#------------------------------------------------------------------------------
#$Date: 2023-07-07 01:54:56 +0300 (Fri, 07 Jul 2023) $
#$Revision: 285073 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/34/7713410.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_7713410
loop_
_publ_author_name
'Kumar, Pawan'
'Kalita, Pankaj'
'Palacios, Maria A.'
'Kumar, Vierandra'
'Acharya, Joydev'
'Colacio, Enrique'
'Chandrasekhar, Vadapalli'
_publ_section_title
;
 Synthesis, Structures and Magnetic studies of Hexanuclear Lanthanide
 Complexes: SMM behavior in DyIII analogue and MCE properties in the GdIII
 analogue
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01489D
_journal_year                    2023
_chemical_formula_moiety         'C94 H100 Er6 F12 N16 O26, 2(N O3), 2(C H4 O)'
_chemical_formula_sum            'C96 H108 Er6 F12 N18 O34'
_chemical_formula_weight         3289.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-11
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-06-19 deposited with the CCDC.	2023-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.575(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.8051(4)
_cell_length_b                   20.1675(5)
_cell_length_c                   19.4036(5)
_cell_measurement_reflns_used    20294
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      28.8700
_cell_measurement_theta_min      2.6180
_cell_volume                     5743.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  93.00   0.50   72.24    --    7.10  57.00  60.00  232
  2  ω     51.00  93.00   0.50   72.24    --    7.10  77.00-120.00   84
  3  ω     63.00  96.00   0.50   72.24    --    7.10  77.00 150.00   66
  4  ω    -36.00   5.00   0.50   72.24    --   -7.50  57.00-120.00   82
  5  ω    -96.00 -33.00   0.50   72.24    --   -7.50 -19.00-150.00  126
  6  ω    -10.00  30.00   0.50   72.24    --   -7.50 -19.00-150.00   80
  7  ω     19.00  44.00   0.50   72.24    --   -7.50  57.00-120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0470605000
_diffrn_orient_matrix_UB_12      0.0017940000
_diffrn_orient_matrix_UB_13      -0.0128440000
_diffrn_orient_matrix_UB_21      0.0027623000
_diffrn_orient_matrix_UB_22      -0.0311774000
_diffrn_orient_matrix_UB_23      -0.0165098000
_diffrn_orient_matrix_UB_31      -0.0106206000
_diffrn_orient_matrix_UB_32      -0.0161497000
_diffrn_orient_matrix_UB_33      0.0303970000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            56351
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.942
_diffrn_reflns_theta_min         2.580
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.438
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_description       block
_exptl_crystal_F_000             3196
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         4.521
_refine_diff_density_min         -1.217
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     816
_refine_ls_number_reflns         13457
_refine_ls_number_restraints     140
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0598P)²+99.3054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1622
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9918
_reflns_number_total             13457
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01489d2.cif
_cod_data_source_block           aj1860
_cod_database_code               7713410
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNOFEr
_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   0.665
_shelx_estimated_absorpt_t_min   0.556
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O17-C44
 1.43 with sigma of 0.02
 C1D-F10 \\sim C1D-F11 \\sim C1D-F12
 with sigma of 0.02
 C1B-F1 \\sim C1B-F2 \\sim C1B-F6
 with sigma of 0.02
 C1A-F3 \\sim C1A-F4 \\sim C1A-F5
 with sigma of 0.02
 C1C-F7 \\sim C1C-F8 \\sim C1C-F9
 with sigma of 0.02
 F10-F11 \\sim F11-F12 \\sim F12-F10
 with sigma of 0.03
 F7-F8 \\sim F8-F9 \\sim F9-F7
 with sigma of 0.03
 F3-F4 \\sim F4-F5 \\sim F5-F3
 with sigma of 0.03
 F1-F2 \\sim F2-F6 \\sim F6-F1
 with sigma of 0.03
 O13-C43 \\sim O13-C43A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F3 \\sim F4 \\sim F5 \\sim C1A: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.002 within 1.7A
F7 \\sim F8 \\sim F9 \\sim C1C: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.002 within 1.7A
F10 \\sim F11 \\sim F12 \\sim C1D: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.002 within 1.7A
Uanis(C43) = Uanis(C43A)
4. Rigid body (RIGU) restrains
 F3, F4, F5, C1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F10, F11, F12, C1D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F7, F8, F9, C1C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O13, C43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O13, C43A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F10)=Sof(F11)=Sof(F12)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(1)
 Sof(F3)=Sof(F4)=Sof(F5)=Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=FVAR(1)
 Sof(F7)=Sof(F8)=Sof(F9)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F6)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=FVAR(2)
 Sof(H13A)=Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=1-FVAR(3)
 Sof(H13)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=FVAR(3)
6.a Riding coordinates:
 O13(H13A), O13(H13), C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,
 H1CC), C1D(H1DA,H1DB,H1DC)
6.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,
 H18B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B),
 C36(H36A,H36B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C4(H4), C5(H5), C7(H7A), C10(H10), C11(H11), C12(H12),
 C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C28(H28), C29(H29), C30(H30),
  C38(H38), C41(H41)
6.d Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C43A(H43D,H43E,H43F), C44(H44A,H44B,H44C)
6.e Idealised tetrahedral OH refined as rotating group:
 O7(H7), O17(H17)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.535
_oxdiff_exptl_absorpt_empirical_full_min 0.617
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'
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 0.51373(3) 0.58788(2) 0.46781(2) 0.02812(11) Uani 1 1 d . . . . .
Er2 Er 0.77676(3) 0.74828(2) 0.36190(2) 0.02851(11) Uani 1 1 d . . . . .
Er3 Er 0.70374(3) 0.61380(2) 0.23505(2) 0.02726(11) Uani 1 1 d . . . . .
F1 F 0.8268(12) 0.4000(7) 0.3284(7) 0.098(6) Uani 0.619(12) 1 d D . P A 1
F2 F 0.9346(9) 0.4495(7) 0.2913(9) 0.102(6) Uani 0.619(12) 1 d D . P A 1
F3 F 0.9019(13) 1.0027(9) 0.4430(10) 0.101(4) Uani 0.479(13) 1 d D U P B 1
F4 F 0.9802(13) 0.9174(9) 0.4667(11) 0.102(4) Uani 0.479(13) 1 d D U P B 1
F5 F 0.8893(13) 0.9499(9) 0.5331(11) 0.101(4) Uani 0.479(13) 1 d D U P B 1
F6 F 0.8755(10) 0.3647(6) 0.2388(8) 0.092(5) Uani 0.619(12) 1 d D . P A 1
F7 F 0.5840(19) 0.4904(12) 0.0257(12) 0.122(6) Uani 0.381(12) 1 d D U P A 2
F8 F 0.607(2) 0.3952(12) 0.0603(11) 0.122(6) Uani 0.381(12) 1 d D U P A 2
F9 F 0.7018(19) 0.4431(13) 0.0141(11) 0.122(6) Uani 0.381(12) 1 d D U P A 2
F10 F 0.5942(17) 0.9920(10) 0.3806(15) 0.158(7) Uani 0.521(13) 1 d D U P B 2
F11 F 0.5321(19) 0.9054(10) 0.3802(16) 0.160(7) Uani 0.521(13) 1 d D U P B 2
F12 F 0.5741(19) 0.9375(11) 0.2959(15) 0.159(7) Uani 0.521(13) 1 d D U P B 2
O1 O 0.3966(5) 0.6629(4) 0.4501(4) 0.0431(18) Uani 1 1 d . . . . .
