# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_ah108_3
_database_code_depnum_ccdc_archive 'CCDC 2224069'
loop_
_audit_author_name
_audit_author_address
'Luca Muenzfeld'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;
_audit_creation_date             2022-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
luca.muenzfeld@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H78 N2 O3 Sm'
_chemical_formula_sum            'C55 H78 N2 O3 Sm'
_chemical_formula_weight         965.54
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.5817(8)
_cell_length_b                   14.3505(6)
_cell_length_c                   13.9019(8)
_cell_angle_alpha                90
_cell_angle_beta                 116.465(4)
_cell_angle_gamma                90
_cell_volume                     2425.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    93777
_cell_measurement_temperature    110
_cell_measurement_theta_max      31.62
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.779
_exptl_absorpt_coefficient_mu    1.255
_exptl_absorpt_correction_T_max  0.8398
_exptl_absorpt_correction_T_min  0.3416
_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, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 6 0.1260
1 -3 -7 0.0830
4 -8 1 0.0720
-1 2 0 0.0660
-10 0 1 0.0550
9 -1 -1 0.0170

_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.072
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            65099
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.822
_diffrn_reflns_theta_min         2.166
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_details      
;
 1325 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.846
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.817
_reflns_number_gt                11804
_reflns_number_total             14294
_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 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.264
_refine_diff_density_min         -2.964
_refine_diff_density_rms         0.253
_refine_ls_abs_structure_details 
;
 Flack x determined using 4973 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.040(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         14294
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.237
_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)+13.6182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.1317
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C34B-C33B \\sim C35A-C33B
 with sigma of 0.01
 C34B-C33B \\sim C35B-C33B
 with sigma of 0.01
 C30-C29 \\sim C33A-C25
 with sigma of 0.01
 C33B-C25 \\sim C30-C29
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C33A \\sim C34A \\sim C35A: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
C33B \\sim C34B \\sim C35B: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Others
 Fixed Sof: C34B(0.5) H34A(0.5) H34B(0.5) H34C(0.5) C33B(0.5) H33B(0.5)
 C35B(0.5) H35A(0.5) H35B(0.5) H35C(0.5) C35A(0.5) H35D(0.5) H35E(0.5)
 H35F(0.5) C34A(0.5) H34D(0.5) H34E(0.5) H34F(0.5) C33A(0.5) H33A(0.5)
5.a Ternary CH refined with riding coordinates:
 C42(H42), C45(H45), C33B(H33B), C30(H30), C33A(H33A)
5.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C53(H53A,H53B), C49(H49A,H49B), C48(H48A,H48B), C50(H50A,
 H50B), C54(H54A,H54B), C55(H55A,H55B), C52(H52A,H52B)
5.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C3(H3), C26(H26), C39(H39), C40(H40), C9(H9), C11(H11), C28(H28),
 C38(H38), C5(H5)
5.d Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C21(H21A,H21B,H21C), C19(H19A,H19B,H19C), C43(H43A,H43B,
 H43C), C46(H46A,H46B,H46C), C18(H18A,H18B,H18C), C34B(H34A,H34B,H34C),
 C17(H17A,H17B,H17C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C15(H15A,H15B,
 H15C), C14(H14A,H14B,H14C), C44(H44A,H44B,H44C), C32(H32A,H32B,H32C), C31(H31A,
 H31B,H31C), C35B(H35A,H35B,H35C), C35A(H35D,H35E,H35F), C34A(H34D,H34E,H34F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.21193(3) 0.53052(4) 0.67493(3) 0.02041(9) Uani 1 1 d . . . . .
N1 N 0.1465(6) 0.6088(4) 0.5035(5) 0.0201(13) Uani 1 1 d . . . . .
C27 C 0.0170(10) 0.8585(8) 0.5434(10) 0.026(3) Uani 1 1 d . . . . .
H27 H -0.011021 0.913956 0.559361 0.031 Uiso 1 1 calc R . . . .
C3 C 0.0906(6) 0.6066(5) 0.3092(6) 0.0166(14) Uani 1 1 d . . . . .
H3 H 0.057381 0.666365 0.298854 0.020 Uiso 1 1 calc R . . . .
O1 O 0.2435(4) 0.4490(4) 0.5276(4) 0.0172(10) Uani 1 1 d . . . . .
C26 C 0.1262(7) 0.8506(6) 0.5768(7) 0.0264(18) Uani 1 1 d . . . . .
H26 H 0.173567 0.900405 0.614920 0.032 Uiso 1 1 calc R . . . .
C29 C -0.0137(9) 0.7061(8) 0.4658(9) 0.024(2) Uani 1 1 d D . . . .
C39 C 0.5951(8) 0.4589(7) 1.0458(7) 0.032(2) Uani 1 1 d . . . . .
H39 H 0.649179 0.472032 1.116781 0.038 Uiso 1 1 calc R . . . .
C51 C 0.3709(10) 0.6587(9) 0.9116(9) 0.044(3) Uani 1 1 d . . . . .
H51A H 0.424272 0.698123 0.899619 0.053 Uiso 1 1 calc R . . . .
H51B H 0.400943 0.594692 0.929431 0.053 Uiso 1 1 calc R . . . .
C53 C -0.1010(7) 0.5202(10) 0.7415(7) 0.032(2) Uani 1 1 d . . . . .
H53A H -0.162818 0.526791 0.668782 0.039 Uiso 1 1 calc R . . . .
H53B H -0.120735 0.550719 0.794424 0.039 Uiso 1 1 calc R . . . .
C10 C 0.4475(7) 0.2191(6) 0.6115(7) 0.0220(16) Uani 1 1 d . . . . .
C25 C 0.1698(6) 0.7706(6) 0.5559(7) 0.0231(16) Uani 1 1 d D . . . .
C24 C 0.0983(7) 0.6953(5) 0.5035(6) 0.0187(15) Uani 1 1 d . . . . .
N2 N 0.3522(5) 0.4097(5) 0.7316(5) 0.0196(13) Uani 1 1 d . . . . .
C1 C 0.1936(6) 0.4824(5) 0.4225(5) 0.0124(13) Uani 1 1 d . . . . .
C47 C 0.5790(12) 0.5969(8) 0.7654(11) 0.041(3) Uani 1 1 d . . . . .
H47A H 0.514818 0.629406 0.763856 0.061 Uiso 1 1 calc GR . . . .
H47B H 0.589424 0.615097 0.702658 0.061 Uiso 1 1 calc GR . . . .
H47C H 0.644517 0.613582 0.831180 0.061 Uiso 1 1 calc GR . . . .
C42 C 0.3116(7) 0.3521(6) 0.9131(7) 0.0243(17) Uani 1 1 d . . . . .
H42 H 0.263547 0.343623 0.834472 0.029 Uiso 1 1 calc R . . . .
C16 C 0.0225(7) 0.5976(6) 0.1073(6) 0.0223(16) Uani 1 1 d . . . . .
C49 C 0.2387(13) 0.7430(10) 0.9442(12) 0.066(4) Uani 1 1 d . . . . .
H49A H 0.183756 0.709331 0.959780 0.079 Uiso 1 1 calc R . . . .
H49B H 0.242244 0.808531 0.967685 0.079 Uiso 1 1 calc R . . . .
C21 C 0.6406(8) 0.1660(8) 0.7202(9) 0.038(2) Uani 1 1 d . . . . .
H21A H 0.665090 0.209097 0.680613 0.057 Uiso 1 1 calc GR . . . .
H21B H 0.689170 0.111551 0.742761 0.057 Uiso 1 1 calc GR . . . .
H21C H 0.642847 0.197489 0.783755 0.057 Uiso 1 1 calc GR . . . .
C19 C 0.0749(9) 0.5705(8) 0.0354(8) 0.039(2) Uani 1 1 d . . . . .
H19A H 0.068514 0.503003 0.023454 0.059 Uiso 1 1 calc GR . . . .
H19B H 0.152740 0.588184 0.069809 0.059 Uiso 1 1 calc GR . . . .
H19C H 0.037323 0.602788 -0.033688 0.059 Uiso 1 1 calc GR . . . .
C48 C 0.2095(9) 0.7382(8) 0.8284(10) 0.044(3) Uani 1 1 d . . . . .
H48A H 0.129155 0.730845 0.785026 0.052 Uiso 1 1 calc R . . . .
H48B H 0.233717 0.795110 0.804767 0.052 Uiso 1 1 calc R . . . .
C2 C 0.1409(7) 0.5693(5) 0.4124(6) 0.0163(14) Uani 1 1 d . . . . .
C36 C 0.4368(6) 0.4194(5) 0.8364(6) 0.0198(15) Uani 1 1 d . . . . .
C41 C 0.5363(7) 0.4626(6) 0.8551(7) 0.0228(16) Uani 1 1 d . . . . .
C45 C 0.5606(9) 0.4927(7) 0.7632(9) 0.026(2) Uani 1 1 d . . . . .
H45 H 0.495003 0.477151 0.694338 0.032 Uiso 1 1 calc R . . . .
C43 C 0.2500(8) 0.4129(8) 0.9575(8) 0.037(2) Uani 1 1 d . . . . .
H43A H 0.292920 0.418532 1.035573 0.056 Uiso 1 1 calc GR . . . .
H43B H 0.178524 0.384578 0.940896 0.056 Uiso 1 1 calc GR . . . .
H43C H 0.238619 0.474909 0.924698 0.056 Uiso 1 1 calc GR . . . .
C46 C 0.6584(8) 0.4417(8) 0.7645(10) 0.040(2) Uani 1 1 d . . . . .
H46A H 0.667152 0.458332 0.700370 0.061 Uiso 1 1 calc GR . . . .
H46B H 0.646738 0.374311 0.765038 0.061 Uiso 1 1 calc GR . . . .
H46C H 0.724905 0.459235 0.828954 0.061 Uiso 1 1 calc GR . . . .
C18 C -0.0930(7) 0.5598(8) 0.0613(8) 0.040(3) Uani 1 1 d . . . . .
H18A H -0.135893 0.585130 -0.011051 0.060 Uiso 1 1 calc GR . . . .
H18B H -0.127147 0.578058 0.107386 0.060 Uiso 1 1 calc GR . . . .
H18C H -0.090988 0.491685 0.057538 0.060 Uiso 1 1 calc GR . . . .
C40 C 0.6138(7) 0.4799(6) 0.9589(7) 0.0280(18) Uani 1 1 d . . . . .
H40 H 0.682044 0.506981 0.970691 0.034 Uiso 1 1 calc R . . . .
C9 C 0.3863(6) 0.2415(6) 0.5048(6) 0.0200(15) Uani 1 1 d . . . . .
H9 H 0.391998 0.203223 0.451784 0.024 Uiso 1 1 calc R . . . .
C4 C 0.0875(7) 0.5588(5) 0.2203(6) 0.0167(15) Uani 1 1 d . . . . .
C37 C 0.4165(8) 0.3975(7) 0.9258(8) 0.0222(18) Uani 1 1 d . . . . .
C8 C 0.3165(6) 0.3178(6) 0.4721(6) 0.0167(14) Uani 1 1 d . . . . .
O3 O 0.0507(5) 0.4855(4) 0.7094(5) 0.0283(13) Uani 1 1 d . . . . .
C34B C 0.375(2) 0.7998(17) 0.681(2) 0.032(4) Uani 0.5 1 d D U P A 2
H34A H 0.448089 0.794759 0.685014 0.048 Uiso 0.5 1 calc GR . P A 2
H34B H 0.370471 0.760686 0.737280 0.048 Uiso 0.5 1 calc GR . P A 2
H34C H 0.360193 0.864841 0.692665 0.048 Uiso 0.5 1 calc GR . P A 2
C50 C 0.3485(13) 0.6978(11) 0.9995(10) 0.068(4) Uani 1 1 d . . . . .
H50A H 0.347340 0.647583 1.047924 0.081 Uiso 1 1 calc R . . . .
H50B H 0.405364 0.743895 1.042355 0.081 Uiso 1 1 calc R . . . .
O2 O 0.2668(6) 0.6582(5) 0.8185(5) 0.0325(14) Uani 1 1 d . . . . .
C20 C 0.5227(8) 0.1346(6) 0.6477(7) 0.0290(18) Uani 1 1 d . . . . .
C13 C 0.3094(6) 0.3710(5) 0.5498(6) 0.0169(14) Uani 1 1 d . . . . .
C12 C 0.3688(6) 0.3527(5) 0.6607(6) 0.0156(14) Uani 1 1 d . . . . .
C17 C 0.0181(11) 0.7037(7) 0.1065(8) 0.047(3) Uani 1 1 d . . . . .
H17A H 0.093048 0.728764 0.140598 0.070 Uiso 1 1 calc GR . . . .
H17B H -0.021987 0.724712 0.146301 0.070 Uiso 1 1 calc GR . . . .
H17C H -0.019717 0.725976 0.032197 0.070 Uiso 1 1 calc GR . . . .
C54 C -0.0707(8) 0.4185(7) 0.7698(8) 0.0313(19) Uani 1 1 d . . . . .
H54A H -0.028149 0.409633 0.848365 0.038 Uiso 1 1 calc R . . . .
H54B H -0.136890 0.378298 0.742689 0.038 Uiso 1 1 calc R . . . .
C55 C -0.0008(8) 0.3988(6) 0.7118(8) 0.0304(19) Uani 1 1 d . . . . .
H55A H 0.055315 0.350876 0.750706 0.036 Uiso 1 1 calc R . . . .
H55B H -0.047342 0.376386 0.637917 0.036 Uiso 1 1 calc R . . . .
C11 C 0.4379(6) 0.2755(6) 0.6883(7) 0.0193(15) Uani 1 1 d . . . . .
H11 H 0.479971 0.260802 0.762101 0.023 Uiso 1 1 calc R . . . .
C23 C 0.4856(8) 0.0687(7) 0.7112(9) 0.037(2) Uani 1 1 d . . . . .
H23A H 0.483764 0.102314 0.771785 0.056 Uiso 1 1 calc GR . . . .
H23B H 0.537157 0.016415 0.738388 0.056 Uiso 1 1 calc GR . . . .
H23C H 0.411887 0.044967 0.664361 0.056 Uiso 1 1 calc GR . . . .
C6 C 0.1949(6) 0.4351(5) 0.3383(6) 0.0183(14) Uani 1 1 d . . . . .
C22 C 0.5255(10) 0.0815(7) 0.5547(9) 0.043(3) Uani 1 1 d . . . . .
H22A H 0.452490 0.055480 0.509651 0.065 Uiso 1 1 calc GR . . . .
H22B H 0.579241 0.030784 0.582528 0.065 Uiso 1 1 calc GR . . . .
H22C H 0.546486 0.123839 0.511663 0.065 Uiso 1 1 calc GR . . . .
C28 C -0.0542(6) 0.7899(6) 0.4878(7) 0.0215(16) Uani 1 1 d . . . . .
H28 H -0.130956 0.798118 0.463753 0.026 Uiso 1 1 calc R . . . .
C38 C 0.4963(7) 0.4185(6) 1.0278(6) 0.0249(17) Uani 1 1 d . . . . .
H38 H 0.482678 0.404716 1.087651 0.030 Uiso 1 1 calc R . . . .
C33B C 0.2870(10) 0.767(4) 0.5689(16) 0.031(3) Uani 0.5 1 d D U P A 2
H33B H 0.303788 0.700607 0.558893 0.038 Uiso 0.5 1 calc R . P A 2
C52 C 0.0026(8) 0.5594(6) 0.7463(8) 0.0294(19) Uani 1 1 d . . . . .
H52A H -0.013255 0.614684 0.699135 0.035 Uiso 1 1 calc R . . . .
H52B H 0.053287 0.577884 0.820666 0.035 Uiso 1 1 calc R . . . .
C5 C 0.1389(7) 0.4740(6) 0.2366(6) 0.0206(16) Uani 1 1 d . . . . .
H5 H 0.136287 0.440806 0.176352 0.025 Uiso 1 1 calc R . . . .
C7 C 0.2502(7) 0.3406(5) 0.3535(6) 0.0197(15) Uani 1 1 d . . . . .
C15 C 0.3261(8) 0.3402(6) 0.2979(7) 0.0261(18) Uani 1 1 d . . . . .
H15A H 0.384196 0.386745 0.331643 0.039 Uiso 1 1 calc GR . . . .
H15B H 0.283047 0.355110 0.221577 0.039 Uiso 1 1 calc GR . . . .
H15C H 0.359245 0.278319 0.305022 0.039 Uiso 1 1 calc GR . . . .
C14 C 0.1617(7) 0.2656(6) 0.3011(6) 0.0251(17) Uani 1 1 d . . . . .
H14A H 0.196359 0.203928 0.315390 0.038 Uiso 1 1 calc GR . . . .
H14B H 0.123558 0.276110 0.223313 0.038 Uiso 1 1 calc GR . . . .
H14C H 0.108703 0.268807 0.330978 0.038 Uiso 1 1 calc GR . . . .
C44 C 0.3330(9) 0.2568(7) 0.9650(8) 0.038(2) Uani 1 1 d . . . . .
H44A H 0.378776 0.263120 1.042578 0.057 Uiso 1 1 calc GR . . . .
H44B H 0.371275 0.217899 0.934290 0.057 Uiso 1 1 calc GR . . . .
H44C H 0.262920 0.227519 0.951709 0.057 Uiso 1 1 calc GR . . . .
C32 C -0.1575(7) 0.5947(6) 0.4657(8) 0.0283(18) Uani 1 1 d . . . . .
H32A H -0.105087 0.565711 0.532930 0.042 Uiso 1 1 calc GR . . . .
H32B H -0.212146 0.548475 0.421757 0.042 Uiso 1 1 calc GR . . . .
H32C H -0.194552 0.646652 0.481801 0.042 Uiso 1 1 calc GR . . . .
C30 C -0.0962(7) 0.6309(6) 0.4043(7) 0.0245(17) Uani 1 1 d D . . . .
H30 H -0.054938 0.577573 0.393217 0.029 Uiso 1 1 calc R . . . .
C31 C -0.1792(7) 0.6653(7) 0.2944(7) 0.0313(19) Uani 1 1 d . . . . .
H31A H -0.225465 0.713619 0.303172 0.047 Uiso 1 1 calc GR . . . .
H31B H -0.225352 0.613149 0.253266 0.047 Uiso 1 1 calc GR . . . .
H31C H -0.140101 0.691238 0.255815 0.047 Uiso 1 1 calc GR . . . .
C35B C 0.3052(17) 0.8280(17) 0.4854(18) 0.031(3) Uani 0.5 1 d D U P A 2
H35A H 0.293017 0.893696 0.496344 0.047 Uiso 0.5 1 calc GR . P A 2
H35B H 0.253332 0.809109 0.412560 0.047 Uiso 0.5 1 calc GR . P A 2
H35C H 0.380654 0.819803 0.495017 0.047 Uiso 0.5 1 calc GR . P A 2
C35A C 0.3028(16) 0.7857(16) 0.4900(18) 0.029(3) Uani 0.5 1 d D U P A 1
H35D H 0.275211 0.848787 0.465592 0.043 Uiso 0.5 1 calc GR . P A 1
H35E H 0.259674 0.740698 0.433973 0.043 Uiso 0.5 1 calc GR . P A 1
H35F H 0.380230 0.781881 0.504566 0.043 Uiso 0.5 1 calc GR . P A 1
C34A C 0.3613(19) 0.8253(15) 0.681(2) 0.027(3) Uani 0.5 1 d . U P A 1
H34D H 0.438718 0.818112 0.697139 0.040 Uiso 0.5 1 calc GR . P A 1
H34E H 0.351582 0.807967 0.744842 0.040 Uiso 0.5 1 calc GR . P A 1
H34F H 0.338967 0.890361 0.662565 0.040 Uiso 0.5 1 calc GR . P A 1
C33A C 0.2925(10) 0.764(3) 0.5902(18) 0.028(3) Uani 0.5 1 d D U P A 1
H33A H 0.316111 0.698248 0.611020 0.033 Uiso 0.5 1 calc R . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 N1 2.418(7) . ?
Sm1 O1 2.554(5) . ?
Sm1 N2 2.433(7) . ?
Sm1 O3 2.526(6) . ?
Sm1 O2 2.564(6) . ?
N1 C24 1.403(10) . ?
N1 C2 1.358(10) . ?
C27 H27 0.9500 . ?
C27 C26 1.347(14) . ?
C27 C28 1.355(14) . ?
C3 H3 0.9500 . ?
C3 C2 1.393(11) . ?
C3 C4 1.396(10) . ?
O1 C1 1.394(8) . ?
O1 C13 1.380(9) . ?
C26 H26 0.9500 . ?
C26 C25 1.380(11) . ?
C29 C24 1.379(13) . ?
C29 C28 1.411(14) . ?
C29 C30 1.516(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.374(13) . ?
C39 C38 1.378(12) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C50 1.496(18) . ?
C51 O2 1.430(12) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.521(17) . ?
C53 C52 1.488(13) . ?
C10 C9 1.376(11) . ?
C10 C20 1.520(11) . ?
C10 C11 1.391(11) . ?
C25 C24 1.418(11) . ?
C25 C33B 1.521(13) . ?
C25 C33A 1.518(12) . ?
N2 C36 1.403(10) . ?
N2 C12 1.374(10) . ?
C1 C2 1.413(10) . ?
C1 C6 1.360(10) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C45 1.514(15) . ?
C42 H42 1.0000 . ?
C42 C43 1.518(13) . ?
C42 C37 1.504(12) . ?
C42 C44 1.513(13) . ?
C16 C19 1.513(12) . ?
C16 C18 1.506(12) . ?
C16 C4 1.523(11) . ?
C16 C17 1.525(13) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C48 1.478(18) . ?
C49 C50 1.49(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C20 1.531(14) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 O2 1.426(12) . ?
C36 C41 1.402(11) . ?
C36 C37 1.423(12) . ?
C41 C45 1.517(13) . ?
C41 C40 1.378(12) . ?
C45 H45 1.0000 . ?
C45 C46 1.510(14) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C40 H40 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.386(11) . ?
C4 C5 1.371(11) . ?
C37 C38 1.381(12) . ?
C8 C13 1.360(10) . ?
C8 C7 1.521(11) . ?
O3 C55 1.434(11) . ?
O3 C52 1.453(10) . ?
C34B H34A 0.9800 . ?
C34B H34B 0.9800 . ?
C34B H34C 0.9800 . ?
C34B C33B 1.56(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C20 C23 1.525(14) . ?
C20 C22 1.516(13) . ?
C13 C12 1.411(11) . ?
C12 C11 1.390(10) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.520(12) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C11 H11 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C6 C5 1.389(11) . ?
C6 C7 1.519(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C28 H28 0.9500 . ?
C38 H38 0.9500 . ?
C33B H33B 1.0000 . ?
C33B C35B 1.56(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C5 H5 0.9500 . ?
C7 C15 1.539(11) . ?
C7 C14 1.534(11) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C30 1.525(11) . ?
C30 H30 1.0000 . ?
C30 C31 1.521(13) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C35B H35A 0.9800 . ?
C35B H35B 0.9800 . ?
C35B H35C 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C35A C33A 1.49(3) . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C34A C33A 1.48(3) . ?
C33A H33A 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sm1 O1 62.74(19) . . ?
N1 Sm1 N2 122.8(2) . . ?
N1 Sm1 O3 109.7(2) . . ?
N1 Sm1 O2 106.7(2) . . ?
O1 Sm1 O2 149.0(2) . . ?
N2 Sm1 O1 63.03(19) . . ?
N2 Sm1 O3 112.1(2) . . ?
N2 Sm1 O2 110.1(2) . . ?
O3 Sm1 O1 120.28(19) . . ?
O3 Sm1 O2 90.6(2) . . ?
C24 N1 Sm1 112.2(5) . . ?
C2 N1 Sm1 124.6(5) . . ?
C2 N1 C24 122.5(7) . . ?
C26 C27 H27 119.0 . . ?
C26 C27 C28 122.1(9) . . ?
C28 C27 H27 119.0 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.0(7) . . ?
C4 C3 H3 119.0 . . ?
C1 O1 Sm1 120.4(4) . . ?
C13 O1 Sm1 121.1(4) . . ?
C13 O1 C1 118.4(6) . . ?
C27 C26 H26 119.8 . . ?
C27 C26 C25 120.5(8) . . ?
C25 C26 H26 119.8 . . ?
C24 C29 C28 119.0(9) . . ?
C24 C29 C30 123.2(9) . . ?
C28 C29 C30 117.9(9) . . ?
C40 C39 H39 120.7 . . ?
C40 C39 C38 118.6(8) . . ?
C38 C39 H39 120.7 . . ?
H51A C51 H51B 108.8 . . ?
C50 C51 H51A 110.7 . . ?
C50 C51 H51B 110.7 . . ?
O2 C51 H51A 110.7 . . ?
O2 C51 H51B 110.7 . . ?
O2 C51 C50 105.1(11) . . ?
H53A C53 H53B 109.2 . . ?
C54 C53 H53A 111.3 . . ?
C54 C53 H53B 111.3 . . ?
C52 C53 H53A 111.3 . . ?
C52 C53 H53B 111.3 . . ?
C52 C53 C54 102.1(8) . . ?
C9 C10 C20 122.5(8) . . ?
C9 C10 C11 118.2(7) . . ?
C11 C10 C20 119.3(7) . . ?
C26 C25 C24 118.8(7) . . ?
C26 C25 C33B 122(2) . . ?
C26 C25 C33A 119.9(18) . . ?
C24 C25 C33B 118(2) . . ?
C24 C25 C33A 121.3(18) . . ?
N1 C24 C25 117.5(7) . . ?
C29 C24 N1 122.3(8) . . ?
C29 C24 C25 119.7(8) . . ?
C36 N2 Sm1 115.2(5) . . ?
C12 N2 Sm1 123.1(5) . . ?
C12 N2 C36 118.9(7) . . ?
O1 C1 C2 113.3(6) . . ?
C6 C1 O1 123.0(7) . . ?
C6 C1 C2 123.7(7) . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
C43 C42 H42 107.7 . . ?
C37 C42 H42 107.7 . . ?
C37 C42 C43 111.6(8) . . ?
C37 C42 C44 111.4(8) . . ?
C44 C42 H42 107.7 . . ?
C44 C42 C43 110.5(8) . . ?
C19 C16 C4 111.2(7) . . ?
C19 C16 C17 106.3(8) . . ?
C18 C16 C19 109.5(8) . . ?
C18 C16 C4 108.8(7) . . ?
C18 C16 C17 109.0(8) . . ?
C4 C16 C17 112.0(7) . . ?
H49A C49 H49B 108.8 . . ?
C48 C49 H49A 110.7 . . ?
C48 C49 H49B 110.7 . . ?
C48 C49 C50 105.2(10) . . ?
C50 C49 H49A 110.7 . . ?
C50 C49 H49B 110.7 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C49 C48 H48A 110.9 . . ?
C49 C48 H48B 110.9 . . ?
H48A C48 H48B 108.9 . . ?
O2 C48 C49 104.5(10) . . ?
O2 C48 H48A 110.9 . . ?
O2 C48 H48B 110.9 . . ?
N1 C2 C3 126.7(7) . . ?
N1 C2 C1 117.4(7) . . ?
C3 C2 C1 115.8(7) . . ?
N2 C36 C37 119.8(7) . . ?
C41 C36 N2 120.8(7) . . ?
C41 C36 C37 118.8(8) . . ?
C36 C41 C45 121.5(8) . . ?
C40 C41 C36 119.8(8) . . ?
C40 C41 C45 118.6(8) . . ?
C47 C45 C41 111.0(10) . . ?
C47 C45 H45 107.9 . . ?
C41 C45 H45 107.9 . . ?
C46 C45 C47 110.0(11) . . ?
C46 C45 C41 111.9(9) . . ?
C46 C45 H45 107.9 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C39 C40 C41 121.9(8) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 H40 119.1 . . ?
C10 C9 H9 118.9 . . ?
C10 C9 C8 122.3(7) . . ?
C8 C9 H9 118.9 . . ?
C3 C4 C16 120.6(7) . . ?
C5 C4 C3 118.5(7) . . ?
C5 C4 C16 120.8(7) . . ?
C36 C37 C42 122.3(8) . . ?
C38 C37 C42 118.9(8) . . ?
C38 C37 C36 118.7(8) . . ?
C9 C8 C7 120.9(7) . . ?
C13 C8 C9 117.6(7) . . ?
C13 C8 C7 121.5(7) . . ?
C55 O3 Sm1 134.4(5) . . ?
C55 O3 C52 108.9(6) . . ?
C52 O3 Sm1 116.4(5) . . ?
H34A C34B H34B 109.5 . . ?
H34A C34B H34C 109.5 . . ?
H34B C34B H34C 109.5 . . ?
C33B C34B H34A 109.5 . . ?
C33B C34B H34B 109.5 . . ?
C33B C34B H34C 109.5 . . ?
C51 C50 H50A 110.7 . . ?
C51 C50 H50B 110.7 . . ?
C49 C50 C51 105.3(11) . . ?
C49 C50 H50A 110.7 . . ?
C49 C50 H50B 110.7 . . ?
H50A C50 H50B 108.8 . . ?
C51 O2 Sm1 122.3(6) . . ?
C48 O2 Sm1 132.0(6) . . ?
C48 O2 C51 105.7(8) . . ?
C10 C20 C21 109.5(8) . . ?
C10 C20 C23 109.9(7) . . ?
C23 C20 C21 108.6(8) . . ?
C22 C20 C10 112.8(8) . . ?
C22 C20 C21 107.1(8) . . ?
C22 C20 C23 108.8(9) . . ?
O1 C13 C12 113.1(6) . . ?
C8 C13 O1 123.2(7) . . ?
C8 C13 C12 123.8(7) . . ?
N2 C12 C13 118.5(6) . . ?
N2 C12 C11 125.6(7) . . ?
C11 C12 C13 115.8(7) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C53 C54 H54A 111.4 . . ?
C53 C54 H54B 111.4 . . ?
H54A C54 H54B 109.3 . . ?
C55 C54 C53 101.6(7) . . ?
C55 C54 H54A 111.4 . . ?
C55 C54 H54B 111.4 . . ?
O3 C55 C54 106.1(7) . . ?
O3 C55 H55A 110.5 . . ?
O3 C55 H55B 110.5 . . ?
C54 C55 H55A 110.5 . . ?
C54 C55 H55B 110.5 . . ?
H55A C55 H55B 108.7 . . ?
C10 C11 H11 118.8 . . ?
C12 C11 C10 122.3(8) . . ?
C12 C11 H11 118.8 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C1 C6 C5 117.7(7) . . ?
C1 C6 C7 121.4(7) . . ?
C5 C6 C7 120.9(7) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C27 C28 C29 119.7(9) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C39 C38 C37 122.2(8) . . ?
C39 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
C25 C33B C34B 113.5(18) . . ?
C25 C33B H33B 108.0 . . ?
C25 C33B C35B 113.3(18) . . ?
C34B C33B H33B 108.0 . . ?
C34B C33B C35B 106(3) . . ?
C35B C33B H33B 108.0 . . ?
C53 C52 H52A 110.6 . . ?
C53 C52 H52B 110.6 . . ?
O3 C52 C53 105.9(8) . . ?
O3 C52 H52A 110.6 . . ?
O3 C52 H52B 110.6 . . ?
H52A C52 H52B 108.7 . . ?
C4 C5 C6 122.1(7) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C8 C7 C15 109.8(7) . . ?
C8 C7 C14 108.9(6) . . ?
C6 C7 C8 111.1(6) . . ?
C6 C7 C15 109.5(7) . . ?
C6 C7 C14 109.0(7) . . ?
C14 C7 C15 108.4(7) . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
C29 C30 C32 112.2(8) . . ?
C29 C30 H30 108.0 . . ?
C29 C30 C31 111.5(8) . . ?
C32 C30 H30 108.0 . . ?
C31 C30 C32 109.1(7) . . ?
C31 C30 H30 108.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33B C35B H35A 109.5 . . ?
C33B C35B H35B 109.5 . . ?
C33B C35B H35C 109.5 . . ?
H35A C35B H35B 109.5 . . ?
H35A C35B H35C 109.5 . . ?
H35B C35B H35C 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C33A C35A H35D 109.5 . . ?
C33A C35A H35E 109.5 . . ?
C33A C35A H35F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
C25 C33A H33A 108.3 . . ?
C35A C33A C25 103.9(15) . . ?
C35A C33A H33A 108.3 . . ?
C34A C33A C25 115(2) . . ?
C34A C33A C35A 113(3) . . ?
C34A C33A H33A 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 N1 C24 C29 -96.1(9) . . . . ?
Sm1 N1 C24 C25 76.4(8) . . . . ?
Sm1 N1 C2 C3 170.7(6) . . . . ?
Sm1 N1 C2 C1 -11.1(9) . . . . ?
Sm1 O1 C1 C2 8.6(7) . . . . ?
Sm1 O1 C1 C6 -170.7(6) . . . . ?
Sm1 O1 C13 C8 170.6(5) . . . . ?
Sm1 O1 C13 C12 -9.8(8) . . . . ?
Sm1 N2 C36 C41 -95.7(8) . . . . ?
Sm1 N2 C36 C37 75.2(8) . . . . ?
Sm1 N2 C12 C13 6.6(9) . . . . ?
Sm1 N2 C12 C11 -171.6(6) . . . . ?
Sm1 O3 C55 C54 163.3(6) . . . . ?
Sm1 O3 C52 C53 170.1(5) . . . . ?
C27 C26 C25 C24 -3.0(14) . . . . ?
C27 C26 C25 C33B 165.8(12) . . . . ?
C27 C26 C25 C33A 177.6(15) . . . . ?
C3 C4 C5 C6 -0.8(11) . . . . ?
O1 C1 C2 N1 0.9(9) . . . . ?
O1 C1 C2 C3 179.3(7) . . . . ?
O1 C1 C6 C5 177.8(7) . . . . ?
O1 C1 C6 C7 1.0(11) . . . . ?
O1 C13 C12 N2 2.4(10) . . . . ?
O1 C13 C12 C11 -179.2(6) . . . . ?
C26 C27 C28 C29 2(2) . . . . ?
C26 C25 C24 N1 -166.9(8) . . . . ?
C26 C25 C24 C29 5.9(13) . . . . ?
C26 C25 C33B C34B 53(3) . . . . ?
C26 C25 C33B C35B -68(3) . . . . ?
C26 C25 C33A C35A -99(2) . . . . ?
C26 C25 C33A C34A 25(3) . . . . ?
C53 C54 C55 O3 29.8(10) . . . . ?
C10 C9 C8 C13 -0.4(12) . . . . ?
C10 C9 C8 C7 179.9(7) . . . . ?
C24 N1 C2 C3 1.1(12) . . . . ?
C24 N1 C2 C1 179.3(6) . . . . ?
C24 C29 C28 C27 1.3(18) . . . . ?
C24 C29 C30 C32 115.0(10) . . . . ?
C24 C29 C30 C31 -122.3(10) . . . . ?
C24 C25 C33B C34B -138(3) . . . . ?
C24 C25 C33B C35B 101(3) . . . . ?
C24 C25 C33A C35A 82(3) . . . . ?
C24 C25 C33A C34A -154(2) . . . . ?
N2 C36 C41 C45 -5.6(12) . . . . ?
N2 C36 C41 C40 173.4(8) . . . . ?
N2 C36 C37 C42 8.2(12) . . . . ?
N2 C36 C37 C38 -172.0(8) . . . . ?
N2 C12 C11 C10 177.7(7) . . . . ?
C1 O1 C13 C8 -9.1(10) . . . . ?
C1 O1 C13 C12 170.5(6) . . . . ?
C1 C6 C5 C4 2.6(11) . . . . ?
C1 C6 C7 C8 -9.7(10) . . . . ?
C1 C6 C7 C15 -131.1(8) . . . . ?
C1 C6 C7 C14 110.4(8) . . . . ?
C42 C37 C38 C39 179.1(9) . . . . ?
C16 C4 C5 C6 -177.3(8) . . . . ?
C49 C48 O2 Sm1 140.8(8) . . . . ?
C49 C48 O2 C51 -38.4(12) . . . . ?
C19 C16 C4 C3 149.0(8) . . . . ?
C19 C16 C4 C5 -34.6(11) . . . . ?
C48 C49 C50 C51 -6.7(14) . . . . ?
C2 N1 C24 C29 74.6(11) . . . . ?
C2 N1 C24 C25 -112.9(9) . . . . ?
C2 C3 C4 C16 174.2(7) . . . . ?
C2 C3 C4 C5 -2.2(11) . . . . ?
C2 C1 C6 C5 -1.5(11) . . . . ?
C2 C1 C6 C7 -178.3(6) . . . . ?
C36 N2 C12 C13 -153.9(7) . . . . ?
C36 N2 C12 C11 28.0(11) . . . . ?
C36 C41 C45 C47 119.3(12) . . . . ?
C36 C41 C45 C46 -117.3(10) . . . . ?
C36 C41 C40 C39 -2.4(14) . . . . ?
C36 C37 C38 C39 -0.8(14) . . . . ?
C41 C36 C37 C42 179.3(8) . . . . ?
C41 C36 C37 C38 -0.9(12) . . . . ?
C45 C41 C40 C39 176.6(9) . . . . ?
C43 C42 C37 C36 -119.6(9) . . . . ?
C43 C42 C37 C38 60.6(11) . . . . ?
C18 C16 C4 C3 -90.3(9) . . . . ?
C18 C16 C4 C5 86.1(9) . . . . ?
C40 C39 C38 C37 0.8(15) . . . . ?
C40 C41 C45 C47 -59.7(13) . . . . ?
C40 C41 C45 C46 63.6(12) . . . . ?
C9 C10 C20 C21 121.4(9) . . . . ?
C9 C10 C20 C23 -119.4(9) . . . . ?
C9 C10 C20 C22 2.3(13) . . . . ?
C9 C10 C11 C12 0.2(12) . . . . ?
C9 C8 C13 O1 179.6(7) . . . . ?
C9 C8 C13 C12 0.1(11) . . . . ?
C9 C8 C7 C6 -170.7(7) . . . . ?
C9 C8 C7 C15 -49.5(10) . . . . ?
C9 C8 C7 C14 69.1(9) . . . . ?
C4 C3 C2 N1 -178.5(8) . . . . ?
C4 C3 C2 C1 3.2(10) . . . . ?
C37 C36 C41 C45 -176.6(8) . . . . ?
C37 C36 C41 C40 2.4(12) . . . . ?
C8 C13 C12 N2 -178.0(7) . . . . ?
C8 C13 C12 C11 0.4(11) . . . . ?
C50 C51 O2 Sm1 -145.3(8) . . . . ?
C50 C51 O2 C48 34.0(12) . . . . ?
C50 C49 C48 O2 27.3(13) . . . . ?
O2 C51 C50 C49 -16.1(14) . . . . ?
C20 C10 C9 C8 179.0(8) . . . . ?
C20 C10 C11 C12 -178.5(8) . . . . ?
C13 O1 C1 C2 -171.7(6) . . . . ?
C13 O1 C1 C6 8.9(10) . . . . ?
C13 C8 C7 C6 9.6(10) . . . . ?
C13 C8 C7 C15 130.8(8) . . . . ?
C13 C8 C7 C14 -110.6(8) . . . . ?
C13 C12 C11 C10 -0.5(11) . . . . ?
C12 N2 C36 C41 66.2(10) . . . . ?
C12 N2 C36 C37 -122.9(8) . . . . ?
C17 C16 C4 C3 30.3(12) . . . . ?
C17 C16 C4 C5 -153.4(9) . . . . ?
C54 C53 C52 O3 34.0(9) . . . . ?
C55 O3 C52 C53 -15.8(9) . . . . ?
C11 C10 C9 C8 0.3(12) . . . . ?
C11 C10 C20 C21 -59.9(11) . . . . ?
C11 C10 C20 C23 59.3(11) . . . . ?
C11 C10 C20 C22 -179.1(9) . . . . ?
C6 C1 C2 N1 -179.8(8) . . . . ?
C6 C1 C2 C3 -1.3(10) . . . . ?
C28 C27 C26 C25 -0.7(17) . . . . ?
C28 C29 C24 N1 167.4(8) . . . . ?
C28 C29 C24 C25 -4.9(14) . . . . ?
C28 C29 C30 C32 -63.1(12) . . . . ?
C28 C29 C30 C31 59.7(12) . . . . ?
C38 C39 C40 C41 0.8(15) . . . . ?
C33B C25 C24 N1 23.8(14) . . . . ?
C33B C25 C24 C29 -163.5(12) . . . . ?
C52 C53 C54 C55 -38.5(9) . . . . ?
C52 O3 C55 C54 -9.3(10) . . . . ?
C5 C6 C7 C8 173.6(7) . . . . ?
C5 C6 C7 C15 52.2(10) . . . . ?
C5 C6 C7 C14 -66.3(9) . . . . ?
C7 C8 C13 O1 -0.7(11) . . . . ?
C7 C8 C13 C12 179.8(7) . . . . ?
C7 C6 C5 C4 179.4(7) . . . . ?
C44 C42 C37 C36 116.4(10) . . . . ?
C44 C42 C37 C38 -63.4(11) . . . . ?
C30 C29 C24 N1 -10.6(15) . . . . ?
C30 C29 C24 C25 177.0(9) . . . . ?
C30 C29 C28 C27 179.4(7) . . . . ?
C33A C25 C24 N1 12.5(16) . . . . ?
C33A C25 C24 C29 -174.8(14) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ahucr_11_sv
_database_code_depnum_ccdc_archive 'CCDC 2224070'
loop_
_audit_author_name
_audit_author_address
'Luca Muenzfeld'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;
_audit_creation_date             2022-04-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
luca.muenzfeld@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H78 N2 O3 Yb'
_chemical_formula_sum            'C55 H78 N2 O3 Yb'
_chemical_formula_weight         988.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.5124(14)
_cell_length_b                   15.2519(11)
_cell_length_c                   35.298(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9966.5(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    19986
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.09
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.802
_exptl_absorpt_coefficient_mu    1.920
_exptl_absorpt_correction_T_max  0.9463
_exptl_absorpt_correction_T_min  0.5260
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             4128
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 3 0.0120
0 1 -3 0.0210
5 2 2 0.0480
-5 -2 -2 0.0720
-2 3 7 0.0140
2 -3 -6 0.0340

_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.033
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            31881
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.520
_diffrn_reflns_theta_min         2.200
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_details      
;
 297 frames, detector distance = 80 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, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7910
_reflns_number_total             12120
_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 1.34.0.0 (STOE, 2019)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)
;
_computing_data_reduction        
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
;
_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 1.88, Darmstadt 2019
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.449
_refine_diff_density_min         -1.739
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         12120
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0647
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+91.7915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1534
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C33A-C35A \\sim C34A-C33A
 with sigma of 0.01
 C34B-C33B \\sim C35B-C33B
 with sigma of 0.01
 C29-C33B \\sim C30-C25
 with sigma of 0.01
 C30-C25 \\sim C33A-C29
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C35B \\sim C33B \\sim C34B: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
C35A \\sim C33A \\sim C34A: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
C33B \\sim C29: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
4. Others
 Fixed Sof: C33B(0.5) H33B(0.5) C34B(0.5) H34A(0.5) H34B(0.5) H34C(0.5)
 C35B(0.5) H35A(0.5) H35B(0.5) H35C(0.5) C35A(0.5) H35D(0.5) H35E(0.5)
 H35F(0.5) C33A(0.5) H33A(0.5) C34A(0.5) H34D(0.5) H34E(0.5) H34F(0.5)
5.a Ternary CH refined with riding coordinates:
 C42(H42), C45(H45), C30(H30), C33B(H33B), C33A(H33A)
5.b Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C50(H50A,H50B), C55(H55A,H55B), C51(H51A,H51B), C49(H49A,
 H49B), C53(H53A,H53B), C52(H52A,H52B), C54(H54A,H54B)
5.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C40(H40), C38(H38), C11(H11), C3(H3), C5(H5), C39(H39), C28(H28),
 C26(H26), C27(H27)
5.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C15(H15A,H15B,H15C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C21(H21A,H21B,H21C), C19(H19A,H19B,H19C), C18(H18A,
 H18B,H18C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C32(H32A,H32B,H32C),
 C47(H47A,H47B,H47C), C31(H31A,H31B,H31C), C34B(H34A,H34B,H34C), C46(H46A,H46B,
 H46C), C35B(H35A,H35B,H35C), C35A(H35D,H35E,H35F), C34A(H34D,H34E,H34F)
;
_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
Yb1 Yb 0.56072(2) 0.39572(2) 0.36044(2) 0.02658(9) Uani 1 1 d . . . . .
O1 O 0.5621(2) 0.5079(2) 0.40821(10) 0.0146(8) Uani 1 1 d . . . . .
N2 N 0.6422(3) 0.3662(3) 0.40853(13) 0.0159(10) Uani 1 1 d . . . . .
N1 N 0.5032(3) 0.5254(3) 0.34148(14) 0.0182(11) Uani 1 1 d . . . . .
O3 O 0.5956(3) 0.3113(4) 0.30767(15) 0.0411(14) Uani 1 1 d . . . . .
C6 C 0.5298(3) 0.6544(4) 0.42826(16) 0.0126(11) Uani 1 1 d . . . . .
C1 C 0.5307(3) 0.5893(4) 0.40162(15) 0.0121(11) Uani 1 1 d . . . . .
C2 C 0.5000(3) 0.5975(4) 0.36498(15) 0.0150(11) Uani 1 1 d . . . . .
C9 C 0.6525(3) 0.5401(4) 0.49984(17) 0.0176(12) Uani 1 1 d . . . . .
H9 H 0.654501 0.580941 0.520151 0.021 Uiso 1 1 calc R U . . .
C36 C 0.6898(3) 0.2932(4) 0.40600(16) 0.0154(12) Uani 1 1 d . . . . .
O2 O 0.4637(3) 0.3015(4) 0.37187(16) 0.0447(14) Uani 1 1 d . . . . .
C40 C 0.7128(3) 0.1372(4) 0.41144(18) 0.0205(13) Uani 1 1 d . . . . .
H40 H 0.697988 0.080848 0.419819 0.025 Uiso 1 1 calc R U . . .
C8 C 0.6080(3) 0.5586(4) 0.46894(16) 0.0144(12) Uani 1 1 d . . . . .
C24 C 0.4873(4) 0.5359(4) 0.30224(17) 0.0194(13) Uani 1 1 d . . . . .
C13 C 0.6068(3) 0.4985(4) 0.44015(16) 0.0152(12) Uani 1 1 d . . . . .
C7 C 0.5604(3) 0.6413(4) 0.46783(15) 0.0137(10) Uani 1 1 d . . . . .
C38 C 0.7994(3) 0.2286(4) 0.38123(17) 0.0197(13) Uani 1 1 d . . . . .
H38 H 0.844612 0.234958 0.368751 0.024 Uiso 1 1 calc R U . . .
C41 C 0.6694(3) 0.2093(4) 0.41876(18) 0.0191(13) Uani 1 1 d . . . . .
C12 C 0.6482(3) 0.4204(4) 0.43984(16) 0.0144(12) Uani 1 1 d . . . . .
C10 C 0.6937(3) 0.4647(4) 0.50203(16) 0.0166(12) Uani 1 1 d . . . . .
C11 C 0.6920(3) 0.4062(4) 0.47157(16) 0.0174(12) Uani 1 1 d . . . . .
H11 H 0.721470 0.355248 0.472416 0.021 Uiso 1 1 calc R U . . .
C14 C 0.4983(3) 0.6297(4) 0.49579(18) 0.0194(13) Uani 1 1 d . . . . .
H14A H 0.467300 0.681738 0.495207 0.029 Uiso 1 1 calc R U . . .
H14B H 0.517771 0.621840 0.521380 0.029 Uiso 1 1 calc R U . . .
H14C H 0.469926 0.577936 0.488731 0.029 Uiso 1 1 calc R U . . .
C4 C 0.4660(3) 0.7471(4) 0.38325(17) 0.0173(12) Uani 1 1 d . . . . .
C25 C 0.4215(4) 0.5015(5) 0.28750(18) 0.0259(15) Uani 1 1 d D . . . .
C3 C 0.4691(3) 0.6789(4) 0.35667(18) 0.0186(12) Uani 1 1 d . . . . .
H3 H 0.449500 0.688340 0.332140 0.022 Uiso 1 1 calc R U . . .
C5 C 0.4960(3) 0.7341(4) 0.41896(18) 0.0170(12) Uani 1 1 d . . . . .
H5 H 0.493649 0.779649 0.437283 0.020 Uiso 1 1 calc R U . . .
C37 C 0.7579(3) 0.3034(4) 0.38783(18) 0.0167(12) Uani 1 1 d . . . . .
C39 C 0.7779(3) 0.1462(4) 0.39198(18) 0.0215(13) Uani 1 1 d . . . . .
H39 H 0.806642 0.096369 0.386269 0.026 Uiso 1 1 calc R U . . .
C17 C 0.3477(4) 0.8143(5) 0.3646(2) 0.0297(15) Uani 1 1 d . . . . .
H17A H 0.343822 0.772824 0.343526 0.045 Uiso 1 1 calc R U . . .
H17B H 0.322810 0.868909 0.358031 0.045 Uiso 1 1 calc R U . . .
H17C H 0.325438 0.788810 0.387284 0.045 Uiso 1 1 calc R U . . .
C29 C 0.5383(3) 0.5727(5) 0.27787(18) 0.0254(14) Uani 1 1 d D U . . .
C15 C 0.6070(4) 0.7218(4) 0.47925(18) 0.0218(14) Uani 1 1 d . . . . .
H15A H 0.649036 0.725735 0.462483 0.033 Uiso 1 1 calc R U . . .
H15B H 0.623229 0.715054 0.505506 0.033 Uiso 1 1 calc R U . . .
H15C H 0.578018 0.775312 0.476952 0.033 Uiso 1 1 calc R U . . .
C42 C 0.7873(3) 0.3934(4) 0.3770(2) 0.0248(14) Uani 1 1 d . . . . .
H42 H 0.750717 0.438279 0.384608 0.030 Uiso 1 1 calc R U . . .
C45 C 0.6006(4) 0.1962(4) 0.4421(2) 0.0301(17) Uani 1 1 d . . . . .
H45 H 0.577177 0.254971 0.444697 0.036 Uiso 1 1 calc R U . . .
C22 C 0.8161(4) 0.4187(5) 0.5268(2) 0.0294(16) Uani 1 1 d . . . . .
H22A H 0.838615 0.469133 0.514254 0.044 Uiso 1 1 calc R U . . .
H22B H 0.816197 0.368388 0.509531 0.044 Uiso 1 1 calc R U . . .
H22C H 0.843416 0.404015 0.549715 0.044 Uiso 1 1 calc R U . . .
C20 C 0.7384(3) 0.4415(4) 0.53750(17) 0.0191(13) Uani 1 1 d . . . . .
C28 C 0.5246(4) 0.5717(5) 0.23900(19) 0.0343(18) Uani 1 1 d . . . . .
H28 H 0.558913 0.596915 0.222204 0.041 Uiso 1 1 calc R U . . .
C16 C 0.4274(3) 0.8336(4) 0.37252(18) 0.0221(14) Uani 1 1 d . . . . .
C23 C 0.7414(4) 0.5184(5) 0.56542(19) 0.0339(18) Uani 1 1 d . . . . .
H23A H 0.769923 0.501629 0.587638 0.051 Uiso 1 1 calc R U . . .
H23B H 0.692232 0.533723 0.573391 0.051 Uiso 1 1 calc R U . . .
H23C H 0.763798 0.569152 0.553085 0.051 Uiso 1 1 calc R U . . .
C21 C 0.7022(4) 0.3654(6) 0.5578(2) 0.041(2) Uani 1 1 d . . . . .
H21A H 0.703065 0.313482 0.541420 0.061 Uiso 1 1 calc R U . . .
H21B H 0.652090 0.380849 0.563634 0.061 Uiso 1 1 calc R U . . .
H21C H 0.728249 0.352786 0.581327 0.061 Uiso 1 1 calc R U . . .
C30 C 0.3629(4) 0.4655(5) 0.3131(2) 0.0322(17) Uani 1 1 d D . . . .
H30 H 0.386956 0.435824 0.335016 0.039 Uiso 1 1 calc R U . . .
C26 C 0.4117(4) 0.5012(5) 0.2482(2) 0.0349(18) Uani 1 1 d . . . . .
H26 H 0.368739 0.476916 0.237867 0.042 Uiso 1 1 calc R U . . .
C27 C 0.4629(4) 0.5352(5) 0.2245(2) 0.0351(18) Uani 1 1 d . . . . .
H27 H 0.455702 0.533554 0.197819 0.042 Uiso 1 1 calc R U . . .
C19 C 0.4315(4) 0.9028(4) 0.4041(2) 0.0310(15) Uani 1 1 d . . . . .
H19A H 0.404174 0.882359 0.426207 0.046 Uiso 1 1 calc R U . . .
H19B H 0.410954 0.958081 0.395025 0.046 Uiso 1 1 calc R U . . .
H19C H 0.482104 0.911919 0.411310 0.046 Uiso 1 1 calc R U . . .
C18 C 0.4630(4) 0.8738(4) 0.3378(2) 0.0295(16) Uani 1 1 d . . . . .
H18A H 0.513903 0.885904 0.343234 0.044 Uiso 1 1 calc R U . . .
H18B H 0.438370 0.928675 0.331205 0.044 Uiso 1 1 calc R U . . .
H18C H 0.459546 0.832845 0.316454 0.044 Uiso 1 1 calc R U . . .
C33B C 0.6103(9) 0.6095(14) 0.2911(11) 0.041(3) Uani 0.5 1 d D U P A 2
H33B H 0.610868 0.612939 0.319380 0.049 Uiso 0.5 1 calc R U P A 2
C43 C 0.8002(5) 0.4029(6) 0.3352(2) 0.047(2) Uani 1 1 d . . . . .
H43A H 0.836104 0.359686 0.327027 0.071 Uiso 1 1 calc R U . . .
H43B H 0.818045 0.462091 0.329839 0.071 Uiso 1 1 calc R U . . .
H43C H 0.754833 0.393130 0.321557 0.071 Uiso 1 1 calc R U . . .
C44 C 0.8565(4) 0.4115(5) 0.3993(2) 0.0367(18) Uani 1 1 d . . . . .
H44A H 0.845071 0.416248 0.426290 0.055 Uiso 1 1 calc R U . . .
H44B H 0.878123 0.466486 0.390459 0.055 Uiso 1 1 calc R U . . .
H44C H 0.890713 0.363290 0.395324 0.055 Uiso 1 1 calc R U . . .
C32 C 0.3167(5) 0.5396(6) 0.3288(2) 0.048(2) Uani 1 1 d . . . . .
H32A H 0.347248 0.580460 0.343030 0.073 Uiso 1 1 calc R U . . .
H32B H 0.279679 0.515303 0.345695 0.073 Uiso 1 1 calc R U . . .
H32C H 0.293277 0.570727 0.307865 0.073 Uiso 1 1 calc R U . . .
C47 C 0.6195(5) 0.1645(6) 0.4826(2) 0.046(2) Uani 1 1 d . . . . .
H47A H 0.574953 0.157474 0.497272 0.070 Uiso 1 1 calc R U . . .
H47B H 0.650676 0.207797 0.494923 0.070 Uiso 1 1 calc R U . . .
H47C H 0.644734 0.108125 0.481102 0.070 Uiso 1 1 calc R U . . .
C31 C 0.3134(5) 0.3981(6) 0.2938(2) 0.047(2) Uani 1 1 d . . . . .
H31A H 0.284351 0.427424 0.274314 0.071 Uiso 1 1 calc R U . . .
H31B H 0.281359 0.371616 0.312675 0.071 Uiso 1 1 calc R U . . .
H31C H 0.342923 0.352308 0.281960 0.071 Uiso 1 1 calc R U . . .
C48 C 0.4286(5) 0.2343(6) 0.3472(3) 0.053(2) Uani 1 1 d . . . . .
H48A H 0.461872 0.184610 0.342693 0.063 Uiso 1 1 calc R U . . .
H48B H 0.415270 0.260286 0.322475 0.063 Uiso 1 1 calc R U . . .
C50 C 0.3449(5) 0.2822(6) 0.3926(3) 0.056(3) Uani 1 1 d . . . . .
H50A H 0.318742 0.327801 0.378099 0.067 Uiso 1 1 calc R U . . .
H50B H 0.315667 0.264937 0.414830 0.067 Uiso 1 1 calc R U . . .
C55 C 0.6390(5) 0.2317(6) 0.3091(2) 0.050(2) Uani 1 1 d . . . . .
H55A H 0.608397 0.179761 0.314227 0.060 Uiso 1 1 calc R U . . .
H55B H 0.676657 0.235917 0.328871 0.060 Uiso 1 1 calc R U . . .
C34B C 0.6285(13) 0.703(2) 0.2738(7) 0.041(4) Uani 0.5 1 d D U P A 2
H34A H 0.643256 0.695813 0.247314 0.061 Uiso 0.5 1 calc R U P A 2
H34B H 0.667908 0.729424 0.288270 0.061 Uiso 0.5 1 calc R U P A 2
H34C H 0.585619 0.740088 0.275167 0.061 Uiso 0.5 1 calc R U P A 2
C51 C 0.4166(4) 0.3126(7) 0.4039(2) 0.046(2) Uani 1 1 d . . . . .
H51A H 0.414661 0.375099 0.411451 0.055 Uiso 1 1 calc R U . . .
H51B H 0.434424 0.277959 0.425738 0.055 Uiso 1 1 calc R U . . .
C49 C 0.3622(6) 0.2036(7) 0.3679(3) 0.064(3) Uani 1 1 d . . . . .
H49A H 0.372339 0.150915 0.383337 0.077 Uiso 1 1 calc R U . . .
H49B H 0.322243 0.190707 0.350077 0.077 Uiso 1 1 calc R U . . .
C46 C 0.5467(4) 0.1368(6) 0.4240(3) 0.053(3) Uani 1 1 d . . . . .
H46A H 0.564704 0.076434 0.424646 0.079 Uiso 1 1 calc R U . . .
H46B H 0.539118 0.154777 0.397636 0.079 Uiso 1 1 calc R U . . .
H46C H 0.500880 0.140307 0.437813 0.079 Uiso 1 1 calc R U . . .
C53 C 0.6176(5) 0.2599(7) 0.2457(2) 0.050(2) Uani 1 1 d . . . . .
H53A H 0.588633 0.211278 0.234927 0.060 Uiso 1 1 calc R U . . .
H53B H 0.639918 0.292930 0.224575 0.060 Uiso 1 1 calc R U . . .
C52 C 0.5709(6) 0.3189(7) 0.2690(2) 0.063(3) Uani 1 1 d . . . . .
H52A H 0.575266 0.380309 0.260163 0.076 Uiso 1 1 calc R U . . .
H52B H 0.519608 0.300947 0.267023 0.076 Uiso 1 1 calc R U . . .
C54 C 0.6721(5) 0.2263(8) 0.2705(3) 0.064(3) Uani 1 1 d . . . . .
H54A H 0.716494 0.262258 0.269048 0.077 Uiso 1 1 calc R U . . .
H54B H 0.684186 0.164886 0.263962 0.077 Uiso 1 1 calc R U . . .
C35B C 0.6734(11) 0.5474(14) 0.2771(5) 0.041(3) Uani 0.5 1 d D U P A 2
H35A H 0.668977 0.537879 0.249768 0.062 Uiso 0.5 1 calc R U P A 2
H35B H 0.670278 0.490972 0.290317 0.062 Uiso 0.5 1 calc R U P A 2
H35C H 0.720113 0.574852 0.282647 0.062 Uiso 0.5 1 calc R U P A 2
C35A C 0.6695(9) 0.5566(13) 0.2922(4) 0.032(3) Uani 0.5 1 d D U P A 1
H35D H 0.657513 0.498318 0.301992 0.048 Uiso 0.5 1 calc R U P A 1
H35E H 0.708906 0.581826 0.307190 0.048 Uiso 0.5 1 calc R U P A 1
H35F H 0.684651 0.551746 0.265660 0.048 Uiso 0.5 1 calc R U P A 1
C33A C 0.6062(10) 0.6132(14) 0.2947(9) 0.032(3) Uani 0.5 1 d D U P A 1
H33A H 0.596069 0.618947 0.322414 0.039 Uiso 0.5 1 calc R U P A 1
C34A C 0.6176(11) 0.702(2) 0.2813(6) 0.033(3) Uani 0.5 1 d D U P A 1
H34D H 0.664614 0.723488 0.290212 0.049 Uiso 0.5 1 calc R U P A 1
H34E H 0.579309 0.740336 0.291185 0.049 Uiso 0.5 1 calc R U P A 1
H34F H 0.616557 0.703084 0.253572 0.049 Uiso 0.5 1 calc R U P A 1


