# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 2312506'
loop_
_audit_author_name
_audit_author_address
'Antonios Hatzidimitriou'
;Aristotle University of Thessaloniki
Greece
;
_audit_update_record             
;
2023-12-06 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;

_refine_special_details          
; 
 ? 
;

#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   7.6570(3)
_cell_length_b                   21.2979(8)
_cell_length_c                   9.7601(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1591.66(11)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
x,-y+1/2,z
-x,y+1/2,-z
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Nd -0.1943 3.0179 22.6845 2.6625 19.6847 0.2106 12.7740 15.8850 2.8514 137.9030
1.9849 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C15 H2.50 Cl0.50 N2 Nd1 O5 
# Dc =      1.89 Fooo =    860.00 Mu =     33.71 M =    452.66
# Found Formula = C15 H13 Cl1 N1 Nd1 O5 
# Dc =      1.95 FOOO =    908.00 Mu =     34.53 M =    466.96

_chemical_formula_sum            'C15 H13 Cl1 N1 Nd1 O5'
_chemical_formula_moiety         'C15 H13 Cl1 N1 Nd1 O5'
_chemical_compound_source        .
_chemical_formula_weight         466.96


_cell_measurement_reflns_used    152
_cell_measurement_theta_min      10.00
_cell_measurement_theta_max      20.00
_cell_measurement_temperature    295

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_min          0.030
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_max          0.110

_exptl_crystal_density_diffrn    1.949
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             908
_exptl_absorpt_coefficient_mu    3.453

# Sheldrick geometric approximatio 0.87 0.90 
# No experimental values of Tmin/max available 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.90
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      295
_diffrn_reflns_number            18962
_diffrn_reflns_av_unetI/netI     0.072
_reflns_number_total             2636
_diffrn_reflns_av_R_equivalents  0.037
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 2636 
# Theoretical number of reflections is about 5195 


_diffrn_reflns_theta_min         3.382
_diffrn_reflns_theta_max         31.272
_diffrn_measured_fraction_theta_max 0.993

_diffrn_reflns_theta_full        30.647
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_reflns_limit_h_min              0
_reflns_limit_h_max              11
_reflns_limit_k_min              0
_reflns_limit_k_max              30
_reflns_limit_l_min              0
_reflns_limit_l_max              14

_oxford_diffrn_Wilson_B_factor   1.69
_oxford_diffrn_Wilson_scale      76.89

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.57
_refine_diff_density_max         1.73


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
# These are labelled "all" for compatibility with PLATON 
_oxford_refine_reflns_threshold_expression I>2.0\s(I)
_refine_ls_number_restraints     11
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1964
_oxford_refine_ls_R_factor_ref   0.0348
_refine_ls_R_factor_all          0.0348
_refine_ls_wR_factor_ref         0.0697
_refine_ls_wR_factor_all         0.0697
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_shift/su_max          0.0004361
_refine_ls_shift/su_mean         0.0000152


# Computed with I/sigma = -10 
_oxford_reflns_number_all        2636
_oxford_refine_ls_R_factor_all   0.0596
_oxford_refine_ls_wR_factor_all  0.0902

# Computed with no filters except I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1964
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_gt          0.0697


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed

# WARNING. The IUCr will not accept pure Unit Weights for F-squared refinements 
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./4Fsq 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Nd1 Nd 0.48361(3) 0.2500 0.69125(4) 0.0240 1.0000 Uani . . . . . .
O1 O 0.5298(4) 0.13894(16) 0.6268(4) 0.0401 1.0000 Uani . . . . . .
O2 O 0.7757(4) 0.18600(14) 0.6753(4) 0.0295 1.0000 Uani . . . . . .
O3 O 0.5706(7) 0.2500 0.4543(6) 0.0484 1.0000 Uani . . . . . .
N1 N 0.7041(11) 0.3244(5) 0.3091(11) 0.0487 0.5000 Uani D . . . 1 .
C1 C 0.6934(6) 0.1380(2) 0.6334(6) 0.0313 1.0000 Uani . . . . . .
C2 C 0.7885(5) 0.0807(2) 0.5865(6) 0.0339 1.0000 Uani . . . . . .
C3 C 0.9626(5) 0.0807(2) 0.5668(5) 0.0313 1.0000 Uani . . . . . .
C4 C 1.0475(5) 0.0269(2) 0.5155(6) 0.0332 1.0000 Uani . . . . . .
C5 C 1.2277(7) 0.0276(3) 0.4855(9) 0.0652 1.0000 Uani . . . . . .
C6 C 0.6940(7) 0.0248(3) 0.5667(9) 0.0648 1.0000 Uani . . . . . .
C7 C 0.7023(14) 0.2766(5) 0.3959(12) 0.0423 0.5000 Uani . . . . 1 .
C8 C 0.8684(17) 0.3428(8) 0.2424(15) 0.0721 0.5000 Uani D . . . 1 .
C9 C 0.5421(16) 0.3561(7) 0.2680(15) 0.0694 0.5000 Uani D . . . 1 .
Cl2 Cl 0.65657(19) 0.2500 0.95130(19) 0.0346 1.0000 Uani . . . . . .
H31 H 1.0267 0.1161 0.5866 0.0380 1.0000 Uiso R . . . . .
H51 H 1.2925 0.0633 0.5016 0.0779 1.0000 Uiso R . . . . .
H61 H 0.5751 0.0234 0.5892 0.0779 1.0000 Uiso R . . . . .
H71 H 0.8107 0.2591 0.4156 0.0511 0.5000 Uiso R . . . 1 .
H81 H 0.9494 0.3081 0.2473 0.1072 0.5000 Uiso R . . . 1 .
H82 H 0.9159 0.3790 0.2881 0.1071 0.5000 Uiso R . . . 1 .
H83 H 0.8449 0.3529 0.1484 0.1071 0.5000 Uiso R . . . 1 .
H91 H 0.5606 0.4009 0.2706 0.1040 0.5000 Uiso R . . . 1 .
H92 H 0.5121 0.3436 0.1765 0.1041 0.5000 Uiso R . . . 1 .
H93 H 0.4499 0.3449 0.3300 0.1040 0.5000 Uiso R . . . 1 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.12060(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Nd1 . O2 5_555 2.623(3) yes
Nd1 . Cl2 8_456 2.8647(16) yes
Nd1 . O1 5_555 2.473(3) yes
Nd1 . O2 4_456 2.468(3) yes
Nd1 . O2 8_456 2.468(3) yes
Nd1 . O1 . 2.473(3) yes
Nd1 . O2 . 2.623(3) yes
Nd1 . O3 . 2.407(6) yes
Nd1 . Cl2 . 2.8628(19) yes
O1 . C1 . 1.254(5) yes
O2 . C1 . 1.268(5) yes
O3 . C7 5_555 1.290(11) yes
O3 . C7 . 1.290(11) yes
N1 . C7 . 1.323(14) yes
N1 . C8 . 1.470(5) yes
N1 . C9 . 1.468(5) yes
C1 . C2 . 1.494(6) yes
C2 . C3 . 1.347(6) yes
C2 . C6 . 1.406(7) yes
C3 . C4 . 1.410(6) yes
C3 . H31 . 0.920 no
C4 . C4 2_756 1.390(8) yes
C4 . C5 . 1.410(6) yes
C5 . C6 2_756 1.366(7) yes
C5 . H51 . 0.922 no
C6 . H61 . 0.937 no
C7 . H71 . 0.930 no
C8 . H81 . 0.966 no
C8 . H82 . 0.962 no
C8 . H83 . 0.959 no
C9 . H91 . 0.964 no
C9 . H92 . 0.961 no
C9 . H93 . 0.960 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 5_555 Nd1 . Cl2 8_456 135.74(8) yes
O2 5_555 Nd1 . O1 5_555 50.65(10) yes
Cl2 8_456 Nd1 . O1 5_555 90.09(8) yes
O2 5_555 Nd1 . O2 4_456 107.12(10) yes
Cl2 8_456 Nd1 . O2 4_456 72.08(8) yes
O1 5_555 Nd1 . O2 4_456 72.45(11) yes
O2 5_555 Nd1 . O2 8_456 150.26(6) yes
Cl2 8_456 Nd1 . O2 8_456 72.08(8) yes
O1 5_555 Nd1 . O2 8_456 139.02(10) yes
O2 4_456 Nd1 . O2 8_456 67.05(14) yes
O2 5_555 Nd1 . O1 . 111.08(10) yes
Cl2 8_456 Nd1 . O1 . 90.09(8) yes
O1 5_555 Nd1 . O1 . 146.04(18) yes
O2 4_456 Nd1 . O1 . 139.02(10) yes
O2 8_456 Nd1 . O1 . 72.45(11) yes
O2 5_555 Nd1 . O2 . 62.60(13) yes
Cl2 8_456 Nd1 . O2 . 135.74(8) yes
O1 5_555 Nd1 . O2 . 111.08(10) yes
O2 4_456 Nd1 . O2 . 150.26(6) yes
O2 8_456 Nd1 . O2 . 107.12(10) yes
O2 5_555 Nd1 . O3 . 72.96(13) yes
Cl2 8_456 Nd1 . O3 . 77.01(13) yes
O1 5_555 Nd1 . O3 . 73.49(10) yes
O2 4_456 Nd1 . O3 . 133.30(12) yes
O2 8_456 Nd1 . O3 . 133.30(12) yes
O2 5_555 Nd1 . Cl2 . 70.02(8) yes
Cl2 8_456 Nd1 . Cl2 . 146.61(5) yes
O1 5_555 Nd1 . Cl2 . 99.17(9) yes
O2 4_456 Nd1 . Cl2 . 80.24(9) yes
O2 8_456 Nd1 . Cl2 . 80.24(9) yes
O1 . Nd1 . O2 . 50.65(10) yes
O1 . Nd1 . O3 . 73.49(10) yes
O2 . Nd1 . O3 . 72.96(13) yes
O1 . Nd1 . Cl2 . 99.17(9) yes
O2 . Nd1 . Cl2 . 70.02(8) yes
O3 . Nd1 . Cl2 . 136.38(13) yes
Nd1 . O1 . C1 . 98.3(3) yes
Nd1 . O2 . Nd1 4_556 103.40(11) yes
Nd1 . O2 . C1 . 90.8(2) yes
Nd1 4_556 O2 . C1 . 159.3(3) yes
C7 5_555 O3 . Nd1 . 129.9(6) yes
C7 5_555 O3 . C7 . 52.2(10) yes
Nd1 . O3 . C7 . 129.9(6) yes
C7 . N1 . C8 . 119.8(11) yes
C7 . N1 . C9 . 121.3(9) yes
C8 . N1 . C9 . 118.6(12) yes
O2 . C1 . O1 . 120.0(4) yes
O2 . C1 . C2 . 121.1(4) yes
O1 . C1 . C2 . 118.9(4) yes
C1 . C2 . C3 . 121.7(4) yes
C1 . C2 . C6 . 118.9(4) yes
C3 . C2 . C6 . 119.4(4) yes
C2 . C3 . C4 . 120.4(4) yes
C2 . C3 . H31 . 119.9 no
C4 . C3 . H31 . 119.7 no
C3 . C4 . C4 2_756 120.4(5) yes
C3 . C4 . C5 . 121.0(4) yes
C4 2_756 C4 . C5 . 118.4(5) yes
C4 . C5 . C6 2_756 119.9(5) yes
C4 . C5 . H51 . 120.0 no
C6 2_756 C5 . H51 . 120.1 no
C2 . C6 . C5 2_756 121.1(5) yes
C2 . C6 . H61 . 119.7 no
C5 2_756 C6 . H61 . 119.2 no
N1 . C7 . O3 . 128.9(10) yes
N1 . C7 . H71 . 115.6 no
O3 . C7 . H71 . 115.4 no
N1 . C8 . H81 . 108.8 no
N1 . C8 . H82 . 109.4 no
H81 . C8 . H82 . 110.3 no
N1 . C8 . H83 . 108.8 no
H81 . C8 . H83 . 109.8 no
H82 . C8 . H83 . 109.6 no
N1 . C9 . H91 . 108.9 no
N1 . C9 . H92 . 109.2 no
H91 . C9 . H92 . 109.5 no
N1 . C9 . H93 . 109.5 no
H91 . C9 . H93 . 109.7 no
H92 . C9 . H93 . 109.9 no
Nd1 4_556 Cl2 . Nd1 . 88.50(5) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C8 . H81 . O3 4_555 125 0.97 2.50 3.161(11) yes
C8 . H81 . C7 8_555 133 0.97 2.48 3.217(11) yes
C8 8_455 H93 . O3 . 124 0.94 2.53 3.161(11) yes
C8 8_455 H93 . N1 . 124 0.94 2.01 2.649(11) yes
C8 8_455 H93 . C7 . 133 0.94 2.50 3.217(11) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 1 -1 x .
0 2 0 x .
0 -1 1 x .
0 -2 0 x .
# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2312511'
loop_
_audit_author_name
_audit_author_address
'Antonios Hatzidimitriou'
;Aristotle University of Thessaloniki
Greece
;
_audit_update_record             
;
2023-12-06 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   12.205(2)
_cell_length_b                   12.2078(18)
_cell_length_c                   13.309(2)
_cell_angle_alpha                105.069(5)
_cell_angle_beta                 100.428(5)
_cell_angle_gamma                98.173(5)
_cell_volume                     1845.3(5)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Er -0.2586 4.9576 27.6563 2.0736 16.4285 0.2235 14.9779 11.3604 2.9823 105.7030
5.9205 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C40 H40 Er4 N8 O8 
# Dc =      2.57 Fooo =   1344.00 Mu =     90.72 M =   1429.85
# Found Formula = C28.50 H36.50 Er1 N6.50 O9.50 
# Dc =      1.42 FOOO =    794.00 Mu =     23.29 M =    789.40

_chemical_formula_sum            'C28.50 H36.50 Er1 N6.50 O9.50'
_chemical_formula_moiety         'C28.50 H36.50 Er1 N6.50 O9.50'
_chemical_compound_source        ?
_chemical_formula_weight         789.40


_cell_measurement_reflns_used    247
_cell_measurement_theta_min      10
_cell_measurement_theta_max      20
_cell_measurement_temperature    135

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.110

_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             794
_exptl_absorpt_coefficient_mu    2.329

# Sheldrick geometric approximatio 0.83 0.89 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.89
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      135
_diffrn_reflns_number            27848
_reflns_number_total             7081
_diffrn_reflns_av_R_equivalents  0.078
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 7081 
# Theoretical number of reflections is about 14208 


_diffrn_reflns_theta_min         1.627
_diffrn_reflns_theta_max         25.877
_diffrn_measured_fraction_theta_max 0.990

_diffrn_reflns_theta_full        25.359
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              -14
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              16

_oxford_diffrn_Wilson_B_factor   1.67
_oxford_diffrn_Wilson_scale      178.24

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.13
_refine_diff_density_max         1.10


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         4759
_refine_ls_number_restraints     65
_refine_ls_number_parameters     415
_oxford_refine_ls_R_factor_ref   0.0389
_refine_ls_wR_factor_ref         0.0873
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_shift/su_max          0.0009060
_refine_ls_shift/su_mean         0.0000261


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        7060
_refine_ls_R_factor_all          0.0751
_refine_ls_wR_factor_all         0.1136

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4759
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_gt          0.0873