O2 O 0.6486(5) 0.6281(3) 0.5242(3) 0.0325(15) Uani 1 1 d . . . . .
O3 O 0.8391(5) 0.8102(4) 0.2749(4) 0.0410(17) Uani 1 1 d . . . . .
H3 H 0.828(9) 0.859(7) 0.273(7) 0.061 Uiso 1 1 d . U . . .
O4 O 0.8073(4) 0.6442(3) 0.3264(3) 0.0280(13) Uani 1 1 d . . . . .
O5 O 0.5923(4) 0.4948(3) 0.5167(3) 0.0312(14) Uani 1 1 d . . . . .
O6 O 0.4591(4) 0.5750(3) 0.3518(3) 0.0338(15) Uani 1 1 d . . . . .
O7 O 0.8324(5) 0.6307(4) 0.1744(4) 0.0389(16) Uani 1 1 d . . . . .
H7 H 0.882390 0.610422 0.180888 0.058 Uiso 1 1 calc R U . . .
O8 O 0.6781(4) 0.7191(3) 0.2672(3) 0.0289(13) Uani 1 1 d . . . . .
O9 O 0.6776(5) 0.8377(3) 0.3533(4) 0.0382(16) Uani 1 1 d . . . . .
O10 O 0.8455(5) 0.8367(4) 0.4302(4) 0.0455(18) Uani 1 1 d . . . . .
O11 O 0.6625(5) 0.5392(4) 0.1422(3) 0.0380(16) Uani 1 1 d . . . . .
O12 O 0.7833(4) 0.5161(3) 0.2596(3) 0.0318(14) Uani 1 1 d . . . . .
O13 O 0.4810(6) 0.6170(4) 0.5805(4) 0.051(2) Uani 1 1 d D . . . .
H13A H 0.515038 0.581963 0.608676 0.076 Uiso 0.316(19) 1 d R U P C 2
H13 H 0.414438 0.610503 0.578206 0.076 Uiso 0.684(19) 1 d R U P C 1
N1 N 0.5718(5) 0.6920(4) 0.4197(4) 0.0306(17) Uani 1 1 d . . . . .
N2 N 0.6672(5) 0.7009(4) 0.4356(4) 0.0260(16) Uani 1 1 d . . . . .
N3 N 0.8488(6) 0.6982(4) 0.4735(4) 0.0352(18) Uani 1 1 d . . . . .
N4 N 0.9520(5) 0.7340(4) 0.3711(5) 0.0365(19) Uani 1 1 d . . . . .
N5 N 0.6254(5) 0.5523(4) 0.3897(4) 0.0240(15) Uani 1 1 d . . . . .
N6 N 0.6034(5) 0.5725(4) 0.3190(4) 0.0259(16) Uani 1 1 d . . . . .
N7 N 0.5366(6) 0.6250(4) 0.1954(4) 0.0298(17) Uani 1 1 d . . . . .
N8 N 0.6662(6) 0.6835(4) 0.1238(4) 0.0339(18) Uani 1 1 d . . . . .
C1 C 0.3691(8) 0.6985(6) 0.3927(6) 0.046(3) Uani 1 1 d . . . . .
C1A C 0.9017(11) 0.9426(7) 0.4688(9) 0.101(4) Uani 1 1 d D U . . .
H1AA H 0.883702 0.956844 0.513328 0.152 Uiso 0.521(13) 1 d R U P B 2
H1AB H 0.909482 0.981574 0.440008 0.152 Uiso 0.521(13) 1 d R U P B 2
H1AC H 0.959352 0.918174 0.477198 0.152 Uiso 0.521(13) 1 d R U P B 2
C1B C 0.8615(8) 0.4164(6) 0.2729(6) 0.057(3) Uani 1 1 d D . . . .
H1BA H 0.880710 0.381626 0.242673 0.085 Uiso 0.381(12) 1 d R U P A 2
H1BB H 0.832920 0.396056 0.310493 0.085 Uiso 0.381(12) 1 d R U P A 2
H1BC H 0.914770 0.442166 0.292753 0.085 Uiso 0.381(12) 1 d R U P A 2
C1C C 0.6440(14) 0.4530(9) 0.0582(8) 0.122(6) Uani 1 1 d D U . . .
H1CA H 0.624438 0.407492 0.065926 0.183 Uiso 0.619(12) 1 d R U P A 1
H1CB H 0.688988 0.452622 0.025306 0.183 Uiso 0.619(12) 1 d R U P A 1
H1CC H 0.591238 0.479592 0.039086 0.183 Uiso 0.619(12) 1 d R U P A 1
C1D C 0.5935(18) 0.9356(9) 0.3577(13) 0.159(7) Uani 1 1 d D U . . .
H1DA H 0.600865 0.978319 0.381815 0.238 Uiso 0.479(13) 1 d R U P B 1
H1DB H 0.543615 0.910799 0.374265 0.238 Uiso 0.479(13) 1 d R U P B 1
H1DC H 0.579234 0.943169 0.307545 0.238 Uiso 0.479(13) 1 d R U P B 1
C2 C 0.2763(8) 0.7026(7) 0.3665(8) 0.060(4) Uani 1 1 d . . . . .
H2 H 0.232489 0.681130 0.390324 0.072 Uiso 1 1 calc R U . . .
C3 C 0.2476(9) 0.7384(8) 0.3050(8) 0.066(4) Uani 1 1 d . . . . .
H3A H 0.185617 0.736418 0.284780 0.079 Uiso 1 1 calc R U . . .
C4 C 0.3067(9) 0.7753(7) 0.2748(8) 0.064(4) Uani 1 1 d . . . . .
H4 H 0.285633 0.802699 0.236220 0.076 Uiso 1 1 calc R U . . .
C5 C 0.3977(8) 0.7731(6) 0.2999(7) 0.052(3) Uani 1 1 d . . . . .
H5 H 0.439009 0.799520 0.278197 0.062 Uiso 1 1 calc R U . . .
C6 C 0.4316(7) 0.7332(5) 0.3565(6) 0.039(2) Uani 1 1 d . . . . .