_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 O1 2.402(4) . ?
Yb1 N2 2.315(5) . ?
Yb1 N1 2.344(5) . ?
Yb1 O3 2.355(5) . ?
Yb1 O2 2.336(6) . ?
O1 C1 1.392(6) . ?
O1 C13 1.406(7) . ?
N2 C36 1.423(7) . ?
N2 C12 1.384(7) . ?
N1 C2 1.379(7) . ?
N1 C24 1.425(7) . ?
O3 C55 1.456(10) . ?
O3 C52 1.444(9) . ?
C6 C1 1.367(8) . ?
C6 C7 1.520(7) . ?
C6 C5 1.406(8) . ?
C1 C2 1.418(7) . ?
C2 C3 1.398(8) . ?
C9 H9 0.9500 . ?
C9 C8 1.395(8) . ?
C9 C10 1.383(8) . ?
C36 C41 1.407(8) . ?
C36 C37 1.423(8) . ?
O2 C48 1.493(10) . ?
O2 C51 1.439(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.386(8) . ?
C40 C39 1.393(9) . ?
C8 C13 1.368(8) . ?
C8 C7 1.540(8) . ?
C24 C25 1.425(9) . ?
C24 C29 1.395(9) . ?
C13 C12 1.416(8) . ?
C7 C14 1.525(8) . ?
C7 C15 1.553(8) . ?
C38 H38 0.9500 . ?
C38 C37 1.396(8) . ?
C38 C39 1.372(9) . ?
C41 C45 1.530(9) . ?
C12 C11 1.400(8) . ?
C10 C11 1.397(8) . ?
C10 C20 1.542(8) . ?
C11 H11 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C4 C3 1.402(9) . ?
C4 C5 1.392(8) . ?
C4 C16 1.548(8) . ?
C25 C30 1.516(8) . ?
C25 C26 1.398(9) . ?
C3 H3 0.9500 . ?
C5 H5 0.9500 . ?
C37 C42 1.526(9) . ?
C39 H39 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C16 1.529(9) . ?
C29 C28 1.395(9) . ?
C29 C33B 1.519(10) . ?
C29 C33A 1.521(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C42 H42 1.0000 . ?
C42 C43 1.500(11) . ?
C42 C44 1.528(10) . ?
C45 H45 1.0000 . ?
C45 C47 1.548(11) . ?
C45 C46 1.491(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C20 1.528(9) . ?
C20 C23 1.533(9) . ?
C20 C21 1.519(10) . ?
C28 H28 0.9500 . ?
C28 C27 1.370(11) . ?
C16 C19 1.537(9) . ?
C16 C18 1.522(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C32 1.522(11) . ?
C30 C31 1.538(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.369(11) . ?
C27 H27 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C33B H33B 1.0000 . ?
C33B C34B 1.58(2) . ?
C33B C35B 1.58(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.504(13) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.462(12) . ?
C50 C49 1.515(14) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C54 1.496(13) . ?
C34B H34A 0.9800 . ?
C34B H34B 0.9800 . ?
C34B H34C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C52 1.496(12) . ?
C53 C54 1.430(12) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C35B H35A 0.9800 . ?
C35B H35B 0.9800 . ?
C35B H35C 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C35A C33A 1.46(2) . ?
C33A H33A 1.0000 . ?
C33A C34A 1.45(2) . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 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
N2 Yb1 O1 67.48(15) . . ?
N2 Yb1 N1 132.06(17) . . ?
N2 Yb1 O3 107.15(17) . . ?
N2 Yb1 O2 104.75(19) . . ?
N1 Yb1 O1 66.71(15) . . ?
N1 Yb1 O3 111.11(18) . . ?
O3 Yb1 O1 160.37(18) . . ?
O2 Yb1 O1 108.97(18) . . ?
O2 Yb1 N1 102.64(19) . . ?
O2 Yb1 O3 90.6(2) . . ?
C1 O1 Yb1 121.0(3) . . ?
C1 O1 C13 118.1(4) . . ?
C13 O1 Yb1 119.8(3) . . ?
C36 N2 Yb1 120.7(4) . . ?
C12 N2 Yb1 121.4(4) . . ?
C12 N2 C36 117.9(5) . . ?
C2 N1 Yb1 121.4(4) . . ?
C2 N1 C24 119.1(5) . . ?
C24 N1 Yb1 117.8(4) . . ?
C55 O3 Yb1 125.5(5) . . ?
C52 O3 Yb1 128.0(5) . . ?
C52 O3 C55 105.9(6) . . ?
C1 C6 C7 122.2(5) . . ?
C1 C6 C5 118.2(5) . . ?
C5 C6 C7 119.5(5) . . ?
O1 C1 C2 113.4(5) . . ?
C6 C1 O1 122.6(5) . . ?
C6 C1 C2 124.0(5) . . ?
N1 C2 C1 117.5(5) . . ?
N1 C2 C3 126.8(5) . . ?
C3 C2 C1 115.6(5) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C10 C9 C8 122.5(5) . . ?
N2 C36 C37 119.4(5) . . ?
C41 C36 N2 121.7(5) . . ?
C41 C36 C37 118.8(5) . . ?
C48 O2 Yb1 131.0(5) . . ?
C51 O2 Yb1 121.9(5) . . ?
C51 O2 C48 106.0(6) . . ?
C41 C40 H40 119.5 . . ?
C41 C40 C39 121.0(6) . . ?
C39 C40 H40 119.5 . . ?
C9 C8 C7 121.5(5) . . ?
C13 C8 C9 117.1(5) . . ?
C13 C8 C7 121.4(5) . . ?
C25 C24 N1 119.3(6) . . ?
C29 C24 N1 120.3(6) . . ?
C29 C24 C25 120.1(6) . . ?
O1 C13 C12 113.4(5) . . ?
C8 C13 O1 122.5(5) . . ?
C8 C13 C12 124.1(5) . . ?
C6 C7 C8 110.1(4) . . ?
C6 C7 C14 109.2(5) . . ?
C6 C7 C15 110.0(5) . . ?
C8 C7 C15 108.8(5) . . ?
C14 C7 C8 108.6(5) . . ?
C14 C7 C15 110.0(5) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 H38 118.6 . . ?
C39 C38 C37 122.8(6) . . ?
C36 C41 C45 121.0(5) . . ?
C40 C41 C36 120.4(6) . . ?
C40 C41 C45 118.7(6) . . ?
N2 C12 C13 117.8(5) . . ?
N2 C12 C11 126.3(5) . . ?
C11 C12 C13 115.9(5) . . ?
C9 C10 C11 118.4(5) . . ?
C9 C10 C20 122.1(5) . . ?
C11 C10 C20 119.4(5) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 C12 122.0(6) . . ?
C10 C11 H11 119.0 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 C4 C16 119.2(5) . . ?
C5 C4 C3 119.0(5) . . ?
C5 C4 C16 121.8(6) . . ?
C24 C25 C30 121.8(6) . . ?
C26 C25 C24 118.3(6) . . ?
C26 C25 C30 119.9(6) . . ?
C2 C3 C4 122.4(6) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.8(6) . . ?
C4 C5 H5 119.6 . . ?
C36 C37 C42 121.9(5) . . ?
C38 C37 C36 118.3(6) . . ?
C38 C37 C42 119.8(5) . . ?
C40 C39 H39 120.7 . . ?
C38 C39 C40 118.6(6) . . ?
C38 C39 H39 120.7 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
C24 C29 C28 118.6(6) . . ?
C24 C29 C33B 123.6(17) . . ?
C24 C29 C33A 118.8(14) . . ?
C28 C29 C33B 117.7(17) . . ?
C28 C29 C33A 122.6(14) . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C37 C42 H42 107.8 . . ?
C37 C42 C44 109.4(6) . . ?
C43 C42 C37 113.0(6) . . ?
C43 C42 H42 107.8 . . ?
C43 C42 C44 110.8(6) . . ?
C44 C42 H42 107.8 . . ?
C41 C45 H45 107.1 . . ?
C41 C45 C47 110.5(6) . . ?
C47 C45 H45 107.1 . . ?
C46 C45 C41 113.9(6) . . ?
C46 C45 H45 107.1 . . ?
C46 C45 C47 110.9(7) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
C22 C20 C10 110.9(5) . . ?
C22 C20 C23 107.4(6) . . ?
C23 C20 C10 111.5(5) . . ?
C21 C20 C10 108.7(5) . . ?
C21 C20 C22 111.0(6) . . ?
C21 C20 C23 107.3(6) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 C29 121.6(7) . . ?
C27 C28 H28 119.2 . . ?
C17 C16 C4 109.1(5) . . ?
C17 C16 C19 108.2(6) . . ?
C19 C16 C4 112.6(5) . . ?
C18 C16 C4 109.9(5) . . ?
C18 C16 C17 110.4(6) . . ?
C18 C16 C19 106.7(6) . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C25 C30 H30 107.8 . . ?
C25 C30 C32 110.6(6) . . ?
C25 C30 C31 113.8(6) . . ?
C32 C30 H30 107.8 . . ?
C32 C30 C31 108.9(6) . . ?
C31 C30 H30 107.8 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.1(7) . . ?
C27 C26 H26 119.5 . . ?
C28 C27 H27 119.9 . . ?
C26 C27 C28 120.1(7) . . ?
C26 C27 H27 119.9 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C29 C33B H33B 109.6 . . ?
C29 C33B C34B 113.6(18) . . ?
C29 C33B C35B 109.3(17) . . ?
C34B C33B H33B 109.6 . . ?
C34B C33B C35B 105.1(19) . . ?
C35B C33B H33B 109.6 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O2 C48 H48A 110.4 . . ?
O2 C48 H48B 110.4 . . ?
O2 C48 C49 106.6(7) . . ?
H48A C48 H48B 108.6 . . ?
C49 C48 H48A 110.4 . . ?
C49 C48 H48B 110.4 . . ?
H50A C50 H50B 109.2 . . ?
C51 C50 H50A 111.3 . . ?
C51 C50 H50B 111.3 . . ?
C51 C50 C49 102.6(8) . . ?
C49 C50 H50A 111.3 . . ?
C49 C50 H50B 111.3 . . ?
O3 C55 H55A 111.0 . . ?
O3 C55 H55B 111.0 . . ?
O3 C55 C54 103.9(7) . . ?
H55A C55 H55B 109.0 . . ?
C54 C55 H55A 111.0 . . ?
C54 C55 H55B 111.0 . . ?
C33B C34B H34A 109.5 . . ?
C33B C34B H34B 109.5 . . ?
C33B C34B H34C 109.5 . . ?
H34A C34B H34B 109.5 . . ?
H34A C34B H34C 109.5 . . ?
H34B C34B H34C 109.5 . . ?
O2 C51 C50 107.2(7) . . ?
O2 C51 H51A 110.3 . . ?
O2 C51 H51B 110.3 . . ?
C50 C51 H51A 110.3 . . ?
C50 C51 H51B 110.3 . . ?
H51A C51 H51B 108.5 . . ?
C48 C49 C50 101.9(8) . . ?
C48 C49 H49A 111.4 . . ?
C48 C49 H49B 111.4 . . ?
C50 C49 H49A 111.4 . . ?
C50 C49 H49B 111.4 . . ?
H49A C49 H49B 109.3 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H53A C53 H53B 108.6 . . ?
C52 C53 H53A 110.4 . . ?
C52 C53 H53B 110.4 . . ?
C54 C53 H53A 110.4 . . ?
C54 C53 H53B 110.4 . . ?
C54 C53 C52 106.6(7) . . ?
O3 C52 C53 106.7(7) . . ?
O3 C52 H52A 110.4 . . ?
O3 C52 H52B 110.4 . . ?
C53 C52 H52A 110.4 . . ?
C53 C52 H52B 110.4 . . ?
H52A C52 H52B 108.6 . . ?
C55 C54 H54A 110.9 . . ?
C55 C54 H54B 110.9 . . ?
C53 C54 C55 104.4(7) . . ?
C53 C54 H54A 110.9 . . ?
C53 C54 H54B 110.9 . . ?
H54A C54 H54B 108.9 . . ?
C33B C35B H35A 109.5 . . ?
C33B C35B H35B 109.5 . . ?
C33B C35B H35C 109.5 . . ?
H35A C35B H35B 109.5 . . ?
H35A C35B H35C 109.5 . . ?
H35B C35B H35C 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C33A C35A H35D 109.5 . . ?
C33A C35A H35E 109.5 . . ?
C33A C35A H35F 109.5 . . ?
C29 C33A H33A 105.2 . . ?
C35A C33A C29 113.6(15) . . ?
C35A C33A H33A 105.2 . . ?
C34A C33A C29 111.9(15) . . ?
C34A C33A C35A 114.6(18) . . ?
C34A C33A H33A 105.2 . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 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 O1 C1 C6 179.4(4) . . . . ?
Yb1 O1 C1 C2 -0.5(6) . . . . ?
Yb1 O1 C13 C8 -177.6(4) . . . . ?
Yb1 O1 C13 C12 0.7(6) . . . . ?
Yb1 N2 C36 C41 -87.6(6) . . . . ?
Yb1 N2 C36 C37 88.1(6) . . . . ?
Yb1 N2 C12 C13 -4.9(7) . . . . ?
Yb1 N2 C12 C11 175.7(5) . . . . ?
Yb1 N1 C2 C1 -2.2(7) . . . . ?
Yb1 N1 C2 C3 178.2(5) . . . . ?
Yb1 N1 C24 C25 86.6(6) . . . . ?
Yb1 N1 C24 C29 -87.9(6) . . . . ?
Yb1 O3 C55 C54 -156.1(6) . . . . ?
Yb1 O3 C52 C53 171.5(6) . . . . ?
Yb1 O2 C48 C49 -171.9(6) . . . . ?
Yb1 O2 C51 C50 148.3(6) . . . . ?
O1 C1 C2 N1 1.7(7) . . . . ?
O1 C1 C2 C3 -178.7(5) . . . . ?
O1 C13 C12 N2 2.6(8) . . . . ?
O1 C13 C12 C11 -178.0(5) . . . . ?
N2 C36 C41 C40 171.4(6) . . . . ?
N2 C36 C41 C45 -10.8(9) . . . . ?
N2 C36 C37 C38 -171.6(5) . . . . ?
N2 C36 C37 C42 10.8(9) . . . . ?
N2 C12 C11 C10 -179.4(6) . . . . ?
N1 C2 C3 C4 177.2(6) . . . . ?
N1 C24 C25 C30 9.0(10) . . . . ?
N1 C24 C25 C26 -170.9(6) . . . . ?
N1 C24 C29 C28 171.9(6) . . . . ?
N1 C24 C29 C33B -4.5(14) . . . . ?
N1 C24 C29 C33A -8.8(13) . . . . ?
O3 C55 C54 C53 -35.2(10) . . . . ?
C6 C1 C2 N1 -178.2(5) . . . . ?
C6 C1 C2 C3 1.5(8) . . . . ?
C1 O1 C13 C8 14.7(8) . . . . ?
C1 O1 C13 C12 -167.0(5) . . . . ?
C1 C6 C7 C8 15.2(8) . . . . ?
C1 C6 C7 C14 -104.0(6) . . . . ?
C1 C6 C7 C15 135.1(6) . . . . ?
C1 C6 C5 C4 -1.7(9) . . . . ?
C1 C2 C3 C4 -2.4(8) . . . . ?
C2 N1 C24 C25 -108.3(7) . . . . ?
C2 N1 C24 C29 77.2(8) . . . . ?
C9 C8 C13 O1 177.4(5) . . . . ?
C9 C8 C13 C12 -0.7(9) . . . . ?
C9 C8 C7 C6 168.6(5) . . . . ?
C9 C8 C7 C14 -71.8(7) . . . . ?
C9 C8 C7 C15 48.0(7) . . . . ?
C9 C10 C11 C12 -2.3(9) . . . . ?
C9 C10 C20 C22 -129.7(6) . . . . ?
C9 C10 C20 C23 -10.1(9) . . . . ?
C9 C10 C20 C21 108.0(7) . . . . ?
C36 N2 C12 C13 172.7(5) . . . . ?
C36 N2 C12 C11 -6.6(9) . . . . ?
C36 C41 C45 C47 -114.9(7) . . . . ?
C36 C41 C45 C46 119.5(7) . . . . ?
C36 C37 C42 C43 -119.7(7) . . . . ?
C36 C37 C42 C44 116.3(6) . . . . ?
O2 C48 C49 C50 25.7(10) . . . . ?
C40 C41 C45 C47 62.9(8) . . . . ?
C40 C41 C45 C46 -62.7(9) . . . . ?
C8 C9 C10 C11 1.8(9) . . . . ?
C8 C9 C10 C20 -175.5(6) . . . . ?
C8 C13 C12 N2 -179.1(6) . . . . ?
C8 C13 C12 C11 0.3(9) . . . . ?
C24 N1 C2 C1 -166.8(5) . . . . ?
C24 N1 C2 C3 13.6(9) . . . . ?
C24 C25 C30 C32 82.0(8) . . . . ?
C24 C25 C30 C31 -155.2(7) . . . . ?
C24 C25 C26 C27 -1.8(11) . . . . ?
C24 C29 C28 C27 -0.4(11) . . . . ?
C24 C29 C33B C34B -133.1(18) . . . . ?
C24 C29 C33B C35B 110(2) . . . . ?
C24 C29 C33A C35A 101(2) . . . . ?
C24 C29 C33A C34A -127.5(16) . . . . ?
C13 O1 C1 C6 -13.1(8) . . . . ?
C13 O1 C1 C2 167.0(5) . . . . ?
C13 C8 C7 C6 -13.5(8) . . . . ?
C13 C8 C7 C14 106.0(6) . . . . ?
C13 C8 C7 C15 -134.1(6) . . . . ?
C13 C12 C11 C10 1.3(9) . . . . ?
C7 C6 C1 O1 -2.7(9) . . . . ?
C7 C6 C1 C2 177.2(5) . . . . ?
C7 C6 C5 C4 -178.4(5) . . . . ?
C7 C8 C13 O1 -0.5(9) . . . . ?
C7 C8 C13 C12 -178.7(5) . . . . ?
C38 C37 C42 C43 62.7(8) . . . . ?
C38 C37 C42 C44 -61.3(8) . . . . ?
C41 C36 C37 C38 4.2(9) . . . . ?
C41 C36 C37 C42 -173.4(6) . . . . ?
C41 C40 C39 C38 2.1(9) . . . . ?
C12 N2 C36 C41 94.8(7) . . . . ?
C12 N2 C36 C37 -89.6(7) . . . . ?
C10 C9 C8 C13 -0.3(9) . . . . ?
C10 C9 C8 C7 177.6(6) . . . . ?
C11 C10 C20 C22 53.0(8) . . . . ?
C11 C10 C20 C23 172.7(6) . . . . ?
C11 C10 C20 C21 -69.2(8) . . . . ?
C25 C24 C29 C28 -2.5(10) . . . . ?
C25 C24 C29 C33B -178.9(12) . . . . ?
C25 C24 C29 C33A 176.8(11) . . . . ?
C25 C26 C27 C28 -1.1(12) . . . . ?
C3 C4 C5 C6 0.8(9) . . . . ?
C3 C4 C16 C17 62.2(8) . . . . ?
C3 C4 C16 C19 -177.7(6) . . . . ?
C3 C4 C16 C18 -58.9(8) . . . . ?
C5 C6 C1 O1 -179.3(5) . . . . ?
C5 C6 C1 C2 0.5(9) . . . . ?
C5 C6 C7 C8 -168.2(5) . . . . ?
C5 C6 C7 C14 72.6(7) . . . . ?
C5 C6 C7 C15 -48.3(7) . . . . ?
C5 C4 C3 C2 1.3(9) . . . . ?
C5 C4 C16 C17 -115.8(7) . . . . ?
C5 C4 C16 C19 4.3(9) . . . . ?
C5 C4 C16 C18 123.0(7) . . . . ?
C37 C36 C41 C40 -4.3(9) . . . . ?
C37 C36 C41 C45 173.5(6) . . . . ?
C37 C38 C39 C40 -2.2(9) . . . . ?
C39 C40 C41 C36 1.1(10) . . . . ?
C39 C40 C41 C45 -176.8(6) . . . . ?
C39 C38 C37 C36 -1.0(9) . . . . ?
C39 C38 C37 C42 176.7(6) . . . . ?
C29 C24 C25 C30 -176.5(6) . . . . ?
C29 C24 C25 C26 3.6(10) . . . . ?
C29 C28 C27 C26 2.2(12) . . . . ?
C20 C10 C11 C12 175.1(6) . . . . ?
C28 C29 C33B C34B 50(2) . . . . ?
C28 C29 C33B C35B -67(2) . . . . ?
C28 C29 C33A C35A -80(2) . . . . ?
C28 C29 C33A C34A 52(2) . . . . ?
C16 C4 C3 C2 -176.8(5) . . . . ?
C16 C4 C5 C6 178.9(6) . . . . ?
C30 C25 C26 C27 178.3(7) . . . . ?
C26 C25 C30 C32 -98.1(8) . . . . ?
C26 C25 C30 C31 24.7(10) . . . . ?
C33B C29 C28 C27 176.3(12) . . . . ?
C48 O2 C51 C50 -21.4(10) . . . . ?
C55 O3 C52 C53 -16.9(11) . . . . ?
C51 O2 C48 C49 -3.6(10) . . . . ?
C51 C50 C49 C48 -38.1(10) . . . . ?
C49 C50 C51 O2 37.6(10) . . . . ?
C52 O3 C55 C54 31.9(9) . . . . ?
C52 C53 C54 C55 24.8(12) . . . . ?
C54 C53 C52 O3 -5.4(12) . . . . ?
C33A C29 C28 C27 -179.7(12) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in mineral oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ah161
_database_code_depnum_ccdc_archive 'CCDC 2224073'
loop_
_audit_author_name
_audit_author_address
'Luca Muenzfeld'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;
_audit_creation_date             2022-04-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
luca.muenzfeld@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H82 B N2 O3 Y'
_chemical_formula_sum            'C55 H82 B N2 O3 Y'
_chemical_formula_weight         918.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.7490(9)
_cell_length_b                   14.0841(6)
_cell_length_c                   26.9502(17)
_cell_angle_alpha                90
_cell_angle_beta                 98.698(5)
_cell_angle_gamma                90
_cell_volume                     5158.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27662
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.13
_cell_measurement_theta_min      1.97
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.173
_exptl_absorpt_correction_T_max  0.8864
_exptl_absorpt_correction_T_min  0.5192
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 2 3 0.0340
-7 -2 -3 0.0370
-3 1 5 0.0860
-3 -2 -8 0.0920
1 -5 -1 0.0840
-1 5 0 0.0740
1 2 -8 0.1380

_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.071
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.848
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            30771
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.338
_diffrn_reflns_theta_min         1.972
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_details      
;
 419 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, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9559
_reflns_number_total             13149
_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 1.34.0.0 (STOE, 2019)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)
;
_computing_data_reduction        
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
;
_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 1.88, Darmstadt 2019
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         13149
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0595P)²+7.3463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1378
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C42(H42), C30(H30), C45(H45), C33(H33)
2.b Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C51(H51A,
 H51B), C52(H52A,H52B), C49(H49A,H49B), C48(H48A,H48B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C10(H10), C8(H8), C2(H2), C38(H38), C26(H26), C27(H27), C28(H28),
 C39(H39), C40(H40)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C21(H21A,H21B,H21C), C47(H47A,H47B,H47C), C23(H23A,H23B,
 H23C), C32(H32A,H32B,H32C), C14(H14A,H14B,H14C), C34(H34A,H34B,H34C), C31(H31A,
 H31B,H31C), C22(H22A,H22B,H22C), C46(H46A,H46B,H46C), C44(H44A,H44B,H44C),
 C19(H19A,H19B,H19C), C35(H35A,H35B,H35C), C18(H18A,H18B,H18C), C43(H43A,H43B,
 H43C), C17(H17A,H17B,H17C)
;
_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
Y1 Y 0.84353(2) 0.31165(2) 0.38451(2) 0.01664(7) Uani 1 1 d . . . . .
O1 O 0.68053(13) 0.36339(12) 0.36597(6) 0.0163(4) Uani 1 1 d . . . . .
O2 O 0.92711(14) 0.18858(14) 0.34931(7) 0.0236(4) Uani 1 1 d . . . . .
O3 O 0.82266(15) 0.44148(14) 0.43723(7) 0.0257(4) Uani 1 1 d . . . . .
N1 N 0.73464(15) 0.21115(15) 0.41330(8) 0.0163(4) Uani 1 1 d . . . . .
N2 N 0.81888(15) 0.41401(15) 0.31732(8) 0.0166(4) Uani 1 1 d . . . . .
C1 C 0.63890(18) 0.23963(17) 0.41533(9) 0.0155(5) Uani 1 1 d . . . . .
C5 C 0.51988(19) 0.36937(18) 0.39330(9) 0.0173(5) Uani 1 1 d . . . . .
C4 C 0.45368(19) 0.31984(19) 0.41886(10) 0.0191(5) Uani 1 1 d . . . . .
H4 H 0.391777 0.347766 0.421506 0.023 Uiso 1 1 calc R U . . .
C9 C 0.63346(19) 0.60748(18) 0.28016(10) 0.0184(5) Uani 1 1 d . . . . .
C3 C 0.47604(19) 0.23153(18) 0.44031(10) 0.0179(5) Uani 1 1 d . . . . .
C6 C 0.49572(19) 0.46724(18) 0.37053(10) 0.0176(5) Uani 1 1 d . . . . .
C10 C 0.71900(19) 0.55209(18) 0.28163(9) 0.0175(5) Uani 1 1 d . . . . .
H10 H 0.767164 0.570535 0.261685 0.021 Uiso 1 1 calc R U . . .
C13 C 0.60864(18) 0.32594(17) 0.39167(9) 0.0156(5) Uani 1 1 d . . . . .
C11 C 0.73539(18) 0.47113(18) 0.31135(9) 0.0159(5) Uani 1 1 d . . . . .
C7 C 0.57458(19) 0.49709(17) 0.33895(9) 0.0168(5) Uani 1 1 d . . . . .
C25 C 0.8426(2) 0.37307(19) 0.23166(10) 0.0200(5) Uani 1 1 d . . . . .
C12 C 0.65975(18) 0.44662(17) 0.33900(9) 0.0155(5) Uani 1 1 d . . . . .
C8 C 0.56291(19) 0.57911(18) 0.30911(10) 0.0184(5) Uani 1 1 d . . . . .
H8 H 0.505188 0.616380 0.308652 0.022 Uiso 1 1 calc R U . . .
C2 C 0.56921(19) 0.19199(18) 0.43834(9) 0.0174(5) Uani 1 1 d . . . . .
H2 H 0.584875 0.131515 0.453012 0.021 Uiso 1 1 calc R U . . .
C38 C 0.8463(2) 0.0069(2) 0.48914(12) 0.0286(6) Uani 1 1 d . . . . .
H38 H 0.884359 -0.005432 0.520924 0.034 Uiso 1 1 calc R U . . .
C26 C 0.9060(2) 0.3650(2) 0.19603(11) 0.0243(6) Uani 1 1 d . . . . .
H26 H 0.882566 0.337003 0.164393 0.029 Uiso 1 1 calc R U . . .
C24 C 0.87835(19) 0.41633(18) 0.27847(10) 0.0180(5) Uani 1 1 d . . . . .
C37 C 0.81422(19) 0.0993(2) 0.47753(10) 0.0217(6) Uani 1 1 d . . . . .
C27 C 1.0019(2) 0.3967(2) 0.20580(12) 0.0285(6) Uani 1 1 d . . . . .
H27 H 1.044573 0.388356 0.181532 0.034 Uiso 1 1 calc R U . . .
C15 C 0.3941(2) 0.4664(2) 0.33766(11) 0.0234(6) Uani 1 1 d . . . . .
H15A H 0.395395 0.423460 0.309167 0.035 Uiso 1 1 calc R U . . .
H15B H 0.377619 0.530723 0.325218 0.035 Uiso 1 1 calc R U . . .
H15C H 0.344479 0.444631 0.357626 0.035 Uiso 1 1 calc R U . . .
C20 C 0.6241(2) 0.69859(19) 0.24883(10) 0.0215(5) Uani 1 1 d . . . . .
C28 C 1.0356(2) 0.4407(2) 0.25086(11) 0.0272(6) Uani 1 1 d . . . . .
H28 H 1.101505 0.463130 0.257052 0.033 Uiso 1 1 calc R U . . .
C36 C 0.75915(18) 0.11653(18) 0.42951(10) 0.0186(5) Uani 1 1 d . . . . .
C29 C 0.9752(2) 0.45278(19) 0.28753(10) 0.0212(5) Uani 1 1 d . . . . .
C41 C 0.73268(19) 0.04021(19) 0.39652(11) 0.0214(5) Uani 1 1 d . . . . .
C16 C 0.4034(2) 0.17710(19) 0.46721(11) 0.0225(6) Uani 1 1 d . . . . .
C42 C 0.8339(2) 0.1784(2) 0.51593(11) 0.0264(6) Uani 1 1 d . . . . .
H42 H 0.831160 0.239749 0.497130 0.032 Uiso 1 1 calc R U . . .
C39 C 0.8243(2) -0.0669(2) 0.45589(12) 0.0307(7) Uani 1 1 d . . . . .
H39 H 0.848546 -0.128881 0.464357 0.037 Uiso 1 1 calc R U . . .
C21 C 0.7074(2) 0.7660(2) 0.27022(12) 0.0292(6) Uani 1 1 d . . . . .
H21A H 0.702671 0.780032 0.305395 0.044 Uiso 1 1 calc R U . . .
H21B H 0.701890 0.825187 0.250845 0.044 Uiso 1 1 calc R U . . .
H21C H 0.770960 0.736036 0.268101 0.044 Uiso 1 1 calc R U . . .
C30 C 0.7392(2) 0.3333(2) 0.21958(10) 0.0228(6) Uani 1 1 d . . . . .
H30 H 0.708098 0.336348 0.250779 0.027 Uiso 1 1 calc R U . . .
C47 C 0.7263(2) 0.0383(2) 0.30268(12) 0.0335(7) Uani 1 1 d . . . . .
H47A H 0.781032 0.083529 0.305297 0.050 Uiso 1 1 calc R U . . .
H47B H 0.682927 0.047787 0.270718 0.050 Uiso 1 1 calc R U . . .
H47C H 0.752257 -0.026632 0.304195 0.050 Uiso 1 1 calc R U . . .
C50 C 1.0761(2) 0.1051(2) 0.37166(12) 0.0294(6) Uani 1 1 d . . . . .
H50A H 1.100964 0.039336 0.370222 0.035 Uiso 1 1 calc R U . . .
H50B H 1.115940 0.138757 0.399956 0.035 Uiso 1 1 calc R U . . .
C45 C 0.6685(2) 0.0541(2) 0.34589(11) 0.0249(6) Uani 1 1 d . . . . .
H45 H 0.644742 0.121318 0.344100 0.030 Uiso 1 1 calc R U . . .
C23 C 0.5252(2) 0.7478(2) 0.24972(12) 0.0295(7) Uani 1 1 d . . . . .
H23A H 0.471637 0.703770 0.237686 0.044 Uiso 1 1 calc R U . . .
H23B H 0.520556 0.803826 0.227918 0.044 Uiso 1 1 calc R U . . .
H23C H 0.520121 0.767377 0.284127 0.044 Uiso 1 1 calc R U . . .
C53 C 0.7624(2) 0.5365(2) 0.49894(11) 0.0300(6) Uani 1 1 d . . . . .
H53A H 0.804140 0.558809 0.529938 0.036 Uiso 1 1 calc R U . . .
H53B H 0.692637 0.539242 0.503948 0.036 Uiso 1 1 calc R U . . .
C40 C 0.7667(2) -0.0503(2) 0.41020(12) 0.0269(6) Uani 1 1 d . . . . .
H40 H 0.750118 -0.101712 0.387686 0.032 Uiso 1 1 calc R U . . .
C33 C 1.0123(2) 0.5082(2) 0.33503(11) 0.0259(6) Uani 1 1 d . . . . .
H33 H 0.977170 0.482961 0.362126 0.031 Uiso 1 1 calc R U . . .
C32 C 0.6759(2) 0.3920(2) 0.17889(12) 0.0308(7) Uani 1 1 d . . . . .
H32A H 0.670786 0.457296 0.190755 0.046 Uiso 1 1 calc R U . . .
H32B H 0.610000 0.363987 0.171624 0.046 Uiso 1 1 calc R U . . .
H32C H 0.706417 0.392112 0.148307 0.046 Uiso 1 1 calc R U . . .
C14 C 0.4938(2) 0.53925(19) 0.41330(11) 0.0242(6) Uani 1 1 d . . . . .
H14A H 0.441899 0.521737 0.432844 0.036 Uiso 1 1 calc R U . . .
H14B H 0.480609 0.602851 0.399114 0.036 Uiso 1 1 calc R U . . .
H14C H 0.557545 0.539024 0.435186 0.036 Uiso 1 1 calc R U . . .
C54 C 0.7794(2) 0.5973(2) 0.45395(11) 0.0297(6) Uani 1 1 d . . . . .
H54A H 0.717500 0.606420 0.430397 0.036 Uiso 1 1 calc R U . . .
H54B H 0.806964 0.660126 0.464865 0.036 Uiso 1 1 calc R U . . .
C55 C 0.8521(2) 0.5393(2) 0.43036(12) 0.0275(6) Uani 1 1 d . . . . .
H55A H 0.848350 0.554651 0.394274 0.033 Uiso 1 1 calc R U . . .
H55B H 0.920106 0.550798 0.447367 0.033 Uiso 1 1 calc R U . . .
C34 C 0.9859(3) 0.6135(2) 0.32855(13) 0.0357(7) Uani 1 1 d . . . . .
H34A H 1.017966 0.640366 0.301633 0.054 Uiso 1 1 calc R U . . .
H34B H 1.008464 0.647266 0.359977 0.054 Uiso 1 1 calc R U . . .
H34C H 0.914426 0.620238 0.319895 0.054 Uiso 1 1 calc R U . . .
C31 C 0.7399(2) 0.2292(2) 0.20297(12) 0.0311(7) Uani 1 1 d . . . . .
H31A H 0.767208 0.224772 0.171488 0.047 Uiso 1 1 calc R U . . .
H31B H 0.672564 0.204377 0.197869 0.047 Uiso 1 1 calc R U . . .
H31C H 0.780552 0.191790 0.228943 0.047 Uiso 1 1 calc R U . . .
C51 C 0.9687(2) 0.1054(2) 0.37739(12) 0.0283(6) Uani 1 1 d . . . . .
H51A H 0.936024 0.046552 0.363389 0.034 Uiso 1 1 calc R U . . .
H51B H 0.960809 0.110542 0.413201 0.034 Uiso 1 1 calc R U . . .
C22 C 0.6322(2) 0.6761(2) 0.19395(11) 0.0266(6) Uani 1 1 d . . . . .
H22A H 0.693590 0.641683 0.192361 0.040 Uiso 1 1 calc R U . . .
H22B H 0.632082 0.735502 0.174962 0.040 Uiso 1 1 calc R U . . .
H22C H 0.576192 0.636916 0.179446 0.040 Uiso 1 1 calc R U . . .
C52 C 0.7907(3) 0.4361(2) 0.48592(11) 0.0325(7) Uani 1 1 d . . . . .
H52A H 0.844475 0.411989 0.511395 0.039 Uiso 1 1 calc R U . . .
H52B H 0.733498 0.392999 0.484651 0.039 Uiso 1 1 calc R U . . .
C46 C 0.5783(2) -0.0108(2) 0.33981(13) 0.0336(7) Uani 1 1 d . . . . .
H46A H 0.599638 -0.077240 0.341421 0.050 Uiso 1 1 calc R U . . .
H46B H 0.537743 0.001437 0.307298 0.050 Uiso 1 1 calc R U . . .
H46C H 0.539669 0.001888 0.366820 0.050 Uiso 1 1 calc R U . . .
C44 C 0.7537(3) 0.1814(3) 0.54932(13) 0.0427(9) Uani 1 1 d . . . . .
H44A H 0.689404 0.189442 0.528408 0.064 Uiso 1 1 calc R U . . .
H44B H 0.765844 0.234812 0.572750 0.064 Uiso 1 1 calc R U . . .
H44C H 0.754227 0.121951 0.568244 0.064 Uiso 1 1 calc R U . . .
C19 C 0.3006(2) 0.2197(2) 0.45717(15) 0.0383(8) Uani 1 1 d . . . . .
H19A H 0.301782 0.283667 0.471525 0.057 Uiso 1 1 calc R U . . .
H19B H 0.255164 0.179715 0.472643 0.057 Uiso 1 1 calc R U . . .
H19C H 0.278772 0.223058 0.420880 0.057 Uiso 1 1 calc R U . . .
C49 C 1.0797(2) 0.1565(3) 0.32264(13) 0.0393(8) Uani 1 1 d . . . . .
H49A H 1.100371 0.112852 0.297388 0.047 Uiso 1 1 calc R U . . .
H49B H 1.126285 0.210426 0.327641 0.047 Uiso 1 1 calc R U . . .
C35 C 1.1222(2) 0.4972(3) 0.35318(13) 0.0386(8) Uani 1 1 d . . . . .
H35A H 1.138530 0.429664 0.357289 0.058 Uiso 1 1 calc R U . . .
H35B H 1.139524 0.529777 0.385448 0.058 Uiso 1 1 calc R U . . .
H35C H 1.159284 0.525186 0.328483 0.058 Uiso 1 1 calc R U . . .
C18 C 0.3941(3) 0.0738(2) 0.44865(15) 0.0408(9) Uani 1 1 d . . . . .
H18A H 0.369356 0.073006 0.412590 0.061 Uiso 1 1 calc R U . . .
H18B H 0.348164 0.039549 0.466688 0.061 Uiso 1 1 calc R U . . .
H18C H 0.458713 0.043088 0.454853 0.061 Uiso 1 1 calc R U . . .
C48 C 0.9757(3) 0.1914(3) 0.30593(13) 0.0414(9) Uani 1 1 d . . . . .
H48A H 0.976435 0.257004 0.292802 0.050 Uiso 1 1 calc R U . . .
H48B H 0.941416 0.149957 0.279170 0.050 Uiso 1 1 calc R U . . .
C43 C 0.9345(3) 0.1723(3) 0.54825(13) 0.0412(8) Uani 1 1 d . . . . .
H43A H 0.936948 0.116243 0.569938 0.062 Uiso 1 1 calc R U . . .
H43B H 0.945787 0.229509 0.569031 0.062 Uiso 1 1 calc R U . . .
H43C H 0.985440 0.167296 0.526602 0.062 Uiso 1 1 calc R U . . .
C17 C 0.4402(3) 0.1770(3) 0.52323(12) 0.0436(9) Uani 1 1 d . . . . .
H17A H 0.506263 0.149139 0.529535 0.065 Uiso 1 1 calc R U . . .
H17B H 0.395487 0.139512 0.540483 0.065 Uiso 1 1 calc R U . . .
H17C H 0.442740 0.242376 0.535849 0.065 Uiso 1 1 calc R U . . .
B1 B 1.0189(3) 0.3199(3) 0.44624(15) 0.0322(8) Uani 1 1 d . . . . .
H1A H 0.952(2) 0.268(2) 0.4521(12) 0.031(9) Uiso 1 1 d . . . . .
H1B H 1.005(2) 0.347(2) 0.4060(13) 0.033(9) Uiso 1 1 d . . . . .
H1C H 1.016(3) 0.379(3) 0.4766(16) 0.065(13) Uiso 1 1 d . . . . .
H1D H 1.091(3) 0.281(3) 0.4526(14) 0.049(11) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O1 2.3376(17) . ?
Y1 O2 2.3567(19) . ?
Y1 O3 2.360(2) . ?
Y1 N1 2.280(2) . ?
Y1 N2 2.299(2) . ?
Y1 B1 2.717(3) . ?
Y1 H1A 2.26(3) . ?
Y1 H1B 2.26(3) . ?
O1 C13 1.394(3) . ?
O1 C12 1.386(3) . ?
O2 C51 1.463(3) . ?
O2 C48 1.432(4) . ?
O3 C55 1.456(3) . ?
O3 C52 1.447(4) . ?
N1 C1 1.385(3) . ?
N1 C36 1.427(3) . ?
N2 C11 1.391(3) . ?
N2 C24 1.423(3) . ?
C1 C13 1.406(3) . ?
C1 C2 1.390(3) . ?
C5 C4 1.407(4) . ?
C5 C6 1.525(3) . ?
C5 C13 1.372(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.386(4) . ?
C9 C10 1.407(4) . ?
C9 C8 1.392(4) . ?
C9 C20 1.531(4) . ?
C3 C2 1.405(3) . ?
C3 C16 1.526(4) . ?
C6 C7 1.535(3) . ?
C6 C15 1.537(4) . ?
C6 C14 1.539(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(3) . ?
C11 C12 1.411(3) . ?
C7 C12 1.370(4) . ?
C7 C8 1.403(3) . ?
C25 C26 1.395(4) . ?
C25 C24 1.420(4) . ?
C25 C30 1.517(4) . ?
C8 H8 0.9500 . ?
C2 H2 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.395(4) . ?
C38 C39 1.376(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(4) . ?
C24 C29 1.413(4) . ?
C37 C36 1.418(4) . ?
C37 C42 1.516(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C20 C21 1.532(4) . ?
C20 C23 1.529(4) . ?
C20 C22 1.533(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(4) . ?
C36 C41 1.407(4) . ?
C29 C33 1.520(4) . ?
C41 C45 1.521(4) . ?
C41 C40 1.389(4) . ?
C16 C19 1.521(4) . ?
C16 C18 1.537(4) . ?
C16 C17 1.518(4) . ?
C42 H42 1.0000 . ?
C42 C44 1.526(4) . ?
C42 C43 1.521(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.379(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C32 1.534(4) . ?
C30 C31 1.534(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C45 1.523(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.508(4) . ?
C50 C49 1.514(4) . ?
C45 H45 1.0000 . ?
C45 C46 1.530(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.530(4) . ?
C53 C52 1.522(4) . ?
C40 H40 0.9500 . ?
C33 H33 1.0000 . ?
C33 C34 1.531(4) . ?
C33 C35 1.524(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.504(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C48 1.515(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
B1 H1A 1.20(3) . ?
B1 H1B 1.14(3) . ?
B1 H1C 1.17(4) . ?
B1 H1D 1.12(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 O2 130.79(7) . . ?
O1 Y1 O3 71.77(7) . . ?
O1 Y1 B1 148.31(9) . . ?
O1 Y1 H1A 138.9(8) . . ?
O1 Y1 H1B 148.9(9) . . ?
O2 Y1 O3 157.42(7) . . ?
O2 Y1 B1 80.57(9) . . ?
O2 Y1 H1A 79.7(8) . . ?
O2 Y1 H1B 75.4(9) . . ?
O3 Y1 B1 77.04(9) . . ?
O3 Y1 H1A 81.4(8) . . ?
O3 Y1 H1B 82.9(9) . . ?
N1 Y1 O1 66.96(7) . . ?
N1 Y1 O2 93.76(7) . . ?
N1 Y1 O3 97.48(7) . . ?
N1 Y1 N2 129.13(8) . . ?
N1 Y1 B1 112.68(10) . . ?
N1 Y1 H1A 86.9(8) . . ?
N1 Y1 H1B 136.0(9) . . ?
N2 Y1 O1 67.29(7) . . ?
N2 Y1 O2 99.61(7) . . ?
N2 Y1 O3 88.37(7) . . ?
N2 Y1 B1 117.84(11) . . ?
N2 Y1 H1A 143.7(9) . . ?
N2 Y1 H1B 94.8(9) . . ?
B1 Y1 H1A 25.8(8) . . ?
B1 Y1 H1B 24.4(8) . . ?
H1A Y1 H1B 49.5(12) . . ?
C13 O1 Y1 120.33(14) . . ?
C12 O1 Y1 119.38(14) . . ?
C12 O1 C13 118.38(19) . . ?
C51 O2 Y1 123.84(16) . . ?
C48 O2 Y1 128.62(18) . . ?
C48 O2 C51 104.5(2) . . ?
C55 O3 Y1 126.53(16) . . ?
C52 O3 Y1 125.93(17) . . ?
C52 O3 C55 107.0(2) . . ?
C1 N1 Y1 120.70(16) . . ?
C1 N1 C36 116.1(2) . . ?
C36 N1 Y1 123.18(16) . . ?
C11 N2 Y1 118.33(16) . . ?
C11 N2 C24 117.2(2) . . ?
C24 N2 Y1 124.14(16) . . ?
N1 C1 C13 116.8(2) . . ?
N1 C1 C2 127.0(2) . . ?
C2 C1 C13 116.3(2) . . ?
C4 C5 C6 121.8(2) . . ?
C13 C5 C4 116.0(2) . . ?
C13 C5 C6 122.1(2) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 C5 122.0(2) . . ?
C3 C4 H4 119.0 . . ?
C10 C9 C20 118.7(2) . . ?
C8 C9 C10 118.4(2) . . ?
C8 C9 C20 122.8(2) . . ?
C4 C3 C2 119.1(2) . . ?
C4 C3 C16 121.9(2) . . ?
C2 C3 C16 119.0(2) . . ?
C5 C6 C7 110.0(2) . . ?
C5 C6 C15 110.4(2) . . ?
C5 C6 C14 108.8(2) . . ?
C7 C6 C15 109.8(2) . . ?
C7 C6 C14 109.2(2) . . ?
C15 C6 C14 108.6(2) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.2(2) . . ?
C11 C10 H10 118.9 . . ?
O1 C13 C1 111.7(2) . . ?
C5 C13 O1 123.3(2) . . ?
C5 C13 C1 125.1(2) . . ?
N2 C11 C10 126.8(2) . . ?
N2 C11 C12 117.3(2) . . ?
C10 C11 C12 115.9(2) . . ?
C12 C7 C6 122.2(2) . . ?
C12 C7 C8 116.9(2) . . ?
C8 C7 C6 120.9(2) . . ?
C26 C25 C24 118.6(3) . . ?
C26 C25 C30 119.0(2) . . ?
C24 C25 C30 122.4(2) . . ?
O1 C12 C11 112.0(2) . . ?
C7 C12 O1 123.2(2) . . ?
C7 C12 C11 124.8(2) . . ?
C9 C8 C7 121.9(2) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C1 C2 C3 121.3(2) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C39 C38 C37 121.9(3) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.4(3) . . ?
C27 C26 H26 119.3 . . ?
C25 C24 N2 118.9(2) . . ?
C29 C24 N2 120.8(2) . . ?
C29 C24 C25 120.0(2) . . ?
C38 C37 C36 118.1(3) . . ?
C38 C37 C42 121.0(3) . . ?
C36 C37 C42 120.9(2) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.9(3) . . ?
C28 C27 H27 120.1 . . ?
C6 C15 H15A 109.5 . . ?
C6 C15 H15B 109.5 . . ?
C6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C20 C21 108.4(2) . . ?
C9 C20 C22 110.3(2) . . ?
C21 C20 C22 109.3(2) . . ?
C23 C20 C9 111.9(2) . . ?
C23 C20 C21 109.2(2) . . ?
C23 C20 C22 107.7(2) . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.4(3) . . ?
C29 C28 H28 119.3 . . ?
C37 C36 N1 120.5(2) . . ?
C41 C36 N1 119.6(2) . . ?
C41 C36 C37 119.8(2) . . ?
C24 C29 C33 121.3(2) . . ?
C28 C29 C24 118.7(3) . . ?
C28 C29 C33 120.0(2) . . ?
C36 C41 C45 121.9(2) . . ?
C40 C41 C36 119.3(3) . . ?
C40 C41 C45 118.9(3) . . ?
C3 C16 C18 110.4(2) . . ?
C19 C16 C3 112.0(2) . . ?
C19 C16 C18 106.6(3) . . ?
C17 C16 C3 109.2(2) . . ?
C17 C16 C19 109.8(3) . . ?
C17 C16 C18 108.8(3) . . ?
C37 C42 H42 107.4 . . ?
C37 C42 C44 110.7(3) . . ?
C37 C42 C43 113.7(3) . . ?
C44 C42 H42 107.4 . . ?
C43 C42 H42 107.4 . . ?
C43 C42 C44 109.8(3) . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.6(3) . . ?
C40 C39 H39 120.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C25 C30 H30 108.0 . . ?
C25 C30 C32 111.5(2) . . ?
C25 C30 C31 111.6(2) . . ?
C32 C30 H30 108.0 . . ?
C31 C30 H30 108.0 . . ?
C31 C30 C32 109.6(2) . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H50A C50 H50B 108.9 . . ?
C51 C50 H50A 110.9 . . ?
C51 C50 H50B 110.9 . . ?
C51 C50 C49 104.5(2) . . ?
C49 C50 H50A 110.9 . . ?
C49 C50 H50B 110.9 . . ?
C41 C45 C47 111.6(2) . . ?
C41 C45 H45 107.8 . . ?
C41 C45 C46 111.7(2) . . ?
C47 C45 H45 107.8 . . ?
C47 C45 C46 109.8(2) . . ?
C46 C45 H45 107.8 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H53A C53 H53B 108.8 . . ?
C54 C53 H53A 110.7 . . ?
C54 C53 H53B 110.7 . . ?
C52 C53 H53A 110.7 . . ?
C52 C53 H53B 110.7 . . ?
C52 C53 C54 105.2(2) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 C41 121.2(3) . . ?
C39 C40 H40 119.4 . . ?
C29 C33 H33 107.2 . . ?
C29 C33 C34 111.0(2) . . ?
C29 C33 C35 114.1(3) . . ?
C34 C33 H33 107.2 . . ?
C35 C33 H33 107.2 . . ?
C35 C33 C34 110.0(3) . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
C6 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C53 C54 H54A 111.2 . . ?
C53 C54 H54B 111.2 . . ?
H54A C54 H54B 109.1 . . ?
C55 C54 C53 102.8(3) . . ?
C55 C54 H54A 111.2 . . ?
C55 C54 H54B 111.2 . . ?
O3 C55 C54 104.1(2) . . ?
O3 C55 H55A 110.9 . . ?
O3 C55 H55B 110.9 . . ?
C54 C55 H55A 110.9 . . ?
C54 C55 H55B 110.9 . . ?
H55A C55 H55B 108.9 . . ?
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 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O2 C51 C50 105.2(2) . . ?
O2 C51 H51A 110.7 . . ?
O2 C51 H51B 110.7 . . ?
C50 C51 H51A 110.7 . . ?
C50 C51 H51B 110.7 . . ?
H51A C51 H51B 108.8 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C52 C53 106.5(2) . . ?
O3 C52 H52A 110.4 . . ?
O3 C52 H52B 110.4 . . ?
C53 C52 H52A 110.4 . . ?
C53 C52 H52B 110.4 . . ?
H52A C52 H52B 108.6 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C50 C49 H49A 110.7 . . ?
C50 C49 H49B 110.7 . . ?
C50 C49 C48 105.1(3) . . ?
H49A C49 H49B 108.8 . . ?
C48 C49 H49A 110.7 . . ?
C48 C49 H49B 110.7 . . ?
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 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C48 C49 106.5(3) . . ?
O2 C48 H48A 110.4 . . ?
O2 C48 H48B 110.4 . . ?
C49 C48 H48A 110.4 . . ?
C49 C48 H48B 110.4 . . ?
H48A C48 H48B 108.6 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Y1 B1 H1A 55.3(16) . . ?
Y1 B1 H1B 54.9(17) . . ?
Y1 B1 H1C 109(2) . . ?
Y1 B1 H1D 139(2) . . ?
H1A B1 H1B 108(2) . . ?
H1A B1 H1C 103(3) . . ?
H1A B1 H1D 111(3) . . ?
H1B B1 H1C 114(3) . . ?
H1B B1 H1D 109(3) . . ?
H1C B1 H1D 112(3) . . ?

