0.220 Uiso 1 1 calc R U . . .
C16 C 0.7952(9) -0.0137(15) 0.3517(13) 0.194(13) Uiso 1 1 d G . . . .
C15 C 0.7606(11) -0.0154(15) 0.2802(12) 0.164(11) Uiso 1 1 d G . . . .
H15 H 0.767371 -0.068286 0.253777 0.197 Uiso 1 1 calc R U . . .
C14 C 0.7160(9) 0.060(2) 0.2472(8) 0.162(10) Uiso 1 1 d G . . . .
C28 C 0.6798(16) 0.234(3) 0.1067(16) 0.164(11) Uiso 1 1 d . . . . .
C29 C 0.8772(18) 0.659(3) 0.155(2) 0.194(13) Uiso 1 1 d . . . . .
C30 C 0.8499(17) 0.713(3) 0.0888(19) 0.234(16) Uiso 1 1 d . . . . .
H30A H 0.866957 0.685041 0.057837 0.352 Uiso 1 1 calc R U . . .
H30B H 0.860961 0.785764 0.096753 0.352 Uiso 1 1 calc R U . . .
H30C H 0.803558 0.705785 0.067578 0.352 Uiso 1 1 calc R U . . .
C31 C 0.918(2) 0.705(4) 0.217(3) 0.268(19) Uiso 1 1 d . . . . .
H31A H 0.956049 0.730279 0.213397 0.402 Uiso 1 1 calc . U . . .
H31B H 0.930553 0.655039 0.254723 0.402 Uiso 1 1 calc . U . . .
H31C H 0.896111 0.762129 0.227125 0.402 Uiso 1 1 calc . U . . .
C32 C 0.9136(15) 0.562(2) 0.1405(15) 0.197(13) Uiso 1 1 d . . . . .
H32A H 0.909563 0.502796 0.166232 0.296 Uiso 1 1 calc R U . . .
H32B H 0.958663 0.578467 0.155861 0.296 Uiso 1 1 calc R U . . .
H32C H 0.894348 0.546477 0.090903 0.296 Uiso 1 1 calc R U . . .
C33 C 0.8630(16) 0.139(3) 0.1165(17) 0.170(11) Uiso 1 1 d . . . . .
C34 C 0.8950(14) 0.228(2) 0.0973(14) 0.180(12) Uiso 1 1 d . . . . .
H34A H 0.934168 0.203434 0.095692 0.269 Uiso 1 1 calc R U . . .
H34B H 0.905285 0.281728 0.131995 0.269 Uiso 1 1 calc R U . . .
H34C H 0.866106 0.254363 0.051774 0.269 Uiso 1 1 calc R U . . .
C35 C 0.8431(14) 0.056(2) 0.0603(16) 0.197(13) Uiso 1 1 d . . . . .
H35A H 0.818012 0.086189 0.014811 0.296 Uiso 1 1 calc R U . . .
H35B H 0.817403 0.004207 0.069879 0.296 Uiso 1 1 calc R U . . .
H35C H 0.881175 0.023518 0.060620 0.296 Uiso 1 1 calc R U . . .
C36 C 0.901(2) 0.089(3) 0.186(2) 0.27(2) Uiso 1 1 d . . . . .
H36A H 0.940979 0.061891 0.186840 0.405 Uiso 1 1 calc . U . . .
H36B H 0.876514 0.032440 0.192124 0.405 Uiso 1 1 calc . U . . .
H36C H 0.910982 0.138438 0.223007 0.405 Uiso 1 1 calc . U . . .
C37 C 0.849(2) -0.096(3) 0.385(2) 0.27(2) Uiso 1 1 d D . . . .
C38 C 0.867(3) -0.147(4) 0.334(3) 0.39(3) Uiso 1 1 d D . . . .
H38A H 0.896328 -0.203805 0.356725 0.590 Uiso 1 1 calc . U . . .
H38B H 0.888711 -0.098112 0.316651 0.590 Uiso 1 1 calc . U . . .
H38C H 0.829100 -0.173088 0.295678 0.590 Uiso 1 1 calc . U . . .
C39 C 0.816(2) -0.169(4) 0.412(3) 0.38(3) Uiso 1 1 d D . . . .
H39A H 0.775998 -0.139892 0.407677 0.576 Uiso 1 1 calc R U . . .
H39B H 0.843421 -0.183389 0.461438 0.576 Uiso 1 1 calc R U . . .
H39C H 0.808020 -0.233057 0.386090 0.576 Uiso 1 1 calc R U . . .
C40 C 0.9060(17) -0.051(3) 0.4433(18) 0.244(17) Uiso 1 1 d D . . . .
H40A H 0.909707 0.021220 0.433703 0.367 Uiso 1 1 calc R U . . .
H40B H 0.944424 -0.087221 0.447953 0.367 Uiso 1 1 calc R U . . .
H40C H 0.901207 -0.057045 0.486462 0.367 Uiso 1 1 calc R U . . .
C41 C 0.9436(19) 0.337(2) 0.3972(15) 0.210(15) Uiso 1 1 d D . . . .
C42 C 0.938(2) 0.242(3) 0.3585(19) 0.34(3) Uiso 1 1 d D . . . .
H42A H 0.967428 0.190767 0.389169 0.509 Uiso 1 1 calc R U . . .
H42B H 0.948347 0.254946 0.319477 0.509 Uiso 1 1 calc R U . . .
H42C H 0.894292 0.215975 0.341115 0.509 Uiso 1 1 calc R U . . .
C43 C 0.981(2) 0.321(3) 0.4715(18) 0.27(2) Uiso 1 1 d D . . . .
H43A H 0.953014 0.298832 0.492320 0.407 Uiso 1 1 calc R U . . .
H43B H 1.002126 0.384584 0.492985 0.407 Uiso 1 1 calc R U . . .
H43C H 1.013305 0.268177 0.478911 0.407 Uiso 1 1 calc R U . . .
C44 C 0.9732(19) 0.416(3) 0.3716(18) 0.27(2) Uiso 1 1 d D . . . .
H44A H 1.015542 0.393024 0.378309 0.410 Uiso 1 1 calc R U . . .
H44B H 0.976961 0.478962 0.397373 0.410 Uiso 1 1 calc R U . . .
H44C H 0.946663 0.427502 0.322278 0.410 Uiso 1 1 calc R U . . .
C45 C 0.6619(13) 0.453(2) 0.3805(14) 0.155(10) Uiso 1 1 d . . . . .
H45A H 0.690471 0.422205 0.425505 0.187 Uiso 1 1 calc R U . . .
H45B H 0.618230 0.428776 0.369008 0.187 Uiso 1 1 calc R U . . .
C46 C 0.6636(13) 0.573(2) 0.3892(14) 0.148(9) Uiso 1 1 d . . . . .
H46A H 0.707824 0.598491 0.408588 0.177 Uiso 1 1 calc R U . . .
H46B H 0.638516 0.606560 0.344279 0.177 Uiso 1 1 calc R U . . .
C47 C 0.6682(13) 0.637(2) 0.4947(15) 0.131(9) Uiso 1 1 d . . . . .
H47 H 0.710032 0.657481 0.503115 0.157 Uiso 1 1 calc R U . . .
C48 C 0.6459(11) 0.6629(18) 0.5473(13) 0.117(7) Uiso 1 1 d . . . . .
C49 C 0.5842(14) 0.610(2) 0.5354(16) 0.132(10) Uiso 1 1 d . . . . .
C50 C 0.5689(12) 0.6262(17) 0.5913(14) 0.120(8) Uiso 1 1 d . . . . .
H50 H 0.530830 0.595273 0.588066 0.144 Uiso 1 1 calc R U . . .
C51 C 0.6007(13) 0.678(2) 0.6464(16) 0.138(9) Uiso 1 1 d . . . . .
C52 C 0.6596(13) 0.724(2) 0.6550(14) 0.144(9) Uiso 1 1 d . . . . .
H52 H 0.684370 0.761244 0.695896 0.172 Uiso 1 1 calc R U . . .
C53 C 0.6796(13) 0.714(2) 0.6038(15) 0.147(9) Uiso 1 1 d . . . . .
H53 H 0.718429 0.744755 0.609409 0.176 Uiso 1 1 calc R U . . .
C54 C 0.5917(15) 0.681(2) 0.7096(17) 0.154(10) Uiso 1 1 d . . . . .
C55 C 0.5228(15) 0.694(2) 0.6948(16) 0.166(11) Uiso 1 1 d . . . . .
H55 H 0.490872 0.704589 0.649130 0.199 Uiso 1 1 calc R U . . .
C56 C 0.5070(16) 0.689(2) 0.7551(18) 0.154(10) Uiso 1 1 d . . . . .
C57 C 0.5512(14) 0.680(2) 0.8197(16) 0.143(10) Uiso 1 1 d . . . . .
C58 C 0.6194(15) 0.672(2) 0.8392(16) 0.159(11) Uiso 1 1 d . . . . .
H58 H 0.650936 0.664032 0.885455 0.191 Uiso 1 1 calc R U . . .
C59 C 0.6326(14) 0.6762(19) 0.7808(16) 0.148(10) Uiso 1 1 d . . . . .
H59 H 0.676618 0.675848 0.791272 0.177 Uiso 1 1 calc R U . . .
C60 C 0.5425(17) 0.680(2) 0.8863(18) 0.178(12) Uiso 1 1 d . . . . .
H60 H 0.578251 0.683564 0.930114 0.213 Uiso 1 1 calc R U . . .
C61 C 0.5139(16) 0.324(2) 0.0449(17) 0.177(12) Uiso 1 1 d . . . . .
H61A H 0.471100 0.303960 0.010106 0.212 Uiso 1 1 calc R U . . .
H61B H 0.524098 0.392282 0.032537 0.212 Uiso 1 1 calc R U . . .
C62 C 0.5639(13) 0.246(2) 0.0474(14) 0.147(10) Uiso 1 1 d . . . . .
