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

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

data_Ethan102519
_database_code_depnum_ccdc_archive 'CCDC 1964321'
loop_
_audit_author_name
_audit_author_address
'John Gorden'
;Auburn University
United States of America
;
_audit_update_record             
;
2019-11-07 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_Ethan102519         
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.03 Report
RESPONSE:  Crystal quality was suboptimal.  Minor unresolved twinning.
;
_vrf_PLAT906_Ethan102519         
;
PROBLEM: Large K Value in the Analysis of Variance ......      8.637 Check
RESPONSE: Crystal quality was suboptimal.  Minor unresolved twinning. Attempts to refine twin were unsuccessful.  
;
_vrf_PLAT911_Ethan102519         
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          2 Report
RESPONSE:  Crystal quality was suboptimal; multiple datasets were colleted with the best data being reported.
;
# Added during the CSD deposition process: Thursday 07 November 2019 02:00 PM
# end Validation Reply Form

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         C29H19N3O
_chemical_formula_sum            'C29 H19 N3 O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         441.47

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.8315(7)
_cell_length_b                   7.1085(4)
_cell_length_c                   27.6783(18)
_cell_angle_alpha                90
_cell_angle_beta                 90.302(4)
_cell_angle_gamma                90
_cell_volume                     2131.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5817
_cell_measurement_theta_min      3.1934
_cell_measurement_theta_max      74.1470
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       'thin rod'
_exptl_crystal_colour            'clear pale orange'
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.008
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920

_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
;
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS DIAMOND'

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            31468
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         72.11
_diffrn_reflns_theta_full        72.11
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34

_refine_special_details          
;
;

_reflns_number_total             4186
_reflns_number_gt                2754
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0609
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1780
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_number_reflns         4186
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0723P)²+1.4534P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.237
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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