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
Y1 O1 C13 C1 -18.4(3) . . . . ?
Y1 O1 C13 C5 161.41(19) . . . . ?
Y1 O1 C12 C11 21.1(3) . . . . ?
Y1 O1 C12 C7 -160.02(19) . . . . ?
Y1 O2 C51 C50 -123.5(2) . . . . ?
Y1 O2 C48 C49 125.7(2) . . . . ?
Y1 O3 C55 C54 150.58(18) . . . . ?
Y1 O3 C52 C53 -165.32(18) . . . . ?
Y1 N1 C1 C13 9.9(3) . . . . ?
Y1 N1 C1 C2 -170.1(2) . . . . ?
Y1 N1 C36 C37 78.1(3) . . . . ?
Y1 N1 C36 C41 -98.7(2) . . . . ?
Y1 N2 C11 C10 163.1(2) . . . . ?
Y1 N2 C11 C12 -15.3(3) . . . . ?
Y1 N2 C24 C25 101.9(2) . . . . ?
Y1 N2 C24 C29 -72.1(3) . . . . ?
N1 C1 C13 O1 5.5(3) . . . . ?
N1 C1 C13 C5 -174.3(2) . . . . ?
N1 C1 C2 C3 176.1(2) . . . . ?
N1 C36 C41 C45 -6.9(4) . . . . ?
N1 C36 C41 C40 172.4(2) . . . . ?
N2 C11 C12 O1 -3.7(3) . . . . ?
N2 C11 C12 C7 177.4(2) . . . . ?
N2 C24 C29 C28 170.5(2) . . . . ?
N2 C24 C29 C33 -12.3(4) . . . . ?
C1 N1 C36 C37 -102.6(3) . . . . ?
C1 N1 C36 C41 80.6(3) . . . . ?
C5 C4 C3 C2 2.8(4) . . . . ?
C5 C4 C3 C16 -178.9(2) . . . . ?
C5 C6 C7 C12 -8.9(3) . . . . ?
C5 C6 C7 C8 172.2(2) . . . . ?
C4 C5 C6 C7 -172.0(2) . . . . ?
C4 C5 C6 C15 -50.7(3) . . . . ?
C4 C5 C6 C14 68.4(3) . . . . ?
C4 C5 C13 O1 177.0(2) . . . . ?
C4 C5 C13 C1 -3.2(4) . . . . ?
C4 C3 C2 C1 -0.1(4) . . . . ?
C4 C3 C16 C19 12.8(4) . . . . ?
C4 C3 C16 C18 131.4(3) . . . . ?
C4 C3 C16 C17 -109.0(3) . . . . ?
C9 C10 C11 N2 -176.9(2) . . . . ?
C9 C10 C11 C12 1.5(4) . . . . ?
C6 C5 C4 C3 -178.9(2) . . . . ?
C6 C5 C13 O1 -5.2(4) . . . . ?
C6 C5 C13 C1 174.5(2) . . . . ?
C6 C7 C12 O1 2.2(4) . . . . ?
C6 C7 C12 C11 -179.1(2) . . . . ?
C6 C7 C8 C9 -180.0(2) . . . . ?
C10 C9 C8 C7 -0.6(4) . . . . ?
C10 C9 C20 C21 -61.8(3) . . . . ?
C10 C9 C20 C23 177.7(2) . . . . ?
C10 C9 C20 C22 57.9(3) . . . . ?
C10 C11 C12 O1 177.7(2) . . . . ?
C10 C11 C12 C7 -1.1(4) . . . . ?
C13 O1 C12 C11 -174.5(2) . . . . ?
C13 O1 C12 C7 4.3(3) . . . . ?
C13 C1 C2 C3 -3.9(4) . . . . ?
C13 C5 C4 C3 -1.2(4) . . . . ?
C13 C5 C6 C7 10.4(3) . . . . ?
C13 C5 C6 C15 131.7(3) . . . . ?
C13 C5 C6 C14 -109.2(3) . . . . ?
C11 N2 C24 C25 -71.7(3) . . . . ?
C11 N2 C24 C29 114.4(3) . . . . ?
C25 C26 C27 C28 -2.4(4) . . . . ?
C25 C24 C29 C28 -3.4(4) . . . . ?
C25 C24 C29 C33 173.8(2) . . . . ?
C12 O1 C13 C1 177.4(2) . . . . ?
C12 O1 C13 C5 -2.8(3) . . . . ?
C12 C7 C8 C9 1.1(4) . . . . ?
C8 C9 C10 C11 -0.7(4) . . . . ?
C8 C9 C20 C21 115.3(3) . . . . ?
C8 C9 C20 C23 -5.2(4) . . . . ?
C8 C9 C20 C22 -125.0(3) . . . . ?
C8 C7 C12 O1 -178.9(2) . . . . ?
C8 C7 C12 C11 -0.2(4) . . . . ?
C2 C1 C13 O1 -174.5(2) . . . . ?
C2 C1 C13 C5 5.7(4) . . . . ?
C2 C3 C16 C19 -168.8(3) . . . . ?
C2 C3 C16 C18 -50.2(4) . . . . ?
C2 C3 C16 C17 69.4(3) . . . . ?
C38 C37 C36 N1 -172.4(2) . . . . ?
C38 C37 C36 C41 4.3(4) . . . . ?
C38 C37 C42 C44 -86.0(3) . . . . ?
C38 C37 C42 C43 38.2(4) . . . . ?
C38 C39 C40 C41 1.7(4) . . . . ?
C26 C25 C24 N2 -172.0(2) . . . . ?
C26 C25 C24 C29 2.0(4) . . . . ?
C26 C25 C30 C32 -69.9(3) . . . . ?
C26 C25 C30 C31 52.9(3) . . . . ?
C26 C27 C28 C29 0.9(4) . . . . ?
C24 N2 C11 C10 -23.0(4) . . . . ?
C24 N2 C11 C12 158.6(2) . . . . ?
C24 C25 C26 C27 0.9(4) . . . . ?
C24 C25 C30 C32 111.7(3) . . . . ?
C24 C25 C30 C31 -125.5(3) . . . . ?
C24 C29 C33 C34 -86.1(3) . . . . ?
C24 C29 C33 C35 149.0(3) . . . . ?
C37 C38 C39 C40 -1.8(4) . . . . ?
C37 C36 C41 C45 176.3(2) . . . . ?
C37 C36 C41 C40 -4.4(4) . . . . ?
C27 C28 C29 C24 2.0(4) . . . . ?
C27 C28 C29 C33 -175.3(3) . . . . ?
C15 C6 C7 C12 -130.7(3) . . . . ?
C15 C6 C7 C8 50.4(3) . . . . ?
C20 C9 C10 C11 176.5(2) . . . . ?
C20 C9 C8 C7 -177.7(2) . . . . ?
C28 C29 C33 C34 91.1(3) . . . . ?
C28 C29 C33 C35 -33.8(4) . . . . ?
C36 N1 C1 C13 -169.4(2) . . . . ?
C36 N1 C1 C2 10.6(4) . . . . ?
C36 C37 C42 C44 91.3(3) . . . . ?
C36 C37 C42 C43 -144.5(3) . . . . ?
C36 C41 C45 C47 111.2(3) . . . . ?
C36 C41 C45 C46 -125.4(3) . . . . ?
C36 C41 C40 C39 1.3(4) . . . . ?
C16 C3 C2 C1 -178.5(2) . . . . ?
C42 C37 C36 N1 10.2(4) . . . . ?
C42 C37 C36 C41 -173.1(2) . . . . ?
C39 C38 C37 C36 -1.3(4) . . . . ?
C39 C38 C37 C42 176.1(3) . . . . ?
C30 C25 C26 C27 -177.5(3) . . . . ?
C30 C25 C24 N2 6.4(4) . . . . ?
C30 C25 C24 C29 -179.6(2) . . . . ?
C50 C49 C48 O2 17.9(4) . . . . ?
C45 C41 C40 C39 -179.3(3) . . . . ?
C53 C54 C55 O3 36.2(3) . . . . ?
C40 C41 C45 C47 -68.1(3) . . . . ?
C40 C41 C45 C46 55.3(3) . . . . ?
C14 C6 C7 C12 110.3(3) . . . . ?
C14 C6 C7 C8 -68.6(3) . . . . ?
C54 C53 C52 O3 0.9(3) . . . . ?
C55 O3 C52 C53 22.4(3) . . . . ?
C51 O2 C48 C49 -34.8(4) . . . . ?
C51 C50 C49 C48 5.4(4) . . . . ?
C52 O3 C55 C54 -37.2(3) . . . . ?
C52 C53 C54 C55 -22.5(3) . . . . ?
C49 C50 C51 O2 -26.3(3) . . . . ?
C48 O2 C51 C50 38.2(3) . . . . ?

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

data_ah107_3
_database_code_depnum_ccdc_archive 'CCDC 2224074'
loop_
_audit_author_name
_audit_author_address
'Luca Muenzfeld'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;
_audit_creation_date             2022-04-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
luca.muenzfeld@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H82 B N2 O3 Sm'
_chemical_formula_sum            'C55 H82 B N2 O3 Sm'
_chemical_formula_weight         980.38
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   13.8154(4)
_cell_length_b                   14.2166(3)
_cell_length_c                   26.9732(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.004(2)
_cell_angle_gamma                90
_cell_volume                     5232.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    42522
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      1.43
_shelx_estimated_absorpt_T_max   0.675
_shelx_estimated_absorpt_T_min   0.528
_exptl_absorpt_coefficient_mu    1.164
_exptl_absorpt_correction_T_max  0.5859
_exptl_absorpt_correction_T_min  0.3944
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2068
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 4 1 0.1750
-3 -4 -1 0.1910
-1 1 -2 0.2960
3 -4 6 0.2860
2 -1 -6 0.2940
-2 1 7 0.2140

_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.529
_exptl_crystal_size_min          0.366
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            31394
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.650
_diffrn_reflns_theta_min         1.492
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
 192 frames, detector distance = 130 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8552
_reflns_number_total             9858
_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 1.34.0.0 (STOE, 2019)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
;
_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 1.88, Darmstadt 2019
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         9858
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0242
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0281P)²+5.6190P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0617
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C42(H42), C30(H30), C33(H33), C45(H45)
2.b Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B), C54(H54A,H54B), C53(H53A,H53B), C50(H50A,H50B), C49(H49A,
 H49B), C55(H55A,H55B), C51(H51A,H51B), C48(H48A,H48B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C9(H9), C3(H3), C11(H11), C39(H39), C28(H28), C27(H27), C26(H26),
 C40(H40), C38(H38)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C44(H44A,H44B,H44C), C22(H22A,H22B,
 H22C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C46(H46A,H46B,H46C), C23(H23A,H23B,H23C), C47(H47A,H47B,H47C),
 C17(H17A,H17B,H17C), C34(H34A,H34B,H34C), C43(H43A,H43B,H43C), C35(H35A,H35B,
 H35C), C18(H18A,H18B,H18C)
;
_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
Sm1 Sm 0.84977(2) 0.69249(2) 0.38780(2) 0.01812(4) Uani 1 1 d . . . . .
O1 O 0.68037(11) 0.63906(10) 0.36710(6) 0.0178(3) Uani 1 1 d . . . . .
O3 O 0.92304(12) 0.82483(11) 0.34684(6) 0.0265(4) Uani 1 1 d . . . . .
O2 O 0.81894(14) 0.55667(13) 0.44071(7) 0.0359(4) Uani 1 1 d . . . . .
N2 N 0.81992(13) 0.58742(13) 0.32005(7) 0.0181(4) Uani 1 1 d . . . . .
N1 N 0.73350(13) 0.79018(12) 0.41483(7) 0.0176(4) Uani 1 1 d . . . . .
C6 C 0.51864(16) 0.63498(15) 0.39201(8) 0.0179(4) Uani 1 1 d . . . . .
C13 C 0.66045(16) 0.55657(14) 0.34003(8) 0.0164(4) Uani 1 1 d . . . . .
C1 C 0.60740(16) 0.67708(15) 0.39141(8) 0.0168(4) Uani 1 1 d . . . . .
C7 C 0.49474(16) 0.53751(15) 0.36912(8) 0.0186(5) Uani 1 1 d . . . . .
C36 C 0.87924(16) 0.58776(15) 0.28110(8) 0.0195(5) Uani 1 1 d . . . . .
C8 C 0.57450(16) 0.50667(15) 0.33904(8) 0.0182(4) Uani 1 1 d . . . . .
C5 C 0.45185(17) 0.68390(15) 0.41668(9) 0.0212(5) Uani 1 1 d . . . . .
H5 H 0.389798 0.656442 0.418465 0.025 Uiso 1 1 calc R U . . .
C12 C 0.73618(16) 0.53150(15) 0.31319(8) 0.0177(4) Uani 1 1 d . . . . .
C37 C 0.97678(17) 0.55445(16) 0.29083(9) 0.0241(5) Uani 1 1 d . . . . .
C9 C 0.56423(17) 0.42520(15) 0.30938(8) 0.0211(5) Uani 1 1 d . . . . .
H9 H 0.506656 0.388252 0.308338 0.025 Uiso 1 1 calc R U . . .
C29 C 0.81679(17) 0.89637(17) 0.47964(9) 0.0248(5) Uani 1 1 d . . . . .
C3 C 0.56701(16) 0.80983(15) 0.43761(8) 0.0205(5) Uani 1 1 d . . . . .
H3 H 0.582529 0.869570 0.452545 0.025 Uiso 1 1 calc R U . . .
C2 C 0.63712(16) 0.76282(15) 0.41537(8) 0.0171(4) Uani 1 1 d . . . . .
C11 C 0.72040(17) 0.45128(15) 0.28350(8) 0.0202(5) Uani 1 1 d . . . . .
H11 H 0.768734 0.432829 0.263961 0.024 Uiso 1 1 calc R U . . .
C20 C 0.62564(18) 0.30602(16) 0.25023(9) 0.0260(5) Uani 1 1 d . . . . .
C10 C 0.63517(17) 0.39679(15) 0.28156(9) 0.0215(5) Uani 1 1 d . . . . .
C4 C 0.47391(17) 0.77141(16) 0.43859(9) 0.0210(5) Uani 1 1 d . . . . .
C41 C 0.84363(17) 0.63059(15) 0.23435(9) 0.0220(5) Uani 1 1 d . . . . .
C15 C 0.39492(17) 0.53856(17) 0.33461(10) 0.0277(5) Uani 1 1 d . . . . .
H15A H 0.344668 0.562674 0.353214 0.042 Uiso 1 1 calc R U . . .
H15B H 0.377765 0.474502 0.323001 0.042 Uiso 1 1 calc R U . . .
H15C H 0.398740 0.579186 0.305624 0.042 Uiso 1 1 calc R U . . .
C42 C 1.01445(18) 0.49984(18) 0.33858(10) 0.0299(6) Uani 1 1 d . . . . .
H42 H 0.981084 0.526029 0.365891 0.036 Uiso 1 1 calc R U . . .
C39 C 1.0035(2) 0.61273(18) 0.20972(10) 0.0335(6) Uani 1 1 d . . . . .
H39 H 1.046338 0.623341 0.185954 0.040 Uiso 1 1 calc R U . . .
C24 C 0.75965(16) 0.88329(16) 0.43210(9) 0.0201(5) Uani 1 1 d . . . . .
C25 C 0.73333(17) 0.96030(16) 0.40012(9) 0.0242(5) Uani 1 1 d . . . . .
C28 C 0.85136(19) 0.98697(19) 0.49277(10) 0.0327(6) Uani 1 1 d . . . . .
H28 H 0.891361 0.997002 0.524311 0.039 Uiso 1 1 calc R U . . .
C27 C 0.82820(19) 1.06203(18) 0.46055(11) 0.0349(6) Uani 1 1 d . . . . .
H27 H 0.853395 1.122774 0.469862 0.042 Uiso 1 1 calc R U . . .
C26 C 0.76920(19) 1.04947(17) 0.41532(11) 0.0316(6) Uani 1 1 d . . . . .
H26 H 0.752386 1.102029 0.393955 0.038 Uiso 1 1 calc R U . . .
C30 C 0.66758(19) 0.94998(17) 0.34966(10) 0.0308(6) Uani 1 1 d . . . . .
H30 H 0.643737 0.883492 0.346751 0.037 Uiso 1 1 calc R U . . .
C40 C 0.90687(19) 0.64083(17) 0.19936(9) 0.0280(5) Uani 1 1 d . . . . .
H40 H 0.882971 0.667805 0.167573 0.034 Uiso 1 1 calc R U . . .
C38 C 1.03766(19) 0.56908(18) 0.25484(10) 0.0317(6) Uani 1 1 d . . . . .
H38 H 1.103879 0.548607 0.261499 0.038 Uiso 1 1 calc R U . . .
C16 C 0.40088(18) 0.82538(17) 0.46533(10) 0.0271(5) Uani 1 1 d . . . . .
C14 C 0.4893(2) 0.46655(17) 0.41191(10) 0.0297(6) Uani 1 1 d . . . . .
H14A H 0.551444 0.466955 0.435111 0.045 Uiso 1 1 calc R U . . .
H14B H 0.477163 0.403372 0.397772 0.045 Uiso 1 1 calc R U . . .
H14C H 0.435855 0.484283 0.430025 0.045 Uiso 1 1 calc R U . . .
C33 C 0.83624(19) 0.81592(19) 0.51690(9) 0.0312(6) Uani 1 1 d . . . . .
H33 H 0.839351 0.756894 0.497041 0.037 Uiso 1 1 calc R U . . .
C52 C 0.9734(2) 0.8178(2) 0.30405(10) 0.0384(7) Uani 1 1 d . . . . .
H52A H 0.939913 0.856397 0.275959 0.046 Uiso 1 1 calc R U . . .
H52B H 0.974675 0.751625 0.292700 0.046 Uiso 1 1 calc R U . . .
C54 C 1.07240(19) 0.90328(19) 0.37060(10) 0.0325(6) Uani 1 1 d . . . . .
H54A H 1.107798 0.866906 0.399107 0.039 Uiso 1 1 calc R U . . .
H54B H 1.101247 0.967051 0.370780 0.039 Uiso 1 1 calc R U . . .
C45 C 0.73958(18) 0.66822(17) 0.22145(9) 0.0264(5) Uani 1 1 d . . . . .
H45 H 0.707524 0.662551 0.252082 0.032 Uiso 1 1 calc R U . . .
C53 C 1.0768(2) 0.8534(2) 0.32080(11) 0.0393(7) Uani 1 1 d . . . . .
H53A H 1.096447 0.897698 0.295847 0.047 Uiso 1 1 calc R U . . .
H53B H 1.124027 0.800597 0.325491 0.047 Uiso 1 1 calc R U . . .
C44 C 0.9857(2) 0.39597(19) 0.33244(11) 0.0400(7) Uani 1 1 d . . . . .
H44A H 0.914467 0.390779 0.323085 0.060 Uiso 1 1 calc R U . . .
H44B H 1.006447 0.362856 0.364198 0.060 Uiso 1 1 calc R U . . .
H44C H 1.017857 0.367788 0.306121 0.060 Uiso 1 1 calc R U . . .
C50 C 0.7689(2) 0.40346(19) 0.45230(10) 0.0361(6) Uani 1 1 d . . . . .
H50A H 0.792168 0.339122 0.461846 0.043 Uiso 1 1 calc R U . . .
H50B H 0.709120 0.399495 0.426845 0.043 Uiso 1 1 calc R U . . .
C49 C 0.7505(2) 0.45978(19) 0.49794(10) 0.0378(6) Uani 1 1 d . . . . .
H49A H 0.681313 0.454208 0.502965 0.045 Uiso 1 1 calc R U . . .
H49B H 0.793353 0.437693 0.528625 0.045 Uiso 1 1 calc R U . . .
C22 C 0.5271(2) 0.25706(19) 0.25066(12) 0.0420(7) Uani 1 1 d . . . . .
H22A H 0.520881 0.239571 0.285156 0.063 Uiso 1 1 calc R U . . .
H22B H 0.523675 0.200373 0.229780 0.063 Uiso 1 1 calc R U . . .
H22C H 0.473790 0.299876 0.237309 0.063 Uiso 1 1 calc R U . . .
C55 C 0.96461(19) 0.90824(17) 0.37342(10) 0.0313(6) Uani 1 1 d . . . . .
H55A H 0.953270 0.907458 0.408762 0.038 Uiso 1 1 calc R U . . .
H55B H 0.935313 0.966131 0.357056 0.038 Uiso 1 1 calc R U . . .
C19 C 0.2977(2) 0.7852(2) 0.45308(13) 0.0440(8) Uani 1 1 d . . . . .
H19A H 0.277280 0.784760 0.416610 0.066 Uiso 1 1 calc R U . . .
H19B H 0.252437 0.824235 0.468741 0.066 Uiso 1 1 calc R U . . .
H19C H 0.297080 0.720835 0.465995 0.066 Uiso 1 1 calc R U . . .
C21 C 0.7087(2) 0.23930(18) 0.27213(11) 0.0383(7) Uani 1 1 d . . . . .
H21A H 0.771916 0.267142 0.268085 0.057 Uiso 1 1 calc R U . . .
H21B H 0.700759 0.178949 0.254404 0.057 Uiso 1 1 calc R U . . .
H21C H 0.706580 0.229202 0.307879 0.057 Uiso 1 1 calc R U . . .
C31 C 0.7231(2) 0.9689(2) 0.30595(11) 0.0429(7) Uani 1 1 d . . . . .
H31A H 0.749332 1.033043 0.308534 0.064 Uiso 1 1 calc R U . . .
H31B H 0.678467 0.961747 0.274168 0.064 Uiso 1 1 calc R U . . .
H31C H 0.777229 0.923926 0.307116 0.064 Uiso 1 1 calc R U . . .
C32 C 0.5775(2) 1.0144(2) 0.34546(13) 0.0448(7) Uani 1 1 d . . . . .
H32A H 0.539871 0.999398 0.372367 0.067 Uiso 1 1 calc R U . . .
H32B H 0.536258 1.004741 0.312842 0.067 Uiso 1 1 calc R U . . .
H32C H 0.598815 1.080173 0.348483 0.067 Uiso 1 1 calc R U . . .
C51 C 0.8475(2) 0.46045(19) 0.43342(11) 0.0380(6) Uani 1 1 d . . . . .
H51A H 0.912760 0.446759 0.452965 0.046 Uiso 1 1 calc R U . . .
H51B H 0.849153 0.447430 0.397505 0.046 Uiso 1 1 calc R U . . .
C46 C 0.7379(2) 0.77214(19) 0.20632(12) 0.0400(7) Uani 1 1 d . . . . .
H46A H 0.776899 0.808814 0.233041 0.060 Uiso 1 1 calc R U . . .
H46B H 0.670118 0.795020 0.201044 0.060 Uiso 1 1 calc R U . . .
H46C H 0.765489 0.779079 0.175195 0.060 Uiso 1 1 calc R U . . .
C23 C 0.6349(2) 0.32780(19) 0.19556(10) 0.0352(6) Uani 1 1 d . . . . .
H23A H 0.580388 0.368230 0.180880 0.053 Uiso 1 1 calc R U . . .
H23B H 0.633033 0.268970 0.176504 0.053 Uiso 1 1 calc R U . . .
H23C H 0.697088 0.360142 0.194326 0.053 Uiso 1 1 calc R U . . .
C47 C 0.6796(2) 0.6107(2) 0.17967(11) 0.0421(7) Uani 1 1 d . . . . .
H47A H 0.709919 0.614732 0.149219 0.063 Uiso 1 1 calc R U . . .
H47B H 0.612718 0.635506 0.172770 0.063 Uiso 1 1 calc R U . . .
H47C H 0.677825 0.544792 0.190208 0.063 Uiso 1 1 calc R U . . .
C48 C 0.7748(3) 0.5604(2) 0.48586(11) 0.0458(8) Uani 1 1 d . . . . .
H48A H 0.714572 0.599169 0.480346 0.055 Uiso 1 1 calc R U . . .
H48B H 0.821009 0.588041 0.513810 0.055 Uiso 1 1 calc R U . . .
C17 C 0.3939(2) 0.9285(2) 0.44862(14) 0.0515(9) Uani 1 1 d . . . . .
H17A H 0.458172 0.958472 0.457275 0.077 Uiso 1 1 calc R U . . .
H17B H 0.346079 0.961264 0.465680 0.077 Uiso 1 1 calc R U . . .
H17C H 0.372925 0.931603 0.412233 0.077 Uiso 1 1 calc R U . . .
C34 C 0.7519(2) 0.8047(2) 0.54672(11) 0.0475(8) Uani 1 1 d . . . . .
H34A H 0.743370 0.863323 0.564692 0.071 Uiso 1 1 calc R U . . .
H34B H 0.766574 0.753290 0.570904 0.071 Uiso 1 1 calc R U . . .
H34C H 0.691483 0.790422 0.523725 0.071 Uiso 1 1 calc R U . . .
C43 C 1.1246(2) 0.5084(2) 0.35593(12) 0.0490(8) Uani 1 1 d . . . . .
H43A H 1.159765 0.478545 0.331257 0.073 Uiso 1 1 calc R U . . .
H43B H 1.142153 0.477237 0.388498 0.073 Uiso 1 1 calc R U . . .
H43C H 1.142739 0.575058 0.359189 0.073 Uiso 1 1 calc R U . . .
C35 C 0.9332(2) 0.8241(2) 0.55267(12) 0.0510(8) Uani 1 1 d . . . . .
H35A H 0.986945 0.831635 0.533219 0.076 Uiso 1 1 calc R U . . .
H35B H 0.943830 0.767133 0.573221 0.076 Uiso 1 1 calc R U . . .
H35C H 0.930919 0.878930 0.574504 0.076 Uiso 1 1 calc R U . . .
C18 C 0.4352(3) 0.8212(3) 0.52150(12) 0.0566(9) Uani 1 1 d . . . . .
H18A H 0.433348 0.755888 0.532981 0.085 Uiso 1 1 calc R U . . .
H18B H 0.392070 0.859841 0.538735 0.085 Uiso 1 1 calc R U . . .
H18C H 0.502450 0.845070 0.529103 0.085 Uiso 1 1 calc R U . . .
B1 B 1.0265(2) 0.6944(3) 0.44445(15) 0.0413(8) Uani 1 1 d . . . . .
H1A H 0.976(2) 0.758(2) 0.4503(11) 0.041(8) Uiso 1 1 d . . . . .
H1B H 1.032(2) 0.681(2) 0.4061(12) 0.041(8) Uiso 1 1 d . . . . .
H1C H 1.101(3) 0.709(2) 0.4633(13) 0.066(11) Uiso 1 1 d . . . . .
H1D H 0.991(3) 0.639(3) 0.4573(15) 0.089(13) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O1 2.4406(15) . ?
Sm1 O3 2.4770(16) . ?
Sm1 O2 2.4773(17) . ?
Sm1 N2 2.3464(18) . ?
Sm1 N1 2.3254(18) . ?
Sm1 B1 2.671(3) . ?
Sm1 H1A 2.41(3) . ?
Sm1 H1B 2.49(3) . ?
Sm1 H1D 2.60(4) . ?
O1 C13 1.386(2) . ?
O1 C1 1.395(2) . ?
O3 C52 1.441(3) . ?
O3 C55 1.456(3) . ?
O2 C51 1.446(3) . ?
O2 C48 1.446(3) . ?
N2 C36 1.430(3) . ?
N2 C12 1.392(3) . ?
N1 C2 1.389(3) . ?
N1 C24 1.431(3) . ?
C6 C1 1.367(3) . ?
C6 C7 1.532(3) . ?
C6 C5 1.404(3) . ?
C13 C8 1.380(3) . ?
C13 C12 1.408(3) . ?
C1 C2 1.410(3) . ?
C7 C8 1.531(3) . ?
C7 C15 1.538(3) . ?
C7 C14 1.544(3) . ?
C36 C37 1.414(3) . ?
C36 C41 1.417(3) . ?
C8 C9 1.402(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.390(3) . ?
C12 C11 1.391(3) . ?
C37 C42 1.524(4) . ?
C37 C38 1.396(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(3) . ?
C29 C24 1.409(3) . ?
C29 C28 1.400(3) . ?
C29 C33 1.519(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.388(3) . ?
C3 C4 1.401(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.404(3) . ?
C20 C10 1.537(3) . ?
C20 C22 1.530(3) . ?
C20 C21 1.534(4) . ?
C20 C23 1.531(4) . ?
C4 C16 1.534(3) . ?
C41 C40 1.390(3) . ?
C41 C45 1.522(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C42 H42 1.0000 . ?
C42 C44 1.531(4) . ?
C42 C43 1.526(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.380(4) . ?
C39 C38 1.382(4) . ?
C24 C25 1.406(3) . ?
C25 C26 1.399(3) . ?
C25 C30 1.520(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.382(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.369(4) . ?
C26 H26 0.9500 . ?
C30 H30 1.0000 . ?
C30 C31 1.528(4) . ?
C30 C32 1.535(4) . ?
C40 H40 0.9500 . ?
C38 H38 0.9500 . ?
C16 C19 1.523(4) . ?
C16 C17 1.532(4) . ?
C16 C18 1.516(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.524(4) . ?
C33 C35 1.528(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.517(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C53 1.528(4) . ?
C54 C55 1.505(4) . ?
C45 H45 1.0000 . ?
C45 C46 1.532(4) . ?
C45 C47 1.528(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.523(4) . ?
C50 C51 1.505(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C48 1.516(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
B1 H1A 1.17(3) . ?
B1 H1B 1.07(3) . ?
B1 H1C 1.09(4) . ?
B1 H1D 1.02(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 O3 125.35(5) . . ?
O1 Sm1 O2 69.15(6) . . ?
O1 Sm1 B1 153.17(9) . . ?
O1 Sm1 H1A 147.3(7) . . ?
O1 Sm1 H1B 158.1(6) . . ?
O1 Sm1 H1D 131.3(10) . . ?
O3 Sm1 O2 165.50(6) . . ?
O3 Sm1 B1 81.18(9) . . ?
O3 Sm1 H1A 73.7(7) . . ?
O3 Sm1 H1B 70.4(7) . . ?
O3 Sm1 H1D 103.3(10) . . ?
O2 Sm1 B1 84.40(9) . . ?
O2 Sm1 H1A 93.9(7) . . ?
O2 Sm1 H1B 95.5(7) . . ?
O2 Sm1 H1D 62.3(10) . . ?
N2 Sm1 O1 65.06(5) . . ?
N2 Sm1 O3 99.81(6) . . ?
N2 Sm1 O2 85.84(6) . . ?
N2 Sm1 B1 119.05(10) . . ?
N2 Sm1 H1A 144.0(7) . . ?
N2 Sm1 H1B 99.4(7) . . ?
N2 Sm1 H1D 113.3(9) . . ?
N1 Sm1 O1 64.72(5) . . ?
N1 Sm1 O3 92.11(6) . . ?
N1 Sm1 O2 95.48(6) . . ?
N1 Sm1 N2 125.35(6) . . ?
N1 Sm1 B1 115.43(10) . . ?
N1 Sm1 H1A 90.6(7) . . ?
N1 Sm1 H1B 134.5(7) . . ?
N1 Sm1 H1D 115.3(9) . . ?
B1 Sm1 H1A 25.9(7) . . ?
B1 Sm1 H1B 23.5(7) . . ?
B1 Sm1 H1D 22.2(9) . . ?
H1A Sm1 H1B 44.7(10) . . ?
H1A Sm1 H1D 39.6(11) . . ?
H1B Sm1 H1D 38.5(11) . . ?
C13 O1 Sm1 119.22(12) . . ?
C13 O1 C1 118.49(16) . . ?
C1 O1 Sm1 120.64(12) . . ?
C52 O3 Sm1 125.90(15) . . ?
C52 O3 C55 104.38(18) . . ?
C55 O3 Sm1 123.79(14) . . ?
C51 O2 Sm1 125.73(15) . . ?
C51 O2 C48 108.0(2) . . ?
C48 O2 Sm1 126.17(16) . . ?
C36 N2 Sm1 121.26(13) . . ?
C12 N2 Sm1 120.54(13) . . ?
C12 N2 C36 117.66(17) . . ?
C2 N1 Sm1 123.10(14) . . ?
C2 N1 C24 116.70(17) . . ?
C24 N1 Sm1 120.20(13) . . ?
C1 C6 C7 121.90(19) . . ?
C1 C6 C5 116.5(2) . . ?
C5 C6 C7 121.55(19) . . ?
O1 C13 C12 112.50(18) . . ?
C8 C13 O1 123.00(19) . . ?
C8 C13 C12 124.5(2) . . ?
O1 C1 C2 111.74(18) . . ?
C6 C1 O1 123.48(19) . . ?
C6 C1 C2 124.8(2) . . ?
C6 C7 C15 110.57(18) . . ?
C6 C7 C14 108.80(18) . . ?
C8 C7 C6 110.19(17) . . ?
C8 C7 C15 109.47(18) . . ?
C8 C7 C14 109.42(18) . . ?
C15 C7 C14 108.35(19) . . ?
C37 C36 N2 120.1(2) . . ?
C37 C36 C41 119.8(2) . . ?
C41 C36 N2 119.7(2) . . ?
C13 C8 C7 122.06(19) . . ?
C13 C8 C9 116.5(2) . . ?
C9 C8 C7 121.46(19) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 C6 121.9(2) . . ?
C4 C5 H5 119.1 . . ?
N2 C12 C13 117.13(19) . . ?
C11 C12 N2 126.6(2) . . ?
C11 C12 C13 116.2(2) . . ?
C36 C37 C42 121.1(2) . . ?
C38 C37 C36 118.8(2) . . ?
C38 C37 C42 120.0(2) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 C8 122.2(2) . . ?
C10 C9 H9 118.9 . . ?
C24 C29 C33 121.2(2) . . ?
C28 C29 C24 118.2(2) . . ?
C28 C29 C33 120.5(2) . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.7(2) . . ?
C4 C3 H3 119.2 . . ?
N1 C2 C1 116.62(19) . . ?
C3 C2 N1 127.2(2) . . ?
C3 C2 C1 116.2(2) . . ?
C12 C11 H11 119.0 . . ?
C12 C11 C10 121.9(2) . . ?
C10 C11 H11 119.0 . . ?
C22 C20 C10 112.2(2) . . ?
C22 C20 C21 109.2(2) . . ?
C22 C20 C23 107.9(2) . . ?
C21 C20 C10 108.2(2) . . ?
C23 C20 C10 110.3(2) . . ?
C23 C20 C21 109.0(2) . . ?
C9 C10 C11 118.7(2) . . ?
C9 C10 C20 122.4(2) . . ?
C11 C10 C20 118.9(2) . . ?
C5 C4 C3 118.8(2) . . ?
C5 C4 C16 122.0(2) . . ?
C3 C4 C16 119.1(2) . . ?
C36 C41 C45 122.6(2) . . ?
C40 C41 C36 118.8(2) . . ?
C40 C41 C45 118.6(2) . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C37 C42 H42 107.3 . . ?
C37 C42 C44 110.6(2) . . ?
C37 C42 C43 114.3(2) . . ?
C44 C42 H42 107.3 . . ?
C43 C42 H42 107.3 . . ?
C43 C42 C44 109.9(2) . . ?
C40 C39 H39 120.2 . . ?
C40 C39 C38 119.6(2) . . ?
C38 C39 H39 120.2 . . ?
C29 C24 N1 119.7(2) . . ?
C25 C24 N1 119.5(2) . . ?
C25 C24 C29 120.7(2) . . ?
C24 C25 C30 122.3(2) . . ?
C26 C25 C24 118.7(2) . . ?
C26 C25 C30 119.0(2) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 C29 121.0(2) . . ?
C27 C28 H28 119.5 . . ?
C28 C27 H27 119.8 . . ?
C26 C27 C28 120.4(2) . . ?
C26 C27 H27 119.8 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 120.9(3) . . ?
C27 C26 H26 119.5 . . ?
C25 C30 H30 107.7 . . ?
C25 C30 C31 111.8(2) . . ?
C25 C30 C32 111.9(2) . . ?
C31 C30 H30 107.7 . . ?
C31 C30 C32 109.7(2) . . ?
C32 C30 H30 107.7 . . ?
C41 C40 H40 119.2 . . ?
C39 C40 C41 121.5(2) . . ?
C39 C40 H40 119.2 . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.3(2) . . ?
C39 C38 H38 119.3 . . ?
C19 C16 C4 111.9(2) . . ?
C19 C16 C17 106.3(2) . . ?
C17 C16 C4 110.9(2) . . ?
C18 C16 C4 108.9(2) . . ?
C18 C16 C19 109.7(2) . . ?
C18 C16 C17 109.1(3) . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C29 C33 H33 107.2 . . ?
C29 C33 C34 110.9(2) . . ?
C29 C33 C35 114.0(2) . . ?
C34 C33 H33 107.2 . . ?
C34 C33 C35 110.0(2) . . ?
C35 C33 H33 107.2 . . ?
O3 C52 H52A 110.4 . . ?
O3 C52 H52B 110.4 . . ?
O3 C52 C53 106.8(2) . . ?
H52A C52 H52B 108.6 . . ?
C53 C52 H52A 110.4 . . ?
C53 C52 H52B 110.4 . . ?
H54A C54 H54B 109.0 . . ?
C53 C54 H54A 111.0 . . ?
C53 C54 H54B 111.0 . . ?
C55 C54 H54A 111.0 . . ?
C55 C54 H54B 111.0 . . ?
C55 C54 C53 104.0(2) . . ?
C41 C45 H45 107.9 . . ?
C41 C45 C46 112.0(2) . . ?
C41 C45 C47 111.3(2) . . ?
C46 C45 H45 107.9 . . ?
C47 C45 H45 107.9 . . ?
C47 C45 C46 109.6(2) . . ?
C52 C53 C54 104.6(2) . . ?
C52 C53 H53A 110.8 . . ?
C52 C53 H53B 110.8 . . ?
C54 C53 H53A 110.8 . . ?
C54 C53 H53B 110.8 . . ?
H53A C53 H53B 108.9 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
H50A C50 H50B 109.2 . . ?
C49 C50 H50A 111.3 . . ?
C49 C50 H50B 111.3 . . ?
C51 C50 H50A 111.3 . . ?
C51 C50 H50B 111.3 . . ?
C51 C50 C49 102.2(2) . . ?
C50 C49 H49A 110.8 . . ?
C50 C49 H49B 110.8 . . ?
H49A C49 H49B 108.9 . . ?
C48 C49 C50 104.6(2) . . ?
C48 C49 H49A 110.8 . . ?
C48 C49 H49B 110.8 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C55 C54 104.7(2) . . ?
O3 C55 H55A 110.8 . . ?
O3 C55 H55B 110.8 . . ?
C54 C55 H55A 110.8 . . ?
C54 C55 H55B 110.8 . . ?
H55A C55 H55B 108.9 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O2 C51 C50 103.7(2) . . ?
O2 C51 H51A 111.0 . . ?
O2 C51 H51B 111.0 . . ?
C50 C51 H51A 111.0 . . ?
C50 C51 H51B 111.0 . . ?
H51A C51 H51B 109.0 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O2 C48 C49 106.5(2) . . ?
O2 C48 H48A 110.4 . . ?
O2 C48 H48B 110.4 . . ?
C49 C48 H48A 110.4 . . ?
C49 C48 H48B 110.4 . . ?
H48A C48 H48B 108.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
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 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Sm1 B1 H1A 64.5(14) . . ?
Sm1 B1 H1B 68.9(16) . . ?
Sm1 B1 H1C 168.0(18) . . ?
Sm1 B1 H1D 75(2) . . ?
H1A B1 H1B 114(2) . . ?
H1A B1 H1C 110(2) . . ?
H1A B1 H1D 103(3) . . ?
H1B B1 H1C 106(2) . . ?
H1B B1 H1D 108(3) . . ?
H1C B1 H1D 117(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 O1 C13 C8 160.51(16) . . . . ?
Sm1 O1 C13 C12 -20.9(2) . . . . ?
Sm1 O1 C1 C6 -161.94(17) . . . . ?
Sm1 O1 C1 C2 17.4(2) . . . . ?
Sm1 O3 C52 C53 -119.6(2) . . . . ?
Sm1 O3 C55 C54 113.65(19) . . . . ?
Sm1 O2 C51 C50 -148.73(17) . . . . ?
Sm1 O2 C48 C49 167.45(17) . . . . ?
Sm1 N2 C36 C37 71.2(2) . . . . ?
Sm1 N2 C36 C41 -102.2(2) . . . . ?
Sm1 N2 C12 C13 15.3(3) . . . . ?
Sm1 N2 C12 C11 -162.68(18) . . . . ?
Sm1 N1 C2 C1 -9.5(3) . . . . ?
Sm1 N1 C2 C3 169.41(18) . . . . ?
Sm1 N1 C24 C29 -74.5(2) . . . . ?
Sm1 N1 C24 C25 101.5(2) . . . . ?
O1 C13 C8 C7 -1.6(3) . . . . ?
O1 C13 C8 C9 179.13(19) . . . . ?
O1 C13 C12 N2 4.1(3) . . . . ?
O1 C13 C12 C11 -177.71(18) . . . . ?
O1 C1 C2 N1 -5.5(3) . . . . ?
O1 C1 C2 C3 175.51(18) . . . . ?
O3 C52 C53 C54 -14.0(3) . . . . ?
N2 C36 C37 C42 12.5(3) . . . . ?
N2 C36 C37 C38 -170.1(2) . . . . ?
N2 C36 C41 C40 171.9(2) . . . . ?
N2 C36 C41 C45 -6.4(3) . . . . ?
N2 C12 C11 C10 176.2(2) . . . . ?
N1 C24 C25 C26 -172.6(2) . . . . ?
N1 C24 C25 C30 7.2(3) . . . . ?
C6 C1 C2 N1 173.9(2) . . . . ?
C6 C1 C2 C3 -5.1(3) . . . . ?
C6 C7 C8 C13 8.5(3) . . . . ?
C6 C7 C8 C9 -172.2(2) . . . . ?
C6 C5 C4 C3 -2.5(3) . . . . ?
C6 C5 C4 C16 179.6(2) . . . . ?
C13 O1 C1 C6 3.3(3) . . . . ?
C13 O1 C1 C2 -177.36(18) . . . . ?
C13 C8 C9 C10 -1.4(3) . . . . ?
C13 C12 C11 C10 -1.9(3) . . . . ?
C1 O1 C13 C8 -4.9(3) . . . . ?
C1 O1 C13 C12 173.70(18) . . . . ?
C1 C6 C7 C8 -10.1(3) . . . . ?
C1 C6 C7 C15 -131.2(2) . . . . ?
C1 C6 C7 C14 109.9(2) . . . . ?
C1 C6 C5 C4 1.1(3) . . . . ?
C7 C6 C1 O1 4.8(3) . . . . ?
C7 C6 C1 C2 -174.4(2) . . . . ?
C7 C6 C5 C4 178.5(2) . . . . ?
C7 C8 C9 C10 179.4(2) . . . . ?
C36 N2 C12 C13 -156.43(19) . . . . ?
C36 N2 C12 C11 25.6(3) . . . . ?
C36 C37 C42 C44 82.7(3) . . . . ?
C36 C37 C42 C43 -152.8(2) . . . . ?
C36 C37 C38 C39 -1.9(4) . . . . ?
C36 C41 C40 C39 -1.8(3) . . . . ?
C36 C41 C45 C46 124.1(2) . . . . ?
C36 C41 C45 C47 -112.7(3) . . . . ?
C8 C13 C12 N2 -177.3(2) . . . . ?
C8 C13 C12 C11 0.9(3) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C8 C9 C10 C20 178.1(2) . . . . ?
C5 C6 C1 O1 -177.87(19) . . . . ?
C5 C6 C1 C2 2.8(3) . . . . ?
C5 C6 C7 C8 172.8(2) . . . . ?
C5 C6 C7 C15 51.6(3) . . . . ?
C5 C6 C7 C14 -67.3(3) . . . . ?
C5 C4 C16 C19 -14.7(3) . . . . ?
C5 C4 C16 C17 -133.2(3) . . . . ?
C5 C4 C16 C18 106.7(3) . . . . ?
C12 N2 C36 C37 -117.1(2) . . . . ?
C12 N2 C36 C41 69.5(3) . . . . ?
C12 C13 C8 C7 180.0(2) . . . . ?
C12 C13 C8 C9 0.7(3) . . . . ?
C12 C11 C10 C9 1.3(3) . . . . ?
C12 C11 C10 C20 -176.5(2) . . . . ?
C37 C36 C41 C40 -1.5(3) . . . . ?
C37 C36 C41 C45 -179.8(2) . . . . ?
C29 C24 C25 C26 3.3(3) . . . . ?
C29 C24 C25 C30 -176.9(2) . . . . ?
C29 C28 C27 C26 1.2(4) . . . . ?
C3 C4 C16 C19 167.4(2) . . . . ?
C3 C4 C16 C17 49.0(3) . . . . ?
C3 C4 C16 C18 -71.1(3) . . . . ?
C2 N1 C24 C29 105.4(2) . . . . ?
C2 N1 C24 C25 -78.6(3) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C2 C3 C4 C16 177.9(2) . . . . ?
C4 C3 C2 N1 -175.4(2) . . . . ?
C4 C3 C2 C1 3.5(3) . . . . ?
C41 C36 C37 C42 -174.1(2) . . . . ?
C41 C36 C37 C38 3.3(3) . . . . ?
C15 C7 C8 C13 130.3(2) . . . . ?
C15 C7 C8 C9 -50.4(3) . . . . ?
C42 C37 C38 C39 175.6(2) . . . . ?
C24 N1 C2 C1 170.66(19) . . . . ?
C24 N1 C2 C3 -10.5(3) . . . . ?
C24 C29 C28 C27 1.5(4) . . . . ?
C24 C29 C33 C34 -83.9(3) . . . . ?
C24 C29 C33 C35 151.3(2) . . . . ?
C24 C25 C26 C27 -0.5(4) . . . . ?
C24 C25 C30 C31 -112.4(3) . . . . ?
C24 C25 C30 C32 124.1(2) . . . . ?
C28 C29 C24 N1 172.1(2) . . . . ?
C28 C29 C24 C25 -3.8(3) . . . . ?
C28 C29 C33 C34 92.8(3) . . . . ?
C28 C29 C33 C35 -32.0(3) . . . . ?
C28 C27 C26 C25 -1.8(4) . . . . ?
C26 C25 C30 C31 67.5(3) . . . . ?
C26 C25 C30 C32 -56.1(3) . . . . ?
C30 C25 C26 C27 179.7(2) . . . . ?
C40 C41 C45 C46 -54.2(3) . . . . ?
C40 C41 C45 C47 69.0(3) . . . . ?
C40 C39 C38 C37 -1.4(4) . . . . ?
C38 C37 C42 C44 -94.7(3) . . . . ?
C38 C37 C42 C43 29.8(3) . . . . ?
C38 C39 C40 C41 3.3(4) . . . . ?
C14 C7 C8 C13 -111.1(2) . . . . ?
C14 C7 C8 C9 68.2(3) . . . . ?
C33 C29 C24 N1 -11.0(3) . . . . ?
C33 C29 C24 C25 173.1(2) . . . . ?
C33 C29 C28 C27 -175.3(2) . . . . ?
C52 O3 C55 C54 -40.5(3) . . . . ?
C45 C41 C40 C39 176.6(2) . . . . ?
C53 C54 C55 O3 30.9(3) . . . . ?
C50 C49 C48 O2 -8.8(3) . . . . ?
C49 C50 C51 O2 -38.7(3) . . . . ?
C22 C20 C10 C9 4.3(3) . . . . ?
C22 C20 C10 C11 -178.0(2) . . . . ?
C55 O3 C52 C53 33.8(3) . . . . ?
C55 C54 C53 C52 -10.3(3) . . . . ?
C21 C20 C10 C9 -116.2(3) . . . . ?
C21 C20 C10 C11 61.5(3) . . . . ?
C51 O2 C48 C49 -16.0(3) . . . . ?
C51 C50 C49 C48 28.8(3) . . . . ?
C23 C20 C10 C9 124.6(2) . . . . ?
C23 C20 C10 C11 -57.7(3) . . . . ?
C48 O2 C51 C50 34.7(3) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in mineral oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ah123_2
_database_code_depnum_ccdc_archive 'CCDC 2224071'
loop_
_audit_author_name
_audit_author_address
'Luca Muenzfeld'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;
_audit_creation_date             2022-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
luca.muenzfeld@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C110 H156 N4 O6 P4 Sm2, C7 H8'
_chemical_formula_sum            'C117 H164 N4 O6 P4 Sm2'
_chemical_formula_weight         2147.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           50
_space_group_name_H-M_alt        'P b a n'
_space_group_name_Hall           '-P 2ab 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y, -z'
'x, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x-1/2, -y, z'
'-x, y-1/2, z'

_cell_length_a                   32.7745(7)
_cell_length_b                   12.3366(3)
_cell_length_c                   14.1237(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5710.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    93980
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.38
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.126
_exptl_absorpt_correction_T_max  0.9085
_exptl_absorpt_correction_T_min  0.1486
_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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2252
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
30 13 0 0.0326
15 0 2 0.0848
30 -13 0 0.0502
10 0 -1 0.0457
-6 30 -1 0.0314
-30 -10 1 0.0279
-30 -10 -3 0.0575
-30 11 0 0.0362
-30 -1 3 0.0589
-30 -14 7 0.0591

