# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_tbacacdpq
_database_code_depnum_ccdc_archive 'CCDC 1867203'
loop_
_audit_author_name
_audit_author_address
'Yuichi Kitagawa'
;Hokkaido Universtiy
Japan
;
_audit_update_record             
;
2018-09-12 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;
_audit_creation_date             2018-03-08
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H29 N4 O6 Tb'
_chemical_formula_sum            'C29 H26 N4 O6 Tb'
_chemical_formula_weight         685.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29 H26 N4 O6 Tb'
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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3675(2)
_cell_length_b                   9.4780(2)
_cell_length_c                   15.8705(3)
_cell_angle_alpha                100.326(2)
_cell_angle_beta                 92.661(2)
_cell_angle_gamma                99.070(2)
_cell_volume                     1364.86(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19467
_cell_measurement_temperature    123
_cell_measurement_theta_max      29.1960
_cell_measurement_theta_min      2.5760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.641
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             682
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
13 1 -5 0.1786
-4 1 -21 0.1305
-12 -2 8 0.2718
3 -2 21 0.1518
12 -7 -4 0.1707
1 13 -2 0.0968
-13 4 4 0.2741
-2 -13 3 0.1443

_exptl_crystal_size_max          0.501
_exptl_crystal_size_mid          0.297
_exptl_crystal_size_min          0.245
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
12.6842 1.3243 -4.5923 -0.0251 -0.0000 0.9997
-4.0965 1.4083 -20.7468 0.9887 0.0011 -0.1496
-12.2880 -1.5456 7.6293 -0.1160 -0.0001 -0.9932
2.9787 -1.5469 21.4165 -0.9982 -0.0011 0.0594
12.0604 -6.6613 -3.6613 0.0007 -0.5886 0.8084
1.1414 12.9183 -2.4675 -0.0010 0.9456 0.3254
-12.9040 3.5656 4.4750 -0.0005 0.3666 -0.9304
-1.5253 -12.8237 2.6024 0.0010 -0.9355 -0.3533

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21922
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.868
_diffrn_reflns_theta_min         2.208
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     37.00  93.00   0.50    0.50    --    5.00  60.00-150.00  112
  2  ω    -18.00   8.00   0.50    0.50    --    5.00  60.00-150.00   52
  3  ω    -97.00 -62.00   0.50    0.50    --   -7.40  43.00 -30.00   70
  4  ω      7.00  82.00   0.50    0.50    --   -7.40  43.00 -30.00  150
  5  ω    -95.00 -69.00   0.50    0.50    --   -7.40  43.00 150.00   52
  6  ω    -51.00  81.00   0.50    0.50    --   -7.40  43.00 150.00  264
  7  ω     42.00  68.00   0.50    0.50    --   -7.40  14.00  60.00   52
  8  ω     -5.00  39.00   0.50    0.50    --   -7.40  14.00  60.00   88
  9  ω    -33.00  -7.00   0.50    0.50    --   -7.40  43.00 -30.00   52
 10  ω      6.00  72.00   0.50    0.50    --   -7.40  60.00-120.00  132
 11  ω    -92.00 -29.00   0.50    0.50    --   -7.40  60.00-120.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0174205000
_diffrn_orient_matrix_UB_12      -0.0070753000
_diffrn_orient_matrix_UB_13      -0.0446984000
_diffrn_orient_matrix_UB_21      -0.0055968000
_diffrn_orient_matrix_UB_22      0.0748615000
_diffrn_orient_matrix_UB_23      0.0061354000
_diffrn_orient_matrix_UB_31      0.0746970000
_diffrn_orient_matrix_UB_32      0.0173783000
_diffrn_orient_matrix_UB_33      -0.0063587000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6118
_reflns_number_total             6296
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.872
_refine_diff_density_min         -1.300
_refine_diff_density_rms         0.225
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.793
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         6296
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0242
_refine_ls_restrained_S_all      0.793
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0895
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00M(H00M), C00O(H00O), C00Q(H00Q), C00R(H00R), C00T(H00T),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C012(H012)
2.b Idealised Me refined as rotating group:
 C00G(H00A,H00B,H00C), C00J(H00D,H00E,H00F), C010(H01A,H01B,H01C), C011(H01D,
 H01E,H01F), C013(H01G,H01H,H01I), C014(H01J,H01K,H01L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Tb01 Tb 0.56225(2) 0.71620(2) 0.26933(2) 0.01076(7) Uani 1 1 d . . . . .
O002 O 0.45428(18) 0.90638(18) 0.33492(11) 0.0162(3) Uani 1 1 d . . . . .
O003 O 0.76113(18) 0.6440(2) 0.33362(12) 0.0173(4) Uani 1 1 d . . . . .
O004 O 0.47631(19) 0.6539(2) 0.39520(11) 0.0174(4) Uani 1 1 d . . . . .
O005 O 0.48192(19) 0.81097(19) 0.15295(11) 0.0185(4) Uani 1 1 d . . . . .
O006 O 0.68602(19) 0.6294(2) 0.14857(11) 0.0188(4) Uani 1 1 d . . . . .
O007 O 0.74861(19) 0.9155(2) 0.29314(12) 0.0204(4) Uani 1 1 d . . . . .
N008 N 0.2895(2) 0.6120(2) 0.22988(13) 0.0133(4) Uani 1 1 d . . . . .
N009 N 0.1130(3) 0.0133(3) 0.14838(16) 0.0240(5) Uani 1 1 d . . . . .
N00A N -0.0929(2) 0.1983(2) 0.14269(15) 0.0225(5) Uani 1 1 d . . . . .
N00B N 0.4865(2) 0.4343(3) 0.23763(14) 0.0128(4) Uani 1 1 d . . . . .
C00C C 0.1514(3) 0.1592(3) 0.17085(16) 0.0168(5) Uani 1 1 d . . . . .
C00D C 0.0492(3) 0.2512(3) 0.16750(16) 0.0156(5) Uani 1 1 d . . . . .
C00E C 0.3028(3) 0.2197(3) 0.19752(17) 0.0149(5) Uani 1 1 d . . . . .
C00F C 0.2404(3) 0.4674(3) 0.21296(16) 0.0127(5) Uani 1 1 d . . . . .
C00G C 0.9290(3) 1.1126(3) 0.35953(18) 0.0204(5) Uani 1 1 d . . . . .
H00A H 0.982747 1.129977 0.311310 0.031 Uiso 1 1 calc GR . . . .
H00B H 0.993209 1.136228 0.410822 0.031 Uiso 1 1 calc GR . . . .
H00C H 0.854807 1.172234 0.365412 0.031 Uiso 1 1 calc GR . . . .
C00H C 0.9244(3) 0.8613(3) 0.38866(16) 0.0189(5) Uani 1 1 d . . . . .
H00H H 1.004280 0.901999 0.427250 0.023 Uiso 1 1 calc R . . . .
C00I C 0.3466(3) 0.3710(3) 0.21615(16) 0.0118(5) Uani 1 1 d . . . . .
C00J C 0.9666(3) 0.6205(3) 0.41909(18) 0.0224(5) Uani 1 1 d . . . . .
H00D H 0.939634 0.619330 0.476610 0.034 Uiso 1 1 calc GR . . . .
H00E H 1.067300 0.661821 0.420604 0.034 Uiso 1 1 calc GR . . . .
H00F H 0.950521 0.522877 0.386697 0.034 Uiso 1 1 calc GR . . . .
C00K C 0.0933(2) 0.4086(3) 0.19053(15) 0.0132(4) Uani 1 1 d . . . . .
C00L C 0.8595(3) 0.9533(3) 0.34538(18) 0.0171(5) Uani 1 1 d . . . . .
C00M C 0.5844(3) 0.3471(3) 0.24405(18) 0.0158(5) Uani 1 1 d . . . . .
H00M H 0.680923 0.389651 0.258325 0.019 Uiso 1 1 calc R . . . .
C00N C 0.8760(3) 0.7109(3) 0.37719(15) 0.0156(5) Uani 1 1 d . . . . .
C00O C 0.3519(3) 0.8381(3) 0.45767(17) 0.0194(5) Uani 1 1 d . . . . .
H00O H 0.296937 0.866417 0.503046 0.023 Uiso 1 1 calc R . . . .