C7 C 0.5284(7) 0.7344(5) 0.3788(6) 0.036(2) Uani 1 1 d . . . . .
H7A H 0.562614 0.769211 0.361837 0.043 Uiso 1 1 calc R U . . .
C8 C 0.6966(6) 0.6647(4) 0.4901(5) 0.0288(19) Uani 1 1 d . . . . .
C9 C 0.7978(7) 0.6650(5) 0.5139(5) 0.030(2) Uani 1 1 d . . . . .
C10 C 0.8320(7) 0.6311(5) 0.5723(5) 0.035(2) Uani 1 1 d . . . . .
H10 H 0.792940 0.609790 0.600582 0.042 Uiso 1 1 calc R U . . .
C11 C 0.9257(8) 0.6289(6) 0.5890(6) 0.043(3) Uani 1 1 d . . . . .
H11 H 0.952274 0.603792 0.627904 0.052 Uiso 1 1 calc R U . . .
C12 C 0.9797(8) 0.6625(6) 0.5500(6) 0.049(3) Uani 1 1 d . . . . .
H12 H 1.043898 0.663013 0.562475 0.059 Uiso 1 1 calc R U . . .
C13 C 0.9392(7) 0.6968(5) 0.4906(5) 0.038(2) Uani 1 1 d . . . . .
C14 C 0.9940(7) 0.7353(6) 0.4444(6) 0.044(3) Uani 1 1 d . . . . .
H14A H 0.999417 0.781881 0.460492 0.052 Uiso 1 1 calc R U . . .
H14B H 1.056088 0.716379 0.447900 0.052 Uiso 1 1 calc R U . . .
C15 C 0.9903(7) 0.7901(6) 0.3333(6) 0.047(3) Uani 1 1 d . . . . .
H15A H 1.053417 0.779236 0.325531 0.056 Uiso 1 1 calc R U . . .
H15B H 0.992382 0.830674 0.362178 0.056 Uiso 1 1 calc R U . . .
C16 C 0.9331(8) 0.8026(6) 0.2646(6) 0.046(3) Uani 1 1 d . . . . .
H16A H 0.954485 0.843342 0.243210 0.056 Uiso 1 1 calc R U . . .
H16B H 0.939268 0.765058 0.232705 0.056 Uiso 1 1 calc R U . . .
C17 C 0.9674(7) 0.6693(5) 0.3370(6) 0.040(2) Uani 1 1 d . . . . .
H17A H 1.028356 0.652128 0.355754 0.047 Uiso 1 1 calc R U . . .
H17B H 0.966831 0.676656 0.286450 0.047 Uiso 1 1 calc R U . . .
C18 C 0.8960(6) 0.6177(5) 0.3479(5) 0.034(2) Uani 1 1 d . . . . .
H18A H 0.905375 0.577411 0.320603 0.041 Uiso 1 1 calc R U . . .
H18B H 0.901832 0.605230 0.397658 0.041 Uiso 1 1 calc R U . . .
C19 C 0.6830(6) 0.4864(4) 0.5263(5) 0.030(2) Uani 1 1 d . . . . .
C20 C 0.7273(7) 0.4650(5) 0.5899(5) 0.037(2) Uani 1 1 d . . . . .
H20 H 0.693037 0.458359 0.627403 0.045 Uiso 1 1 calc R U . . .
C21 C 0.8198(8) 0.4531(6) 0.6001(5) 0.042(2) Uani 1 1 d . . . . .
H21 H 0.847967 0.439436 0.644641 0.050 Uiso 1 1 calc R U . . .
C22 C 0.8728(7) 0.4607(5) 0.5463(6) 0.038(2) Uani 1 1 d . . . . .
H22 H 0.936211 0.451430 0.553200 0.046 Uiso 1 1 calc R U . . .
C23 C 0.8303(7) 0.4820(5) 0.4833(5) 0.034(2) Uani 1 1 d . . . . .
H23 H 0.865236 0.486719 0.445852 0.041 Uiso 1 1 calc R U . . .
C24 C 0.7369(6) 0.4971(5) 0.4719(5) 0.030(2) Uani 1 1 d . . . . .
C25 C 0.7027(7) 0.5223(5) 0.4028(5) 0.030(2) Uani 1 1 d . . . . .
H25 H 0.738644 0.516385 0.366227 0.036 Uiso 1 1 calc R U . . .
C26 C 0.5157(7) 0.5842(4) 0.3077(5) 0.030(2) Uani 1 1 d . . . . .
C27 C 0.4777(6) 0.6098(5) 0.2379(5) 0.030(2) Uani 1 1 d . . . . .
C28 C 0.3843(8) 0.6175(6) 0.2206(6) 0.042(2) Uani 1 1 d . . . . .
H28 H 0.343129 0.605081 0.251987 0.050 Uiso 1 1 calc R U . . .
C29 C 0.3533(8) 0.6439(7) 0.1557(7) 0.054(3) Uani 1 1 d . . . . .
H29 H 0.289865 0.649951 0.141734 0.065 Uiso 1 1 calc R U . . .
C30 C 0.4148(9) 0.6611(6) 0.1122(6) 0.050(3) Uani 1 1 d . . . . .
H30 H 0.394290 0.679564 0.067893 0.060 Uiso 1 1 calc R U . . .
C31 C 0.5075(7) 0.6515(6) 0.1328(5) 0.039(2) Uani 1 1 d . . . . .
C32 C 0.5781(7) 0.6672(6) 0.0857(5) 0.039(2) Uani 1 1 d . . . . .
H32A H 0.584925 0.628445 0.055432 0.047 Uiso 1 1 calc R U . . .
H32B H 0.556500 0.704986 0.055330 0.047 Uiso 1 1 calc R U . . .
C33 C 0.7359(8) 0.6724(5) 0.0773(5) 0.041(2) Uani 1 1 d . . . . .
H33A H 0.730036 0.706867 0.040687 0.049 Uiso 1 1 calc R U . . .
H33B H 0.725361 0.628735 0.054340 0.049 Uiso 1 1 calc R U . . .
C34 C 0.8315(8) 0.6743(6) 0.1162(5) 0.041(2) Uani 1 1 d . . . . .
H34A H 0.876171 0.659377 0.085751 0.049 Uiso 1 1 calc R U . . .
H34B H 0.847474 0.719913 0.132223 0.049 Uiso 1 1 calc R U . . .
C35 C 0.6691(8) 0.7542(5) 0.1492(6) 0.043(3) Uani 1 1 d . . . . .
H35A H 0.733018 0.769885 0.155333 0.052 Uiso 1 1 calc R U . . .
H35B H 0.633983 0.782506 0.113504 0.052 Uiso 1 1 calc R U . . .
C36 C 0.6308(7) 0.7620(5) 0.2167(5) 0.036(2) Uani 1 1 d . . . . .
