#------------------------------------------------------------------------------
#$Date: 2026-06-24 01:19:06 +0200 (Wed 24 de Jun de 2026) $
#$Revision: 306629 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721157.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7721157
loop_
_publ_author_name
'Trifonov, Alexander A.'
'Félix, Gautier'
'Lyubov, Dmitry'
'Kallio, Max'
'Vieru, Veacheslav'
'Zakaria, Hamza'
'Vologzhanina, Anna V.'
'Aysin, Rinat R.'
'Larionova, Joulia'
'Guari, Yannick'
_publ_section_title
;
 Stepwise C−H bond activations and assembly of binuclear Ln3+
 species coordinated by hexaanionic anti-η5:η5-dibenzopentalene-bridged
 bis(carbazolyl) framework
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT01110A
_journal_year                    2026
_chemical_formula_moiety         'C88 H92 Er2 N2 O4, 2(C7 H8)'
_chemical_formula_sum            'C102 H108 Er2 N2 O4'
_chemical_formula_weight         1760.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-09-05
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-10-31 deposited with the CCDC.	2026-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                106.310(11)
_cell_angle_beta                 102.439(11)
_cell_angle_gamma                96.912(12)
_cell_formula_units_Z            1
_cell_length_a                   11.769(5)
_cell_length_b                   13.406(6)
_cell_length_c                   15.990(7)
_cell_measurement_reflns_used    1222
_cell_measurement_temperature    140
_cell_measurement_theta_max      28.79
_cell_measurement_theta_min      2.43
_cell_volume                     2320.0(18)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1715
_diffrn_reflns_av_unetI/netI     0.2747
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31353
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.686
_diffrn_reflns_theta_min         1.806
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.845
_exptl_absorpt_correction_T_max  0.3813
_exptl_absorpt_correction_T_min  0.2845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1166 before and 0.0838 after correction.
The Ratio of minimum to maximum transmission is 0.7461.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       needle
_exptl_crystal_F_000             902
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.600
_refine_diff_density_min         -3.250
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       0.0084(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.803
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         13966
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.802
_refine_ls_R_factor_all          0.2440
_refine_ls_R_factor_gt           0.0975
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2035
_refine_ls_wR_factor_ref         0.2713
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4366
_reflns_number_total             13966
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt01110a2.cif
_cod_data_source_block           at23472
_cod_original_cell_volume        2320.0(17)
_cod_database_code               7721157
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.882
_shelx_estimated_absorpt_t_min   0.782
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C13-C14 \\sim C13-C14A
 with sigma of 0.02
 C13-C15 \\sim C13-C15A
 with sigma of 0.02
 C13-C16 \\sim C13-C16A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(C15) = Uiso(C16) = Uiso(C16A) = Uiso(C14) = Uiso(C14A) = Uiso(C15A)
4. Rigid body (RIGU) restrains
 C45, C46, C50, C51, C47, C49, C48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C15(0.5) H15A(0.5)
 H15B(0.5) H15C(0.5) C16(0.5) H16A(0.5) H16B(0.5) H16C(0.5) C15A(0.5) H15D(0.5)
 H15E(0.5) H15F(0.5) C16A(0.5) H16D(0.5) H16E(0.5) H16F(0.5) C14A(0.5)
 H14D(0.5) H14E(0.5) H14F(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C10(H10), C25(H25), C26(H26), C27(H27), C28(H28),
 C32(H32), C33(H33), C34(H34), C35(H35), C46(H46), C47(H47), C48(H48), C49(H49),
  C50(H50)
6.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C51(H51A,H51B,H51C),
 C15A(H15D,H15E,H15F), C16A(H16D,H16E,H16F), C14A(H14D,H14E,H14F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Er1 Er 0.81675(5) 0.45578(4) 0.86944(3) 0.0388(2) Uani 1 1 d . . . . .
O1 O 0.8939(7) 0.3120(5) 0.7984(5) 0.049(2) Uani 1 1 d . . . . .
N1 N 0.8795(7) 0.5406(6) 0.7767(5) 0.033(2) Uani 1 1 d . . . . .
C1 C 0.9749(8) 0.6261(8) 0.8124(7) 0.030(2) Uani 1 1 d . . . . .
O2 O 0.6655(6) 0.5549(6) 0.8615(5) 0.0417(19) Uani 1 1 d . . . . .
C2 C 1.0364(9) 0.6741(8) 0.9012(7) 0.034(3) Uani 1 1 d . . . . .
C3 C 1.1234(10) 0.7604(9) 0.9210(8) 0.044(3) Uani 1 1 d . . . . .
H3 H 1.168230 0.792706 0.981926 0.052 Uiso 1 1 calc R U . . .
C4 C 1.1496(10) 0.8035(9) 0.8558(8) 0.043(3) Uani 1 1 d . . . . .
C5 C 1.0901(10) 0.7552(8) 0.7683(7) 0.042(3) Uani 1 1 d . . . . .
H5 H 1.109462 0.781841 0.722884 0.050 Uiso 1 1 calc R U . . .
C6 C 1.0004(9) 0.6663(8) 0.7445(7) 0.035(3) Uani 1 1 d . . . . .
