# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_C48H54N4O3
_database_code_depnum_ccdc_archive 'CCDC 2207800'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;IOMC RAS
Russia
;
_audit_update_record             
;
2023-03-30 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;

_vrf_PLAT029_C48H54N4O3          
;
RESPONSE: 
Only thin orange plate-shaped single crystals were available for the X-ray
diffraction study. Although a full sphere strategy was used for the data
collection, maximum completeness as not achieved due to the low reflectivity
of the samples and, in particular, the massive disorder of one
of the constituent molecules.
;
_vrf_PLAT911_C48H54N4O3          
;
RESPONSE: 
Only thin orange plate-shaped single crystals were available for the X-ray
diffraction study. Although a full sphere strategy was used for the data
collection, maximum completeness as not achieved due to the low reflectivity
of the samples and, in particular, the massive disorder of one
of the constituent molecules.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H54 N4 O3'
_chemical_formula_weight         734.95

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   19.2795(6)
_cell_length_b                   11.2918(4)
_cell_length_c                   19.3179(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.9530(10)
_cell_angle_gamma                90
_cell_volume                     3977.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      26.05

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.077
_shelx_estimated_absorpt_T_min   0.989
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus tube'
_diffrn_measurement_device_type  'ω scans'
_diffrn_measurement_method       'Bruker D8 Quest (CMOS)'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46371
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.120
_diffrn_reflns_theta_max         25.076
_diffrn_reflns_theta_full        25.076
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.944
_reflns_number_total             6682
_reflns_number_gt                5205
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       APEX3
_computing_cell_refinement       'Saint 8.40b'
_computing_data_reduction        'Saint 8.40b'
_computing_structure_solution    'SHELXT 2018/2'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    'Mercury 2022.3.0'
_computing_publication_material  'Mercury 2022.3.0'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+5.8865P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6682
_refine_ls_number_parameters     615
_refine_ls_number_restraints     406
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.1528
_refine_ls_wR_factor_gt          0.1430
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.28229(10) 0.61842(17) 0.55932(10) 0.0314(4) Uani 1 1 d . . . . .
H1A H 0.327(2) 0.655(3) 0.594(2) 0.077(12) Uiso 1 1 d . . . . .
N1 N 0.36092(11) 0.57965(19) 0.69868(12) 0.0276(5) Uani 1 1 d . . . . .
N2 N 0.49505(13) 0.6923(2) 0.74730(13) 0.0348(6) Uani 1 1 d . . . . .
C1 C 0.25654(13) 0.5390(2) 0.59757(14) 0.0249(6) Uani 1 1 d . . . . .
C2 C 0.19258(13) 0.4771(2) 0.56446(14) 0.0248(6) Uani 1 1 d . . . . .
C3 C 0.17035(14) 0.3937(2) 0.60820(14) 0.0250(6) Uani 1 1 d . . . . .
H3B H 0.127040 0.349762 0.584771 0.030 Uiso 1 1 calc R U . . .
C4 C 0.20541(14) 0.3702(2) 0.68110(14) 0.0254(6) Uani 1 1 d . . . . .
C5 C 0.27102(14) 0.4376(2) 0.71619(14) 0.0262(6) Uani 1 1 d . . . . .
C6 C 0.31498(14) 0.4299(2) 0.79001(15) 0.0292(6) Uani 1 1 d . . . . .
H6A H 0.298911 0.382597 0.822527 0.035 Uiso 1 1 calc R U . . .
C7 C 0.38128(14) 0.4897(2) 0.81664(14) 0.0283(6) Uani 1 1 d . . . . .
C8 C 0.43079(15) 0.4706(3) 0.88934(15) 0.0350(7) Uani 1 1 d . . . . .
H8A H 0.415221 0.425089 0.922969 0.042 Uiso 1 1 calc R U . . .
C9 C 0.49923(15) 0.5163(3) 0.91060(16) 0.0370(7) Uani 1 1 d . . . . .
H9A H 0.532212 0.497693 0.957778 0.044 Uiso 1 1 calc R U . . .
C10 C 0.52292(15) 0.5920(2) 0.86363(15) 0.0332(7) Uani 1 1 d . . . . .
C11 C 0.59347(15) 0.6418(3) 0.88502(16) 0.0379(7) Uani 1 1 d . . . . .
H11A H 0.627505 0.624304 0.931861 0.045 Uiso 1 1 calc R U . . .
C12 C 0.61295(16) 0.7148(3) 0.83871(18) 0.0420(8) Uani 1 1 d . . . . .
H12A H 0.660491 0.749120 0.852571 0.050 Uiso 1 1 calc R U . . .
C13 C 0.56200(15) 0.7384(3) 0.77073(17) 0.0395(7) Uani 1 1 d . . . . .
H13A H 0.575843 0.790658 0.738976 0.047 Uiso 1 1 calc R U . . .
C14 C 0.47529(14) 0.6198(2) 0.79320(15) 0.0294(6) Uani 1 1 d . . . . .
C15 C 0.40290(14) 0.5636(2) 0.76756(15) 0.0279(6) Uani 1 1 d . . . . .
C16 C 0.29715(13) 0.5186(2) 0.67298(14) 0.0256(6) Uani 1 1 d . . . . .
C17 C 0.14668(14) 0.4976(2) 0.48397(14) 0.0272(6) Uani 1 1 d . . . . .
C18 C 0.19253(15) 0.4700(3) 0.43409(15) 0.0332(7) Uani 1 1 d . . . . .
H18A H 0.211648 0.389099 0.443352 0.050 Uiso 1 1 calc R U . . .
H18B H 0.233510 0.525956 0.444315 0.050 Uiso 1 1 calc R U . . .
H18C H 0.161687 0.477481 0.382773 0.050 Uiso 1 1 calc R U . . .
C19 C 0.07801(15) 0.4194(2) 0.45957(15) 0.0343(7) Uani 1 1 d . . . . .
H19A H 0.092617 0.335894 0.462491 0.051 Uiso 1 1 calc R U . . .
H19B H 0.049009 0.438825 0.409004 0.051 Uiso 1 1 calc R U . . .
H19C H 0.048511 0.433330 0.491621 0.051 Uiso 1 1 calc R U . . .
C20 C 0.12073(15) 0.6271(2) 0.47274(15) 0.0311(6) Uani 1 1 d . . . . .
H20A H 0.092537 0.640072 0.421078 0.047 Uiso 1 1 calc R U . . .
H20B H 0.163395 0.679858 0.487041 0.047 Uiso 1 1 calc R U . . .
H20C H 0.089703 0.643875 0.502928 0.047 Uiso 1 1 calc R U . . .
C21 C 0.17616(15) 0.2747(2) 0.72130(15) 0.0305(6) Uani 1 1 d . . . . .
C22 C 0.10743(16) 0.2140(3) 0.67017(16) 0.0353(7) Uani 1 1 d . . . . .
H22A H 0.068567 0.272963 0.651181 0.053 Uiso 1 1 calc R U . . .
H22B H 0.090785 0.153137 0.697334 0.053 Uiso 1 1 calc R U . . .
H22C H 0.119005 0.177171 0.629307 0.053 Uiso 1 1 calc R U . . .
C23 C 0.15334(16) 0.3296(3) 0.78386(15) 0.0355(7) Uani 1 1 d . . . . .
H23A H 0.113513 0.386470 0.763444 0.053 Uiso 1 1 calc R U . . .
H23B H 0.195456 0.370372 0.818143 0.053 Uiso 1 1 calc R U . . .
H23C H 0.136559 0.266886 0.809691 0.053 Uiso 1 1 calc R U . . .
C24 C 0.23369(16) 0.1757(2) 0.75044(17) 0.0377(7) Uani 1 1 d . . . . .
H24A H 0.243922 0.137409 0.709271 0.057 Uiso 1 1 calc R U . . .
H24B H 0.214618 0.116935 0.776938 0.057 Uiso 1 1 calc R U . . .
H24C H 0.279005 0.210116 0.783572 0.057 Uiso 1 1 calc R U . . .
O2 O 0.2968(13) 0.916(5) 0.5310(14) 0.0290(17) Uani 0.525(7) 1 d D U P A 1
H2A H 0.334(3) 0.874(4) 0.544(3) 0.067(13) Uiso 0.525(7) 1 d D . P A 1
N3 N 0.3580(6) 0.779(2) 0.4544(8) 0.0231(12) Uani 0.525(7) 1 d D U P A 1
N4 N 0.4986(4) 0.7098(13) 0.5282(4) 0.0297(12) Uani 0.525(7) 1 d D U P A 1
C25 C 0.2558(11) 0.885(5) 0.4618(14) 0.0226(7) Uani 0.525(7) 1 d D U P A 1
C26 C 0.1841(9) 0.922(4) 0.4332(12) 0.0218(6) Uani 0.525(7) 1 d D U P A 1
C27 C 0.1442(8) 0.881(4) 0.3615(13) 0.0222(12) Uani 0.525(7) 1 d D U P A 1
H27A H 0.095301 0.908827 0.340675 0.027 Uiso 0.525(7) 1 calc R U P A 1
C28 C 0.1696(5) 0.805(2) 0.3195(8) 0.0219(8) Uani 0.525(7) 1 d D U P A 1
C29 C 0.2453(6) 0.770(3) 0.3487(9) 0.0217(11) Uani 0.525(7) 1 d D U P A 1
C30 C 0.2836(5) 0.6982(18) 0.3140(6) 0.0260(14) Uani 0.525(7) 1 d D U P A 1
H30A H 0.258956 0.670356 0.265843 0.031 Uiso 0.525(7) 1 calc R U P A 1
C31 C 0.3560(5) 0.6670(15) 0.3478(5) 0.0267(14) Uani 0.525(7) 1 d D U P A 1
C32 C 0.3958(4) 0.5919(11) 0.3128(4) 0.0351(15) Uani 0.525(7) 1 d D U P A 1
H32A H 0.372315 0.563624 0.264498 0.042 Uiso 0.525(7) 1 calc R U P A 1
C33 C 0.4660(4) 0.5623(9) 0.3485(5) 0.0362(15) Uani 0.525(7) 1 d D U P A 1
H33A H 0.491349 0.513859 0.324349 0.043 Uiso 0.525(7) 1 calc R U P A 1
C34 C 0.5037(4) 0.6010(10) 0.4214(4) 0.0309(14) Uani 0.525(7) 1 d D U P A 1
C35 C 0.5756(4) 0.5655(9) 0.4609(5) 0.0364(16) Uani 0.525(7) 1 d D U P A 1
H35A H 0.601784 0.514901 0.438888 0.044 Uiso 0.525(7) 1 calc R U P A 1
C36 C 0.6075(4) 0.6037(9) 0.5309(5) 0.0393(17) Uani 0.525(7) 1 d D U P A 1
H36A H 0.656862 0.583446 0.557268 0.047 Uiso 0.525(7) 1 calc R U P A 1
C37 C 0.5667(4) 0.6728(11) 0.5632(4) 0.0366(15) Uani 0.525(7) 1 d D U P A 1
H37A H 0.588668 0.694896 0.612993 0.044 Uiso 0.525(7) 1 calc R U P A 1
C38 C 0.4673(4) 0.6736(13) 0.4586(5) 0.0263(13) Uani 0.525(7) 1 d D U P A 1
C39 C 0.3917(5) 0.7096(18) 0.4197(6) 0.0240(12) Uani 0.525(7) 1 d D U P A 1
C40 C 0.2874(8) 0.810(3) 0.4206(10) 0.0217(10) Uani 0.525(7) 1 d D U P A 1
C41 C 0.1482(8) 1.000(2) 0.4769(9) 0.0252(6) Uani 0.525(7) 1 d D U P A 1
C42 C 0.1426(16) 0.933(3) 0.5439(14) 0.034(2) Uani 0.525(7) 1 d D U P A 1
H42A H 0.109981 0.864370 0.527502 0.051 Uiso 0.525(7) 1 calc R U P A 1
H42B H 0.122764 0.985166 0.573258 0.051 Uiso 0.525(7) 1 calc R U P A 1
H42C H 0.191397 0.905183 0.573591 0.051 Uiso 0.525(7) 1 calc R U P A 1
C43 C 0.1941(16) 1.114(2) 0.502(2) 0.0300(15) Uani 0.525(7) 1 d D U P A 1
H43A H 0.201183 1.152779 0.459524 0.045 Uiso 0.525(7) 1 calc R U P A 1
H43B H 0.241948 1.092580 0.537112 0.045 Uiso 0.525(7) 1 calc R U P A 1
H43C H 0.168432 1.167212 0.525302 0.045 Uiso 0.525(7) 1 calc R U P A 1
C44 C 0.0705(10) 1.040(3) 0.4314(12) 0.0355(18) Uani 0.525(7) 1 d D U P A 1
H44A H 0.038567 0.969926 0.417900 0.053 Uiso 0.525(7) 1 calc R U P A 1
H44B H 0.071926 1.079927 0.387035 0.053 Uiso 0.525(7) 1 calc R U P A 1
H44C H 0.051231 1.093814 0.460422 0.053 Uiso 0.525(7) 1 calc R U P A 1
C45 C 0.1181(5) 0.7628(14) 0.2442(6) 0.0255(10) Uani 0.525(7) 1 d D U P A 1
C46 C 0.1436(9) 0.809(2) 0.1812(9) 0.034(2) Uani 0.525(7) 1 d D U P A 1
H46A H 0.109915 0.781471 0.134338 0.051 Uiso 0.525(7) 1 calc R U P A 1
H46B H 0.193144 0.780356 0.187598 0.051 Uiso 0.525(7) 1 calc R U P A 1
H46C H 0.143827 0.896268 0.181876 0.051 Uiso 0.525(7) 1 calc R U P A 1
C47 C 0.0399(5) 0.808(2) 0.2294(9) 0.0350(13) Uani 0.525(7) 1 d D U P A 1
H47A H 0.008537 0.778479 0.181738 0.053 Uiso 0.525(7) 1 calc R U P A 1
H47B H 0.039819 0.894628 0.229048 0.053 Uiso 0.525(7) 1 calc R U P A 1
H47C H 0.021128 0.779315 0.267803 0.053 Uiso 0.525(7) 1 calc R U P A 1
C48 C 0.1125(10) 0.6265(14) 0.2415(14) 0.031(2) Uani 0.525(7) 1 d D U P A 1
H48A H 0.082475 0.601451 0.192348 0.046 Uiso 0.525(7) 1 calc R U P A 1
H48B H 0.089673 0.599241 0.277234 0.046 Uiso 0.525(7) 1 calc R U P A 1
H48C H 0.161655 0.592286 0.253345 0.046 Uiso 0.525(7) 1 calc R U P A 1
O2' O 0.2981(14) 0.914(5) 0.5233(16) 0.0290(17) Uani 0.475(7) 1 d D U P A 2
H2B H 0.330(4) 0.862(5) 0.538(3) 0.067(13) Uiso 0.475(7) 1 d D . P A 2
N3' N 0.3513(7) 0.777(3) 0.4397(8) 0.0231(12) Uani 0.475(7) 1 d D U P A 2
N4' N 0.4928(5) 0.7016(15) 0.5046(5) 0.0297(12) Uani 0.475(7) 1 d D U P A 2
C25' C 0.2523(13) 0.881(5) 0.4564(16) 0.0226(7) Uani 0.475(7) 1 d D U P A 2
C26' C 0.1814(10) 0.922(4) 0.4315(14) 0.0218(6) Uani 0.475(7) 1 d D U P A 2
C27' C 0.1366(10) 0.881(4) 0.3614(14) 0.0222(12) Uani 0.475(7) 1 d D U P A 2
H27B H 0.086500 0.904696 0.345699 0.027 Uiso 0.475(7) 1 calc R U P A 2
C28' C 0.1590(6) 0.812(2) 0.3144(9) 0.0219(8) Uani 0.475(7) 1 d D U P A 2
C29' C 0.2345(7) 0.775(3) 0.3388(10) 0.0217(11) Uani 0.475(7) 1 d D U P A 2
C30' C 0.2694(5) 0.707(2) 0.2990(7) 0.0260(14) Uani 0.475(7) 1 d D U P A 2
H30B H 0.242493 0.683828 0.250321 0.031 Uiso 0.475(7) 1 calc R U P A 2
C31' C 0.3417(5) 0.6721(17) 0.3285(6) 0.0267(14) Uani 0.475(7) 1 d D U P A 2
C32' C 0.3784(5) 0.6009(12) 0.2884(5) 0.0351(15) Uani 0.475(7) 1 d D U P A 2
H32B H 0.352880 0.578955 0.239209 0.042 Uiso 0.475(7) 1 calc R U P A 2
C33' C 0.4482(5) 0.5657(11) 0.3203(5) 0.0362(15) Uani 0.475(7) 1 d D U P A 2
H33B H 0.470869 0.518370 0.293054 0.043 Uiso 0.475(7) 1 calc R U P A 2
C34' C 0.4894(4) 0.5970(11) 0.3937(5) 0.0309(14) Uani 0.475(7) 1 d D U P A 2
C35' C 0.5620(4) 0.5597(10) 0.4284(5) 0.0364(16) Uani 0.475(7) 1 d D U P A 2
H35B H 0.586116 0.512026 0.402698 0.044 Uiso 0.475(7) 1 calc R U P A 2
C36' C 0.5977(4) 0.5918(10) 0.4989(6) 0.0393(17) Uani 0.475(7) 1 d D U P A 2
H36B H 0.646274 0.565339 0.523203 0.047 Uiso 0.475(7) 1 calc R U P A 2
C37' C 0.5618(5) 0.6641(12) 0.5348(5) 0.0366(15) Uani 0.475(7) 1 d D U P A 2
H37B H 0.587850 0.688160 0.583492 0.044 Uiso 0.475(7) 1 calc R U P A 2
C38' C 0.4573(5) 0.6697(15) 0.4349(5) 0.0263(13) Uani 0.475(7) 1 d D U P A 2
C39' C 0.3812(6) 0.708(2) 0.4010(6) 0.0240(12) Uani 0.475(7) 1 d D U P A 2
C40' C 0.2804(9) 0.809(4) 0.4104(12) 0.0217(10) Uani 0.475(7) 1 d D U P A 2
C41' C 0.1502(8) 1.002(2) 0.4787(10) 0.0252(6) Uani 0.475(7) 1 d D U P A 2
C42' C 0.1530(18) 0.938(4) 0.5496(16) 0.034(2) Uani 0.475(7) 1 d D U P A 2
H42D H 0.123584 0.865129 0.537398 0.051 Uiso 0.475(7) 1 calc R U P A 2
H42E H 0.133346 0.989263 0.579460 0.051 Uiso 0.475(7) 1 calc R U P A 2
H42F H 0.203959 0.917101 0.577029 0.051 Uiso 0.475(7) 1 calc R U P A 2
C43' C 0.1949(18) 1.118(3) 0.497(2) 0.0300(15) Uani 0.475(7) 1 d D U P A 2
H43D H 0.176194 1.166834 0.529130 0.045 Uiso 0.475(7) 1 calc R U P A 2
H43E H 0.190489 1.160987 0.452100 0.045 Uiso 0.475(7) 1 calc R U P A 2
H43F H 0.246612 1.098786 0.522584 0.045 Uiso 0.475(7) 1 calc R U P A 2
C44' C 0.0701(11) 1.037(4) 0.4393(14) 0.0355(18) Uani 0.475(7) 1 d D U P A 2
H44D H 0.039954 0.965607 0.426010 0.053 Uiso 0.475(7) 1 calc R U P A 2
H44E H 0.066857 1.082035 0.394900 0.053 Uiso 0.475(7) 1 calc R U P A 2
H44F H 0.052252 1.086328 0.471815 0.053 Uiso 0.475(7) 1 calc R U P A 2
C45' C 0.1037(5) 0.7710(16) 0.2406(7) 0.0255(10) Uani 0.475(7) 1 d D U P A 2
C46' C 0.1253(10) 0.818(3) 0.1754(10) 0.034(2) Uani 0.475(7) 1 d D U P A 2
H46D H 0.089290 0.791638 0.129424 0.051 Uiso 0.475(7) 1 calc R U P A 2
H46E H 0.173937 0.788274 0.178658 0.051 Uiso 0.475(7) 1 calc R U P A 2
H46F H 0.126326 0.905081 0.176694 0.051 Uiso 0.475(7) 1 calc R U P A 2
C47' C 0.0266(5) 0.817(2) 0.2305(10) 0.0350(13) Uani 0.475(7) 1 d D U P A 2
H47D H -0.007490 0.786001 0.184627 0.053 Uiso 0.475(7) 1 calc R U P A 2
H47E H 0.026531 0.903574 0.228951 0.053 Uiso 0.475(7) 1 calc R U P A 2
H47F H 0.011108 0.790317 0.271577 0.053 Uiso 0.475(7) 1 calc R U P A 2
C48' C 0.0975(12) 0.6348(16) 0.2374(15) 0.031(2) Uani 0.475(7) 1 d D U P A 2
H48D H 0.062450 0.610815 0.190261 0.046 Uiso 0.475(7) 1 calc R U P A 2
H48E H 0.080429 0.606727 0.277139 0.046 Uiso 0.475(7) 1 calc R U P A 2
H48F H 0.145624 0.600299 0.242940 0.046 Uiso 0.475(7) 1 calc R U P A 2
O1S O 0.40424(11) 0.76183(19) 0.60509(12) 0.0421(5) Uani 1 1 d D . . . .
H1S H 0.4316(18) 0.739(3) 0.6532(14) 0.068(11) Uiso 1 1 d D . . . .
H2S H 0.4359(19) 0.750(4) 0.5773(19) 0.083(14) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.354(3) . ?
O1 H1A 0.99(4) . ?
N1 C15 1.326(3) . ?
N1 C16 1.355(3) . ?
N2 C13 1.327(4) . ?
N2 C14 1.350(4) . ?
C1 C2 1.381(3) . ?
C1 C16 1.431(4) . ?
C2 C3 1.422(4) . ?
C2 C17 1.536(4) . ?
C3 C4 1.376(4) . ?
C3 H3B 0.9500 . ?
C4 C5 1.443(4) . ?
C4 C21 1.539(4) . ?
C5 C6 1.405(4) . ?
C5 C16 1.435(4) . ?
C6 C7 1.388(4) . ?
C6 H6A 0.9500 . ?
C7 C15 1.423(4) . ?
C7 C8 1.435(4) . ?
C8 C9 1.351(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.425(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.404(4) . ?
C10 C14 1.408(4) . ?
C11 C12 1.357(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.387(4) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.465(4) . ?
C17 C19 1.533(4) . ?
C17 C18 1.536(4) . ?
C17 C20 1.538(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.533(4) . ?
C21 C23 1.544(4) . ?
C21 C24 1.546(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O2 C25 1.359(5) . ?
O2 H2A 0.83(4) . ?
N3 C39 1.334(4) . ?
N3 C40 1.348(4) . ?
N4 C37 1.335(5) . ?
N4 C38 1.346(5) . ?
C25 C26 1.375(4) . ?
C25 C40 1.430(4) . ?
C26 C27 1.425(4) . ?
C26 C41 1.537(4) . ?
C27 C28 1.374(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.439(4) . ?
C28 C45 1.547(4) . ?
C29 C30 1.404(4) . ?
C29 C40 1.434(4) . ?
C30 C31 1.381(5) . ?
C30 H30A 0.9500 . ?
C31 C39 1.418(5) . ?
C31 C32 1.451(5) . ?
C32 C33 1.347(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.427(6) . ?
C33 H33A 0.9500 . ?
C34 C35 1.406(6) . ?
C34 C38 1.417(5) . ?
C35 C36 1.360(7) . ?
C35 H35A 0.9500 . ?
C36 C37 1.391(6) . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9500 . ?
C38 C39 1.465(5) . ?
C41 C44 1.536(4) . ?
C41 C42 1.538(5) . ?
C41 C43 1.539(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C47 1.528(5) . ?
C45 C48 1.542(5) . ?
C45 C46 1.544(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O2' C25' 1.359(5) . ?
O2' H2B 0.83(4) . ?
N3' C39' 1.334(4) . ?
N3' C40' 1.348(4) . ?
N4' C37' 1.336(5) . ?
N4' C38' 1.345(5) . ?
C25' C26' 1.376(4) . ?
C25' C40' 1.430(5) . ?
C26' C27' 1.426(5) . ?
C26' C41' 1.538(4) . ?
C27' C28' 1.373(5) . ?
C27' H27B 0.9500 . ?
C28' C29' 1.439(4) . ?
C28' C45' 1.548(4) . ?
C29' C30' 1.404(5) . ?
C29' C40' 1.434(4) . ?
C30' C31' 1.380(5) . ?
C30' H30B 0.9500 . ?
C31' C39' 1.419(5) . ?
C31' C32' 1.450(5) . ?
C32' C33' 1.347(6) . ?
C32' H32B 0.9500 . ?
C33' C34' 1.427(6) . ?
C33' H33B 0.9500 . ?
C34' C35' 1.406(6) . ?
C34' C38' 1.418(5) . ?
C35' C36' 1.360(7) . ?
C35' H35B 0.9500 . ?
C36' C37' 1.392(6) . ?
C36' H36B 0.9500 . ?
C37' H37B 0.9500 . ?
C38' C39' 1.465(5) . ?
C41' C44' 1.536(5) . ?
C41' C42' 1.538(5) . ?
C41' C43' 1.539(5) . ?
C42' H42D 0.9800 . ?
C42' H42E 0.9800 . ?
C42' H42F 0.9800 . ?
C43' H43D 0.9800 . ?
C43' H43E 0.9800 . ?
C43' H43F 0.9800 . ?
C44' H44D 0.9800 . ?
C44' H44E 0.9800 . ?
C44' H44F 0.9800 . ?
C45' C47' 1.526(5) . ?
C45' C48' 1.543(5) . ?
C45' C46' 1.544(5) . ?
C46' H46D 0.9800 . ?
C46' H46E 0.9800 . ?
C46' H46F 0.9800 . ?
C47' H47D 0.9800 . ?
C47' H47E 0.9800 . ?
C47' H47F 0.9800 . ?
C48' H48D 0.9800 . ?
C48' H48E 0.9800 . ?
C48' H48F 0.9800 . ?
O1S H1S 0.94(3) . ?
O1S H2S 0.94(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 H1A 108(2) . . ?
C15 N1 C16 118.9(2) . . ?
C13 N2 C14 117.7(3) . . ?
O1 C1 C2 120.9(2) . . ?
O1 C1 C16 119.1(2) . . ?
C2 C1 C16 120.1(2) . . ?
C1 C2 C3 117.2(2) . . ?
C1 C2 C17 121.8(2) . . ?
C3 C2 C17 121.0(2) . . ?
C4 C3 C2 126.4(2) . . ?
C4 C3 H3B 116.8 . . ?
C2 C3 H3B 116.8 . . ?
C3 C4 C5 116.4(2) . . ?
C3 C4 C21 120.8(2) . . ?
C5 C4 C21 122.8(2) . . ?
C6 C5 C16 114.8(2) . . ?
C6 C5 C4 126.3(2) . . ?
C16 C5 C4 118.9(2) . . ?
C7 C6 C5 121.7(3) . . ?
C7 C6 H6A 119.1 . . ?
C5 C6 H6A 119.1 . . ?
C6 C7 C15 118.1(2) . . ?
C6 C7 C8 122.0(3) . . ?
C15 C7 C8 119.6(2) . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
C8 C9 C10 121.3(3) . . ?
C8 C9 H9A 119.4 . . ?
C10 C9 H9A 119.4 . . ?
C11 C10 C14 117.4(3) . . ?
C11 C10 C9 122.2(3) . . ?
C14 C10 C9 120.4(3) . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C11 C12 C13 118.6(3) . . ?
C11 C12 H12A 120.7 . . ?
C13 C12 H12A 120.7 . . ?
N2 C13 C12 124.0(3) . . ?
N2 C13 H13A 118.0 . . ?
C12 C13 H13A 118.0 . . ?
N2 C14 C10 122.4(2) . . ?
N2 C14 C15 118.8(2) . . ?
C10 C14 C15 118.8(2) . . ?
N1 C15 C7 122.2(2) . . ?
N1 C15 C14 118.9(2) . . ?
C7 C15 C14 118.8(2) . . ?
N1 C16 C1 115.0(2) . . ?
N1 C16 C5 124.0(2) . . ?
C1 C16 C5 121.0(2) . . ?
C19 C17 C2 112.4(2) . . ?
C19 C17 C18 107.8(2) . . ?
C2 C17 C18 110.2(2) . . ?
C19 C17 C20 107.2(2) . . ?
C2 C17 C20 109.9(2) . . ?
C18 C17 C20 109.3(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C4 111.7(2) . . ?
C22 C21 C23 106.1(2) . . ?
C4 C21 C23 110.9(2) . . ?
C22 C21 C24 106.2(2) . . ?
C4 C21 C24 110.7(2) . . ?
C23 C21 C24 111.0(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 O2 H2A 108(3) . . ?
C39 N3 C40 119.0(4) . . ?
C37 N4 C38 117.3(4) . . ?
O2 C25 C26 120.4(4) . . ?
O2 C25 C40 119.0(5) . . ?
C26 C25 C40 120.6(3) . . ?
C25 C26 C27 116.7(3) . . ?
C25 C26 C41 121.8(4) . . ?
C27 C26 C41 121.5(4) . . ?
C28 C27 C26 126.2(5) . . ?
C28 C27 H27A 116.9 . . ?
C26 C27 H27A 116.9 . . ?
C27 C28 C29 116.9(4) . . ?
C27 C28 C45 120.3(4) . . ?
C29 C28 C45 122.8(4) . . ?
C30 C29 C40 115.0(3) . . ?
C30 C29 C28 126.6(4) . . ?
C40 C29 C28 118.4(3) . . ?
C31 C30 C29 121.9(4) . . ?
C31 C30 H30A 119.0 . . ?
C29 C30 H30A 119.0 . . ?
C30 C31 C39 118.1(4) . . ?
C30 C31 C32 122.3(4) . . ?
C39 C31 C32 119.5(4) . . ?
C33 C32 C31 120.2(5) . . ?
C33 C32 H32A 119.9 . . ?
C31 C32 H32A 119.9 . . ?
C32 C33 C34 122.3(4) . . ?
C32 C33 H33A 118.9 . . ?
C34 C33 H33A 118.9 . . ?
C35 C34 C38 116.8(5) . . ?
C35 C34 C33 123.0(4) . . ?
C38 C34 C33 120.1(4) . . ?
C36 C35 C34 119.8(5) . . ?
C36 C35 H35A 120.1 . . ?
C34 C35 H35A 120.1 . . ?
C35 C36 C37 119.0(5) . . ?
C35 C36 H36A 120.5 . . ?
C37 C36 H36A 120.5 . . ?
N4 C37 C36 123.7(5) . . ?
N4 C37 H37A 118.1 . . ?
C36 C37 H37A 118.1 . . ?
N4 C38 C34 123.3(4) . . ?
N4 C38 C39 118.4(4) . . ?
C34 C38 C39 118.3(4) . . ?
N3 C39 C31 122.2(4) . . ?
N3 C39 C38 118.2(4) . . ?
C31 C39 C38 119.6(4) . . ?
N3 C40 C25 115.2(4) . . ?
N3 C40 C29 123.8(4) . . ?
C25 C40 C29 121.1(3) . . ?
C44 C41 C26 112.5(4) . . ?
C44 C41 C42 107.5(4) . . ?
C26 C41 C42 109.9(4) . . ?
C44 C41 C43 107.2(4) . . ?
C26 C41 C43 109.8(4) . . ?
C42 C41 C43 109.8(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C47 C45 C48 105.7(4) . . ?
C47 C45 C46 106.6(4) . . ?
C48 C45 C46 110.6(4) . . ?
C47 C45 C28 111.5(4) . . ?
C48 C45 C28 110.9(4) . . ?
C46 C45 C28 111.3(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C25' O2' H2B 108(3) . . ?
C39' N3' C40' 119.1(4) . . ?
C37' N4' C38' 117.7(5) . . ?
O2' C25' C26' 120.3(5) . . ?
O2' C25' C40' 119.0(5) . . ?
C26' C25' C40' 120.5(4) . . ?
C25' C26' C27' 116.7(4) . . ?
C25' C26' C41' 121.8(4) . . ?
C27' C26' C41' 121.4(4) . . ?
C28' C27' C26' 126.1(5) . . ?
C28' C27' H27B 116.9 . . ?
C26' C27' H27B 116.9 . . ?
C27' C28' C29' 116.9(4) . . ?
C27' C28' C45' 120.6(4) . . ?
C29' C28' C45' 122.4(4) . . ?
C30' C29' C40' 115.0(4) . . ?
C30' C29' C28' 126.4(4) . . ?
C40' C29' C28' 118.6(4) . . ?
C31' C30' C29' 121.8(4) . . ?
C31' C30' H30B 119.1 . . ?
C29' C30' H30B 119.1 . . ?
C30' C31' C39' 118.2(4) . . ?
C30' C31' C32' 122.5(4) . . ?
C39' C31' C32' 119.2(4) . . ?
C33' C32' C31' 120.5(5) . . ?
C33' C32' H32B 119.8 . . ?
C31' C32' H32B 119.8 . . ?
C32' C33' C34' 122.2(5) . . ?
C32' C33' H33B 118.9 . . ?
C34' C33' H33B 118.9 . . ?
C35' C34' C38' 117.0(5) . . ?
C35' C34' C33' 123.1(5) . . ?
C38' C34' C33' 119.9(4) . . ?
C36' C35' C34' 119.9(5) . . ?
C36' C35' H35B 120.1 . . ?
C34' C35' H35B 120.1 . . ?
C35' C36' C37' 119.0(5) . . ?
C35' C36' H36B 120.5 . . ?
C37' C36' H36B 120.5 . . ?
N4' C37' C36' 123.5(6) . . ?
N4' C37' H37B 118.2 . . ?
C36' C37' H37B 118.2 . . ?
N4' C38' C34' 122.9(4) . . ?
N4' C38' C39' 118.6(4) . . ?
C34' C38' C39' 118.5(4) . . ?
N3' C39' C31' 122.0(4) . . ?
N3' C39' C38' 118.3(4) . . ?
C31' C39' C38' 119.6(4) . . ?
N3' C40' C25' 115.3(4) . . ?
N3' C40' C29' 123.7(4) . . ?
C25' C40' C29' 120.9(4) . . ?
C44' C41' C42' 107.6(4) . . ?
C44' C41' C26' 112.4(4) . . ?
C42' C41' C26' 109.9(4) . . ?
C44' C41' C43' 107.2(4) . . ?
C42' C41' C43' 109.8(4) . . ?
C26' C41' C43' 109.9(4) . . ?
C41' C42' H42D 109.5 . . ?
C41' C42' H42E 109.5 . . ?
H42D C42' H42E 109.5 . . ?
C41' C42' H42F 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?
C41' C43' H43D 109.5 . . ?
C41' C43' H43E 109.5 . . ?
H43D C43' H43E 109.5 . . ?
C41' C43' H43F 109.5 . . ?
H43D C43' H43F 109.5 . . ?
H43E C43' H43F 109.5 . . ?
C41' C44' H44D 109.5 . . ?
C41' C44' H44E 109.5 . . ?
H44D C44' H44E 109.5 . . ?
C41' C44' H44F 109.5 . . ?
H44D C44' H44F 109.5 . . ?
H44E C44' H44F 109.5 . . ?
C47' C45' C48' 105.8(4) . . ?
C47' C45' C46' 106.8(4) . . ?
C48' C45' C46' 110.5(4) . . ?
C47' C45' C28' 111.6(4) . . ?
C48' C45' C28' 110.8(4) . . ?
C46' C45' C28' 111.2(4) . . ?
C45' C46' H46D 109.5 . . ?
C45' C46' H46E 109.5 . . ?
H46D C46' H46E 109.5 . . ?
C45' C46' H46F 109.5 . . ?
H46D C46' H46F 109.5 . . ?
H46E C46' H46F 109.5 . . ?
C45' C47' H47D 109.5 . . ?
C45' C47' H47E 109.5 . . ?
H47D C47' H47E 109.5 . . ?
C45' C47' H47F 109.5 . . ?
H47D C47' H47F 109.5 . . ?
H47E C47' H47F 109.5 . . ?
C45' C48' H48D 109.5 . . ?
C45' C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
C45' C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
H1S O1S H2S 105(3) . . ?