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 6.59 5.22 3.41 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Er1 Er 0.83262(3) 0.50169(3) 0.95947(3) 0.0195 1.0000 Uani . . . . . .
O1 O 0.7556(4) 0.6207(4) 0.8530(4) 0.0293 1.0000 Uani . . . . . .
O2 O 0.6849(4) 0.4341(4) 0.8008(4) 0.0290 1.0000 Uani . . . . . .
O3 O 0.9961(4) 0.6329(4) 1.0243(3) 0.0226 1.0000 Uani . . . . . .
O4 O 1.1794(4) 0.6974(4) 1.0882(4) 0.0246 1.0000 Uani . . . . . .
O5 O 0.8880(4) 0.4798(4) 1.1270(3) 0.0242 1.0000 Uani . . . . . .
O6 O 1.0775(4) 0.5200(4) 1.1820(3) 0.0242 1.0000 Uani . . . . . .
O7 O 0.6636(4) 0.4239(4) 1.0050(3) 0.0323 1.0000 Uani D . . . . .
O8 O 0.7792(4) 0.6581(4) 1.0755(4) 0.0338 1.0000 Uani D . . . . .
O9 O 0.4179(16) 0.8457(16) 0.3749(11) 0.104(6) 0.5000 Uiso D . . . 5 .
O10 O 0.808(2) 0.1584(9) 0.2344(17) 0.120(7) 0.5000 Uiso D . . . 7 .
O11 O 0.4451(15) 0.0650(10) 0.2433(14) 0.092(5) 0.5000 Uiso D . . . 6 .
N1 N 0.4285(6) 0.2384(6) 0.4508(6) 0.0482 1.0000 Uani . . . . . .
N2 N 1.2514(5) 1.1132(5) 1.0880(5) 0.0381 1.0000 Uani . . . . . .
N3 N 0.7400(6) 0.4403(7) 1.4425(5) 0.0523 1.0000 Uani . . . . . .
N4 N 0.5290(7) 0.2775(8) 1.0001(8) 0.0551 0.7500 Uani . . . . 1 .
N5 N 0.7104(10) 0.7577(12) 1.2125(10) 0.060(4) 0.5000 Uiso D . . . 3 .
N6 N 0.5682(19) 0.2832(18) 1.0653(9) 0.046(5) 0.2500 Uiso D U . . 2 .
N7 N 0.7569(11) 0.7273(14) 1.2490(12) 0.068(5) 0.5000 Uiso D . . . 4 .
N8 N 0.2295(14) 0.8664(15) 0.3734(11) 0.081(6) 0.5000 Uiso D . . . 5 .
N9 N 0.9871(16) 0.1934(9) 0.3022(14) 0.083(6) 0.5000 Uiso D . . . 7 .
N10 N 0.6449(15) 0.1361(10) 0.2401(16) 0.114(8) 0.5000 Uiso D . . . 6 .
C1 C 0.6921(6) 0.5319(6) 0.7853(5) 0.0258 1.0000 Uani . . . . . .
C2 C 0.6248(6) 0.5400(7) 0.6829(6) 0.0308 1.0000 Uani . . . . . .
C3 C 0.5608(6) 0.4416(6) 0.6085(5) 0.0265 1.0000 Uani . . . . . .
C4 C 0.5006(6) 0.4463(6) 0.5103(6) 0.0260 1.0000 Uani . . . . . .
C5 C 0.4336(7) 0.3456(7) 0.4318(6) 0.0347 1.0000 Uani . . . . . .
C6 C 0.3719(7) 0.3527(7) 0.3373(6) 0.0340 1.0000 Uani . . . . . .
C7 C 1.0830(6) 0.7158(6) 1.0542(5) 0.0237 1.0000 Uani . . . . . .
C8 C 1.0692(6) 0.8315(6) 1.0449(5) 0.0245 1.0000 Uani . . . . . .
C9 C 1.1643(6) 0.9194(6) 1.0753(6) 0.0288 1.0000 Uani . . . . . .
C10 C 1.1557(6) 1.0267(6) 1.0625(6) 0.0297 1.0000 Uani . . . . . .
C11 C 1.0489(6) 1.0460(6) 1.0147(6) 0.0252 1.0000 Uani . . . . . .
C12 C 1.0355(6) 1.1529(6) 0.9980(6) 0.0289 1.0000 Uani . . . . . .
C13 C 0.9783(6) 0.4983(6) 1.1970(5) 0.0226 1.0000 Uani . . . . . .
C14 C 0.9700(6) 0.4964(6) 1.3067(5) 0.0289 1.0000 Uani . . . . . .
C15 C 0.8616(6) 0.4720(7) 1.3271(5) 0.0324 1.0000 Uani . . . . . .
C16 C 0.8474(6) 0.4682(7) 1.4261(5) 0.0313 1.0000 Uani . . . . . .
C17 C 0.9464(6) 0.4868(7) 1.5103(5) 0.0308 1.0000 Uani . . . . . .
C18 C 0.9365(6) 0.4841(7) 1.6135(5) 0.0314 1.0000 Uani . . . . . .
C19 C 0.6077(8) 0.3281(9) 0.9619(8) 0.0421 0.7500 Uani . . . . 1 .
C20 C 0.4992(12) 0.3329(13) 1.0980(10) 0.0670 0.7500 Uani . . . . 1 .
C21 C 0.4642(10) 0.1595(10) 0.9447(10) 0.0783 0.7500 Uani . . . . 1 .
C22 C 0.7187(9) 0.6627(16) 1.1421(8) 0.055(3) 0.5000 Uiso D U . . 3 .
C23 C 0.7716(13) 0.8731(16) 1.2188(17) 0.085(7) 0.5000 Uiso D . . . 3 .
C24 C 0.6344(11) 0.739(2) 1.2832(13) 0.079(7) 0.5000 Uiso D . . . 3 .
C25 C 0.653(2) 0.3319(10) 1.0315(9) 0.043(8) 0.2500 Uiso D . . . 2 .
C26 C 0.555(3) 0.1755(18) 1.0956(11) 0.048(5) 0.2500 Uiso D U . . 2 .
C27 C 0.481(3) 0.355(3) 1.0701(16) 0.046(5) 0.2500 Uiso D U . . 2 .
C28 C 0.7429(11) 0.6531(17) 1.1550(9) 0.056(3) 0.5000 Uiso D U . . 4 .
C29 C 0.8280(12) 0.8409(17) 1.266(2) 0.111(10) 0.5000 Uiso D . . . 4 .
C30 C 0.7203(16) 0.734(3) 1.3485(16) 0.104(9) 0.5000 Uiso D . . . 4 .
C31 C 0.3132(16) 0.816(2) 0.3508(15) 0.098(9) 0.5000 Uiso D . . . 5 .
C32 C 0.269(3) 0.9846(16) 0.4464(11) 0.109(10) 0.5000 Uiso D . . . 5 .
C33 C 0.1088(15) 0.8131(19) 0.3309(13) 0.080(7) 0.5000 Uiso D . . . 5 .
C34 C 0.9052(17) 0.183(2) 0.2195(18) 0.088(8) 0.5000 Uiso D . . . 7 .
C35 C 0.966(3) 0.1681(10) 0.3998(17) 0.111(10) 0.5000 Uiso D . . . 7 .
C36 C 1.1039(17) 0.2278(9) 0.297(2) 0.093(8) 0.5000 Uiso D . . . 7 .
C37 C 0.5222(16) 0.0858(8) 0.1979(16) 0.117(11) 0.5000 Uiso D . . . 6 .
C38 C 0.711(3) 0.1484(16) 0.174(3) 0.135(13) 0.5000 Uiso D . . . 6 .
C39 C 0.689(2) 0.1751(11) 0.3558(18) 0.106(10) 0.5000 Uiso D . . . 6 .
H11 H 0.4600 0.2259 0.5060 0.0578 1.0000 Uiso R . . . . .
H12 H 0.4011 0.1766 0.3987 0.0581 1.0000 Uiso R . . . . .
H21 H 1.3145 1.1049 1.1233 0.0460 1.0000 Uiso R . . . . .
H22 H 1.2443 1.1828 1.0901 0.0461 1.0000 Uiso R . . . . .
H31 H 0.5572 0.3755 0.6327 0.0315 1.0000 Uiso R . . . . .
H32 H 0.7309 0.4461 1.5062 0.0629 1.0000 Uiso R . . . . .
H33 H 0.6816 0.4322 1.3922 0.0629 1.0000 Uiso R . . . . .
H61 H 0.3270 0.2846 0.2855 0.0407 1.0000 Uiso R . . . . .
H91 H 1.2361 0.9057 1.1050 0.0344 1.0000 Uiso R . . . . .
H121 H 1.0996 1.2143 1.0166 0.0345 1.0000 Uiso R . . . . .
H151 H 0.7964 0.4578 1.2708 0.0390 1.0000 Uiso R . . . . .
H181 H 0.8631 0.4682 1.6274 0.0377 1.0000 Uiso R . . . . .
H191 H 0.6207 0.2861 0.8957 0.0523 0.7500 Uiso R . . . 1 .
H201 H 0.5453 0.4083 1.1279 0.0815 0.7500 Uiso R . . . 1 .
H202 H 0.5127 0.2888 1.1465 0.0815 0.7500 Uiso R . . . 1 .
H203 H 0.4214 0.3386 1.0849 0.0815 0.7500 Uiso R . . . 1 .
H211 H 0.4880 0.1297 0.8806 0.0963 0.7500 Uiso R . . . 1 .
H212 H 0.3855 0.1613 0.9280 0.0963 0.7500 Uiso R . . . 1 .
H213 H 0.4768 0.1114 0.9897 0.0963 0.7500 Uiso R . . . 1 .
H221 H 0.6761 0.5916 1.1428 0.0491 0.5000 Uiso R . . . 3 .
H231 H 0.7183 0.9206 1.2069 0.0955 0.5000 Uiso R . . . 3 .
H232 H 0.8201 0.9066 1.2879 0.0955 0.5000 Uiso R . . . 3 .
H233 H 0.8158 0.8670 1.1664 0.0955 0.5000 Uiso R . . . 3 .
H241 H 0.6032 0.6590 1.2657 0.0967 0.5000 Uiso R . . . 3 .
H242 H 0.5746 0.7805 1.2743 0.0967 0.5000 Uiso R . . . 3 .
H243 H 0.6764 0.7665 1.3553 0.0967 0.5000 Uiso R . . . 3 .
H251 H 0.7143 0.2926 1.0279 0.0522 0.2500 Uiso R . . . 2 .
H261 H 0.4894 0.1227 1.0501 0.0970 0.2500 Uiso R . . . 2 .
H262 H 0.5480 0.1917 1.1676 0.0970 0.2500 Uiso R . . . 2 .
H263 H 0.6204 0.1424 1.0886 0.0970 0.2500 Uiso R . . . 2 .
H271 H 0.5040 0.4206 1.0477 0.0541 0.2500 Uiso R . . . 2 .
H272 H 0.4719 0.3796 1.1415 0.0541 0.2500 Uiso R . . . 2 .
H273 H 0.4108 0.3109 1.0245 0.0541 0.2500 Uiso R . . . 2 .
H281 H 0.6947 0.5810 1.1453 0.0960 0.5000 Uiso R . . . 4 .
H291 H 0.8551 0.8429 1.2034 0.1442 0.5000 Uiso R . . . 4 .
H292 H 0.7857 0.9002 1.2819 0.1442 0.5000 Uiso R . . . 4 .
H293 H 0.8907 0.8529 1.3239 0.1442 0.5000 Uiso R . . . 4 .
H301 H 0.6718 0.6639 1.3435 0.1253 0.5000 Uiso R . . . 4 .
H302 H 0.7856 0.7487 1.4047 0.1253 0.5000 Uiso R . . . 4 .
H303 H 0.6807 0.7960 1.3627 0.1253 0.5000 Uiso R . . . 4 .
H311 H 0.2876 0.7395 0.3049 0.1187 0.5000 Uiso R . . . 5 .
H321 H 0.3493 1.0019 0.4642 0.1282 0.5000 Uiso R . . . 5 .
H322 H 0.2411 0.9901 0.5096 0.1282 0.5000 Uiso R . . . 5 .
H323 H 0.2411 1.0380 0.4124 0.1282 0.5000 Uiso R . . . 5 .
H331 H 0.1017 0.7368 0.2856 0.0960 0.5000 Uiso R . . . 5 .
H332 H 0.0733 0.8579 0.2911 0.0960 0.5000 Uiso R . . . 5 .
H333 H 0.0733 0.8099 0.3882 0.0960 0.5000 Uiso R . . . 5 .
H341 H 0.9178 0.1982 0.1555 0.1055 0.5000 Uiso R . . . 7 .
H351 H 0.9970 0.2355 0.4587 0.1359 0.5000 Uiso R . . . 7 .
H352 H 1.0016 0.1064 0.4112 0.1359 0.5000 Uiso R . . . 7 .
H353 H 0.8868 0.1472 0.3931 0.1359 0.5000 Uiso R . . . 7 .
H361 H 1.1433 0.1678 0.3058 0.1136 0.5000 Uiso R . . . 7 .
H362 H 1.1066 0.2405 0.2304 0.1136 0.5000 Uiso R . . . 7 .
H363 H 1.1388 0.2969 0.3533 0.1136 0.5000 Uiso R . . . 7 .
H371 H 0.5002 0.0648 0.1222 0.1571 0.5000 Uiso R . . . 6 .
H381 H 0.7421 0.2283 0.1880 0.1564 0.5000 Uiso R . . . 6 .
H382 H 0.7712 0.1085 0.1871 0.1564 0.5000 Uiso R . . . 6 .
H383 H 0.6716 0.1175 0.1009 0.1564 0.5000 Uiso R . . . 6 .
H391 H 0.7475 0.1363 0.3770 0.1164 0.5000 Uiso R . . . 6 .
H392 H 0.6278 0.1591 0.3880 0.1164 0.5000 Uiso R . . . 6 .
H393 H 0.7184 0.2561 0.3779 0.1164 0.5000 Uiso R . . . 6 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.14387(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Er1 . O3 2_767 2.849(4) yes
Er1 . O4 2_767 2.322(4) yes
Er1 . O6 2_767 2.321(4) yes
Er1 . O1 . 2.446(4) yes
Er1 . O2 . 2.384(4) yes
Er1 . O3 . 2.245(4) yes
Er1 . O5 . 2.306(4) yes
Er1 . O7 . 2.392(5) yes
Er1 . O8 . 2.375(5) yes
O1 . C1 . 1.261(8) yes
O2 . C1 . 1.256(8) yes
O3 . C7 . 1.281(8) yes
O4 . C7 . 1.255(8) yes
O5 . C13 . 1.257(8) yes
O6 . C13 . 1.265(8) yes
O7 . C19 . 1.203(11) yes
O8 . C22 . 1.247(7) yes
O9 . C31 . 1.236(9) yes
O10 . C34 . 1.246(9) yes
O11 . C37 . 1.238(9) yes
N1 . C5 . 1.391(10) yes
N1 . H11 . 0.827 no
N1 . H12 . 0.857 no
N2 . C10 . 1.383(9) yes
N2 . H21 . 0.860 no
N2 . H22 . 0.860 no
N3 . C16 . 1.378(10) yes
N3 . H32 . 0.860 no
N3 . H33 . 0.860 no
N4 . C19 . 1.317(14) yes
N4 . C20 . 1.438(16) yes
N4 . C21 . 1.469(15) yes
N5 . C22 . 1.317(7) yes
N5 . C23 . 1.472(9) yes
N5 . C24 . 1.472(9) yes
N6 . C25 . 1.322(10) yes
N6 . C26 . 1.469(10) yes
N6 . C27 . 1.470(10) yes
N7 . C28 . 1.305(9) yes
N7 . C29 . 1.467(10) yes
N7 . C30 . 1.459(9) yes
N8 . C31 . 1.302(9) yes
N8 . C32 . 1.470(10) yes
N8 . C33 . 1.465(9) yes
N9 . C34 . 1.312(9) yes
N9 . C35 . 1.468(10) yes
N9 . C36 . 1.445(9) yes
N10 . C37 . 1.480(10) yes
N10 . C38 . 1.326(10) yes
N10 . C39 . 1.461(10) yes
C1 . C2 . 1.494(9) yes
C2 . C6 2_666 1.401(10) yes
C2 . C3 . 1.367(10) yes
C3 . C4 . 1.398(9) yes
C3 . H31 . 0.942 no
C4 . C4 2_666 1.410(14) yes
C4 . C5 . 1.417(10) yes
C5 . C6 . 1.374(10) yes
C6 . H61 . 0.950 no
C7 . C8 . 1.480(9) yes
C8 . C12 2_777 1.363(9) yes
C8 . C9 . 1.383(9) yes
C9 . C10 . 1.380(9) yes
C9 . H91 . 0.950 no
C10 . C11 . 1.423(10) yes
C11 . C11 2_777 1.435(13) yes
C11 . C12 . 1.406(9) yes
C12 . H121 . 0.950 no
C13 . C14 . 1.487(9) yes
C14 . C18 2_768 1.356(10) yes
C14 . C15 . 1.404(10) yes
C15 . C16 . 1.371(9) yes
C15 . H151 . 0.950 no
C16 . C17 . 1.437(10) yes
C17 . C17 2_768 1.395(14) yes
C17 . C18 . 1.409(9) yes
C18 . H181 . 0.950 no
C19 . H191 . 0.950 no
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C20 . H203 . 0.950 no
C21 . H211 . 0.950 no
C21 . H212 . 0.950 no
C21 . H213 . 0.950 no
C22 . H221 . 0.950 no
C23 . H231 . 0.950 no
C23 . H232 . 0.950 no
C23 . H233 . 0.950 no
C24 . H241 . 0.950 no
C24 . H242 . 0.950 no
C24 . H243 . 0.950 no
C25 . H251 . 0.950 no
C26 . H261 . 0.950 no
C26 . H262 . 0.950 no
C26 . H263 . 0.950 no
C27 . H271 . 0.950 no
C27 . H272 . 0.950 no
C27 . H273 . 0.950 no
C28 . H281 . 0.950 no
C29 . H291 . 0.950 no
C29 . H292 . 0.950 no
C29 . H293 . 0.950 no
C30 . H301 . 0.950 no
C30 . H302 . 0.950 no
C30 . H303 . 0.950 no
C31 . H311 . 0.950 no
C32 . H321 . 0.950 no
C32 . H322 . 0.950 no
C32 . H323 . 0.950 no
C33 . H331 . 0.950 no
C33 . H332 . 0.950 no
C33 . H333 . 0.950 no
C34 . H341 . 0.950 no
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C35 . H353 . 0.950 no
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C36 . H363 . 0.950 no
C37 . H371 . 0.950 no
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C38 . H383 . 0.950 no
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
C39 . H393 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 2_767 Er1 . O4 2_767 48.91(14) yes
O3 2_767 Er1 . O6 2_767 67.44(14) yes
O4 2_767 Er1 . O6 2_767 80.46(17) yes
O3 2_767 Er1 . O1 . 141.14(15) yes
O4 2_767 Er1 . O1 . 129.20(16) yes
O6 2_767 Er1 . O1 . 74.00(16) yes
O3 2_767 Er1 . O2 . 116.53(15) yes
O4 2_767 Er1 . O2 . 77.10(16) yes
O6 2_767 Er1 . O2 . 73.93(16) yes
O1 . Er1 . O2 . 54.05(16) yes
O3 2_767 Er1 . O3 . 75.61(15) yes
O4 2_767 Er1 . O3 . 124.45(16) yes
O6 2_767 Er1 . O3 . 75.34(16) yes
O1 . Er1 . O3 . 90.46(16) yes
O2 . Er1 . O3 . 138.14(16) yes
O3 2_767 Er1 . O5 . 66.02(15) yes
O4 2_767 Er1 . O5 . 80.72(16) yes
O6 2_767 Er1 . O5 . 130.95(16) yes
O1 . Er1 . O5 . 147.34(17) yes
O2 . Er1 . O5 . 142.82(16) yes
O3 2_767 Er1 . O7 . 112.97(15) yes
O4 2_767 Er1 . O7 . 74.36(16) yes
O6 2_767 Er1 . O7 . 141.25(15) yes
O1 . Er1 . O7 . 99.90(16) yes
O2 . Er1 . O7 . 72.08(16) yes
O3 2_767 Er1 . O8 . 136.30(14) yes
O4 2_767 Er1 . O8 . 143.84(17) yes
O6 2_767 Er1 . O8 . 135.59(17) yes
O1 . Er1 . O8 . 71.91(16) yes
O2 . Er1 . O8 . 106.56(16) yes
O3 . Er1 . O5 . 79.01(16) yes
O3 . Er1 . O7 . 143.40(15) yes
O5 . Er1 . O7 . 73.41(15) yes
O3 . Er1 . O8 . 77.32(17) yes
O5 . Er1 . O8 . 75.61(16) yes
O7 . Er1 . O8 . 72.91(17) yes
Er1 . O1 . C1 . 90.6(4) yes
Er1 . O2 . C1 . 93.5(4) yes
Er1 2_767 O3 . Er1 . 104.39(15) yes
Er1 2_767 O3 . C7 . 82.0(4) yes
Er1 . O3 . C7 . 172.4(4) yes
Er1 2_767 O4 . C7 . 107.7(4) yes
Er1 . O5 . C13 . 138.1(4) yes
Er1 2_767 O6 . C13 . 138.8(4) yes
Er1 . O7 . C19 . 124.7(6) yes
Er1 . O8 . C22 . 132.8(9) yes
C5 . N1 . H11 . 126.4 no
C5 . N1 . H12 . 119.4 no
H11 . N1 . H12 . 113.2 no
C10 . N2 . H21 . 119.6 no
C10 . N2 . H22 . 120.0 no
H21 . N2 . H22 . 116.7 no
C16 . N3 . H32 . 119.9 no
C16 . N3 . H33 . 119.6 no
H32 . N3 . H33 . 119.1 no
C19 . N4 . C20 . 123.1(11) yes
C19 . N4 . C21 . 122.0(11) yes
C20 . N4 . C21 . 114.9(11) yes
C22 . N5 . C23 . 122.5(17) yes
C22 . N5 . C24 . 114.7(14) yes
C23 . N5 . C24 . 122.8(18) yes
C25 . N6 . C26 . 129(2) yes
C25 . N6 . C27 . 110(3) yes
C26 . N6 . C27 . 121(3) yes
C28 . N7 . C29 . 116(2) yes
C28 . N7 . C30 . 138.7(19) yes
C29 . N7 . C30 . 106(2) yes
C31 . N8 . C32 . 113(2) yes
C31 . N8 . C33 . 124.7(20) yes
C32 . N8 . C33 . 123(2) yes
C34 . N9 . C35 . 123(2) yes
C34 . N9 . C36 . 119(2) yes
C35 . N9 . C36 . 118(2) yes
C37 . N10 . C38 . 120(2) yes
C37 . N10 . C39 . 118.5(9) yes
C38 . N10 . C39 . 121(2) yes
O1 . C1 . O2 . 121.5(6) yes
O1 . C1 . C2 . 120.4(6) yes
O2 . C1 . C2 . 118.1(6) yes
C1 . C2 . C6 2_666 120.4(7) yes
C1 . C2 . C3 . 119.4(6) yes
C6 2_666 C2 . C3 . 120.2(7) yes
C2 . C3 . C4 . 120.5(7) yes
C2 . C3 . H31 . 113.8 no
C4 . C3 . H31 . 125.5 no
C4 2_666 C4 . C3 . 120.2(8) yes
C4 2_666 C4 . C5 . 118.1(8) yes
C3 . C4 . C5 . 121.7(6) yes
C4 . C5 . N1 . 119.9(6) yes
C4 . C5 . C6 . 120.7(7) yes
N1 . C5 . C6 . 119.4(7) yes
C2 2_666 C6 . C5 . 120.2(7) yes
C2 2_666 C6 . H61 . 119.9 no
C5 . C6 . H61 . 119.9 no
O3 . C7 . O4 . 119.7(6) yes
O3 . C7 . C8 . 119.6(6) yes
O4 . C7 . C8 . 120.7(6) yes
C7 . C8 . C12 2_777 119.3(6) yes
C7 . C8 . C9 . 118.8(6) yes
C12 2_777 C8 . C9 . 121.8(6) yes
C8 . C9 . C10 . 120.5(7) yes
C8 . C9 . H91 . 119.7 no
C10 . C9 . H91 . 119.8 no
N2 . C10 . C9 . 120.7(7) yes
N2 . C10 . C11 . 119.3(6) yes
C9 . C10 . C11 . 119.8(6) yes
C11 2_777 C11 . C10 . 118.6(7) yes
C11 2_777 C11 . C12 . 119.1(8) yes
C10 . C11 . C12 . 122.2(6) yes
C11 . C12 . C8 2_777 120.1(6) yes
C11 . C12 . H121 . 120.0 no
C8 2_777 C12 . H121 . 119.9 no
O6 . C13 . O5 . 124.9(6) yes
O6 . C13 . C14 . 116.5(6) yes
O5 . C13 . C14 . 118.7(6) yes
C13 . C14 . C18 2_768 122.0(7) yes
C13 . C14 . C15 . 118.5(6) yes
C18 2_768 C14 . C15 . 119.4(6) yes
C14 . C15 . C16 . 121.8(7) yes
C14 . C15 . H151 . 119.1 no
C16 . C15 . H151 . 119.1 no
N3 . C16 . C15 . 120.3(7) yes
N3 . C16 . C17 . 120.7(6) yes
C15 . C16 . C17 . 118.9(7) yes
C16 . C17 . C17 2_768 118.8(8) yes
C16 . C17 . C18 . 121.1(7) yes
C17 2_768 C17 . C18 . 120.0(8) yes
C17 . C18 . C14 2_768 121.0(7) yes
C17 . C18 . H181 . 119.5 no
C14 2_768 C18 . H181 . 119.5 no
N4 . C19 . O7 . 124.2(10) yes
N4 . C19 . H191 . 117.8 no
O7 . C19 . H191 . 118.0 no
N4 . C20 . H201 . 108.9 no
N4 . C20 . H202 . 109.0 no
H201 . C20 . H202 . 109.5 no
N4 . C20 . H203 . 110.5 no
H201 . C20 . H203 . 109.5 no
H202 . C20 . H203 . 109.5 no
N4 . C21 . H211 . 109.7 no
N4 . C21 . H212 . 109.3 no
H211 . C21 . H212 . 109.5 no
N4 . C21 . H213 . 109.5 no
H211 . C21 . H213 . 109.5 no
H212 . C21 . H213 . 109.5 no
N5 . C22 . O8 . 125.5(16) yes
N5 . C22 . H221 . 117.4 no
O8 . C22 . H221 . 117.2 no
N5 . C23 . H231 . 109.3 no
N5 . C23 . H232 . 108.9 no
H231 . C23 . H232 . 109.5 no
N5 . C23 . H233 . 110.1 no
H231 . C23 . H233 . 109.5 no
H232 . C23 . H233 . 109.5 no
N5 . C24 . H241 . 109.4 no
N5 . C24 . H242 . 109.7 no
H241 . C24 . H242 . 109.5 no
N5 . C24 . H243 . 109.3 no
H241 . C24 . H243 . 109.5 no
H242 . C24 . H243 . 109.5 no
N6 . C25 . O7 . 129(2) yes
N6 . C25 . H251 . 115.5 no
O7 . C25 . H251 . 115.4 no
N6 . C26 . H261 . 109.6 no
N6 . C26 . H262 . 109.6 no
H261 . C26 . H262 . 109.5 no
N6 . C26 . H263 . 109.2 no
H261 . C26 . H263 . 109.5 no
H262 . C26 . H263 . 109.5 no
N6 . C27 . H271 . 109.4 no
N6 . C27 . H272 . 109.4 no
H271 . C27 . H272 . 109.5 no
N6 . C27 . H273 . 109.6 no
H271 . C27 . H273 . 109.5 no
H272 . C27 . H273 . 109.5 no
N7 . C28 . O8 . 132.6(18) yes
N7 . C28 . H281 . 114.3 no
O8 . C28 . H281 . 113.1 no
N7 . C29 . H291 . 110.2 no
N7 . C29 . H292 . 110.3 no
H291 . C29 . H292 . 109.5 no
N7 . C29 . H293 . 107.9 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.5 no
N7 . C30 . H301 . 110.8 no
N7 . C30 . H302 . 108.6 no
H301 . C30 . H302 . 109.5 no
N7 . C30 . H303 . 109.0 no
H301 . C30 . H303 . 109.5 no
H302 . C30 . H303 . 109.5 no
N8 . C31 . O9 . 135(3) yes
N8 . C31 . H311 . 112.5 no
O9 . C31 . H311 . 112.4 no
N8 . C32 . H321 . 108.9 no
N8 . C32 . H322 . 109.8 no
H321 . C32 . H322 . 109.5 no
N8 . C32 . H323 . 109.7 no
H321 . C32 . H323 . 109.5 no
H322 . C32 . H323 . 109.5 no
N8 . C33 . H331 . 109.5 no
N8 . C33 . H332 . 109.4 no
H331 . C33 . H332 . 109.5 no
N8 . C33 . H333 . 109.6 no
H331 . C33 . H333 . 109.5 no
H332 . C33 . H333 . 109.5 no
N9 . C34 . O10 . 114(2) yes
N9 . C34 . H341 . 123.7 no
O10 . C34 . H341 . 122.4 no
N9 . C35 . H351 . 108.7 no
N9 . C35 . H352 . 110.4 no
H351 . C35 . H352 . 109.5 no
N9 . C35 . H353 . 109.3 no
H351 . C35 . H353 . 109.5 no
H352 . C35 . H353 . 109.5 no
N9 . C36 . H361 . 108.9 no
N9 . C36 . H362 . 109.8 no
H361 . C36 . H362 . 109.5 no
N9 . C36 . H363 . 109.7 no
H361 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 109.5 no
N10 . C37 . O11 . 131.7(18) yes
N10 . C37 . H371 . 113.0 no
O11 . C37 . H371 . 115.3 no
N10 . C38 . H381 . 109.0 no
N10 . C38 . H382 . 107.2 no
H381 . C38 . H382 . 109.5 no
N10 . C38 . H383 . 112.2 no
H381 . C38 . H383 . 109.5 no
H382 . C38 . H383 . 109.5 no
N10 . C39 . H391 . 111.6 no
N10 . C39 . H392 . 107.6 no
H391 . C39 . H392 . 109.5 no
N10 . C39 . H393 . 109.2 no
H391 . C39 . H393 . 109.5 no
H392 . C39 . H393 . 109.5 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N1 . H11 . O9 2_666 161 0.83 2.39 3.19(2) yes
N1 . H12 . O11 . 141 0.86 2.36 3.07(2) yes
N2 . H21 . O11 1_666 163 0.86 2.24 3.08(2) yes
N2 . H22 . O1 2_777 164 0.86 2.32 3.155(8) yes
C20 . H203 . O1 2_667 152 0.95 2.52 3.39(2) yes
C27 . H203 . O1 2_667 155 0.80 2.52 3.26(2) yes
C21 . H211 . C37 2_656 122 0.95 2.54 3.15(2) yes
C21 . H212 . N5 2_667 126 0.95 2.52 3.17(2) yes
C21 . H212 . C23 2_667 142 0.95 2.38 3.18(2) yes
C23 . H231 . C21 2_667 121 0.95 2.59 3.18(2) yes
C25 . H251 . O4 2_767 122 0.95 2.21 2.82(2) yes
C26 . H262 . O11 1_556 127 0.95 2.39 3.05(2) yes
C26 . H263 . C38 1_556 126 0.95 1.41 2.11(2) yes
C27 . H273 . O8 2_667 140 0.95 2.59 3.37(2) yes
C22 . H281 . O7 . 124 1.01 2.23 2.92(2) yes
C28 . H281 . O7 . 126 0.95 2.23 2.89(2) yes
C31 . H311 . O2 2_666 153 0.95 2.33 3.20(2) yes
C33 . H331 . O6 1_454 173 0.95 2.59 3.54(2) yes
C35 . H353 . C39 . 154 0.95 2.46 3.34(2) yes
C39 . H391 . C35 . 136 0.95 2.59 3.34(2) yes
C39 . H393 . N3 1_554 164 0.95 2.15 3.07(2) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_I_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2312507'
loop_
_audit_author_name
_audit_author_address
'Antonios Hatzidimitriou'
;Aristotle University of Thessaloniki
Greece
;
_audit_update_record             
;
2023-12-06 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   12.2616(7)
_cell_length_b                   12.2946(6)
_cell_length_c                   13.5256(8)
_cell_angle_alpha                102.201(3)
_cell_angle_beta                 99.667(3)
_cell_angle_gamma                103.240(3)
_cell_volume                     1889.16(19)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Nd -0.1943 3.0179 22.6845 2.6625 19.6847 0.2106 12.7740 15.8850 2.8514 137.9030
1.9849 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            1