H62A H 0.549146 0.175437 0.048964 0.177 Uiso 1 1 calc R U . . .
H62B H 0.573185 0.252555 0.006602 0.177 Uiso 1 1 calc R U . . .
La1 La 0.61682(7) 0.34965(15) 0.21211(10) 0.1366(9) Uani 1 1 d . . . . .
N1 N 0.6348(11) 0.5891(16) 0.4377(13) 0.146(8) Uani 1 1 d . . . . .
N2 N 0.4838(10) 0.674(2) 0.8817(15) 0.194(11) Uani 1 1 d . . . . .
O1 O 0.6806(9) 0.4154(15) 0.3277(10) 0.168(7) Uani 1 1 d . . . . .
O2 O 0.6699(8) 0.4507(14) 0.1825(10) 0.166(7) Uani 1 1 d . . . . .
O3 O 0.6199(9) 0.2699(16) 0.1109(10) 0.168(7) Uani 1 1 d . . . . .
O4 O 0.6644(10) 0.2218(17) 0.2530(11) 0.188(9) Uani 1 1 d . . . . .
O5 O 0.5505(8) 0.5602(18) 0.4786(11) 0.162(7) Uani 1 1 d . . . . .
H5A H 0.573299 0.546335 0.458118 0.243 Uiso 1 1 calc R U . . .
O6 O 0.4445(7) 0.7004(15) 0.7388(10) 0.162(7) Uani 1 1 d . . . . .
O7 O 0.5616(8) 0.5074(16) 0.2094(10) 0.181(8) Uani 1 1 d . . . . .
O8 O 0.431(2) 0.591(3) 0.189(3) 0.177(17) Uiso 0.5 1 d . . P A 1
O8A O 0.461(2) 0.575(4) 0.238(3) 0.205(19) Uiso 0.5 1 d . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.47(3) . ?
C1 C24 1.43(3) . ?
C2 C3 1.54(3) . ?
C2 C25 1.28(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.37(3) . ?
C4 C5 1.35(3) . ?
C4 C29 1.65(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.51(3) . ?
C6 C7 1.51(4) . ?
C6 C25 1.45(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.45(4) . ?
C8 C9 1.48(4) . ?
C8 C28 1.41(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.43(4) . ?
C10 C11 1.42(4) . ?
C10 C33 1.58(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.45(4) . ?
C12 C13 1.53(4) . ?
C12 C28 1.40(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.50(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.55(3) . ?
C19 C18 1.49(3) . ?
C20 C21 1.48(3) . ?
C20 C26 1.31(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.49(3) . ?
C22 C23 1.27(3) . ?
C22 C41 1.68(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.41(3) . ?
C24 C26 1.34(3) . ?
C25 O2 1.41(3) . ?
C26 O1 1.46(3) . ?
C27 C18 1.3900 . ?
C27 C14 1.3900 . ?
C27 O4 1.44(3) . ?
C18 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C16 C15 1.3900 . ?
C16 C37 1.58(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.3900 . ?
C28 O3 1.51(3) . ?
C29 C30 1.46(4) . ?
C29 C31 1.40(5) . ?
C29 C32 1.63(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
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 C34 1.53(4) . ?
C33 C35 1.55(4) . ?
C33 C36 1.52(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
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 C38 1.49(3) . ?
C37 C39 1.50(3) . ?
C37 C40 1.49(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.47(3) . ?
C41 C43 1.46(3) . ?
C41 C44 1.47(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.58(3) . ?
C45 O1 1.46(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 N1 1.47(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.47(3) . ?
C47 N1 1.30(3) . ?
C48 C49 1.51(3) . ?
C48 C53 1.31(3) . ?
C49 C50 1.40(3) . ?
C49 O5 1.31(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.28(3) . ?
C51 C52 1.44(3) . ?
C51 C54 1.46(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.37(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.51(4) . ?
C54 C59 1.41(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.49(4) . ?
C56 C57 1.33(3) . ?
C56 O6 1.35(3) . ?
C57 C58 1.46(3) . ?
C57 C60 1.52(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.41(3) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C60 N2 1.33(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.54(3) . ?
C61 N2 1.55(3) 3_666 ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 O3 1.46(3) . ?
La1 N2 2.36(2) 3_666 ?
La1 O1 2.431(18) . ?
La1 O2 2.088(16) . ?
La1 O3 2.43(2) . ?
La1 O4 1.99(3) . ?
La1 O6 2.204(15) 3_666 ?
La1 O7 2.424(19) . ?
O5 H5A 0.8400 . ?

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
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
C24 C1 H1A 109.3 . . ?
C24 C1 H1B 109.3 . . ?
C24 C1 C2 111(3) . . ?
C1 C2 C3 123(3) . . ?
C25 C2 C1 122(3) . . ?
C25 C2 C3 114(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 120(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C29 112(3) . . ?
C5 C4 C3 125(3) . . ?
C5 C4 C29 122(3) . . ?
C4 C5 H5 122.0 . . ?
C4 C5 C6 116(3) . . ?
C6 C5 H5 122.0 . . ?
C5 C6 C7 115(3) . . ?
C25 C6 C5 116(3) . . ?
C25 C6 C7 129(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 C6 111(3) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C7 C8 C9 120(3) . . ?
C28 C8 C7 130(4) . . ?
C28 C8 C9 109(3) . . ?
C8 C9 H9 117.3 . . ?
C10 C9 C8 125(4) . . ?
C10 C9 H9 117.3 . . ?
C9 C10 C33 122(3) . . ?
C11 C10 C9 120(3) . . ?
C11 C10 C33 118(3) . . ?
C10 C11 H11 121.1 . . ?
C10 C11 C12 118(3) . . ?
C12 C11 H11 121.1 . . ?
C11 C12 C13 113(3) . . ?
C28 C12 C11 118(3) . . ?
C28 C12 C13 128(3) . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 C12 112(2) . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H19A C19 H19B 108.6 . . ?
C20 C19 H19A 110.4 . . ?
C20 C19 H19B 110.4 . . ?
C18 C19 H19A 110.4 . . ?
C18 C19 H19B 110.4 . . ?
C18 C19 C20 107(2) . . ?
C21 C20 C19 111(3) . . ?
C26 C20 C19 132(3) . . ?
C26 C20 C21 117(3) . . ?
C20 C21 H21 123.7 . . ?
C20 C21 C22 113(3) . . ?
C22 C21 H21 123.7 . . ?
C21 C22 C41 108(3) . . ?
C23 C22 C21 123(3) . . ?
C23 C22 C41 126(3) . . ?
C22 C23 H23 118.5 . . ?
C22 C23 C24 123(3) . . ?
C24 C23 H23 118.5 . . ?
C23 C24 C1 118(3) . . ?
C26 C24 C1 127(3) . . ?
C26 C24 C23 114(3) . . ?
C2 C25 C6 128(3) . . ?
C2 C25 O2 121(3) . . ?
O2 C25 C6 111(3) . . ?
C20 C26 C24 129(3) . . ?
C20 C26 O1 113(3) . . ?
C24 C26 O1 117(3) . . ?
C18 C27 C14 120.0 . . ?
C18 C27 O4 118(2) . . ?
C14 C27 O4 121(2) . . ?
C27 C18 C19 123(2) . . ?
C27 C18 C17 120.0 . . ?
C17 C18 C19 117(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 C37 122(2) . . ?
C15 C16 C17 120.0 . . ?
C15 C16 C37 118(2) . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C27 C14 C13 117(2) . . ?
C15 C14 C13 123(2) . . ?
C15 C14 C27 120.0 . . ?
C8 C28 O3 113(3) . . ?
C12 C28 C8 130(4) . . ?
C12 C28 O3 117(3) . . ?
C30 C29 C4 104(3) . . ?
C30 C29 C32 104(3) . . ?
C31 C29 C4 115(4) . . ?
C31 C29 C30 123(4) . . ?
C31 C29 C32 109(4) . . ?
C32 C29 C4 98(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C10 111(3) . . ?
C34 C33 C35 110(3) . . ?
C35 C33 C10 101(3) . . ?
C36 C33 C10 109(3) . . ?
C36 C33 C34 117(3) . . ?
C36 C33 C35 107(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C16 113(4) . . ?
C38 C37 C39 110(3) . . ?
C38 C37 C40 111(3) . . ?
C39 C37 C16 100(4) . . ?
C40 C37 C16 111(3) . . ?
C40 C37 C39 110(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C22 112(3) . . ?
C42 C41 C44 109(2) . . ?
C43 C41 C22 106(3) . . ?
C43 C41 C42 111(2) . . ?
C43 C41 C44 110(2) . . ?
C44 C41 C22 108(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
H45A C45 H45B 107.5 . . ?
C46 C45 H45A 108.5 . . ?
C46 C45 H45B 108.5 . . ?
O1 C45 H45A 108.5 . . ?
O1 C45 H45B 108.5 . . ?
O1 C45 C46 115(2) . . ?
C45 C46 H46A 111.1 . . ?
C45 C46 H46B 111.1 . . ?
H46A C46 H46B 109.0 . . ?
N1 C46 C45 103(2) . . ?
N1 C46 H46A 111.1 . . ?
N1 C46 H46B 111.1 . . ?
C48 C47 H47 117.7 . . ?
N1 C47 H47 117.7 . . ?
N1 C47 C48 125(3) . . ?
C47 C48 C49 113(2) . . ?
C53 C48 C47 124(3) . . ?
C53 C48 C49 123(3) . . ?
C50 C49 C48 111(3) . . ?
O5 C49 C48 122(3) . . ?
O5 C49 C50 127(3) . . ?
C49 C50 H50 116.4 . . ?
C51 C50 C49 127(3) . . ?
C51 C50 H50 116.4 . . ?
C50 C51 C52 119(3) . . ?
C50 C51 C54 128(3) . . ?
C52 C51 C54 112(3) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 C51 119(3) . . ?