_refine_diff_density_max         0.235
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_Yb(onn)3
_database_code_depnum_ccdc_archive 'CCDC 2207803'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;IOMC RAS
Russia
;
_audit_update_record             
;
2023-03-30 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H75 N6 O3 Yb, 2.21(C4 H10 O2)'
_chemical_formula_sum            'C80.86 H97.15 N6 O7.42 Yb'
_chemical_formula_weight         1444.87

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'

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

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

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

_cell_length_a                   13.6724(9)
_cell_length_b                   19.0215(12)
_cell_length_c                   28.6433(18)
_cell_angle_alpha                89.019(2)
_cell_angle_beta                 78.465(2)
_cell_angle_gamma                78.817(2)
_cell_volume                     7158.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9710
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      27.14

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             3015
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.366
_shelx_estimated_absorpt_T_min   0.718
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7185
_exptl_absorpt_correction_T_max  0.8878
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   \^A
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            83034
_diffrn_reflns_av_unetI/netI     0.0986
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.052
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             29162
_reflns_number_gt                20303
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       APEX3
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  'SHELXL 2017/1'
_computing_molecular_graphics    'Mercury 2022.3.0'
_computing_publication_material  'Mercury 2022.3.0'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0499P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         29162
_refine_ls_number_parameters     1529
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1104
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1A Yb 0.54136(2) 0.74167(2) 0.93916(2) 0.01308(6) Uani 1 1 d . . . . .
O1A O 0.6990(2) 0.75202(15) 0.90170(10) 0.0176(7) Uani 1 1 d . . . . .
O2A O 0.4923(2) 0.70834(15) 0.87412(10) 0.0164(7) Uani 1 1 d . . . . .
O3A O 0.3742(2) 0.79442(15) 0.95449(10) 0.0160(7) Uani 1 1 d . . . . .
N1A N 0.6530(3) 0.62671(18) 0.90856(12) 0.0140(8) Uani 1 1 d . . . . .
N2A N 0.4655(3) 0.62738(18) 0.96105(12) 0.0160(9) Uani 1 1 d . . . . .
N3A N 0.5057(3) 0.84063(18) 0.88544(12) 0.0124(8) Uani 1 1 d . . . . .
N4A N 0.5820(3) 0.86272(18) 0.96318(12) 0.0142(8) Uani 1 1 d . . . . .
N5A N 0.4549(3) 0.76274(18) 1.02796(12) 0.0133(8) Uani 1 1 d . . . . .
N6A N 0.6519(3) 0.69680(19) 1.00596(13) 0.0186(9) Uani 1 1 d . . . . .
C1A C 0.7705(4) 0.6993(2) 0.88036(15) 0.0175(11) Uani 1 1 d . . . . .
C2A C 0.8678(3) 0.7062(2) 0.85749(16) 0.0170(10) Uani 1 1 d . . . . .
C3A C 0.9359(4) 0.6441(3) 0.83683(16) 0.0215(11) Uani 1 1 d . . . . .
H3AA H 1.001950 0.650066 0.821275 0.026 Uiso 1 1 calc R U . . .
C4A C 0.9160(3) 0.5750(2) 0.83697(15) 0.0196(11) Uani 1 1 d . . . . .
C5A C 0.8168(3) 0.5661(2) 0.86044(15) 0.0164(10) Uani 1 1 d . . . . .
C6A C 0.7777(4) 0.5026(2) 0.86554(15) 0.0214(11) Uani 1 1 d . . . . .
H6AA H 0.819949 0.459405 0.851600 0.026 Uiso 1 1 calc R U . . .
C7A C 0.6810(4) 0.5003(2) 0.88981(15) 0.0170(10) Uani 1 1 d . . . . .
C8A C 0.6374(4) 0.4367(2) 0.89383(16) 0.0250(12) Uani 1 1 d . . . . .
H8AA H 0.677413 0.392810 0.879903 0.030 Uiso 1 1 calc R U . . .
C9A C 0.5414(4) 0.4385(2) 0.91689(16) 0.0234(12) Uani 1 1 d . . . . .
H9AA H 0.514056 0.396121 0.917462 0.028 Uiso 1 1 calc R U . . .
C10A C 0.4783(4) 0.5022(2) 0.94079(15) 0.0192(11) Uani 1 1 d . . . . .
C11A C 0.3797(4) 0.5050(2) 0.96584(16) 0.0223(11) Uani 1 1 d . . . . .
H11A H 0.349828 0.463672 0.967332 0.027 Uiso 1 1 calc R U . . .
C12A C 0.3257(4) 0.5671(2) 0.98825(17) 0.0225(11) Uani 1 1 d . . . . .
H12A H 0.258457 0.569630 1.005950 0.027 Uiso 1 1 calc R U . . .
C13A C 0.3719(4) 0.6275(2) 0.98460(16) 0.0216(11) Uani 1 1 d . . . . .
H13A H 0.333515 0.670851 0.999972 0.026 Uiso 1 1 calc R U . . .
C14A C 0.5192(3) 0.5650(2) 0.93887(15) 0.0146(10) Uani 1 1 d . . . . .
C15A C 0.6198(3) 0.5650(2) 0.91215(14) 0.0136(10) Uani 1 1 d . . . . .
C16A C 0.7460(3) 0.6294(2) 0.88277(14) 0.0130(10) Uani 1 1 d . . . . .
C17A C 0.8999(4) 0.7793(3) 0.85631(17) 0.0242(12) Uani 1 1 d . . . . .
C18A C 0.8898(4) 0.8075(3) 0.90743(17) 0.0296(12) Uani 1 1 d . . . . .
H18A H 0.935394 0.774429 0.923821 0.044 Uiso 1 1 calc R U . . .
H18B H 0.819385 0.811252 0.924679 0.044 Uiso 1 1 calc R U . . .
H18C H 0.908175 0.854924 0.906333 0.044 Uiso 1 1 calc R U . . .
C19A C 0.8321(4) 0.8347(2) 0.83037(18) 0.0275(12) Uani 1 1 d . . . . .
H19A H 0.837987 0.817714 0.797631 0.041 Uiso 1 1 calc R U . . .
H19B H 0.854369 0.880743 0.829800 0.041 Uiso 1 1 calc R U . . .
H19C H 0.761114 0.840782 0.847234 0.041 Uiso 1 1 calc R U . . .
C20A C 1.0106(4) 0.7755(3) 0.82993(18) 0.0319(13) Uani 1 1 d . . . . .
H20A H 1.056453 0.742068 0.846045 0.048 Uiso 1 1 calc R U . . .
H20B H 1.027670 0.823198 0.829965 0.048 Uiso 1 1 calc R U . . .
H20C H 1.018289 0.758739 0.796988 0.048 Uiso 1 1 calc R U . . .
C21A C 0.9999(4) 0.5123(3) 0.81301(18) 0.0320(13) Uani 1 1 d . . . . .
C22A C 0.9666(4) 0.4781(3) 0.77202(18) 0.0414(15) Uani 1 1 d . . . . .
H22A H 0.903716 0.460568 0.784375 0.062 Uiso 1 1 calc R U . . .
H22B H 1.020180 0.437888 0.757802 0.062 Uiso 1 1 calc R U . . .
H22C H 0.954717 0.513893 0.747748 0.062 Uiso 1 1 calc R U . . .
C23A C 1.0266(4) 0.4548(3) 0.8502(2) 0.0423(15) Uani 1 1 d . . . . .
H23A H 0.965012 0.437694 0.865533 0.063 Uiso 1 1 calc R U . . .
H23B H 1.054275 0.476016 0.874413 0.063 Uiso 1 1 calc R U . . .
H23C H 1.077335 0.414422 0.834127 0.063 Uiso 1 1 calc R U . . .
C24A C 1.0993(4) 0.5363(3) 0.7909(2) 0.0489(17) Uani 1 1 d . . . . .
H24A H 1.149911 0.494753 0.776388 0.073 Uiso 1 1 calc R U . . .
H24B H 1.124813 0.557836 0.815758 0.073 Uiso 1 1 calc R U . . .
H24C H 1.086851 0.571700 0.766449 0.073 Uiso 1 1 calc R U . . .
C25A C 0.4458(3) 0.7545(2) 0.84769(15) 0.0135(10) Uani 1 1 d . . . . .
C26A C 0.3877(3) 0.7383(2) 0.81614(14) 0.0116(9) Uani 1 1 d . . . . .
C27A C 0.3403(3) 0.7962(2) 0.79115(14) 0.0144(10) Uani 1 1 d . . . . .
H27A H 0.297404 0.784756 0.771297 0.017 Uiso 1 1 calc R U . . .
C28A C 0.3496(3) 0.8666(2) 0.79248(15) 0.0152(10) Uani 1 1 d . . . . .
C29A C 0.4118(3) 0.8845(2) 0.82338(15) 0.0138(10) Uani 1 1 d . . . . .
C30A C 0.4362(3) 0.9513(2) 0.82969(15) 0.0187(11) Uani 1 1 d . . . . .
H30A H 0.415402 0.989384 0.809730 0.022 Uiso 1 1 calc R U . . .
C31A C 0.4893(4) 0.9639(2) 0.86389(16) 0.0192(11) Uani 1 1 d . . . . .
C32A C 0.5151(4) 1.0321(3) 0.87190(17) 0.0303(13) Uani 1 1 d . . . . .
H32A H 0.497232 1.070972 0.852010 0.036 Uiso 1 1 calc R U . . .
C33A C 0.5640(4) 1.0419(3) 0.90681(18) 0.0330(14) Uani 1 1 d . . . . .
H33A H 0.580714 1.087287 0.910866 0.040 Uiso 1 1 calc R U . . .
C34A C 0.5915(4) 0.9847(2) 0.93831(16) 0.0227(11) Uani 1 1 d . . . . .
C35A C 0.6393(4) 0.9939(3) 0.97637(17) 0.0290(12) Uani 1 1 d . . . . .
H35A H 0.658258 1.038209 0.981368 0.035 Uiso 1 1 calc R U . . .
C36A C 0.6581(4) 0.9375(3) 1.00619(17) 0.0272(12) Uani 1 1 d . . . . .
H36A H 0.692239 0.941869 1.031484 0.033 Uiso 1 1 calc R U . . .
C37A C 0.6266(4) 0.8747(2) 0.99883(16) 0.0209(11) Uani 1 1 d . . . . .
H37A H 0.637401 0.837249 1.020730 0.025 Uiso 1 1 calc R U . . .
C38A C 0.5662(3) 0.9180(2) 0.93263(15) 0.0173(10) Uani 1 1 d . . . . .
C39A C 0.5198(3) 0.9065(2) 0.89303(15) 0.0127(10) Uani 1 1 d . . . . .
C40A C 0.4552(3) 0.8286(2) 0.85155(15) 0.0128(10) Uani 1 1 d . . . . .
C41A C 0.3719(4) 0.6617(2) 0.81076(17) 0.0214(11) Uani 1 1 d . . . . .
C42A C 0.3054(4) 0.6546(3) 0.77370(17) 0.0269(12) Uani 1 1 d . . . . .
H42A H 0.339974 0.666913 0.742134 0.040 Uiso 1 1 calc R U . . .
H42B H 0.239479 0.687188 0.782759 0.040 Uiso 1 1 calc R U . . .
H42C H 0.294898 0.605144 0.772805 0.040 Uiso 1 1 calc R U . . .
C43A C 0.3180(4) 0.6361(3) 0.85844(17) 0.0335(14) Uani 1 1 d . . . . .
H43A H 0.358083 0.639297 0.882838 0.050 Uiso 1 1 calc R U . . .
H43B H 0.311176 0.586202 0.854804 0.050 Uiso 1 1 calc R U . . .
H43C H 0.250330 0.666325 0.868085 0.050 Uiso 1 1 calc R U . . .
C44A C 0.4750(4) 0.6119(3) 0.7941(2) 0.0436(16) Uani 1 1 d . . . . .
H44A H 0.518709 0.614820 0.816950 0.065 Uiso 1 1 calc R U . . .
H44B H 0.507203 0.626536 0.762703 0.065 Uiso 1 1 calc R U . . .
H44C H 0.464980 0.562526 0.791931 0.065 Uiso 1 1 calc R U . . .
C45A C 0.2909(4) 0.9238(2) 0.76406(15) 0.0190(11) Uani 1 1 d . . . . .
C46A C 0.3648(4) 0.9568(2) 0.72646(16) 0.0248(12) Uani 1 1 d . . . . .
H46A H 0.409452 0.978505 0.742210 0.037 Uiso 1 1 calc R U . . .
H46B H 0.326047 0.993672 0.709362 0.037 Uiso 1 1 calc R U . . .
H46C H 0.406079 0.919313 0.703832 0.037 Uiso 1 1 calc R U . . .
C47A C 0.2182(4) 0.9805(2) 0.79861(16) 0.0267(12) Uani 1 1 d . . . . .
H47A H 0.257288 1.003221 0.816981 0.040 Uiso 1 1 calc R U . . .
H47B H 0.169492 0.957517 0.820405 0.040 Uiso 1 1 calc R U . . .
H47C H 0.181254 1.016892 0.780493 0.040 Uiso 1 1 calc R U . . .
C48A C 0.2234(4) 0.8914(3) 0.73659(16) 0.0251(12) Uani 1 1 d . . . . .
H48A H 0.266518 0.856668 0.712560 0.038 Uiso 1 1 calc R U . . .
H48B H 0.183851 0.929755 0.720856 0.038 Uiso 1 1 calc R U . . .
H48C H 0.177060 0.867362 0.758875 0.038 Uiso 1 1 calc R U . . .
C49A C 0.3151(3) 0.8144(2) 0.99522(15) 0.0147(10) Uani 1 1 d . . . . .
C50A C 0.2146(3) 0.8511(2) 1.00163(16) 0.0173(10) Uani 1 1 d . . . . .
C51A C 0.1633(4) 0.8717(3) 1.04841(17) 0.0306(13) Uani 1 1 d . . . . .
H51A H 0.095658 0.898174 1.051868 0.037 Uiso 1 1 calc R U . . .
C52A C 0.1999(4) 0.8577(3) 1.09000(17) 0.0333(14) Uani 1 1 d D . . . .
C53A C 0.3005(4) 0.8164(2) 1.08512(16) 0.0215(11) Uani 1 1 d . . . . .
C54A C 0.3526(4) 0.7933(2) 1.12177(16) 0.0201(11) Uani 1 1 d . . . . .
H54A H 0.317889 0.802512 1.153919 0.024 Uiso 1 1 calc R U . . .
C55A C 0.4520(4) 0.7577(2) 1.11274(16) 0.0175(10) Uani 1 1 d . . . . .
C56A C 0.5089(4) 0.7356(2) 1.14965(16) 0.0210(11) Uani 1 1 d . . . . .
H56A H 0.476354 0.744848 1.182095 0.025 Uiso 1 1 calc R U . . .
C57A C 0.6068(4) 0.7022(2) 1.13899(16) 0.0236(12) Uani 1 1 d . . . . .
H57A H 0.642027 0.688010 1.164081 0.028 Uiso 1 1 calc R U . . .
C58A C 0.6597(4) 0.6874(2) 1.09028(16) 0.0204(11) Uani 1 1 d . . . . .
C59A C 0.7622(4) 0.6538(3) 1.07780(18) 0.0375(14) Uani 1 1 d . . . . .
H59A H 0.800145 0.638390 1.101743 0.045 Uiso 1 1 calc R U . . .
C60A C 0.8067(4) 0.6436(3) 1.03076(19) 0.0431(16) Uani 1 1 d . . . . .
H60A H 0.876243 0.621146 1.021578 0.052 Uiso 1 1 calc R U . . .
C61A C 0.7490(4) 0.6663(3) 0.99607(18) 0.0300(13) Uani 1 1 d . . . . .
H61A H 0.781861 0.659382 0.963508 0.036 Uiso 1 1 calc R U . . .
C62A C 0.6074(3) 0.7074(2) 1.05277(15) 0.0152(10) Uani 1 1 d . . . . .
C63A C 0.5016(4) 0.7434(2) 1.06411(15) 0.0150(10) Uani 1 1 d . . . . .
C64A C 0.3573(3) 0.7975(2) 1.03756(15) 0.0139(10) Uani 1 1 d . . . . .
C65A C 0.1645(3) 0.8739(2) 0.95877(16) 0.0198(11) Uani 1 1 d . . . . .
C66A C 0.1807(4) 0.8114(3) 0.92310(17) 0.0272(12) Uani 1 1 d . . . . .
H66A H 0.147831 0.773215 0.938496 0.041 Uiso 1 1 calc R U . . .
H66B H 0.253782 0.792826 0.912488 0.041 Uiso 1 1 calc R U . . .
H66C H 0.150904 0.828211 0.895558 0.041 Uiso 1 1 calc R U . . .
C67A C 0.2145(4) 0.9348(3) 0.93396(18) 0.0345(14) Uani 1 1 d . . . . .
H67A H 0.197598 0.976890 0.955407 0.052 Uiso 1 1 calc R U . . .
H67B H 0.189043 0.947443 0.904665 0.052 Uiso 1 1 calc R U . . .
H67C H 0.288530 0.918562 0.926090 0.052 Uiso 1 1 calc R U . . .
C68A C 0.0500(4) 0.9016(3) 0.97353(18) 0.0327(13) Uani 1 1 d . . . . .
H68A H 0.037145 0.943295 0.995061 0.049 Uiso 1 1 calc R U . . .
H68B H 0.017808 0.863729 0.989884 0.049 Uiso 1 1 calc R U . . .
H68C H 0.021662 0.915404 0.945145 0.049 Uiso 1 1 calc R U . . .
C69A C 0.1431(7) 0.8999(6) 1.1377(3) 0.029(2) Uani 0.483(7) 1 d D U P A 1
C70A C 0.2021(9) 0.9462(6) 1.1598(4) 0.033(2) Uani 0.483(7) 1 d D U P A 1
H70A H 0.263988 0.916147 1.166835 0.049 Uiso 0.483(7) 1 calc R U P A 1
H70B H 0.159549 0.968918 1.189382 0.049 Uiso 0.483(7) 1 calc R U P A 1
H70C H 0.220515 0.983266 1.137442 0.049 Uiso 0.483(7) 1 calc R U P A 1
C71A C 0.0183(8) 0.9121(7) 1.1315(4) 0.035(2) Uani 0.483(7) 1 d D U P A 1
H71A H 0.005046 0.950710 1.109114 0.053 Uiso 0.483(7) 1 calc R U P A 1
H71B H -0.026763 0.924892 1.162516 0.053 Uiso 0.483(7) 1 calc R U P A 1
H71C H 0.005531 0.867644 1.119196 0.053 Uiso 0.483(7) 1 calc R U P A 1
C72A C 0.1129(9) 0.8404(7) 1.1738(4) 0.040(2) Uani 0.483(7) 1 d D U P A 1
H72A H 0.174639 0.810053 1.180733 0.060 Uiso 0.483(7) 1 calc R U P A 1
H72B H 0.074470 0.810947 1.159669 0.060 Uiso 0.483(7) 1 calc R U P A 1
H72C H 0.070763 0.863351 1.203374 0.060 Uiso 0.483(7) 1 calc R U P A 1
C69C C 0.1237(8) 0.8716(5) 1.1387(3) 0.029(2) Uani 0.517(7) 1 d D U P A 2
C70C C 0.1679(9) 0.9212(6) 1.1662(4) 0.033(2) Uani 0.517(7) 1 d D U P A 2
H70D H 0.235456 0.897115 1.170647 0.049 Uiso 0.517(7) 1 calc R U P A 2
H70E H 0.123081 0.933475 1.197392 0.049 Uiso 0.517(7) 1 calc R U P A 2
H70F H 0.173621 0.965091 1.148286 0.049 Uiso 0.517(7) 1 calc R U P A 2
C71C C 0.0406(8) 0.9493(5) 1.1321(4) 0.035(2) Uani 0.517(7) 1 d D U P A 2
H71D H 0.072499 0.976742 1.106198 0.053 Uiso 0.517(7) 1 calc R U P A 2
H71E H 0.023172 0.977795 1.161837 0.053 Uiso 0.517(7) 1 calc R U P A 2
H71F H -0.021320 0.937665 1.124553 0.053 Uiso 0.517(7) 1 calc R U P A 2
C72C C 0.1062(9) 0.8007(6) 1.1655(4) 0.040(2) Uani 0.517(7) 1 d D U P A 2
H72D H 0.170461 0.775237 1.172985 0.060 Uiso 0.517(7) 1 calc R U P A 2
H72E H 0.081693 0.770108 1.145028 0.060 Uiso 0.517(7) 1 calc R U P A 2
H72F H 0.055534 0.812757 1.195048 0.060 Uiso 0.517(7) 1 calc R U P A 2
Yb1B Yb 0.50885(2) 0.74391(2) 0.45359(2) 0.01322(6) Uani 1 1 d . . . . .
O1B O 0.6698(2) 0.69673(15) 0.41953(10) 0.0179(7) Uani 1 1 d . . . . .
O2B O 0.4655(2) 0.79331(15) 0.38677(10) 0.0166(7) Uani 1 1 d . . . . .
O3B O 0.3467(2) 0.72772(15) 0.46419(10) 0.0152(7) Uani 1 1 d . . . . .
N1B N 0.6140(3) 0.83444(18) 0.42550(12) 0.0127(8) Uani 1 1 d . . . . .
N2B N 0.4212(3) 0.87678(18) 0.47427(12) 0.0168(9) Uani 1 1 d . . . . .
N3B N 0.4951(3) 0.65564(18) 0.39594(12) 0.0146(8) Uani 1 1 d . . . . .
N4B N 0.5617(3) 0.61071(18) 0.47688(12) 0.0146(8) Uani 1 1 d . . . . .
N5B N 0.4139(3) 0.74442(17) 0.54032(12) 0.0133(8) Uani 1 1 d . . . . .
N6B N 0.6109(3) 0.75751(18) 0.52294(12) 0.0141(8) Uani 1 1 d . . . . .
C1B C 0.7384(4) 0.7321(2) 0.39885(15) 0.0157(10) Uani 1 1 d . . . . .
C2B C 0.8367(3) 0.7018(2) 0.37617(15) 0.0155(10) Uani 1 1 d . . . . .
C3B C 0.9015(4) 0.7489(2) 0.35485(15) 0.0180(10) Uani 1 1 d . . . . .
H3BA H 0.968712 0.727436 0.339585 0.022 Uiso 1 1 calc R U . . .
C4B C 0.8760(4) 0.8224(2) 0.35425(15) 0.0178(11) Uani 1 1 d . U . . .
C5B C 0.7753(4) 0.8558(2) 0.37781(14) 0.0162(10) Uani 1 1 d . . . . .
C6B C 0.7310(4) 0.9295(2) 0.38173(15) 0.0204(11) Uani 1 1 d . . . . .
H6BA H 0.770605 0.962938 0.367365 0.024 Uiso 1 1 calc R U . . .
C7B C 0.6326(4) 0.9549(2) 0.40562(15) 0.0183(11) Uani 1 1 d . . . . .
C8B C 0.5846(4) 1.0292(2) 0.40950(16) 0.0224(11) Uani 1 1 d . . . . .
H8BA H 0.622183 1.063720 0.395053 0.027 Uiso 1 1 calc R U . . .
C9B C 0.4898(4) 1.0511(2) 0.43258(16) 0.0225(11) Uani 1 1 d . . . . .
H9BA H 0.460782 1.100836 0.434124 0.027 Uiso 1 1 calc R U . . .
C10B C 0.4294(4) 1.0012(2) 0.45542(16) 0.0188(11) Uani 1 1 d . . . . .
C11B C 0.3280(4) 1.0218(2) 0.47961(17) 0.0248(12) Uani 1 1 d . . . . .
H11B H 0.296230 1.071027 0.482129 0.030 Uiso 1 1 calc R U . . .
C12B C 0.2750(4) 0.9713(2) 0.49946(17) 0.0239(11) Uani 1 1 d . . . . .
H12B H 0.205841 0.984557 0.515313 0.029 Uiso 1 1 calc R U . . .
C13B C 0.3251(4) 0.8994(2) 0.49587(16) 0.0224(11) Uani 1 1 d . . . . .
H13B H 0.287758 0.864518 0.509857 0.027 Uiso 1 1 calc R U . . .
C14B C 0.4731(3) 0.9277(2) 0.45380(15) 0.0162(10) Uani 1 1 d . . . . .
C15B C 0.5762(3) 0.9043(2) 0.42818(15) 0.0157(10) Uani 1 1 d . . . . .
C16B C 0.7085(3) 0.8100(2) 0.40035(15) 0.0156(10) Uani 1 1 d . . . . .
C17B C 0.8736(4) 0.6201(2) 0.37498(16) 0.0201(11) Uani 1 1 d . . . . .
C18B C 0.9854(4) 0.5971(3) 0.35227(17) 0.0279(12) Uani 1 1 d . . . . .
H18D H 1.026520 0.618958 0.370027 0.042 Uiso 1 1 calc R U . . .
H18E H 0.996919 0.612653 0.319166 0.042 Uiso 1 1 calc R U . . .
H18F H 1.004952 0.544757 0.352949 0.042 Uiso 1 1 calc R U . . .
C19B C 0.8098(4) 0.5851(3) 0.34636(18) 0.0298(13) Uani 1 1 d . . . . .
H19D H 0.830251 0.532817 0.346759 0.045 Uiso 1 1 calc R U . . .
H19E H 0.821420 0.601133 0.313362 0.045 Uiso 1 1 calc R U . . .
H19F H 0.737438 0.599254 0.360874 0.045 Uiso 1 1 calc R U . . .
C20B C 0.8600(4) 0.5910(2) 0.42597(17) 0.0271(12) Uani 1 1 d . . . . .
H20D H 0.900768 0.612527 0.444124 0.041 Uiso 1 1 calc R U . . .
H20E H 0.882397 0.538821 0.424599 0.041 Uiso 1 1 calc R U . . .
H20F H 0.788045 0.603296 0.441611 0.041 Uiso 1 1 calc R U . . .
C21B C 0.9537(4) 0.8668(2) 0.32882(16) 0.0219(11) Uani 1 1 d . . . . .
C22B C 0.9787(4) 0.9178(3) 0.36355(18) 0.0311(13) Uani 1 1 d . . . . .
H22D H 1.031290 0.942679 0.346639 0.047 Uiso 1 1 calc R U . . .
H22E H 1.003653 0.890283 0.389486 0.047 Uiso 1 1 calc R U . . .
H22F H 0.917288 0.952976 0.376739 0.047 Uiso 1 1 calc R U . . .
C23B C 1.0547(4) 0.8180(3) 0.30495(17) 0.0279(12) Uani 1 1 d . . . . .
H23D H 1.101364 0.847539 0.288227 0.042 Uiso 1 1 calc R U . . .
H23E H 1.041329 0.785036 0.282112 0.042 Uiso 1 1 calc R U . . .
H23F H 1.085455 0.790421 0.329358 0.042 Uiso 1 1 calc R U . . .
C24B C 0.9133(4) 0.9085(3) 0.28776(16) 0.0289(12) Uani 1 1 d . . . . .
H24D H 0.961618 0.938107 0.272745 0.043 Uiso 1 1 calc R U . . .
H24E H 0.847283 0.939400 0.300355 0.043 Uiso 1 1 calc R U . . .
H24F H 0.905235 0.874644 0.264071 0.043 Uiso 1 1 calc R U . . .
C25B C 0.4363(3) 0.7579(2) 0.35560(15) 0.0149(10) Uani 1 1 d . . . . .
C26B C 0.3937(3) 0.7884(2) 0.31748(15) 0.0168(10) Uani 1 1 d . . . . .
C27B C 0.3610(4) 0.7420(2) 0.28824(15) 0.0178(10) Uani 1 1 d . . . . .
H27B H 0.327541 0.764115 0.264203 0.021 Uiso 1 1 calc R U . . .
C28B C 0.3720(4) 0.6689(2) 0.29056(15) 0.0204(11) Uani 1 1 d . . . . .
C29B C 0.4253(4) 0.6356(2) 0.32635(15) 0.0207(11) Uani 1 1 d . . . . .
C30B C 0.4585(4) 0.5611(2) 0.33223(16) 0.0294(13) Uani 1 1 d . . . . .
H30B H 0.446148 0.527917 0.310761 0.035 Uiso 1 1 calc R U . . .
C31B C 0.5084(4) 0.5357(2) 0.36835(16) 0.0241(12) Uani 1 1 d . . . . .
C32B C 0.5510(4) 0.4609(2) 0.37307(17) 0.0309(13) Uani 1 1 d . . . . .
H32B H 0.544623 0.426631 0.350678 0.037 Uiso 1 1 calc R U . . .
C33B C 0.5999(4) 0.4390(2) 0.40886(17) 0.0302(13) Uani 1 1 d . . . . .
H33B H 0.630990 0.389934 0.409960 0.036 Uiso 1 1 calc R U . . .
C34B C 0.6061(4) 0.4879(2) 0.44536(16) 0.0203(11) Uani 1 1 d . . . . .
C35B C 0.6506(4) 0.4665(2) 0.48479(16) 0.0240(12) Uani 1 1 d . . . . .
H35B H 0.681279 0.417768 0.487807 0.029 Uiso 1 1 calc R U . . .
C36B C 0.6491(4) 0.5165(2) 0.51876(17) 0.0232(11) Uani 1 1 d . . . . .
H36B H 0.679234 0.502983 0.545526 0.028 Uiso 1 1 calc R U . . .
C37B C 0.6031(3) 0.5873(2) 0.51380(16) 0.0193(11) Uani 1 1 d . . . . .
H37B H 0.601085 0.620961 0.538270 0.023 Uiso 1 1 calc R U . . .
C38B C 0.5644(3) 0.5617(2) 0.44267(15) 0.0176(11) Uani 1 1 d . . . . .
C39B C 0.5210(3) 0.5852(2) 0.40143(15) 0.0163(10) Uani 1 1 d . . . . .
C40B C 0.4518(3) 0.6809(2) 0.35891(15) 0.0156(10) Uani 1 1 d . . . . .
C41B C 0.3790(4) 0.8691(2) 0.30999(16) 0.0207(11) Uani 1 1 d . . . . .
C42B C 0.4827(4) 0.8932(3) 0.30425(18) 0.0292(12) Uani 1 1 d . . . . .
H42D H 0.528129 0.871403 0.275068 0.044 Uiso 1 1 calc R U . . .
H42E H 0.513455 0.877852 0.331781 0.044 Uiso 1 1 calc R U . . .
H42F H 0.472175 0.945518 0.302279 0.044 Uiso 1 1 calc R U . . .
C43B C 0.3365(4) 0.8921(3) 0.26487(17) 0.0299(13) Uani 1 1 d . . . . .
H43D H 0.382495 0.867045 0.236894 0.045 Uiso 1 1 calc R U . . .
H43E H 0.330948 0.943985 0.261176 0.045 Uiso 1 1 calc R U . . .
H43F H 0.269123 0.879958 0.267901 0.045 Uiso 1 1 calc R U . . .
C44B C 0.3045(4) 0.9094(2) 0.35321(16) 0.0274(12) Uani 1 1 d . . . . .
H44D H 0.331060 0.896915 0.382238 0.041 Uiso 1 1 calc R U . . .
H44E H 0.238051 0.895609 0.356289 0.041 Uiso 1 1 calc R U . . .
H44F H 0.296940 0.961167 0.348548 0.041 Uiso 1 1 calc R U . . .
C45B C 0.3256(5) 0.6257(3) 0.25894(17) 0.0350(14) Uani 1 1 d . . . . .
C46B C 0.2617(4) 0.6736(3) 0.22850(17) 0.0319(13) Uani 1 1 d . . . . .
H46D H 0.305216 0.699981 0.206410 0.048 Uiso 1 1 calc R U . . .
H46E H 0.208211 0.707681 0.249158 0.048 Uiso 1 1 calc R U . . .
H46F H 0.230482 0.644028 0.210365 0.048 Uiso 1 1 calc R U . . .
C47B C 0.4070(6) 0.5757(3) 0.22412(19) 0.063(2) Uani 1 1 d . . . . .
H47D H 0.447749 0.604053 0.202215 0.094 Uiso 1 1 calc R U . . .
H47E H 0.374435 0.547169 0.205915 0.094 Uiso 1 1 calc R U . . .
H47F H 0.451091 0.543708 0.241800 0.094 Uiso 1 1 calc R U . . .
C48B C 0.2510(5) 0.5846(3) 0.2917(2) 0.067(2) Uani 1 1 d . . . . .
H48D H 0.212130 0.563523 0.272253 0.100 Uiso 1 1 calc R U . . .
H48E H 0.204187 0.617925 0.315465 0.100 Uiso 1 1 calc R U . . .
H48F H 0.289928 0.546424 0.307794 0.100 Uiso 1 1 calc R U . . .
C49B C 0.2796(3) 0.7303(2) 0.50384(15) 0.0136(10) Uani 1 1 d . . . . .
C50B C 0.1801(3) 0.7265(2) 0.50730(15) 0.0149(10) Uani 1 1 d . . . . .
C51B C 0.1175(3) 0.7294(2) 0.55347(16) 0.0200(11) Uani 1 1 d . . . . .
H51B H 0.048583 0.725918 0.554943 0.024 Uiso 1 1 calc R U . . .
C52B C 0.1459(3) 0.7367(2) 0.59621(15) 0.0185(10) Uani 1 1 d . . . . .
C53B C 0.2496(3) 0.7417(2) 0.59353(15) 0.0153(10) Uani 1 1 d . . . . .
C54B C 0.2974(3) 0.7478(2) 0.63225(16) 0.0179(10) Uani 1 1 d . . . . .
H54B H 0.258769 0.748665 0.663816 0.022 Uiso 1 1 calc R U . . .
C55B C 0.3996(3) 0.7527(2) 0.62536(15) 0.0161(10) Uani 1 1 d . . . . .
C56B C 0.4518(4) 0.7578(2) 0.66404(16) 0.0203(11) Uani 1 1 d . . . . .
H56B H 0.415161 0.758324 0.695971 0.024 Uiso 1 1 calc R U . . .
C57B C 0.5498(4) 0.7616(2) 0.65601(16) 0.0227(11) Uani 1 1 d . . . . .
H57B H 0.581638 0.764454 0.682314 0.027 Uiso 1 1 calc R U . . .
C58B C 0.6088(4) 0.7616(2) 0.60826(16) 0.0186(11) Uani 1 1 d . . . . .
C59B C 0.7107(4) 0.7665(2) 0.59910(17) 0.0238(11) Uani 1 1 d . . . . .
H59B H 0.744709 0.770209 0.624563 0.029 Uiso 1 1 calc R U . . .
C60B C 0.7621(4) 0.7660(3) 0.55231(17) 0.0250(12) Uani 1 1 d . . . . .
H60B H 0.831999 0.769052 0.545077 0.030 Uiso 1 1 calc R U . . .
C61B C 0.7090(4) 0.7607(2) 0.51550(17) 0.0209(11) Uani 1 1 d . . . . .
H61B H 0.745469 0.759449 0.483499 0.025 Uiso 1 1 calc R U . . .
C62B C 0.5612(3) 0.7577(2) 0.56910(15) 0.0127(10) Uani 1 1 d . . . . .
C63B C 0.4555(3) 0.7517(2) 0.57774(15) 0.0140(10) Uani 1 1 d . . . . .
C64B C 0.3146(3) 0.7389(2) 0.54744(15) 0.0126(10) Uani 1 1 d . . . . .
C65B C 0.1384(4) 0.7189(3) 0.46151(16) 0.0235(11) Uani 1 1 d . . . . .
C66B C 0.1911(4) 0.6462(3) 0.43684(17) 0.0344(14) Uani 1 1 d . . . . .
H66D H 0.175335 0.607298 0.458182 0.052 Uiso 1 1 calc R U . . .
H66E H 0.264883 0.643530 0.429300 0.052 Uiso 1 1 calc R U . . .
H66F H 0.166597 0.641434 0.407373 0.052 Uiso 1 1 calc R U . . .
C67B C 0.0236(4) 0.7228(3) 0.47182(17) 0.0330(13) Uani 1 1 d . . . . .
H67D H 0.007180 0.682731 0.491886 0.050 Uiso 1 1 calc R U . . .
H67E H 0.000576 0.719863 0.441757 0.050 Uiso 1 1 calc R U . . .
H67F H -0.010724 0.768176 0.488444 0.050 Uiso 1 1 calc R U . . .
C68B C 0.1604(4) 0.7816(3) 0.42835(17) 0.0376(14) Uani 1 1 d . . . . .
H68D H 0.124176 0.827181 0.444190 0.056 Uiso 1 1 calc R U . . .
H68E H 0.137341 0.776188 0.398586 0.056 Uiso 1 1 calc R U . . .
H68F H 0.233736 0.781032 0.421304 0.056 Uiso 1 1 calc R U . . .
C69B C 0.0679(4) 0.7403(3) 0.64363(17) 0.0316(13) Uani 1 1 d . . . . .
C70B C 0.0550(4) 0.8127(3) 0.67040(18) 0.0404(15) Uani 1 1 d . . . . .
H70G H 0.037615 0.852259 0.649319 0.061 Uiso 1 1 calc R U . . .
H70H H 0.118805 0.815904 0.680107 0.061 Uiso 1 1 calc R U . . .
H70I H 0.000443 0.815637 0.698710 0.061 Uiso 1 1 calc R U . . .
C71B C 0.0988(4) 0.6757(3) 0.67511(18) 0.0438(16) Uani 1 1 d . . . . .
H71G H 0.108234 0.630881 0.656897 0.066 Uiso 1 1 calc R U . . .
H71H H 0.045205 0.676159 0.703551 0.066 Uiso 1 1 calc R U . . .
H71I H 0.162635 0.679223 0.684715 0.066 Uiso 1 1 calc R U . . .
C72B C -0.0384(4) 0.7352(4) 0.63542(18) 0.0472(17) Uani 1 1 d . . . . .
H72G H -0.034853 0.689514 0.619289 0.071 Uiso 1 1 calc R U . . .
H72H H -0.062055 0.774864 0.615569 0.071 Uiso 1 1 calc R U . . .
H72I H -0.085974 0.738077 0.666162 0.071 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1A O2A 2.242(3) . ?
Yb1A O1A 2.252(3) . ?
Yb1A O3A 2.268(3) . ?
Yb1A N3A 2.448(3) . ?
Yb1A N1A 2.473(3) . ?
Yb1A N5A 2.584(3) . ?
Yb1A N2A 2.601(4) . ?
Yb1A N4A 2.605(3) . ?
Yb1A N6A 2.697(4) . ?
Yb1A C25A 3.139(4) . ?
Yb1A C1A 3.202(5) . ?
O1A C1A 1.318(5) . ?
O2A C25A 1.304(5) . ?
O3A C49A 1.295(5) . ?
N1A C15A 1.333(5) . ?
N1A C16A 1.346(5) . ?
N2A C13A 1.322(6) . ?
N2A C14A 1.362(5) . ?
N3A C39A 1.333(5) . ?
N3A C40A 1.345(5) . ?
N4A C37A 1.333(5) . ?
N4A C38A 1.368(5) . ?
N5A C63A 1.333(5) . ?
N5A C64A 1.345(5) . ?
N6A C61A 1.318(6) . ?
N6A C62A 1.358(5) . ?
C1A C2A 1.391(6) . ?
C1A C16A 1.430(6) . ?
C2A C3A 1.409(6) . ?
C2A C17A 1.535(6) . ?
C3A C4A 1.395(6) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.429(6) . ?
C4A C21A 1.546(6) . ?
C5A C6A 1.408(6) . ?
C5A C16A 1.456(6) . ?
C6A C7A 1.373(6) . ?
C6A H6AA 0.9500 . ?
C7A C15A 1.428(6) . ?
C7A C8A 1.442(6) . ?
C8A C9A 1.341(7) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.438(6) . ?
C9A H9AA 0.9500 . ?
C10A C11A 1.387(7) . ?
C10A C14A 1.409(6) . ?
C11A C12A 1.360(6) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.407(6) . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.434(6) . ?
C17A C18A 1.539(6) . ?
C17A C20A 1.540(7) . ?
C17A C19A 1.546(6) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A C24A 1.531(7) . ?
C21A C22A 1.537(7) . ?
C21A C23A 1.558(7) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A C26A 1.391(6) . ?
C25A C40A 1.447(6) . ?
C26A C27A 1.424(6) . ?
C26A C41A 1.529(6) . ?
C27A C28A 1.371(6) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.431(6) . ?