_computing_data_collection       
'Bruker Instrument Service, BIS, v6.2.6 (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  'APEX3 v2018.1-0 (Bruker AXS Inc., 2017)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O2 0.76327(16) 0.6622(3) 0.26372(6) 0.0371(5) Uani d . . . 1 . .
O O1 0.59230(17) 0.4377(3) 0.19197(6) 0.0384(5) Uani d . . . 1 . .
H H1 0.574689 0.44261 0.221461 0.058 Uiso calc U . R 1 . .
N N1 0.45709(19) 0.5017(3) 0.26819(7) 0.0313(5) Uani d . . . 1 . .
C C1 0.4963(2) 0.5013(4) 0.16567(9) 0.0345(6) Uani d . . . 1 . .
N N2 0.62965(18) 0.5917(3) 0.33690(7) 0.0294(5) Uani d . . . 1 . .
H H2B 0.640607 0.595841 0.305437 0.035 Uiso calc U . R 1 . .
C C2 0.5086(3) 0.4944(4) 0.11497(10) 0.0381(7) Uani d . . . 1 . .
H H2 0.581728 0.444359 0.101192 0.046 Uiso calc U . R 1 . .
C C3 0.4168(3) 0.5588(4) 0.08562(10) 0.0411(7) Uani d . . . 1 . .
H H3 0.427071 0.552975 0.051591 0.049 Uiso calc U . R 1 . .
C C4 0.3058(3) 0.6346(4) 0.10464(10) 0.0363(6) Uani d . . . 1 . .
C C5 0.2119(3) 0.7050(4) 0.07438(10) 0.0412(7) Uani d . . . 1 . .
H H5 0.223876 0.704381 0.040404 0.049 Uiso calc U . R 1 . .
C C6 0.1041(3) 0.7740(4) 0.09244(10) 0.0436(7) Uani d . . . 1 . .
H H6 0.041623 0.820139 0.071345 0.052 Uiso calc U . R 1 . .
C C7 0.0871(3) 0.7759(4) 0.14238(10) 0.0397(7) Uani d . . . 1 . .
H H7 0.01204 0.822974 0.155272 0.048 Uiso calc U . R 1 . .
C C8 0.1777(2) 0.7105(4) 0.17323(9) 0.0355(6) Uani d . . . 1 . .
H H8 0.164112 0.714242 0.207096 0.043 Uiso calc U . R 1 . .
C C9 0.2898(2) 0.6381(4) 0.15570(9) 0.0338(6) Uani d . . . 1 . .
N N3 0.3211(2) 0.3863(5) 0.50481(9) 0.0606(8) Uani d . . . 1 . .
C C10 0.3879(2) 0.5683(4) 0.18659(9) 0.0325(6) Uani d . . . 1 . .
C C11 0.3721(2) 0.5599(4) 0.23840(9) 0.0321(6) Uani d . . . 1 . .
H H11 0.295332 0.599083 0.251395 0.039 Uiso calc U . R 1 . .
C C12 0.4254(2) 0.4820(4) 0.31723(9) 0.0317(6) Uani d . . . 1 . .
C C13 0.3105(2) 0.4127(4) 0.33163(10) 0.0360(6) Uani d . . . 1 . .
H H13 0.251427 0.378415 0.307725 0.043 Uiso calc U . R 1 . .
C C14 0.2813(3) 0.3929(4) 0.37963(10) 0.0383(6) Uani d . . . 1 . .
H H14 0.202569 0.346764 0.388889 0.046 Uiso calc U . R 1 . .
C C15 0.3682(3) 0.4414(4) 0.41427(9) 0.0378(7) Uani d . . . 1 . .
C C16 0.4851(2) 0.5084(4) 0.40109(9) 0.0342(6) Uani d . . . 1 . .
H H16 0.543938 0.540739 0.425273 0.041 Uiso calc U . R 1 . .
C C17 0.5145(2) 0.5274(4) 0.35248(9) 0.0299(6) Uani d . . . 1 . .
C C18 0.7239(2) 0.6468(4) 0.36388(9) 0.0313(6) Uani d . . . 1 . .
H H18 0.715379 0.644045 0.398012 0.038 Uiso calc U . R 1 . .
C C19 0.8350(2) 0.7088(4) 0.34459(9) 0.0300(6) Uani d . . . 1 . .
C C20 0.9373(2) 0.7686(4) 0.37550(9) 0.0310(6) Uani d . . . 1 . .
C C21 0.9341(3) 0.7598(4) 0.42647(9) 0.0374(6) Uani d . . . 1 . .
H H21 0.862928 0.710989 0.441982 0.045 Uiso calc U . R 1 . .
C C22 1.0324(3) 0.8210(5) 0.45404(10) 0.0453(7) Uani d . . . 1 . .
H H22 1.028278 0.812911 0.488255 0.054 Uiso calc U . R 1 . .
C C23 1.1379(3) 0.8945(5) 0.43251(11) 0.0470(8) Uani d . . . 1 . .
H H23 1.204583 0.938744 0.451854 0.056 Uiso calc U . R 1 . .
C C24 1.1445(3) 0.9022(4) 0.38297(10) 0.0427(7) Uani d . . . 1 . .
H H24 1.216719 0.950944 0.368158 0.051 Uiso calc U . R 1 . .
C C25 1.0462(2) 0.8391(4) 0.35389(9) 0.0335(6) Uani d . . . 1 . .
C C26 1.0537(2) 0.8497(4) 0.30235(9) 0.0364(6) Uani d . . . 1 . .
H H26 1.126313 0.899277 0.288098 0.044 Uiso calc U . R 1 . .
C C27 0.9612(2) 0.7916(4) 0.27354(9) 0.0361(6) Uani d . . . 1 . .
H H27 0.970554 0.800505 0.239504 0.043 Uiso calc U . R 1 . .
C C28 0.8484(2) 0.7162(4) 0.29272(9) 0.0315(6) Uani d . . . 1 . .
C C29 0.3409(3) 0.4124(5) 0.46444(10) 0.0440(7) Uani d . . . 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O2 C28 . 1.278(3) ?
O1 C1 . 1.344(3) ?
O1 H1 . 0.84 ?
N1 C11 . 1.300(3) ?
N1 C12 . 1.409(3) ?
C1 C10 . 1.396(4) ?
C1 C2 . 1.411(4) ?
N2 C18 . 1.321(3) ?
N2 C17 . 1.398(3) ?
N2 H2B . 0.88 ?
C2 C3 . 1.360(4) ?
C2 H2 . 0.95 ?
C3 C4 . 1.421(4) ?
C3 H3 . 0.95 ?
C4 C5 . 1.406(4) ?
C4 C9 . 1.425(4) ?
C5 C6 . 1.364(4) ?
C5 H5 . 0.95 ?
C6 C7 . 1.396(4) ?
C6 H6 . 0.95 ?
C7 C8 . 1.378(4) ?
C7 H7 . 0.95 ?
C8 C9 . 1.407(4) ?
C8 H8 . 0.95 ?
C9 C10 . 1.449(4) ?
N3 C29 . 1.154(4) ?
C10 C11 . 1.446(3) ?
C11 H11 . 0.95 ?
C12 C13 . 1.398(4) ?
C12 C17 . 1.407(4) ?
C13 C14 . 1.375(4) ?
C13 H13 . 0.95 ?
C14 C15 . 1.384(4) ?
C14 H14 . 0.95 ?
C15 C16 . 1.403(4) ?
C15 C29 . 1.436(4) ?
C16 C17 . 1.391(3) ?
C16 H16 . 0.95 ?
C18 C19 . 1.390(4) ?
C18 H18 . 0.95 ?
C19 C28 . 1.445(3) ?
C19 C20 . 1.460(4) ?
C20 C21 . 1.413(3) ?
C20 C25 . 1.417(4) ?
C21 C22 . 1.378(4) ?
C21 H21 . 0.95 ?
C22 C23 . 1.393(4) ?
C22 H22 . 0.95 ?
C23 C24 . 1.375(4) ?
C23 H23 . 0.95 ?
C24 C25 . 1.406(4) ?
C24 H24 . 0.95 ?
C25 C26 . 1.431(4) ?
C26 C27 . 1.342(4) ?
C26 H26 . 0.95 ?
C27 C28 . 1.439(4) ?
C27 H27 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 O1 H1 . . 109.5 ?
C11 N1 C12 . . 117.9(2) ?
O1 C1 C10 . . 122.7(2) ?
O1 C1 C2 . . 116.8(2) ?
C10 C1 C2 . . 120.5(2) ?
C18 N2 C17 . . 127.6(2) ?
C18 N2 H2B . . 116.2 ?
C17 N2 H2B . . 116.2 ?
C3 C2 C1 . . 120.6(3) ?
C3 C2 H2 . . 119.7 ?
C1 C2 H2 . . 119.7 ?
C2 C3 C4 . . 121.6(3) ?
C2 C3 H3 . . 119.2 ?
C4 C3 H3 . . 119.2 ?
C5 C4 C3 . . 121.7(2) ?
C5 C4 C9 . . 119.6(3) ?
C3 C4 C9 . . 118.8(3) ?
C6 C5 C4 . . 121.8(3) ?
C6 C5 H5 . . 119.1 ?
C4 C5 H5 . . 119.1 ?
C5 C6 C7 . . 119.0(3) ?
C5 C6 H6 . . 120.5 ?
C7 C6 H6 . . 120.5 ?
C8 C7 C6 . . 120.8(3) ?
C8 C7 H7 . . 119.6 ?
C6 C7 H7 . . 119.6 ?
C7 C8 C9 . . 121.5(2) ?
C7 C8 H8 . . 119.2 ?
C9 C8 H8 . . 119.2 ?
C8 C9 C4 . . 117.3(2) ?
C8 C9 C10 . . 123.6(2) ?
C4 C9 C10 . . 119.1(2) ?
C1 C10 C11 . . 120.1(2) ?
C1 C10 C9 . . 119.2(2) ?
C11 C10 C9 . . 120.6(2) ?
N1 C11 C10 . . 123.7(2) ?
N1 C11 H11 . . 118.1 ?
C10 C11 H11 . . 118.1 ?
C13 C12 C17 . . 119.5(2) ?
C13 C12 N1 . . 122.1(2) ?
C17 C12 N1 . . 118.4(2) ?
C14 C13 C12 . . 121.4(2) ?
C14 C13 H13 . . 119.3 ?
C12 C13 H13 . . 119.3 ?
C13 C14 C15 . . 119.0(3) ?
C13 C14 H14 . . 120.5 ?
C15 C14 H14 . . 120.5 ?
C14 C15 C16 . . 121.1(2) ?
C14 C15 C29 . . 119.4(3) ?
C16 C15 C29 . . 119.4(2) ?
C17 C16 C15 . . 119.8(2) ?
C17 C16 H16 . . 120.1 ?
C15 C16 H16 . . 120.1 ?
C16 C17 N2 . . 122.6(2) ?
C16 C17 C12 . . 119.2(2) ?
N2 C17 C12 . . 118.1(2) ?
N2 C18 C19 . . 123.0(2) ?
N2 C18 H18 . . 118.5 ?
C19 C18 H18 . . 118.5 ?
C18 C19 C28 . . 119.0(2) ?
C18 C19 C20 . . 121.5(2) ?
C28 C19 C20 . . 119.4(2) ?
C21 C20 C25 . . 117.5(2) ?
C21 C20 C19 . . 123.4(2) ?
C25 C20 C19 . . 119.1(2) ?
C22 C21 C20 . . 121.1(3) ?
C22 C21 H21 . . 119.5 ?
C20 C21 H21 . . 119.5 ?
C21 C22 C23 . . 121.0(3) ?
C21 C22 H22 . . 119.5 ?
C23 C22 H22 . . 119.5 ?
C24 C23 C22 . . 119.3(3) ?
C24 C23 H23 . . 120.4 ?
C22 C23 H23 . . 120.4 ?
C23 C24 C25 . . 121.0(3) ?
C23 C24 H24 . . 119.5 ?
C25 C24 H24 . . 119.5 ?
C24 C25 C20 . . 120.1(2) ?
C24 C25 C26 . . 120.5(2) ?
C20 C25 C26 . . 119.4(2) ?
C27 C26 C25 . . 122.0(2) ?
C27 C26 H26 . . 119.0 ?
C25 C26 H26 . . 119.0 ?
C26 C27 C28 . . 121.9(2) ?
C26 C27 H27 . . 119.1 ?
C28 C27 H27 . . 119.1 ?
O2 C28 C27 . . 119.4(2) ?
O2 C28 C19 . . 122.5(2) ?
C27 C28 C19 . . 118.1(2) ?
N3 C29 C15 . . 178.4(4) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C2 C3 . . . . -178.9(3) ?
C10 C1 C2 C3 . . . . 2.2(4) ?
C1 C2 C3 C4 . . . . -0.1(4) ?
C2 C3 C4 C5 . . . . 178.6(3) ?
C2 C3 C4 C9 . . . . -1.7(4) ?
C3 C4 C5 C6 . . . . 178.5(3) ?
C9 C4 C5 C6 . . . . -1.2(4) ?
C4 C5 C6 C7 . . . . 0.4(5) ?
C5 C6 C7 C8 . . . . 0.4(5) ?
C6 C7 C8 C9 . . . . -0.5(4) ?
C7 C8 C9 C4 . . . . -0.2(4) ?
C7 C8 C9 C10 . . . . 179.8(3) ?
C5 C4 C9 C8 . . . . 1.0(4) ?
C3 C4 C9 C8 . . . . -178.7(3) ?
C5 C4 C9 C10 . . . . -178.9(3) ?
C3 C4 C9 C10 . . . . 1.3(4) ?
O1 C1 C10 C11 . . . . -4.1(4) ?
C2 C1 C10 C11 . . . . 174.8(2) ?
O1 C1 C10 C9 . . . . 178.7(2) ?
C2 C1 C10 C9 . . . . -2.5(4) ?
C8 C9 C10 C1 . . . . -179.3(3) ?
C4 C9 C10 C1 . . . . 0.7(4) ?
C8 C9 C10 C11 . . . . 3.5(4) ?
C4 C9 C10 C11 . . . . -176.5(2) ?
C12 N1 C11 C10 . . . . -173.5(2) ?
C1 C10 C11 N1 . . . . 4.0(4) ?
C9 C10 C11 N1 . . . . -178.8(3) ?
C11 N1 C12 C13 . . . . 38.8(4) ?
C11 N1 C12 C17 . . . . -143.6(3) ?
C17 C12 C13 C14 . . . . 1.9(4) ?
N1 C12 C13 C14 . . . . 179.5(3) ?
C12 C13 C14 C15 . . . . -0.6(4) ?
C13 C14 C15 C16 . . . . -0.5(4) ?
C13 C14 C15 C29 . . . . -176.9(3) ?
C14 C15 C16 C17 . . . . 0.2(4) ?
C29 C15 C16 C17 . . . . 176.6(3) ?
C15 C16 C17 N2 . . . . -179.4(2) ?
C15 C16 C17 C12 . . . . 1.1(4) ?
C18 N2 C17 C16 . . . . -1.8(4) ?
C18 N2 C17 C12 . . . . 177.7(3) ?
C13 C12 C17 C16 . . . . -2.1(4) ?
N1 C12 C17 C16 . . . . -179.8(2) ?
C13 C12 C17 N2 . . . . 178.3(2) ?
N1 C12 C17 N2 . . . . 0.6(4) ?
C17 N2 C18 C19 . . . . -179.9(3) ?
N2 C18 C19 C28 . . . . 0.9(4) ?
N2 C18 C19 C20 . . . . -179.9(2) ?
C18 C19 C20 C21 . . . . 3.2(4) ?
C28 C19 C20 C21 . . . . -177.6(3) ?
C18 C19 C20 C25 . . . . -176.9(3) ?
C28 C19 C20 C25 . . . . 2.3(4) ?
C25 C20 C21 C22 . . . . 1.2(4) ?
C19 C20 C21 C22 . . . . -178.9(3) ?
C20 C21 C22 C23 . . . . 0.4(5) ?
C21 C22 C23 C24 . . . . -1.3(5) ?
C22 C23 C24 C25 . . . . 0.7(5) ?
C23 C24 C25 C20 . . . . 0.9(5) ?
C23 C24 C25 C26 . . . . 179.4(3) ?
C21 C20 C25 C24 . . . . -1.8(4) ?
C19 C20 C25 C24 . . . . 178.3(3) ?
C21 C20 C25 C26 . . . . 179.7(3) ?
C19 C20 C25 C26 . . . . -0.2(4) ?
C24 C25 C26 C27 . . . . -179.7(3) ?
C20 C25 C26 C27 . . . . -1.2(4) ?
C25 C26 C27 C28 . . . . 0.4(4) ?
C26 C27 C28 O2 . . . . -179.8(3) ?
C26 C27 C28 C19 . . . . 1.7(4) ?
C18 C19 C28 O2 . . . . -2.3(4) ?
C20 C19 C28 O2 . . . . 178.5(2) ?
C18 C19 C28 C27 . . . . 176.2(2) ?
C20 C19 C28 C27 . . . . -3.0(4) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 N1 . 0.84 1.87 2.614(3) 147.3 ?
N2 H2B O2 . 0.88 1.83 2.546(3) 137.4 ?
C13 H13 O2 2_645 0.95 2.51 3.279(3) 138.2 ?
C16 H16 N3 3_666 0.95 2.47 3.419(4) 173.3 ?