C53 C52 H52 120.3 . . ?
C48 C53 C52 121(3) . . ?
C48 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C51 C54 C55 112(3) . . ?
C59 C54 C51 135(3) . . ?
C59 C54 C55 113(3) . . ?
C54 C55 H55 121.6 . . ?
C56 C55 C54 117(3) . . ?
C56 C55 H55 121.6 . . ?
C57 C56 C55 123(3) . . ?
C57 C56 O6 123(3) . . ?
O6 C56 C55 114(3) . . ?
C56 C57 C58 124(3) . . ?
C56 C57 C60 128(3) . . ?
C58 C57 C60 107(3) . . ?
C57 C58 H58 124.2 . . ?
C59 C58 C57 112(3) . . ?
C59 C58 H58 124.2 . . ?
C54 C59 C58 131(3) . . ?
C54 C59 H59 114.5 . . ?
C58 C59 H59 114.5 . . ?
C57 C60 H60 120.8 . . ?
N2 C60 C57 118(3) . . ?
N2 C60 H60 120.8 . . ?
H61A C61 H61B 108.7 . . ?
C62 C61 H61A 110.5 . . ?
C62 C61 H61B 110.5 . . ?
C62 C61 N2 106(2) . 3_666 ?
N2 C61 H61A 110.5 3_666 . ?
N2 C61 H61B 110.5 3_666 . ?
C61 C62 H62A 110.9 . . ?
C61 C62 H62B 110.9 . . ?
H62A C62 H62B 108.9 . . ?
O3 C62 C61 104(2) . . ?
O3 C62 H62A 110.9 . . ?
O3 C62 H62B 110.9 . . ?
N2 La1 O1 149.5(8) 3_666 . ?
N2 La1 O3 65.4(8) 3_666 . ?
N2 La1 O7 76.8(8) 3_666 . ?
O1 La1 O3 145.0(6) . . ?
O2 La1 N2 109.1(8) . 3_666 ?
O2 La1 O1 84.3(7) . . ?
O2 La1 O3 75.9(7) . . ?
O2 La1 O6 157.3(7) . 3_666 ?
O2 La1 O7 80.0(7) . . ?
O4 La1 N2 115.0(8) . 3_666 ?
O4 La1 O1 82.6(7) . . ?
O4 La1 O2 112.2(7) . . ?
O4 La1 O3 78.7(7) . . ?
O4 La1 O6 83.8(7) . 3_666 ?
O4 La1 O7 156.7(7) . . ?
O6 La1 N2 75.9(8) 3_666 3_666 ?
O6 La1 O1 81.9(7) 3_666 . ?
O6 La1 O3 124.6(7) 3_666 . ?
O6 La1 O7 79.7(7) 3_666 . ?
O7 La1 O1 78.9(6) . . ?
O7 La1 O3 124.3(7) . . ?
C47 N1 C46 118(2) . . ?
C60 N2 C61 110(3) . 3_666 ?
C60 N2 La1 133(2) . 3_666 ?
C61 N2 La1 117.0(16) 3_666 3_666 ?
C26 O1 La1 116.8(15) . . ?
C45 O1 C26 112(2) . . ?
C45 O1 La1 130.7(16) . . ?
C25 O2 La1 163.4(18) . . ?
C28 O3 La1 124.7(16) . . ?
C62 O3 C28 111(2) . . ?
C62 O3 La1 124.5(15) . . ?
C27 O4 La1 172.5(15) . . ?
C49 O5 H5A 109.5 . . ?
C56 O6 La1 134(2) . 3_666 ?

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
C1 C2 C3 C4 171(3) . . . . ?
C1 C2 C25 C6 -175(3) . . . . ?
C1 C2 C25 O2 6(5) . . . . ?
C1 C24 C26 C20 169(3) . . . . ?
C1 C24 C26 O1 0(5) . . . . ?
C2 C1 C24 C23 58(4) . . . . ?
C2 C1 C24 C26 -113(3) . . . . ?
C2 C3 C4 C5 9(4) . . . . ?
C2 C3 C4 C29 -179(2) . . . . ?
C2 C25 O2 La1 -64(8) . . . . ?
C3 C2 C25 C6 -2(5) . . . . ?
C3 C2 C25 O2 179(2) . . . . ?
C3 C4 C5 C6 -12(4) . . . . ?
C3 C4 C29 C30 -127(3) . . . . ?
C3 C4 C29 C31 11(5) . . . . ?
C3 C4 C29 C32 126(3) . . . . ?
C4 C5 C6 C7 -167(3) . . . . ?
C4 C5 C6 C25 8(4) . . . . ?
C5 C4 C29 C30 45(4) . . . . ?
C5 C4 C29 C31 -177(3) . . . . ?
C5 C4 C29 C32 -62(3) . . . . ?
C5 C6 C7 C8 104(3) . . . . ?
C5 C6 C25 C2 -1(5) . . . . ?
C5 C6 C25 O2 178(2) . . . . ?
C6 C7 C8 C9 -72(4) . . . . ?
C6 C7 C8 C28 99(4) . . . . ?
C6 C25 O2 La1 117(6) . . . . ?
C7 C6 C25 C2 173(3) . . . . ?
C7 C6 C25 O2 -8(4) . . . . ?
C7 C8 C9 C10 177(3) . . . . ?
C7 C8 C28 C12 -174(3) . . . . ?
C7 C8 C28 O3 1(5) . . . . ?
C8 C9 C10 C11 -6(5) . . . . ?
C8 C9 C10 C33 179(3) . . . . ?
C8 C28 O3 C62 90(3) . . . . ?
C8 C28 O3 La1 -92(3) . . . . ?
C9 C8 C28 C12 -2(5) . . . . ?
C9 C8 C28 O3 172(2) . . . . ?
C9 C10 C11 C12 4(5) . . . . ?
C9 C10 C33 C34 5(4) . . . . ?
C9 C10 C33 C35 -112(3) . . . . ?
C9 C10 C33 C36 135(3) . . . . ?
C10 C11 C12 C13 -175(3) . . . . ?
C10 C11 C12 C28 -2(5) . . . . ?
C11 C10 C33 C34 -171(3) . . . . ?
C11 C10 C33 C35 72(4) . . . . ?
C11 C10 C33 C36 -41(4) . . . . ?
C11 C12 C13 C14 67(4) . . . . ?
C11 C12 C28 C8 1(5) . . . . ?
C11 C12 C28 O3 -173(3) . . . . ?
C12 C13 C14 C27 81(3) . . . . ?
C12 C13 C14 C15 -100(3) . . . . ?
C12 C28 O3 C62 -94(3) . . . . ?
C12 C28 O3 La1 83(3) . . . . ?
C13 C12 C28 C8 173(3) . . . . ?
C13 C12 C28 O3 -1(5) . . . . ?
C19 C20 C21 C22 176(2) . . . . ?
C19 C20 C26 C24 -175(3) . . . . ?
C19 C20 C26 O1 -6(5) . . . . ?
C19 C18 C17 C16 -172.8(19) . . . . ?
C20 C19 C18 C27 -68(3) . . . . ?
C20 C19 C18 C17 104(2) . . . . ?
C20 C21 C22 C23 2(4) . . . . ?
C20 C21 C22 C41 -164(2) . . . . ?
C20 C26 O1 C45 87(3) . . . . ?
C20 C26 O1 La1 -86(3) . . . . ?
C21 C20 C26 C24 7(5) . . . . ?
C21 C20 C26 O1 176(2) . . . . ?
C21 C22 C23 C24 3(5) . . . . ?
C21 C22 C41 C42 55(3) . . . . ?
C21 C22 C41 C43 -66(2) . . . . ?
C21 C22 C41 C44 176(2) . . . . ?
C22 C23 C24 C1 -176(3) . . . . ?
C22 C23 C24 C26 -3(4) . . . . ?
C23 C22 C41 C42 -110(3) . . . . ?
C23 C22 C41 C43 129(3) . . . . ?
C23 C22 C41 C44 11(4) . . . . ?
C23 C24 C26 C20 -2(5) . . . . ?
C23 C24 C26 O1 -171(2) . . . . ?
C24 C1 C2 C3 -96(3) . . . . ?
C24 C1 C2 C25 76(4) . . . . ?
C24 C26 O1 C45 -102(3) . . . . ?
C24 C26 O1 La1 85(3) . . . . ?
C25 C2 C3 C4 -2(4) . . . . ?
C25 C6 C7 C8 -70(4) . . . . ?
C26 C20 C21 C22 -6(4) . . . . ?
C27 C18 C17 C16 0.0 . . . . ?
C18 C19 C20 C21 -68(3) . . . . ?
C18 C19 C20 C26 114(4) . . . . ?
C18 C27 C14 C13 180(2) . . . . ?
C18 C27 C14 C15 0.0 . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C18 C17 C16 C37 174(2) . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C17 C16 C37 C38 -159.3(19) . . . . ?
C17 C16 C37 C39 83(2) . . . . ?
C17 C16 C37 C40 -33(3) . . . . ?
C16 C15 C14 C13 -179(2) . . . . ?
C16 C15 C14 C27 0.0 . . . . ?
C15 C16 C37 C38 15(2) . . . . ?
C15 C16 C37 C39 -102.2(18) . . . . ?
C15 C16 C37 C40 141.2(19) . . . . ?
C14 C27 C18 C19 172(2) . . . . ?
C14 C27 C18 C17 0.0 . . . . ?
C28 C8 C9 C10 4(5) . . . . ?
C28 C12 C13 C14 -105(4) . . . . ?
C29 C4 C5 C6 177(3) . . . . ?
C33 C10 C11 C12 180(3) . . . . ?
C37 C16 C15 C14 -175(2) . . . . ?
C41 C22 C23 C24 166(2) . . . . ?
C45 C46 N1 C47 122(3) . . . . ?
C46 C45 O1 C26 84(3) . . . . ?
C46 C45 O1 La1 -104(2) . . . . ?
