# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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_tecoa
_database_code_depnum_ccdc_archive 'CCDC 1870487'
_audit_update_record             
;
2018-09-28 deposited with the CCDC.
2018-11-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H46 N14 O19 Th'
_chemical_formula_weight         970.71

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'
Th Th -7.2400 8.8979 '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                   18.525(4)
_cell_length_b                   8.8270(10)
_cell_length_c                   21.485(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.50(2)
_cell_angle_gamma                90
_cell_volume                     3401.3(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5705
_cell_measurement_theta_min      1.6712
_cell_measurement_theta_max      28.8773

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_F_000             1928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    4.481
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.47235
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15646
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.958
_diffrn_reflns_theta_max         28.941
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7886
_reflns_number_gt                6252
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0442P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7886
_refine_ls_number_parameters     481
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1006
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.991
_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
Th Th 0.27341(2) 0.48575(2) 0.59948(2) 0.00845(7) Uani 1 1 d . . . . .
C1 C 0.1731(3) 0.8431(5) 0.5515(2) 0.0119(11) Uani 1 1 d . . . . .
H1A H 0.129296 0.905726 0.548535 0.014 Uiso 1 1 calc R U . . .
H1B H 0.191471 0.861603 0.513739 0.014 Uiso 1 1 calc R U . . .
C2 C 0.2322(3) 0.8845(6) 0.6110(2) 0.0140(12) Uani 1 1 d . . . . .
H2A H 0.244527 0.990902 0.609155 0.017 Uiso 1 1 calc R U . . .
H2B H 0.212705 0.869480 0.648487 0.017 Uiso 1 1 calc R U . . .
C3 C 0.0961(3) 0.6673(6) 0.5910(2) 0.0112(11) Uani 1 1 d . . . . .
H3A H 0.047306 0.688331 0.563074 0.013 Uiso 1 1 calc R U . . .
H3B H 0.105906 0.742257 0.625146 0.013 Uiso 1 1 calc R U . . .
C4 C 0.0955(3) 0.5097(5) 0.6205(2) 0.0103(11) Uani 1 1 d . . . . .
C5 C 0.1215(3) 0.6252(6) 0.4871(2) 0.0133(12) Uani 1 1 d . . . . .
H5A H 0.082608 0.692973 0.464237 0.016 Uiso 1 1 calc R U . . .
H5B H 0.100037 0.525395 0.488183 0.016 Uiso 1 1 calc R U . . .
C6 C 0.1841(3) 0.6180(6) 0.4528(2) 0.0128(12) Uani 1 1 d . . . . .
C7 C 0.3437(3) 0.8453(6) 0.5735(2) 0.0129(12) Uani 1 1 d . . . . .
H7A H 0.372770 0.933159 0.591812 0.015 Uiso 1 1 calc R U . . .
H7B H 0.309703 0.876295 0.533437 0.015 Uiso 1 1 calc R U . . .
C8 C 0.3953(3) 0.7257(6) 0.5596(2) 0.0123(11) Uani 1 1 d . . . . .
C9 C 0.3464(3) 0.8054(6) 0.6853(2) 0.0141(12) Uani 1 1 d . . . . .
H9A H 0.348713 0.910306 0.699115 0.017 Uiso 1 1 calc R U . . .
H9B H 0.396792 0.771878 0.687218 0.017 Uiso 1 1 calc R U . . .
C10 C 0.3139(3) 0.7094(6) 0.7301(2) 0.0129(12) Uani 1 1 d . . . . .
O1 O 0.1494(2) 0.4228(4) 0.61944(16) 0.0131(8) Uani 1 1 d . . . . .
O2 O 0.2490(2) 0.5874(4) 0.48780(16) 0.0128(8) Uani 1 1 d . . . . .
O3 O 0.3910(2) 0.5942(4) 0.58345(16) 0.0129(8) Uani 1 1 d . . . . .
O5 O 0.0431(2) 0.4814(4) 0.64523(17) 0.0146(9) Uani 1 1 d . . . . .
O6 O 0.1701(2) 0.6390(4) 0.39326(16) 0.0177(9) Uani 1 1 d . . . . .
O4 O 0.2686(2) 0.6033(4) 0.70348(16) 0.0141(9) Uani 1 1 d . . . . .
O7 O 0.4376(2) 0.7604(4) 0.52564(17) 0.0172(9) Uani 1 1 d . . . . .
O8 O 0.3324(2) 0.7321(4) 0.78860(16) 0.0174(9) Uani 1 1 d . . . . .