C00P C 0.3984(3) 0.7048(3) 0.45173(16) 0.0173(5) Uani 1 1 d . . . . .
C00Q C 0.1925(3) 0.7013(3) 0.22670(16) 0.0152(5) Uani 1 1 d . . . . .
H00Q H 0.225737 0.801062 0.236882 0.018 Uiso 1 1 calc R . . . .
C00R C -0.0055(3) 0.5048(3) 0.19054(16) 0.0165(5) Uani 1 1 d . . . . .
H00R H -0.104081 0.469549 0.178242 0.020 Uiso 1 1 calc R . . . .
C00S C 0.4851(3) 0.7835(3) 0.07257(17) 0.0185(5) Uani 1 1 d . . . . .
C00T C 0.5488(3) 0.1956(3) 0.23040(19) 0.0176(6) Uani 1 1 d . . . . .
H00T H 0.619641 0.139247 0.237587 0.021 Uiso 1 1 calc R . . . .
C00U C 0.6738(3) 0.6282(3) 0.06901(16) 0.0192(5) Uani 1 1 d . . . . .
C00V C -0.1277(3) 0.0562(3) 0.1218(2) 0.0268(6) Uani 1 1 d . . . . .
H00V H -0.224140 0.015263 0.105564 0.032 Uiso 1 1 calc R . . . .
C00W C -0.0247(3) -0.0364(3) 0.1231(2) 0.0269(6) Uani 1 1 d . . . . .
H00W H -0.054608 -0.136159 0.105510 0.032 Uiso 1 1 calc R . . . .
C00X C 0.0444(3) 0.6514(3) 0.20884(16) 0.0173(5) Uani 1 1 d . . . . .
H00X H -0.019849 0.716915 0.209341 0.021 Uiso 1 1 calc R . . . .
C00Y C 0.4068(3) 0.1311(3) 0.20607(18) 0.0182(6) Uani 1 1 d . . . . .
H00Y H 0.380649 0.030324 0.195522 0.022 Uiso 1 1 calc R . . . .
C00Z C 0.3823(3) 0.9332(3) 0.39987(16) 0.0152(5) Uani 1 1 d . . . . .
C010 C 0.3542(3) 0.6123(3) 0.51711(19) 0.0276(6) Uani 1 1 d . . . . .
H01A H 0.297702 0.521425 0.488638 0.041 Uiso 1 1 calc GR . . . .
H01B H 0.297529 0.662227 0.557657 0.041 Uiso 1 1 calc GR . . . .
H01C H 0.439336 0.594463 0.546733 0.041 Uiso 1 1 calc GR . . . .
C011 C 0.3238(3) 1.0737(3) 0.41207(17) 0.0213(5) Uani 1 1 d . . . . .
H01D H 0.398263 1.150936 0.403709 0.032 Uiso 1 1 calc GR . . . .
H01E H 0.293192 1.094981 0.469180 0.032 Uiso 1 1 calc GR . . . .
H01F H 0.242765 1.065023 0.371102 0.032 Uiso 1 1 calc GR . . . .
C012 C 0.5795(3) 0.6997(3) 0.02891(17) 0.0247(6) Uani 1 1 d . . . . .
H012 H 0.578872 0.691486 -0.030389 0.030 Uiso 1 1 calc R . . . .
C013 C 0.7720(3) 0.5433(4) 0.01430(19) 0.0311(7) Uani 1 1 d . . . . .
H01G H 0.866914 0.600855 0.018237 0.047 Uiso 1 1 calc GR . . . .
H01H H 0.732781 0.520670 -0.044437 0.047 Uiso 1 1 calc GR . . . .
H01I H 0.778415 0.454748 0.034499 0.047 Uiso 1 1 calc GR . . . .
C014 C 0.3758(4) 0.8446(4) 0.0220(2) 0.0315(7) Uani 1 1 d . . . . .
H01J H 0.280060 0.813567 0.038142 0.047 Uiso 1 1 calc GR . . . .
H01K H 0.380282 0.809783 -0.038359 0.047 Uiso 1 1 calc GR . . . .
H01L H 0.397878 0.948902 0.034069 0.047 Uiso 1 1 calc GR . . . .


_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
Tb01 O002 2.3142(16) . ?
Tb01 O003 2.3356(17) . ?
Tb01 O004 2.3257(17) . ?
Tb01 O005 2.3374(16) . ?
Tb01 O006 2.3742(18) . ?
Tb01 O007 2.3243(18) . ?
Tb01 N008 2.5941(19) . ?
Tb01 N00B 2.604(2) . ?
O002 C00Z 1.267(3) . ?
O003 C00N 1.264(3) . ?
O004 C00P 1.260(3) . ?
O005 C00S 1.258(3) . ?
O006 C00U 1.260(3) . ?
O007 C00L 1.261(3) . ?
N008 C00F 1.348(3) . ?
N008 C00Q 1.341(3) . ?
N009 C00C 1.350(3) . ?
N009 C00W 1.319(4) . ?
N00A C00D 1.359(3) . ?
N00A C00V 1.313(4) . ?
N00B C00I 1.353(3) . ?
N00B C00M 1.340(3) . ?
C00C C00D 1.399(3) . ?
C00C C00E 1.456(4) . ?
C00D C00K 1.458(3) . ?
C00E C00I 1.401(4) . ?
C00E C00Y 1.400(4) . ?
C00F C00I 1.458(4) . ?
C00F C00K 1.406(3) . ?
C00G H00A 0.9600 . ?
C00G H00B 0.9600 . ?
C00G H00C 0.9600 . ?
C00G C00L 1.520(4) . ?
C00H H00H 0.9300 . ?
C00H C00L 1.394(4) . ?
C00H C00N 1.402(4) . ?
C00J H00D 0.9600 . ?
C00J H00E 0.9600 . ?
C00J H00F 0.9600 . ?
C00J C00N 1.509(3) . ?
C00K C00R 1.398(3) . ?
C00M H00M 0.9300 . ?
C00M C00T 1.397(4) . ?
C00O H00O 0.9300 . ?
C00O C00P 1.389(4) . ?
C00O C00Z 1.405(4) . ?
C00P C010 1.505(4) . ?
C00Q H00Q 0.9300 . ?
C00Q C00X 1.392(3) . ?
C00R H00R 0.9300 . ?
C00R C00X 1.368(4) . ?
C00S C012 1.405(4) . ?
C00S C014 1.518(4) . ?
C00T H00T 0.9300 . ?
C00T C00Y 1.380(4) . ?
C00U C012 1.391(4) . ?
C00U C013 1.518(4) . ?
C00V H00V 0.9300 . ?
C00V C00W 1.405(4) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Z C011 1.503(3) . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C011 H01D 0.9600 . ?
C011 H01E 0.9600 . ?
C011 H01F 0.9600 . ?
C012 H012 0.9300 . ?
C013 H01G 0.9600 . ?
C013 H01H 0.9600 . ?
C013 H01I 0.9600 . ?
C014 H01J 0.9600 . ?
C014 H01K 0.9600 . ?
C014 H01L 0.9600 . ?

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
O002 Tb01 O003 122.92(6) . . ?
O002 Tb01 O004 73.13(6) . . ?
O002 Tb01 O005 77.25(6) . . ?
O002 Tb01 O006 144.72(6) . . ?
O002 Tb01 O007 76.05(6) . . ?
O002 Tb01 N008 78.46(6) . . ?
O002 Tb01 N00B 133.84(6) . . ?
O003 Tb01 O005 144.44(6) . . ?
O003 Tb01 O006 77.92(6) . . ?
O003 Tb01 N008 136.98(6) . . ?
O003 Tb01 N00B 78.59(7) . . ?
O004 Tb01 O003 76.73(6) . . ?
O004 Tb01 O005 138.74(6) . . ?
O004 Tb01 O006 142.15(6) . . ?
O004 Tb01 N008 75.34(6) . . ?
O004 Tb01 N00B 73.82(7) . . ?
O005 Tb01 O006 71.78(6) . . ?
O005 Tb01 N008 71.05(6) . . ?
O005 Tb01 N00B 109.53(7) . . ?
O006 Tb01 N008 106.27(6) . . ?
O006 Tb01 N00B 73.96(6) . . ?
O007 Tb01 O003 73.25(6) . . ?