####################################################################### 
# 
# 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_Ethan102519b
_database_code_depnum_ccdc_archive 'CCDC 1964323'
loop_
_audit_author_name
_audit_author_address
'John Gorden'
;Auburn University
United States of America
;
_audit_update_record             
;
2019-11-07 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         C87H55Er2N9O8
_chemical_formula_sum            'C87 H55 Er2 N9 O8'
_chemical_formula_iupac          ?
_chemical_formula_weight         1688.92

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3689(8)
_cell_length_b                   18.7929(18)
_cell_length_c                   18.9759(17)
_cell_angle_alpha                107.514(6)
_cell_angle_beta                 95.038(5)
_cell_angle_gamma                104.652(5)
_cell_volume                     3357.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9805
_cell_measurement_theta_min      2.4795
_cell_measurement_theta_max      64.8706
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       'thin plate'
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1680

_exptl_absorpt_coefficient_mu    5.078
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
;
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS DIAMOND'

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            129841
_diffrn_reflns_av_R_equivalents  0.0926
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         65.32
_diffrn_reflns_theta_full        65.32
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

_refine_special_details          'OLEX2 Solvent Mask'

_reflns_number_total             11507
_reflns_number_gt                8493
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1499
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.050
_refine_ls_number_reflns         11507
_refine_ls_number_parameters     955
_refine_ls_number_restraints     3
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0841P)²+7.0507P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.118
_refine_diff_density_min         -1.499
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00010(3)

loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.293 0.164 0.822 50.0 5.1 'water molecule'
2 -0.039 0.405 0.866 17.0 0.0 ?
3 0.039 0.595 0.134 17.0 1.0 ?
4 -0.293 0.836 0.178 50.0 4.5 'water molecule'
5 0.500 0.500 0.500 28.6 16.4 'water molecule'

_smtbx_masks_special_details     ?