_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.055
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            109804
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.583
_diffrn_reflns_theta_min         2.278
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
 2413 frames, detector distance = 80 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4824
_reflns_number_total             7708
_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 1.34.0.0 (STOE, 2019)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)
;
_computing_data_reduction        
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.101
_refine_diff_density_min         -1.543
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         7708
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      1.092
_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)+(0.0725P)²+22.9841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1729
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C34 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
C35 \\sim C29: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: C35(0.25) H35A(0.25) H35B(0.25) H35C(0.25) C29(0.25) C30(0.25)
 H30(0.25) C31(0.25) H31(0.25) C32(0.25) H32(0.25) C33(0.25) H33(0.25)
 C34(0.25) H34(0.25)
4.a Free rotating group:
 C35(C29,C30,C31,C32,C33,C34)
4.b Ternary CH refined with riding coordinates:
 C19(H19), C22(H22)
4.c Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C27(H27A,H27B), C25(H25A,H25B), C26(H26A,H26B)
4.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C15(H15), C16(H16), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34)
4.e Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C21(H21A,H21B,
 H21C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C11(H11A,
 H11B,H11C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.33173(2) 0.250000 0.500000 0.02472(11) Uani 1 2 d S T P . .
P1 P 0.250000 0.12796(13) 0.500000 0.0310(4) Uani 1 2 d S T P . .
P2 P 0.250000 0.250000 0.60919(13) 0.0313(3) Uani 1 2 d S T P . .
O1 O 0.40520(12) 0.250000 0.500000 0.0263(8) Uani 1 2 d S T P . .
O2 O 0.34732(10) 0.4290(3) 0.4214(3) 0.0338(8) Uani 1 1 d . . . . .
N1 N 0.35922(11) 0.3293(3) 0.6380(3) 0.0299(9) Uani 1 1 d . . . . .
C1 C 0.42653(14) 0.2934(4) 0.5769(4) 0.0315(10) Uani 1 1 d . . . . .
C13 C 0.33705(14) 0.3727(4) 0.7180(4) 0.0320(11) Uani 1 1 d . . . . .
C2 C 0.40128(14) 0.3349(4) 0.6495(4) 0.0315(10) Uani 1 1 d . . . . .
C18 C 0.32523(14) 0.4830(4) 0.7186(4) 0.0327(11) Uani 1 1 d . . . . .
C3 C 0.42171(15) 0.3805(4) 0.7271(4) 0.0353(11) Uani 1 1 d . . . . .
H3 H 0.406001 0.409535 0.777657 0.042 Uiso 1 1 calc R . . . .
C19 C 0.33907(18) 0.1877(4) 0.8019(4) 0.0409(13) Uani 1 1 d . . . . .
H19 H 0.344947 0.162882 0.735892 0.049 Uiso 1 1 calc R . . . .
C14 C 0.32959(15) 0.3089(4) 0.7986(4) 0.0348(11) Uani 1 1 d . . . . .
C28 C 0.32008(16) 0.5056(4) 0.3744(4) 0.0353(11) Uani 1 1 d . . . . .
H28A H 0.304494 0.548316 0.421385 0.042 Uiso 1 1 calc R . . . .
H28B H 0.300635 0.467122 0.332535 0.042 Uiso 1 1 calc R . . . .
C4 C 0.46418(16) 0.3850(4) 0.7332(4) 0.0399(12) Uani 1 1 d . . . . .
C24 C 0.29810(18) 0.6336(4) 0.6132(5) 0.0459(14) Uani 1 1 d . . . . .
H24A H 0.293452 0.682045 0.667137 0.069 Uiso 1 1 calc GR . . . .
H24B H 0.273446 0.590738 0.601387 0.069 Uiso 1 1 calc GR . . . .
H24C H 0.304598 0.676685 0.556920 0.069 Uiso 1 1 calc GR . . . .
C5 C 0.48725(15) 0.3421(4) 0.6591(4) 0.0391(12) Uani 1 1 d . . . . .
H5 H 0.516179 0.344191 0.663087 0.047 Uiso 1 1 calc R . . . .
C22 C 0.33385(16) 0.5573(4) 0.6355(4) 0.0387(12) Uani 1 1 d . . . . .
H22 H 0.338764 0.510965 0.578536 0.046 Uiso 1 1 calc R . . . .
C6 C 0.46887(15) 0.2960(4) 0.5790(4) 0.0335(10) Uani 1 1 d . . . . .
C27 C 0.34807(16) 0.5781(4) 0.3172(5) 0.0413(13) Uani 1 1 d . . . . .
H27A H 0.335777 0.650450 0.306940 0.050 Uiso 1 1 calc R . . . .
H27B H 0.354801 0.545261 0.255225 0.050 Uiso 1 1 calc R . . . .
C17 C 0.30661(18) 0.5261(4) 0.7992(4) 0.0429(13) Uani 1 1 d . . . . .
H17 H 0.298255 0.599883 0.799184 0.052 Uiso 1 1 calc R . . . .
C20 C 0.37705(19) 0.1660(5) 0.8626(5) 0.0516(15) Uani 1 1 d . . . . .
H20A H 0.400566 0.203649 0.835119 0.077 Uiso 1 1 calc GR . . . .
H20B H 0.382476 0.087944 0.864488 0.077 Uiso 1 1 calc GR . . . .
H20C H 0.372355 0.192663 0.927102 0.077 Uiso 1 1 calc GR . . . .
C25 C 0.38882(14) 0.4696(4) 0.4162(5) 0.0392(13) Uani 1 1 d . . . . .
H25A H 0.405286 0.425116 0.372125 0.047 Uiso 1 1 calc R . . . .
H25B H 0.401840 0.467885 0.479464 0.047 Uiso 1 1 calc R . . . .
C26 C 0.38541(16) 0.5850(4) 0.3806(5) 0.0434(13) Uani 1 1 d . . . . .
H26A H 0.409953 0.606573 0.344320 0.052 Uiso 1 1 calc R . . . .
H26B H 0.381153 0.636620 0.433289 0.052 Uiso 1 1 calc R . . . .
C15 C 0.31055(19) 0.3548(5) 0.8765(5) 0.0471(14) Uani 1 1 d . . . . .
H15 H 0.304485 0.310446 0.929709 0.057 Uiso 1 1 calc R . . . .
C16 C 0.30013(19) 0.4634(5) 0.8789(5) 0.0487(14) Uani 1 1 d . . . . .
H16 H 0.288689 0.494451 0.934396 0.058 Uiso 1 1 calc R . . . .
C9 C 0.48370(17) 0.4379(5) 0.8210(5) 0.0487(14) Uani 1 1 d . . . . .
C23 C 0.37271(17) 0.6239(5) 0.6539(5) 0.0500(16) Uani 1 1 d . . . . .
H23A H 0.377672 0.672480 0.600251 0.075 Uiso 1 1 calc GR . . . .
H23B H 0.395996 0.574864 0.661575 0.075 Uiso 1 1 calc GR . . . .
H23C H 0.369217 0.666885 0.711741 0.075 Uiso 1 1 calc GR . . . .
C21 C 0.30278(19) 0.1225(5) 0.8394(5) 0.0492(15) Uani 1 1 d . . . . .
H21A H 0.298617 0.139073 0.906584 0.074 Uiso 1 1 calc GR . . . .
H21B H 0.308300 0.044862 0.832005 0.074 Uiso 1 1 calc GR . . . .
H21C H 0.278187 0.141698 0.803696 0.074 Uiso 1 1 calc GR . . . .
C7 C 0.49492(18) 0.250000 0.500000 0.0323(13) Uani 1 2 d S T P . .
C8 C 0.52197(18) 0.3411(6) 0.4595(5) 0.0529(16) Uani 1 1 d . . . . .
H8A H 0.504637 0.398860 0.434001 0.079 Uiso 1 1 calc GR . . . .
H8B H 0.539156 0.311777 0.408768 0.079 Uiso 1 1 calc GR . . . .
H8C H 0.539306 0.370436 0.509830 0.079 Uiso 1 1 calc GR . . . .
C10 C 0.4699(2) 0.3789(7) 0.9098(5) 0.072(2) Uani 1 1 d . . . . .
H10A H 0.479332 0.303588 0.907483 0.109 Uiso 1 1 calc GR . . . .
H10B H 0.440063 0.380369 0.913575 0.109 Uiso 1 1 calc GR . . . .
H10C H 0.481458 0.414801 0.965605 0.109 Uiso 1 1 calc GR . . . .
C12 C 0.5297(2) 0.4370(9) 0.8177(6) 0.088(3) Uani 1 1 d . . . . .
H12A H 0.540518 0.471937 0.874645 0.132 Uiso 1 1 calc GR . . . .
H12B H 0.539022 0.476391 0.761457 0.132 Uiso 1 1 calc GR . . . .
H12C H 0.539388 0.361891 0.814708 0.132 Uiso 1 1 calc GR . . . .
C11 C 0.4698(3) 0.5568(6) 0.8267(6) 0.073(2) Uani 1 1 d . . . . .
H11A H 0.439986 0.559737 0.830742 0.110 Uiso 1 1 calc GR . . . .
H11B H 0.478900 0.595633 0.769904 0.110 Uiso 1 1 calc GR . . . .
H11C H 0.481711 0.590846 0.882947 0.110 Uiso 1 1 calc GR . . . .
C35 C 0.3746(7) 0.785(3) 0.943(2) 0.105(9) Uani 0.25 1 d . U . A -1
H35A H 0.390782 0.825717 0.988551 0.158 Uiso 0.25 1 calc GR . . A -1
H35B H 0.372135 0.826181 0.883831 0.158 Uiso 0.25 1 calc GR . . A -1
H35C H 0.388070 0.715254 0.929477 0.158 Uiso 0.25 1 calc GR . . A -1
C29 C 0.3327(6) 0.7637(19) 0.9827(13) 0.090(6) Uani 0.25 1 d G U . A -1
C30 C 0.3276(7) 0.7047(19) 1.0659(13) 0.087(6) Uani 0.25 1 d G U . A -1
H30 H 0.350934 0.677567 1.097857 0.105 Uiso 0.25 1 calc R . . A -1
C31 C 0.2895(8) 0.685(2) 1.1029(14) 0.088(6) Uani 0.25 1 d G U . A -1
H31 H 0.286678 0.644097 1.159789 0.106 Uiso 0.25 1 calc R . . A -1
C32 C 0.2551(6) 0.724(3) 1.0565(18) 0.089(7) Uani 0.25 1 d G U . A -1
H32 H 0.228656 0.710146 1.081335 0.107 Uiso 0.25 1 calc R . . A -1
C33 C 0.2596(6) 0.783(3) 0.9739(18) 0.090(7) Uani 0.25 1 d G U . A -1
H33 H 0.236161 0.809946 0.942276 0.108 Uiso 0.25 1 calc R . . A -1
C34 C 0.2979(7) 0.802(2) 0.9372(13) 0.092(7) Uani 0.25 1 d G U . A -1
H34 H 0.300617 0.842717 0.880266 0.110 Uiso 0.25 1 calc R . . A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 P1 3.0727(8) 2 ?
Sm1 P1 3.0727(8) . ?
Sm1 P2 3.0908(10) 3_556 ?
Sm1 P2 3.0908(10) . ?
Sm1 O1 2.408(4) . ?
Sm1 O2 2.523(3) . ?
Sm1 O2 2.523(3) 4_556 ?
Sm1 N1 2.360(4) 4_556 ?
Sm1 N1 2.360(4) . ?
P1 P2 2.1552(18) . ?
P1 P2 2.1553(18) 3_556 ?
O1 C1 1.398(5) . ?
O1 C1 1.398(5) 4_556 ?
O2 C28 1.460(6) . ?
O2 C25 1.451(5) . ?
N1 C13 1.446(6) . ?
N1 C2 1.390(6) . ?
C1 C2 1.414(7) . ?
C1 C6 1.388(6) . ?
C13 C18 1.415(7) . ?
C13 C14 1.405(7) . ?
C2 C3 1.402(7) . ?
C18 C22 1.516(8) . ?
C18 C17 1.396(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(7) . ?
C19 H19 1.0000 . ?
C19 C14 1.528(7) . ?
C19 C20 1.536(8) . ?
C19 C21 1.531(8) . ?
C14 C15 1.386(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.514(7) . ?
C4 C5 1.394(8) . ?
C4 C9 1.541(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C22 1.536(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(7) . ?
C22 H22 1.0000 . ?
C22 C23 1.538(7) . ?
C6 C7 1.515(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C26 1.518(8) . ?
C17 H17 0.9500 . ?
C17 C16 1.382(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.514(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C15 H15 0.9500 . ?
C15 C16 1.384(8) . ?
C16 H16 0.9500 . ?
C9 C10 1.519(10) . ?
C9 C12 1.508(8) . ?
C9 C11 1.538(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C7 C8 1.541(7) . ?
C7 C8 1.541(7) 4_556 ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C29 1.5062 . ?
C29 C30 1.3924 . ?
C29 C34 1.3930 . ?
C30 H30 0.9500 . ?
C30 C31 1.3762 . ?
C31 H31 0.9500 . ?
C31 C32 1.3910 . ?
C32 H32 0.9500 . ?
C32 C33 1.3815 . ?
C33 H33 0.9500 . ?
C33 C34 1.3808 . ?
C34 H34 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Sm1 P1 58.68(5) . 2 ?
P1 Sm1 P2 40.93(3) 2 . ?
P1 Sm1 P2 40.93(3) . 3_556 ?
P1 Sm1 P2 40.93(3) 2 3_556 ?
P1 Sm1 P2 40.93(3) . . ?
P2 Sm1 P2 59.86(6) . 3_556 ?
O1 Sm1 P1 150.66(3) . . ?
O1 Sm1 P1 150.66(3) . 2 ?
O1 Sm1 P2 150.07(3) . 3_556 ?
O1 Sm1 P2 150.07(3) . . ?
O1 Sm1 O2 78.31(7) . 4_556 ?
O1 Sm1 O2 78.31(7) . . ?
O2 Sm1 P1 127.25(8) 4_556 2 ?
O2 Sm1 P1 75.40(8) 4_556 . ?
O2 Sm1 P1 127.25(8) . . ?
O2 Sm1 P1 75.40(8) . 2 ?
O2 Sm1 P2 113.27(8) . . ?
O2 Sm1 P2 113.27(8) 4_556 3_556 ?
O2 Sm1 P2 87.48(8) . 3_556 ?
O2 Sm1 P2 87.48(8) 4_556 . ?
O2 Sm1 O2 156.63(15) . 4_556 ?
N1 Sm1 P1 97.46(9) 4_556 . ?
N1 Sm1 P1 97.46(9) . 2 ?
N1 Sm1 P1 122.41(9) 4_556 2 ?
N1 Sm1 P1 122.41(9) . . ?
N1 Sm1 P2 138.00(9) 4_556 . ?
N1 Sm1 P2 85.34(10) . . ?
N1 Sm1 P2 137.99(9) . 3_556 ?
N1 Sm1 P2 85.34(10) 4_556 3_556 ?
N1 Sm1 O1 67.55(9) . . ?
N1 Sm1 O1 67.55(9) 4_556 . ?
N1 Sm1 O2 85.61(13) 4_556 4_556 ?
N1 Sm1 O2 85.52(13) 4_556 . ?
N1 Sm1 O2 85.61(13) . . ?
N1 Sm1 O2 85.52(13) . 4_556 ?
N1 Sm1 N1 135.10(18) . 4_556 ?
Sm1 P1 Sm1 121.32(5) 2 . ?
P2 P1 Sm1 69.98(3) 3_556 2 ?
P2 P1 Sm1 69.98(3) 3_556 . ?
P2 P1 Sm1 69.98(3) . 2 ?
P2 P1 Sm1 69.98(3) . . ?
P2 P1 P2 91.38(9) . 3_556 ?
Sm1 P2 Sm1 120.14(6) 2 . ?
P1 P2 Sm1 69.08(4) 2 . ?
P1 P2 Sm1 69.08(4) 2 2 ?
P1 P2 Sm1 69.08(4) . . ?
P1 P2 Sm1 69.08(4) . 2 ?
P1 P2 P1 88.62(9) . 2 ?
C1 O1 Sm1 120.0(2) 4_556 . ?
C1 O1 Sm1 120.0(2) . . ?
C1 O1 C1 120.0(5) . 4_556 ?
C28 O2 Sm1 130.0(3) . . ?
C25 O2 Sm1 120.9(3) . . ?
C25 O2 C28 109.1(4) . . ?
C13 N1 Sm1 127.4(3) . . ?
C2 N1 Sm1 119.7(3) . . ?
C2 N1 C13 112.9(4) . . ?
O1 C1 C2 114.2(4) . . ?
C6 C1 O1 121.7(5) . . ?
C6 C1 C2 124.1(5) . . ?
C18 C13 N1 119.9(5) . . ?
C14 C13 N1 120.9(4) . . ?
C14 C13 C18 119.1(5) . . ?
N1 C2 C1 118.5(4) . . ?
N1 C2 C3 125.8(5) . . ?
C3 C2 C1 115.7(4) . . ?
C13 C18 C22 121.7(5) . . ?
C17 C18 C13 119.4(5) . . ?
C17 C18 C22 118.8(4) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.7(5) . . ?
C4 C3 H3 118.7 . . ?
C14 C19 H19 108.1 . . ?
C14 C19 C20 110.6(5) . . ?
C14 C19 C21 111.5(5) . . ?
C20 C19 H19 108.1 . . ?
C21 C19 H19 108.1 . . ?
C21 C19 C20 110.2(5) . . ?
C13 C14 C19 122.5(5) . . ?
C15 C14 C13 119.6(5) . . ?
C15 C14 C19 117.8(5) . . ?
O2 C28 H28A 110.8 . . ?
O2 C28 H28B 110.8 . . ?
O2 C28 C27 104.7(4) . . ?
H28A C28 H28B 108.9 . . ?
C27 C28 H28A 110.8 . . ?
C27 C28 H28B 110.8 . . ?
C3 C4 C9 118.7(5) . . ?
C5 C4 C3 118.7(5) . . ?
C5 C4 C9 122.6(5) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.7(5) . . ?
C6 C5 H5 119.1 . . ?
C18 C22 C24 112.8(4) . . ?
C18 C22 H22 107.9 . . ?
C18 C22 C23 110.3(5) . . ?
C24 C22 H22 107.9 . . ?
C24 C22 C23 109.8(4) . . ?
C23 C22 H22 107.9 . . ?
C1 C6 C5 117.1(5) . . ?
C1 C6 C7 122.6(5) . . ?
C5 C6 C7 120.3(4) . . ?
C28 C27 H27A 111.4 . . ?
C28 C27 H27B 111.4 . . ?
C28 C27 C26 102.0(5) . . ?
H27A C27 H27B 109.2 . . ?
C26 C27 H27A 111.4 . . ?
C26 C27 H27B 111.4 . . ?
C18 C17 H17 119.4 . . ?
C16 C17 C18 121.1(5) . . ?
C16 C17 H17 119.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 C25 H25A 110.6 . . ?
O2 C25 H25B 110.6 . . ?
O2 C25 C26 105.8(4) . . ?
H25A C25 H25B 108.7 . . ?
C26 C25 H25A 110.6 . . ?
C26 C25 H25B 110.6 . . ?
C27 C26 H26A 111.4 . . ?
C27 C26 H26B 111.4 . . ?
C25 C26 C27 101.7(4) . . ?
C25 C26 H26A 111.4 . . ?
C25 C26 H26B 111.4 . . ?
H26A C26 H26B 109.3 . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.7(6) . . ?
C16 C15 H15 119.2 . . ?
C17 C16 C15 119.0(6) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C10 C9 C4 109.8(5) . . ?
C10 C9 C11 109.0(6) . . ?
C12 C9 C4 112.8(5) . . ?
C12 C9 C10 108.6(6) . . ?
C12 C9 C11 107.8(6) . . ?
C11 C9 C4 108.9(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C6 C7 C6 111.4(5) 4_556 . ?
C6 C7 C8 108.9(3) 4_556 . ?
C6 C7 C8 108.9(3) . 4_556 ?
C6 C7 C8 109.0(3) . . ?
C6 C7 C8 109.0(3) 4_556 4_556 ?
C8 C7 C8 109.8(6) . 4_556 ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
C30 C29 C35 121.1 . . ?
C30 C29 C34 118.0 . . ?
C34 C29 C35 120.9 . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.7 . . ?
C31 C30 H30 119.2 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.5 . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.7 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4 . . ?
C34 C33 H33 119.8 . . ?
C29 C34 H34 119.6 . . ?
C33 C34 C29 120.8 . . ?
C33 C34 H34 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 O1 C1 C2 -0.3(5) . . . . ?
Sm1 O1 C1 C6 -179.2(4) . . . . ?
Sm1 O2 C28 C27 -163.5(3) . . . . ?
Sm1 O2 C25 C26 -170.5(3) . . . . ?
Sm1 N1 C13 C18 -89.7(5) . . . . ?
Sm1 N1 C13 C14 95.0(5) . . . . ?
Sm1 N1 C2 C1 0.6(6) . . . . ?
Sm1 N1 C2 C3 179.4(4) . . . . ?
O1 C1 C2 N1 -0.2(6) . . . . ?
O1 C1 C2 C3 -179.1(4) . . . . ?
O1 C1 C6 C5 179.4(4) . . . . ?
O1 C1 C6 C7 -1.5(7) . . . . ?
O2 C28 C27 C26 -34.7(5) . . . . ?
O2 C25 C26 C27 -31.8(6) . . . . ?
N1 C13 C18 C22 2.2(7) . . . . ?
N1 C13 C18 C17 -175.1(5) . . . . ?
N1 C13 C14 C19 -8.3(7) . . . . ?
N1 C13 C14 C15 175.9(5) . . . . ?
N1 C2 C3 C4 -178.8(5) . . . . ?
C1 O1 C1 C2 179.7(5) 4_556 . . . ?
C1 O1 C1 C6 0.8(4) 4_556 . . . ?
C1 C2 C3 C4 -0.1(7) . . . . ?
C1 C6 C7 C6 0.8(4) . . . 4_556 ?
C1 C6 C7 C8 -119.4(6) . . . 4_556 ?
C1 C6 C7 C8 120.9(6) . . . . ?
C13 N1 C2 C1 178.9(4) . . . . ?
C13 N1 C2 C3 -2.3(7) . . . . ?
C13 C18 C22 C24 139.2(5) . . . . ?
C13 C18 C22 C23 -97.7(6) . . . . ?
C13 C18 C17 C16 1.1(8) . . . . ?
C13 C14 C15 C16 -2.8(9) . . . . ?
C2 N1 C13 C18 92.1(5) . . . . ?
C2 N1 C13 C14 -83.2(6) . . . . ?
C2 C1 C6 C5 0.6(8) . . . . ?
C2 C1 C6 C7 179.6(4) . . . . ?
C2 C3 C4 C5 -0.2(8) . . . . ?
C2 C3 C4 C9 179.3(5) . . . . ?
C18 C13 C14 C19 176.3(5) . . . . ?
C18 C13 C14 C15 0.6(8) . . . . ?
C18 C17 C16 C15 -3.2(9) . . . . ?
C3 C4 C5 C6 0.6(8) . . . . ?
C3 C4 C9 C10 58.8(7) . . . . ?
C3 C4 C9 C12 -180.0(7) . . . . ?
C3 C4 C9 C11 -60.4(7) . . . . ?
C19 C14 C15 C16 -178.7(6) . . . . ?
C14 C13 C18 C22 177.6(5) . . . . ?
C14 C13 C18 C17 0.3(7) . . . . ?
C14 C15 C16 C17 4.1(10) . . . . ?
C28 O2 C25 C26 10.6(6) . . . . ?
C28 C27 C26 C25 40.3(5) . . . . ?
C4 C5 C6 C1 -0.9(8) . . . . ?
C4 C5 C6 C7 -179.9(5) . . . . ?
C5 C4 C9 C10 -121.7(7) . . . . ?
C5 C4 C9 C12 -0.5(9) . . . . ?
C5 C4 C9 C11 119.0(7) . . . . ?
C5 C6 C7 C6 179.7(6) . . . 4_556 ?
C5 C6 C7 C8 59.6(6) . . . 4_556 ?
C5 C6 C7 C8 -60.2(6) . . . . ?
C22 C18 C17 C16 -176.4(5) . . . . ?
C6 C1 C2 N1 178.7(5) . . . . ?
C6 C1 C2 C3 -0.2(8) . . . . ?
C17 C18 C22 C24 -43.4(7) . . . . ?
C17 C18 C22 C23 79.7(6) . . . . ?
C20 C19 C14 C13 106.2(6) . . . . ?
C20 C19 C14 C15 -78.0(7) . . . . ?
C25 O2 C28 C27 15.3(6) . . . . ?
C9 C4 C5 C6 -178.8(5) . . . . ?
C21 C19 C14 C13 -130.8(6) . . . . ?
C21 C19 C14 C15 45.0(7) . . . . ?
C35 C29 C30 C31 -179.6 . . . . ?
C35 C29 C34 C33 179.7 . . . . ?
C29 C30 C31 C32 0.1 . . . . ?
C30 C29 C34 C33 0.2 . . . . ?
C30 C31 C32 C33 -0.2 . . . . ?
C31 C32 C33 C34 0.3 . . . . ?
C32 C33 C34 C29 -0.3 . . . . ?
C34 C29 C30 C31 -0.1 . . . . ?

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

data_ah138-e2
_database_code_depnum_ccdc_archive 'CCDC 2224072'
loop_
_audit_author_name
_audit_author_address
'Luca Muenzfeld'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;
_audit_creation_date             2022-07-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
# start Validation Reply Form
_vrf_PLAT971_ah138-e2            
;
PROBLEM: Check Calcd Resid. Dens. 0.97Ang From Yb1 2.62 eA-3
RESPONSE: Fourier truncation error
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
adrian.hauser@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C110 H156 N4 O6 P4 Yb2, C4 H8 O'
_chemical_formula_sum            'C114 H164 N4 O7 P4 Yb2'
_chemical_formula_weight         2172.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           50
_space_group_name_H-M_alt        'P b a n'
_space_group_name_Hall           '-P 2ab 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y, -z'
'x, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x-1/2, -y, z'
'-x, y-1/2, z'

_cell_length_a                   32.1927(9)
_cell_length_b                   12.2887(4)
_cell_length_c                   14.1317(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5590.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24165
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.88
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.773
_exptl_absorpt_correction_T_max  0.8333
_exptl_absorpt_correction_T_min  0.3003
_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, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2264
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.0540
1 1 0 0.0640
-4 3 0 0.0640
-1 0 0 0.0610
0 0 1 0.0430
0 0 -1 0.0120
5 -3 0 0.0500
1 0 0 0.0620

_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.048
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32524
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.760
_diffrn_reflns_theta_min         2.903
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      '840 frames, detector distance = 100 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   Axo_Mo
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_reflns_d_resolution_high        0.763
_reflns_d_resolution_low         8.911
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              39
_reflns_limit_h_min              -41
_reflns_limit_k_max              6
_reflns_limit_k_min              -16
_reflns_limit_l_max              18
_reflns_limit_l_min              -17
_reflns_number_gt                3731
_reflns_number_total             6352
_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 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)'
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.592
_refine_diff_density_min         -1.371
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         6352
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      0.915
_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)+(0.0769P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1175
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3-C29 = O3-C32
 1.44 with sigma of 0.02
 C29-C30
 1.53 with sigma of 0.02
 O3-C30 = C30-C32
 2.38 with sigma of 0.04
 O3-C29 \\sim O3-C32
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O3 \\sim C29 \\sim C30 \\sim C32: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C29 \\sim C32 \\sim O3 \\sim C31 \\sim C30: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.0002 within 2A
4. Rigid body (RIGU) restrains
 O3, C29, C30, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3, C32, C31, C30, C29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.0001
5. Others
 Fixed Sof: O3(0.25) C29(0.25) H29A(0.25) H29B(0.25) C30(0.25) H30A(0.25)
 H30B(0.25) C32(0.25) H32A(0.25) H32B(0.25) C31(0.25) H31A(0.25) H31B(0.25)
6.a Ternary CH refined with riding coordinates:
 C19(H19), C22(H22)
6.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C27(H27A,H27B), C26(H26A,H26B), C25(H25A,H25B), C29(H29A,
 H29B), C30(H30A,H30B), C32(H32A,H32B), C31(H31A,H31B)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C15(H15), C2(H2), C17(H17), C16(H16)
6.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C12(H12A,H12B,
 H12C), C24(H24A,H24B,H24C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C8(H8A,H8B,
 H8C)
;
_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
Yb1 Yb 0.66936(2) 0.250000 0.500000 0.02566(9) Uani 1 2 d S T P . .
P1 P 0.750000 0.250000 0.39092(11) 0.0316(3) Uani 1 2 d S T P . .
P2 P 0.750000 0.37269(12) 0.500000 0.0322(3) Uani 1 2 d S T P . .
O1 O 0.59804(10) 0.250000 0.500000 0.0254(8) Uani 1 2 d S T P . .
O2 O 0.65364(8) 0.0771(2) 0.42276(19) 0.0319(6) Uani 1 1 d . . . . .
N1 N 0.64467(9) 0.3292(3) 0.3645(2) 0.0284(7) Uani 1 1 d . . . . .
C28 C 0.68150(12) 0.0004(3) 0.3750(3) 0.0342(10) Uani 1 1 d . . . . .
H28A H 0.697261 -0.043181 0.421704 0.041 Uiso 1 1 calc R U . . .
H28B H 0.701411 0.039535 0.333843 0.041 Uiso 1 1 calc R U . . .
C13 C 0.66661(10) 0.3743(3) 0.2833(3) 0.0303(9) Uani 1 1 d . . . . .
C14 C 0.67317(12) 0.3110(4) 0.2019(3) 0.0323(10) Uani 1 1 d . . . . .
C23 C 0.70606(13) 0.6370(3) 0.3876(3) 0.0422(11) Uani 1 1 d . . . . .
H23A H 0.731098 0.594728 0.401903 0.063 Uiso 1 1 calc R U . . .
H23B H 0.698886 0.682482 0.442109 0.063 Uiso 1 1 calc R U . . .
H23C H 0.711234 0.683420 0.332417 0.063 Uiso 1 1 calc R U . . .
C6 C 0.57559(12) 0.2935(3) 0.4231(3) 0.0285(9) Uani 1 1 d . . . . .
C19 C 0.66259(13) 0.1888(4) 0.1974(3) 0.0360(10) Uani 1 1 d . . . . .
H19 H 0.656349 0.163505 0.263093 0.043 Uiso 1 1 calc R U . . .
C21 C 0.62353(13) 0.1671(4) 0.1352(3) 0.0442(11) Uani 1 1 d . . . . .
H21A H 0.599434 0.203739 0.163151 0.066 Uiso 1 1 calc R U . . .
H21B H 0.618279 0.088674 0.132013 0.066 Uiso 1 1 calc R U . . .
H21C H 0.628300 0.195381 0.071242 0.066 Uiso 1 1 calc R U . . .
C5 C 0.53263(12) 0.2965(3) 0.4206(3) 0.0307(9) Uani 1 1 d . . . . .
C4 C 0.51419(12) 0.3429(3) 0.3408(3) 0.0354(10) Uani 1 1 d . . . . .
H4 H 0.484757 0.344667 0.336371 0.042 Uiso 1 1 calc R U . . .
C15 C 0.69029(13) 0.3581(4) 0.1218(3) 0.0390(11) Uani 1 1 d . . . . .
H15 H 0.695005 0.314961 0.067093 0.047 Uiso 1 1 calc R U . . .
C3 C 0.53782(12) 0.3868(3) 0.2677(3) 0.0342(10) Uani 1 1 d . . . . .
C18 C 0.67840(11) 0.4850(3) 0.2835(3) 0.0315(9) Uani 1 1 d . . . . .
C2 C 0.58086(12) 0.3821(3) 0.2743(3) 0.0327(9) Uani 1 1 d . . . . .
H2 H 0.597024 0.411623 0.224229 0.039 Uiso 1 1 calc R U . . .
C1 C 0.60137(11) 0.3356(3) 0.3519(3) 0.0295(9) Uani 1 1 d . . . . .
C20 C 0.69965(14) 0.1238(4) 0.1608(3) 0.0439(11) Uani 1 1 d . . . . .
H20A H 0.705472 0.144583 0.095211 0.066 Uiso 1 1 calc R U . . .
H20B H 0.693264 0.045912 0.163685 0.066 Uiso 1 1 calc R U . . .
H20C H 0.724027 0.139209 0.200167 0.066 Uiso 1 1 calc R U . . .
C22 C 0.67024(11) 0.5597(4) 0.3661(3) 0.0358(11) Uani 1 1 d . . . . .
H22 H 0.666102 0.512971 0.423267 0.043 Uiso 1 1 calc R U . . .
C27 C 0.65306(13) -0.0723(4) 0.3163(3) 0.0392(10) Uani 1 1 d . . . . .
H27A H 0.665843 -0.144208 0.304210 0.047 Uiso 1 1 calc R U . . .
H27B H 0.645712 -0.037782 0.255222 0.047 Uiso 1 1 calc R U . . .
C17 C 0.69562(12) 0.5297(3) 0.2018(3) 0.0376(10) Uani 1 1 d . . . . .
H17 H 0.704045 0.603759 0.201627 0.045 Uiso 1 1 calc R U . . .
C16 C 0.70062(13) 0.4677(4) 0.1208(3) 0.0438(11) Uani 1 1 d . . . . .
H16 H 0.711096 0.500111 0.064640 0.053 Uiso 1 1 calc R U . . .
C11 C 0.50628(16) 0.250000 0.500000 0.0274(11) Uani 1 2 d S T P . .
C26 C 0.61511(12) -0.0817(3) 0.3818(3) 0.0393(11) Uani 1 1 d . . . . .
H26A H 0.590000 -0.103827 0.346226 0.047 Uiso 1 1 calc R U . . .
H26B H 0.620150 -0.134240 0.433590 0.047 Uiso 1 1 calc R U . . .
C25 C 0.61111(11) 0.0331(3) 0.4191(3) 0.0378(10) Uani 1 1 d . . . . .
H25A H 0.593504 0.077483 0.376614 0.045 Uiso 1 1 calc R U . . .
H25B H 0.598495 0.032834 0.483035 0.045 Uiso 1 1 calc R U . . .
C7 C 0.51818(13) 0.4399(4) 0.1795(3) 0.0423(11) Uani 1 1 d . . . . .
C12 C 0.47852(13) 0.1580(4) 0.4588(3) 0.0473(12) Uani 1 1 d . . . . .
H12A H 0.460640 0.187931 0.409065 0.071 Uiso 1 1 calc R U . . .
H12B H 0.461243 0.127324 0.509289 0.071 Uiso 1 1 calc R U . . .
H12C H 0.496159 0.100745 0.432067 0.071 Uiso 1 1 calc R U . . .
C24 C 0.63006(13) 0.6244(4) 0.3509(3) 0.0444(12) Uani 1 1 d . . . . .
H24A H 0.625793 0.674080 0.404293 0.067 Uiso 1 1 calc R U . . .
H24B H 0.606534 0.574006 0.346616 0.067 Uiso 1 1 calc R U . . .
H24C H 0.632158 0.666390 0.292180 0.067 Uiso 1 1 calc R U . . .
C9 C 0.53184(17) 0.3801(5) 0.0920(3) 0.0719(17) Uani 1 1 d . . . . .
H9A H 0.562231 0.380968 0.088023 0.108 Uiso 1 1 calc R U . . .
H9B H 0.520109 0.415609 0.035970 0.108 Uiso 1 1 calc R U . . .
H9C H 0.522082 0.304595 0.095002 0.108 Uiso 1 1 calc R U . . .
C10 C 0.53243(17) 0.5588(4) 0.1724(4) 0.0707(17) Uani 1 1 d . . . . .
H10A H 0.523933 0.598290 0.229421 0.106 Uiso 1 1 calc R U . . .
H10B H 0.519709 0.592773 0.116688 0.106 Uiso 1 1 calc R U . . .
H10C H 0.562740 0.561334 0.166363 0.106 Uiso 1 1 calc R U . . .
C8 C 0.47102(15) 0.4426(6) 0.1838(4) 0.087(2) Uani 1 1 d . . . . .
H8A H 0.460415 0.368550 0.192888 0.131 Uiso 1 1 calc R U . . .
H8B H 0.460070 0.472307 0.124456 0.131 Uiso 1 1 calc R U . . .
H8C H 0.462152 0.488543 0.236716 0.131 Uiso 1 1 calc R U . . .
O3 O 0.6749(6) 0.6996(14) -0.0758(14) 0.100(3) Uani 0.25 1 d D U P A -1
C29 C 0.6875(8) 0.758(3) 0.009(3) 0.095(3) Uani 0.25 1 d D U P A -1
H29A H 0.705688 0.820122 -0.008308 0.113 Uiso 0.25 1 calc R U P A -1
H29B H 0.703425 0.709211 0.051363 0.113 Uiso 0.25 1 calc R U P A -1
C30 C 0.6493(9) 0.800(2) 0.060(2) 0.103(4) Uani 0.25 1 d D U P A -1
H30A H 0.652050 0.795257 0.129878 0.124 Uiso 0.25 1 calc R U P A -1
H30B H 0.642070 0.875299 0.041613 0.124 Uiso 0.25 1 calc R U P A -1
C32 C 0.6340(7) 0.661(2) -0.046(2) 0.102(4) Uani 0.25 1 d D U P A -1
H32A H 0.614388 0.664620 -0.099528 0.123 Uiso 0.25 1 calc R U P A -1
H32B H 0.635988 0.584551 -0.024573 0.123 Uiso 0.25 1 calc R U P A -1
C31 C 0.6205(11) 0.7221(19) 0.024(3) 0.107(4) Uani 0.25 1 d . U P A -1
H31A H 0.611811 0.673901 0.076231 0.128 Uiso 0.25 1 calc R U P A -1
H31B H 0.595502 0.761509 0.001626 0.128 Uiso 0.25 1 calc R U P A -1


_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 P1 3.0192(8) . ?
Yb1 P1 3.0192(8) 3_656 ?
Yb1 P2 3.0021(8) 2_655 ?
Yb1 P2 3.0021(8) . ?
Yb1 O1 2.296(3) . ?
Yb1 O2 2.442(3) . ?
Yb1 O2 2.442(3) 4_556 ?
Yb1 N1 2.290(3) 4_556 ?
Yb1 N1 2.290(3) . ?
P1 P2 2.1562(15) . ?
P1 P2 2.1562(15) 2_655 ?
O1 C6 1.411(4) . ?
O1 C6 1.411(4) 4_556 ?
O2 C28 1.466(4) . ?
O2 C25 1.473(4) . ?
N1 C13 1.457(5) . ?
N1 C1 1.408(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.524(6) . ?
C13 C14 1.405(6) . ?
C13 C18 1.412(5) . ?
C14 C19 1.541(6) . ?
C14 C15 1.385(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C22 1.524(5) . ?
C6 C5 1.384(5) . ?
C6 C1 1.403(5) . ?
C19 H19 1.0000 . ?
C19 C21 1.557(5) . ?
C19 C20 1.525(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C5 C4 1.395(5) . ?
C5 C11 1.519(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.392(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(6) . ?
C3 C2 1.390(5) . ?
C3 C7 1.542(5) . ?
C18 C22 1.508(6) . ?
C18 C17 1.394(5) . ?
C2 H2 0.9500 . ?
C2 C1 1.402(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C24 1.533(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C26 1.537(6) . ?
C17 H17 0.9500 . ?
C17 C16 1.384(6) . ?
C16 H16 0.9500 . ?
C11 C12 1.554(5) 4_556 ?
C11 C12 1.554(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.511(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C7 C9 1.505(6) . ?
C7 C10 1.535(7) . ?
C7 C8 1.520(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O3 C29 1.459(16) . ?
O3 C32 1.460(15) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.517(19) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.43(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.31(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 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
P1 Yb1 P1 61.40(5) 3_656 . ?
P2 Yb1 P1 41.97(2) . . ?
P2 Yb1 P1 41.97(2) 2_655 3_656 ?
P2 Yb1 P1 41.97(2) 2_655 . ?
P2 Yb1 P1 41.97(2) . 3_656 ?
P2 Yb1 P2 60.29(5) 2_655 . ?
O1 Yb1 P1 149.30(3) . 3_656 ?
O1 Yb1 P1 149.30(3) . . ?
O1 Yb1 P2 149.85(3) . . ?
O1 Yb1 P2 149.85(3) . 2_655 ?
O1 Yb1 O2 78.04(6) . . ?
O1 Yb1 O2 78.04(6) . 4_556 ?
O2 Yb1 P1 87.13(6) 4_556 3_656 ?
O2 Yb1 P1 113.98(6) . 3_656 ?
O2 Yb1 P1 87.13(6) . . ?
O2 Yb1 P1 113.98(6) 4_556 . ?
O2 Yb1 P2 75.06(6) 4_556 . ?
O2 Yb1 P2 128.04(6) . . ?
O2 Yb1 P2 75.06(6) . 2_655 ?
O2 Yb1 P2 128.04(6) 4_556 2_655 ?
O2 Yb1 O2 156.07(12) 4_556 . ?
N1 Yb1 P1 82.61(8) 4_556 3_656 ?
N1 Yb1 P1 82.61(8) . . ?
N1 Yb1 P1 136.49(8) 4_556 . ?
N1 Yb1 P1 136.49(8) . 3_656 ?
N1 Yb1 P2 120.89(8) 4_556 . ?
N1 Yb1 P2 94.97(8) 4_556 2_655 ?
N1 Yb1 P2 94.97(8) . . ?
N1 Yb1 P2 120.89(8) . 2_655 ?
N1 Yb1 O1 69.70(7) 4_556 . ?
N1 Yb1 O1 69.70(7) . . ?
N1 Yb1 O2 85.64(10) . . ?
N1 Yb1 O2 85.64(10) 4_556 4_556 ?
N1 Yb1 O2 86.11(10) . 4_556 ?
N1 Yb1 O2 86.11(10) 4_556 . ?
N1 Yb1 N1 139.40(15) . 4_556 ?
Yb1 P1 Yb1 118.60(5) . 2_655 ?
P2 P1 Yb1 68.59(3) . . ?
P2 P1 Yb1 68.59(3) 2_655 . ?
P2 P1 Yb1 68.59(3) 2_655 2_655 ?
P2 P1 Yb1 68.59(3) . 2_655 ?
P2 P1 P2 88.73(8) 2_655 . ?
Yb1 P2 Yb1 119.71(5) . 2_655 ?
P1 P2 Yb1 69.44(3) 3_656 2_655 ?
P1 P2 Yb1 69.44(3) 3_656 . ?
P1 P2 Yb1 69.44(3) . 2_655 ?
P1 P2 Yb1 69.44(3) . . ?
P1 P2 P1 91.27(8) 3_656 . ?
C6 O1 Yb1 120.82(19) 4_556 . ?
C6 O1 Yb1 120.82(19) . . ?
C6 O1 C6 118.4(4) 4_556 . ?
C28 O2 Yb1 129.7(2) . . ?
C28 O2 C25 108.5(3) . . ?
C25 O2 Yb1 121.9(2) . . ?
C13 N1 Yb1 130.7(2) . . ?
C1 N1 Yb1 118.2(2) . . ?
C1 N1 C13 111.1(3) . . ?
O2 C28 H28A 110.7 . . ?
O2 C28 H28B 110.7 . . ?
O2 C28 C27 105.1(3) . . ?
H28A C28 H28B 108.8 . . ?
C27 C28 H28A 110.7 . . ?
C27 C28 H28B 110.7 . . ?
C14 C13 N1 120.4(4) . . ?
C14 C13 C18 119.7(4) . . ?
C18 C13 N1 119.7(4) . . ?
C13 C14 C19 122.7(4) . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 C19 117.5(4) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
C5 C6 O1 122.8(4) . . ?
C5 C6 C1 124.3(4) . . ?
C1 C6 O1 112.9(3) . . ?
C14 C19 H19 108.0 . . ?
C14 C19 C21 111.6(4) . . ?
C21 C19 H19 108.0 . . ?
C20 C19 C14 110.6(3) . . ?
C20 C19 H19 108.0 . . ?
C20 C19 C21 110.6(4) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C6 C5 C4 117.2(4) . . ?
C6 C5 C11 122.0(4) . . ?
C4 C5 C11 120.9(3) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 C5 121.7(4) . . ?
C3 C4 H4 119.1 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(4) . . ?
C16 C15 H15 119.7 . . ?
C4 C3 C7 122.7(3) . . ?
C2 C3 C4 118.6(4) . . ?
C2 C3 C7 118.7(4) . . ?
C13 C18 C22 122.8(4) . . ?
C17 C18 C13 119.0(4) . . ?
C17 C18 C22 118.1(4) . . ?
C3 C2 H2 118.7 . . ?
C3 C2 C1 122.6(4) . . ?
C1 C2 H2 118.7 . . ?
C6 C1 N1 118.3(3) . . ?
C2 C1 N1 126.0(4) . . ?
C2 C1 C6 115.6(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C22 H22 107.4 . . ?
C23 C22 C24 110.1(4) . . ?
C18 C22 C23 113.7(3) . . ?
C18 C22 H22 107.4 . . ?
C18 C22 C24 110.7(4) . . ?
C24 C22 H22 107.4 . . ?
C28 C27 H27A 111.5 . . ?
C28 C27 H27B 111.5 . . ?
C28 C27 C26 101.2(3) . . ?
H27A C27 H27B 109.4 . . ?
C26 C27 H27A 111.5 . . ?
C26 C27 H27B 111.5 . . ?
C18 C17 H17 119.5 . . ?
C16 C17 C18 121.0(4) . . ?
C16 C17 H17 119.5 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.9(4) . . ?
C17 C16 H16 120.1 . . ?
C5 C11 C5 112.1(4) . 4_556 ?
C5 C11 C12 108.5(2) 4_556 4_556 ?
C5 C11 C12 108.9(2) 4_556 . ?
C5 C11 C12 108.9(2) . 4_556 ?
C5 C11 C12 108.5(2) . . ?
C12 C11 C12 109.8(5) 4_556 . ?
C27 C26 H26A 111.4 . . ?
C27 C26 H26B 111.4 . . ?
H26A C26 H26B 109.2 . . ?
C25 C26 C27 102.0(3) . . ?
C25 C26 H26A 111.4 . . ?
C25 C26 H26B 111.4 . . ?
O2 C25 C26 106.0(3) . . ?
O2 C25 H25A 110.5 . . ?
O2 C25 H25B 110.5 . . ?
C26 C25 H25A 110.5 . . ?
C26 C25 H25B 110.5 . . ?
H25A C25 H25B 108.7 . . ?
C9 C7 C3 109.7(4) . . ?
C9 C7 C10 108.9(4) . . ?
C9 C7 C8 109.6(4) . . ?
C10 C7 C3 109.5(4) . . ?
C8 C7 C3 112.8(4) . . ?
C8 C7 C10 106.3(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C29 O3 C32 100(2) . . ?
O3 C29 H29A 109.8 . . ?
O3 C29 H29B 109.8 . . ?
O3 C29 C30 109.4(18) . . ?
H29A C29 H29B 108.2 . . ?
C30 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
C29 C30 H30A 112.3 . . ?
C29 C30 H30B 112.3 . . ?
H30A C30 H30B 109.9 . . ?
C31 C30 C29 97(2) . . ?
C31 C30 H30A 112.3 . . ?
C31 C30 H30B 112.3 . . ?
O3 C32 H32A 109.8 . . ?
O3 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
C31 C32 O3 109(2) . . ?
C31 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
C30 C31 H31A 108.3 . . ?
C30 C31 H31B 108.3 . . ?
C32 C31 C30 116(3) . . ?
C32 C31 H31A 108.3 . . ?
C32 C31 H31B 108.3 . . ?
H31A C31 H31B 107.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb1 O1 C6 C5 -179.1(3) . . . . ?
Yb1 O1 C6 C1 -0.9(4) . . . . ?
Yb1 O2 C28 C27 -163.2(2) . . . . ?
Yb1 O2 C25 C26 -170.4(2) . . . . ?
Yb1 N1 C13 C14 95.9(4) . . . . ?
Yb1 N1 C13 C18 -89.2(4) . . . . ?
Yb1 N1 C1 C6 0.2(5) . . . . ?
Yb1 N1 C1 C2 179.3(3) . . . . ?
O1 C6 C5 C4 179.2(3) . . . . ?
O1 C6 C5 C11 -1.7(6) . . . . ?
O1 C6 C1 N1 0.4(5) . . . . ?
O1 C6 C1 C2 -178.7(3) . . . . ?
O2 C28 C27 C26 -36.1(4) . . . . ?
N1 C13 C14 C19 -7.4(5) . . . . ?
N1 C13 C14 C15 173.5(3) . . . . ?
N1 C13 C18 C22 1.6(5) . . . . ?
N1 C13 C18 C17 -173.7(3) . . . . ?
C28 O2 C25 C26 9.1(4) . . . . ?
C28 C27 C26 C25 40.9(4) . . . . ?
C13 N1 C1 C6 178.8(4) . . . . ?
C13 N1 C1 C2 -2.2(5) . . . . ?
C13 C14 C19 C21 107.6(4) . . . . ?
C13 C14 C19 C20 -128.9(4) . . . . ?
C13 C14 C15 C16 -0.8(6) . . . . ?
C13 C18 C22 C23 139.6(4) . . . . ?
C13 C18 C22 C24 -95.9(4) . . . . ?
C13 C18 C17 C16 1.0(6) . . . . ?
C14 C13 C18 C22 176.5(3) . . . . ?
C14 C13 C18 C17 1.3(5) . . . . ?
C14 C15 C16 C17 3.0(7) . . . . ?
C6 O1 C6 C5 0.9(3) 4_556 . . . ?
C6 O1 C6 C1 179.1(4) 4_556 . . . ?
C6 C5 C4 C3 -1.4(6) . . . . ?
C6 C5 C11 C5 0.8(3) . . . 4_556 ?
C6 C5 C11 C12 -119.5(5) . . . . ?
C6 C5 C11 C12 120.9(4) . . . 4_556 ?
C19 C14 C15 C16 -179.9(4) . . . . ?
C5 C6 C1 N1 178.6(4) . . . . ?
C5 C6 C1 C2 -0.5(6) . . . . ?
C5 C4 C3 C2 1.1(6) . . . . ?
C5 C4 C3 C7 -179.1(4) . . . . ?
C4 C5 C11 C5 179.9(4) . . . 4_556 ?
C4 C5 C11 C12 -60.0(5) . . . 4_556 ?
C4 C5 C11 C12 59.5(5) . . . . ?
C4 C3 C2 C1 -0.4(6) . . . . ?
C4 C3 C7 C9 -120.2(5) . . . . ?
C4 C3 C7 C10 120.3(5) . . . . ?
C4 C3 C7 C8 2.2(6) . . . . ?
C15 C14 C19 C21 -73.2(5) . . . . ?
C15 C14 C19 C20 50.3(5) . . . . ?
C3 C2 C1 N1 -179.0(4) . . . . ?
C3 C2 C1 C6 0.1(6) . . . . ?
C18 C13 C14 C19 177.7(3) . . . . ?
C18 C13 C14 C15 -1.4(6) . . . . ?
C18 C17 C16 C15 -3.2(6) . . . . ?
C2 C3 C7 C9 59.6(5) . . . . ?
C2 C3 C7 C10 -59.9(5) . . . . ?
C2 C3 C7 C8 -178.0(4) . . . . ?
C1 N1 C13 C14 -82.4(4) . . . . ?
C1 N1 C13 C18 92.5(4) . . . . ?
C1 C6 C5 C4 1.2(7) . . . . ?
C1 C6 C5 C11 -179.8(3) . . . . ?
C22 C18 C17 C16 -174.5(4) . . . . ?
C27 C26 C25 O2 -31.4(4) . . . . ?
C17 C18 C22 C23 -45.1(5) . . . . ?
C17 C18 C22 C24 79.4(5) . . . . ?
C11 C5 C4 C3 179.5(3) . . . . ?
C25 O2 C28 C27 17.3(4) . . . . ?
C7 C3 C2 C1 179.8(4) . . . . ?
O3 C29 C30 C31 24(4) . . . . ?
O3 C32 C31 C30 -7(3) . . . . ?
C29 O3 C32 C31 22(3) . . . . ?
C29 C30 C31 C32 -11(3) . . . . ?
C32 O3 C29 C30 -28(3) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in mineral oil'
_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '100.0 mm'
_STOE_detector_pixelsize_x       '0.075 mm'
_STOE_detector_pixelsize_y       '0.075 mm'
_STOE_detector_size_x            '8.0 cm'
_STOE_detector_size_y            '7.7 cm'
_STOE_evaluation_integration_A   10.1
_STOE_evaluation_integration_B   -0.1
_STOE_evaluation_integration_EMS 0.014
_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 94.4
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 55.6
_STOE_evaluation_LANA_max_2theta_desired 55.6
_STOE_evaluation_LANA_mean_redundancy 4.1
_STOE_evaluation_LANA_number_refls_after_OR 25903
_STOE_evaluation_LANA_number_refls_outliers 3130
_STOE_evaluation_LANA_number_refls_total 29033
_STOE_evaluation_LANA_number_refls_unique 6258
_STOE_evaluation_LANA_number_refls_written 25903
_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 mmm
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           6.9   12.7   18.5   24.3   30.1   35.9   41.7   47.5   53.3
#----------------------------------------------------------------------------
<Resolution>    5.01   3.02   2.16   1.68   1.37   1.14   1.00   0.88   0.81
N(total)          84    821   2120   3502   3762   4659   5485   5654   2946
<Redundancy>     2.1    5.2    6.7    6.9    5.1    4.6    4.2    3.5    2.3
Complet. [%%]    82.1   98.4  100.0  100.0  100.0   99.7  100.0   99.7   77.4
<I/sigma>       64.2   45.3   31.4   18.6   11.7    7.2    4.9    2.9    1.9
R(int)         0.027  0.016  0.018  0.023  0.028  0.051  0.063  0.094  0.126
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     AH138-e2
_STOE_measurement_max_exposure_per_frame '20.0 s'
_STOE_measurement_mean_exposure_per_frame '20.0 s'
_STOE_measurement_min_exposure_per_frame '20.0 s'
_STOE_measurement_total_exposure_time '3.8 h'
_STOE_measurement_total_frame_number 675
_STOE_measurement_total_run_number 5
_STOE_measurement_tube_power     '49.8 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_ah159_2
_database_code_depnum_ccdc_archive 'CCDC 2224076'
loop_
_audit_author_name
_audit_author_address
'Luca Muenzfeld'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;
_audit_creation_date             2022-04-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
luca.muenzfeld@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C102 H140 K N4 O4 P3 Sm2, 2(C7 H8)'
_chemical_formula_sum            'C116 H156 K N4 O4 P3 Sm2'
_chemical_formula_weight         2103.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.6860(19)
_cell_length_b                   23.6758(8)
_cell_length_c                   16.4497(9)
_cell_angle_alpha                90
_cell_angle_beta                 119.805(4)
_cell_angle_gamma                90
_cell_volume                     10708.1(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    43585
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.19
_cell_measurement_theta_min      2.09
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.795
_exptl_absorpt_coefficient_mu    1.222
_exptl_absorpt_correction_T_max  0.9236
_exptl_absorpt_correction_T_min  0.5403
_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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4400
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 5 0 0.0290
-1 -5 0 0.0320
3 0 -5 0.0950
-3 0 5 0.1020
7 -1 -1 0.0250
-7 0 1 0.0350