O007 Tb01 O004 113.41(7) . . ?
O007 Tb01 O005 85.88(6) . . ?
O007 Tb01 O006 85.15(7) . . ?
O007 Tb01 N008 148.77(6) . . ?
O007 Tb01 N00B 147.86(7) . . ?
N008 Tb01 N00B 62.57(6) . . ?
C00Z O002 Tb01 137.00(15) . . ?
C00N O003 Tb01 134.39(17) . . ?
C00P O004 Tb01 136.14(16) . . ?
C00S O005 Tb01 136.77(16) . . ?
C00U O006 Tb01 135.96(17) . . ?
C00L O007 Tb01 133.13(17) . . ?
C00F N008 Tb01 121.49(15) . . ?
C00Q N008 Tb01 120.57(15) . . ?
C00Q N008 C00F 117.9(2) . . ?
C00W N009 C00C 116.5(2) . . ?
C00V N00A C00D 115.9(2) . . ?
C00I N00B Tb01 121.24(17) . . ?
C00M N00B Tb01 121.03(18) . . ?
C00M N00B C00I 117.7(2) . . ?
N009 C00C C00D 121.1(2) . . ?
N009 C00C C00E 118.6(2) . . ?
C00D C00C C00E 120.3(2) . . ?
N00A C00D C00C 121.8(2) . . ?
N00A C00D C00K 117.9(2) . . ?
C00C C00D C00K 120.3(2) . . ?
C00I C00E C00C 119.5(2) . . ?
C00Y C00E C00C 122.0(3) . . ?
C00Y C00E C00I 118.6(3) . . ?
N008 C00F C00I 117.6(2) . . ?
N008 C00F C00K 122.4(2) . . ?
C00K C00F C00I 119.9(2) . . ?
H00A C00G H00B 109.5 . . ?
H00A C00G H00C 109.5 . . ?
H00B C00G H00C 109.5 . . ?
C00L C00G H00A 109.5 . . ?
C00L C00G H00B 109.5 . . ?
C00L C00G H00C 109.5 . . ?
C00L C00H H00H 118.2 . . ?
C00L C00H C00N 123.6(2) . . ?
C00N C00H H00H 118.2 . . ?
N00B C00I C00E 122.5(2) . . ?
N00B C00I C00F 117.1(2) . . ?
C00E C00I C00F 120.4(2) . . ?
H00D C00J H00E 109.5 . . ?
H00D C00J H00F 109.5 . . ?
H00E C00J H00F 109.5 . . ?
C00N C00J H00D 109.5 . . ?
C00N C00J H00E 109.5 . . ?
C00N C00J H00F 109.5 . . ?
C00F C00K C00D 119.5(2) . . ?
C00R C00K C00D 122.4(2) . . ?
C00R C00K C00F 118.1(2) . . ?
O007 C00L C00G 116.1(2) . . ?
O007 C00L C00H 125.7(3) . . ?
C00H C00L C00G 118.1(2) . . ?
N00B C00M H00M 118.3 . . ?
N00B C00M C00T 123.3(3) . . ?
C00T C00M H00M 118.3 . . ?
O003 C00N C00H 124.7(2) . . ?
O003 C00N C00J 116.8(2) . . ?
C00H C00N C00J 118.4(2) . . ?
C00P C00O H00O 117.7 . . ?
C00P C00O C00Z 124.5(2) . . ?
C00Z C00O H00O 117.7 . . ?
O004 C00P C00O 124.8(2) . . ?
O004 C00P C010 116.5(2) . . ?
C00O C00P C010 118.7(2) . . ?
N008 C00Q H00Q 118.5 . . ?
N008 C00Q C00X 122.9(2) . . ?
C00X C00Q H00Q 118.5 . . ?
C00K C00R H00R 120.4 . . ?
C00X C00R C00K 119.2(2) . . ?
C00X C00R H00R 120.4 . . ?
O005 C00S C012 124.3(2) . . ?
O005 C00S C014 115.9(2) . . ?
C012 C00S C014 119.8(2) . . ?
C00M C00T H00T 120.6 . . ?
C00Y C00T C00M 118.8(3) . . ?
C00Y C00T H00T 120.6 . . ?
O006 C00U C012 125.0(2) . . ?
O006 C00U C013 116.5(2) . . ?
C012 C00U C013 118.6(2) . . ?
N00A C00V H00V 118.8 . . ?
N00A C00V C00W 122.4(2) . . ?
C00W C00V H00V 118.8 . . ?
N009 C00W C00V 122.2(3) . . ?
N009 C00W H00W 118.9 . . ?
C00V C00W H00W 118.9 . . ?
C00Q C00X H00X 120.4 . . ?
C00R C00X C00Q 119.2(2) . . ?
C00R C00X H00X 120.4 . . ?
C00E C00Y H00Y 120.5 . . ?
C00T C00Y C00E 118.9(3) . . ?
C00T C00Y H00Y 120.5 . . ?
O002 C00Z C00O 123.8(2) . . ?
O002 C00Z C011 116.4(2) . . ?
C00O C00Z C011 119.7(2) . . ?
C00P C010 H01A 109.5 . . ?
C00P C010 H01B 109.5 . . ?
C00P C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00Z C011 H01D 109.5 . . ?
C00Z C011 H01E 109.5 . . ?
C00Z C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C00S C012 H012 118.0 . . ?
C00U C012 C00S 124.0(2) . . ?
C00U C012 H012 118.0 . . ?
C00U C013 H01G 109.5 . . ?
C00U C013 H01H 109.5 . . ?
C00U C013 H01I 109.5 . . ?
H01G C013 H01H 109.5 . . ?
H01G C013 H01I 109.5 . . ?
H01H C013 H01I 109.5 . . ?
C00S C014 H01J 109.5 . . ?
C00S C014 H01K 109.5 . . ?
C00S C014 H01L 109.5 . . ?
H01J C014 H01K 109.5 . . ?
H01J C014 H01L 109.5 . . ?