H36A H 0.637708 0.808563 0.232748 0.044 Uiso 1 1 calc R U . . .
H36B H 0.565117 0.750964 0.209983 0.044 Uiso 1 1 calc R U . . .
C37 C 0.6755(10) 0.8977(5) 0.3706(7) 0.053(3) Uani 1 1 d . . . . .
C38 C 0.7537(9) 0.9308(6) 0.4071(8) 0.058(3) Uani 1 1 d . . . . .
H38 H 0.750999 0.977411 0.413681 0.069 Uiso 1 1 calc R U . . .
C39 C 0.8295(10) 0.8987(6) 0.4318(6) 0.051(3) Uani 1 1 d . . . . .
C40 C 0.6872(10) 0.4834(6) 0.1261(6) 0.052(3) Uani 1 1 d . . . . .
C41 C 0.7472(10) 0.4418(6) 0.1660(7) 0.059(4) Uani 1 1 d . . . . .
H41 H 0.757437 0.398455 0.149499 0.071 Uiso 1 1 calc R U . . .
C42 C 0.7932(8) 0.4621(5) 0.2305(6) 0.042(2) Uani 1 1 d . . . . .
C43 C 0.5162(14) 0.5928(9) 0.6449(8) 0.053(4) Uani 0.684(19) 1 d D . P C 1
H43A H 0.477022 0.557181 0.658278 0.079 Uiso 0.684(19) 1 calc R U P C 1
H43B H 0.518978 0.628619 0.679293 0.079 Uiso 0.684(19) 1 calc R U P C 1
H43C H 0.577664 0.575484 0.642982 0.079 Uiso 0.684(19) 1 calc R U P C 1
C43A C 0.412(2) 0.6305(19) 0.6197(19) 0.053(4) Uani 0.316(19) 1 d D . P C 2
H43D H 0.353735 0.617372 0.593879 0.079 Uiso 0.316(19) 1 calc R U P C 2
H43E H 0.411579 0.678083 0.629804 0.079 Uiso 0.316(19) 1 calc R U P C 2
H43F H 0.422869 0.605614 0.663433 0.079 Uiso 0.316(19) 1 calc R U P C 2
O14 O 0.7773(8) 0.9259(5) 0.2325(6) 0.078(3) Uani 1 1 d . . . . .
O15 O 0.7921(9) 1.0279(6) 0.2634(6) 0.089(4) Uani 1 1 d . . . . .
O16 O 0.9101(9) 0.9633(6) 0.2788(9) 0.116(5) Uani 1 1 d . . . . .
N9 N 0.8271(9) 0.9715(7) 0.2568(7) 0.076(4) Uani 1 1 d . . . . .
O17 O 1.0053(7) 0.5863(6) 0.1896(7) 0.081(3) Uani 1 1 d D . . . .
H17 H 1.027909 0.548120 0.189962 0.122 Uiso 1 1 calc R U . . .
C44 C 1.0690(12) 0.6340(10) 0.1661(11) 0.106(7) Uani 1 1 d D . . . .
H44A H 1.060282 0.635716 0.115195 0.160 Uiso 1 1 calc R U . . .
H44B H 1.131615 0.620217 0.182635 0.160 Uiso 1 1 calc R U . . .
H44C H 1.057891 0.677962 0.184747 0.160 Uiso 1 1 calc R U . . .
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'
F F 0.0171 0.0103 '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 115.6(3) . . ?
O1 Er1 O5 156.2(2) . . ?
O1 Er1 O5 89.0(2) . 3_666 ?
O1 Er1 O6 76.5(3) . . ?
O1 Er1 O13 74.5(3) . . ?
O1 Er1 N1 71.3(3) . . ?
O1 Er1 N5 130.4(3) . . ?
O2 Er1 O5 74.7(2) . . ?
O2 Er1 O5 138.4(2) . 3_666 ?
O2 Er1 O6 132.6(2) . . ?
O2 Er1 O13 75.2(3) . . ?
O2 Er1 N1 63.9(2) . . ?
O2 Er1 N5 77.6(2) . . ?
O5 Er1 O5 71.5(3) 3_666 . ?
O5 Er1 O13 88.6(3) . . ?
O5 Er1 O13 80.6(3) 3_666 . ?
O5 Er1 N1 156.8(2) 3_666 . ?
O5 Er1 N1 130.4(2) . . ?
O5 Er1 N5 71.4(2) . . ?
O5 Er1 N5 112.6(2) 3_666 . ?
O6 Er1 O5 83.7(2) . 3_666 ?
O6 Er1 O5 113.4(2) . . ?
O6 Er1 O13 147.1(3) . . ?
O6 Er1 N1 79.8(2) . . ?
O6 Er1 N5 63.2(2) . . ?
O13 Er1 N1 105.0(3) . . ?
O13 Er1 N5 149.7(3) . . ?
N5 Er1 N1 74.1(2) . . ?
O3 Er2 N2 161.9(3) . . ?
O3 Er2 N3 131.7(3) . . ?
O3 Er2 N4 68.3(3) . . ?
O4 Er2 O3 99.1(3) . . ?
O4 Er2 O9 147.8(2) . . ?
O4 Er2 O10 140.9(3) . . ?
O4 Er2 N2 89.5(2) . . ?
O4 Er2 N3 79.0(2) . . ?
O4 Er2 N4 71.4(3) . . ?
O8 Er2 O3 80.2(2) . . ?
O8 Er2 O4 69.4(2) . . ?
O8 Er2 O9 79.0(2) . . ?
O8 Er2 O10 146.2(2) . . ?
O8 Er2 N2 88.1(2) . . ?
O8 Er2 N3 138.9(2) . . ?
O8 Er2 N4 124.0(3) . . ?
O9 Er2 O3 80.9(3) . . ?
O9 Er2 O10 71.1(3) . . ?
O9 Er2 N2 83.4(2) . . ?
O9 Er2 N3 124.8(3) . . ?
O9 Er2 N4 135.2(3) . . ?
O10 Er2 O3 79.9(3) . . ?
O10 Er2 N2 103.4(3) . . ?
O10 Er2 N3 73.5(3) . . ?
O10 Er2 N4 72.1(3) . . ?
N2 Er2 N3 65.4(3) . . ?
N2 Er2 N4 129.7(3) . . ?
N3 Er2 N4 65.5(3) . . ?
O4 Er3 O7 81.1(2) . . ?
O4 Er3 O11 147.9(2) . . ?
O4 Er3 O12 78.2(2) . . ?
O4 Er3 N6 88.8(2) . . ?
O4 Er3 N7 139.0(2) . . ?
O4 Er3 N8 123.8(2) . . ?
O7 Er3 N6 162.3(2) . . ?