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -9.4367 3.9380 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
'Bruker Instrument Service, BIS, v6.2.6 (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  'APEX3 v2018.1-0 (Bruker AXS Inc., 2017)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
H H7WA 0.224(8) 0.504(6) 0.529(5) 0.11(4) Uiso d . . D 1 . .
H H7WB 0.106(12) 0.49(3) 0.515(13) 0.9(5) Uiso d . . D 1 . .
Er Er01 0.16134(3) 0.64772(2) 0.61886(2) 0.03266(13) Uani d . . . 1 . .
C C1 -0.0602(6) 0.5834(4) 0.7130(4) 0.0419(16) Uani d . . . 1 . .
Er Er02 0.53432(3) 0.69247(2) 0.70002(2) 0.03427(13) Uani d . . . 1 . .
C C2 -0.1518(7) 0.5138(4) 0.7122(4) 0.0487(18) Uani d . . . 1 . .
H H2 -0.189164 0.472557 0.665848 0.058 Uiso calc U . R 1 . .
O O1 0.6826(4) 0.6930(3) 0.6217(2) 0.0407(10) Uani d . . . 1 . .
O O2 0.5086(5) 0.5649(3) 0.6630(2) 0.0430(11) Uani d . . . 1 . .
O O3 0.3812(4) 0.6784(2) 0.5953(2) 0.0314(9) Uani d . . . 1 . .
C C3 -0.1881(7) 0.5044(5) 0.7772(4) 0.0531(18) Uani d . . . 1 . .
H H3 -0.248781 0.45638 0.775381 0.064 Uiso calc U . R 1 . .
O O4 0.3114(4) 0.6480(2) 0.7181(2) 0.0331(9) Uani d . . . 1 . .
C C4 -0.1368(7) 0.5652(4) 0.8470(4) 0.0457(16) Uani d . . . 1 . .
O O5 0.0477(4) 0.6286(2) 0.5063(2) 0.0364(10) Uani d . . . 1 . .
C C5 -0.1694(8) 0.5533(5) 0.9154(4) 0.0533(18) Uani d . . . 1 . .
H H5 -0.226048 0.504272 0.914075 0.064 Uiso calc U . R 1 . .
O O6 -0.0180(4) 0.5857(3) 0.6506(2) 0.0421(11) Uani d . . . 1 . .
C C6 -0.1187(8) 0.6126(5) 0.9826(4) 0.055(2) Uani d . . . 1 . .
H H6 -0.141978 0.604984 1.027648 0.066 Uiso calc U . R 1 . .
O O7W 0.1654(5) 0.5190(2) 0.5527(2) 0.0382(10) Uani d . . D 1 . .
C C87 0.9163(10) 0.9210(6) 1.0430(6) 0.081(3) Uani d . . . 1 . .
N N1 0.1819(5) 0.7761(3) 0.6082(3) 0.0376(12) Uani d . . . 1 . .
N N2 0.1177(5) 0.7410(3) 0.7287(3) 0.0368(12) Uani d . . . 1 . .
N N3 0.3961(10) 1.0697(6) 0.9380(6) 0.106(3) Uani d . . . 1 . .
N N4 0.5461(5) 0.8235(3) 0.6865(3) 0.0350(12) Uani d . . . 1 . .
N N5 0.4844(5) 0.7905(3) 0.8071(3) 0.0354(12) Uani d . . . 1 . .
N N6 0.7599(8) 1.1154(4) 1.0188(4) 0.075(2) Uani d . . . 1 . .
N N7 0.7563(5) 0.7781(3) 0.7730(3) 0.0384(12) Uani d . . . 1 . .
C C7 -0.0339(8) 0.6835(5) 0.9853(4) 0.0548(19) Uani d . . . 1 . .
H H7 0.003164 0.723439 1.032445 0.066 Uiso calc U . R 1 . .
N N8 0.6072(5) 0.6609(3) 0.8100(3) 0.0431(14) Uani d . . . 1 . .
C C8 -0.0023(7) 0.6970(4) 0.9208(4) 0.0473(17) Uani d . . . 1 . .
H H8 0.055235 0.746596 0.924365 0.057 Uiso calc U . R 1 . .
N N9 0.9789(10) 0.9786(6) 1.0955(5) 0.110(3) Uani d . . . 1 . .
C C9 -0.0534(6) 0.6388(4) 0.8486(4) 0.0415(15) Uani d . . . 1 . .
C C10 -0.0184(6) 0.6482(4) 0.7802(4) 0.0396(15) Uani d . . . 1 . .
C C11 0.0541(6) 0.7232(4) 0.7804(3) 0.0417(16) Uani d . . . 1 . .
H H11 0.05673 0.765897 0.823516 0.05 Uiso calc U . R 1 . .
C C12 0.1852(6) 0.8206(4) 0.7411(4) 0.0436(16) Uani d . . . 1 . .
C C13 0.2230(7) 0.8802(4) 0.8114(4) 0.057(2) Uani d . . . 1 . .
H H13 0.201128 0.869675 0.855522 0.068 Uiso calc U . R 1 . .
C C14 0.2943(8) 0.9559(4) 0.8146(6) 0.072(3) Uani d . . . 1 . .
C C29 0.3486(11) 1.0182(6) 0.8788(6) 0.090(3) Uani d . . . 1 . .
C C28 0.0580(6) 0.6631(4) 0.4560(4) 0.0384(15) Uani d . . . 1 . .
C C27 -0.0034(8) 0.6170(4) 0.3804(4) 0.060(2) Uani d . . . 1 . .
H H27 -0.048212 0.563 0.368538 0.072 Uiso calc U . R 1 . .
C C26 0.0007(10) 0.6485(5) 0.3254(5) 0.072(3) Uani d . . . 1 . .
H H26 -0.043726 0.616246 0.275938 0.087 Uiso calc U . R 1 . .
C C25 0.0684(8) 0.7275(5) 0.3384(5) 0.058(2) Uani d . . . 1 . .
C C24 0.0741(11) 0.7587(6) 0.2793(6) 0.082(3) Uani d . . . 1 . .
H H24 0.030929 0.725775 0.229805 0.099 Uiso calc U . R 1 . .
C C23 0.1402(13) 0.8348(7) 0.2920(7) 0.099(4) Uani d . . . 1 . .
H H23 0.14198 0.855416 0.252045 0.118 Uiso calc U . R 1 . .
C C22 0.2045(14) 0.8817(6) 0.3637(7) 0.104(4) Uani d . . . 1 . .
H H22 0.250759 0.934949 0.372583 0.125 Uiso calc U . R 1 . .
C C21 0.2040(11) 0.8537(5) 0.4233(6) 0.077(3) Uani d . . . 1 . .
H H21 0.252482 0.887021 0.471695 0.093 Uiso calc U . R 1 . .
C C20 0.1311(7) 0.7751(4) 0.4120(4) 0.0511(18) Uani d . . . 1 . .
C C19 0.1222(6) 0.7419(4) 0.4729(4) 0.0401(15) Uani d . . . 1 . .
C C18 0.1666(6) 0.7944(4) 0.5471(4) 0.0439(16) Uani d . . . 1 . .
H H18 0.187593 0.848457 0.553481 0.053 Uiso calc U . R 1 . .
C C17 0.2207(6) 0.8397(4) 0.6772(4) 0.0407(16) Uani d . . . 1 . .
C C16 0.2930(7) 0.9156(4) 0.6853(5) 0.056(2) Uani d . . . 1 . .
H H16 0.317687 0.92726 0.642074 0.067 Uiso calc U . R 1 . .
C C15 0.3303(8) 0.9747(5) 0.7540(6) 0.068(3) Uani d . . . 1 . .
H H15 0.37921 1.026512 0.758579 0.082 Uiso calc U . R 1 . .
C C30 0.2899(6) 0.6364(3) 0.7827(3) 0.0306(13) Uani d . . . 1 . .
C C31 0.2138(6) 0.5622(4) 0.7810(4) 0.0345(14) Uani d . . . 1 . .
H H31 0.178364 0.521673 0.734006 0.041 Uiso calc U . R 1 . .
C C32 0.1898(6) 0.5471(4) 0.8459(4) 0.0388(14) Uani d . . . 1 . .
H H32 0.138076 0.496494 0.84308 0.047 Uiso calc U . R 1 . .
C C33 0.2410(7) 0.6059(4) 0.9169(4) 0.0425(16) Uani d . . . 1 . .
C C34 0.2161(8) 0.5900(5) 0.9840(4) 0.0507(18) Uani d . . . 1 . .
H H34 0.162706 0.53979 0.981329 0.061 Uiso calc U . R 1 . .
C C35 0.2691(8) 0.6471(5) 1.0526(4) 0.057(2) Uani d . . . 1 . .
H H35 0.253076 0.636018 1.097287 0.068 Uiso calc U . R 1 . .
C C36 0.3460(8) 0.7209(5) 1.0570(4) 0.0537(19) Uani d . . . 1 . .
H H36 0.38258 0.759926 1.104815 0.064 Uiso calc U . R 1 . .
C C37 0.3700(7) 0.7382(4) 0.9929(4) 0.0452(16) Uani d . . . 1 . .
H H37 0.423272 0.789007 0.997005 0.054 Uiso calc U . R 1 . .
C C38 0.3164(6) 0.6815(4) 0.9210(3) 0.0375(14) Uani d . . . 1 . .
C C39 0.3412(6) 0.6968(4) 0.8519(3) 0.0348(14) Uani d . . . 1 . .
C C40 0.4130(6) 0.7749(3) 0.8562(3) 0.0349(14) Uani d . . . 1 . .
H H40 0.40763 0.817215 0.897313 0.042 Uiso calc U . R 1 . .
C C41 0.5537(6) 0.8711(4) 0.8184(4) 0.0404(15) Uani d . . . 1 . .
C C42 0.5959(6) 0.9291(4) 0.8884(4) 0.0462(17) Uani d . . . 1 . .
H H42 0.573664 0.919088 0.932674 0.055 Uiso calc U . R 1 . .
C C43 0.6737(7) 1.0039(4) 0.8909(4) 0.0503(19) Uani d . . . 1 . .
C C57 0.4143(6) 0.7037(4) 0.5386(4) 0.0360(14) Uani d . . . 1 . .
C C56 0.3699(6) 0.6510(4) 0.4642(3) 0.0383(14) Uani d . . . 1 . .
H H56 0.322481 0.598027 0.455854 0.046 Uiso calc U . R 1 . .
C C55 0.3932(7) 0.6744(4) 0.4051(4) 0.0441(16) Uani d . . . 1 . .
H H55 0.363432 0.637161 0.355909 0.053 Uiso calc U . R 1 . .
C C54 0.4604(7) 0.7523(4) 0.4136(4) 0.0508(18) Uani d . . . 1 . .