C28A C45A 1.544(6) . ?
C29A C30A 1.398(6) . ?
C29A C40A 1.432(6) . ?
C30A C31A 1.380(6) . ?
C30A H30A 0.9500 . ?
C31A C39A 1.412(6) . ?
C31A C32A 1.442(6) . ?
C32A C33A 1.342(7) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.443(6) . ?
C33A H33A 0.9500 . ?
C34A C38A 1.398(6) . ?
C34A C35A 1.408(6) . ?
C35A C36A 1.376(6) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.381(6) . ?
C36A H36A 0.9500 . ?
C37A H37A 0.9500 . ?
C38A C39A 1.444(6) . ?
C41A C44A 1.529(6) . ?
C41A C43A 1.536(7) . ?
C41A C42A 1.553(6) . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C45A C47A 1.536(6) . ?
C45A C46A 1.537(6) . ?
C45A C48A 1.541(6) . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C49A C50A 1.393(6) . ?
C49A C64A 1.450(6) . ?
C50A C51A 1.406(6) . ?
C50A C65A 1.539(6) . ?
C51A C52A 1.384(7) . ?
C51A H51A 0.9500 . ?
C52A C53A 1.427(6) . ?
C52A C69C 1.558(8) . ?
C52A C69A 1.575(9) . ?
C53A C54A 1.402(6) . ?
C53A C64A 1.440(6) . ?
C54A C55A 1.372(6) . ?
C54A H54A 0.9500 . ?
C55A C63A 1.427(6) . ?
C55A C56A 1.444(6) . ?
C56A C57A 1.343(6) . ?
C56A H56A 0.9500 . ?
C57A C58A 1.442(6) . ?
C57A H57A 0.9500 . ?
C58A C59A 1.400(7) . ?
C58A C62A 1.413(6) . ?
C59A C60A 1.363(7) . ?
C59A H59A 0.9500 . ?
C60A C61A 1.401(7) . ?
C60A H60A 0.9500 . ?
C61A H61A 0.9500 . ?
C62A C63A 1.450(6) . ?
C65A C68A 1.526(7) . ?
C65A C66A 1.535(6) . ?
C65A C67A 1.548(6) . ?
C66A H66A 0.9800 . ?
C66A H66B 0.9800 . ?
C66A H66C 0.9800 . ?
C67A H67A 0.9800 . ?
C67A H67B 0.9800 . ?
C67A H67C 0.9800 . ?
C68A H68A 0.9800 . ?
C68A H68B 0.9800 . ?
C68A H68C 0.9800 . ?
C69A C70A 1.526(11) . ?
C69A C72A 1.578(11) . ?
C69A C71A 1.722(10) . ?
C70A H70A 0.9800 . ?
C70A H70B 0.9800 . ?
C70A H70C 0.9800 . ?
C71A H71A 0.9800 . ?
C71A H71B 0.9800 . ?
C71A H71C 0.9800 . ?
C72A H72A 0.9800 . ?
C72A H72B 0.9800 . ?
C72A H72C 0.9800 . ?
C69C C70C 1.521(11) . ?
C69C C72C 1.573(11) . ?
C69C C71C 1.713(9) . ?
C70C H70D 0.9800 . ?
C70C H70E 0.9800 . ?
C70C H70F 0.9800 . ?
C71C H71D 0.9800 . ?
C71C H71E 0.9800 . ?
C71C H71F 0.9800 . ?
C72C H72D 0.9800 . ?
C72C H72E 0.9800 . ?
C72C H72F 0.9800 . ?
Yb1B O1B 2.238(3) . ?
Yb1B O2B 2.252(3) . ?
Yb1B O3B 2.257(3) . ?
Yb1B N3B 2.434(3) . ?
Yb1B N1B 2.476(3) . ?
Yb1B N5B 2.562(3) . ?
Yb1B N2B 2.602(3) . ?
Yb1B N4B 2.610(3) . ?
Yb1B N6B 2.688(4) . ?
Yb1B C25B 3.149(5) . ?
Yb1B C1B 3.182(5) . ?
O1B C1B 1.301(5) . ?
O2B C25B 1.295(5) . ?
O3B C49B 1.304(5) . ?
N1B C15B 1.328(5) . ?
N1B C16B 1.345(5) . ?
N2B C13B 1.326(6) . ?
N2B C14B 1.367(6) . ?
N3B C39B 1.332(5) . ?
N3B C40B 1.353(5) . ?
N4B C37B 1.327(5) . ?
N4B C38B 1.354(5) . ?
N5B C63B 1.331(5) . ?
N5B C64B 1.356(5) . ?
N6B C61B 1.329(6) . ?
N6B C62B 1.360(5) . ?
C1B C2B 1.387(6) . ?
C1B C16B 1.457(6) . ?
C2B C3B 1.426(6) . ?
C2B C17B 1.537(6) . ?
C3B C4B 1.375(6) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.435(6) . ?
C4B C21B 1.545(6) . ?
C5B C6B 1.412(6) . ?
C5B C16B 1.436(6) . ?
C6B C7B 1.380(6) . ?
C6B H6BA 0.9500 . ?
C7B C15B 1.415(6) . ?
C7B C8B 1.434(6) . ?
C8B C9B 1.323(6) . ?
C8B H8BA 0.9500 . ?
C9B C10B 1.441(6) . ?
C9B H9BA 0.9500 . ?
C10B C11B 1.404(6) . ?
C10B C14B 1.407(6) . ?
C11B C12B 1.362(6) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.402(6) . ?
C12B H12B 0.9500 . ?
C13B H13B 0.9500 . ?
C14B C15B 1.442(6) . ?
C17B C18B 1.518(6) . ?
C17B C20B 1.542(6) . ?
C17B C19B 1.551(6) . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B C22B 1.531(6) . ?
C21B C24B 1.542(6) . ?
C21B C23B 1.544(7) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B C26B 1.403(6) . ?
C25B C40B 1.443(6) . ?
C26B C27B 1.418(6) . ?
C26B C41B 1.526(6) . ?
C27B C28B 1.370(6) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.443(6) . ?
C28B C45B 1.535(7) . ?
C29B C30B 1.419(6) . ?
C29B C40B 1.424(6) . ?
C30B C31B 1.381(6) . ?
C30B H30B 0.9500 . ?
C31B C39B 1.405(6) . ?
C31B C32B 1.444(6) . ?
C32B C33B 1.350(7) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.437(6) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.405(6) . ?
C34B C38B 1.416(6) . ?
C35B C36B 1.368(6) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.389(6) . ?
C36B H36B 0.9500 . ?
C37B H37B 0.9500 . ?
C38B C39B 1.451(6) . ?
C41B C43B 1.543(6) . ?
C41B C44B 1.544(6) . ?
C41B C42B 1.550(6) . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45B C47B 1.522(7) . ?
C45B C46B 1.524(7) . ?
C45B C48B 1.559(8) . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49B C50B 1.360(6) . ?
C49B C64B 1.447(6) . ?
C50B C51B 1.420(6) . ?
C50B C65B 1.550(6) . ?
C51B C52B 1.373(6) . ?
C51B H51B 0.9500 . ?
C52B C53B 1.427(6) . ?
C52B C69B 1.544(6) . ?
C53B C54B 1.412(6) . ?
C53B C64B 1.432(6) . ?
C54B C55B 1.394(6) . ?
C54B H54B 0.9500 . ?
C55B C63B 1.422(6) . ?
C55B C56B 1.446(6) . ?
C56B C57B 1.329(6) . ?
C56B H56B 0.9500 . ?
C57B C58B 1.442(6) . ?
C57B H57B 0.9500 . ?
C58B C59B 1.387(6) . ?
C58B C62B 1.414(6) . ?
C59B C60B 1.382(6) . ?
C59B H59B 0.9500 . ?
C60B C61B 1.409(6) . ?
C60B H60B 0.9500 . ?
C61B H61B 0.9500 . ?
C62B C63B 1.443(6) . ?
C65B C67B 1.525(7) . ?
C65B C66B 1.542(7) . ?
C65B C68B 1.549(7) . ?
C66B H66D 0.9800 . ?
C66B H66E 0.9800 . ?
C66B H66F 0.9800 . ?
C67B H67D 0.9800 . ?
C67B H67E 0.9800 . ?
C67B H67F 0.9800 . ?
C68B H68D 0.9800 . ?
C68B H68E 0.9800 . ?
C68B H68F 0.9800 . ?
C69B C72B 1.539(7) . ?
C69B C70B 1.550(7) . ?
C69B C71B 1.555(7) . ?
C70B H70G 0.9800 . ?
C70B H70H 0.9800 . ?
C70B H70I 0.9800 . ?
C71B H71G 0.9800 . ?
C71B H71H 0.9800 . ?
C71B H71I 0.9800 . ?
C72B H72G 0.9800 . ?
C72B H72H 0.9800 . ?
C72B H72I 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
O2A Yb1A O1A 95.86(11) . . ?
O2A Yb1A O3A 78.85(10) . . ?
O1A Yb1A O3A 145.41(10) . . ?
O2A Yb1A N3A 66.83(10) . . ?
O1A Yb1A N3A 78.05(11) . . ?
O3A Yb1A N3A 68.39(11) . . ?
O2A Yb1A N1A 71.93(11) . . ?
O1A Yb1A N1A 65.86(11) . . ?
O3A Yb1A N1A 140.02(11) . . ?
N3A Yb1A N1A 120.83(11) . . ?
O2A Yb1A N5A 134.32(11) . . ?
O1A Yb1A N5A 129.82(11) . . ?
O3A Yb1A N5A 63.73(10) . . ?
N3A Yb1A N5A 116.94(11) . . ?
N1A Yb1A N5A 122.23(11) . . ?
O2A Yb1A N2A 73.25(10) . . ?
O1A Yb1A N2A 129.83(11) . . ?
O3A Yb1A N2A 81.78(11) . . ?
N3A Yb1A N2A 133.58(11) . . ?
N1A Yb1A N2A 64.20(12) . . ?
N5A Yb1A N2A 76.21(11) . . ?
O2A Yb1A N4A 131.39(10) . . ?
O1A Yb1A N4A 69.71(11) . . ?
O3A Yb1A N4A 88.12(11) . . ?
N3A Yb1A N4A 64.82(11) . . ?
N1A Yb1A N4A 131.76(11) . . ?
N5A Yb1A N4A 74.88(11) . . ?
N2A Yb1A N4A 150.93(11) . . ?
O2A Yb1A N6A 144.52(10) . . ?
O1A Yb1A N6A 78.02(11) . . ?
O3A Yb1A N6A 125.03(11) . . ?
N3A Yb1A N6A 142.27(11) . . ?
N1A Yb1A N6A 73.77(11) . . ?
N5A Yb1A N6A 61.33(11) . . ?
N2A Yb1A N6A 83.99(11) . . ?
N4A Yb1A N6A 79.67(11) . . ?
O2A Yb1A C25A 20.56(10) . . ?
O1A Yb1A C25A 96.22(11) . . ?
O3A Yb1A C25A 67.24(10) . . ?
N3A Yb1A C25A 47.48(11) . . ?
N1A Yb1A C25A 90.60(11) . . ?
N5A Yb1A C25A 130.17(11) . . ?
N2A Yb1A C25A 88.85(11) . . ?
N4A Yb1A C25A 112.24(11) . . ?
N6A Yb1A C25A 164.37(11) . . ?
O2A Yb1A C1A 87.03(11) . . ?
O1A Yb1A C1A 19.56(11) . . ?
O3A Yb1A C1A 157.89(10) . . ?
N3A Yb1A C1A 90.48(11) . . ?
N1A Yb1A C1A 46.35(12) . . ?
N5A Yb1A C1A 135.85(11) . . ?
N2A Yb1A C1A 110.49(11) . . ?
N4A Yb1A C1A 88.59(11) . . ?
N6A Yb1A C1A 75.70(11) . . ?
C25A Yb1A C1A 93.96(11) . . ?
C1A O1A Yb1A 125.6(3) . . ?
C25A O2A Yb1A 122.3(3) . . ?
C49A O3A Yb1A 128.6(3) . . ?
C15A N1A C16A 120.1(4) . . ?
C15A N1A Yb1A 122.1(3) . . ?
C16A N1A Yb1A 117.4(3) . . ?
C13A N2A C14A 117.4(4) . . ?
C13A N2A Yb1A 124.8(3) . . ?
C14A N2A Yb1A 116.6(3) . . ?
C39A N3A C40A 120.0(4) . . ?
C39A N3A Yb1A 123.0(3) . . ?
C40A N3A Yb1A 116.1(3) . . ?
C37A N4A C38A 116.3(4) . . ?
C37A N4A Yb1A 127.2(3) . . ?
C38A N4A Yb1A 116.0(3) . . ?
C63A N5A C64A 118.8(4) . . ?
C63A N5A Yb1A 124.2(3) . . ?
C64A N5A Yb1A 116.9(3) . . ?
C61A N6A C62A 116.8(4) . . ?
C61A N6A Yb1A 123.8(3) . . ?
C62A N6A Yb1A 119.3(3) . . ?
O1A C1A C2A 125.1(4) . . ?
O1A C1A C16A 116.7(4) . . ?
C2A C1A C16A 118.2(4) . . ?
O1A C1A Yb1A 34.9(2) . . ?
C2A C1A Yb1A 160.0(3) . . ?
C16A C1A Yb1A 81.8(3) . . ?
C1A C2A C3A 118.1(4) . . ?
C1A C2A C17A 120.3(4) . . ?
C3A C2A C17A 121.6(4) . . ?
C4A C3A C2A 126.4(5) . . ?
C4A C3A H3AA 116.8 . . ?
C2A C3A H3AA 116.8 . . ?
C3A C4A C5A 116.7(4) . . ?
C3A C4A C21A 120.0(4) . . ?
C5A C4A C21A 123.3(4) . . ?
C6A C5A C4A 127.9(4) . . ?
C6A C5A C16A 114.5(4) . . ?
C4A C5A C16A 117.6(4) . . ?
C7A C6A C5A 122.8(4) . . ?
C7A C6A H6AA 118.6 . . ?
C5A C6A H6AA 118.6 . . ?
C6A C7A C15A 117.9(4) . . ?
C6A C7A C8A 124.0(4) . . ?
C15A C7A C8A 118.1(4) . . ?
C9A C8A C7A 121.1(4) . . ?
C9A C8A H8AA 119.4 . . ?
C7A C8A H8AA 119.4 . . ?
C8A C9A C10A 122.3(4) . . ?
C8A C9A H9AA 118.8 . . ?
C10A C9A H9AA 118.8 . . ?
C11A C10A C14A 118.3(4) . . ?
C11A C10A C9A 123.5(4) . . ?
C14A C10A C9A 118.2(4) . . ?
C12A C11A C10A 119.8(4) . . ?
C12A C11A H11A 120.1 . . ?
C10A C11A H11A 120.1 . . ?
C11A C12A C13A 118.4(5) . . ?
C11A C12A H12A 120.8 . . ?
C13A C12A H12A 120.8 . . ?
N2A C13A C12A 123.9(4) . . ?
N2A C13A H13A 118.1 . . ?
C12A C13A H13A 118.1 . . ?
N2A C14A C10A 122.2(4) . . ?
N2A C14A C15A 117.7(4) . . ?
C10A C14A C15A 120.1(4) . . ?
N1A C15A C7A 121.8(4) . . ?
N1A C15A C14A 118.3(4) . . ?
C7A C15A C14A 120.0(4) . . ?
N1A C16A C1A 114.3(4) . . ?
N1A C16A C5A 122.8(4) . . ?
C1A C16A C5A 122.9(4) . . ?
C2A C17A C18A 110.0(4) . . ?
C2A C17A C20A 112.3(4) . . ?
C18A C17A C20A 108.2(4) . . ?
C2A C17A C19A 110.9(4) . . ?
C18A C17A C19A 108.3(4) . . ?
C20A C17A C19A 106.9(4) . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17A C19A H19A 109.5 . . ?
C17A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17A C20A H20A 109.5 . . ?
C17A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C17A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C24A C21A C22A 106.0(4) . . ?
C24A C21A C4A 112.6(4) . . ?
C22A C21A C4A 110.9(4) . . ?
C24A C21A C23A 106.3(5) . . ?
C22A C21A C23A 110.2(4) . . ?
C4A C21A C23A 110.6(4) . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21A C23A H23A 109.5 . . ?
C21A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C21A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C21A C24A H24A 109.5 . . ?
C21A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C21A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
O2A C25A C26A 125.3(4) . . ?
O2A C25A C40A 117.4(4) . . ?
C26A C25A C40A 117.3(4) . . ?
O2A C25A Yb1A 37.13(18) . . ?
C26A C25A Yb1A 157.5(3) . . ?
C40A C25A Yb1A 82.1(2) . . ?
C25A C26A C27A 117.3(4) . . ?
C25A C26A C41A 120.7(4) . . ?
C27A C26A C41A 122.0(4) . . ?
C28A C27A C26A 127.4(4) . . ?
C28A C27A H27A 116.3 . . ?
C26A C27A H27A 116.3 . . ?
C27A C28A C29A 116.6(4) . . ?
C27A C28A C45A 121.2(4) . . ?
C29A C28A C45A 122.1(4) . . ?
C30A C29A C28A 127.5(4) . . ?
C30A C29A C40A 114.9(4) . . ?
C28A C29A C40A 117.6(4) . . ?
C31A C30A C29A 122.3(4) . . ?
C31A C30A H30A 118.8 . . ?
C29A C30A H30A 118.8 . . ?
C30A C31A C39A 117.9(4) . . ?
C30A C31A C32A 124.1(4) . . ?
C39A C31A C32A 117.9(4) . . ?
C33A C32A C31A 121.5(5) . . ?
C33A C32A H32A 119.2 . . ?
C31A C32A H32A 119.2 . . ?
C32A C33A C34A 121.2(5) . . ?
C32A C33A H33A 119.4 . . ?
C34A C33A H33A 119.4 . . ?
C38A C34A C35A 117.8(4) . . ?
C38A C34A C33A 119.5(4) . . ?
C35A C34A C33A 122.6(4) . . ?
C36A C35A C34A 118.8(4) . . ?
C36A C35A H35A 120.6 . . ?
C34A C35A H35A 120.6 . . ?
C35A C36A C37A 119.1(5) . . ?
C35A C36A H36A 120.5 . . ?
C37A C36A H36A 120.5 . . ?
N4A C37A C36A 124.6(4) . . ?
N4A C37A H37A 117.7 . . ?
C36A C37A H37A 117.7 . . ?
N4A C38A C34A 123.3(4) . . ?
N4A C38A C39A 117.9(4) . . ?
C34A C38A C39A 118.8(4) . . ?
N3A C39A C31A 121.4(4) . . ?
N3A C39A C38A 117.9(4) . . ?
C31A C39A C38A 120.7(4) . . ?
N3A C40A C29A 122.8(4) . . ?
N3A C40A C25A 113.5(4) . . ?
C29A C40A C25A 123.6(4) . . ?
C26A C41A C44A 109.5(4) . . ?
C26A C41A C43A 110.4(4) . . ?
C44A C41A C43A 109.7(4) . . ?
C26A C41A C42A 112.8(4) . . ?
C44A C41A C42A 107.4(4) . . ?
C43A C41A C42A 106.9(4) . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C41A C43A H43A 109.5 . . ?
C41A C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C41A C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C41A C44A H44A 109.5 . . ?
C41A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C41A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C47A C45A C46A 112.3(4) . . ?
C47A C45A C48A 105.9(4) . . ?
C46A C45A C48A 106.2(4) . . ?
C47A C45A C28A 109.6(3) . . ?
C46A C45A C28A 110.9(4) . . ?
C48A C45A C28A 111.8(4) . . ?
C45A C46A H46A 109.5 . . ?
C45A C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
C45A C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C45A C47A H47A 109.5 . . ?
C45A C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C45A C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C45A C48A H48A 109.5 . . ?
C45A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C45A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
O3A C49A C50A 125.4(4) . . ?
O3A C49A C64A 117.2(4) . . ?
C50A C49A C64A 117.4(4) . . ?
C49A C50A C51A 117.6(4) . . ?
C49A C50A C65A 121.2(4) . . ?
C51A C50A C65A 121.0(4) . . ?
C52A C51A C50A 127.5(5) . . ?
C52A C51A H51A 116.3 . . ?
C50A C51A H51A 116.3 . . ?
C51A C52A C53A 116.5(4) . . ?
C51A C52A C69C 118.9(6) . . ?
C53A C52A C69C 123.0(5) . . ?
C51A C52A C69A 120.5(5) . . ?
C53A C52A C69A 121.6(5) . . ?
C54A C53A C52A 127.2(4) . . ?
C54A C53A C64A 115.2(4) . . ?
C52A C53A C64A 117.6(4) . . ?
C55A C54A C53A 122.2(4) . . ?
C55A C54A H54A 118.9 . . ?
C53A C54A H54A 118.9 . . ?
C54A C55A C63A 117.7(4) . . ?
C54A C55A C56A 123.5(4) . . ?
C63A C55A C56A 118.9(4) . . ?
C57A C56A C55A 121.3(4) . . ?
C57A C56A H56A 119.4 . . ?
C55A C56A H56A 119.4 . . ?
C56A C57A C58A 121.4(4) . . ?
C56A C57A H57A 119.3 . . ?
C58A C57A H57A 119.3 . . ?
C59A C58A C62A 117.3(4) . . ?
C59A C58A C57A 123.0(4) . . ?
C62A C58A C57A 119.7(4) . . ?
C60A C59A C58A 119.0(5) . . ?
C60A C59A H59A 120.5 . . ?
C58A C59A H59A 120.5 . . ?
C59A C60A C61A 119.5(5) . . ?
C59A C60A H60A 120.2 . . ?
C61A C60A H60A 120.2 . . ?
N6A C61A C60A 123.8(5) . . ?
N6A C61A H61A 118.1 . . ?
C60A C61A H61A 118.1 . . ?
N6A C62A C58A 123.5(4) . . ?
N6A C62A C63A 117.4(4) . . ?
C58A C62A C63A 119.1(4) . . ?
N5A C63A C55A 122.6(4) . . ?
N5A C63A C62A 117.7(4) . . ?
C55A C63A C62A 119.7(4) . . ?
N5A C64A C53A 123.5(4) . . ?
N5A C64A C49A 113.3(4) . . ?
C53A C64A C49A 123.2(4) . . ?
C68A C65A C66A 107.4(4) . . ?
C68A C65A C50A 112.5(4) . . ?
C66A C65A C50A 111.5(4) . . ?
C68A C65A C67A 108.8(4) . . ?
C66A C65A C67A 109.3(4) . . ?
C50A C65A C67A 107.3(4) . . ?
C65A C66A H66A 109.5 . . ?
C65A C66A H66B 109.5 . . ?
H66A C66A H66B 109.5 . . ?
C65A C66A H66C 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
C65A C67A H67A 109.5 . . ?
C65A C67A H67B 109.5 . . ?
H67A C67A H67B 109.5 . . ?
C65A C67A H67C 109.5 . . ?
H67A C67A H67C 109.5 . . ?
H67B C67A H67C 109.5 . . ?
C65A C68A H68A 109.5 . . ?
C65A C68A H68B 109.5 . . ?
H68A C68A H68B 109.5 . . ?
C65A C68A H68C 109.5 . . ?
H68A C68A H68C 109.5 . . ?
H68B C68A H68C 109.5 . . ?
C70A C69A C52A 117.0(8) . . ?
C70A C69A C72A 109.5(8) . . ?
C52A C69A C72A 105.1(8) . . ?
C70A C69A C71A 132.8(9) . . ?
C52A C69A C71A 101.3(7) . . ?
C72A C69A C71A 84.0(8) . . ?
C69A C70A H70A 109.5 . . ?
C69A C70A H70B 109.5 . . ?
H70A C70A H70B 109.5 . . ?
C69A C70A H70C 109.5 . . ?
H70A C70A H70C 109.5 . . ?
H70B C70A H70C 109.5 . . ?
C69A C71A H71A 109.5 . . ?
C69A C71A H71B 109.5 . . ?
H71A C71A H71B 109.5 . . ?
C69A C71A H71C 109.5 . . ?
H71A C71A H71C 109.5 . . ?
H71B C71A H71C 109.5 . . ?
C69A C72A H72A 109.5 . . ?
C69A C72A H72B 109.5 . . ?
H72A C72A H72B 109.5 . . ?
C69A C72A H72C 109.5 . . ?
H72A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
C70C C69C C52A 104.4(8) . . ?
C70C C69C C72C 113.8(8) . . ?
C52A C69C C72C 113.3(7) . . ?
C70C C69C C71C 82.5(8) . . ?
C52A C69C C71C 105.4(6) . . ?
C72C C69C C71C 131.2(9) . . ?
C69C C70C H70D 109.5 . . ?
C69C C70C H70E 109.5 . . ?
H70D C70C H70E 109.5 . . ?
C69C C70C H70F 109.5 . . ?
H70D C70C H70F 109.5 . . ?
H70E C70C H70F 109.5 . . ?
C69C C71C H71D 109.5 . . ?
C69C C71C H71E 109.5 . . ?
H71D C71C H71E 109.5 . . ?
C69C C71C H71F 109.5 . . ?
H71D C71C H71F 109.5 . . ?
H71E C71C H71F 109.5 . . ?
C69C C72C H72D 109.5 . . ?
C69C C72C H72E 109.5 . . ?
H72D C72C H72E 109.5 . . ?
C69C C72C H72F 109.5 . . ?
H72D C72C H72F 109.5 . . ?
H72E C72C H72F 109.5 . . ?
O1B Yb1B O2B 95.58(11) . . ?
O1B Yb1B O3B 143.87(10) . . ?
O2B Yb1B O3B 79.78(10) . . ?
O1B Yb1B N3B 75.30(11) . . ?
O2B Yb1B N3B 66.92(11) . . ?
O3B Yb1B N3B 69.91(11) . . ?
O1B Yb1B N1B 66.16(11) . . ?
O2B Yb1B N1B 70.68(11) . . ?
O3B Yb1B N1B 140.82(11) . . ?
N3B Yb1B N1B 118.06(11) . . ?
O1B Yb1B N5B 130.88(11) . . ?
O2B Yb1B N5B 133.49(11) . . ?
O3B Yb1B N5B 64.27(11) . . ?
N3B Yb1B N5B 120.75(11) . . ?
N1B Yb1B N5B 121.18(11) . . ?
O1B Yb1B N2B 130.15(11) . . ?
O2B Yb1B N2B 72.55(10) . . ?
O3B Yb1B N2B 82.97(11) . . ?
N3B Yb1B N2B 134.19(11) . . ?
N1B Yb1B N2B 64.22(11) . . ?
N5B Yb1B N2B 74.57(11) . . ?
O1B Yb1B N4B 67.97(10) . . ?
O2B Yb1B N4B 131.89(10) . . ?
O3B Yb1B N4B 88.46(11) . . ?
N3B Yb1B N4B 65.22(11) . . ?
N1B Yb1B N4B 130.48(11) . . ?
N5B Yb1B N4B 77.81(10) . . ?
N2B Yb1B N4B 152.13(11) . . ?
O1B Yb1B N6B 77.17(11) . . ?
O2B Yb1B N6B 144.14(10) . . ?
O3B Yb1B N6B 126.03(10) . . ?
N3B Yb1B N6B 140.41(11) . . ?
N1B Yb1B N6B 74.37(11) . . ?
N5B Yb1B N6B 61.82(11) . . ?
N2B Yb1B N6B 85.40(11) . . ?
N4B Yb1B N6B 78.33(11) . . ?
O1B Yb1B C25B 93.27(11) . . ?
O2B Yb1B C25B 20.20(10) . . ?
O3B Yb1B C25B 70.19(11) . . ?
N3B Yb1B C25B 47.34(11) . . ?
N1B Yb1B C25B 87.80(11) . . ?
N5B Yb1B C25B 133.01(11) . . ?
N2B Yb1B C25B 89.39(11) . . ?
N4B Yb1B C25B 112.56(11) . . ?
N6B Yb1B C25B 161.95(11) . . ?
O1B Yb1B C1B 19.28(11) . . ?
O2B Yb1B C1B 86.04(11) . . ?
O3B Yb1B C1B 156.02(10) . . ?
N3B Yb1B C1B 86.79(11) . . ?
N1B Yb1B C1B 46.98(11) . . ?
N5B Yb1B C1B 136.90(11) . . ?
N2B Yb1B C1B 111.16(11) . . ?
N4B Yb1B C1B 86.74(11) . . ?
N6B Yb1B C1B 75.81(11) . . ?
C25B Yb1B C1B 90.08(11) . . ?
C1B O1B Yb1B 126.1(3) . . ?
C25B O2B Yb1B 122.9(3) . . ?
C49B O3B Yb1B 128.5(3) . . ?
C15B N1B C16B 119.7(4) . . ?
C15B N1B Yb1B 122.6(3) . . ?
C16B N1B Yb1B 116.9(3) . . ?
C13B N2B C14B 116.8(4) . . ?
C13B N2B Yb1B 125.7(3) . . ?
C14B N2B Yb1B 116.4(3) . . ?
C39B N3B C40B 120.1(4) . . ?
C39B N3B Yb1B 123.0(3) . . ?
C40B N3B Yb1B 116.8(3) . . ?
C37B N4B C38B 117.1(4) . . ?
C37B N4B Yb1B 126.9(3) . . ?
C38B N4B Yb1B 114.8(3) . . ?
C63B N5B C64B 119.4(4) . . ?
C63B N5B Yb1B 123.9(3) . . ?
C64B N5B Yb1B 116.7(3) . . ?
C61B N6B C62B 116.8(4) . . ?
C61B N6B Yb1B 124.5(3) . . ?
C62B N6B Yb1B 118.6(3) . . ?
O1B C1B C2B 125.4(4) . . ?
O1B C1B C16B 116.6(4) . . ?
C2B C1B C16B 118.1(4) . . ?
O1B C1B Yb1B 34.62(19) . . ?
C2B C1B Yb1B 159.9(3) . . ?
C16B C1B Yb1B 82.0(3) . . ?
C1B C2B C3B 117.8(4) . . ?
C1B C2B C17B 120.4(4) . . ?
C3B C2B C17B 121.8(4) . . ?
C4B C3B C2B 126.3(4) . . ?
C4B C3B H3BA 116.9 . . ?
C2B C3B H3BA 116.9 . . ?
C3B C4B C5B 117.6(4) . . ?
C3B C4B C21B 120.7(4) . . ?
C5B C4B C21B 121.8(4) . . ?
C6B C5B C4B 128.3(4) . . ?
C6B C5B C16B 114.1(4) . . ?
C4B C5B C16B 117.7(4) . . ?
C7B C6B C5B 122.6(4) . . ?
C7B C6B H6BA 118.7 . . ?
C5B C6B H6BA 118.7 . . ?
C6B C7B C15B 117.8(4) . . ?
C6B C7B C8B 124.0(4) . . ?
C15B C7B C8B 118.2(4) . . ?
C9B C8B C7B 122.0(4) . . ?
C9B C8B H8BA 119.0 . . ?
C7B C8B H8BA 119.0 . . ?
C8B C9B C10B 121.4(4) . . ?
C8B C9B H9BA 119.3 . . ?
C10B C9B H9BA 119.3 . . ?
C11B C10B C14B 117.3(4) . . ?
C11B C10B C9B 123.5(4) . . ?
C14B C10B C9B 119.2(4) . . ?
C12B C11B C10B 120.2(4) . . ?
C12B C11B H11B 119.9 . . ?
C10B C11B H11B 119.9 . . ?
C11B C12B C13B 118.2(5) . . ?
C11B C12B H12B 120.9 . . ?
C13B C12B H12B 120.9 . . ?
N2B C13B C12B 124.4(4) . . ?
N2B C13B H13B 117.8 . . ?
C12B C13B H13B 117.8 . . ?
N2B C14B C10B 123.0(4) . . ?
N2B C14B C15B 118.0(4) . . ?
C10B C14B C15B 118.9(4) . . ?
N1B C15B C7B 122.1(4) . . ?
N1B C15B C14B 117.7(4) . . ?
C7B C15B C14B 120.2(4) . . ?
N1B C16B C5B 123.7(4) . . ?
N1B C16B C1B 113.7(4) . . ?
C5B C16B C1B 122.6(4) . . ?
C18B C17B C2B 113.0(4) . . ?
C18B C17B C20B 106.8(4) . . ?
C2B C17B C20B 110.4(3) . . ?
C18B C17B C19B 108.7(4) . . ?
C2B C17B C19B 108.7(4) . . ?
C20B C17B C19B 109.1(4) . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17B C19B H19D 109.5 . . ?
C17B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17B C20B H20D 109.5 . . ?
C17B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C17B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C22B C21B C24B 110.8(4) . . ?
C22B C21B C23B 107.4(4) . . ?
C24B C21B C23B 105.2(4) . . ?
C22B C21B C4B 111.8(4) . . ?
C24B C21B C4B 110.1(4) . . ?
C23B C21B C4B 111.4(4) . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21B C23B H23D 109.5 . . ?
C21B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C21B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C21B C24B H24D 109.5 . . ?
C21B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C21B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
O2B C25B C26B 125.0(4) . . ?
O2B C25B C40B 118.0(4) . . ?
C26B C25B C40B 116.9(4) . . ?
O2B C25B Yb1B 36.91(19) . . ?
C26B C25B Yb1B 160.5(3) . . ?
C40B C25B Yb1B 81.9(3) . . ?
C25B C26B C27B 117.3(4) . . ?
C25B C26B C41B 120.4(4) . . ?
C27B C26B C41B 122.2(4) . . ?
C28B C27B C26B 127.7(4) . . ?
C28B C27B H27B 116.1 . . ?
C26B C27B H27B 116.1 . . ?
C27B C28B C29B 115.7(4) . . ?
C27B C28B C45B 122.1(4) . . ?
C29B C28B C45B 122.0(4) . . ?
C30B C29B C40B 114.8(4) . . ?
C30B C29B C28B 127.2(4) . . ?
C40B C29B C28B 118.0(4) . . ?
C31B C30B C29B 121.7(4) . . ?
C31B C30B H30B 119.1 . . ?
C29B C30B H30B 119.1 . . ?
C30B C31B C39B 118.4(4) . . ?
C30B C31B C32B 123.3(4) . . ?
C39B C31B C32B 118.2(4) . . ?
C33B C32B C31B 120.9(4) . . ?
C33B C32B H32B 119.6 . . ?
C31B C32B H32B 119.6 . . ?
C32B C33B C34B 121.7(4) . . ?
C32B C33B H33B 119.1 . . ?
C34B C33B H33B 119.1 . . ?
C35B C34B C38B 117.1(4) . . ?
C35B C34B C33B 123.4(4) . . ?
C38B C34B C33B 119.5(4) . . ?
C36B C35B C34B 119.2(4) . . ?
C36B C35B H35B 120.4 . . ?
C34B C35B H35B 120.4 . . ?
C35B C36B C37B 119.4(4) . . ?
C35B C36B H36B 120.3 . . ?
C37B C36B H36B 120.3 . . ?
N4B C37B C36B 123.8(4) . . ?
N4B C37B H37B 118.1 . . ?
C36B C37B H37B 118.1 . . ?
N4B C38B C34B 123.3(4) . . ?
N4B C38B C39B 118.9(4) . . ?
C34B C38B C39B 117.9(4) . . ?
N3B C39B C31B 121.5(4) . . ?
N3B C39B C38B 117.2(4) . . ?
C31B C39B C38B 121.3(4) . . ?
N3B C40B C29B 123.0(4) . . ?
N3B C40B C25B 113.3(4) . . ?
C29B C40B C25B 123.7(4) . . ?
C26B C41B C43B 112.9(4) . . ?
C26B C41B C44B 110.0(4) . . ?
C43B C41B C44B 107.9(4) . . ?
C26B C41B C42B 109.7(4) . . ?
C43B C41B C42B 107.1(4) . . ?
C44B C41B C42B 109.2(4) . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41B C43B H43D 109.5 . . ?
C41B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C41B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C41B C44B H44D 109.5 . . ?
C41B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C41B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C47B C45B C46B 105.8(4) . . ?
C47B C45B C28B 112.0(5) . . ?
C46B C45B C28B 112.3(4) . . ?
C47B C45B C48B 112.2(5) . . ?
C46B C45B C48B 105.8(5) . . ?
C28B C45B C48B 108.6(4) . . ?
C45B C46B H46D 109.5 . . ?
C45B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C45B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C45B C47B H47D 109.5 . . ?
C45B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C45B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C45B C48B H48D 109.5 . . ?
C45B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C45B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
O3B C49B C50B 125.4(4) . . ?
O3B C49B C64B 116.7(4) . . ?
C50B C49B C64B 117.9(4) . . ?
C49B C50B C51B 118.1(4) . . ?
C49B C50B C65B 119.8(4) . . ?
C51B C50B C65B 122.0(4) . . ?
C52B C51B C50B 127.0(4) . . ?
C52B C51B H51B 116.5 . . ?
C50B C51B H51B 116.5 . . ?
C51B C52B C53B 116.0(4) . . ?
C51B C52B C69B 120.8(4) . . ?
C53B C52B C69B 123.3(4) . . ?
C54B C53B C52B 126.6(4) . . ?
C54B C53B C64B 115.1(4) . . ?
C52B C53B C64B 118.3(4) . . ?
C55B C54B C53B 121.7(4) . . ?
C55B C54B H54B 119.2 . . ?
C53B C54B H54B 119.2 . . ?
C54B C55B C63B 118.0(4) . . ?
C54B C55B C56B 123.4(4) . . ?
C63B C55B C56B 118.6(4) . . ?
C57B C56B C55B 121.6(4) . . ?
C57B C56B H56B 119.2 . . ?
C55B C56B H56B 119.2 . . ?
C56B C57B C58B 121.5(4) . . ?
C56B C57B H57B 119.2 . . ?
C58B C57B H57B 119.2 . . ?
C59B C58B C62B 118.4(4) . . ?
C59B C58B C57B 122.4(4) . . ?
C62B C58B C57B 119.2(4) . . ?
C60B C59B C58B 118.9(5) . . ?
C60B C59B H59B 120.6 . . ?
C58B C59B H59B 120.6 . . ?
C59B C60B C61B 118.9(4) . . ?
C59B C60B H60B 120.5 . . ?
C61B C60B H60B 120.5 . . ?
N6B C61B C60B 123.8(4) . . ?
N6B C61B H61B 118.1 . . ?
C60B C61B H61B 118.1 . . ?
N6B C62B C58B 123.2(4) . . ?
N6B C62B C63B 117.4(4) . . ?
C58B C62B C63B 119.4(4) . . ?
N5B C63B C55B 122.1(4) . . ?
N5B C63B C62B 118.2(4) . . ?
C55B C63B C62B 119.7(4) . . ?
N5B C64B C53B 123.7(4) . . ?
N5B C64B C49B 113.6(4) . . ?
C53B C64B C49B 122.7(4) . . ?
C67B C65B C66B 108.7(4) . . ?
C67B C65B C68B 107.4(4) . . ?
C66B C65B C68B 110.8(4) . . ?
C67B C65B C50B 112.6(4) . . ?
C66B C65B C50B 108.8(4) . . ?
C68B C65B C50B 108.6(4) . . ?
C65B C66B H66D 109.5 . . ?
C65B C66B H66E 109.5 . . ?
H66D C66B H66E 109.5 . . ?
C65B C66B H66F 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?
C65B C67B H67D 109.5 . . ?
C65B C67B H67E 109.5 . . ?
H67D C67B H67E 109.5 . . ?
C65B C67B H67F 109.5 . . ?
H67D C67B H67F 109.5 . . ?
H67E C67B H67F 109.5 . . ?
C65B C68B H68D 109.5 . . ?
C65B C68B H68E 109.5 . . ?
H68D C68B H68E 109.5 . . ?
C65B C68B H68F 109.5 . . ?
H68D C68B H68F 109.5 . . ?
H68E C68B H68F 109.5 . . ?
C72B C69B C52B 111.7(4) . . ?
C72B C69B C70B 106.2(4) . . ?
C52B C69B C70B 111.0(4) . . ?
C72B C69B C71B 105.7(4) . . ?
C52B C69B C71B 110.6(4) . . ?
C70B C69B C71B 111.5(4) . . ?
C69B C70B H70G 109.5 . . ?
C69B C70B H70H 109.5 . . ?
H70G C70B H70H 109.5 . . ?
C69B C70B H70I 109.5 . . ?
H70G C70B H70I 109.5 . . ?
H70H C70B H70I 109.5 . . ?
C69B C71B H71G 109.5 . . ?
C69B C71B H71H 109.5 . . ?
H71G C71B H71H 109.5 . . ?
C69B C71B H71I 109.5 . . ?
H71G C71B H71I 109.5 . . ?
H71H C71B H71I 109.5 . . ?
C69B C72B H72G 109.5 . . ?
C69B C72B H72H 109.5 . . ?
H72G C72B H72H 109.5 . . ?
C69B C72B H72I 109.5 . . ?
H72G C72B H72I 109.5 . . ?
H72H C72B H72I 109.5 . . ?