C47 C48 C49 C50 172(2) . . . . ?
C47 C48 C49 O5 -10(4) . . . . ?
C47 C48 C53 C52 -171(2) . . . . ?
C48 C47 N1 C46 178(2) . . . . ?
C48 C49 C50 C51 0(4) . . . . ?
C49 C48 C53 C52 -1(4) . . . . ?
C49 C50 C51 C52 -2(4) . . . . ?
C49 C50 C51 C54 -169(3) . . . . ?
C50 C51 C52 C53 2(4) . . . . ?
C50 C51 C54 C55 -46(4) . . . . ?
C50 C51 C54 C59 134(4) . . . . ?
C51 C52 C53 C48 0(4) . . . . ?
C51 C54 C55 C56 175(2) . . . . ?
C51 C54 C59 C58 -174(3) . . . . ?
C52 C51 C54 C55 146(2) . . . . ?
C52 C51 C54 C59 -33(5) . . . . ?
C53 C48 C49 C50 1(4) . . . . ?
C53 C48 C49 O5 179(3) . . . . ?
C54 C51 C52 C53 170(2) . . . . ?
C54 C55 C56 C57 4(4) . . . . ?
C54 C55 C56 O6 -180(2) . . . . ?
C55 C54 C59 C58 7(4) . . . . ?
C55 C56 C57 C58 -2(5) . . . . ?
C55 C56 C57 C60 176(3) . . . . ?
C55 C56 O6 La1 154.3(19) . . . 3_666 ?
C56 C57 C58 C59 2(4) . . . . ?
C56 C57 C60 N2 9(5) . . . . ?
C57 C56 O6 La1 -30(4) . . . 3_666 ?
C57 C58 C59 C54 -4(4) . . . . ?
C57 C60 N2 C61 -180(2) . . . 3_666 ?
C57 C60 N2 La1 6(5) . . . 3_666 ?
C58 C57 C60 N2 -172(3) . . . . ?
C59 C54 C55 C56 -6(4) . . . . ?
C60 C57 C58 C59 -177(2) . . . . ?
C61 C62 O3 C28 -155(3) . . . . ?
C61 C62 O3 La1 27(3) . . . . ?
N1 C47 C48 C49 11(4) . . . . ?
N1 C47 C48 C53 -178(3) . . . . ?
N2 C61 C62 O3 -46(3) 3_666 . . . ?
O1 C45 C46 N1 173(2) . . . . ?
O4 C27 C18 C19 -3(2) . . . . ?
O4 C27 C18 C17 -174.8(19) . . . . ?
O4 C27 C14 C13 -6(2) . . . . ?
O4 C27 C14 C15 174.6(19) . . . . ?
O5 C49 C50 C51 -178(3) . . . . ?
O6 C56 C57 C58 -177(2) . . . . ?
O6 C56 C57 C60 1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '60.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '8.4 cm'
_STOE_detector_size_y            '10.6 cm'
_STOE_evaluation_integration_A   7.5
_STOE_evaluation_integration_B   0.0
_STOE_evaluation_integration_EMS 0.018
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max -
_STOE_evaluation_LANA_BOS_l_odd_max -
_STOE_evaluation_LANA_completeness 98.5
_STOE_evaluation_LANA_DXS_max_order -
_STOE_evaluation_LANA_DYS_max_order -
_STOE_evaluation_LANA_FS_max_order -
_STOE_evaluation_LANA_max_2theta_available 140.0
_STOE_evaluation_LANA_max_2theta_desired 140.0
_STOE_evaluation_LANA_mean_redundancy 4.4
_STOE_evaluation_LANA_number_refls_after_OR 51241
_STOE_evaluation_LANA_number_refls_outliers 9611
_STOE_evaluation_LANA_number_refls_total 60852
_STOE_evaluation_LANA_number_refls_unique 11549
_STOE_evaluation_LANA_number_refls_written 51241
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          14.6   29.4   44.2   59.0   73.8   88.6  103.4  118.2  133.0
#----------------------------------------------------------------------------
<Resolution>    5.19   2.90   2.03   1.56   1.26   1.10   0.98   0.90   0.85
N(total)         453   1823   3460   4537   9821  12660  12119  10549   5430
<Redundancy>     3.0    3.6    3.7    3.2    5.4    5.6    5.0    4.4    3.0
Complet. [%%]   100.0  100.0  100.0   99.8   99.7  100.0  100.0  100.0   90.6
<I/sigma>       62.3   21.3    6.9    2.4    0.5    0.2    0.1    0.1    0.1
R(int)         0.029  0.044  0.073  0.158  0.557  0.707  0.739  0.727  0.684
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     SV-1692
_STOE_measurement_max_exposure_per_frame '35.0 s'
_STOE_measurement_mean_exposure_per_frame '35.0 s'
_STOE_measurement_min_exposure_per_frame '35.0 s'
_STOE_measurement_total_exposure_time '21.5 h'
_STOE_measurement_total_frame_number 2216
_STOE_measurement_total_run_number 43
_STOE_measurement_tube_power     '30.0 W'
####################################################################### 
# 
# 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_sv-1550
_database_code_depnum_ccdc_archive 'CCDC 2384276'
loop_
_audit_author_name
_audit_author_address
'Martin Boerner'
;Leipzig University
Germany
;
_audit_update_record             
;
2024-09-16 deposited with the CCDC.	2025-01-14 downloaded from the CCDC.
;
_audit_creation_date             2024-08-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C124 H144 N4 O12, 4(C H2 Cl2)'
_chemical_formula_sum            'C128 H152 Cl8 N4 O12'
_chemical_formula_weight         2222.13
_chemical_melting_point          ?
# end Validation Reply Form
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.1498(2)
_cell_length_b                   12.5940(3)
_cell_length_c                   20.1633(4)
_cell_angle_alpha                85.048(2)
_cell_angle_beta                 84.743(2)
_cell_angle_gamma                83.090(2)
_cell_volume                     3041.13(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    27276
_cell_measurement_temperature    180
_cell_measurement_theta_max      70.63
_cell_measurement_theta_min      3.55
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.166
_exptl_absorpt_correction_T_max  0.3137
_exptl_absorpt_correction_T_min  0.2270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
22 17 30 0.1249
17 2 30 0.1484
5 -6 0 0.0993
19 2 -30 0.0876
0 -1 30 0.1222
-15 0 -2 0.1134
-30 -27 -7 0.1098
-3 -2 -5 0.1246
-17 -3 -30 0.1287
-17 19 30 0.0977
-23 -15 30 0.0978
1 11 -15 0.1104

_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.186
_exptl_crystal_size_rad          0.124
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52723
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.992
_diffrn_reflns_theta_min         3.546
_diffrn_ambient_temperature      180
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
 3958 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7253
_reflns_number_total             11421
_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         11421
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0614
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1033P)²+0.4957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.1942
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Cl1-C63
 1.77 with sigma of 0.02
 Cl1A-C63A
 1.77 with sigma of 0.02
 Cl2-C63
 1.77 with sigma of 0.02
 Cl2A-C63A
 1.77 with sigma of 0.02
 Cl1-Cl2
 2.92 with sigma of 0.04
 Cl1A-Cl2A
 2.92 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl2 \\sim C63: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cl1A \\sim Cl2A \\sim C63A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 Cl1, Cl2, C63
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1A, Cl2A, C63A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(Cl1A)=Sof(Cl2A)=Sof(C63A)=Sof(H63C)=Sof(H63D)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(C63)=Sof(H63A)=Sof(H63B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C8(H8A,H8B), C14(H14A,H14B), C20(H20A,H20B), C29(H29A,H29B),
 C30(H30A,H30B), C45(H45A,H45B), C46(H46A,H46B), C63(H63A,H63B), C63A(H63C,
 H63D), C64(H64A,H64B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4A), C6(H6A), C10(H10), C12(H12), C16(H16), C18(H18), C22(H22), C24(H24),
 C31(H31), C34(H34), C36(H36), C37(H37), C39(H39), C42(H42), C43(H43), C44(H44)
5.c Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C57(H57A,
 H57B,H57C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C),
 C62(H62A,H62B,H62C)
5.d Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4), O5(H5), O6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.04241(14) 0.76703(15) 0.66116(9) 0.0514(4) Uani 1 1 d . . . . .
O2 O -0.03602(16) 0.02304(16) 0.36905(10) 0.0568(5) Uani 1 1 d . . . . .
H2 H -0.047991 0.088663 0.357074 0.085 Uiso 1 1 calc R U . . .
O3 O 0.20470(15) -0.04019(16) 0.39296(9) 0.0540(4) Uani 1 1 d . . . . .
O4 O 0.79828(17) 0.83577(17) 0.66177(10) 0.0611(5) Uani 1 1 d . . . . .
H4 H 0.782375 0.897789 0.643871 0.092 Uiso 1 1 calc R U . . .
O5 O 0.88376(18) 0.46251(17) 0.62491(10) 0.0633(5) Uani 1 1 d . . . . .
H5 H 0.931295 0.506027 0.616239 0.095 Uiso 1 1 calc R U . . .
O6 O 0.4596(2) 0.1697(2) 0.42209(10) 0.0789(7) Uani 1 1 d . . . . .
H6 H 0.404787 0.134357 0.429131 0.118 Uiso 1 1 calc R U . . .
N1 N 0.9756(2) 0.61985(19) 0.56261(11) 0.0558(6) Uani 1 1 d . . . . .
N2 N 0.3134(2) 0.0627(2) 0.49510(12) 0.0618(6) Uani 1 1 d . . . . .
C1 C 0.3202(2) -0.0859(2) 0.29399(13) 0.0531(6) Uani 1 1 d . . . . .
C2 C 0.6106(2) 0.9967(3) 0.69899(14) 0.0580(7) Uani 1 1 d . . . . .
H2A H 0.616619 0.980073 0.651613 0.070 Uiso 1 1 calc R U . . .