# Given Formula = C10 H10 N8 Nd2 O2 
# Dc =      0.49 Fooo =    262.00 Mu =     13.63 M =    562.72
# Found Formula = C54.00 H60.00 N9.00 Nd2 O18.00 
# Dc =      1.24 FOOO =    710.99 Mu =     14.20 M =   1411.58

_chemical_formula_sum            'C54.00 H60.00 N9.00 Nd2 O18.00'
_chemical_formula_moiety         'C54.00 H60.00 N9.00 Nd2 O18.00'
_chemical_compound_source        ?
_chemical_formula_weight         1411.58


_cell_measurement_reflns_used    352
_cell_measurement_theta_min      10
_cell_measurement_theta_max      20
_cell_measurement_temperature    130

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             710.992
_exptl_absorpt_coefficient_mu    1.420

# Sheldrick geometric approximatio 0.93 0.93 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.93
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      130
_diffrn_reflns_number            24937
_reflns_number_total             7240
_diffrn_reflns_av_R_equivalents  0.019
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 7240 
# Theoretical number of reflections is about 14878 


_diffrn_reflns_theta_min         1.582
_diffrn_reflns_theta_max         26.015
_diffrn_measured_fraction_theta_max 0.974

_diffrn_reflns_theta_full        25.235
_diffrn_measured_fraction_theta_full 0.984


_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_reflns_limit_h_min              -15
_reflns_limit_h_max              14
_reflns_limit_k_min              -15
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              16

_oxford_diffrn_Wilson_B_factor   2.30
_oxford_diffrn_Wilson_scale      26.41

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.60
_refine_diff_density_max         1.62


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         5321
_refine_ls_number_restraints     16
_refine_ls_number_parameters     392
_oxford_refine_ls_R_factor_ref   0.0294
_refine_ls_wR_factor_ref         0.0651
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_shift/su_max          0.0001047
_refine_ls_shift/su_mean         0.0000087


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        7216
_refine_ls_R_factor_all          0.0502
_refine_ls_wR_factor_all         0.0782

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5321
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_gt          0.0651