_refine_diff_density_max         1.694
_refine_diff_density_min         -1.582
_refine_diff_density_rms         0.121




####################################################################### 
# 
# 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_sm(onn)3
_database_code_depnum_ccdc_archive 'CCDC 2207801'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;IOMC RAS
Russia
;
_audit_update_record             
;
2023-03-30 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H75 N6 O3 Sm, 2.46(C4 H10 O)'
_chemical_formula_sum            'C81.85 H99.62 N6 O5.46 Sm'
_chemical_formula_weight         1405.24

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'

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

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

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

_cell_length_a                   13.8345(8)
_cell_length_b                   19.0764(10)
_cell_length_c                   28.7125(16)
_cell_angle_alpha                88.894(2)
_cell_angle_beta                 79.094(2)
_cell_angle_gamma                78.431(2)
_cell_volume                     7288.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9850
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      30.47

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             2954
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.862
_shelx_estimated_absorpt_T_min   0.764
_shelx_estimated_absorpt_T_max   0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5817
_exptl_absorpt_correction_T_max  0.8497
_exptl_absorpt_process_details   'SADABS 2016/2'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            320212
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.274
_diffrn_reflns_theta_max         30.595
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             43817
_reflns_number_gt                33422
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2022.3.0'
_computing_publication_material  'Mercury 2022.3.0'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+39.1769P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         43817
_refine_ls_number_parameters     1515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1248
_refine_ls_wR_factor_gt          0.1143
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1A Sm 0.54666(2) 0.73891(2) 0.94308(2) 0.01580(4) Uani 1 1 d . . . . .
O1A O 0.71159(19) 0.74388(14) 0.90841(10) 0.0242(6) Uani 1 1 d . . . . .
O2A O 0.49658(19) 0.70687(12) 0.87518(9) 0.0186(5) Uani 1 1 d . . . . .
O3A O 0.37613(18) 0.79348(13) 0.95812(9) 0.0190(5) Uani 1 1 d . . . . .
N1A N 0.6613(2) 0.61937(15) 0.91234(11) 0.0198(6) Uani 1 1 d . . . . .
N2A N 0.4742(2) 0.62048(15) 0.96294(11) 0.0202(6) Uani 1 1 d . . . . .
N3A N 0.5125(2) 0.83944(14) 0.88545(10) 0.0163(5) Uani 1 1 d . . . . .
N4A N 0.5852(2) 0.86529(15) 0.96389(11) 0.0194(6) Uani 1 1 d . . . . .
N5A N 0.4532(2) 0.76278(14) 1.03337(10) 0.0153(5) Uani 1 1 d . . . . .
N6A N 0.6496(2) 0.69662(16) 1.01539(11) 0.0213(6) Uani 1 1 d . . . . .
C1A C 0.7795(3) 0.69115(19) 0.88679(13) 0.0206(7) Uani 1 1 d . . . . .
C2A C 0.8757(3) 0.6975(2) 0.86306(14) 0.0247(8) Uani 1 1 d . . . . .
C3A C 0.9407(3) 0.6352(2) 0.84113(15) 0.0301(9) Uani 1 1 d . . . . .
H3AA H 1.005688 0.640660 0.825517 0.036 Uiso 1 1 calc R U . . .
C4A C 0.9204(3) 0.5675(2) 0.83992(14) 0.0286(9) Uani 1 1 d . . . . .
C5A C 0.8219(3) 0.5594(2) 0.86382(13) 0.0236(8) Uani 1 1 d . . . . .
C6A C 0.7819(3) 0.4970(2) 0.86582(14) 0.0282(9) Uani 1 1 d . . . . .
H6AA H 0.822495 0.454609 0.850354 0.034 Uiso 1 1 calc R U . . .
C7A C 0.6852(3) 0.49501(19) 0.88961(13) 0.0247(8) Uani 1 1 d . . . . .
C8A C 0.6411(4) 0.43311(19) 0.89068(14) 0.0294(9) Uani 1 1 d . . . . .
H8AA H 0.679725 0.390073 0.875341 0.035 Uiso 1 1 calc R U . . .
C9A C 0.5458(4) 0.4347(2) 0.91302(14) 0.0304(9) Uani 1 1 d . . . . .
H9AA H 0.517901 0.393220 0.912123 0.037 Uiso 1 1 calc R U . . .
C10A C 0.4854(3) 0.49750(19) 0.93811(13) 0.0242(8) Uani 1 1 d . . . . .
C11A C 0.3869(3) 0.5005(2) 0.96274(14) 0.0273(8) Uani 1 1 d . . . . .
H11A H 0.356768 0.459953 0.962816 0.033 Uiso 1 1 calc R U . . .
C12A C 0.3342(3) 0.5619(2) 0.98669(14) 0.0265(8) Uani 1 1 d . . . . .
H12A H 0.267509 0.564564 1.003611 0.032 Uiso 1 1 calc R U . . .
C13A C 0.3814(3) 0.62121(19) 0.98561(13) 0.0227(7) Uani 1 1 d . . . . .
H13A H 0.344529 0.663880 1.002031 0.027 Uiso 1 1 calc R U . . .
C14A C 0.5259(3) 0.55965(18) 0.93912(13) 0.0209(7) Uani 1 1 d . . . . .
C15A C 0.6267(3) 0.55895(18) 0.91348(13) 0.0211(7) Uani 1 1 d . . . . .
C16A C 0.7544(3) 0.62101(19) 0.88778(13) 0.0199(7) Uani 1 1 d . . . . .
C17A C 0.9065(3) 0.7705(2) 0.86035(16) 0.0301(9) Uani 1 1 d . . . . .
C18A C 0.8991(3) 0.7998(3) 0.91078(17) 0.0416(12) Uani 1 1 d . . . . .
H18A H 0.943655 0.766250 0.927460 0.062 Uiso 1 1 calc R U . . .
H18B H 0.829666 0.805310 0.928075 0.062 Uiso 1 1 calc R U . . .
H18C H 0.919139 0.846313 0.908894 0.062 Uiso 1 1 calc R U . . .
C19A C 0.8364(3) 0.8230(2) 0.83380(19) 0.0401(11) Uani 1 1 d . . . . .
H19A H 0.844108 0.805494 0.801181 0.060 Uiso 1 1 calc R U . . .
H19B H 0.854007 0.870331 0.833341 0.060 Uiso 1 1 calc R U . . .
H19C H 0.766508 0.826601 0.850038 0.060 Uiso 1 1 calc R U . . .
C20A C 1.0147(3) 0.7668(3) 0.83354(18) 0.0407(11) Uani 1 1 d . . . . .
H20A H 1.061282 0.734172 0.849752 0.061 Uiso 1 1 calc R U . . .
H20B H 1.030653 0.814601 0.832732 0.061 Uiso 1 1 calc R U . . .
H20C H 1.021099 0.749119 0.801048 0.061 Uiso 1 1 calc R U . . .
C21A C 0.9983(3) 0.5052(3) 0.81325(18) 0.0415(12) Uani 1 1 d . . . . .
C22A C 0.9615(4) 0.4800(3) 0.77045(18) 0.0466(12) Uani 1 1 d . . . . .
H22A H 0.899001 0.462883 0.781442 0.070 Uiso 1 1 calc R U . . .
H22B H 1.012724 0.441022 0.753634 0.070 Uiso 1 1 calc R U . . .
H22C H 0.949390 0.519962 0.748951 0.070 Uiso 1 1 calc R U . . .
C23A C 1.0240(4) 0.4421(3) 0.8458(2) 0.0628(18) Uani 1 1 d . . . . .
H23A H 0.963239 0.423566 0.858298 0.094 Uiso 1 1 calc R U . . .
H23B H 1.050228 0.458380 0.872195 0.094 Uiso 1 1 calc R U . . .
H23C H 1.074808 0.404197 0.827710 0.094 Uiso 1 1 calc R U . . .
C24A C 1.0981(4) 0.5287(3) 0.7928(3) 0.069(2) Uani 1 1 d . . . . .
H24A H 1.146449 0.488041 0.776341 0.103 Uiso 1 1 calc R U . . .
H24B H 1.125170 0.545673 0.818703 0.103 Uiso 1 1 calc R U . . .
H24C H 1.085975 0.567486 0.770416 0.103 Uiso 1 1 calc R U . . .
C25A C 0.4505(3) 0.75337(17) 0.84860(12) 0.0162(6) Uani 1 1 d . . . . .
C26A C 0.3890(3) 0.73819(18) 0.81846(12) 0.0173(6) Uani 1 1 d . . . . .
C27A C 0.3436(3) 0.79541(18) 0.79241(12) 0.0185(7) Uani 1 1 d . . . . .
H27A H 0.299906 0.784236 0.773081 0.022 Uiso 1 1 calc R U . . .
C28A C 0.3560(3) 0.86564(19) 0.79204(12) 0.0191(7) Uani 1 1 d . . . . .
C29A C 0.4194(3) 0.88252(18) 0.82278(12) 0.0194(7) Uani 1 1 d . . . . .
C30A C 0.4441(3) 0.94995(19) 0.82788(13) 0.0228(7) Uani 1 1 d . . . . .
H30A H 0.423779 0.987467 0.807407 0.027 Uiso 1 1 calc R U . . .
C31A C 0.4972(3) 0.96252(19) 0.86207(14) 0.0229(7) Uani 1 1 d . . . . .
C32A C 0.5222(3) 1.0307(2) 0.86934(15) 0.0310(9) Uani 1 1 d . . . . .
H32A H 0.505470 1.068906 0.848692 0.037 Uiso 1 1 calc R U . . .
C33A C 0.5689(3) 1.0413(2) 0.90495(16) 0.0321(9) Uani 1 1 d . . . . .
H33A H 0.585770 1.086516 0.908405 0.039 Uiso 1 1 calc R U . . .
C34A C 0.5940(3) 0.98600(19) 0.93785(14) 0.0251(8) Uani 1 1 d . . . . .
C35A C 0.6380(3) 0.9966(2) 0.97659(15) 0.0312(9) Uani 1 1 d . . . . .
H35A H 0.656509 1.041008 0.981074 0.037 Uiso 1 1 calc R U . . .
C36A C 0.6541(3) 0.9427(2) 1.00780(16) 0.0328(9) Uani 1 1 d . . . . .
H36A H 0.684027 0.949020 1.034174 0.039 Uiso 1 1 calc R U . . .
C37A C 0.6259(3) 0.87795(19) 1.00050(14) 0.0247(8) Uani 1 1 d . . . . .
H37A H 0.636286 0.841142 1.022840 0.030 Uiso 1 1 calc R U . . .
C38A C 0.5706(3) 0.91862(18) 0.93249(13) 0.0199(7) Uani 1 1 d . . . . .
C39A C 0.5266(3) 0.90541(18) 0.89227(13) 0.0182(7) Uani 1 1 d . . . . .
C40A C 0.4613(3) 0.82724(18) 0.85163(12) 0.0168(6) Uani 1 1 d . . . . .
C41A C 0.3690(3) 0.66232(18) 0.81480(12) 0.0190(7) Uani 1 1 d . . . . .
C42A C 0.3011(3) 0.6553(2) 0.77942(14) 0.0254(8) Uani 1 1 d . . . . .
H42A H 0.332831 0.667684 0.747694 0.038 Uiso 1 1 calc R U . . .
H42B H 0.236014 0.687788 0.789054 0.038 Uiso 1 1 calc R U . . .
H42C H 0.291096 0.605917 0.778903 0.038 Uiso 1 1 calc R U . . .
C43A C 0.3182(3) 0.6398(2) 0.86349(14) 0.0255(8) Uani 1 1 d . . . . .
H43A H 0.359515 0.644360 0.887035 0.038 Uiso 1 1 calc R U . . .
H43B H 0.310908 0.589902 0.861581 0.038 Uiso 1 1 calc R U . . .
H43C H 0.251723 0.670640 0.872903 0.038 Uiso 1 1 calc R U . . .
C44A C 0.4693(3) 0.6096(2) 0.79815(16) 0.0294(9) Uani 1 1 d . . . . .
H44A H 0.514380 0.611741 0.820414 0.044 Uiso 1 1 calc R U . . .
H44B H 0.500535 0.622691 0.766492 0.044 Uiso 1 1 calc R U . . .
H44C H 0.456926 0.560957 0.796946 0.044 Uiso 1 1 calc R U . . .
C45A C 0.3008(3) 0.92277(19) 0.76269(13) 0.0229(7) Uani 1 1 d . . . . .
C46A C 0.3756(3) 0.9525(2) 0.72465(14) 0.0309(9) Uani 1 1 d . . . . .
H46A H 0.422004 0.972490 0.739934 0.046 Uiso 1 1 calc R U . . .
H46B H 0.338756 0.990150 0.707260 0.046 Uiso 1 1 calc R U . . .
H46C H 0.413740 0.913867 0.702532 0.046 Uiso 1 1 calc R U . . .
C47A C 0.2307(3) 0.9824(2) 0.79538(14) 0.0289(9) Uani 1 1 d . . . . .
H47A H 0.270045 1.003656 0.814201 0.043 Uiso 1 1 calc R U . . .
H47B H 0.179549 0.962158 0.816649 0.043 Uiso 1 1 calc R U . . .
H47C H 0.197976 1.019347 0.776097 0.043 Uiso 1 1 calc R U . . .
C48A C 0.2317(3) 0.8912(2) 0.73590(15) 0.0296(9) Uani 1 1 d . . . . .
H48A H 0.272606 0.854079 0.713281 0.044 Uiso 1 1 calc R U . . .
H48B H 0.195013 0.929256 0.718771 0.044 Uiso 1 1 calc R U . . .
H48C H 0.183801 0.870162 0.758682 0.044 Uiso 1 1 calc R U . . .
C49A C 0.3170(3) 0.81436(17) 0.99779(12) 0.0166(6) Uani 1 1 d . . . . .
C50A C 0.2181(3) 0.85306(17) 1.00256(13) 0.0187(7) Uani 1 1 d . . . . .
C51A C 0.1640(3) 0.87365(19) 1.04863(13) 0.0229(7) Uani 1 1 d . . . . .
H51A H 0.097809 0.901022 1.050766 0.027 Uiso 1 1 calc R U . . .
C52A C 0.1966(3) 0.8584(2) 1.09095(13) 0.0236(7) Uani 1 1 d . . . . .
C53A C 0.2965(3) 0.81718(18) 1.08750(13) 0.0195(7) Uani 1 1 d . . . . .
C54A C 0.3460(3) 0.79393(18) 1.12538(13) 0.0204(7) Uani 1 1 d . . . . .
H54A H 0.310385 0.803644 1.157013 0.025 Uiso 1 1 calc R U . . .
C55A C 0.4451(3) 0.75729(18) 1.11780(13) 0.0203(7) Uani 1 1 d . . . . .
C56A C 0.4982(3) 0.7347(2) 1.15651(14) 0.0257(8) Uani 1 1 d . . . . .
H56A H 0.463761 0.743687 1.188390 0.031 Uiso 1 1 calc R U . . .
C57A C 0.5953(3) 0.7013(2) 1.14774(15) 0.0287(8) Uani 1 1 d . . . . .
H57A H 0.628388 0.687093 1.173549 0.034 Uiso 1 1 calc R U . . .
C58A C 0.6499(3) 0.6867(2) 1.10009(14) 0.0251(8) Uani 1 1 d . . . . .
C59A C 0.7520(3) 0.6525(3) 1.08976(16) 0.0362(10) Uani 1 1 d . . . . .
H59A H 0.787270 0.637201 1.114694 0.043 Uiso 1 1 calc R U . . .
C60A C 0.7994(3) 0.6418(3) 1.04377(17) 0.0403(11) Uani 1 1 d . . . . .
H60A H 0.868266 0.618996 1.036248 0.048 Uiso 1 1 calc R U . . .
C61A C 0.7460(3) 0.6645(2) 1.00748(16) 0.0313(9) Uani 1 1 d . . . . .
H61A H 0.780441 0.656536 0.975539 0.038 Uiso 1 1 calc R U . . .
C62A C 0.6021(3) 0.70782(18) 1.06142(13) 0.0202(7) Uani 1 1 d . . . . .
C63A C 0.4975(3) 0.74396(17) 1.07078(12) 0.0171(6) Uani 1 1 d . . . . .
C64A C 0.3558(2) 0.79760(17) 1.04100(12) 0.0156(6) Uani 1 1 d . . . . .
C65A C 0.1738(3) 0.87445(19) 0.95799(13) 0.0232(7) Uani 1 1 d . . . . .
C66A C 0.1811(3) 0.8092(2) 0.92670(15) 0.0284(9) Uani 1 1 d . . . . .
H66A H 0.142223 0.776169 0.944264 0.043 Uiso 1 1 calc R U . . .
H66B H 0.251581 0.784942 0.917610 0.043 Uiso 1 1 calc R U . . .
H66C H 0.154100 0.824443 0.898127 0.043 Uiso 1 1 calc R U . . .
C67A C 0.2340(4) 0.9266(2) 0.92945(17) 0.0416(12) Uani 1 1 d . . . . .
H67A H 0.221870 0.971665 0.947462 0.062 Uiso 1 1 calc R U . . .
H67B H 0.212221 0.936066 0.898967 0.062 Uiso 1 1 calc R U . . .
H67C H 0.305811 0.905194 0.923839 0.062 Uiso 1 1 calc R U . . .
C68A C 0.0636(4) 0.9120(3) 0.96944(17) 0.0461(14) Uani 1 1 d . . . . .
H68A H 0.057328 0.956789 0.986956 0.069 Uiso 1 1 calc R U . . .
H68B H 0.024387 0.880858 0.988848 0.069 Uiso 1 1 calc R U . . .
H68C H 0.038371 0.922497 0.939876 0.069 Uiso 1 1 calc R U . . .
C69A C 0.1290(3) 0.8856(3) 1.13850(15) 0.0360(10) Uani 1 1 d . . . . .
C70A C 0.1779(4) 0.9354(3) 1.16410(16) 0.0451(13) Uani 1 1 d . . . . .
H70A H 0.242622 0.909102 1.170263 0.068 Uiso 1 1 calc R U . . .
H70B H 0.133629 0.952481 1.194238 0.068 Uiso 1 1 calc R U . . .
H70C H 0.188688 0.976417 1.144090 0.068 Uiso 1 1 calc R U . . .
C71A C 0.0270(4) 0.9306(3) 1.13132(17) 0.0556(16) Uani 1 1 d . . . . .
H71A H 0.038120 0.973133 1.113080 0.083 Uiso 1 1 calc R U . . .
H71B H -0.015489 0.945300 1.162293 0.083 Uiso 1 1 calc R U . . .
H71C H -0.006475 0.901817 1.114034 0.083 Uiso 1 1 calc R U . . .
C72A C 0.1039(4) 0.8231(3) 1.16977(17) 0.0496(13) Uani 1 1 d . . . . .
H72A H 0.166240 0.792133 1.175229 0.074 Uiso 1 1 calc R U . . .
H72B H 0.066774 0.795357 1.153796 0.074 Uiso 1 1 calc R U . . .
H72C H 0.062572 0.841773 1.200237 0.074 Uiso 1 1 calc R U . . .
Sm1B Sm 0.50407(2) 0.74450(2) 0.45603(2) 0.01700(4) Uani 1 1 d . . . . .
O1B O 0.66994(19) 0.69906(13) 0.42145(10) 0.0238(5) Uani 1 1 d . . . . .
O2B O 0.4575(2) 0.79053(13) 0.38652(9) 0.0214(5) Uani 1 1 d . . . . .
O3B O 0.33718(19) 0.73082(14) 0.46967(9) 0.0211(5) Uani 1 1 d . . . . .
N1B N 0.6111(2) 0.83779(15) 0.42622(10) 0.0184(6) Uani 1 1 d . . . . .
N2B N 0.4194(2) 0.88232(16) 0.47401(11) 0.0216(6) Uani 1 1 d . . . . .
N3B N 0.4853(2) 0.65264(15) 0.39813(10) 0.0183(6) Uani 1 1 d . . . . .
N4B N 0.5632(2) 0.60601(15) 0.47652(11) 0.0194(6) Uani 1 1 d . . . . .
N5B N 0.4082(2) 0.74526(14) 0.54570(10) 0.0161(5) Uani 1 1 d . . . . .
N6B N 0.6050(2) 0.75478(15) 0.52857(11) 0.0186(6) Uani 1 1 d . . . . .
C1B C 0.7353(3) 0.73596(19) 0.40104(13) 0.0203(7) Uani 1 1 d . . . . .
C2B C 0.8336(3) 0.70588(19) 0.37908(13) 0.0212(7) Uani 1 1 d . . . . .
C3B C 0.8957(3) 0.7527(2) 0.35811(13) 0.0232(7) Uani 1 1 d . . . . .
H3BA H 0.962266 0.731174 0.343455 0.028 Uiso 1 1 calc R U . . .
C4B C 0.8701(3) 0.8262(2) 0.35657(13) 0.0219(7) Uani 1 1 d . . . . .
C5B C 0.7700(3) 0.8587(2) 0.37968(13) 0.0215(7) Uani 1 1 d . . . . .
C6B C 0.7264(3) 0.9325(2) 0.38268(13) 0.0244(8) Uani 1 1 d . . . . .
H6BA H 0.765420 0.965682 0.368419 0.029 Uiso 1 1 calc R U . . .
C7B C 0.6285(3) 0.95791(19) 0.40581(13) 0.0236(7) Uani 1 1 d . . . . .
C8B C 0.5812(3) 1.0328(2) 0.40884(14) 0.0294(9) Uani 1 1 d . . . . .
H8BA H 0.618092 1.066960 0.394315 0.035 Uiso 1 1 calc R U . . .
C9B C 0.4862(3) 1.0550(2) 0.43178(16) 0.0321(9) Uani 1 1 d . . . . .
H9BA H 0.457196 1.104656 0.433009 0.039 Uiso 1 1 calc R U . . .
C10B C 0.4274(3) 1.00569(19) 0.45446(14) 0.0258(8) Uani 1 1 d . . . . .
C11B C 0.3284(3) 1.0265(2) 0.47852(16) 0.0320(9) Uani 1 1 d . . . . .
H11B H 0.296897 1.075690 0.480492 0.038 Uiso 1 1 calc R U . . .
C12B C 0.2760(3) 0.9765(2) 0.49935(16) 0.0334(9) Uani 1 1 d . . . . .
H12B H 0.208409 0.990277 0.515677 0.040 Uiso 1 1 calc R U . . .
C13B C 0.3250(3) 0.9045(2) 0.49582(14) 0.0259(8) Uani 1 1 d . . . . .
H13B H 0.288682 0.869736 0.509840 0.031 Uiso 1 1 calc R U . . .
C14B C 0.4701(3) 0.93161(18) 0.45323(13) 0.0212(7) Uani 1 1 d . . . . .
C15B C 0.5726(3) 0.90791(19) 0.42806(13) 0.0208(7) Uani 1 1 d . . . . .
C16B C 0.7052(3) 0.81319(18) 0.40212(12) 0.0191(7) Uani 1 1 d . . . . .
C17B C 0.8698(3) 0.6241(2) 0.37871(15) 0.0271(8) Uani 1 1 d . . . . .
C18B C 0.9805(3) 0.6016(2) 0.35523(17) 0.0346(10) Uani 1 1 d . . . . .
H18D H 1.021769 0.623284 0.372686 0.052 Uiso 1 1 calc R U . . .
H18E H 0.989810 0.617722 0.322362 0.052 Uiso 1 1 calc R U . . .
H18F H 1.000668 0.549358 0.355587 0.052 Uiso 1 1 calc R U . . .
C19B C 0.8078(3) 0.5881(2) 0.35073(17) 0.0364(10) Uani 1 1 d . . . . .
H19D H 0.828485 0.535984 0.352090 0.055 Uiso 1 1 calc R U . . .
H19E H 0.819212 0.602912 0.317595 0.055 Uiso 1 1 calc R U . . .
H19F H 0.736288 0.602481 0.364691 0.055 Uiso 1 1 calc R U . . .
C20B C 0.8584(3) 0.5968(2) 0.42969(16) 0.0345(10) Uani 1 1 d . . . . .
H20D H 0.901549 0.617276 0.446755 0.052 Uiso 1 1 calc R U . . .
H20E H 0.878134 0.544491 0.429054 0.052 Uiso 1 1 calc R U . . .
H20F H 0.788220 0.611210 0.445822 0.052 Uiso 1 1 calc R U . . .
C21B C 0.9458(3) 0.8699(2) 0.33156(14) 0.0265(8) Uani 1 1 d . . . . .
C22B C 0.9688(3) 0.9214(2) 0.36666(17) 0.0356(10) Uani 1 1 d . . . . .
H22D H 1.019642 0.947031 0.350176 0.053 Uiso 1 1 calc R U . . .
H22E H 0.994132 0.894138 0.392629 0.053 Uiso 1 1 calc R U . . .
H22F H 0.907241 0.955916 0.379531 0.053 Uiso 1 1 calc R U . . .
C23B C 1.0467(3) 0.8218(2) 0.30914(16) 0.0338(10) Uani 1 1 d . . . . .
H23D H 1.092045 0.851517 0.292578 0.051 Uiso 1 1 calc R U . . .
H23E H 1.035189 0.787969 0.286513 0.051 Uiso 1 1 calc R U . . .
H23F H 1.077152 0.795245 0.334078 0.051 Uiso 1 1 calc R U . . .
C24B C 0.9066(3) 0.9117(2) 0.29008(15) 0.0327(9) Uani 1 1 d . . . . .
H24D H 0.954919 0.940406 0.275189 0.049 Uiso 1 1 calc R U . . .
H24E H 0.841769 0.943224 0.302120 0.049 Uiso 1 1 calc R U . . .
H24F H 0.898155 0.877873 0.266594 0.049 Uiso 1 1 calc R U . . .
C25B C 0.4256(3) 0.75462(18) 0.35674(12) 0.0172(6) Uani 1 1 d . . . . .
C26B C 0.3809(3) 0.78421(18) 0.31916(13) 0.0202(7) Uani 1 1 d . . . . .
C27B C 0.3452(3) 0.73798(19) 0.29132(12) 0.0204(7) Uani 1 1 d . . . . .
H27B H 0.311090 0.759680 0.267320 0.024 Uiso 1 1 calc R U . . .
C28B C 0.3548(3) 0.66467(18) 0.29540(12) 0.0203(7) Uani 1 1 d . . . . .
C29B C 0.4086(3) 0.63223(19) 0.33096(13) 0.0218(7) Uani 1 1 d . . . . .
C30B C 0.4388(3) 0.5584(2) 0.33774(14) 0.0287(9) Uani 1 1 d . . . . .
H30B H 0.421190 0.525542 0.317966 0.034 Uiso 1 1 calc R U . . .
C31B C 0.4933(3) 0.53216(19) 0.37233(13) 0.0259(8) Uani 1 1 d . . . . .
C32B C 0.5356(4) 0.4577(2) 0.37638(15) 0.0340(10) Uani 1 1 d . . . . .
H32B H 0.525318 0.423763 0.354964 0.041 Uiso 1 1 calc R U . . .
C33B C 0.5898(4) 0.4353(2) 0.41016(15) 0.0325(9) Uani 1 1 d . . . . .
H33B H 0.620691 0.386170 0.410808 0.039 Uiso 1 1 calc R U . . .
C34B C 0.6018(3) 0.48401(19) 0.44528(13) 0.0235(7) Uani 1 1 d . . . . .
C35B C 0.6524(3) 0.46143(19) 0.48278(14) 0.0264(8) Uani 1 1 d . . . . .
H35B H 0.683056 0.412562 0.485048 0.032 Uiso 1 1 calc R U . . .
C36B C 0.6570(3) 0.5105(2) 0.51587(15) 0.0269(8) Uani 1 1 d . . . . .
H36B H 0.691101 0.496358 0.541351 0.032 Uiso 1 1 calc R U . . .
C37B C 0.6107(3) 0.58194(19) 0.51162(14) 0.0237(7) Uani 1 1 d . . . . .
H37B H 0.613250 0.615336 0.535253 0.028 Uiso 1 1 calc R U . . .
C38B C 0.5603(3) 0.55740(19) 0.44313(13) 0.0215(7) Uani 1 1 d . . . . .
C39B C 0.5112(3) 0.58233(18) 0.40405(13) 0.0205(7) Uani 1 1 d . . . . .
C40B C 0.4391(3) 0.67784(18) 0.36197(12) 0.0180(6) Uani 1 1 d . . . . .
C41B C 0.3692(3) 0.86479(19) 0.30991(13) 0.0219(7) Uani 1 1 d . . . . .
C42B C 0.4731(3) 0.8854(2) 0.30196(16) 0.0304(9) Uani 1 1 d . . . . .
H42D H 0.514962 0.861611 0.272980 0.046 Uiso 1 1 calc R U . . .
H42E H 0.505407 0.870296 0.329087 0.046 Uiso 1 1 calc R U . . .
H42F H 0.465096 0.937377 0.298763 0.046 Uiso 1 1 calc R U . . .
C43B C 0.3244(3) 0.8867(2) 0.26548(14) 0.0279(8) Uani 1 1 d . . . . .
H43D H 0.367427 0.860023 0.237784 0.042 Uiso 1 1 calc R U . . .
H43E H 0.320267 0.938124 0.260613 0.042 Uiso 1 1 calc R U . . .
H43F H 0.256991 0.875914 0.269700 0.042 Uiso 1 1 calc R U . . .
C44B C 0.3000(3) 0.9073(2) 0.35275(14) 0.0289(8) Uani 1 1 d . . . . .
H44D H 0.328547 0.895169 0.381317 0.043 Uiso 1 1 calc R U . . .
H44E H 0.233397 0.895146 0.357132 0.043 Uiso 1 1 calc R U . . .
H44F H 0.294113 0.958683 0.347079 0.043 Uiso 1 1 calc R U . . .
C45B C 0.3077(3) 0.6212(2) 0.26441(14) 0.0265(8) Uani 1 1 d . . . . .
C46B C 0.2448(3) 0.6695(2) 0.23334(15) 0.0320(9) Uani 1 1 d . . . . .
H46D H 0.288487 0.694055 0.210694 0.048 Uiso 1 1 calc R U . . .
H46E H 0.193617 0.705043 0.253406 0.048 Uiso 1 1 calc R U . . .
H46F H 0.211916 0.640394 0.216009 0.048 Uiso 1 1 calc R U . . .
C47B C 0.3868(4) 0.5695(2) 0.23046(15) 0.0358(10) Uani 1 1 d . . . . .
H47D H 0.429881 0.596359 0.209315 0.054 Uiso 1 1 calc R U . . .
H47E H 0.353613 0.542891 0.211574 0.054 Uiso 1 1 calc R U . . .
H47F H 0.427871 0.535840 0.248670 0.054 Uiso 1 1 calc R U . . .
C48B C 0.2350(4) 0.5807(3) 0.29662(18) 0.0433(12) Uani 1 1 d . . . . .
H48D H 0.205070 0.552977 0.276872 0.065 Uiso 1 1 calc R U . . .
H48E H 0.181742 0.615150 0.316436 0.065 Uiso 1 1 calc R U . . .
H48F H 0.272180 0.548227 0.316952 0.065 Uiso 1 1 calc R U . . .
C49B C 0.2734(3) 0.73489(18) 0.50928(12) 0.0174(6) Uani 1 1 d . . . . .
C50B C 0.1716(3) 0.73364(19) 0.51338(13) 0.0202(7) Uani 1 1 d . . . . .
C51B C 0.1120(3) 0.7343(2) 0.55913(13) 0.0221(7) Uani 1 1 d . . . . .
H51B H 0.043491 0.731888 0.560795 0.027 Uiso 1 1 calc R U . . .
C52B C 0.1436(3) 0.7382(2) 0.60184(13) 0.0238(7) Uani 1 1 d . . . . .
C53B C 0.2472(3) 0.74211(18) 0.59890(12) 0.0191(7) Uani 1 1 d . . . . .
C54B C 0.2968(3) 0.7449(2) 0.63726(13) 0.0217(7) Uani 1 1 d . . . . .
H54B H 0.259953 0.744781 0.668726 0.026 Uiso 1 1 calc R U . . .
C55B C 0.3983(3) 0.74773(18) 0.63027(12) 0.0171(6) Uani 1 1 d . . . . .
C56B C 0.4511(3) 0.7483(2) 0.66907(13) 0.0227(7) Uani 1 1 d . . . . .
H56B H 0.415744 0.747897 0.700804 0.027 Uiso 1 1 calc R U . . .
C57B C 0.5503(3) 0.7495(2) 0.66071(13) 0.0240(8) Uani 1 1 d . . . . .
H57B H 0.583881 0.748601 0.686738 0.029 Uiso 1 1 calc R U . . .
C58B C 0.6060(3) 0.75201(18) 0.61321(13) 0.0199(7) Uani 1 1 d . . . . .
C59B C 0.7088(3) 0.7540(2) 0.60374(14) 0.0270(8) Uani 1 1 d . . . . .
H59B H 0.744504 0.753928 0.628937 0.032 Uiso 1 1 calc R U . . .
C60B C 0.7566(3) 0.7562(2) 0.55750(15) 0.0285(8) Uani 1 1 d . . . . .
H60B H 0.826079 0.757630 0.550277 0.034 Uiso 1 1 calc R U . . .
C61B C 0.7025(3) 0.75624(19) 0.52107(14) 0.0223(7) Uani 1 1 d . . . . .
H61B H 0.737072 0.757368 0.489251 0.027 Uiso 1 1 calc R U . . .
C62B C 0.5573(3) 0.75213(17) 0.57436(12) 0.0175(6) Uani 1 1 d . . . . .