H01K C014 H01L 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.259
_oxdiff_exptl_absorpt_empirical_full_min 0.585
####################################################################### 
# 
# 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_tbtmhdpq
_database_code_depnum_ccdc_archive 'CCDC 1867204'
loop_
_audit_author_name
_audit_author_address
'Yuichi Kitagawa'
;Hokkaido Universtiy
Japan
;
_audit_update_record             
;
2018-09-12 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;
_audit_creation_date             2018-03-08
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H65 N4 O6 Tb'
_chemical_formula_sum            'C47 H62 N4 O6 Tb'
_chemical_formula_weight         937.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C47 H62 N4 O6 Tb'
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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9111(2)
_cell_length_b                   12.2969(2)
_cell_length_c                   19.3981(3)
_cell_angle_alpha                104.160(2)
_cell_angle_beta                 93.820(2)
_cell_angle_gamma                110.125(2)
_cell_volume                     2336.80(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    30213
_cell_measurement_temperature    123
_cell_measurement_theta_max      29.1880
_cell_measurement_theta_min      2.3030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.562
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             970
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-14 8 -9 0.1699
4 2 -27 0.1351
-3 -3 27 0.0789
-4 -2 27 0.0769
15 -6 -6 0.2449
2 3 -27 0.1324
-14 1 -6 0.1772
4 -17 3 0.1153
14 -4 7 0.2556
-4 17 -3 0.1296

_exptl_crystal_size_max          0.467
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.212
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-14.1451 7.5507 -9.0408 0.0000 -0.0707 0.9975
4.3578 1.9761 -26.6497 -0.0006 -0.9990 0.0443
-2.7397 -2.7609 27.1441 0.0006 0.9884 -0.1520
-3.5640 -2.3671 26.9332 0.0006 0.9952 -0.0976
15.2109 -5.8627 -5.7193 -0.0003 -0.4595 -0.8882
1.5834 3.2931 -27.3015 -0.0006 -0.9740 0.2266
-13.7322 1.2730 -6.2586 0.3642 -0.0002 0.9313
4.0327 -17.1152 3.4036 0.9499 -0.0006 -0.3125
14.3497 -4.1965 6.8081 -0.1996 0.0001 -0.9799
-3.5249 17.0239 -3.1681 -0.9606 0.0006 0.2779

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39890
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.957
_diffrn_reflns_theta_min         2.130
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  62.00   0.50    0.50    --   -7.30  14.00  60.00  192
  2  ω    -33.00  82.00   0.50    0.50    --   -7.30  57.00 -60.00  230
  3  ω    -88.00 -63.00   0.50    0.50    --   -7.30  60.00-180.00   50
  4  ω     15.00  58.00   0.50    0.50    --   -7.30  60.00-180.00   86
  5  ω    -73.00 -28.00   0.50    0.50    --   -7.30  29.00-180.00   90
  6  ω     16.00  79.00   0.50    0.50    --   -7.30  29.00-180.00  126
  7  ω    -97.00  82.00   0.50    0.50    --   -7.30  29.00   0.00  358
  8  ω    -88.00 -55.00   0.50    0.50    --   -7.30  14.00  60.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0282008000
_diffrn_orient_matrix_UB_12      -0.0640033000
_diffrn_orient_matrix_UB_13      -0.0093349000
_diffrn_orient_matrix_UB_21      -0.0157030000
_diffrn_orient_matrix_UB_22      0.0033267000
_diffrn_orient_matrix_UB_23      0.0351659000
_diffrn_orient_matrix_UB_31      -0.0623434000
_diffrn_orient_matrix_UB_32      0.0012263000
_diffrn_orient_matrix_UB_33      -0.0117671000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10234
_reflns_number_total             10914
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.445
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.268
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.834
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         10914
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0244
_refine_ls_restrained_S_all      0.834
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0946
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00F(H00F), C00Q(H00Q), C00R(H00R), C00S(H00S), C00U(H00U),
 C00V(H00V), C012(H012), C015(H015), C018(H018), C01E(H01Z)
2.b Idealised Me refined as rotating group:
 C00W(H00A,H00B,H00C), C010(H01A,H01B,H01C), C011(H01D,H01E,H01F), C016(H01G,
 H01H,H01I), C017(H01J,H01K,H01L), C019(H01M,H01N,H01O), C01A(H01P,H01Q,H01R),
 C01B(H01S,H01T,H01U), C01C(H01V,H01W,H01X), C01D(H01Y,H,HA), C01F(H01,HB,HC),
 C01G(H0AA,HD,HE), C01H(H1AA,HF,HG), C01I(H2AA,HH,HI), C01J(H3AA,HJ,HK),
 C01K(H4AA,HL,HM), C01L(HN,HO,H5AA), C01M(H6AA,HP,HQ)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Tb01 Tb 0.68764(2) 0.59055(2) 0.24289(2) 0.01469(5) Uani 1 1 d . . . . .
O002 O 0.53608(15) 0.61705(15) 0.16318(9) 0.0212(3) Uani 1 1 d . . . . .
O003 O 0.80544(16) 0.69260(16) 0.17103(9) 0.0204(3) Uani 1 1 d . . . . .
O004 O 0.79451(15) 0.46072(14) 0.20133(9) 0.0191(3) Uani 1 1 d . . . . .
O005 O 0.52880(15) 0.39659(14) 0.19757(9) 0.0195(3) Uani 1 1 d . . . . .
O006 O 0.69153(17) 0.78115(15) 0.30465(9) 0.0223(3) Uani 1 1 d . . . . .
O007 O 0.89405(16) 0.69736(14) 0.31901(9) 0.0214(3) Uani 1 1 d . . . . .
N008 N 0.4911(2) 0.55598(18) 0.31365(11) 0.0219(4) Uani 1 1 d . . . . .
N009 N 0.6922(2) 0.49048(18) 0.34721(11) 0.0208(4) Uani 1 1 d . . . . .
N00A N 0.4490(3) 0.2767(2) 0.50331(12) 0.0406(6) Uani 1 1 d . . . . .
C00B C 0.5427(2) 0.6676(2) 0.11324(13) 0.0189(4) Uani 1 1 d . . . . .
N00C N 0.2311(3) 0.3323(2) 0.46115(13) 0.0399(6) Uani 1 1 d . . . . .
C00D C 0.6385(2) 0.2618(2) 0.16758(13) 0.0215(5) Uani 1 1 d . . . . .
H00D H 0.627690 0.180655 0.153915 0.026 Uiso 1 1 calc R . . . .
C00E C 0.7852(2) 0.7371(2) 0.12125(12) 0.0164(4) Uani 1 1 d . . . . .
C00F C 0.6614(2) 0.7281(2) 0.09140(13) 0.0205(4) Uani 1 1 d . . . . .
H00F H 0.656932 0.764084 0.054855 0.025 Uiso 1 1 calc R . . . .
C00G C 0.4114(2) 0.6615(2) 0.07399(15) 0.0279(5) Uani 1 1 d . . . . .
C00H C 0.3897(2) 0.1886(2) 0.16748(13) 0.0197(4) Uani 1 1 d . . . . .
C00I C 0.5259(2) 0.2902(2) 0.17875(12) 0.0172(4) Uani 1 1 d . . . . .
C00J C 0.7651(2) 0.3476(2) 0.17573(12) 0.0169(4) Uani 1 1 d . . . . .
C00K C 0.4728(2) 0.4831(2) 0.35742(12) 0.0219(5) Uani 1 1 d . . . . .
C00L C 0.4531(3) 0.3405(2) 0.45423(14) 0.0311(6) Uani 1 1 d . . . . .
C00M C 0.5829(3) 0.4501(2) 0.37616(13) 0.0221(5) Uani 1 1 d . . . . .
C00N C 0.9130(2) 0.8070(2) 0.09611(13) 0.0205(5) Uani 1 1 d . . . . .
C00O C 0.8814(2) 0.3088(2) 0.15625(14) 0.0232(5) Uani 1 1 d . . . . .
C00P C 0.3549(3) 0.4425(2) 0.38492(14) 0.0267(6) Uani 1 1 d . . . . .
C00Q C 0.3921(3) 0.5900(2) 0.29727(15) 0.0295(5) Uani 1 1 d . . . . .
H00Q H 0.404403 0.641677 0.268278 0.035 Uiso 1 1 calc R . . . .
C00R C 0.6873(3) 0.3584(2) 0.44582(14) 0.0324(6) Uani 1 1 d . . . . .
H00R H 0.686326 0.314665 0.478827 0.039 Uiso 1 1 calc R . . . .
C00S C 0.9177(3) 0.9026(2) 0.34757(13) 0.0251(5) Uani 1 1 d . . . . .
H00S H 0.977993 0.981769 0.365434 0.030 Uiso 1 1 calc R . . . .
C00T C 0.5747(3) 0.3811(2) 0.42552(13) 0.0264(5) Uani 1 1 d . . . . .
C00U C 0.2709(3) 0.5521(3) 0.32131(17) 0.0357(6) Uani 1 1 d . . . . .
H00U H 0.203585 0.576479 0.307565 0.043 Uiso 1 1 calc R . . . .
C00V C 0.2532(3) 0.4786(3) 0.36545(16) 0.0337(6) Uani 1 1 d . . . . .
H00V H 0.173431 0.452819 0.382398 0.040 Uiso 1 1 calc R . . . .
C00W C 1.1313(3) 0.7649(3) 0.41493(16) 0.0391(7) Uani 1 1 d . . . . .
H00A H 1.095433 0.788162 0.457521 0.059 Uiso 1 1 calc GR . . . .
H00B H 1.223611 0.781204 0.427949 0.059 Uiso 1 1 calc GR . . . .
H00C H 1.085272 0.680144 0.391681 0.059 Uiso 1 1 calc GR . . . .
C00X C 0.3449(3) 0.3684(2) 0.43373(14) 0.0309(6) Uani 1 1 d . . . . .
C00Y C 0.7848(3) 0.8838(2) 0.32769(12) 0.0222(5) Uani 1 1 d . . . . .
C00Z C 0.9653(2) 0.8088(2) 0.34215(13) 0.0224(5) Uani 1 1 d . . . . .
C010 C 0.2813(2) 0.2411(2) 0.17149(17) 0.0326(6) Uani 1 1 d . . . . .
H01A H 0.296971 0.298585 0.217796 0.049 Uiso 1 1 calc GR . . . .
H01B H 0.196731 0.177161 0.164814 0.049 Uiso 1 1 calc GR . . . .
H01C H 0.282184 0.280510 0.134391 0.049 Uiso 1 1 calc GR . . . .