C C53 0.4842(9) 0.7759(5) 0.3503(5) 0.072(3) Uani d . . . 1 . .
H H53 0.451491 0.739265 0.301065 0.087 Uiso calc U . R 1 . .
C C52 0.5542(11) 0.8514(6) 0.3604(5) 0.085(3) Uani d . . . 1 . .
H H52 0.569559 0.866875 0.317801 0.103 Uiso calc U . R 1 . .
C C51 0.6027(10) 0.9053(5) 0.4314(5) 0.078(3) Uani d . . . 1 . .
H H51 0.650014 0.95769 0.437141 0.094 Uiso calc U . R 1 . .
C C50 0.5836(8) 0.8846(5) 0.4938(5) 0.062(2) Uani d . . . 1 . .
H H50 0.620454 0.922325 0.542239 0.075 Uiso calc U . R 1 . .
C C49 0.5090(7) 0.8070(4) 0.4870(4) 0.0457(16) Uani d . . . 1 . .
C C48 0.4852(6) 0.7812(4) 0.5501(4) 0.0364(14) Uani d . . . 1 . .
C C47 0.5278(6) 0.8381(4) 0.6254(4) 0.0426(16) Uani d . . . 1 . .
H H47 0.543637 0.891443 0.629617 0.051 Uiso calc U . R 1 . .
C C46 0.5884(6) 0.8871(4) 0.7540(4) 0.0378(14) Uani d . . . 1 . .
C C45 0.6683(7) 0.9612(4) 0.7611(4) 0.0494(18) Uani d . . . 1 . .
H H45 0.694745 0.971095 0.71743 0.059 Uiso calc U . R 1 . .
C C44 0.7102(7) 1.0203(4) 0.8286(4) 0.0505(18) Uani d . . . 1 . .
H H44 0.762796 1.071066 0.832185 0.061 Uiso calc U . R 1 . .
C C58 0.7189(8) 1.0653(5) 0.9615(5) 0.058(2) Uani d . . . 1 . .
C C59 0.7657(6) 0.7516(4) 0.6125(4) 0.0384(15) Uani d . . . 1 . .
C C60 0.7872(6) 0.7473(4) 0.5378(4) 0.0451(17) Uani d . . . 1 . .
H H60 0.746354 0.699527 0.497758 0.054 Uiso calc U . R 1 . .
C C61 0.8639(7) 0.8090(4) 0.5223(4) 0.0479(17) Uani d . . . 1 . .
H H61 0.872601 0.804084 0.471789 0.057 Uiso calc U . R 1 . .
C C62 0.9317(6) 0.8813(4) 0.5809(4) 0.0461(17) Uani d . . . 1 . .
C C63 1.0060(7) 0.9459(4) 0.5646(5) 0.057(2) Uani d . . . 1 . .
H H63 1.014645 0.941255 0.514093 0.068 Uiso calc U . R 1 . .
C C64 1.0665(8) 1.0159(4) 0.6208(5) 0.059(2) Uani d . . . 1 . .
H H64 1.116019 1.059553 0.609112 0.071 Uiso calc U . R 1 . .
C C65 1.0553(8) 1.0228(5) 0.6940(5) 0.061(2) Uani d . . . 1 . .
H H65 1.096061 1.071822 0.732419 0.074 Uiso calc U . R 1 . .
C C66 0.9854(7) 0.9595(4) 0.7133(4) 0.0495(18) Uani d . . . 1 . .
H H66 0.980426 0.965116 0.764346 0.059 Uiso calc U . R 1 . .
C C67 0.9219(6) 0.8867(4) 0.6560(4) 0.0451(16) Uani d . . . 1 . .
C C68 0.8424(6) 0.8198(4) 0.6719(4) 0.0402(15) Uani d . . . 1 . .
C C69 0.8450(6) 0.8227(4) 0.7485(4) 0.0432(16) Uani d . . . 1 . .
H H69 0.918516 0.860923 0.784688 0.052 Uiso calc U . R 1 . .
C C70 0.7722(7) 0.7866(4) 0.8513(4) 0.0472(18) Uani d . . . 1 . .
C C71 0.8545(8) 0.8534(5) 0.9078(4) 0.060(2) Uani d . . . 1 . .
H H71 0.913353 0.89462 0.896589 0.073 Uiso calc U . R 1 . .
C C72 0.8465(9) 0.8569(6) 0.9835(4) 0.070(3) Uani d . . . 1 . .
C C73 0.7600(10) 0.7986(6) 1.0013(5) 0.072(3) Uani d . . . 1 . .
H H73 0.754729 0.803391 1.052176 0.086 Uiso calc U . R 1 . .
C C74 0.6825(9) 0.7341(5) 0.9445(4) 0.059(2) Uani d . . . 1 . .
H H74 0.622796 0.693455 0.956217 0.071 Uiso calc U . R 1 . .
C C75 0.6885(7) 0.7261(5) 0.8698(4) 0.0507(19) Uani d . . . 1 . .
C C76 0.5747(7) 0.5939(4) 0.8206(4) 0.0454(17) Uani d . . . 1 . .
H H76 0.610781 0.593108 0.868092 0.054 Uiso calc U . R 1 . .
C C77 0.4904(7) 0.5211(4) 0.7682(4) 0.0415(15) Uani d . . . 1 . .
C C78 0.4389(7) 0.4558(5) 0.7952(4) 0.0491(18) Uani d . . . 1 . .
C C79 0.4555(8) 0.4634(6) 0.8719(4) 0.061(2) Uani d . . . 1 . .
H H79 0.502596 0.512503 0.908698 0.074 Uiso calc U . R 1 . .
C C80 0.4034(9) 0.3996(7) 0.8939(5) 0.074(3) Uani d . . . 1 . .
H H80 0.417707 0.405401 0.945736 0.088 Uiso calc U . R 1 . .
C C81 0.3317(11) 0.3281(6) 0.8427(6) 0.081(3) Uani d . . . 1 . .
H H81 0.297213 0.284616 0.858411 0.097 Uiso calc U . R 1 . .
C C82 0.3113(11) 0.3213(6) 0.7693(6) 0.080(3) Uani d . . . 1 . .
H H82 0.259024 0.272505 0.733702 0.096 Uiso calc U . R 1 . .
C C83 0.3646(9) 0.3836(5) 0.7439(4) 0.057(2) Uani d . . . 1 . .
C C84 0.3423(10) 0.3754(5) 0.6666(5) 0.066(2) Uani d . . . 1 . .
H H84 0.292118 0.325956 0.631282 0.08 Uiso calc U . R 1 . .
C C85 0.3897(8) 0.4354(4) 0.6412(4) 0.0527(19) Uani d . . . 1 . .
H H85 0.37196 0.42684 0.588855 0.063 Uiso calc U . R 1 . .
C C86 0.4652(7) 0.5109(4) 0.6909(4) 0.0410(15) Uani d . . . 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Er01 O6 . 2.167(4) ?
Er01 O5 . 2.228(4) ?
Er01 O3 . 2.324(4) ?
Er01 O4 . 2.333(4) ?
Er01 O7W . 2.379(4) ?
Er01 N1 . 2.439(5) ?
Er01 N2 . 2.447(5) ?
Er01 Er02 . 3.8164(6) ?
C1 O6 . 1.307(8) ?
C1 C2 . 1.404(10) ?
C1 C10 . 1.415(9) ?
Er02 O2 . 2.223(4) ?
Er02 O1 . 2.231(4) ?
Er02 O3 . 2.337(4) ?
Er02 O4 . 2.344(4) ?
Er02 N8 . 2.444(6) ?
Er02 N7 . 2.456(5) ?
Er02 N5 . 2.491(5) ?
Er02 N4 . 2.525(5) ?
C2 C3 . 1.368(10) ?
C2 H2 . 0.95 ?
O1 C59 . 1.283(8) ?
O2 C86 . 1.284(8) ?
O3 C57 . 1.338(7) ?
C3 C4 . 1.415(10) ?
C3 H3 . 0.95 ?
O4 C30 . 1.336(7) ?
C4 C9 . 1.424(10) ?
C4 C5 . 1.437(10) ?
O5 C28 . 1.302(8) ?
C5 C6 . 1.369(10) ?
C5 H5 . 0.95 ?
C6 C7 . 1.382(11) ?
C6 H6 . 0.95 ?
O7W H7WA . 0.85(2) ?
O7W H7WB . 0.84(2) ?
C87 N9 . 1.211(12) ?
C87 C72 . 1.360(12) ?
N1 C18 . 1.313(9) ?
N1 C17 . 1.423(8) ?
N2 C11 . 1.308(8) ?
N2 C12 . 1.419(8) ?
N3 C29 . 1.205(12) ?
N4 C47 . 1.280(8) ?
N4 C46 . 1.406(8) ?
N5 C40 . 1.296(8) ?
N5 C41 . 1.443(8) ?
N6 C58 . 1.162(10) ?
N7 C69 . 1.298(9) ?
N7 C70 . 1.436(9) ?
C7 C8 . 1.373(10) ?
C7 H7 . 0.95 ?
N8 C76 . 1.300(9) ?
N8 C75 . 1.405(9) ?
C8 C9 . 1.425(9) ?
C8 H8 . 0.95 ?
C9 C10 . 1.425(9) ?
C10 C11 . 1.420(10) ?
C11 H11 . 0.95 ?
C12 C13 . 1.405(9) ?
C12 C17 . 1.417(10) ?
C13 C14 . 1.408(12) ?
C13 H13 . 0.95 ?
C14 C15 . 1.358(14) ?
C14 C29 . 1.362(12) ?
C28 C19 . 1.385(9) ?
C28 C27 . 1.424(10) ?
C27 C26 . 1.344(10) ?
C27 H27 . 0.95 ?
C26 C25 . 1.406(11) ?
C26 H26 . 0.95 ?
C25 C20 . 1.403(11) ?
C25 C24 . 1.412(11) ?
C24 C23 . 1.357(13) ?
C24 H24 . 0.95 ?
C23 C22 . 1.376(15) ?
C23 H23 . 0.95 ?
C22 C21 . 1.382(13) ?
C22 H22 . 0.95 ?
C21 C20 . 1.419(11) ?
C21 H21 . 0.95 ?
C20 C19 . 1.468(10) ?
C19 C18 . 1.410(9) ?
C18 H18 . 0.95 ?
C17 C16 . 1.389(9) ?
C16 C15 . 1.380(12) ?
C16 H16 . 0.95 ?
C15 H15 . 0.95 ?
C30 C39 . 1.402(8) ?
C30 C31 . 1.408(8) ?
C31 C32 . 1.374(9) ?
C31 H31 . 0.95 ?
C32 C33 . 1.414(9) ?
C32 H32 . 0.95 ?
C33 C38 . 1.413(10) ?
C33 C34 . 1.422(9) ?
C34 C35 . 1.372(10) ?
C34 H34 . 0.95 ?
C35 C36 . 1.388(11) ?
C35 H35 . 0.95 ?
C36 C37 . 1.379(10) ?
C36 H36 . 0.95 ?
C37 C38 . 1.413(9) ?
C37 H37 . 0.95 ?
C38 C39 . 1.456(9) ?
C39 C40 . 1.441(9) ?
C40 H40 . 0.95 ?
C41 C42 . 1.389(9) ?
C41 C46 . 1.398(9) ?
C42 C43 . 1.417(10) ?
C42 H42 . 0.95 ?
C43 C44 . 1.369(11) ?
C43 C58 . 1.425(10) ?
C57 C48 . 1.396(9) ?
C57 C56 . 1.414(9) ?
C56 C55 . 1.342(9) ?
C56 H56 . 0.95 ?
C55 C54 . 1.405(10) ?
C55 H55 . 0.95 ?