_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.806
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54911
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.806
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.795
_diffrn_reflns_theta_min         2.092
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.806
_diffrn_measurement_details      
;
 480 frames, detector distance = 40 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, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8998
_reflns_number_total             14738
_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 1.34.0.0 (STOE, 2019)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)
;
_computing_data_reduction        
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
;
_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 1.88, Darmstadt 2019
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.029
_refine_diff_density_min         -1.943
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         14738
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.0593
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²+96.1343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1596
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C48B-C49B \\sim C51A-C50A \\sim C49B-C50B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O2B \\sim C48B \\sim C49B \\sim C50B \\sim C51B: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C49A \\sim C48A \\sim O2A \\sim C51A \\sim C50A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C45: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Fixed Sof: O2A(0.75) C50A(0.75) H50A(0.75) H50B(0.75) C49A(0.75) H49A(0.75)
 H49B(0.75) C17A(0.6) H17A(0.6) H17B(0.6) H17C(0.6) C18A(0.6) H18A(0.6)
 H18B(0.6) H18C(0.6) C19A(0.6) H19A(0.6) H19B(0.6) H19C(0.6) C19B(0.4)
 H19D(0.4) H19E(0.4) H19F(0.4) C17B(0.4) H17D(0.4) H17E(0.4) H17F(0.4)
 C18B(0.4) H18D(0.4) H18E(0.4) H18F(0.4) C48A(0.75) H48A(0.75) H48B(0.75)
 C48B(0.25) H48C(0.25) H48D(0.25) C50B(0.25) H50C(0.25) H50D(0.25) C49B(0.25)
 H49C(0.25) H49D(0.25) O2B(0.25) C51A(0.75) H51A(0.75) H51B(0.75) C51B(0.25)
 H51C(0.25) H51D(0.25) C47A(0.6) H47A(0.6) H47B(0.6) H47C(0.6) C47B(0.4)
 H47D(0.4) H47E(0.4) H47F(0.4)
5.a Ternary CH refined with riding coordinates:
 C30(H30), C33(H33), C45(H45), C42(H42)
5.b Secondary CH2 refined with riding coordinates:
 C50A(H50A,H50B), C49A(H49A,H49B), C48A(H48A,H48B), C48B(H48C,H48D), C50B(H50C,
 H50D), C49B(H49C,H49D), C51A(H51A,H51B), C51B(H51C,H51D)
5.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C28(H28), C3(H3), C5(H5), C27(H27), C11(H11), C9(H9), C38(H38),
 C53(H53), C40(H40), C39(H39), C57(H57), C54(H54), C55(H55), C56(H56)
5.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C32(H32A,H32B,H32C), C35(H35A,H35B,H35C), C15(H15A,H15B,
 H15C), C31(H31A,H31B,H31C), C43(H43A,H43B,H43C), C22(H22A,H22B,H22C), C44(H44A,
 H44B,H44C), C23(H23A,H23B,H23C), C21(H21A,H21B,H21C), C34(H34A,H34B,H34C),
 C58(H58A,H58B,H58C), C17A(H17A,H17B,H17C), C18A(H18A,H18B,H18C), C19A(H19A,
 H19B,H19C), C19B(H19D,H19E,H19F), C17B(H17D,H17E,H17F), C18B(H18D,H18E,H18F),
 C46(H46A,H46B,H46C), C47A(H47A,H47B,H47C), C47B(H47D,H47E,H47F)
;
_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
Sm1 Sm 0.57776(2) 0.74240(2) 0.73427(2) 0.03280(9) Uani 1 1 d . . . . .
K1 K 0.500000 0.58759(7) 0.750000 0.0413(4) Uani 1 2 d S T P A .
P1 P 0.47807(6) 0.71353(6) 0.67234(10) 0.0392(3) Uani 1 1 d . . . . .
P2 P 0.500000 0.79208(10) 0.750000 0.0607(7) Uani 1 2 d S T P A .
O1 O 0.64753(14) 0.74879(14) 0.7041(2) 0.0342(8) Uani 1 1 d . . . . .
N1 N 0.62135(16) 0.65675(17) 0.7586(3) 0.0315(9) Uani 1 1 d . . . . .
O2A O 0.6315(4) 0.7938(5) 0.8703(7) 0.049(2) Uani 0.75 1 d . U P A 1
N2 N 0.56430(18) 0.80267(17) 0.6112(3) 0.0372(10) Uani 1 1 d . . . . .
C2 C 0.6626(2) 0.6541(2) 0.7498(3) 0.0330(11) Uani 1 1 d . . . . .
C13 C 0.6432(2) 0.7852(2) 0.6328(4) 0.0332(12) Uani 1 1 d . . . . .
C1 C 0.6775(2) 0.7022(2) 0.7213(3) 0.0316(11) Uani 1 1 d . . . . .
C26 C 0.5659(2) 0.5142(2) 0.7066(4) 0.0375(13) Uani 1 1 d . . . . .
H26 H 0.548418 0.489962 0.654306 0.045 Uiso 1 1 calc R U . A .
C28 C 0.6020(2) 0.5309(2) 0.8706(4) 0.0395(13) Uani 1 1 d . . . . .
H28 H 0.608939 0.518278 0.930806 0.047 Uiso 1 1 calc R U . A .
C25 C 0.5792(2) 0.5679(2) 0.6926(4) 0.0320(11) Uani 1 1 d . . . . .
C8 C 0.6807(2) 0.7904(2) 0.6139(4) 0.0354(12) Uani 1 1 d . . . . .
C3 C 0.6908(2) 0.6060(2) 0.7630(4) 0.0360(12) Uani 1 1 d . . . . .
H3 H 0.682173 0.571941 0.781583 0.043 Uiso 1 1 calc R U . . .
C37 C 0.5218(3) 0.8909(2) 0.5995(5) 0.0531(17) Uani 1 1 d . . . . .
C12 C 0.5985(2) 0.8122(2) 0.5843(4) 0.0370(12) Uani 1 1 d . . . . .
C5 C 0.7437(2) 0.6554(2) 0.7228(4) 0.0385(13) Uani 1 1 d . . . . .
H5 H 0.771317 0.655938 0.714607 0.046 Uiso 1 1 calc R U . . .
C4 C 0.7309(2) 0.6058(2) 0.7501(4) 0.0368(12) Uani 1 1 d . . . . .
C30 C 0.5656(2) 0.5866(2) 0.5943(4) 0.0370(12) Uani 1 1 d . . . . .
H30 H 0.580903 0.624453 0.599791 0.044 Uiso 1 1 calc R U . . .
C24 C 0.6057(2) 0.6033(2) 0.7716(4) 0.0310(11) Uani 1 1 d . . . . .
C36 C 0.5216(3) 0.8370(2) 0.5636(4) 0.0442(15) Uani 1 1 d . . . . .
C6 C 0.7164(2) 0.7044(2) 0.7071(3) 0.0334(11) Uani 1 1 d . . . . .
C29 C 0.6169(2) 0.5847(2) 0.8615(4) 0.0328(11) Uani 1 1 d . . . . .
C27 C 0.5775(2) 0.4956(2) 0.7950(4) 0.0423(14) Uani 1 1 d . . . . .
H27 H 0.568665 0.458649 0.803425 0.051 Uiso 1 1 calc R U . A .
C11 C 0.5929(2) 0.8475(2) 0.5104(4) 0.0419(14) Uani 1 1 d . . . . .
H11 H 0.563389 0.867895 0.475523 0.050 Uiso 1 1 calc R U . . .
C9 C 0.6726(2) 0.8253(2) 0.5389(4) 0.0380(13) Uani 1 1 d . . . . .
H9 H 0.697537 0.829744 0.523268 0.046 Uiso 1 1 calc R U . . .
C7 C 0.7284(2) 0.7600(2) 0.6767(4) 0.0382(12) Uani 1 1 d . . . . .
C10 C 0.6291(2) 0.8532(2) 0.4874(4) 0.0425(14) Uani 1 1 d . . . . .
C14 C 0.7588(2) 0.7511(2) 0.6286(4) 0.0424(13) Uani 1 1 d . . . . .
H14A H 0.740668 0.727467 0.572857 0.064 Uiso 1 1 calc R U . . .
H14B H 0.789470 0.732423 0.672118 0.064 Uiso 1 1 calc R U . . .
H14C H 0.765733 0.787774 0.610098 0.064 Uiso 1 1 calc R U . . .
C33 C 0.6457(2) 0.6212(3) 0.9472(4) 0.0423(14) Uani 1 1 d . . . . .
H33 H 0.640784 0.661459 0.925918 0.051 Uiso 1 1 calc R U . . .
C32 C 0.5111(2) 0.5941(3) 0.5333(4) 0.0465(15) Uani 1 1 d . . . . .
H32A H 0.494923 0.557694 0.526603 0.070 Uiso 1 1 calc R U . . .
H32B H 0.503640 0.607892 0.471448 0.070 Uiso 1 1 calc R U . . .
H32C H 0.499535 0.621404 0.562593 0.070 Uiso 1 1 calc R U . . .
C41 C 0.4796(3) 0.8175(3) 0.4835(4) 0.0481(15) Uani 1 1 d . . . . .
C20 C 0.6214(3) 0.8900(3) 0.4040(5) 0.0490(16) Uani 1 1 d . . . . .
C38 C 0.4794(3) 0.9233(3) 0.5553(6) 0.064(2) Uani 1 1 d . . . . .
H38 H 0.478812 0.959409 0.579820 0.076 Uiso 1 1 calc R U . . .
C35 C 0.6299(3) 0.6158(3) 1.0200(5) 0.0524(16) Uani 1 1 d . . . . .
H35A H 0.595139 0.624295 0.991103 0.079 Uiso 1 1 calc R U . . .
H35B H 0.648440 0.642435 1.071221 0.079 Uiso 1 1 calc R U . . .
H35C H 0.635974 0.577193 1.044699 0.079 Uiso 1 1 calc R U . . .
C15 C 0.7582(3) 0.7971(3) 0.7637(4) 0.0502(16) Uani 1 1 d . . . . .
H15A H 0.764604 0.833774 0.744338 0.075 Uiso 1 1 calc R U . . .
H15B H 0.789193 0.778405 0.805625 0.075 Uiso 1 1 calc R U . . .
H15C H 0.739940 0.802743 0.796687 0.075 Uiso 1 1 calc R U . . .
C31 C 0.5853(3) 0.5471(3) 0.5485(5) 0.0493(16) Uani 1 1 d . . . . .
H31A H 0.620845 0.545362 0.586688 0.074 Uiso 1 1 calc R U . . .
H31B H 0.576178 0.561204 0.485862 0.074 Uiso 1 1 calc R U . . .
H31C H 0.571665 0.509306 0.543414 0.074 Uiso 1 1 calc R U . . .
C45 C 0.5666(3) 0.9138(3) 0.6816(6) 0.070(2) Uani 1 1 d . . . . .
H45 H 0.593163 0.884904 0.704406 0.084 Uiso 1 1 calc R U . B 1
C43 C 0.4334(3) 0.7275(3) 0.4157(5) 0.0627(19) Uani 1 1 d . . . . .
H43A H 0.429030 0.724874 0.470473 0.094 Uiso 1 1 calc R U . . .
H43B H 0.436170 0.689440 0.395325 0.094 Uiso 1 1 calc R U . . .
H43C H 0.405438 0.746838 0.364756 0.094 Uiso 1 1 calc R U . . .
C16 C 0.7596(2) 0.5514(3) 0.7649(5) 0.0530(17) Uani 1 1 d . . . . .
C42 C 0.4795(3) 0.7606(3) 0.4414(4) 0.0541(16) Uani 1 1 d . . . . .
H42 H 0.507749 0.738430 0.489727 0.065 Uiso 1 1 calc R U . . .
C53 C 0.6198(3) 0.6579(3) 0.3207(5) 0.0573(18) Uani 1 1 d . . . . .
H53 H 0.593490 0.680519 0.276975 0.069 Uiso 1 1 calc R U . . .
C52 C 0.6301(3) 0.6547(3) 0.4124(5) 0.0519(17) Uani 1 1 d . . . . .
C22 C 0.6528(3) 0.9421(3) 0.4395(5) 0.063(2) Uani 1 1 d . . . . .
H22A H 0.642792 0.964782 0.476816 0.095 Uiso 1 1 calc R U . . .
H22B H 0.649112 0.964422 0.386157 0.095 Uiso 1 1 calc R U . . .
H22C H 0.686910 0.930906 0.478438 0.095 Uiso 1 1 calc R U . . .
C40 C 0.4392(3) 0.8523(3) 0.4426(5) 0.064(2) Uani 1 1 d . . . . .
H40 H 0.410751 0.839377 0.388288 0.076 Uiso 1 1 calc R U . . .
C39 C 0.4386(3) 0.9040(3) 0.4771(6) 0.071(2) Uani 1 1 d . . . . .
H39 H 0.410175 0.926808 0.447492 0.086 Uiso 1 1 calc R U . . .
C44 C 0.4861(3) 0.7670(4) 0.3568(5) 0.069(2) Uani 1 1 d . . . . .
H44A H 0.458227 0.787360 0.307353 0.103 Uiso 1 1 calc R U . . .
H44B H 0.488398 0.729579 0.333891 0.103 Uiso 1 1 calc R U . . .
H44C H 0.515995 0.788272 0.374487 0.103 Uiso 1 1 calc R U . . .
C23 C 0.5683(3) 0.9071(3) 0.3416(5) 0.067(2) Uani 1 1 d . . . . .
H23A H 0.547765 0.873305 0.321937 0.100 Uiso 1 1 calc R U . . .
H23B H 0.564719 0.926956 0.286217 0.100 Uiso 1 1 calc R U . . .
H23C H 0.558396 0.932142 0.376586 0.100 Uiso 1 1 calc R U . . .
C21 C 0.6365(3) 0.8570(3) 0.3424(5) 0.0597(19) Uani 1 1 d . . . . .
H21A H 0.671349 0.848518 0.378369 0.089 Uiso 1 1 calc R U . . .
H21B H 0.629778 0.879783 0.287461 0.089 Uiso 1 1 calc R U . . .
H21C H 0.618043 0.821646 0.321817 0.089 Uiso 1 1 calc R U . . .
C57 C 0.6686(3) 0.6212(3) 0.4722(5) 0.068(2) Uani 1 1 d . . . . .
H57 H 0.676390 0.618286 0.535820 0.082 Uiso 1 1 calc R U . . .
C54 C 0.6475(3) 0.6284(3) 0.2927(6) 0.068(2) Uani 1 1 d . . . . .
H54 H 0.639820 0.630499 0.229104 0.082 Uiso 1 1 calc R U . . .
C34 C 0.6995(3) 0.6084(4) 0.9912(5) 0.077(3) Uani 1 1 d . . . . .
H34A H 0.705278 0.568514 1.009262 0.115 Uiso 1 1 calc R U . . .
H34B H 0.717785 0.632092 1.046811 0.115 Uiso 1 1 calc R U . . .
H34C H 0.710305 0.616356 0.945866 0.115 Uiso 1 1 calc R U . . .
C58 C 0.6009(3) 0.6860(3) 0.4451(6) 0.075(2) Uani 1 1 d . . . . .
H58A H 0.602996 0.726559 0.435921 0.112 Uiso 1 1 calc R U . . .
H58B H 0.613588 0.678288 0.511822 0.112 Uiso 1 1 calc R U . . .
H58C H 0.566928 0.673795 0.409351 0.112 Uiso 1 1 calc R U . . .
C55 C 0.6856(3) 0.5962(3) 0.3533(7) 0.076(2) Uani 1 1 d . . . . .
H55 H 0.704798 0.576695 0.332735 0.092 Uiso 1 1 calc R U . . .
C50A C 0.7012(5) 0.7910(7) 1.0196(9) 0.070(3) Uani 0.75 1 d D U P A 1
H50A H 0.719191 0.755700 1.048297 0.084 Uiso 0.75 1 calc R U P A 1
H50B H 0.723161 0.823500 1.049837 0.084 Uiso 0.75 1 calc R U P A 1
C56 C 0.6961(3) 0.5920(4) 0.4434(7) 0.078(3) Uani 1 1 d . . . . .
H56 H 0.722237 0.568905 0.486340 0.093 Uiso 1 1 calc R U . . .
C49A C 0.6578(4) 0.7953(5) 1.0306(7) 0.063(2) Uani 0.75 1 d . U P A 1
H49A H 0.663995 0.819598 1.084354 0.076 Uiso 0.75 1 calc R U P A 1
H49B H 0.646766 0.757632 1.038527 0.076 Uiso 0.75 1 calc R U P A 1
C17A C 0.7230(4) 0.5045(4) 0.6950(8) 0.048(3) Uani 0.6 1 d . . P C 1
H17A H 0.695361 0.500408 0.705596 0.072 Uiso 0.6 1 calc R U P C 1
H17B H 0.740060 0.468320 0.706559 0.072 Uiso 0.6 1 calc R U P C 1
H17C H 0.711285 0.516246 0.630086 0.072 Uiso 0.6 1 calc R U P C 1
C18A C 0.7786(4) 0.5294(6) 0.8634(9) 0.068(4) Uani 0.6 1 d . . P C 1
H18A H 0.800813 0.557206 0.908560 0.102 Uiso 0.6 1 calc R U P C 1
H18B H 0.796065 0.493815 0.871188 0.102 Uiso 0.6 1 calc R U P C 1
H18C H 0.751303 0.522868 0.874362 0.102 Uiso 0.6 1 calc R U P C 1
C19A C 0.8003(4) 0.5561(6) 0.7447(11) 0.071(4) Uani 0.6 1 d . . P C 1
H19A H 0.787516 0.567569 0.679356 0.106 Uiso 0.6 1 calc R U P C 1
H19B H 0.816664 0.519499 0.755266 0.106 Uiso 0.6 1 calc R U P C 1
H19C H 0.823671 0.584448 0.786240 0.106 Uiso 0.6 1 calc R U P C 1
C19B C 0.8158(6) 0.5649(7) 0.8440(13) 0.056(4) Uani 0.4 1 d . . P C 2
H19D H 0.826352 0.599905 0.827772 0.084 Uiso 0.4 1 calc R U P C 2
H19E H 0.836734 0.533676 0.846504 0.084 Uiso 0.4 1 calc R U P C 2
H19F H 0.818032 0.569131 0.905302 0.084 Uiso 0.4 1 calc R U P C 2
C17B C 0.7622(9) 0.5381(7) 0.6792(14) 0.066(5) Uani 0.4 1 d . . P C 2
H17D H 0.729498 0.530014 0.627385 0.099 Uiso 0.4 1 calc R U P C 2
H17E H 0.783089 0.505032 0.690874 0.099 Uiso 0.4 1 calc R U P C 2
H17F H 0.775815 0.570487 0.662897 0.099 Uiso 0.4 1 calc R U P C 2
C18B C 0.7445(8) 0.5036(7) 0.7991(18) 0.068(6) Uani 0.4 1 d . . P C 2
H18D H 0.750325 0.511808 0.862254 0.102 Uiso 0.4 1 calc R U P C 2
H18E H 0.763214 0.470150 0.801072 0.102 Uiso 0.4 1 calc R U P C 2
H18F H 0.709797 0.496523 0.757178 0.102 Uiso 0.4 1 calc R U P C 2
C48A C 0.6224(4) 0.8214(4) 0.9404(6) 0.055(2) Uani 0.75 1 d . U P A 1
H48A H 0.588651 0.814461 0.926514 0.067 Uiso 0.75 1 calc R U P A 1
H48B H 0.627747 0.862692 0.941595 0.067 Uiso 0.75 1 calc R U P A 1
C48B C 0.6417(10) 0.7901(13) 0.9653(18) 0.054(5) Uani 0.25 1 d D U P A 2
H48C H 0.647128 0.753748 0.998827 0.064 Uiso 0.25 1 calc R U P A 2
H48D H 0.609914 0.805732 0.951827 0.064 Uiso 0.25 1 calc R U P A 2
C50B C 0.7194(12) 0.7881(16) 1.023(3) 0.066(7) Uani 0.25 1 d D U P A 2
H50C H 0.751765 0.804726 1.043164 0.079 Uiso 0.25 1 calc R U P A 2
H50D H 0.722964 0.755007 1.062857 0.079 Uiso 0.25 1 calc R U P A 2
C49B C 0.6834(8) 0.8323(11) 1.0237(17) 0.055(5) Uani 0.25 1 d D U P A 2
H49C H 0.688020 0.840130 1.086713 0.066 Uiso 0.25 1 calc R U P A 2
H49D H 0.681643 0.867726 0.990213 0.066 Uiso 0.25 1 calc R U P A 2
O2B O 0.6435(13) 0.7834(15) 0.888(2) 0.052(6) Uani 0.25 1 d . U P A 2
C51A C 0.6818(6) 0.7911(7) 0.9129(9) 0.071(3) Uani 0.75 1 d D U P A 1
H51A H 0.694488 0.824164 0.894930 0.086 Uiso 0.75 1 calc R U P A 1
H51B H 0.691874 0.756308 0.893855 0.086 Uiso 0.75 1 calc R U P A 1
C51B C 0.6943(14) 0.7739(17) 0.926(3) 0.061(7) Uani 0.25 1 d . U P A 2
H51C H 0.706656 0.797476 0.892166 0.073 Uiso 0.25 1 calc R U P A 2
H51D H 0.700203 0.733791 0.917543 0.073 Uiso 0.25 1 calc R U P A 2
C46 C 0.5597(4) 0.9332(3) 0.7625(7) 0.080(3) Uani 1 1 d . . . D 1
H46A H 0.546182 0.902138 0.781808 0.120 Uiso 1 1 calc R U . D 1
H46B H 0.537340 0.965379 0.742334 0.120 Uiso 1 1 calc R U . D 1
H46C H 0.591183 0.944495 0.815381 0.120 Uiso 1 1 calc R U . D 1
C47A C 0.5798(8) 0.9659(10) 0.6365(16) 0.081(7) Uani 0.6 1 d . . P D 1
H47A H 0.554335 0.994681 0.616161 0.122 Uiso 0.6 1 calc R U P D 1
H47B H 0.582231 0.952819 0.582368 0.122 Uiso 0.6 1 calc R U P D 1
H47C H 0.611022 0.982160 0.683183 0.122 Uiso 0.6 1 calc R U P D 1
C47B C 0.6014(12) 0.9559(17) 0.679(2) 0.091(13) Uani 0.4 1 d . . P D 2
H47D H 0.585476 0.992829 0.660315 0.136 Uiso 0.4 1 calc R U P D 2
H47E H 0.611422 0.943506 0.634716 0.136 Uiso 0.4 1 calc R U P D 2
H47F H 0.630120 0.958948 0.742027 0.136 Uiso 0.4 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 K1 4.4952(14) . ?
Sm1 P1 2.8783(17) . ?
Sm1 P1 2.9425(15) 2_656 ?
Sm1 P2 2.8557(10) . ?
Sm1 O1 2.500(4) . ?
Sm1 N1 2.373(4) . ?
Sm1 O2A 2.367(12) . ?
Sm1 N2 2.337(4) . ?
Sm1 O2B 2.53(3) . ?
K1 P1 3.182(2) 2_656 ?
K1 P1 3.182(2) . ?
K1 C26 3.060(5) . ?
K1 C26 3.060(5) 2_656 ?
K1 C28 3.131(6) 2_656 ?
K1 C28 3.132(6) . ?
K1 C25 3.124(5) . ?
K1 C25 3.124(5) 2_656 ?
K1 C24 3.209(5) 2_656 ?
K1 C24 3.209(5) . ?
K1 C27 3.085(6) 2_656 ?
K1 C27 3.085(6) . ?
P1 P1 2.220(3) 2_656 ?
P1 P2 2.166(3) . ?
O1 C13 1.407(6) . ?
O1 C1 1.389(6) . ?
N1 C2 1.388(7) . ?
N1 C24 1.414(6) . ?
O2A C48A 1.474(14) . ?
O2A C51A 1.385(17) . ?
N2 C12 1.379(7) . ?
N2 C36 1.432(8) . ?
C2 C1 1.398(7) . ?
C2 C3 1.396(8) . ?
C13 C8 1.373(7) . ?
C13 C12 1.387(8) . ?
C1 C6 1.366(7) . ?
C26 H26 0.9500 . ?
C26 C25 1.394(7) . ?
C26 C27 1.383(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(7) . ?
C28 C27 1.374(8) . ?
C25 C30 1.519(7) . ?
C25 C24 1.418(7) . ?
C8 C9 1.399(7) . ?
C8 C7 1.524(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(8) . ?
C37 C36 1.406(8) . ?
C37 C38 1.396(10) . ?
C37 C45 1.493(11) . ?
C12 C11 1.411(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.388(7) . ?
C5 C6 1.392(8) . ?
C4 C16 1.525(9) . ?
C30 H30 1.0000 . ?
C30 C32 1.516(8) . ?
C30 C31 1.516(7) . ?
C24 C29 1.408(7) . ?
C36 C41 1.406(9) . ?
C6 C7 1.521(7) . ?
C29 C33 1.513(8) . ?
C27 H27 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.382(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(9) . ?
C7 C14 1.535(7) . ?
C7 C15 1.540(8) . ?
C10 C20 1.538(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C35 1.516(8) . ?
C33 C34 1.515(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C42 1.514(9) . ?
C41 C40 1.384(9) . ?
C20 C22 1.509(9) . ?
C20 C23 1.526(10) . ?
C20 C21 1.534(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.370(12) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C45 H45 1.0000 . ?
C45 C46 1.524(11) . ?
C45 C47A 1.60(3) . ?
C45 C47B 1.50(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C42 1.520(10) . ?
C16 C17A 1.604(13) . ?
C16 C18A 1.513(13) . ?
C16 C19A 1.487(13) . ?
C16 C19B 1.630(19) . ?
C16 C17B 1.486(19) . ?
C16 C18B 1.446(17) . ?
C42 H42 1.0000 . ?
C42 C44 1.514(9) . ?
C53 H53 0.9500 . ?
C53 C52 1.377(9) . ?
C53 C54 1.369(11) . ?
C52 C57 1.377(11) . ?
C52 C58 1.478(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C39 1.355(11) . ?
C39 H39 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C57 H57 0.9500 . ?
C57 C56 1.368(12) . ?
C54 H54 0.9500 . ?
C54 C55 1.356(12) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C55 H55 0.9500 . ?
C55 C56 1.352(12) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C50A C49A 1.474(15) . ?
C50A C51A 1.546(16) . ?
C56 H56 0.9500 . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C49A C48A 1.480(14) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C48B C49B 1.550(18) . ?
C48B O2B 1.32(5) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C50B C49B 1.551(18) . ?
C50B C51B 1.43(5) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
O2B C51B 1.43(5) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 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
P1 Sm1 K1 44.89(3) 2_656 . ?
P1 Sm1 K1 44.78(3) . . ?
P1 Sm1 P1 44.83(6) . 2_656 ?
P2 Sm1 K1 78.95(5) . . ?
P2 Sm1 P1 44.38(5) . . ?
P2 Sm1 P1 43.83(5) . 2_656 ?
O1 Sm1 K1 128.68(8) . . ?
O1 Sm1 P1 150.16(8) . . ?
O1 Sm1 P1 159.79(9) . 2_656 ?
O1 Sm1 P2 151.79(9) . . ?
O1 Sm1 O2B 78.7(10) . . ?
N1 Sm1 K1 65.37(10) . . ?
N1 Sm1 P1 107.53(11) . . ?
N1 Sm1 P1 99.44(10) . 2_656 ?
N1 Sm1 P2 142.45(11) . . ?
N1 Sm1 O1 65.61(12) . . ?
N1 Sm1 O2B 92.2(9) . . ?
O2A Sm1 K1 121.5(3) . . ?
O2A Sm1 P1 87.9(3) . 2_656 ?
O2A Sm1 P1 127.2(3) . . ?
O2A Sm1 P2 87.2(3) . . ?
O2A Sm1 O1 82.2(3) . . ?
O2A Sm1 N1 101.2(3) . . ?
N2 Sm1 K1 132.74(12) . . ?
N2 Sm1 P1 134.12(12) . 2_656 ?
N2 Sm1 P1 98.21(12) . . ?
N2 Sm1 P2 91.89(12) . . ?
N2 Sm1 O1 65.75(14) . . ?
N2 Sm1 N1 120.54(15) . . ?
N2 Sm1 O2A 103.9(3) . . ?
N2 Sm1 O2B 109.5(9) . . ?
O2B Sm1 K1 117.3(9) . . ?
O2B Sm1 P1 131.1(10) . . ?
O2B Sm1 P2 94.1(10) . . ?
P1 K1 P1 40.84(6) 2_656 . ?
P1 K1 C24 86.75(10) 2_656 2_656 ?
P1 K1 C24 86.76(10) . . ?
P1 K1 C24 80.74(10) . 2_656 ?
P1 K1 C24 80.74(10) 2_656 . ?
C26 K1 P1 118.45(11) . . ?
C26 K1 P1 125.98(11) 2_656 . ?
C26 K1 P1 118.45(11) 2_656 2_656 ?
C26 K1 P1 125.98(11) . 2_656 ?
C26 K1 C26 110.8(2) 2_656 . ?
C26 K1 C28 45.24(16) 2_656 2_656 ?
C26 K1 C28 102.58(15) 2_656 . ?
C26 K1 C28 45.24(16) . . ?
C26 K1 C28 102.58(15) . 2_656 ?
C26 K1 C25 26.04(13) 2_656 2_656 ?
C26 K1 C25 26.04(13) . . ?
C26 K1 C25 136.84(14) . 2_656 ?
C26 K1 C25 136.84(14) 2_656 . ?
C26 K1 C24 146.64(14) 2_656 . ?
C26 K1 C24 45.29(13) 2_656 2_656 ?
C26 K1 C24 45.29(13) . . ?
C26 K1 C24 146.64(15) . 2_656 ?
C26 K1 C27 95.59(15) 2_656 . ?
C26 K1 C27 95.59(15) . 2_656 ?
C26 K1 C27 26.01(15) 2_656 2_656 ?
C26 K1 C27 26.01(15) . . ?
C28 K1 P1 127.33(11) . . ?
C28 K1 P1 127.33(11) 2_656 2_656 ?
C28 K1 P1 101.33(11) . 2_656 ?
C28 K1 P1 101.33(11) 2_656 . ?
C28 K1 C28 129.3(2) 2_656 . ?
C28 K1 C24 144.25(14) 2_656 . ?
C28 K1 C24 144.25(14) . 2_656 ?
C28 K1 C24 44.59(13) . . ?
C28 K1 C24 44.59(13) 2_656 2_656 ?
C25 K1 P1 93.80(10) 2_656 2_656 ?
C25 K1 P1 93.80(10) . . ?
C25 K1 P1 102.29(10) 2_656 . ?
C25 K1 P1 102.29(10) . 2_656 ?
C25 K1 C28 52.88(14) 2_656 2_656 ?
C25 K1 C28 118.42(14) 2_656 . ?
C25 K1 C28 118.42(14) . 2_656 ?
C25 K1 C28 52.88(14) . . ?
C25 K1 C25 162.87(19) 2_656 . ?
C25 K1 C24 159.17(14) 2_656 . ?
C25 K1 C24 25.83(13) . . ?
C25 K1 C24 25.83(13) 2_656 2_656 ?
C25 K1 C24 159.17(14) . 2_656 ?
C24 K1 C24 166.67(18) 2_656 . ?
C27 K1 P1 138.32(11) . . ?
C27 K1 P1 125.19(12) 2_656 . ?
C27 K1 P1 138.32(11) 2_656 2_656 ?
C27 K1 P1 125.19(12) . 2_656 ?
C27 K1 C28 25.53(16) 2_656 2_656 ?
C27 K1 C28 107.32(16) 2_656 . ?
C27 K1 C28 25.53(16) . . ?
C27 K1 C28 107.32(16) . 2_656 ?
C27 K1 C25 45.89(14) 2_656 2_656 ?
C27 K1 C25 45.89(14) . . ?
C27 K1 C25 119.07(15) 2_656 . ?
C27 K1 C25 119.07(15) . 2_656 ?
C27 K1 C24 52.60(14) 2_656 2_656 ?
C27 K1 C24 52.60(14) . . ?
C27 K1 C24 140.47(14) 2_656 . ?
C27 K1 C24 140.46(14) . 2_656 ?
C27 K1 C27 90.2(2) . 2_656 ?
Sm1 P1 Sm1 126.79(5) . 2_656 ?
Sm1 P1 K1 94.36(4) 2_656 . ?
Sm1 P1 K1 95.63(5) . . ?
P1 P1 Sm1 69.12(8) 2_656 . ?
P1 P1 Sm1 66.05(7) 2_656 2_656 ?
P1 P1 K1 69.58(3) 2_656 . ?
P2 P1 Sm1 67.26(4) . . ?
P2 P1 Sm1 65.95(4) . 2_656 ?
P2 P1 K1 128.74(7) . . ?
P2 P1 P1 59.16(5) . 2_656 ?
Sm1 P2 Sm1 131.36(9) 2_656 . ?
P1 P2 Sm1 68.36(6) . . ?
P1 P2 Sm1 68.36(6) 2_656 2_656 ?
P1 P2 Sm1 70.21(6) . 2_656 ?
P1 P2 Sm1 70.21(6) 2_656 . ?
P1 P2 P1 61.67(10) . 2_656 ?
C13 O1 Sm1 118.3(3) . . ?
C1 O1 Sm1 119.5(3) . . ?
C1 O1 C13 115.5(4) . . ?
C2 N1 Sm1 121.4(3) . . ?
C2 N1 C24 113.3(4) . . ?
C24 N1 Sm1 124.9(3) . . ?
C48A O2A Sm1 129.7(8) . . ?
C51A O2A Sm1 124.1(8) . . ?
C51A O2A C48A 104.3(9) . . ?
C12 N2 Sm1 123.0(4) . . ?
C12 N2 C36 114.4(4) . . ?
C36 N2 Sm1 122.4(3) . . ?
N1 C2 C1 119.3(5) . . ?
N1 C2 C3 125.7(5) . . ?
C3 C2 C1 114.9(5) . . ?
C8 C13 O1 120.4(5) . . ?
C8 C13 C12 125.3(5) . . ?
C12 C13 O1 114.2(4) . . ?
O1 C1 C2 114.0(5) . . ?
C6 C1 O1 121.1(4) . . ?
C6 C1 C2 124.8(5) . . ?
K1 C26 H26 113.4 . . ?
C25 C26 K1 79.5(3) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 K1 78.0(3) . . ?
C27 C26 H26 119.4 . . ?
C27 C26 C25 121.3(5) . . ?
K1 C28 H28 115.3 . . ?
C29 C28 K1 80.7(3) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 K1 75.3(3) . . ?
C27 C28 H28 119.1 . . ?
C27 C28 C29 121.9(5) . . ?
C26 C25 K1 74.4(3) . . ?
C26 C25 C30 119.5(5) . . ?
C26 C25 C24 118.5(5) . . ?
C30 C25 K1 115.7(3) . . ?
C24 C25 K1 80.4(3) . . ?
C24 C25 C30 121.9(4) . . ?
C13 C8 C9 116.9(5) . . ?
C13 C8 C7 118.9(5) . . ?
C9 C8 C7 124.1(5) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 C2 122.8(5) . . ?
C4 C3 H3 118.6 . . ?
C36 C37 C45 120.8(6) . . ?
C38 C37 C36 118.5(7) . . ?
C38 C37 C45 120.6(6) . . ?
N2 C12 C13 118.7(5) . . ?
N2 C12 C11 126.1(6) . . ?
C13 C12 C11 115.1(5) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(5) . . ?
C6 C5 H5 119.6 . . ?
C3 C4 C16 119.8(5) . . ?
C5 C4 C3 118.8(5) . . ?
C5 C4 C16 121.4(5) . . ?
C25 C30 H30 107.3 . . ?
C32 C30 C25 111.4(5) . . ?
C32 C30 H30 107.3 . . ?
C31 C30 C25 112.4(5) . . ?
C31 C30 H30 107.3 . . ?
C31 C30 C32 111.0(5) . . ?
N1 C24 K1 120.8(3) . . ?
N1 C24 C25 118.8(4) . . ?
C25 C24 K1 73.7(3) . . ?
C29 C24 K1 77.6(3) . . ?
C29 C24 N1 121.0(5) . . ?
C29 C24 C25 120.2(5) . . ?
C37 C36 N2 118.7(6) . . ?
C41 C36 N2 121.6(5) . . ?
C41 C36 C37 119.7(6) . . ?
C1 C6 C5 117.8(5) . . ?
C1 C6 C7 119.0(5) . . ?
C5 C6 C7 123.2(5) . . ?
C28 C29 K1 74.0(3) . . ?
C28 C29 C24 118.5(5) . . ?
C28 C29 C33 120.2(5) . . ?
C24 C29 K1 77.1(3) . . ?
C24 C29 C33 121.3(5) . . ?
C33 C29 K1 120.7(4) . . ?
K1 C27 H27 115.3 . . ?
C26 C27 K1 76.0(3) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 K1 79.1(3) . . ?
C28 C27 C26 119.6(5) . . ?
C28 C27 H27 120.2 . . ?
C12 C11 H11 119.1 . . ?
C10 C11 C12 121.7(6) . . ?
C10 C11 H11 119.1 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.9(5) . . ?
C10 C9 H9 119.6 . . ?
C8 C7 C14 112.4(4) . . ?
C8 C7 C15 107.7(5) . . ?
C6 C7 C8 107.8(4) . . ?
C6 C7 C14 112.0(5) . . ?
C6 C7 C15 109.0(4) . . ?
C14 C7 C15 107.7(5) . . ?
C11 C10 C20 120.8(6) . . ?
C9 C10 C11 120.0(5) . . ?
C9 C10 C20 119.2(5) . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C29 C33 H33 107.5 . . ?
C29 C33 C35 113.9(5) . . ?
C29 C33 C34 110.2(6) . . ?
C35 C33 H33 107.5 . . ?
C34 C33 H33 107.5 . . ?
C34 C33 C35 109.9(5) . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36 C41 C42 120.4(6) . . ?
C40 C41 C36 118.5(6) . . ?
C40 C41 C42 121.1(7) . . ?
C22 C20 C10 109.7(6) . . ?
C22 C20 C23 109.7(6) . . ?
C22 C20 C21 107.9(5) . . ?
C23 C20 C10 112.6(5) . . ?
C23 C20 C21 107.0(6) . . ?
C21 C20 C10 109.8(5) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.4(7) . . ?
C39 C38 H38 119.3 . . ?
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 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C45 H45 109.7 . . ?
C37 C45 C46 114.4(7) . . ?
C37 C45 C47A 102.2(9) . . ?
C37 C45 C47B 126.9(15) . . ?
C46 C45 H45 109.7 . . ?
C46 C45 C47A 110.9(10) . . ?
C47A C45 H45 109.7 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
C4 C16 C17A 108.0(6) . . ?
C4 C16 C19B 106.8(8) . . ?
C18A C16 C4 110.5(8) . . ?
C18A C16 C17A 106.9(7) . . ?
C19A C16 C4 114.5(7) . . ?
C19A C16 C17A 106.9(9) . . ?
C19A C16 C18A 109.8(8) . . ?
C17B C16 C4 109.7(9) . . ?
C17B C16 C19B 104.2(12) . . ?
C18B C16 C4 115.8(8) . . ?
C18B C16 C19B 106.5(12) . . ?
C18B C16 C17B 112.9(13) . . ?
C41 C42 C43 111.6(6) . . ?
C41 C42 H42 107.8 . . ?
C43 C42 H42 107.8 . . ?
C44 C42 C41 111.2(6) . . ?
C44 C42 C43 110.4(6) . . ?
C44 C42 H42 107.8 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C54 C53 C52 119.9(7) . . ?
C53 C52 C58 121.4(7) . . ?
C57 C52 C53 117.3(7) . . ?
C57 C52 C58 121.3(7) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C41 C40 H40 118.8 . . ?
C39 C40 C41 122.5(8) . . ?
C39 C40 H40 118.8 . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.4(7) . . ?
C40 C39 H39 120.3 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C52 C57 H57 118.8 . . ?
C56 C57 C52 122.3(8) . . ?
C56 C57 H57 118.8 . . ?
C53 C54 H54 119.2 . . ?
C55 C54 C53 121.7(8) . . ?
C55 C54 H54 119.2 . . ?
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 . . ?
C52 C58 H58A 109.5 . . ?
C52 C58 H58B 109.5 . . ?
C52 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C54 C55 H55 120.3 . . ?
C56 C55 C54 119.5(9) . . ?
C56 C55 H55 120.3 . . ?
H50A C50A H50B 108.7 . . ?
C49A C50A H50A 110.6 . . ?
C49A C50A H50B 110.6 . . ?
C49A C50A C51A 105.7(11) . . ?
C51A C50A H50A 110.6 . . ?
C51A C50A H50B 110.6 . . ?
C57 C56 H56 120.3 . . ?
C55 C56 C57 119.4(8) . . ?
C55 C56 H56 120.3 . . ?
C50A C49A H49A 111.5 . . ?
C50A C49A H49B 111.5 . . ?
C50A C49A C48A 101.2(9) . . ?
H49A C49A H49B 109.3 . . ?
C48A C49A H49A 111.5 . . ?
C48A C49A H49B 111.5 . . ?
C16 C17A H17A 109.5 . . ?
C16 C17A H17B 109.5 . . ?
C16 C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C16 C18A H18A 109.5 . . ?
C16 C18A H18B 109.5 . . ?
C16 C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C16 C19A H19A 109.5 . . ?
C16 C19A H19B 109.5 . . ?
C16 C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C16 C19B H19D 109.5 . . ?
C16 C19B H19E 109.5 . . ?
C16 C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C16 C17B H17D 109.5 . . ?
C16 C17B H17E 109.5 . . ?
C16 C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C16 C18B H18D 109.5 . . ?
C16 C18B H18E 109.5 . . ?
C16 C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
O2A C48A C49A 104.6(9) . . ?
O2A C48A H48A 110.8 . . ?
O2A C48A H48B 110.8 . . ?
C49A C48A H48A 110.8 . . ?
C49A C48A H48B 110.8 . . ?
H48A C48A H48B 108.9 . . ?
H48C C48B H48D 108.9 . . ?
C49B C48B H48C 110.9 . . ?
C49B C48B H48D 110.9 . . ?
O2B C48B H48C 110.9 . . ?
O2B C48B H48D 110.9 . . ?
O2B C48B C49B 104(2) . . ?
H50C C50B H50D 109.6 . . ?
C49B C50B H50C 111.9 . . ?
C49B C50B H50D 111.9 . . ?
C51B C50B H50C 111.9 . . ?
C51B C50B H50D 111.9 . . ?
C51B C50B C49B 99(3) . . ?
C48B C49B C50B 88(2) . . ?
C48B C49B H49C 114.0 . . ?
C48B C49B H49D 114.0 . . ?
C50B C49B H49C 114.0 . . ?
C50B C49B H49D 114.0 . . ?
H49C C49B H49D 111.2 . . ?
C48B O2B Sm1 127(2) . . ?
C48B O2B C51B 100(3) . . ?
C51B O2B Sm1 124(3) . . ?
O2A C51A C50A 106.4(11) . . ?
O2A C51A H51A 110.4 . . ?
O2A C51A H51B 110.4 . . ?
C50A C51A H51A 110.4 . . ?
C50A C51A H51B 110.4 . . ?
H51A C51A H51B 108.6 . . ?
C50B C51B H51C 109.8 . . ?
C50B C51B H51D 109.8 . . ?
O2B C51B C50B 109(4) . . ?
O2B C51B H51C 109.8 . . ?
O2B C51B H51D 109.8 . . ?
H51C C51B H51D 108.3 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47A H47A 109.5 . . ?
C45 C47A H47B 109.5 . . ?
C45 C47A H47C 109.5 . . ?
H47A C47A H47B 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C45 C47B H47D 109.5 . . ?
C45 C47B H47E 109.5 . . ?
C45 C47B H47F 109.5 . . ?
H47D C47B H47E 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 O1 C13 C8 179.7(4) . . . . ?
Sm1 O1 C13 C12 -2.5(5) . . . . ?
Sm1 O1 C1 C2 3.6(5) . . . . ?
Sm1 O1 C1 C6 -178.9(4) . . . . ?
Sm1 N1 C2 C1 -3.3(6) . . . . ?
Sm1 N1 C2 C3 179.7(4) . . . . ?
Sm1 N1 C24 K1 6.1(5) . . . . ?
Sm1 N1 C24 C25 93.6(5) . . . . ?
Sm1 N1 C24 C29 -87.7(6) . . . . ?
Sm1 O2A C48A C49A 122.7(9) . . . . ?
Sm1 O2A C51A C50A -139.9(10) . . . . ?
Sm1 N2 C12 C13 -0.5(7) . . . . ?
Sm1 N2 C12 C11 179.4(4) . . . . ?
Sm1 N2 C36 C37 87.9(6) . . . . ?
Sm1 N2 C36 C41 -91.0(6) . . . . ?
Sm1 O2B C51B C50B -162(3) . . . . ?
K1 C26 C25 C30 -111.1(5) . . . . ?
K1 C26 C25 C24 69.6(4) . . . . ?
K1 C26 C27 C28 -68.6(5) . . . . ?
K1 C28 C29 C24 -65.1(5) . . . . ?
K1 C28 C29 C33 116.5(5) . . . . ?
K1 C28 C27 C26 66.9(5) . . . . ?
K1 C25 C30 C32 -18.0(5) . . . . ?
K1 C25 C30 C31 -143.2(4) . . . . ?
K1 C25 C24 N1 -116.7(4) . . . . ?
K1 C25 C24 C29 64.6(5) . . . . ?
K1 C24 C29 C28 63.5(5) . . . . ?
K1 C24 C29 C33 -118.2(5) . . . . ?
K1 C29 C33 C35 51.2(6) . . . . ?
K1 C29 C33 C34 175.2(4) . . . . ?
O1 C13 C8 C9 176.8(4) . . . . ?
O1 C13 C8 C7 -5.1(7) . . . . ?
O1 C13 C12 N2 2.0(7) . . . . ?
O1 C13 C12 C11 -177.9(4) . . . . ?
O1 C1 C6 C5 -177.8(5) . . . . ?
O1 C1 C6 C7 3.2(7) . . . . ?
N1 C2 C1 O1 -0.4(7) . . . . ?
N1 C2 C1 C6 -177.7(5) . . . . ?
N1 C2 C3 C4 177.9(5) . . . . ?
N1 C24 C29 K1 118.7(5) . . . . ?
N1 C24 C29 C28 -177.8(5) . . . . ?
N1 C24 C29 C33 0.5(8) . . . . ?
N2 C12 C11 C10 -178.3(5) . . . . ?
N2 C36 C41 C42 -3.9(9) . . . . ?
N2 C36 C41 C40 178.2(6) . . . . ?
C2 N1 C24 K1 -166.5(3) . . . . ?
C2 N1 C24 C25 -79.0(6) . . . . ?
C2 N1 C24 C29 99.7(6) . . . . ?
C2 C1 C6 C5 -0.6(8) . . . . ?
C2 C1 C6 C7 -179.6(5) . . . . ?
C2 C3 C4 C5 -0.2(8) . . . . ?
C2 C3 C4 C16 -179.3(6) . . . . ?
C13 O1 C1 C2 -147.3(4) . . . . ?
C13 O1 C1 C6 30.1(6) . . . . ?
C13 C8 C9 C10 0.5(8) . . . . ?
C13 C8 C7 C6 34.8(6) . . . . ?
C13 C8 C7 C14 158.8(5) . . . . ?
C13 C8 C7 C15 -82.7(6) . . . . ?
C13 C12 C11 C10 1.6(8) . . . . ?
C1 O1 C13 C8 -29.0(6) . . . . ?
C1 O1 C13 C12 148.8(4) . . . . ?
C1 C2 C3 C4 0.8(8) . . . . ?
C1 C6 C7 C8 -34.0(6) . . . . ?
C1 C6 C7 C14 -158.2(5) . . . . ?
C1 C6 C7 C15 82.6(6) . . . . ?
C26 C25 C30 C32 68.0(6) . . . . ?
C26 C25 C30 C31 -57.3(7) . . . . ?
C26 C25 C24 K1 -66.3(4) . . . . ?
C26 C25 C24 N1 177.0(5) . . . . ?
C26 C25 C24 C29 -1.7(8) . . . . ?
C28 C29 C33 C35 -37.3(8) . . . . ?
C28 C29 C33 C34 86.7(7) . . . . ?
C25 C26 C27 K1 69.7(5) . . . . ?
C25 C26 C27 C28 1.1(9) . . . . ?
C25 C24 C29 K1 -62.6(5) . . . . ?
C25 C24 C29 C28 0.9(8) . . . . ?
C25 C24 C29 C33 179.1(5) . . . . ?
C8 C13 C12 N2 179.7(5) . . . . ?
C8 C13 C12 C11 -0.2(8) . . . . ?
C8 C9 C10 C11 0.9(9) . . . . ?
C8 C9 C10 C20 -178.6(5) . . . . ?
C3 C2 C1 O1 177.0(4) . . . . ?
C3 C2 C1 C6 -0.4(8) . . . . ?
C3 C4 C16 C17A 58.4(8) . . . . ?
C3 C4 C16 C18A -58.2(9) . . . . ?
C3 C4 C16 C19A 177.3(9) . . . . ?
C3 C4 C16 C19B -123.0(9) . . . . ?
C3 C4 C16 C17B 124.6(11) . . . . ?
C3 C4 C16 C18B -4.6(14) . . . . ?
C37 C36 C41 C42 177.3(6) . . . . ?
C37 C36 C41 C40 -0.6(9) . . . . ?
C37 C38 C39 C40 0.7(12) . . . . ?
C12 N2 C36 C37 -86.3(6) . . . . ?
C12 N2 C36 C41 94.9(6) . . . . ?
C12 C13 C8 C9 -0.8(8) . . . . ?
C12 C13 C8 C7 177.2(5) . . . . ?
C12 C11 C10 C9 -1.9(9) . . . . ?
C12 C11 C10 C20 177.5(5) . . . . ?
C5 C4 C16 C17A -120.7(7) . . . . ?
C5 C4 C16 C18A 122.7(7) . . . . ?
C5 C4 C16 C19A -1.8(11) . . . . ?
C5 C4 C16 C19B 57.8(10) . . . . ?
C5 C4 C16 C17B -54.6(12) . . . . ?
C5 C4 C16 C18B 176.3(12) . . . . ?
C5 C6 C7 C8 147.0(5) . . . . ?
C5 C6 C7 C14 22.8(7) . . . . ?
C5 C6 C7 C15 -96.3(6) . . . . ?
C4 C5 C6 C1 1.3(8) . . . . ?
C4 C5 C6 C7 -179.8(5) . . . . ?
C30 C25 C24 K1 114.4(5) . . . . ?
C30 C25 C24 N1 -2.3(8) . . . . ?
C30 C25 C24 C29 179.0(5) . . . . ?
C24 N1 C2 C1 169.6(5) . . . . ?
C24 N1 C2 C3 -7.5(7) . . . . ?
C24 C25 C30 C32 -112.8(6) . . . . ?
C24 C25 C30 C31 122.0(6) . . . . ?
C24 C29 C33 C35 144.4(6) . . . . ?
C24 C29 C33 C34 -91.5(7) . . . . ?
C36 N2 C12 C13 173.6(5) . . . . ?
C36 N2 C12 C11 -6.5(8) . . . . ?
C36 C37 C38 C39 -1.6(10) . . . . ?
C36 C37 C45 C46 -125.8(7) . . . . ?
C36 C37 C45 C47A 114.3(12) . . . . ?
C36 C37 C45 C47B 101(2) . . . . ?
C36 C41 C42 C43 135.7(6) . . . . ?
C36 C41 C42 C44 -100.6(7) . . . . ?
C36 C41 C40 C39 -0.2(11) . . . . ?
C6 C5 C4 C3 -0.9(8) . . . . ?
C6 C5 C4 C16 178.3(5) . . . . ?
C29 C28 C27 K1 -69.0(5) . . . . ?
C29 C28 C27 C26 -2.0(9) . . . . ?
C27 C26 C25 K1 -68.9(5) . . . . ?
C27 C26 C25 C30 180.0(5) . . . . ?
C27 C26 C25 C24 0.7(8) . . . . ?
C27 C28 C29 K1 66.2(5) . . . . ?
C27 C28 C29 C24 1.0(9) . . . . ?
C27 C28 C29 C33 -177.3(5) . . . . ?
C11 C10 C20 C22 110.2(7) . . . . ?
C11 C10 C20 C23 -12.2(9) . . . . ?
C11 C10 C20 C21 -131.3(6) . . . . ?
C9 C8 C7 C6 -147.3(5) . . . . ?
C9 C8 C7 C14 -23.4(7) . . . . ?
C9 C8 C7 C15 95.2(6) . . . . ?
C9 C10 C20 C22 -70.4(7) . . . . ?
C9 C10 C20 C23 167.2(6) . . . . ?
C9 C10 C20 C21 48.1(8) . . . . ?
C7 C8 C9 C10 -177.5(5) . . . . ?
C41 C40 C39 C38 0.2(12) . . . . ?
C38 C37 C36 N2 -177.4(5) . . . . ?
C38 C37 C36 C41 1.5(9) . . . . ?
C38 C37 C45 C46 55.9(9) . . . . ?
C38 C37 C45 C47A -64.1(13) . . . . ?
C38 C37 C45 C47B -77(2) . . . . ?
C45 C37 C36 N2 4.3(9) . . . . ?
C45 C37 C36 C41 -176.9(6) . . . . ?
C45 C37 C38 C39 176.8(7) . . . . ?
C42 C41 C40 C39 -178.2(7) . . . . ?
C53 C52 C57 C56 0.1(11) . . . . ?
C53 C54 C55 C56 1.4(12) . . . . ?
C52 C53 C54 C55 -0.8(11) . . . . ?
C52 C57 C56 C55 0.6(12) . . . . ?
C40 C41 C42 C43 -46.5(8) . . . . ?
C40 C41 C42 C44 77.3(9) . . . . ?
C54 C53 C52 C57 0.0(10) . . . . ?
C54 C53 C52 C58 -180.0(7) . . . . ?
C54 C55 C56 C57 -1.3(12) . . . . ?
C58 C52 C57 C56 -179.9(7) . . . . ?
C50A C49A C48A O2A 39.5(12) . . . . ?
C49A C50A C51A O2A -1.4(16) . . . . ?
C48A O2A C51A C50A 25.9(14) . . . . ?
C48B O2B C51B C50B -12(4) . . . . ?
C49B C48B O2B Sm1 -163(2) . . . . ?
C49B C48B O2B C51B 48(3) . . . . ?
C49B C50B C51B O2B -27(4) . . . . ?
O2B C48B C49B C50B -61(3) . . . . ?
C51A O2A C48A C49A -42.0(12) . . . . ?
C51A C50A C49A C48A -23.2(13) . . . . ?
C51B C50B C49B C48B 47(3) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in mineral oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ah156_2
_database_code_depnum_ccdc_archive 'CCDC 2224077'
loop_
_audit_author_name
_audit_author_address
'Luca Muenzfeld'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;
_audit_creation_date             2022-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C102 H140 Dy2 K N4 O4 P3, 2(C7 H8)'
_chemical_formula_sum            'C116 H156 Dy2 K N4 O4 P3'
_chemical_formula_weight         2127.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.3677(14)
_cell_length_b                   23.7878(15)
_cell_length_c                   16.3094(7)
_cell_angle_alpha                90
_cell_angle_beta                 119.275(3)
_cell_angle_gamma                90
_cell_volume                     10615.3(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36883
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.40
_cell_measurement_theta_min      2.09
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.534
_exptl_absorpt_correction_T_max  0.8535
_exptl_absorpt_correction_T_min  0.5359
_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    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4432
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0690
1 0 0 0.0450
6 1 -5 0.0580
-5 -1 5 0.0840
0 -1 0 0.0410
1 7 0 0.0160