C20 C 0.3515(4) 0.2923(6) 0.7040(2) 0.0137(12) Uani 1 1 d . . . . .
OC21 O 0.2819(2) 0.2761(4) 0.67510(16) 0.0141(8) Uani 1 1 d . . . . .
OC22 O 0.3870(2) 0.3927(4) 0.67792(16) 0.0138(8) Uani 1 1 d . . . . .
OC23 O 0.3827(2) 0.2194(4) 0.75409(16) 0.0166(9) Uani 1 1 d . . . . .
C30 C 0.2696(3) 0.2316(6) 0.5149(2) 0.0114(12) Uani 1 1 d . . . . .
OC31 O 0.2688(2) 0.1180(4) 0.47888(16) 0.0145(9) Uani 1 1 d . . . . .
OC32 O 0.3304(2) 0.3029(4) 0.54175(16) 0.0132(8) Uani 1 1 d . . . . .
OC33 O 0.2095(2) 0.2838(4) 0.52759(16) 0.0145(9) Uani 1 1 d . . . . .
C40 C 0.1694(3) 0.0566(6) 0.7386(2) 0.0143(12) Uani 1 1 d . . . . .
N41 N 0.1408(3) 0.1216(5) 0.6824(2) 0.0164(11) Uani 1 1 d . . . . .
H41A H 0.163543 0.196353 0.670075 0.020 Uiso 1 1 calc R U . . .
H41B H 0.099491 0.089036 0.658226 0.020 Uiso 1 1 calc R U . . .
N42 N 0.1353(3) -0.0620(5) 0.7562(2) 0.0225(12) Uani 1 1 d . . . . .
H42A H 0.094869 -0.096189 0.731106 0.027 Uiso 1 1 calc R U . . .
H42B H 0.153595 -0.104854 0.792680 0.027 Uiso 1 1 calc R U . . .
N43 N 0.2332(3) 0.1047(6) 0.7769(2) 0.0237(12) Uani 1 1 d . . . . .
H43A H 0.256583 0.179399 0.765222 0.028 Uiso 1 1 calc R U . . .
H43B H 0.250991 0.061179 0.813267 0.028 Uiso 1 1 calc R U . . .
C50 C 0.1892(4) 0.0384(6) 0.3298(3) 0.0169(12) Uani 1 1 d . . . . .
N51 N 0.1498(3) 0.1068(5) 0.3644(2) 0.0204(11) Uani 1 1 d . . . . .
H51A H 0.168857 0.123562 0.404610 0.025 Uiso 1 1 calc R U . . .
H51B H 0.104796 0.134838 0.346898 0.025 Uiso 1 1 calc R U . . .
N52 N 0.2587(3) -0.0055(5) 0.3562(2) 0.0186(11) Uani 1 1 d . . . . .
H52A H 0.278234 0.010781 0.396359 0.022 Uiso 1 1 calc R U . . .
H52B H 0.284082 -0.050211 0.333162 0.022 Uiso 1 1 calc R U . . .
N53 N 0.1607(3) 0.0098(5) 0.2676(2) 0.0212(12) Uani 1 1 d . . . . .
H53A H 0.115661 0.036178 0.249388 0.025 Uiso 1 1 calc R U . . .
H53B H 0.187309 -0.035152 0.245601 0.025 Uiso 1 1 calc R U . . .
C60 C 0.5923(3) 0.5044(5) 0.5882(2) 0.0118(11) Uani 1 1 d . . . . .
N61 N 0.6591(3) 0.4369(5) 0.6028(2) 0.0140(10) Uani 1 1 d . . . . .
H61A H 0.670438 0.374277 0.634408 0.017 Uiso 1 1 calc R U . . .
H61B H 0.690756 0.456223 0.580609 0.017 Uiso 1 1 calc R U . . .
N62 N 0.5447(3) 0.4731(5) 0.6229(2) 0.0159(11) Uani 1 1 d . . . . .
H62A H 0.501865 0.517007 0.614553 0.019 Uiso 1 1 calc R U . . .
H62B H 0.556411 0.408766 0.653821 0.019 Uiso 1 1 calc R U . . .
N63 N 0.5750(3) 0.6032(4) 0.54038(19) 0.0136(10) Uani 1 1 d . . . . .
H63A H 0.532321 0.647663 0.531694 0.016 Uiso 1 1 calc R U . . .
H63B H 0.606391 0.622853 0.518024 0.016 Uiso 1 1 calc R U . . .