C7 C 0.9153(9) 0.6021(8) 0.6608(7) 0.036(3) Uani 1 1 d . . . . .
C8 C 0.8869(10) 0.5983(9) 0.5717(8) 0.046(3) Uani 1 1 d . . . . .
H8 H 0.935902 0.644792 0.553021 0.055 Uiso 1 1 calc R U . . .
C9 C 0.7904(10) 0.5299(10) 0.5089(8) 0.044(3) Uani 1 1 d . . . . .
C10 C 0.7207(9) 0.4606(9) 0.5380(8) 0.040(3) Uani 1 1 d . . . . .
H10 H 0.653363 0.413164 0.495132 0.047 Uiso 1 1 calc R U . . .
C11 C 0.7452(10) 0.4581(9) 0.6258(7) 0.040(3) Uani 1 1 d . . . . .
C12 C 0.8441(9) 0.5276(8) 0.6869(7) 0.036(3) Uani 1 1 d . . . . .
C13 C 1.2494(10) 0.9057(10) 0.8824(8) 0.048(3) Uani 1 1 d D . . . .
C14 C 1.275(3) 0.970(2) 0.9804(13) 0.067(3) Uiso 0.5 1 d D . P A 1
H14A H 1.300103 0.926432 1.018225 0.101 Uiso 0.5 1 calc R U P A 1
H14B H 1.202426 0.993837 0.992592 0.101 Uiso 0.5 1 calc R U P A 1
H14C H 1.337379 1.031817 0.994316 0.101 Uiso 0.5 1 calc R U P A 1
C15 C 1.329(2) 0.885(2) 0.8192(17) 0.067(3) Uiso 0.5 1 d D . P A 2
H15A H 1.402213 0.938060 0.844051 0.101 Uiso 0.5 1 calc R U P A 2
H15B H 1.287934 0.887964 0.760073 0.101 Uiso 0.5 1 calc R U P A 2
H15C H 1.347901 0.814047 0.812444 0.101 Uiso 0.5 1 calc R U P A 2
C16 C 1.208(3) 0.975(2) 0.8271(17) 0.067(3) Uiso 0.5 1 d D . P A 1
H16A H 1.269878 1.038240 0.842391 0.101 Uiso 0.5 1 calc R U P A 1
H16B H 1.135528 0.997237 0.840306 0.101 Uiso 0.5 1 calc R U P A 1
H16C H 1.191663 0.935883 0.762768 0.101 Uiso 0.5 1 calc R U P A 1
C17 C 0.7550(11) 0.5276(11) 0.4112(8) 0.053(3) Uani 1 1 d . . . . .
C18 C 0.8454(14) 0.5961(13) 0.3875(8) 0.088(5) Uani 1 1 d . . . . .
H18A H 0.824539 0.582814 0.322111 0.133 Uiso 1 1 calc R U . . .
H18B H 0.923788 0.579535 0.406704 0.133 Uiso 1 1 calc R U . . .
H18C H 0.846971 0.670840 0.418366 0.133 Uiso 1 1 calc R U . . .
C19 C 0.6382(11) 0.5621(12) 0.3894(8) 0.070(4) Uani 1 1 d . . . . .
H19A H 0.637855 0.626336 0.437318 0.105 Uiso 1 1 calc R U . . .
H19B H 0.573825 0.505622 0.384998 0.105 Uiso 1 1 calc R U . . .
H19C H 0.626779 0.576696 0.331787 0.105 Uiso 1 1 calc R U . . .
C20 C 0.7443(13) 0.4155(12) 0.3476(9) 0.073(4) Uani 1 1 d . . . . .
H20A H 0.713607 0.413475 0.284984 0.109 Uiso 1 1 calc R U . . .
H20B H 0.690008 0.365413 0.362048 0.109 Uiso 1 1 calc R U . . .
H20C H 0.822620 0.395897 0.355137 0.109 Uiso 1 1 calc R U . . .
C21 C 0.9122(10) 0.6344(8) 1.0111(7) 0.039(3) Uani 1 1 d . . . . .
C22 C 1.0024(9) 0.6184(8) 0.9656(6) 0.033(2) Uani 1 1 d . . . . .
C23 C 1.0388(9) 0.5226(9) 0.9777(7) 0.036(3) Uani 1 1 d . . . . .
C24 C 1.1142(9) 0.4518(8) 0.9528(7) 0.037(3) Uani 1 1 d . . . . .
C25 C 1.2041(10) 0.4508(9) 0.9064(7) 0.044(3) Uani 1 1 d . . . . .
H25 H 1.222796 0.508665 0.885262 0.052 Uiso 1 1 calc R U . . .
C26 C 1.2640(11) 0.3708(9) 0.8911(8) 0.048(3) Uani 1 1 d . . . . .
H26 H 1.322221 0.370928 0.858195 0.058 Uiso 1 1 calc R U . . .
C27 C 1.2377(11) 0.2853(9) 0.9257(8) 0.053(3) Uani 1 1 d . . . . .
H27 H 1.281462 0.229840 0.916338 0.064 Uiso 1 1 calc R U . . .
C28 C 1.1518(10) 0.2798(9) 0.9721(7) 0.043(3) Uani 1 1 d . . . . .
