# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_VOH_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2285807'
loop_
_audit_author_name
_audit_author_address
'Muhammad Usman Anwar'
;University of Nizwa
Oman
;
_audit_update_record             
;
2023-07-31 deposited with the CCDC.	2023-11-01 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V123 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C11 H13 N3 O4'
_chemical_formula_moiety         ?
_chemical_formula_weight         251.24
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.7938(5)
_cell_length_b                   11.0121(7)
_cell_length_c                   11.4745(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.533(2)
_cell_angle_gamma                90
_cell_volume                     1197.93(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9925
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      26.379
_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7051
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      296(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make '296 K'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           30.0
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker APEXII'
_diffrn_detector_area_resol_mean 8.3
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 QUAZAR'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            42527
_diffrn_reflns_av_unetI/netI     0.0087
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_theta_min         2.835
_diffrn_reflns_theta_max         26.418
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2456
_reflns_number_gt                2109
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Bruker BIS V6.2.4/2016-09-30'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0509P)²+0.4714P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         2456
_refine_ls_number_parameters     175
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1109
_refine_ls_wR_factor_gt          0.1018
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.054(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.68891(11) 0.28324(12) 0.81319(9) 0.0509(3) Uani 1 1 d D . . . .
H1A H 0.6032(17) 0.264(2) 0.784(2) 0.076 Uiso 1 1 d D U . . .
O2 O 0.27512(12) 0.15648(12) 0.77344(9) 0.0542(3) Uani 1 1 d . . . . .
O3 O -0.11321(11) 0.19170(12) 0.45910(11) 0.0562(3) Uani 1 1 d D . . . .
H3A H -0.131(3) 0.239(2) 0.3981(18) 0.084 Uiso 1 1 d D U . . .
O4 O 0.94186(11) 0.37166(12) 0.87235(10) 0.0561(3) Uani 1 1 d . . . . .
N1 N 0.44015(12) 0.26622(12) 0.64596(11) 0.0400(3) Uani 1 1 d . . . . .
N2 N 0.30243(12) 0.23059(12) 0.59659(11) 0.0418(3) Uani 1 1 d D . . . .
H2A H 0.266(2) 0.2393(19) 0.5195(14) 0.063 Uiso 1 1 d D U . . .
N3 N 0.02777(11) 0.21597(12) 0.50954(11) 0.0421(3) Uani 1 1 d . . . . .
C1 C 0.64369(14) 0.36591(13) 0.61130(12) 0.0359(3) Uani 1 1 d . . . . .
C2 C 0.72987(14) 0.34748(12) 0.72684(12) 0.0351(3) Uani 1 1 d . . . . .
C3 C 0.86621(14) 0.39663(13) 0.75773(13) 0.0382(3) Uani 1 1 d . . . . .
C4 C 0.91408(16) 0.46395(15) 0.67439(15) 0.0461(4) Uani 1 1 d . . . . .
H4 H 1.003883 0.497881 0.695496 0.055 Uiso 1 1 calc R U . . .
C5 C 0.82871(17) 0.48108(16) 0.55939(15) 0.0512(4) Uani 1 1 d . . . . .
H5 H 0.861658 0.526070 0.503492 0.061 Uiso 1 1 calc R U . . .
C6 C 0.69629(17) 0.43212(15) 0.52788(13) 0.0459(4) Uani 1 1 d . . . . .
H6 H 0.640455 0.442895 0.450089 0.055 Uiso 1 1 calc R U . . .
C7 C 0.50013(14) 0.31986(13) 0.57362(12) 0.0386(3) Uani 1 1 d . . . . .
H7 H 0.450216 0.329882 0.493822 0.046 Uiso 1 1 calc R U . . .
C8 C 0.22673(14) 0.18141(13) 0.66682(12) 0.0377(3) Uani 1 1 d . . . . .
C9 C 0.07502(14) 0.15670(13) 0.60704(12) 0.0370(3) Uani 1 1 d . . . . .
C10 C 1.08357(17) 0.4131(2) 0.90583(19) 0.0665(5) Uani 1 1 d . . . . .
H10A H 1.127238 0.386902 0.986374 0.100 Uiso 1 1 calc R U . . .
H10B H 1.085036 0.500134 0.902228 0.100 Uiso 1 1 calc R U . . .
H10C H 1.134304 0.380153 0.851544 0.100 Uiso 1 1 calc R U . . .
C11 C -0.00734(19) 0.07525(18) 0.66701(16) 0.0573(5) Uani 1 1 d . . . . .
H11A H 0.055395 0.019494 0.718526 0.086 Uiso 1 1 calc R U . . .
H11B H -0.074835 0.030708 0.607132 0.086 Uiso 1 1 calc R U . . .
H11C H -0.055800 0.122902 0.714116 0.086 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.3575(17) . ?
O2 C8 1.2271(17) . ?
O3 N3 1.3826(15) . ?
O4 C3 1.3658(18) . ?
O4 C10 1.4192(18) . ?
N1 C7 1.2758(19) . ?
N1 N2 1.3823(16) . ?
N2 C8 1.3387(19) . ?
N3 C9 1.2774(19) . ?
C1 C2 1.3963(19) . ?
C1 C6 1.400(2) . ?
C1 C7 1.4546(19) . ?
C2 C3 1.4014(19) . ?
C3 C4 1.382(2) . ?
C4 C5 1.386(2) . ?
C5 C6 1.367(2) . ?
C8 C9 1.4969(18) . ?
C9 C11 1.486(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O4 C10 116.96(13) . . ?
C7 N1 N2 115.22(12) . . ?
C8 N2 N1 119.93(11) . . ?
C9 N3 O3 111.84(12) . . ?
C2 C1 C6 119.10(13) . . ?
C2 C1 C7 122.72(13) . . ?
C6 C1 C7 118.18(13) . . ?
O1 C2 C1 123.35(12) . . ?
O1 C2 C3 117.01(12) . . ?
C1 C2 C3 119.64(12) . . ?
O4 C3 C4 125.33(13) . . ?
O4 C3 C2 114.70(12) . . ?
C4 C3 C2 119.97(13) . . ?
C3 C4 C5 120.23(14) . . ?
C6 C5 C4 120.25(14) . . ?
C5 C6 C1 120.80(14) . . ?
N1 C7 C1 122.45(12) . . ?
O2 C8 N2 123.85(13) . . ?
O2 C8 C9 120.45(13) . . ?
N2 C8 C9 115.70(12) . . ?
N3 C9 C11 126.48(13) . . ?
N3 C9 C8 114.10(13) . . ?
C11 C9 C8 119.30(13) . . ?

####################################################################### 
# 
# 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_mo_MUAEP4plate_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2285809'
loop_
_audit_author_name
_audit_author_address
'Muhammad Usman Anwar'
;University of Nizwa
Oman
;
_audit_update_record             
;
2023-07-31 deposited with the CCDC.	2023-11-01 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V121 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C68 H72 Eu4 N18 O26'
_chemical_formula_moiety         ?
_chemical_formula_weight         2165.27
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3839(4)
_cell_length_b                   12.0588(6)
_cell_length_c                   14.4588(7)
_cell_angle_alpha                85.417(2)
_cell_angle_beta                 75.454(2)
_cell_angle_gamma                74.695(2)
_cell_volume                     1852.89(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9156
_cell_measurement_theta_min      2.9
_cell_measurement_theta_max      24.7185
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_F_000             1066
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    3.434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6209
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      150(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make '296 K'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           30.0
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker APEXII'
_diffrn_detector_area_resol_mean 8.3
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 QUAZAR'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            48079
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_theta_min         2.900
_diffrn_reflns_theta_max         24.724
_diffrn_reflns_theta_full        24.724
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6305
_reflns_number_gt                5157
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Bruker BIS 3.0.31/2013-09-20'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1307P)²+52.5509P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         6305
_refine_ls_number_parameters     539
_refine_ls_number_restraints     550
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1955
_refine_ls_wR_factor_gt          0.1601
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.923
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         4.787
_refine_diff_density_min         -2.758
_refine_diff_density_rms         0.256
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.30248(4) 0.15650(4) 0.38301(3) 0.01704(19) Uani 1 1 d . . . . .
Eu2 Eu 0.66049(4) 0.03321(4) 0.39448(3) 0.01793(19) Uani 1 1 d . . . . .
O1 O 0.3127(7) 0.1652(6) 0.5415(5) 0.0231(14) Uani 1 1 d . . . . .
O2 O 0.7884(9) 0.0450(8) 0.0606(6) 0.041(2) Uani 1 1 d . . . . .
O3 O 0.0717(7) 0.2427(7) 0.4561(6) 0.0289(16) Uani 1 1 d D . . . .
H3A H 0.020(10) 0.212(11) 0.490(8) 0.043 Uiso 1 1 d D U . . .
O4 O 0.2136(9) 0.1522(8) 0.8206(6) 0.040(2) Uani 1 1 d . . . . .
H4C H 0.209688 0.084617 0.837180 0.061 Uiso 1 1 calc R U . . .
O5 O 0.5398(7) 0.0204(6) 0.5849(5) 0.0207(14) Uani 1 1 d . . . . .
O6 O 0.5115(7) 0.1839(6) 0.3380(5) 0.0238(14) Uani 1 1 d . . . . .
O7 O 0.2503(7) 0.2747(6) 0.2638(5) 0.0280(15) Uani 1 1 d . . . . .
O8 O 0.2393(8) 0.3213(7) 0.0867(5) 0.0353(18) Uani 1 1 d . . . . .
O9 O 0.7847(7) -0.0139(6) 0.5109(5) 0.0212(14) Uani 1 1 d . . . . .
O10 O 0.8532(10) -0.0619(9) 0.7648(6) 0.046(2) Uani 1 1 d D . . . .
H10A H 0.844(17) -0.128(6) 0.770(13) 0.069 Uiso 1 1 d D U . . .
O11 O 0.5682(10) -0.0515(8) 0.8538(6) 0.045(2) Uani 1 1 d D . . . .
H11A H 0.623(12) -0.111(8) 0.855(13) 0.068 Uiso 1 1 d D U . . .
O12 O 0.7668(7) 0.0565(7) 0.2430(5) 0.0306(16) Uani 1 1 d . . . . .
O13 O 0.5268(7) 0.2475(7) 0.1539(5) 0.0273(15) Uani 1 1 d . . . . .
N1 N 0.2705(8) 0.3524(8) 0.4405(6) 0.0262(17) Uani 1 1 d . . . . .
N2 N 0.2515(8) 0.3641(8) 0.5418(6) 0.0250(17) Uani 1 1 d . . . . .
N3 N 0.8307(9) -0.0425(8) 0.6741(6) 0.0280(18) Uani 1 1 d . . . . .
N4 N 0.5669(9) -0.0239(8) 0.7595(6) 0.0261(18) Uani 1 1 d . . . . .
N5 N 0.5763(8) 0.2129(7) 0.5013(6) 0.0242(17) Uani 1 1 d . . . . .
N6 N 0.8380(8) 0.1367(7) 0.3886(6) 0.0221(16) Uani 1 1 d . . . . .
N7 N 0.2553(10) 0.1583(8) 0.7222(6) 0.031(2) Uani 1 1 d . . . . .
N8 N 0.8760(8) 0.1368(7) 0.4739(6) 0.0211(16) Uani 1 1 d . . . . .
N9 N 0.5626(7) 0.2036(8) 0.6013(6) 0.0216(16) Uani 1 1 d . . . . .
C1 C 0.2597(10) 0.4637(10) 0.2911(8) 0.028(2) Uani 1 1 d . . . . .
C2 C 0.2511(10) 0.3783(9) 0.2353(7) 0.025(2) Uani 1 1 d . . . . .
C3 C 0.2415(12) 0.4182(11) 0.1402(9) 0.038(2) Uani 1 1 d . . . . .
C4 C 0.2432(13) 0.5194(11) 0.1057(9) 0.044(3) Uani 1 1 d . . . . .
H4 H 0.239376 0.536165 0.041082 0.052 Uiso 1 1 calc R U . . .
C5 C 0.2508(14) 0.6057(12) 0.1622(9) 0.044(3) Uani 1 1 d . . . . .
H5 H 0.248622 0.681524 0.137718 0.053 Uiso 1 1 calc R U . . .
C6 C 0.2616(12) 0.5764(10) 0.2548(8) 0.036(2) Uani 1 1 d . . . . .
H6 H 0.270334 0.631713 0.294153 0.043 Uiso 1 1 calc R U . . .
C7 C 0.2638(10) 0.4476(9) 0.3930(8) 0.025(2) Uani 1 1 d . . . . .
H7 H 0.261143 0.513429 0.426195 0.030 Uiso 1 1 calc R U . . .
C8 C 0.5464(9) 0.2808(9) 0.3073(7) 0.0228(18) Uani 1 1 d . . . . .
C9 C 0.5753(10) 0.3474(8) 0.3699(8) 0.025(2) Uani 1 1 d . . . . .
C10 C 0.6049(11) 0.4543(9) 0.3374(8) 0.029(2) Uani 1 1 d . . . . .
H10 H 0.619963 0.501887 0.380189 0.035 Uiso 1 1 calc R U . . .
C11 C 0.6112(12) 0.4871(10) 0.2435(9) 0.038(2) Uani 1 1 d . . . . .
H11 H 0.632367 0.557188 0.221139 0.046 Uiso 1 1 calc R U . . .
C12 C 0.5871(11) 0.4192(10) 0.1807(8) 0.033(2) Uani 1 1 d . . . . .
H12 H 0.594446 0.442742 0.115687 0.040 Uiso 1 1 calc R U . . .
C13 C 0.5531(9) 0.3198(9) 0.2105(8) 0.0240(18) Uani 1 1 d . . . . .
C14 C 0.2350(14) 0.3461(14) -0.0108(9) 0.048(3) Uani 1 1 d . . . . .
H14A H 0.235111 0.276228 -0.041089 0.072 Uiso 1 1 calc R U . . .
H14B H 0.308454 0.373440 -0.044421 0.072 Uiso 1 1 calc R U . . .
H14C H 0.158436 0.405664 -0.013675 0.072 Uiso 1 1 calc R U . . .
C15 C 0.2684(10) 0.2650(10) 0.5821(8) 0.0260(19) Uani 1 1 d . . . . .
C16 C 0.8405(9) 0.0555(9) 0.5326(7) 0.0210(18) Uani 1 1 d . . . . .
C17 C 0.8723(10) 0.0409(9) 0.6279(8) 0.028(2) Uani 1 1 d . . . . .
C18 C 0.5451(9) 0.1078(9) 0.6340(7) 0.0208(18) Uani 1 1 d . . . . .
C19 C 0.5391(10) 0.0844(10) 0.7391(8) 0.027(2) Uani 1 1 d . . . . .
C20 C -0.0044(12) 0.3595(11) 0.4623(12) 0.047(3) Uani 1 1 d . . . . .
H20A H -0.091097 0.359938 0.463967 0.071 Uiso 1 1 calc R U . . .
H20B H 0.028330 0.403885 0.406583 0.071 Uiso 1 1 calc R U . . .
H20C H -0.002148 0.394138 0.520732 0.071 Uiso 1 1 calc R U . . .
C21 C 0.8216(10) 0.1274(10) 0.1881(8) 0.028(2) Uani 1 1 d . . . . .
C22 C 0.8757(10) 0.2058(10) 0.2232(8) 0.029(2) Uani 1 1 d . . . . .
C23 C 0.9321(12) 0.2809(12) 0.1596(9) 0.041(3) Uani 1 1 d . . . . .
H23 H 0.964411 0.334949 0.183200 0.049 Uiso 1 1 calc R U . . .
C24 C 0.9412(12) 0.2772(13) 0.0628(9) 0.045(3) Uani 1 1 d . . . . .
H24 H 0.979219 0.329362 0.020788 0.054 Uiso 1 1 calc R U . . .
C25 C 0.8960(11) 0.1989(12) 0.0259(9) 0.042(3) Uani 1 1 d . . . . .
H25 H 0.906553 0.195326 -0.041174 0.050 Uiso 1 1 calc R U . . .
C26 C 0.8355(11) 0.1259(11) 0.0864(9) 0.037(2) Uani 1 1 d . . . . .
C27 C 0.5684(10) 0.3175(9) 0.4684(8) 0.027(2) Uani 1 1 d . . . . .
H27 H 0.557677 0.376625 0.511739 0.032 Uiso 1 1 calc R U . . .
C28 C 0.8856(9) 0.2003(9) 0.3209(8) 0.025(2) Uani 1 1 d . . . . .
H28 H 0.931670 0.247876 0.337221 0.030 Uiso 1 1 calc R U . . .
C29 C 0.2290(11) 0.2612(10) 0.6891(8) 0.029(2) Uani 1 1 d . . . . .
C30 C 0.1545(14) 0.3668(11) 0.7438(9) 0.044(3) Uani 1 1 d . . . . .
H30A H 0.162915 0.434881 0.703413 0.066 Uiso 1 1 calc R U . . .
H30B H 0.185511 0.369653 0.800685 0.066 Uiso 1 1 calc R U . . .
H30C H 0.065991 0.365332 0.763161 0.066 Uiso 1 1 calc R U . . .
C31 C 0.5498(11) 0.2763(12) 0.0536(8) 0.038(3) Uani 1 1 d . . . . .
H31A H 0.536154 0.216250 0.018644 0.057 Uiso 1 1 calc R U . . .
H31B H 0.636538 0.282122 0.030198 0.057 Uiso 1 1 calc R U . . .
H31C H 0.492268 0.350064 0.043651 0.057 Uiso 1 1 calc R U . . .
C32 C 0.9301(11) 0.1146(11) 0.6669(7) 0.033(2) Uani 1 1 d . . . . .
H32A H 0.939362 0.102861 0.730691 0.040 Uiso 1 1 calc R U . . .
H32B H 0.958534 0.174413 0.628538 0.040 Uiso 1 1 calc R U . . .
C33 C 0.5139(14) 0.1788(11) 0.8077(9) 0.042(3) Uani 1 1 d . . . . .
H33A H 0.537407 0.245924 0.773057 0.063 Uiso 1 1 calc R U . . .
H33B H 0.563377 0.152686 0.855536 0.063 Uiso 1 1 calc R U . . .
H33C H 0.424503 0.199724 0.839707 0.063 Uiso 1 1 calc R U . . .
C34 C 0.8080(15) 0.0262(14) -0.0383(9) 0.052(3) Uani 1 1 d . . . . .
H34A H 0.783100 -0.043430 -0.046810 0.078 Uiso 1 1 calc R U . . .
H34B H 0.896899 0.016908 -0.069632 0.078 Uiso 1 1 calc R U . . .
H34C H 0.757407 0.092258 -0.066867 0.078 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O7 2.243(7) . ?
Eu1 O1 2.335(7) . ?
Eu1 O6 2.407(7) . ?
Eu1 O9 2.451(7) 2_656 ?
Eu1 N1 2.472(9) . ?
Eu1 O5 2.495(7) 2_656 ?
Eu1 O3 2.537(8) . ?
Eu1 N4 2.597(9) 2_656 ?
Eu1 N3 2.604(9) 2_656 ?
Eu1 C15 3.150(10) . ?
Eu1 C18 3.197(10) 2_656 ?
Eu1 Eu2 3.8416(7) 2_656 ?
Eu2 O12 2.257(7) . ?
Eu2 O6 2.383(7) . ?
Eu2 O9 2.403(7) . ?
Eu2 O1 2.465(7) 2_656 ?
Eu2 O5 2.472(7) 2_656 ?