C70 C 0.4899(3) 0.5462(6) 0.8342(2) 0.0131(11) Uani 1 1 d . . . . .
N71 N 0.5283(3) 0.6433(5) 0.8773(2) 0.0162(11) Uani 1 1 d . . . . .
H71A H 0.555316 0.711813 0.865834 0.019 Uiso 1 1 calc R U . . .
H71B H 0.526046 0.637546 0.916774 0.019 Uiso 1 1 calc R U . . .
N72 N 0.4939(3) 0.5564(5) 0.7734(2) 0.0163(11) Uani 1 1 d . . . . .
H72A H 0.470624 0.492137 0.745403 0.020 Uiso 1 1 calc R U . . .
H72B H 0.519795 0.627352 0.762004 0.020 Uiso 1 1 calc R U . . .
N73 N 0.4499(3) 0.4366(5) 0.8519(2) 0.0197(11) Uani 1 1 d . . . . .
H73A H 0.426594 0.372167 0.823970 0.024 Uiso 1 1 calc R U . . .
H73B H 0.447412 0.430126 0.891215 0.024 Uiso 1 1 calc R U . . .
OW1 O 0.0648(2) 0.1880(4) 0.49281(17) 0.0187(9) Uani 1 1 d D . . . .
HW11 H 0.055(3) 0.152(6) 0.5292(13) 0.028 Uiso 1 1 d D U . . .
HW12 H 0.1139(8) 0.209(7) 0.503(2) 0.028 Uiso 1 1 d D U . . .
OW2 O 0.0091(2) 0.0322(4) 0.58705(19) 0.0195(9) Uani 1 1 d D . . . .
HW21 H -0.020(2) 0.086(5) 0.607(2) 0.029 Uiso 1 1 d D U . . .
HW22 H -0.021(2) -0.039(4) 0.565(2) 0.029 Uiso 1 1 d D U . . .
OW3 O 0.4220(2) 1.0534(4) 0.48096(17) 0.0148(8) Uani 1 1 d D . . . .
HW31 H 0.429(3) 0.963(3) 0.500(2) 0.022 Uiso 1 1 d D U . . .
HW32 H 0.3749(11) 1.080(5) 0.480(3) 0.022 Uiso 1 1 d D U . . .
OW4 O 0.0064(3) 0.2501(4) 0.80035(17) 0.0202(10) Uani 1 1 d D . . . .
HW41 H -0.002(3) 0.225(5) 0.7586(6) 0.030 Uiso 1 1 d D U . . .
HW42 H 0.001(4) 0.163(3) 0.8204(17) 0.030 Uiso 1 1 d D U . . .
OW5 O -0.0345(3) 0.2348(4) 0.66681(17) 0.0169(9) Uani 1 1 d D . . . .
HW51 H -0.005(2) 0.309(4) 0.659(3) 0.025 Uiso 1 1 d D U . . .
HW52 H -0.0810(9) 0.271(5) 0.652(3) 0.025 Uiso 1 1 d D U . . .
N1 N 0.1528(3) 0.6815(5) 0.55386(19) 0.0112(10) Uani 1 1 d . . . . .
N2 N 0.3001(3) 0.7936(5) 0.61797(18) 0.0108(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Th OC32 2.432(4) . ?
Th OC21 2.442(3) . ?
Th OC33 2.459(3) . ?
Th O3 2.481(4) . ?
Th OC22 2.484(4) . ?
Th O4 2.485(3) . ?
Th O2 2.495(3) . ?
Th O1 2.503(4) . ?
Th N2 2.773(4) . ?
Th N1 2.801(4) . ?
Th C30 2.877(5) . ?
Th C20 2.903(5) . ?
C1 N1 1.479(6) . ?
C1 C2 1.505(7) . ?
C2 N2 1.467(7) . ?
C3 N1 1.475(7) . ?
C3 C4 1.529(7) . ?
C4 O5 1.242(7) . ?
C4 O1 1.264(6) . ?
C5 N1 1.492(6) . ?
C5 C6 1.522(8) . ?
C6 O6 1.253(6) . ?
C6 O2 1.277(6) . ?
C7 N2 1.469(7) . ?
C7 C8 1.504(7) . ?
C8 O7 1.237(7) . ?
C8 O3 1.279(6) . ?
C9 N2 1.490(6) . ?
C9 C10 1.516(7) . ?
C10 O8 1.234(6) . ?
C10 O4 1.291(6) . ?