H2B H 0.531639 1.020981 0.711948 0.070 Uiso 1 1 calc R U . . .
C3 C 0.6466(2) 0.8962(2) 0.74165(14) 0.0550(7) Uani 1 1 d . . . . .
C4 C 0.5894(2) 0.8750(3) 0.80458(14) 0.0593(7) Uani 1 1 d . . . . .
H4A H 0.527307 0.923708 0.818329 0.071 Uiso 1 1 calc R U . . .
C5 C 0.6198(2) 0.7865(3) 0.84709(14) 0.0595(7) Uani 1 1 d . . . . .
C6 C 0.7111(2) 0.7163(3) 0.82499(14) 0.0585(7) Uani 1 1 d . . . . .
H6A H 0.732750 0.653897 0.852825 0.070 Uiso 1 1 calc R U . . .
C7 C 0.7715(2) 0.7340(2) 0.76394(14) 0.0539(7) Uani 1 1 d . . . . .
C8 C 0.8755(2) 0.6604(2) 0.74408(15) 0.0575(7) Uani 1 1 d . . . . .
H8A H 0.866856 0.586188 0.762587 0.069 Uiso 1 1 calc R U . . .
H8B H 0.885965 0.660433 0.694806 0.069 Uiso 1 1 calc R U . . .
C9 C 0.9765(2) 0.6972(2) 0.77002(14) 0.0547(7) Uani 1 1 d . . . . .
C10 C 0.9917(2) 0.6819(3) 0.83815(15) 0.0630(8) Uani 1 1 d . . . . .
H10 H 0.941794 0.641893 0.866239 0.076 Uiso 1 1 calc R U . . .
C11 C 1.0759(3) 0.7221(3) 0.86675(15) 0.0671(8) Uani 1 1 d . . . . .
C12 C 1.1459(2) 0.7824(3) 0.82450(15) 0.0631(8) Uani 1 1 d . . . . .
H12 H 1.202760 0.812919 0.843166 0.076 Uiso 1 1 calc R U . . .
C13 C 1.1363(2) 0.7999(2) 0.75632(14) 0.0556(7) Uani 1 1 d . . . . .
C14 C 1.2130(2) 0.8706(2) 0.71348(14) 0.0579(7) Uani 1 1 d . . . . .
H14A H 1.287256 0.859233 0.731169 0.070 Uiso 1 1 calc R U . . .
H14B H 1.221898 0.847352 0.667441 0.070 Uiso 1 1 calc R U . . .
C15 C -0.1724(2) 0.0101(3) 0.28925(14) 0.0564(7) Uani 1 1 d . . . . .
C16 C -0.2184(2) -0.0576(3) 0.25103(16) 0.0641(8) Uani 1 1 d . . . . .
H16 H -0.275397 -0.027509 0.223503 0.077 Uiso 1 1 calc R U . . .
C17 C -0.1849(3) -0.1669(3) 0.25128(17) 0.0697(9) Uani 1 1 d . . . . .
C18 C -0.1025(3) -0.2083(3) 0.29308(15) 0.0640(8) Uani 1 1 d . . . . .
H18 H -0.079456 -0.283234 0.295349 0.077 Uiso 1 1 calc R U . . .
C19 C -0.0524(2) -0.1445(2) 0.33163(14) 0.0559(7) Uani 1 1 d . . . . .
C20 C 0.0466(2) -0.1890(2) 0.37004(14) 0.0585(7) Uani 1 1 d . . . . .
H20A H 0.042158 -0.265914 0.383691 0.070 Uiso 1 1 calc R U . . .
H20B H 0.045490 -0.150548 0.410928 0.070 Uiso 1 1 calc R U . . .
C21 C 0.1548(2) -0.1762(2) 0.32679(13) 0.0533(6) Uani 1 1 d . . . . .
C22 C 0.1829(2) -0.2399(2) 0.27341(14) 0.0553(7) Uani 1 1 d . . . . .
H22 H 0.135313 -0.291598 0.266082 0.066 Uiso 1 1 calc R U . . .
C23 C 0.2783(2) -0.2306(2) 0.23020(13) 0.0547(6) Uani 1 1 d . . . . .
C24 C 0.3440(2) -0.1518(2) 0.24077(14) 0.0564(7) Uani 1 1 d . . . . .
H24 H 0.407555 -0.142189 0.210750 0.068 Uiso 1 1 calc R U . . .
C25 C 0.2260(2) -0.1023(2) 0.33764(13) 0.0526(6) Uani 1 1 d . . . . .
C26 C -0.0879(2) -0.0348(2) 0.32922(13) 0.0527(7) Uani 1 1 d . . . . .
C27 C 1.0537(2) 0.7526(2) 0.73000(13) 0.0522(6) Uani 1 1 d . . . . .
C28 C 0.7374(2) 0.8245(2) 0.72213(13) 0.0536(7) Uani 1 1 d . . . . .
C29 C 0.2505(2) -0.0922(2) 0.45188(13) 0.0577(7) Uani 1 1 d . . . . .
H29A H 0.330950 -0.114489 0.442349 0.069 Uiso 1 1 calc R U . . .
H29B H 0.213420 -0.157052 0.466557 0.069 Uiso 1 1 calc R U . . .
C30 C 0.2333(3) -0.0158(3) 0.50575(15) 0.0653(8) Uani 1 1 d . . . . .
H30A H 0.156863 0.021834 0.506219 0.078 Uiso 1 1 calc R U . . .
H30B H 0.241608 -0.056258 0.549662 0.078 Uiso 1 1 calc R U . . .
C31 C 0.3441(2) 0.1004(3) 0.54605(14) 0.0593(7) Uani 1 1 d . . . . .
H31 H 0.313857 0.076610 0.589133 0.071 Uiso 1 1 calc R U . . .
C32 C 0.4243(2) 0.1787(2) 0.54066(14) 0.0566(7) Uani 1 1 d . . . . .
C33 C 0.4783(2) 0.2112(3) 0.47924(14) 0.0589(7) Uani 1 1 d . . . . .
C34 C 0.5528(2) 0.2870(2) 0.47579(14) 0.0575(7) Uani 1 1 d . . . . .
H34 H 0.587628 0.309399 0.433652 0.069 Uiso 1 1 calc R U . . .
C35 C 0.5773(2) 0.3307(2) 0.53282(14) 0.0548(6) Uani 1 1 d . . . . .
C36 C 0.5246(2) 0.2975(2) 0.59467(14) 0.0584(7) Uani 1 1 d . . . . .
H36 H 0.540597 0.326343 0.634256 0.070 Uiso 1 1 calc R U . . .
C37 C 0.4498(2) 0.2234(3) 0.59797(14) 0.0596(7) Uani 1 1 d . . . . .
H37 H 0.414509 0.201739 0.640138 0.071 Uiso 1 1 calc R U . . .
C38 C 0.6602(2) 0.4089(2) 0.52858(14) 0.0537(6) Uani 1 1 d . . . . .
C39 C 0.7329(2) 0.4038(2) 0.57867(14) 0.0533(6) Uani 1 1 d . . . . .
H39 H 0.727465 0.351297 0.615245 0.064 Uiso 1 1 calc R U . . .
C40 C 0.8130(2) 0.4740(2) 0.57603(13) 0.0528(6) Uani 1 1 d . . . . .
C41 C 0.8205(2) 0.5537(2) 0.52293(14) 0.0552(7) Uani 1 1 d . . . . .
C42 C 0.7466(3) 0.5581(3) 0.47362(15) 0.0616(7) Uani 1 1 d . . . . .
H42 H 0.749816 0.611812 0.437619 0.074 Uiso 1 1 calc R U . . .
C43 C 0.6687(2) 0.4863(2) 0.47580(15) 0.0592(7) Uani 1 1 d . . . . .
H43 H 0.620617 0.489965 0.440866 0.071 Uiso 1 1 calc R U . . .
C44 C 0.9038(2) 0.6282(2) 0.51980(15) 0.0580(7) Uani 1 1 d . . . . .
H44 H 0.904571 0.684234 0.485105 0.070 Uiso 1 1 calc R U . . .
C45 C 1.0637(2) 0.6912(3) 0.55594(14) 0.0591(7) Uani 1 1 d . . . . .
H45A H 1.032341 0.764783 0.541155 0.071 Uiso 1 1 calc R U . . .
H45B H 1.122419 0.666367 0.521597 0.071 Uiso 1 1 calc R U . . .
C46 C 1.1134(2) 0.6927(2) 0.62123(14) 0.0576(7) Uani 1 1 d . . . . .
H46A H 1.119073 0.620115 0.644636 0.069 Uiso 1 1 calc R U . . .
H46B H 1.189032 0.715517 0.613404 0.069 Uiso 1 1 calc R U . . .
C47 C 0.3118(3) -0.3055(3) 0.17423(15) 0.0631(7) Uani 1 1 d . . . . .
C48 C 0.2184(4) -0.3691(4) 0.1612(2) 0.1115(17) Uani 1 1 d . . . . .
H48A H 0.152876 -0.319518 0.150276 0.167 Uiso 1 1 calc R U . . .
H48B H 0.199574 -0.415479 0.201118 0.167 Uiso 1 1 calc R U . . .
H48C H 0.242530 -0.413230 0.123626 0.167 Uiso 1 1 calc R U . . .
C49 C 0.4141(6) -0.3808(5) 0.1934(3) 0.166(3) Uani 1 1 d . . . . .
H49A H 0.449577 -0.415219 0.153903 0.249 Uiso 1 1 calc R U . . .
H49B H 0.391525 -0.435785 0.227652 0.249 Uiso 1 1 calc R U . . .
H49C H 0.466956 -0.339579 0.211027 0.249 Uiso 1 1 calc R U . . .
C50 C 0.3442(4) -0.2427(4) 0.10919(17) 0.0964(13) Uani 1 1 d . . . . .
H50A H 0.367545 -0.292457 0.074447 0.145 Uiso 1 1 calc R U . . .