Eu2 N5 2.588(9) . ?
Eu2 N6 2.623(9) . ?
Eu2 O5 2.764(7) . ?
Eu2 N7 2.782(9) 2_656 ?
Eu2 C8 3.220(10) . ?
Eu2 C16 3.269(10) . ?
O1 C15 1.301(13) . ?
O2 C26 1.347(16) . ?
O2 C34 1.419(16) . ?
O3 C20 1.442(14) . ?
O4 N7 1.385(12) . ?
O5 C18 1.339(12) . ?
O6 C8 1.340(12) . ?
O7 C2 1.285(13) . ?
O8 C14 1.428(14) . ?
O8 C3 1.460(16) . ?
O9 C16 1.275(12) . ?
O10 N3 1.388(12) . ?
O11 N4 1.380(12) . ?
O12 C21 1.293(13) . ?
O13 C13 1.377(14) . ?
O13 C31 1.438(14) . ?
N1 C7 1.284(14) . ?
N1 N2 1.439(13) . ?
N2 C15 1.275(15) . ?
N3 C17 1.291(15) . ?
N4 C19 1.288(15) . ?
N5 C27 1.300(14) . ?
N5 N9 1.414(12) . ?
N6 C28 1.293(14) . ?
N6 N8 1.406(12) . ?
N7 C29 1.281(15) . ?
N8 C16 1.323(13) . ?
N9 C18 1.259(14) . ?
C1 C2 1.395(16) . ?
C1 C6 1.420(16) . ?
C1 C7 1.482(15) . ?
C2 C3 1.442(15) . ?
C3 C4 1.284(18) . ?
C4 C5 1.41(2) . ?
C5 C6 1.384(17) . ?
C8 C9 1.406(15) . ?
C8 C13 1.431(15) . ?
C9 C27 1.429(16) . ?
C9 C10 1.432(13) . ?
C10 C11 1.372(17) . ?
C11 C12 1.390(18) . ?
C12 C13 1.360(16) . ?
C15 C29 1.499(15) . ?
C16 C17 1.497(14) . ?
C17 C32 1.455(16) . ?
C18 C19 1.511(14) . ?
C19 C33 1.492(16) . ?
C21 C22 1.440(17) . ?
C21 C26 1.440(16) . ?
C22 C23 1.398(16) . ?
C22 C28 1.441(16) . ?
C23 C24 1.380(19) . ?
C24 C25 1.38(2) . ?
C25 C26 1.380(18) . ?
C29 C30 1.490(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Eu1 O1 139.6(3) . . ?
O7 Eu1 O6 90.3(3) . . ?
O1 Eu1 O6 86.9(2) . . ?
O7 Eu1 O9 136.6(3) . 2_656 ?
O1 Eu1 O9 66.2(2) . 2_656 ?
O6 Eu1 O9 131.2(2) . 2_656 ?
O7 Eu1 N1 74.9(3) . . ?
O1 Eu1 N1 65.1(3) . . ?
O6 Eu1 N1 77.6(3) . . ?
O9 Eu1 N1 120.2(3) 2_656 . ?
O7 Eu1 O5 141.8(2) . 2_656 ?
O1 Eu1 O5 73.1(2) . 2_656 ?
O6 Eu1 O5 68.6(2) . 2_656 ?
O9 Eu1 O5 64.9(2) 2_656 2_656 ?
N1 Eu1 O5 126.9(3) . 2_656 ?
O7 Eu1 O3 79.6(3) . . ?
O1 Eu1 O3 81.2(2) . . ?
O6 Eu1 O3 147.2(2) . . ?
O9 Eu1 O3 70.6(2) 2_656 . ?
N1 Eu1 O3 69.7(3) . . ?
O5 Eu1 O3 134.6(2) 2_656 . ?
O7 Eu1 N4 81.6(3) . 2_656 ?
O1 Eu1 N4 134.3(3) . 2_656 ?
O6 Eu1 N4 71.1(3) . 2_656 ?
O9 Eu1 N4 98.7(3) 2_656 2_656 ?
N1 Eu1 N4 140.4(3) . 2_656 ?
O5 Eu1 N4 61.8(3) 2_656 2_656 ?
O3 Eu1 N4 136.5(3) . 2_656 ?
O7 Eu1 N3 81.3(3) . 2_656 ?
O1 Eu1 N3 124.6(3) . 2_656 ?
O6 Eu1 N3 138.8(3) . 2_656 ?
O9 Eu1 N3 59.7(3) 2_656 2_656 ?
N1 Eu1 N3 136.7(3) . 2_656 ?
O5 Eu1 N3 93.8(3) 2_656 2_656 ?
O3 Eu1 N3 70.8(3) . 2_656 ?
N4 Eu1 N3 67.8(3) 2_656 2_656 ?
O7 Eu1 C15 118.1(3) . . ?
O1 Eu1 C15 21.5(3) . . ?
O6 Eu1 C15 88.4(3) . . ?
O9 Eu1 C15 80.5(3) 2_656 . ?
N1 Eu1 C15 44.6(3) . . ?
O5 Eu1 C15 93.7(3) 2_656 . ?
O3 Eu1 C15 69.8(3) . . ?
N4 Eu1 C15 152.1(3) 2_656 . ?
N3 Eu1 C15 131.1(3) 2_656 . ?
O7 Eu1 C18 126.8(3) . 2_656 ?
O1 Eu1 C18 92.6(2) . 2_656 ?
O6 Eu1 C18 81.7(2) . 2_656 ?
O9 Eu1 C18 61.0(2) 2_656 2_656 ?
N1 Eu1 C18 150.1(3) . 2_656 ?
O5 Eu1 C18 23.3(2) 2_656 2_656 ?
O3 Eu1 C18 129.1(3) . 2_656 ?
N4 Eu1 C18 46.0(3) 2_656 2_656 ?
N3 Eu1 C18 72.0(3) 2_656 2_656 ?
C15 Eu1 C18 114.1(3) . 2_656 ?
O7 Eu1 Eu2 171.46(19) . 2_656 ?
O1 Eu1 Eu2 38.02(17) . 2_656 ?
O6 Eu1 Eu2 97.39(17) . 2_656 ?
O9 Eu1 Eu2 37.24(16) 2_656 2_656 ?
N1 Eu1 Eu2 103.1(2) . 2_656 ?
O5 Eu1 Eu2 45.88(15) 2_656 2_656 ?
O3 Eu1 Eu2 91.88(18) . 2_656 ?
N4 Eu1 Eu2 104.3(2) 2_656 2_656 ?
N3 Eu1 Eu2 95.2(2) 2_656 2_656 ?
C15 Eu1 Eu2 58.7(2) . 2_656 ?
C18 Eu1 Eu2 58.43(18) 2_656 2_656 ?
O12 Eu2 O6 78.7(3) . . ?
O12 Eu2 O9 115.6(3) . . ?
O6 Eu2 O9 143.4(2) . . ?
O12 Eu2 O1 116.9(3) . 2_656 ?
O6 Eu2 O1 141.1(2) . 2_656 ?
O9 Eu2 O1 65.0(2) . 2_656 ?
O12 Eu2 O5 116.7(3) . 2_656 ?
O6 Eu2 O5 69.4(2) . 2_656 ?
O9 Eu2 O5 122.7(2) . 2_656 ?
O1 Eu2 O5 71.8(2) 2_656 2_656 ?
O12 Eu2 N5 117.1(3) . . ?
O6 Eu2 N5 66.1(3) . . ?
O9 Eu2 N5 77.6(3) . . ?
O1 Eu2 N5 123.4(3) 2_656 . ?
O5 Eu2 N5 97.9(3) 2_656 . ?
O12 Eu2 N6 68.5(3) . . ?
O6 Eu2 N6 100.6(2) . . ?
O9 Eu2 N6 59.9(2) . . ?
O1 Eu2 N6 118.2(2) 2_656 . ?
O5 Eu2 N6 166.4(2) 2_656 . ?
N5 Eu2 N6 69.1(3) . . ?
O12 Eu2 O5 174.5(2) . . ?
O6 Eu2 O5 101.1(2) . . ?
O9 Eu2 O5 61.4(2) . . ?
O1 Eu2 O5 66.6(2) 2_656 . ?
O5 Eu2 O5 68.1(2) 2_656 . ?
N5 Eu2 O5 58.4(2) . . ?
N6 Eu2 O5 106.3(2) . . ?
O12 Eu2 N7 62.8(3) . 2_656 ?
O6 Eu2 N7 112.4(3) . 2_656 ?
O9 Eu2 N7 103.9(3) . 2_656 ?
O1 Eu2 N7 57.2(2) 2_656 2_656 ?
O5 Eu2 N7 80.8(3) 2_656 2_656 ?
N5 Eu2 N7 178.4(3) . 2_656 ?
N6 Eu2 N7 112.1(3) . 2_656 ?
O5 Eu2 N7 121.8(2) . 2_656 ?
O12 Eu2 C8 68.5(3) . . ?
O6 Eu2 C8 21.8(2) . . ?
O9 Eu2 C8 129.1(2) . . ?
O1 Eu2 C8 162.9(2) 2_656 . ?
O5 Eu2 C8 91.1(2) 2_656 . ?
N5 Eu2 C8 59.6(3) . . ?
N6 Eu2 C8 79.0(3) . . ?
O5 Eu2 C8 109.5(2) . . ?
N7 Eu2 C8 119.4(3) 2_656 . ?
O12 Eu2 C16 106.6(3) . . ?
O6 Eu2 C16 127.6(2) . . ?
O9 Eu2 C16 19.2(2) . . ?
O1 Eu2 C16 84.1(2) 2_656 . ?
O5 Eu2 C16 136.4(2) 2_656 . ?
N5 Eu2 C16 65.6(3) . . ?
N6 Eu2 C16 42.8(3) . . ?
O5 Eu2 C16 69.1(2) . . ?
N7 Eu2 C16 116.1(3) 2_656 . ?
C8 Eu2 C16 110.6(3) . . ?
O12 Eu2 Eu1 140.2(2) . 2_656 ?
O6 Eu2 Eu1 141.00(17) . 2_656 ?
O9 Eu2 Eu1 38.12(16) . 2_656 ?
O1 Eu2 Eu1 35.70(16) 2_656 2_656 ?
O5 Eu2 Eu1 85.48(15) 2_656 2_656 ?
N5 Eu2 Eu1 89.5(2) . 2_656 ?
N6 Eu2 Eu1 97.98(18) . 2_656 ?
O5 Eu2 Eu1 40.40(14) . 2_656 ?
N7 Eu2 Eu1 91.41(19) 2_656 2_656 ?
C8 Eu2 Eu1 148.12(18) . 2_656 ?
C16 Eu2 Eu1 55.93(17) . 2_656 ?
C15 O1 Eu1 117.2(6) . . ?
C15 O1 Eu2 132.6(6) . 2_656 ?
Eu1 O1 Eu2 106.3(3) . 2_656 ?
C26 O2 C34 118.1(10) . . ?
C20 O3 Eu1 132.2(7) . . ?
C18 O5 Eu2 120.2(6) . 2_656 ?
C18 O5 Eu1 109.2(6) . 2_656 ?
Eu2 O5 Eu1 107.0(2) 2_656 2_656 ?
C18 O5 Eu2 111.3(6) . . ?
Eu2 O5 Eu2 111.9(2) 2_656 . ?
Eu1 O5 Eu2 93.7(2) 2_656 . ?
C8 O6 Eu2 116.9(6) . . ?
C8 O6 Eu1 128.0(6) . . ?
Eu2 O6 Eu1 113.0(3) . . ?
C2 O7 Eu1 137.6(7) . . ?
C14 O8 C3 115.1(10) . . ?
C16 O9 Eu2 122.5(6) . . ?
C16 O9 Eu1 126.8(6) . 2_656 ?
Eu2 O9 Eu1 104.6(3) . 2_656 ?
C21 O12 Eu2 142.0(7) . . ?
C13 O13 C31 115.5(9) . . ?
C7 N1 N2 114.3(9) . . ?
C7 N1 Eu1 129.2(7) . . ?
N2 N1 Eu1 116.5(6) . . ?
C15 N2 N1 109.9(8) . . ?
C17 N3 O10 113.7(9) . . ?
C17 N3 Eu1 125.6(7) . 2_656 ?
O10 N3 Eu1 120.4(7) . 2_656 ?
C19 N4 O11 115.6(9) . . ?
C19 N4 Eu1 115.3(7) . 2_656 ?
O11 N4 Eu1 124.1(7) . 2_656 ?
C27 N5 N9 113.4(9) . . ?
C27 N5 Eu2 123.7(7) . . ?
N9 N5 Eu2 121.4(6) . . ?
C28 N6 N8 114.3(9) . . ?
C28 N6 Eu2 128.5(7) . . ?
N8 N6 Eu2 116.7(6) . . ?
C29 N7 O4 112.8(9) . . ?
C29 N7 Eu2 122.6(7) . 2_656 ?
O4 N7 Eu2 123.4(7) . 2_656 ?
C16 N8 N6 109.7(8) . . ?
C18 N9 N5 112.1(8) . . ?
C2 C1 C6 122.2(10) . . ?
C2 C1 C7 123.9(10) . . ?
C6 C1 C7 113.9(10) . . ?
O7 C2 C1 125.0(10) . . ?
O7 C2 C3 122.2(10) . . ?
C1 C2 C3 112.8(10) . . ?
C4 C3 C2 126.1(13) . . ?
C4 C3 O8 125.4(11) . . ?
C2 C3 O8 108.3(10) . . ?
C3 C4 C5 121.0(12) . . ?
C6 C5 C4 117.7(12) . . ?
C5 C6 C1 120.1(12) . . ?
N1 C7 C1 125.7(10) . . ?
O6 C8 C9 120.8(9) . . ?
O6 C8 C13 120.7(9) . . ?
C9 C8 C13 118.5(9) . . ?
O6 C8 Eu2 41.3(5) . . ?
C9 C8 Eu2 97.0(7) . . ?
C13 C8 Eu2 130.9(7) . . ?
C8 C9 C27 122.9(9) . . ?
C8 C9 C10 120.0(10) . . ?
C27 C9 C10 117.0(10) . . ?
C11 C10 C9 119.0(11) . . ?
C10 C11 C12 121.0(11) . . ?
C13 C12 C11 121.4(11) . . ?
C12 C13 O13 125.5(10) . . ?
C12 C13 C8 120.0(11) . . ?
O13 C13 C8 114.4(9) . . ?
N2 C15 O1 127.9(10) . . ?
N2 C15 C29 117.0(10) . . ?
O1 C15 C29 115.1(9) . . ?
N2 C15 Eu1 88.6(6) . . ?
O1 C15 Eu1 41.3(5) . . ?
C29 C15 Eu1 150.1(7) . . ?
O9 C16 N8 123.6(9) . . ?
O9 C16 C17 118.1(9) . . ?
N8 C16 C17 118.2(9) . . ?
O9 C16 Eu2 38.3(4) . . ?
N8 C16 Eu2 88.2(6) . . ?
C17 C16 Eu2 150.7(7) . . ?
N3 C17 C32 124.7(10) . . ?
N3 C17 C16 109.0(9) . . ?
C32 C17 C16 126.1(10) . . ?
N9 C18 O5 127.3(9) . . ?
N9 C18 C19 116.8(9) . . ?
O5 C18 C19 115.7(9) . . ?
N9 C18 Eu1 137.8(7) . 2_656 ?
O5 C18 Eu1 47.5(5) . 2_656 ?
C19 C18 Eu1 82.7(6) . 2_656 ?
N4 C19 C33 125.3(10) . . ?
N4 C19 C18 112.5(9) . . ?
C33 C19 C18 122.1(10) . . ?
O12 C21 C22 123.1(10) . . ?
O12 C21 C26 119.7(11) . . ?
C22 C21 C26 117.1(10) . . ?
C23 C22 C21 119.8(11) . . ?
C23 C22 C28 118.6(11) . . ?
C21 C22 C28 121.3(10) . . ?
C24 C23 C22 120.6(13) . . ?
C23 C24 C25 121.2(12) . . ?
C26 C25 C24 120.2(12) . . ?
O2 C26 C25 126.6(12) . . ?
O2 C26 C21 112.4(10) . . ?
C25 C26 C21 121.0(12) . . ?
N5 C27 C9 122.9(10) . . ?
N6 C28 C22 126.3(11) . . ?
N7 C29 C30 127.0(10) . . ?
N7 C29 C15 111.8(10) . . ?
C30 C29 C15 120.7(10) . . ?

####################################################################### 
# 
# 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_MUA186
_database_code_depnum_ccdc_archive 'CCDC 2285808'
loop_
_audit_author_name
_audit_author_address
'Muhammad Usman Anwar'
;University of Nizwa
Oman
;
_audit_update_record             
;
2023-07-31 deposited with the CCDC.	2023-11-01 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V121 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C68 H74 N18 O26 Sm4'
_chemical_formula_moiety         ?
_chemical_formula_weight         2160.85
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_vrf_PLAT415_MUA186              
;PROBLEM: Short Inter D-H..H-X       H1       ..H11B     .       1.95 Ang.  
RESPONSE: H1 forms h-bonding with N2B, H11b is a methyl proton, which was added 
to the calculated position. In reality, they do not clash with each other.
;
_vrf_PLAT420_MUA186              
;PROBLEM: D-H Bond Without Acceptor  O4B      --H4B      .     Please Check 
RESPONSE: H4B has acceptor O2
;
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.393(2)
_cell_length_b                   12.080(2)
_cell_length_c                   14.473(3)
_cell_angle_alpha                85.37(3)
_cell_angle_beta                 75.48(3)
_cell_angle_gamma                74.49(3)
_cell_volume                     1857.9(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      26.41
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      173(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            30373
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_theta_min         2.903
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6539
_reflns_number_gt                4942
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+32.5391P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         6539
_refine_ls_number_parameters     536
_refine_ls_number_restraints     567
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1261
_refine_ls_wR_factor_gt          0.0990
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.327
_refine_diff_density_min         -1.360
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.69830(4) 0.34333(4) 0.11765(3) 0.02180(13) Uani 1 1 d . . . . .
Sm2 Sm 0.33909(4) 0.46789(4) 0.10628(3) 0.02278(14) Uani 1 1 d . . . . .
N2A N 0.4382(7) 0.2938(6) -0.0999(5) 0.0262(15) Uani 1 1 d . . . . .
O2S O 0.5402(5) 0.5218(5) 0.0837(4) 0.0253(13) Uani 1 1 d . . . . .
N2B N 0.8762(7) 0.6357(6) -0.0273(5) 0.0268(16) Uani 1 1 d . . . . .
O1A O 0.4727(6) 0.2537(5) 0.3473(4) 0.0316(14) Uani 1 1 d . . . . .
O1S O 0.9310(6) 0.2564(5) 0.0456(5) 0.0320(14) Uani 1 1 d D . . . .
H1 H 0.977(8) 0.298(8) 0.017(7) 0.048 Uiso 1 1 d D U . . .
N1A N 0.4234(7) 0.2860(6) 0.0001(5) 0.0273(15) Uani 1 1 d . . . . .
O3B O 0.7849(6) 0.4855(5) 0.0106(4) 0.0248(12) Uani 1 1 d . . . . .
C9A C 0.4552(8) 0.3903(7) -0.1332(6) 0.0238(17) Uani 1 1 d . . . . .
C9B C 0.8420(8) 0.5562(8) 0.0316(6) 0.0266(17) Uani 1 1 d . . . . .