C011 C 0.8877(3) 0.8431(3) 0.02820(16) 0.0345(7) Uani 1 1 d . . . . .
H01D H 0.836261 0.772139 -0.010216 0.052 Uiso 1 1 calc GR . . . .
H01E H 0.970734 0.883343 0.014592 0.052 Uiso 1 1 calc GR . . . .
H01F H 0.840344 0.896649 0.037522 0.052 Uiso 1 1 calc GR . . . .
C012 C 0.7979(3) 0.4010(2) 0.41685(14) 0.0331(6) Uani 1 1 d . . . . .
H012 H 0.873428 0.386984 0.430029 0.040 Uiso 1 1 calc R . . . .
C013 C 0.7415(3) 0.9926(2) 0.33195(14) 0.0295(5) Uani 1 1 d . . . . .
C014 C 1.1144(3) 0.8372(2) 0.36321(15) 0.0317(6) Uani 1 1 d . . . . .
C015 C 0.7971(3) 0.4660(2) 0.36701(14) 0.0268(5) Uani 1 1 d . . . . .
H015 H 0.872796 0.493371 0.346823 0.032 Uiso 1 1 calc R . . . .
C016 C 1.1664(3) 0.7964(3) 0.29365(17) 0.0380(7) Uani 1 1 d . . . . .
H01G H 1.256323 0.803821 0.305414 0.057 Uiso 1 1 calc GR . . . .
H01H H 1.162658 0.846317 0.263079 0.057 Uiso 1 1 calc GR . . . .
H01I H 1.112701 0.713698 0.268975 0.057 Uiso 1 1 calc GR . . . .
C017 C 0.3618(3) 0.0943(2) 0.09408(15) 0.0316(6) Uani 1 1 d . . . . .
H01J H 0.373192 0.133881 0.056703 0.047 Uiso 1 1 calc GR . . . .
H01K H 0.272603 0.036976 0.085878 0.047 Uiso 1 1 calc GR . . . .
H01L H 0.422198 0.052952 0.093750 0.047 Uiso 1 1 calc GR . . . .
C018 C 0.3358(4) 0.2448(3) 0.52926(15) 0.0462(9) Uani 1 1 d . . . . .
H018 H 0.328443 0.201833 0.563125 0.055 Uiso 1 1 calc R . . . .
C019 C 0.3979(4) 0.6050(4) -0.00701(19) 0.0566(10) Uani 1 1 d . . . . .
H01M H 0.467413 0.656081 -0.025670 0.085 Uiso 1 1 calc GR . . . .
H01N H 0.313660 0.596375 -0.030822 0.085 Uiso 1 1 calc GR . . . .
H01O H 0.404077 0.526927 -0.015395 0.085 Uiso 1 1 calc GR . . . .
C01A C 0.9950(3) 0.7266(3) 0.08220(18) 0.0359(7) Uani 1 1 d . . . . .
H01P H 1.009094 0.702123 0.124440 0.054 Uiso 1 1 calc GR . . . .
H01Q H 1.078846 0.771097 0.071133 0.054 Uiso 1 1 calc GR . . . .
H01R H 0.948245 0.656387 0.042335 0.054 Uiso 1 1 calc GR . . . .
C01B C 0.9878(2) 0.9206(2) 0.15746(15) 0.0309(6) Uani 1 1 d . . . . .
H01S H 0.942767 0.975888 0.160781 0.046 Uiso 1 1 calc GR . . . .
H01T H 1.075879 0.957840 0.148492 0.046 Uiso 1 1 calc GR . . . .
H01U H 0.992129 0.899768 0.201905 0.046 Uiso 1 1 calc GR . . . .
C01C C 0.9666(3) 0.3945(3) 0.1181(2) 0.0509(9) Uani 1 1 d . . . . .
H01V H 0.917340 0.383850 0.072461 0.076 Uiso 1 1 calc GR . . . .
H01W H 1.044841 0.377309 0.110579 0.076 Uiso 1 1 calc GR . . . .
H01X H 0.991194 0.476429 0.147311 0.076 Uiso 1 1 calc GR . . . .
C01D C 0.3905(3) 0.1287(3) 0.22877(17) 0.0383(7) Uani 1 1 d . . . . .
H01Y H 0.456865 0.093592 0.225639 0.058 Uiso 1 1 calc GR . . . .
H H 0.305331 0.066743 0.224262 0.058 Uiso 1 1 calc GR . . . .
HA H 0.409981 0.188543 0.274503 0.058 Uiso 1 1 calc GR . . . .
C01E C 0.2297(4) 0.2720(3) 0.50875(17) 0.0464(9) Uani 1 1 d . . . . .
H01Z H 0.153897 0.246833 0.529231 0.056 Uiso 1 1 calc R . . . .
C01F C 0.8392(3) 0.1799(3) 0.1088(2) 0.0463(8) Uani 1 1 d . . . . .
H01 H 0.788920 0.125275 0.133557 0.069 Uiso 1 1 calc GR . . . .
HB H 0.916191 0.162423 0.098014 0.069 Uiso 1 1 calc GR . . . .
HC H 0.785630 0.170266 0.064747 0.069 Uiso 1 1 calc GR . . . .
C01G C 0.6414(4) 0.9903(3) 0.3823(2) 0.0549(9) Uani 1 1 d . . . . .
H0AA H 0.567620 0.914571 0.365796 0.082 Uiso 1 1 calc GR . . . .
HD H 0.611067 1.055176 0.383122 0.082 Uiso 1 1 calc GR . . . .
HE H 0.681775 0.999788 0.430011 0.082 Uiso 1 1 calc GR . . . .
C01H C 1.1964(4) 0.9711(3) 0.4005(3) 0.0609(11) Uani 1 1 d . . . . .
H1AA H 1.164092 0.996949 0.443949 0.091 Uiso 1 1 calc GR . . . .
HF H 1.188716 1.018248 0.368780 0.091 Uiso 1 1 calc GR . . . .
HG H 1.287515 0.981968 0.412002 0.091 Uiso 1 1 calc GR . . . .
C01I C 0.4127(4) 0.7885(4) 0.0829(3) 0.0682(13) Uani 1 1 d . . . . .
H2AA H 0.414397 0.826136 0.132676 0.102 Uiso 1 1 calc GR . . . .
HH H 0.334712 0.784005 0.054430 0.102 Uiso 1 1 calc GR . . . .
HI H 0.489849 0.835318 0.067041 0.102 Uiso 1 1 calc GR . . . .
C01J C 0.6812(4) 0.9783(3) 0.25635(18) 0.0524(9) Uani 1 1 d . . . . .
H3AA H 0.747532 0.984003 0.225834 0.079 Uiso 1 1 calc GR . . . .
HJ H 0.647389 1.040970 0.256995 0.079 Uiso 1 1 calc GR . . . .
HK H 0.610325 0.900881 0.238165 0.079 Uiso 1 1 calc GR . . . .
C01K C 0.8589(4) 1.1148(3) 0.3590(3) 0.0545(10) Uani 1 1 d . . . . .
H4AA H 0.890360 1.129896 0.409134 0.082 Uiso 1 1 calc GR . . . .
HL H 0.830587 1.178059 0.352803 0.082 Uiso 1 1 calc GR . . . .
HM H 0.928911 1.112541 0.331879 0.082 Uiso 1 1 calc GR . . . .
C01L C 0.2961(3) 0.5877(7) 0.1010(3) 0.113(3) Uani 1 1 d . . . . .
HN H 0.299047 0.509086 0.096263 0.170 Uiso 1 1 calc GR . . . .
HO H 0.215569 0.579574 0.073296 0.170 Uiso 1 1 calc GR . . . .
H5AA H 0.299437 0.626727 0.150773 0.170 Uiso 1 1 calc GR . . . .
C01M C 0.9603(4) 0.3201(5) 0.2267(2) 0.0707(14) Uani 1 1 d . . . . .
H6AA H 0.994820 0.402884 0.255545 0.106 Uiso 1 1 calc GR . . . .
HP H 1.032128 0.293597 0.216919 0.106 Uiso 1 1 calc GR . . . .
HQ H 0.903853 0.270814 0.252206 0.106 Uiso 1 1 calc GR . . . .


_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
Tb01 O002 2.3469(16) . ?