H28 H 1.135205 0.220857 0.992466 0.051 Uiso 1 1 calc R U . . .
C29 C 0.6773(10) 0.3867(9) 0.6578(7) 0.042(3) Uani 1 1 d . . . . .
C30 C 0.6311(10) 0.3385(9) 0.6984(8) 0.043(3) Uani 1 1 d . . . . .
C31 C 0.5834(10) 0.2849(9) 0.7528(8) 0.044(3) Uani 1 1 d . . . . .
C32 C 0.4819(10) 0.2087(9) 0.7200(7) 0.044(3) Uani 1 1 d . . . . .
H32 H 0.440232 0.190368 0.658209 0.053 Uiso 1 1 calc R U . . .
C33 C 0.4387(11) 0.1582(10) 0.7734(9) 0.054(3) Uani 1 1 d . . . . .
H33 H 0.367205 0.106881 0.749041 0.065 Uiso 1 1 calc R U . . .
C34 C 0.4998(9) 0.1824(9) 0.8629(8) 0.048(3) Uani 1 1 d . . . . .
H34 H 0.471910 0.145283 0.899439 0.057 Uiso 1 1 calc R U . . .
C35 C 0.6033(10) 0.2616(9) 0.9004(8) 0.044(3) Uani 1 1 d . . . . .
H35 H 0.642952 0.279219 0.962498 0.052 Uiso 1 1 calc R U . . .
C36 C 0.6491(9) 0.3158(9) 0.8454(8) 0.043(3) Uani 1 1 d . . . . .
C37 C 0.8648(13) 0.2029(9) 0.7927(9) 0.067(4) Uani 1 1 d . . . . .
H37A H 0.778210 0.177167 0.767306 0.080 Uiso 1 1 calc R U . . .
H37B H 0.886239 0.196269 0.854000 0.080 Uiso 1 1 calc R U . . .
C38 C 0.9266(15) 0.1387(11) 0.7367(11) 0.085(5) Uani 1 1 d . . . . .
H38A H 0.869226 0.084121 0.684697 0.102 Uiso 1 1 calc R U . . .
H38B H 0.977235 0.102676 0.771766 0.102 Uiso 1 1 calc R U . . .
C39 C 1.0011(11) 0.2110(10) 0.7045(8) 0.057(4) Uani 1 1 d . . . . .
H39A H 0.993337 0.181014 0.639018 0.068 Uiso 1 1 calc R U . . .
H39B H 1.085741 0.224833 0.737696 0.068 Uiso 1 1 calc R U . . .
C40 C 0.9499(12) 0.3100(9) 0.7252(7) 0.051(3) Uani 1 1 d . . . . .
H40A H 1.013441 0.373339 0.743369 0.062 Uiso 1 1 calc R U . . .
H40B H 0.890579 0.310329 0.671041 0.062 Uiso 1 1 calc R U . . .
C41 C 0.6575(11) 0.6334(10) 0.8171(9) 0.054(3) Uani 1 1 d . . . . .
H41A H 0.628920 0.599376 0.750889 0.065 Uiso 1 1 calc R U . . .
H41B H 0.736358 0.678827 0.830883 0.065 Uiso 1 1 calc R U . . .
C42 C 0.5726(12) 0.6980(11) 0.8508(10) 0.074(4) Uani 1 1 d . . . . .
H42A H 0.519177 0.712641 0.800530 0.088 Uiso 1 1 calc R U . . .
H42B H 0.615516 0.766184 0.896499 0.088 Uiso 1 1 calc R U . . .
C43 C 0.5029(11) 0.6316(10) 0.8922(8) 0.055(3) Uani 1 1 d . . . . .
H43A H 0.513449 0.669339 0.957007 0.066 Uiso 1 1 calc R U . . .
H43B H 0.417397 0.615479 0.860966 0.066 Uiso 1 1 calc R U . . .
C44 C 0.5517(10) 0.5324(10) 0.8805(8) 0.053(3) Uani 1 1 d . . . . .
H44A H 0.561785 0.512106 0.936234 0.063 Uiso 1 1 calc R U . . .
H44B H 0.497514 0.473717 0.829950 0.063 Uiso 1 1 calc R U . . .
C45 C 0.7401(13) 0.8883(11) 0.7629(11) 0.068(4) Uani 1 1 d . . . . .
C46 C 0.7251(18) 0.7931(13) 0.6968(13) 0.098(5) Uani 1 1 d . . . . .
H46 H 0.788249 0.755089 0.698275 0.117 Uiso 1 1 calc R U . . .
C47 C 0.624(2) 0.7507(15) 0.6290(13) 0.119(7) Uani 1 1 d . . . . .
H47 H 0.615483 0.685310 0.583234 0.143 Uiso 1 1 calc R U . . .
C48 C 0.5325(19) 0.8076(14) 0.6302(12) 0.103(5) Uani 1 1 d . . . . .
H48 H 0.458316 0.779144 0.586497 0.124 Uiso 1 1 calc R U . . .
C49 C 0.5489(15) 0.9046(12) 0.6939(10) 0.077(4) Uani 1 1 d . . . . .