N2E N 0.1618(7) 0.3649(6) 0.1125(5) 0.0279(16) Uani 1 1 d . . . . .
O2A O 0.4878(5) 0.3163(5) 0.1631(4) 0.0263(12) Uani 1 1 d . . . . .
O4B O 0.8513(8) 0.4435(7) 0.2656(5) 0.052(2) Uani 1 1 d . . . . .
H4B H 0.835699 0.381670 0.289224 0.078 Uiso 1 1 calc R U . . .
O3 O 0.6884(6) 0.3339(5) -0.0403(4) 0.0272(13) Uani 1 1 d . . . . .
O7B O 0.2119(7) 0.4580(7) 0.4395(5) 0.0480(18) Uani 1 1 d . . . . .
C11B C 0.9311(10) 0.6177(9) 0.1645(7) 0.039(2) Uani 1 1 d . . . . .
H11A H 0.875823 0.652581 0.224012 0.058 Uiso 1 1 calc R U . . .
H11B H 0.946499 0.678220 0.117328 0.058 Uiso 1 1 calc R U . . .
H11C H 1.010962 0.572094 0.176873 0.058 Uiso 1 1 calc R U . . .
N3 N 0.2541(8) 0.6611(7) 0.2208(5) 0.0354(18) Uani 1 1 d . . . . .
C1 C 0.7489(8) 0.1178(8) 0.2647(6) 0.0308(18) Uani 1 1 d . . . . .
C2A C 0.4249(8) 0.1516(7) 0.1320(7) 0.0279(18) Uani 1 1 d . . . . .
N3B N 0.8298(7) 0.4594(7) 0.1745(5) 0.0309(16) Uani 1 1 d . . . . .
C10A C 0.4629(9) 0.4133(8) -0.2374(6) 0.029(2) Uani 1 1 d . . . . .
O1B O 0.2321(6) 0.4454(6) 0.2581(4) 0.0344(14) Uani 1 1 d . . . . .
C1A C 0.4533(8) 0.2211(7) 0.1940(6) 0.0256(17) Uani 1 1 d . . . . .
N1 N 0.7310(7) 0.1475(6) 0.0597(5) 0.0290(16) Uani 1 1 d . . . . .
O2 O 0.7500(6) 0.2237(6) 0.2364(4) 0.0349(14) Uani 1 1 d . . . . .
C6A C 0.4463(8) 0.1821(8) 0.2904(7) 0.0310(18) Uani 1 1 d . . . . .
C8A C 0.4319(8) 0.1834(8) 0.0327(7) 0.0309(19) Uani 1 1 d . . . . .
H8A H 0.443473 0.124513 -0.010874 0.037 Uiso 1 1 calc R U . . .
O1 O 0.7634(7) 0.1740(7) 0.4130(5) 0.0444(17) Uani 1 1 d . . . . .
N2 N 0.7502(7) 0.1353(6) -0.0395(5) 0.0292(16) Uani 1 1 d . . . . .
C10B C 0.8712(8) 0.5428(8) 0.1276(6) 0.0299(18) Uani 1 1 d . . . . .
C8 C 0.7366(8) 0.0522(8) 0.1074(7) 0.0320(19) Uani 1 1 d . . . . .
H8 H 0.738541 -0.012986 0.073898 0.038 Uiso 1 1 calc R U . . .
C8B C 0.1122(9) 0.3023(8) 0.1813(7) 0.034(2) Uani 1 1 d . . . . .
H8B H 0.065297 0.255621 0.165265 0.041 Uiso 1 1 calc R U . . .
C3 C 0.7386(10) -0.0770(9) 0.2448(7) 0.042(2) Uani 1 1 d . . . . .
H3 H 0.731693 -0.132933 0.205405 0.051 Uiso 1 1 calc R U . . .
C2 C 0.7403(9) 0.0343(8) 0.2077(7) 0.036(2) Uani 1 1 d . . . . .
C2B C 0.1218(9) 0.2971(9) 0.2792(7) 0.035(2) Uani 1 1 d . . . . .
C9 C 0.7324(8) 0.2343(8) -0.0822(6) 0.0276(18) Uani 1 1 d . . . . .
C4B C 0.0598(11) 0.2247(11) 0.4386(8) 0.052(3) Uani 1 1 d . . . . .
H4BA H 0.023810 0.171393 0.480423 0.063 Uiso 1 1 calc R U . . .
C1B C 0.1768(8) 0.3742(8) 0.3131(6) 0.0307(18) Uani 1 1 d . . . . .
C3A C 0.3937(9) 0.0484(8) 0.1659(7) 0.036(2) Uani 1 1 d . . . . .
H3A H 0.376968 0.001501 0.123668 0.043 Uiso 1 1 calc R U . . .
C6B C 0.1627(9) 0.3773(9) 0.4142(7) 0.038(2) Uani 1 1 d . . . . .
C5A C 0.4136(10) 0.0816(9) 0.3215(7) 0.040(2) Uani 1 1 d . . . . .
H5A H 0.408769 0.057202 0.386148 0.048 Uiso 1 1 calc R U . . .
C4A C 0.3875(11) 0.0152(9) 0.2584(8) 0.046(2) Uani 1 1 d . . . . .
H4A H 0.365022 -0.054234 0.280547 0.055 Uiso 1 1 calc R U . . .
N3A N 0.5644(8) 0.4792(7) 0.2586(5) 0.0355(18) Uani 1 1 d . . . . .
C4 C 0.7469(11) -0.1056(10) 0.3372(8) 0.052(3) Uani 1 1 d . . . . .
H4 H 0.745509 -0.180693 0.361722 0.062 Uiso 1 1 calc R U . . .
C3B C 0.0674(10) 0.2226(10) 0.3418(8) 0.045(2) Uani 1 1 d . . . . .
H3B H 0.034748 0.169115 0.318110 0.053 Uiso 1 1 calc R U . . .
C5B C 0.1043(10) 0.3044(10) 0.4756(8) 0.046(2) Uani 1 1 d . . . . .
H5B H 0.094407 0.308228 0.542517 0.055 Uiso 1 1 calc R U . . .
C11A C 0.4854(12) 0.3197(9) -0.3052(8) 0.049(3) Uani 1 1 d . . . . .
H11D H 0.422004 0.339675 -0.342800 0.074 Uiso 1 1 calc R U . . .
H11E H 0.480212 0.248039 -0.269503 0.074 Uiso 1 1 calc R U . . .
H11F H 0.569059 0.309779 -0.347961 0.074 Uiso 1 1 calc R U . . .
C5 C 0.7575(11) -0.0223(10) 0.3952(8) 0.049(3) Uani 1 1 d . . . . .
H5 H 0.764372 -0.041343 0.458947 0.059 Uiso 1 1 calc R U . . .
C7A C 0.4512(10) 0.2246(10) 0.4473(7) 0.043(3) Uani 1 1 d . . . . .
H7AA H 0.363953 0.220786 0.471623 0.065 Uiso 1 1 calc R U . . .
H7AB H 0.467376 0.283294 0.481781 0.065 Uiso 1 1 calc R U . . .
H7AC H 0.507559 0.149768 0.456558 0.065 Uiso 1 1 calc R U . . .
C6 C 0.7579(9) 0.0847(10) 0.3599(7) 0.041(2) Uani 1 1 d . . . . .
C7 C 0.7650(12) 0.1492(12) 0.5102(7) 0.055(3) Uani 1 1 d . . . . .
H7A H 0.686265 0.131269 0.544356 0.082 Uiso 1 1 calc R U . . .
H7B H 0.774398 0.216023 0.539045 0.082 Uiso 1 1 calc R U . . .
H7C H 0.835549 0.083081 0.514420 0.082 Uiso 1 1 calc R U . . .
O4 O 0.2143(8) 0.6541(7) 0.3200(5) 0.050(2) Uani 1 1 d . . . . .
H4C H 0.209041 0.586991 0.336404 0.074 Uiso 1 1 calc R U . . .
C10 C 0.2299(9) 0.7619(8) 0.1866(6) 0.0299(19) Uani 1 1 d . . . . .
C1S C 1.0057(10) 0.1411(9) 0.0387(10) 0.054(3) Uani 1 1 d . . . . .
H1SA H 0.975697 0.097525 0.095773 0.082 Uiso 1 1 calc R U . . .
H1SB H 1.093317 0.140296 0.033736 0.082 Uiso 1 1 calc R U . . .
H1SC H 0.999606 0.106016 -0.018050 0.082 Uiso 1 1 calc R U . . .
C7B C 0.1913(13) 0.4745(11) 0.5382(7) 0.059(3) Uani 1 1 d . . . . .
H7BA H 0.101781 0.486405 0.568379 0.088 Uiso 1 1 calc R U . . .
H7BB H 0.218568 0.542117 0.548161 0.088 Uiso 1 1 calc R U . . .
H7BC H 0.239293 0.406622 0.566692 0.088 Uiso 1 1 calc R U . . .
O4A O 0.5632(9) 0.4522(7) 0.3533(5) 0.054(2) Uani 1 1 d . . . . .
H4A1 H 0.617537 0.390488 0.357122 0.081 Uiso 1 1 calc R U . . .
C11 C 0.1539(12) 0.8694(9) 0.2421(7) 0.049(3) Uani 1 1 d . . . . .
H11G H 0.064637 0.871257 0.256942 0.073 Uiso 1 1 calc R U . . .
H11H H 0.167763 0.937367 0.203668 0.073 Uiso 1 1 calc R U . . .
H11I H 0.180290 0.869051 0.301629 0.073 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O2 2.245(6) . ?
Sm1 O3 2.331(6) . ?
Sm1 O2A 2.426(6) . ?
Sm1 O3B 2.457(6) . ?
Sm1 N1 2.476(8) . ?
Sm1 O2S 2.516(6) . ?
Sm1 O1S 2.553(6) . ?
Sm1 N3B 2.611(8) . ?
Sm1 N3A 2.612(8) . ?
Sm1 Sm2 3.8555(13) 2_665 ?
Sm1 Sm2 4.0056(13) . ?
Sm2 O1B 2.264(6) . ?
Sm2 O2A 2.387(6) . ?
Sm2 O3B 2.406(6) 2_665 ?
Sm2 O3 2.475(6) 2_665 ?
Sm2 O2S 2.484(6) . ?
Sm2 N1A 2.605(7) . ?
Sm2 N2E 2.622(8) . ?
Sm2 O2S 2.758(6) 2_665 ?
Sm2 N3 2.783(8) . ?
N2A C9A 1.270(11) . ?
N2A N1A 1.413(10) . ?
O2S C9A 1.347(10) 2_665 ?
N2B C9B 1.305(11) . ?
N2B N2E 1.407(10) 2_665 ?
O1A C6A 1.376(11) . ?
O1A C7A 1.436(11) . ?
O1S C1S 1.422(11) . ?
O1S H1 0.84(2) . ?
N1A C8A 1.278(11) . ?
O3B C9B 1.297(11) . ?
C9A C10A 1.495(12) . ?
C9B C10B 1.494(12) . ?
N2E C8B 1.306(12) . ?
O2A C1A 1.321(10) . ?
O4B N3B 1.389(10) . ?
O4B H4B 0.8400 . ?
O3 C9 1.307(10) . ?
O7B C6B 1.360(13) . ?
O7B C7B 1.411(12) . ?
C11B C10B 1.471(13) . ?
C11B H11A 0.9800 . ?
C11B H11B 0.9800 . ?
C11B H11C 0.9800 . ?
N3 C10 1.262(12) . ?
N3 O4 1.396(10) . ?
C1 O2 1.314(11) . ?
C1 C2 1.391(14) . ?
C1 C6 1.425(13) . ?
C2A C3A 1.404(12) . ?
C2A C1A 1.424(13) . ?
C2A C8A 1.445(13) . ?
N3B C10B 1.297(12) . ?
C10A N3A 1.283(12) 2_665 ?
C10A C11A 1.484(13) . ?
O1B C1B 1.302(11) . ?
C1A C6A 1.426(12) . ?
N1 C8 1.288(12) . ?
N1 N2 1.411(10) . ?
C6A C5A 1.373(13) . ?
C8A H8A 0.9500 . ?
O1 C6 1.397(13) . ?
O1 C7 1.419(11) . ?
N2 C9 1.292(12) . ?
C8 C2 1.460(13) . ?
C8 H8 0.9500 . ?
C8B C2B 1.444(13) . ?
C8B H8B 0.9500 . ?
C3 C4 1.374(15) . ?
C3 C2 1.410(14) . ?
C3 H3 0.9500 . ?
C2B C3B 1.377(14) . ?
C2B C1B 1.429(14) . ?
C9 C10 1.465(12) 2_665 ?
C4B C3B 1.385(15) . ?
C4B C5B 1.396(17) . ?
C4B H4BA 0.9500 . ?
C1B C6B 1.433(13) . ?
C3A C4A 1.356(14) . ?
C3A H3A 0.9500 . ?
C6B C5B 1.379(14) . ?
C5A C4A 1.396(15) . ?
C5A H5A 0.9500 . ?
C4A H4A 0.9500 . ?
N3A O4A 1.381(10) . ?
C4 C5 1.408(17) . ?
C4 H4 0.9500 . ?
C3B H3B 0.9500 . ?
C5B H5B 0.9500 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C5 C6 1.352(15) . ?
C5 H5 0.9500 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
O4 H4C 0.8400 . ?
C10 C11 1.517(13) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
O4A H4A1 0.8400 . ?
C11 H11G 0.9800 . ?
C11 H11H 0.9800 . ?
C11 H11I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Sm1 O3 138.8(2) . . ?
O2 Sm1 O2A 89.9(2) . . ?
O3 Sm1 O2A 87.0(2) . . ?
O2 Sm1 O3B 137.4(2) . . ?
O3 Sm1 O3B 66.0(2) . . ?
O2A Sm1 O3B 130.98(19) . . ?
O2 Sm1 N1 74.5(2) . . ?
O3 Sm1 N1 64.8(2) . . ?
O2A Sm1 N1 77.7(2) . . ?
O3B Sm1 N1 119.8(2) . . ?
O2 Sm1 O2S 142.4(2) . . ?
O3 Sm1 O2S 72.9(2) . . ?
O2A Sm1 O2S 68.94(19) . . ?
O3B Sm1 O2S 64.42(19) . . ?
N1 Sm1 O2S 126.7(2) . . ?
O2 Sm1 O1S 79.3(2) . . ?
O3 Sm1 O1S 81.6(2) . . ?
O2A Sm1 O1S 147.5(2) . . ?
O3B Sm1 O1S 70.7(2) . . ?
N1 Sm1 O1S 69.8(2) . . ?
O2S Sm1 O1S 134.3(2) . . ?
O2 Sm1 N3B 82.4(2) . . ?
O3 Sm1 N3B 124.5(2) . . ?
O2A Sm1 N3B 138.4(2) . . ?
O3B Sm1 N3B 59.8(2) . . ?
N1 Sm1 N3B 137.2(2) . . ?
O2S Sm1 N3B 93.2(2) . . ?
O1S Sm1 N3B 70.9(2) . . ?
O2 Sm1 N3A 83.0(2) . . ?
O3 Sm1 N3A 133.5(2) . . ?
O2A Sm1 N3A 70.7(2) . . ?
O3B Sm1 N3A 98.4(2) . . ?
N1 Sm1 N3A 140.9(2) . . ?
O2S Sm1 N3A 61.2(2) . . ?
O1S Sm1 N3A 136.8(2) . . ?
N3B Sm1 N3A 67.9(2) . . ?
O2 Sm1 Sm2 171.46(16) . 2_665 ?
O3 Sm1 Sm2 37.95(15) . 2_665 ?
O2A Sm1 Sm2 97.34(14) . 2_665 ?
O3B Sm1 Sm2 37.10(14) . 2_665 ?
N1 Sm1 Sm2 102.64(17) . 2_665 ?
O2S Sm1 Sm2 45.55(13) . 2_665 ?
O1S Sm1 Sm2 92.13(15) . 2_665 ?
N3B Sm1 Sm2 94.99(17) . 2_665 ?
N3A Sm1 Sm2 103.60(18) . 2_665 ?
O2 Sm1 Sm2 120.84(17) . . ?
O3 Sm1 Sm2 72.41(15) . . ?
O2A Sm1 Sm2 33.35(14) . . ?
O3B Sm1 Sm2 97.85(14) . . ?
N1 Sm1 Sm2 98.31(18) . . ?
O2S Sm1 Sm2 36.49(13) . . ?
O1S Sm1 Sm2 154.01(15) . . ?
N3B Sm1 Sm2 124.45(16) . . ?
N3A Sm1 Sm2 66.56(18) . . ?
Sm2 Sm1 Sm2 67.30(3) 2_665 . ?
O1B Sm2 O2A 78.7(2) . . ?
O1B Sm2 O3B 115.6(2) . 2_665 ?
O2A Sm2 O3B 143.0(2) . 2_665 ?
O1B Sm2 O3 117.2(2) . 2_665 ?
O2A Sm2 O3 141.7(2) . 2_665 ?
O3B Sm2 O3 64.62(19) 2_665 2_665 ?
O1B Sm2 O2S 117.3(2) . . ?
O2A Sm2 O2S 70.11(19) . . ?
O3B Sm2 O2S 122.12(19) 2_665 . ?
O3 Sm2 O2S 71.7(2) 2_665 . ?
O1B Sm2 N1A 116.8(2) . . ?
O2A Sm2 N1A 65.8(2) . . ?
O3B Sm2 N1A 77.6(2) 2_665 . ?
O3 Sm2 N1A 123.2(2) 2_665 . ?
O2S Sm2 N1A 97.9(2) . . ?
O1B Sm2 N2E 68.4(2) . . ?
O2A Sm2 N2E 100.3(2) . . ?
O3B Sm2 N2E 59.9(2) 2_665 . ?
O3 Sm2 N2E 117.9(2) 2_665 . ?
O2S Sm2 N2E 166.4(2) . . ?
N1A Sm2 N2E 68.9(2) . . ?
O1B Sm2 O2S 174.2(2) . 2_665 ?
O2A Sm2 O2S 100.90(19) . 2_665 ?
O3B Sm2 O2S 61.33(18) 2_665 2_665 ?
O3 Sm2 O2S 66.63(18) 2_665 2_665 ?
O2S Sm2 O2S 67.6(2) . 2_665 ?
N1A Sm2 O2S 58.3(2) . 2_665 ?
N2E Sm2 O2S 106.1(2) . 2_665 ?
O1B Sm2 N3 63.3(2) . . ?
O2A Sm2 N3 113.1(2) . . ?
O3B Sm2 N3 103.5(2) 2_665 . ?
O3 Sm2 N3 57.1(2) 2_665 . ?
O2S Sm2 N3 81.0(2) . . ?
N1A Sm2 N3 178.7(2) . . ?
N2E Sm2 N3 112.1(2) . . ?
O2S Sm2 N3 121.7(2) 2_665 . ?
O1B Sm2 Sm1 140.19(16) . 2_665 ?
O2A Sm2 Sm1 141.04(14) . 2_665 ?
O3B Sm2 Sm1 38.01(14) 2_665 2_665 ?
O3 Sm2 Sm1 35.39(13) 2_665 2_665 ?
O2S Sm2 Sm1 85.00(14) . 2_665 ?
N1A Sm2 Sm1 89.60(16) . 2_665 ?
N2E Sm2 Sm1 97.88(16) . 2_665 ?
O2S Sm2 Sm1 40.64(12) 2_665 2_665 ?
N3 Sm2 Sm1 91.00(16) . 2_665 ?