C63B C 0.4516(3) 0.74891(18) 0.58289(12) 0.0176(7) Uani 1 1 d . . . . .
C64B C 0.3098(3) 0.74117(17) 0.55298(12) 0.0160(6) Uani 1 1 d . . . . .
C65B C 0.1292(3) 0.7293(2) 0.46806(14) 0.0283(8) Uani 1 1 d . . . . .
C66B C 0.1785(3) 0.6580(3) 0.44197(17) 0.0400(11) Uani 1 1 d . . . . .
H66D H 0.160648 0.618396 0.461796 0.060 Uiso 1 1 calc R U . . .
H66E H 0.251703 0.653369 0.435454 0.060 Uiso 1 1 calc R U . . .
H66F H 0.154807 0.656584 0.412003 0.060 Uiso 1 1 calc R U . . .
C67B C 0.0149(3) 0.7341(3) 0.47867(16) 0.0369(10) Uani 1 1 d . . . . .
H67D H -0.000883 0.693511 0.498002 0.055 Uiso 1 1 calc R U . . .
H67E H -0.009291 0.732901 0.448788 0.055 Uiso 1 1 calc R U . . .
H67F H -0.018125 0.778927 0.495966 0.055 Uiso 1 1 calc R U . . .
C68B C 0.1506(3) 0.7918(3) 0.43593(17) 0.0420(12) Uani 1 1 d . . . . .
H68D H 0.118491 0.837199 0.452709 0.063 Uiso 1 1 calc R U . . .
H68E H 0.123734 0.788986 0.406952 0.063 Uiso 1 1 calc R U . . .
H68F H 0.223336 0.789116 0.427605 0.063 Uiso 1 1 calc R U . . .
C69B C 0.0700(3) 0.7373(3) 0.64938(15) 0.0333(9) Uani 1 1 d . . . . .
C70B C 0.0570(3) 0.8065(3) 0.67840(16) 0.0431(12) Uani 1 1 d . . . . .
H70G H 0.032536 0.847665 0.659888 0.065 Uiso 1 1 calc R U . . .
H70H H 0.121804 0.810734 0.685937 0.065 Uiso 1 1 calc R U . . .
H70I H 0.008395 0.805105 0.707882 0.065 Uiso 1 1 calc R U . . .
C71B C 0.1039(4) 0.6708(3) 0.67808(17) 0.0463(13) Uani 1 1 d . . . . .
H71G H 0.108707 0.627472 0.659316 0.069 Uiso 1 1 calc R U . . .
H71H H 0.054910 0.670700 0.707567 0.069 Uiso 1 1 calc R U . . .
H71I H 0.169803 0.672031 0.685605 0.069 Uiso 1 1 calc R U . . .
C72B C -0.0367(3) 0.7329(3) 0.64159(17) 0.0447(13) Uani 1 1 d . . . . .
H72G H -0.033561 0.688382 0.624434 0.067 Uiso 1 1 calc R U . . .
H72H H -0.061994 0.773853 0.623031 0.067 Uiso 1 1 calc R U . . .
H72I H -0.081916 0.733867 0.672389 0.067 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1A O2A 2.320(2) . ?
Sm1A O1A 2.330(3) . ?
Sm1A O3A 2.341(2) . ?
Sm1A N3A 2.539(3) . ?
Sm1A N1A 2.567(3) . ?
Sm1A N2A 2.660(3) . ?
Sm1A N4A 2.673(3) . ?
Sm1A N5A 2.673(3) . ?
Sm1A N6A 2.754(3) . ?
O1A C1A 1.305(4) . ?
O2A C25A 1.306(4) . ?
O3A C49A 1.289(4) . ?
N1A C15A 1.331(5) . ?
N1A C16A 1.353(5) . ?
N2A C13A 1.323(5) . ?
N2A C14A 1.356(4) . ?
N3A C39A 1.335(4) . ?
N3A C40A 1.354(4) . ?
N4A C37A 1.329(4) . ?
N4A C38A 1.356(5) . ?
N5A C63A 1.344(4) . ?
N5A C64A 1.356(4) . ?
N6A C61A 1.329(5) . ?
N6A C62A 1.360(5) . ?
C1A C2A 1.403(5) . ?
C1A C16A 1.447(5) . ?
C2A C3A 1.416(5) . ?
C2A C17A 1.532(6) . ?
C3A C4A 1.379(6) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.441(6) . ?
C4A C21A 1.539(6) . ?
C5A C6A 1.407(6) . ?
C5A C16A 1.440(5) . ?
C6A C7A 1.390(6) . ?
C6A H6AA 0.9500 . ?
C7A C15A 1.428(5) . ?
C7A C8A 1.432(5) . ?
C8A C9A 1.347(6) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.434(5) . ?
C9A H9AA 0.9500 . ?
C10A C11A 1.402(6) . ?
C10A C14A 1.412(5) . ?
C11A C12A 1.370(6) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.412(5) . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.446(5) . ?
C17A C20A 1.537(6) . ?
C17A C18A 1.540(6) . ?
C17A C19A 1.545(6) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A C23A 1.536(8) . ?
C21A C22A 1.536(6) . ?
C21A C24A 1.544(8) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A C26A 1.395(5) . ?
C25A C40A 1.452(5) . ?
C26A C27A 1.420(5) . ?
C26A C41A 1.536(5) . ?
C27A C28A 1.384(5) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.439(5) . ?
C28A C45A 1.534(5) . ?
C29A C30A 1.413(5) . ?
C29A C40A 1.427(5) . ?
C30A C31A 1.384(5) . ?
C30A H30A 0.9500 . ?
C31A C39A 1.422(5) . ?
C31A C32A 1.441(5) . ?
C32A C33A 1.347(6) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.436(5) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.401(5) . ?
C34A C38A 1.405(5) . ?
C35A C36A 1.363(6) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.398(5) . ?
C36A H36A 0.9500 . ?
C37A H37A 0.9500 . ?
C38A C39A 1.452(5) . ?
C41A C42A 1.532(5) . ?
C41A C43A 1.536(5) . ?
C41A C44A 1.540(5) . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C45A C46A 1.539(6) . ?
C45A C47A 1.539(5) . ?
C45A C48A 1.548(5) . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C49A C50A 1.401(5) . ?
C49A C64A 1.448(5) . ?
C50A C51A 1.411(5) . ?
C50A C65A 1.535(5) . ?
C51A C52A 1.381(5) . ?
C51A H51A 0.9500 . ?
C52A C53A 1.433(5) . ?
C52A C69A 1.536(5) . ?
C53A C54A 1.410(5) . ?
C53A C64A 1.441(5) . ?
C54A C55A 1.387(5) . ?
C54A H54A 0.9500 . ?
C55A C63A 1.408(5) . ?
C55A C56A 1.458(5) . ?
C56A C57A 1.345(6) . ?
C56A H56A 0.9500 . ?
C57A C58A 1.435(6) . ?
C57A H57A 0.9500 . ?
C58A C62A 1.409(5) . ?
C58A C59A 1.411(6) . ?
C59A C60A 1.358(7) . ?
C59A H59A 0.9500 . ?
C60A C61A 1.402(6) . ?
C60A H60A 0.9500 . ?
C61A H61A 0.9500 . ?
C62A C63A 1.450(5) . ?
C65A C68A 1.526(6) . ?
C65A C66A 1.526(5) . ?
C65A C67A 1.548(6) . ?
C66A H66A 0.9800 . ?
C66A H66B 0.9800 . ?
C66A H66C 0.9800 . ?
C67A H67A 0.9800 . ?
C67A H67B 0.9800 . ?
C67A H67C 0.9800 . ?
C68A H68A 0.9800 . ?
C68A H68B 0.9800 . ?
C68A H68C 0.9800 . ?
C69A C72A 1.535(7) . ?
C69A C70A 1.541(7) . ?
C69A C71A 1.546(6) . ?
C70A H70A 0.9800 . ?
C70A H70B 0.9800 . ?
C70A H70C 0.9800 . ?
C71A H71A 0.9800 . ?
C71A H71B 0.9800 . ?
C71A H71C 0.9800 . ?
C72A H72A 0.9800 . ?
C72A H72B 0.9800 . ?
C72A H72C 0.9800 . ?
Sm1B O2B 2.315(2) . ?
Sm1B O1B 2.319(3) . ?
Sm1B O3B 2.334(2) . ?
Sm1B N3B 2.522(3) . ?
Sm1B N1B 2.571(3) . ?
Sm1B N5B 2.662(3) . ?
Sm1B N2B 2.672(3) . ?
Sm1B N4B 2.693(3) . ?
Sm1B N6B 2.748(3) . ?
O1B C1B 1.302(4) . ?
O2B C25B 1.297(4) . ?
O3B C49B 1.294(4) . ?
N1B C15B 1.335(4) . ?
N1B C16B 1.349(5) . ?
N2B C13B 1.324(5) . ?
N2B C14B 1.348(5) . ?
N3B C39B 1.333(4) . ?
N3B C40B 1.351(4) . ?
N4B C37B 1.330(5) . ?
N4B C38B 1.358(5) . ?
N5B C63B 1.329(4) . ?
N5B C64B 1.356(4) . ?
N6B C61B 1.331(5) . ?
N6B C62B 1.360(5) . ?
C1B C2B 1.397(5) . ?
C1B C16B 1.448(5) . ?
C2B C3B 1.409(5) . ?
C2B C17B 1.539(5) . ?
C3B C4B 1.377(5) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.439(5) . ?
C4B C21B 1.533(5) . ?
C5B C6B 1.413(5) . ?
C5B C16B 1.430(5) . ?
C6B C7B 1.386(6) . ?
C6B H6BA 0.9500 . ?
C7B C15B 1.415(5) . ?
C7B C8B 1.443(5) . ?
C8B C9B 1.342(6) . ?
C8B H8BA 0.9500 . ?
C9B C10B 1.433(6) . ?
C9B H9BA 0.9500 . ?
C10B C11B 1.395(6) . ?
C10B C14B 1.416(5) . ?
C11B C12B 1.373(6) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.400(5) . ?
C12B H12B 0.9500 . ?
C13B H13B 0.9500 . ?
C14B C15B 1.451(5) . ?
C17B C18B 1.529(6) . ?
C17B C20B 1.535(6) . ?
C17B C19B 1.540(6) . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B C22B 1.539(6) . ?
C21B C23B 1.541(6) . ?
C21B C24B 1.544(5) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B C26B 1.398(5) . ?
C25B C40B 1.447(5) . ?
C26B C27B 1.418(5) . ?
C26B C41B 1.536(5) . ?
C27B C28B 1.383(5) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.435(5) . ?
C28B C45B 1.538(5) . ?
C29B C30B 1.407(5) . ?
C29B C40B 1.431(5) . ?
C30B C31B 1.385(5) . ?
C30B H30B 0.9500 . ?
C31B C39B 1.421(5) . ?
C31B C32B 1.436(5) . ?
C32B C33B 1.347(6) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.439(5) . ?
C33B H33B 0.9500 . ?
C34B C38B 1.408(5) . ?
C34B C35B 1.408(5) . ?
C35B C36B 1.365(5) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.399(5) . ?
C36B H36B 0.9500 . ?
C37B H37B 0.9500 . ?
C38B C39B 1.444(5) . ?
C41B C43B 1.537(5) . ?
C41B C44B 1.539(5) . ?
C41B C42B 1.540(5) . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45B C47B 1.525(6) . ?
C45B C46B 1.530(5) . ?
C45B C48B 1.549(6) . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49B C50B 1.395(5) . ?
C49B C64B 1.454(5) . ?
C50B C51B 1.412(5) . ?
C50B C65B 1.535(5) . ?
C51B C52B 1.385(5) . ?
C51B H51B 0.9500 . ?
C52B C53B 1.438(5) . ?
C52B C69B 1.543(6) . ?
C53B C54B 1.410(5) . ?
C53B C64B 1.432(5) . ?
C54B C55B 1.393(5) . ?
C54B H54B 0.9500 . ?
C55B C63B 1.421(5) . ?
C55B C56B 1.444(5) . ?
C56B C57B 1.352(5) . ?
C56B H56B 0.9500 . ?
C57B C58B 1.439(5) . ?
C57B H57B 0.9500 . ?
C58B C59B 1.404(5) . ?
C58B C62B 1.408(5) . ?
C59B C60B 1.371(6) . ?
C59B H59B 0.9500 . ?
C60B C61B 1.397(5) . ?
C60B H60B 0.9500 . ?
C61B H61B 0.9500 . ?
C62B C63B 1.450(5) . ?
C65B C66B 1.534(6) . ?
C65B C68B 1.535(6) . ?
C65B C67B 1.538(5) . ?
C66B H66D 0.9800 . ?
C66B H66E 0.9800 . ?
C66B H66F 0.9800 . ?
C67B H67D 0.9800 . ?
C67B H67E 0.9800 . ?
C67B H67F 0.9800 . ?
C68B H68D 0.9800 . ?
C68B H68E 0.9800 . ?
C68B H68F 0.9800 . ?
C69B C70B 1.536(6) . ?
C69B C71B 1.540(7) . ?
C69B C72B 1.553(6) . ?
C70B H70G 0.9800 . ?
C70B H70H 0.9800 . ?
C70B H70I 0.9800 . ?
C71B H71G 0.9800 . ?
C71B H71H 0.9800 . ?
C71B H71I 0.9800 . ?
C72B H72G 0.9800 . ?
C72B H72H 0.9800 . ?
C72B H72I 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
O2A Sm1A O1A 97.38(9) . . ?
O2A Sm1A O3A 78.64(8) . . ?
O1A Sm1A O3A 148.89(9) . . ?
O2A Sm1A N3A 64.76(8) . . ?
O1A Sm1A N3A 80.74(9) . . ?
O3A Sm1A N3A 69.58(9) . . ?
O2A Sm1A N1A 72.76(9) . . ?
O1A Sm1A N1A 63.93(9) . . ?
O3A Sm1A N1A 139.91(9) . . ?
N3A Sm1A N1A 119.54(9) . . ?
O2A Sm1A N2A 73.29(9) . . ?
O1A Sm1A N2A 125.99(9) . . ?
O3A Sm1A N2A 82.85(9) . . ?
N3A Sm1A N2A 133.11(9) . . ?
N1A Sm1A N2A 62.52(10) . . ?
O2A Sm1A N4A 127.58(9) . . ?
O1A Sm1A N4A 70.53(9) . . ?
O3A Sm1A N4A 87.35(9) . . ?
N3A Sm1A N4A 62.99(9) . . ?
N1A Sm1A N4A 132.47(10) . . ?
N2A Sm1A N4A 154.57(9) . . ?
O2A Sm1A N5A 133.30(9) . . ?
O1A Sm1A N5A 129.32(9) . . ?
O3A Sm1A N5A 61.84(8) . . ?
N3A Sm1A N5A 117.09(9) . . ?
N1A Sm1A N5A 123.32(9) . . ?
N2A Sm1A N5A 77.80(9) . . ?
N4A Sm1A N5A 76.88(9) . . ?
O2A Sm1A N6A 147.63(8) . . ?
O1A Sm1A N6A 77.28(10) . . ?
O3A Sm1A N6A 121.82(9) . . ?
N3A Sm1A N6A 142.67(9) . . ?
N1A Sm1A N6A 76.37(9) . . ?
N2A Sm1A N6A 84.08(9) . . ?
N4A Sm1A N6A 81.28(9) . . ?
N5A Sm1A N6A 60.00(9) . . ?
C1A O1A Sm1A 126.2(2) . . ?
C25A O2A Sm1A 123.0(2) . . ?
C49A O3A Sm1A 129.8(2) . . ?
C15A N1A C16A 119.6(3) . . ?
C15A N1A Sm1A 121.8(2) . . ?
C16A N1A Sm1A 117.8(2) . . ?
C13A N2A C14A 117.9(3) . . ?
C13A N2A Sm1A 123.0(2) . . ?
C14A N2A Sm1A 117.2(2) . . ?
C39A N3A C40A 119.7(3) . . ?
C39A N3A Sm1A 122.9(2) . . ?
C40A N3A Sm1A 116.3(2) . . ?
C37A N4A C38A 117.4(3) . . ?
C37A N4A Sm1A 124.8(2) . . ?
C38A N4A Sm1A 117.5(2) . . ?
C63A N5A C64A 119.1(3) . . ?
C63A N5A Sm1A 124.0(2) . . ?
C64A N5A Sm1A 116.9(2) . . ?
C61A N6A C62A 117.1(3) . . ?
C61A N6A Sm1A 122.6(3) . . ?
C62A N6A Sm1A 120.3(2) . . ?
O1A C1A C2A 124.6(3) . . ?
O1A C1A C16A 117.8(3) . . ?
C2A C1A C16A 117.6(3) . . ?
C1A C2A C3A 117.8(4) . . ?
C1A C2A C17A 120.1(3) . . ?
C3A C2A C17A 122.1(4) . . ?
C4A C3A C2A 127.3(4) . . ?
C4A C3A H3AA 116.4 . . ?
C2A C3A H3AA 116.4 . . ?
C3A C4A C5A 116.1(3) . . ?
C3A C4A C21A 121.2(4) . . ?
C5A C4A C21A 122.7(4) . . ?
C6A C5A C4A 126.9(3) . . ?
C6A C5A C16A 114.7(4) . . ?
C4A C5A C16A 118.4(4) . . ?
C7A C6A C5A 122.3(3) . . ?
C7A C6A H6AA 118.8 . . ?
C5A C6A H6AA 118.8 . . ?
C6A C7A C15A 117.7(4) . . ?
C6A C7A C8A 123.6(4) . . ?
C15A C7A C8A 118.7(4) . . ?
C9A C8A C7A 121.3(4) . . ?
C9A C8A H8AA 119.4 . . ?
C7A C8A H8AA 119.4 . . ?
C8A C9A C10A 121.6(4) . . ?
C8A C9A H9AA 119.2 . . ?
C10A C9A H9AA 119.2 . . ?
C11A C10A C14A 117.3(3) . . ?
C11A C10A C9A 123.1(4) . . ?
C14A C10A C9A 119.5(4) . . ?
C12A C11A C10A 120.1(3) . . ?
C12A C11A H11A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C11A C12A C13A 118.4(4) . . ?
C11A C12A H12A 120.8 . . ?
C13A C12A H12A 120.8 . . ?
N2A C13A C12A 123.5(4) . . ?
N2A C13A H13A 118.3 . . ?
C12A C13A H13A 118.3 . . ?
N2A C14A C10A 122.9(4) . . ?
N2A C14A C15A 118.2(3) . . ?
C10A C14A C15A 118.9(3) . . ?
N1A C15A C7A 122.0(4) . . ?
N1A C15A C14A 118.0(3) . . ?
C7A C15A C14A 119.9(3) . . ?
N1A C16A C5A 123.6(3) . . ?
N1A C16A C1A 113.7(3) . . ?
C5A C16A C1A 122.7(3) . . ?
C2A C17A C20A 112.6(4) . . ?
C2A C17A C18A 109.7(4) . . ?
C20A C17A C18A 107.8(3) . . ?
C2A C17A C19A 109.4(3) . . ?
C20A C17A C19A 107.4(4) . . ?
C18A C17A C19A 109.8(4) . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17A C19A H19A 109.5 . . ?
C17A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17A C20A H20A 109.5 . . ?
C17A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C17A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C23A C21A C22A 110.2(4) . . ?
C23A C21A C4A 112.0(4) . . ?
C22A C21A C4A 110.8(4) . . ?
C23A C21A C24A 106.5(5) . . ?
C22A C21A C24A 105.8(5) . . ?
C4A C21A C24A 111.2(4) . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21A C23A H23A 109.5 . . ?
C21A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C21A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C21A C24A H24A 109.5 . . ?
C21A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C21A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
O2A C25A C26A 125.1(3) . . ?
O2A C25A C40A 117.8(3) . . ?
C26A C25A C40A 117.1(3) . . ?
C25A C26A C27A 117.8(3) . . ?
C25A C26A C41A 120.7(3) . . ?
C27A C26A C41A 121.4(3) . . ?
C28A C27A C26A 127.3(3) . . ?
C28A C27A H27A 116.4 . . ?
C26A C27A H27A 116.4 . . ?
C27A C28A C29A 115.9(3) . . ?
C27A C28A C45A 121.9(3) . . ?
C29A C28A C45A 122.1(3) . . ?
C30A C29A C40A 115.7(3) . . ?
C30A C29A C28A 126.1(3) . . ?
C40A C29A C28A 118.3(3) . . ?
C31A C30A C29A 121.4(3) . . ?
C31A C30A H30A 119.3 . . ?
C29A C30A H30A 119.3 . . ?
C30A C31A C39A 118.1(3) . . ?
C30A C31A C32A 123.4(3) . . ?
C39A C31A C32A 118.5(3) . . ?
C33A C32A C31A 121.0(4) . . ?
C33A C32A H32A 119.5 . . ?
C31A C32A H32A 119.5 . . ?
C32A C33A C34A 121.9(3) . . ?
C32A C33A H33A 119.1 . . ?
C34A C33A H33A 119.1 . . ?
C35A C34A C38A 117.6(3) . . ?
C35A C34A C33A 123.0(3) . . ?
C38A C34A C33A 119.3(3) . . ?
C36A C35A C34A 119.4(3) . . ?
C36A C35A H35A 120.3 . . ?
C34A C35A H35A 120.3 . . ?
C35A C36A C37A 119.2(4) . . ?
C35A C36A H36A 120.4 . . ?
C37A C36A H36A 120.4 . . ?
N4A C37A C36A 123.4(4) . . ?
N4A C37A H37A 118.3 . . ?
C36A C37A H37A 118.3 . . ?
N4A C38A C34A 123.0(3) . . ?
N4A C38A C39A 118.0(3) . . ?
C34A C38A C39A 119.0(3) . . ?
N3A C39A C31A 121.7(3) . . ?
N3A C39A C38A 118.3(3) . . ?
C31A C39A C38A 119.9(3) . . ?
N3A C40A C29A 122.8(3) . . ?
N3A C40A C25A 113.7(3) . . ?
C29A C40A C25A 123.4(3) . . ?
C42A C41A C43A 107.6(3) . . ?
C42A C41A C26A 113.6(3) . . ?
C43A C41A C26A 109.8(3) . . ?
C42A C41A C44A 107.1(3) . . ?
C43A C41A C44A 109.3(3) . . ?
C26A C41A C44A 109.4(3) . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C41A C43A H43A 109.5 . . ?
C41A C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C41A C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C41A C44A H44A 109.5 . . ?
C41A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C41A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C28A C45A C46A 111.1(3) . . ?
C28A C45A C47A 110.4(3) . . ?
C46A C45A C47A 112.0(3) . . ?
C28A C45A C48A 111.3(3) . . ?
C46A C45A C48A 106.4(3) . . ?
C47A C45A C48A 105.5(3) . . ?
C45A C46A H46A 109.5 . . ?
C45A C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
C45A C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C45A C47A H47A 109.5 . . ?
C45A C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C45A C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C45A C48A H48A 109.5 . . ?
C45A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C45A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
O3A C49A C50A 125.2(3) . . ?
O3A C49A C64A 117.7(3) . . ?
C50A C49A C64A 117.1(3) . . ?
C49A C50A C51A 118.2(3) . . ?
C49A C50A C65A 119.5(3) . . ?
C51A C50A C65A 122.2(3) . . ?
C52A C51A C50A 127.1(3) . . ?
C52A C51A H51A 116.4 . . ?
C50A C51A H51A 116.4 . . ?
C51A C52A C53A 116.2(3) . . ?
C51A C52A C69A 121.0(3) . . ?
C53A C52A C69A 122.8(3) . . ?
C54A C53A C52A 126.8(3) . . ?
C54A C53A C64A 114.7(3) . . ?
C52A C53A C64A 118.4(3) . . ?
C55A C54A C53A 121.9(3) . . ?
C55A C54A H54A 119.0 . . ?
C53A C54A H54A 119.0 . . ?
C54A C55A C63A 118.6(3) . . ?
C54A C55A C56A 122.6(4) . . ?
C63A C55A C56A 118.7(3) . . ?
C57A C56A C55A 120.9(4) . . ?
C57A C56A H56A 119.5 . . ?
C55A C56A H56A 119.5 . . ?
C56A C57A C58A 121.2(4) . . ?
C56A C57A H57A 119.4 . . ?
C58A C57A H57A 119.4 . . ?
C62A C58A C59A 117.4(4) . . ?
C62A C58A C57A 120.1(4) . . ?
C59A C58A C57A 122.5(4) . . ?
C60A C59A C58A 119.3(4) . . ?
C60A C59A H59A 120.4 . . ?
C58A C59A H59A 120.4 . . ?
C59A C60A C61A 119.5(4) . . ?
C59A C60A H60A 120.2 . . ?
C61A C60A H60A 120.2 . . ?
N6A C61A C60A 123.5(4) . . ?
N6A C61A H61A 118.3 . . ?
C60A C61A H61A 118.3 . . ?
N6A C62A C58A 123.3(3) . . ?
N6A C62A C63A 117.9(3) . . ?
C58A C62A C63A 118.8(3) . . ?
N5A C63A C55A 122.0(3) . . ?
N5A C63A C62A 117.8(3) . . ?
C55A C63A C62A 120.2(3) . . ?
N5A C64A C53A 123.5(3) . . ?
N5A C64A C49A 113.6(3) . . ?
C53A C64A C49A 122.9(3) . . ?
C68A C65A C66A 107.5(3) . . ?
C68A C65A C50A 112.8(3) . . ?
C66A C65A C50A 111.2(3) . . ?
C68A C65A C67A 107.9(4) . . ?
C66A C65A C67A 108.8(4) . . ?
C50A C65A C67A 108.5(3) . . ?
C65A C66A H66A 109.5 . . ?
C65A C66A H66B 109.5 . . ?
H66A C66A H66B 109.5 . . ?
C65A C66A H66C 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
C65A C67A H67A 109.5 . . ?
C65A C67A H67B 109.5 . . ?
H67A C67A H67B 109.5 . . ?
C65A C67A H67C 109.5 . . ?
H67A C67A H67C 109.5 . . ?
H67B C67A H67C 109.5 . . ?
C65A C68A H68A 109.5 . . ?
C65A C68A H68B 109.5 . . ?
H68A C68A H68B 109.5 . . ?
C65A C68A H68C 109.5 . . ?
H68A C68A H68C 109.5 . . ?
H68B C68A H68C 109.5 . . ?
C52A C69A C72A 111.1(4) . . ?
C52A C69A C70A 110.6(4) . . ?
C72A C69A C70A 111.6(4) . . ?
C52A C69A C71A 111.5(3) . . ?
C72A C69A C71A 105.8(4) . . ?
C70A C69A C71A 106.0(4) . . ?
C69A C70A H70A 109.5 . . ?
C69A C70A H70B 109.5 . . ?
H70A C70A H70B 109.5 . . ?
C69A C70A H70C 109.5 . . ?
H70A C70A H70C 109.5 . . ?
H70B C70A H70C 109.5 . . ?
C69A C71A H71A 109.5 . . ?
C69A C71A H71B 109.5 . . ?
H71A C71A H71B 109.5 . . ?
C69A C71A H71C 109.5 . . ?
H71A C71A H71C 109.5 . . ?
H71B C71A H71C 109.5 . . ?
C69A C72A H72A 109.5 . . ?
C69A C72A H72B 109.5 . . ?
H72A C72A H72B 109.5 . . ?
C69A C72A H72C 109.5 . . ?
H72A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
O2B Sm1B O1B 95.02(10) . . ?
O2B Sm1B O3B 79.95(9) . . ?
O1B Sm1B O3B 147.75(9) . . ?
O2B Sm1B N3B 65.01(9) . . ?
O1B Sm1B N3B 78.16(9) . . ?
O3B Sm1B N3B 70.82(9) . . ?
O2B Sm1B N1B 72.29(9) . . ?
O1B Sm1B N1B 64.17(9) . . ?
O3B Sm1B N1B 140.32(9) . . ?
N3B Sm1B N1B 119.02(9) . . ?
O2B Sm1B N5B 133.94(9) . . ?
O1B Sm1B N5B 131.01(9) . . ?
O3B Sm1B N5B 62.26(9) . . ?
N3B Sm1B N5B 119.37(9) . . ?
N1B Sm1B N5B 121.59(9) . . ?
O2B Sm1B N2B 73.34(9) . . ?
O1B Sm1B N2B 126.46(9) . . ?
O3B Sm1B N2B 82.90(9) . . ?
N3B Sm1B N2B 133.56(9) . . ?
N1B Sm1B N2B 62.50(10) . . ?
N5B Sm1B N2B 76.59(9) . . ?
O2B Sm1B N4B 127.61(9) . . ?
O1B Sm1B N4B 67.71(9) . . ?
O3B Sm1B N4B 90.08(9) . . ?
N3B Sm1B N4B 63.15(9) . . ?
N1B Sm1B N4B 129.34(9) . . ?
N5B Sm1B N4B 80.24(9) . . ?
N2B Sm1B N4B 156.45(9) . . ?
O2B Sm1B N6B 148.34(9) . . ?
O1B Sm1B N6B 77.16(9) . . ?
O3B Sm1B N6B 122.41(9) . . ?
N3B Sm1B N6B 139.74(9) . . ?
N1B Sm1B N6B 76.78(9) . . ?
N5B Sm1B N6B 60.22(9) . . ?
N2B Sm1B N6B 86.66(9) . . ?
N4B Sm1B N6B 78.18(9) . . ?
C1B O1B Sm1B 126.3(2) . . ?
C25B O2B Sm1B 124.1(2) . . ?
C49B O3B Sm1B 129.1(2) . . ?
C15B N1B C16B 119.8(3) . . ?
C15B N1B Sm1B 122.3(2) . . ?
C16B N1B Sm1B 117.3(2) . . ?
C13B N2B C14B 118.1(3) . . ?
C13B N2B Sm1B 123.4(2) . . ?
C14B N2B Sm1B 117.6(2) . . ?
C39B N3B C40B 120.2(3) . . ?
C39B N3B Sm1B 123.1(2) . . ?
C40B N3B Sm1B 116.5(2) . . ?
C37B N4B C38B 117.1(3) . . ?
C37B N4B Sm1B 125.7(2) . . ?
C38B N4B Sm1B 116.1(2) . . ?
C63B N5B C64B 119.2(3) . . ?
C63B N5B Sm1B 123.8(2) . . ?
C64B N5B Sm1B 117.0(2) . . ?
C61B N6B C62B 117.2(3) . . ?
C61B N6B Sm1B 122.7(2) . . ?
C62B N6B Sm1B 119.8(2) . . ?
O1B C1B C2B 124.2(3) . . ?
O1B C1B C16B 118.0(3) . . ?
C2B C1B C16B 117.8(3) . . ?
C1B C2B C3B 117.8(3) . . ?
C1B C2B C17B 119.4(3) . . ?
C3B C2B C17B 122.8(3) . . ?
C4B C3B C2B 127.0(4) . . ?
C4B C3B H3BA 116.5 . . ?
C2B C3B H3BA 116.5 . . ?
C3B C4B C5B 116.4(3) . . ?
C3B C4B C21B 120.9(3) . . ?
C5B C4B C21B 122.6(3) . . ?
C6B C5B C16B 114.8(3) . . ?
C6B C5B C4B 126.9(3) . . ?
C16B C5B C4B 118.3(3) . . ?
C7B C6B C5B 121.9(3) . . ?
C7B C6B H6BA 119.0 . . ?
C5B C6B H6BA 119.0 . . ?
C6B C7B C15B 118.2(3) . . ?
C6B C7B C8B 123.3(4) . . ?
C15B C7B C8B 118.5(4) . . ?
C9B C8B C7B 121.3(4) . . ?
C9B C8B H8BA 119.3 . . ?
C7B C8B H8BA 119.3 . . ?
C8B C9B C10B 121.6(4) . . ?
C8B C9B H9BA 119.2 . . ?
C10B C9B H9BA 119.2 . . ?
C11B C10B C14B 116.8(4) . . ?
C11B C10B C9B 123.4(3) . . ?
C14B C10B C9B 119.7(4) . . ?
C12B C11B C10B 120.6(4) . . ?
C12B C11B H11B 119.7 . . ?
C10B C11B H11B 119.7 . . ?
C11B C12B C13B 118.0(4) . . ?
C11B C12B H12B 121.0 . . ?
C13B C12B H12B 121.0 . . ?
N2B C13B C12B 123.6(4) . . ?
N2B C13B H13B 118.2 . . ?
C12B C13B H13B 118.2 . . ?
N2B C14B C10B 122.8(4) . . ?
N2B C14B C15B 118.8(3) . . ?
C10B C14B C15B 118.4(3) . . ?
N1B C15B C7B 121.7(3) . . ?
N1B C15B C14B 117.8(3) . . ?
C7B C15B C14B 120.5(3) . . ?
N1B C16B C5B 123.5(3) . . ?
N1B C16B C1B 113.9(3) . . ?
C5B C16B C1B 122.6(3) . . ?
C18B C17B C20B 107.7(4) . . ?
C18B C17B C19B 107.8(3) . . ?
C20B C17B C19B 109.7(4) . . ?
C18B C17B C2B 111.8(3) . . ?
C20B C17B C2B 110.1(3) . . ?
C19B C17B C2B 109.7(3) . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17B C19B H19D 109.5 . . ?
C17B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17B C20B H20D 109.5 . . ?
C17B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C17B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C4B C21B C22B 111.1(3) . . ?
C4B C21B C23B 112.0(3) . . ?
C22B C21B C23B 107.0(3) . . ?
C4B C21B C24B 110.7(3) . . ?
C22B C21B C24B 110.4(3) . . ?
C23B C21B C24B 105.5(3) . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21B C23B H23D 109.5 . . ?
C21B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C21B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C21B C24B H24D 109.5 . . ?
C21B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C21B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