H50B H 0.405766 -0.201892 0.115460 0.145 Uiso 1 1 calc R U . . .
H50C H 0.280251 -0.193174 0.095643 0.145 Uiso 1 1 calc R U . . .
C51 C 0.5546(3) 0.7626(3) 0.91462(16) 0.0713(9) Uani 1 1 d . . . . .
C52 C 0.6319(4) 0.7311(6) 0.9688(2) 0.143(2) Uani 1 1 d . . . . .
H52A H 0.673225 0.791355 0.974731 0.214 Uiso 1 1 calc R U . . .
H52B H 0.684243 0.669222 0.956345 0.214 Uiso 1 1 calc R U . . .
H52C H 0.588656 0.712190 1.010709 0.214 Uiso 1 1 calc R U . . .
C53 C 0.4738(6) 0.8584(5) 0.9350(3) 0.167(3) Uani 1 1 d . . . . .
H53A H 0.515663 0.917081 0.943342 0.250 Uiso 1 1 calc R U . . .
H53B H 0.428591 0.837720 0.975802 0.250 Uiso 1 1 calc R U . . .
H53C H 0.425277 0.881993 0.899107 0.250 Uiso 1 1 calc R U . . .
C54 C 0.4880(5) 0.6710(5) 0.9092(2) 0.154(3) Uani 1 1 d . . . . .
H54A H 0.461275 0.643597 0.953966 0.232 Uiso 1 1 calc R U . . .
H54B H 0.535074 0.613692 0.886860 0.232 Uiso 1 1 calc R U . . .
H54C H 0.424394 0.696134 0.883136 0.232 Uiso 1 1 calc R U . . .
C55 C 1.0946(3) 0.6977(4) 0.94151(16) 0.0805(10) Uani 1 1 d . . . . .
C56 C 0.9892(4) 0.6667(5) 0.98207(18) 0.1202(19) Uani 1 1 d . . . . .
H56A H 0.932158 0.728721 0.982097 0.180 Uiso 1 1 calc R U . . .
H56B H 1.006104 0.643788 1.028077 0.180 Uiso 1 1 calc R U . . .
H56C H 0.961852 0.607771 0.962055 0.180 Uiso 1 1 calc R U . . .
C57 C 1.1833(4) 0.6014(5) 0.9471(2) 0.1153(16) Uani 1 1 d . . . . .
H57A H 1.158425 0.540332 0.927941 0.173 Uiso 1 1 calc R U . . .
H57B H 1.195521 0.582359 0.994253 0.173 Uiso 1 1 calc R U . . .
H57C H 1.252944 0.619559 0.922778 0.173 Uiso 1 1 calc R U . . .
C58 C 1.1312(6) 0.7937(5) 0.9698(2) 0.135(2) Uani 1 1 d . . . . .
H58A H 1.204373 0.807557 0.948417 0.203 Uiso 1 1 calc R U . . .
H58B H 1.135894 0.779177 1.018029 0.203 Uiso 1 1 calc R U . . .
H58C H 1.077161 0.856547 0.961209 0.203 Uiso 1 1 calc R U . . .
C59 C -0.2303(3) -0.2408(3) 0.2056(2) 0.0846(11) Uani 1 1 d . . . . .
C60 C -0.1379(4) -0.2813(6) 0.1566(3) 0.156(3) Uani 1 1 d . . . . .
H60A H -0.107606 -0.220426 0.130639 0.234 Uiso 1 1 calc R U . . .
H60B H -0.166595 -0.326317 0.126331 0.234 Uiso 1 1 calc R U . . .
H60C H -0.078968 -0.323805 0.180634 0.234 Uiso 1 1 calc R U . . .
C61 C -0.3222(5) -0.1810(5) 0.1663(3) 0.159(3) Uani 1 1 d . . . . .
H61A H -0.382357 -0.150573 0.197272 0.239 Uiso 1 1 calc R U . . .
H61B H -0.351197 -0.230740 0.139272 0.239 Uiso 1 1 calc R U . . .
H61C H -0.292578 -0.123145 0.137007 0.239 Uiso 1 1 calc R U . . .
C62 C -0.2736(5) -0.3365(4) 0.2462(3) 0.140(2) Uani 1 1 d . . . . .
H62A H -0.214852 -0.374262 0.272415 0.210 Uiso 1 1 calc R U . . .
H62B H -0.296291 -0.385291 0.215956 0.210 Uiso 1 1 calc R U . . .
H62C H -0.337746 -0.311794 0.276304 0.210 Uiso 1 1 calc R U . . .
Cl1 Cl 0.0399(3) -0.0410(4) 0.15520(17) 0.1339(19) Uani 0.619(9) 1 d D U P A 1
Cl2 Cl 0.1894(4) 0.0359(2) 0.0479(2) 0.1305(15) Uani 0.619(9) 1 d D U P A 1
C63 C 0.1461(8) 0.0396(7) 0.1373(5) 0.082(2) Uani 0.619(9) 1 d D U P A 1
H63A H 0.209509 0.012621 0.164005 0.099 Uiso 0.619(9) 1 calc R U P A 1
H63B H 0.119755 0.114062 0.148105 0.099 Uiso 0.619(9) 1 calc R U P A 1
Cl1A Cl 0.0189(9) -0.0572(9) 0.1342(7) 0.237(6) Uani 0.381(9) 1 d D U P A 2
Cl2A Cl 0.1988(5) 0.0499(5) 0.1010(7) 0.165(4) Uani 0.381(9) 1 d D U P A 2
C63A C 0.1092(18) 0.0069(13) 0.1717(8) 0.126(8) Uani 0.381(9) 1 d D U P A 2
H63C H 0.150899 -0.042405 0.203962 0.152 Uiso 0.381(9) 1 calc R U P A 2
H63D H 0.070299 0.068710 0.194899 0.152 Uiso 0.381(9) 1 calc R U P A 2
Cl3 Cl 0.60074(10) 0.58715(10) 0.65999(5) 0.1046(4) Uani 1 1 d . . . . .
Cl4 Cl 0.38063(8) 0.61646(9) 0.72732(7) 0.1019(4) Uani 1 1 d . . . . .
C64 C 0.5080(3) 0.6680(3) 0.71070(17) 0.0730(9) Uani 1 1 d . . . . .
H64A H 0.540689 0.673480 0.753319 0.088 Uiso 1 1 calc R U . . .
H64B H 0.495993 0.741051 0.688293 0.088 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
O1 C27 1.401(3) . ?
O1 C46 1.441(3) . ?
O2 H2 0.8400 . ?
O2 C26 1.370(3) . ?
O3 C25 1.404(3) . ?
O3 C29 1.431(3) . ?
O4 H4 0.8400 . ?
O4 C28 1.370(3) . ?
O5 H5 0.8400 . ?
O5 C40 1.354(3) . ?
O6 H6 0.8400 . ?
O6 C33 1.354(3) . ?
N1 C44 1.272(4) . ?
N1 C45 1.468(3) . ?
N2 C30 1.459(4) . ?
N2 C31 1.272(4) . ?
C1 C2 1.506(4) 2_666 ?
C1 C24 1.401(4) . ?
C1 C25 1.403(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.511(4) . ?
C3 C4 1.410(4) . ?
C3 C28 1.389(4) . ?
C4 H4A 0.9500 . ?
C4 C5 1.381(4) . ?
C5 C6 1.397(4) . ?
C5 C51 1.537(4) . ?
C6 H6A 0.9500 . ?
C6 C7 1.389(4) . ?
C7 C8 1.519(4) . ?
C7 C28 1.402(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.514(4) . ?
C9 C10 1.396(4) . ?
C9 C27 1.392(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(4) . ?
C11 C12 1.391(4) . ?
C11 C55 1.544(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(4) . ?
C13 C14 1.525(4) . ?
C13 C27 1.393(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.522(4) 2_666 ?
C15 C16 1.393(4) . ?
C15 C26 1.399(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(5) . ?
C17 C18 1.392(5) . ?
C17 C59 1.543(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(4) . ?
C19 C20 1.515(4) . ?
C19 C26 1.394(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.527(4) . ?
C21 C22 1.390(4) . ?
C21 C25 1.388(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.395(4) . ?
C23 C24 1.387(4) . ?
C23 C47 1.529(4) . ?
C24 H24 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.497(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31 0.9500 . ?
C31 C32 1.458(4) . ?
C32 C33 1.400(4) . ?
C32 C37 1.403(4) . ?
C33 C34 1.386(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(4) . ?
C35 C36 1.403(4) . ?
C35 C38 1.483(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.372(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.394(4) . ?
C38 C43 1.385(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(4) . ?
C40 C41 1.408(4) . ?
C41 C42 1.393(4) . ?
C41 C44 1.454(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.381(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.501(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.519(5) . ?
C47 C49 1.528(6) . ?
C47 C50 1.517(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.503(6) . ?
C51 C53 1.521(6) . ?
C51 C54 1.503(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.527(5) . ?
C55 C57 1.527(6) . ?
C55 C58 1.510(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.499(5) . ?
C59 C61 1.516(7) . ?
C59 C62 1.517(6) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
Cl1 C63 1.730(10) . ?
Cl2 C63 1.834(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
Cl1A C63A 1.703(16) . ?
Cl2A C63A 1.800(15) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
Cl3 C64 1.745(3) . ?
Cl4 C64 1.743(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 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
C27 O1 C46 115.3(2) . . ?
C26 O2 H2 109.5 . . ?
C25 O3 C29 113.1(2) . . ?
C28 O4 H4 109.5 . . ?
C40 O5 H5 109.5 . . ?
C33 O6 H6 109.5 . . ?
C44 N1 C45 120.4(3) . . ?
C31 N2 C30 118.1(2) . . ?
C24 C1 C2 120.8(2) . 2_666 ?
C24 C1 C25 117.4(3) . . ?
C25 C1 C2 121.7(2) . 2_666 ?