O1B Sm2 Sm1 103.31(17) . . ?
O2A Sm2 Sm1 33.98(14) . . ?
O3B Sm2 Sm1 139.26(14) 2_665 . ?
O3 Sm2 Sm1 108.45(14) 2_665 . ?
O2S Sm2 Sm1 37.04(13) . . ?
N1A Sm2 Sm1 74.35(17) . . ?
N2E Sm2 Sm1 131.43(16) . . ?
O2S Sm2 Sm1 78.81(12) 2_665 . ?
N3 Sm2 Sm1 104.39(18) . . ?
Sm1 Sm2 Sm1 112.70(3) 2_665 . ?
C9A N2A N1A 111.8(7) . . ?
C9A O2S Sm2 119.7(5) 2_665 . ?
C9A O2S Sm1 109.2(5) 2_665 . ?
Sm2 O2S Sm1 106.5(2) . . ?
C9A O2S Sm2 112.0(5) 2_665 2_665 ?
Sm2 O2S Sm2 112.4(2) . 2_665 ?
Sm1 O2S Sm2 93.82(19) . 2_665 ?
C9B N2B N2E 110.4(7) . 2_665 ?
C6A O1A C7A 115.9(8) . . ?
C1S O1S Sm1 132.1(6) . . ?
C1S O1S H1 107(8) . . ?
Sm1 O1S H1 120(8) . . ?
C8A N1A N2A 112.9(7) . . ?
C8A N1A Sm2 124.0(6) . . ?
N2A N1A Sm2 121.7(5) . . ?
C9B O3B Sm2 122.2(5) . 2_665 ?
C9B O3B Sm1 127.0(5) . . ?
Sm2 O3B Sm1 104.9(2) 2_665 . ?
N2A C9A O2S 126.9(8) . 2_665 ?
N2A C9A C10A 117.4(8) . . ?
O2S C9A C10A 115.6(7) 2_665 . ?
O3B C9B N2B 123.2(8) . . ?
O3B C9B C10B 117.4(8) . . ?
N2B C9B C10B 119.4(8) . . ?
C8B N2E N2B 114.0(8) . 2_665 ?
C8B N2E Sm2 128.8(6) . . ?
N2B N2E Sm2 116.7(5) 2_665 . ?
C1A O2A Sm2 117.3(5) . . ?
C1A O2A Sm1 128.1(5) . . ?
Sm2 O2A Sm1 112.7(2) . . ?
N3B O4B H4B 109.5 . . ?
C9 O3 Sm1 118.3(5) . . ?
C9 O3 Sm2 131.3(5) . 2_665 ?
Sm1 O3 Sm2 106.7(2) . 2_665 ?
C6B O7B C7B 116.4(9) . . ?
C10B C11B H11A 109.5 . . ?
C10B C11B H11B 109.5 . . ?
H11A C11B H11B 109.5 . . ?
C10B C11B H11C 109.5 . . ?
H11A C11B H11C 109.5 . . ?
H11B C11B H11C 109.5 . . ?
C10 N3 O4 114.4(8) . . ?
C10 N3 Sm2 122.3(6) . . ?
O4 N3 Sm2 122.4(6) . . ?
O2 C1 C2 124.5(8) . . ?
O2 C1 C6 118.5(9) . . ?
C2 C1 C6 117.1(9) . . ?
C3A C2A C1A 120.3(9) . . ?
C3A C2A C8A 118.8(9) . . ?
C1A C2A C8A 120.9(8) . . ?
C10B N3B O4B 112.9(8) . . ?
C10B N3B Sm1 125.6(6) . . ?
O4B N3B Sm1 121.2(6) . . ?
N3A C10A C11A 124.6(8) 2_665 . ?
N3A C10A C9A 113.0(8) 2_665 . ?
C11A C10A C9A 122.0(8) . . ?
C1B O1B Sm2 141.8(6) . . ?
O2A C1A C2A 121.6(8) . . ?
O2A C1A C6A 121.3(8) . . ?
C2A C1A C6A 117.1(8) . . ?
C8 N1 N2 113.9(8) . . ?
C8 N1 Sm1 129.1(6) . . ?
N2 N1 Sm1 117.0(5) . . ?
C1 O2 Sm1 137.7(6) . . ?
C5A C6A O1A 124.4(9) . . ?
C5A C6A C1A 121.1(9) . . ?
O1A C6A C1A 114.6(8) . . ?
N1A C8A C2A 123.9(9) . . ?
N1A C8A H8A 118.0 . . ?
C2A C8A H8A 118.0 . . ?
C6 O1 C7 116.6(9) . . ?
C9 N2 N1 111.0(7) . . ?
N3B C10B C11B 125.5(8) . . ?
N3B C10B C9B 109.7(8) . . ?
C11B C10B C9B 124.7(9) . . ?
N1 C8 C2 126.5(9) . . ?
N1 C8 H8 116.7 . . ?
C2 C8 H8 116.7 . . ?
N2E C8B C2B 126.4(10) . . ?
N2E C8B H8B 116.8 . . ?
C2B C8B H8B 116.8 . . ?
C4 C3 C2 120.9(11) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C1 C2 C3 120.4(9) . . ?
C1 C2 C8 124.1(9) . . ?
C3 C2 C8 115.5(9) . . ?
C3B C2B C1B 120.2(9) . . ?
C3B C2B C8B 118.6(10) . . ?
C1B C2B C8B 121.0(9) . . ?
N2 C9 O3 125.7(8) . . ?
N2 C9 C10 118.4(8) . 2_665 ?
O3 C9 C10 115.8(8) . 2_665 ?
C3B C4B C5B 120.7(10) . . ?
C3B C4B H4BA 119.6 . . ?
C5B C4B H4BA 119.6 . . ?
O1B C1B C2B 123.7(8) . . ?
O1B C1B C6B 118.9(9) . . ?
C2B C1B C6B 117.3(9) . . ?
C4A C3A C2A 120.4(10) . . ?
C4A C3A H3A 119.8 . . ?
C2A C3A H3A 119.8 . . ?
O7B C6B C5B 126.1(9) . . ?
O7B C6B C1B 112.7(9) . . ?
C5B C6B C1B 121.2(10) . . ?
C6A C5A C4A 120.1(10) . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C3A C4A C5A 121.0(10) . . ?
C3A C4A H4A 119.5 . . ?
C5A C4A H4A 119.5 . . ?
C10A N3A O4A 115.8(8) 2_665 . ?
C10A N3A Sm1 115.5(6) 2_665 . ?
O4A N3A Sm1 123.8(6) . . ?
C3 C4 C5 119.3(10) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C2B C3B C4B 120.9(11) . . ?
C2B C3B H3B 119.5 . . ?
C4B C3B H3B 119.5 . . ?
C6B C5B C4B 119.5(10) . . ?
C6B C5B H5B 120.3 . . ?
C4B C5B H5B 120.3 . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C6 C5 C4 119.9(10) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
O1A C7A H7AA 109.5 . . ?
O1A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
O1A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C5 C6 O1 124.0(9) . . ?
C5 C6 C1 122.5(11) . . ?
O1 C6 C1 113.5(9) . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 O4 H4C 109.5 . . ?
N3 C10 C9 113.0(8) . 2_665 ?
N3 C10 C11 125.9(9) . . ?
C9 C10 C11 120.5(8) 2_665 . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O7B C7B H7BA 109.5 . . ?
O7B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
O7B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
N3A O4A H4A1 109.5 . . ?
C10 C11 H11G 109.5 . . ?
C10 C11 H11H 109.5 . . ?
H11G C11 H11H 109.5 . . ?
C10 C11 H11I 109.5 . . ?
H11G C11 H11I 109.5 . . ?
H11H C11 H11I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9A N2A N1A C8A -166.5(8) . . . . ?
C9A N2A N1A Sm2 26.1(9) . . . . ?
N1A N2A C9A O2S 0.1(12) . . . 2_665 ?
N1A N2A C9A C10A -175.7(7) . . . . ?
Sm2 O3B C9B N2B -25.4(11) 2_665 . . . ?
Sm1 O3B C9B N2B -174.2(6) . . . . ?
Sm2 O3B C9B C10B 155.8(6) 2_665 . . . ?
Sm1 O3B C9B C10B 7.1(10) . . . . ?
N2E N2B C9B O3B 2.2(11) 2_665 . . . ?
N2E N2B C9B C10B -179.0(7) 2_665 . . . ?
N2A C9A C10A N3A 156.7(8) . . . 2_665 ?
O2S C9A C10A N3A -19.5(11) 2_665 . . 2_665 ?
N2A C9A C10A C11A -16.7(13) . . . . ?
O2S C9A C10A C11A 167.1(9) 2_665 . . . ?
Sm2 O2A C1A C2A 63.3(9) . . . . ?
Sm1 O2A C1A C2A -99.5(9) . . . . ?
Sm2 O2A C1A C6A -118.4(8) . . . . ?
Sm1 O2A C1A C6A 78.9(9) . . . . ?
C3A C2A C1A O2A 177.2(8) . . . . ?
C8A C2A C1A O2A -0.4(13) . . . . ?
C3A C2A C1A C6A -1.1(13) . . . . ?
C8A C2A C1A C6A -178.8(8) . . . . ?
C2 C1 O2 Sm1 17.7(14) . . . . ?
C6 C1 O2 Sm1 -162.7(7) . . . . ?
C7A O1A C6A C5A -6.6(13) . . . . ?
C7A O1A C6A C1A 172.4(8) . . . . ?
O2A C1A C6A C5A -178.3(8) . . . . ?
C2A C1A C6A C5A 0.1(13) . . . . ?
O2A C1A C6A O1A 2.7(12) . . . . ?
C2A C1A C6A O1A -179.0(7) . . . . ?
N2A N1A C8A C2A 177.6(8) . . . . ?
Sm2 N1A C8A C2A -15.4(13) . . . . ?
C3A C2A C8A N1A 159.1(9) . . . . ?
C1A C2A C8A N1A -23.1(14) . . . . ?
C8 N1 N2 C9 174.3(8) . . . . ?
Sm1 N1 N2 C9 -7.5(9) . . . . ?
O4B N3B C10B C11B -2.0(13) . . . . ?
Sm1 N3B C10B C11B 171.7(7) . . . . ?
O4B N3B C10B C9B -178.7(7) . . . . ?
Sm1 N3B C10B C9B -5.0(10) . . . . ?
O3B C9B C10B N3B -1.0(11) . . . . ?
N2B C9B C10B N3B -179.8(8) . . . . ?
O3B C9B C10B C11B -177.7(8) . . . . ?
N2B C9B C10B C11B 3.5(13) . . . . ?
N2 N1 C8 C2 169.7(8) . . . . ?
Sm1 N1 C8 C2 -8.2(14) . . . . ?
N2B N2E C8B C2B -172.2(8) 2_665 . . . ?
Sm2 N2E C8B C2B 16.0(13) . . . . ?
O2 C1 C2 C3 -179.4(9) . . . . ?
C6 C1 C2 C3 1.0(14) . . . . ?
O2 C1 C2 C8 2.7(15) . . . . ?
C6 C1 C2 C8 -176.9(9) . . . . ?
C4 C3 C2 C1 -0.7(16) . . . . ?
C4 C3 C2 C8 177.3(10) . . . . ?
N1 C8 C2 C1 -5.7(16) . . . . ?
N1 C8 C2 C3 176.3(9) . . . . ?
N2E C8B C2B C3B -177.5(9) . . . . ?
N2E C8B C2B C1B 7.8(15) . . . . ?
N1 N2 C9 O3 -7.6(12) . . . . ?
N1 N2 C9 C10 169.0(8) . . . 2_665 ?
Sm1 O3 C9 N2 20.1(12) . . . . ?
Sm2 O3 C9 N2 175.0(6) 2_665 . . . ?
Sm1 O3 C9 C10 -156.7(6) . . . 2_665 ?
Sm2 O3 C9 C10 -1.7(12) 2_665 . . 2_665 ?
Sm2 O1B C1B C2B -27.9(14) . . . . ?
Sm2 O1B C1B C6B 156.1(7) . . . . ?
C3B C2B C1B O1B 178.5(9) . . . . ?
C8B C2B C1B O1B -6.9(14) . . . . ?
C3B C2B C1B C6B -5.4(14) . . . . ?
C8B C2B C1B C6B 169.1(9) . . . . ?
C1A C2A C3A C4A 1.6(15) . . . . ?
C8A C2A C3A C4A 179.3(9) . . . . ?
C7B O7B C6B C5B -5.8(15) . . . . ?
C7B O7B C6B C1B 174.0(9) . . . . ?
O1B C1B C6B O7B -0.2(12) . . . . ?
C2B C1B C6B O7B -176.4(8) . . . . ?
O1B C1B C6B C5B 179.7(9) . . . . ?
C2B C1B C6B C5B 3.4(14) . . . . ?
O1A C6A C5A C4A 179.5(9) . . . . ?
C1A C6A C5A C4A 0.5(15) . . . . ?
C2A C3A C4A C5A -1.0(16) . . . . ?
C6A C5A C4A C3A 0.0(16) . . . . ?
C2 C3 C4 C5 -0.2(17) . . . . ?
C1B C2B C3B C4B 3.1(16) . . . . ?
C8B C2B C3B C4B -171.6(10) . . . . ?
C5B C4B C3B C2B 1.6(17) . . . . ?
O7B C6B C5B C4B -179.2(10) . . . . ?
C1B C6B C5B C4B 1.0(16) . . . . ?
C3B C4B C5B C6B -3.6(17) . . . . ?
C3 C4 C5 C6 0.8(18) . . . . ?
C4 C5 C6 O1 177.5(10) . . . . ?
C4 C5 C6 C1 -0.5(17) . . . . ?
C7 O1 C6 C5 -1.8(15) . . . . ?
C7 O1 C6 C1 176.4(9) . . . . ?
O2 C1 C6 C5 180.0(10) . . . . ?
C2 C1 C6 C5 -0.4(15) . . . . ?
O2 C1 C6 O1 1.7(13) . . . . ?
C2 C1 C6 O1 -178.6(8) . . . . ?
O4 N3 C10 C9 -177.4(8) . . . 2_665 ?
Sm2 N3 C10 C9 -8.0(11) . . . 2_665 ?
O4 N3 C10 C11 -5.7(15) . . . . ?
Sm2 N3 C10 C11 163.7(8) . . . . ?

####################################################################### 
# 
# 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_mo_MUAEr4_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2285812'
loop_
_audit_author_name
_audit_author_address
'Muhammad Usman Anwar'
;University of Nizwa
Oman
;
_audit_update_record             
;
2023-07-31 deposited with the CCDC.	2023-11-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_mo_MUAEr4_1_0m_a    
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.32 Report
RESPONSE: The alert was due to there is q peak near metal centre and is not
assigned to any element. Such residual density is likely not from unaccounted 
atom types.

;
# end Validation Reply Form
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H74 Er4 N18 O26'
_chemical_formula_sum            'C68 H74 Er4 N18 O26'
_chemical_formula_weight         2228.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3514(4)
_cell_length_b                   12.0481(5)
_cell_length_c                   14.3157(5)
_cell_angle_alpha                85.452(2)
_cell_angle_beta                 75.0480(10)
_cell_angle_gamma                75.516(2)
_cell_volume                     1831.22(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      24.74

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.034
_exptl_absorpt_coefficient_mu    4.632
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5803
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34280
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.881
_diffrn_reflns_theta_max         24.751
_diffrn_reflns_theta_full        24.751
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6269
_reflns_number_gt                5079
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0586P)²+17.3905P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6269
_refine_ls_number_parameters     542
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.1069
_refine_ls_wR_factor_gt          0.0916
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.65919(3) 0.03757(3) 0.39653(2) 0.01523(11) Uani 1 1 d . . . . .
Er2 Er 0.30831(3) 0.15471(3) 0.38520(2) 0.01361(11) Uani 1 1 d . . . . .
O1 O 0.7902(7) 0.0532(6) 0.0609(4) 0.0427(17) Uani 1 1 d . . . . .
O2 O 0.7640(5) 0.0643(5) 0.2461(4) 0.0257(12) Uani 1 1 d . . . . .
O3 O 0.7769(5) -0.0127(4) 0.5129(3) 0.0176(11) Uani 1 1 d . . . . .
O4 O 0.8537(6) -0.0809(5) 0.7646(4) 0.0306(13) Uani 1 1 d D . . . .
H1E H 0.837(10) -0.144(4) 0.773(8) 0.046 Uiso 1 1 d D U . . .
O5 O 0.5299(5) 0.2535(5) 0.1554(4) 0.0257(12) Uani 1 1 d . . . . .
O6 O 0.5141(4) 0.1836(4) 0.3411(3) 0.0169(10) Uani 1 1 d . . . . .
O7 O 0.5352(4) 0.0167(4) 0.5878(3) 0.0164(10) Uani 1 1 d . . . . .
O8 O 0.5759(6) -0.0630(5) 0.8554(4) 0.0322(14) Uani 1 1 d D . . . .
H1D H 0.591(10) -0.133(2) 0.859(8) 0.048 Uiso 1 1 d D U . . .
O9 O 0.2436(5) 0.3138(5) 0.0887(4) 0.0309(13) Uani 1 1 d . . . . .
O10 O 0.2562(5) 0.2667(4) 0.2654(4) 0.0222(12) Uani 1 1 d . . . . .
O11 O 0.3173(5) 0.1581(4) 0.5419(3) 0.0183(11) Uani 1 1 d . . . . .
O12 O 0.2166(7) 0.1408(6) 0.8230(4) 0.0392(16) Uani 1 1 d D . . . .
H1 H 0.226(11) 0.070(2) 0.827(9) 0.059 Uiso 1 1 d D U . . .
O13 O 0.0785(5) 0.2382(5) 0.4637(4) 0.0238(12) Uani 1 1 d D . . . .
H1F H 0.028(7) 0.198(7) 0.477(7) 0.036 Uiso 1 1 d D U . . .
N1 N 0.8347(6) 0.1399(5) 0.3925(4) 0.0201(14) Uani 1 1 d . . . . .
N2 N 0.8759(6) 0.1352(5) 0.4792(4) 0.0179(13) Uani 1 1 d . . . . .
N3 N 0.8290(6) -0.0544(6) 0.6747(4) 0.0198(14) Uani 1 1 d . . . . .
N4 N 0.5768(6) 0.2085(6) 0.5061(4) 0.0206(14) Uani 1 1 d . . . . .
N5 N 0.5626(6) 0.1982(5) 0.6070(4) 0.0198(14) Uani 1 1 d . . . . .
N6 N 0.5713(6) -0.0332(6) 0.7605(4) 0.0208(14) Uani 1 1 d . . . . .
N7 N 0.2759(6) 0.3457(5) 0.4417(4) 0.0202(14) Uani 1 1 d . . . . .
N8 N 0.2561(6) 0.3564(5) 0.5427(5) 0.0222(14) Uani 1 1 d . . . . .
N9 N 0.2573(7) 0.1497(6) 0.7238(4) 0.0284(16) Uani 1 1 d . . . . .
C1 C 0.8158(12) 0.0338(10) -0.0402(7) 0.057(3) Uani 1 1 d . . . . .
H1A H 0.791607 -0.036147 -0.049996 0.086 Uiso 1 1 calc R U . . .
H1B H 0.905722 0.025155 -0.069374 0.086 Uiso 1 1 calc R U . . .
H1C H 0.767756 0.099131 -0.070620 0.086 Uiso 1 1 calc R U . . .