C20 OC23 1.262(6) . ?
C20 OC21 1.291(7) . ?
C20 OC22 1.311(6) . ?
C30 OC31 1.264(6) . ?
C30 OC33 1.294(7) . ?
C30 OC32 1.294(6) . ?
C40 N41 1.320(6) . ?
C40 N43 1.329(7) . ?
C40 N42 1.326(7) . ?
C50 N51 1.313(7) . ?
C50 N52 1.327(8) . ?
C50 N53 1.334(7) . ?
C60 N62 1.319(7) . ?
C60 N63 1.323(6) . ?
C60 N61 1.339(7) . ?
C70 N72 1.330(7) . ?
C70 N73 1.332(7) . ?
C70 N71 1.330(7) . ?

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
OC32 Th OC21 82.68(12) . . ?
OC32 Th OC33 53.20(13) . . ?
OC21 Th OC33 79.00(12) . . ?
OC32 Th O3 71.14(12) . . ?
OC21 Th O3 118.19(12) . . ?
OC33 Th O3 119.58(12) . . ?
OC32 Th OC22 73.99(12) . . ?
OC21 Th OC22 52.81(13) . . ?
OC33 Th OC22 112.29(12) . . ?
O3 Th OC22 66.26(12) . . ?
OC32 Th O4 148.58(12) . . ?
OC21 Th O4 74.28(11) . . ?
OC33 Th O4 138.37(13) . . ?
O3 Th O4 101.18(12) . . ?
OC22 Th O4 75.10(12) . . ?
OC32 Th O2 75.26(11) . . ?
OC21 Th O2 151.48(12) . . ?
OC33 Th O2 73.37(12) . . ?
O3 Th O2 71.44(12) . . ?
OC22 Th O2 133.66(13) . . ?
O4 Th O2 132.52(12) . . ?
OC32 Th O1 118.33(12) . . ?
OC21 Th O1 68.07(13) . . ?
OC33 Th O1 68.20(12) . . ?
O3 Th O1 170.03(11) . . ?
OC22 Th O1 117.95(12) . . ?
O4 Th O1 72.41(12) . . ?
O2 Th O1 106.94(12) . . ?
OC32 Th N2 129.71(13) . . ?
OC21 Th N2 131.92(11) . . ?
OC33 Th N2 147.22(12) . . ?
O3 Th N2 60.70(13) . . ?
OC22 Th N2 97.85(12) . . ?
O4 Th N2 60.48(11) . . ?
O2 Th N2 76.59(11) . . ?
O1 Th N2 109.35(13) . . ?
OC32 Th N1 129.89(11) . . ?
OC21 Th N1 127.82(13) . . ?
OC33 Th N1 90.63(12) . . ?
O3 Th N1 111.40(12) . . ?
OC22 Th N1 155.22(12) . . ?
O4 Th N1 81.50(12) . . ?
O2 Th N1 60.32(12) . . ?
O1 Th N1 60.69(12) . . ?
N2 Th N1 62.84(13) . . ?
OC32 Th C30 26.57(14) . . ?
OC21 Th C30 79.43(13) . . ?
OC33 Th C30 26.63(14) . . ?
O3 Th C30 95.57(14) . . ?
OC22 Th C30 93.07(13) . . ?
O4 Th C30 153.22(12) . . ?
O2 Th C30 72.73(12) . . ?
O1 Th C30 93.24(14) . . ?
N2 Th C30 146.11(13) . . ?
N1 Th C30 111.63(14) . . ?
OC32 Th C20 78.96(13) . . ?
OC21 Th C20 26.19(14) . . ?
OC33 Th C20 97.34(13) . . ?
O3 Th C20 92.86(14) . . ?
OC22 Th C20 26.76(14) . . ?
O4 Th C20 70.90(13) . . ?
O2 Th C20 153.02(14) . . ?
O1 Th C20 92.16(15) . . ?
N2 Th C20 115.42(13) . . ?
N1 Th C20 146.41(15) . . ?
C30 Th C20 87.64(14) . . ?
N1 C1 C2 110.0(4) . . ?
N2 C2 C1 112.1(4) . . ?
N1 C3 C4 112.4(4) . . ?
O5 C4 O1 126.2(5) . . ?
O5 C4 C3 116.6(5) . . ?
O1 C4 C3 117.2(5) . . ?
N1 C5 C6 108.7(5) . . ?
O6 C6 O2 123.8(5) . . ?
O6 C6 C5 119.9(5) . . ?