C1 C2 H2A 109.1 2_666 . ?
C1 C2 H2B 109.1 2_666 . ?
C1 C2 C3 112.3(2) 2_666 . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C4 C3 C2 119.7(3) . . ?
C28 C3 C2 122.2(2) . . ?
C28 C3 C4 118.1(3) . . ?
C3 C4 H4A 118.6 . . ?
C5 C4 C3 122.8(3) . . ?
C5 C4 H4A 118.6 . . ?
C4 C5 C6 117.0(3) . . ?
C4 C5 C51 122.3(3) . . ?
C6 C5 C51 120.7(3) . . ?
C5 C6 H6A 118.7 . . ?
C7 C6 C5 122.6(3) . . ?
C7 C6 H6A 118.7 . . ?
C6 C7 C8 121.0(3) . . ?
C6 C7 C28 118.5(3) . . ?
C28 C7 C8 120.4(2) . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 C7 110.4(2) . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C10 C9 C8 119.6(2) . . ?
C27 C9 C8 123.4(3) . . ?
C27 C9 C10 116.8(3) . . ?
C9 C10 H10 118.4 . . ?
C11 C10 C9 123.1(3) . . ?
C11 C10 H10 118.4 . . ?
C10 C11 C12 117.0(3) . . ?
C10 C11 C55 121.7(3) . . ?
C12 C11 C55 121.3(3) . . ?
C11 C12 H12 118.6 . . ?
C13 C12 C11 122.8(3) . . ?
C13 C12 H12 118.6 . . ?
C12 C13 C14 120.0(3) . . ?
C12 C13 C27 117.4(3) . . ?
C27 C13 C14 122.6(3) . . ?
C13 C14 H14A 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 C13 114.4(2) 2_666 . ?
C15 C14 H14A 108.7 2_666 . ?
C15 C14 H14B 108.7 2_666 . ?
C16 C15 C14 120.3(3) . 2_666 ?
C16 C15 C26 118.0(3) . . ?
C26 C15 C14 121.6(2) . 2_666 ?
C15 C16 H16 118.4 . . ?
C17 C16 C15 123.1(3) . . ?
C17 C16 H16 118.4 . . ?
C16 C17 C18 116.7(3) . . ?
C16 C17 C59 123.2(3) . . ?
C18 C17 C59 120.0(3) . . ?
C17 C18 H18 118.6 . . ?
C19 C18 C17 122.7(3) . . ?
C19 C18 H18 118.6 . . ?
C18 C19 C20 121.6(3) . . ?
C18 C19 C26 118.5(3) . . ?
C26 C19 C20 119.6(2) . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C19 C20 C21 110.3(2) . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C22 C21 C20 118.9(2) . . ?
C25 C21 C20 122.9(2) . . ?
C25 C21 C22 118.2(2) . . ?
C21 C22 H22 118.8 . . ?
C21 C22 C23 122.4(3) . . ?
C23 C22 H22 118.8 . . ?
C22 C23 C47 121.9(3) . . ?
C24 C23 C22 117.4(3) . . ?
C24 C23 C47 120.7(3) . . ?
C1 C24 H24 118.7 . . ?
C23 C24 C1 122.6(3) . . ?
C23 C24 H24 118.7 . . ?
C1 C25 O3 117.7(2) . . ?
C21 C25 O3 120.5(2) . . ?
C21 C25 C1 121.8(3) . . ?
O2 C26 C15 123.7(3) . . ?
O2 C26 C19 115.4(3) . . ?
C19 C26 C15 120.9(3) . . ?
C9 C27 O1 118.2(2) . . ?
C9 C27 C13 122.5(3) . . ?
C13 C27 O1 119.2(2) . . ?
O4 C28 C3 123.3(3) . . ?
O4 C28 C7 115.7(3) . . ?
C3 C28 C7 120.9(2) . . ?
O3 C29 H29A 109.9 . . ?
O3 C29 H29B 109.9 . . ?
O3 C29 C30 108.9(3) . . ?
H29A C29 H29B 108.3 . . ?
C30 C29 H29A 109.9 . . ?
C30 C29 H29B 109.9 . . ?
N2 C30 C29 110.9(2) . . ?
N2 C30 H30A 109.5 . . ?
N2 C30 H30B 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
N2 C31 H31 118.9 . . ?
N2 C31 C32 122.3(3) . . ?
C32 C31 H31 118.9 . . ?
C33 C32 C31 121.8(3) . . ?
C33 C32 C37 118.0(3) . . ?
C37 C32 C31 120.2(3) . . ?
O6 C33 C32 121.3(3) . . ?
O6 C33 C34 118.4(3) . . ?
C34 C33 C32 120.3(3) . . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.1(3) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 C36 118.9(3) . . ?
C34 C35 C38 120.5(3) . . ?
C36 C35 C38 120.7(3) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
C32 C37 H37 119.2 . . ?
C36 C37 C32 121.7(3) . . ?
C36 C37 H37 119.2 . . ?
C39 C38 C35 119.2(3) . . ?
C43 C38 C35 122.0(3) . . ?
C43 C38 C39 118.8(3) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.1(3) . . ?
C40 C39 H39 119.4 . . ?
O5 C40 C39 118.4(3) . . ?
O5 C40 C41 121.5(2) . . ?
C39 C40 C41 120.1(3) . . ?
C40 C41 C44 120.6(3) . . ?
C42 C41 C40 117.9(3) . . ?
C42 C41 C44 121.5(3) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 C41 121.6(3) . . ?
C43 C42 H42 119.2 . . ?
C38 C43 H43 119.8 . . ?
C42 C43 C38 120.4(3) . . ?
C42 C43 H43 119.8 . . ?
N1 C44 C41 121.3(3) . . ?
N1 C44 H44 119.3 . . ?
C41 C44 H44 119.3 . . ?
N1 C45 H45A 109.5 . . ?
N1 C45 H45B 109.5 . . ?
N1 C45 C46 110.7(2) . . ?
H45A C45 H45B 108.1 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
O1 C46 C45 108.1(2) . . ?
O1 C46 H46A 110.1 . . ?
O1 C46 H46B 110.1 . . ?
C45 C46 H46A 110.1 . . ?
C45 C46 H46B 110.1 . . ?
H46A C46 H46B 108.4 . . ?
C48 C47 C23 112.4(3) . . ?
C48 C47 C49 110.7(4) . . ?
C49 C47 C23 108.0(3) . . ?
C50 C47 C23 110.9(3) . . ?
C50 C47 C48 107.2(3) . . ?
C50 C47 C49 107.5(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C5 111.0(3) . . ?
C52 C51 C53 108.6(4) . . ?
C52 C51 C54 108.3(5) . . ?
C53 C51 C5 112.0(3) . . ?
C54 C51 C5 109.0(3) . . ?
C54 C51 C53 107.8(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C11 111.6(3) . . ?
C57 C55 C11 107.4(3) . . ?
C57 C55 C56 107.5(4) . . ?
C58 C55 C11 110.6(3) . . ?
C58 C55 C56 109.0(4) . . ?
C58 C55 C57 110.8(4) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C17 108.9(3) . . ?
C60 C59 C61 107.8(5) . . ?
C60 C59 C62 108.3(5) . . ?
C61 C59 C17 111.6(4) . . ?
C61 C59 C62 109.4(4) . . ?
C62 C59 C17 110.8(3) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Cl1 C63 Cl2 107.5(4) . . ?
Cl1 C63 H63A 110.2 . . ?
Cl1 C63 H63B 110.2 . . ?
Cl2 C63 H63A 110.2 . . ?
Cl2 C63 H63B 110.2 . . ?
H63A C63 H63B 108.5 . . ?
Cl1A C63A Cl2A 101.2(8) . . ?
Cl1A C63A H63C 111.5 . . ?
Cl1A C63A H63D 111.5 . . ?
Cl2A C63A H63C 111.5 . . ?
Cl2A C63A H63D 111.5 . . ?
H63C C63A H63D 109.3 . . ?
Cl3 C64 H64A 109.3 . . ?
Cl3 C64 H64B 109.3 . . ?
Cl4 C64 Cl3 111.54(19) . . ?
Cl4 C64 H64A 109.3 . . ?
Cl4 C64 H64B 109.3 . . ?
H64A C64 H64B 108.0 . . ?

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
O3 C29 C30 N2 -77.3(3) . . . . ?
O5 C40 C41 C42 178.1(3) . . . . ?
O5 C40 C41 C44 -1.3(4) . . . . ?
O6 C33 C34 C35 -178.5(3) . . . . ?
N1 C45 C46 O1 -82.3(3) . . . . ?
N2 C31 C32 C33 -4.8(5) . . . . ?
N2 C31 C32 C37 175.6(3) . . . . ?
C1 C2 C3 C4 97.3(3) 2_666 . . . ?
C1 C2 C3 C28 -80.3(3) 2_666 . . . ?
C2 C1 C24 C23 -176.0(3) 2_666 . . . ?
C2 C1 C25 O3 -6.9(4) 2_666 . . . ?
C2 C1 C25 C21 172.4(3) 2_666 . . . ?
C2 C3 C4 C5 -177.9(3) . . . . ?
C2 C3 C28 O4 -3.4(4) . . . . ?
C2 C3 C28 C7 177.5(2) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C3 C4 C5 C51 -178.1(3) . . . . ?
C4 C3 C28 O4 178.9(2) . . . . ?
C4 C3 C28 C7 -0.2(4) . . . . ?
C4 C5 C6 C7 1.4(4) . . . . ?
C4 C5 C51 C52 -135.1(4) . . . . ?
C4 C5 C51 C53 -13.5(5) . . . . ?
C4 C5 C51 C54 105.6(5) . . . . ?
C5 C6 C7 C8 175.2(3) . . . . ?
C5 C6 C7 C28 -1.8(4) . . . . ?
C6 C5 C51 C52 47.3(5) . . . . ?
C6 C5 C51 C53 168.9(4) . . . . ?