C2 C 0.8367(8) 0.1364(8) 0.0891(6) 0.034(2) Uani 1 1 d . . . . .
C3 C 0.8940(9) 0.2114(9) 0.0290(7) 0.043(3) Uani 1 1 d . . . . .
H3 H 0.904010 0.209083 -0.038874 0.052 Uiso 1 1 calc R U . . .
C4 C 0.9376(9) 0.2909(11) 0.0669(8) 0.053(3) Uani 1 1 d . . . . .
H4 H 0.975112 0.344586 0.025107 0.064 Uiso 1 1 calc R U . . .
C5 C 0.9271(8) 0.2929(9) 0.1650(7) 0.039(2) Uani 1 1 d . . . . .
H5 H 0.957480 0.347837 0.190094 0.047 Uiso 1 1 calc R U . . .
C6 C 0.8721(8) 0.2147(7) 0.2277(6) 0.0288(19) Uani 1 1 d . . . . .
C7 C 0.8203(7) 0.1361(7) 0.1917(5) 0.0234(17) Uani 1 1 d . . . . .
C8 C 0.8830(7) 0.2076(7) 0.3265(6) 0.0250(17) Uani 1 1 d . . . . .
H8 H 0.928466 0.255351 0.344441 0.030 Uiso 1 1 calc R U . . .
C9 C 0.8382(7) 0.0550(7) 0.5351(5) 0.0194(16) Uani 1 1 d . . . . .
C10 C 0.8684(7) 0.0318(7) 0.6319(5) 0.0206(16) Uani 1 1 d . . . . .
C11 C 0.9335(8) 0.1028(8) 0.6718(6) 0.0283(18) Uani 1 1 d . . . . .
H11A H 1.009445 0.111467 0.623370 0.043 Uiso 1 1 calc R U . . .
H11B H 0.956617 0.065051 0.729962 0.043 Uiso 1 1 calc R U . . .
H11C H 0.877364 0.178462 0.688481 0.043 Uiso 1 1 calc R U . . .
C12 C 0.5543(8) 0.2834(8) 0.0555(6) 0.032(2) Uani 1 1 d . . . . .
H12A H 0.539508 0.224563 0.019390 0.048 Uiso 1 1 calc R U . . .
H12B H 0.641787 0.288808 0.032103 0.048 Uiso 1 1 calc R U . . .
H12C H 0.498330 0.357528 0.046074 0.048 Uiso 1 1 calc R U . . .
C13 C 0.5553(7) 0.3225(6) 0.2157(6) 0.0205(16) Uani 1 1 d . . . . .
C14 C 0.5849(8) 0.4265(8) 0.1864(6) 0.0306(19) Uani 1 1 d . . . . .
H14 H 0.588647 0.453275 0.121757 0.037 Uiso 1 1 calc R U . . .
C15 C 0.6094(8) 0.4922(8) 0.2525(7) 0.036(2) Uani 1 1 d . . . . .
H15 H 0.628182 0.564235 0.232625 0.044 Uiso 1 1 calc R U . . .
C16 C 0.6066(8) 0.4539(7) 0.3444(6) 0.0277(18) Uani 1 1 d . . . . .
H16 H 0.625098 0.498821 0.387878 0.033 Uiso 1 1 calc R U . . .
C17 C 0.5762(7) 0.3469(7) 0.3768(6) 0.0242(17) Uani 1 1 d . . . . .
C18 C 0.5476(6) 0.2818(7) 0.3122(5) 0.0185(16) Uani 1 1 d . . . . .
C19 C 0.5708(7) 0.3128(7) 0.4763(6) 0.0227(17) Uani 1 1 d . . . . .
H19 H 0.562555 0.369536 0.521579 0.027 Uiso 1 1 calc R U . . .
C20 C 0.5428(6) 0.1014(6) 0.6392(5) 0.0173(15) Uani 1 1 d . . . . .
C21 C 0.5382(7) 0.0754(7) 0.7436(6) 0.0229(17) Uani 1 1 d . . . . .
C22 C 0.5115(9) 0.1671(7) 0.8149(6) 0.034(2) Uani 1 1 d . . . . .
H22A H 0.528109 0.237536 0.780865 0.051 Uiso 1 1 calc R U . . .
H22B H 0.565380 0.142884 0.859912 0.051 Uiso 1 1 calc R U . . .
H22C H 0.423191 0.181317 0.850847 0.051 Uiso 1 1 calc R U . . .
C23 C 0.2428(9) 0.3362(9) -0.0101(6) 0.040(2) Uani 1 1 d . . . . .
H23A H 0.231519 0.268875 -0.037711 0.060 Uiso 1 1 calc R U . . .
H23B H 0.322744 0.353087 -0.045666 0.060 Uiso 1 1 calc R U . . .
H23C H 0.173736 0.402200 -0.015104 0.060 Uiso 1 1 calc R U . . .
C24 C 0.2447(8) 0.4035(9) 0.1407(6) 0.035(2) Uani 1 1 d . . . . .
C25 C 0.2415(9) 0.5140(8) 0.1057(7) 0.038(2) Uani 1 1 d . . . . .
H25 H 0.235760 0.532331 0.041008 0.045 Uiso 1 1 calc R U . . .
C26 C 0.2464(10) 0.5993(8) 0.1642(7) 0.041(2) Uani 1 1 d . . . . .
H26 H 0.242882 0.675422 0.139861 0.049 Uiso 1 1 calc R U . . .
C27 C 0.2564(9) 0.5721(7) 0.2568(6) 0.034(2) Uani 1 1 d . . . . .
H27 H 0.261750 0.629521 0.296243 0.041 Uiso 1 1 calc R U . . .
C28 C 0.2589(7) 0.4596(7) 0.2949(5) 0.0243(17) Uani 1 1 d . . . . .
C29 C 0.2535(7) 0.3731(7) 0.2371(6) 0.0232(17) Uani 1 1 d . . . . .
C30 C 0.2642(7) 0.4422(7) 0.3950(6) 0.0239(17) Uani 1 1 d . . . . .
H30 H 0.258624 0.508206 0.429613 0.029 Uiso 1 1 calc R U . . .
C31 C 0.2735(7) 0.2565(7) 0.5842(5) 0.0204(16) Uani 1 1 d . . . . .
C32 C 0.2328(8) 0.2523(7) 0.6913(6) 0.0239(17) Uani 1 1 d . . . . .
C33 C 0.1580(10) 0.3547(8) 0.7485(6) 0.039(2) Uani 1 1 d . . . . .
H33A H 0.178018 0.423750 0.713872 0.059 Uiso 1 1 calc R U . . .
H33B H 0.178200 0.349284 0.811529 0.059 Uiso 1 1 calc R U . . .
H33C H 0.068420 0.358840 0.757979 0.059 Uiso 1 1 calc R U . . .
C34 C 0.0018(9) 0.3530(8) 0.4765(8) 0.043(2) Uani 1 1 d . . . . .
H34A H -0.086769 0.351380 0.488499 0.064 Uiso 1 1 calc R U . . .
H34B H 0.024829 0.398779 0.417952 0.064 Uiso 1 1 calc R U . . .
H34C H 0.014930 0.387186 0.531698 0.064 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O2 2.217(5) . ?
Er1 O6 2.333(5) . ?
Er1 O3 2.347(5) . ?
Er1 O7 2.406(5) 2_656 ?
Er1 O11 2.426(5) 2_656 ?
Er1 N4 2.523(6) . ?
Er1 N1 2.579(6) . ?
Er1 O7 2.761(5) . ?
Er1 N9 2.768(7) 2_656 ?
Er1 Er2 3.7797(4) 2_656 ?
Er1 Er2 3.9201(4) . ?
Er2 O10 2.206(5) . ?
Er2 O11 2.275(5) . ?
Er2 O6 2.364(5) . ?
Er2 O3 2.386(5) 2_656 ?
Er2 N7 2.409(6) . ?
Er2 O7 2.442(5) 2_656 ?
Er2 N6 2.525(6) 2_656 ?
Er2 N3 2.534(6) 2_656 ?
Er2 O13 2.536(5) . ?
O1 C2 1.374(12) . ?
O1 C1 1.427(11) . ?
O2 C7 1.295(9) . ?
O3 C9 1.301(9) . ?
O4 N3 1.384(8) . ?
O5 C13 1.372(10) . ?
O5 C12 1.420(9) . ?
O6 C18 1.335(9) . ?
O7 C20 1.336(9) . ?
O8 N6 1.389(8) . ?
O9 C24 1.364(11) . ?
O9 C23 1.421(10) . ?
O10 C29 1.309(9) . ?
O11 C31 1.297(9) . ?
O12 N9 1.380(9) . ?
O13 C34 1.436(10) . ?
N1 C8 1.301(10) . ?
N1 N2 1.428(8) . ?
N2 C9 1.290(10) . ?
N3 C10 1.282(10) . ?
N4 C19 1.286(10) . ?
N4 N5 1.411(9) . ?
N5 C20 1.271(10) . ?
N6 C21 1.290(10) . ?
N7 C30 1.290(10) . ?
N7 N8 1.415(9) . ?
N8 C31 1.292(10) . ?
N9 C32 1.275(11) . ?
C2 C3 1.365(13) . ?
C2 C7 1.432(11) . ?
C3 C4 1.384(16) . ?
C4 C5 1.379(14) . ?
C5 C6 1.398(12) . ?
C6 C7 1.422(12) . ?
C6 C8 1.446(11) . ?
C9 C10 1.500(10) . ?
C10 C11 1.489(11) . ?
C13 C14 1.383(11) . ?
C13 C18 1.417(11) . ?
C14 C15 1.401(13) . ?
C15 C16 1.354(12) . ?
C16 C17 1.429(10) . ?
C17 C18 1.404(11) . ?
C17 C19 1.441(11) . ?
C20 C21 1.492(11) . ?
C21 C22 1.485(11) . ?
C24 C25 1.380(13) . ?
C24 C29 1.422(12) . ?
C25 C26 1.396(14) . ?
C26 C27 1.367(13) . ?
C27 C28 1.416(12) . ?
C28 C29 1.403(12) . ?
C28 C30 1.447(11) . ?
C31 C32 1.484(10) . ?
C32 C33 1.480(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Er1 O6 78.23(18) . . ?
O2 Er1 O3 116.83(19) . . ?
O6 Er1 O3 144.55(17) . . ?
O2 Er1 O7 115.28(18) . 2_656 ?
O6 Er1 O7 68.76(16) . 2_656 ?
O3 Er1 O7 122.46(16) . 2_656 ?
O2 Er1 O11 117.37(18) . 2_656 ?
O6 Er1 O11 140.35(16) . 2_656 ?
O3 Er1 O11 64.06(16) . 2_656 ?
O7 Er1 O11 71.69(16) 2_656 2_656 ?
O2 Er1 N4 117.7(2) . . ?
O6 Er1 N4 67.26(18) . . ?
O3 Er1 N4 77.52(19) . . ?
O7 Er1 N4 98.61(18) 2_656 . ?
O11 Er1 N4 122.49(18) 2_656 . ?
O2 Er1 N1 68.6(2) . . ?
O6 Er1 N1 101.17(18) . . ?
O3 Er1 N1 61.05(18) . . ?
O7 Er1 N1 167.09(19) 2_656 . ?
O11 Er1 N1 118.37(18) 2_656 . ?
N4 Er1 N1 69.40(19) . . ?
O2 Er1 O7 175.83(17) . . ?
O6 Er1 O7 101.54(16) . . ?
O3 Er1 O7 61.05(15) . . ?
O7 Er1 O7 68.22(17) 2_656 . ?
O11 Er1 O7 65.44(15) 2_656 . ?
N4 Er1 O7 58.77(17) . . ?
N1 Er1 O7 107.44(17) . . ?
O2 Er1 N9 62.8(2) . 2_656 ?
O6 Er1 N9 111.63(19) . 2_656 ?
O3 Er1 N9 103.66(19) . 2_656 ?
O7 Er1 N9 79.85(19) 2_656 2_656 ?
O11 Er1 N9 57.52(18) 2_656 2_656 ?
N4 Er1 N9 178.40(19) . 2_656 ?
N1 Er1 N9 112.1(2) . 2_656 ?
O7 Er1 N9 120.78(17) . 2_656 ?
O2 Er1 Er2 140.48(14) . 2_656 ?
O6 Er1 Er2 141.15(12) . 2_656 ?
O3 Er1 Er2 37.37(12) . 2_656 ?
O7 Er1 Er2 85.85(11) 2_656 2_656 ?
O11 Er1 Er2 35.15(11) 2_656 2_656 ?
N4 Er1 Er2 89.20(14) . 2_656 ?
N1 Er1 Er2 98.41(14) . 2_656 ?
O7 Er1 Er2 40.18(10) . 2_656 ?
N9 Er1 Er2 91.13(14) 2_656 2_656 ?
O2 Er1 Er2 102.76(14) . . ?
O6 Er1 Er2 33.66(11) . . ?
O3 Er1 Er2 139.00(12) . . ?
O7 Er1 Er2 36.35(12) 2_656 . ?
O11 Er1 Er2 107.62(11) 2_656 . ?
N4 Er1 Er2 74.94(14) . . ?
N1 Er1 Er2 131.93(14) . . ?
O7 Er1 Er2 78.73(10) . . ?
N9 Er1 Er2 103.50(15) 2_656 . ?
Er2 Er1 Er2 112.435(9) 2_656 . ?
O10 Er2 O11 142.38(18) . . ?
O10 Er2 O6 91.59(18) . . ?
O11 Er2 O6 87.17(17) . . ?
O10 Er2 O3 134.92(18) . 2_656 ?
O11 Er2 O3 65.76(17) . 2_656 ?
O6 Er2 O3 130.94(17) . 2_656 ?
O10 Er2 N7 76.0(2) . . ?
O11 Er2 N7 66.9(2) . . ?
O6 Er2 N7 77.83(19) . . ?
O3 Er2 N7 121.26(18) 2_656 . ?
O10 Er2 O7 139.81(17) . 2_656 ?
O11 Er2 O7 73.27(17) . 2_656 ?
O6 Er2 O7 67.67(16) . 2_656 ?
O3 Er2 O7 65.70(16) 2_656 2_656 ?
N7 Er2 O7 127.84(19) . 2_656 ?
O10 Er2 N6 78.0(2) . 2_656 ?
O11 Er2 N6 136.30(19) . 2_656 ?
O6 Er2 N6 72.47(19) . 2_656 ?
O3 Er2 N6 99.00(19) 2_656 2_656 ?
N7 Er2 N6 139.6(2) . 2_656 ?
O7 Er2 N6 63.33(18) 2_656 2_656 ?
O10 Er2 N3 76.47(19) . 2_656 ?
O11 Er2 N3 125.16(18) . 2_656 ?
O6 Er2 N3 140.02(18) . 2_656 ?
O3 Er2 N3 61.48(18) 2_656 2_656 ?
N7 Er2 N3 133.0(2) . 2_656 ?
O7 Er2 N3 97.25(18) 2_656 2_656 ?
N6 Er2 N3 67.8(2) 2_656 2_656 ?
O10 Er2 O13 80.65(19) . . ?
O11 Er2 O13 80.06(18) . . ?
O6 Er2 O13 146.67(17) . . ?
O3 Er2 O13 70.54(18) 2_656 . ?
N7 Er2 O13 68.84(19) . . ?
O7 Er2 O13 135.03(17) 2_656 . ?
N6 Er2 O13 135.64(19) 2_656 . ?
N3 Er2 O13 69.66(18) 2_656 . ?
O10 Er2 Er1 170.54(13) . 2_656 ?
O11 Er2 Er1 37.86(13) . 2_656 ?
O6 Er2 Er1 97.80(12) . 2_656 ?
O3 Er2 Er1 36.66(12) 2_656 2_656 ?
N7 Er2 Er1 104.69(15) . 2_656 ?
O7 Er2 Er1 46.85(11) 2_656 2_656 ?
N6 Er2 Er1 105.97(14) 2_656 2_656 ?
N3 Er2 Er1 96.85(14) 2_656 2_656 ?
O13 Er2 Er1 90.78(13) . 2_656 ?
O10 Er2 Er1 121.83(13) . . ?
O11 Er2 Er1 71.87(12) . . ?
O6 Er2 Er1 33.16(12) . . ?
O3 Er2 Er1 97.93(12) 2_656 . ?
N7 Er2 Er1 98.54(15) . . ?
O7 Er2 Er1 35.73(11) 2_656 . ?
N6 Er2 Er1 70.16(14) 2_656 . ?
N3 Er2 Er1 128.34(14) 2_656 . ?
O13 Er2 Er1 151.92(13) . . ?
Er1 Er2 Er1 67.565(9) 2_656 . ?
C2 O1 C1 117.7(8) . . ?
C7 O2 Er1 142.0(5) . . ?
C9 O3 Er1 122.4(4) . . ?
C9 O3 Er2 127.0(4) . 2_656 ?
Er1 O3 Er2 105.97(18) . 2_656 ?
C13 O5 C12 117.0(6) . . ?
C18 O6 Er1 117.3(4) . . ?
C18 O6 Er2 127.1(4) . . ?
Er1 O6 Er2 113.17(19) . . ?
C20 O7 Er1 122.0(4) . 2_656 ?
C20 O7 Er2 107.9(4) . 2_656 ?
Er1 O7 Er2 107.92(19) 2_656 2_656 ?
C20 O7 Er1 110.2(4) . . ?
Er1 O7 Er1 111.78(17) 2_656 . ?
Er2 O7 Er1 92.96(16) 2_656 . ?
C24 O9 C23 116.8(7) . . ?
C29 O10 Er2 136.7(5) . . ?
C31 O11 Er2 116.6(5) . . ?
C31 O11 Er1 132.4(5) . 2_656 ?
Er2 O11 Er1 106.98(19) . 2_656 ?
C34 O13 Er2 133.6(5) . . ?
C8 N1 N2 113.1(6) . . ?
C8 N1 Er1 129.6(5) . . ?
N2 N1 Er1 116.8(4) . . ?
C9 N2 N1 109.1(6) . . ?
C10 N3 O4 114.4(6) . . ?
C10 N3 Er2 124.3(5) . 2_656 ?
O4 N3 Er2 120.8(4) . 2_656 ?
C19 N4 N5 111.6(6) . . ?
C19 N4 Er1 124.1(5) . . ?
N5 N4 Er1 122.5(5) . . ?
C20 N5 N4 111.6(6) . . ?
C21 N6 O8 114.9(6) . . ?
C21 N6 Er2 115.7(5) . 2_656 ?
O8 N6 Er2 125.3(5) . 2_656 ?
C30 N7 N8 113.9(6) . . ?
C30 N7 Er2 129.8(5) . . ?
N8 N7 Er2 116.0(4) . . ?
C31 N8 N7 110.5(6) . . ?
C32 N9 O12 113.6(7) . . ?
C32 N9 Er1 122.1(5) . 2_656 ?
O12 N9 Er1 123.3(5) . 2_656 ?
C3 C2 O1 125.8(8) . . ?
C3 C2 C7 122.1(9) . . ?
O1 C2 C7 112.1(7) . . ?
C2 C3 C4 119.9(9) . . ?
C5 C4 C3 120.6(9) . . ?
C4 C5 C6 120.6(9) . . ?
C5 C6 C7 120.2(8) . . ?
C5 C6 C8 118.0(8) . . ?
C7 C6 C8 121.4(7) . . ?
O2 C7 C6 123.5(7) . . ?
O2 C7 C2 120.0(8) . . ?
C6 C7 C2 116.5(7) . . ?