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 4.21 4.46 2.00 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Nd1 Nd 0.16884(2) 0.00886(2) 0.043510(17) 0.0293 1.0000 Uani . . . . . .
O1 O -0.0156(2) -0.1335(2) -0.01645(19) 0.0298 1.0000 Uani . . . . . .
O2 O -0.1961(2) -0.2208(2) -0.0839(2) 0.0333 1.0000 Uani . . . . . .
O3 O -0.1178(2) -0.0178(2) 0.13656(19) 0.0328 1.0000 Uani . . . . . .
O4 O 0.0720(2) 0.0297(2) 0.18612(19) 0.0344 1.0000 Uani . . . . . .
O5 O 0.2385(2) -0.1082(2) 0.1608(2) 0.0361 1.0000 Uani . . . . . .
O6 O 0.3233(2) 0.0796(2) 0.2076(2) 0.0352 1.0000 Uani . . . . . .
O7 O 0.3515(2) 0.0928(3) -0.0022(2) 0.0393 1.0000 Uani D . . . . .
O8 O 0.2175(2) -0.1534(2) -0.0687(2) 0.0404 1.0000 Uani . . . . . .
O9 O 0.7691(13) 0.6516(15) 0.2195(14) 0.121(5) 0.3333 Uiso D . . . 4 .
O10 O 0.4408(12) 0.5779(12) 0.2468(11) 0.096(4) 0.3333 Uiso D . . . . .
O11 O 0.0665(13) 0.3272(14) 0.3140(12) 0.109(5) 0.3333 Uiso D . . . 1 .
N1 N -0.2393(6) -0.6394(6) -0.1226(6) 0.0433 0.5000 Uani . . . . . .
N2 N -0.2622(6) -0.0628(7) 0.4529(5) 0.0528 0.5000 Uani . . . . . .
N3 N 0.3929(7) -0.2562(7) 0.4609(6) 0.0622 0.5000 Uani . . . . . .
N4 N 0.5168(8) 0.2269(8) 0.0162(8) 0.065(2) 0.5000 Uiso . . . . 1 .
N5 N 0.2692(9) -0.2389(10) -0.2096(8) 0.075(3) 0.5000 Uiso . . . . 5 .
N6 N 0.4698(10) 0.2424(9) -0.0315(8) 0.084(3) 0.5000 Uiso D . . . 2 .
N7 N 0.2332(9) -0.1945(9) -0.2369(9) 0.076(3) 0.5000 Uiso . . . . 6 .
N8 N 0.9560(12) 0.6845(15) 0.3040(12) 0.097(5) 0.3333 Uiso D . . . 4 .
N9 N 0.4379(15) 0.4091(15) 0.2970(16) 0.111(6) 0.3333 Uiso D . . . 4 .
N10 N 0.2505(12) 0.3695(13) 0.3786(13) 0.095(5) 0.3333 Uiso D . . . 1 .
C1 C -0.0971(3) -0.2261(3) -0.0479(3) 0.0300 1.0000 Uani . . . . . .
C2 C -0.0768(3) -0.3368(3) -0.0395(3) 0.0322 1.0000 Uani . . . . . .
C3 C -0.1668(3) -0.4389(3) -0.0816(3) 0.0379 1.0000 Uani . . . . . .
C4 C -0.1511(3) -0.5422(3) -0.0749(3) 0.0385 1.0000 Uani . . . . . .
C5 C 0.0455(3) -0.4485(3) 0.0211(3) 0.0333 1.0000 Uani . . . . . .
C6 C 0.0269(3) -0.3418(3) 0.0106(3) 0.0327 1.0000 Uani . . . . . .
C7 C -0.0250(3) 0.0034(4) 0.2018(3) 0.0335 1.0000 Uani . . . . . .
C8 C -0.0334(3) 0.0002(4) 0.3109(3) 0.0366 1.0000 Uani . . . . . .
C9 C -0.1409(4) -0.0230(4) 0.3360(3) 0.0438 1.0000 Uani . . . . . .
C10 C -0.1535(4) -0.0287(4) 0.4337(3) 0.0472 1.0000 Uani . . . . . .
C11 C 0.0537(3) 0.0118(4) 0.4878(3) 0.0407 1.0000 Uani . . . . . .
C12 C 0.0615(3) 0.0171(4) 0.3844(3) 0.0391 1.0000 Uani . . . . . .
C13 C 0.3072(3) -0.0191(3) 0.2235(3) 0.0337 1.0000 Uani . . . . . .
C14 C 0.3719(3) -0.0304(3) 0.3256(3) 0.0369 1.0000 Uani . . . . . .
C15 C 0.3562(4) -0.1371(4) 0.3473(3) 0.0497 1.0000 Uani . . . . . .
C16 C 0.4136(4) -0.1491(4) 0.4382(3) 0.0481 1.0000 Uani . . . . . .
C17 C 0.5082(3) 0.0545(3) 0.4895(3) 0.0380 1.0000 Uani . . . . . .
C18 C 0.4456(3) 0.0618(4) 0.3925(3) 0.0391 1.0000 Uani . . . . . .
C19 C 0.4217(9) 0.1829(8) 0.0445(8) 0.044(2) 0.5000 Uiso . . . . 1 .
C20 C 0.6019(11) 0.3382(11) 0.0780(10) 0.076(3) 0.5000 Uiso . . . . 1 .
C21 C 0.5396(10) 0.1619(10) -0.0765(9) 0.065(3) 0.5000 Uiso . . . . 1 .
C22 C 0.2729(9) -0.1512(9) -0.1353(8) 0.055(2) 0.5000 Uiso . . . . 5 .
C23 C 0.3366(11) -0.2274(12) -0.2905(10) 0.083(4) 0.5000 Uiso . . . . 5 .
C24 C 0.1848(11) -0.3504(11) -0.2170(10) 0.083(4) 0.5000 Uiso . . . . 5 .
C25 C 0.3985(14) 0.1985(6) 0.0207(12) 0.112(7) 0.5000 Uiso D . . . 2 .
C26 C 0.5301(13) 0.3658(9) 0.0142(12) 0.105(5) 0.5000 Uiso D . . . 2 .
C27 C 0.4812(13) 0.1727(12) -0.1293(9) 0.094(4) 0.5000 Uiso D . . . 2 .
C28 C 0.1767(12) -0.2004(11) -0.1643(10) 0.077(3) 0.5000 Uiso . . . . 6 .
C29 C 0.3554(12) -0.1277(13) -0.2144(12) 0.096(4) 0.5000 Uiso . . . . 6 .
C30 C 0.1811(13) -0.2532(13) -0.3439(11) 0.099(4) 0.5000 Uiso . . . . 6 .
C31 C 0.8748(13) 0.6776(17) 0.2247(14) 0.0819 0.3333 Uiso D . . . 4 .
C32 C 1.0754(13) 0.7211(17) 0.2946(16) 0.085(6) 0.3333 Uiso D . . . 4 .
C33 C 0.931(2) 0.662(2) 0.4012(14) 0.102(7) 0.3333 Uiso D . . . 4 .
C34 C 0.4846(15) 0.5007(13) 0.2679(14) 0.0750 0.3333 Uiso D . . . . .
C35 C 0.5059(19) 0.3320(19) 0.3257(19) 0.110(8) 0.3333 Uiso D . . . 4 .
C36 C 0.3209(16) 0.390(2) 0.315(2) 0.115(8) 0.3333 Uiso D . . . 4 .
C37 C 0.1544(11) 0.2924(14) 0.3275(13) 0.0696 0.3333 Uiso D . . . 1 .
C38 C 0.3528(16) 0.3261(19) 0.3901(18) 0.100(7) 0.3333 Uiso D . . . 1 .
C39 C 0.250(2) 0.4905(14) 0.4160(18) 0.107(7) 0.3333 Uiso D . . . 1 .
H11 H -0.3028 -0.6336 -0.1553 0.0519 0.5000 Uiso R . . . . .
H12 H -0.2286 -0.7063 -0.1253 0.0520 0.5000 Uiso R . . . . .
H21 H -0.3218 -0.0835 0.4025 0.0641 0.5000 Uiso R . . . . .
H22 H -0.2689 -0.0672 0.5141 0.0640 0.5000 Uiso R . . . . .
H31 H 0.4237 -0.2612 0.5211 0.0750 0.5000 Uiso R . . . . .
H32 H 0.3381 -0.3134 0.4213 0.0750 0.5000 Uiso R . . . . .
H61 H 0.0861 -0.2735 0.0393 0.0388 1.0000 Uiso R . . . . .
H91 H -0.2062 -0.0346 0.2846 0.0534 1.0000 Uiso R . . . . .
H121 H 0.1333 0.0318 0.3674 0.0469 1.0000 Uiso R . . . . .
H151 H 0.3063 -0.2022 0.2990 0.0594 1.0000 Uiso R . . . . .
H181 H 0.4573 0.1333 0.3773 0.0469 1.0000 Uiso R . . . . .
H191 H 0.4093 0.2252 0.1060 0.0519 0.5000 Uiso R . . . 1 .
H201 H 0.5710 0.3752 0.1325 0.1160 0.5000 Uiso R . . . 1 .
H202 H 0.6720 0.3219 0.1081 0.1160 0.5000 Uiso R . . . 1 .
H203 H 0.6189 0.3881 0.0334 0.1160 0.5000 Uiso R . . . 1 .
H211 H 0.4775 0.1504 -0.1347 0.0979 0.5000 Uiso R . . . 1 .
H212 H 0.5458 0.0887 -0.0666 0.0980 0.5000 Uiso R . . . 1 .
H213 H 0.6101 0.2037 -0.0886 0.0980 0.5000 Uiso R . . . 1 .
H221 H 0.3232 -0.0810 -0.1315 0.0661 0.5000 Uiso R . . . 5 .
H231 H 0.3168 -0.3005 -0.3413 0.1220 0.5000 Uiso R . . . 5 .
H232 H 0.4176 -0.2053 -0.2586 0.1219 0.5000 Uiso R . . . 5 .
H233 H 0.3183 -0.1700 -0.3240 0.1217 0.5000 Uiso R . . . 5 .
H241 H 0.1254 -0.3687 -0.2789 0.1250 0.5000 Uiso R . . . 5 .
H242 H 0.1512 -0.3418 -0.1574 0.1251 0.5000 Uiso R . . . 5 .
H243 H 0.2224 -0.4115 -0.2186 0.1249 0.5000 Uiso R . . . 5 .
H251 H 0.3814 0.2471 0.0755 0.1351 0.5000 Uiso R . . . 2 .
H261 H 0.5706 0.3768 0.0844 0.1590 0.5000 Uiso R . . . 2 .
H262 H 0.5840 0.3915 -0.0259 0.1591 0.5000 Uiso R . . . 2 .
H263 H 0.4748 0.4108 0.0143 0.1590 0.5000 Uiso R . . . 2 .
H271 H 0.4344 0.0948 -0.1431 0.1439 0.5000 Uiso R . . . 2 .
H272 H 0.5601 0.1729 -0.1243 0.1440 0.5000 Uiso R . . . 2 .
H273 H 0.4573 0.2063 -0.1847 0.1439 0.5000 Uiso R . . . 2 .
H281 H 0.0994 -0.2432 -0.1851 0.0920 0.5000 Uiso R . . . 6 .
H291 H 0.4033 -0.1662 -0.1781 0.1420 0.5000 Uiso R . . . 6 .
H292 H 0.3661 -0.0512 -0.1722 0.1420 0.5000 Uiso R . . . 6 .
H293 H 0.3768 -0.1230 -0.2791 0.1420 0.5000 Uiso R . . . 6 .
H301 H 0.2363 -0.2314 -0.3842 0.1479 0.5000 Uiso R . . . 6 .
H302 H 0.1626 -0.3349 -0.3509 0.1480 0.5000 Uiso R . . . 6 .
H303 H 0.1125 -0.2310 -0.3654 0.1480 0.5000 Uiso R . . . 6 .
H311 H 0.8969 0.6943 0.1663 0.0981 0.3333 Uiso R . . . 4 .
H321 H 1.1236 0.7143 0.3549 0.1280 0.3333 Uiso R . . . 4 .
H322 H 1.0946 0.7997 0.2907 0.1280 0.3333 Uiso R . . . 4 .
H323 H 1.0867 0.6728 0.2342 0.1280 0.3333 Uiso R . . . 4 .
H331 H 0.9671 0.7286 0.4579 0.1570 0.3333 Uiso R . . . 4 .
H332 H 0.9577 0.5979 0.4153 0.1570 0.3333 Uiso R . . . 4 .
H333 H 0.8487 0.6431 0.3942 0.1569 0.3333 Uiso R . . . 4 .
H341 H 0.5610 0.5096 0.2629 0.0901 0.3333 Uiso R . . . 4 .
H351 H 0.5783 0.3535 0.3083 0.1317 0.3333 Uiso R . . . 4 .
H352 H 0.4675 0.2537 0.2897 0.1317 0.3333 Uiso R . . . 4 .
H353 H 0.5174 0.3402 0.3984 0.1317 0.3333 Uiso R . . . 4 .
H361 H 0.3004 0.3254 0.3441 0.1700 0.3333 Uiso R . . . 4 .
H362 H 0.3177 0.4592 0.3626 0.1701 0.3333 Uiso R . . . 4 .
H363 H 0.2668 0.3773 0.2507 0.1701 0.3333 Uiso R . . . 4 .
H371 H 0.1529 0.2154 0.3034 0.0830 0.3333 Uiso R . . . 1 .
H381 H 0.3312 0.2433 0.3738 0.1471 0.3333 Uiso R . . . 1 .
H382 H 0.3948 0.3569 0.4611 0.1470 0.3333 Uiso R . . . 1 .
H383 H 0.3999 0.3513 0.3447 0.1469 0.3333 Uiso R . . . 1 .
H391 H 0.2543 0.5277 0.3606 0.1599 0.3333 Uiso R . . . 1 .
H392 H 0.1805 0.4956 0.4390 0.1600 0.3333 Uiso R . . . 1 .
H393 H 0.3154 0.5285 0.4727 0.1600 0.3333 Uiso R . . . 1 .
H394 H -0.2379 -0.4345 -0.1136 0.0450 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.18844(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Nd1 . O1 2_555 2.709(2) yes
Nd1 . O2 2_555 2.478(3) yes
Nd1 . O3 2_555 2.443(2) yes
Nd1 . O1 . 2.410(3) yes
Nd1 . O4 . 2.428(3) yes
Nd1 . O5 . 2.527(2) yes
Nd1 . O6 . 2.508(2) yes
Nd1 . O7 . 2.478(3) yes
Nd1 . O8 . 2.492(3) yes
O1 . C1 . 1.268(4) yes
O2 . C1 . 1.251(4) yes
O3 . C7 . 1.254(4) yes
O4 . C7 . 1.225(5) yes
O5 . C13 . 1.254(4) yes
O6 . C13 . 1.253(4) yes
O7 . C19 . 1.205(10) yes
O8 . C22 . 1.217(11) yes
O9 . C31 . 1.248(5) yes
O10 . C34 . 1.252(5) yes
O11 . C37 . 1.247(5) yes
N1 . C4 . 1.365(7) yes
N1 . H11 . 0.854 no
N1 . H12 . 0.856 no
N2 . C10 . 1.387(8) yes
N2 . H21 . 0.858 no
N2 . H22 . 0.857 no
N3 . C16 . 1.391(9) yes
N3 . H31 . 0.859 no
N3 . H32 . 0.858 no
N4 . C19 . 1.323(13) yes
N4 . C20 . 1.493(14) yes
N4 . C21 . 1.445(14) yes
N5 . C22 . 1.296(14) yes
N5 . C23 . 1.488(16) yes
N5 . C24 . 1.488(15) yes
N6 . C25 . 1.306(5) yes
N6 . C26 . 1.471(5) yes
N6 . C27 . 1.463(5) yes
N7 . C28 . 1.298(15) yes
N7 . C29 . 1.480(17) yes
N7 . C30 . 1.435(17) yes
N8 . C31 . 1.308(5) yes
N8 . C32 . 1.465(5) yes
N8 . C33 . 1.470(5) yes
N9 . C34 . 1.311(5) yes
N9 . C35 . 1.468(5) yes
N9 . C36 . 1.471(5) yes
N10 . C37 . 1.304(5) yes
N10 . C38 . 1.470(5) yes
N10 . C39 . 1.470(5) yes
C1 . C2 . 1.464(5) yes
C2 . C3 . 1.403(5) yes
C2 . C6 . 1.358(5) yes
C3 . C4 . 1.347(5) yes
C3 . H394 . 0.925 no
C4 . C5 2_545 1.416(5) yes
C5 . C5 2_545 1.417(7) yes
C5 . C6 . 1.414(5) yes
C6 . H61 . 0.934 no
C7 . C8 . 1.505(5) yes
C8 . C9 . 1.398(6) yes
C8 . C12 . 1.342(5) yes
C9 . C10 . 1.370(5) yes
C9 . H91 . 0.928 no
C10 . C11 2_556 1.422(5) yes
C11 . C11 2_556 1.392(8) yes
C11 . C12 . 1.432(5) yes
C12 . H121 . 0.934 no
C13 . C14 . 1.523(5) yes
C14 . C15 . 1.382(6) yes
C14 . C18 . 1.321(5) yes
C15 . C16 . 1.365(6) yes
C15 . H151 . 0.929 no
C16 . C17 2_656 1.387(5) yes
C17 . C17 2_656 1.406(8) yes
C17 . C18 . 1.435(5) yes
C18 . H181 . 0.929 no
C19 . H191 . 0.939 no
C20 . H201 . 0.962 no
C20 . H202 . 0.970 no
C20 . H203 . 0.961 no
C21 . H211 . 0.960 no
C21 . H212 . 0.955 no
C21 . H213 . 0.958 no
C22 . H221 . 0.924 no
C23 . H231 . 0.960 no
C23 . H232 . 0.964 no
C23 . H233 . 0.963 no
C24 . H241 . 0.961 no
C24 . H242 . 0.963 no
C24 . H243 . 0.965 no
C25 . H251 . 0.934 no
C26 . H261 . 0.961 no
C26 . H262 . 0.963 no
C26 . H263 . 0.969 no
C27 . H271 . 0.958 no
C27 . H272 . 0.958 no
C27 . H273 . 0.966 no
C28 . H281 . 0.935 no
C29 . H291 . 0.969 no
C29 . H292 . 0.959 no
C29 . H293 . 0.964 no
C30 . H301 . 0.964 no
C30 . H302 . 0.958 no
C30 . H303 . 0.961 no
C31 . H311 . 0.925 no
C32 . H321 . 0.955 no
C32 . H322 . 0.956 no
C32 . H323 . 0.954 no
C33 . H331 . 0.958 no
C33 . H332 . 0.960 no
C33 . H333 . 0.961 no
C34 . H341 . 0.933 no
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C35 . H353 . 0.950 no
C36 . H361 . 0.965 no
C36 . H362 . 0.961 no
C36 . H363 . 0.959 no
C37 . H371 . 0.928 no
C38 . H381 . 0.958 no
C38 . H382 . 0.960 no
C38 . H383 . 0.962 no
C39 . H391 . 0.960 no
C39 . H392 . 0.961 no
C39 . H393 . 0.962 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 2_555 Nd1 . O2 2_555 49.19(8) yes
O1 2_555 Nd1 . O3 2_555 67.88(8) yes
O2 2_555 Nd1 . O3 2_555 83.99(9) yes
O1 2_555 Nd1 . O1 . 75.47(9) yes
O2 2_555 Nd1 . O1 . 124.42(8) yes
O3 2_555 Nd1 . O1 . 79.10(8) yes
O1 2_555 Nd1 . O4 . 68.82(8) yes
O2 2_555 Nd1 . O4 . 81.20(9) yes
O3 2_555 Nd1 . O4 . 133.13(8) yes
O1 . Nd1 . O4 . 73.54(9) yes
O1 2_555 Nd1 . O5 . 141.82(8) yes
O2 2_555 Nd1 . O5 . 128.20(8) yes
O3 2_555 Nd1 . O5 . 144.77(9) yes
O1 . Nd1 . O5 . 90.42(8) yes
O4 . Nd1 . O5 . 73.20(9) yes
O1 2_555 Nd1 . O6 . 117.76(8) yes
O2 2_555 Nd1 . O6 . 77.99(8) yes
O3 2_555 Nd1 . O6 . 144.97(9) yes
O1 . Nd1 . O6 . 135.69(8) yes
O4 . Nd1 . O6 . 73.43(9) yes
O1 2_555 Nd1 . O7 . 112.05(8) yes
O2 2_555 Nd1 . O7 . 73.57(9) yes
O3 2_555 Nd1 . O7 . 73.64(9) yes
O1 . Nd1 . O7 . 145.48(9) yes
O4 . Nd1 . O7 . 140.98(9) yes
O1 2_555 Nd1 . O8 . 135.28(8) yes
O2 2_555 Nd1 . O8 . 143.06(9) yes
O3 2_555 Nd1 . O8 . 71.85(9) yes
O1 . Nd1 . O8 . 78.66(9) yes
O4 . Nd1 . O8 . 135.63(9) yes
O5 . Nd1 . O6 . 51.99(8) yes
O5 . Nd1 . O7 . 99.72(9) yes
O6 . Nd1 . O7 . 72.55(9) yes
O5 . Nd1 . O8 . 73.13(9) yes
O6 . Nd1 . O8 . 106.28(9) yes
O7 . Nd1 . O8 . 73.04(10) yes
Nd1 2_555 O1 . Nd1 . 104.53(9) yes
Nd1 2_555 O1 . C1 . 89.9(2) yes
Nd1 . O1 . C1 . 165.5(2) yes
Nd1 2_555 O2 . C1 . 101.4(2) yes
Nd1 2_555 O3 . C7 . 134.6(2) yes
Nd1 . O4 . C7 . 139.7(2) yes
Nd1 . O5 . C13 . 91.8(2) yes
Nd1 . O6 . C13 . 92.7(2) yes
Nd1 . O7 . C19 . 126.3(5) yes
Nd1 . O8 . C22 . 129.2(5) yes
C4 . N1 . H11 . 119.8 no
C4 . N1 . H12 . 119.9 no
H11 . N1 . H12 . 119.9 no
C10 . N2 . H21 . 119.6 no
C10 . N2 . H22 . 119.6 no
H21 . N2 . H22 . 120.7 no
C16 . N3 . H31 . 119.7 no
C16 . N3 . H32 . 120.0 no
H31 . N3 . H32 . 118.8 no
C19 . N4 . C20 . 122.5(10) yes
C19 . N4 . C21 . 117.9(9) yes
C20 . N4 . C21 . 119.5(9) yes
C22 . N5 . C23 . 122.1(11) yes
C22 . N5 . C24 . 116.7(11) yes
C23 . N5 . C24 . 120.9(11) yes
C25 . N6 . C26 . 114.2(9) yes
C25 . N6 . C27 . 120.9(11) yes
C26 . N6 . C27 . 124.9(12) yes
C28 . N7 . C29 . 122.1(12) yes
C28 . N7 . C30 . 122.0(12) yes
C29 . N7 . C30 . 115.9(11) yes
C31 . N8 . C32 . 117.6(15) yes
C31 . N8 . C33 . 122.1(16) yes
C32 . N8 . C33 . 120.3(16) yes
C34 . N9 . C35 . 120.9(17) yes
C34 . N9 . C36 . 120.3(18) yes
C35 . N9 . C36 . 118.4(17) yes
C37 . N10 . C38 . 115.4(15) yes
C37 . N10 . C39 . 119.0(16) yes
C38 . N10 . C39 . 125.6(17) yes
O1 . C1 . O2 . 118.9(3) yes
O1 . C1 . C2 . 120.7(3) yes
O2 . C1 . C2 . 120.4(3) yes
C1 . C2 . C3 . 119.4(3) yes
C1 . C2 . C6 . 120.9(3) yes
C3 . C2 . C6 . 119.7(3) yes
C2 . C3 . C4 . 120.9(4) yes
C2 . C3 . H394 . 119.1 no
C4 . C3 . H394 . 120.0 no
C5 2_545 C4 . N1 . 120.0(4) yes
C5 2_545 C4 . C3 . 121.5(4) yes
N1 . C4 . C3 . 118.5(4) yes
C5 2_545 C5 . C4 2_545 117.6(4) yes
C5 2_545 C5 . C6 . 119.5(4) yes
C4 2_545 C5 . C6 . 123.0(3) yes
C5 . C6 . C2 . 120.9(3) yes
C5 . C6 . H61 . 119.9 no
C2 . C6 . H61 . 119.2 no
O3 . C7 . O4 . 126.4(3) yes
O3 . C7 . C8 . 116.8(3) yes
O4 . C7 . C8 . 116.8(3) yes
C7 . C8 . C9 . 120.1(3) yes
C7 . C8 . C12 . 120.6(4) yes
C9 . C8 . C12 . 119.4(4) yes
C8 . C9 . C10 . 122.4(4) yes
C8 . C9 . H91 . 118.7 no
C10 . C9 . H91 . 118.9 no
C11 2_556 C10 . N2 . 120.3(4) yes
C11 2_556 C10 . C9 . 118.9(4) yes
N2 . C10 . C9 . 120.5(4) yes
C10 2_556 C11 . C11 2_556 119.0(4) yes
C10 2_556 C11 . C12 . 121.4(4) yes
C11 2_556 C11 . C12 . 119.6(4) yes
C11 . C12 . C8 . 120.8(4) yes
C11 . C12 . H121 . 119.9 no
C8 . C12 . H121 . 119.3 no
O5 . C13 . O6 . 123.3(3) yes
O5 . C13 . C14 . 118.5(3) yes
O6 . C13 . C14 . 118.1(3) yes
C13 . C14 . C15 . 120.4(3) yes
C13 . C14 . C18 . 119.7(4) yes
C15 . C14 . C18 . 119.8(4) yes
C14 . C15 . C16 . 121.3(4) yes
C14 . C15 . H151 . 119.6 no
C16 . C15 . H151 . 119.1 no
N3 . C16 . C17 2_656 118.8(5) yes
N3 . C16 . C15 . 120.5(5) yes
C17 2_656 C16 . C15 . 120.6(4) yes
C17 2_656 C17 . C16 2_656 118.6(4) yes
C17 2_656 C17 . C18 . 118.3(4) yes
C16 2_656 C17 . C18 . 123.1(4) yes
C17 . C18 . C14 . 121.3(4) yes
C17 . C18 . H181 . 118.8 no
C14 . C18 . H181 . 119.8 no
N4 . C19 . O7 . 124.7(9) yes
N4 . C19 . H191 . 116.9 no
O7 . C19 . H191 . 118.4 no
N4 . C20 . H201 . 109.7 no
N4 . C20 . H202 . 108.8 no
H201 . C20 . H202 . 109.5 no
N4 . C20 . H203 . 109.6 no
H201 . C20 . H203 . 110.0 no
H202 . C20 . H203 . 109.2 no
N4 . C21 . H211 . 109.4 no
N4 . C21 . H212 . 108.5 no
H211 . C21 . H212 . 109.7 no
N4 . C21 . H213 . 109.3 no
H211 . C21 . H213 . 109.8 no
H212 . C21 . H213 . 110.1 no
N5 . C22 . O8 . 125.7(10) yes
N5 . C22 . H221 . 117.3 no
O8 . C22 . H221 . 117.0 no
N5 . C23 . H231 . 109.0 no
N5 . C23 . H232 . 109.4 no
H231 . C23 . H232 . 109.4 no
N5 . C23 . H233 . 109.7 no
H231 . C23 . H233 . 109.2 no
H232 . C23 . H233 . 110.1 no
N5 . C24 . H241 . 108.7 no
N5 . C24 . H242 . 109.0 no
H241 . C24 . H242 . 109.2 no
N5 . C24 . H243 . 110.5 no
H241 . C24 . H243 . 110.3 no
H242 . C24 . H243 . 109.2 no
N6 . C25 . O7 . 121.0(11) yes
N6 . C25 . H251 . 119.9 no
O7 . C25 . H251 . 119.1 no
N6 . C26 . H261 . 109.5 no
N6 . C26 . H262 . 109.9 no
H261 . C26 . H262 . 109.5 no
N6 . C26 . H263 . 109.6 no
H261 . C26 . H263 . 109.1 no
H262 . C26 . H263 . 109.2 no
N6 . C27 . H271 . 110.1 no
N6 . C27 . H272 . 109.2 no
H271 . C27 . H272 . 109.6 no
N6 . C27 . H273 . 108.9 no
H271 . C27 . H273 . 109.8 no
H272 . C27 . H273 . 109.3 no
N7 . C28 . O8 . 125.4(12) yes
N7 . C28 . H281 . 116.8 no
O8 . C28 . H281 . 117.7 no
N7 . C29 . H291 . 109.7 no
N7 . C29 . H292 . 110.0 no
H291 . C29 . H292 . 109.3 no
N7 . C29 . H293 . 108.8 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.5 no
N7 . C30 . H301 . 107.6 no
N7 . C30 . H302 . 108.4 no
H301 . C30 . H302 . 110.4 no
N7 . C30 . H303 . 109.7 no
H301 . C30 . H303 . 110.6 no
H302 . C30 . H303 . 110.1 no
N8 . C31 . O9 . 126.7(19) yes
N8 . C31 . H311 . 117.6 no
O9 . C31 . H311 . 115.6 no
N8 . C32 . H321 . 107.7 no
N8 . C32 . H322 . 110.4 no
H321 . C32 . H322 . 109.5 no
N8 . C32 . H323 . 110.6 no
H321 . C32 . H323 . 109.3 no
H322 . C32 . H323 . 109.4 no
N8 . C33 . H331 . 110.0 no
N8 . C33 . H332 . 110.7 no
H331 . C33 . H332 . 108.7 no
N8 . C33 . H333 . 108.4 no
H331 . C33 . H333 . 109.5 no
H332 . C33 . H333 . 109.5 no
N9 . C34 . O10 . 128.7(18) yes
N9 . C34 . H341 . 115.4 no
O10 . C34 . H341 . 115.9 no
N9 . C35 . H351 . 108.7 no
N9 . C35 . H352 . 110.7 no
H351 . C35 . H352 . 109.5 no
N9 . C35 . H353 . 109.1 no
H351 . C35 . H353 . 109.5 no
H352 . C35 . H353 . 109.5 no
N9 . C36 . H361 . 111.9 no
N9 . C36 . H362 . 108.1 no
H361 . C36 . H362 . 109.2 no
N9 . C36 . H363 . 109.6 no
H361 . C36 . H363 . 109.2 no
H362 . C36 . H363 . 109.0 no
N10 . C37 . O11 . 116.9(16) yes
N10 . C37 . H371 . 120.5 no
O11 . C37 . H371 . 122.6 no
N10 . C38 . H381 . 110.7 no
N10 . C38 . H382 . 107.6 no
H381 . C38 . H382 . 109.4 no
N10 . C38 . H383 . 109.8 no
H381 . C38 . H383 . 109.3 no
H382 . C38 . H383 . 109.9 no
N10 . C39 . H391 . 109.1 no
N10 . C39 . H392 . 111.4 no
H391 . C39 . H392 . 108.7 no
N10 . C39 . H393 . 108.2 no
H391 . C39 . H393 . 109.8 no
H392 . C39 . H393 . 109.6 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N1 . H11 . O10 2_555 165 0.85 2.25 3.082(16) yes
N1 . H12 . O5 2_545 167 0.86 2.20 3.039(16) yes
N3 . H31 . C35 2_656 165 0.86 2.51 3.346(16) yes
N3 . H32 . C39 1_545 138 0.86 2.39 3.080(16) yes
C6 . H61 . O5 . 164 0.93 2.48 3.385(6) yes
C20 . H202 . N5 2_655 141 0.97 2.01 2.831(16) yes
C20 . H202 . C22 2_655 136 0.97 2.43 3.197(16) yes
C20 . H202 . C24 2_655 154 0.97 2.00 2.906(16) yes
C21 . H213 . N1 1_665 162 0.96 2.52 3.447(16) yes
C22 . H221 . O7 . 125 0.92 2.37 2.996(16) yes
C24 . H241 . O11 2_555 133 0.96 2.51 3.241(16) yes
C19 . H251 . O2 2_555 128 1.07 2.25 3.022(16) yes
C27 . H271 . C29 . 162 0.96 2.59 3.513(16) yes
C28 . H281 . O11 2_555 150 0.93 2.31 3.151(16) yes
C29 . H291 . N4 2_655 152 0.97 2.57 3.461(16) yes
C35 . H352 . O6 . 163 0.95 2.35 3.274(16) yes
C35 . H353 . N3 2_656 141 0.95 2.56 3.346(16) yes
N10 . H361 . N9 . 121 1.01 2.04 2.702(16) yes
N10 . H361 . C35 . 145 1.01 2.56 3.436(16) yes
C38 . H361 . C37 . 134 0.81 1.71 2.346(16) yes
C36 . H362 . C39 . 138 0.96 1.26 2.080(16) yes
C36 . H363 . O2 2_555 135 0.96 2.51 3.262(16) yes
C37 . H371 . O4 . 152 0.93 2.37 3.218(16) yes
C38 . H383 . N9 . 157 0.96 1.13 2.052(16) yes
C38 . H383 . C34 . 150 0.96 2.41 3.280(16) yes
C38 . H383 . C35 . 132 0.96 1.43 2.191(16) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_I_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2312509'
loop_
_audit_author_name
_audit_author_address
'Antonios Hatzidimitriou'
;Aristotle University of Thessaloniki
Greece
;
_audit_update_record             
;
2023-12-06 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   12.018(3)
_cell_length_b                   12.3018(14)
_cell_length_c                   13.2497(18)
_cell_angle_alpha                104.019(9)
_cell_angle_beta                 99.232(14)
_cell_angle_gamma                100.251(13)
_cell_volume                     1827.2(6)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Yb -0.3850 5.5486 28.6641 1.9889 15.4345 0.2571 15.3087 10.6647 2.9896 100.4170
7.5667 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            1

# Given Formula = C60 H60 N12 O12 Yb6 
# Dc =      1.98 Fooo =   1020.00 Mu =     76.60 M =   2179.45
# Found Formula = C57 H67 N10 O19 Yb2 
# Dc =      1.40 FOOO =    771.00 Mu =     26.11 M =   1542.29

_chemical_formula_sum            'C57 H67 N10 O19 Yb2'
_chemical_formula_moiety         'C57 H67 N10 O19 Yb2'
_chemical_compound_source        ?
_chemical_formula_weight         1542.29


_cell_measurement_reflns_used    227
_cell_measurement_theta_min      10
_cell_measurement_theta_max      20
_cell_measurement_temperature    130

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_max          0.140

_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             771
_exptl_absorpt_coefficient_mu    2.611

# Sheldrick geometric approximatio 0.85 0.88 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.88
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      130
_diffrn_reflns_number            22108
_reflns_number_total             6712
_diffrn_reflns_av_R_equivalents  0.046
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 6712 
# Theoretical number of reflections is about 14125 


_diffrn_reflns_theta_min         1.621
_diffrn_reflns_theta_max         25.842
_diffrn_measured_fraction_theta_max 0.950

_diffrn_reflns_theta_full        25.067
_diffrn_measured_fraction_theta_full 0.965


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              -14
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              16

_oxford_diffrn_Wilson_B_factor   1.48
_oxford_diffrn_Wilson_scale      127.94

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.07
_refine_diff_density_max         1.65


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         5030
_refine_ls_number_restraints     24
_refine_ls_number_parameters     393
_oxford_refine_ls_R_factor_ref   0.0326
_refine_ls_wR_factor_ref         0.0795
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_shift/su_max          0.0012139
_refine_ls_shift/su_mean         0.0000278


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        6686
_refine_ls_R_factor_all          0.0556
_refine_ls_wR_factor_all         0.0823

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5030
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_gt          0.0795