O7 Er3 N7 130.9(2) . . ?
O7 Er3 N8 66.9(3) . . ?
O8 Er3 O4 69.6(2) . . ?
O8 Er3 O7 100.2(2) . . ?
O8 Er3 O11 140.6(2) . . ?
O8 Er3 O12 147.5(2) . . ?
O8 Er3 N6 89.8(2) . . ?
O8 Er3 N7 78.7(2) . . ?
O8 Er3 N8 72.1(2) . . ?
O11 Er3 O7 81.8(3) . . ?
O11 Er3 N6 99.8(3) . . ?
O11 Er3 N7 71.2(2) . . ?
O11 Er3 N8 72.7(3) . . ?
O12 Er3 O7 78.8(2) . . ?
O12 Er3 O11 71.9(2) . . ?
O12 Er3 N6 84.9(2) . . ?
O12 Er3 N7 126.6(2) . . ?
O12 Er3 N8 133.3(2) . . ?
N6 Er3 N7 65.2(2) . . ?
N6 Er3 N8 130.6(3) . . ?
N7 Er3 N8 66.3(3) . . ?
C1 O1 Er1 128.2(7) . . ?
C8 O2 Er1 118.0(6) . . ?
Er2 O3 H3 118(8) . . ?
C16 O3 Er2 120.9(6) . . ?
C16 O3 H3 105(8) . . ?
Er3 O4 Er2 110.2(2) . . ?
C18 O4 Er2 118.0(5) . . ?
C18 O4 Er3 128.9(5) . . ?
Er1 O5 Er1 108.5(3) 3_666 . ?
C19 O5 Er1 124.7(6) . 3_666 ?
C19 O5 Er1 126.3(5) . . ?
C26 O6 Er1 117.3(6) . . ?
Er3 O7 H7 126.9 . . ?
C34 O7 Er3 123.4(6) . . ?
C34 O7 H7 109.5 . . ?
Er3 O8 Er2 110.7(3) . . ?
C36 O8 Er2 127.4(6) . . ?
C36 O8 Er3 117.8(6) . . ?
C37 O9 Er2 140.1(8) . . ?
C39 O10 Er2 133.2(8) . . ?
C40 O11 Er3 135.7(8) . . ?
C42 O12 Er3 137.6(7) . . ?
Er1 O13 H13A 100.4 . . ?
Er1 O13 H13 104.4 . . ?
C43 O13 Er1 130.5(9) . . ?
C43 O13 H13 104.4 . . ?
C43A O13 Er1 144.5(18) . . ?
C43A O13 H13A 101.2 . . ?
N2 N1 Er1 114.1(5) . . ?
C7 N1 Er1 128.6(7) . . ?
C7 N1 N2 117.0(8) . . ?
N1 N2 Er2 129.1(5) . . ?
C8 N2 Er2 120.3(6) . . ?
C8 N2 N1 108.6(7) . . ?
C9 N3 Er2 120.0(6) . . ?
C13 N3 Er2 121.5(7) . . ?
C13 N3 C9 118.0(9) . . ?
C14 N4 Er2 110.8(6) . . ?
C14 N4 C15 108.6(8) . . ?
C14 N4 C17 112.0(8) . . ?
C15 N4 Er2 108.8(6) . . ?
C17 N4 Er2 106.0(6) . . ?
C17 N4 C15 110.6(8) . . ?
N6 N5 Er1 114.6(5) . . ?
C25 N5 Er1 131.1(6) . . ?
C25 N5 N6 114.1(7) . . ?
N5 N6 Er3 130.1(5) . . ?
C26 N6 Er3 119.6(6) . . ?
C26 N6 N5 107.9(7) . . ?
C27 N7 Er3 119.9(6) . . ?
C27 N7 C31 120.0(9) . . ?
C31 N7 Er3 119.9(7) . . ?
C32 N8 Er3 112.5(6) . . ?
C32 N8 C33 108.0(8) . . ?
C32 N8 C35 111.5(8) . . ?
C33 N8 Er3 109.8(6) . . ?
C33 N8 C35 110.7(8) . . ?
C35 N8 Er3 104.4(6) . . ?
O1 C1 C2 120.6(11) . . ?
O1 C1 C6 121.8(10) . . ?
C2 C1 C6 117.6(11) . . ?
F3 C1A C39 113.6(15) . . ?
F4 C1A F3 108.0(15) . . ?
F4 C1A F5 108.9(16) . . ?
F4 C1A C39 110.2(14) . . ?
F5 C1A F3 105.7(14) . . ?
F5 C1A C39 110.3(14) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.4 . . ?
C39 C1A H1AA 109.6 . . ?
C39 C1A H1AB 109.3 . . ?
C39 C1A H1AC 109.5 . . ?
F1 C1B C42 107.2(11) . . ?
F2 C1B F1 108.3(13) . . ?
F2 C1B C42 108.0(11) . . ?
F6 C1B F1 109.5(13) . . ?
F6 C1B F2 112.6(12) . . ?
F6 C1B C42 111.0(11) . . ?
H1BA C1B H1BB 109.6 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.4 . . ?
C42 C1B H1BA 109.5 . . ?
C42 C1B H1BB 109.5 . . ?
C42 C1B H1BC 109.4 . . ?
F7 C1C F8 106.1(17) . . ?
F7 C1C F9 104.0(16) . . ?
F7 C1C C40 112.3(17) . . ?
F8 C1C F9 101.8(16) . . ?
F8 C1C C40 118.1(16) . . ?
F9 C1C C40 113.2(17) . . ?
H1CA C1C H1CB 109.4 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C40 C1C H1CA 110.2 . . ?
C40 C1C H1CB 108.9 . . ?
C40 C1C H1CC 109.4 . . ?
F10 C1D F11 108(2) . . ?
F10 C1D C37 118(2) . . ?
F11 C1D C37 109(2) . . ?
F12 C1D F10 109(2) . . ?
F12 C1D F11 106(2) . . ?
F12 C1D C37 106(2) . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.4 . . ?
H1DB C1D H1DC 109.5 . . ?
C37 C1D H1DA 110.3 . . ?
C37 C1D H1DB 109.2 . . ?
C37 C1D H1DC 108.9 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(12) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 C2 120.8(12) . . ?
C4 C3 H3A 119.6 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.7(12) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(12) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C7 123.2(10) . . ?
C5 C6 C1 118.8(10) . . ?
C5 C6 C7 117.8(10) . . ?
N1 C7 C6 125.0(9) . . ?
N1 C7 H7A 117.5 . . ?
C6 C7 H7A 117.5 . . ?
O2 C8 N2 126.5(9) . . ?
O2 C8 C9 116.4(8) . . ?
N2 C8 C9 117.1(8) . . ?
N3 C9 C8 115.9(8) . . ?
N3 C9 C10 124.2(9) . . ?