C6 C5 C51 C54 -72.0(5) . . . . ?
C6 C7 C8 C9 -87.1(3) . . . . ?
C6 C7 C28 O4 -178.0(2) . . . . ?
C6 C7 C28 C3 1.2(4) . . . . ?
C7 C8 C9 C10 73.0(4) . . . . ?
C7 C8 C9 C27 -102.9(3) . . . . ?
C8 C7 C28 O4 4.9(4) . . . . ?
C8 C7 C28 C3 -175.9(2) . . . . ?
C8 C9 C10 C11 -173.7(3) . . . . ?
C8 C9 C27 O1 -5.5(4) . . . . ?
C8 C9 C27 C13 170.0(3) . . . . ?
C9 C10 C11 C12 1.5(5) . . . . ?
C9 C10 C11 C55 -176.2(3) . . . . ?
C10 C9 C27 O1 178.5(3) . . . . ?
C10 C9 C27 C13 -6.0(4) . . . . ?
C10 C11 C12 C13 -2.1(5) . . . . ?
C10 C11 C55 C56 -22.6(5) . . . . ?
C10 C11 C55 C57 95.0(4) . . . . ?
C10 C11 C55 C58 -144.0(4) . . . . ?
C11 C12 C13 C14 177.5(3) . . . . ?
C11 C12 C13 C27 -1.2(5) . . . . ?
C12 C11 C55 C56 159.9(4) . . . . ?
C12 C11 C55 C57 -82.5(5) . . . . ?
C12 C11 C55 C58 38.4(5) . . . . ?
C12 C13 C14 C15 -85.8(3) . . . 2_666 ?
C12 C13 C27 O1 -179.1(3) . . . . ?
C12 C13 C27 C9 5.5(4) . . . . ?
C14 C13 C27 O1 2.2(4) . . . . ?
C14 C13 C27 C9 -173.3(3) . . . . ?
C14 C15 C16 C17 179.9(3) 2_666 . . . ?
C14 C15 C26 O2 0.6(4) 2_666 . . . ?
C14 C15 C26 C19 179.3(2) 2_666 . . . ?
C15 C16 C17 C18 1.0(4) . . . . ?
C15 C16 C17 C59 -175.9(3) . . . . ?
C16 C15 C26 O2 -180.0(2) . . . . ?
C16 C15 C26 C19 -1.2(4) . . . . ?
C16 C17 C18 C19 -1.9(4) . . . . ?
C16 C17 C59 C60 113.5(5) . . . . ?
C16 C17 C59 C61 -5.3(5) . . . . ?
C16 C17 C59 C62 -127.4(4) . . . . ?
C17 C18 C19 C20 -172.3(3) . . . . ?
C17 C18 C19 C26 1.2(4) . . . . ?
C18 C17 C59 C60 -63.4(5) . . . . ?
C18 C17 C59 C61 177.8(4) . . . . ?
C18 C17 C59 C62 55.7(5) . . . . ?
C18 C19 C20 C21 90.0(3) . . . . ?
C18 C19 C26 O2 179.2(2) . . . . ?
C18 C19 C26 C15 0.4(4) . . . . ?
C19 C20 C21 C22 -71.1(3) . . . . ?
C19 C20 C21 C25 107.8(3) . . . . ?
C20 C19 C26 O2 -7.1(3) . . . . ?
C20 C19 C26 C15 174.1(2) . . . . ?
C20 C21 C22 C23 177.8(3) . . . . ?
C20 C21 C25 O3 4.6(4) . . . . ?
C20 C21 C25 C1 -174.7(3) . . . . ?
C21 C22 C23 C24 -2.2(4) . . . . ?
C21 C22 C23 C47 176.3(3) . . . . ?
C22 C21 C25 O3 -176.5(3) . . . . ?
C22 C21 C25 C1 4.2(4) . . . . ?
C22 C23 C24 C1 2.6(4) . . . . ?
C22 C23 C47 C48 13.9(5) . . . . ?
C22 C23 C47 C49 -108.5(4) . . . . ?
C22 C23 C47 C50 133.9(3) . . . . ?
C24 C1 C25 O3 176.9(3) . . . . ?
C24 C1 C25 C21 -3.7(4) . . . . ?
C24 C23 C47 C48 -167.6(3) . . . . ?
C24 C23 C47 C49 69.9(5) . . . . ?
C24 C23 C47 C50 -47.6(4) . . . . ?
C25 O3 C29 C30 174.5(2) . . . . ?
C25 C1 C24 C23 0.2(4) . . . . ?
C25 C21 C22 C23 -1.1(5) . . . . ?
C26 C15 C16 C17 0.5(4) . . . . ?
C26 C19 C20 C21 -83.5(3) . . . . ?
C27 O1 C46 C45 159.3(2) . . . . ?
C27 C9 C10 C11 2.4(5) . . . . ?
C27 C13 C14 C15 92.9(3) . . . 2_666 ?
C28 C3 C4 C5 -0.2(4) . . . . ?
C28 C7 C8 C9 89.9(3) . . . . ?
C29 O3 C25 C1 -93.6(3) . . . . ?
C29 O3 C25 C21 87.0(3) . . . . ?
C30 N2 C31 C32 179.7(3) . . . . ?
C31 N2 C30 C29 -149.6(3) . . . . ?
C31 C32 C33 O6 -1.1(5) . . . . ?
C31 C32 C33 C34 179.1(3) . . . . ?
C31 C32 C37 C36 -179.8(3) . . . . ?
C32 C33 C34 C35 1.3(5) . . . . ?
C33 C32 C37 C36 0.6(5) . . . . ?
C33 C34 C35 C36 -0.5(5) . . . . ?
C33 C34 C35 C38 177.8(3) . . . . ?
C34 C35 C36 C37 -0.3(5) . . . . ?
C34 C35 C38 C39 -140.9(3) . . . . ?
C34 C35 C38 C43 38.3(4) . . . . ?
C35 C36 C37 C32 0.2(5) . . . . ?
C35 C38 C39 C40 178.8(2) . . . . ?
C35 C38 C43 C42 179.7(3) . . . . ?
C36 C35 C38 C39 37.4(4) . . . . ?
C36 C35 C38 C43 -143.4(3) . . . . ?
C37 C32 C33 O6 178.5(3) . . . . ?
C37 C32 C33 C34 -1.4(5) . . . . ?
C38 C35 C36 C37 -178.6(3) . . . . ?
C38 C39 C40 O5 -177.6(2) . . . . ?
C38 C39 C40 C41 1.4(4) . . . . ?
C39 C38 C43 C42 -1.1(4) . . . . ?
C39 C40 C41 C42 -0.9(4) . . . . ?
C39 C40 C41 C44 179.7(3) . . . . ?
C40 C41 C42 C43 -0.7(4) . . . . ?
C40 C41 C44 N1 3.9(4) . . . . ?
C41 C42 C43 C38 1.7(5) . . . . ?
C42 C41 C44 N1 -175.6(3) . . . . ?
C43 C38 C39 C40 -0.4(4) . . . . ?
C44 N1 C45 C46 161.2(3) . . . . ?
C44 C41 C42 C43 178.8(3) . . . . ?
C45 N1 C44 C41 175.8(2) . . . . ?
C46 O1 C27 C9 -99.1(3) . . . . ?
C46 O1 C27 C13 85.3(3) . . . . ?
C47 C23 C24 C1 -175.9(3) . . . . ?
C51 C5 C6 C7 179.1(3) . . . . ?
C55 C11 C12 C13 175.5(3) . . . . ?
C59 C17 C18 C19 175.1(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '60.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '8.4 cm'
_STOE_detector_size_y            '10.6 cm'
_STOE_evaluation_integration_A   6.0
_STOE_evaluation_integration_B   -0.5
_STOE_evaluation_integration_EMS 0.012
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 96.9
_STOE_evaluation_LANA_DXS_max_order -
_STOE_evaluation_LANA_DYS_max_order -
_STOE_evaluation_LANA_FS_max_order 6
_STOE_evaluation_LANA_max_2theta_available 142.5
_STOE_evaluation_LANA_max_2theta_desired 142.5
_STOE_evaluation_LANA_mean_redundancy 4.6
_STOE_evaluation_LANA_number_refls_after_OR 52741
_STOE_evaluation_LANA_number_refls_outliers 6431
_STOE_evaluation_LANA_number_refls_total 59172
_STOE_evaluation_LANA_number_refls_unique 11428
_STOE_evaluation_LANA_number_refls_written 52741
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group -1
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          14.0   29.2   44.4   59.6   74.8   90.0  105.2  120.4  135.6
#----------------------------------------------------------------------------
<Resolution>    5.46   2.95   2.02   1.54   1.25   1.09   0.97   0.89   0.84
N(total)         414   1894   3555   4612   9405  11970  12046  10102   5174
<Redundancy>     4.3    4.5    4.0    3.2    5.2    5.6    5.2    4.6    3.3
Complet. [%%]   100.0  100.0  100.0  100.0   99.6   99.8   99.4   98.1   81.8
<I/sigma>      178.5   87.5   35.0   13.8    7.1    4.7    2.3    1.6    1.1
R(int)         0.011  0.010  0.014  0.025  0.050  0.071  0.147  0.208  0.305
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     SV-1550
_STOE_measurement_max_exposure_per_frame '5.0 s'
_STOE_measurement_mean_exposure_per_frame '4.4 s'
_STOE_measurement_min_exposure_per_frame '3.0 s'
_STOE_measurement_total_exposure_time '4.8 h'
_STOE_measurement_total_frame_number 3958
_STOE_measurement_total_run_number 53
_STOE_measurement_tube_power     '30.0 W'
# start Validation Reply Form
_vrf_PLAT242_sv-1550             
;
PROBLEM: Low 'MainMol' Ueq as Compared to Neighbors of C51 Check 
RESPONSE: This is a result of the high 'MainMol' of the roating methyl groups of the t-butyl units.
;