O2 C6 C5 116.2(4) . . ?
N2 C7 C8 113.0(4) . . ?
O7 C8 O3 125.0(5) . . ?
O7 C8 C7 118.2(5) . . ?
O3 C8 C7 116.8(5) . . ?
N2 C9 C10 110.7(4) . . ?
O8 C10 O4 123.6(5) . . ?
O8 C10 C9 120.1(5) . . ?
O4 C10 C9 116.2(4) . . ?
C4 O1 Th 129.2(3) . . ?
C6 O2 Th 124.1(3) . . ?
C8 O3 Th 123.4(4) . . ?
C10 O4 Th 122.4(3) . . ?
OC23 C20 OC21 122.9(5) . . ?
OC23 C20 OC22 122.4(6) . . ?
OC21 C20 OC22 114.6(5) . . ?
OC23 C20 Th 172.9(4) . . ?
OC21 C20 Th 56.6(3) . . ?
OC22 C20 Th 58.5(3) . . ?
C20 OC21 Th 97.3(3) . . ?
C20 OC22 Th 94.7(3) . . ?
OC31 C30 OC33 122.2(5) . . ?
OC31 C30 OC32 122.2(5) . . ?
OC33 C30 OC32 115.6(4) . . ?
OC31 C30 Th 178.6(4) . . ?
OC33 C30 Th 58.4(3) . . ?
OC32 C30 Th 57.2(2) . . ?
C30 OC32 Th 96.3(3) . . ?
C30 OC33 Th 95.0(3) . . ?
N41 C40 N43 121.2(5) . . ?
N41 C40 N42 119.5(5) . . ?
N43 C40 N42 119.2(5) . . ?
N51 C50 N52 120.7(5) . . ?
N51 C50 N53 121.2(6) . . ?
N52 C50 N53 118.1(5) . . ?
N62 C60 N63 120.7(5) . . ?
N62 C60 N61 118.9(5) . . ?
N63 C60 N61 120.4(5) . . ?
N72 C70 N73 120.1(5) . . ?
N72 C70 N71 119.4(5) . . ?
N73 C70 N71 120.5(5) . . ?
C3 N1 C1 108.8(4) . . ?
C3 N1 C5 109.6(4) . . ?
C1 N1 C5 109.2(4) . . ?
C3 N1 Th 111.8(3) . . ?
C1 N1 Th 114.8(3) . . ?
C5 N1 Th 102.4(3) . . ?
C2 N2 C7 111.2(4) . . ?
C2 N2 C9 109.3(4) . . ?
C7 N2 C9 109.5(4) . . ?
C2 N2 Th 113.8(3) . . ?
C7 N2 Th 108.6(3) . . ?
C9 N2 Th 104.3(3) . . ?

_refine_diff_density_max         3.257
_refine_diff_density_min         -1.898
_refine_diff_density_rms         0.201



####################################################################### 
# 
# 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_ojejabs
_database_code_depnum_ccdc_archive 'CCDC 1870488'
_audit_update_record             
;
2018-09-28 deposited with the CCDC.
2018-11-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H32 Er N11 O12'
_chemical_formula_weight         713.76

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   14.749(3)
_cell_length_b                   10.683(2)
_cell_length_c                   15.594(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.30(2)
_cell_angle_gamma                90
_cell_volume                     2455.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10379
_cell_measurement_theta_min      2.9021
_cell_measurement_theta_max      28.6989

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_F_000             1428
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    3.501
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82902
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16035
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.236
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5630
_reflns_number_gt                4678
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0688P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5630
_refine_ls_number_parameters     351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.1039
_refine_ls_wR_factor_gt          0.1012
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.003
_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
Er Er 0.51142(2) 0.93749(2) 0.79246(2) 0.01168(8) Uani 1 1 d . . . . .
C1 C 0.2816(3) 0.9158(4) 0.8029(3) 0.0150(9) Uani 1 1 d . . . . .
H1A H 0.225652 0.936745 0.830316 0.018 Uiso 1 1 calc R U . . .
H1B H 0.276986 0.829763 0.783340 0.018 Uiso 1 1 calc R U . . .
C2 C 0.2926(3) 1.0008(4) 0.7265(3) 0.0152(9) Uani 1 1 d . . . . .
H2A H 0.241645 0.989417 0.686059 0.018 Uiso 1 1 calc R U . . .
H2B H 0.292848 1.087277 0.745412 0.018 Uiso 1 1 calc R U . . .