_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.057
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.767
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33310
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.767
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.803
_diffrn_reflns_theta_min         2.092
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.767
_diffrn_measurement_details      
;
 345 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10025
_reflns_number_total             13913
_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 1.34.0.0 (STOE, 2019)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)
;
_computing_data_reduction        
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.381
_refine_diff_density_min         -1.838
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         13913
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0533P)²+33.5553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1125
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C43-C42 \\sim C44A-C42
 with sigma of 0.1
 C44A-C42 \\sim C43-C42
 with sigma of 0.01
 C42-C44B \\sim C43-C42
 with sigma of 0.01
3. Rigid bond restraints
 P2, P1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C48B \\sim C49B \\sim C50B \\sim C51B: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
C44A \\sim C42: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
5. Others
 Fixed Sof: H42(0.5) H42A(0.5) C51A(0.7) H51A(0.7) H51B(0.7) C50A(0.7)
 H50A(0.7) H50B(0.7) C48A(0.7) H48A(0.7) H48B(0.7) C49A(0.7) H49A(0.7)
 H49B(0.7) C44B(0.5) H44A(0.5) H44B(0.5) H44C(0.5) C17A(0.6) H17A(0.6)
 H17B(0.6) H17C(0.6) C18A(0.6) H18A(0.6) H18B(0.6) H18C(0.6) C19A(0.6)
 H19A(0.6) H19B(0.6) H19C(0.6) C18B(0.4) H18D(0.4) H18E(0.4) H18F(0.4)
 C17B(0.4) H17D(0.4) H17E(0.4) H17F(0.4) C19B(0.4) H19D(0.4) H19E(0.4)
 H19F(0.4) C49B(0.3) H49C(0.3) H49D(0.3) C48B(0.3) H48C(0.3) H48D(0.3)
 C51B(0.3) H51C(0.3) H51D(0.3) C50B(0.3) H50C(0.3) H50D(0.3) C44A(0.5)
 H44D(0.5) H44E(0.5) H44F(0.5)
6.a Ternary CH refined with riding coordinates:
 C30(H30), C33(H33), C42(H42), C42(H42A), C45(H45)
6.b Secondary CH2 refined with riding coordinates:
 C51A(H51A,H51B), C50A(H50A,H50B), C48A(H48A,H48B), C49A(H49A,H49B), C49B(H49C,
 H49D), C48B(H48C,H48D), C51B(H51C,H51D), C50B(H50C,H50D)
6.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C5(H5), C28(H28), C3(H3), C27(H27), C11(H11), C9(H9), C38(H38),
 C39(H39), C40(H40), C53(H53), C56(H56), C57(H57), C55(H55), C54(H54)
6.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C35(H35A,H35B,H35C), C15(H15A,H15B,H15C), C31(H31A,H31B,
 H31C), C46(H46A,H46B,H46C), C32(H32A,H32B,H32C), C22(H22A,H22B,H22C), C21(H21A,
 H21B,H21C), C47(H47A,H47B,H47C), C43(H43A,H43B,H43C), C34(H34A,H34B,H34C),
 C23(H23A,H23B,H23C), C58(H58A,H58B,H58C), C44B(H44A,H44B,H44C), C17A(H17A,H17B,
 H17C), C18A(H18A,H18B,H18C), C19A(H19A,H19B,H19C), C18B(H18D,H18E,H18F),
 C17B(H17D,H17E,H17F), C19B(H19D,H19E,H19F), C44A(H44D,H44E,H44F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.57665(2) 0.74171(2) 0.73381(2) 0.02161(6) Uani 1 1 d . . . . .
K1 K 0.500000 0.58747(5) 0.750000 0.0349(3) Uani 1 2 d S T P . .
P1 P 0.47809(4) 0.71329(5) 0.67186(7) 0.0284(2) Uani 1 1 d . U . . .
P2 P 0.500000 0.79113(7) 0.750000 0.0465(4) Uani 1 2 d S TU P . .
O1 O 0.64630(9) 0.74945(10) 0.70616(17) 0.0223(5) Uani 1 1 d . . . . .
O2 O 0.63271(12) 0.78941(13) 0.8714(2) 0.0394(7) Uani 1 1 d . . . . .
N1 N 0.61951(11) 0.65751(12) 0.7592(2) 0.0220(6) Uani 1 1 d . . . . .
N2 N 0.56284(12) 0.80162(13) 0.6135(2) 0.0243(6) Uani 1 1 d . . . . .
C1 C 0.67667(13) 0.70280(16) 0.7234(2) 0.0230(7) Uani 1 1 d . . . . .
C2 C 0.66132(13) 0.65482(15) 0.7501(2) 0.0216(7) Uani 1 1 d . . . . .
C13 C 0.64255(14) 0.78543(15) 0.6348(3) 0.0239(7) Uani 1 1 d . . . . .
C8 C 0.68054(14) 0.79120(15) 0.6159(3) 0.0243(8) Uani 1 1 d . . . . .
C37 C 0.52075(18) 0.89038(17) 0.6010(3) 0.0372(10) Uani 1 1 d . . . . .
C26 C 0.56571(15) 0.51420(16) 0.7068(3) 0.0285(8) Uani 1 1 d . . . . .
H26 H 0.548663 0.490045 0.654277 0.034 Uiso 1 1 calc R . . . .
C5 C 0.74314(13) 0.65637(17) 0.7238(3) 0.0270(8) Uani 1 1 d . . . . .
H5 H 0.771019 0.656889 0.715306 0.032 Uiso 1 1 calc R . . . .
C24 C 0.60416(13) 0.60362(15) 0.7719(3) 0.0222(7) Uani 1 1 d . . . . .
C6 C 0.71634(13) 0.70516(16) 0.7090(2) 0.0231(7) Uani 1 1 d . . . . .
C25 C 0.57825(13) 0.56825(15) 0.6933(3) 0.0236(7) Uani 1 1 d . . . . .
C12 C 0.59765(15) 0.81207(16) 0.5860(3) 0.0269(8) Uani 1 1 d . . . . .
C28 C 0.60220(14) 0.53014(17) 0.8715(3) 0.0292(8) Uani 1 1 d . . . . .
H28 H 0.610039 0.516863 0.932184 0.035 Uiso 1 1 calc R . . . .
C29 C 0.61591(14) 0.58453(16) 0.8621(3) 0.0243(7) Uani 1 1 d . . . . .
C36 C 0.52035(15) 0.83614(16) 0.5663(3) 0.0290(8) Uani 1 1 d . . . . .
C3 C 0.68968(13) 0.60658(16) 0.7633(3) 0.0248(7) Uani 1 1 d . . . . .
H3 H 0.680699 0.572632 0.781641 0.030 Uiso 1 1 calc R . . . .
C4 C 0.73023(14) 0.60651(17) 0.7508(3) 0.0266(8) Uani 1 1 d . . . . .
C27 C 0.57771(15) 0.49527(17) 0.7955(3) 0.0324(9) Uani 1 1 d . . . . .
H27 H 0.569067 0.458284 0.803894 0.039 Uiso 1 1 calc R . . . .
C30 C 0.56461(15) 0.58746(17) 0.5943(3) 0.0279(8) Uani 1 1 d . . . . .
H30 H 0.579214 0.625550 0.599523 0.033 Uiso 1 1 calc R . . . .
C7 C 0.72840(14) 0.76063(17) 0.6785(3) 0.0259(7) Uani 1 1 d . . . . .
C11 C 0.59177(16) 0.84712(16) 0.5124(3) 0.0303(8) Uani 1 1 d . . . . .
H11 H 0.561970 0.867103 0.477801 0.036 Uiso 1 1 calc R . . . .
C9 C 0.67219(15) 0.82593(17) 0.5406(3) 0.0293(8) Uani 1 1 d . . . . .
H9 H 0.697379 0.830718 0.524831 0.035 Uiso 1 1 calc R . . . .
C41 C 0.47854(17) 0.81647(18) 0.4856(3) 0.0349(9) Uani 1 1 d . . . . .
C14 C 0.75820(15) 0.75196(17) 0.6281(3) 0.0314(9) Uani 1 1 d . . . . .
H14A H 0.765167 0.788508 0.609544 0.047 Uiso 1 1 calc GR . . . .
H14B H 0.739514 0.728747 0.572051 0.047 Uiso 1 1 calc GR . . . .
H14C H 0.788999 0.733051 0.670522 0.047 Uiso 1 1 calc GR . . . .
C10 C 0.62841(16) 0.85347(17) 0.4886(3) 0.0314(9) Uani 1 1 d . . . . .
C35 C 0.62997(17) 0.6144(2) 1.0227(3) 0.0386(10) Uani 1 1 d . . . . .
H35A H 0.594636 0.620219 0.994517 0.058 Uiso 1 1 calc GR . . . .
H35B H 0.647231 0.642161 1.072594 0.058 Uiso 1 1 calc GR . . . .
H35C H 0.638286 0.576454 1.049392 0.058 Uiso 1 1 calc GR . . . .
C33 C 0.64499(16) 0.62106(18) 0.9483(3) 0.0336(9) Uani 1 1 d . . . . .
H33 H 0.639307 0.661164 0.927220 0.040 Uiso 1 1 calc R . . . .
C38 C 0.4783(2) 0.9230(2) 0.5551(4) 0.0479(13) Uani 1 1 d . . . . .
H38 H 0.477791 0.959416 0.578542 0.057 Uiso 1 1 calc R . . . .
C15 C 0.75861(17) 0.7981(2) 0.7657(3) 0.0383(10) Uani 1 1 d . . . . .
H15A H 0.789814 0.779723 0.807203 0.057 Uiso 1 1 calc GR . . . .
H15B H 0.740355 0.803829 0.799510 0.057 Uiso 1 1 calc GR . . . .
H15C H 0.764774 0.834578 0.745414 0.057 Uiso 1 1 calc GR . . . .
C42 C 0.5664(2) 0.9138(2) 0.6832(4) 0.0515(13) Uani 1 1 d D U . . .
H42 H 0.589039 0.880938 0.708639 0.062 Uiso 0.5 1 calc R . . A 1
H42A H 0.593631 0.885854 0.705526 0.062 Uiso 0.5 1 calc R . . B 2
C31 C 0.50953(16) 0.5931(2) 0.5333(3) 0.0381(10) Uani 1 1 d . . . . .
H31A H 0.501844 0.606873 0.470872 0.057 Uiso 1 1 calc GR . . . .
H31B H 0.497122 0.619788 0.562403 0.057 Uiso 1 1 calc GR . . . .
H31C H 0.494124 0.556386 0.527156 0.057 Uiso 1 1 calc GR . . . .
C46 C 0.4316(2) 0.7269(2) 0.4141(3) 0.0495(12) Uani 1 1 d . . . . .
H46A H 0.426648 0.722336 0.468578 0.074 Uiso 1 1 calc GR . . . .
H46B H 0.434423 0.689827 0.390979 0.074 Uiso 1 1 calc GR . . . .
H46C H 0.403657 0.747024 0.364227 0.074 Uiso 1 1 calc GR . . . .
C20 C 0.62064(17) 0.8904(2) 0.4048(3) 0.0381(10) Uani 1 1 d . . . . .
C45 C 0.47848(18) 0.7606(2) 0.4429(3) 0.0420(10) Uani 1 1 d . . . . .
H45 H 0.506462 0.738162 0.491279 0.050 Uiso 1 1 calc R . . . .
C32 C 0.58535(18) 0.54874(19) 0.5483(3) 0.0390(10) Uani 1 1 d . . . . .
H32A H 0.571242 0.511121 0.541299 0.059 Uiso 1 1 calc GR . . . .
H32B H 0.620946 0.546581 0.587773 0.059 Uiso 1 1 calc GR . . . .
H32C H 0.577254 0.563571 0.486338 0.059 Uiso 1 1 calc GR . . . .
C39 C 0.4376(2) 0.9036(2) 0.4770(4) 0.0499(13) Uani 1 1 d . . . . .
H39 H 0.409243 0.926448 0.446861 0.060 Uiso 1 1 calc R . . . .
C22 C 0.6520(2) 0.94201(19) 0.4403(4) 0.0465(12) Uani 1 1 d . . . . .
H22A H 0.686141 0.930886 0.480832 0.070 Uiso 1 1 calc GR . . . .
H22B H 0.641096 0.965105 0.476236 0.070 Uiso 1 1 calc GR . . . .
H22C H 0.649344 0.963727 0.386871 0.070 Uiso 1 1 calc GR . . . .
C40 C 0.4378(2) 0.8516(2) 0.4425(3) 0.0493(12) Uani 1 1 d . . . . .
H40 H 0.409526 0.838899 0.387746 0.059 Uiso 1 1 calc R . . . .
C16 C 0.75885(15) 0.5520(2) 0.7644(3) 0.0372(10) Uani 1 1 d . . . . .
C21 C 0.6352(2) 0.8567(2) 0.3425(3) 0.0448(11) Uani 1 1 d . . . . .
H21A H 0.628243 0.878814 0.286647 0.067 Uiso 1 1 calc GR . . . .
H21B H 0.616512 0.821591 0.323310 0.067 Uiso 1 1 calc GR . . . .
H21C H 0.670210 0.848120 0.377760 0.067 Uiso 1 1 calc GR . . . .
C47 C 0.4858(2) 0.7664(3) 0.3576(4) 0.0536(13) Uani 1 1 d . . . . .
H47A H 0.458775 0.788175 0.308875 0.080 Uiso 1 1 calc GR . . . .
H47B H 0.486491 0.728945 0.333186 0.080 Uiso 1 1 calc GR . . . .
H47C H 0.516740 0.785680 0.375972 0.080 Uiso 1 1 calc GR . . . .
C43 C 0.5591(2) 0.9331(2) 0.7645(4) 0.0602(15) Uani 1 1 d D . . . .
H43A H 0.535338 0.963897 0.743474 0.090 Uiso 1 1 calc GR . . . .
H43B H 0.590348 0.946181 0.816268 0.090 Uiso 1 1 calc GR . . . .
H43C H 0.546972 0.901639 0.786065 0.090 Uiso 1 1 calc GR . . . .
C51A C 0.6838(2) 0.7822(3) 0.9131(4) 0.0355(14) Uani 0.7 1 d . . . C 1
H51A H 0.698045 0.810648 0.889195 0.043 Uiso 0.7 1 calc R . . C 1
H51B H 0.691642 0.744289 0.898998 0.043 Uiso 0.7 1 calc R . . C 1
C34 C 0.69903(18) 0.6094(3) 0.9901(4) 0.0576(15) Uani 1 1 d . . . . .
H34A H 0.705645 0.570064 1.010523 0.086 Uiso 1 1 calc GR . . . .
H34B H 0.717448 0.634106 1.044232 0.086 Uiso 1 1 calc GR . . . .
H34C H 0.709027 0.616354 0.942727 0.086 Uiso 1 1 calc GR . . . .
C23 C 0.56727(19) 0.9075(2) 0.3427(4) 0.0548(15) Uani 1 1 d . . . . .
H23A H 0.556964 0.931533 0.378658 0.082 Uiso 1 1 calc GR . . . .
H23B H 0.546732 0.873806 0.321659 0.082 Uiso 1 1 calc GR . . . .
H23C H 0.563895 0.928249 0.287864 0.082 Uiso 1 1 calc GR . . . .
C52 C 0.63091(19) 0.6547(2) 0.4142(3) 0.0448(11) Uani 1 1 d . . . . .
C53 C 0.6695(2) 0.6215(2) 0.4737(4) 0.0554(14) Uani 1 1 d . . . . .
H53 H 0.677661 0.618755 0.537828 0.066 Uiso 1 1 calc R . . . .
C56 C 0.6472(2) 0.6279(2) 0.2921(4) 0.0573(14) Uani 1 1 d . . . . .
H56 H 0.639073 0.630080 0.227952 0.069 Uiso 1 1 calc R . . . .
C50A C 0.7035(2) 0.7892(3) 1.0169(4) 0.0409(15) Uani 0.7 1 d . . . C 1
H50A H 0.724595 0.822972 1.040316 0.049 Uiso 0.7 1 calc R . . C 1
H50B H 0.722865 0.755888 1.051600 0.049 Uiso 0.7 1 calc R . . C 1
C48A C 0.6201(3) 0.8198(3) 0.9368(5) 0.0369(15) Uani 0.7 1 d . . . C 1
H48A H 0.586418 0.811334 0.923338 0.044 Uiso 0.7 1 calc R . . C 1
H48B H 0.623998 0.861009 0.934266 0.044 Uiso 0.7 1 calc R . . C 1
C57 C 0.6203(2) 0.6569(2) 0.3218(3) 0.0480(12) Uani 1 1 d . . . . .
H57 H 0.593605 0.679105 0.278280 0.058 Uiso 1 1 calc R . . . .
C58 C 0.6017(3) 0.6867(3) 0.4469(4) 0.0668(17) Uani 1 1 d . . . . .
H58A H 0.613261 0.678250 0.513346 0.100 Uiso 1 1 calc GR . . . .
H58B H 0.567195 0.675943 0.409653 0.100 Uiso 1 1 calc GR . . . .
H58C H 0.605107 0.727015 0.439479 0.100 Uiso 1 1 calc GR . . . .
C49A C 0.6574(3) 0.7958(4) 1.0291(5) 0.0460(17) Uani 0.7 1 d . . . C 1
H49A H 0.646604 0.759028 1.040908 0.055 Uiso 0.7 1 calc R . . C 1
H49B H 0.663823 0.821676 1.081511 0.055 Uiso 0.7 1 calc R . . C 1
C55 C 0.6855(2) 0.5956(3) 0.3520(5) 0.0663(17) Uani 1 1 d . . . . .
H55 H 0.704374 0.575618 0.330409 0.080 Uiso 1 1 calc R . . . .
C54 C 0.6965(2) 0.5924(3) 0.4433(5) 0.0685(18) Uani 1 1 d . . . . .
H54 H 0.723073 0.569795 0.486106 0.082 Uiso 1 1 calc R . . . .
C44B C 0.5774(5) 0.9648(8) 0.6381(14) 0.064(5) Uani 0.5 1 d D . . D 2
H44A H 0.581538 0.952102 0.585282 0.097 Uiso 0.5 1 calc GR . . D 2
H44B H 0.607455 0.983203 0.685023 0.097 Uiso 0.5 1 calc GR . . D 2
H44C H 0.550173 0.991495 0.615435 0.097 Uiso 0.5 1 calc GR . . D 2
C17A C 0.7230(3) 0.5063(3) 0.6961(6) 0.0363(17) Uani 0.6 1 d . . . E 1
H17A H 0.740200 0.470222 0.708017 0.054 Uiso 0.6 1 calc GR . . E 1
H17B H 0.711544 0.517728 0.630907 0.054 Uiso 0.6 1 calc GR . . E 1
H17C H 0.695044 0.502293 0.706796 0.054 Uiso 0.6 1 calc GR . . E 1
C18A C 0.7782(3) 0.5299(4) 0.8628(6) 0.051(2) Uani 0.6 1 d . . . E 1
H18A H 0.800666 0.557513 0.907905 0.077 Uiso 0.6 1 calc GR . . E 1
H18B H 0.795717 0.494557 0.869668 0.077 Uiso 0.6 1 calc GR . . E 1
H18C H 0.750983 0.523287 0.874926 0.077 Uiso 0.6 1 calc GR . . E 1
C19A C 0.7998(3) 0.5577(4) 0.7422(8) 0.055(3) Uani 0.6 1 d . . . E 1
H19A H 0.786707 0.570667 0.677216 0.083 Uiso 0.6 1 calc GR . . E 1
H19B H 0.815758 0.521198 0.749781 0.083 Uiso 0.6 1 calc GR . . E 1
H19C H 0.823694 0.585065 0.785056 0.083 Uiso 0.6 1 calc GR . . E 1
C18B C 0.8147(5) 0.5639(6) 0.8420(11) 0.056(3) Uani 0.4 1 d . . . E 2
H18D H 0.826606 0.597033 0.823634 0.084 Uiso 0.4 1 calc GR . . E 2
H18E H 0.834750 0.531241 0.846571 0.084 Uiso 0.4 1 calc GR . . E 2
H18F H 0.816681 0.570698 0.903044 0.084 Uiso 0.4 1 calc GR . . E 2
C17B C 0.7436(5) 0.5044(6) 0.8014(13) 0.061(4) Uani 0.4 1 d . . . E 2
H17D H 0.746775 0.514531 0.862302 0.091 Uiso 0.4 1 calc GR . . E 2
H17E H 0.764440 0.471814 0.809143 0.091 Uiso 0.4 1 calc GR . . E 2
H17F H 0.709506 0.494909 0.757252 0.091 Uiso 0.4 1 calc GR . . E 2
C19B C 0.7613(6) 0.5377(5) 0.6778(11) 0.057(4) Uani 0.4 1 d . . . E 2
H19D H 0.782296 0.504736 0.689907 0.085 Uiso 0.4 1 calc GR . . E 2
H19E H 0.774823 0.569597 0.660044 0.085 Uiso 0.4 1 calc GR . . E 2
H19F H 0.728374 0.529320 0.626585 0.085 Uiso 0.4 1 calc GR . . E 2
C49B C 0.6805(7) 0.8287(9) 1.0218(11) 0.055(4) Uani 0.3 1 d . U . C 2
H49C H 0.711248 0.806991 1.046731 0.066 Uiso 0.3 1 calc R . . C 2
H49D H 0.678241 0.846784 1.074274 0.066 Uiso 0.3 1 calc R . . C 2
C48B C 0.6379(9) 0.7945(12) 0.9636(15) 0.063(5) Uani 0.3 1 d . U . C 2
H48C H 0.641709 0.756803 0.992073 0.075 Uiso 0.3 1 calc R . . C 2
H48D H 0.608299 0.812233 0.959324 0.075 Uiso 0.3 1 calc R . . C 2
C51B C 0.6725(9) 0.8243(13) 0.8799(17) 0.084(5) Uani 0.3 1 d . U . C 2
H51C H 0.665088 0.840937 0.818658 0.101 Uiso 0.3 1 calc R . . C 2
H51D H 0.703454 0.802847 0.905457 0.101 Uiso 0.3 1 calc R . . C 2
C50B C 0.6751(9) 0.8695(12) 0.9491(16) 0.084(5) Uani 0.3 1 d . U . C 2
H50C H 0.703747 0.894581 0.970248 0.100 Uiso 0.3 1 calc R . . C 2
H50D H 0.644697 0.892007 0.924672 0.100 Uiso 0.3 1 calc R . . C 2
C44A C 0.5965(6) 0.9593(7) 0.6678(15) 0.067(5) Uani 0.5 1 d D U . D 1
H44D H 0.603467 0.947324 0.618131 0.101 Uiso 0.5 1 calc GR . . D 1
H44E H 0.627278 0.965146 0.726297 0.101 Uiso 0.5 1 calc GR . . D 1
H44F H 0.577921 0.994541 0.649322 0.101 Uiso 0.5 1 calc GR . . D 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 P1 2.8251(11) . ?
Dy1 P1 2.8908(10) 2_656 ?
Dy1 P2 2.8025(8) . ?
Dy1 O1 2.444(2) . ?
Dy1 O2 2.358(3) . ?
Dy1 N1 2.334(3) . ?
Dy1 N2 2.289(3) . ?
K1 K1 0.000(3) 2_656 ?
K1 P1 3.1934(16) . ?
K1 C26 3.033(4) . ?
K1 C26 3.033(4) 2_656 ?
K1 C24 3.132(3) . ?
K1 C24 3.131(3) 2_656 ?
K1 C25 3.051(3) . ?
K1 C25 3.051(3) 2_656 ?
K1 C28 3.138(4) . ?
K1 C29 3.173(4) . ?
K1 C29 3.173(4) 2_656 ?
K1 C27 3.088(4) . ?
K1 C27 3.088(4) 2_656 ?
P1 P1 2.227(2) 2_656 ?
P1 P2 2.1608(18) . ?
O1 C1 1.399(5) . ?
O1 C13 1.403(4) . ?
O2 C51A 1.413(7) . ?
O2 C48A 1.493(7) . ?
O2 C48B 1.44(2) . ?
O2 C51B 1.45(2) . ?
N1 C2 1.391(4) . ?
N1 C24 1.420(4) . ?
N2 C12 1.390(5) . ?
N2 C36 1.428(5) . ?
C1 C2 1.390(5) . ?
C1 C6 1.375(5) . ?
C2 C3 1.402(5) . ?
C13 C8 1.375(5) . ?
C13 C12 1.386(6) . ?
C8 C7 1.525(6) . ?
C8 C9 1.394(5) . ?
C37 C36 1.406(6) . ?
C37 C38 1.399(7) . ?
C37 C42 1.511(7) . ?
C26 H26 0.9500 . ?
C26 C25 1.393(5) . ?
C26 C27 1.379(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(6) . ?
C5 C4 1.393(5) . ?
C24 C25 1.412(5) . ?
C24 C29 1.406(5) . ?
C6 C7 1.522(5) . ?
C25 C30 1.524(5) . ?
C12 C11 1.398(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.395(5) . ?
C28 C27 1.372(6) . ?
C29 C33 1.519(6) . ?
C36 C41 1.408(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(5) . ?
C4 C16 1.530(6) . ?
C27 H27 0.9500 . ?
C30 H30 1.0000 . ?
C30 C31 1.520(6) . ?
C30 C32 1.520(5) . ?
C7 C14 1.530(5) . ?
C7 C15 1.548(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.390(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(6) . ?
C41 C45 1.501(6) . ?
C41 C40 1.395(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C10 C20 1.541(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C33 1.511(6) . ?
C33 H33 1.0000 . ?
C33 C34 1.512(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.370(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C42 H42 1.0000 . ?
C42 H42A 1.0000 . ?
C42 C43 1.523(6) . ?
C42 C44B 1.541(8) . ?
C42 C44A 1.534(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C45 1.533(7) . ?
C20 C22 1.501(7) . ?
C20 C21 1.529(6) . ?
C20 C23 1.528(7) . ?
C45 H45 1.0000 . ?
C45 C47 1.521(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C40 1.359(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C40 H40 0.9500 . ?
C16 C17A 1.570(9) . ?
C16 C18A 1.506(9) . ?
C16 C19A 1.502(8) . ?
C16 C18B 1.606(14) . ?
C16 C17B 1.469(14) . ?
C16 C19B 1.491(14) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C51A C50A 1.501(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C52 C53 1.372(8) . ?
C52 C57 1.376(7) . ?
C52 C58 1.478(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.360(9) . ?
C56 H56 0.9500 . ?
C56 C57 1.350(8) . ?
C56 C55 1.357(9) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C50A C49A 1.564(10) . ?
C48A H48A 0.9900 . ?
C48A H48B 0.9900 . ?
C48A C49A 1.496(10) . ?
C57 H57 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C49A H49A 0.9900 . ?
C49A H49B 0.9900 . ?
C55 H55 0.9500 . ?
C55 C54 1.356(9) . ?
C54 H54 0.9500 . ?
C44B H44A 0.9800 . ?
C44B H44B 0.9800 . ?
C44B H44C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C49B C48B 1.45(3) . ?
C49B C50B 1.48(3) . ?
C48B H48C 0.9900 . ?
C48B H48D 0.9900 . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C51B C50B 1.53(3) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 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
P1 Dy1 P1 45.84(4) . 2_656 ?
P2 Dy1 P1 44.58(3) . 2_656 ?
P2 Dy1 P1 45.16(3) . . ?
O1 Dy1 P1 158.90(6) . 2_656 ?
O1 Dy1 P1 150.77(6) . . ?
O1 Dy1 P2 150.61(7) . . ?
O2 Dy1 P1 88.08(7) . 2_656 ?
O2 Dy1 P1 129.20(8) . . ?
O2 Dy1 P2 89.04(8) . . ?
O2 Dy1 O1 79.72(9) . . ?
N1 Dy1 P1 107.02(7) . . ?
N1 Dy1 P1 98.36(7) . 2_656 ?
N1 Dy1 P2 142.15(7) . . ?
N1 Dy1 O1 66.92(9) . . ?
N1 Dy1 O2 98.48(11) . . ?
N2 Dy1 P1 133.58(8) . 2_656 ?
N2 Dy1 P1 97.31(8) . . ?
N2 Dy1 P2 90.48(8) . . ?
N2 Dy1 O1 66.82(10) . . ?
N2 Dy1 O2 104.90(11) . . ?
N2 Dy1 N1 122.52(10) . . ?
K1 K1 Dy1 0(4) 2_656 2_656 ?
K1 K1 P1 0(10) 2_656 . ?
K1 K1 C26 0(10) 2_656 2_656 ?
K1 K1 C26 0(10) 2_656 . ?
K1 K1 C24 0(10) 2_656 . ?
K1 K1 C24 0(10) 2_656 2_656 ?
K1 K1 C25 0(10) 2_656 . ?
K1 K1 C25 0(10) 2_656 2_656 ?
K1 K1 C28 0(10) 2_656 . ?
K1 K1 C29 0(10) 2_656 2_656 ?
K1 K1 C29 0(10) 2_656 . ?
K1 K1 C27 0(10) 2_656 2_656 ?
K1 K1 C27 0(10) 2_656 . ?
P1 K1 Dy1 40.21(2) . 2_656 ?
C26 K1 Dy1 158.85(8) . 2_656 ?
C26 K1 Dy1 90.67(7) 2_656 2_656 ?
C26 K1 P1 126.38(8) 2_656 . ?
C26 K1 P1 118.94(8) . . ?
C26 K1 C26 109.86(15) . 2_656 ?
C26 K1 C24 146.45(11) . 2_656 ?
C26 K1 C24 146.45(11) 2_656 . ?
C26 K1 C24 46.18(10) 2_656 2_656 ?
C26 K1 C24 46.18(10) . . ?
C26 K1 C25 136.30(11) . 2_656 ?
C26 K1 C25 26.48(10) 2_656 2_656 ?
C26 K1 C25 26.48(10) . . ?
C26 K1 C25 136.30(11) 2_656 . ?
C26 K1 C28 101.78(11) 2_656 . ?
C26 K1 C28 45.30(11) . . ?
C26 K1 C29 53.41(11) . . ?
C26 K1 C29 53.41(11) 2_656 2_656 ?
C26 K1 C29 124.81(11) . 2_656 ?
C26 K1 C29 124.81(10) 2_656 . ?
C26 K1 C27 94.72(11) 2_656 . ?
C26 K1 C27 94.72(11) . 2_656 ?
C26 K1 C27 26.03(11) . . ?
C26 K1 C27 26.03(11) 2_656 2_656 ?
C24 K1 Dy1 49.00(7) 2_656 2_656 ?
C24 K1 Dy1 117.02(7) . 2_656 ?
C24 K1 P1 86.53(7) . . ?
C24 K1 P1 80.24(7) 2_656 . ?
C24 K1 C24 165.90(14) 2_656 . ?
C24 K1 C28 144.29(10) 2_656 . ?
C24 K1 C28 45.14(9) . . ?
C24 K1 C29 154.97(9) . 2_656 ?
C24 K1 C29 154.96(9) 2_656 . ?
C24 K1 C29 25.76(9) . . ?
C24 K1 C29 25.75(9) 2_656 2_656 ?
C25 K1 Dy1 64.46(7) 2_656 2_656 ?
C25 K1 Dy1 132.64(8) . 2_656 ?
C25 K1 P1 102.32(7) 2_656 . ?
C25 K1 P1 93.87(7) . . ?
C25 K1 C24 158.87(10) . 2_656 ?
C25 K1 C24 158.87(10) 2_656 . ?
C25 K1 C24 26.37(10) 2_656 2_656 ?
C25 K1 C24 26.37(10) . . ?
C25 K1 C25 162.77(14) 2_656 . ?
C25 K1 C28 53.24(10) . . ?
C25 K1 C28 117.92(10) 2_656 . ?
C25 K1 C29 46.09(10) 2_656 2_656 ?
C25 K1 C29 46.09(10) . . ?
C25 K1 C29 133.39(10) . 2_656 ?
C25 K1 C29 133.39(10) 2_656 . ?
C25 K1 C27 118.58(10) . 2_656 ?
C25 K1 C27 118.58(10) 2_656 . ?
C25 K1 C27 46.28(10) 2_656 2_656 ?
C25 K1 C27 46.28(10) . . ?
C28 K1 Dy1 137.15(8) . 2_656 ?
C28 K1 P1 127.82(8) . . ?
C28 K1 C29 25.53(9) . . ?
C28 K1 C29 152.03(11) . 2_656 ?
C29 K1 Dy1 63.49(7) 2_656 2_656 ?
C29 K1 Dy1 118.85(7) . 2_656 ?
C29 K1 P1 80.11(7) 2_656 . ?
C29 K1 P1 102.30(7) . . ?
C29 K1 C29 177.48(14) . 2_656 ?
C27 K1 Dy1 162.60(9) . 2_656 ?
C27 K1 Dy1 102.31(7) 2_656 2_656 ?
C27 K1 P1 125.40(8) 2_656 . ?
C27 K1 P1 138.78(7) . . ?
C27 K1 C24 140.49(10) . 2_656 ?
C27 K1 C24 53.33(10) 2_656 2_656 ?
C27 K1 C24 140.49(10) 2_656 . ?
C27 K1 C24 53.33(10) . . ?
C27 K1 C28 25.45(11) . . ?
C27 K1 C28 106.60(11) 2_656 . ?
C27 K1 C29 45.44(10) . . ?
C27 K1 C29 45.44(10) 2_656 2_656 ?
C27 K1 C29 132.10(11) . 2_656 ?
C27 K1 C29 132.10(11) 2_656 . ?
C27 K1 C27 89.48(15) . 2_656 ?
Dy1 P1 Dy1 125.78(4) . 2_656 ?
Dy1 P1 K1 95.58(3) . . ?
Dy1 P1 K1 94.29(3) 2_656 2_656 ?
Dy1 P1 K1 95.58(3) . 2_656 ?
Dy1 P1 K1 94.29(3) 2_656 . ?
K1 P1 K1 0.000(16) 2_656 . ?
P1 P1 Dy1 68.63(5) 2_656 . ?
P1 P1 Dy1 65.52(4) 2_656 2_656 ?
P1 P1 K1 69.59(2) 2_656 . ?
P1 P1 K1 69.59(2) 2_656 2_656 ?
P2 P1 Dy1 65.55(3) . 2_656 ?
P2 P1 Dy1 66.87(3) . . ?
P2 P1 K1 128.57(5) . . ?
P2 P1 K1 128.57(5) . 2_656 ?
P2 P1 P1 58.98(4) . 2_656 ?
Dy1 P2 Dy1 130.40(7) . 2_656 ?
P1 P2 Dy1 67.98(4) 2_656 2_656 ?
P1 P2 Dy1 69.88(4) 2_656 . ?
P1 P2 Dy1 69.88(4) . 2_656 ?
P1 P2 Dy1 67.98(4) . . ?
P1 P2 P1 62.04(7) . 2_656 ?
C1 O1 Dy1 119.08(19) . . ?
C1 O1 C13 115.0(3) . . ?
C13 O1 Dy1 118.6(2) . . ?
C51A O2 Dy1 122.8(3) . . ?
C51A O2 C48A 110.5(4) . . ?
C48A O2 Dy1 125.4(3) . . ?
C48B O2 Dy1 133.4(9) . . ?
C48B O2 C51B 101.6(13) . . ?
C51B O2 Dy1 125.0(9) . . ?
C2 N1 Dy1 120.8(2) . . ?
C2 N1 C24 112.3(3) . . ?
C24 N1 Dy1 126.4(2) . . ?
C12 N2 Dy1 122.6(3) . . ?
C12 N2 C36 113.4(3) . . ?
C36 N2 Dy1 123.7(2) . . ?
C2 C1 O1 114.1(3) . . ?
C6 C1 O1 121.2(3) . . ?
C6 C1 C2 124.6(4) . . ?
N1 C2 C3 125.5(3) . . ?
C1 C2 N1 119.0(3) . . ?
C1 C2 C3 115.4(3) . . ?
C8 C13 O1 121.1(3) . . ?
C8 C13 C12 125.1(3) . . ?
C12 C13 O1 113.8(3) . . ?
C13 C8 C7 118.7(3) . . ?
C13 C8 C9 116.5(4) . . ?
C9 C8 C7 124.8(3) . . ?
C36 C37 C42 120.9(4) . . ?
C38 C37 C36 118.3(5) . . ?
C38 C37 C42 120.7(4) . . ?
K1 C26 K1 0.0 2_656 . ?
K1 C26 H26 114.2 2_656 . ?
K1 C26 H26 114.2 . . ?
C25 C26 K1 77.5(2) . 2_656 ?
C25 C26 K1 77.5(2) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 K1 79.2(2) . 2_656 ?
C27 C26 K1 79.2(2) . . ?
C27 C26 H26 119.5 . . ?
C27 C26 C25 120.9(4) . . ?
C6 C5 H5 119.2 . . ?
C6 C5 C4 121.6(3) . . ?
C4 C5 H5 119.2 . . ?
K1 C24 K1 0.00(5) 2_656 . ?
N1 C24 K1 120.2(2) . . ?
N1 C24 K1 120.2(2) . 2_656 ?
C25 C24 K1 73.64(19) . . ?
C25 C24 K1 73.64(19) . 2_656 ?
C25 C24 N1 119.4(3) . . ?
C29 C24 K1 78.8(2) . 2_656 ?
C29 C24 K1 78.8(2) . . ?
C29 C24 N1 120.7(3) . . ?
C29 C24 C25 119.9(3) . . ?
C1 C6 C5 117.3(3) . . ?
C1 C6 C7 118.8(3) . . ?
C5 C6 C7 123.9(3) . . ?
K1 C25 K1 0.0 2_656 . ?
C26 C25 K1 76.0(2) . . ?
C26 C25 K1 76.0(2) . 2_656 ?
C26 C25 C24 119.2(3) . . ?
C26 C25 C30 119.3(3) . . ?
C24 C25 K1 80.0(2) . 2_656 ?
C24 C25 K1 80.0(2) . . ?
C24 C25 C30 121.5(3) . . ?
C30 C25 K1 115.2(2) . 2_656 ?
C30 C25 K1 115.2(2) . . ?
N2 C12 C11 126.1(4) . . ?
C13 C12 N2 118.1(3) . . ?
C13 C12 C11 115.8(3) . . ?
K1 C28 K1 0.0 2_656 . ?
K1 C28 H28 117.8 2_656 . ?
K1 C28 H28 117.8 . . ?
C29 C28 K1 78.6(2) . 2_656 ?
C29 C28 K1 78.6(2) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 K1 75.2(2) . 2_656 ?
C27 C28 K1 75.2(2) . . ?
C27 C28 H28 119.0 . . ?
C27 C28 C29 121.9(4) . . ?
K1 C29 K1 0.00(5) 2_656 . ?
C24 C29 K1 75.5(2) . . ?
C24 C29 K1 75.5(2) . 2_656 ?
C24 C29 C33 121.0(3) . . ?
C28 C29 K1 75.9(2) . . ?
C28 C29 K1 75.9(2) . 2_656 ?
C28 C29 C24 118.5(4) . . ?
C28 C29 C33 120.5(3) . . ?
C33 C29 K1 121.4(3) . . ?
C33 C29 K1 121.4(3) . 2_656 ?
C37 C36 N2 119.2(4) . . ?
C37 C36 C41 120.1(4) . . ?
C41 C36 N2 120.6(4) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.5(3) . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C16 121.8(3) . . ?
C3 C4 C5 118.5(4) . . ?
C3 C4 C16 119.7(3) . . ?
K1 C27 K1 0.0 2_656 . ?
K1 C27 H27 116.4 . . ?
K1 C27 H27 116.4 2_656 . ?
C26 C27 K1 74.8(2) . 2_656 ?
C26 C27 K1 74.8(2) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 K1 79.3(2) . 2_656 ?
C28 C27 K1 79.3(2) . . ?
C28 C27 C26 119.6(4) . . ?
C28 C27 H27 120.2 . . ?
C25 C30 H30 107.6 . . ?
C31 C30 C25 111.2(3) . . ?
C31 C30 H30 107.6 . . ?
C32 C30 C25 112.0(3) . . ?
C32 C30 H30 107.6 . . ?
C32 C30 C31 110.7(3) . . ?
C8 C7 C14 111.4(3) . . ?
C8 C7 C15 107.5(3) . . ?
C6 C7 C8 108.1(3) . . ?
C6 C7 C14 111.9(3) . . ?
C6 C7 C15 109.7(3) . . ?
C14 C7 C15 108.1(3) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 C12 121.7(4) . . ?
C10 C11 H11 119.2 . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.7(4) . . ?
C10 C9 H9 119.1 . . ?
C36 C41 C45 121.2(4) . . ?
C40 C41 C36 118.5(4) . . ?
C40 C41 C45 120.3(5) . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C10 C20 121.1(4) . . ?
C9 C10 C11 119.2(4) . . ?
C9 C10 C20 119.7(4) . . ?
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 . . ?
C29 C33 H33 107.6 . . ?
C35 C33 C29 113.6(3) . . ?
C35 C33 H33 107.6 . . ?
C35 C33 C34 109.8(4) . . ?
C34 C33 C29 110.2(4) . . ?
C34 C33 H33 107.6 . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.3(5) . . ?
C39 C38 H38 119.3 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C37 C42 H42 104.6 . . ?
C37 C42 H42A 110.4 . . ?
C37 C42 C43 113.7(4) . . ?
C37 C42 C44B 101.7(7) . . ?
C37 C42 C44A 120.5(9) . . ?
C43 C42 H42 104.6 . . ?
C43 C42 H42A 110.4 . . ?
C43 C42 C44B 110.0(11) . . ?
C43 C42 C44A 107.2(10) . . ?
C44B C42 H42A 110.3 . . ?
C44A C42 H42 104.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
C22 C20 C10 109.6(4) . . ?
C22 C20 C21 109.4(4) . . ?
C22 C20 C23 109.7(4) . . ?
C21 C20 C10 108.7(4) . . ?
C23 C20 C10 112.8(3) . . ?
C23 C20 C21 106.6(4) . . ?
C41 C45 C46 112.8(4) . . ?
C41 C45 H45 107.7 . . ?
C41 C45 C47 112.2(4) . . ?
C46 C45 H45 107.7 . . ?
C47 C45 C46 108.5(4) . . ?
C47 C45 H45 107.7 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.1(5) . . ?
C40 C39 H39 120.0 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C41 C40 H40 119.2 . . ?
C39 C40 C41 121.7(5) . . ?
C39 C40 H40 119.2 . . ?
C4 C16 C17A 108.6(4) . . ?
C4 C16 C18B 107.6(6) . . ?
C18A C16 C4 110.7(5) . . ?
C18A C16 C17A 106.9(5) . . ?
C19A C16 C4 113.5(4) . . ?
C19A C16 C17A 106.9(6) . . ?
C19A C16 C18A 110.0(5) . . ?
C17B C16 C4 115.4(5) . . ?
C17B C16 C18B 105.1(9) . . ?
C17B C16 C19B 112.9(9) . . ?
C19B C16 C4 110.8(6) . . ?
C19B C16 C18B 104.2(8) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O2 C51A H51A 110.6 . . ?
O2 C51A H51B 110.6 . . ?
O2 C51A C50A 105.9(5) . . ?
H51A C51A H51B 108.7 . . ?
C50A C51A H51A 110.6 . . ?
C50A C51A H51B 110.6 . . ?
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 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C53 C52 C57 117.0(5) . . ?
C53 C52 C58 122.0(5) . . ?
C57 C52 C58 121.0(5) . . ?
C52 C53 H53 119.1 . . ?
C54 C53 C52 121.8(6) . . ?
C54 C53 H53 119.1 . . ?
C57 C56 H56 119.3 . . ?
C57 C56 C55 121.4(6) . . ?
C55 C56 H56 119.3 . . ?
C51A C50A H50A 110.8 . . ?
C51A C50A H50B 110.8 . . ?
C51A C50A C49A 105.0(5) . . ?
H50A C50A H50B 108.8 . . ?
C49A C50A H50A 110.8 . . ?
C49A C50A H50B 110.8 . . ?
O2 C48A H48A 111.6 . . ?
O2 C48A H48B 111.6 . . ?
O2 C48A C49A 100.6(5) . . ?
H48A C48A H48B 109.4 . . ?
C49A C48A H48A 111.6 . . ?
C49A C48A H48B 111.6 . . ?
C52 C57 H57 119.5 . . ?
C56 C57 C52 120.9(5) . . ?
C56 C57 H57 119.5 . . ?
C52 C58 H58A 109.5 . . ?
C52 C58 H58B 109.5 . . ?
C52 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C50A C49A H49A 111.1 . . ?
C50A C49A H49B 111.1 . . ?
C48A C49A C50A 103.1(6) . . ?
C48A C49A H49A 111.1 . . ?
C48A C49A H49B 111.1 . . ?
H49A C49A H49B 109.1 . . ?
C56 C55 H55 120.6 . . ?
C54 C55 C56 118.8(6) . . ?
C54 C55 H55 120.6 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.2(6) . . ?
C55 C54 H54 119.9 . . ?
C42 C44B H44A 109.5 . . ?
C42 C44B H44B 109.5 . . ?
C42 C44B H44C 109.5 . . ?
H44A C44B H44B 109.5 . . ?
H44A C44B H44C 109.5 . . ?
H44B C44B H44C 109.5 . . ?
C16 C17A H17A 109.5 . . ?
C16 C17A H17B 109.5 . . ?
C16 C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C16 C18A H18A 109.5 . . ?
C16 C18A H18B 109.5 . . ?
C16 C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C16 C19A H19A 109.5 . . ?
C16 C19A H19B 109.5 . . ?
C16 C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C16 C18B H18D 109.5 . . ?
C16 C18B H18E 109.5 . . ?
C16 C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C16 C17B H17D 109.5 . . ?
C16 C17B H17E 109.5 . . ?
C16 C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C16 C19B H19D 109.5 . . ?
C16 C19B H19E 109.5 . . ?
C16 C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
H49C C49B H49D 109.8 . . ?
C48B C49B H49C 112.2 . . ?
C48B C49B H49D 112.2 . . ?
C48B C49B C50B 97.8(17) . . ?
C50B C49B H49C 112.2 . . ?
C50B C49B H49D 112.2 . . ?
O2 C48B C49B 109.2(16) . . ?
O2 C48B H48C 109.8 . . ?
O2 C48B H48D 109.8 . . ?
C49B C48B H48C 109.8 . . ?
C49B C48B H48D 109.8 . . ?
H48C C48B H48D 108.3 . . ?
O2 C51B H51C 111.4 . . ?
O2 C51B H51D 111.4 . . ?
O2 C51B C50B 101.8(16) . . ?
H51C C51B H51D 109.3 . . ?
C50B C51B H51C 111.4 . . ?
C50B C51B H51D 111.4 . . ?
C49B C50B C51B 94(2) . . ?
C49B C50B H50C 112.9 . . ?
C49B C50B H50D 112.9 . . ?
C51B C50B H50C 112.9 . . ?
C51B C50B H50D 112.9 . . ?
H50C C50B H50D 110.3 . . ?
C42 C44A H44D 109.5 . . ?
C42 C44A H44E 109.5 . . ?
C42 C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 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
Dy1 O1 C1 C2 3.6(4) . . . . ?
Dy1 O1 C1 C6 -179.9(2) . . . . ?
Dy1 O1 C13 C8 -179.7(3) . . . . ?
Dy1 O1 C13 C12 -1.3(4) . . . . ?
Dy1 O2 C51A C50A -147.7(4) . . . . ?
Dy1 O2 C48A C49A 130.4(5) . . . . ?
Dy1 O2 C48B C49B 178.7(11) . . . . ?
Dy1 O2 C51B C50B 146.4(13) . . . . ?
Dy1 N1 C2 C1 -1.6(4) . . . . ?
Dy1 N1 C2 C3 -179.8(3) . . . . ?
Dy1 N1 C24 K1 5.4(4) . . . 2_656 ?
Dy1 N1 C24 K1 5.4(4) . . . . ?
Dy1 N1 C24 C25 92.7(4) . . . . ?
Dy1 N1 C24 C29 -89.4(4) . . . . ?
Dy1 N2 C12 C13 -0.8(5) . . . . ?
Dy1 N2 C12 C11 178.7(3) . . . . ?
Dy1 N2 C36 C37 89.6(4) . . . . ?
Dy1 N2 C36 C41 -90.9(4) . . . . ?
K1 C26 C25 K1 0.000(1) 2_656 . . . ?
K1 C26 C25 K1 0.000(1) . . . 2_656 ?
K1 C26 C25 C24 69.9(3) . . . . ?
K1 C26 C25 C24 69.9(3) 2_656 . . . ?
K1 C26 C25 C30 -111.3(3) 2_656 . . . ?
K1 C26 C25 C30 -111.3(3) . . . . ?
K1 C26 C27 K1 0.000(1) . . . 2_656 ?
K1 C26 C27 K1 0.000(1) 2_656 . . . ?
K1 C26 C27 C28 -68.0(4) . . . . ?
K1 C26 C27 C28 -68.0(4) 2_656 . . . ?
K1 C24 C25 K1 0.000(0) 2_656 . . . ?
K1 C24 C25 K1 0.000(0) . . . 2_656 ?
K1 C24 C25 C26 -67.7(3) . . . . ?
K1 C24 C25 C26 -67.7(3) 2_656 . . . ?
K1 C24 C25 C30 113.5(3) . . . . ?
K1 C24 C25 C30 113.5(3) 2_656 . . . ?
K1 C24 C29 K1 0.000(1) . . . 2_656 ?
K1 C24 C29 K1 0.000(1) 2_656 . . . ?
K1 C24 C29 C28 64.7(3) 2_656 . . . ?
K1 C24 C29 C28 64.7(3) . . . . ?
K1 C24 C29 C33 -118.2(3) 2_656 . . . ?
K1 C24 C29 C33 -118.2(3) . . . . ?
K1 C25 C30 C31 -20.0(4) . . . . ?
K1 C25 C30 C31 -20.0(4) 2_656 . . . ?
K1 C25 C30 C32 -144.5(3) . . . . ?
K1 C25 C30 C32 -144.5(3) 2_656 . . . ?
K1 C28 C29 K1 0.0 2_656 . . . ?
K1 C28 C29 K1 0.0 . . . 2_656 ?
K1 C28 C29 C24 -64.5(3) . . . . ?
K1 C28 C29 C24 -64.5(3) 2_656 . . . ?
K1 C28 C29 C33 118.4(3) 2_656 . . . ?
K1 C28 C29 C33 118.4(3) . . . . ?
K1 C28 C27 K1 0.000(1) 2_656 . . . ?
K1 C28 C27 K1 0.000(1) . . . 2_656 ?
K1 C28 C27 C26 65.5(3) 2_656 . . . ?
K1 C28 C27 C26 65.5(3) . . . . ?
K1 C29 C33 C35 53.7(4) . . . . ?
K1 C29 C33 C35 53.7(4) 2_656 . . . ?
K1 C29 C33 C34 177.5(3) 2_656 . . . ?
K1 C29 C33 C34 177.5(3) . . . . ?
O1 C1 C2 N1 -1.4(5) . . . . ?
O1 C1 C2 C3 177.0(3) . . . . ?
O1 C1 C6 C5 -177.2(3) . . . . ?
O1 C1 C6 C7 3.0(5) . . . . ?
O1 C13 C8 C7 -4.0(5) . . . . ?
O1 C13 C8 C9 177.0(3) . . . . ?
O1 C13 C12 N2 1.3(5) . . . . ?
O1 C13 C12 C11 -178.2(3) . . . . ?
O2 C51A C50A C49A 4.9(7) . . . . ?
O2 C48A C49A C50A 36.8(7) . . . . ?
O2 C51B C50B C49B 55(2) . . . . ?
N1 C2 C3 C4 178.3(4) . . . . ?
N1 C24 C25 K1 -115.9(3) . . . 2_656 ?
N1 C24 C25 K1 -115.9(3) . . . . ?
N1 C24 C25 C26 176.3(3) . . . . ?
N1 C24 C25 C30 -2.4(5) . . . . ?
N1 C24 C29 K1 118.6(3) . . . 2_656 ?
N1 C24 C29 K1 118.6(3) . . . . ?
N1 C24 C29 C28 -176.7(3) . . . . ?
N1 C24 C29 C33 0.4(5) . . . . ?
N2 C12 C11 C10 -178.0(4) . . . . ?
N2 C36 C41 C45 -4.3(5) . . . . ?
N2 C36 C41 C40 179.5(4) . . . . ?
C1 O1 C13 C8 -29.7(5) . . . . ?
C1 O1 C13 C12 148.7(3) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C1 C6 C7 C8 -33.7(4) . . . . ?
C1 C6 C7 C14 -156.8(3) . . . . ?
C1 C6 C7 C15 83.2(4) . . . . ?
C2 N1 C24 K1 -166.2(2) . . . 2_656 ?
C2 N1 C24 K1 -166.2(2) . . . . ?
C2 N1 C24 C25 -78.8(4) . . . . ?
C2 N1 C24 C29 99.0(4) . . . . ?
C2 C1 C6 C5 -1.1(5) . . . . ?
C2 C1 C6 C7 179.2(3) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C2 C3 C4 C16 -178.7(4) . . . . ?
C13 O1 C1 C2 -146.3(3) . . . . ?
C13 O1 C1 C6 30.3(4) . . . . ?
C13 C8 C7 C6 34.1(4) . . . . ?
C13 C8 C7 C14 157.5(3) . . . . ?
C13 C8 C7 C15 -84.2(4) . . . . ?
C13 C8 C9 C10 0.7(6) . . . . ?
C13 C12 C11 C10 1.6(6) . . . . ?
C8 C13 C12 N2 179.7(3) . . . . ?
C8 C13 C12 C11 0.1(6) . . . . ?
C8 C9 C10 C11 0.9(6) . . . . ?
C8 C9 C10 C20 -178.7(4) . . . . ?
C37 C36 C41 C45 175.2(4) . . . . ?
C37 C36 C41 C40 -0.9(6) . . . . ?
C37 C38 C39 C40 0.0(7) . . . . ?
C26 C25 C30 C31 67.6(5) . . . . ?
C26 C25 C30 C32 -56.8(5) . . . . ?
C5 C6 C7 C8 146.6(4) . . . . ?
C5 C6 C7 C14 23.5(5) . . . . ?
C5 C6 C7 C15 -96.5(4) . . . . ?
C5 C4 C16 C17A -121.1(5) . . . . ?
C5 C4 C16 C18A 121.9(5) . . . . ?
C5 C4 C16 C19A -2.3(7) . . . . ?
C5 C4 C16 C18B 57.7(7) . . . . ?
C5 C4 C16 C17B 174.6(9) . . . . ?
C5 C4 C16 C19B -55.6(8) . . . . ?
C24 N1 C2 C1 170.5(3) . . . . ?
C24 N1 C2 C3 -7.7(5) . . . . ?
C24 C25 C30 C31 -113.6(4) . . . . ?
C24 C25 C30 C32 121.9(4) . . . . ?
C24 C29 C33 C35 145.0(4) . . . . ?
C24 C29 C33 C34 -91.2(5) . . . . ?
C6 C1 C2 N1 -177.8(3) . . . . ?
C6 C1 C2 C3 0.6(5) . . . . ?
C6 C5 C4 C3 -0.4(6) . . . . ?
C6 C5 C4 C16 178.2(4) . . . . ?
C25 C26 C27 K1 68.2(3) . . . . ?
C25 C26 C27 K1 68.2(3) . . . 2_656 ?
C25 C26 C27 C28 0.2(6) . . . . ?
C25 C24 C29 K1 -63.5(3) . . . 2_656 ?
C25 C24 C29 K1 -63.5(3) . . . . ?
C25 C24 C29 C28 1.1(5) . . . . ?
C25 C24 C29 C33 178.3(3) . . . . ?
C12 N2 C36 C37 -84.1(4) . . . . ?
C12 N2 C36 C41 95.5(4) . . . . ?
C12 C13 C8 C7 177.8(4) . . . . ?
C12 C13 C8 C9 -1.2(6) . . . . ?
C12 C11 C10 C9 -2.1(6) . . . . ?
C12 C11 C10 C20 177.6(4) . . . . ?
C28 C29 C33 C35 -37.9(5) . . . . ?
C28 C29 C33 C34 85.9(5) . . . . ?
C29 C24 C25 K1 66.2(3) . . . 2_656 ?
C29 C24 C25 K1 66.2(3) . . . . ?
C29 C24 C25 C26 -1.5(5) . . . . ?
C29 C24 C25 C30 179.7(3) . . . . ?
C29 C28 C27 K1 -66.1(4) . . . . ?
C29 C28 C27 K1 -66.1(4) . . . 2_656 ?
C29 C28 C27 C26 -0.6(6) . . . . ?
C36 N2 C12 C13 172.9(3) . . . . ?
C36 N2 C12 C11 -7.5(6) . . . . ?
C36 C37 C38 C39 -1.5(6) . . . . ?
C36 C37 C42 C43 -124.4(5) . . . . ?
C36 C37 C42 C44B 117.3(10) . . . . ?
C36 C37 C42 C44A 106.2(11) . . . . ?
C36 C41 C45 C46 136.8(4) . . . . ?
C36 C41 C45 C47 -100.2(5) . . . . ?
C36 C41 C40 C39 -0.5(7) . . . . ?
C3 C4 C16 C17A 57.4(5) . . . . ?
C3 C4 C16 C18A -59.6(6) . . . . ?
C3 C4 C16 C19A 176.2(6) . . . . ?
C3 C4 C16 C18B -123.8(7) . . . . ?
C3 C4 C16 C17B -6.9(10) . . . . ?
C3 C4 C16 C19B 122.9(7) . . . . ?
C4 C5 C6 C1 0.9(5) . . . . ?
C4 C5 C6 C7 -179.4(3) . . . . ?
C27 C26 C25 K1 -69.1(3) . . . . ?
C27 C26 C25 K1 -69.1(3) . . . 2_656 ?
C27 C26 C25 C24 0.8(6) . . . . ?
C27 C26 C25 C30 179.6(4) . . . . ?
C27 C28 C29 K1 64.4(4) . . . . ?
C27 C28 C29 K1 64.4(4) . . . 2_656 ?
C27 C28 C29 C24 -0.1(6) . . . . ?
C27 C28 C29 C33 -177.2(4) . . . . ?
C7 C8 C9 C10 -178.2(4) . . . . ?
C11 C10 C20 C22 110.6(5) . . . . ?
C11 C10 C20 C21 -129.9(4) . . . . ?
C11 C10 C20 C23 -11.9(6) . . . . ?
C9 C8 C7 C6 -147.0(4) . . . . ?
C9 C8 C7 C14 -23.6(5) . . . . ?
C9 C8 C7 C15 94.6(4) . . . . ?
C9 C10 C20 C22 -69.7(5) . . . . ?
C9 C10 C20 C21 49.8(6) . . . . ?
C9 C10 C20 C23 167.8(4) . . . . ?
C38 C37 C36 N2 -178.5(3) . . . . ?
C38 C37 C36 C41 1.9(6) . . . . ?
C38 C37 C42 C43 58.2(6) . . . . ?
C38 C37 C42 C44B -60.1(11) . . . . ?
C38 C37 C42 C44A -71.2(12) . . . . ?
C38 C39 C40 C41 1.0(7) . . . . ?
C42 C37 C36 N2 4.0(5) . . . . ?
C42 C37 C36 C41 -175.6(4) . . . . ?
C42 C37 C38 C39 176.0(4) . . . . ?
C45 C41 C40 C39 -176.8(4) . . . . ?
C40 C41 C45 C46 -47.1(6) . . . . ?
C40 C41 C45 C47 75.9(6) . . . . ?
C51A O2 C48A C49A -36.6(7) . . . . ?
C51A C50A C49A C48A -26.9(8) . . . . ?
C52 C53 C54 C55 -0.1(9) . . . . ?
C53 C52 C57 C56 -0.6(7) . . . . ?
C56 C55 C54 C53 -0.5(9) . . . . ?
C48A O2 C51A C50A 19.7(7) . . . . ?
C57 C52 C53 C54 0.6(8) . . . . ?
C57 C56 C55 C54 0.5(9) . . . . ?
C58 C52 C53 C54 -179.6(5) . . . . ?
C58 C52 C57 C56 179.7(5) . . . . ?
C55 C56 C57 C52 0.0(8) . . . . ?
C48B O2 C51B C50B -32(2) . . . . ?
C48B C49B C50B C51B -54(2) . . . . ?
C51B O2 C48B C49B -3(3) . . . . ?
C50B C49B C48B O2 38(2) . . . . ?