C10 C9 C8 119.9(9) . . ?
C9 C10 H10 121.3 . . ?
C9 C10 C11 117.5(10) . . ?
C11 C10 H10 121.3 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(10) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(10) . . ?
C13 C12 H12 120.5 . . ?
N3 C13 C12 121.2(10) . . ?
N3 C13 C14 116.3(9) . . ?
C12 C13 C14 122.5(10) . . ?
N4 C14 C13 112.0(8) . . ?
N4 C14 H14A 109.2 . . ?
N4 C14 H14B 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
N4 C15 C16 110.8(9) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
O3 C16 C15 109.7(9) . . ?
O3 C16 H16A 109.7 . . ?
O3 C16 H16B 109.7 . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
N4 C17 H17A 109.0 . . ?
N4 C17 H17B 109.0 . . ?
N4 C17 C18 112.7(8) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
O4 C18 C17 109.5(8) . . ?
O4 C18 H18A 109.8 . . ?
O4 C18 H18B 109.8 . . ?
C17 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
O5 C19 C20 120.6(9) . . ?
O5 C19 C24 121.9(8) . . ?
C20 C19 C24 117.4(9) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.7(10) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.3(9) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 121.1 . . ?
C23 C22 C21 117.8(10) . . ?
C23 C22 H22 121.1 . . ?
C22 C23 H23 118.8 . . ?
C22 C23 C24 122.3(9) . . ?
C24 C23 H23 118.8 . . ?
C19 C24 C25 124.9(9) . . ?
C23 C24 C19 119.3(8) . . ?
C23 C24 C25 115.8(9) . . ?
N5 C25 C24 122.4(9) . . ?
N5 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
O6 C26 N6 125.5(9) . . ?
O6 C26 C27 117.0(9) . . ?
N6 C26 C27 117.5(8) . . ?
N7 C27 C26 116.7(8) . . ?
N7 C27 C28 123.1(9) . . ?
C28 C27 C26 120.2(9) . . ?
C27 C28 H28 121.2 . . ?
C27 C28 C29 117.5(10) . . ?
C29 C28 H28 121.2 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.3(11) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.1(10) . . ?
C31 C30 H30 120.0 . . ?
N7 C31 C30 120.0(10) . . ?
N7 C31 C32 117.8(9) . . ?
C30 C31 C32 122.2(9) . . ?
N8 C32 C31 112.8(8) . . ?
N8 C32 H32A 109.0 . . ?
N8 C32 H32B 109.0 . . ?
C31 C32 H32A 109.0 . . ?
C31 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
N8 C33 H33A 109.2 . . ?
N8 C33 H33B 109.2 . . ?
N8 C33 C34 112.0(9) . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
O7 C34 C33 106.8(8) . . ?
O7 C34 H34A 110.4 . . ?
O7 C34 H34B 110.4 . . ?
C33 C34 H34A 110.4 . . ?
C33 C34 H34B 110.4 . . ?
H34A C34 H34B 108.6 . . ?
N8 C35 H35A 109.0 . . ?
N8 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 N8 112.8(9) . . ?
C36 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
O8 C36 C35 109.3(8) . . ?
O8 C36 H36A 109.8 . . ?
O8 C36 H36B 109.8 . . ?
C35 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
H36A C36 H36B 108.3 . . ?
O9 C37 C1D 121.2(14) . . ?
O9 C37 C38 122.1(12) . . ?
C1D C37 C38 116.6(12) . . ?
C37 C38 H38 118.7 . . ?
C39 C38 C37 122.5(11) . . ?
C39 C38 H38 118.7 . . ?
O10 C39 C1A 118.0(13) . . ?
O10 C39 C38 128.3(11) . . ?
C38 C39 C1A 113.6(12) . . ?
O11 C40 C1C 118.8(13) . . ?
O11 C40 C41 126.9(11) . . ?
C41 C40 C1C 114.1(12) . . ?
C40 C41 H41 119.2 . . ?
C40 C41 C42 121.5(11) . . ?
C42 C41 H41 119.2 . . ?
O12 C42 C1B 113.2(9) . . ?
O12 C42 C41 126.0(10) . . ?
C41 C42 C1B 120.9(10) . . ?
O13 C43 H43A 109.5 . . ?
O13 C43 H43B 109.5 . . ?
O13 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O13 C43A H43D 109.5 . . ?
O13 C43A H43E 109.5 . . ?
O13 C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
O14 N9 O15 118.5(14) . . ?
O14 N9 O16 122.8(14) . . ?
O16 N9 O15 118.6(15) . . ?
C44 O17 H17 109.5 . . ?
O17 C44 H44A 109.5 . . ?
O17 C44 H44B 109.5 . . ?
O17 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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 2.293(7) . ?
Er1 O2 2.294(7) . ?
Er1 O5 2.337(6) 3_666 ?
Er1 O5 2.342(7) . ?
Er1 O6 2.303(7) . ?
Er1 O13 2.375(7) . ?
Er1 N1 2.496(8) . ?
Er1 N5 2.491(7) . ?
Er2 O3 2.382(7) . ?
Er2 O4 2.273(6) . ?
Er2 O8 2.269(6) . ?
Er2 O9 2.317(7) . ?
Er2 O10 2.370(7) . ?
Er2 N2 2.489(7) . ?
Er2 N3 2.498(8) . ?
Er2 N4 2.594(8) . ?
Er3 O4 2.270(6) . ?
Er3 O7 2.392(7) . ?
Er3 O8 2.260(6) . ?
Er3 O11 2.365(7) . ?
Er3 O12 2.313(6) . ?
Er3 N6 2.489(7) . ?
Er3 N7 2.503(8) . ?
Er3 N8 2.576(8) . ?
F1 C1B 1.296(14) . ?
F2 C1B 1.282(14) . ?
F3 C1A 1.312(17) . ?
F4 C1A 1.274(17) . ?
F5 C1A 1.293(17) . ?
F6 C1B 1.264(13) . ?
F7 C1C 1.27(2) . ?
F8 C1C 1.29(2) . ?
F9 C1C 1.30(2) . ?
F10 C1D 1.22(2) . ?
F11 C1D 1.22(2) . ?
F12 C1D 1.20(2) . ?
O1 C1 1.342(14) . ?
O2 C8 1.270(11) . ?
O3 H3 1.00(14) . ?
O3 C16 1.441(13) . ?
O4 C18 1.428(11) . ?
O5 C19 1.341(11) . ?
O6 C26 1.288(12) . ?
O7 H7 0.8400 . ?
O7 C34 1.429(12) . ?
O8 C36 1.421(12) . ?
O9 C37 1.257(13) . ?
O10 C39 1.274(14) . ?
O11 C40 1.237(14) . ?
O12 C42 1.245(12) . ?