O2B C25B C26B 125.0(3) . . ?
O2B C25B C40B 117.8(3) . . ?
C26B C25B C40B 117.2(3) . . ?
C25B C26B C27B 117.9(3) . . ?
C25B C26B C41B 120.0(3) . . ?
C27B C26B C41B 122.1(3) . . ?
C28B C27B C26B 126.9(3) . . ?
C28B C27B H27B 116.5 . . ?
C26B C27B H27B 116.5 . . ?
C27B C28B C29B 116.1(3) . . ?
C27B C28B C45B 121.6(3) . . ?
C29B C28B C45B 122.3(3) . . ?
C30B C29B C40B 115.2(3) . . ?
C30B C29B C28B 126.4(3) . . ?
C40B C29B C28B 118.4(3) . . ?
C31B C30B C29B 122.1(3) . . ?
C31B C30B H30B 118.9 . . ?
C29B C30B H30B 118.9 . . ?
C30B C31B C39B 117.8(3) . . ?
C30B C31B C32B 123.4(3) . . ?
C39B C31B C32B 118.8(4) . . ?
C33B C32B C31B 120.8(4) . . ?
C33B C32B H32B 119.6 . . ?
C31B C32B H32B 119.6 . . ?
C32B C33B C34B 121.5(4) . . ?
C32B C33B H33B 119.2 . . ?
C34B C33B H33B 119.2 . . ?
C38B C34B C35B 117.7(3) . . ?
C38B C34B C33B 119.5(3) . . ?
C35B C34B C33B 122.8(3) . . ?
C36B C35B C34B 119.3(3) . . ?
C36B C35B H35B 120.4 . . ?
C34B C35B H35B 120.4 . . ?
C35B C36B C37B 118.9(4) . . ?
C35B C36B H36B 120.6 . . ?
C37B C36B H36B 120.6 . . ?
N4B C37B C36B 124.0(3) . . ?
N4B C37B H37B 118.0 . . ?
C36B C37B H37B 118.0 . . ?
N4B C38B C34B 123.0(3) . . ?
N4B C38B C39B 118.2(3) . . ?
C34B C38B C39B 118.8(3) . . ?
N3B C39B C31B 121.5(3) . . ?
N3B C39B C38B 118.6(3) . . ?
C31B C39B C38B 119.9(3) . . ?
N3B C40B C29B 122.8(3) . . ?
N3B C40B C25B 114.1(3) . . ?
C29B C40B C25B 123.2(3) . . ?
C26B C41B C43B 112.6(3) . . ?
C26B C41B C44B 109.7(3) . . ?
C43B C41B C44B 108.3(3) . . ?
C26B C41B C42B 109.5(3) . . ?
C43B C41B C42B 107.1(3) . . ?
C44B C41B C42B 109.7(3) . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41B C43B H43D 109.5 . . ?
C41B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C41B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C41B C44B H44D 109.5 . . ?
C41B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C41B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C47B C45B C46B 106.0(3) . . ?
C47B C45B C28B 112.3(4) . . ?
C46B C45B C28B 111.9(3) . . ?
C47B C45B C48B 110.7(4) . . ?
C46B C45B C48B 106.3(4) . . ?
C28B C45B C48B 109.5(3) . . ?
C45B C46B H46D 109.5 . . ?
C45B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C45B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C45B C47B H47D 109.5 . . ?
C45B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C45B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C45B C48B H48D 109.5 . . ?
C45B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C45B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
O3B C49B C50B 125.0(3) . . ?
O3B C49B C64B 117.9(3) . . ?
C50B C49B C64B 117.1(3) . . ?
C49B C50B C51B 118.8(3) . . ?
C49B C50B C65B 118.9(3) . . ?
C51B C50B C65B 122.3(3) . . ?
C52B C51B C50B 126.4(3) . . ?
C52B C51B H51B 116.8 . . ?
C50B C51B H51B 116.8 . . ?
C51B C52B C53B 116.4(3) . . ?
C51B C52B C69B 120.7(3) . . ?
C53B C52B C69B 123.0(3) . . ?
C54B C53B C64B 114.7(3) . . ?
C54B C53B C52B 126.6(3) . . ?
C64B C53B C52B 118.6(3) . . ?
C55B C54B C53B 121.8(3) . . ?
C55B C54B H54B 119.1 . . ?
C53B C54B H54B 119.1 . . ?
C54B C55B C63B 118.1(3) . . ?
C54B C55B C56B 122.6(3) . . ?
C63B C55B C56B 119.3(3) . . ?
C57B C56B C55B 120.7(3) . . ?
C57B C56B H56B 119.6 . . ?
C55B C56B H56B 119.6 . . ?
C56B C57B C58B 121.4(3) . . ?
C56B C57B H57B 119.3 . . ?
C58B C57B H57B 119.3 . . ?
C59B C58B C62B 117.9(3) . . ?
C59B C58B C57B 122.3(3) . . ?
C62B C58B C57B 119.8(3) . . ?
C60B C59B C58B 118.8(3) . . ?
C60B C59B H59B 120.6 . . ?
C58B C59B H59B 120.6 . . ?
C59B C60B C61B 119.5(4) . . ?
C59B C60B H60B 120.2 . . ?
C61B C60B H60B 120.2 . . ?
N6B C61B C60B 123.5(4) . . ?
N6B C61B H61B 118.3 . . ?
C60B C61B H61B 118.3 . . ?
N6B C62B C58B 123.0(3) . . ?
N6B C62B C63B 117.7(3) . . ?
C58B C62B C63B 119.3(3) . . ?
N5B C63B C55B 122.1(3) . . ?
N5B C63B C62B 118.4(3) . . ?
C55B C63B C62B 119.5(3) . . ?
N5B C64B C53B 124.0(3) . . ?
N5B C64B C49B 113.3(3) . . ?
C53B C64B C49B 122.7(3) . . ?
C66B C65B C50B 109.5(3) . . ?
C66B C65B C68B 109.9(4) . . ?
C50B C65B C68B 109.4(3) . . ?
C66B C65B C67B 108.1(4) . . ?
C50B C65B C67B 112.2(3) . . ?
C68B C65B C67B 107.6(4) . . ?
C65B C66B H66D 109.5 . . ?
C65B C66B H66E 109.5 . . ?
H66D C66B H66E 109.5 . . ?
C65B C66B H66F 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?
C65B C67B H67D 109.5 . . ?
C65B C67B H67E 109.5 . . ?
H67D C67B H67E 109.5 . . ?
C65B C67B H67F 109.5 . . ?
H67D C67B H67F 109.5 . . ?
H67E C67B H67F 109.5 . . ?
C65B C68B H68D 109.5 . . ?
C65B C68B H68E 109.5 . . ?
H68D C68B H68E 109.5 . . ?
C65B C68B H68F 109.5 . . ?
H68D C68B H68F 109.5 . . ?
H68E C68B H68F 109.5 . . ?
C70B C69B C71B 111.2(4) . . ?
C70B C69B C52B 111.2(4) . . ?
C71B C69B C52B 111.1(4) . . ?
C70B C69B C72B 105.8(4) . . ?
C71B C69B C72B 105.8(4) . . ?
C52B C69B C72B 111.5(3) . . ?
C69B C70B H70G 109.5 . . ?
C69B C70B H70H 109.5 . . ?
H70G C70B H70H 109.5 . . ?
C69B C70B H70I 109.5 . . ?
H70G C70B H70I 109.5 . . ?
H70H C70B H70I 109.5 . . ?
C69B C71B H71G 109.5 . . ?
C69B C71B H71H 109.5 . . ?
H71G C71B H71H 109.5 . . ?
C69B C71B H71I 109.5 . . ?
H71G C71B H71I 109.5 . . ?
H71H C71B H71I 109.5 . . ?
C69B C72B H72G 109.5 . . ?
C69B C72B H72H 109.5 . . ?
H72G C72B H72H 109.5 . . ?
C69B C72B H72I 109.5 . . ?
H72G C72B H72I 109.5 . . ?
H72H C72B H72I 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
Sm1A O1A C1A C2A 174.7(3) . . . . ?
Sm1A O1A C1A C16A -6.0(4) . . . . ?
O1A C1A C2A C3A -179.8(3) . . . . ?
C16A C1A C2A C3A 1.0(5) . . . . ?
O1A C1A C2A C17A -1.3(6) . . . . ?
C16A C1A C2A C17A 179.4(3) . . . . ?
C1A C2A C3A C4A 0.6(6) . . . . ?
C17A C2A C3A C4A -177.9(4) . . . . ?
C2A C3A C4A C5A -0.3(6) . . . . ?
C2A C3A C4A C21A 178.2(4) . . . . ?
C3A C4A C5A C6A 177.0(4) . . . . ?
C21A C4A C5A C6A -1.4(6) . . . . ?
C3A C4A C5A C16A -1.6(5) . . . . ?
C21A C4A C5A C16A -180.0(4) . . . . ?
C4A C5A C6A C7A -179.4(4) . . . . ?
C16A C5A C6A C7A -0.8(5) . . . . ?
C5A C6A C7A C15A -1.4(5) . . . . ?
C5A C6A C7A C8A 177.4(4) . . . . ?
C6A C7A C8A C9A -177.8(4) . . . . ?
C15A C7A C8A C9A 1.0(6) . . . . ?
C7A C8A C9A C10A -2.2(6) . . . . ?
C8A C9A C10A C11A -178.3(4) . . . . ?
C8A C9A C10A C14A 0.8(6) . . . . ?
C14A C10A C11A C12A -0.3(5) . . . . ?
C9A C10A C11A C12A 178.8(4) . . . . ?
C10A C11A C12A C13A 0.3(6) . . . . ?
C14A N2A C13A C12A 0.7(5) . . . . ?
Sm1A N2A C13A C12A 164.5(3) . . . . ?
C11A C12A C13A N2A -0.5(6) . . . . ?
C13A N2A C14A C10A -0.8(5) . . . . ?
Sm1A N2A C14A C10A -165.5(3) . . . . ?
C13A N2A C14A C15A 178.8(3) . . . . ?
Sm1A N2A C14A C15A 14.1(4) . . . . ?
C11A C10A C14A N2A 0.6(5) . . . . ?
C9A C10A C14A N2A -178.5(3) . . . . ?
C11A C10A C14A C15A -179.0(3) . . . . ?
C9A C10A C14A C15A 1.9(5) . . . . ?
C16A N1A C15A C7A 0.3(5) . . . . ?
Sm1A N1A C15A C7A 169.5(3) . . . . ?
C16A N1A C15A C14A -178.5(3) . . . . ?
Sm1A N1A C15A C14A -9.3(4) . . . . ?
C6A C7A C15A N1A 1.7(5) . . . . ?
C8A C7A C15A N1A -177.2(3) . . . . ?
C6A C7A C15A C14A -179.5(3) . . . . ?
C8A C7A C15A C14A 1.6(5) . . . . ?
N2A C14A C15A N1A -3.8(5) . . . . ?
C10A C14A C15A N1A 175.8(3) . . . . ?
N2A C14A C15A C7A 177.4(3) . . . . ?
C10A C14A C15A C7A -3.0(5) . . . . ?
C15A N1A C16A C5A -2.8(5) . . . . ?
Sm1A N1A C16A C5A -172.4(3) . . . . ?
C15A N1A C16A C1A 175.9(3) . . . . ?
Sm1A N1A C16A C1A 6.2(4) . . . . ?
C6A C5A C16A N1A 3.0(5) . . . . ?
C4A C5A C16A N1A -178.3(3) . . . . ?
C6A C5A C16A C1A -175.6(3) . . . . ?
C4A C5A C16A C1A 3.2(5) . . . . ?
O1A C1A C16A N1A -0.9(5) . . . . ?
C2A C1A C16A N1A 178.5(3) . . . . ?
O1A C1A C16A C5A 177.8(3) . . . . ?
C2A C1A C16A C5A -2.9(5) . . . . ?
C1A C2A C17A C20A 179.3(4) . . . . ?
C3A C2A C17A C20A -2.3(5) . . . . ?
C1A C2A C17A C18A 59.2(5) . . . . ?
C3A C2A C17A C18A -122.4(4) . . . . ?
C1A C2A C17A C19A -61.3(5) . . . . ?
C3A C2A C17A C19A 117.1(4) . . . . ?
C3A C4A C21A C23A 122.9(5) . . . . ?
C5A C4A C21A C23A -58.8(5) . . . . ?
C3A C4A C21A C22A -113.6(5) . . . . ?
C5A C4A C21A C22A 64.8(6) . . . . ?
C3A C4A C21A C24A 3.8(6) . . . . ?
C5A C4A C21A C24A -177.8(4) . . . . ?
Sm1A O2A C25A C26A -156.4(3) . . . . ?
Sm1A O2A C25A C40A 21.5(4) . . . . ?
O2A C25A C26A C27A 179.3(3) . . . . ?
C40A C25A C26A C27A 1.4(5) . . . . ?
O2A C25A C26A C41A 0.9(5) . . . . ?
C40A C25A C26A C41A -177.0(3) . . . . ?
C25A C26A C27A C28A 2.4(6) . . . . ?
C41A C26A C27A C28A -179.2(3) . . . . ?
C26A C27A C28A C29A -2.2(6) . . . . ?
C26A C27A C28A C45A -179.0(3) . . . . ?
C27A C28A C29A C30A 179.1(4) . . . . ?
C45A C28A C29A C30A -4.1(6) . . . . ?
C27A C28A C29A C40A -1.8(5) . . . . ?
C45A C28A C29A C40A 175.0(3) . . . . ?
C40A C29A C30A C31A -6.1(5) . . . . ?
C28A C29A C30A C31A 173.1(4) . . . . ?
C29A C30A C31A C39A -0.1(6) . . . . ?
C29A C30A C31A C32A -178.6(4) . . . . ?
C30A C31A C32A C33A 176.1(4) . . . . ?
C39A C31A C32A C33A -2.4(6) . . . . ?
C31A C32A C33A C34A -1.4(7) . . . . ?
C32A C33A C34A C35A -176.7(5) . . . . ?
C32A C33A C34A C38A 0.9(7) . . . . ?
C38A C34A C35A C36A -1.5(6) . . . . ?
C33A C34A C35A C36A 176.1(4) . . . . ?
C34A C35A C36A C37A -0.2(7) . . . . ?
C38A N4A C37A C36A -0.2(6) . . . . ?
Sm1A N4A C37A C36A 173.6(3) . . . . ?
C35A C36A C37A N4A 1.2(7) . . . . ?
C37A N4A C38A C34A -1.7(6) . . . . ?
Sm1A N4A C38A C34A -175.9(3) . . . . ?
C37A N4A C38A C39A 179.8(3) . . . . ?
Sm1A N4A C38A C39A 5.5(4) . . . . ?
C35A C34A C38A N4A 2.6(6) . . . . ?
C33A C34A C38A N4A -175.2(4) . . . . ?
C35A C34A C38A C39A -178.9(4) . . . . ?
C33A C34A C38A C39A 3.3(6) . . . . ?
C40A N3A C39A C31A -5.8(5) . . . . ?
Sm1A N3A C39A C31A -173.5(3) . . . . ?
C40A N3A C39A C38A 172.5(3) . . . . ?
Sm1A N3A C39A C38A 4.8(4) . . . . ?
C30A C31A C39A N3A 6.4(6) . . . . ?
C32A C31A C39A N3A -175.1(4) . . . . ?
C30A C31A C39A C38A -171.9(4) . . . . ?
C32A C31A C39A C38A 6.6(6) . . . . ?
N4A C38A C39A N3A -6.9(5) . . . . ?
C34A C38A C39A N3A 174.5(3) . . . . ?
N4A C38A C39A C31A 171.5(3) . . . . ?
C34A C38A C39A C31A -7.1(5) . . . . ?
C39A N3A C40A C29A -1.0(5) . . . . ?
Sm1A N3A C40A C29A 167.4(3) . . . . ?
C39A N3A C40A C25A -179.2(3) . . . . ?
Sm1A N3A C40A C25A -10.8(4) . . . . ?
C30A C29A C40A N3A 6.8(5) . . . . ?
C28A C29A C40A N3A -172.4(3) . . . . ?
C30A C29A C40A C25A -175.1(3) . . . . ?
C28A C29A C40A C25A 5.6(5) . . . . ?
O2A C25A C40A N3A -5.2(5) . . . . ?
C26A C25A C40A N3A 172.8(3) . . . . ?
O2A C25A C40A C29A 176.6(3) . . . . ?
C26A C25A C40A C29A -5.4(5) . . . . ?
C25A C26A C41A C42A -179.1(3) . . . . ?
C27A C26A C41A C42A 2.6(5) . . . . ?
C25A C26A C41A C43A 60.4(4) . . . . ?
C27A C26A C41A C43A -117.9(4) . . . . ?
C25A C26A C41A C44A -59.5(4) . . . . ?
C27A C26A C41A C44A 122.1(4) . . . . ?
C27A C28A C45A C46A -117.4(4) . . . . ?
C29A C28A C45A C46A 66.0(4) . . . . ?
C27A C28A C45A C47A 117.8(4) . . . . ?
C29A C28A C45A C47A -58.8(5) . . . . ?
C27A C28A C45A C48A 1.0(5) . . . . ?
C29A C28A C45A C48A -175.6(3) . . . . ?
Sm1A O3A C49A C50A 173.3(2) . . . . ?
Sm1A O3A C49A C64A -5.8(4) . . . . ?
O3A C49A C50A C51A -178.3(3) . . . . ?
C64A C49A C50A C51A 0.8(5) . . . . ?
O3A C49A C50A C65A -0.9(5) . . . . ?
C64A C49A C50A C65A 178.1(3) . . . . ?
C49A C50A C51A C52A -1.8(6) . . . . ?
C65A C50A C51A C52A -179.0(4) . . . . ?
C50A C51A C52A C53A 0.1(6) . . . . ?
C50A C51A C52A C69A 179.1(4) . . . . ?
C51A C52A C53A C54A -178.9(4) . . . . ?
C69A C52A C53A C54A 2.1(6) . . . . ?
C51A C52A C53A C64A 2.4(5) . . . . ?
C69A C52A C53A C64A -176.6(4) . . . . ?
C52A C53A C54A C55A -176.6(4) . . . . ?
C64A C53A C54A C55A 2.1(5) . . . . ?
C53A C54A C55A C63A 0.8(5) . . . . ?
C53A C54A C55A C56A 178.2(3) . . . . ?
C54A C55A C56A C57A -177.8(4) . . . . ?
C63A C55A C56A C57A -0.4(5) . . . . ?
C55A C56A C57A C58A 0.0(6) . . . . ?
C56A C57A C58A C62A 0.4(6) . . . . ?
C56A C57A C58A C59A 179.3(4) . . . . ?
C62A C58A C59A C60A 0.2(6) . . . . ?
C57A C58A C59A C60A -178.7(4) . . . . ?
C58A C59A C60A C61A -0.3(7) . . . . ?
C62A N6A C61A C60A 0.4(6) . . . . ?
Sm1A N6A C61A C60A -179.2(4) . . . . ?
C59A C60A C61A N6A -0.1(8) . . . . ?
C61A N6A C62A C58A -0.4(5) . . . . ?
Sm1A N6A C62A C58A 179.2(3) . . . . ?
C61A N6A C62A C63A 178.9(3) . . . . ?
Sm1A N6A C62A C63A -1.5(4) . . . . ?
C59A C58A C62A N6A 0.1(6) . . . . ?
C57A C58A C62A N6A 179.1(3) . . . . ?
C59A C58A C62A C63A -179.2(4) . . . . ?
C57A C58A C62A C63A -0.3(5) . . . . ?
C64A N5A C63A C55A 2.0(5) . . . . ?
Sm1A N5A C63A C55A -179.6(2) . . . . ?
C64A N5A C63A C62A -179.0(3) . . . . ?
Sm1A N5A C63A C62A -0.7(4) . . . . ?
C54A C55A C63A N5A -3.1(5) . . . . ?
C56A C55A C63A N5A 179.5(3) . . . . ?
C54A C55A C63A C62A 178.1(3) . . . . ?
C56A C55A C63A C62A 0.6(5) . . . . ?
N6A C62A C63A N5A 1.5(5) . . . . ?
C58A C62A C63A N5A -179.2(3) . . . . ?
N6A C62A C63A C55A -179.6(3) . . . . ?
C58A C62A C63A C55A -0.2(5) . . . . ?
C63A N5A C64A C53A 1.2(5) . . . . ?
Sm1A N5A C64A C53A -177.2(2) . . . . ?
C63A N5A C64A C49A -179.6(3) . . . . ?
Sm1A N5A C64A C49A 1.9(3) . . . . ?
C54A C53A C64A N5A -3.2(5) . . . . ?
C52A C53A C64A N5A 175.6(3) . . . . ?
C54A C53A C64A C49A 177.7(3) . . . . ?
C52A C53A C64A C49A -3.4(5) . . . . ?
O3A C49A C64A N5A 1.7(4) . . . . ?
C50A C49A C64A N5A -177.4(3) . . . . ?
O3A C49A C64A C53A -179.1(3) . . . . ?
C50A C49A C64A C53A 1.8(5) . . . . ?
C49A C50A C65A C68A 176.3(4) . . . . ?
C51A C50A C65A C68A -6.5(5) . . . . ?
C49A C50A C65A C66A 55.4(5) . . . . ?
C51A C50A C65A C66A -127.3(4) . . . . ?
C49A C50A C65A C67A -64.2(4) . . . . ?
C51A C50A C65A C67A 113.1(4) . . . . ?
C51A C52A C69A C72A 116.8(4) . . . . ?
C53A C52A C69A C72A -64.2(5) . . . . ?
C51A C52A C69A C70A -118.7(4) . . . . ?
C53A C52A C69A C70A 60.3(5) . . . . ?
C51A C52A C69A C71A -0.9(6) . . . . ?
C53A C52A C69A C71A 178.1(4) . . . . ?
Sm1B O1B C1B C2B -177.5(3) . . . . ?
Sm1B O1B C1B C16B 4.0(5) . . . . ?
O1B C1B C2B C3B 179.5(3) . . . . ?
C16B C1B C2B C3B -2.1(5) . . . . ?
O1B C1B C2B C17B -0.6(5) . . . . ?
C16B C1B C2B C17B 177.9(3) . . . . ?
C1B C2B C3B C4B -0.2(6) . . . . ?
C17B C2B C3B C4B 179.9(4) . . . . ?
C2B C3B C4B C5B 1.3(6) . . . . ?
C2B C3B C4B C21B -179.0(3) . . . . ?
C3B C4B C5B C6B -179.7(4) . . . . ?
C21B C4B C5B C6B 0.6(6) . . . . ?
C3B C4B C5B C16B -0.1(5) . . . . ?
C21B C4B C5B C16B -179.8(3) . . . . ?
C16B C5B C6B C7B 0.2(5) . . . . ?
C4B C5B C6B C7B 179.7(3) . . . . ?
C5B C6B C7B C15B 1.9(5) . . . . ?
C5B C6B C7B C8B -178.9(4) . . . . ?
C6B C7B C8B C9B -179.8(4) . . . . ?
C15B C7B C8B C9B -0.6(6) . . . . ?
C7B C8B C9B C10B 0.3(6) . . . . ?
C8B C9B C10B C11B -179.8(4) . . . . ?
C8B C9B C10B C14B 0.6(6) . . . . ?
C14B C10B C11B C12B -0.6(6) . . . . ?
C9B C10B C11B C12B 179.7(4) . . . . ?
C10B C11B C12B C13B 0.2(7) . . . . ?
C14B N2B C13B C12B -1.4(6) . . . . ?
Sm1B N2B C13B C12B -170.5(3) . . . . ?
C11B C12B C13B N2B 0.8(6) . . . . ?
C13B N2B C14B C10B 1.1(5) . . . . ?
Sm1B N2B C14B C10B 170.8(3) . . . . ?
C13B N2B C14B C15B -178.3(3) . . . . ?
Sm1B N2B C14B C15B -8.6(4) . . . . ?
C11B C10B C14B N2B -0.1(6) . . . . ?
C9B C10B C14B N2B 179.6(4) . . . . ?
C11B C10B C14B C15B 179.3(3) . . . . ?
C9B C10B C14B C15B -1.0(5) . . . . ?
C16B N1B C15B C7B -0.9(5) . . . . ?
Sm1B N1B C15B C7B -171.2(3) . . . . ?
C16B N1B C15B C14B 178.2(3) . . . . ?
Sm1B N1B C15B C14B 7.9(4) . . . . ?
C6B C7B C15B N1B -1.6(5) . . . . ?
C8B C7B C15B N1B 179.2(3) . . . . ?
C6B C7B C15B C14B 179.3(3) . . . . ?
C8B C7B C15B C14B 0.1(5) . . . . ?
N2B C14B C15B N1B 0.9(5) . . . . ?
C10B C14B C15B N1B -178.5(3) . . . . ?
N2B C14B C15B C7B -179.9(3) . . . . ?
C10B C14B C15B C7B 0.7(5) . . . . ?
C15B N1B C16B C5B 3.2(5) . . . . ?
Sm1B N1B C16B C5B 174.0(3) . . . . ?
C15B N1B C16B C1B -177.0(3) . . . . ?
Sm1B N1B C16B C1B -6.2(4) . . . . ?
C6B C5B C16B N1B -2.8(5) . . . . ?
C4B C5B C16B N1B 177.6(3) . . . . ?
C6B C5B C16B C1B 177.4(3) . . . . ?
C4B C5B C16B C1B -2.2(5) . . . . ?
O1B C1B C16B N1B 2.0(5) . . . . ?
C2B C1B C16B N1B -176.5(3) . . . . ?
O1B C1B C16B C5B -178.2(3) . . . . ?
C2B C1B C16B C5B 3.3(5) . . . . ?
C1B C2B C17B C18B -177.3(3) . . . . ?
C3B C2B C17B C18B 2.6(5) . . . . ?
C1B C2B C17B C20B -57.7(5) . . . . ?
C3B C2B C17B C20B 122.2(4) . . . . ?
C1B C2B C17B C19B 63.1(5) . . . . ?
C3B C2B C17B C19B -117.0(4) . . . . ?
C3B C4B C21B C22B -118.4(4) . . . . ?
C5B C4B C21B C22B 61.3(4) . . . . ?
C3B C4B C21B C23B 1.2(5) . . . . ?
C5B C4B C21B C23B -179.1(3) . . . . ?
C3B C4B C21B C24B 118.6(4) . . . . ?
C5B C4B C21B C24B -61.6(5) . . . . ?
Sm1B O2B C25B C26B 168.2(3) . . . . ?
Sm1B O2B C25B C40B -13.2(4) . . . . ?
O2B C25B C26B C27B -176.7(3) . . . . ?
C40B C25B C26B C27B 4.7(5) . . . . ?
O2B C25B C26B C41B 1.8(6) . . . . ?
C40B C25B C26B C41B -176.8(3) . . . . ?
C25B C26B C27B C28B -4.0(6) . . . . ?
C41B C26B C27B C28B 177.6(4) . . . . ?
C26B C27B C28B C29B -1.5(6) . . . . ?
C26B C27B C28B C45B 176.9(4) . . . . ?
C27B C28B C29B C30B -171.5(4) . . . . ?
C45B C28B C29B C30B 10.1(6) . . . . ?
C27B C28B C29B C40B 5.9(5) . . . . ?
C45B C28B C29B C40B -172.4(3) . . . . ?
C40B C29B C30B C31B 0.6(6) . . . . ?
C28B C29B C30B C31B 178.0(4) . . . . ?
C29B C30B C31B C39B 5.3(6) . . . . ?
C29B C30B C31B C32B -172.1(4) . . . . ?
C30B C31B C32B C33B 178.7(5) . . . . ?
C39B C31B C32B C33B 1.2(7) . . . . ?
C31B C32B C33B C34B 4.1(7) . . . . ?
C32B C33B C34B C38B -3.1(7) . . . . ?
C32B C33B C34B C35B 175.8(4) . . . . ?
C38B C34B C35B C36B 1.7(6) . . . . ?
C33B C34B C35B C36B -177.2(4) . . . . ?
C34B C35B C36B C37B 0.3(6) . . . . ?
C38B N4B C37B C36B 0.1(6) . . . . ?
Sm1B N4B C37B C36B -167.3(3) . . . . ?
C35B C36B C37B N4B -1.3(6) . . . . ?
C37B N4B C38B C34B 2.1(5) . . . . ?
Sm1B N4B C38B C34B 170.7(3) . . . . ?
C37B N4B C38B C39B -178.7(3) . . . . ?
Sm1B N4B C38B C39B -10.0(4) . . . . ?
C35B C34B C38B N4B -3.0(6) . . . . ?
C33B C34B C38B N4B 175.9(4) . . . . ?
C35B C34B C38B C39B 177.8(4) . . . . ?
C33B C34B C38B C39B -3.3(6) . . . . ?
C40B N3B C39B C31B 1.4(5) . . . . ?
Sm1B N3B C39B C31B 175.8(3) . . . . ?
C40B N3B C39B C38B -179.9(3) . . . . ?
Sm1B N3B C39B C38B -5.6(5) . . . . ?
C30B C31B C39B N3B -6.5(6) . . . . ?
C32B C31B C39B N3B 171.1(4) . . . . ?
C30B C31B C39B C38B 174.9(4) . . . . ?
C32B C31B C39B C38B -7.6(6) . . . . ?
N4B C38B C39B N3B 10.6(5) . . . . ?
C34B C38B C39B N3B -170.1(3) . . . . ?
N4B C38B C39B C31B -170.7(4) . . . . ?
C34B C38B C39B C31B 8.6(6) . . . . ?
C39B N3B C40B C29B 5.1(5) . . . . ?
Sm1B N3B C40B C29B -169.6(3) . . . . ?
C39B N3B C40B C25B -173.4(3) . . . . ?
Sm1B N3B C40B C25B 11.8(4) . . . . ?
C30B C29B C40B N3B -6.0(5) . . . . ?
C28B C29B C40B N3B 176.3(3) . . . . ?
C30B C29B C40B C25B 172.4(4) . . . . ?
C28B C29B C40B C25B -5.3(5) . . . . ?
O2B C25B C40B N3B -0.5(5) . . . . ?
C26B C25B C40B N3B 178.2(3) . . . . ?
O2B C25B C40B C29B -179.0(3) . . . . ?
C26B C25B C40B C29B -0.3(5) . . . . ?
C25B C26B C41B C43B 176.5(3) . . . . ?
C27B C26B C41B C43B -5.1(5) . . . . ?
C25B C26B C41B C44B -62.9(4) . . . . ?
C27B C26B C41B C44B 115.5(4) . . . . ?
C25B C26B C41B C42B 57.5(4) . . . . ?
C27B C26B C41B C42B -124.1(4) . . . . ?
C27B C28B C45B C47B 114.3(4) . . . . ?
C29B C28B C45B C47B -67.4(5) . . . . ?
C27B C28B C45B C46B -4.7(5) . . . . ?
C29B C28B C45B C46B 173.6(4) . . . . ?
C27B C28B C45B C48B -122.3(4) . . . . ?
C29B C28B C45B C48B 56.0(5) . . . . ?
Sm1B O3B C49B C50B 172.6(3) . . . . ?
Sm1B O3B C49B C64B -7.5(4) . . . . ?
O3B C49B C50B C51B 176.3(3) . . . . ?
C64B C49B C50B C51B -3.6(5) . . . . ?
O3B C49B C50B C65B -1.9(5) . . . . ?
C64B C49B C50B C65B 178.2(3) . . . . ?
C49B C50B C51B C52B 1.9(6) . . . . ?
C65B C50B C51B C52B -179.9(4) . . . . ?
C50B C51B C52B C53B 0.2(6) . . . . ?
C50B C51B C52B C69B -179.0(4) . . . . ?
C51B C52B C53B C54B -178.6(4) . . . . ?
C69B C52B C53B C54B 0.7(6) . . . . ?
C51B C52B C53B C64B -0.5(5) . . . . ?
C69B C52B C53B C64B 178.7(4) . . . . ?
C64B C53B C54B C55B 1.1(5) . . . . ?
C52B C53B C54B C55B 179.2(4) . . . . ?
C53B C54B C55B C63B 0.9(5) . . . . ?
C53B C54B C55B C56B -178.0(3) . . . . ?
C54B C55B C56B C57B 178.5(4) . . . . ?
C63B C55B C56B C57B -0.5(5) . . . . ?
C55B C56B C57B C58B 1.6(6) . . . . ?
C56B C57B C58B C59B 179.3(4) . . . . ?
C56B C57B C58B C62B -1.0(5) . . . . ?
C62B C58B C59B C60B 0.1(5) . . . . ?
C57B C58B C59B C60B 179.8(4) . . . . ?
C58B C59B C60B C61B -0.1(6) . . . . ?
C62B N6B C61B C60B -0.9(5) . . . . ?
Sm1B N6B C61B C60B -175.2(3) . . . . ?
C59B C60B C61B N6B 0.5(6) . . . . ?
C61B N6B C62B C58B 1.0(5) . . . . ?
Sm1B N6B C62B C58B 175.4(2) . . . . ?
C61B N6B C62B C63B -178.6(3) . . . . ?
Sm1B N6B C62B C63B -4.2(4) . . . . ?
C59B C58B C62B N6B -0.6(5) . . . . ?
C57B C58B C62B N6B 179.7(3) . . . . ?
C59B C58B C62B C63B 179.0(3) . . . . ?
C57B C58B C62B C63B -0.7(5) . . . . ?
C64B N5B C63B C55B 0.8(5) . . . . ?
Sm1B N5B C63B C55B -178.7(2) . . . . ?
C64B N5B C63B C62B 179.1(3) . . . . ?
Sm1B N5B C63B C62B -0.5(4) . . . . ?
C54B C55B C63B N5B -2.0(5) . . . . ?
C56B C55B C63B N5B 177.0(3) . . . . ?
C54B C55B C63B C62B 179.8(3) . . . . ?
C56B C55B C63B C62B -1.2(5) . . . . ?
N6B C62B C63B N5B 3.2(5) . . . . ?
C58B C62B C63B N5B -176.5(3) . . . . ?
N6B C62B C63B C55B -178.6(3) . . . . ?
C58B C62B C63B C55B 1.8(5) . . . . ?
C63B N5B C64B C53B 1.5(5) . . . . ?
Sm1B N5B C64B C53B -179.0(2) . . . . ?
C63B N5B C64B C49B -177.9(3) . . . . ?
Sm1B N5B C64B C49B 1.7(3) . . . . ?
C54B C53B C64B N5B -2.4(5) . . . . ?
C52B C53B C64B N5B 179.3(3) . . . . ?
C54B C53B C64B C49B 176.9(3) . . . . ?
C52B C53B C64B C49B -1.3(5) . . . . ?
O3B C49B C64B N5B 2.9(4) . . . . ?
C50B C49B C64B N5B -177.2(3) . . . . ?
O3B C49B C64B C53B -176.5(3) . . . . ?
C50B C49B C64B C53B 3.4(5) . . . . ?
C49B C50B C65B C66B 64.2(5) . . . . ?
C51B C50B C65B C66B -113.9(4) . . . . ?
C49B C50B C65B C68B -56.3(5) . . . . ?
C51B C50B C65B C68B 125.6(4) . . . . ?
C49B C50B C65B C67B -175.7(4) . . . . ?
C51B C50B C65B C67B 6.1(5) . . . . ?
C51B C52B C69B C70B -118.7(4) . . . . ?
C53B C52B C69B C70B 62.0(5) . . . . ?
C51B C52B C69B C71B 116.9(4) . . . . ?
C53B C52B C69B C71B -62.3(5) . . . . ?
C51B C52B C69B C72B -0.9(6) . . . . ?
C53B C52B C69B C72B 179.9(4) . . . . ?