H49 H 0.488499 0.945501 0.690799 0.092 Uiso 1 1 calc R U . . .
C50 C 0.6499(14) 0.9428(11) 0.7610(10) 0.069(4) Uani 1 1 d . . . . .
H50 H 0.657971 1.007940 0.806951 0.083 Uiso 1 1 calc R U . . .
C51 C 0.8558(15) 0.9280(14) 0.8348(14) 0.124(7) Uani 1 1 d . . . . .
H51A H 0.851292 0.900333 0.884834 0.186 Uiso 1 1 calc R U . . .
H51B H 0.871387 1.005613 0.857097 0.186 Uiso 1 1 calc R U . . .
H51C H 0.920150 0.903989 0.809349 0.186 Uiso 1 1 calc R U . . .
C15A C 1.361(2) 0.870(2) 0.8668(19) 0.067(3) Uiso 0.5 1 d D . P A 1
H15D H 1.345731 0.824756 0.803959 0.101 Uiso 0.5 1 calc R U P A 1
H15E H 1.386545 0.828790 0.907202 0.101 Uiso 0.5 1 calc R U P A 1
H15F H 1.422958 0.931249 0.879071 0.101 Uiso 0.5 1 calc R U P A 1
C16A C 1.195(3) 0.9992(18) 0.8707(18) 0.067(3) Uiso 0.5 1 d D . P A 2
H16D H 1.258068 1.059980 0.882323 0.101 Uiso 0.5 1 calc R U P A 2
H16E H 1.146314 1.017393 0.913342 0.101 Uiso 0.5 1 calc R U P A 2
H16F H 1.145182 0.980713 0.808851 0.101 Uiso 0.5 1 calc R U P A 2
C14A C 1.336(2) 0.927(2) 0.9731(14) 0.067(3) Uiso 0.5 1 d D . P A 2
H14D H 1.372218 0.865239 0.973509 0.101 Uiso 0.5 1 calc R U P A 2
H14E H 1.294420 0.942294 1.020645 0.101 Uiso 0.5 1 calc R U P A 2
H14F H 1.398336 0.988643 0.983826 0.101 Uiso 0.5 1 calc R U P A 2
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'
Er Er -0.2586 4.9576 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Er1 O2 147.8(3) . . ?
O1 Er1 C21 133.4(3) . . ?
O1 Er1 C22 107.7(3) . . ?
O1 Er1 C23 83.5(3) . . ?
O1 Er1 C23 90.7(3) . 2_767 ?
O1 Er1 C24 121.5(3) . 2_767 ?
O1 Er1 C30 74.8(3) . . ?
O1 Er1 C36 82.0(3) . . ?
N1 Er1 O1 87.4(3) . . ?
N1 Er1 O2 84.1(3) . . ?
N1 Er1 C21 89.1(3) . . ?
N1 Er1 C22 69.5(3) . . ?
N1 Er1 C23 87.0(3) . . ?
N1 Er1 C23 118.3(3) . 2_767 ?
N1 Er1 C24 119.6(3) . 2_767 ?
N1 Er1 C30 81.2(3) . . ?
N1 Er1 C36 133.0(3) . . ?
O2 Er1 C21 77.6(3) . . ?
O2 Er1 C22 98.2(3) . . ?
O2 Er1 C23 126.8(3) . . ?
O2 Er1 C23 120.6(3) . 2_767 ?
O2 Er1 C24 89.4(3) . 2_767 ?
O2 Er1 C30 73.3(3) . . ?
O2 Er1 C36 81.4(3) . . ?
C21 Er1 C22 30.2(3) . . ?
C21 Er1 C30 150.0(3) . . ?
C22 Er1 C30 150.3(3) . . ?
C23 Er1 C21 49.9(3) . . ?
C23 Er1 C21 51.3(3) 2_767 . ?
C23 Er1 C22 52.8(3) 2_767 . ?
C23 Er1 C22 31.1(3) . . ?
C23 Er1 C23 31.9(4) 2_767 . ?
C23 Er1 C24 31.2(3) 2_767 2_767 ?
C23 Er1 C30 155.5(3) 2_767 . ?
C23 Er1 C30 155.6(3) . . ?
C24 Er1 C21 31.6(3) 2_767 . ?
C24 Er1 C22 52.3(3) 2_767 . ?
C24 Er1 C23 51.5(3) 2_767 . ?
C24 Er1 C30 151.9(3) 2_767 . ?
C36 Er1 C21 130.1(3) . . ?
C36 Er1 C22 156.8(3) . . ?
C36 Er1 C23 136.3(3) . . ?
C36 Er1 C23 107.5(3) . 2_767 ?
C36 Er1 C24 104.6(3) . 2_767 ?
C36 Er1 C30 51.9(3) . . ?
C37 O1 Er1 129.0(7) . . ?
C37 O1 C40 104.4(8) . . ?
C40 O1 Er1 123.6(6) . . ?
C1 N1 Er1 119.9(6) . . ?
C12 N1 Er1 134.3(7) . . ?
C12 N1 C1 105.8(8) . . ?
N1 C1 C6 111.2(9) . . ?
C2 C1 N1 128.0(9) . . ?