N1 C8 C6 124.2(8) . . ?
N2 C9 O3 124.5(7) . . ?
N2 C9 C10 120.3(7) . . ?
O3 C9 C10 115.2(6) . . ?
N3 C10 C11 125.6(7) . . ?
N3 C10 C9 111.2(6) . . ?
C11 C10 C9 123.2(7) . . ?
O5 C13 C14 123.2(7) . . ?
O5 C13 C18 115.8(6) . . ?
C14 C13 C18 121.0(8) . . ?
C13 C14 C15 119.8(8) . . ?
C16 C15 C14 120.6(8) . . ?
C15 C16 C17 120.9(8) . . ?
C18 C17 C16 119.1(7) . . ?
C18 C17 C19 122.7(7) . . ?
C16 C17 C19 118.1(7) . . ?
O6 C18 C17 120.7(6) . . ?
O6 C18 C13 120.7(7) . . ?
C17 C18 C13 118.6(7) . . ?
N4 C19 C17 122.4(7) . . ?
N5 C20 O7 126.8(7) . . ?
N5 C20 C21 116.8(7) . . ?
O7 C20 C21 116.2(6) . . ?
N6 C21 C22 125.6(7) . . ?
N6 C21 C20 112.0(7) . . ?
C22 C21 C20 122.2(7) . . ?
O9 C24 C25 125.3(8) . . ?
O9 C24 C29 113.6(8) . . ?
C25 C24 C29 121.0(8) . . ?
C24 C25 C26 120.9(8) . . ?
C27 C26 C25 119.3(8) . . ?
C26 C27 C28 121.1(9) . . ?
C29 C28 C27 120.3(7) . . ?
C29 C28 C30 123.6(7) . . ?
C27 C28 C30 116.1(7) . . ?
O10 C29 C28 124.8(7) . . ?
O10 C29 C24 117.7(8) . . ?
C28 C29 C24 117.5(7) . . ?
N7 C30 C28 126.2(7) . . ?
N8 C31 O11 126.8(7) . . ?
N8 C31 C32 117.2(7) . . ?
O11 C31 C32 115.8(7) . . ?
N9 C32 C33 126.0(7) . . ?
N9 C32 C31 111.4(7) . . ?
C33 C32 C31 122.1(7) . . ?

_refine_diff_density_max         5.788
_refine_diff_density_min         -1.340
_refine_diff_density_rms         0.188

####################################################################### 
# 
# 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_cu_MUATb4yellow_reprocess_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2285810'
loop_
_audit_author_name
_audit_author_address
'Muhammad Usman Anwar'
;University of Nizwa
Oman
;
_audit_update_record             
;
2023-07-31 deposited with the CCDC.	2023-11-01 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V121 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C68 H74 N18 O26 Tb4'
_chemical_formula_moiety         ?
_chemical_formula_weight         2195.13
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_vrf_PLAT088_cu_MUATb4yellow_reprocess_0m_a 
;PROBLEM: Poor Data / Parameter Ratio ....................       4.31 Note  
RESPONSE: The alarm of poor data / parameter ratio is due to the crystal which 
diffracted quite weakly at high angle
;
_vrf_PLAT342_cu_MUATb4yellow_reprocess_0m_a 
;PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02222 Ang.  
RESPONSE: The alert comes from very weak diffraction of the crystals and 
subsequent poor quality of the data
;
_vrf_THETM01_cu_MUATb4yellow_reprocess_0m_a 
;PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The alert comes from very weak diffraction of the crystals and 
subsequent poor quality of the data
;
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4008(14)
_cell_length_b                   12.1141(15)
_cell_length_c                   14.3980(18)
_cell_angle_alpha                85.328(4)
_cell_angle_beta                 75.080(4)
_cell_angle_gamma                75.079(4)
_cell_volume                     1856.4(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5894
_cell_measurement_theta_min      3.177
_cell_measurement_theta_max      40.18
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    19.175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_T_max  0.748
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      173(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make '296 K'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker APEXII'
_diffrn_detector_area_resol_mean 8.3
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 QUAZAR'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            9002
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_theta_min         3.177
_diffrn_reflns_theta_max         40.429
_diffrn_reflns_theta_full        40.429
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             2225
_reflns_number_gt                1886
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Bruker BIS 3.0.31/2013-09-20'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+26.1020P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         2225
_refine_ls_number_parameters     536
_refine_ls_number_restraints     519
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1023
_refine_ls_wR_factor_gt          0.0953
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      0.956
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.30578(8) 0.15544(8) 0.38395(6) 0.0293(4) Uani 1 1 d . . . . .
Tb2 Tb 0.66013(8) 0.03553(8) 0.39551(6) 0.0313(4) Uani 1 1 d . . . . .
O2 O 0.3141(8) 0.1593(8) 0.5415(6) 0.029(3) Uani 1 1 d . . . . .
O3 O 0.5141(8) 0.1827(8) 0.3391(6) 0.031(3) Uani 1 1 d . . . . .
O4 O 0.2541(9) 0.2682(10) 0.2656(7) 0.044(3) Uani 1 1 d . . . . .
O5 O 0.2415(10) 0.3169(10) 0.0884(8) 0.053(3) Uani 1 1 d . . . . .
O6 O 0.2161(12) 0.1430(9) 0.8219(7) 0.059(4) Uani 1 1 d . . . . .
H6C H 0.209696 0.076364 0.838934 0.088 Uiso 1 1 calc R U . . .
O7 O 0.7794(9) -0.0144(8) 0.5127(6) 0.031(3) Uani 1 1 d . . . . .
O8 O 0.8536(11) -0.0728(10) 0.7650(7) 0.053(3) Uani 1 1 d . . . . .
H8 H 0.831241 -0.132251 0.787955 0.080 Uiso 1 1 calc R U . . .
O9 O 0.5379(9) 0.0190(8) 0.5863(7) 0.032(3) Uani 1 1 d . . . . .
O10 O 0.5720(12) -0.0566(9) 0.8547(7) 0.055(3) Uani 1 1 d . . . . .
H10C H 0.580524 -0.127283 0.864172 0.083 Uiso 1 1 calc R U . . .
O11 O 0.0760(10) 0.2396(9) 0.4614(8) 0.041(3) Uani 1 1 d D . . . .
H11C H 0.026(11) 0.199(11) 0.471(11) 0.061 Uiso 1 1 d D U . . .
O12 O 0.7662(9) 0.0611(9) 0.2457(7) 0.044(3) Uani 1 1 d . . . . .
O13 O 0.5297(9) 0.2504(8) 0.1550(7) 0.042(3) Uani 1 1 d . . . . .
O14 O 0.7928(11) 0.0492(10) 0.0610(8) 0.062(3) Uani 1 1 d . . . . .
N1 N 0.5791(11) 0.2089(11) 0.5037(9) 0.035(3) Uani 1 1 d . . . . .
N2 N 0.2721(11) 0.3464(11) 0.4430(9) 0.035(3) Uani 1 1 d . . . . .
N3 N 0.2532(10) 0.3583(11) 0.5407(9) 0.030(3) Uani 1 1 d . . . . .
N4 N 0.2560(11) 0.1491(12) 0.7228(9) 0.040(4) Uani 1 1 d . . . . .
N5 N 0.8302(11) -0.0494(11) 0.6740(9) 0.039(4) Uani 1 1 d . . . . .
N6 N 0.5694(11) -0.0299(12) 0.7594(9) 0.038(4) Uani 1 1 d . . . . .
N7 N 0.8348(11) 0.1358(11) 0.3922(9) 0.039(3) Uani 1 1 d . . . . .
N8 N 0.8761(11) 0.1345(11) 0.4780(9) 0.039(4) Uani 1 1 d . . . . .
N9 N 0.5621(11) 0.2020(11) 0.6040(9) 0.036(3) Uani 1 1 d . . . . .
C1 C 0.2604(14) 0.4621(15) 0.2928(11) 0.039(4) Uani 1 1 d . . . . .
C2 C 0.2519(14) 0.3719(16) 0.2362(12) 0.038(4) Uani 1 1 d . . . . .
C3 C 0.2449(15) 0.4068(17) 0.1405(13) 0.048(5) Uani 1 1 d . . . . .
C4 C 0.2409(16) 0.5162(16) 0.1028(13) 0.059(5) Uani 1 1 d . . . . .
H4 H 0.233962 0.534159 0.038691 0.070 Uiso 1 1 calc R U . . .
C5 C 0.2473(16) 0.5991(17) 0.1615(13) 0.065(5) Uani 1 1 d . . . . .
H5 H 0.245335 0.674908 0.137674 0.078 Uiso 1 1 calc R U . . .
C6 C 0.2564(15) 0.5710(15) 0.2527(12) 0.050(5) Uani 1 1 d . . . . .
H6 H 0.260149 0.629003 0.291678 0.060 Uiso 1 1 calc R U . . .
C7 C 0.2616(14) 0.4432(14) 0.3945(11) 0.040(4) Uani 1 1 d . . . . .
H7 H 0.253738 0.509132 0.429327 0.048 Uiso 1 1 calc R U . . .
C8 C 0.5465(14) 0.2798(15) 0.3094(12) 0.038(4) Uani 1 1 d . . . . .
C9 C 0.5557(14) 0.3203(15) 0.2137(12) 0.040(4) Uani 1 1 d . . . . .
C10 C 0.5858(14) 0.4243(13) 0.1835(12) 0.040(4) Uani 1 1 d . . . . .
H10 H 0.591314 0.450723 0.118983 0.048 Uiso 1 1 calc R U . . .
C11 C 0.6075(15) 0.4880(15) 0.2507(12) 0.049(5) Uani 1 1 d . . . . .
H11 H 0.625868 0.559841 0.231517 0.058 Uiso 1 1 calc R U . . .
C12 C 0.6032(15) 0.4506(15) 0.3428(12) 0.051(5) Uani 1 1 d . . . . .
H12 H 0.619653 0.496022 0.386427 0.061 Uiso 1 1 calc R U . . .
C13 C 0.5748(13) 0.3460(14) 0.3741(12) 0.034(4) Uani 1 1 d . . . . .
C14 C 0.2406(16) 0.3404(16) -0.0111(11) 0.068(6) Uani 1 1 d . . . . .
H14A H 0.240230 0.270787 -0.041036 0.102 Uiso 1 1 calc R U . . .
H14B H 0.315470 0.366416 -0.044439 0.102 Uiso 1 1 calc R U . . .
H14C H 0.165617 0.400137 -0.015429 0.102 Uiso 1 1 calc R U . . .
C15 C 0.2681(13) 0.2599(15) 0.5866(11) 0.025(4) Uani 1 1 d . . . . .
C16 C 0.2317(14) 0.2508(16) 0.6914(11) 0.030(4) Uani 1 1 d . . . . .
C17 C 0.8398(14) 0.0533(14) 0.5331(11) 0.027(4) Uani 1 1 d . . . . .
C18 C 0.8702(14) 0.0355(14) 0.6293(12) 0.033(4) Uani 1 1 d . . . . .
C19 C 0.5451(13) 0.1027(14) 0.6386(11) 0.025(4) Uani 1 1 d . . . . .
C20 C 0.5371(14) 0.0779(16) 0.7422(11) 0.034(4) Uani 1 1 d . . . . .
C21 C -0.0024(16) 0.3549(14) 0.4725(14) 0.077(7) Uani 1 1 d . . . . .
H21A H -0.088871 0.353912 0.475079 0.116 Uiso 1 1 calc R U . . .
H21B H 0.028075 0.402340 0.417694 0.116 Uiso 1 1 calc R U . . .
H21C H 0.000565 0.386552 0.532083 0.116 Uiso 1 1 calc R U . . .
C22 C 0.8231(14) 0.1326(15) 0.1893(12) 0.037(4) Uani 1 1 d . . . . .
C23 C 0.8723(15) 0.2089(15) 0.2256(13) 0.049(4) Uani 1 1 d . . . . .
C24 C 0.9287(15) 0.2885(16) 0.1645(13) 0.058(5) Uani 1 1 d . . . . .
H24 H 0.959428 0.342800 0.189172 0.069 Uiso 1 1 calc R U . . .
C25 C 0.9371(16) 0.2838(17) 0.0684(13) 0.064(5) Uani 1 1 d . . . . .
H25 H 0.972833 0.338577 0.027633 0.077 Uiso 1 1 calc R U . . .
C26 C 0.8975(15) 0.2053(15) 0.0246(13) 0.052(5) Uani 1 1 d . . . . .
H26 H 0.909723 0.202015 -0.043068 0.063 Uiso 1 1 calc R U . . .
C27 C 0.8396(16) 0.1338(16) 0.0883(13) 0.050(5) Uani 1 1 d . . . . .
C28 C 0.5682(13) 0.3121(14) 0.4734(11) 0.034(4) Uani 1 1 d . . . . .
H28 H 0.555135 0.369700 0.518636 0.041 Uiso 1 1 calc R U . . .
C29 C 0.8844(14) 0.2029(14) 0.3246(12) 0.039(4) Uani 1 1 d . . . . .
H29 H 0.930582 0.249947 0.341506 0.047 Uiso 1 1 calc R U . . .
C30 C 0.5524(15) 0.2813(15) 0.0559(11) 0.058(5) Uani 1 1 d . . . . .
H30A H 0.543447 0.220520 0.019240 0.087 Uiso 1 1 calc R U . . .
H30B H 0.637464 0.292148 0.033233 0.087 Uiso 1 1 calc R U . . .
H30C H 0.491845 0.352589 0.046736 0.087 Uiso 1 1 calc R U . . .
C31 C 0.1558(16) 0.3593(14) 0.7460(11) 0.058(5) Uani 1 1 d . . . . .
H31A H 0.161531 0.425922 0.703185 0.088 Uiso 1 1 calc R U . . .
H31B H 0.189104 0.365712 0.801104 0.088 Uiso 1 1 calc R U . . .
H31C H 0.067984 0.356052 0.768739 0.088 Uiso 1 1 calc R U . . .
C32 C 0.9339(14) 0.1088(13) 0.6688(11) 0.043(5) Uani 1 1 d . . . . .
H32A H 0.976770 0.151678 0.616065 0.064 Uiso 1 1 calc R U . . .
H32B H 0.995117 0.060135 0.701020 0.064 Uiso 1 1 calc R U . . .
H32C H 0.871266 0.162337 0.715024 0.064 Uiso 1 1 calc R U . . .
C33 C 0.5098(16) 0.1734(14) 0.8111(11) 0.054(5) Uani 1 1 d . . . . .
H33A H 0.522938 0.243186 0.774987 0.081 Uiso 1 1 calc R U . . .
H33B H 0.565926 0.152641 0.854488 0.081 Uiso 1 1 calc R U . . .
H33C H 0.422687 0.186716 0.848732 0.081 Uiso 1 1 calc R U . . .
C34 C 0.8139(19) 0.0328(17) -0.0398(12) 0.083(7) Uani 1 1 d . . . . .
H34A H 0.776953 -0.028678 -0.049633 0.124 Uiso 1 1 calc R U . . .
H34B H 0.904105 0.012097 -0.069075 0.124 Uiso 1 1 calc R U . . .
H34C H 0.774957 0.103611 -0.069633 0.124 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O4 2.199(10) . ?
Tb1 O2 2.299(9) . ?
Tb1 O3 2.397(9) . ?
Tb1 O7 2.402(9) 2_656 ?
Tb1 N2 2.433(13) . ?
Tb1 O9 2.476(9) 2_656 ?
Tb1 O11 2.540(11) . ?
Tb1 N6 2.545(13) 2_656 ?
Tb1 N5 2.573(13) 2_656 ?
Tb1 Tb2 3.8160(13) 2_656 ?
Tb1 Tb2 3.9678(14) . ?
Tb2 O12 2.225(10) . ?
Tb2 O3 2.354(9) . ?
Tb2 O7 2.377(9) . ?
Tb2 O2 2.431(9) 2_656 ?
Tb2 O9 2.457(9) 2_656 ?
Tb2 N1 2.547(13) . ?
Tb2 N7 2.575(13) . ?
Tb2 N4 2.738(14) 2_656 ?
Tb2 O9 2.759(9) . ?
O2 C15 1.343(17) . ?
O3 C8 1.328(17) . ?
O4 C2 1.290(17) . ?
O5 C3 1.387(19) . ?
O5 C14 1.439(17) . ?
O6 N4 1.384(14) . ?
O7 C17 1.292(16) . ?
O8 N5 1.395(14) . ?
O9 C19 1.342(16) . ?
O10 N6 1.390(14) . ?
O11 C21 1.448(18) . ?
O12 C22 1.317(17) . ?
O13 C9 1.375(18) . ?
O13 C30 1.421(16) . ?
O14 C27 1.40(2) . ?
O14 C34 1.430(18) . ?
N1 C28 1.276(16) . ?
N1 N9 1.405(15) . ?
N2 C7 1.310(16) . ?
N2 N3 1.381(15) . ?
N3 C15 1.308(17) . ?
N4 C16 1.264(17) . ?
N5 C18 1.289(17) . ?
N6 C20 1.284(17) . ?
N7 C29 1.324(17) . ?
N7 N8 1.428(16) . ?
N8 C17 1.298(17) . ?
N9 C19 1.307(17) . ?
C1 C6 1.39(2) . ?
C1 C2 1.45(2) . ?
C1 C7 1.47(2) . ?
C2 C3 1.42(2) . ?
C3 C4 1.39(2) . ?
C4 C5 1.39(2) . ?
C5 C6 1.35(2) . ?
C8 C9 1.41(2) . ?
C8 C13 1.42(2) . ?
C9 C10 1.40(2) . ?
C10 C11 1.39(2) . ?
C11 C12 1.36(2) . ?
C12 C13 1.40(2) . ?
C13 C28 1.44(2) . ?
C15 C16 1.46(2) . ?
C16 C31 1.53(2) . ?
C17 C18 1.50(2) . ?
C18 C32 1.51(2) . ?
C19 C20 1.48(2) . ?
C20 C33 1.50(2) . ?
C22 C23 1.39(2) . ?
C22 C27 1.42(2) . ?
C23 C24 1.42(2) . ?
C23 C29 1.46(2) . ?
C24 C25 1.37(2) . ?
C25 C26 1.40(2) . ?
C26 C27 1.37(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Tb1 O2 141.7(4) . . ?
O4 Tb1 O3 91.4(3) . . ?
O2 Tb1 O3 87.5(3) . . ?
O4 Tb1 O7 135.6(3) . 2_656 ?
O2 Tb1 O7 65.3(3) . 2_656 ?
O3 Tb1 O7 130.7(3) . 2_656 ?
O4 Tb1 N2 76.3(4) . . ?
O2 Tb1 N2 65.9(4) . . ?
O3 Tb1 N2 78.4(4) . . ?
O7 Tb1 N2 120.0(4) 2_656 . ?
O4 Tb1 O9 140.9(3) . 2_656 ?
O2 Tb1 O9 72.9(3) . 2_656 ?
O3 Tb1 O9 68.2(3) . 2_656 ?
O7 Tb1 O9 64.9(3) 2_656 2_656 ?
N2 Tb1 O9 127.4(4) . 2_656 ?
O4 Tb1 O11 80.5(4) . . ?
O2 Tb1 O11 80.0(3) . . ?
O3 Tb1 O11 147.1(3) . . ?
O7 Tb1 O11 70.4(3) 2_656 . ?
N2 Tb1 O11 68.7(4) . . ?
O9 Tb1 O11 134.2(3) 2_656 . ?
O4 Tb1 N6 79.7(4) . 2_656 ?