_refine_diff_density_max         1.974
_refine_diff_density_min         -2.854
_refine_diff_density_rms         0.132



####################################################################### 
# 
# 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_eronn3
_database_code_depnum_ccdc_archive 'CCDC 2207802'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;IOMC RAS
Russia
;
_audit_update_record             
;
2023-03-30 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H75 Er N6 O3, 1.98(C6 H14)'
_chemical_formula_sum            'C83.88 H102.72 Er N6 O3'
_chemical_formula_weight         1410.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   17.9742(3)
_cell_length_b                   20.4799(3)
_cell_length_c                   20.6115(3)
_cell_angle_alpha                87.7460(10)
_cell_angle_beta                 84.1660(10)
_cell_angle_gamma                74.7520(10)
_cell_volume                     7281.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    79997
_cell_measurement_theta_min      2.05
_cell_measurement_theta_max      26.99

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             2960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.205
_shelx_estimated_absorpt_T_min   0.761
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus source'
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            405557
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.066
_diffrn_reflns_theta_max         28.635
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             37352
_reflns_number_gt                29223
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       APEX4
_computing_cell_refinement       'CrysAlis Pro 41.121a'
_computing_data_reduction        'CrysAlis Pro 41.121a'
_computing_structure_solution    'CrysAlis Pro 41.121a'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    'Mercury 2022.3.0'
_computing_publication_material  'Mercury 2022.3.0'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+6.3783P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         37352
_refine_ls_number_parameters     1555
_refine_ls_number_restraints     1810
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.0938
_refine_ls_wR_factor_gt          0.0865
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1A Er 0.69932(2) 0.63575(2) 0.95970(2) 0.02064(3) Uani 1 1 d . . . . .
O1A O 0.59718(10) 0.72316(9) 0.93534(9) 0.0265(4) Uani 1 1 d . . . . .
O2A O 0.77791(10) 0.64121(10) 0.86752(9) 0.0252(4) Uani 1 1 d . . . . .
O3A O 0.75674(10) 0.52327(9) 0.94329(9) 0.0245(4) Uani 1 1 d . . . . .
N1A N 0.72781(12) 0.74894(11) 0.95001(10) 0.0225(4) Uani 1 1 d . . . . .
N2A N 0.83226(13) 0.64136(12) 0.99608(11) 0.0258(5) Uani 1 1 d . . . . .
N3A N 0.65844(12) 0.59353(11) 0.86161(10) 0.0220(4) Uani 1 1 d . . . . .
N4A N 0.57047(12) 0.60041(11) 0.97665(11) 0.0231(5) Uani 1 1 d . . . . .
N5A N 0.71750(12) 0.56002(11) 1.06302(10) 0.0229(4) Uani 1 1 d . . . . .
N6A N 0.65024(13) 0.69360(12) 1.07702(11) 0.0262(5) Uani 1 1 d . . . . .
C1A C 0.59995(15) 0.78554(14) 0.92289(13) 0.0249(5) Uani 1 1 d . . . . .
C2A C 0.53816(16) 0.83772(14) 0.90527(13) 0.0281(6) Uani 1 1 d . . . . .
C3A C 0.55087(17) 0.90287(14) 0.89382(13) 0.0305(6) Uani 1 1 d . . . . .
H3AA H 0.507603 0.938116 0.883040 0.037 Uiso 1 1 calc R U . . .
C4A C 0.61967(17) 0.92044(14) 0.89670(14) 0.0303(6) Uani 1 1 d . . . . .
C5A C 0.68495(17) 0.86719(14) 0.91355(13) 0.0283(6) Uani 1 1 d . . . . .
C6A C 0.76173(17) 0.87091(15) 0.91497(13) 0.0299(6) Uani 1 1 d . . . . .
H6AA H 0.774442 0.912104 0.902488 0.036 Uiso 1 1 calc R U . . .
C7A C 0.81987(17) 0.81588(15) 0.93417(13) 0.0297(6) Uani 1 1 d . . . . .
C8A C 0.89938(17) 0.81753(16) 0.93607(15) 0.0344(7) Uani 1 1 d . . . . .
H8AA H 0.914388 0.857466 0.922513 0.041 Uiso 1 1 calc R U . . .
C9A C 0.95289(17) 0.76324(16) 0.95683(15) 0.0361(7) Uani 1 1 d . . . . .
H9AA H 1.004916 0.765637 0.957151 0.043 Uiso 1 1 calc R U . . .
C10A C 0.93264(16) 0.70164(16) 0.97852(14) 0.0307(6) Uani 1 1 d . . . . .
C11A C 0.98634(16) 0.64481(16) 1.00108(14) 0.0332(7) Uani 1 1 d . . . . .
H11A H 1.038941 0.645141 1.002255 0.040 Uiso 1 1 calc R U . . .
C12A C 0.96191(16) 0.58860(16) 1.02148(15) 0.0329(6) Uani 1 1 d . . . . .
H12A H 0.997182 0.549967 1.037987 0.040 Uiso 1 1 calc R U . . .
C13A C 0.88453(15) 0.58873(15) 1.01772(14) 0.0283(6) Uani 1 1 d . . . . .
H13A H 0.868704 0.549191 1.031349 0.034 Uiso 1 1 calc R U . . .
C14A C 0.85593(15) 0.69787(14) 0.97697(13) 0.0255(6) Uani 1 1 d . . . . .
C15A C 0.79909(16) 0.75531(14) 0.95375(13) 0.0256(6) Uani 1 1 d . . . . .
C16A C 0.67281(15) 0.80176(14) 0.92875(12) 0.0247(5) Uani 1 1 d . . . . .
C17A C 0.45938(16) 0.82326(15) 0.89900(15) 0.0326(6) Uani 1 1 d . . . . .
C18A C 0.39835(18) 0.88633(16) 0.87772(17) 0.0405(7) Uani 1 1 d . . . . .
H18A H 0.390514 0.922055 0.909915 0.061 Uiso 1 1 calc R U . . .
H18B H 0.349337 0.874678 0.874623 0.061 Uiso 1 1 calc R U . . .
H18C H 0.416368 0.902386 0.835096 0.061 Uiso 1 1 calc R U . . .
C19A C 0.42816(18) 0.79754(17) 0.96394(16) 0.0386(7) Uani 1 1 d . . . . .
H19A H 0.419324 0.832655 0.996896 0.058 Uiso 1 1 calc R U . . .
H19B H 0.465875 0.756857 0.977906 0.058 Uiso 1 1 calc R U . . .
H19C H 0.379224 0.786594 0.958687 0.058 Uiso 1 1 calc R U . . .
C20A C 0.46956(18) 0.76918(16) 0.84615(15) 0.0368(7) Uani 1 1 d . . . . .
H20A H 0.508146 0.728059 0.857954 0.055 Uiso 1 1 calc R U . . .
H20B H 0.487036 0.786629 0.803998 0.055 Uiso 1 1 calc R U . . .
H20C H 0.419953 0.758610 0.843040 0.055 Uiso 1 1 calc R U . . .
C21A C 0.62444(19) 0.99416(15) 0.88283(15) 0.0352(7) Uani 1 1 d . . . . .
C22A C 0.6773(2) 0.99855(16) 0.81975(15) 0.0413(8) Uani 1 1 d . . . . .
H22A H 0.656474 0.982835 0.782899 0.062 Uiso 1 1 calc R U . . .
H22B H 0.729576 0.970019 0.824514 0.062 Uiso 1 1 calc R U . . .
H22C H 0.679264 1.045579 0.811818 0.062 Uiso 1 1 calc R U . . .
C23A C 0.6526(2) 1.02271(16) 0.94126(15) 0.0395(7) Uani 1 1 d . . . . .
H23A H 0.615889 1.022993 0.979849 0.059 Uiso 1 1 calc R U . . .
H23B H 0.656155 1.068994 0.930998 0.059 Uiso 1 1 calc R U . . .
H23C H 0.703761 0.994252 0.950024 0.059 Uiso 1 1 calc R U . . .
C24A C 0.5449(2) 1.04241(16) 0.87315(17) 0.0440(8) Uani 1 1 d . . . . .
H24A H 0.524413 1.028250 0.835314 0.066 Uiso 1 1 calc R U . . .
H24B H 0.550346 1.088568 0.865784 0.066 Uiso 1 1 calc R U . . .
H24C H 0.509248 1.041201 0.912166 0.066 Uiso 1 1 calc R U . . .
C25A C 0.77777(15) 0.60765(14) 0.81505(13) 0.0251(5) Uani 1 1 d . . . . .
C26A C 0.83736(16) 0.59374(15) 0.76398(13) 0.0262(6) Uani 1 1 d . . . . .
C27A C 0.82841(16) 0.55525(15) 0.71140(13) 0.0305(6) Uani 1 1 d . . . . .
H27A H 0.869903 0.545834 0.677813 0.037 Uiso 1 1 calc R U . . .
C28A C 0.76614(16) 0.52972(15) 0.70327(13) 0.0292(6) Uani 1 1 d . . . . .
C29A C 0.70289(16) 0.54415(14) 0.75386(13) 0.0265(6) Uani 1 1 d . . . . .
C30A C 0.63243(16) 0.52567(14) 0.75595(13) 0.0267(6) Uani 1 1 d . . . . .
H30A H 0.622401 0.503063 0.719734 0.032 Uiso 1 1 calc R U . . .
C31A C 0.57735(16) 0.53947(14) 0.80921(13) 0.0270(6) Uani 1 1 d . . . . .
C32A C 0.50407(16) 0.52275(16) 0.81328(14) 0.0322(6) Uani 1 1 d . . . . .
H32A H 0.490986 0.502000 0.777182 0.039 Uiso 1 1 calc R U . . .
C33A C 0.45356(16) 0.53584(16) 0.86714(15) 0.0335(7) Uani 1 1 d . . . . .
H33A H 0.404682 0.526101 0.867451 0.040 Uiso 1 1 calc R U . . .
C34A C 0.47242(15) 0.56444(15) 0.92446(14) 0.0275(6) Uani 1 1 d . . . . .
C35A C 0.42391(16) 0.57530(15) 0.98288(15) 0.0326(6) Uani 1 1 d . . . . .
H35A H 0.373995 0.567253 0.985477 0.039 Uiso 1 1 calc R U . . .
C36A C 0.44938(16) 0.59772(16) 1.03633(15) 0.0325(6) Uani 1 1 d . . . . .
H36A H 0.417068 0.605762 1.076182 0.039 Uiso 1 1 calc R U . . .
C37A C 0.52287(15) 0.60850(14) 1.03148(14) 0.0279(6) Uani 1 1 d . . . . .
H37A H 0.540247 0.622428 1.069355 0.034 Uiso 1 1 calc R U . . .
C38A C 0.54468(15) 0.57971(13) 0.92318(13) 0.0244(5) Uani 1 1 d . . . . .
C39A C 0.59534(14) 0.57166(13) 0.86331(12) 0.0220(5) Uani 1 1 d . . . . .
C40A C 0.71161(15) 0.58138(14) 0.80932(13) 0.0242(5) Uani 1 1 d . . . . .
C41A C 0.91168(16) 0.61671(17) 0.76827(14) 0.0340(7) Uani 1 1 d . . . . .
C42A C 0.89137(19) 0.69387(17) 0.77490(16) 0.0409(8) Uani 1 1 d . . . . .
H42A H 0.869779 0.715443 0.735225 0.061 Uiso 1 1 calc R U . . .
H42B H 0.938251 0.707826 0.781191 0.061 Uiso 1 1 calc R U . . .
H42C H 0.853104 0.707639 0.812511 0.061 Uiso 1 1 calc R U . . .
C43A C 0.96940(18) 0.59774(19) 0.70701(16) 0.0449(8) Uani 1 1 d . . . . .
H43A H 0.945014 0.619421 0.668486 0.067 Uiso 1 1 calc R U . . .
H43B H 0.984151 0.548503 0.701903 0.067 Uiso 1 1 calc R U . . .
H43C H 1.015669 0.613266 0.711749 0.067 Uiso 1 1 calc R U . . .
C44A C 0.95203(17) 0.58206(18) 0.82769(15) 0.0388(7) Uani 1 1 d . . . . .
H44A H 0.915937 0.592394 0.867127 0.058 Uiso 1 1 calc R U . . .
H44B H 0.997524 0.598756 0.832337 0.058 Uiso 1 1 calc R U . . .
H44C H 0.968297 0.532983 0.821426 0.058 Uiso 1 1 calc R U . . .
C45A C 0.76627(17) 0.48526(17) 0.64422(14) 0.0331(7) Uani 1 1 d . . . . .
C46A C 0.70187(18) 0.51886(18) 0.60064(15) 0.0401(8) Uani 1 1 d . . . . .
H46A H 0.703214 0.489004 0.564283 0.060 Uiso 1 1 calc R U . . .
H46B H 0.709930 0.562049 0.583522 0.060 Uiso 1 1 calc R U . . .
H46C H 0.651420 0.526928 0.626326 0.060 Uiso 1 1 calc R U . . .
C47A C 0.84287(18) 0.47412(17) 0.59997(14) 0.0376(7) Uani 1 1 d . . . . .
H47A H 0.840798 0.446899 0.562462 0.056 Uiso 1 1 calc R U . . .
H47B H 0.886022 0.450365 0.624703 0.056 Uiso 1 1 calc R U . . .
H47C H 0.850512 0.517996 0.584605 0.056 Uiso 1 1 calc R U . . .
C48A C 0.7604(2) 0.41389(17) 0.66728(16) 0.0409(8) Uani 1 1 d . . . . .
H48A H 0.761111 0.386357 0.629287 0.061 Uiso 1 1 calc R U . . .
H48B H 0.712027 0.417634 0.695185 0.061 Uiso 1 1 calc R U . . .
H48C H 0.804472 0.392415 0.691985 0.061 Uiso 1 1 calc R U . . .
C49A C 0.76817(14) 0.47456(13) 0.98629(12) 0.0219(5) Uani 1 1 d . . . . .
C50A C 0.79810(14) 0.40565(14) 0.97257(13) 0.0236(5) Uani 1 1 d . . . . .
C51A C 0.80342(14) 0.35884(14) 1.02530(14) 0.0260(6) Uani 1 1 d . . . . .
H51A H 0.821060 0.312306 1.014426 0.031 Uiso 1 1 calc R U . . .
C52A C 0.78591(15) 0.37319(14) 1.09054(13) 0.0256(5) Uani 1 1 d . . . . .
C53A C 0.75978(15) 0.44394(14) 1.10684(13) 0.0257(5) Uani 1 1 d . . . . .
C54A C 0.74359(15) 0.47171(14) 1.16955(13) 0.0264(6) Uani 1 1 d . . . . .
H54A H 0.753121 0.442321 1.206324 0.032 Uiso 1 1 calc R U . . .
C55A C 0.71421(16) 0.54052(14) 1.17950(13) 0.0269(6) Uani 1 1 d . . . . .
C56A C 0.69604(18) 0.57075(16) 1.24340(14) 0.0344(7) Uani 1 1 d . . . . .
H56A H 0.706019 0.542704 1.281020 0.041 Uiso 1 1 calc R U . . .
C57A C 0.66543(18) 0.63747(16) 1.25059(14) 0.0340(7) Uani 1 1 d . . . . .
H57A H 0.654774 0.655735 1.293220 0.041 Uiso 1 1 calc R U . . .
C58A C 0.64830(17) 0.68213(15) 1.19531(13) 0.0296(6) Uani 1 1 d . . . . .
C59A C 0.61518(18) 0.75198(15) 1.20072(14) 0.0343(7) Uani 1 1 d . . . . .
H59A H 0.604041 0.772493 1.242365 0.041 Uiso 1 1 calc R U . . .
C60A C 0.59910(19) 0.79019(16) 1.14589(15) 0.0380(7) Uani 1 1 d . . . . .
H60A H 0.576246 0.837517 1.149054 0.046 Uiso 1 1 calc R U . . .
C61A C 0.61640(17) 0.75941(15) 1.08479(14) 0.0329(6) Uani 1 1 d . . . . .
H61A H 0.603444 0.786656 1.047132 0.040 Uiso 1 1 calc R U . . .
C62A C 0.66555(15) 0.65545(14) 1.13180(13) 0.0250(5) Uani 1 1 d . . . . .
C63A C 0.70000(15) 0.58343(14) 1.12371(13) 0.0238(5) Uani 1 1 d . . . . .
C64A C 0.74790(14) 0.49248(13) 1.05419(13) 0.0225(5) Uani 1 1 d . . . . .
C65A C 0.81893(15) 0.38208(14) 0.90110(13) 0.0260(6) Uani 1 1 d . . . . .
C66A C 0.87163(16) 0.42210(15) 0.86369(14) 0.0296(6) Uani 1 1 d . . . . .
H66A H 0.847075 0.470715 0.867627 0.044 Uiso 1 1 calc R U . . .
H66B H 0.879632 0.409721 0.817579 0.044 Uiso 1 1 calc R U . . .
H66C H 0.921688 0.411337 0.882083 0.044 Uiso 1 1 calc R U . . .
C67A C 0.74291(16) 0.39447(16) 0.86835(14) 0.0334(7) Uani 1 1 d . . . . .
H67A H 0.710917 0.366458 0.890011 0.050 Uiso 1 1 calc R U . . .
H67B H 0.754836 0.382511 0.822196 0.050 Uiso 1 1 calc R U . . .
H67C H 0.714674 0.442333 0.872051 0.050 Uiso 1 1 calc R U . . .
C68A C 0.86071(17) 0.30630(14) 0.89601(14) 0.0323(6) Uani 1 1 d . . . . .
H68A H 0.827110 0.279603 0.917513 0.049 Uiso 1 1 calc R U . . .
H68B H 0.908797 0.297148 0.917318 0.049 Uiso 1 1 calc R U . . .
H68C H 0.872841 0.293893 0.849974 0.049 Uiso 1 1 calc R U . . .
C69A C 0.79143(18) 0.31640(15) 1.14260(15) 0.0342(7) Uani 1 1 d . . . . .
C70A C 0.8556(2) 0.31485(18) 1.18720(17) 0.0464(8) Uani 1 1 d . . . . .
H70A H 0.905733 0.306215 1.161010 0.070 Uiso 1 1 calc R U . . .
H70B H 0.856795 0.278820 1.220125 0.070 Uiso 1 1 calc R U . . .
H70C H 0.845020 0.358517 1.208878 0.070 Uiso 1 1 calc R U . . .
C71A C 0.8107(2) 0.24600(16) 1.11132(17) 0.0432(8) Uani 1 1 d . . . . .
H71A H 0.860623 0.237853 1.084867 0.065 Uiso 1 1 calc R U . . .
H71B H 0.770121 0.244222 1.083537 0.065 Uiso 1 1 calc R U . . .
H71C H 0.813441 0.211207 1.145668 0.065 Uiso 1 1 calc R U . . .
C72A C 0.71201(19) 0.32415(16) 1.18289(16) 0.0395(7) Uani 1 1 d . . . . .
H72A H 0.697676 0.367098 1.206246 0.059 Uiso 1 1 calc R U . . .
H72B H 0.715595 0.286576 1.214367 0.059 Uiso 1 1 calc R U . . .
H72C H 0.672544 0.323693 1.153545 0.059 Uiso 1 1 calc R U . . .
Er1B Er 0.68736(2) 0.77770(2) 0.45867(2) 0.02206(3) Uani 1 1 d . . . . .
O1B O 0.58293(10) 0.74056(9) 0.43889(9) 0.0258(4) Uani 1 1 d . . . . .
O2B O 0.76001(10) 0.73709(9) 0.36562(9) 0.0251(4) Uani 1 1 d . . . . .
O3B O 0.75120(11) 0.86000(10) 0.43647(9) 0.0297(4) Uani 1 1 d . . . . .
N1B N 0.71244(12) 0.65156(11) 0.45384(10) 0.0230(4) Uani 1 1 d . . . . .
N2B N 0.82222(13) 0.70564(12) 0.49184(12) 0.0289(5) Uani 1 1 d . . . . .
N3B N 0.64682(12) 0.84500(11) 0.35993(11) 0.0246(5) Uani 1 1 d . . . . .
N4B N 0.55988(13) 0.87356(11) 0.47509(11) 0.0266(5) Uani 1 1 d . . . . .
N5B N 0.71604(13) 0.83693(11) 0.55834(11) 0.0257(5) Uani 1 1 d . . . . .
N6B N 0.63568(13) 0.74223(11) 0.57882(11) 0.0271(5) Uani 1 1 d . . . . .
C1B C 0.58436(15) 0.67782(14) 0.42773(12) 0.0238(5) Uani 1 1 d . . . . .
C2B C 0.52211(16) 0.65629(15) 0.40796(13) 0.0269(6) Uani 1 1 d . . . . .
C3B C 0.53225(17) 0.58586(15) 0.40083(13) 0.0298(6) Uani 1 1 d . . . . .
H3BA H 0.488332 0.571981 0.390813 0.036 Uiso 1 1 calc R U . . .
C4B C 0.59954(16) 0.53520(14) 0.40696(13) 0.0276(6) Uani 1 1 d . . . . .
C5B C 0.66611(16) 0.55667(14) 0.42042(12) 0.0251(5) Uani 1 1 d . . . . .
C6B C 0.74354(16) 0.51660(14) 0.41754(12) 0.0264(6) Uani 1 1 d . . . . .
H6BA H 0.754880 0.470479 0.405484 0.032 Uiso 1 1 calc R U . . .
C7B C 0.80308(16) 0.54315(14) 0.43190(13) 0.0252(5) Uani 1 1 d . . . . .
C8B C 0.88340(16) 0.50553(14) 0.42513(13) 0.0287(6) Uani 1 1 d . . . . .
H8BA H 0.897259 0.460758 0.408851 0.034 Uiso 1 1 calc R U . . .
C9B C 0.93931(16) 0.53326(14) 0.44168(14) 0.0302(6) Uani 1 1 d . . . . .
H9BA H 0.991783 0.507367 0.436820 0.036 Uiso 1 1 calc R U . . .
C10B C 0.92133(16) 0.60096(15) 0.46648(13) 0.0285(6) Uani 1 1 d . . . . .
C11B C 0.97784(17) 0.63075(16) 0.48519(16) 0.0368(7) Uani 1 1 d . . . . .
H11B H 1.030684 0.605879 0.483085 0.044 Uiso 1 1 calc R U . . .
C12B C 0.95557(18) 0.69618(17) 0.50649(18) 0.0425(8) Uani 1 1 d . . . . .
H12B H 0.992847 0.717117 0.519589 0.051 Uiso 1 1 calc R U . . .
C13B C 0.87747(17) 0.73189(16) 0.50879(16) 0.0376(7) Uani 1 1 d . . . . .
H13B H 0.863185 0.777353 0.523267 0.045 Uiso 1 1 calc R U . . .
C14B C 0.84366(15) 0.64052(14) 0.47200(13) 0.0254(6) Uani 1 1 d . . . . .
C15B C 0.78419(15) 0.61141(14) 0.45312(12) 0.0242(5) Uani 1 1 d . . . . .
C16B C 0.65555(15) 0.62649(14) 0.43481(12) 0.0238(5) Uani 1 1 d . . . . .
C17B C 0.44688(17) 0.70914(16) 0.39444(15) 0.0323(6) Uani 1 1 d . . . . .
C18B C 0.38583(18) 0.67677(17) 0.37197(17) 0.0405(7) Uani 1 1 d . . . . .
H18D H 0.371588 0.646877 0.406586 0.061 Uiso 1 1 calc R U . . .
H18E H 0.407265 0.650442 0.332568 0.061 Uiso 1 1 calc R U . . .
H18F H 0.339758 0.712390 0.362451 0.061 Uiso 1 1 calc R U . . .
C19B C 0.46545(19) 0.75675(17) 0.33875(16) 0.0398(7) Uani 1 1 d . . . . .
H19D H 0.485598 0.730533 0.299073 0.060 Uiso 1 1 calc R U . . .
H19E H 0.504375 0.778366 0.351257 0.060 Uiso 1 1 calc R U . . .
H19F H 0.418155 0.791581 0.330582 0.060 Uiso 1 1 calc R U . . .
C20B C 0.41189(17) 0.75086(16) 0.45571(15) 0.0369(7) Uani 1 1 d . . . . .
H20D H 0.401226 0.720588 0.491412 0.055 Uiso 1 1 calc R U . . .
H20E H 0.363530 0.783709 0.446467 0.055 Uiso 1 1 calc R U . . .
H20F H 0.448582 0.774880 0.468331 0.055 Uiso 1 1 calc R U . . .
C21B C 0.60121(18) 0.45958(15) 0.40180(14) 0.0331(6) Uani 1 1 d . . . . .
C22B C 0.6361(2) 0.41853(16) 0.46064(15) 0.0388(7) Uani 1 1 d . . . . .
H22D H 0.689626 0.421072 0.461663 0.058 Uiso 1 1 calc R U . . .
H22E H 0.635285 0.371183 0.456779 0.058 Uiso 1 1 calc R U . . .
H22F H 0.605497 0.437205 0.500959 0.058 Uiso 1 1 calc R U . . .
C23B C 0.5194(2) 0.45010(18) 0.40193(18) 0.0458(8) Uani 1 1 d . . . . .
H23D H 0.496311 0.471468 0.362743 0.069 Uiso 1 1 calc R U . . .
H23E H 0.487385 0.471115 0.440794 0.069 Uiso 1 1 calc R U . . .
H23F H 0.522054 0.401669 0.402350 0.069 Uiso 1 1 calc R U . . .
C24B C 0.6467(2) 0.42820(16) 0.33805(15) 0.0381(7) Uani 1 1 d . . . . .
H24D H 0.623628 0.453820 0.300640 0.057 Uiso 1 1 calc R U . . .
H24E H 0.644514 0.381038 0.335702 0.057 Uiso 1 1 calc R U . . .
H24F H 0.700771 0.429793 0.337314 0.057 Uiso 1 1 calc R U . . .
C25B C 0.76069(15) 0.77283(14) 0.31188(13) 0.0257(6) Uani 1 1 d . . . . .
C26B C 0.81746(16) 0.75790(15) 0.25910(14) 0.0307(6) Uani 1 1 d . . . . .
C27B C 0.81133(17) 0.80415(15) 0.20601(14) 0.0337(7) Uani 1 1 d . . . . .
H27B H 0.851217 0.793468 0.171182 0.040 Uiso 1 1 calc R U . . .
C28B C 0.75414(17) 0.86291(15) 0.19904(14) 0.0318(6) Uani 1 1 d . . . . .
C29B C 0.69255(16) 0.87825(14) 0.25048(13) 0.0277(6) Uani 1 1 d . . . . .
C30B C 0.62471(16) 0.93249(15) 0.25307(14) 0.0305(6) Uani 1 1 d . . . . .
H30B H 0.616228 0.962673 0.216762 0.037 Uiso 1 1 calc R U . . .
C31B C 0.57024(16) 0.94300(14) 0.30684(14) 0.0288(6) Uani 1 1 d . . . . .
C32B C 0.49841(17) 0.99576(15) 0.31081(15) 0.0333(6) Uani 1 1 d . . . . .
H32B H 0.486574 1.025937 0.274879 0.040 Uiso 1 1 calc R U . . .
C33B C 0.44807(17) 1.00269(15) 0.36475(15) 0.0348(7) Uani 1 1 d . . . . .
H33B H 0.400081 1.036166 0.364905 0.042 Uiso 1 1 calc R U . . .
C34B C 0.46457(16) 0.96096(14) 0.42233(15) 0.0299(6) Uani 1 1 d . . . . .
C35B C 0.41578(16) 0.96920(15) 0.48077(15) 0.0332(6) Uani 1 1 d . . . . .
H35B H 0.366708 1.001358 0.483086 0.040 Uiso 1 1 calc R U . . .
C36B C 0.43922(17) 0.93077(15) 0.53420(15) 0.0349(7) Uani 1 1 d . . . . .
H36B H 0.406497 0.935750 0.573881 0.042 Uiso 1 1 calc R U . . .
C37B C 0.51197(16) 0.88390(15) 0.53003(14) 0.0307(6) Uani 1 1 d . . . . .
H37B H 0.528065 0.858281 0.567907 0.037 Uiso 1 1 calc R U . . .
C38B C 0.53531(15) 0.91095(14) 0.42161(14) 0.0259(6) Uani 1 1 d . . . . .
C39B C 0.58574(15) 0.89861(14) 0.36151(13) 0.0255(5) Uani 1 1 d . . . . .
C40B C 0.69838(15) 0.83340(14) 0.30616(13) 0.0250(5) Uani 1 1 d . . . . .
C41B C 0.88741(17) 0.69550(16) 0.26102(15) 0.0382(7) Uani 1 1 d . . . . .
C42B C 0.93469(18) 0.70450(18) 0.31721(18) 0.0467(8) Uani 1 1 d . . . . .
H42D H 0.901168 0.710778 0.358278 0.070 Uiso 1 1 calc R U . . .
H42E H 0.954935 0.744265 0.308167 0.070 Uiso 1 1 calc R U . . .
H42F H 0.977905 0.664159 0.320740 0.070 Uiso 1 1 calc R U . . .
C43B C 0.8603(2) 0.63092(16) 0.27217(17) 0.0446(8) Uani 1 1 d . . . . .
H43D H 0.835799 0.622733 0.234031 0.067 Uiso 1 1 calc R U . . .
H43E H 0.822901 0.635986 0.310859 0.067 Uiso 1 1 calc R U . . .
H43F H 0.904956 0.592592 0.278767 0.067 Uiso 1 1 calc R U . . .
C44B C 0.9408(2) 0.6874(2) 0.1973(2) 0.0651(12) Uani 1 1 d . . . . .
H44D H 0.910843 0.685015 0.160668 0.098 Uiso 1 1 calc R U . . .
H44E H 0.982485 0.645701 0.199514 0.098 Uiso 1 1 calc R U . . .
H44F H 0.963069 0.726249 0.190939 0.098 Uiso 1 1 calc R U . . .
C45B C 0.76032(19) 0.91038(17) 0.13956(15) 0.0388(7) Uani 1 1 d . . . . .
C46B C 0.76278(19) 0.98055(17) 0.16304(16) 0.0405(7) Uani 1 1 d . . . . .
H46D H 0.715437 1.000191 0.191189 0.061 Uiso 1 1 calc R U . . .
H46E H 0.766511 1.010446 0.125217 0.061 Uiso 1 1 calc R U . . .
H46F H 0.807934 0.975474 0.187577 0.061 Uiso 1 1 calc R U . . .
C47B C 0.6943(2) 0.91698(19) 0.09606(15) 0.0449(8) Uani 1 1 d . . . . .
H47D H 0.644452 0.933934 0.121878 0.067 Uiso 1 1 calc R U . . .
H47E H 0.696902 0.872576 0.078501 0.067 Uiso 1 1 calc R U . . .
H47F H 0.699364 0.948659 0.060023 0.067 Uiso 1 1 calc R U . . .
C48B C 0.8357(2) 0.88375(18) 0.09512(16) 0.0482(9) Uani 1 1 d . . . . .
H48D H 0.836386 0.839654 0.077855 0.072 Uiso 1 1 calc R U . . .
H48E H 0.880240 0.878876 0.120316 0.072 Uiso 1 1 calc R U . . .
H48F H 0.838300 0.915763 0.058892 0.072 Uiso 1 1 calc R U . . .
C49B C 0.77197(15) 0.89727(15) 0.47731(14) 0.0288(6) Uani 1 1 d . . . . .
C50B C 0.81130(17) 0.94697(16) 0.46004(15) 0.0337(7) Uani 1 1 d . . . . .
C51B C 0.8283(2) 0.98336(19) 0.51057(17) 0.0463(9) Uani 1 1 d . . . . .
H51B H 0.853059 1.018061 0.497590 0.056 Uiso 1 1 calc R U . . .
C52B C 0.8131(2) 0.9745(2) 0.57646(18) 0.0530(10) Uani 1 1 d D . . . .
C53B C 0.77595(18) 0.92175(17) 0.59610(15) 0.0374(7) Uani 1 1 d . . . . .
C54B C 0.75997(18) 0.89902(17) 0.66052(15) 0.0374(7) Uani 1 1 d . . . . .
H54B H 0.774523 0.919901 0.695818 0.045 Uiso 1 1 calc R U . . .
C55B C 0.72397(16) 0.84754(15) 0.67370(14) 0.0309(6) Uani 1 1 d . . . . .
C56B C 0.70800(18) 0.82271(16) 0.73862(14) 0.0354(7) Uani 1 1 d . . . . .
H56B H 0.724228 0.841272 0.774553 0.042 Uiso 1 1 calc R U . . .
C57B C 0.67061(18) 0.77380(16) 0.74946(14) 0.0343(7) Uani 1 1 d . . . . .
H57B H 0.662068 0.757650 0.792688 0.041 Uiso 1 1 calc R U . . .
C58B C 0.64332(17) 0.74555(14) 0.69639(13) 0.0300(6) Uani 1 1 d . . . . .
C59B C 0.59882(18) 0.69846(15) 0.70577(14) 0.0347(7) Uani 1 1 d . . . . .
H59B H 0.586667 0.682557 0.748418 0.042 Uiso 1 1 calc R U . . .
C60B C 0.57308(19) 0.67562(15) 0.65312(14) 0.0357(7) Uani 1 1 d . . . . .
H60B H 0.542177 0.644292 0.658974 0.043 Uiso 1 1 calc R U . . .
C61B C 0.59262(17) 0.69878(14) 0.59027(14) 0.0303(6) Uani 1 1 d . . . . .
H61B H 0.574052 0.682498 0.554239 0.036 Uiso 1 1 calc R U . . .
C62B C 0.65907(15) 0.76690(14) 0.63196(13) 0.0260(6) Uani 1 1 d . . . . .
C63B C 0.70098(15) 0.81812(14) 0.62021(13) 0.0264(6) Uani 1 1 d . . . . .
C64B C 0.75387(15) 0.88582(14) 0.54564(14) 0.0282(6) Uani 1 1 d . . . . .
C65B C 0.83239(19) 0.96203(17) 0.38805(16) 0.0392(7) Uani 1 1 d . . . . .
C66B C 0.7575(2) 0.98862(18) 0.35486(17) 0.0450(8) Uani 1 1 d . . . . .
H66D H 0.726038 0.956010 0.361502 0.068 Uiso 1 1 calc R U . . .
H66E H 0.770250 0.994771 0.308036 0.068 Uiso 1 1 calc R U . . .
H66F H 0.728325 1.032096 0.373812 0.068 Uiso 1 1 calc R U . . .
C67B C 0.8816(2) 0.89674(19) 0.35446(19) 0.0534(10) Uani 1 1 d . . . . .
H67D H 0.852627 0.862148 0.358704 0.080 Uiso 1 1 calc R U . . .
H67E H 0.929935 0.880291 0.375151 0.080 Uiso 1 1 calc R U . . .
H67F H 0.893514 0.906256 0.308156 0.080 Uiso 1 1 calc R U . . .
C68B C 0.8793(2) 1.0154(2) 0.37888(18) 0.0559(10) Uani 1 1 d . . . . .
H68D H 0.928838 0.998125 0.397665 0.084 Uiso 1 1 calc R U . . .
H68E H 0.849972 1.057153 0.400902 0.084 Uiso 1 1 calc R U . . .
H68F H 0.889031 1.024811 0.332250 0.084 Uiso 1 1 calc R U . . .
C69B C 0.8427(4) 1.0150(3) 0.6263(2) 0.0550(18) Uani 0.678(10) 1 d D U P A 1
C70B C 0.7705(4) 1.0539(3) 0.6681(3) 0.0620(19) Uani 0.678(10) 1 d D U P A 1
H70D H 0.746272 1.021781 0.692742 0.093 Uiso 0.678(10) 1 calc R U P A 1
H70E H 0.733740 1.082055 0.639844 0.093 Uiso 0.678(10) 1 calc R U P A 1
H70F H 0.785374 1.082811 0.698513 0.093 Uiso 0.678(10) 1 calc R U P A 1
C71B C 0.8793(4) 1.0678(3) 0.5909(3) 0.064(2) Uani 0.678(10) 1 d D U P A 1
H71D H 0.890166 1.097333 0.622907 0.096 Uiso 0.678(10) 1 calc R U P A 1
H71E H 0.843363 1.095022 0.561374 0.096 Uiso 0.678(10) 1 calc R U P A 1
H71F H 0.927679 1.044848 0.565619 0.096 Uiso 0.678(10) 1 calc R U P A 1
C72B C 0.9014(4) 0.9717(4) 0.6692(3) 0.067(2) Uani 0.678(10) 1 d D U P A 1
H72D H 0.922019 1.001044 0.694837 0.101 Uiso 0.678(10) 1 calc R U P A 1
H72E H 0.943814 0.942388 0.641782 0.101 Uiso 0.678(10) 1 calc R U P A 1
H72F H 0.875996 0.943681 0.698778 0.101 Uiso 0.678(10) 1 calc R U P A 1
C69" C 0.8058(9) 1.0356(6) 0.6223(6) 0.054(3) Uani 0.322(10) 1 d D U P A 2
C70" C 0.7241(8) 1.0697(6) 0.6598(6) 0.053(3) Uani 0.322(10) 1 d D U P A 2
H70G H 0.706583 1.035772 0.687823 0.079 Uiso 0.322(10) 1 calc R U P A 2
H70H H 0.686399 1.087752 0.628173 0.079 Uiso 0.322(10) 1 calc R U P A 2
H70I H 0.728758 1.106569 0.686701 0.079 Uiso 0.322(10) 1 calc R U P A 2
C71" C 0.8281(9) 1.1018(8) 0.5874(6) 0.070(4) Uani 0.322(10) 1 d D U P A 2
H71G H 0.880032 1.087990 0.564139 0.105 Uiso 0.322(10) 1 calc R U P A 2
H71H H 0.827325 1.134910 0.620619 0.105 Uiso 0.322(10) 1 calc R U P A 2
H71I H 0.790410 1.122138 0.556343 0.105 Uiso 0.322(10) 1 calc R U P A 2
C72" C 0.8623(8) 1.0119(8) 0.6713(7) 0.069(4) Uani 0.322(10) 1 d D U P A 2
H72G H 0.871622 0.962797 0.677441 0.103 Uiso 0.322(10) 1 calc R U P A 2
H72H H 0.841386 1.034358 0.712871 0.103 Uiso 0.322(10) 1 calc R U P A 2
H72I H 0.911058 1.022851 0.656112 0.103 Uiso 0.322(10) 1 calc R U P A 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
Er1A O2A 2.2668(18) . ?
Er1A O1A 2.2837(18) . ?
Er1A O3A 2.2860(18) . ?
Er1A N3A 2.480(2) . ?
Er1A N1A 2.499(2) . ?
Er1A N5A 2.581(2) . ?
Er1A N4A 2.590(2) . ?
Er1A N2A 2.608(2) . ?
Er1A N6A 2.697(2) . ?
O1A C1A 1.306(3) . ?
O2A C25A 1.305(3) . ?
O3A C49A 1.297(3) . ?
N1A C15A 1.332(3) . ?
N1A C16A 1.352(3) . ?
N2A C13A 1.326(4) . ?
N2A C14A 1.366(4) . ?
N3A C39A 1.321(3) . ?
N3A C40A 1.350(3) . ?
N4A C37A 1.334(3) . ?
N4A C38A 1.361(3) . ?
N5A C63A 1.335(3) . ?
N5A C64A 1.359(3) . ?
N6A C61A 1.333(4) . ?
N6A C62A 1.357(3) . ?
C1A C2A 1.391(4) . ?
C1A C16A 1.451(4) . ?