C2 C1 C6 120.7(9) . . ?
C41 O2 Er1 125.0(6) . . ?
C41 O2 C44 106.5(9) . . ?
C44 O2 Er1 127.0(7) . . ?
C1 C2 C22 114.4(9) . . ?
C3 C2 C1 117.8(10) . . ?
C3 C2 C22 127.7(10) . . ?
C2 C3 H3 118.5 . . ?
C2 C3 C4 123.0(11) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C13 121.2(10) . . ?
C5 C4 C3 119.0(11) . . ?
C5 C4 C13 119.7(10) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(10) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C7 106.4(9) . . ?
C5 C6 C1 119.3(10) . . ?
C5 C6 C7 134.3(10) . . ?
C8 C7 C6 137.8(10) . . ?
C8 C7 C12 118.1(10) . . ?
C12 C7 C6 104.1(9) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 C7 122.4(10) . . ?
C9 C8 H8 118.8 . . ?
C8 C9 C10 117.6(10) . . ?
C8 C9 C17 123.1(10) . . ?
C10 C9 C17 119.3(11) . . ?
C9 C10 H10 118.3 . . ?
C11 C10 C9 123.3(10) . . ?
C11 C10 H10 118.4 . . ?
C10 C11 C12 117.3(10) . . ?
C10 C11 C29 124.9(10) . . ?
C12 C11 C29 117.8(9) . . ?
N1 C12 C7 112.6(9) . . ?
N1 C12 C11 126.0(10) . . ?
C11 C12 C7 121.2(9) . . ?
C14 C13 C4 112.0(14) . . ?
C14 C13 C16 107.5(17) . . ?
C15 C13 C4 108.5(14) . . ?
C15 C13 C16A 107.5(17) . . ?
C15 C13 C14A 101.7(17) . . ?
C16 C13 C4 109.0(14) . . ?
C15A C13 C4 107.6(14) . . ?
C15A C13 C14 107.9(17) . . ?
C15A C13 C16 112.9(18) . . ?
C16A C13 C4 110.6(14) . . ?
C14A C13 C4 113.4(14) . . ?
C14A C13 C16A 114.5(17) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 C20 110.3(10) . . ?
C18 C17 C9 113.1(10) . . ?
C18 C17 C19 108.3(12) . . ?
C18 C17 C20 105.1(11) . . ?
C19 C17 C9 111.2(10) . . ?
C19 C17 C20 108.6(11) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Er1 75.4(6) . . ?
C22 C21 C24 111.1(10) . 2_767 ?
C22 C21 C28 130.8(9) . 2_767 ?
C24 C21 Er1 72.3(6) 2_767 . ?
C28 C21 Er1 120.3(7) 2_767 . ?
C28 C21 C24 118.1(9) 2_767 2_767 ?
C2 C22 Er1 108.0(6) . . ?
C21 C22 Er1 74.3(6) . . ?
C21 C22 C2 127.7(10) . . ?
C21 C22 C23 105.2(9) . . ?
C23 C22 Er1 73.3(6) . . ?
C23 C22 C2 125.9(9) . . ?
Er1 C23 Er1 148.1(4) 2_767 . ?
C22 C23 Er1 75.6(6) . . ?
C22 C23 Er1 116.1(7) . 2_767 ?
C23 C23 Er1 69.7(8) 2_767 . ?
C23 C23 Er1 78.4(8) 2_767 2_767 ?
C23 C23 C22 108.7(12) 2_767 . ?
C24 C23 Er1 112.2(8) . . ?
C24 C23 Er1 77.5(6) . 2_767 ?
C24 C23 C22 142.2(10) . . ?
C24 C23 C23 108.5(12) . 2_767 ?
C21 C24 Er1 76.2(6) 2_767 2_767 ?
C23 C24 Er1 71.3(6) . 2_767 ?
C23 C24 C21 106.1(9) . 2_767 ?
C23 C24 C25 134.5(10) . . ?
C25 C24 Er1 116.4(7) . 2_767 ?
C25 C24 C21 119.4(10) . 2_767 ?
C24 C25 H25 118.8 . . ?
C26 C25 C24 122.4(11) . . ?
C26 C25 H25 118.8 . . ?
C25 C26 H26 120.8 . . ?
C25 C26 C27 118.5(11) . . ?
C27 C26 H26 120.8 . . ?
C26 C27 H27 118.4 . . ?
C28 C27 C26 123.1(12) . . ?
C28 C27 H27 118.4 . . ?
C21 C28 H28 120.7 2_767 . ?
C27 C28 C21 118.5(10) . 2_767 ?
C27 C28 H28 120.7 . . ?
C30 C29 C11 169.0(12) . . ?
C29 C30 Er1 91.1(8) . . ?
C29 C30 C31 175.7(13) . . ?
C31 C30 Er1 84.6(7) . . ?
C32 C31 C30 123.4(11) . . ?
C32 C31 C36 121.1(11) . . ?
C36 C31 C30 115.5(11) . . ?
C31 C32 H32 118.9 . . ?
C31 C32 C33 122.1(11) . . ?
C33 C32 H32 118.9 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.6(11) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.5(11) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.6(11) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 Er1 108.1(7) . . ?