Tb01 O003 2.2705(16) . ?
Tb01 O004 2.3098(15) . ?
Tb01 O005 2.3220(15) . ?
Tb01 O006 2.3412(16) . ?
Tb01 O007 2.3559(16) . ?
Tb01 N008 2.5914(19) . ?
Tb01 N009 2.619(2) . ?
O002 C00B 1.266(3) . ?
O003 C00E 1.263(3) . ?
O004 C00J 1.272(3) . ?
O005 C00I 1.258(3) . ?
O006 C00Y 1.269(3) . ?
O007 C00Z 1.266(3) . ?
N008 C00K 1.355(3) . ?
N008 C00Q 1.331(3) . ?
N009 C00M 1.343(3) . ?
N009 C015 1.335(3) . ?
N00A C00L 1.368(3) . ?
N00A C018 1.333(4) . ?
C00B C00F 1.406(3) . ?
C00B C00G 1.546(3) . ?
N00C C00X 1.358(3) . ?
N00C C01E 1.316(4) . ?
C00D H00D 0.9300 . ?
C00D C00I 1.404(3) . ?
C00D C00J 1.390(3) . ?
C00E C00F 1.390(3) . ?
C00E C00N 1.547(3) . ?
C00F H00F 0.9300 . ?
C00G C019 1.529(4) . ?
C00G C01I 1.523(5) . ?
C00G C01L 1.488(4) . ?
C00H C00I 1.537(3) . ?
C00H C010 1.528(3) . ?
C00H C017 1.535(3) . ?
C00H C01D 1.545(3) . ?
C00J C00O 1.540(3) . ?
C00K C00M 1.446(4) . ?
C00K C00P 1.403(3) . ?
C00L C00T 1.448(4) . ?
C00L C00X 1.398(5) . ?
C00M C00T 1.415(3) . ?
C00N C011 1.527(4) . ?
C00N C01A 1.536(4) . ?
C00N C01B 1.518(4) . ?
C00O C01C 1.523(4) . ?
C00O C01F 1.517(4) . ?
C00O C01M 1.515(4) . ?
C00P C00V 1.392(4) . ?
C00P C00X 1.451(4) . ?
C00Q H00Q 0.9300 . ?
C00Q C00U 1.395(4) . ?
C00R H00R 0.9300 . ?
C00R C00T 1.403(4) . ?
C00R C012 1.358(4) . ?
C00S H00S 0.9300 . ?
C00S C00Y 1.398(4) . ?
C00S C00Z 1.404(3) . ?
C00U H00U 0.9300 . ?
C00U C00V 1.367(4) . ?
C00V H00V 0.9300 . ?
C00W H00A 0.9600 . ?
C00W H00B 0.9600 . ?
C00W H00C 0.9600 . ?
C00W C014 1.534(4) . ?
C00Y C013 1.550(3) . ?
C00Z C014 1.545(4) . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C011 H01D 0.9600 . ?
C011 H01E 0.9600 . ?
C011 H01F 0.9600 . ?
C012 H012 0.9300 . ?
C012 C015 1.399(4) . ?
C013 C01G 1.512(4) . ?
C013 C01J 1.510(4) . ?
C013 C01K 1.541(5) . ?
C014 C016 1.536(4) . ?
C014 C01H 1.534(4) . ?
C015 H015 0.9300 . ?
C016 H01G 0.9600 . ?
C016 H01H 0.9600 . ?
C016 H01I 0.9600 . ?
C017 H01J 0.9600 . ?
C017 H01K 0.9600 . ?
C017 H01L 0.9600 . ?
C018 H018 0.9300 . ?
C018 C01E 1.371(6) . ?
C019 H01M 0.9600 . ?
C019 H01N 0.9600 . ?
C019 H01O 0.9600 . ?
C01A H01P 0.9600 . ?
C01A H01Q 0.9600 . ?
C01A H01R 0.9600 . ?
C01B H01S 0.9600 . ?
C01B H01T 0.9600 . ?
C01B H01U 0.9600 . ?
C01C H01V 0.9600 . ?
C01C H01W 0.9600 . ?
C01C H01X 0.9600 . ?
C01D H01Y 0.9600 . ?
C01D H 0.9600 . ?
C01D HA 0.9600 . ?
C01E H01Z 0.9300 . ?
C01F H01 0.9600 . ?
C01F HB 0.9600 . ?
C01F HC 0.9600 . ?
C01G H0AA 0.9600 . ?
C01G HD 0.9600 . ?
C01G HE 0.9600 . ?
C01H H1AA 0.9600 . ?
C01H HF 0.9600 . ?
C01H HG 0.9600 . ?
C01I H2AA 0.9600 . ?
C01I HH 0.9600 . ?
C01I HI 0.9600 . ?
C01J H3AA 0.9600 . ?
C01J HJ 0.9600 . ?
C01J HK 0.9600 . ?
C01K H4AA 0.9600 . ?
C01K HL 0.9600 . ?
C01K HM 0.9600 . ?
C01L HN 0.9600 . ?
C01L HO 0.9600 . ?
C01L H5AA 0.9600 . ?
C01M H6AA 0.9600 . ?
C01M HP 0.9600 . ?
C01M HQ 0.9600 . ?

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
O002 Tb01 O007 141.23(6) . . ?
O002 Tb01 N008 81.06(6) . . ?
O002 Tb01 N009 140.13(6) . . ?
O003 Tb01 O002 72.83(6) . . ?
O003 Tb01 O004 82.31(6) . . ?
O003 Tb01 O005 122.35(6) . . ?
O003 Tb01 O006 83.48(6) . . ?
O003 Tb01 O007 79.13(6) . . ?
O003 Tb01 N008 147.69(6) . . ?
O003 Tb01 N009 147.01(6) . . ?
O004 Tb01 O002 120.48(6) . . ?
O004 Tb01 O005 71.95(5) . . ?
O004 Tb01 O006 151.13(6) . . ?
O004 Tb01 O007 80.57(5) . . ?
O004 Tb01 N008 128.26(6) . . ?
O004 Tb01 N009 77.53(6) . . ?
O005 Tb01 O002 77.52(6) . . ?
O005 Tb01 O006 136.46(6) . . ?
O005 Tb01 O007 141.08(5) . . ?
O005 Tb01 N008 68.01(6) . . ?
O005 Tb01 N009 75.44(6) . . ?
O006 Tb01 O002 78.48(6) . . ?
O006 Tb01 O007 72.13(6) . . ?
O006 Tb01 N008 72.76(6) . . ?
O006 Tb01 N009 102.14(6) . . ?
O007 Tb01 N008 112.60(6) . . ?
O007 Tb01 N009 72.05(6) . . ?
N008 Tb01 N009 61.87(6) . . ?
C00B O002 Tb01 136.08(14) . . ?
C00E O003 Tb01 138.52(15) . . ?
C00J O004 Tb01 137.94(14) . . ?
C00I O005 Tb01 137.46(14) . . ?
C00Y O006 Tb01 132.07(15) . . ?
C00Z O007 Tb01 132.55(15) . . ?
C00K N008 Tb01 121.07(15) . . ?
C00Q N008 Tb01 120.15(16) . . ?
C00Q N008 C00K 117.5(2) . . ?
C00M N009 Tb01 120.12(16) . . ?
C015 N009 Tb01 121.06(17) . . ?
C015 N009 C00M 118.4(2) . . ?
C018 N00A C00L 115.0(3) . . ?
O002 C00B C00F 124.0(2) . . ?
O002 C00B C00G 117.6(2) . . ?
C00F C00B C00G 118.4(2) . . ?
C01E N00C C00X 116.4(3) . . ?
C00I C00D H00D 118.0 . . ?
C00J C00D H00D 118.0 . . ?
C00J C00D C00I 124.0(2) . . ?
O003 C00E C00F 124.6(2) . . ?
O003 C00E C00N 113.8(2) . . ?
C00F C00E C00N 121.6(2) . . ?
C00B C00F H00F 118.1 . . ?
C00E C00F C00B 123.8(2) . . ?
C00E C00F H00F 118.1 . . ?
C019 C00G C00B 109.7(2) . . ?
C019 C00G C01I 106.0(3) . . ?
C01I C00G C00B 110.2(2) . . ?
C01L C00G C00B 110.8(2) . . ?