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 17.2 0.357 15.9 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Yb1 Yb 0.67134(2) 0.50285(2) 1.041556(18) 0.0200 1.0000 Uani . . . . . .
O1 O 0.5771(3) 0.5292(3) 1.1805(3) 0.0265 1.0000 Uani . . . . . .
O2 O 0.3825(3) 0.4801(3) 1.1263(3) 0.0260 1.0000 Uani . . . . . .
O3 O 0.8181(3) 0.5729(3) 1.1994(3) 0.0295 1.0000 Uani . . . . . .
O4 O 0.7421(4) 0.3882(4) 1.1506(3) 0.0341 1.0000 Uani . . . . . .
O5 O 0.6798(3) 0.6966(3) 1.0791(3) 0.0257 1.0000 Uani . . . . . .
O6 O 0.4920(3) 0.6311(3) 1.0167(3) 0.0246 1.0000 Uani . . . . . .
O7 O 0.8432(4) 0.5822(4) 0.9960(3) 0.0334 1.0000 Uani . . . . . .
O8 O 0.7250(4) 0.3486(4) 0.9293(3) 0.0357 1.0000 Uani D . . . . .
O9 O 0.9188(17) 0.8542(17) 1.3606(9) 0.110(6) 0.5000 Uiso . . . . 6 .
O10 O 1.0409(13) 0.9318(8) 0.7674(12) 0.082(4) 0.5000 Uiso . . . . 3 .
O11 O 0.4187(17) 0.7682(14) 0.6945(16) 0.076(7) 0.2500 Uiso D . . . 2 .
O12 O 0.808(3) 0.871(2) 0.816(2) 0.104(11) 0.2500 Uiso . . . . 2 .
N1 N 0.2360(10) 0.4402(12) 1.4531(8) 0.0495 0.5000 Uani . . . . . .
N2 N 0.9318(12) 0.2421(10) 1.4515(10) 0.0551 0.5000 Uani . . . . . .
N3 N 0.7526(8) 1.1173(8) 1.1008(8) 0.0332 0.5000 Uani . . . . . .
N4 N 0.9944(10) 0.7298(10) 1.0104(10) 0.040(2) 0.5000 Uiso . . . . 5 .
N5 N 0.7992(12) 0.2509(12) 0.7949(11) 0.051(3) 0.5000 Uiso . . . . 8 .
N6 N 0.9577(11) 0.7387(10) 0.9691(10) 0.042(3) 0.5000 Uiso . . . . 4 .
N7 N 0.7455(11) 0.2687(11) 0.7605(10) 0.047(3) 0.5000 Uiso . . . . 7 .
N8 N 0.7374(17) 0.8750(17) 1.3577(10) 0.088(5) 0.5000 Uiso . . . . 6 .
N9 N 0.8510(14) 0.8577(9) 0.7604(12) 0.0781 0.5000 Uiso D . . . 3 .
N10 N 0.6126 0.8097 0.7695 0.0706 0.5000 Uiso D . . . 2 .
C1 C 0.4757(5) 0.5025(5) 1.1943(4) 0.0298 1.0000 Uani . . . . . .
C2 C 0.4672(5) 0.4988(5) 1.3051(4) 0.0316 1.0000 Uani . . . . . .
C3 C 0.3577(6) 0.4747(6) 1.3300(5) 0.0405 1.0000 Uani . . . . . .
C4 C 0.3474(5) 0.4677(6) 1.4304(4) 0.0343 1.0000 Uani . . . . . .
C5 C 0.5560(5) 0.5128(6) 1.4879(4) 0.0355 1.0000 Uani . . . . . .
C6 C 0.5640(6) 0.5185(6) 1.3859(4) 0.0371 1.0000 Uani . . . . . .
C7 C 0.8057(5) 0.4752(5) 1.2171(5) 0.0349 1.0000 Uani . . . . . .
C8 C 0.8740(6) 0.4667(5) 1.3186(5) 0.0361 1.0000 Uani . . . . . .
C9 C 0.8727(7) 0.3573(6) 1.3385(6) 0.0484 1.0000 Uani . . . . . .
C10 C 0.9327(6) 0.3473(6) 1.4306(5) 0.0433 1.0000 Uani . . . . . .
C11 C 1.0015(6) 0.5537(6) 1.4894(5) 0.0397 1.0000 Uani . . . . . .
C12 C 0.9401(6) 0.5624(6) 1.3932(5) 0.0378 1.0000 Uani . . . . . .
C13 C 0.5835(5) 0.7129(5) 1.0477(4) 0.0280 1.0000 Uani . . . . . .
C14 C 0.5678(5) 0.8293(5) 1.0393(5) 0.0290 1.0000 Uani . . . . . .
C15 C 0.6650(5) 0.9221(5) 1.0739(5) 0.0324 1.0000 Uani . . . . . .
C16 C 0.6540(5) 1.0279(5) 1.0625(5) 0.0321 1.0000 Uani . . . . . .
C17 C 0.4489(5) 0.9520(5) 0.9824(5) 0.0331 1.0000 Uani . . . . . .
C18 C 0.4643(5) 0.8456(5) 0.9938(4) 0.0299 1.0000 Uani . . . . . .
C19 C 0.9090(15) 0.6773(15) 1.0443(15) 0.039(5) 0.5000 Uiso . . . . 5 .
C20 C 1.0267(13) 0.6709(13) 0.9157(12) 0.043(3) 0.5000 Uiso . . . . 5 .
C21 C 1.0729(13) 0.8398(13) 1.0620(12) 0.050(3) 0.5000 Uiso . . . . 5 .
C22 C 0.7918(14) 0.3440(17) 0.8648(13) 0.050(5) 0.5000 Uiso D . . . 8 .
C23 C 0.7368(14) 0.1349(14) 0.7854(13) 0.051(4) 0.5000 Uiso . . . . 8 .
C24 C 0.8797(16) 0.2703(16) 0.7256(15) 0.063(4) 0.5000 Uiso . . . . 8 .
C25 C 0.8911(14) 0.6848(14) 1.0229(14) 0.033(4) 0.5000 Uiso . . . . 4 .
C26 C 1.0062(12) 0.8606(12) 1.0236(11) 0.042(3) 0.5000 Uiso . . . . 4 .
C27 C 0.9834(13) 0.6735(12) 0.8716(12) 0.043(3) 0.5000 Uiso . . . . 4 .
C28 C 0.7634(13) 0.3524(13) 0.8478(8) 0.033(3) 0.5000 Uiso D . . . 7 .
C29 C 0.6723(13) 0.1568(12) 0.7509(11) 0.045(3) 0.5000 Uiso . . . . 7 .
C30 C 0.7963(13) 0.2794(13) 0.6684(12) 0.049(3) 0.5000 Uiso . . . . 7 .
C31 C 0.814(2) 0.815(2) 1.3391(11) 0.0815 0.5000 Uiso . . . . 6 .
C32 C 0.762(2) 1.001(2) 1.4075(11) 0.096(7) 0.5000 Uiso . . . . 6 .
C33 C 0.6140(19) 0.8145(19) 1.3252(10) 0.081(6) 0.5000 Uiso . . . . 6 .
C34 C 0.9595(16) 0.8996(10) 0.810(2) 0.118(9) 0.5000 Uiso D . . . 3 .
C35 C 0.823(2) 0.8467(11) 0.6458(13) 0.096(7) 0.5000 Uiso D . . . 3 .
C36 C 0.759(2) 0.8211(12) 0.814(2) 0.111(9) 0.5000 Uiso D . . . 3 .
C37 C 0.5202(12) 0.8176(13) 0.6985(8) 0.086(6) 0.5000 Uiso D . . . 2 .
C38 C 0.605(3) 0.7312(11) 0.8373(11) 0.133(11) 0.5000 Uiso D . . . 2 .
C39 C 0.7140(12) 0.8698(10) 0.7566(15) 0.089(6) 0.5000 Uiso D . . . 2 .
H11 H 0.1751 0.4323 1.4055 0.0590 0.5000 Uiso R . . . . .
H12 H 0.2300 0.4422 1.5173 0.0590 0.5000 Uiso R . . . . .
H21 H 0.9651 0.2395 1.5129 0.0659 0.5000 Uiso R . . . . .
H22 H 0.9129 0.1800 1.4001 0.0660 0.5000 Uiso R . . . . .
H31 H 0.2920 0.4637 1.2779 0.0488 1.0000 Uiso R . . . . .
H32 H 0.8035 1.1178 1.1542 0.0400 0.5000 Uiso R . . . . .
H61 H 0.6368 0.5374 1.3711 0.0452 1.0000 Uiso R . . . . .
H91 H 0.8291 0.2907 1.2869 0.0583 1.0000 Uiso R . . . . .
H121 H 0.9456 0.6344 1.3802 0.0449 1.0000 Uiso R . . . . .
H151 H 0.7369 0.9115 1.1042 0.0392 1.0000 Uiso R . . . . .
H181 H 0.4022 0.7830 0.9691 0.0361 1.0000 Uiso R . . . . .
H191 H 0.8953 0.7153 1.1097 0.0440 0.5000 Uiso R . . . 5 .
H201 H 0.9745 0.5972 0.8835 0.0649 0.5000 Uiso R . . . 5 .
H202 H 1.1033 0.6591 0.9337 0.0649 0.5000 Uiso R . . . 5 .
H203 H 1.0255 0.7156 0.8657 0.0650 0.5000 Uiso R . . . 5 .
H211 H 1.0748 0.8858 1.0131 0.0749 0.5000 Uiso R . . . 5 .
H212 H 1.1491 0.8284 1.0841 0.0749 0.5000 Uiso R . . . 5 .
H213 H 1.0475 0.8783 1.1233 0.0750 0.5000 Uiso R . . . 5 .
H221 H 0.8398 0.4130 0.8660 0.0601 0.5000 Uiso R . . . 8 .
H231 H 0.7914 0.0888 0.7988 0.0769 0.5000 Uiso R . . . 8 .
H232 H 0.6879 0.1373 0.8362 0.0769 0.5000 Uiso R . . . 8 .
H233 H 0.6903 0.1012 0.7148 0.0770 0.5000 Uiso R . . . 8 .
H241 H 0.9192 0.3500 0.7478 0.0940 0.5000 Uiso R . . . 8 .
H242 H 0.9345 0.2232 0.7313 0.0940 0.5000 Uiso R . . . 8 .
H243 H 0.8375 0.2500 0.6536 0.0940 0.5000 Uiso R . . . 8 .
H251 H 0.8790 0.7301 1.0861 0.0421 0.5000 Uiso R . . . 4 .
H261 H 1.0451 0.8689 1.0954 0.0630 0.5000 Uiso R . . . 4 .
H262 H 1.0601 0.8913 0.9861 0.0630 0.5000 Uiso R . . . 4 .
H263 H 0.9450 0.9010 1.0250 0.0631 0.5000 Uiso R . . . 4 .
H271 H 0.9126 0.6361 0.8204 0.0649 0.5000 Uiso R . . . 4 .
H272 H 1.0237 0.6163 0.8865 0.0649 0.5000 Uiso R . . . 4 .
H273 H 1.0311 0.7244 0.8430 0.0650 0.5000 Uiso R . . . 4 .
H281 H 0.8094 0.4223 0.8489 0.0409 0.5000 Uiso R . . . 7 .
H291 H 0.6513 0.1563 0.8179 0.0670 0.5000 Uiso R . . . 7 .
H292 H 0.6034 0.1425 0.6969 0.0669 0.5000 Uiso R . . . 7 .
H293 H 0.7138 0.0978 0.7315 0.0669 0.5000 Uiso R . . . 7 .
H301 H 0.8407 0.3565 0.6827 0.0741 0.5000 Uiso R . . . 7 .
H302 H 0.8456 0.2263 0.6571 0.0739 0.5000 Uiso R . . . 7 .
H303 H 0.7352 0.2622 0.6066 0.0739 0.5000 Uiso R . . . 7 .
H311 H 0.7874 0.7361 1.3076 0.0981 0.5000 Uiso R . . . 6 .
H321 H 0.8438 1.0314 1.4239 0.1420 0.5000 Uiso R . . . 6 .
H322 H 0.7328 1.0149 1.4719 0.1420 0.5000 Uiso R . . . 6 .
H323 H 0.7243 1.0366 1.3593 0.1419 0.5000 Uiso R . . . 6 .
H331 H 0.6074 0.7357 1.2879 0.1220 0.5000 Uiso R . . . 6 .
H332 H 0.5818 0.8179 1.3873 0.1220 0.5000 Uiso R . . . 6 .
H333 H 0.5727 0.8506 1.2798 0.1219 0.5000 Uiso R . . . 6 .
H341 H 0.9775 0.9064 0.8830 0.1410 0.5000 Uiso R . . . 3 .
H351 H 0.7418 0.8430 0.6238 0.1429 0.5000 Uiso R . . . 3 .
H352 H 0.8677 0.9121 0.6316 0.1430 0.5000 Uiso R . . . 3 .
H353 H 0.8414 0.7776 0.6076 0.1430 0.5000 Uiso R . . . 3 .
H371 H 0.5328 0.8588 0.6495 0.1041 0.2500 Uiso R . . . 2 .
H381 H 0.5256 0.7006 0.8362 0.1940 0.5000 Uiso R . . . 2 .
H382 H 0.6403 0.6691 0.8096 0.1940 0.5000 Uiso R . . . 2 .
H383 H 0.6463 0.7712 0.9092 0.1941 0.5000 Uiso R . . . 2 .
H391 H 0.7148 0.9059 0.7024 0.1091 0.2500 Uiso R . . . 2 .
H392 H 0.7494 1.1844 1.0944 0.0401 0.5000 Uiso R . . . . .
H361 H 0.6869 0.7930 0.7646 0.1304 0.5000 Uiso R . . . 3 .
H362 H 0.7542 0.8852 0.8690 0.1304 0.5000 Uiso R . . . 3 .
H363 H 0.7768 0.7621 0.8446 0.1304 0.5000 Uiso R . . . 3 .
H372 H 0.5438 0.8729 0.6626 0.1018 0.2500 Uiso R . . . 2 .
H373 H 0.4627 0.8395 0.7356 0.1018 0.2500 Uiso R . . . 2 .
H374 H 0.4893 0.7445 0.6481 0.1018 0.2500 Uiso R . . . 2 .
H393 H 0.6993 0.9149 0.7091 0.1046 0.2500 Uiso R . . . 2 .
H394 H 0.7568 0.9186 0.8238 0.1046 0.2500 Uiso R . . . 2 .
H395 H 0.7573 0.8166 0.7285 0.1046 0.2500 Uiso R . . . 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.15268(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Yb1 . O2 2_667 2.285(3) yes
Yb1 . O6 2_667 2.216(4) yes
Yb1 . O1 . 2.299(4) yes
Yb1 . O3 . 2.373(4) yes
Yb1 . O4 . 2.413(4) yes
Yb1 . O5 . 2.294(4) yes
Yb1 . O6 . 2.912(4) yes
Yb1 . O7 . 2.355(4) yes
Yb1 . O8 . 2.368(4) yes
O1 . C1 . 1.259(7) yes
O2 . C1 . 1.260(7) yes
O3 . C7 . 1.268(7) yes
O4 . C7 . 1.242(8) yes
O5 . C13 . 1.233(7) yes
O6 . C13 . 1.285(7) yes
O7 . C25 . 1.229(16) yes
O8 . C28 . 1.248(5) yes
O9 . C31 . 1.23(3) yes
O10 . C34 . 1.26(3) yes
O11 . C37 . 1.249(5) yes
O12 . C39 . 1.26(4) yes
N1 . C4 . 1.419(13) yes
N1 . H11 . 0.861 no
N1 . H12 . 0.860 no
N2 . C10 . 1.386(13) yes
N2 . H21 . 0.858 no
N2 . H22 . 0.858 no
N3 . C16 . 1.394(11) yes
N3 . H32 . 0.856 no
N3 . H392 . 0.857 no
N4 . C19 . 1.31(2) yes
N4 . C20 . 1.438(18) yes
N4 . C21 . 1.442(19) yes
N5 . C22 . 1.31(2) yes
N5 . C23 . 1.45(2) yes
N5 . C24 . 1.46(2) yes
N6 . C25 . 1.35(2) yes
N6 . C26 . 1.463(18) yes
N6 . C27 . 1.457(19) yes
N7 . C28 . 1.307(18) yes
N7 . C29 . 1.460(19) yes
N7 . C30 . 1.473(19) yes
N8 . C31 . 1.30(3) yes
N8 . C32 . 1.48(3) yes
N8 . C33 . 1.48(3) yes
N9 . C34 . 1.312(5) yes
N9 . C35 . 1.469(5) yes
N9 . C36 . 1.472(5) yes
N10 . C37 . 1.369(5) yes
N10 . C38 . 1.471(5) yes
N10 . C39 . 1.367(5) yes
C1 . C2 . 1.499(7) yes
C2 . C3 . 1.405(9) yes
C2 . C6 . 1.391(8) yes
C3 . C4 . 1.376(8) yes
C3 . H31 . 0.928 no
C4 . C5 2_668 1.397(8) yes
C5 . C5 2_668 1.431(13) yes
C5 . C6 . 1.387(8) yes
C6 . H61 . 0.928 no
C7 . C8 . 1.495(8) yes
C8 . C9 . 1.430(9) yes
C8 . C12 . 1.358(9) yes
C9 . C10 . 1.359(9) yes
C9 . H91 . 0.935 no
C10 . C11 2_768 1.413(9) yes
C11 . C11 2_768 1.412(13) yes
C11 . C12 . 1.404(9) yes
C12 . H121 . 0.936 no
C13 . C14 . 1.504(7) yes
C14 . C15 . 1.406(8) yes
C14 . C18 . 1.363(8) yes
C15 . C16 . 1.373(7) yes
C15 . H151 . 0.937 no
C16 . C17 2_677 1.375(8) yes
C17 . C17 2_677 1.467(12) yes
C17 . C18 . 1.394(8) yes
C18 . H181 . 0.924 no
C19 . H191 . 0.935 no
C20 . H201 . 0.960 no
C20 . H202 . 0.958 no
C20 . H203 . 0.958 no
C21 . H211 . 0.959 no
C21 . H212 . 0.960 no
C21 . H213 . 0.960 no
C22 . H221 . 0.932 no
C23 . H231 . 0.963 no
C23 . H232 . 0.961 no
C23 . H233 . 0.959 no
C24 . H241 . 0.961 no
C24 . H242 . 0.957 no
C24 . H243 . 0.957 no
C25 . H251 . 0.935 no
C26 . H261 . 0.963 no
C26 . H262 . 0.957 no
C26 . H263 . 0.959 no
C27 . H271 . 0.959 no
C27 . H272 . 0.962 no
C27 . H273 . 0.959 no
C28 . H281 . 0.931 no
C29 . H291 . 0.963 no
C29 . H292 . 0.962 no
C29 . H293 . 0.960 no
C30 . H301 . 0.959 no
C30 . H302 . 0.960 no
C30 . H303 . 0.960 no
C31 . H311 . 0.928 no
C32 . H321 . 0.961 no
C32 . H322 . 0.961 no
C32 . H323 . 0.962 no
C33 . H331 . 0.958 no
C33 . H332 . 0.959 no
C33 . H333 . 0.958 no
C34 . H341 . 0.933 no
C35 . H351 . 0.963 no
C35 . H352 . 0.961 no
C35 . H353 . 0.961 no
C36 . H361 . 0.950 no
C36 . H362 . 0.950 no
C36 . H363 . 0.950 no
C37 . H371 . 0.931 no
C37 . H372 . 0.950 no
C37 . H373 . 0.950 no
C37 . H374 . 0.950 no
C38 . H381 . 0.963 no
C38 . H382 . 0.960 no
C38 . H383 . 0.963 no
C39 . H391 . 0.931 no
C39 . H393 . 0.950 no
C39 . H394 . 0.950 no
C39 . H395 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 2_667 Yb1 . O6 2_667 79.81(13) yes
O2 2_667 Yb1 . O1 . 129.56(13) yes
O6 2_667 Yb1 . O1 . 75.42(13) yes
O2 2_667 Yb1 . O3 . 143.78(13) yes
O6 2_667 Yb1 . O3 . 136.36(13) yes
O1 . Yb1 . O3 . 73.88(13) yes
O2 2_667 Yb1 . O4 . 147.18(14) yes
O6 2_667 Yb1 . O4 . 88.16(13) yes
O1 . Yb1 . O4 . 75.04(14) yes
O3 . Yb1 . O4 . 54.35(14) yes
O2 2_667 Yb1 . O5 . 79.61(13) yes
O6 2_667 Yb1 . O5 . 123.91(13) yes
O1 . Yb1 . O5 . 79.00(14) yes
O3 . Yb1 . O5 . 79.16(13) yes
O4 . Yb1 . O5 . 131.25(13) yes
O2 2_667 Yb1 . O6 . 65.27(12) yes
O6 2_667 Yb1 . O6 . 75.69(13) yes
O1 . Yb1 . O6 . 66.34(12) yes
O3 . Yb1 . O6 . 117.68(12) yes
O4 . Yb1 . O6 . 140.70(13) yes
O2 2_667 Yb1 . O7 . 74.10(14) yes
O6 2_667 Yb1 . O7 . 144.36(14) yes
O1 . Yb1 . O7 . 140.21(14) yes
O3 . Yb1 . O7 . 72.19(14) yes
O4 . Yb1 . O7 . 100.78(14) yes
O2 2_667 Yb1 . O8 . 75.24(13) yes
O6 2_667 Yb1 . O8 . 76.79(14) yes
O1 . Yb1 . O8 . 137.31(14) yes
O3 . Yb1 . O8 . 106.92(14) yes
O4 . Yb1 . O8 . 72.30(14) yes
O5 . Yb1 . O6 . 48.31(12) yes
O5 . Yb1 . O7 . 74.80(14) yes
O6 . Yb1 . O7 . 113.27(13) yes
O5 . Yb1 . O8 . 143.69(14) yes
O6 . Yb1 . O8 . 134.92(12) yes
O7 . Yb1 . O8 . 73.40(15) yes
Yb1 . O1 . C1 . 137.6(3) yes
Yb1 2_667 O2 . C1 . 136.4(3) yes
Yb1 . O3 . C7 . 92.6(3) yes
Yb1 . O4 . C7 . 91.4(3) yes
Yb1 . O5 . C13 . 109.8(3) yes
Yb1 . O6 . Yb1 2_667 104.31(13) yes
Yb1 . O6 . C13 . 78.9(3) yes
Yb1 2_667 O6 . C13 . 176.4(3) yes
Yb1 . O7 . C25 . 125.5(8) yes
Yb1 . O8 . C28 . 125.3(8) yes
C4 . N1 . H11 . 120.0 no
C4 . N1 . H12 . 119.5 no
H11 . N1 . H12 . 119.8 no
C10 . N2 . H21 . 120.0 no
C10 . N2 . H22 . 120.0 no
H21 . N2 . H22 . 118.3 no
C16 . N3 . H32 . 120.0 no
C16 . N3 . H392 . 119.7 no
H32 . N3 . H392 . 113.9 no
C19 . N4 . C20 . 119.6(13) yes
C19 . N4 . C21 . 128.4(13) yes
C20 . N4 . C21 . 111.7(11) yes
C22 . N5 . C23 . 124.8(13) yes
C22 . N5 . C24 . 114.9(13) yes
C23 . N5 . C24 . 120.2(13) yes
C25 . N6 . C26 . 113.3(12) yes
C25 . N6 . C27 . 120.2(12) yes
C26 . N6 . C27 . 126.2(11) yes
C28 . N7 . C29 . 120.0(12) yes
C28 . N7 . C30 . 123.6(12) yes
C29 . N7 . C30 . 116.4(12) yes
C31 . N8 . C32 . 126(2) yes
C31 . N8 . C33 . 118(2) yes
C32 . N8 . C33 . 116.1(19) yes
C34 . N9 . C35 . 117(2) yes
C34 . N9 . C36 . 123(2) yes
C35 . N9 . C36 . 119.9(20) yes
C37 . N10 . C38 . 124.1(17) yes
C37 . N10 . C39 . 110.9(14) yes
C38 . N10 . C39 . 124.2(18) yes
O2 . C1 . O1 . 127.4(5) yes
O2 . C1 . C2 . 117.5(5) yes
O1 . C1 . C2 . 115.1(5) yes
C1 . C2 . C3 . 119.6(5) yes
C1 . C2 . C6 . 122.7(5) yes
C3 . C2 . C6 . 117.7(5) yes
C2 . C3 . C4 . 120.9(6) yes
C2 . C3 . H31 . 119.1 no
C4 . C3 . H31 . 120.0 no
N1 . C4 . C5 2_668 118.1(6) yes
N1 . C4 . C3 . 120.0(6) yes
C5 2_668 C4 . C3 . 121.9(6) yes
C5 2_668 C5 . C4 2_668 117.7(6) yes
C5 2_668 C5 . C6 . 119.2(7) yes
C4 2_668 C5 . C6 . 123.1(6) yes
C2 . C6 . C5 . 122.6(6) yes
C2 . C6 . H61 . 118.5 no
C5 . C6 . H61 . 118.9 no
O3 . C7 . O4 . 121.1(5) yes
O3 . C7 . C8 . 118.0(5) yes
O4 . C7 . C8 . 120.8(5) yes
C7 . C8 . C9 . 120.7(6) yes
C7 . C8 . C12 . 120.8(6) yes
C9 . C8 . C12 . 118.5(6) yes
C8 . C9 . C10 . 121.9(6) yes
C8 . C9 . H91 . 119.3 no
C10 . C9 . H91 . 118.8 no
C11 2_768 C10 . N2 . 117.0(7) yes
C11 2_768 C10 . C9 . 120.3(6) yes
N2 . C10 . C9 . 122.7(8) yes
C10 2_768 C11 . C11 2_768 117.4(7) yes
C10 2_768 C11 . C12 . 121.1(6) yes
C11 2_768 C11 . C12 . 121.5(8) yes
C11 . C12 . C8 . 120.3(6) yes
C11 . C12 . H121 . 119.7 no
C8 . C12 . H121 . 119.9 no
O6 . C13 . O5 . 122.1(5) yes
O6 . C13 . C14 . 116.3(5) yes
O5 . C13 . C14 . 121.5(5) yes
C13 . C14 . C15 . 118.6(5) yes
C13 . C14 . C18 . 122.0(5) yes
C15 . C14 . C18 . 119.3(5) yes
C14 . C15 . C16 . 119.7(5) yes
C14 . C15 . H151 . 120.0 no
C16 . C15 . H151 . 120.3 no
N3 . C16 . C17 2_677 120.2(6) yes
N3 . C16 . C15 . 117.0(6) yes
C17 2_677 C16 . C15 . 122.7(5) yes
C17 2_677 C17 . C16 2_677 118.0(6) yes
C17 2_677 C17 . C18 . 117.4(6) yes
C16 2_677 C17 . C18 . 124.6(5) yes
C17 . C18 . C14 . 122.9(5) yes
C17 . C18 . H181 . 119.0 no
C14 . C18 . H181 . 118.1 no
N4 . C19 . O7 . 125.7(16) yes
N4 . C19 . H191 . 117.3 no
O7 . C19 . H191 . 117.0 no
N4 . C20 . H201 . 110.4 no
N4 . C20 . H202 . 109.5 no
H201 . C20 . H202 . 108.5 no
N4 . C20 . H203 . 110.2 no
H201 . C20 . H203 . 109.3 no
H202 . C20 . H203 . 108.9 no
N4 . C21 . H211 . 109.3 no
N4 . C21 . H212 . 109.4 no
H211 . C21 . H212 . 109.6 no
N4 . C21 . H213 . 109.7 no
H211 . C21 . H213 . 109.5 no
H212 . C21 . H213 . 109.2 no
N5 . C22 . O8 . 125.9(15) yes
N5 . C22 . H221 . 116.8 no
O8 . C22 . H221 . 117.2 no
N5 . C23 . H231 . 109.4 no
N5 . C23 . H232 . 109.6 no
H231 . C23 . H232 . 109.5 no
N5 . C23 . H233 . 109.7 no
H231 . C23 . H233 . 109.1 no
H232 . C23 . H233 . 109.4 no
N5 . C24 . H241 . 109.1 no
N5 . C24 . H242 . 108.9 no
H241 . C24 . H242 . 109.8 no
N5 . C24 . H243 . 109.3 no
H241 . C24 . H243 . 110.1 no
H242 . C24 . H243 . 109.6 no
N6 . C25 . O7 . 126.2(14) yes
N6 . C25 . H251 . 116.9 no
O7 . C25 . H251 . 116.9 no
N6 . C26 . H261 . 109.6 no
N6 . C26 . H262 . 109.1 no
H261 . C26 . H262 . 109.7 no
N6 . C26 . H263 . 109.3 no
H261 . C26 . H263 . 109.4 no
H262 . C26 . H263 . 109.6 no
N6 . C27 . H271 . 109.5 no
N6 . C27 . H272 . 109.7 no
H271 . C27 . H272 . 109.1 no
N6 . C27 . H273 . 109.7 no
H271 . C27 . H273 . 109.5 no
H272 . C27 . H273 . 109.2 no
N7 . C28 . O8 . 126.9(13) yes
N7 . C28 . H281 . 116.4 no
O8 . C28 . H281 . 116.7 no
N7 . C29 . H291 . 109.6 no
N7 . C29 . H292 . 109.6 no
H291 . C29 . H292 . 109.4 no
N7 . C29 . H293 . 109.5 no
H291 . C29 . H293 . 109.4 no
H292 . C29 . H293 . 109.4 no
N7 . C30 . H301 . 109.1 no
N7 . C30 . H302 . 108.9 no
H301 . C30 . H302 . 109.7 no
N7 . C30 . H303 . 109.1 no
H301 . C30 . H303 . 110.0 no
H302 . C30 . H303 . 109.9 no
N8 . C31 . O9 . 125(2) yes
N8 . C31 . H311 . 117.8 no
O9 . C31 . H311 . 117.6 no
N8 . C32 . H321 . 109.4 no
N8 . C32 . H322 . 109.3 no
H321 . C32 . H322 . 109.6 no
N8 . C32 . H323 . 109.6 no
H321 . C32 . H323 . 109.6 no
H322 . C32 . H323 . 109.4 no
N8 . C33 . H331 . 109.5 no
N8 . C33 . H332 . 109.3 no
H331 . C33 . H332 . 109.4 no
N8 . C33 . H333 . 109.7 no
H331 . C33 . H333 . 109.6 no
H332 . C33 . H333 . 109.3 no
N9 . C34 . O10 . 125(3) yes
N9 . C34 . H341 . 117.4 no
O10 . C34 . H341 . 117.7 no
N9 . C35 . H351 . 109.5 no
N9 . C35 . H352 . 109.4 no
H351 . C35 . H352 . 109.7 no
N9 . C35 . H353 . 109.0 no
H351 . C35 . H353 . 109.6 no
H352 . C35 . H353 . 109.7 no
N9 . C36 . H361 . 110.0 no
N9 . C36 . H362 . 109.0 no
H361 . C36 . H362 . 109.5 no
N9 . C36 . H363 . 109.4 no
H361 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 109.5 no
N10 . C37 . O11 . 122.4(19) yes
N10 . C37 . H371 . 119.5 no
O11 . C37 . H371 . 118.1 no
N10 . C37 . H372 . 110.4 no
O11 . C37 . H372 . 126.6 no
H371 . C37 . H372 . 13.3 no
N10 . C37 . H373 . 109.2 no
O11 . C37 . H373 . 47.4 no
H371 . C37 . H373 . 112.1 no
H372 . C37 . H373 . 109.5 no
N10 . C37 . H374 . 108.8 no
O11 . C37 . H374 . 62.1 no
H371 . C37 . H374 . 96.7 no
H372 . C37 . H374 . 109.5 no
H373 . C37 . H374 . 109.5 no
N10 . C38 . H381 . 109.8 no
N10 . C38 . H382 . 108.4 no
H381 . C38 . H382 . 109.1 no
N10 . C38 . H383 . 110.2 no
H381 . C38 . H383 . 110.0 no
H382 . C38 . H383 . 109.3 no
N10 . C39 . O12 . 119(3) yes
N10 . C39 . H391 . 120.9 no
O12 . C39 . H391 . 120.2 no
N10 . C39 . H393 . 110.7 no
O12 . C39 . H393 . 129.7 no
H391 . C39 . H393 . 15.2 no
N10 . C39 . H394 . 109.1 no
O12 . C39 . H394 . 46.7 no
H391 . C39 . H394 . 112.8 no
H393 . C39 . H394 . 109.5 no
N10 . C39 . H395 . 108.6 no
O12 . C39 . H395 . 63.1 no
H391 . C39 . H395 . 94.7 no
H393 . C39 . H395 . 109.5 no
H394 . C39 . H395 . 109.5 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N1 . H12 . C12 2_668 132 0.86 2.52 3.165(18) yes
N2 . H22 . O10 2_767 147 0.86 2.51 3.262(18) yes
N3 . H32 . O10 2_777 154 0.86 2.24 3.037(18) yes
C18 . H181 . O4 2_667 162 0.92 2.48 3.370(7) yes
C20 . H202 . O4 2_767 140 0.96 2.40 3.195(18) yes
C20 . H202 . O8 2_767 151 0.96 2.55 3.421(18) yes
C21 . H212 . N5 2_767 126 0.96 2.14 2.811(18) yes
C21 . H212 . C22 2_767 129 0.96 2.56 3.249(18) yes
C21 . H212 . C23 2_767 138 0.96 1.93 2.715(18) yes
C24 . H242 . O9 2_767 141 0.96 2.49 3.297(18) yes
C19 . H251 . O5 . 120 0.91 2.34 2.907(18) yes
C28 . H281 . O7 . 121 0.93 2.33 2.917(18) yes
C31 . H311 . O3 . 147 0.93 2.29 3.113(18) yes
C32 . H321 . N2 1_565 123 0.96 2.53 3.156(18) yes
C33 . H331 . O1 . 176 0.96 2.52 3.479(18) yes
C34 . H341 . N6 . 126 0.93 2.58 3.219(18) yes
C34 . H341 . C26 . 160 0.93 2.07 2.963(18) yes
C35 . H353 . N1 2_667 141 0.96 2.55 3.354(18) yes
C38 . H382 . C2 2_667 121 0.96 2.27 2.888(18) yes
C38 . H382 . C3 2_667 147 0.96 2.24 3.086(18) yes
C38 . H383 . C14 . 125 0.96 2.13 2.800(18) yes
C38 . H383 . C15 . 149 0.96 2.45 3.311(18) yes
N3 . H392 . O4 1_565 157 0.86 2.46 3.266(18) yes
N10 . H361 . O12 . 129 0.96 1.54 2.264(18) yes
N10 . H361 . N9 . 145 0.96 2.01 2.849(18) yes
N10 . H361 . C35 . 129 0.96 2.56 3.252(18) yes
C36 . H361 . N10 . 130 0.95 0.96 1.733(18) yes
C36 . H361 . C37 . 150 0.95 2.16 3.016(18) yes
C39 . H361 . C38 . 138 0.98 1.69 2.509(18) yes
N9 . H395 . N10 . 141 1.12 1.90 2.849(18) yes
C36 . H395 . C35 . 148 1.12 1.53 2.546(18) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_I_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2312508'
loop_
_audit_author_name
_audit_author_address
'Antonios Hatzidimitriou'
;Aristotle University of Thessaloniki
Greece
;
_audit_update_record             
;
2023-12-06 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   11.7875(14)
_cell_length_b                   12.2352(15)
_cell_length_c                   13.3056(14)
_cell_angle_alpha                103.963(3)
_cell_angle_beta                 99.129(3)
_cell_angle_gamma                100.537(4)
_cell_volume                     1789.0(4)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Er -0.2586 4.9576 27.6563 2.0736 16.4285 0.2235 14.9779 11.3604 2.9823 105.7030
5.9205 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C28 H31 Er1 N2 O9 
# Dc =      1.31 Fooo =    706.00 Mu =     23.89 M =    706.82
# Found Formula = C27 H31.50 Er1 N4.50 O9.75 
# Dc =      1.38 FOOO =    742.00 Mu =     23.96 M =    742.33