C31 C36 C35 116.1(10) . . ?
C35 C36 Er1 135.9(8) . . ?
O1 C37 H37A 109.4 . . ?
O1 C37 H37B 109.4 . . ?
O1 C37 C38 111.1(11) . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C37 C38 H38A 110.3 . . ?
C37 C38 H38B 110.3 . . ?
C37 C38 C39 107.3(11) . . ?
H38A C38 H38B 108.5 . . ?
C39 C38 H38A 110.3 . . ?
C39 C38 H38B 110.3 . . ?
C38 C39 H39A 111.3 . . ?
C38 C39 H39B 111.3 . . ?
C38 C39 C40 102.5(10) . . ?
H39A C39 H39B 109.2 . . ?
C40 C39 H39A 111.3 . . ?
C40 C39 H39B 111.3 . . ?
O1 C40 C39 108.3(9) . . ?
O1 C40 H40A 110.0 . . ?
O1 C40 H40B 110.0 . . ?
C39 C40 H40A 110.0 . . ?
C39 C40 H40B 110.0 . . ?
H40A C40 H40B 108.4 . . ?
O2 C41 H41A 110.3 . . ?
O2 C41 H41B 110.3 . . ?
O2 C41 C42 107.2(10) . . ?
H41A C41 H41B 108.5 . . ?
C42 C41 H41A 110.3 . . ?
C42 C41 H41B 110.3 . . ?
C41 C42 H42A 110.7 . . ?
C41 C42 H42B 110.7 . . ?
C41 C42 C43 105.3(11) . . ?
H42A C42 H42B 108.8 . . ?
C43 C42 H42A 110.7 . . ?
C43 C42 H42B 110.7 . . ?
C42 C43 H43A 110.6 . . ?
C42 C43 H43B 110.6 . . ?
H43A C43 H43B 108.8 . . ?
C44 C43 C42 105.6(10) . . ?
C44 C43 H43A 110.6 . . ?
C44 C43 H43B 110.6 . . ?
O2 C44 C43 106.5(10) . . ?
O2 C44 H44A 110.4 . . ?
O2 C44 H44B 110.4 . . ?
C43 C44 H44A 110.4 . . ?
C43 C44 H44B 110.4 . . ?
H44A C44 H44B 108.6 . . ?
C46 C45 C51 118.7(17) . . ?
C50 C45 C46 118.7(17) . . ?
C50 C45 C51 122.6(16) . . ?
C45 C46 H46 118.5 . . ?
C47 C46 C45 122.9(19) . . ?
C47 C46 H46 118.5 . . ?
C46 C47 H47 121.6 . . ?
C46 C47 C48 116.8(19) . . ?
C48 C47 H47 121.6 . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120(2) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.8(18) . . ?
C50 C49 H49 119.6 . . ?
C45 C50 H50 119.9 . . ?
C49 C50 C45 120.2(16) . . ?
C49 C50 H50 119.9 . . ?
C45 C51 H51A 109.5 . . ?
C45 C51 H51B 109.5 . . ?
C45 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C13 C15A H15D 109.5 . . ?
C13 C15A H15E 109.5 . . ?
C13 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13 C16A H16D 109.5 . . ?
C13 C16A H16E 109.5 . . ?
C13 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C13 C14A H14D 109.5 . . ?
C13 C14A H14E 109.5 . . ?
C13 C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
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
Er1 O1 2.338(7) . ?
Er1 N1 2.292(8) . ?
Er1 O2 2.349(7) . ?
Er1 C21 2.708(11) . ?
Er1 C22 2.722(10) . ?
Er1 C23 2.577(11) 2_767 ?
Er1 C23 2.692(11) . ?
Er1 C24 2.656(11) 2_767 ?
Er1 C30 2.985(11) . ?
Er1 C36 2.436(11) . ?
O1 C37 1.434(13) . ?
O1 C40 1.457(12) . ?
N1 C1 1.396(12) . ?
N1 C12 1.360(12) . ?
C1 C2 1.374(14) . ?
C1 C6 1.411(14) . ?
O2 C41 1.428(13) . ?
O2 C44 1.451(13) . ?
C2 C3 1.362(14) . ?
C2 C22 1.521(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(14) . ?
C4 C5 1.352(14) . ?
C4 C13 1.584(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(14) . ?
C6 C7 1.450(14) . ?
C7 C8 1.376(14) . ?
C7 C12 1.435(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.371(15) . ?
C9 C10 1.405(14) . ?
C9 C17 1.519(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(14) . ?
C11 C12 1.384(14) . ?
C11 C29 1.443(15) . ?
C13 C14 1.51(2) . ?
C13 C15 1.51(2) . ?
C13 C16 1.509(19) . ?
C13 C15A 1.50(2) . ?
C13 C16A 1.513(19) . ?
C13 C14A 1.51(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.501(18) . ?
C17 C19 1.503(16) . ?
C17 C20 1.533(17) . ?
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 1.415(14) . ?
C21 C24 1.460(13) 2_767 ?
C21 C28 1.443(14) 2_767 ?
C22 C23 1.451(14) . ?
C23 C23 1.45(2) 2_767 ?