O13 H13A 0.9895 . ?
O13 H13 0.9899 . ?
O13 C43 1.378(18) . ?
O13 C43A 1.37(2) . ?
N1 N2 1.417(11) . ?
N1 C7 1.280(13) . ?
N2 C8 1.312(12) . ?
N3 C9 1.338(13) . ?
N3 C13 1.335(13) . ?
N4 C14 1.474(14) . ?
N4 C15 1.500(13) . ?
N4 C17 1.494(14) . ?
N5 N6 1.427(10) . ?
N5 C25 1.289(12) . ?
N6 C26 1.310(12) . ?
N7 C27 1.313(12) . ?
N7 C31 1.345(13) . ?
N8 C32 1.450(13) . ?
N8 C33 1.474(13) . ?
N8 C35 1.507(14) . ?
C1 C2 1.402(16) . ?
C1 C6 1.420(16) . ?
C1A H1AA 0.9801 . ?
C1A H1AB 0.9801 . ?
C1A H1AC 0.9799 . ?
C1A C39 1.497(18) . ?
C1B H1BA 0.9792 . ?
C1B H1BB 0.9802 . ?
C1B H1BC 0.9804 . ?
C1B C42 1.527(16) . ?
C1C H1CA 0.9795 . ?
C1C H1CB 0.9811 . ?
C1C H1CC 0.9802 . ?
C1C C40 1.516(18) . ?
C1D H1DA 0.9802 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9798 . ?
C1D C37 1.43(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.412(19) . ?
C3 H3A 0.9500 . ?
C3 C4 1.339(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(15) . ?
C6 C7 1.441(14) . ?
C7 H7A 0.9500 . ?
C8 C9 1.508(13) . ?
C9 C10 1.363(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(15) . ?
C11 H11 0.9500 . ?
C11 C12 1.352(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.408(15) . ?
C13 C14 1.502(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.505(17) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.518(14) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.389(14) . ?
C19 C24 1.420(14) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(15) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(15) . ?
C22 H22 0.9500 . ?
C22 C23 1.369(14) . ?
C23 H23 0.9500 . ?
C23 C24 1.404(14) . ?
C24 C25 1.461(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.490(13) . ?
C27 C28 1.387(14) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(16) . ?
C29 H29 0.9500 . ?
C29 C30 1.366(18) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(16) . ?
C31 C32 1.510(15) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.514(16) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.502(15) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.438(19) . ?
C38 H38 0.9500 . ?
C38 C39 1.330(19) . ?
C40 C41 1.382(18) . ?
C41 H41 0.9500 . ?
C41 C42 1.404(16) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
O14 N9 1.232(17) . ?
O15 N9 1.264(17) . ?
O16 N9 1.258(17) . ?
O17 H17 0.8400 . ?
O17 C44 1.461(15) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O14 1.00(14) 1.69(14) 2.600(13) 150(12) . yes
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 C1 C2 133.2(10) . . . . ?
Er1 O1 C1 C6 -46.8(15) . . . . ?
Er1 O2 C8 N2 25.3(12) . . . . ?
Er1 O2 C8 C9 -153.1(6) . . . . ?
Er1 O5 C19 C20 131.5(8) . . . . ?
Er1 O5 C19 C20 -57.5(11) 3_666 . . . ?
Er1 O5 C19 C24 120.7(8) 3_666 . . . ?
Er1 O5 C19 C24 -50.4(12) . . . . ?
Er1 O6 C26 N6 30.7(12) . . . . ?
Er1 O6 C26 C27 -149.7(6) . . . . ?
Er1 N1 N2 Er2 142.5(4) . . . . ?
Er1 N1 N2 C8 -21.1(8) . . . . ?
Er1 N1 C7 C6 6.1(15) . . . . ?
Er1 N5 N6 Er3 140.3(4) . . . . ?
Er1 N5 N6 C26 -22.0(8) . . . . ?
Er1 N5 C25 C24 5.7(13) . . . . ?
Er2 O3 C16 C15 -34.6(12) . . . . ?
Er2 O4 C18 C17 -46.2(10) . . . . ?
Er2 O8 C36 C35 109.9(8) . . . . ?
Er2 O9 C37 C1D -175.8(13) . . . . ?
Er2 O9 C37 C38 1(2) . . . . ?
Er2 O10 C39 C1A -164.1(9) . . . . ?
Er2 O10 C39 C38 19(2) . . . . ?
Er2 N2 C8 O2 -166.2(7) . . . . ?
Er2 N2 C8 C9 12.2(11) . . . . ?
Er2 N3 C9 C8 -4.2(11) . . . . ?
Er2 N3 C9 C10 174.0(7) . . . . ?
Er2 N3 C13 C12 -173.3(8) . . . . ?
Er2 N3 C13 C14 8.4(13) . . . . ?
Er2 N4 C14 C13 41.6(10) . . . . ?
Er2 N4 C15 C16 -44.1(11) . . . . ?
Er2 N4 C17 C18 -34.6(9) . . . . ?
Er3 O4 C18 C17 112.2(8) . . . . ?
Er3 O7 C34 C33 -33.0(11) . . . . ?
Er3 O8 C36 C35 -45.0(10) . . . . ?
Er3 O11 C40 C1C -177.7(10) . . . . ?
Er3 O11 C40 C41 7(2) . . . . ?
Er3 O12 C42 C1B 176.7(7) . . . . ?
Er3 O12 C42 C41 -5(2) . . . . ?
Er3 N6 C26 O6 -168.3(7) . . . . ?
Er3 N6 C26 C27 12.1(11) . . . . ?
Er3 N7 C27 C26 -2.0(11) . . . . ?
Er3 N7 C27 C28 177.1(8) . . . . ?
Er3 N7 C31 C30 -176.5(8) . . . . ?
Er3 N7 C31 C32 6.1(13) . . . . ?
Er3 N8 C32 C31 37.0(10) . . . . ?
Er3 N8 C33 C34 -45.1(10) . . . . ?
Er3 N8 C35 C36 -37.8(10) . . . . ?
F1 C1B C42 O12 66.2(14) . . . . ?
F1 C1B C42 C41 -112.6(14) . . . . ?
F2 C1B C42 O12 -50.3(15) . . . . ?
F2 C1B C42 C41 130.9(14) . . . . ?
F3 C1A C39 O10 149.8(14) . . . . ?
F3 C1A C39 C38 -32.9(19) . . . . ?
F4 C1A C39 O10 28.5(19) . . . . ?
F4 C1A C39 C38 -154.2(15) . . . . ?
F5 C1A C39 O10 -91.7(17) . . . . ?
F5 C1A C39 C38 85.6(17) . . . . ?
F6 C1B C42 O12 -174.2(12) . . . . ?
F6 C1B C42 C41 6.9(18) . . . . ?