_chemical_formula_sum            'C27 H31.50 Er1 N4.50 O9.75'
_chemical_formula_moiety         'C27 H31.50 Er1 N4.50 O9.75'
_chemical_compound_source        ?
_chemical_formula_weight         742.33


_cell_measurement_reflns_used    238
_cell_measurement_theta_min      10
_cell_measurement_theta_max      20
_cell_measurement_temperature    135

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.030
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_max          0.110

_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             742
_exptl_absorpt_coefficient_mu    2.396

# Sheldrick geometric approximatio 0.89 0.93 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.93
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      135
_diffrn_reflns_number            27882
_reflns_number_total             6861
_diffrn_reflns_av_R_equivalents  0.032
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 6861 
# Theoretical number of reflections is about 13788 


_diffrn_reflns_theta_min         1.614
_diffrn_reflns_theta_max         25.814
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        25.814
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              -14
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              16

_oxford_diffrn_Wilson_B_factor   2.19
_oxford_diffrn_Wilson_scale      42.01

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.80
_refine_diff_density_max         1.46


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         5170
_refine_ls_number_restraints     9
_refine_ls_number_parameters     391
_oxford_refine_ls_R_factor_ref   0.0335
_refine_ls_wR_factor_ref         0.0819
_refine_ls_goodness_of_fit_ref   0.9997
_refine_ls_shift/su_max          0.0011803
_refine_ls_shift/su_mean         0.0000184


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        6851
_refine_ls_R_factor_all          0.0543
_refine_ls_wR_factor_all         0.0957

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5170
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_gt          0.0819