C3 C 0.3603(3) 0.8198(5) 0.9266(3) 0.0212(10) Uani 1 1 d . . . . .
H3A H 0.330348 0.749065 0.898605 0.025 Uiso 1 1 calc R U . . .
H3B H 0.326334 0.841424 0.976527 0.025 Uiso 1 1 calc R U . . .
C5 C 0.3528(3) 1.0471(4) 0.9139(3) 0.0223(11) Uani 1 1 d . . . . .
H5A H 0.383855 1.038358 0.969658 0.027 Uiso 1 1 calc R U . . .
H5B H 0.289525 1.064758 0.923402 0.027 Uiso 1 1 calc R U . . .
C7 C 0.4038(3) 1.0792(4) 0.6277(3) 0.0179(10) Uani 1 1 d . . . . .
H7A H 0.386993 1.157540 0.654246 0.022 Uiso 1 1 calc R U . . .
H7B H 0.370668 1.072766 0.572938 0.022 Uiso 1 1 calc R U . . .
C9 C 0.3688(3) 0.8577(4) 0.6314(3) 0.0172(9) Uani 1 1 d . . . . .
H9A H 0.403527 0.867414 0.580251 0.021 Uiso 1 1 calc R U . . .
H9B H 0.305633 0.847398 0.613066 0.021 Uiso 1 1 calc R U . . .
N1 N 0.3592(3) 0.9272(3) 0.8669(2) 0.0158(8) Uani 1 1 d . . . . .
N2 N 0.3780(3) 0.9736(3) 0.6835(2) 0.0146(7) Uani 1 1 d . . . . .
C6 C 0.3934(3) 1.1565(5) 0.8672(3) 0.0228(10) Uani 1 1 d . . . . .
O6 O 0.3594(2) 1.2620(3) 0.8730(3) 0.0296(8) Uani 1 1 d . . . . .
O2 O 0.4646(2) 1.1325(3) 0.8246(2) 0.0186(7) Uani 1 1 d . . . . .
C4 C 0.4566(3) 0.7820(4) 0.9557(3) 0.0183(9) Uani 1 1 d . . . . .
O1 O 0.5224(2) 0.8414(3) 0.92355(19) 0.0188(7) Uani 1 1 d . . . . .
O5 O 0.4649(2) 0.6926(3) 1.0060(2) 0.0282(8) Uani 1 1 d . . . . .
C8 C 0.5056(3) 1.0801(4) 0.6128(3) 0.0169(9) Uani 1 1 d . . . . .
O3 O 0.5551(2) 1.0093(3) 0.65988(19) 0.0185(7) Uani 1 1 d . . . . .
O7 O 0.5330(2) 1.1526(3) 0.5571(2) 0.0208(7) Uani 1 1 d . . . . .
C10 C 0.4005(3) 0.7397(4) 0.6781(3) 0.0162(9) Uani 1 1 d . . . . .
O4 O 0.45197(19) 0.7518(3) 0.74543(18) 0.0146(6) Uani 1 1 d . . . . .
O8 O 0.3768(2) 0.6379(3) 0.6469(2) 0.0209(7) Uani 1 1 d . . . . .
C11 C 0.6962(3) 0.9181(4) 0.8148(3) 0.0160(9) Uani 1 1 d . . . . .
OC1 O 0.7802(2) 0.9066(3) 0.8310(2) 0.0172(7) Uani 1 1 d . . . . .
OC2 O 0.64791(19) 0.8314(3) 0.77755(19) 0.0151(6) Uani 1 1 d . . . . .
OC3 O 0.6521(2) 1.0181(3) 0.83728(19) 0.0157(6) Uani 1 1 d . . . . .
C20 C 0.4071(3) 0.4086(4) 0.5121(3) 0.0155(9) Uani 1 1 d . . . . .
N21 N 0.4133(3) 0.3117(4) 0.4596(2) 0.0190(8) Uani 1 1 d . . . . .
H21A H 0.447855 0.249591 0.473744 0.023 Uiso 1 1 calc R U . . .
H21B H 0.382851 0.310999 0.411439 0.023 Uiso 1 1 calc R U . . .
N22 N 0.4543(3) 0.4099(4) 0.5867(2) 0.0182(8) Uani 1 1 d . . . . .
H22A H 0.488860 0.347752 0.600854 0.022 Uiso 1 1 calc R U . . .
H22B H 0.450274 0.472812 0.620701 0.022 Uiso 1 1 calc R U . . .