O2 Tb1 N6 135.1(4) . 2_656 ?
O3 Tb1 N6 71.6(3) . 2_656 ?
O7 Tb1 N6 98.8(4) 2_656 2_656 ?
N2 Tb1 N6 140.8(4) . 2_656 ?
O9 Tb1 N6 62.5(4) 2_656 2_656 ?
O11 Tb1 N6 136.5(4) . 2_656 ?
O4 Tb1 N5 78.5(4) . 2_656 ?
O2 Tb1 N5 124.1(4) . 2_656 ?
O3 Tb1 N5 139.6(4) . 2_656 ?
O7 Tb1 N5 60.6(4) 2_656 2_656 ?
N2 Tb1 N5 134.5(4) . 2_656 ?
O9 Tb1 N5 95.5(4) 2_656 2_656 ?
O11 Tb1 N5 70.2(4) . 2_656 ?
N6 Tb1 N5 68.1(4) 2_656 2_656 ?
O4 Tb1 Tb2 170.9(3) . 2_656 ?
O2 Tb1 Tb2 37.4(2) . 2_656 ?
O3 Tb1 Tb2 97.5(2) . 2_656 ?
O7 Tb1 Tb2 36.8(2) 2_656 2_656 ?
N2 Tb1 Tb2 103.3(3) . 2_656 ?
O9 Tb1 Tb2 46.2(2) 2_656 2_656 ?
O11 Tb1 Tb2 90.9(2) . 2_656 ?
N6 Tb1 Tb2 105.1(3) 2_656 2_656 ?
N5 Tb1 Tb2 95.9(3) 2_656 2_656 ?
O4 Tb1 Tb2 121.7(3) . . ?
O2 Tb1 Tb2 72.1(2) . . ?
O3 Tb1 Tb2 33.0(2) . . ?
O7 Tb1 Tb2 97.8(2) 2_656 . ?
N2 Tb1 Tb2 98.5(3) . . ?
O9 Tb1 Tb2 36.3(2) 2_656 . ?
O11 Tb1 Tb2 152.1(2) . . ?
N6 Tb1 Tb2 68.9(3) 2_656 . ?
N5 Tb1 Tb2 127.0(3) 2_656 . ?
Tb2 Tb1 Tb2 67.40(3) 2_656 . ?
O12 Tb2 O3 78.4(3) . . ?
O12 Tb2 O7 116.3(3) . . ?
O3 Tb2 O7 144.4(3) . . ?
O12 Tb2 O2 117.4(3) . 2_656 ?
O3 Tb2 O2 141.0(3) . 2_656 ?
O7 Tb2 O2 63.7(3) . 2_656 ?
O12 Tb2 O9 116.4(3) . 2_656 ?
O3 Tb2 O9 69.2(3) . 2_656 ?
O7 Tb2 O9 122.1(3) . 2_656 ?
O2 Tb2 O9 72.0(3) 2_656 2_656 ?
O12 Tb2 N1 117.1(4) . . ?
O3 Tb2 N1 67.4(4) . . ?
O7 Tb2 N1 77.3(4) . . ?
O2 Tb2 N1 122.6(4) 2_656 . ?
O9 Tb2 N1 98.9(3) 2_656 . ?
O12 Tb2 N7 68.6(4) . . ?
O3 Tb2 N7 101.4(4) . . ?
O7 Tb2 N7 60.4(4) . . ?
O2 Tb2 N7 117.4(3) 2_656 . ?
O9 Tb2 N7 167.0(3) 2_656 . ?
N1 Tb2 N7 68.7(4) . . ?
O12 Tb2 N4 62.6(4) . 2_656 ?
O3 Tb2 N4 111.5(4) . 2_656 ?
O7 Tb2 N4 103.8(4) . 2_656 ?
O2 Tb2 N4 58.1(4) 2_656 2_656 ?
O9 Tb2 N4 80.5(3) 2_656 2_656 ?
N1 Tb2 N4 178.9(4) . 2_656 ?
N7 Tb2 N4 111.8(4) . 2_656 ?
O12 Tb2 O9 174.6(3) . . ?
O3 Tb2 O9 101.5(3) . . ?
O7 Tb2 O9 60.8(3) . . ?
O2 Tb2 O9 66.0(3) 2_656 . ?
O9 Tb2 O9 68.3(3) 2_656 . ?
N1 Tb2 O9 58.5(3) . . ?
N7 Tb2 O9 106.3(4) . . ?
N4 Tb2 O9 121.9(4) 2_656 . ?
O12 Tb2 Tb1 140.2(3) . 2_656 ?
O3 Tb2 Tb1 141.3(2) . 2_656 ?
O7 Tb2 Tb1 37.3(2) . 2_656 ?
O2 Tb2 Tb1 35.1(2) 2_656 2_656 ?
O9 Tb2 Tb1 85.6(2) 2_656 2_656 ?
N1 Tb2 Tb1 89.2(3) . 2_656 ?
N7 Tb2 Tb1 97.6(3) . 2_656 ?
N4 Tb2 Tb1 91.7(3) 2_656 2_656 ?
O9 Tb2 Tb1 40.37(19) . 2_656 ?
O12 Tb2 Tb1 103.2(3) . . ?
O3 Tb2 Tb1 33.7(2) . . ?
O7 Tb2 Tb1 139.0(2) . . ?
O2 Tb2 Tb1 108.2(2) 2_656 . ?
O9 Tb2 Tb1 36.6(2) 2_656 . ?
N1 Tb2 Tb1 75.3(3) . . ?
N7 Tb2 Tb1 132.1(3) . . ?
N4 Tb2 Tb1 103.8(3) 2_656 . ?
O9 Tb2 Tb1 78.95(19) . . ?
Tb1 Tb2 Tb1 112.60(3) 2_656 . ?
C15 O2 Tb1 117.8(9) . . ?
C15 O2 Tb2 130.9(9) . 2_656 ?
Tb1 O2 Tb2 107.5(4) . 2_656 ?
C8 O3 Tb2 117.8(9) . . ?
C8 O3 Tb1 126.6(9) . . ?
Tb2 O3 Tb1 113.3(4) . . ?
C2 O4 Tb1 138.0(11) . . ?
C3 O5 C14 116.5(13) . . ?
C17 O7 Tb2 121.8(9) . . ?
C17 O7 Tb1 127.5(9) . 2_656 ?
Tb2 O7 Tb1 106.0(4) . 2_656 ?
C19 O9 Tb2 121.3(8) . 2_656 ?
C19 O9 Tb1 107.4(8) . 2_656 ?
Tb2 O9 Tb1 107.1(4) 2_656 2_656 ?
C19 O9 Tb2 112.0(9) . . ?
Tb2 O9 Tb2 111.7(3) 2_656 . ?
Tb1 O9 Tb2 93.4(3) 2_656 . ?
C21 O11 Tb1 133.7(9) . . ?
C22 O12 Tb2 143.0(11) . . ?
C9 O13 C30 115.9(13) . . ?
C27 O14 C34 117.2(14) . . ?
C28 N1 N9 111.0(14) . . ?
C28 N1 Tb2 124.4(11) . . ?
N9 N1 Tb2 123.7(9) . . ?
C7 N2 N3 114.0(14) . . ?
C7 N2 Tb1 128.2(11) . . ?
N3 N2 Tb1 117.6(9) . . ?
C15 N3 N2 112.4(14) . . ?
C16 N4 O6 111.9(14) . . ?
C16 N4 Tb2 122.6(11) . 2_656 ?
O6 N4 Tb2 124.7(9) . 2_656 ?
C18 N5 O8 114.4(13) . . ?
C18 N5 Tb1 124.8(11) . 2_656 ?
O8 N5 Tb1 120.4(9) . 2_656 ?
C20 N6 O10 113.5(13) . . ?
C20 N6 Tb1 116.5(11) . 2_656 ?
O10 N6 Tb1 125.5(9) . 2_656 ?
C29 N7 N8 111.9(13) . . ?
C29 N7 Tb2 129.1(11) . . ?
N8 N7 Tb2 118.4(9) . . ?
C17 N8 N7 107.2(13) . . ?
C19 N9 N1 111.7(13) . . ?
C6 C1 C2 119.7(16) . . ?
C6 C1 C7 119.1(16) . . ?
C2 C1 C7 121.0(16) . . ?
O4 C2 C3 121.2(17) . . ?
O4 C2 C1 125.2(16) . . ?
C3 C2 C1 113.6(17) . . ?
C4 C3 O5 123.3(17) . . ?
C4 C3 C2 125.3(19) . . ?
O5 C3 C2 111.4(17) . . ?
C3 C4 C5 118.2(19) . . ?
C6 C5 C4 119.5(19) . . ?
C5 C6 C1 123.8(18) . . ?
N2 C7 C1 127.8(16) . . ?
O3 C8 C9 122.0(16) . . ?
O3 C8 C13 120.3(15) . . ?
C9 C8 C13 117.7(17) . . ?
O13 C9 C10 123.9(15) . . ?
O13 C9 C8 114.4(15) . . ?
C10 C9 C8 121.8(17) . . ?
C11 C10 C9 118.1(16) . . ?
C12 C11 C10 122.0(17) . . ?
C11 C12 C13 120.7(17) . . ?
C12 C13 C8 119.5(16) . . ?
C12 C13 C28 118.3(16) . . ?
C8 C13 C28 122.1(15) . . ?
N3 C15 O2 123.0(14) . . ?
N3 C15 C16 122.3(16) . . ?
O2 C15 C16 114.7(15) . . ?
N4 C16 C15 113.3(16) . . ?
N4 C16 C31 128.9(15) . . ?
C15 C16 C31 117.2(15) . . ?
O7 C17 N8 125.9(15) . . ?
O7 C17 C18 116.5(15) . . ?
N8 C17 C18 117.6(16) . . ?
N5 C18 C17 109.9(15) . . ?
N5 C18 C32 125.3(15) . . ?
C17 C18 C32 124.8(15) . . ?
N9 C19 O9 124.6(15) . . ?
N9 C19 C20 118.4(15) . . ?
O9 C19 C20 116.9(15) . . ?
N6 C20 C19 111.6(15) . . ?
N6 C20 C33 127.5(15) . . ?
C19 C20 C33 120.5(15) . . ?
O12 C22 C23 121.7(16) . . ?
O12 C22 C27 121.5(17) . . ?
C23 C22 C27 116.7(17) . . ?
C22 C23 C24 121.0(17) . . ?
C22 C23 C29 123.0(17) . . ?
C24 C23 C29 115.6(16) . . ?
C25 C24 C23 117.2(18) . . ?
C24 C25 C26 125.8(19) . . ?
C27 C26 C25 113.9(18) . . ?
C26 C27 O14 123.8(17) . . ?
C26 C27 C22 125.2(19) . . ?
O14 C27 C22 110.9(16) . . ?
N1 C28 C13 123.5(16) . . ?
N7 C29 C23 123.8(16) . . ?

####################################################################### 
# 
# 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_mo_MUAHo4_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2285811'
loop_
_audit_author_name
_audit_author_address
'Muhammad Usman Anwar'
;University of Nizwa
Oman
;
_audit_update_record             
;
2023-07-31 deposited with the CCDC.	2023-11-01 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT414_mo_MUAHo4_1_0m_a    
;
PROBLEM: Short Intra D-H..H-X       H13A   ..  H34B    ..       1.89 Ang.    
RESPONSE: H-atom on hydroxyl group added at calculated position. THe 
conformation it was assinged
is not entriely correct which brings it in close proximity to nearby methyl 
group. 
the conformation freedom in actual structure allow alighly different 
location 
of hydroxyl groups hydrogens and exclude ant possiblity of clashes.
;
_vrf_PLAT415_mo_MUAHo4_1_0m_a    
;
PROBLEM: Short Inter D-H..H-X       H11B   ..  H13A    ..       1.98 Ang.  
RESPONSE: H-atom on hydroxyl group added at calculated position. THe 
conformation it was assinged
is not entriely correct which brings it in close proximity to nearby methyl 
group. 
the conformation freedom in actual structure allow alighly different 
location 
of hydroxyl groups hydrogens and exclude ant possiblity of clashes.
;
# end of Validation Reply Form


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H74 Ho4 N18 O26'
_chemical_formula_sum            'C68 H74 Ho4 N18 O26'
_chemical_formula_weight         2219.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3425(5)
_cell_length_b                   12.0765(6)
_cell_length_c                   14.3119(7)
_cell_angle_alpha                85.430(2)
_cell_angle_beta                 74.914(2)
_cell_angle_gamma                75.428(2)
_cell_volume                     1831.75(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9908
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      26.41

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_F_000             1084
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    4.369
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5722
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81415
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.883
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7475
_reflns_number_gt                5931
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APE2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0666P)²+13.7943P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7475
_refine_ls_number_parameters     536
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.1181
_refine_ls_wR_factor_gt          0.0964
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.30748(3) 0.15515(2) 0.38504(2) 0.01507(10) Uani 1 1 d . . . . .
Ho2 Ho 0.65978(3) 0.03730(2) 0.39638(2) 0.01652(10) Uani 1 1 d . . . . .
O1 O 0.7910(6) 0.0533(5) 0.0604(4) 0.0447(15) Uani 1 1 d . . . . .
O2 O 0.7656(5) 0.0637(4) 0.2456(3) 0.0289(11) Uani 1 1 d . . . . .
O3 O 0.7782(4) -0.0132(4) 0.5131(3) 0.0199(9) Uani 1 1 d . . . . .
O4 O 0.8538(5) -0.0802(5) 0.7647(4) 0.0330(12) Uani 1 1 d . . . . .
H4A H 0.828228 -0.138736 0.787217 0.049 Uiso 1 1 calc R U . . .
O5 O 0.5308(5) 0.2525(4) 0.1557(3) 0.0261(11) Uani 1 1 d . . . . .
O6 O 0.5142(4) 0.1835(4) 0.3410(3) 0.0200(9) Uani 1 1 d . . . . .
O7 O 0.5354(4) 0.0166(4) 0.5879(3) 0.0191(9) Uani 1 1 d . . . . .
O8 O 0.5747(6) -0.0633(5) 0.8560(4) 0.0343(12) Uani 1 1 d . . . . .
H8A H 0.595543 -0.134874 0.861246 0.051 Uiso 1 1 calc R U . . .
O9 O 0.2432(5) 0.3157(5) 0.0880(4) 0.0336(12) Uani 1 1 d . . . . .
O10 O 0.2557(5) 0.2679(4) 0.2651(4) 0.0274(11) Uani 1 1 d . . . . .
O11 O 0.3165(4) 0.1586(4) 0.5423(3) 0.0205(9) Uani 1 1 d . . . . .
O12 O 0.2159(6) 0.1399(5) 0.8237(4) 0.0408(14) Uani 1 1 d . . . . .
H12 H 0.216766 0.071241 0.839236 0.061 Uiso 1 1 calc R U . . .
O13 O 0.0776(4) 0.2383(4) 0.4636(4) 0.0270(11) Uani 1 1 d D . . . .
H13A H 0.020(6) 0.204(7) 0.484(6) 0.041 Uiso 1 1 d D U . . .
N1 N 0.8349(5) 0.1395(5) 0.3928(4) 0.0235(12) Uani 1 1 d . . . . .
N2 N 0.8751(5) 0.1356(5) 0.4791(4) 0.0209(11) Uani 1 1 d . . . . .
N3 N 0.8299(5) -0.0533(5) 0.6747(4) 0.0218(12) Uani 1 1 d . . . . .
N4 N 0.5764(5) 0.2091(5) 0.5067(4) 0.0220(12) Uani 1 1 d . . . . .
N5 N 0.5620(5) 0.1982(5) 0.6074(4) 0.0219(12) Uani 1 1 d . . . . .
N6 N 0.5700(6) -0.0326(5) 0.7611(4) 0.0234(12) Uani 1 1 d . . . . .
N7 N 0.2745(5) 0.3464(5) 0.4426(4) 0.0241(12) Uani 1 1 d . . . . .
N8 N 0.2549(6) 0.3565(5) 0.5430(4) 0.0257(13) Uani 1 1 d . . . . .
N9 N 0.2562(6) 0.1498(6) 0.7241(4) 0.0289(14) Uani 1 1 d . . . . .
C1 C 0.8162(12) 0.0342(10) -0.0408(6) 0.061(3) Uani 1 1 d . . . . .
H1A H 0.767926 0.099576 -0.070935 0.091 Uiso 1 1 calc R U . . .
H1B H 0.791677 -0.035455 -0.050528 0.091 Uiso 1 1 calc R U . . .
H1C H 0.906180 0.025339 -0.070354 0.091 Uiso 1 1 calc R U . . .
C2 C 0.8375(7) 0.1363(8) 0.0881(6) 0.0377(19) Uani 1 1 d . . . . .
C3 C 0.8958(8) 0.2115(9) 0.0282(6) 0.046(2) Uani 1 1 d . . . . .
H3 H 0.907068 0.209135 -0.039818 0.055 Uiso 1 1 calc R U . . .
C4 C 0.9381(9) 0.2906(10) 0.0669(7) 0.054(3) Uani 1 1 d . . . . .
H4 H 0.975240 0.344591 0.025384 0.065 Uiso 1 1 calc R U . . .
C5 C 0.9273(8) 0.2925(8) 0.1646(7) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.957059 0.347683 0.189824 0.054 Uiso 1 1 calc R U . . .
C6 C 0.8729(7) 0.2143(7) 0.2273(5) 0.0307(17) Uani 1 1 d . . . . .
C7 C 0.8216(6) 0.1361(6) 0.1909(5) 0.0269(15) Uani 1 1 d . . . . .
C8 C 0.8839(6) 0.2067(6) 0.3261(5) 0.0273(15) Uani 1 1 d . . . . .
H8 H 0.929982 0.253825 0.343799 0.033 Uiso 1 1 calc R U . . .
C9 C 0.8392(6) 0.0539(6) 0.5356(5) 0.0189(13) Uani 1 1 d . . . . .
C10 C 0.8694(6) 0.0314(6) 0.6318(5) 0.0243(14) Uani 1 1 d . . . . .
C11 C 0.9335(7) 0.1040(7) 0.6717(5) 0.0294(16) Uani 1 1 d . . . . .
H11A H 0.872472 0.150949 0.724003 0.044 Uiso 1 1 calc R U . . .
H11B H 0.968495 0.153871 0.620264 0.044 Uiso 1 1 calc R U . . .
H11C H 1.001457 0.054753 0.697105 0.044 Uiso 1 1 calc R U . . .
C12 C 0.5549(8) 0.2834(8) 0.0553(5) 0.0360(18) Uani 1 1 d . . . . .
H12A H 0.496473 0.356005 0.046137 0.054 Uiso 1 1 calc R U . . .
H12B H 0.543317 0.223523 0.018605 0.054 Uiso 1 1 calc R U . . .
H12C H 0.641552 0.291794 0.032280 0.054 Uiso 1 1 calc R U . . .
C13 C 0.5555(6) 0.3225(6) 0.2155(5) 0.0228(14) Uani 1 1 d . . . . .
C14 C 0.5848(7) 0.4259(7) 0.1865(6) 0.0314(17) Uani 1 1 d . . . . .
H14 H 0.588810 0.452695 0.121753 0.038 Uiso 1 1 calc R U . . .
C15 C 0.6087(8) 0.4913(7) 0.2525(6) 0.0386(19) Uani 1 1 d . . . . .
H15 H 0.627088 0.563357 0.232582 0.046 Uiso 1 1 calc R U . . .