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 5.26 5.76 2.83 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Er1 Er 0.67202(2) 0.50292(2) 0.540803(18) 0.0291 1.0000 Uani . . . . . .
O1 O 0.6891(3) 0.7028(3) 0.5799(3) 0.0359 1.0000 Uani . . . . . .
O2 O 0.5010(3) 0.6303(3) 0.5160(3) 0.0319 1.0000 Uani . . . . . .
O3 O 0.8220(4) 0.5742(4) 0.7008(3) 0.0410 1.0000 Uani . . . . . .
O4 O 0.7438(4) 0.3897(4) 0.6514(3) 0.0446 1.0000 Uani . . . . . .
O5 O 0.5772(3) 0.5309(3) 0.6821(3) 0.0344 1.0000 Uani . . . . . .
O6 O 0.3809(3) 0.4842(3) 0.6310(3) 0.0352 1.0000 Uani . . . . . .
O7 O 0.8507(4) 0.5768(4) 0.4942(3) 0.0455 1.0000 Uani . U . . . .
O8 O 0.7230(4) 0.3427(4) 0.4298(3) 0.0433 1.0000 Uani . . . . . .
O9 O 0.0855(18) 0.149(2) 0.1516(19) 0.169(8) 0.5000 Uiso D . . . . .
O10 O 0.809(2) -0.140(2) 0.310(2) 0.189(10) 0.5000 Uiso D . . . 3 .
O11 O 1.0380(14) -0.0647(12) 0.2618(12) 0.104(4) 0.5000 Uiso . . . . . .
O12 O 0.521(3) 0.051(3) -0.007(3) 0.131(12) 0.2500 Uiso . . . . 3 .
N1 N 0.2517(8) 0.8774(8) 0.3912(9) 0.0457 0.5000 Uani . . . . . .
N2 N 1.0744(13) 0.7601(10) 1.0544(10) 0.0744 0.5000 Uani . . . . . .
N3 N 0.7662(9) 0.5627(12) 1.0517(8) 0.0573 0.5000 Uani . . . . . .
N4 N 0.9765(6) 0.7335(6) 0.4853(6) 0.0712 1.0000 Uani . . . . . .
N5 N 0.7622(7) 0.2539(7) 0.2746(6) 0.0810 1.0000 Uani . . . . . .
N6 N 0.2821(13) 0.1314(15) 0.1409(15) 0.102(5) 0.5000 Uiso D . . . . .
N7 N 0.6370(14) -0.1740(16) 0.2193(14) 0.098(5) 0.5000 Uiso D . . . . .
C1 C 0.5885(5) 0.7142(4) 0.5465(4) 0.0309 1.0000 Uani . . . . . .
C2 C 0.5734(5) 0.8311(4) 0.5393(4) 0.0320 1.0000 Uani . . . . . .
C3 C 0.4659(5) 0.8442(5) 0.4915(4) 0.0337 1.0000 Uani . . . . . .
C4 C 0.4547(5) 0.9564(5) 0.4829(4) 0.0311 1.0000 Uani . . . . . .
C5 C 0.3441(5) 0.9663(5) 0.4293(5) 0.0422 1.0000 Uani . . . . . .
C6 C 0.3319(5) 1.0740(5) 0.4208(5) 0.0398 1.0000 Uani . . . . . .
C7 C 0.8093(5) 0.4770(5) 0.7165(4) 0.0379 1.0000 Uani . . . . . .
C8 C 0.8748(6) 0.4651(6) 0.8191(5) 0.0441 1.0000 Uani . . . . . .
C9 C 0.9415(6) 0.5618(5) 0.8937(5) 0.0447 1.0000 Uani . . . . . .
C10 C 1.0045(6) 0.5539(5) 0.9910(5) 0.0457 1.0000 Uani . . . . . .
C11 C 1.0722(7) 0.6530(6) 1.0685(6) 0.0602 1.0000 Uani . . . . . .
C12 C 1.1323(7) 0.6421(6) 1.1619(5) 0.0577 1.0000 Uani . . . . . .
C13 C 0.4761(5) 0.5060(5) 0.6984(4) 0.0338 1.0000 Uani . . . . . .
C14 C 0.4645(5) 0.5003(5) 0.8079(4) 0.0362 1.0000 Uani . . . . . .
C15 C 0.5644(5) 0.5185(5) 0.8842(4) 0.0404 1.0000 Uani . . . . . .
C16 C 0.5553(5) 0.5115(6) 0.9872(4) 0.0398 1.0000 Uani . . . . . .
C17 C 0.6581(5) 0.5295(7) 1.0678(4) 0.0486 1.0000 Uani . . . . . .
C18 C 0.6459(5) 0.5232(6) 1.1674(4) 0.0450 1.0000 Uani . . . . . .
C19 C 0.9085(7) 0.6761(7) 0.5351(6) 0.0582 1.0000 Uani . U . . . .
C20 C 0.9992(10) 0.6749(9) 0.3878(8) 0.0936 1.0000 Uani . . . . . .
C21 C 1.0484(10) 0.8488(9) 0.5423(10) 0.1063 1.0000 Uani . . . . . .
C22 C 0.7732(8) 0.3415(7) 0.3551(7) 0.0648 1.0000 Uani . . . . . .
C23 C 0.6996(10) 0.1373(9) 0.2752(9) 0.1038 1.0000 Uani . . . . . .
C24 C 0.8210(12) 0.2602(10) 0.1881(9) 0.1174 1.0000 Uani . . . . . .
C25 C 0.1915(18) 0.179(2) 0.147(2) 0.117(8) 0.5000 Uiso D . . . . .
C26 C 0.262(3) 0.0060(16) 0.095(2) 0.138(10) 0.5000 Uiso D . . . . .
C27 C 0.4051(14) 0.1915(16) 0.1830(15) 0.083(5) 0.5000 Uiso D . . . . .
C28 C 0.701(2) -0.165(3) 0.3116(18) 0.136(10) 0.5000 Uiso D . . . . .
C29 C 0.711(2) -0.165(2) 0.141(2) 0.136(10) 0.5000 Uiso D . . . . .
C30 C 0.5085(14) -0.1956(19) 0.1971(17) 0.097(6) 0.5000 Uiso D . . . . .
H11 H 0.1855 0.8857 0.3622 0.0611 0.5000 Uiso R . . . . .
H12 H 0.2571 0.8106 0.3958 0.0611 0.5000 Uiso R . . . . .
H21 H 1.1124 0.8206 1.1028 0.1035 0.5000 Uiso R . . . . .
H22 H 1.0301 0.7659 0.9984 0.0751 0.5000 Uiso R . . . . .
H31 H 0.4015 0.7812 0.4666 0.0400 1.0000 Uiso R . . . . .
H32 H 0.7764 0.5676 0.9911 0.0846 0.5000 Uiso R . . . . .
H61 H 0.2592 1.0823 0.3888 0.0450 1.0000 Uiso R . . . . .
H91 H 0.9463 0.6339 0.8813 0.0529 1.0000 Uiso R . . . . .
H111 H 0.9749 -0.0872 0.2773 0.1306 0.5000 Uiso R . . . . .
H112 H 1.0953 -0.0788 0.2956 0.1306 0.5000 Uiso R . . . . .
H121 H 1.1787 0.7090 1.2132 0.0651 1.0000 Uiso R . . . . .
H122 H 0.4415 0.0434 -0.0235 0.1500 0.2500 Uiso R . . . 3 .
H151 H 0.6382 0.5350 0.8680 0.0469 1.0000 Uiso R . . . . .
H181 H 0.7135 0.5356 1.2189 0.0510 1.0000 Uiso R . . . . .
H191 H 0.9042 0.7129 0.6042 0.0724 1.0000 Uiso R . . . . .
H201 H 1.0819 0.7031 0.3887 0.1231 1.0000 Uiso R . . . . .
H202 H 0.9816 0.5926 0.3801 0.1232 1.0000 Uiso R . . . . .
H203 H 0.9510 0.6923 0.3304 0.1232 1.0000 Uiso R . . . . .
H211 H 1.1311 0.8464 0.5489 0.1362 1.0000 Uiso R . . . . .
H212 H 1.0312 0.9023 0.5023 0.1361 1.0000 Uiso R . . . . .
H213 H 1.0308 0.8724 0.6118 0.1362 1.0000 Uiso R . . . . .
H221 H 0.8242 0.4101 0.3557 0.0653 1.0000 Uiso R . . . . .
H231 H 0.7003 0.1364 0.3467 0.1213 1.0000 Uiso R . . . . .
H232 H 0.6204 0.1219 0.2365 0.1281 1.0000 Uiso R . . . . .
H233 H 0.7393 0.0822 0.2423 0.1213 1.0000 Uiso R . . . . .
H241 H 0.9046 0.2802 0.2180 0.1273 1.0000 Uiso R . . . . .
H242 H 0.7987 0.1862 0.1345 0.1271 1.0000 Uiso R . . . . .
H243 H 0.7982 0.3195 0.1582 0.1272 1.0000 Uiso R . . . . .
H251 H 0.2193 0.2585 0.1759 0.1321 0.5000 Uiso R . . . . .
H261 H 0.2799 -0.0320 0.1487 0.1759 0.5000 Uiso R . . . . .
H262 H 0.1801 -0.0220 0.0605 0.1759 0.5000 Uiso R . . . . .
H263 H 0.3100 -0.0101 0.0437 0.1760 0.5000 Uiso R . . . . .
H271 H 0.4502 0.1598 0.1338 0.1270 0.5000 Uiso R . . . . .
H272 H 0.4353 0.1833 0.2511 0.1271 0.5000 Uiso R . . . . .
H273 H 0.4097 0.2713 0.1869 0.1271 0.5000 Uiso R . . . . .
H281 H 0.6693 -0.1698 0.3702 0.1371 0.5000 Uiso R . . . . .
H291 H 0.6940 -0.1053 0.1099 0.1720 0.5000 Uiso R . . . . .
H292 H 0.7944 -0.1463 0.1736 0.1718 0.5000 Uiso R . . . . .
H293 H 0.6929 -0.2368 0.0873 0.1721 0.5000 Uiso R . . . . .
H301 H 0.4848 -0.1353 0.2434 0.1341 0.5000 Uiso R . . . . .
H302 H 0.4798 -0.1968 0.1250 0.1340 0.5000 Uiso R . . . . .
H303 H 0.4757 -0.2681 0.2084 0.1340 0.5000 Uiso R . . . . .
H304 H 0.5281 0.0295 -0.0760 0.1500 0.2500 Uiso R . . . 3 .
H305 H 0.8266 0.5802 1.1016 0.0846 0.5000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.15763(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Er1 . O6 2_666 2.323(3) yes
Er1 . O2 2_666 2.256(4) yes
Er1 . O1 . 2.338(4) yes
Er1 . O2 . 2.791(4) yes
Er1 . O3 . 2.401(4) yes
Er1 . O4 . 2.412(4) yes
Er1 . O5 . 2.323(4) yes
Er1 . O7 . 2.372(4) yes
Er1 . O8 . 2.388(4) yes
O1 . C1 . 1.243(7) yes
O2 . C1 . 1.249(6) yes
O3 . C7 . 1.243(7) yes
O4 . C7 . 1.236(7) yes
O5 . C13 . 1.242(7) yes
O6 . C13 . 1.262(6) yes
O7 . C19 . 1.224(8) yes
O8 . C22 . 1.232(8) yes
O9 . C25 . 1.251(9) yes
O10 . C28 . 1.247(10) yes
O11 . H111 . 0.820 no
O11 . H112 . 0.820 no
O12 . O12 2_655 1.33(6) yes
O12 . H122 . 0.913 no
O12 . H304 . 0.907 no
N1 . C5 . 1.323(11) yes
N1 . H11 . 0.848 no
N1 . H12 . 0.848 no
N2 . C11 . 1.364(13) yes
N2 . H21 . 0.850 no
N2 . H22 . 0.865 no
N3 . C17 . 1.332(12) yes
N3 . H32 . 0.848 no
N3 . H305 . 0.848 no
N4 . C19 . 1.327(9) yes
N4 . C20 . 1.415(11) yes
N4 . C21 . 1.458(11) yes
N5 . C22 . 1.290(10) yes
N5 . C23 . 1.483(12) yes
N5 . C24 . 1.445(11) yes
N6 . C25 . 1.312(9) yes
N6 . C26 . 1.467(9) yes
N6 . C27 . 1.453(9) yes
N7 . C28 . 1.306(10) yes
N7 . C29 . 1.471(9) yes
N7 . C30 . 1.458(9) yes
C1 . C2 . 1.498(7) yes
C2 . C6 2_676 1.384(8) yes
C2 . C3 . 1.380(8) yes
C3 . C4 . 1.433(7) yes
C3 . H31 . 0.929 no
C4 . C4 2_676 1.296(11) yes
C4 . C5 . 1.423(8) yes
C5 . C6 . 1.381(8) yes
C6 . H61 . 0.930 no
C7 . C8 . 1.511(7) yes
C8 . C12 2_767 1.385(9) yes
C8 . C9 . 1.360(8) yes
C9 . C10 . 1.420(8) yes
C9 . H91 . 0.929 no
C10 . C10 2_767 1.385(12) yes
C10 . C11 . 1.397(9) yes
C11 . C12 . 1.378(9) yes
C12 . H121 . 0.940 no
C13 . C14 . 1.501(7) yes
C14 . C18 2_667 1.389(8) yes
C14 . C15 . 1.371(8) yes
C15 . C16 . 1.414(7) yes
C15 . H151 . 0.928 no
C16 . C16 2_667 1.396(12) yes
C16 . C17 . 1.429(8) yes
C17 . C18 . 1.373(8) yes
C18 . H181 . 0.928 no
C19 . H191 . 0.935 no
C20 . H201 . 0.971 no
C20 . H202 . 0.967 no
C20 . H203 . 0.968 no
C21 . H211 . 0.971 no
C21 . H212 . 0.968 no
C21 . H213 . 0.967 no
C22 . H221 . 0.938 no
C23 . H231 . 0.954 no
C23 . H232 . 0.953 no
C23 . H233 . 0.950 no
C24 . H241 . 0.965 no
C24 . H242 . 0.970 no
C24 . H243 . 0.966 no
C25 . H251 . 0.928 no
C26 . H261 . 0.962 no
C26 . H262 . 0.959 no
C26 . H263 . 0.960 no
C27 . H271 . 0.961 no
C27 . H272 . 0.955 no
C27 . H273 . 0.957 no
C28 . H281 . 0.929 no
C29 . H291 . 0.958 no
C29 . H292 . 0.966 no
C29 . H293 . 0.957 no
C30 . H301 . 0.955 no
C30 . H302 . 0.961 no
C30 . H303 . 0.957 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O6 2_666 Er1 . O2 2_666 79.77(13) yes
O6 2_666 Er1 . O1 . 81.53(13) yes
O2 2_666 Er1 . O1 . 124.34(13) yes
O6 2_666 Er1 . O2 . 66.34(12) yes
O2 2_666 Er1 . O2 . 75.22(13) yes
O1 . Er1 . O2 . 49.29(12) yes
O6 2_666 Er1 . O3 . 144.31(14) yes
O2 2_666 Er1 . O3 . 135.89(13) yes
O1 . Er1 . O3 . 77.74(13) yes
O2 . Er1 . O3 . 117.06(13) yes
O6 2_666 Er1 . O4 . 146.29(14) yes
O2 2_666 Er1 . O4 . 89.38(13) yes
O1 . Er1 . O4 . 129.56(13) yes
O2 . Er1 . O4 . 141.25(13) yes
O3 . Er1 . O4 . 53.59(14) yes
O6 2_666 Er1 . O5 . 131.53(13) yes
O2 2_666 Er1 . O5 . 74.85(13) yes
O1 . Er1 . O5 . 79.86(14) yes
O2 . Er1 . O5 . 67.57(12) yes
O3 . Er1 . O5 . 72.57(14) yes
O6 2_666 Er1 . O7 . 74.05(14) yes
O2 2_666 Er1 . O7 . 144.60(14) yes
O1 . Er1 . O7 . 75.01(15) yes
O2 . Er1 . O7 . 113.92(13) yes
O3 . Er1 . O7 . 72.69(14) yes
O6 2_666 Er1 . O8 . 74.33(14) yes
O2 2_666 Er1 . O8 . 77.25(14) yes
O1 . Er1 . O8 . 144.10(14) yes
O2 . Er1 . O8 . 135.05(12) yes
O3 . Er1 . O8 . 107.49(15) yes
O4 . Er1 . O5 . 74.17(14) yes
O4 . Er1 . O7 . 99.31(15) yes
O5 . Er1 . O7 . 140.54(14) yes
O4 . Er1 . O8 . 72.16(14) yes
O5 . Er1 . O8 . 135.98(14) yes
O7 . Er1 . O8 . 73.07(15) yes
Er1 . O1 . C1 . 105.0(3) yes
Er1 . O2 . Er1 2_666 104.78(13) yes
Er1 . O2 . C1 . 83.2(3) yes
Er1 2_666 O2 . C1 . 172.1(4) yes
Er1 . O3 . C7 . 92.1(3) yes
Er1 . O4 . C7 . 91.8(3) yes
Er1 . O5 . C13 . 138.5(3) yes
Er1 2_666 O6 . C13 . 135.8(4) yes
Er1 . O7 . C19 . 122.6(5) yes
Er1 . O8 . C22 . 128.3(4) yes
H111 . O11 . H112 . 114.9 no
O12 2_655 O12 . H122 . 76.9 no
O12 2_655 O12 . H304 . 101.2 no
H122 . O12 . H304 . 94.7 no
C5 . N1 . H11 . 121.3 no
C5 . N1 . H12 . 120.6 no
H11 . N1 . H12 . 118.2 no
C11 . N2 . H21 . 120.6 no
C11 . N2 . H22 . 119.0 no
H21 . N2 . H22 . 120.1 no
C17 . N3 . H32 . 120.7 no
C17 . N3 . H305 . 121.1 no
H32 . N3 . H305 . 118.2 no
C19 . N4 . C20 . 120.0(7) yes
C19 . N4 . C21 . 119.1(8) yes
C20 . N4 . C21 . 119.4(8) yes
C22 . N5 . C23 . 119.6(7) yes
C22 . N5 . C24 . 123.0(8) yes
C23 . N5 . C24 . 116.9(8) yes
C25 . N6 . C26 . 120(2) yes
C25 . N6 . C27 . 125.3(19) yes
C26 . N6 . C27 . 114.9(18) yes
C28 . N7 . C29 . 111(2) yes
C28 . N7 . C30 . 123.7(20) yes
C29 . N7 . C30 . 125.4(19) yes
O2 . C1 . O1 . 121.8(5) yes
O2 . C1 . C2 . 119.5(5) yes
O1 . C1 . C2 . 118.7(5) yes
C1 . C2 . C6 2_676 119.9(5) yes
C1 . C2 . C3 . 120.2(5) yes
C6 2_676 C2 . C3 . 120.0(5) yes
C2 . C3 . C4 . 119.1(5) yes
C2 . C3 . H31 . 120.2 no
C4 . C3 . H31 . 120.7 no
C3 . C4 . C4 2_676 120.2(6) yes
C3 . C4 . C5 . 117.8(5) yes
C4 2_676 C4 . C5 . 121.9(6) yes
C4 . C5 . N1 . 122.6(6) yes
C4 . C5 . C6 . 118.4(5) yes
N1 . C5 . C6 . 119.0(6) yes
C2 2_676 C6 . C5 . 120.4(5) yes
C2 2_676 C6 . H61 . 120.3 no
C5 . C6 . H61 . 119.3 no
O3 . C7 . O4 . 122.2(5) yes
O3 . C7 . C8 . 119.1(5) yes
O4 . C7 . C8 . 118.8(5) yes
C7 . C8 . C12 2_767 121.1(5) yes
C7 . C8 . C9 . 119.1(5) yes
C12 2_767 C8 . C9 . 119.8(5) yes
C8 . C9 . C10 . 120.6(6) yes
C8 . C9 . H91 . 120.0 no
C10 . C9 . H91 . 119.4 no
C9 . C10 . C10 2_767 118.8(7) yes
C9 . C10 . C11 . 120.9(6) yes
C10 2_767 C10 . C11 . 120.3(7) yes
C10 . C11 . N2 . 120.5(7) yes
C10 . C11 . C12 . 119.3(6) yes
N2 . C11 . C12 . 120.1(7) yes
C8 2_767 C12 . C11 . 121.2(6) yes
C8 2_767 C12 . H121 . 120.0 no
C11 . C12 . H121 . 118.8 no
O6 . C13 . O5 . 126.0(5) yes
O6 . C13 . C14 . 116.3(5) yes
O5 . C13 . C14 . 117.7(5) yes
C13 . C14 . C18 2_667 120.8(5) yes
C13 . C14 . C15 . 119.4(5) yes
C18 2_667 C14 . C15 . 119.8(5) yes
C14 . C15 . C16 . 120.3(6) yes
C14 . C15 . H151 . 119.9 no
C16 . C15 . H151 . 119.8 no
C15 . C16 . C16 2_667 120.2(6) yes
C15 . C16 . C17 . 121.3(5) yes
C16 2_667 C16 . C17 . 118.5(6) yes
C16 . C17 . N3 . 121.4(6) yes
C16 . C17 . C18 . 119.7(6) yes
N3 . C17 . C18 . 118.6(6) yes
C14 2_667 C18 . C17 . 121.5(5) yes
C14 2_667 C18 . H181 . 119.9 no
C17 . C18 . H181 . 118.6 no
N4 . C19 . O7 . 122.7(7) yes
N4 . C19 . H191 . 118.9 no
O7 . C19 . H191 . 118.4 no
N4 . C20 . H201 . 107.8 no
N4 . C20 . H202 . 109.2 no
H201 . C20 . H202 . 110.6 no
N4 . C20 . H203 . 109.3 no
H201 . C20 . H203 . 109.2 no
H202 . C20 . H203 . 110.7 no
N4 . C21 . H211 . 108.6 no
N4 . C21 . H212 . 108.8 no
H211 . C21 . H212 . 109.5 no
N4 . C21 . H213 . 109.7 no
H211 . C21 . H213 . 110.1 no
H212 . C21 . H213 . 110.1 no
N5 . C22 . O8 . 126.2(8) yes
N5 . C22 . H221 . 115.8 no
O8 . C22 . H221 . 117.9 no
N5 . C23 . H231 . 108.8 no
N5 . C23 . H232 . 108.5 no
H231 . C23 . H232 . 110.1 no
N5 . C23 . H233 . 108.4 no
H231 . C23 . H233 . 110.6 no
H232 . C23 . H233 . 110.3 no
N5 . C24 . H241 . 106.4 no
N5 . C24 . H242 . 110.0 no
H241 . C24 . H242 . 110.8 no
N5 . C24 . H243 . 108.5 no
H241 . C24 . H243 . 110.9 no
H242 . C24 . H243 . 110.1 no
N6 . C25 . O9 . 138(3) yes
N6 . C25 . H251 . 108.7 no
O9 . C25 . H251 . 110.6 no
N6 . C26 . H261 . 111.1 no
N6 . C26 . H262 . 107.3 no
H261 . C26 . H262 . 109.5 no
N6 . C26 . H263 . 110.1 no
H261 . C26 . H263 . 109.2 no
H262 . C26 . H263 . 109.6 no
N6 . C27 . H271 . 107.6 no
N6 . C27 . H272 . 113.0 no
H271 . C27 . H272 . 109.2 no
N6 . C27 . H273 . 106.8 no
H271 . C27 . H273 . 110.0 no
H272 . C27 . H273 . 110.3 no
N7 . C28 . O10 . 110(2) yes
N7 . C28 . H281 . 122.7 no
O10 . C28 . H281 . 126.6 no
N7 . C29 . H291 . 108.3 no
N7 . C29 . H292 . 111.8 no
H291 . C29 . H292 . 109.6 no
N7 . C29 . H293 . 109.2 no
H291 . C29 . H293 . 109.2 no
H292 . C29 . H293 . 108.7 no
N7 . C30 . H301 . 109.5 no
N7 . C30 . H302 . 109.6 no
H301 . C30 . H302 . 109.0 no
N7 . C30 . H303 . 110.0 no
H301 . C30 . H303 . 108.9 no
H302 . C30 . H303 . 109.8 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N1 . H11 . O11 1_465 165 0.85 2.28 3.111(15) yes
N1 . H12 . O4 2_666 162 0.85 2.38 3.192(15) yes
N3 . H32 . C9 . 136 0.85 2.51 3.172(15) yes
O11 . H111 . O10 . 177 0.82 2.10 2.918(15) yes
O11 . H112 . N1 1_645 178 0.82 2.29 3.111(15) yes
C20 . H201 . O4 2_766 136 0.97 2.59 3.355(15) yes
C25 . H251 . O3 2_666 141 0.93 2.47 3.250(15) yes
C26 . H263 . O12 2_655 149 0.96 2.23 3.094(15) yes
C27 . H271 . O12 . 167 0.96 2.39 3.332(15) yes
C27 . H273 . O5 2_666 142 0.96 2.58 3.389(15) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_I_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2312510'
loop_
_audit_author_name
_audit_author_address
'Antonios Hatzidimitriou'
;Aristotle University of Thessaloniki
Greece
;
_audit_update_record             
;
2023-12-06 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   11.7299(13)
_cell_length_b                   12.2689(15)
_cell_length_c                   13.2149(14)
_cell_angle_alpha                104.281(3)
_cell_angle_beta                 98.937(3)
_cell_angle_gamma                99.454(4)
_cell_volume                     1779.4(4)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Lu -0.4720 5.8584 28.9476 1.9018 15.2208 9.9852 15.1000 0.2610 3.7160 84.3298
7.9763 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C30 H30 Lu3 N6 O6 
# Dc =      2.04 Fooo =   1026.00 Mu =     83.03 M =   1095.52
# Found Formula = C27 H31 Lu1 N4.50 O9.50 
# Dc =      1.39 FOOO =    743.00 Mu =     28.24 M =    745.54

_chemical_formula_sum            'C27 H31 Lu1 N4.50 O9.50'
_chemical_formula_moiety         'C27 H31 Lu1 N4.50 O9.50'
_chemical_compound_source        ?
_chemical_formula_weight         745.54


_cell_measurement_reflns_used    231
_cell_measurement_theta_min      10
_cell_measurement_theta_max      20
_cell_measurement_temperature    135

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.040
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_max          0.080

_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             743
_exptl_absorpt_coefficient_mu    2.824

# Sheldrick geometric approximatio 0.82 0.89 
# No experimental values of Tmin/max available 
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.89
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      135
_diffrn_reflns_number            28158
_reflns_number_total             6851
_diffrn_reflns_av_R_equivalents  0.056
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 6851 
# Theoretical number of reflections is about 13758 


_diffrn_reflns_theta_min         1.625
_diffrn_reflns_theta_max         25.863
_diffrn_measured_fraction_theta_max 0.994

_diffrn_reflns_theta_full        25.346
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              -15
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              16

_oxford_diffrn_Wilson_B_factor   2.41
_oxford_diffrn_Wilson_scale      123.52

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.66
_refine_diff_density_max         0.95


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_refine_ls_number_reflns         4827
_refine_ls_number_restraints     19
_refine_ls_number_parameters     392
_oxford_refine_ls_R_factor_ref   0.0353
_refine_ls_wR_factor_ref         0.0823
_refine_ls_goodness_of_fit_ref   1.0003
_refine_ls_shift/su_max          0.0003609
_refine_ls_shift/su_mean         0.0000145


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        6830
_refine_ls_R_factor_all          0.0618
_refine_ls_wR_factor_all         0.0960

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4827
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_gt          0.0823