C54 C49 . 1.415(10) ?
C54 C53 . 1.420(10) ?
C53 C52 . 1.367(12) ?
C53 H53 . 0.95 ?
C52 C51 . 1.378(13) ?
C52 H52 . 0.95 ?
C51 C50 . 1.368(11) ?
C51 H51 . 0.95 ?
C50 C49 . 1.429(10) ?
C50 H50 . 0.95 ?
C49 C48 . 1.440(9) ?
C48 C47 . 1.453(9) ?
C47 H47 . 0.95 ?
C46 C45 . 1.389(9) ?
C45 C44 . 1.366(10) ?
C45 H45 . 0.95 ?
C44 H44 . 0.95 ?
C59 C68 . 1.416(9) ?
C59 C60 . 1.436(9) ?
C60 C61 . 1.357(10) ?
C60 H60 . 0.95 ?
C61 C62 . 1.431(10) ?
C61 H61 . 0.95 ?
C62 C63 . 1.400(10) ?
C62 C67 . 1.412(10) ?
C63 C64 . 1.372(11) ?
C63 H63 . 0.95 ?
C64 C65 . 1.374(11) ?
C64 H64 . 0.95 ?
C65 C66 . 1.395(11) ?
C65 H65 . 0.95 ?
C66 C67 . 1.418(9) ?
C66 H66 . 0.95 ?
C67 C68 . 1.449(10) ?
C68 C69 . 1.436(10) ?
C69 H69 . 0.95 ?
C70 C71 . 1.393(10) ?
C70 C75 . 1.401(11) ?
C71 C72 . 1.427(12) ?
C71 H71 . 0.95 ?
C72 C73 . 1.378(13) ?
C73 C74 . 1.358(12) ?
C73 H73 . 0.95 ?
C74 C75 . 1.389(10) ?
C74 H74 . 0.95 ?
C76 C77 . 1.431(10) ?
C76 H76 . 0.95 ?
C77 C86 . 1.412(9) ?
C77 C78 . 1.467(10) ?
C78 C83 . 1.388(11) ?
C78 C79 . 1.410(10) ?
C79 C80 . 1.384(12) ?
C79 H79 . 0.95 ?
C80 C81 . 1.372(13) ?
C80 H80 . 0.95 ?
C81 C82 . 1.351(12) ?
C81 H81 . 0.95 ?
C82 C83 . 1.404(11) ?
C82 H82 . 0.95 ?
C83 C84 . 1.420(11) ?
C84 C85 . 1.354(11) ?
C84 H84 . 0.95 ?
C85 C86 . 1.421(10) ?
C85 H85 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O6 Er01 O5 . . 91.93(16) ?
O6 Er01 O3 . . 158.68(16) ?
O5 Er01 O3 . . 99.48(15) ?
O6 Er01 O4 . . 94.78(15) ?
O5 Er01 O4 . . 165.07(15) ?
O3 Er01 O4 . . 70.22(14) ?
O6 Er01 O7W . . 82.77(17) ?
O5 Er01 O7W . . 79.44(15) ?
O3 Er01 O7W . . 81.71(15) ?
O4 Er01 O7W . . 88.18(14) ?
O6 Er01 N1 . . 120.50(17) ?
O5 Er01 N1 . . 72.85(16) ?
O3 Er01 N1 . . 80.29(15) ?
O4 Er01 N1 . . 114.51(16) ?
O7W Er01 N1 . . 143.73(17) ?
O6 Er01 N2 . . 73.33(17) ?
O5 Er01 N2 . . 118.29(16) ?
O3 Er01 N2 . . 115.62(15) ?
O4 Er01 N2 . . 76.48(15) ?
O7W Er01 N2 . . 150.14(17) ?
N1 Er01 N2 . . 65.88(18) ?
O6 Er01 Er02 . . 129.62(12) ?
O5 Er01 Er02 . . 134.45(11) ?
O3 Er01 Er02 . . 35.14(10) ?
O4 Er01 Er02 . . 35.41(10) ?
O7W Er01 Er02 . . 87.40(11) ?
N1 Er01 Er02 . . 95.48(12) ?
N2 Er01 Er02 . . 94.12(12) ?
O6 C1 C2 . . 118.2(6) ?
O6 C1 C10 . . 122.6(6) ?
C2 C1 C10 . . 119.3(6) ?
O2 Er02 O1 . . 83.83(16) ?
O2 Er02 O3 . . 91.76(15) ?
O1 Er02 O3 . . 83.73(15) ?
O2 Er02 O4 . . 80.54(15) ?
O1 Er02 O4 . . 148.63(14) ?
O3 Er02 O4 . . 69.81(14) ?
O2 Er02 N8 . . 72.37(18) ?
O1 Er02 N8 . . 113.51(17) ?
O3 Er02 N8 . . 154.29(18) ?
O4 Er02 N8 . . 87.34(16) ?
O2 Er02 N7 . . 116.40(17) ?
O1 Er02 N7 . . 72.01(16) ?
O3 Er02 N7 . . 139.53(17) ?
O4 Er02 N7 . . 139.36(15) ?
N8 Er02 N7 . . 66.1(2) ?
O2 Er02 N5 . . 136.66(17) ?
O1 Er02 N5 . . 136.57(16) ?
O3 Er02 N5 . . 105.36(15) ?
O4 Er02 N5 . . 69.23(15) ?
N8 Er02 N5 . . 75.82(17) ?
N7 Er02 N5 . . 74.58(16) ?
O2 Er02 N4 . . 157.24(17) ?
O1 Er02 N4 . . 81.92(16) ?
O3 Er02 N4 . . 69.14(15) ?
O4 Er02 N4 . . 103.06(15) ?
N8 Er02 N4 . . 129.84(18) ?
N7 Er02 N4 . . 75.63(17) ?
N5 Er02 N4 . . 63.35(17) ?
O2 Er02 Er01 . . 88.88(12) ?
O1 Er02 Er01 . . 117.98(11) ?
O3 Er02 Er01 . . 34.92(10) ?
O4 Er02 Er01 . . 35.22(10) ?
N8 Er02 Er01 . . 122.36(14) ?
N7 Er02 Er01 . . 154.32(12) ?
N5 Er02 Er01 . . 83.94(11) ?
N4 Er02 Er01 . . 82.30(11) ?
C3 C2 C1 . . 121.0(7) ?
C3 C2 H2 . . 119.5 ?
C1 C2 H2 . . 119.5 ?
C59 O1 Er02 . . 128.8(4) ?
C86 O2 Er02 . . 134.3(4) ?
C57 O3 Er01 . . 123.0(3) ?
C57 O3 Er02 . . 124.9(3) ?
Er01 O3 Er02 . . 109.94(16) ?
C2 C3 C4 . . 121.0(7) ?
C2 C3 H3 . . 119.5 ?
C4 C3 H3 . . 119.5 ?
C30 O4 Er01 . . 130.8(3) ?
C30 O4 Er02 . . 119.2(3) ?
Er01 O4 Er02 . . 109.38(16) ?
C3 C4 C9 . . 119.1(6) ?
C3 C4 C5 . . 120.5(7) ?
C9 C4 C5 . . 120.3(6) ?
C28 O5 Er01 . . 136.9(4) ?
C6 C5 C4 . . 119.9(8) ?
C6 C5 H5 . . 120.1 ?
C4 C5 H5 . . 120.1 ?
C1 O6 Er01 . . 136.9(4) ?
C5 C6 C7 . . 120.5(7) ?
C5 C6 H6 . . 119.8 ?
C7 C6 H6 . . 119.8 ?
Er01 O7W H7WA . . 130.(8) ?
Er01 O7W H7WB . . 120.(10) ?
H7WA O7W H7WB . . 88.(3) ?
N9 C87 C72 . . 179.3(13) ?
C18 N1 C17 . . 115.9(6) ?
C18 N1 Er01 . . 128.5(4) ?
C17 N1 Er01 . . 115.6(4) ?
C11 N2 C12 . . 118.5(5) ?
C11 N2 Er01 . . 125.7(4) ?
C12 N2 Er01 . . 115.2(4) ?
C47 N4 C46 . . 117.7(6) ?
C47 N4 Er02 . . 127.2(4) ?
C46 N4 Er02 . . 114.9(4) ?
C40 N5 C41 . . 118.5(5) ?
C40 N5 Er02 . . 125.6(4) ?
C41 N5 Er02 . . 115.6(4) ?
C69 N7 C70 . . 120.4(6) ?
C69 N7 Er02 . . 124.8(4) ?
C70 N7 Er02 . . 113.9(4) ?
C8 C7 C6 . . 121.0(7) ?
C8 C7 H7 . . 119.5 ?
C6 C7 H7 . . 119.5 ?
C76 N8 C75 . . 117.8(6) ?
C76 N8 Er02 . . 128.5(5) ?
C75 N8 Er02 . . 113.6(5) ?
C7 C8 C9 . . 121.9(7) ?
C7 C8 H8 . . 119.0 ?
C9 C8 H8 . . 119.0 ?
C4 C9 C8 . . 116.4(6) ?
C4 C9 C10 . . 119.1(6) ?
C8 C9 C10 . . 124.3(7) ?
C1 C10 C11 . . 121.0(6) ?
C1 C10 C9 . . 119.7(6) ?
C11 C10 C9 . . 119.2(6) ?
N2 C11 C10 . . 128.1(6) ?
N2 C11 H11 . . 116.0 ?
C10 C11 H11 . . 116.0 ?
C13 C12 C17 . . 118.5(7) ?
C13 C12 N2 . . 125.2(7) ?
C17 C12 N2 . . 116.3(6) ?
C12 C13 C14 . . 118.2(9) ?
C12 C13 H13 . . 120.9 ?
C14 C13 H13 . . 120.9 ?
C15 C14 C29 . . 110.4(10) ?
C15 C14 C13 . . 123.9(8) ?
C29 C14 C13 . . 125.3(11) ?
N3 C29 C14 . . 175.6(14) ?
O5 C28 C19 . . 123.4(6) ?
O5 C28 C27 . . 117.6(6) ?
C19 C28 C27 . . 119.0(6) ?
C26 C27 C28 . . 121.2(7) ?
C26 C27 H27 . . 119.4 ?
C28 C27 H27 . . 119.4 ?
C27 C26 C25 . . 122.5(8) ?
C27 C26 H26 . . 118.7 ?
C25 C26 H26 . . 118.7 ?
C20 C25 C26 . . 118.3(7) ?
C20 C25 C24 . . 120.3(8) ?
C26 C25 C24 . . 121.4(8) ?
C23 C24 C25 . . 121.2(9) ?
C23 C24 H24 . . 119.4 ?
C25 C24 H24 . . 119.4 ?
C24 C23 C22 . . 119.0(9) ?
C24 C23 H23 . . 120.5 ?
C22 C23 H23 . . 120.5 ?
C23 C22 C21 . . 122.1(10) ?
C23 C22 H22 . . 119.0 ?
C21 C22 H22 . . 119.0 ?
C22 C21 C20 . . 120.0(9) ?
C22 C21 H21 . . 120.0 ?
C20 C21 H21 . . 120.0 ?
C25 C20 C21 . . 117.3(7) ?
C25 C20 C19 . . 119.5(6) ?
C21 C20 C19 . . 123.1(7) ?
C28 C19 C18 . . 123.0(6) ?
C28 C19 C20 . . 119.3(6) ?
C18 C19 C20 . . 117.3(6) ?
N1 C18 C19 . . 126.5(6) ?
N1 C18 H18 . . 116.8 ?
C19 C18 H18 . . 116.8 ?
C16 C17 C12 . . 119.8(7) ?
C16 C17 N1 . . 124.8(7) ?
C12 C17 N1 . . 115.4(6) ?
C15 C16 C17 . . 122.3(9) ?
C15 C16 H16 . . 118.9 ?
C17 C16 H16 . . 118.9 ?
C14 C15 C16 . . 117.3(8) ?
C14 C15 H15 . . 121.3 ?
C16 C15 H15 . . 121.3 ?
O4 C30 C39 . . 121.3(6) ?
O4 C30 C31 . . 119.1(5) ?
C39 C30 C31 . . 119.7(6) ?
C32 C31 C30 . . 121.3(6) ?
C32 C31 H31 . . 119.3 ?
C30 C31 H31 . . 119.3 ?
C31 C32 C33 . . 121.0(6) ?
C31 C32 H32 . . 119.5 ?
C33 C32 H32 . . 119.5 ?
C38 C33 C32 . . 119.4(6) ?
C38 C33 C34 . . 119.8(6) ?
C32 C33 C34 . . 120.8(7) ?