C23 C24 1.410(14) . ?
C24 C25 1.416(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.348(15) . ?
C26 H26 0.9500 . ?
C26 C27 1.435(15) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(15) . ?
C28 H28 0.9500 . ?
C29 C30 1.200(15) . ?
C30 C31 1.432(15) . ?
C31 C32 1.371(15) . ?
C31 C36 1.432(15) . ?
C32 H32 0.9500 . ?
C32 C33 1.369(15) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(15) . ?
C34 H34 0.9500 . ?
C34 C35 1.409(15) . ?
C35 H35 0.9500 . ?
C35 C36 1.436(14) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.438(17) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.498(18) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.506(15) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.489(16) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.514(17) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.490(16) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.37(2) . ?
C45 C50 1.359(18) . ?
C45 C51 1.51(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.36(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.39(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.37(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.349(19) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
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
Er1 O1 C37 C38 175.5(9) . . . . ?
Er1 O1 C40 C39 173.4(7) . . . . ?
Er1 N1 C1 C2 -4.3(14) . . . . ?
Er1 N1 C1 C6 179.3(6) . . . . ?
Er1 N1 C12 C7 -179.0(7) . . . . ?
Er1 N1 C12 C11 6.2(17) . . . . ?
Er1 O2 C41 C42 -163.3(8) . . . . ?
Er1 O2 C44 C43 164.0(7) . . . . ?
Er1 C21 C22 C2 100.9(10) . . . . ?
Er1 C21 C22 C23 -67.3(7) . . . . ?
Er1 C22 C23 Er1 -148.3(6) . . . 2_767 ?
Er1 C22 C23 C23 -62.3(10) . . . 2_767 ?
Er1 C22 C23 C24 107.9(16) . . . . ?
Er1 C23 C24 Er1 -148.1(5) . . . 2_767 ?
Er1 C23 C24 C21 -79.2(9) . . . 2_767 ?
Er1 C23 C24 C21 68.9(8) 2_767 . . 2_767 ?
Er1 C23 C24 C25 102.9(13) . . . . ?
Er1 C23 C24 C25 -109.0(14) 2_767 . . . ?
Er1 C24 C25 C26 91.0(12) 2_767 . . . ?
Er1 C30 C31 C32 178.8(11) . . . . ?
Er1 C30 C31 C36 -1.3(9) . . . . ?
O1 C37 C38 C39 0.3(18) . . . . ?
N1 C1 C2 C3 -176.9(10) . . . . ?
N1 C1 C2 C22 6.6(16) . . . . ?
N1 C1 C6 C5 177.3(9) . . . . ?
N1 C1 C6 C7 0.2(12) . . . . ?
C1 N1 C12 C7 1.0(12) . . . . ?
C1 N1 C12 C11 -173.7(11) . . . . ?
C1 C2 C3 C4 2.0(18) . . . . ?
C1 C2 C22 Er1 -4.9(11) . . . . ?
C1 C2 C22 C21 -88.7(13) . . . . ?
C1 C2 C22 C23 77.2(13) . . . . ?
C1 C6 C7 C8 177.7(12) . . . . ?
C1 C6 C7 C12 0.4(11) . . . . ?
O2 C41 C42 C43 -18.1(14) . . . . ?
C2 C1 C6 C5 0.6(16) . . . . ?
C2 C1 C6 C7 -176.5(9) . . . . ?
C2 C3 C4 C5 -3.1(18) . . . . ?
C2 C3 C4 C13 178.4(10) . . . . ?
C2 C22 C23 Er1 -100.4(10) . . . . ?
C2 C22 C23 Er1 111.3(10) . . . 2_767 ?
C2 C22 C23 C23 -162.7(11) . . . 2_767 ?
C2 C22 C23 C24 7(2) . . . . ?
C3 C2 C22 Er1 179.0(10) . . . . ?
C3 C2 C22 C21 95.1(15) . . . . ?
C3 C2 C22 C23 -99.0(14) . . . . ?
C3 C4 C5 C6 2.8(17) . . . . ?
C3 C4 C13 C14 -22.0(19) . . . . ?
C3 C4 C13 C15 131.5(16) . . . . ?
C3 C4 C13 C16 -140.8(16) . . . . ?
C3 C4 C13 C15A 96.5(17) . . . . ?
C3 C4 C13 C16A -110.8(16) . . . . ?
C3 C4 C13 C14A 19(2) . . . . ?
C4 C5 C6 C1 -1.6(16) . . . . ?
C4 C5 C6 C7 174.5(11) . . . . ?
C5 C4 C13 C14 159.5(15) . . . . ?
C5 C4 C13 C15 -47.0(18) . . . . ?
C5 C4 C13 C16 40.7(18) . . . . ?
C5 C4 C13 C15A -82.0(17) . . . . ?
C5 C4 C13 C16A 70.7(17) . . . . ?
C5 C4 C13 C14A -159.1(15) . . . . ?
C5 C6 C7 C8 1(2) . . . . ?
C5 C6 C7 C12 -176.1(12) . . . . ?
C6 C1 C2 C3 -0.8(16) . . . . ?
C6 C1 C2 C22 -177.3(9) . . . . ?