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 5.84 5.15 3.30 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Lu1 Lu 0.17349(3) 0.50064(3) 0.04026(2) 0.0319 1.0000 Uani . . . . . .
O1 O 0.1818(4) 0.6947(4) 0.0757(3) 0.0381 1.0000 Uani . . . . . .
O2 O -0.0081(4) 0.6319(4) 0.0156(3) 0.0374 1.0000 Uani . . . . . .
O3 O 0.3220(4) 0.5711(4) 0.1979(3) 0.0413 1.0000 Uani . . . . . .
O4 O 0.2445(4) 0.3867(4) 0.1493(3) 0.0455 1.0000 Uani . . . . . .
O5 O 0.0780(4) 0.5303(4) 0.1800(3) 0.0364 1.0000 Uani . . . . . .
O6 O -0.1177(4) 0.4847(4) 0.1284(3) 0.0366 1.0000 Uani . . . . . .
O7 O 0.2281(5) 0.3453(5) -0.0704(4) 0.0514 1.0000 Uani . . . . . .
O8 O 0.3468(5) 0.5757(5) -0.0067(4) 0.0501 1.0000 Uani . . . . . .
O9 O 0.4173(17) 0.8488(18) 0.3663(10) 0.140(7) 0.5000 Uiso D . . . . .
O10 O 0.040(2) 0.2054(9) 0.2873(19) 0.162(9) 0.5000 Uiso D . . . . .
O11 O 0.4682(13) 1.0683(12) 0.2342(13) 0.1020 0.5000 Uani . . . . . .
N1 N -0.2494(10) 0.8845(10) -0.1041(10) 0.0464 0.5000 Uani . . . . . .
N2 N 0.5688(12) 0.7550(10) 0.5517(10) 0.0554 0.5000 Uani . . . . . .
N3 N 0.2616(10) 0.5673(13) 0.5524(9) 0.0568 0.5000 Uani . . . . . .
N4 N 0.2663(8) 0.2564(7) -0.2279(6) 0.0817 1.0000 Uani . . . . . .
N5 N 0.4707(7) 0.7315(6) -0.0131(6) 0.0648 1.0000 Uani . . . . . .
N6 N 0.2249(13) 0.8742(13) 0.3565(8) 0.083(5) 0.5000 Uiso D . . . . .
N7 N -0.1667(18) 0.1679(8) 0.2842(16) 0.123(8) 0.5000 Uiso D . . . . .
C1 C 0.0826(6) 0.7115(5) 0.0443(5) 0.0343 1.0000 Uani . . . . . .
C2 C 0.0695(6) 0.8285(5) 0.0382(5) 0.0369 1.0000 Uani . . . . . .
C3 C -0.0372(6) 0.8452(5) -0.0069(5) 0.0369 1.0000 Uani . . . . . .
C4 C -0.0482(6) 0.9530(5) -0.0187(5) 0.0373 1.0000 Uani . . . . . .
C5 C -0.1586(6) 0.9724(6) -0.0675(6) 0.0429 1.0000 Uani . . . . . .
C6 C -0.1679(6) 1.0807(6) -0.0756(5) 0.0420 1.0000 Uani . . . . . .
C7 C 0.3095(6) 0.4714(6) 0.2136(5) 0.0392 1.0000 Uani . . . . . .
C8 C 0.3755(6) 0.4631(6) 0.3178(5) 0.0420 1.0000 Uani . . . . . .
C9 C 0.4395(6) 0.5598(6) 0.3920(5) 0.0425 1.0000 Uani . . . . . .
C10 C 0.5030(6) 0.5536(6) 0.4904(5) 0.0412 1.0000 Uani . . . . . .
C11 C 0.5659(7) 0.6533(6) 0.5692(6) 0.0509 1.0000 Uani . . . . . .
C12 C 0.6277(7) 0.6448(6) 0.6637(6) 0.0521 1.0000 Uani . . . . . .
C13 C -0.0237(6) 0.5060(6) 0.1967(5) 0.0371 1.0000 Uani . . . . . .
C14 C -0.0353(6) 0.5017(6) 0.3075(5) 0.0383 1.0000 Uani . . . . . .
C15 C 0.0646(6) 0.5188(6) 0.3839(5) 0.0420 1.0000 Uani . . . . . .
C16 C 0.0564(6) 0.5129(6) 0.4882(5) 0.0420 1.0000 Uani . . . . . .
C17 C 0.1586(7) 0.5323(7) 0.5693(5) 0.0498 1.0000 Uani . . . . . .
C18 C 0.1449(6) 0.5242(6) 0.6691(5) 0.0435 1.0000 Uani . . . . . .
C19 C 0.2797(10) 0.3429(8) -0.1462(8) 0.0737 1.0000 Uani . . . . . .
C20 C 0.2054(10) 0.1411(10) -0.2300(9) 0.0975 1.0000 Uani . . . . . .
C21 C 0.3286(13) 0.2626(11) -0.3145(10) 0.1132 1.0000 Uani . . . . . .
C22 C 0.4044(8) 0.6717(8) 0.0349(7) 0.0620 1.0000 Uani . . . . . .
C23 C 0.5372(10) 0.8463(9) 0.0436(9) 0.0903 1.0000 Uani . . . . . .
C24 C 0.4961(10) 0.6785(9) -0.1133(8) 0.0809 1.0000 Uani . . . . . .
C25 C 0.3081(17) 0.816(2) 0.3441(11) 0.103(7) 0.5000 Uiso D . . . . .
C26 C 0.242(2) 0.9991(15) 0.4027(9) 0.118(9) 0.5000 Uiso D . . . . .
C27 C 0.1013(14) 0.8151(18) 0.3206(9) 0.084(6) 0.5000 Uiso D . . . . .
C28 C -0.0526(19) 0.1863(9) 0.3187(19) 0.129(10) 0.5000 Uiso D . . . . .
C29 C -0.216(3) 0.1643(9) 0.1750(19) 0.160(13) 0.5000 Uiso D . . . . .
C30 C -0.268(3) 0.1480(9) 0.336(3) 0.178(15) 0.5000 Uiso D . . . . .
H11 H -0.2432 0.8188 -0.0988 0.0893 0.5000 Uiso R . . . . .
H12 H -0.3142 0.8950 -0.1329 0.0893 0.5000 Uiso R . . . . .
H21 H 0.6095 0.8149 0.5971 0.0895 0.5000 Uiso R . . . . .
H22 H 0.5308 0.7594 0.4940 0.0895 0.5000 Uiso R . . . . .
H31 H -0.1024 0.7843 -0.0300 0.0448 1.0000 Uiso R . . . . .
H32 H 0.2712 0.5724 0.4920 0.0893 0.5000 Uiso R . . . . .
H33 H 0.3201 0.5840 0.6032 0.0893 0.5000 Uiso R . . . . .
H61 H -0.2401 1.0927 -0.1062 0.0510 1.0000 Uiso R . . . . .
H91 H 0.4420 0.6310 0.3783 0.0519 1.0000 Uiso R . . . . .
H111 H 0.4599 1.1131 0.2885 0.1439 0.5000 Uiso R . . . . .
H112 H 0.4100 1.0809 0.1998 0.1368 0.5000 Uiso R . . . . .
H121 H 0.6708 0.7117 0.7157 0.0640 1.0000 Uiso R . . . . .
H151 H 0.1381 0.5345 0.3667 0.0507 1.0000 Uiso R . . . . .
H181 H 0.2116 0.5362 0.7215 0.0529 1.0000 Uiso R . . . . .
H191 H 0.3333 0.4096 -0.1432 0.0880 1.0000 Uiso R . . . . .
H201 H 0.1308 0.1465 -0.2092 0.1430 1.0000 Uiso R . . . . .
H202 H 0.2533 0.1129 -0.1803 0.1431 1.0000 Uiso R . . . . .
H203 H 0.1923 0.0901 -0.3009 0.1430 1.0000 Uiso R . . . . .
H211 H 0.2724 0.2357 -0.3815 0.1619 1.0000 Uiso R . . . . .
H212 H 0.3675 0.3413 -0.3035 0.1620 1.0000 Uiso R . . . . .
H213 H 0.3856 0.2146 -0.3141 0.1620 1.0000 Uiso R . . . . .
H221 H 0.4018 0.7061 0.1057 0.0752 1.0000 Uiso R . . . . .
H231 H 0.5152 0.8988 0.0042 0.1310 1.0000 Uiso R . . . . .
H232 H 0.6135 0.8490 0.0364 0.1310 1.0000 Uiso R . . . . .
H233 H 0.5205 0.8682 0.1141 0.1310 1.0000 Uiso R . . . . .
H241 H 0.5391 0.7368 -0.1391 0.1191 1.0000 Uiso R . . . . .
H242 H 0.4239 0.6400 -0.1640 0.1191 1.0000 Uiso R . . . . .
H243 H 0.5441 0.6237 -0.1043 0.1191 1.0000 Uiso R . . . . .
H251 H 0.2825 0.7371 0.3284 0.1270 0.5000 Uiso R . . . . .
H261 H 0.1813 1.0172 0.4415 0.1760 0.5000 Uiso R . . . . .
H262 H 0.3176 1.0284 0.4496 0.1760 0.5000 Uiso R . . . . .
H263 H 0.2378 1.0346 0.3453 0.1759 0.5000 Uiso R . . . . .
H271 H 0.0920 0.7345 0.3142 0.1280 0.5000 Uiso R . . . . .
H272 H 0.0742 0.8258 0.2522 0.1280 0.5000 Uiso R . . . . .
H273 H 0.0551 0.8477 0.3692 0.1280 0.5000 Uiso R . . . . .
H281 H -0.0363 0.1849 0.3910 0.1553 0.5000 Uiso R . . . . .
H291 H -0.2995 0.1501 0.1640 0.1952 0.5000 Uiso R . . . . .
H292 H -0.1872 0.2358 0.1624 0.1952 0.5000 Uiso R . . . . .
H293 H -0.1926 0.1044 0.1273 0.1952 0.5000 Uiso R . . . . .
H301 H -0.3391 0.1374 0.2856 0.2203 0.5000 Uiso R . . . . .
H302 H -0.2625 0.2127 0.3947 0.2203 0.5000 Uiso R . . . . .
H303 H -0.2680 0.0812 0.3601 0.2203 0.5000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.15428(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Lu1 . O6 2_565 2.283(4) yes
Lu1 . O2 2_565 2.209(4) yes
Lu1 . O1 . 2.292(4) yes
Lu1 . O2 . 2.900(5) yes
Lu1 . O3 . 2.369(4) yes
Lu1 . O4 . 2.393(4) yes
Lu1 . O5 . 2.290(4) yes
Lu1 . O7 . 2.345(5) yes
Lu1 . O8 . 2.329(5) yes
O1 . C1 . 1.241(8) yes
O2 . C1 . 1.256(7) yes
O3 . C7 . 1.278(8) yes
O4 . C7 . 1.219(8) yes
O5 . C13 . 1.248(8) yes
O6 . C13 . 1.257(8) yes
O7 . C19 . 1.245(10) yes
O8 . C22 . 1.204(10) yes
O9 . C25 . 1.242(9) yes
O10 . C28 . 1.232(10) yes
O11 . H111 . 0.819 no
O11 . H112 . 0.818 no
N1 . C5 . 1.317(12) yes
N1 . H11 . 0.840 no
N1 . H12 . 0.840 no
N2 . C11 . 1.319(13) yes
N2 . H21 . 0.840 no
N2 . H22 . 0.840 no
N3 . C17 . 1.286(13) yes
N3 . H32 . 0.840 no
N3 . H33 . 0.840 no
N4 . C19 . 1.283(11) yes
N4 . C20 . 1.468(13) yes
N4 . C21 . 1.461(13) yes
N5 . C22 . 1.319(11) yes
N5 . C23 . 1.447(11) yes
N5 . C24 . 1.423(11) yes
N6 . C25 . 1.308(9) yes
N6 . C26 . 1.470(9) yes
N6 . C27 . 1.458(9) yes
N7 . C28 . 1.308(10) yes
N7 . C29 . 1.454(10) yes
N7 . C30 . 1.475(10) yes
C1 . C2 . 1.489(9) yes
C2 . C6 2_575 1.395(9) yes
C2 . C3 . 1.370(9) yes
C3 . C4 . 1.393(9) yes
C3 . H31 . 0.929 no
C4 . C4 2_575 1.404(13) yes
C4 . C5 . 1.438(9) yes
C5 . C6 . 1.378(9) yes
C6 . H61 . 0.932 no
C7 . C8 . 1.507(8) yes
C8 . C12 2_666 1.399(10) yes
C8 . C9 . 1.355(9) yes
C9 . C10 . 1.422(8) yes
C9 . H91 . 0.931 no
C10 . C10 2_666 1.392(13) yes
C10 . C11 . 1.400(9) yes
C11 . C12 . 1.381(9) yes
C12 . H121 . 0.937 no
C13 . C14 . 1.504(8) yes
C14 . C18 2_566 1.374(10) yes
C14 . C15 . 1.372(9) yes
C15 . C16 . 1.416(9) yes
C15 . H151 . 0.927 no
C16 . C16 2_566 1.409(14) yes
C16 . C17 . 1.422(9) yes
C17 . C18 . 1.378(9) yes
C18 . H181 . 0.926 no
C19 . H191 . 0.935 no
C20 . H201 . 0.965 no
C20 . H202 . 0.964 no
C20 . H203 . 0.963 no
C21 . H211 . 0.964 no
C21 . H212 . 0.964 no
C21 . H213 . 0.961 no
C22 . H221 . 0.934 no
C23 . H231 . 0.965 no
C23 . H232 . 0.910 no
C23 . H233 . 0.964 no
C24 . H241 . 0.967 no
C24 . H242 . 0.962 no
C24 . H243 . 0.963 no
C25 . H251 . 0.927 no
C26 . H261 . 0.959 no
C26 . H262 . 0.960 no
C26 . H263 . 0.962 no
C27 . H271 . 0.958 no
C27 . H272 . 0.958 no
C27 . H273 . 0.958 no
C28 . H281 . 0.950 no
C29 . H291 . 0.950 no
C29 . H292 . 0.950 no
C29 . H293 . 0.950 no
C30 . H301 . 0.950 no
C30 . H302 . 0.950 no
C30 . H303 . 0.950 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O6 2_565 Lu1 . O2 2_565 79.76(15) yes
O6 2_565 Lu1 . O1 . 79.65(15) yes
O2 2_565 Lu1 . O1 . 124.23(16) yes
O6 2_565 Lu1 . O2 . 65.24(14) yes
O2 2_565 Lu1 . O2 . 76.30(15) yes
O1 . Lu1 . O2 . 48.02(14) yes
O6 2_565 Lu1 . O3 . 144.25(16) yes
O2 2_565 Lu1 . O3 . 135.96(15) yes
O1 . Lu1 . O3 . 79.10(15) yes
O2 . Lu1 . O3 . 117.17(14) yes
O6 2_565 Lu1 . O4 . 146.96(16) yes
O2 2_565 Lu1 . O4 . 87.57(16) yes
O1 . Lu1 . O4 . 131.58(15) yes
O2 . Lu1 . O4 . 140.69(15) yes
O3 . Lu1 . O4 . 54.67(15) yes
O6 2_565 Lu1 . O5 . 129.56(16) yes
O2 2_565 Lu1 . O5 . 75.48(16) yes
O1 . Lu1 . O5 . 79.21(16) yes
O2 . Lu1 . O5 . 66.53(13) yes
O3 . Lu1 . O5 . 73.41(16) yes
O6 2_565 Lu1 . O7 . 75.23(16) yes
O2 2_565 Lu1 . O7 . 76.61(18) yes
O1 . Lu1 . O7 . 143.59(17) yes
O2 . Lu1 . O7 . 135.13(15) yes
O3 . Lu1 . O7 . 107.21(17) yes
O6 2_565 Lu1 . O8 . 74.37(17) yes
O2 2_565 Lu1 . O8 . 144.37(17) yes
O1 . Lu1 . O8 . 74.71(18) yes
O2 . Lu1 . O8 . 113.05(16) yes
O3 . Lu1 . O8 . 72.47(17) yes
O4 . Lu1 . O5 . 74.85(16) yes
O4 . Lu1 . O7 . 72.18(17) yes
O5 . Lu1 . O7 . 137.20(17) yes
O4 . Lu1 . O8 . 100.99(18) yes
O5 . Lu1 . O8 . 140.15(17) yes
O7 . Lu1 . O8 . 73.42(19) yes
Lu1 . O1 . C1 . 109.4(4) yes
Lu1 . O2 . Lu1 2_565 103.70(15) yes
Lu1 . O2 . C1 . 79.7(4) yes
Lu1 2_565 O2 . C1 . 176.2(4) yes
Lu1 . O3 . C7 . 91.2(4) yes
Lu1 . O4 . C7 . 91.6(4) yes
Lu1 . O5 . C13 . 138.7(4) yes
Lu1 2_565 O6 . C13 . 137.4(4) yes
Lu1 . O7 . C19 . 129.5(5) yes
Lu1 . O8 . C22 . 124.0(6) yes
H111 . O11 . H112 . 90.5 no
C5 . N1 . H11 . 121.0 no
C5 . N1 . H12 . 119.0 no
H11 . N1 . H12 . 120.0 no
C11 . N2 . H21 . 120.6 no
C11 . N2 . H22 . 119.4 no
H21 . N2 . H22 . 120.0 no
C17 . N3 . H32 . 121.4 no
C17 . N3 . H33 . 118.6 no
H32 . N3 . H33 . 120.0 no
C19 . N4 . C20 . 121.3(9) yes
C19 . N4 . C21 . 121.7(10) yes
C20 . N4 . C21 . 116.0(8) yes
C22 . N5 . C23 . 120.3(8) yes
C22 . N5 . C24 . 121.1(8) yes
C23 . N5 . C24 . 117.6(8) yes
C25 . N6 . C26 . 126.5(20) yes
C25 . N6 . C27 . 119.9(18) yes
C26 . N6 . C27 . 113.6(18) yes
C28 . N7 . C29 . 121.0(9) yes
C28 . N7 . C30 . 133(2) yes
C29 . N7 . C30 . 106(2) yes
O2 . C1 . O1 . 122.0(6) yes
O2 . C1 . C2 . 118.4(6) yes
O1 . C1 . C2 . 119.6(6) yes
C1 . C2 . C6 2_575 119.2(6) yes
C1 . C2 . C3 . 120.0(6) yes
C6 2_575 C2 . C3 . 120.8(6) yes
C2 . C3 . C4 . 120.3(6) yes
C2 . C3 . H31 . 119.8 no
C4 . C3 . H31 . 119.9 no
C4 2_575 C4 . C3 . 120.8(7) yes
C4 2_575 C4 . C5 . 117.8(7) yes
C3 . C4 . C5 . 121.4(6) yes
C4 . C5 . N1 . 118.3(7) yes
C4 . C5 . C6 . 120.2(6) yes
N1 . C5 . C6 . 121.4(8) yes
C2 2_575 C6 . C5 . 120.1(6) yes
C2 2_575 C6 . H61 . 120.3 no
C5 . C6 . H61 . 119.6 no
O3 . C7 . O4 . 122.2(6) yes
O3 . C7 . C8 . 117.1(6) yes
O4 . C7 . C8 . 120.7(6) yes
C7 . C8 . C12 2_666 119.7(6) yes
C7 . C8 . C9 . 119.7(6) yes
C12 2_666 C8 . C9 . 120.6(6) yes
C8 . C9 . C10 . 120.6(6) yes
C8 . C9 . H91 . 119.8 no
C10 . C9 . H91 . 119.7 no
C9 . C10 . C10 2_666 118.6(8) yes
C9 . C10 . C11 . 121.1(6) yes
C10 2_666 C10 . C11 . 120.2(7) yes
C10 . C11 . N2 . 120.0(7) yes
C10 . C11 . C12 . 119.9(6) yes
N2 . C11 . C12 . 120.0(8) yes
C8 2_666 C12 . C11 . 120.0(6) yes
C8 2_666 C12 . H121 . 120.3 no
C11 . C12 . H121 . 119.6 no
O6 . C13 . O5 . 125.4(6) yes
O6 . C13 . C14 . 117.0(6) yes
O5 . C13 . C14 . 117.6(5) yes
C13 . C14 . C18 2_566 120.3(6) yes
C13 . C14 . C15 . 119.4(6) yes
C18 2_566 C14 . C15 . 120.2(6) yes
C14 . C15 . C16 . 120.7(6) yes
C14 . C15 . H151 . 119.4 no
C16 . C15 . H151 . 120.0 no
C15 . C16 . C16 2_566 118.8(7) yes
C15 . C16 . C17 . 121.7(6) yes
C16 2_566 C16 . C17 . 119.5(7) yes
C16 . C17 . N3 . 120.2(7) yes
C16 . C17 . C18 . 119.1(7) yes
N3 . C17 . C18 . 120.4(8) yes
C17 . C18 . C14 2_566 121.8(6) yes
C17 . C18 . H181 . 118.9 no
C14 2_566 C18 . H181 . 119.3 no
N4 . C19 . O7 . 125.6(10) yes
N4 . C19 . H191 . 117.0 no
O7 . C19 . H191 . 117.4 no
N4 . C20 . H201 . 108.6 no
N4 . C20 . H202 . 109.1 no
H201 . C20 . H202 . 109.6 no
N4 . C20 . H203 . 109.7 no
H201 . C20 . H203 . 109.8 no
H202 . C20 . H203 . 110.1 no
N4 . C21 . H211 . 109.1 no
N4 . C21 . H212 . 108.8 no
H211 . C21 . H212 . 110.0 no
N4 . C21 . H213 . 108.8 no
H211 . C21 . H213 . 109.9 no
H212 . C21 . H213 . 110.2 no
N5 . C22 . O8 . 124.3(8) yes
N5 . C22 . H221 . 117.9 no
O8 . C22 . H221 . 117.8 no
N5 . C23 . H231 . 108.7 no
N5 . C23 . H232 . 107.5 no
H231 . C23 . H232 . 101.0 no
N5 . C23 . H233 . 109.7 no
H231 . C23 . H233 . 110.2 no
H232 . C23 . H233 . 119.1 no
N5 . C24 . H241 . 109.3 no
N5 . C24 . H242 . 110.1 no
H241 . C24 . H242 . 109.6 no
N5 . C24 . H243 . 109.1 no
H241 . C24 . H243 . 109.0 no
H242 . C24 . H243 . 109.7 no
N6 . C25 . O9 . 131(2) yes
N6 . C25 . H251 . 114.4 no
O9 . C25 . H251 . 113.8 no
N6 . C26 . H261 . 111.2 no
N6 . C26 . H262 . 109.6 no
H261 . C26 . H262 . 109.4 no
N6 . C26 . H263 . 108.2 no
H261 . C26 . H263 . 109.2 no
H262 . C26 . H263 . 109.2 no
N6 . C27 . H271 . 111.4 no
N6 . C27 . H272 . 107.2 no
H271 . C27 . H272 . 109.4 no
N6 . C27 . H273 . 110.4 no
H271 . C27 . H273 . 109.4 no
H272 . C27 . H273 . 109.0 no
N7 . C28 . O10 . 140(2) yes
N7 . C28 . H281 . 109.9 no
O10 . C28 . H281 . 110.1 no
N7 . C29 . H291 . 109.5 no
N7 . C29 . H292 . 109.7 no
H291 . C29 . H292 . 109.5 no
N7 . C29 . H293 . 109.2 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.5 no
N7 . C30 . H301 . 109.0 no
N7 . C30 . H302 . 109.5 no
H301 . C30 . H302 . 109.5 no
N7 . C30 . H303 . 109.8 no
H301 . C30 . H303 . 109.5 no
H302 . C30 . H303 . 109.5 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N1 . H11 . O4 2_565 160 0.84 2.44 3.245(15) yes
N1 . H12 . O11 2_575 169 0.84 2.25 3.081(15) yes
N2 . H22 . O9 . 158 0.84 2.55 3.346(15) yes
C3 . H31 . O4 2_565 159 0.93 2.46 3.349(15) yes
N3 . H32 . C9 . 135 0.84 2.54 3.194(15) yes
O11 . H111 . N2 2_676 179 0.82 2.43 3.249(15) yes
O11 . H112 . N1 2_575 180 0.82 2.26 3.081(15) yes
C25 . H251 . O3 . 134 0.93 2.48 3.192(15) yes
C30 . H301 . O11 1_445 149 0.95 2.21 3.066(15) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