F7 C1C C40 O11 -1(2) . . . . ?
F7 C1C C40 C41 174.6(18) . . . . ?
F8 C1C C40 O11 -125.0(19) . . . . ?
F8 C1C C40 C41 51(2) . . . . ?
F9 C1C C40 O11 116.3(18) . . . . ?
F9 C1C C40 C41 -68(2) . . . . ?
F10 C1D C37 O9 174.3(18) . . . . ?
F10 C1D C37 C38 -3(3) . . . . ?
F11 C1D C37 O9 51(2) . . . . ?
F11 C1D C37 C38 -126.1(18) . . . . ?
F12 C1D C37 O9 -63(2) . . . . ?
F12 C1D C37 C38 119.6(18) . . . . ?
O1 C1 C2 C3 -178.1(13) . . . . ?
O1 C1 C6 C5 -175.6(11) . . . . ?
O1 C1 C6 C7 -1.4(18) . . . . ?
O2 C8 C9 N3 173.4(8) . . . . ?
O2 C8 C9 C10 -4.9(13) . . . . ?
O5 C19 C20 C21 176.9(10) . . . . ?
O5 C19 C24 C23 -174.5(9) . . . . ?
O5 C19 C24 C25 4.6(15) . . . . ?
O6 C26 C27 N7 173.7(8) . . . . ?
O6 C26 C27 C28 -5.4(14) . . . . ?
O9 C37 C38 C39 -8(2) . . . . ?
O11 C40 C41 C42 -5(2) . . . . ?
N1 N2 C8 O2 -0.9(12) . . . . ?
N1 N2 C8 C9 177.5(7) . . . . ?
N2 N1 C7 C6 179.7(9) . . . . ?
N2 C8 C9 N3 -5.2(12) . . . . ?
N2 C8 C9 C10 176.5(9) . . . . ?
N3 C9 C10 C11 -2.8(15) . . . . ?
N3 C13 C14 N4 -34.4(13) . . . . ?
N4 C15 C16 O3 52.0(13) . . . . ?
N4 C17 C18 O4 53.8(11) . . . . ?
N5 N6 C26 O6 -3.8(12) . . . . ?
N5 N6 C26 C27 176.6(7) . . . . ?
N6 N5 C25 C24 -179.2(8) . . . . ?
N6 C26 C27 N7 -6.7(13) . . . . ?
N6 C26 C27 C28 174.2(9) . . . . ?
N7 C27 C28 C29 -1.4(17) . . . . ?
N7 C31 C32 N8 -29.6(14) . . . . ?
N8 C33 C34 O7 50.6(11) . . . . ?
N8 C35 C36 O8 55.9(12) . . . . ?
C1 C2 C3 C4 -8(2) . . . . ?
C1 C6 C7 N1 20.3(18) . . . . ?
C1C C40 C41 C42 179.9(14) . . . . ?
C1D C37 C38 C39 169.2(16) . . . . ?
C2 C1 C6 C5 4.4(18) . . . . ?
C2 C1 C6 C7 178.5(12) . . . . ?
C2 C3 C4 C5 6(2) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C4 C5 C6 C1 -6(2) . . . . ?
C4 C5 C6 C7 179.9(13) . . . . ?
C5 C6 C7 N1 -165.5(11) . . . . ?
C6 C1 C2 C3 2(2) . . . . ?
C7 N1 N2 Er2 -32.0(11) . . . . ?
C7 N1 N2 C8 164.4(9) . . . . ?
C8 C9 C10 C11 175.3(9) . . . . ?
C9 N3 C13 C12 -1.2(15) . . . . ?
C9 N3 C13 C14 -179.4(9) . . . . ?
C9 C10 C11 C12 3.5(16) . . . . ?
C10 C11 C12 C13 -3.1(17) . . . . ?
C11 C12 C13 N3 1.9(17) . . . . ?
C11 C12 C13 C14 -179.9(11) . . . . ?
C12 C13 C14 N4 147.3(10) . . . . ?
C13 N3 C9 C8 -176.5(9) . . . . ?
C13 N3 C9 C10 1.7(15) . . . . ?
C14 N4 C15 C16 -164.7(9) . . . . ?
C14 N4 C17 C18 86.3(10) . . . . ?
C15 N4 C14 C13 161.0(9) . . . . ?
C15 N4 C17 C18 -152.4(9) . . . . ?
C17 N4 C14 C13 -76.5(11) . . . . ?
C17 N4 C15 C16 72.0(11) . . . . ?
C19 C20 C21 C22 -1.4(17) . . . . ?
C19 C24 C25 N5 17.4(15) . . . . ?
C20 C19 C24 C23 3.8(14) . . . . ?
C20 C19 C24 C25 -177.2(9) . . . . ?
C20 C21 C22 C23 1.5(17) . . . . ?
C21 C22 C23 C24 1.1(16) . . . . ?
C22 C23 C24 C19 -3.8(15) . . . . ?
C22 C23 C24 C25 177.1(9) . . . . ?
C23 C24 C25 N5 -163.5(9) . . . . ?
C24 C19 C20 C21 -1.3(15) . . . . ?
C25 N5 N6 Er3 -35.7(10) . . . . ?
C25 N5 N6 C26 162.0(8) . . . . ?
C26 C27 C28 C29 177.6(10) . . . . ?
C27 N7 C31 C30 -1.8(16) . . . . ?
C27 N7 C31 C32 -179.2(9) . . . . ?
C27 C28 C29 C30 -0.1(19) . . . . ?
C28 C29 C30 C31 1(2) . . . . ?
C29 C30 C31 N7 0.3(18) . . . . ?
C29 C30 C31 C32 177.6(12) . . . . ?
C30 C31 C32 N8 153.1(11) . . . . ?
C31 N7 C27 C26 -176.7(9) . . . . ?
C31 N7 C27 C28 2.4(15) . . . . ?
C32 N8 C33 C34 -168.2(8) . . . . ?
C32 N8 C35 C36 83.9(10) . . . . ?
C33 N8 C32 C31 158.3(9) . . . . ?
C33 N8 C35 C36 -155.8(9) . . . . ?
C35 N8 C32 C31 -79.9(11) . . . . ?
C35 N8 C33 C34 69.5(10) . . . . ?
C37 C38 C39 O10 -2(2) . . . . ?
C37 C38 C39 C1A -179.2(13) . . . . ?
C40 C41 C42 O12 3(2) . . . . ?
C40 C41 C42 C1B -178.0(13) . . . . ?
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 0.197 0.730 0.031 90.4 18.5 '1 CH3OH'
2 0.197 0.770 0.531 90.4 18.4 '1 CH3OH'
3 0.803 0.270 0.969 90.4 14.8 '1 CH3OH'
4 0.803 0.230 0.469 90.4 14.9 '1 CH3OH'