C6 C7 C8 C9 -173.9(12) . . . . ?
C6 C7 C12 N1 -0.9(12) . . . . ?
C6 C7 C12 C11 174.1(10) . . . . ?
C7 C8 C9 C10 -1.1(17) . . . . ?
C7 C8 C9 C17 177.5(11) . . . . ?
C8 C7 C12 N1 -178.8(9) . . . . ?
C8 C7 C12 C11 -3.8(16) . . . . ?
C8 C9 C10 C11 -0.4(17) . . . . ?
C8 C9 C17 C18 8.4(18) . . . . ?
C8 C9 C17 C19 -113.7(13) . . . . ?
C8 C9 C17 C20 125.7(13) . . . . ?
C9 C10 C11 C12 -0.3(17) . . . . ?
C9 C10 C11 C29 -178.6(11) . . . . ?
C10 C9 C17 C18 -173.0(12) . . . . ?
C10 C9 C17 C19 64.9(15) . . . . ?
C10 C9 C17 C20 -55.7(14) . . . . ?
C10 C11 C12 N1 176.7(10) . . . . ?
C10 C11 C12 C7 2.4(16) . . . . ?
C10 C11 C29 C30 -166(6) . . . . ?
C11 C29 C30 Er1 -15(7) . . . . ?
C12 N1 C1 C2 175.6(10) . . . . ?
C12 N1 C1 C6 -0.7(12) . . . . ?
C12 C7 C8 C9 3.2(17) . . . . ?
C12 C11 C29 C30 16(7) . . . . ?
C13 C4 C5 C6 -178.7(10) . . . . ?
C17 C9 C10 C11 -179.1(11) . . . . ?
C21 C22 C23 Er1 -80.2(9) . . . 2_767 ?
C21 C22 C23 Er1 68.1(7) . . . . ?
C21 C22 C23 C23 5.8(14) . . . 2_767 ?
C21 C22 C23 C24 176.0(15) . . . . ?
C21 C24 C25 C26 2.5(17) 2_767 . . . ?
C22 C2 C3 C4 178.0(10) . . . . ?
C22 C23 C24 Er1 116.8(16) . . . 2_767 ?
C22 C23 C24 C21 -174.3(14) . . . 2_767 ?
C22 C23 C24 C25 8(3) . . . . ?
C23 C23 C24 Er1 -73.1(10) 2_767 . . 2_767 ?
C23 C23 C24 C21 -4.2(15) 2_767 . . 2_767 ?
C23 C23 C24 C25 177.9(12) 2_767 . . . ?
C23 C24 C25 C26 -179.8(12) . . . . ?
C24 C21 C22 Er1 64.0(8) 2_767 . . . ?
C24 C21 C22 C2 164.9(10) 2_767 . . . ?
C24 C21 C22 C23 -3.3(12) 2_767 . . . ?
C24 C25 C26 C27 -1.9(18) . . . . ?
C25 C26 C27 C28 1.7(19) . . . . ?
C26 C27 C28 C21 -1.9(18) . . . 2_767 ?
C28 C21 C22 Er1 -117.6(12) 2_767 . . . ?
C28 C21 C22 C2 -16.7(19) 2_767 . . . ?
C28 C21 C22 C23 175.0(11) 2_767 . . . ?
C29 C11 C12 N1 -4.8(18) . . . . ?
C29 C11 C12 C7 -179.2(10) . . . . ?
C30 C31 C32 C33 179.5(11) . . . . ?
C30 C31 C36 Er1 1.7(12) . . . . ?
C30 C31 C36 C35 -179.1(10) . . . . ?
C31 C32 C33 C34 -1.4(19) . . . . ?
C32 C31 C36 Er1 -178.4(9) . . . . ?
C32 C31 C36 C35 0.8(17) . . . . ?
C32 C33 C34 C35 2.7(18) . . . . ?
C33 C34 C35 C36 -2.2(18) . . . . ?
C34 C35 C36 Er1 179.4(8) . . . . ?
C34 C35 C36 C31 0.4(16) . . . . ?
C36 C31 C32 C33 -0.3(19) . . . . ?
C37 O1 C40 C39 -24.9(13) . . . . ?
C37 C38 C39 C40 -15.0(16) . . . . ?
C38 C39 C40 O1 24.7(14) . . . . ?
C40 O1 C37 C38 15.1(16) . . . . ?
C41 O2 C44 C43 -29.3(12) . . . . ?
C41 C42 C43 C44 0.2(14) . . . . ?
C42 C43 C44 O2 17.4(13) . . . . ?
C44 O2 C41 C42 29.6(13) . . . . ?
C45 C46 C47 C48 -1(3) . . . . ?
C46 C45 C50 C49 -1(2) . . . . ?
C46 C47 C48 C49 4(3) . . . . ?
C47 C48 C49 C50 -5(3) . . . . ?
C48 C49 C50 C45 4(2) . . . . ?
C50 C45 C46 C47 0(3) . . . . ?
C51 C45 C46 C47 179.9(18) . . . . ?
C51 C45 C50 C49 178.6(14) . . . . ?
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 -0.999 0.000 0.500 406.7 145.3 ?