C35 C34 C33 . . 120.2(7) ?
C35 C34 H34 . . 119.9 ?
C33 C34 H34 . . 119.9 ?
C34 C35 C36 . . 120.3(7) ?
C34 C35 H35 . . 119.9 ?
C36 C35 H35 . . 119.9 ?
C37 C36 C35 . . 120.8(7) ?
C37 C36 H36 . . 119.6 ?
C35 C36 H36 . . 119.6 ?
C36 C37 C38 . . 120.9(7) ?
C36 C37 H37 . . 119.6 ?
C38 C37 H37 . . 119.6 ?
C33 C38 C37 . . 118.1(6) ?
C33 C38 C39 . . 119.1(6) ?
C37 C38 C39 . . 122.7(6) ?
C30 C39 C40 . . 121.6(6) ?
C30 C39 C38 . . 119.5(6) ?
C40 C39 C38 . . 118.9(5) ?
N5 C40 C39 . . 123.7(6) ?
N5 C40 H40 . . 118.1 ?
C39 C40 H40 . . 118.1 ?
C42 C41 C46 . . 120.5(6) ?
C42 C41 N5 . . 123.8(7) ?
C46 C41 N5 . . 115.4(5) ?
C41 C42 C43 . . 117.1(7) ?
C41 C42 H42 . . 121.5 ?
C43 C42 H42 . . 121.5 ?
C44 C43 C42 . . 123.2(7) ?
C44 C43 C58 . . 117.7(7) ?
C42 C43 C58 . . 119.0(8) ?
O3 C57 C48 . . 122.3(6) ?
O3 C57 C56 . . 118.9(6) ?
C48 C57 C56 . . 118.8(6) ?
C55 C56 C57 . . 121.3(6) ?
C55 C56 H56 . . 119.3 ?
C57 C56 H56 . . 119.3 ?
C56 C55 C54 . . 122.1(6) ?
C56 C55 H55 . . 119.0 ?
C54 C55 H55 . . 119.0 ?
C55 C54 C49 . . 118.8(6) ?
C55 C54 C53 . . 121.2(7) ?
C49 C54 C53 . . 119.9(7) ?
C52 C53 C54 . . 120.0(8) ?
C52 C53 H53 . . 120.0 ?
C54 C53 H53 . . 120.0 ?
C53 C52 C51 . . 120.8(9) ?
C53 C52 H52 . . 119.6 ?
C51 C52 H52 . . 119.6 ?
C50 C51 C52 . . 121.0(8) ?
C50 C51 H51 . . 119.5 ?
C52 C51 H51 . . 119.5 ?
C51 C50 C49 . . 120.8(8) ?
C51 C50 H50 . . 119.6 ?
C49 C50 H50 . . 119.6 ?
C54 C49 C50 . . 117.4(7) ?
C54 C49 C48 . . 118.7(6) ?
C50 C49 C48 . . 123.8(7) ?
C57 C48 C49 . . 120.2(6) ?
C57 C48 C47 . . 120.8(6) ?
C49 C48 C47 . . 118.9(6) ?
N4 C47 C48 . . 126.3(6) ?
N4 C47 H47 . . 116.9 ?
C48 C47 H47 . . 116.9 ?
C45 C46 C41 . . 119.2(6) ?
C45 C46 N4 . . 124.7(6) ?
C41 C46 N4 . . 116.0(6) ?
C44 C45 C46 . . 122.3(7) ?
C44 C45 H45 . . 118.8 ?
C46 C45 H45 . . 118.8 ?
C45 C44 C43 . . 117.7(7) ?
C45 C44 H44 . . 121.2 ?
C43 C44 H44 . . 121.2 ?
N6 C58 C43 . . 177.9(9) ?
O1 C59 C68 . . 124.2(6) ?
O1 C59 C60 . . 118.6(6) ?
C68 C59 C60 . . 117.2(6) ?
C61 C60 C59 . . 122.3(6) ?
C61 C60 H60 . . 118.8 ?
C59 C60 H60 . . 118.8 ?
C60 C61 C62 . . 121.0(7) ?
C60 C61 H61 . . 119.5 ?
C62 C61 H61 . . 119.5 ?
C63 C62 C67 . . 120.2(7) ?
C63 C62 C61 . . 121.0(7) ?
C67 C62 C61 . . 118.8(7) ?
C64 C63 C62 . . 120.6(8) ?
C64 C63 H63 . . 119.7 ?
C62 C63 H63 . . 119.7 ?
C63 C64 C65 . . 119.9(8) ?
C63 C64 H64 . . 120.0 ?
C65 C64 H64 . . 120.0 ?
C64 C65 C66 . . 121.5(7) ?
C64 C65 H65 . . 119.3 ?
C66 C65 H65 . . 119.3 ?
C65 C66 C67 . . 119.4(7) ?
C65 C66 H66 . . 120.3 ?
C67 C66 H66 . . 120.3 ?
C62 C67 C66 . . 118.2(7) ?
C62 C67 C68 . . 119.6(6) ?
C66 C67 C68 . . 122.1(7) ?
C59 C68 C69 . . 120.3(6) ?
C59 C68 C67 . . 120.4(6) ?
C69 C68 C67 . . 119.3(6) ?
N7 C69 C68 . . 126.2(6) ?
N7 C69 H69 . . 116.9 ?
C68 C69 H69 . . 116.9 ?
C71 C70 C75 . . 120.1(7) ?
C71 C70 N7 . . 123.7(8) ?
C75 C70 N7 . . 115.9(6) ?
C70 C71 C72 . . 116.9(9) ?
C70 C71 H71 . . 121.5 ?
C72 C71 H71 . . 121.5 ?
C87 C72 C73 . . 115.2(9) ?
C87 C72 C71 . . 122.0(11) ?
C73 C72 C71 . . 122.7(7) ?
C74 C73 C72 . . 118.5(8) ?
C74 C73 H73 . . 120.7 ?
C72 C73 H73 . . 120.7 ?
C73 C74 C75 . . 121.6(9) ?
C73 C74 H74 . . 119.2 ?
C75 C74 H74 . . 119.2 ?
C74 C75 C70 . . 120.1(7) ?
C74 C75 N8 . . 122.7(8) ?
C70 C75 N8 . . 117.1(6) ?
N8 C76 C77 . . 126.7(6) ?
N8 C76 H76 . . 116.6 ?
C77 C76 H76 . . 116.6 ?
C86 C77 C76 . . 120.4(6) ?
C86 C77 C78 . . 120.5(6) ?
C76 C77 C78 . . 118.9(6) ?
C83 C78 C79 . . 117.6(7) ?
C83 C78 C77 . . 119.2(6) ?
C79 C78 C77 . . 123.1(7) ?
C80 C79 C78 . . 120.3(9) ?
C80 C79 H79 . . 119.8 ?
C78 C79 H79 . . 119.8 ?
C81 C80 C79 . . 121.6(8) ?
C81 C80 H80 . . 119.2 ?
C79 C80 H80 . . 119.2 ?
C82 C81 C80 . . 118.2(9) ?
C82 C81 H81 . . 120.9 ?
C80 C81 H81 . . 120.9 ?
C81 C82 C83 . . 122.4(10) ?
C81 C82 H82 . . 118.8 ?
C83 C82 H82 . . 118.8 ?
C78 C83 C82 . . 119.7(8) ?
C78 C83 C84 . . 118.6(7) ?
C82 C83 C84 . . 121.7(8) ?
C85 C84 C83 . . 122.5(8) ?
C85 C84 H84 . . 118.7 ?
C83 C84 H84 . . 118.7 ?
C84 C85 C86 . . 121.6(7) ?
C84 C85 H85 . . 119.2 ?
C86 C85 H85 . . 119.2 ?
O2 C86 C77 . . 124.1(6) ?
O2 C86 C85 . . 118.4(6) ?
C77 C86 C85 . . 117.5(6) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O6 C1 C2 C3 . . . . 172.6(7) ?
C10 C1 C2 C3 . . . . -8.2(10) ?
C1 C2 C3 C4 . . . . 1.4(11) ?
C2 C3 C4 C9 . . . . 4.3(11) ?
C2 C3 C4 C5 . . . . -176.4(7) ?
C3 C4 C5 C6 . . . . 179.9(7) ?
C9 C4 C5 C6 . . . . -0.8(10) ?
C2 C1 O6 Er01 . . . . -151.9(5) ?
C10 C1 O6 Er01 . . . . 28.9(10) ?
C4 C5 C6 C7 . . . . -1.4(11) ?
C5 C6 C7 C8 . . . . 2.3(11) ?
C6 C7 C8 C9 . . . . -0.9(11) ?
C3 C4 C9 C8 . . . . -178.6(6) ?
C5 C4 C9 C8 . . . . 2.1(9) ?
C3 C4 C9 C10 . . . . -3.1(9) ?
C5 C4 C9 C10 . . . . 177.6(6) ?
C7 C8 C9 C4 . . . . -1.3(10) ?
C7 C8 C9 C10 . . . . -176.5(6) ?
O6 C1 C10 C11 . . . . 10.6(9) ?
C2 C1 C10 C11 . . . . -168.6(6) ?
O6 C1 C10 C9 . . . . -171.6(6) ?
C2 C1 C10 C9 . . . . 9.2(9) ?
C4 C9 C10 C1 . . . . -3.6(9) ?
C8 C9 C10 C1 . . . . 171.5(6) ?
C4 C9 C10 C11 . . . . 174.2(6) ?
C8 C9 C10 C11 . . . . -10.6(9) ?
C12 N2 C11 C10 . . . . -179.4(6) ?
Er01 N2 C11 C10 . . . . -9.1(9) ?
C1 C10 C11 N2 . . . . -16.9(10) ?
C9 C10 C11 N2 . . . . 165.3(6) ?
C11 N2 C12 C13 . . . . 19.0(9) ?
Er01 N2 C12 C13 . . . . -152.3(5) ?
C11 N2 C12 C17 . . . . -163.6(6) ?
Er01 N2 C12 C17 . . . . 25.2(7) ?
C17 C12 C13 C14 . . . . 0.1(9) ?
N2 C12 C13 C14 . . . . 177.5(6) ?
C12 C13 C14 C15 . . . . -0.9(11) ?
C12 C13 C14 C29 . . . . -173.7(8) ?
Er01 O5 C28 C19 . . . . -25.5(10) ?
Er01 O5 C28 C27 . . . . 156.2(5) ?
O5 C28 C27 C26 . . . . 178.9(8) ?
C19 C28 C27 C26 . . . . 0.5(12) ?
C28 C27 C26 C25 . . . . 1.8(15) ?
C27 C26 C25 C20 . . . . -1.5(14) ?
C27 C26 C25 C24 . . . . 178.4(10) ?
C20 C25 C24 C23 . . . . 0.3(16) ?
C26 C25 C24 C23 . . . . -179.6(11) ?
C25 C24 C23 C22 . . . . 1.2(18) ?
C24 C23 C22 C21 . . . . 0.(2) ?
C23 C22 C21 C20 . . . . -2.5(19) ?
C26 C25 C20 C21 . . . . 177.2(9) ?
C24 C25 C20 C21 . . . . -2.7(13) ?
C26 C25 C20 C19 . . . . -1.1(12) ?
C24 C25 C20 C19 . . . . 179.0(8) ?
C22 C21 C20 C25 . . . . 3.8(14) ?
C22 C21 C20 C19 . . . . -178.0(9) ?
O5 C28 C19 C18 . . . . -8.7(10) ?
C27 C28 C19 C18 . . . . 169.6(7) ?
O5 C28 C19 C20 . . . . 178.7(6) ?
C27 C28 C19 C20 . . . . -3.0(10) ?
C25 C20 C19 C28 . . . . 3.3(10) ?
C21 C20 C19 C28 . . . . -174.9(8) ?
C25 C20 C19 C18 . . . . -169.7(7) ?
C21 C20 C19 C18 . . . . 12.2(11) ?
C17 N1 C18 C19 . . . . -176.5(6) ?
Er01 N1 C18 C19 . . . . 6.2(10) ?
C28 C19 C18 N1 . . . . 15.9(11) ?
C20 C19 C18 N1 . . . . -171.4(6) ?
C13 C12 C17 C16 . . . . 0.9(9) ?
N2 C12 C17 C16 . . . . -176.7(6) ?