N23 N 0.3523(3) 0.5042(4) 0.4916(2) 0.0180(8) Uani 1 1 d . . . . .
H23A H 0.320605 0.503206 0.444085 0.022 Uiso 1 1 calc R U . . .
H23B H 0.348560 0.566820 0.525936 0.022 Uiso 1 1 calc R U . . .
C30 C 0.5382(3) 0.4521(4) 0.7800(3) 0.0151(9) Uani 1 1 d . . . . .
N31 N 0.5844(3) 0.5474(3) 0.7482(3) 0.0209(9) Uani 1 1 d . . . . .
H31A H 0.635125 0.533945 0.724390 0.025 Uiso 1 1 calc R U . . .
H31B H 0.563628 0.622353 0.751515 0.025 Uiso 1 1 calc R U . . .
N32 N 0.4599(3) 0.4728(4) 0.8157(3) 0.0220(9) Uani 1 1 d . . . . .
H32A H 0.429611 0.411212 0.835656 0.026 Uiso 1 1 calc R U . . .
H32B H 0.439110 0.547778 0.818968 0.026 Uiso 1 1 calc R U . . .
N33 N 0.5710(3) 0.3379(3) 0.7744(3) 0.0196(8) Uani 1 1 d . . . . .
H33A H 0.541306 0.275600 0.794173 0.024 Uiso 1 1 calc R U . . .
H33B H 0.622035 0.325522 0.751045 0.024 Uiso 1 1 calc R U . . .
C40 C 0.2949(3) 1.4339(4) 1.0613(3) 0.0192(10) Uani 1 1 d . . . . .
N41 N 0.2385(3) 1.5176(4) 1.0898(3) 0.0283(10) Uani 1 1 d . . . . .
H41A H 0.186926 1.494532 1.108170 0.034 Uiso 1 1 calc R U . . .
H41B H 0.253193 1.595488 1.090221 0.034 Uiso 1 1 calc R U . . .
N42 N 0.2740(3) 1.3133(4) 1.0600(3) 0.0274(9) Uani 1 1 d . . . . .
H42A H 0.222665 1.288658 1.078078 0.033 Uiso 1 1 calc R U . . .
H42B H 0.311780 1.259622 1.041018 0.033 Uiso 1 1 calc R U . . .
N43 N 0.3728(3) 1.4680(4) 1.0270(3) 0.0246(9) Uani 1 1 d . . . . .
H43A H 0.386586 1.545999 1.023359 0.030 Uiso 1 1 calc R U . . .
H43B H 0.409040 1.411997 1.008515 0.030 Uiso 1 1 calc R U . . .
OW1 O 0.2394(2) 0.7770(3) 1.1509(2) 0.0200(7) Uani 1 1 d . . . . .
HW11 H 0.272(4) 0.844(6) 1.160(4) 0.038(17) Uiso 1 1 d . . . . .
HW12 H 0.225(4) 0.755(6) 1.197(4) 0.041(19) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er O2 2.257(3) . ?
Er O4 2.278(3) . ?
Er O1 2.287(3) . ?
Er O3 2.321(3) . ?
Er OC3 2.328(3) . ?
Er OC2 2.330(3) . ?
Er N1 2.571(4) . ?
Er N2 2.577(4) . ?
Er C11 2.741(5) . ?
C1 N1 1.493(6) . ?
C1 C2 1.511(6) . ?
C2 N2 1.479(5) . ?
C3 N1 1.477(6) . ?
C3 C4 1.528(6) . ?
C5 N1 1.481(5) . ?
C5 C6 1.514(7) . ?
C7 N2 1.484(6) . ?
C7 C8 1.527(7) . ?
C9 N2 1.485(6) . ?
C9 C10 1.521(6) . ?
C6 O6 1.237(6) . ?
C6 O2 1.292(6) . ?
C4 O5 1.239(5) . ?
C4 O1 1.279(5) . ?
C8 O7 1.244(5) . ?
C8 O3 1.265(5) . ?
C10 O8 1.236(5) . ?
C10 O4 1.276(5) . ?
C11 OC1 1.261(6) . ?
C11 OC2 1.292(5) . ?
C11 OC3 1.306(5) . ?
C20 N21 1.324(6) . ?
C20 N22 1.332(6) . ?
C20 N23 1.334(6) . ?
C30 N33 1.317(5) . ?
C30 N32 1.321(6) . ?
C30 N31 1.332(6) . ?
C40 N41 1.311(6) . ?
C40 N42 1.325(6) . ?