C16 C 0.6061(7) 0.4531(6) 0.3456(6) 0.0295(16) Uani 1 1 d . . . . .
H16 H 0.624191 0.497923 0.389325 0.035 Uiso 1 1 calc R U . . .
C17 C 0.5765(6) 0.3470(6) 0.3766(5) 0.0254(15) Uani 1 1 d . . . . .
C18 C 0.5486(6) 0.2814(6) 0.3120(5) 0.0216(14) Uani 1 1 d . . . . .
C19 C 0.5698(6) 0.3127(6) 0.4758(5) 0.0247(15) Uani 1 1 d . . . . .
H19 H 0.560023 0.369757 0.521032 0.030 Uiso 1 1 calc R U . . .
C20 C 0.5427(6) 0.1014(6) 0.6395(5) 0.0208(14) Uani 1 1 d . . . . .
C21 C 0.5377(6) 0.0747(6) 0.7442(5) 0.0230(14) Uani 1 1 d . . . . .
C22 C 0.5102(9) 0.1665(7) 0.8160(6) 0.0365(18) Uani 1 1 d . . . . .
H22A H 0.430847 0.165896 0.863739 0.055 Uiso 1 1 calc R U . . .
H22B H 0.503326 0.241035 0.782489 0.055 Uiso 1 1 calc R U . . .
H22C H 0.578440 0.153084 0.848847 0.055 Uiso 1 1 calc R U . . .
C23 C 0.2417(9) 0.3383(9) -0.0103(6) 0.043(2) Uani 1 1 d . . . . .
H23A H 0.169772 0.401683 -0.014588 0.065 Uiso 1 1 calc R U . . .
H23B H 0.234631 0.269865 -0.038766 0.065 Uiso 1 1 calc R U . . .
H23C H 0.319826 0.359033 -0.045527 0.065 Uiso 1 1 calc R U . . .
C24 C 0.2441(8) 0.4061(8) 0.1402(6) 0.0381(19) Uani 1 1 d . . . . .
C25 C 0.2411(8) 0.5144(7) 0.1059(6) 0.042(2) Uani 1 1 d . . . . .
H25 H 0.234606 0.532871 0.041362 0.050 Uiso 1 1 calc R U . . .
C26 C 0.2474(9) 0.6000(7) 0.1647(6) 0.043(2) Uani 1 1 d . . . . .
H26 H 0.245491 0.675719 0.140244 0.052 Uiso 1 1 calc R U . . .
C27 C 0.2564(8) 0.5720(7) 0.2580(6) 0.0382(19) Uani 1 1 d . . . . .
H27 H 0.261077 0.628919 0.298177 0.046 Uiso 1 1 calc R U . . .
C28 C 0.2588(7) 0.4599(6) 0.2947(5) 0.0291(16) Uani 1 1 d . . . . .
C29 C 0.2528(6) 0.3734(6) 0.2369(5) 0.0211(14) Uani 1 1 d . . . . .
C30 C 0.2632(7) 0.4429(6) 0.3963(5) 0.0282(15) Uani 1 1 d . . . . .
H30 H 0.257289 0.508635 0.431148 0.034 Uiso 1 1 calc R U . . .
C31 C 0.2722(6) 0.2578(6) 0.5846(5) 0.0237(14) Uani 1 1 d . . . . .
C32 C 0.2320(7) 0.2513(6) 0.6917(5) 0.0261(15) Uani 1 1 d . . . . .
C33 C 0.1565(9) 0.3557(7) 0.7497(6) 0.042(2) Uani 1 1 d . . . . .
H33A H 0.067411 0.354364 0.767903 0.063 Uiso 1 1 calc R U . . .
H33B H 0.167160 0.424696 0.710796 0.063 Uiso 1 1 calc R U . . .
H33C H 0.185869 0.356097 0.808324 0.063 Uiso 1 1 calc R U . . .
C34 C 0.0009(8) 0.3526(7) 0.4758(8) 0.046(2) Uani 1 1 d . . . . .
H34A H 0.010132 0.385677 0.533066 0.070 Uiso 1 1 calc R U . . .
H34B H -0.087313 0.351414 0.484183 0.070 Uiso 1 1 calc R U . . .
H34C H 0.027394 0.399014 0.418464 0.070 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 O10 2.213(5) . ?
Ho1 O11 2.283(4) . ?
Ho1 O6 2.369(4) . ?
Ho1 O3 2.390(4) 2_656 ?
Ho1 N7 2.420(6) . ?
Ho1 O7 2.449(4) 2_656 ?
Ho1 O13 2.531(5) . ?
Ho1 N6 2.538(6) 2_656 ?
Ho1 N3 2.549(6) 2_656 ?
Ho1 Ho2 3.7866(4) 2_656 ?
Ho1 Ho2 3.9318(4) . ?
Ho2 O2 2.221(5) . ?
Ho2 O6 2.338(5) . ?
Ho2 O3 2.358(4) . ?
Ho2 O7 2.412(4) 2_656 ?
Ho2 O11 2.432(5) 2_656 ?
Ho2 N4 2.540(6) . ?
Ho2 N1 2.577(6) . ?
Ho2 O7 2.761(5) . ?
Ho2 N9 2.769(6) 2_656 ?
O1 C2 1.371(11) . ?
O1 C1 1.427(10) . ?
O2 C7 1.300(9) . ?
O3 C9 1.295(8) . ?
O4 N3 1.382(7) . ?
O4 H4A 0.8400 . ?
O5 C13 1.372(9) . ?
O5 C12 1.429(8) . ?
O6 C18 1.338(8) . ?
O7 C20 1.340(8) . ?
O8 N6 1.390(7) . ?
O8 H8A 0.8400 . ?
O9 C24 1.374(10) . ?
O9 C23 1.415(9) . ?
O10 C29 1.300(8) . ?
O11 C31 1.307(8) . ?
O12 N9 1.384(8) . ?
O12 H12 0.8400 . ?
O13 C34 1.431(10) . ?
O13 H13A 0.84(2) . ?
N1 C8 1.306(9) . ?
N1 N2 1.417(8) . ?
N2 C9 1.302(9) . ?
N3 C10 1.269(9) . ?
N4 C19 1.284(9) . ?
N4 N5 1.407(8) . ?
N5 C20 1.270(9) . ?
N6 C21 1.276(9) . ?
N7 C30 1.288(9) . ?
N7 N8 1.407(8) . ?
N8 C31 1.282(10) . ?
N9 C32 1.265(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.372(12) . ?
C2 C7 1.434(10) . ?
C3 C4 1.380(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.421(11) . ?
C6 C8 1.445(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.492(9) . ?
C10 C11 1.497(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.378(10) . ?
C13 C18 1.419(10) . ?
C14 C15 1.396(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.370(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.415(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.406(10) . ?
C17 C19 1.434(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.498(9) . ?
C21 C22 1.491(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.355(12) . ?
C24 C29 1.430(10) . ?
C25 C26 1.411(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.374(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.409(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.409(10) . ?
C28 C30 1.465(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.482(10) . ?
C32 C33 1.506(11) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 Ho1 O11 142.13(17) . . ?
O10 Ho1 O6 91.55(17) . . ?
O11 Ho1 O6 86.98(16) . . ?
O10 Ho1 O3 135.03(16) . 2_656 ?
O11 Ho1 O3 65.98(16) . 2_656 ?
O6 Ho1 O3 130.89(15) . 2_656 ?
O10 Ho1 N7 75.98(19) . . ?
O11 Ho1 N7 66.70(18) . . ?
O6 Ho1 N7 77.98(18) . . ?
O3 Ho1 N7 121.16(17) 2_656 . ?
O10 Ho1 O7 139.96(17) . 2_656 ?
O11 Ho1 O7 73.20(15) . 2_656 ?
O6 Ho1 O7 67.59(15) . 2_656 ?
O3 Ho1 O7 65.68(15) 2_656 2_656 ?
N7 Ho1 O7 127.74(17) . 2_656 ?
O10 Ho1 O13 80.68(18) . . ?
O11 Ho1 O13 80.15(16) . . ?
O6 Ho1 O13 146.77(16) . . ?
O3 Ho1 O13 70.50(16) 2_656 . ?
N7 Ho1 O13 68.79(18) . . ?
O7 Ho1 O13 134.95(16) 2_656 . ?
O10 Ho1 N6 78.42(19) . 2_656 ?
O11 Ho1 N6 135.93(17) . 2_656 ?
O6 Ho1 N6 72.28(17) . 2_656 ?
O3 Ho1 N6 98.82(17) 2_656 2_656 ?
N7 Ho1 N6 139.82(19) . 2_656 ?
O7 Ho1 N6 63.05(17) 2_656 2_656 ?
O13 Ho1 N6 135.89(17) . 2_656 ?
O10 Ho1 N3 77.12(18) . 2_656 ?
O11 Ho1 N3 125.04(17) . 2_656 ?
O6 Ho1 N3 139.96(17) . 2_656 ?
O3 Ho1 N3 61.03(16) 2_656 2_656 ?
N7 Ho1 N3 133.40(19) . 2_656 ?
O7 Ho1 N3 96.85(16) 2_656 2_656 ?
O13 Ho1 N3 69.82(17) . 2_656 ?
N6 Ho1 N3 67.87(18) 2_656 2_656 ?
O10 Ho1 Ho2 170.74(13) . 2_656 ?
O11 Ho1 Ho2 37.93(12) . 2_656 ?
O6 Ho1 Ho2 97.61(11) . 2_656 ?
O3 Ho1 Ho2 36.82(11) 2_656 2_656 ?
N7 Ho1 Ho2 104.52(14) . 2_656 ?
O7 Ho1 Ho2 46.73(11) 2_656 2_656 ?
O13 Ho1 Ho2 90.84(12) . 2_656 ?
N6 Ho1 Ho2 105.64(13) 2_656 2_656 ?
N3 Ho1 Ho2 96.52(12) 2_656 2_656 ?
O10 Ho1 Ho2 121.79(13) . . ?
O11 Ho1 Ho2 71.75(11) . . ?
O6 Ho1 Ho2 33.10(11) . . ?
O3 Ho1 Ho2 97.93(11) 2_656 . ?
N7 Ho1 Ho2 98.56(14) . . ?
O7 Ho1 Ho2 35.70(10) 2_656 . ?
O13 Ho1 Ho2 151.89(12) . . ?
N6 Ho1 Ho2 69.86(13) 2_656 . ?
N3 Ho1 Ho2 127.98(13) 2_656 . ?
Ho2 Ho1 Ho2 67.429(8) 2_656 . ?
O2 Ho2 O6 78.34(17) . . ?
O2 Ho2 O3 116.63(17) . . ?
O6 Ho2 O3 144.55(16) . . ?
O2 Ho2 O7 115.35(17) . 2_656 ?
O6 Ho2 O7 68.70(15) . 2_656 ?
O3 Ho2 O7 122.60(15) . 2_656 ?
O2 Ho2 O11 117.20(17) . 2_656 ?
O6 Ho2 O11 140.32(15) . 2_656 ?
O3 Ho2 O11 64.21(15) . 2_656 ?
O7 Ho2 O11 71.73(15) 2_656 2_656 ?
O2 Ho2 N4 117.70(19) . . ?
O6 Ho2 N4 67.22(17) . . ?
O3 Ho2 N4 77.57(17) . . ?
O7 Ho2 N4 98.55(16) 2_656 . ?
O11 Ho2 N4 122.64(17) 2_656 . ?
O2 Ho2 N1 68.72(18) . . ?
O6 Ho2 N1 101.13(17) . . ?
O3 Ho2 N1 60.90(17) . . ?
O7 Ho2 N1 166.90(17) 2_656 . ?
O11 Ho2 N1 118.45(17) 2_656 . ?
N4 Ho2 N1 69.25(18) . . ?
O2 Ho2 O7 175.76(16) . . ?
O6 Ho2 O7 101.56(14) . . ?
O3 Ho2 O7 61.10(14) . . ?
O7 Ho2 O7 68.28(16) 2_656 . ?
O11 Ho2 O7 65.56(14) 2_656 . ?
N4 Ho2 O7 58.77(16) . . ?
N1 Ho2 O7 107.24(16) . . ?
O2 Ho2 N9 62.84(18) . 2_656 ?
O6 Ho2 N9 111.67(17) . 2_656 ?
O3 Ho2 N9 103.62(17) . 2_656 ?
O7 Ho2 N9 79.88(17) 2_656 2_656 ?
O11 Ho2 N9 57.36(16) 2_656 2_656 ?
N4 Ho2 N9 178.38(18) . 2_656 ?
N1 Ho2 N9 112.26(19) . 2_656 ?
O7 Ho2 N9 120.77(16) . 2_656 ?
O2 Ho2 Ho1 140.30(13) . 2_656 ?
O6 Ho2 Ho1 141.23(11) . 2_656 ?
O3 Ho2 Ho1 37.41(11) . 2_656 ?
O7 Ho2 Ho1 85.96(11) 2_656 2_656 ?
O11 Ho2 Ho1 35.26(10) 2_656 2_656 ?
N4 Ho2 Ho1 89.27(13) . 2_656 ?
N1 Ho2 Ho1 98.31(13) . 2_656 ?
O7 Ho2 Ho1 40.24(9) . 2_656 ?
N9 Ho2 Ho1 91.05(13) 2_656 2_656 ?
O2 Ho2 Ho1 102.83(13) . . ?
O6 Ho2 Ho1 33.60(11) . . ?
O3 Ho2 Ho1 139.12(11) . . ?
O7 Ho2 Ho1 36.35(11) 2_656 . ?
O11 Ho2 Ho1 107.67(10) 2_656 . ?
N4 Ho2 Ho1 74.89(13) . . ?
N1 Ho2 Ho1 131.80(13) . . ?
O7 Ho2 Ho1 78.81(9) . . ?
N9 Ho2 Ho1 103.52(13) 2_656 . ?
Ho1 Ho2 Ho1 112.571(8) 2_656 . ?
C2 O1 C1 117.6(8) . . ?
C7 O2 Ho2 142.0(5) . . ?
C9 O3 Ho2 122.6(4) . . ?
C9 O3 Ho1 126.9(4) . 2_656 ?
Ho2 O3 Ho1 105.76(17) . 2_656 ?
N3 O4 H4A 109.5 . . ?
C13 O5 C12 116.3(6) . . ?
C18 O6 Ho2 116.9(4) . . ?
C18 O6 Ho1 127.4(4) . . ?
Ho2 O6 Ho1 113.30(18) . . ?
C20 O7 Ho2 121.9(4) . 2_656 ?
C20 O7 Ho1 108.0(4) . 2_656 ?
Ho2 O7 Ho1 107.95(17) 2_656 2_656 ?
C20 O7 Ho2 110.2(4) . . ?
Ho2 O7 Ho2 111.72(16) 2_656 . ?
Ho1 O7 Ho2 93.04(14) 2_656 . ?
N6 O8 H8A 109.5 . . ?
C24 O9 C23 116.5(7) . . ?
C29 O10 Ho1 137.1(4) . . ?
C31 O11 Ho1 116.4(4) . . ?
C31 O11 Ho2 132.8(4) . 2_656 ?
Ho1 O11 Ho2 106.81(18) . 2_656 ?
N9 O12 H12 109.5 . . ?
C34 O13 Ho1 133.4(5) . . ?
C34 O13 H13A 97(6) . . ?
Ho1 O13 H13A 129(6) . . ?
C8 N1 N2 113.2(6) . . ?
C8 N1 Ho2 129.4(5) . . ?
N2 N1 Ho2 116.9(4) . . ?
C9 N2 N1 109.6(5) . . ?
C10 N3 O4 115.0(6) . . ?
C10 N3 Ho1 124.5(4) . 2_656 ?
O4 N3 Ho1 120.1(4) . 2_656 ?
C19 N4 N5 112.8(6) . . ?
C19 N4 Ho2 123.3(5) . . ?
N5 N4 Ho2 122.2(4) . . ?
C20 N5 N4 111.8(5) . . ?
C21 N6 O8 115.4(6) . . ?
C21 N6 Ho1 115.8(4) . 2_656 ?
O8 N6 Ho1 124.6(4) . 2_656 ?
C30 N7 N8 113.8(6) . . ?
C30 N7 Ho1 130.0(5) . . ?
N8 N7 Ho1 116.0(4) . . ?
C31 N8 N7 111.0(6) . . ?
C32 N9 O12 114.2(6) . . ?
C32 N9 Ho2 122.0(5) . 2_656 ?
O12 N9 Ho2 122.8(4) . 2_656 ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 126.4(8) . . ?
O1 C2 C7 112.1(7) . . ?
C3 C2 C7 121.4(9) . . ?
C2 C3 C4 119.8(8) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 121.0(8) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 120.7(9) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C7 119.9(7) . . ?
C5 C6 C8 118.2(7) . . ?
C7 C6 C8 121.5(7) . . ?
O2 C7 C6 123.1(7) . . ?
O2 C7 C2 119.8(7) . . ?
C6 C7 C2 117.0(7) . . ?
N1 C8 C6 124.5(7) . . ?
N1 C8 H8 117.7 . . ?
C6 C8 H8 117.7 . . ?
O3 C9 N2 123.7(6) . . ?
O3 C9 C10 115.8(6) . . ?
N2 C9 C10 120.5(6) . . ?
N3 C10 C9 111.1(6) . . ?
N3 C10 C11 125.8(6) . . ?
C9 C10 C11 123.0(6) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C12 H12A 109.5 . . ?
O5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O5 C13 C14 123.8(6) . . ?
O5 C13 C18 115.3(6) . . ?
C14 C13 C18 120.9(7) . . ?
C13 C14 C15 119.8(7) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 121.0(7) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 120.0(7) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 119.9(7) . . ?
C18 C17 C19 122.0(6) . . ?
C16 C17 C19 118.0(7) . . ?
O6 C18 C17 121.0(6) . . ?
O6 C18 C13 120.6(6) . . ?
C17 C18 C13 118.4(6) . . ?
N4 C19 C17 123.7(6) . . ?
N4 C19 H19 118.2 . . ?
C17 C19 H19 118.2 . . ?
N5 C20 O7 126.8(6) . . ?
N5 C20 C21 117.2(6) . . ?
O7 C20 C21 115.8(6) . . ?
N6 C21 C22 125.5(6) . . ?
N6 C21 C20 112.4(6) . . ?
C22 C21 C20 121.8(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O9 C23 H23A 109.5 . . ?
O9 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O9 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 O9 125.5(8) . . ?
C25 C24 C29 122.0(8) . . ?
O9 C24 C29 112.4(7) . . ?
C24 C25 C26 120.9(8) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 118.9(8) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 120.7(8) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C29 121.1(7) . . ?
C27 C28 C30 115.2(7) . . ?
C29 C28 C30 123.7(7) . . ?
O10 C29 C28 124.7(6) . . ?
O10 C29 C24 118.9(7) . . ?
C28 C29 C24 116.4(7) . . ?
N7 C30 C28 125.6(7) . . ?
N7 C30 H30 117.2 . . ?
C28 C30 H30 117.2 . . ?
N8 C31 O11 126.8(6) . . ?
N8 C31 C32 118.5(6) . . ?
O11 C31 C32 114.6(6) . . ?
N9 C32 C31 112.6(6) . . ?
N9 C32 C33 126.1(7) . . ?
C31 C32 C33 120.9(7) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O13 C34 H34A 109.5 . . ?
O13 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O13 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_refine_diff_density_max         4.232
_refine_diff_density_min         -1.487
_refine_diff_density_rms         0.194