C01L C00G C019 109.0(4) . . ?
C01L C00G C01I 111.0(4) . . ?
C00I C00H C017 111.00(19) . . ?
C00I C00H C01D 107.54(19) . . ?
C010 C00H C00I 110.01(19) . . ?
C010 C00H C017 109.1(2) . . ?
C010 C00H C01D 109.2(2) . . ?
C017 C00H C01D 110.0(2) . . ?
O005 C00I C00D 123.5(2) . . ?
O005 C00I C00H 116.45(19) . . ?
C00D C00I C00H 120.0(2) . . ?
O004 C00J C00D 123.7(2) . . ?
O004 C00J C00O 115.55(19) . . ?
C00D C00J C00O 120.7(2) . . ?
N008 C00K C00M 116.6(2) . . ?
N008 C00K C00P 122.7(2) . . ?
C00P C00K C00M 120.7(2) . . ?
N00A C00L C00T 117.8(3) . . ?
N00A C00L C00X 121.2(3) . . ?
C00X C00L C00T 120.9(2) . . ?
N009 C00M C00K 117.8(2) . . ?
N009 C00M C00T 122.3(3) . . ?
C00T C00M C00K 119.9(2) . . ?
C011 C00N C00E 113.7(2) . . ?
C011 C00N C01A 109.3(2) . . ?
C01A C00N C00E 107.9(2) . . ?
C01B C00N C00E 106.80(19) . . ?
C01B C00N C011 108.9(2) . . ?
C01B C00N C01A 110.1(2) . . ?
C01C C00O C00J 108.5(2) . . ?
C01C C00O C01F 109.2(3) . . ?
C01F C00O C00J 113.9(2) . . ?
C01M C00O C00J 106.7(2) . . ?
C01M C00O C01C 110.0(3) . . ?
C01M C00O C01F 108.4(3) . . ?
C00K C00P C00X 119.4(3) . . ?
C00V C00P C00K 117.9(2) . . ?
C00V C00P C00X 122.7(2) . . ?
N008 C00Q H00Q 118.3 . . ?
N008 C00Q C00U 123.5(2) . . ?
C00U C00Q H00Q 118.3 . . ?
C00T C00R H00R 120.3 . . ?
C012 C00R H00R 120.3 . . ?
C012 C00R C00T 119.4(2) . . ?
C00Y C00S H00S 118.1 . . ?
C00Y C00S C00Z 123.8(2) . . ?
C00Z C00S H00S 118.1 . . ?
C00M C00T C00L 119.0(3) . . ?
C00R C00T C00L 123.2(2) . . ?
C00R C00T C00M 117.8(2) . . ?
C00Q C00U H00U 120.7 . . ?
C00V C00U C00Q 118.7(3) . . ?
C00V C00U H00U 120.7 . . ?
C00P C00V H00V 120.1 . . ?
C00U C00V C00P 119.7(2) . . ?
C00U C00V H00V 120.1 . . ?
H00A C00W H00B 109.5 . . ?
H00A C00W H00C 109.5 . . ?
H00B C00W H00C 109.5 . . ?
C014 C00W H00A 109.5 . . ?
C014 C00W H00B 109.5 . . ?
C014 C00W H00C 109.5 . . ?
N00C C00X C00L 121.4(3) . . ?
N00C C00X C00P 118.6(3) . . ?
C00L C00X C00P 120.0(2) . . ?
O006 C00Y C00S 124.9(2) . . ?
O006 C00Y C013 114.6(2) . . ?
C00S C00Y C013 120.5(2) . . ?
O007 C00Z C00S 124.6(2) . . ?
O007 C00Z C014 114.8(2) . . ?
C00S C00Z C014 120.6(2) . . ?
C00H C010 H01A 109.5 . . ?
C00H C010 H01B 109.5 . . ?
C00H C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00N C011 H01D 109.5 . . ?
C00N C011 H01E 109.5 . . ?
C00N C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C00R C012 H012 120.3 . . ?
C00R C012 C015 119.4(3) . . ?
C015 C012 H012 120.3 . . ?
C01G C013 C00Y 109.4(2) . . ?
C01G C013 C01K 108.8(3) . . ?
C01J C013 C00Y 106.6(2) . . ?
C01J C013 C01G 110.8(3) . . ?
C01J C013 C01K 108.8(3) . . ?
C01K C013 C00Y 112.4(2) . . ?
C00W C014 C00Z 108.8(2) . . ?
C00W C014 C016 109.6(2) . . ?
C00W C014 C01H 107.8(3) . . ?
C016 C014 C00Z 107.3(2) . . ?
C016 C014 C01H 109.2(3) . . ?
C01H C014 C00Z 114.0(2) . . ?
N009 C015 C012 122.7(3) . . ?
N009 C015 H015 118.6 . . ?
C012 C015 H015 118.6 . . ?
C014 C016 H01G 109.5 . . ?
C014 C016 H01H 109.5 . . ?
C014 C016 H01I 109.5 . . ?
H01G C016 H01H 109.5 . . ?
H01G C016 H01I 109.5 . . ?
H01H C016 H01I 109.5 . . ?
C00H C017 H01J 109.5 . . ?
C00H C017 H01K 109.5 . . ?
C00H C017 H01L 109.5 . . ?
H01J C017 H01K 109.5 . . ?
H01J C017 H01L 109.5 . . ?
H01K C017 H01L 109.5 . . ?
N00A C018 H018 118.2 . . ?
N00A C018 C01E 123.6(3) . . ?
C01E C018 H018 118.2 . . ?
C00G C019 H01M 109.5 . . ?
C00G C019 H01N 109.5 . . ?
C00G C019 H01O 109.5 . . ?
H01M C019 H01N 109.5 . . ?
H01M C019 H01O 109.5 . . ?
H01N C019 H01O 109.5 . . ?
C00N C01A H01P 109.5 . . ?
C00N C01A H01Q 109.5 . . ?
C00N C01A H01R 109.5 . . ?
H01P C01A H01Q 109.5 . . ?
H01P C01A H01R 109.5 . . ?
H01Q C01A H01R 109.5 . . ?
C00N C01B H01S 109.5 . . ?
C00N C01B H01T 109.5 . . ?
C00N C01B H01U 109.5 . . ?
H01S C01B H01T 109.5 . . ?
H01S C01B H01U 109.5 . . ?
H01T C01B H01U 109.5 . . ?
C00O C01C H01V 109.5 . . ?
C00O C01C H01W 109.5 . . ?
C00O C01C H01X 109.5 . . ?
H01V C01C H01W 109.5 . . ?
H01V C01C H01X 109.5 . . ?
H01W C01C H01X 109.5 . . ?
C00H C01D H01Y 109.5 . . ?
C00H C01D H 109.5 . . ?
C00H C01D HA 109.5 . . ?
H01Y C01D H 109.5 . . ?
H01Y C01D HA 109.5 . . ?
H C01D HA 109.5 . . ?
N00C C01E C018 122.4(3) . . ?
N00C C01E H01Z 118.8 . . ?
C018 C01E H01Z 118.8 . . ?
C00O C01F H01 109.5 . . ?
C00O C01F HB 109.5 . . ?
C00O C01F HC 109.5 . . ?
H01 C01F HB 109.5 . . ?
H01 C01F HC 109.5 . . ?
HB C01F HC 109.5 . . ?
C013 C01G H0AA 109.5 . . ?
C013 C01G HD 109.5 . . ?
C013 C01G HE 109.5 . . ?
H0AA C01G HD 109.5 . . ?
H0AA C01G HE 109.5 . . ?
HD C01G HE 109.5 . . ?
C014 C01H H1AA 109.5 . . ?
C014 C01H HF 109.5 . . ?
C014 C01H HG 109.5 . . ?
H1AA C01H HF 109.5 . . ?
H1AA C01H HG 109.5 . . ?
HF C01H HG 109.5 . . ?
C00G C01I H2AA 109.5 . . ?
C00G C01I HH 109.5 . . ?
C00G C01I HI 109.5 . . ?
H2AA C01I HH 109.5 . . ?
H2AA C01I HI 109.5 . . ?
HH C01I HI 109.5 . . ?
C013 C01J H3AA 109.5 . . ?
C013 C01J HJ 109.5 . . ?