C2A C3A 1.419(4) . ?
C2A C17A 1.539(4) . ?
C3A C4A 1.383(4) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.438(4) . ?
C4A C21A 1.548(4) . ?
C5A C6A 1.405(4) . ?
C5A C16A 1.431(4) . ?
C6A C7A 1.396(4) . ?
C6A H6AA 0.9500 . ?
C7A C15A 1.420(4) . ?
C7A C8A 1.443(4) . ?
C8A C9A 1.352(4) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.445(4) . ?
C9A H9AA 0.9500 . ?
C10A C11A 1.400(4) . ?
C10A C14A 1.405(4) . ?
C11A C12A 1.373(4) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.400(4) . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.442(4) . ?
C17A C19A 1.527(4) . ?
C17A C18A 1.540(4) . ?
C17A C20A 1.547(4) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A C24A 1.536(4) . ?
C21A C22A 1.544(4) . ?
C21A C23A 1.544(4) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A C26A 1.404(4) . ?
C25A C40A 1.445(4) . ?
C26A C27A 1.411(4) . ?
C26A C41A 1.540(4) . ?
C27A C28A 1.381(4) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.440(4) . ?
C28A C45A 1.548(4) . ?
C29A C30A 1.410(4) . ?
C29A C40A 1.442(4) . ?
C30A C31A 1.386(4) . ?
C30A H30A 0.9500 . ?
C31A C39A 1.423(4) . ?
C31A C32A 1.439(4) . ?
C32A C33A 1.349(4) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.447(4) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.402(4) . ?
C34A C38A 1.411(4) . ?
C35A C36A 1.374(4) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.389(4) . ?
C36A H36A 0.9500 . ?
C37A H37A 0.9500 . ?
C38A C39A 1.445(4) . ?
C41A C42A 1.534(4) . ?
C41A C44A 1.540(4) . ?
C41A C43A 1.543(4) . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C45A C46A 1.538(4) . ?
C45A C47A 1.541(4) . ?
C45A C48A 1.546(5) . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C49A C50A 1.401(4) . ?
C49A C64A 1.447(4) . ?
C50A C51A 1.414(4) . ?
C50A C65A 1.547(4) . ?
C51A C52A 1.375(4) . ?
C51A H51A 0.9500 . ?
C52A C53A 1.443(4) . ?
C52A C69A 1.542(4) . ?
C53A C54A 1.405(4) . ?
C53A C64A 1.436(4) . ?
C54A C55A 1.384(4) . ?
C54A H54A 0.9500 . ?
C55A C63A 1.422(4) . ?
C55A C56A 1.447(4) . ?
C56A C57A 1.340(4) . ?
C56A H56A 0.9500 . ?
C57A C58A 1.439(4) . ?
C57A H57A 0.9500 . ?
C58A C59A 1.402(4) . ?
C58A C62A 1.412(4) . ?
C59A C60A 1.360(4) . ?
C59A H59A 0.9500 . ?
C60A C61A 1.400(4) . ?
C60A H60A 0.9500 . ?
C61A H61A 0.9500 . ?
C62A C63A 1.451(4) . ?
C65A C68A 1.539(4) . ?
C65A C66A 1.541(4) . ?
C65A C67A 1.542(4) . ?
C66A H66A 0.9800 . ?
C66A H66B 0.9800 . ?
C66A H66C 0.9800 . ?
C67A H67A 0.9800 . ?
C67A H67B 0.9800 . ?
C67A H67C 0.9800 . ?
C68A H68A 0.9800 . ?
C68A H68B 0.9800 . ?
C68A H68C 0.9800 . ?
C69A C70A 1.539(4) . ?
C69A C71A 1.543(4) . ?
C69A C72A 1.550(4) . ?
C70A H70A 0.9800 . ?
C70A H70B 0.9800 . ?
C70A H70C 0.9800 . ?
C71A H71A 0.9800 . ?
C71A H71B 0.9800 . ?
C71A H71C 0.9800 . ?
C72A H72A 0.9800 . ?
C72A H72B 0.9800 . ?
C72A H72C 0.9800 . ?
Er1B O2B 2.2627(17) . ?
Er1B O1B 2.2802(18) . ?
Er1B O3B 2.2840(19) . ?
Er1B N3B 2.475(2) . ?
Er1B N1B 2.507(2) . ?
Er1B N5B 2.588(2) . ?
Er1B N4B 2.598(2) . ?
Er1B N2B 2.626(2) . ?
Er1B N6B 2.696(2) . ?
O1B C1B 1.307(3) . ?
O2B C25B 1.304(3) . ?
O3B C49B 1.302(3) . ?
N1B C15B 1.334(3) . ?
N1B C16B 1.355(3) . ?
N2B C13B 1.328(4) . ?
N2B C14B 1.354(3) . ?
N3B C39B 1.332(3) . ?
N3B C40B 1.356(3) . ?
N4B C37B 1.339(3) . ?
N4B C38B 1.361(4) . ?
N5B C63B 1.339(4) . ?
N5B C64B 1.354(4) . ?
N6B C61B 1.325(4) . ?
N6B C62B 1.371(3) . ?
C1B C2B 1.407(4) . ?
C1B C16B 1.443(4) . ?
C2B C3B 1.417(4) . ?
C2B C17B 1.536(4) . ?
C3B C4B 1.384(4) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.434(4) . ?
C4B C21B 1.549(4) . ?
C5B C6B 1.414(4) . ?
C5B C16B 1.431(4) . ?
C6B C7B 1.383(4) . ?
C6B H6BA 0.9500 . ?
C7B C15B 1.424(4) . ?
C7B C8B 1.442(4) . ?
C8B C9B 1.354(4) . ?
C8B H8BA 0.9500 . ?
C9B C10B 1.440(4) . ?
C9B H9BA 0.9500 . ?
C10B C11B 1.406(4) . ?
C10B C14B 1.414(4) . ?
C11B C12B 1.370(4) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.399(4) . ?
C12B H12B 0.9500 . ?
C13B H13B 0.9500 . ?
C14B C15B 1.445(4) . ?
C17B C20B 1.537(4) . ?
C17B C18B 1.539(4) . ?
C17B C19B 1.544(4) . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B C23B 1.533(4) . ?
C21B C22B 1.539(4) . ?
C21B C24B 1.542(4) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B C26B 1.398(4) . ?
C25B C40B 1.446(4) . ?
C26B C27B 1.412(4) . ?
C26B C41B 1.542(4) . ?
C27B C28B 1.375(4) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.433(4) . ?
C28B C45B 1.548(4) . ?
C29B C30B 1.415(4) . ?
C29B C40B 1.436(4) . ?
C30B C31B 1.386(4) . ?
C30B H30B 0.9500 . ?
C31B C39B 1.423(4) . ?
C31B C32B 1.447(4) . ?
C32B C33B 1.347(4) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.444(4) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.404(4) . ?
C34B C38B 1.407(4) . ?
C35B C36B 1.364(4) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.401(4) . ?
C36B H36B 0.9500 . ?
C37B H37B 0.9500 . ?
C38B C39B 1.448(4) . ?
C41B C43B 1.527(5) . ?
C41B C44B 1.533(4) . ?
C41B C42B 1.548(5) . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45B C47B 1.534(5) . ?
C45B C48B 1.539(4) . ?
C45B C46B 1.547(5) . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49B C50B 1.400(4) . ?
C49B C64B 1.437(4) . ?
C50B C51B 1.407(4) . ?
C50B C65B 1.534(4) . ?
C51B C52B 1.372(5) . ?
C51B H51B 0.9500 . ?
C52B C53B 1.438(5) . ?
C52B C69B 1.561(6) . ?
C52B C69" 1.567(7) . ?
C53B C54B 1.416(4) . ?
C53B C64B 1.442(4) . ?
C54B C55B 1.380(4) . ?
C54B H54B 0.9500 . ?
C55B C63B 1.423(4) . ?
C55B C56B 1.441(4) . ?
C56B C57B 1.346(4) . ?
C56B H56B 0.9500 . ?
C57B C58B 1.442(4) . ?
C57B H57B 0.9500 . ?
C58B C59B 1.402(4) . ?
C58B C62B 1.406(4) . ?
C59B C60B 1.366(4) . ?
C59B H59B 0.9500 . ?
C60B C61B 1.405(4) . ?
C60B H60B 0.9500 . ?
C61B H61B 0.9500 . ?
C62B C63B 1.444(4) . ?
C65B C66B 1.533(5) . ?
C65B C67B 1.541(5) . ?
C65B C68B 1.542(4) . ?
C66B H66D 0.9800 . ?
C66B H66E 0.9800 . ?
C66B H66F 0.9800 . ?
C67B H67D 0.9800 . ?
C67B H67E 0.9800 . ?
C67B H67F 0.9800 . ?
C68B H68D 0.9800 . ?
C68B H68E 0.9800 . ?
C68B H68F 0.9800 . ?
C69B C72B 1.522(5) . ?
C69B C70B 1.532(5) . ?
C69B C71B 1.533(5) . ?
C70B H70D 0.9800 . ?
C70B H70E 0.9800 . ?
C70B H70F 0.9800 . ?
C71B H71D 0.9800 . ?
C71B H71E 0.9800 . ?
C71B H71F 0.9800 . ?
C72B H72D 0.9800 . ?
C72B H72E 0.9800 . ?
C72B H72F 0.9800 . ?
C69" C72" 1.483(18) . ?
C69" C70" 1.587(16) . ?
C69" C71" 1.633(17) . ?
C70" H70G 0.9800 . ?
C70" H70H 0.9800 . ?
C70" H70I 0.9800 . ?
C71" H71G 0.9800 . ?
C71" H71H 0.9800 . ?
C71" H71I 0.9800 . ?
C72" H72G 0.9800 . ?
C72" H72H 0.9800 . ?
C72" H72I 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
O2A Er1A O1A 97.57(7) . . ?
O2A Er1A O3A 79.55(7) . . ?
O1A Er1A O3A 143.90(7) . . ?
O2A Er1A N3A 66.17(7) . . ?
O1A Er1A N3A 78.00(7) . . ?
O3A Er1A N3A 67.86(7) . . ?
O2A Er1A N1A 70.01(7) . . ?
O1A Er1A N1A 65.32(7) . . ?
O3A Er1A N1A 141.60(7) . . ?
N3A Er1A N1A 116.97(7) . . ?
O2A Er1A N5A 132.55(7) . . ?
O1A Er1A N5A 129.84(7) . . ?
O3A Er1A N5A 63.74(6) . . ?
N3A Er1A N5A 119.53(7) . . ?
N1A Er1A N5A 123.42(7) . . ?
O2A Er1A N4A 130.34(7) . . ?
O1A Er1A N4A 68.87(7) . . ?
O3A Er1A N4A 85.54(7) . . ?
N3A Er1A N4A 64.31(7) . . ?
N1A Er1A N4A 132.13(7) . . ?
N5A Er1A N4A 77.73(7) . . ?
O2A Er1A N2A 73.11(7) . . ?
O1A Er1A N2A 128.41(7) . . ?
O3A Er1A N2A 85.59(7) . . ?
N3A Er1A N2A 134.33(7) . . ?
N1A Er1A N2A 63.86(7) . . ?
N5A Er1A N2A 75.01(7) . . ?
N4A Er1A N2A 152.52(7) . . ?
O2A Er1A N6A 142.58(7) . . ?
O1A Er1A N6A 78.01(7) . . ?
O3A Er1A N6A 125.19(7) . . ?
N3A Er1A N6A 144.88(7) . . ?
N1A Er1A N6A 74.61(7) . . ?
N5A Er1A N6A 61.45(7) . . ?
N4A Er1A N6A 83.23(7) . . ?
N2A Er1A N6A 80.79(7) . . ?
C1A O1A Er1A 125.52(16) . . ?
C25A O2A Er1A 123.01(16) . . ?
C49A O3A Er1A 128.21(16) . . ?
C15A N1A C16A 119.7(2) . . ?
C15A N1A Er1A 121.24(17) . . ?
C16A N1A Er1A 117.90(17) . . ?
C13A N2A C14A 117.6(2) . . ?
C13A N2A Er1A 124.47(18) . . ?
C14A N2A Er1A 116.04(17) . . ?
C39A N3A C40A 120.4(2) . . ?
C39A N3A Er1A 122.48(17) . . ?
C40A N3A Er1A 115.91(16) . . ?
C37A N4A C38A 117.1(2) . . ?
C37A N4A Er1A 125.20(18) . . ?
C38A N4A Er1A 117.18(16) . . ?
C63A N5A C64A 118.9(2) . . ?
C63A N5A Er1A 123.96(17) . . ?
C64A N5A Er1A 117.17(16) . . ?
C61A N6A C62A 117.2(2) . . ?
C61A N6A Er1A 123.60(18) . . ?
C62A N6A Er1A 118.99(17) . . ?
O1A C1A C2A 125.0(3) . . ?
O1A C1A C16A 117.4(2) . . ?
C2A C1A C16A 117.6(3) . . ?
C1A C2A C3A 117.8(3) . . ?
C1A C2A C17A 119.6(3) . . ?
C3A C2A C17A 122.6(3) . . ?
C4A C3A C2A 126.8(3) . . ?
C4A C3A H3AA 116.6 . . ?
C2A C3A H3AA 116.6 . . ?
C3A C4A C5A 116.6(3) . . ?
C3A C4A C21A 120.8(3) . . ?
C5A C4A C21A 122.7(3) . . ?
C6A C5A C16A 114.8(3) . . ?
C6A C5A C4A 127.4(3) . . ?
C16A C5A C4A 117.8(3) . . ?
C7A C6A C5A 122.0(3) . . ?
C7A C6A H6AA 119.0 . . ?
C5A C6A H6AA 119.0 . . ?
C6A C7A C15A 117.9(3) . . ?
C6A C7A C8A 123.7(3) . . ?
C15A C7A C8A 118.4(3) . . ?
C9A C8A C7A 121.1(3) . . ?
C9A C8A H8AA 119.4 . . ?
C7A C8A H8AA 119.4 . . ?
C8A C9A C10A 121.4(3) . . ?
C8A C9A H9AA 119.3 . . ?
C10A C9A H9AA 119.3 . . ?
C11A C10A C14A 117.9(3) . . ?
C11A C10A C9A 122.9(3) . . ?
C14A C10A C9A 119.1(3) . . ?
C12A C11A C10A 119.1(3) . . ?
C12A C11A H11A 120.5 . . ?
C10A C11A H11A 120.5 . . ?
C11A C12A C13A 119.4(3) . . ?
C11A C12A H12A 120.3 . . ?
C13A C12A H12A 120.3 . . ?
N2A C13A C12A 123.2(3) . . ?
N2A C13A H13A 118.4 . . ?
C12A C13A H13A 118.4 . . ?
N2A C14A C10A 122.8(3) . . ?
N2A C14A C15A 117.7(2) . . ?
C10A C14A C15A 119.5(3) . . ?
N1A C15A C7A 121.7(3) . . ?
N1A C15A C14A 118.0(2) . . ?
C7A C15A C14A 120.4(3) . . ?
N1A C16A C5A 123.6(2) . . ?
N1A C16A C1A 113.2(2) . . ?
C5A C16A C1A 123.2(2) . . ?
C19A C17A C2A 110.4(2) . . ?
C19A C17A C18A 108.3(2) . . ?
C2A C17A C18A 112.5(3) . . ?
C19A C17A C20A 109.5(3) . . ?
C2A C17A C20A 109.1(2) . . ?
C18A C17A C20A 107.0(2) . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17A C19A H19A 109.5 . . ?
C17A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17A C20A H20A 109.5 . . ?
C17A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C17A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C24A C21A C22A 106.6(3) . . ?
C24A C21A C23A 105.1(3) . . ?
C22A C21A C23A 110.9(3) . . ?
C24A C21A C4A 112.2(3) . . ?
C22A C21A C4A 110.8(2) . . ?
C23A C21A C4A 111.0(2) . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21A C23A H23A 109.5 . . ?
C21A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C21A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C21A C24A H24A 109.5 . . ?
C21A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C21A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
O2A C25A C26A 125.4(2) . . ?
O2A C25A C40A 117.6(2) . . ?
C26A C25A C40A 117.0(2) . . ?
C25A C26A C27A 117.9(2) . . ?
C25A C26A C41A 120.0(2) . . ?
C27A C26A C41A 121.9(2) . . ?
C28A C27A C26A 127.3(3) . . ?
C28A C27A H27A 116.3 . . ?
C26A C27A H27A 116.3 . . ?
C27A C28A C29A 116.6(2) . . ?
C27A C28A C45A 121.4(2) . . ?
C29A C28A C45A 121.9(2) . . ?
C30A C29A C28A 127.4(2) . . ?
C30A C29A C40A 115.3(2) . . ?
C28A C29A C40A 117.3(2) . . ?
C31A C30A C29A 122.0(2) . . ?
C31A C30A H30A 119.0 . . ?
C29A C30A H30A 119.0 . . ?
C30A C31A C39A 117.4(2) . . ?
C30A C31A C32A 124.2(3) . . ?
C39A C31A C32A 118.4(2) . . ?
C33A C32A C31A 121.5(3) . . ?
C33A C32A H32A 119.2 . . ?
C31A C32A H32A 119.2 . . ?
C32A C33A C34A 121.2(3) . . ?
C32A C33A H33A 119.4 . . ?
C34A C33A H33A 119.4 . . ?
C35A C34A C38A 117.5(3) . . ?
C35A C34A C33A 123.4(3) . . ?
C38A C34A C33A 119.0(2) . . ?
C36A C35A C34A 119.3(3) . . ?
C36A C35A H35A 120.4 . . ?
C34A C35A H35A 120.4 . . ?
C35A C36A C37A 119.3(3) . . ?
C35A C36A H36A 120.4 . . ?
C37A C36A H36A 120.4 . . ?
N4A C37A C36A 123.7(3) . . ?
N4A C37A H37A 118.1 . . ?
C36A C37A H37A 118.1 . . ?
N4A C38A C34A 123.0(2) . . ?
N4A C38A C39A 117.6(2) . . ?
C34A C38A C39A 119.4(2) . . ?
N3A C39A C31A 122.3(2) . . ?
N3A C39A C38A 117.9(2) . . ?
C31A C39A C38A 119.8(2) . . ?
N3A C40A C29A 122.3(2) . . ?
N3A C40A C25A 113.9(2) . . ?
C29A C40A C25A 123.8(2) . . ?
C42A C41A C44A 110.1(3) . . ?
C42A C41A C26A 109.8(2) . . ?
C44A C41A C26A 109.1(2) . . ?
C42A C41A C43A 107.6(3) . . ?
C44A C41A C43A 108.0(3) . . ?
C26A C41A C43A 112.2(2) . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C41A C43A H43A 109.5 . . ?
C41A C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C41A C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C41A C44A H44A 109.5 . . ?
C41A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C41A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C46A C45A C47A 105.9(2) . . ?
C46A C45A C48A 111.4(3) . . ?
C47A C45A C48A 105.7(3) . . ?
C46A C45A C28A 111.8(3) . . ?
C47A C45A C28A 111.2(2) . . ?
C48A C45A C28A 110.6(2) . . ?
C45A C46A H46A 109.5 . . ?
C45A C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
C45A C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C45A C47A H47A 109.5 . . ?
C45A C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C45A C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C45A C48A H48A 109.5 . . ?
C45A C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C45A C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
O3A C49A C50A 125.5(2) . . ?
O3A C49A C64A 117.6(2) . . ?
C50A C49A C64A 116.9(2) . . ?
C49A C50A C51A 118.1(2) . . ?
C49A C50A C65A 120.1(2) . . ?
C51A C50A C65A 121.6(2) . . ?
C52A C51A C50A 127.2(3) . . ?
C52A C51A H51A 116.4 . . ?
C50A C51A H51A 116.4 . . ?
C51A C52A C53A 116.2(2) . . ?
C51A C52A C69A 121.4(3) . . ?
C53A C52A C69A 122.4(2) . . ?
C54A C53A C64A 115.0(2) . . ?
C54A C53A C52A 127.1(3) . . ?
C64A C53A C52A 117.9(2) . . ?
C55A C54A C53A 122.1(3) . . ?
C55A C54A H54A 118.9 . . ?
C53A C54A H54A 118.9 . . ?
C54A C55A C63A 117.9(2) . . ?
C54A C55A C56A 123.6(3) . . ?
C63A C55A C56A 118.5(3) . . ?
C57A C56A C55A 121.4(3) . . ?
C57A C56A H56A 119.3 . . ?
C55A C56A H56A 119.3 . . ?
C56A C57A C58A 121.6(3) . . ?
C56A C57A H57A 119.2 . . ?
C58A C57A H57A 119.2 . . ?
C59A C58A C62A 117.2(3) . . ?
C59A C58A C57A 123.4(3) . . ?
C62A C58A C57A 119.4(3) . . ?
C60A C59A C58A 119.5(3) . . ?
C60A C59A H59A 120.2 . . ?
C58A C59A H59A 120.2 . . ?
C59A C60A C61A 119.7(3) . . ?
C59A C60A H60A 120.2 . . ?
C61A C60A H60A 120.2 . . ?
N6A C61A C60A 123.0(3) . . ?
N6A C61A H61A 118.5 . . ?
C60A C61A H61A 118.5 . . ?
N6A C62A C58A 123.4(3) . . ?
N6A C62A C63A 117.4(2) . . ?
C58A C62A C63A 119.2(2) . . ?
N5A C63A C55A 122.4(2) . . ?
N5A C63A C62A 117.8(2) . . ?
C55A C63A C62A 119.9(2) . . ?
N5A C64A C53A 123.5(2) . . ?
N5A C64A C49A 113.1(2) . . ?
C53A C64A C49A 123.4(2) . . ?
C68A C65A C66A 107.9(2) . . ?
C68A C65A C67A 108.1(2) . . ?
C66A C65A C67A 109.3(2) . . ?
C68A C65A C50A 112.5(2) . . ?
C66A C65A C50A 110.9(2) . . ?
C67A C65A C50A 108.0(2) . . ?
C65A C66A H66A 109.5 . . ?
C65A C66A H66B 109.5 . . ?
H66A C66A H66B 109.5 . . ?
C65A C66A H66C 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
C65A C67A H67A 109.5 . . ?
C65A C67A H67B 109.5 . . ?
H67A C67A H67B 109.5 . . ?
C65A C67A H67C 109.5 . . ?
H67A C67A H67C 109.5 . . ?
H67B C67A H67C 109.5 . . ?
C65A C68A H68A 109.5 . . ?
C65A C68A H68B 109.5 . . ?
H68A C68A H68B 109.5 . . ?
C65A C68A H68C 109.5 . . ?
H68A C68A H68C 109.5 . . ?
H68B C68A H68C 109.5 . . ?
C70A C69A C52A 111.7(3) . . ?
C70A C69A C71A 106.7(3) . . ?
C52A C69A C71A 111.6(2) . . ?
C70A C69A C72A 111.1(3) . . ?
C52A C69A C72A 110.2(2) . . ?
C71A C69A C72A 105.3(3) . . ?
C69A C70A H70A 109.5 . . ?
C69A C70A H70B 109.5 . . ?
H70A C70A H70B 109.5 . . ?
C69A C70A H70C 109.5 . . ?
H70A C70A H70C 109.5 . . ?
H70B C70A H70C 109.5 . . ?
C69A C71A H71A 109.5 . . ?
C69A C71A H71B 109.5 . . ?
H71A C71A H71B 109.5 . . ?
C69A C71A H71C 109.5 . . ?
H71A C71A H71C 109.5 . . ?
H71B C71A H71C 109.5 . . ?
C69A C72A H72A 109.5 . . ?
C69A C72A H72B 109.5 . . ?
H72A C72A H72B 109.5 . . ?
C69A C72A H72C 109.5 . . ?
H72A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
O2B Er1B O1B 95.62(7) . . ?
O2B Er1B O3B 79.91(7) . . ?
O1B Er1B O3B 145.36(7) . . ?
O2B Er1B N3B 66.06(7) . . ?
O1B Er1B N3B 79.05(7) . . ?
O3B Er1B N3B 67.67(7) . . ?
O2B Er1B N1B 68.93(7) . . ?
O1B Er1B N1B 65.30(7) . . ?
O3B Er1B N1B 139.65(7) . . ?
N3B Er1B N1B 118.00(7) . . ?
O2B Er1B N5B 132.53(7) . . ?
O1B Er1B N5B 131.68(7) . . ?
O3B Er1B N5B 63.68(7) . . ?
N3B Er1B N5B 119.71(7) . . ?
N1B Er1B N5B 121.98(7) . . ?
O2B Er1B N4B 129.85(7) . . ?
O1B Er1B N4B 68.74(7) . . ?
O3B Er1B N4B 87.74(7) . . ?
N3B Er1B N4B 64.28(7) . . ?
N1B Er1B N4B 131.93(7) . . ?
N5B Er1B N4B 80.19(7) . . ?
O2B Er1B N2B 72.86(7) . . ?
O1B Er1B N2B 128.04(7) . . ?
O3B Er1B N2B 83.78(7) . . ?
N3B Er1B N2B 132.93(7) . . ?
N1B Er1B N2B 63.30(7) . . ?
N5B Er1B N2B 73.84(7) . . ?
N4B Er1B N2B 153.82(7) . . ?
O2B Er1B N6B 143.77(7) . . ?
O1B Er1B N6B 77.46(7) . . ?
O3B Er1B N6B 125.14(7) . . ?
N3B Er1B N6B 143.46(7) . . ?
N1B Er1B N6B 76.04(7) . . ?
N5B Er1B N6B 61.51(7) . . ?
N4B Er1B N6B 81.20(7) . . ?
N2B Er1B N6B 83.57(7) . . ?
C1B O1B Er1B 125.29(16) . . ?
C25B O2B Er1B 123.11(16) . . ?
C49B O3B Er1B 128.44(18) . . ?
C15B N1B C16B 119.2(2) . . ?
C15B N1B Er1B 121.05(18) . . ?
C16B N1B Er1B 117.57(17) . . ?
C13B N2B C14B 117.3(2) . . ?
C13B N2B Er1B 124.18(19) . . ?
C14B N2B Er1B 115.60(17) . . ?
C39B N3B C40B 119.9(2) . . ?
C39B N3B Er1B 122.63(18) . . ?
C40B N3B Er1B 116.23(17) . . ?
C37B N4B C38B 117.2(2) . . ?
C37B N4B Er1B 125.04(19) . . ?
C38B N4B Er1B 117.27(16) . . ?
C63B N5B C64B 119.5(2) . . ?
C63B N5B Er1B 123.52(18) . . ?
C64B N5B Er1B 116.72(18) . . ?
C61B N6B C62B 117.1(2) . . ?
C61B N6B Er1B 124.14(18) . . ?
C62B N6B Er1B 118.63(18) . . ?
O1B C1B C2B 125.0(2) . . ?
O1B C1B C16B 117.9(2) . . ?
C2B C1B C16B 117.0(2) . . ?
C1B C2B C3B 117.8(3) . . ?
C1B C2B C17B 119.5(2) . . ?
C3B C2B C17B 122.7(2) . . ?
C4B C3B C2B 126.7(3) . . ?
C4B C3B H3BA 116.6 . . ?
C2B C3B H3BA 116.6 . . ?
C3B C4B C5B 116.3(3) . . ?
C3B C4B C21B 121.3(3) . . ?
C5B C4B C21B 122.4(3) . . ?
C6B C5B C16B 115.2(2) . . ?
C6B C5B C4B 126.7(3) . . ?
C16B C5B C4B 118.0(2) . . ?
C7B C6B C5B 121.4(3) . . ?
C7B C6B H6BA 119.3 . . ?
C5B C6B H6BA 119.3 . . ?
C6B C7B C15B 118.3(2) . . ?
C6B C7B C8B 123.2(3) . . ?
C15B C7B C8B 118.5(2) . . ?
C9B C8B C7B 120.8(3) . . ?
C9B C8B H8BA 119.6 . . ?
C7B C8B H8BA 119.6 . . ?
C8B C9B C10B 121.7(3) . . ?
C8B C9B H9BA 119.1 . . ?
C10B C9B H9BA 119.1 . . ?
C11B C10B C14B 117.4(3) . . ?
C11B C10B C9B 123.1(3) . . ?
C14B C10B C9B 119.5(3) . . ?
C12B C11B C10B 119.0(3) . . ?
C12B C11B H11B 120.5 . . ?
C10B C11B H11B 120.5 . . ?
C11B C12B C13B 119.4(3) . . ?
C11B C12B H12B 120.3 . . ?
C13B C12B H12B 120.3 . . ?
N2B C13B C12B 123.5(3) . . ?
N2B C13B H13B 118.2 . . ?
C12B C13B H13B 118.2 . . ?
N2B C14B C10B 123.2(3) . . ?
N2B C14B C15B 117.9(2) . . ?
C10B C14B C15B 118.8(2) . . ?
N1B C15B C7B 121.9(2) . . ?
N1B C15B C14B 117.5(2) . . ?
C7B C15B C14B 120.6(2) . . ?
N1B C16B C5B 123.4(2) . . ?
N1B C16B C1B 113.2(2) . . ?
C5B C16B C1B 123.4(2) . . ?
C2B C17B C20B 110.6(2) . . ?
C2B C17B C18B 112.4(3) . . ?
C20B C17B C18B 108.7(3) . . ?
C2B C17B C19B 108.7(2) . . ?
C20B C17B C19B 109.4(3) . . ?
C18B C17B C19B 107.0(2) . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17B C19B H19D 109.5 . . ?
C17B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17B C20B H20D 109.5 . . ?
C17B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C17B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C23B C21B C22B 106.1(3) . . ?
C23B C21B C24B 106.4(2) . . ?
C22B C21B C24B 109.6(3) . . ?
C23B C21B C4B 111.5(3) . . ?
C22B C21B C4B 111.1(2) . . ?
C24B C21B C4B 111.9(2) . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21B C23B H23D 109.5 . . ?
C21B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C21B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C21B C24B H24D 109.5 . . ?
C21B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C21B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
O2B C25B C26B 125.4(2) . . ?
O2B C25B C40B 117.9(2) . . ?
C26B C25B C40B 116.8(2) . . ?
C25B C26B C27B 117.9(3) . . ?
C25B C26B C41B 120.9(3) . . ?
C27B C26B C41B 121.1(2) . . ?
C28B C27B C26B 127.3(3) . . ?
C28B C27B H27B 116.3 . . ?
C26B C27B H27B 116.3 . . ?
C27B C28B C29B 116.6(3) . . ?
C27B C28B C45B 120.1(3) . . ?
C29B C28B C45B 123.3(3) . . ?
C30B C29B C28B 127.7(3) . . ?
C30B C29B C40B 114.9(2) . . ?
C28B C29B C40B 117.4(2) . . ?
C31B C30B C29B 122.1(3) . . ?
C31B C30B H30B 118.9 . . ?
C29B C30B H30B 118.9 . . ?
C30B C31B C39B 117.8(3) . . ?
C30B C31B C32B 124.3(3) . . ?
C39B C31B C32B 117.9(3) . . ?
C33B C32B C31B 120.9(3) . . ?
C33B C32B H32B 119.5 . . ?
C31B C32B H32B 119.5 . . ?
C32B C33B C34B 122.2(3) . . ?
C32B C33B H33B 118.9 . . ?
C34B C33B H33B 118.9 . . ?
C35B C34B C38B 117.3(3) . . ?
C35B C34B C33B 124.0(3) . . ?
C38B C34B C33B 118.7(3) . . ?
C36B C35B C34B 119.7(3) . . ?
C36B C35B H35B 120.2 . . ?
C34B C35B H35B 120.2 . . ?
C35B C36B C37B 119.4(3) . . ?
C35B C36B H36B 120.3 . . ?
C37B C36B H36B 120.3 . . ?
N4B C37B C36B 123.0(3) . . ?
N4B C37B H37B 118.5 . . ?
C36B C37B H37B 118.5 . . ?
N4B C38B C34B 123.4(3) . . ?
N4B C38B C39B 117.6(2) . . ?
C34B C38B C39B 119.1(3) . . ?
N3B C39B C31B 121.9(2) . . ?
N3B C39B C38B 117.5(2) . . ?
C31B C39B C38B 120.6(2) . . ?
N3B C40B C29B 123.0(2) . . ?
N3B C40B C25B 113.0(2) . . ?
C29B C40B C25B 123.9(2) . . ?
C43B C41B C44B 107.6(3) . . ?
C43B C41B C26B 110.6(3) . . ?
C44B C41B C26B 112.1(3) . . ?
C43B C41B C42B 110.0(3) . . ?
C44B C41B C42B 108.3(3) . . ?
C26B C41B C42B 108.3(3) . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41B C43B H43D 109.5 . . ?
C41B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C41B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C41B C44B H44D 109.5 . . ?
C41B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C41B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C47B C45B C48B 105.7(3) . . ?
C47B C45B C46B 111.0(3) . . ?
C48B C45B C46B 106.1(3) . . ?
C47B C45B C28B 112.2(3) . . ?
C48B C45B C28B 111.8(3) . . ?
C46B C45B C28B 109.8(3) . . ?
C45B C46B H46D 109.5 . . ?
C45B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C45B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C45B C47B H47D 109.5 . . ?
C45B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C45B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C45B C48B H48D 109.5 . . ?
C45B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C45B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
O3B C49B C50B 125.3(3) . . ?
O3B C49B C64B 117.3(3) . . ?
C50B C49B C64B 117.5(3) . . ?
C49B C50B C51B 117.8(3) . . ?
C49B C50B C65B 120.3(3) . . ?
C51B C50B C65B 121.8(3) . . ?
C52B C51B C50B 127.4(3) . . ?
C52B C51B H51B 116.3 . . ?
C50B C51B H51B 116.3 . . ?
C51B C52B C53B 116.3(3) . . ?
C51B C52B C69B 120.8(3) . . ?
C53B C52B C69B 122.7(3) . . ?
C51B C52B C69" 118.4(6) . . ?
C53B C52B C69" 120.8(6) . . ?
C54B C53B C52B 127.1(3) . . ?
C54B C53B C64B 115.0(3) . . ?
C52B C53B C64B 117.8(3) . . ?
C55B C54B C53B 122.2(3) . . ?
C55B C54B H54B 118.9 . . ?
C53B C54B H54B 118.9 . . ?
C54B C55B C63B 118.0(3) . . ?
C54B C55B C56B 123.4(3) . . ?
C63B C55B C56B 118.6(3) . . ?
C57B C56B C55B 121.4(3) . . ?
C57B C56B H56B 119.3 . . ?
C55B C56B H56B 119.3 . . ?
C56B C57B C58B 120.9(3) . . ?
C56B C57B H57B 119.5 . . ?
C58B C57B H57B 119.5 . . ?
C59B C58B C62B 117.2(3) . . ?
C59B C58B C57B 123.0(3) . . ?
C62B C58B C57B 119.8(3) . . ?
C60B C59B C58B 119.5(3) . . ?
C60B C59B H59B 120.2 . . ?
C58B C59B H59B 120.2 . . ?
C59B C60B C61B 119.5(3) . . ?
C59B C60B H60B 120.2 . . ?
C61B C60B H60B 120.2 . . ?
N6B C61B C60B 123.2(3) . . ?
N6B C61B H61B 118.4 . . ?
C60B C61B H61B 118.4 . . ?
N6B C62B C58B 123.4(3) . . ?
N6B C62B C63B 117.4(2) . . ?
C58B C62B C63B 119.2(2) . . ?
N5B C63B C55B 122.1(3) . . ?
N5B C63B C62B 118.0(2) . . ?
C55B C63B C62B 119.9(3) . . ?
N5B C64B C49B 113.9(2) . . ?
N5B C64B C53B 123.1(3) . . ?
C49B C64B C53B 123.0(3) . . ?
C66B C65B C50B 108.7(3) . . ?
C66B C65B C67B 109.6(3) . . ?
C50B C65B C67B 109.7(3) . . ?
C66B C65B C68B 108.3(3) . . ?
C50B C65B C68B 112.7(3) . . ?
C67B C65B C68B 107.7(3) . . ?
C65B C66B H66D 109.5 . . ?
C65B C66B H66E 109.5 . . ?
H66D C66B H66E 109.5 . . ?
C65B C66B H66F 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?
C65B C67B H67D 109.5 . . ?
C65B C67B H67E 109.5 . . ?
H67D C67B H67E 109.5 . . ?
C65B C67B H67F 109.5 . . ?
H67D C67B H67F 109.5 . . ?
H67E C67B H67F 109.5 . . ?
C65B C68B H68D 109.5 . . ?
C65B C68B H68E 109.5 . . ?
H68D C68B H68E 109.5 . . ?
C65B C68B H68F 109.5 . . ?
H68D C68B H68F 109.5 . . ?
H68E C68B H68F 109.5 . . ?
C72B C69B C70B 110.4(5) . . ?
C72B C69B C71B 108.1(4) . . ?
C70B C69B C71B 106.9(4) . . ?
C72B C69B C52B 114.7(5) . . ?
C70B C69B C52B 105.9(4) . . ?
C71B C69B C52B 110.6(4) . . ?
C69B C70B H70D 109.5 . . ?
C69B C70B H70E 109.5 . . ?
H70D C70B H70E 109.5 . . ?
C69B C70B H70F 109.5 . . ?
H70D C70B H70F 109.5 . . ?
H70E C70B H70F 109.5 . . ?
C69B C71B H71D 109.5 . . ?
C69B C71B H71E 109.5 . . ?
H71D C71B H71E 109.5 . . ?
C69B C71B H71F 109.5 . . ?
H71D C71B H71F 109.5 . . ?
H71E C71B H71F 109.5 . . ?
C69B C72B H72D 109.5 . . ?
C69B C72B H72E 109.5 . . ?
H72D C72B H72E 109.5 . . ?
C69B C72B H72F 109.5 . . ?
H72D C72B H72F 109.5 . . ?
H72E C72B H72F 109.5 . . ?
C72" C69" C52B 107.0(10) . . ?
C72" C69" C70" 108.1(9) . . ?
C52B C69" C70" 118.9(9) . . ?
C72" C69" C71" 105.2(9) . . ?
C52B C69" C71" 115.8(10) . . ?
C70" C69" C71" 100.9(9) . . ?
C69" C70" H70G 109.5 . . ?
C69" C70" H70H 109.5 . . ?
H70G C70" H70H 109.5 . . ?
C69" C70" H70I 109.5 . . ?
H70G C70" H70I 109.5 . . ?
H70H C70" H70I 109.5 . . ?
C69" C71" H71G 109.5 . . ?
C69" C71" H71H 109.5 . . ?
H71G C71" H71H 109.5 . . ?
C69" C71" H71I 109.5 . . ?
H71G C71" H71I 109.5 . . ?
H71H C71" H71I 109.5 . . ?
C69" C72" H72G 109.5 . . ?
C69" C72" H72H 109.5 . . ?
H72G C72" H72H 109.5 . . ?
C69" C72" H72I 109.5 . . ?
H72G C72" H72I 109.5 . . ?
H72H C72" H72I 109.5 . . ?

_refine_diff_density_max         1.285
_refine_diff_density_min         -1.500
_refine_diff_density_rms         0.087