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

data_ah149_2
_database_code_depnum_ccdc_archive 'CCDC 2235392'
loop_
_audit_author_name
_audit_author_address
' Luca Muenzfeld'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2023-01-10 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;
_audit_creation_date             2022-04-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
luca.muenzfeld@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H82 B Dy N2 O3'
_chemical_formula_sum            'C55 H82 B Dy N2 O3'
_chemical_formula_weight         992.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.7970(3)
_cell_length_b                   14.1608(5)
_cell_length_c                   27.0491(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.959(2)
_cell_angle_gamma                90
_cell_volume                     5220.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35212
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      1.49
_shelx_estimated_absorpt_T_max   0.642
_shelx_estimated_absorpt_T_min   0.598
_exptl_absorpt_coefficient_mu    1.473
_exptl_absorpt_correction_T_max  0.6518
_exptl_absorpt_correction_T_min  0.4204
_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            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2084
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 -3 -1 0.1560
-6 3 1 0.1910
0 0 1 0.1760
0 0 -1 0.1540
3 5 1 0.2150
-3 -6 2 0.1830
0 1 -4 0.1410
-2 -3 -6 0.1830
-2 1 3 0.1470

_exptl_crystal_size_max          0.389
_exptl_crystal_size_mid          0.355
_exptl_crystal_size_min          0.33
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30289
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.694
_diffrn_reflns_theta_min         1.628
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
 189 frames, detector distance = 130 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7754
_reflns_number_total             9793
_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 1.34.0.0 (STOE, 2019)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
;
_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 1.88, Darmstadt 2019
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         9793
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0267
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0340P)²+3.8083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0665
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C30(H30), C33(H33), C42(H42), C45(H45)
2.b Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C49(H49A,H49B), C53(H53A,H53B), C48(H48A,H48B), C52(H52A,
 H52B), C51(H51A,H51B), C54(H54A,H54B), C55(H55A,H55B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C9(H9), C11(H11), C40(H40), C26(H26), C38(H38), C27(H27),
 C28(H28), C39(H39)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C31(H31A,H31B,H31C), C18(H18A,H18B,
 H18C), C43(H43A,H43B,H43C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C44(H44A,H44B,H44C), C23(H23A,H23B,H23C),
 C47(H47A,H47B,H47C), C46(H46A,H46B,H46C), C32(H32A,H32B,H32C), C22(H22A,H22B,
 H22C), C21(H21A,H21B,H21C)
;
_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
Dy1 Dy 0.84406(2) 0.68969(2) 0.38480(2) 0.01738(5) Uani 1 1 d . . . . .
O1 O 0.67958(13) 0.63803(14) 0.36578(7) 0.0177(4) Uani 1 1 d . . . . .
O3 O 0.92762(15) 0.81382(16) 0.34909(7) 0.0276(5) Uani 1 1 d . . . . .
O2 O 0.82158(16) 0.55875(16) 0.43780(8) 0.0311(5) Uani 1 1 d . . . . .
N1 N 0.81902(16) 0.58677(17) 0.31801(8) 0.0178(5) Uani 1 1 d . . . . .
N2 N 0.73455(16) 0.78899(16) 0.41362(8) 0.0167(5) Uani 1 1 d . . . . .
C1 C 0.6595(2) 0.5547(2) 0.33898(10) 0.0163(6) Uani 1 1 d . . . . .
C8 C 0.5194(2) 0.6321(2) 0.39275(10) 0.0175(6) Uani 1 1 d . . . . .
C7 C 0.4955(2) 0.5344(2) 0.36985(10) 0.0188(6) Uani 1 1 d . . . . .
C5 C 0.5635(2) 0.4227(2) 0.30930(10) 0.0212(6) Uani 1 1 d . . . . .
H5 H 0.506056 0.385519 0.308664 0.025 Uiso 1 1 calc R U . . .
C2 C 0.73498(19) 0.5299(2) 0.31190(10) 0.0164(6) Uani 1 1 d . . . . .
C6 C 0.5745(2) 0.5045(2) 0.33876(10) 0.0174(6) Uani 1 1 d . . . . .
C24 C 0.8777(2) 0.5850(2) 0.27899(10) 0.0184(6) Uani 1 1 d . . . . .
C41 C 0.8146(2) 0.8987(2) 0.47790(11) 0.0244(7) Uani 1 1 d . . . . .
C3 C 0.7191(2) 0.4495(2) 0.28243(10) 0.0196(6) Uani 1 1 d . . . . .
H3 H 0.767190 0.431238 0.262664 0.024 Uiso 1 1 calc R U . . .
C13 C 0.60780(19) 0.6753(2) 0.39134(10) 0.0166(6) Uani 1 1 d . . . . .
C9 C 0.4535(2) 0.6809(2) 0.41836(10) 0.0210(6) Uani 1 1 d . . . . .
H9 H 0.391754 0.653057 0.420858 0.025 Uiso 1 1 calc R U . . .
C11 C 0.5689(2) 0.8076(2) 0.43828(10) 0.0190(6) Uani 1 1 d . . . . .
H11 H 0.584715 0.867521 0.453164 0.023 Uiso 1 1 calc R U . . .
C10 C 0.4763(2) 0.7686(2) 0.44009(10) 0.0203(6) Uani 1 1 d . . . . .
C12 C 0.63859(19) 0.7606(2) 0.41517(10) 0.0166(6) Uani 1 1 d . . . . .
C36 C 0.7599(2) 0.8827(2) 0.43037(11) 0.0196(6) Uani 1 1 d . . . . .
C25 C 0.9742(2) 0.5488(2) 0.28814(11) 0.0232(7) Uani 1 1 d . . . . .
C4 C 0.6341(2) 0.3944(2) 0.28096(10) 0.0205(6) Uani 1 1 d . . . . .
C40 C 0.8475(2) 0.9908(3) 0.49030(12) 0.0339(8) Uani 1 1 d . . . . .
H40 H 0.885915 1.002433 0.522025 0.041 Uiso 1 1 calc R U . . .
C29 C 0.8427(2) 0.6279(2) 0.23252(11) 0.0216(6) Uani 1 1 d . . . . .
C26 C 1.0350(2) 0.5610(2) 0.25163(12) 0.0295(7) Uani 1 1 d . . . . .
H26 H 1.100680 0.538493 0.257915 0.035 Uiso 1 1 calc R U . . .
C37 C 0.7337(2) 0.9592(2) 0.39777(12) 0.0249(7) Uani 1 1 d . . . . .
C38 C 0.7677(2) 1.0489(2) 0.41195(13) 0.0307(8) Uani 1 1 d . . . . .
H38 H 0.750907 1.100571 0.389852 0.037 Uiso 1 1 calc R U . . .
C27 C 1.0013(2) 0.6050(2) 0.20686(12) 0.0324(8) Uani 1 1 d . . . . .
H27 H 1.043774 0.613626 0.182747 0.039 Uiso 1 1 calc R U . . .
C15 C 0.3948(2) 0.5357(2) 0.33668(12) 0.0264(7) Uani 1 1 d . . . . .
H15A H 0.345955 0.562050 0.355570 0.040 Uiso 1 1 calc R U . . .
H15B H 0.375971 0.471196 0.326184 0.040 Uiso 1 1 calc R U . . .
H15C H 0.397946 0.574816 0.307074 0.040 Uiso 1 1 calc R U . . .
C16 C 0.6248(2) 0.3033(2) 0.24989(11) 0.0251(6) Uani 1 1 d . . . . .
C30 C 1.0121(2) 0.4936(2) 0.33570(12) 0.0298(7) Uani 1 1 d . . . . .
H30 H 0.977041 0.518320 0.362684 0.036 Uiso 1 1 calc R U . . .
C28 C 0.9059(2) 0.6363(2) 0.19720(11) 0.0277(7) Uani 1 1 d . . . . .
H28 H 0.882387 0.664279 0.165694 0.033 Uiso 1 1 calc R U . . .
C33 C 0.7390(2) 0.6681(2) 0.22025(11) 0.0257(7) Uani 1 1 d . . . . .
H33 H 0.708080 0.664592 0.251260 0.031 Uiso 1 1 calc R U . . .
C42 C 0.6693(2) 0.9462(2) 0.34708(12) 0.0305(7) Uani 1 1 d . . . . .
H42 H 0.645725 0.879319 0.344660 0.037 Uiso 1 1 calc R U . . .
C14 C 0.4921(2) 0.4628(2) 0.41239(12) 0.0280(7) Uani 1 1 d . . . . .
H14A H 0.554696 0.463849 0.435182 0.042 Uiso 1 1 calc R U . . .
H14B H 0.480635 0.399319 0.398208 0.042 Uiso 1 1 calc R U . . .
H14C H 0.438808 0.479511 0.430854 0.042 Uiso 1 1 calc R U . . .
C45 C 0.8346(2) 0.8200(3) 0.51625(11) 0.0309(7) Uani 1 1 d . . . . .
H45 H 0.831868 0.759042 0.497387 0.037 Uiso 1 1 calc R U . . .
C39 C 0.8253(2) 1.0642(2) 0.45747(13) 0.0349(8) Uani 1 1 d . . . . .
H39 H 0.849643 1.125750 0.466180 0.042 Uiso 1 1 calc R U . . .
C50 C 0.7611(3) 0.4638(3) 0.49865(12) 0.0376(8) Uani 1 1 d . . . . .
H50A H 0.691525 0.460552 0.503490 0.045 Uiso 1 1 calc R U . . .
H50B H 0.802920 0.441884 0.529604 0.045 Uiso 1 1 calc R U . . .
C20 C 0.4038(2) 0.8226(2) 0.46731(11) 0.0252(7) Uani 1 1 d . . . . .
C49 C 0.7785(3) 0.4040(2) 0.45385(12) 0.0342(8) Uani 1 1 d . . . . .
H49A H 0.806077 0.341534 0.464720 0.041 Uiso 1 1 calc R U . . .
H49B H 0.716864 0.394900 0.430173 0.041 Uiso 1 1 calc R U . . .
C53 C 1.0764(2) 0.8954(3) 0.37177(13) 0.0351(8) Uani 1 1 d . . . . .
H53A H 1.115728 0.861478 0.400004 0.042 Uiso 1 1 calc R U . . .
H53B H 1.101611 0.960710 0.370648 0.042 Uiso 1 1 calc R U . . .
C31 C 0.9859(3) 0.3896(3) 0.32895(13) 0.0410(9) Uani 1 1 d . . . . .
H31A H 0.914569 0.382954 0.320144 0.061 Uiso 1 1 calc R U . . .
H31B H 1.008342 0.355685 0.360216 0.061 Uiso 1 1 calc R U . . .
H31C H 1.017795 0.363117 0.302124 0.061 Uiso 1 1 calc R U . . .
C48 C 0.8511(3) 0.4619(2) 0.43055(13) 0.0348(8) Uani 1 1 d . . . . .
H48A H 0.918965 0.450380 0.447531 0.042 Uiso 1 1 calc R U . . .
H48B H 0.847129 0.447185 0.394514 0.042 Uiso 1 1 calc R U . . .
C18 C 0.6325(3) 0.3249(2) 0.19489(12) 0.0335(8) Uani 1 1 d . . . . .
H18A H 0.577869 0.365732 0.180624 0.050 Uiso 1 1 calc R U . . .
H18B H 0.629798 0.265788 0.175912 0.050 Uiso 1 1 calc R U . . .
H18C H 0.694777 0.357073 0.193099 0.050 Uiso 1 1 calc R U . . .
C43 C 0.7277(3) 0.9643(3) 0.30394(13) 0.0432(9) Uani 1 1 d . . . . .
H43A H 0.752440 1.029254 0.305938 0.065 Uiso 1 1 calc R U . . .
H43B H 0.684834 0.954867 0.271871 0.065 Uiso 1 1 calc R U . . .
H43C H 0.783047 0.920205 0.306549 0.065 Uiso 1 1 calc R U . . .
C17 C 0.7081(3) 0.2365(2) 0.27110(14) 0.0378(8) Uani 1 1 d . . . . .
H17A H 0.771313 0.266615 0.269185 0.057 Uiso 1 1 calc R U . . .
H17B H 0.702763 0.177835 0.251605 0.057 Uiso 1 1 calc R U . . .
H17C H 0.703513 0.222079 0.306105 0.057 Uiso 1 1 calc R U . . .
C52 C 0.9695(3) 0.8957(2) 0.37709(13) 0.0359(8) Uani 1 1 d . . . . .
H52A H 0.961443 0.890567 0.412726 0.043 Uiso 1 1 calc R U . . .
H52B H 0.937332 0.954444 0.363102 0.043 Uiso 1 1 calc R U . . .
C19 C 0.5261(2) 0.2539(3) 0.25068(14) 0.0389(9) Uani 1 1 d . . . . .
H19A H 0.520272 0.236286 0.285130 0.058 Uiso 1 1 calc R U . . .
H19B H 0.522339 0.197062 0.229818 0.058 Uiso 1 1 calc R U . . .
H19C H 0.472496 0.296904 0.237588 0.058 Uiso 1 1 calc R U . . .
C34 C 0.6760(3) 0.6098(3) 0.17954(13) 0.0382(8) Uani 1 1 d . . . . .
H34A H 0.706663 0.609546 0.149192 0.057 Uiso 1 1 calc R U . . .
H34B H 0.610410 0.637728 0.172055 0.057 Uiso 1 1 calc R U . . .
H34C H 0.670783 0.544841 0.191354 0.057 Uiso 1 1 calc R U . . .
C51 C 0.7883(3) 0.5636(3) 0.48578(12) 0.0415(9) Uani 1 1 d . . . . .
H51A H 0.730694 0.605841 0.483924 0.050 Uiso 1 1 calc R U . . .
H51B H 0.841090 0.588304 0.511558 0.050 Uiso 1 1 calc R U . . .
C35 C 0.7397(3) 0.7715(3) 0.20421(14) 0.0389(8) Uani 1 1 d . . . . .
H35A H 0.780192 0.808330 0.230350 0.058 Uiso 1 1 calc R U . . .
H35B H 0.672532 0.796098 0.199062 0.058 Uiso 1 1 calc R U . . .
H35C H 0.766957 0.776416 0.172936 0.058 Uiso 1 1 calc R U . . .
C54 C 1.0800(3) 0.8446(3) 0.32265(15) 0.0480(10) Uani 1 1 d . . . . .
H54A H 1.099079 0.888629 0.297408 0.058 Uiso 1 1 calc R U . . .
H54B H 1.127706 0.791936 0.327473 0.058 Uiso 1 1 calc R U . . .
C44 C 0.5793(3) 1.0112(3) 0.34142(15) 0.0442(9) Uani 1 1 d . . . . .
H44A H 0.541092 0.998140 0.368308 0.066 Uiso 1 1 calc R U . . .
H44B H 0.538486 0.999738 0.308958 0.066 Uiso 1 1 calc R U . . .
H44C H 0.600822 1.077223 0.343378 0.066 Uiso 1 1 calc R U . . .
C55 C 0.9780(3) 0.8081(3) 0.30644(14) 0.0494(11) Uani 1 1 d . . . . .
H55A H 0.943793 0.846827 0.278580 0.059 Uiso 1 1 calc R U . . .
H55B H 0.980083 0.741926 0.294910 0.059 Uiso 1 1 calc R U . . .
C23 C 0.3018(3) 0.7799(3) 0.45725(17) 0.0514(11) Uani 1 1 d . . . . .
H23A H 0.279739 0.776540 0.421053 0.077 Uiso 1 1 calc R U . . .
H23B H 0.256344 0.819403 0.472654 0.077 Uiso 1 1 calc R U . . .
H23C H 0.303287 0.716230 0.471531 0.077 Uiso 1 1 calc R U . . .
C47 C 0.7538(3) 0.8165(3) 0.54926(13) 0.0522(11) Uani 1 1 d . . . . .
H47A H 0.750088 0.877543 0.565884 0.078 Uiso 1 1 calc R U . . .
H47B H 0.769020 0.766850 0.574539 0.078 Uiso 1 1 calc R U . . .
H47C H 0.690692 0.802730 0.528443 0.078 Uiso 1 1 calc R U . . .
C46 C 0.9348(3) 0.8252(3) 0.54879(14) 0.0521(11) Uani 1 1 d . . . . .
H46A H 0.985903 0.827882 0.527421 0.078 Uiso 1 1 calc R U . . .
H46B H 0.944679 0.769124 0.570220 0.078 Uiso 1 1 calc R U . . .
H46C H 0.938301 0.881968 0.569720 0.078 Uiso 1 1 calc R U . . .
C32 C 1.1218(3) 0.5050(3) 0.35401(14) 0.0489(10) Uani 1 1 d . . . . .
H32A H 1.158850 0.474943 0.330181 0.073 Uiso 1 1 calc R U . . .
H32B H 1.138750 0.475022 0.386875 0.073 Uiso 1 1 calc R U . . .
H32C H 1.138188 0.572302 0.356720 0.073 Uiso 1 1 calc R U . . .
B1 B 1.0189(3) 0.6818(4) 0.44593(17) 0.0342(9) Uani 1 1 d . . . . .
C22 C 0.3926(3) 0.9240(3) 0.44839(18) 0.0566(12) Uani 1 1 d . . . . .
H22A H 0.457072 0.954549 0.452689 0.085 Uiso 1 1 calc R U . . .
H22B H 0.349263 0.958656 0.467473 0.085 Uiso 1 1 calc R U . . .
H22C H 0.364176 0.923989 0.412850 0.085 Uiso 1 1 calc R U . . .
C21 C 0.4401(3) 0.8232(4) 0.52275(14) 0.0610(13) Uani 1 1 d . . . . .
H21A H 0.441553 0.758399 0.535601 0.091 Uiso 1 1 calc R U . . .
H21B H 0.395947 0.861504 0.539644 0.091 Uiso 1 1 calc R U . . .
H21C H 0.506303 0.850019 0.529108 0.091 Uiso 1 1 calc R U . . .
H1A H 0.961(2) 0.738(2) 0.4477(11) 0.032(9) Uiso 1 1 d . . . . .
H1B H 1.011(3) 0.653(3) 0.4163(18) 0.077(16) Uiso 1 1 d . . . . .
H1C H 1.014(3) 0.623(3) 0.4690(17) 0.076(14) Uiso 1 1 d . . . . .
H1D H 1.076(3) 0.712(3) 0.4535(15) 0.060(13) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.3634(18) . ?
Dy1 O3 2.387(2) . ?
Dy1 O2 2.393(2) . ?
Dy1 N1 2.305(2) . ?
Dy1 N2 2.288(2) . ?
Dy1 B1 2.707(4) . ?
Dy1 H1A 2.25(3) . ?
Dy1 H1B 2.38(5) . ?
O1 C1 1.390(3) . ?
O1 C13 1.397(3) . ?
O3 C52 1.454(4) . ?
O3 C55 1.439(4) . ?
O2 C48 1.452(4) . ?
O2 C51 1.444(4) . ?
N1 C2 1.401(3) . ?
N1 C24 1.427(3) . ?
N2 C12 1.391(3) . ?
N2 C36 1.428(4) . ?
C1 C2 1.408(4) . ?
C1 C6 1.371(4) . ?
C8 C7 1.531(4) . ?
C8 C13 1.371(4) . ?
C8 C9 1.407(4) . ?
C7 C6 1.537(4) . ?
C7 C15 1.532(4) . ?
C7 C14 1.541(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(4) . ?
C5 C4 1.389(4) . ?
C2 C3 1.387(4) . ?
C24 C25 1.412(4) . ?
C24 C29 1.411(4) . ?
C41 C36 1.404(4) . ?
C41 C40 1.405(5) . ?
C41 C45 1.518(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.404(4) . ?
C13 C12 1.403(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.400(4) . ?
C11 C12 1.395(4) . ?
C10 C20 1.535(4) . ?
C36 C37 1.408(4) . ?
C25 C26 1.403(4) . ?
C25 C30 1.527(4) . ?
C4 C16 1.534(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.371(5) . ?
C29 C28 1.395(4) . ?
C29 C33 1.527(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.377(5) . ?
C37 C38 1.388(4) . ?
C37 C42 1.524(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.375(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.375(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.539(4) . ?
C16 C17 1.530(5) . ?
C16 C19 1.534(4) . ?
C30 H30 1.0000 . ?
C30 C31 1.520(5) . ?
C30 C32 1.526(5) . ?
C28 H28 0.9500 . ?
C33 H33 1.0000 . ?
C33 C34 1.533(4) . ?
C33 C35 1.528(5) . ?
C42 H42 1.0000 . ?
C42 C43 1.539(4) . ?
C42 C44 1.534(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C45 H45 1.0000 . ?
C45 C47 1.534(4) . ?
C45 C46 1.520(5) . ?
C39 H39 0.9500 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.527(5) . ?
C50 C51 1.517(5) . ?
C20 C23 1.517(4) . ?
C20 C22 1.525(5) . ?
C20 C21 1.505(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C48 1.507(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C52 1.504(4) . ?
C53 C54 1.519(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.499(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
B1 H1A 1.13(3) . ?
B1 H1B 0.89(5) . ?
B1 H1C 1.05(5) . ?
B1 H1D 0.89(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
O1 Dy1 O3 130.37(7) . . ?
O1 Dy1 O2 71.39(7) . . ?
O1 Dy1 B1 148.71(11) . . ?
O1 Dy1 H1A 143.6(8) . . ?
O1 Dy1 H1B 148.3(12) . . ?
O3 Dy1 O2 158.22(8) . . ?
O3 Dy1 B1 80.60(11) . . ?
O3 Dy1 H1A 75.6(8) . . ?
O3 Dy1 H1B 78.8(12) . . ?
O2 Dy1 B1 77.79(11) . . ?
O2 Dy1 H1A 85.7(8) . . ?
O2 Dy1 H1B 79.9(11) . . ?
N1 Dy1 O1 67.18(7) . . ?
N1 Dy1 O3 99.87(7) . . ?
N1 Dy1 O2 87.83(8) . . ?
N1 Dy1 B1 117.61(12) . . ?
N1 Dy1 H1A 141.6(9) . . ?
N1 Dy1 H1B 99.2(12) . . ?
N2 Dy1 O1 66.53(7) . . ?
N2 Dy1 O3 94.10(8) . . ?
N2 Dy1 O2 96.77(8) . . ?
N2 Dy1 N1 129.00(8) . . ?
N2 Dy1 B1 112.96(12) . . ?
N2 Dy1 H1A 89.4(9) . . ?
N2 Dy1 H1B 131.7(12) . . ?
B1 Dy1 H1A 24.3(9) . . ?
B1 Dy1 H1B 18.9(12) . . ?
H1A Dy1 H1B 42.4(14) . . ?
C1 O1 Dy1 118.89(15) . . ?
C1 O1 C13 118.7(2) . . ?
C13 O1 Dy1 120.39(16) . . ?
C52 O3 Dy1 123.64(17) . . ?
C55 O3 Dy1 127.4(2) . . ?
C55 O3 C52 105.1(2) . . ?
C48 O2 Dy1 125.82(17) . . ?
C51 O2 Dy1 126.2(2) . . ?
C51 O2 C48 107.5(2) . . ?
C2 N1 Dy1 118.47(16) . . ?
C2 N1 C24 117.2(2) . . ?
C24 N1 Dy1 123.88(17) . . ?
C12 N2 Dy1 120.98(18) . . ?
C12 N2 C36 116.5(2) . . ?
C36 N2 Dy1 122.48(16) . . ?
O1 C1 C2 112.3(2) . . ?
C6 C1 O1 122.9(2) . . ?
C6 C1 C2 124.8(3) . . ?
C13 C8 C7 121.9(2) . . ?
C13 C8 C9 116.2(3) . . ?
C9 C8 C7 121.8(2) . . ?
C8 C7 C6 110.2(2) . . ?
C8 C7 C15 110.2(2) . . ?
C8 C7 C14 108.8(2) . . ?
C6 C7 C14 109.5(2) . . ?
C15 C7 C6 109.8(2) . . ?
C15 C7 C14 108.4(2) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(3) . . ?
N1 C2 C1 117.5(2) . . ?
C3 C2 N1 126.4(2) . . ?
C3 C2 C1 116.1(2) . . ?
C1 C6 C7 122.3(2) . . ?
C1 C6 C5 116.6(2) . . ?
C5 C6 C7 121.1(2) . . ?
C25 C24 N1 120.3(3) . . ?
C29 C24 N1 119.8(3) . . ?
C29 C24 C25 119.6(2) . . ?
C36 C41 C40 118.4(3) . . ?
C36 C41 C45 121.5(3) . . ?
C40 C41 C45 120.1(3) . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 121.9(3) . . ?
C4 C3 H3 119.0 . . ?
O1 C13 C12 111.4(2) . . ?
C8 C13 O1 123.2(2) . . ?
C8 C13 C12 125.4(2) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.7(3) . . ?
C10 C9 H9 119.1 . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C12 C11 C10 121.6(3) . . ?
C9 C10 C11 119.1(3) . . ?
C9 C10 C20 121.8(3) . . ?
C11 C10 C20 119.1(3) . . ?
N2 C12 C13 117.2(2) . . ?
N2 C12 C11 127.0(3) . . ?
C11 C12 C13 115.9(2) . . ?
C41 C36 N2 120.7(3) . . ?
C41 C36 C37 119.9(3) . . ?
C37 C36 N2 119.3(3) . . ?
C24 C25 C30 121.6(2) . . ?
C26 C25 C24 118.9(3) . . ?
C26 C25 C30 119.5(3) . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 C16 122.6(3) . . ?
C3 C4 C16 118.8(2) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 C41 121.2(3) . . ?
C39 C40 H40 119.4 . . ?
C24 C29 C33 122.2(2) . . ?
C28 C29 C24 118.9(3) . . ?
C28 C29 C33 118.9(3) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.2(3) . . ?
C27 C26 H26 119.4 . . ?
C36 C37 C42 121.8(3) . . ?
C38 C37 C36 119.2(3) . . ?
C38 C37 C42 118.9(3) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.0(3) . . ?
C39 C38 H38 119.5 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.7(3) . . ?
C28 C27 H27 120.2 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C16 C18 110.5(3) . . ?
C4 C16 C19 112.0(2) . . ?
C17 C16 C4 108.7(3) . . ?
C17 C16 C18 109.0(3) . . ?
C17 C16 C19 109.2(3) . . ?
C19 C16 C18 107.4(3) . . ?
C25 C30 H30 107.1 . . ?
C31 C30 C25 110.6(3) . . ?
C31 C30 H30 107.1 . . ?
C31 C30 C32 110.3(3) . . ?
C32 C30 C25 114.3(3) . . ?
C32 C30 H30 107.1 . . ?
C29 C28 H28 119.2 . . ?
C27 C28 C29 121.6(3) . . ?
C27 C28 H28 119.2 . . ?
C29 C33 H33 107.9 . . ?
C29 C33 C34 111.3(3) . . ?
C29 C33 C35 111.8(3) . . ?
C34 C33 H33 107.9 . . ?
C35 C33 H33 107.9 . . ?
C35 C33 C34 109.9(3) . . ?
C37 C42 H42 108.1 . . ?
C37 C42 C43 111.2(3) . . ?
C37 C42 C44 111.5(3) . . ?
C43 C42 H42 108.1 . . ?
C44 C42 H42 108.1 . . ?
C44 C42 C43 109.6(3) . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C41 C45 H45 107.2 . . ?
C41 C45 C47 110.5(3) . . ?
C41 C45 C46 114.3(3) . . ?
C47 C45 H45 107.2 . . ?
C46 C45 H45 107.2 . . ?
C46 C45 C47 110.0(3) . . ?
C40 C39 C38 120.0(3) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
H50A C50 H50B 108.8 . . ?
C49 C50 H50A 110.7 . . ?
C49 C50 H50B 110.7 . . ?
C51 C50 H50A 110.7 . . ?
C51 C50 H50B 110.7 . . ?
C51 C50 C49 105.0(3) . . ?
C23 C20 C10 111.8(3) . . ?
C23 C20 C22 105.8(3) . . ?
C22 C20 C10 110.4(2) . . ?
C21 C20 C10 109.9(3) . . ?
C21 C20 C23 109.7(3) . . ?
C21 C20 C22 109.2(3) . . ?
C50 C49 H49A 111.1 . . ?
C50 C49 H49B 111.1 . . ?
H49A C49 H49B 109.1 . . ?
C48 C49 C50 103.1(3) . . ?
C48 C49 H49A 111.1 . . ?
C48 C49 H49B 111.1 . . ?
H53A C53 H53B 108.9 . . ?
C52 C53 H53A 110.8 . . ?
C52 C53 H53B 110.8 . . ?
C52 C53 C54 104.5(3) . . ?
C54 C53 H53A 110.8 . . ?
C54 C53 H53B 110.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O2 C48 C49 103.8(3) . . ?
O2 C48 H48A 111.0 . . ?
O2 C48 H48B 111.0 . . ?
C49 C48 H48A 111.0 . . ?
C49 C48 H48B 111.0 . . ?
H48A C48 H48B 109.0 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C52 C53 105.3(3) . . ?
O3 C52 H52A 110.7 . . ?
O3 C52 H52B 110.7 . . ?
C53 C52 H52A 110.7 . . ?
C53 C52 H52B 110.7 . . ?
H52A C52 H52B 108.8 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 . . ?
O2 C51 C50 106.7(3) . . ?
O2 C51 H51A 110.4 . . ?
O2 C51 H51B 110.4 . . ?
C50 C51 H51A 110.4 . . ?
C50 C51 H51B 110.4 . . ?
H51A C51 H51B 108.6 . . ?
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 . . ?
C53 C54 H54A 110.7 . . ?
C53 C54 H54B 110.7 . . ?
H54A C54 H54B 108.8 . . ?
C55 C54 C53 105.2(3) . . ?
C55 C54 H54A 110.7 . . ?
C55 C54 H54B 110.7 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O3 C55 C54 107.2(3) . . ?
O3 C55 H55A 110.3 . . ?
O3 C55 H55B 110.3 . . ?
C54 C55 H55A 110.3 . . ?
C54 C55 H55B 110.3 . . ?
H55A C55 H55B 108.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Dy1 B1 H1A 54.9(16) . . ?
Dy1 B1 H1B 60(3) . . ?
Dy1 B1 H1C 105(2) . . ?
Dy1 B1 H1D 142(3) . . ?
H1A B1 H1B 112(3) . . ?
H1A B1 H1C 115(3) . . ?
H1A B1 H1D 105(3) . . ?
H1B B1 H1C 99(4) . . ?
H1B B1 H1D 114(4) . . ?
H1C B1 H1D 112(3) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
Dy1 O1 C1 C2 -21.1(3) . . . . ?
Dy1 O1 C1 C6 160.0(2) . . . . ?
Dy1 O1 C13 C8 -161.3(2) . . . . ?
Dy1 O1 C13 C12 18.1(3) . . . . ?
Dy1 O3 C52 C53 122.6(2) . . . . ?
Dy1 O3 C55 C54 -126.1(3) . . . . ?
Dy1 O2 C48 C49 -151.1(2) . . . . ?
Dy1 O2 C51 C50 165.9(2) . . . . ?
Dy1 N1 C2 C1 15.3(3) . . . . ?
Dy1 N1 C2 C3 -163.2(2) . . . . ?
Dy1 N1 C24 C25 72.9(3) . . . . ?
Dy1 N1 C24 C29 -101.0(3) . . . . ?
Dy1 N2 C12 C13 -9.7(3) . . . . ?
Dy1 N2 C12 C11 169.9(2) . . . . ?
Dy1 N2 C36 C41 -77.9(3) . . . . ?
Dy1 N2 C36 C37 99.0(3) . . . . ?
O1 C1 C2 N1 3.9(3) . . . . ?
O1 C1 C2 C3 -177.5(2) . . . . ?
O1 C1 C6 C7 -2.3(4) . . . . ?
O1 C1 C6 C5 178.8(2) . . . . ?
O1 C13 C12 N2 -5.5(3) . . . . ?
O1 C13 C12 C11 174.9(2) . . . . ?
N1 C2 C3 C4 176.5(3) . . . . ?
N1 C24 C25 C26 -170.5(3) . . . . ?
N1 C24 C25 C30 12.0(4) . . . . ?
N1 C24 C29 C28 171.8(3) . . . . ?
N1 C24 C29 C33 -6.3(4) . . . . ?
N2 C36 C37 C38 -172.9(2) . . . . ?
N2 C36 C37 C42 6.7(4) . . . . ?
C1 O1 C13 C8 2.3(4) . . . . ?
C1 O1 C13 C12 -178.3(2) . . . . ?
C1 C2 C3 C4 -2.0(4) . . . . ?
C8 C7 C6 C1 8.6(4) . . . . ?
C8 C7 C6 C5 -172.6(3) . . . . ?
C8 C13 C12 N2 173.9(3) . . . . ?
C8 C13 C12 C11 -5.8(4) . . . . ?
C8 C9 C10 C11 -2.8(4) . . . . ?
C8 C9 C10 C20 179.0(3) . . . . ?
C7 C8 C13 O1 5.3(4) . . . . ?
C7 C8 C13 C12 -174.0(3) . . . . ?
C7 C8 C9 C10 178.5(3) . . . . ?
C5 C4 C16 C18 124.5(3) . . . . ?
C5 C4 C16 C17 -116.0(3) . . . . ?
C5 C4 C16 C19 4.9(4) . . . . ?
C2 N1 C24 C25 -114.8(3) . . . . ?
C2 N1 C24 C29 71.3(3) . . . . ?
C2 C1 C6 C7 179.0(3) . . . . ?
C2 C1 C6 C5 0.1(4) . . . . ?
C2 C3 C4 C5 1.2(4) . . . . ?
C2 C3 C4 C16 -176.4(3) . . . . ?
C6 C1 C2 N1 -177.3(3) . . . . ?
C6 C1 C2 C3 1.4(4) . . . . ?
C6 C5 C4 C3 0.4(4) . . . . ?
C6 C5 C4 C16 177.9(3) . . . . ?
C24 N1 C2 C1 -157.5(3) . . . . ?
C24 N1 C2 C3 24.0(4) . . . . ?
C24 C25 C26 C27 -1.9(5) . . . . ?
C24 C25 C30 C31 86.1(3) . . . . ?
C24 C25 C30 C32 -148.7(3) . . . . ?
C24 C29 C28 C27 -0.9(5) . . . . ?
C24 C29 C33 C34 -111.7(3) . . . . ?
C24 C29 C33 C35 125.0(3) . . . . ?
C41 C36 C37 C38 4.0(4) . . . . ?
C41 C36 C37 C42 -176.3(3) . . . . ?
C41 C40 C39 C38 1.7(5) . . . . ?
C3 C4 C16 C18 -58.0(4) . . . . ?
C3 C4 C16 C17 61.5(4) . . . . ?
C3 C4 C16 C19 -177.7(3) . . . . ?
C13 O1 C1 C2 175.1(2) . . . . ?
C13 O1 C1 C6 -3.8(4) . . . . ?
C13 C8 C7 C6 -10.0(4) . . . . ?
C13 C8 C7 C15 -131.3(3) . . . . ?
C13 C8 C7 C14 110.0(3) . . . . ?
C13 C8 C9 C10 1.2(4) . . . . ?
C9 C8 C7 C6 172.8(3) . . . . ?
C9 C8 C7 C15 51.5(3) . . . . ?
C9 C8 C7 C14 -67.2(3) . . . . ?
C9 C8 C13 O1 -177.4(2) . . . . ?
C9 C8 C13 C12 3.3(4) . . . . ?
C9 C10 C20 C23 -12.6(4) . . . . ?
C9 C10 C20 C22 -130.0(3) . . . . ?
C9 C10 C20 C21 109.4(4) . . . . ?
C11 C10 C20 C23 169.2(3) . . . . ?
C11 C10 C20 C22 51.7(4) . . . . ?
C11 C10 C20 C21 -68.8(4) . . . . ?
C10 C11 C12 N2 -175.7(3) . . . . ?
C10 C11 C12 C13 3.9(4) . . . . ?
C12 N2 C36 C41 102.7(3) . . . . ?
C12 N2 C36 C37 -80.4(3) . . . . ?
C12 C11 C10 C9 0.1(4) . . . . ?
C12 C11 C10 C20 178.4(3) . . . . ?
C36 N2 C12 C13 169.7(2) . . . . ?
C36 N2 C12 C11 -10.7(4) . . . . ?
C36 C41 C40 C39 1.4(4) . . . . ?
C36 C41 C45 C47 -90.6(4) . . . . ?
C36 C41 C45 C46 144.6(3) . . . . ?
C36 C37 C38 C39 -0.9(4) . . . . ?
C36 C37 C42 C43 -112.1(3) . . . . ?
C36 C37 C42 C44 125.2(3) . . . . ?
C25 C24 C29 C28 -2.1(4) . . . . ?
C25 C24 C29 C33 179.7(3) . . . . ?
C25 C26 C27 C28 -1.1(5) . . . . ?
C4 C5 C6 C1 -1.1(4) . . . . ?
C4 C5 C6 C7 -180.0(3) . . . . ?
C40 C41 C36 N2 172.6(2) . . . . ?
C40 C41 C36 C37 -4.3(4) . . . . ?
C40 C41 C45 C47 86.6(4) . . . . ?
C40 C41 C45 C46 -38.1(4) . . . . ?
C29 C24 C25 C26 3.5(4) . . . . ?
C29 C24 C25 C30 -174.0(3) . . . . ?
C26 C25 C30 C31 -91.3(3) . . . . ?
C26 C25 C30 C32 33.9(4) . . . . ?
C26 C27 C28 C29 2.5(5) . . . . ?
C37 C38 C39 C40 -2.0(5) . . . . ?
C38 C37 C42 C43 67.5(4) . . . . ?
C38 C37 C42 C44 -55.1(4) . . . . ?
C15 C7 C6 C1 130.1(3) . . . . ?
C15 C7 C6 C5 -51.0(4) . . . . ?
C30 C25 C26 C27 175.7(3) . . . . ?
C28 C29 C33 C34 70.1(4) . . . . ?
C28 C29 C33 C35 -53.1(4) . . . . ?
C33 C29 C28 C27 177.3(3) . . . . ?
C42 C37 C38 C39 179.5(3) . . . . ?
C14 C7 C6 C1 -111.0(3) . . . . ?
C14 C7 C6 C5 67.8(3) . . . . ?
C45 C41 C36 N2 -10.1(4) . . . . ?
C45 C41 C36 C37 173.1(3) . . . . ?
C45 C41 C40 C39 -175.9(3) . . . . ?
C50 C49 C48 O2 -35.9(3) . . . . ?
C49 C50 C51 O2 -1.7(4) . . . . ?
C53 C54 C55 O3 -14.9(5) . . . . ?
C48 O2 C51 C50 -21.4(4) . . . . ?
C52 O3 C55 C54 32.0(4) . . . . ?
C52 C53 C54 C55 -7.2(4) . . . . ?
C51 O2 C48 C49 36.2(3) . . . . ?
C51 C50 C49 C48 22.9(4) . . . . ?
C54 C53 C52 O3 26.5(4) . . . . ?
C55 O3 C52 C53 -36.5(4) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in mineral oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ah174
_database_code_depnum_ccdc_archive 'CCDC 2224075'
loop_
_audit_author_name
_audit_author_address
'Luca Muenzfeld'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;
_audit_creation_date             2022-04-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
# start Validation Reply Form
_vrf_PLAT971_ah174               
;
PROBLEM: Check Calcd Resid. Dens.  1.21 Ang From P1 3.25 eA-3  
RESPONSE: The residual density is located in the middle of the P3(3-) moiety and
is probably not correctly assigned during the refinement of the molecular 
structure due to the use of rigid spherical form factors (ShelXL) for the 
phosphorus atoms. A disordered, triply charged counterion, occupying the
three ring positions as well as the ring center of the P3 unit
cannot be modelled to any chemical sense. 
;
# end Validation Reply Form

_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
gamer@kit.edu
luca.muenzfeld@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C102 H140 K N6 O2 P3 Y2, 2(C7 H8)'
_chemical_formula_sum            'C116 H156 K N4 O4 P3 Y2'
_chemical_formula_weight         1980.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
K K 0.3778 0.8310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.4654 1.5873 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.5819(6)
_cell_length_b                   24.1585(4)
_cell_length_c                   16.5122(3)
_cell_angle_alpha                90
_cell_angle_beta                 119.7260(10)
_cell_angle_gamma                90
_cell_volume                     10940.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32053
_cell_measurement_temperature    180
_cell_measurement_theta_max      64.25
_cell_measurement_theta_min      2.82
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.716
_exptl_absorpt_coefficient_mu    1.706
_exptl_absorpt_correction_T_max  0.5492
_exptl_absorpt_correction_T_min  0.1330
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4216
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
30 -1 25 0.0649
4 -10 9 0.3776
25 3 -30 0.0519
-30 1 7 0.0717