C13 C12 C17 N1 . . . . 178.6(5) ?
N2 C12 C17 N1 . . . . 0.9(8) ?
C18 N1 C17 C16 . . . . -27.0(9) ?
Er01 N1 C17 C16 . . . . 150.7(5) ?
C18 N1 C17 C12 . . . . 155.5(6) ?
Er01 N1 C17 C12 . . . . -26.8(6) ?
C12 C17 C16 C15 . . . . -1.2(10) ?
N1 C17 C16 C15 . . . . -178.7(6) ?
C29 C14 C15 C16 . . . . 174.4(7) ?
C13 C14 C15 C16 . . . . 0.6(12) ?
C17 C16 C15 C14 . . . . 0.5(11) ?
Er01 O4 C30 C39 . . . . -113.2(5) ?
Er02 O4 C30 C39 . . . . 57.4(6) ?
Er01 O4 C30 C31 . . . . 66.5(7) ?
Er02 O4 C30 C31 . . . . -122.9(5) ?
O4 C30 C31 C32 . . . . 179.5(5) ?
C39 C30 C31 C32 . . . . -0.8(9) ?
C30 C31 C32 C33 . . . . 0.0(9) ?
C31 C32 C33 C38 . . . . 0.8(9) ?
C31 C32 C33 C34 . . . . -179.9(6) ?
C38 C33 C34 C35 . . . . -2.3(10) ?
C32 C33 C34 C35 . . . . 178.5(7) ?
C33 C34 C35 C36 . . . . 0.7(12) ?
C34 C35 C36 C37 . . . . 0.3(12) ?
C35 C36 C37 C38 . . . . 0.3(11) ?
C32 C33 C38 C37 . . . . -178.0(6) ?
C34 C33 C38 C37 . . . . 2.7(9) ?
C32 C33 C38 C39 . . . . -0.8(9) ?
C34 C33 C38 C39 . . . . 179.9(6) ?
C36 C37 C38 C33 . . . . -1.8(10) ?
C36 C37 C38 C39 . . . . -178.9(6) ?
O4 C30 C39 C40 . . . . 3.3(8) ?
C31 C30 C39 C40 . . . . -176.4(5) ?
O4 C30 C39 C38 . . . . -179.4(5) ?
C31 C30 C39 C38 . . . . 0.9(8) ?
C33 C38 C39 C30 . . . . -0.1(8) ?
C37 C38 C39 C30 . . . . 177.0(6) ?
C33 C38 C39 C40 . . . . 177.3(6) ?
C37 C38 C39 C40 . . . . -5.7(9) ?
C41 N5 C40 C39 . . . . -178.9(5) ?
Er02 N5 C40 C39 . . . . -5.8(8) ?
C30 C39 C40 N5 . . . . -30.0(9) ?
C38 C39 C40 N5 . . . . 152.7(6) ?
C40 N5 C41 C42 . . . . 27.1(9) ?
Er02 N5 C41 C42 . . . . -146.7(5) ?
C40 N5 C41 C46 . . . . -158.7(6) ?
Er02 N5 C41 C46 . . . . 27.5(6) ?
C46 C41 C42 C43 . . . . 0.4(9) ?
N5 C41 C42 C43 . . . . 174.3(6) ?
C41 C42 C43 C44 . . . . -1.3(10) ?
C41 C42 C43 C58 . . . . 179.8(6) ?
Er01 O3 C57 C48 . . . . 107.0(6) ?
Er02 O3 C57 C48 . . . . -54.8(7) ?
Er01 O3 C57 C56 . . . . -69.7(6) ?
Er02 O3 C57 C56 . . . . 128.5(5) ?
O3 C57 C56 C55 . . . . 176.0(6) ?
C48 C57 C56 C55 . . . . -0.7(9) ?
C57 C56 C55 C54 . . . . -1.2(10) ?
C56 C55 C54 C49 . . . . 2.2(11) ?
C56 C55 C54 C53 . . . . -180.0(8) ?
C55 C54 C53 C52 . . . . -177.6(9) ?
C49 C54 C53 C52 . . . . 0.2(14) ?
C54 C53 C52 C51 . . . . 0.1(17) ?
C53 C52 C51 C50 . . . . 0.8(17) ?
C52 C51 C50 C49 . . . . -2.1(15) ?
C55 C54 C49 C50 . . . . 176.5(7) ?
C53 C54 C49 C50 . . . . -1.3(11) ?
C55 C54 C49 C48 . . . . -1.3(10) ?
C53 C54 C49 C48 . . . . -179.1(7) ?
C51 C50 C49 C54 . . . . 2.3(12) ?
C51 C50 C49 C48 . . . . 179.9(8) ?
O3 C57 C48 C49 . . . . -175.0(5) ?
C56 C57 C48 C49 . . . . 1.7(9) ?
O3 C57 C48 C47 . . . . 0.7(9) ?
C56 C57 C48 C47 . . . . 177.4(6) ?
C54 C49 C48 C57 . . . . -0.6(9) ?
C50 C49 C48 C57 . . . . -178.2(7) ?
C54 C49 C48 C47 . . . . -176.4(6) ?
C50 C49 C48 C47 . . . . 6.0(10) ?
C46 N4 C47 C48 . . . . 179.7(6) ?
Er02 N4 C47 C48 . . . . 5.4(9) ?
C57 C48 C47 N4 . . . . 23.2(10) ?
C49 C48 C47 N4 . . . . -161.1(6) ?
C42 C41 C46 C45 . . . . 1.4(9) ?
N5 C41 C46 C45 . . . . -172.9(6) ?
C42 C41 C46 N4 . . . . 177.1(6) ?
N5 C41 C46 N4 . . . . 2.7(8) ?
C47 N4 C46 C45 . . . . -30.7(9) ?
Er02 N4 C46 C45 . . . . 144.2(6) ?
C47 N4 C46 C41 . . . . 153.9(6) ?
Er02 N4 C46 C41 . . . . -31.2(6) ?
C41 C46 C45 C44 . . . . -2.6(10) ?
N4 C46 C45 C44 . . . . -177.8(6) ?
C46 C45 C44 C43 . . . . 1.7(11) ?
C42 C43 C44 C45 . . . . 0.3(11) ?
C58 C43 C44 C45 . . . . 179.1(7) ?
Er02 O1 C59 C68 . . . . 41.2(9) ?
Er02 O1 C59 C60 . . . . -141.3(5) ?
O1 C59 C60 C61 . . . . 174.0(6) ?
C68 C59 C60 C61 . . . . -8.3(10) ?
C59 C60 C61 C62 . . . . 2.3(10) ?
C60 C61 C62 C63 . . . . -177.3(7) ?
C60 C61 C62 C67 . . . . 2.4(10) ?
C67 C62 C63 C64 . . . . -2.1(11) ?
C61 C62 C63 C64 . . . . 177.5(7) ?
C62 C63 C64 C65 . . . . 0.6(12) ?
C63 C64 C65 C66 . . . . 1.2(12) ?
C64 C65 C66 C67 . . . . -1.4(11) ?
C63 C62 C67 C66 . . . . 1.9(10) ?
C61 C62 C67 C66 . . . . -177.7(6) ?
C63 C62 C67 C68 . . . . 178.8(6) ?
C61 C62 C67 C68 . . . . -0.8(9) ?
C65 C66 C67 C62 . . . . -0.2(10) ?
C65 C66 C67 C68 . . . . -177.0(6) ?
O1 C59 C68 C69 . . . . 8.8(9) ?
C60 C59 C68 C69 . . . . -168.8(6) ?
O1 C59 C68 C67 . . . . -172.8(6) ?
C60 C59 C68 C67 . . . . 9.7(9) ?
C62 C67 C68 C59 . . . . -5.3(9) ?
C66 C67 C68 C59 . . . . 171.4(6) ?
C62 C67 C68 C69 . . . . 173.1(6) ?
C66 C67 C68 C69 . . . . -10.1(9) ?
C70 N7 C69 C68 . . . . 179.1(6) ?
Er02 N7 C69 C68 . . . . -12.7(9) ?
C59 C68 C69 N7 . . . . -20.5(10) ?
C67 C68 C69 N7 . . . . 161.1(6) ?
C69 N7 C70 C71 . . . . 19.1(9) ?
Er02 N7 C70 C71 . . . . -150.3(5) ?
C69 N7 C70 C75 . . . . -167.1(6) ?
Er02 N7 C70 C75 . . . . 23.4(7) ?
C75 C70 C71 C72 . . . . -1.2(10) ?
N7 C70 C71 C72 . . . . 172.2(6) ?
C70 C71 C72 C87 . . . . -176.2(8) ?
C70 C71 C72 C73 . . . . -1.4(11) ?
C87 C72 C73 C74 . . . . 177.2(8) ?
C71 C72 C73 C74 . . . . 2.1(13) ?
C72 C73 C74 C75 . . . . -0.2(12) ?
C73 C74 C75 C70 . . . . -2.3(11) ?
C73 C74 C75 N8 . . . . -178.5(7) ?
C71 C70 C75 C74 . . . . 3.0(10) ?
N7 C70 C75 C74 . . . . -170.9(6) ?
C71 C70 C75 N8 . . . . 179.4(6) ?
N7 C70 C75 N8 . . . . 5.5(8) ?
C76 N8 C75 C74 . . . . -32.2(9) ?
Er02 N8 C75 C74 . . . . 144.4(6) ?
C76 N8 C75 C70 . . . . 151.6(6) ?
Er02 N8 C75 C70 . . . . -31.8(7) ?
C75 N8 C76 C77 . . . . 178.1(6) ?
Er02 N8 C76 C77 . . . . 2.1(10) ?
N8 C76 C77 C86 . . . . 18.7(10) ?
N8 C76 C77 C78 . . . . -165.8(6) ?
C86 C77 C78 C83 . . . . -0.1(10) ?
C76 C77 C78 C83 . . . . -175.7(6) ?
C86 C77 C78 C79 . . . . -177.0(6) ?
C76 C77 C78 C79 . . . . 7.4(10) ?
C83 C78 C79 C80 . . . . 2.5(11) ?
C77 C78 C79 C80 . . . . 179.4(7) ?
C78 C79 C80 C81 . . . . -1.7(13) ?
C79 C80 C81 C82 . . . . -0.6(15) ?
C80 C81 C82 C83 . . . . 2.2(16) ?
C79 C78 C83 C82 . . . . -1.0(11) ?
C77 C78 C83 C82 . . . . -178.1(7) ?
C79 C78 C83 C84 . . . . 177.6(7) ?
C77 C78 C83 C84 . . . . 0.6(11) ?
C81 C82 C83 C78 . . . . -1.4(15) ?
C81 C82 C83 C84 . . . . -180.0(10) ?
C78 C83 C84 C85 . . . . -0.5(13) ?
C82 C83 C84 C85 . . . . 178.1(9) ?
C83 C84 C85 C86 . . . . -0.1(13) ?
Er02 O2 C86 C77 . . . . -37.8(10) ?
Er02 O2 C86 C85 . . . . 143.7(5) ?
C76 C77 C86 O2 . . . . -3.5(10) ?
C78 C77 C86 O2 . . . . -179.0(6) ?
C76 C77 C86 C85 . . . . 175.1(6) ?
C78 C77 C86 C85 . . . . -0.4(9) ?
C84 C85 C86 O2 . . . . 179.1(7) ?
C84 C85 C86 C77 . . . . 0.5(11) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O7W H7WB O5 2_566 0.84(2) 2.3(5) 2.904(6) 130.(50) ?
C13 H13 N6 2_677 0.95 2.3 3.186(12) 154.6 ?
C27 H27 O7W 2_566 0.95 2.62 3.336(8) 132.8 ?
C42 H42 N3 2_677 0.95 2.38 3.281(13) 157.3 ?
C71 H71 N9 2_777 0.95 2.31 3.215(14) 158.2 ?