C40 N43 1.337(6) . ?

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
O2 Er O4 139.29(11) . . ?
O2 Er O1 103.11(12) . . ?
O4 Er O1 84.81(11) . . ?
O2 Er O3 89.48(12) . . ?
O4 Er O3 96.79(11) . . ?
O1 Er O3 158.82(11) . . ?
O2 Er OC3 82.43(11) . . ?
O4 Er OC3 138.23(11) . . ?
O1 Er OC3 82.38(11) . . ?
O3 Er OC3 82.48(11) . . ?
O2 Er OC2 138.09(11) . . ?
O4 Er OC2 82.36(10) . . ?
O1 Er OC2 80.82(11) . . ?
O3 Er OC2 78.48(11) . . ?
OC3 Er OC2 56.42(11) . . ?
O2 Er N1 70.06(11) . . ?
O4 Er N1 77.07(11) . . ?
O1 Er N1 66.99(12) . . ?
O3 Er N1 134.03(11) . . ?
OC3 Er N1 131.63(11) . . ?
OC2 Er N1 142.93(11) . . ?
O2 Er N2 77.07(12) . . ?
O4 Er N2 69.16(11) . . ?
O1 Er N2 132.94(11) . . ?
O3 Er N2 66.11(11) . . ?
OC3 Er N2 142.22(11) . . ?
OC2 Er N2 130.31(11) . . ?
N1 Er N2 69.30(12) . . ?
O2 Er C11 110.65(12) . . ?
O4 Er C11 110.05(12) . . ?
O1 Er C11 79.52(12) . . ?
O3 Er C11 80.11(12) . . ?
OC3 Er C11 28.40(12) . . ?
OC2 Er C11 28.05(12) . . ?
N1 Er C11 145.20(13) . . ?
N2 Er C11 145.50(12) . . ?
N1 C1 C2 111.9(4) . . ?
N2 C2 C1 111.1(4) . . ?
N1 C3 C4 112.2(4) . . ?
N1 C5 C6 113.3(4) . . ?
N2 C7 C8 111.8(4) . . ?
N2 C9 C10 114.2(4) . . ?
C3 N1 C5 111.0(4) . . ?
C3 N1 C1 110.3(3) . . ?
C5 N1 C1 109.9(4) . . ?
C3 N1 Er 109.3(3) . . ?
C5 N1 Er 105.1(3) . . ?
C1 N1 Er 111.2(3) . . ?
C2 N2 C7 111.1(3) . . ?
C2 N2 C9 110.6(3) . . ?
C7 N2 C9 109.5(3) . . ?
C2 N2 Er 111.8(2) . . ?
C7 N2 Er 107.0(3) . . ?
C9 N2 Er 106.7(3) . . ?
O6 C6 O2 124.0(5) . . ?
O6 C6 C5 120.0(4) . . ?
O2 C6 C5 116.1(4) . . ?
C6 O2 Er 124.1(3) . . ?
O5 C4 O1 125.0(4) . . ?
O5 C4 C3 117.3(4) . . ?
O1 C4 C3 117.6(4) . . ?
C4 O1 Er 123.0(3) . . ?
O7 C8 O3 125.5(4) . . ?
O7 C8 C7 117.3(4) . . ?
O3 C8 C7 117.1(4) . . ?
C8 O3 Er 122.7(3) . . ?
O8 C10 O4 124.3(4) . . ?
O8 C10 C9 117.5(4) . . ?
O4 C10 C9 118.1(4) . . ?
C10 O4 Er 124.2(3) . . ?
OC1 C11 OC2 122.7(4) . . ?
OC1 C11 OC3 121.4(4) . . ?
OC2 C11 OC3 115.9(4) . . ?
OC1 C11 Er 175.5(3) . . ?
OC2 C11 Er 58.0(2) . . ?
OC3 C11 Er 57.9(2) . . ?
C11 OC2 Er 93.9(3) . . ?
C11 OC3 Er 93.7(2) . . ?
N21 C20 N22 120.1(4) . . ?
N21 C20 N23 120.5(4) . . ?
N22 C20 N23 119.5(4) . . ?
N33 C30 N32 120.8(4) . . ?
N33 C30 N31 119.3(4) . . ?
N32 C30 N31 119.9(4) . . ?
N41 C40 N42 121.2(5) . . ?
N41 C40 N43 121.1(4) . . ?
N42 C40 N43 117.5(4) . . ?

_refine_diff_density_max         2.057
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.188