_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.02
_exptl_crystal_size_rad          0.100
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34539
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         64.079
_diffrn_reflns_theta_min         2.821
_diffrn_ambient_temperature      180
_diffrn_detector                 EIGER4M
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details      
;
 986 frames, detector distance = 80 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           3.57
_diffrn_source_power             0.250
_diffrn_source_voltage           70
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9421
_reflns_number_total             12995
_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 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)'
_computing_data_reduction        
;
X-Area Integrate 1.78.0.0 (STOE, 2020)
X-Area LANA 1.78.0.0 (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         2.835
_refine_diff_density_min         -1.438
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         12995
_refine_ls_number_restraints     181
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0646
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1360P)²+10.8069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1946
_refine_ls_wR_factor_ref         0.2127
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C16A-C17 \\sim C17B-C17 \\sim C17A-C17 \\sim C18B-C17 \\sim C18A-C17 \\sim
C16B-C17
 with sigma of 0.05
 C48A-C49 \\sim C48B-C49 \\sim C46B-C47B \\sim C46A-C47A
 with sigma of 0.05
 O2-C49 \\sim O2-C46B \\sim O2-C46A
 with sigma of 0.05
 C48B-C47B \\sim C48A-C47A
 with sigma of 0.05
 C42A-C40A \\sim C40A-C41A \\sim C40B-C41B \\sim C42B-C40B
 with sigma of 0.05
3. Uiso/Uaniso restraints and constraints
C19 \\sim C20 \\sim C21 \\sim C18: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.001 within 2A
C46A \\sim C47A \\sim C48A \\sim C49 \\sim O2: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O2 \\sim C49 \\sim C48B \\sim C47B \\sim C46B: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C56 \\sim C50 \\sim C55 \\sim C54 \\sim C53 \\sim C52 \\sim C51: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C33 \\sim C31 \\sim C32: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C40B \\sim C41B \\sim C42B: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C42A \\sim C40A \\sim C41A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
4. Others
 Fixed Sof: C16A(0.7) H16A(0.7) H16B(0.7) H16C(0.7) C46A(0.5) H46A(0.5)
 H46B(0.5) C17A(0.7) H17A(0.7) H17B(0.7) H17C(0.7) C18A(0.7) H18A(0.7)
 H18B(0.7) H18C(0.7) C18B(0.3) H18D(0.3) H18E(0.3) H18F(0.3) C17B(0.3)
 H17D(0.3) H17E(0.3) H17F(0.3) C16B(0.3) H16D(0.3) H16E(0.3) H16F(0.3)
 C47A(0.5) H47A(0.5) H47B(0.5) C48B(0.5) H48A(0.5) H48B(0.5) H49C(0.5)
 H49D(0.5) H49A(0.5) H49B(0.5) C46B(0.5) H46C(0.5) H46D(0.5) C47B(0.5)
 H47C(0.5) H47D(0.5) C48A(0.5) H48C(0.5) H48D(0.5) C40B(0.5) H40B(0.5)
 C41B(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C42B(0.5) H42A(0.5) H42B(0.5)
 H42C(0.5) C42A(0.5) H42D(0.5) H42E(0.5) H42F(0.5) C40A(0.5) H40A(0.5)
 C41A(0.5) H41D(0.5) H41E(0.5) H41F(0.5)
5.a Ternary CH refined with riding coordinates:
 C28(H28), C31(H31), C43(H43), C40B(H40B), C40A(H40A)
5.b Secondary CH2 refined with riding coordinates:
 C46A(H46A,H46B), C47A(H47A,H47B), C48B(H48A,H48B), C49(H49C,H49D), C49(H49A,
 H49B), C46B(H46C,H46D), C47B(H47C,H47D), C48A(H48C,H48D)
5.c Me refined with riding coordinates:
 C56(H56A,H56B,H56C), C41B(H41A,H41B,H41C), C42B(H42A,H42B,H42C), C42A(H42D,
 H42E,H42F), C41A(H41D,H41E,H41F)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C26(H26), C9(H9), C5(H5), C24(H24), C11(H11), C25(H25), C36(H36),
 C38(H38), C37(H37), C55(H55), C54(H54), C53(H53), C52(H52), C51(H51)
5.e Fitted hexagon refined as free rotating group:
 C50(C55,C54,C53,C52,C51)
5.f Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C30(H30A,H30B,H30C), C33(H33A,H33B,
 H33C), C29(H29A,H29B,H29C), C20(H20A,H20B,H20C), C44(H44A,H44B,H44C), C21(H21A,
 H21B,H21C), C19(H19A,H19B,H19C), C32(H32A,H32B,H32C), C45(H45A,H45B,H45C),
 C16A(H16A,H16B,H16C), C17A(H17A,H17B,H17C), C18A(H18A,H18B,H18C), C18B(H18D,
 H18E,H18F), C17B(H17D,H17E,H17F), C16B(H16D,H16E,H16F)
;
_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
Y1 Y 0.57739(2) 0.74155(2) 0.73384(2) 0.03821(12) Uani 1 1 d . . . . .
K1 K 0.500000 0.59035(6) 0.750000 0.0636(4) Uani 1 2 d S T P . .
P1 P 0.47788(4) 0.71304(5) 0.67208(8) 0.0525(3) Uani 1 1 d . . . . .
P2 P 0.500000 0.79090(7) 0.750000 0.0639(4) Uani 1 2 d S T P . .
O1 O 0.64511(10) 0.74814(10) 0.70420(18) 0.0430(6) Uani 1 1 d . . . . .
N1 N 0.61900(10) 0.65726(12) 0.75652(19) 0.0374(6) Uani 1 1 d . . . . .
N2 N 0.56292(11) 0.80164(13) 0.6147(2) 0.0450(7) Uani 1 1 d . . . . .
O2 O 0.63241(13) 0.78692(15) 0.8692(2) 0.0687(8) Uani 1 1 d D U . . .
C1 C 0.67593(12) 0.70234(15) 0.7219(2) 0.0388(7) Uani 1 1 d . . . . .
C2 C 0.66078(12) 0.65483(15) 0.7490(2) 0.0393(7) Uani 1 1 d . . . . .
C22 C 0.60396(12) 0.60468(14) 0.7697(3) 0.0400(7) Uani 1 1 d . . . . .
C13 C 0.64187(13) 0.78449(14) 0.6351(2) 0.0410(7) Uani 1 1 d . . . . .
C8 C 0.67997(14) 0.79006(16) 0.6169(3) 0.0449(8) Uani 1 1 d . . . . .
C23 C 0.57730(14) 0.56899(15) 0.6909(3) 0.0450(8) Uani 1 1 d . . . . .
C27 C 0.61527(14) 0.58567(17) 0.8591(3) 0.0476(8) Uani 1 1 d . . . . .
C3 C 0.68999(13) 0.60755(17) 0.7639(3) 0.0470(8) Uani 1 1 d . . . . .
H3 H 0.681841 0.574421 0.784035 0.056 Uiso 1 1 calc R U . . .
C12 C 0.59750(14) 0.81151(16) 0.5879(3) 0.0463(8) Uani 1 1 d . . . . .
C6 C 0.71586(13) 0.70492(17) 0.7088(2) 0.0432(8) Uani 1 1 d . . . . .
C34 C 0.52082(15) 0.83682(17) 0.5681(3) 0.0535(10) Uani 1 1 d . . . . .
C26 C 0.60091(16) 0.53246(18) 0.8679(3) 0.0574(10) Uani 1 1 d . . . . .
H26 H 0.608811 0.519509 0.928091 0.069 Uiso 1 1 calc R U . . .
C28 C 0.56454(15) 0.58811(18) 0.5933(3) 0.0526(9) Uani 1 1 d . . . . .
H28 H 0.580785 0.624617 0.599391 0.063 Uiso 1 1 calc R U . . .
C4 C 0.73003(14) 0.60710(18) 0.7505(3) 0.0510(9) Uani 1 1 d . . . . .
C9 C 0.67241(16) 0.82508(19) 0.5431(3) 0.0544(10) Uani 1 1 d . . . . .
H9 H 0.697570 0.829873 0.528042 0.065 Uiso 1 1 calc R U . . .
C5 C 0.74281(14) 0.65678(19) 0.7242(3) 0.0510(9) Uani 1 1 d . . . . .
H5 H 0.770747 0.657523 0.716707 0.061 Uiso 1 1 calc R U . . .
C24 C 0.56446(17) 0.51710(18) 0.7050(4) 0.0572(10) Uani 1 1 d . . . . .
H24 H 0.547221 0.493225 0.652995 0.069 Uiso 1 1 calc R U . . .
C7 C 0.72796(14) 0.76010(17) 0.6780(3) 0.0477(8) Uani 1 1 d . . . . .
C11 C 0.59148(16) 0.84653(18) 0.5146(3) 0.0568(10) Uani 1 1 d . . . . .
H11 H 0.561735 0.866221 0.480170 0.068 Uiso 1 1 calc R U . . .
C25 C 0.57605(19) 0.49853(19) 0.7934(4) 0.0684(13) Uani 1 1 d . . . . .
H25 H 0.566659 0.462522 0.801608 0.082 Uiso 1 1 calc R U . . .
C31 C 0.64490(17) 0.6210(2) 0.9443(3) 0.0606(11) Uani 1 1 d . U . . .
H31 H 0.641522 0.660384 0.923518 0.073 Uiso 1 1 calc R U . . .
C14 C 0.75748(18) 0.7510(2) 0.6294(4) 0.0596(11) Uani 1 1 d . . . . .
H14A H 0.737718 0.730830 0.570997 0.089 Uiso 1 1 calc R U . . .
H14B H 0.786765 0.729520 0.669981 0.089 Uiso 1 1 calc R U . . .
H14C H 0.767019 0.786932 0.615733 0.089 Uiso 1 1 calc R U . . .
C10 C 0.62806(17) 0.8530(2) 0.4915(3) 0.0596(11) Uani 1 1 d . . . . .
C35 C 0.52231(19) 0.8902(2) 0.6028(4) 0.0671(12) Uani 1 1 d . . . . .
C15 C 0.75824(16) 0.7966(2) 0.7656(3) 0.0635(12) Uani 1 1 d . . . . .
H15A H 0.765657 0.832046 0.746668 0.095 Uiso 1 1 calc R U . . .
H15B H 0.788717 0.777524 0.808070 0.095 Uiso 1 1 calc R U . . .
H15C H 0.739446 0.803099 0.797336 0.095 Uiso 1 1 calc R U . . .
C30 C 0.50943(19) 0.5966(3) 0.5324(4) 0.0744(14) Uani 1 1 d . . . . .
H30A H 0.492624 0.561355 0.525444 0.112 Uiso 1 1 calc R U . . .
H30B H 0.502083 0.610199 0.470859 0.112 Uiso 1 1 calc R U . . .
H30C H 0.498340 0.623757 0.561971 0.112 Uiso 1 1 calc R U . . .
C17 C 0.75951(17) 0.5541(2) 0.7660(4) 0.0671(13) Uani 1 1 d D . . . .
C18 C 0.6203(2) 0.8896(3) 0.4083(4) 0.0899(10) Uani 1 1 d . U . . .
C39 C 0.47870(18) 0.8181(2) 0.4873(3) 0.0672(12) Uani 1 1 d . . . . .
C36 C 0.4806(3) 0.9243(2) 0.5565(5) 0.0901(19) Uani 1 1 d . . . . .
H36 H 0.480769 0.960449 0.579212 0.108 Uiso 1 1 calc R U . . .
C33 C 0.6287(2) 0.6171(3) 1.0176(4) 0.0783(15) Uani 1 1 d . U . . .
H33A H 0.593407 0.622799 0.987603 0.117 Uiso 1 1 calc R U . . .
H33B H 0.645461 0.645647 1.065264 0.117 Uiso 1 1 calc R U . . .
H33C H 0.636974 0.580486 1.046931 0.117 Uiso 1 1 calc R U . . .
C29 C 0.5832(2) 0.5479(2) 0.5474(4) 0.0752(14) Uani 1 1 d . . . . .
H29A H 0.618815 0.545540 0.584587 0.113 Uiso 1 1 calc R U . . .
H29B H 0.573843 0.561095 0.484528 0.113 Uiso 1 1 calc R U . . .
H29C H 0.569001 0.511283 0.543318 0.113 Uiso 1 1 calc R U . . .
C38 C 0.4389(2) 0.8536(3) 0.4438(4) 0.0876(17) Uani 1 1 d . . . . .
H38 H 0.410562 0.841892 0.388649 0.105 Uiso 1 1 calc R U . . .
C37 C 0.4400(3) 0.9051(3) 0.4791(6) 0.106(2) Uani 1 1 d . . . . .
H37 H 0.411926 0.928085 0.449151 0.127 Uiso 1 1 calc R U . . .
C43 C 0.4769(2) 0.7623(3) 0.4460(4) 0.0810(16) Uani 1 1 d . . . . .
H43 H 0.504170 0.739941 0.495129 0.097 Uiso 1 1 calc R U . . .
C20 C 0.6534(2) 0.9382(3) 0.4432(4) 0.0925(11) Uani 1 1 d . U . . .
H20A H 0.643733 0.962272 0.478931 0.139 Uiso 1 1 calc R U . . .
H20B H 0.651354 0.958775 0.390206 0.139 Uiso 1 1 calc R U . . .
H20C H 0.686973 0.925494 0.483334 0.139 Uiso 1 1 calc R U . . .
C50 C 0.62855(18) 0.6547(2) 0.4082(3) 0.0960(17) Uani 1 1 d G U . . .
C55 C 0.6676(2) 0.6234(2) 0.4733(3) 0.115(2) Uani 1 1 d G U . . .
H55 H 0.675007 0.622725 0.536506 0.138 Uiso 1 1 calc R U . . .
C54 C 0.69575(17) 0.5931(2) 0.4458(4) 0.139(3) Uani 1 1 d G U . . .
H54 H 0.722422 0.571697 0.490332 0.167 Uiso 1 1 calc R U . . .
C53 C 0.6849(2) 0.5941(2) 0.3533(5) 0.130(2) Uani 1 1 d G U . . .
H53 H 0.704131 0.573343 0.334588 0.157 Uiso 1 1 calc R U . . .
C52 C 0.6458(2) 0.6253(2) 0.2882(3) 0.122(2) Uani 1 1 d G U . . .
H52 H 0.638424 0.626015 0.225016 0.146 Uiso 1 1 calc R U . . .
C51 C 0.61768(17) 0.6557(2) 0.3157(3) 0.0995(18) Uani 1 1 d G U . . .
H51 H 0.591008 0.677043 0.271188 0.119 Uiso 1 1 calc R U . . .
C44 C 0.4303(3) 0.7300(3) 0.4159(4) 0.098(2) Uani 1 1 d . . . . .
H44A H 0.424862 0.725619 0.469057 0.147 Uiso 1 1 calc R U . . .
H44B H 0.433084 0.693402 0.393279 0.147 Uiso 1 1 calc R U . . .
H44C H 0.402748 0.749982 0.365784 0.147 Uiso 1 1 calc R U . . .
C21 C 0.5673(2) 0.9053(3) 0.3454(4) 0.0925(11) Uani 1 1 d . U . . .
H21A H 0.546866 0.872214 0.331301 0.139 Uiso 1 1 calc R U . . .
H21B H 0.563202 0.921120 0.287320 0.139 Uiso 1 1 calc R U . . .
H21C H 0.557639 0.932621 0.377042 0.139 Uiso 1 1 calc R U . . .
C19 C 0.6348(2) 0.8563(3) 0.3458(4) 0.0918(11) Uani 1 1 d . U . . .
H19A H 0.667442 0.840614 0.384169 0.138 Uiso 1 1 calc R U . . .
H19B H 0.634762 0.880774 0.298455 0.138 Uiso 1 1 calc R U . . .
H19C H 0.611294 0.826234 0.315008 0.138 Uiso 1 1 calc R U . . .
C32 C 0.6982(2) 0.6059(4) 0.9909(4) 0.104(2) Uani 1 1 d . U . . .
H32A H 0.702624 0.567674 1.013626 0.155 Uiso 1 1 calc R U . . .
H32B H 0.716927 0.630920 1.043511 0.155 Uiso 1 1 calc R U . . .
H32C H 0.709756 0.609266 0.945894 0.155 Uiso 1 1 calc R U . . .
C45 C 0.4863(3) 0.7676(4) 0.3642(6) 0.108(2) Uani 1 1 d . . . . .
H45A H 0.461294 0.791235 0.316015 0.162 Uiso 1 1 calc R U . . .
H45B H 0.485234 0.730825 0.338099 0.162 Uiso 1 1 calc R U . . .
H45C H 0.518540 0.784079 0.385883 0.162 Uiso 1 1 calc R U . . .
C56 C 0.6025(4) 0.6864(3) 0.4429(6) 0.125(3) Uani 1 1 d . U . . .
H56A H 0.575958 0.706670 0.391358 0.187 Uiso 1 1 calc R U . . .
H56B H 0.588998 0.661445 0.471148 0.187 Uiso 1 1 calc R U . . .
H56C H 0.624832 0.712681 0.489921 0.187 Uiso 1 1 calc R U . . .
C16A C 0.7244(3) 0.5096(4) 0.7007(7) 0.091(3) Uani 0.7 1 d D . P A 1
H16A H 0.693861 0.511019 0.702277 0.137 Uiso 0.7 1 calc R U P A 1
H16B H 0.739348 0.472983 0.721161 0.137 Uiso 0.7 1 calc R U P A 1
H16C H 0.717750 0.516392 0.636859 0.137 Uiso 0.7 1 calc R U P A 1
C46A C 0.6851(5) 0.7727(6) 0.9132(11) 0.079(3) Uani 0.5 1 d D U P B 1
H46A H 0.689713 0.734008 0.899261 0.095 Uiso 0.5 1 calc R U P B 1
H46B H 0.702322 0.797894 0.891935 0.095 Uiso 0.5 1 calc R U P B 1
C17A C 0.7774(4) 0.5334(5) 0.8657(7) 0.108(4) Uani 0.7 1 d D . P A 1
H17A H 0.799894 0.560622 0.910320 0.162 Uiso 0.7 1 calc R U P A 1
H17B H 0.794256 0.497980 0.874876 0.162 Uiso 0.7 1 calc R U P A 1
H17C H 0.749441 0.528541 0.875423 0.162 Uiso 0.7 1 calc R U P A 1
C18A C 0.8009(4) 0.5618(5) 0.7478(10) 0.107(4) Uani 0.7 1 d D . P A 1
H18A H 0.788675 0.577048 0.685093 0.160 Uiso 0.7 1 calc R U P A 1
H18B H 0.816549 0.525973 0.752343 0.160 Uiso 0.7 1 calc R U P A 1
H18C H 0.824743 0.587339 0.793983 0.160 Uiso 0.7 1 calc R U P A 1
C18B C 0.8132(6) 0.5650(8) 0.8353(17) 0.083(6) Uani 0.3 1 d D . P A 2
H18D H 0.826280 0.591522 0.808264 0.124 Uiso 0.3 1 calc R U P A 2
H18E H 0.831521 0.530226 0.848938 0.124 Uiso 0.3 1 calc R U P A 2
H18F H 0.816425 0.580244 0.893008 0.124 Uiso 0.3 1 calc R U P A 2
C17B C 0.7412(6) 0.5043(6) 0.7936(15) 0.067(4) Uani 0.3 1 d D . P A 2
H17D H 0.748511 0.508426 0.858303 0.101 Uiso 0.3 1 calc R U P A 2
H17E H 0.757357 0.471036 0.788049 0.101 Uiso 0.3 1 calc R U P A 2
H17F H 0.705924 0.500973 0.752563 0.101 Uiso 0.3 1 calc R U P A 2
C16B C 0.7593(8) 0.5390(8) 0.6728(14) 0.081(5) Uani 0.3 1 d D . P A 2
H16D H 0.725657 0.538588 0.620890 0.121 Uiso 0.3 1 calc R U P A 2
H16E H 0.774010 0.502461 0.678964 0.121 Uiso 0.3 1 calc R U P A 2
H16F H 0.778120 0.566760 0.660580 0.121 Uiso 0.3 1 calc R U P A 2
C47A C 0.7023(7) 0.7801(7) 1.0137(11) 0.089(3) Uani 0.5 1 d D U P B 1
H47A H 0.737966 0.786733 1.048638 0.106 Uiso 0.5 1 calc R U P B 1
H47B H 0.694910 0.747023 1.039700 0.106 Uiso 0.5 1 calc R U P B 1
C48B C 0.6594(4) 0.7942(8) 1.0282(8) 0.092(3) Uani 0.5 1 d D U P B 2
H48A H 0.654570 0.754472 1.035910 0.110 Uiso 0.5 1 calc R U P B 2
H48B H 0.661272 0.815910 1.080749 0.110 Uiso 0.5 1 calc R U P B 2
C49 C 0.6238(3) 0.8157(4) 0.9383(4) 0.109(2) Uani 1 1 d D U . . .
H49C H 0.627962 0.856101 0.935413 0.131 Uiso 0.5 1 calc R U P B 2
H49D H 0.590391 0.808308 0.926362 0.131 Uiso 0.5 1 calc R U P B 2
H49A H 0.606093 0.791531 0.959918 0.131 Uiso 0.5 1 calc R U P B 1
H49B H 0.604790 0.849972 0.911707 0.131 Uiso 0.5 1 calc R U P B 1
C46B C 0.6823(6) 0.7975(9) 0.9088(13) 0.104(4) Uani 0.5 1 d D U P B 2
H46C H 0.687371 0.831383 0.881002 0.125 Uiso 0.5 1 calc R U P B 2
H46D H 0.698355 0.766213 0.896005 0.125 Uiso 0.5 1 calc R U P B 2
C47B C 0.7040(7) 0.8049(10) 1.0124(14) 0.114(5) Uani 0.5 1 d D U P B 2
H47C H 0.717057 0.842866 1.031770 0.137 Uiso 0.5 1 calc R U P B 2
H47D H 0.730506 0.777902 1.047285 0.137 Uiso 0.5 1 calc R U P B 2
C48A C 0.6756(6) 0.8291(8) 1.0191(9) 0.107(4) Uani 0.5 1 d D U P B 1
H48C H 0.688375 0.863958 1.008025 0.129 Uiso 0.5 1 calc R U P B 1
H48D H 0.676499 0.831155 1.079833 0.129 Uiso 0.5 1 calc R U P B 1
C40B C 0.5687(7) 0.9154(8) 0.6868(16) 0.067(4) Uani 0.5 1 d D U P C 2
H40B H 0.595444 0.887418 0.708750 0.081 Uiso 0.5 1 calc R U P C 2
C41B C 0.5604(9) 0.9292(10) 0.7685(16) 0.080(4) Uani 0.5 1 d D U P C 2
H41A H 0.590329 0.944947 0.819751 0.120 Uiso 0.5 1 calc R U P C 2
H41B H 0.533857 0.956164 0.748136 0.120 Uiso 0.5 1 calc R U P C 2
H41C H 0.551785 0.895417 0.789785 0.120 Uiso 0.5 1 calc R U P C 2
C42B C 0.5825(8) 0.9657(9) 0.6438(17) 0.126(7) Uani 0.5 1 d D U P C 2
H42A H 0.586961 0.952571 0.592378 0.189 Uiso 0.5 1 calc R U P C 2
H42B H 0.556287 0.993223 0.620383 0.189 Uiso 0.5 1 calc R U P C 2
H42C H 0.612849 0.982498 0.691944 0.189 Uiso 0.5 1 calc R U P C 2
C42A C 0.6022(9) 0.9505(9) 0.6807(19) 0.132(7) Uani 0.5 1 d D U P C 1
H42D H 0.630587 0.957289 0.742207 0.197 Uiso 0.5 1 calc R U P C 1
H42E H 0.613024 0.936471 0.638290 0.197 Uiso 0.5 1 calc R U P C 1
H42F H 0.584105 0.985068 0.655925 0.197 Uiso 0.5 1 calc R U P C 1
C40A C 0.5677(13) 0.9058(12) 0.690(3) 0.120(8) Uani 0.5 1 d D U P C 1
H40A H 0.586808 0.871933 0.722101 0.143 Uiso 0.5 1 calc R U P C 1
C41A C 0.5574(16) 0.9398(14) 0.757(3) 0.151(11) Uani 0.5 1 d D U P C 1
H41D H 0.588312 0.949035 0.812845 0.226 Uiso 0.5 1 calc R U P C 1
H41E H 0.540370 0.974037 0.725976 0.226 Uiso 0.5 1 calc R U P C 1
H41F H 0.537060 0.918177 0.774641 0.226 Uiso 0.5 1 calc R U P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 K1 4.4759(12) . ?
Y1 P1 2.9368(10) 2_656 ?
Y1 P1 2.8658(11) . ?
Y1 P2 2.8485(8) . ?
Y1 O1 2.424(2) . ?
Y1 N1 2.351(3) . ?
Y1 N2 2.301(3) . ?
Y1 O2 2.316(3) . ?
K1 C22 3.153(3) 2_656 ?
K1 C22 3.153(3) . ?
K1 C23 3.089(3) 2_656 ?
K1 C23 3.088(3) . ?
K1 C27 3.163(4) . ?
K1 C27 3.163(4) 2_656 ?
K1 C26 3.122(5) 2_656 ?
K1 C26 3.123(5) . ?
K1 C24 3.055(4) . ?
K1 C24 3.055(4) 2_656 ?
K1 C25 3.081(5) . ?
K1 C25 3.082(5) 2_656 ?
P1 P1 2.238(2) 2_656 ?
P1 P2 2.1888(18) . ?
O1 C1 1.405(4) . ?
O1 C13 1.403(4) . ?
N1 C2 1.387(4) . ?
N1 C22 1.410(4) . ?
N2 C12 1.388(4) . ?
N2 C34 1.438(5) . ?
O2 C46A 1.489(16) . ?
O2 C49 1.470(7) . ?
O2 C46B 1.397(17) . ?
C1 C2 1.399(5) . ?
C1 C6 1.382(5) . ?
C2 C3 1.411(5) . ?
C22 C23 1.435(5) . ?
C22 C27 1.411(5) . ?
C13 C8 1.384(5) . ?
C13 C12 1.383(5) . ?
C8 C9 1.403(5) . ?
C8 C7 1.524(6) . ?
C23 C28 1.527(6) . ?
C23 C24 1.372(5) . ?
C27 C26 1.394(5) . ?
C27 C31 1.508(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(5) . ?
C12 C11 1.409(5) . ?
C6 C5 1.388(6) . ?
C6 C7 1.541(5) . ?
C34 C35 1.401(7) . ?
C34 C39 1.413(7) . ?
C26 H26 0.9500 . ?
C26 C25 1.357(7) . ?
C28 H28 1.0000 . ?
C28 C30 1.532(7) . ?
C28 C29 1.519(6) . ?
C4 C5 1.402(6) . ?
C4 C17 1.529(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.400(6) . ?
C5 H5 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.392(7) . ?
C7 C14 1.518(5) . ?
C7 C15 1.553(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.394(6) . ?
C25 H25 0.9500 . ?
C31 H31 1.0000 . ?
C31 C33 1.533(6) . ?
C31 C32 1.508(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C10 C18 1.548(6) . ?
C35 C36 1.415(7) . ?
C35 C40B 1.56(2) . ?
C35 C40A 1.49(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C17 C16A 1.536(11) . ?
C17 C17A 1.535(10) . ?
C17 C18A 1.491(8) . ?
C17 C18B 1.528(18) . ?
C17 C17B 1.499(15) . ?
C17 C16B 1.578(17) . ?
C18 C20 1.484(9) . ?
C18 C21 1.516(9) . ?
C18 C19 1.547(10) . ?
C39 C38 1.391(7) . ?
C39 C43 1.498(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.366(11) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C37 1.368(11) . ?
C37 H37 0.9500 . ?
C43 H43 1.0000 . ?
C43 C44 1.516(9) . ?
C43 C45 1.527(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C50 C55 1.3900 . ?
C50 C51 1.3900 . ?
C50 C56 1.435(9) . ?
C55 H55 0.9500 . ?
C55 C54 1.3900 . ?
C54 H54 0.9500 . ?
C54 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C51 1.3900 . ?
C51 H51 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C46A C47A 1.478(17) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C47A C48A 1.48(2) . ?
C48B H48A 0.9900 . ?
C48B H48B 0.9900 . ?
C48B C49 1.443(15) . ?
C48B C47B 1.58(2) . ?
C49 H49C 0.9900 . ?
C49 H49D 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C48A 1.548(15) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C46B C47B 1.51(2) . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C40B H40B 1.0000 . ?
C40B C41B 1.53(2) . ?
C40B C42B 1.57(2) . ?
C41B H41A 0.9800 . ?
C41B H41B 0.9800 . ?
C41B H41C 0.9800 . ?
C42B H42A 0.9800 . ?
C42B H42B 0.9800 . ?
C42B H42C 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C42A C40A 1.59(3) . ?
C40A H40A 1.0000 . ?
C40A C41A 1.54(3) . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 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
P1 Y1 K1 44.78(3) . . ?
P1 Y1 K1 44.90(2) 2_656 . ?
P1 Y1 P1 45.35(4) . 2_656 ?
P2 Y1 K1 79.44(3) . . ?
P2 Y1 P1 45.04(3) . . ?
P2 Y1 P1 44.43(3) . 2_656 ?
O1 Y1 K1 128.91(6) . . ?
O1 Y1 P1 159.64(7) . 2_656 ?
O1 Y1 P1 149.94(7) . . ?
O1 Y1 P2 151.08(7) . . ?
N1 Y1 K1 64.03(6) . . ?
N1 Y1 P1 106.03(7) . . ?
N1 Y1 P1 98.31(6) . 2_656 ?
N1 Y1 P2 141.77(7) . . ?
N1 Y1 O1 67.03(8) . . ?
N2 Y1 K1 133.08(8) . . ?
N2 Y1 P1 133.00(8) . 2_656 ?
N2 Y1 P1 97.44(8) . . ?
N2 Y1 P2 90.01(8) . . ?
N2 Y1 O1 66.86(10) . . ?
N2 Y1 N1 122.76(10) . . ?
N2 Y1 O2 105.22(12) . . ?
O2 Y1 K1 119.94(8) . . ?
O2 Y1 P1 128.51(8) . . ?
O2 Y1 P1 87.63(8) . 2_656 ?
O2 Y1 P2 88.82(9) . . ?
O2 Y1 O1 81.32(10) . . ?
O2 Y1 N1 99.42(12) . . ?
C22 K1 C22 167.40(14) 2_656 . ?
C22 K1 C27 25.82(9) 2_656 2_656 ?
C22 K1 C27 25.82(9) . . ?
C22 K1 C27 155.24(10) . 2_656 ?
C22 K1 C27 155.24(10) 2_656 . ?
C23 K1 C22 158.62(10) 2_656 . ?
C23 K1 C22 158.62(10) . 2_656 ?
C23 K1 C22 26.56(10) 2_656 2_656 ?
C23 K1 C22 26.56(10) . . ?
C23 K1 C23 160.76(15) . 2_656 ?
C23 K1 C27 132.92(10) . 2_656 ?
C23 K1 C27 132.92(10) 2_656 . ?
C23 K1 C27 46.14(10) . . ?
C23 K1 C27 46.14(10) 2_656 2_656 ?
C23 K1 C26 116.78(10) 2_656 . ?
C23 K1 C26 116.78(10) . 2_656 ?
C23 K1 C26 53.11(11) . . ?
C23 K1 C26 53.11(11) 2_656 2_656 ?
C27 K1 C27 175.90(15) . 2_656 ?
C26 K1 C22 143.33(10) 2_656 . ?
C26 K1 C22 143.34(10) . 2_656 ?
C26 K1 C22 45.27(9) 2_656 2_656 ?
C26 K1 C22 45.27(9) . . ?
C26 K1 C27 150.41(12) . 2_656 ?
C26 K1 C27 25.62(10) . . ?
C26 K1 C27 150.41(12) 2_656 . ?
C26 K1 C27 25.62(10) 2_656 2_656 ?
C26 K1 C26 126.78(17) 2_656 . ?
C24 K1 C22 145.47(11) . 2_656 ?
C24 K1 C22 45.84(10) . . ?
C24 K1 C22 145.47(11) 2_656 . ?
C24 K1 C22 45.84(10) 2_656 2_656 ?
C24 K1 C23 134.96(12) . 2_656 ?
C24 K1 C23 25.80(10) . . ?
C24 K1 C23 134.96(12) 2_656 . ?
C24 K1 C23 25.80(10) 2_656 2_656 ?
C24 K1 C27 123.95(11) 2_656 . ?
C24 K1 C27 53.14(12) 2_656 2_656 ?
C24 K1 C27 53.14(12) . . ?
C24 K1 C27 123.95(12) . 2_656 ?
C24 K1 C26 45.15(13) 2_656 2_656 ?
C24 K1 C26 100.73(11) 2_656 . ?
C24 K1 C26 45.15(13) . . ?
C24 K1 C26 100.73(11) . 2_656 ?
C24 K1 C24 109.19(16) . 2_656 ?
C24 K1 C25 93.60(12) 2_656 . ?
C24 K1 C25 26.23(13) 2_656 2_656 ?
C24 K1 C25 26.23(13) . . ?
C24 K1 C25 93.60(12) . 2_656 ?
C25 K1 C22 53.39(10) . . ?
C25 K1 C22 53.39(10) 2_656 2_656 ?
C25 K1 C22 138.98(11) 2_656 . ?
C25 K1 C22 138.98(11) . 2_656 ?
C25 K1 C23 116.94(11) 2_656 . ?
C25 K1 C23 116.94(11) . 2_656 ?
C25 K1 C23 46.08(11) 2_656 2_656 ?
C25 K1 C23 46.08(11) . . ?
C25 K1 C27 130.61(13) 2_656 . ?
C25 K1 C27 45.38(12) 2_656 2_656 ?
C25 K1 C27 45.38(12) . . ?
C25 K1 C27 130.61(13) . 2_656 ?
C25 K1 C26 25.26(14) 2_656 2_656 ?
C25 K1 C26 105.04(14) . 2_656 ?
C25 K1 C26 25.26(14) . . ?
C25 K1 C26 105.04(14) 2_656 . ?
C25 K1 C25 87.91(18) . 2_656 ?
Y1 P1 Y1 126.16(4) . 2_656 ?
Y1 P1 K1 94.23(3) 2_656 . ?
Y1 P1 K1 95.64(3) . . ?
P1 P1 Y1 69.00(5) 2_656 . ?
P1 P1 Y1 65.65(4) 2_656 2_656 ?
P1 P1 K1 69.32(2) 2_656 . ?
P2 P1 Y1 67.06(3) . . ?
P2 P1 Y1 65.65(3) . 2_656 ?
P2 P1 K1 128.57(5) . . ?
P2 P1 P1 59.25(4) . 2_656 ?
Y1 P2 Y1 130.51(6) . 2_656 ?
P1 P2 Y1 67.90(4) 2_656 2_656 ?
P1 P2 Y1 67.90(4) . . ?
P1 P2 Y1 69.92(4) . 2_656 ?
P1 P2 Y1 69.93(4) 2_656 . ?
P1 P2 P1 61.49(8) 2_656 . ?
C1 O1 Y1 119.73(18) . . ?
C13 O1 Y1 119.3(2) . . ?
C13 O1 C1 115.2(3) . . ?
C2 N1 Y1 120.2(2) . . ?
C2 N1 C22 112.6(3) . . ?
C22 N1 Y1 126.9(2) . . ?
C12 N2 Y1 121.8(2) . . ?
C12 N2 C34 113.2(3) . . ?
C34 N2 Y1 124.7(2) . . ?
C46A O2 Y1 118.9(6) . . ?
C49 O2 Y1 129.3(3) . . ?
C49 O2 C46A 108.8(7) . . ?
C46B O2 Y1 132.1(8) . . ?
C46B O2 C49 98.6(9) . . ?
C2 C1 O1 113.6(3) . . ?
C6 C1 O1 121.6(3) . . ?
C6 C1 C2 124.7(3) . . ?
N1 C2 C1 119.1(3) . . ?
N1 C2 C3 126.0(3) . . ?
C1 C2 C3 115.0(3) . . ?
N1 C22 K1 119.7(2) . . ?
N1 C22 C23 119.5(3) . . ?
N1 C22 C27 121.7(3) . . ?
C23 C22 K1 74.20(18) . . ?
C27 C22 K1 77.5(2) . . ?
C27 C22 C23 118.9(3) . . ?
C8 C13 O1 121.1(3) . . ?
C12 C13 O1 113.5(3) . . ?
C12 C13 C8 125.4(3) . . ?
C13 C8 C9 117.1(4) . . ?
C13 C8 C7 119.8(3) . . ?
C9 C8 C7 123.1(3) . . ?
C22 C23 K1 79.25(18) . . ?
C22 C23 C28 120.3(3) . . ?
C28 C23 K1 116.5(2) . . ?
C24 C23 K1 75.7(2) . . ?
C24 C23 C22 119.0(4) . . ?
C24 C23 C28 120.6(4) . . ?
C22 C27 K1 76.7(2) . . ?
C22 C27 C31 120.6(3) . . ?
C26 C27 K1 75.5(2) . . ?
C26 C27 C22 118.8(4) . . ?
C26 C27 C31 120.5(4) . . ?
C31 C27 K1 121.2(3) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 C2 123.2(3) . . ?
C4 C3 H3 118.4 . . ?
N2 C12 C11 125.7(4) . . ?
C13 C12 N2 118.5(3) . . ?
C13 C12 C11 115.8(3) . . ?
C1 C6 C5 117.2(3) . . ?
C1 C6 C7 119.0(3) . . ?
C5 C6 C7 123.7(3) . . ?
C35 C34 N2 119.4(4) . . ?
C35 C34 C39 120.4(4) . . ?
C39 C34 N2 120.2(4) . . ?
K1 C26 H26 117.2 . . ?
C27 C26 K1 78.8(2) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 K1 75.7(3) . . ?
C25 C26 C27 122.3(4) . . ?
C25 C26 H26 118.9 . . ?
C23 C28 H28 107.9 . . ?
C23 C28 C30 110.7(3) . . ?
C30 C28 H28 107.9 . . ?
C29 C28 C23 111.7(4) . . ?
C29 C28 H28 107.9 . . ?
C29 C28 C30 110.7(4) . . ?
C3 C4 C5 117.9(4) . . ?
C3 C4 C17 120.5(4) . . ?
C5 C4 C17 121.6(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.8 . . ?
C6 C5 C4 122.0(3) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
K1 C24 H24 114.8 . . ?
C23 C24 K1 78.5(2) . . ?
C23 C24 H24 119.1 . . ?
C23 C24 C25 121.7(4) . . ?
C25 C24 K1 78.0(2) . . ?
C25 C24 H24 119.1 . . ?
C8 C7 C6 107.6(3) . . ?
C8 C7 C15 107.4(4) . . ?
C6 C7 C15 108.8(3) . . ?
C14 C7 C8 112.8(3) . . ?
C14 C7 C6 111.6(4) . . ?
C14 C7 C15 108.6(3) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 C12 121.7(4) . . ?
C10 C11 H11 119.2 . . ?
K1 C25 H25 115.5 . . ?
C26 C25 K1 79.1(3) . . ?
C26 C25 C24 119.2(4) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 K1 75.8(3) . . ?
C24 C25 H25 120.4 . . ?
C27 C31 H31 107.9 . . ?
C27 C31 C33 114.0(4) . . ?
C33 C31 H31 107.9 . . ?
C32 C31 C27 111.0(5) . . ?
C32 C31 H31 107.9 . . ?
C32 C31 C33 107.9(4) . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C10 C18 119.1(4) . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 C18 121.3(4) . . ?
C34 C35 C36 118.8(6) . . ?
C34 C35 C40B 123.4(9) . . ?
C34 C35 C40A 116.7(13) . . ?
C36 C35 C40B 117.8(9) . . ?
C36 C35 C40A 124.5(13) . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C4 C17 C16A 107.6(4) . . ?
C4 C17 C17A 108.7(5) . . ?
C4 C17 C16B 108.8(8) . . ?
C17A C17 C16A 106.2(7) . . ?
C18A C17 C4 112.6(5) . . ?
C18A C17 C16A 110.2(7) . . ?
C18A C17 C17A 111.3(7) . . ?
C18B C17 C4 109.8(8) . . ?
C18B C17 C16B 103.6(12) . . ?
C17B C17 C4 115.4(6) . . ?
C17B C17 C18B 111.3(10) . . ?
C17B C17 C16B 107.2(11) . . ?
C20 C18 C10 109.7(5) . . ?
C20 C18 C21 113.2(6) . . ?
C20 C18 C19 106.6(5) . . ?
C21 C18 C10 112.7(4) . . ?
C21 C18 C19 105.3(5) . . ?
C19 C18 C10 109.0(5) . . ?
C34 C39 C43 121.6(4) . . ?
C38 C39 C34 118.4(5) . . ?
C38 C39 C43 119.9(5) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 119.9(6) . . ?
C37 C36 H36 120.0 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C39 C38 H38 119.5 . . ?
C37 C38 C39 121.1(6) . . ?
C37 C38 H38 119.5 . . ?
C36 C37 C38 121.3(6) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C39 C43 H43 107.1 . . ?
C39 C43 C44 115.2(6) . . ?
C39 C43 C45 110.3(5) . . ?
C44 C43 H43 107.1 . . ?
C44 C43 C45 109.7(5) . . ?
C45 C43 H43 107.1 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C55 C50 C51 120.0 . . ?
C55 C50 C56 116.5(5) . . ?
C51 C50 C56 123.5(5) . . ?
C50 C55 H55 120.0 . . ?
C54 C55 C50 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C50 C56 H56A 109.5 . . ?
C50 C56 H56B 109.5 . . ?
C50 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C17 C16A H16A 109.5 . . ?
C17 C16A H16B 109.5 . . ?
C17 C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
O2 C46A H46A 111.2 . . ?
O2 C46A H46B 111.2 . . ?
H46A C46A H46B 109.1 . . ?
C47A C46A O2 102.7(11) . . ?
C47A C46A H46A 111.2 . . ?
C47A C46A H46B 111.2 . . ?
C17 C17A H17A 109.5 . . ?
C17 C17A H17B 109.5 . . ?
C17 C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C17 C18A H18A 109.5 . . ?
C17 C18A H18B 109.5 . . ?
C17 C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17 C18B H18D 109.5 . . ?
C17 C18B H18E 109.5 . . ?
C17 C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17 C17B H17D 109.5 . . ?
C17 C17B H17E 109.5 . . ?
C17 C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C17 C16B H16D 109.5 . . ?
C17 C16B H16E 109.5 . . ?
C17 C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C46A C47A H47A 110.7 . . ?
C46A C47A H47B 110.7 . . ?
C46A C47A C48A 105.2(13) . . ?
H47A C47A H47B 108.8 . . ?
C48A C47A H47A 110.7 . . ?
C48A C47A H47B 110.7 . . ?
H48A C48B H48B 110.3 . . ?
C49 C48B H48A 112.9 . . ?
C49 C48B H48B 112.9 . . ?
C49 C48B C47B 94.2(12) . . ?
C47B C48B H48A 112.9 . . ?
C47B C48B H48B 112.9 . . ?
O2 C49 H49C 110.5 . . ?
O2 C49 H49D 110.5 . . ?
O2 C49 H49A 110.9 . . ?
O2 C49 H49B 110.9 . . ?
O2 C49 C48A 104.2(8) . . ?
C48B C49 O2 106.2(8) . . ?
C48B C49 H49C 110.5 . . ?
C48B C49 H49D 110.5 . . ?
H49C C49 H49D 108.7 . . ?
H49A C49 H49B 108.9 . . ?
C48A C49 H49A 110.9 . . ?
C48A C49 H49B 110.9 . . ?
O2 C46B H46C 109.9 . . ?
O2 C46B H46D 109.9 . . ?
O2 C46B C47B 109.1(15) . . ?
H46C C46B H46D 108.3 . . ?
C47B C46B H46C 109.9 . . ?
C47B C46B H46D 109.9 . . ?
C48B C47B H47C 111.1 . . ?
C48B C47B H47D 111.1 . . ?
C46B C47B C48B 103.1(14) . . ?
C46B C47B H47C 111.1 . . ?
C46B C47B H47D 111.1 . . ?
H47C C47B H47D 109.1 . . ?
C47A C48A C49 99.8(11) . . ?
C47A C48A H48C 111.8 . . ?
C47A C48A H48D 111.8 . . ?
C49 C48A H48C 111.8 . . ?
C49 C48A H48D 111.8 . . ?
H48C C48A H48D 109.5 . . ?
C35 C40B H40B 108.1 . . ?
C35 C40B C42B 104.4(16) . . ?
C41B C40B C35 112.0(16) . . ?
C41B C40B H40B 108.1 . . ?
C41B C40B C42B 116(2) . . ?
C42B C40B H40B 108.1 . . ?
C40B C41B H41A 109.5 . . ?
C40B C41B H41B 109.5 . . ?
C40B C41B H41C 109.5 . . ?
H41A C41B H41B 109.5 . . ?
H41A C41B H41C 109.5 . . ?
H41B C41B H41C 109.5 . . ?
C40B C42B H42A 109.5 . . ?
C40B C42B H42B 109.5 . . ?
C40B C42B H42C 109.5 . . ?
H42A C42B H42B 109.5 . . ?
H42A C42B H42C 109.5 . . ?
H42B C42B H42C 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C40A C42A H42D 109.5 . . ?
C40A C42A H42E 109.5 . . ?
C40A C42A H42F 109.5 . . ?
C35 C40A C42A 117(3) . . ?
C35 C40A H40A 110.1 . . ?
C35 C40A C41A 113(3) . . ?
C42A C40A H40A 110.1 . . ?
C41A C40A C42A 96(3) . . ?
C41A C40A H40A 110.1 . . ?
C40A C41A H41D 109.5 . . ?
C40A C41A H41E 109.5 . . ?
C40A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 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
Y1 O1 C1 C2 4.9(4) . . . . ?
Y1 O1 C1 C6 -177.9(3) . . . . ?
Y1 O1 C13 C8 179.1(3) . . . . ?
Y1 O1 C13 C12 -2.6(4) . . . . ?
Y1 N1 C2 C1 -4.0(4) . . . . ?
Y1 N1 C2 C3 177.7(3) . . . . ?
Y1 N1 C22 K1 6.3(4) . . . . ?
Y1 N1 C22 C23 94.2(3) . . . . ?
Y1 N1 C22 C27 -87.1(4) . . . . ?
Y1 N2 C12 C13 -0.4(5) . . . . ?
Y1 N2 C12 C11 178.5(3) . . . . ?
Y1 N2 C34 C35 90.0(4) . . . . ?
Y1 N2 C34 C39 -91.2(4) . . . . ?
Y1 O2 C46A C47A -147.1(8) . . . . ?
Y1 O2 C49 C48B 129.7(8) . . . . ?
Y1 O2 C49 C48A 171.5(8) . . . . ?
Y1 O2 C46B C47B -155.0(11) . . . . ?
K1 C22 C23 C28 114.6(3) . . . . ?
K1 C22 C23 C24 -66.9(3) . . . . ?
K1 C22 C27 C26 65.0(3) . . . . ?
K1 C22 C27 C31 -118.5(4) . . . . ?
K1 C23 C28 C30 -19.0(4) . . . . ?
K1 C23 C28 C29 -142.8(3) . . . . ?
K1 C23 C24 C25 -67.9(4) . . . . ?
K1 C27 C26 C25 65.0(4) . . . . ?
K1 C27 C31 C33 50.3(5) . . . . ?
K1 C27 C31 C32 172.5(4) . . . . ?
K1 C26 C25 C24 66.8(4) . . . . ?
K1 C24 C25 C26 -68.5(4) . . . . ?
O1 C1 C2 N1 -0.6(5) . . . . ?
O1 C1 C2 C3 177.8(3) . . . . ?
O1 C1 C6 C5 -177.2(3) . . . . ?
O1 C1 C6 C7 2.5(5) . . . . ?
O1 C13 C8 C9 176.6(3) . . . . ?
O1 C13 C8 C7 -5.2(5) . . . . ?
O1 C13 C12 N2 2.0(5) . . . . ?
O1 C13 C12 C11 -177.1(3) . . . . ?
N1 C2 C3 C4 176.6(4) . . . . ?
N1 C22 C23 K1 -115.6(3) . . . . ?
N1 C22 C23 C28 -1.0(5) . . . . ?
N1 C22 C23 C24 177.5(3) . . . . ?
N1 C22 C27 K1 117.4(3) . . . . ?
N1 C22 C27 C26 -177.6(3) . . . . ?
N1 C22 C27 C31 -1.2(5) . . . . ?
N2 C12 C11 C10 -178.7(4) . . . . ?
N2 C34 C35 C36 -179.8(4) . . . . ?
N2 C34 C35 C40B 3.7(11) . . . . ?
N2 C34 C35 C40A -2.9(14) . . . . ?
N2 C34 C39 C38 -179.4(4) . . . . ?
N2 C34 C39 C43 -1.7(6) . . . . ?
O2 C46A C47A C48A -37.6(15) . . . . ?
O2 C49 C48A C47A -33.6(14) . . . . ?
O2 C46B C47B C48B 3(2) . . . . ?
C1 O1 C13 C8 -27.8(5) . . . . ?
C1 O1 C13 C12 150.5(3) . . . . ?
C1 C2 C3 C4 -1.7(6) . . . . ?
C1 C6 C5 C4 1.0(6) . . . . ?
C1 C6 C7 C8 -32.1(5) . . . . ?
C1 C6 C7 C14 -156.3(4) . . . . ?
C1 C6 C7 C15 83.9(4) . . . . ?
C2 N1 C22 K1 -167.9(2) . . . . ?
C2 N1 C22 C23 -80.0(4) . . . . ?
C2 N1 C22 C27 98.8(4) . . . . ?
C2 C1 C6 C5 -0.3(6) . . . . ?
C2 C1 C6 C7 179.5(3) . . . . ?
C2 C3 C4 C5 2.4(6) . . . . ?
C2 C3 C4 C17 -178.7(4) . . . . ?
C22 N1 C2 C1 170.6(3) . . . . ?
C22 N1 C2 C3 -7.6(5) . . . . ?
C22 C23 C28 C30 -111.9(4) . . . . ?
C22 C23 C28 C29 124.3(4) . . . . ?
C22 C23 C24 K1 68.8(3) . . . . ?
C22 C23 C24 C25 0.9(6) . . . . ?
C22 C27 C26 K1 -65.6(3) . . . . ?
C22 C27 C26 C25 -0.6(6) . . . . ?
C22 C27 C31 C33 142.9(4) . . . . ?
C22 C27 C31 C32 -94.9(5) . . . . ?
C13 O1 C1 C2 -148.1(3) . . . . ?
C13 O1 C1 C6 29.1(5) . . . . ?
C13 C8 C9 C10 0.4(6) . . . . ?
C13 C8 C7 C6 33.5(5) . . . . ?
C13 C8 C7 C14 157.0(4) . . . . ?
C13 C8 C7 C15 -83.4(4) . . . . ?
C13 C12 C11 C10 0.3(7) . . . . ?
C8 C13 C12 N2 -179.8(4) . . . . ?
C8 C13 C12 C11 1.1(6) . . . . ?
C8 C9 C10 C11 1.0(7) . . . . ?
C8 C9 C10 C18 -177.8(5) . . . . ?
C23 C22 C27 K1 -63.8(3) . . . . ?
C23 C22 C27 C26 1.2(5) . . . . ?
C23 C22 C27 C31 177.6(3) . . . . ?
C23 C24 C25 K1 68.2(4) . . . . ?
C23 C24 C25 C26 -0.4(7) . . . . ?
C27 C22 C23 K1 65.6(3) . . . . ?
C27 C22 C23 C28 -179.8(3) . . . . ?
C27 C22 C23 C24 -1.3(5) . . . . ?
C27 C26 C25 K1 -66.5(4) . . . . ?
C27 C26 C25 C24 0.2(7) . . . . ?
C3 C4 C5 C6 -2.0(6) . . . . ?
C3 C4 C17 C16A 58.2(6) . . . . ?
C3 C4 C17 C17A -56.4(7) . . . . ?
C3 C4 C17 C18A 179.8(7) . . . . ?
C3 C4 C17 C18B -125.4(10) . . . . ?
C3 C4 C17 C17B 1.3(11) . . . . ?
C3 C4 C17 C16B 121.8(10) . . . . ?
C12 N2 C34 C35 -83.3(5) . . . . ?
C12 N2 C34 C39 95.5(4) . . . . ?
C12 C13 C8 C9 -1.5(6) . . . . ?
C12 C13 C8 C7 176.7(4) . . . . ?
C12 C11 C10 C9 -1.3(7) . . . . ?
C12 C11 C10 C18 177.4(5) . . . . ?
C6 C1 C2 N1 -177.8(3) . . . . ?
C6 C1 C2 C3 0.6(5) . . . . ?
C34 N2 C12 C13 173.1(4) . . . . ?
C34 N2 C12 C11 -7.9(6) . . . . ?
C34 C35 C36 C37 -0.6(8) . . . . ?
C34 C35 C40B C41B -118.3(17) . . . . ?
C34 C35 C40B C42B 115.6(14) . . . . ?
C34 C35 C40A C42A 109(2) . . . . ?
C34 C35 C40A C41A -141(2) . . . . ?
C34 C39 C38 C37 -1.2(8) . . . . ?
C34 C39 C43 C44 136.4(5) . . . . ?
C34 C39 C43 C45 -98.8(6) . . . . ?
C26 C27 C31 C33 -40.6(6) . . . . ?
C26 C27 C31 C32 81.5(5) . . . . ?
C28 C23 C24 K1 -112.6(3) . . . . ?
C28 C23 C24 C25 179.4(4) . . . . ?
C9 C8 C7 C6 -148.4(4) . . . . ?
C9 C8 C7 C14 -24.9(6) . . . . ?
C9 C8 C7 C15 94.7(4) . . . . ?
C9 C10 C18 C20 -67.2(7) . . . . ?
C9 C10 C18 C21 165.7(6) . . . . ?
C9 C10 C18 C19 49.2(7) . . . . ?
C5 C6 C7 C8 147.6(4) . . . . ?
C5 C6 C7 C14 23.4(5) . . . . ?
C5 C6 C7 C15 -96.4(5) . . . . ?
C5 C4 C17 C16A -123.0(5) . . . . ?
C5 C4 C17 C17A 122.4(6) . . . . ?
C5 C4 C17 C18A -1.4(9) . . . . ?
C5 C4 C17 C18B 53.5(11) . . . . ?
C5 C4 C17 C17B -179.9(10) . . . . ?
C5 C4 C17 C16B -59.3(10) . . . . ?
C24 C23 C28 C30 69.6(5) . . . . ?
C24 C23 C28 C29 -54.3(5) . . . . ?
C7 C8 C9 C10 -177.7(4) . . . . ?
C7 C6 C5 C4 -178.7(4) . . . . ?
C11 C10 C18 C20 114.0(6) . . . . ?
C11 C10 C18 C21 -13.1(8) . . . . ?
C11 C10 C18 C19 -129.6(6) . . . . ?
C31 C27 C26 K1 117.9(4) . . . . ?
C31 C27 C26 C25 -177.1(4) . . . . ?
C35 C34 C39 C38 -0.6(7) . . . . ?
C35 C34 C39 C43 177.1(5) . . . . ?
C35 C36 C37 C38 -1.2(10) . . . . ?
C17 C4 C5 C6 179.1(4) . . . . ?
C39 C34 C35 C36 1.4(6) . . . . ?
C39 C34 C35 C40B -175.1(10) . . . . ?
C39 C34 C35 C40A 178.3(13) . . . . ?
C39 C38 C37 C36 2.1(10) . . . . ?
C36 C35 C40B C41B 65(2) . . . . ?
C36 C35 C40B C42B -61.0(17) . . . . ?
C36 C35 C40A C42A -74(2) . . . . ?
C36 C35 C40A C41A 36(3) . . . . ?
C38 C39 C43 C44 -46.0(7) . . . . ?
C38 C39 C43 C45 78.8(7) . . . . ?
C43 C39 C38 C37 -178.8(6) . . . . ?
C50 C55 C54 C53 0.0 . . . . ?
C55 C50 C51 C52 0.0 . . . . ?
C55 C54 C53 C52 0.0 . . . . ?
C54 C53 C52 C51 0.0 . . . . ?
C53 C52 C51 C50 0.0 . . . . ?
C51 C50 C55 C54 0.0 . . . . ?
C56 C50 C55 C54 -177.7(5) . . . . ?
C56 C50 C51 C52 177.5(6) . . . . ?
C46A O2 C49 C48A 11.7(12) . . . . ?
C46A C47A C48A C49 44.2(16) . . . . ?
C49 O2 C46A C47A 15.1(12) . . . . ?
C49 O2 C46B C47B 27.2(16) . . . . ?
C49 C48B C47B C46B -31.6(18) . . . . ?
C46B O2 C49 C48B -52.4(12) . . . . ?
C47B C48B C49 O2 51.6(13) . . . . ?
C40B C35 C36 C37 176.2(11) . . . . ?
C40A C35 C36 C37 -177.2(14) . . . . ?


_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in mineral oil'
_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '80.0 mm'
_STOE_detector_pixelsize_x       '0.075 mm'
_STOE_detector_pixelsize_y       '0.075 mm'
_STOE_detector_size_x            '15.5 cm'
_STOE_detector_size_y            '16.2 cm'
_STOE_evaluation_integration_A   16.0
_STOE_evaluation_integration_B   0.4
_STOE_evaluation_integration_EMS 0.014
_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 94.1
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order -
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 128.2
_STOE_evaluation_LANA_max_2theta_desired 128.2
_STOE_evaluation_LANA_mean_redundancy 2.7
_STOE_evaluation_LANA_number_refls_after_OR 35163
_STOE_evaluation_LANA_number_refls_outliers 4246
_STOE_evaluation_LANA_number_refls_total 39409
_STOE_evaluation_LANA_number_refls_unique 12997
_STOE_evaluation_LANA_number_refls_written 35163
_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          11.6   25.4   39.2   53.0   66.8   80.6   94.4  108.2  122.0
#----------------------------------------------------------------------------
<Resolution>    5.48   2.90   1.92   1.49   1.22   1.04   0.91   0.83   0.77
N(total)          81    561   2025   5928   7409   7089   7657   5559   3100
<Redundancy>     1.5    1.8    2.5    4.1    3.6    2.9    2.8    2.1    1.6
Complet. [%%]    71.1   89.8   97.7  100.0   99.9   97.1   99.4   94.8   77.9
<I/sigma>      249.4  124.8   67.8   34.4   19.7   10.9    6.2    4.4    3.3
R(int)         0.009  0.009  0.012  0.015  0.020  0.033  0.057  0.083  0.122
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     AH174
_STOE_measurement_max_exposure_per_frame '2.0 s'
_STOE_measurement_mean_exposure_per_frame '2.0 s'
_STOE_measurement_min_exposure_per_frame '2.0 s'
_STOE_measurement_total_exposure_time '33 min'
_STOE_measurement_total_frame_number 986
_STOE_measurement_total_run_number 18
_STOE_measurement_tube_power     '250 W'