C013 C01J HK 109.5 . . ?
H3AA C01J HJ 109.5 . . ?
H3AA C01J HK 109.5 . . ?
HJ C01J HK 109.5 . . ?
C013 C01K H4AA 109.5 . . ?
C013 C01K HL 109.5 . . ?
C013 C01K HM 109.5 . . ?
H4AA C01K HL 109.5 . . ?
H4AA C01K HM 109.5 . . ?
HL C01K HM 109.5 . . ?
C00G C01L HN 109.5 . . ?
C00G C01L HO 109.5 . . ?
C00G C01L H5AA 109.5 . . ?
HN C01L HO 109.5 . . ?
HN C01L H5AA 109.5 . . ?
HO C01L H5AA 109.5 . . ?
C00O C01M H6AA 109.5 . . ?
C00O C01M HP 109.5 . . ?
C00O C01M HQ 109.5 . . ?
H6AA C01M HP 109.5 . . ?
H6AA C01M HQ 109.5 . . ?
HP C01M HQ 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.219
_oxdiff_exptl_absorpt_empirical_full_min 0.708
####################################################################### 
# 
# 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_gdacacdpq
_database_code_depnum_ccdc_archive 'CCDC 1975471'
loop_
_audit_author_name
_audit_author_address
'Yuichi Kitagawa'
;Hokkaido University
Japan
;
_audit_update_record             
;
2020-01-05 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;
_audit_creation_date             2018-02-16
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H29 Gd N4 O6'
_chemical_formula_sum            'C29 H29 Gd N4 O6'
_chemical_formula_weight         686.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29 H26 Gd N4 O6'
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'
Gd Gd -0.1653 3.9035 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   14.962(2)
_cell_length_b                   17.893(4)
_cell_length_c                   23.016(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.821(15)
_cell_angle_gamma                90
_cell_volume                     6130(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    720
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.3980
_cell_measurement_theta_min      2.4470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.209
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2744
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 18 21 0.0090
0 21 18 0.0091
2 -21 -18 0.0277
-21 -4 1 0.0282
-3 24 -7 0.0101
20 6 -2 0.1150
4 -24 7 0.0121

_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.024
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.2189 18.3642 21.4941 -0.9946 0.1033 0.0001
-0.4747 20.7924 18.3135 -0.9864 -0.0012 0.1644
1.5563 -20.9545 -18.0340 0.9762 0.0012 -0.2169
-20.8198 -3.7635 1.4674 0.2845 0.3167 0.9048
-3.3034 24.2378 -6.9835 -0.5977 -0.6654 0.4472
20.4649 6.0277 -2.1189 -0.3400 -0.3784 -0.8609
4.4491 -23.9596 6.8821 0.5802 0.6460 -0.4961

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2270
_diffrn_reflns_av_unetI/netI     0.3169
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26114
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.103
_diffrn_reflns_theta_min         2.416
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     60.00  94.00   0.50    0.50    --    5.00  43.00-120.00   68
  2  ω    -97.00  72.00   0.50    0.50    --   -7.20  43.00 150.00  338
  3  ω      8.00  53.00   0.50    0.50    --   -7.20  14.00  60.00   90
  4  ω    -97.00 -45.00   0.50    0.50    --   -7.20  14.00  60.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0093219000
_diffrn_orient_matrix_UB_12      -0.0312835000
_diffrn_orient_matrix_UB_13      -0.0185851000
_diffrn_orient_matrix_UB_21      -0.0095662000
_diffrn_orient_matrix_UB_22      -0.0217382000
_diffrn_orient_matrix_UB_23      0.0243664000
_diffrn_orient_matrix_UB_31      -0.0457522000
_diffrn_orient_matrix_UB_32      0.0108953000
_diffrn_orient_matrix_UB_33      -0.0045792000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3269
_reflns_number_total             7182
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.219
_refine_diff_density_min         -1.713
_refine_diff_density_rms         0.234
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         7182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1902
_refine_ls_R_factor_gt           0.0780
_refine_ls_restrained_S_all      0.906
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0327P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1576
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00Q(H00Q),
 C00S(H00S), C00T(H00T), C00U(H00U), C011(H011), C013(H013)
2.b Idealised Me refined as rotating group:
 C00G(H00A,H00B,H00C), C00N(H00D,H00F,H00G), C00Z(H00H,H00M,H00N), C014(H01A,
 H01B,H01C), C015(H01D,H01E,H01F), C016(H01G,H01H,H01I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Gd01 Gd 0.45193(3) 0.22844(3) 0.63419(2) 0.01956(16) Uani 1 1 d . . . . .
O004 O 0.3358(4) 0.3029(4) 0.6671(2) 0.0206(16) Uani 1 1 d . . . . .
O005 O 0.4860(4) 0.2437(4) 0.7353(3) 0.0267(18) Uani 1 1 d . . . . .
O006 O 0.4696(4) 0.1067(4) 0.6683(3) 0.0245(17) Uani 1 1 d . . . . .
O007 O 0.3151(4) 0.1659(4) 0.6028(3) 0.0204(16) Uani 1 1 d . . . . .
O008 O 0.4934(4) 0.1651(4) 0.5507(3) 0.0291(17) Uani 1 1 d . . . . .
N009 N 0.5020(5) 0.3701(4) 0.6336(3) 0.0169(18) Uani 1 1 d . . . . .
O00A O 0.6100(4) 0.2279(4) 0.6407(3) 0.0310(16) Uani 1 1 d . . . . .
N00B N 0.3336(5) 0.5517(5) 0.4584(3) 0.024(2) Uani 1 1 d . . . . .
N00C N 0.4002(5) 0.3071(5) 0.5417(3) 0.0189(19) Uani 1 1 d . . . . .
N00D N 0.4351(5) 0.6182(5) 0.5551(3) 0.026(2) Uani 1 1 d . . . . .
C00E C 0.3658(6) 0.3097(6) 0.7697(4) 0.024(2) Uani 1 1 d . . . . .
H00E H 0.344077 0.328185 0.803268 0.028 Uiso 1 1 calc R . . . .
C00F C 0.3143(7) 0.3243(6) 0.7164(4) 0.024(2) Uani 1 1 d . . . . .
C00G C 0.2313(6) 0.3709(6) 0.7160(4) 0.027(3) Uani 1 1 d . . . . .
H00A H 0.242418 0.419609 0.700753 0.040 Uiso 1 1 calc GR . . . .
H00B H 0.214957 0.375689 0.755138 0.040 Uiso 1 1 calc GR . . . .
H00C H 0.183108 0.347486 0.691930 0.040 Uiso 1 1 calc GR . . . .
C00H C 0.4448(6) 0.2710(6) 0.7768(4) 0.023(2) Uani 1 1 d . . . . .
C00I C 0.3463(7) 0.0382(6) 0.6226(4) 0.026(2) Uani 1 1 d . . . . .
H00I H 0.323671 -0.009808 0.615955 0.031 Uiso 1 1 calc R . . . .
C00J C 0.3444(6) 0.6250(6) 0.4638(4) 0.026(3) Uani 1 1 d . . . . .
H00J H 0.317138 0.655461 0.434441 0.031 Uiso 1 1 calc R . . . .
C00K C 0.5541(6) 0.3990(6) 0.6759(4) 0.024(2) Uani 1 1 d . . . . .
H00K H 0.583969 0.366808 0.703022 0.029 Uiso 1 1 calc R . . . .
C00L C 0.5264(6) 0.5256(5) 0.6436(4) 0.020(2) Uani 1 1 d . . . . .
H00L H 0.534374 0.576872 0.647889 0.024 Uiso 1 1 calc R . . . .
C00M C 0.5665(7) 0.1402(6) 0.5354(4) 0.026(2) Uani 1 1 d . . . . .
C00N C 0.4911(6) 0.2588(6) 0.8374(4) 0.028(3) Uani 1 1 d . . . . .
H00D H 0.501974 0.206399 0.843668 0.042 Uiso 1 1 calc GR . . . .
H00F H 0.453557 0.277086 0.865753 0.042 Uiso 1 1 calc GR . . . .
H00G H 0.547260 0.285219 0.841483 0.042 Uiso 1 1 calc GR . . . .
C00O C 0.4068(6) 0.3834(6) 0.5427(4) 0.019(2) Uani 1 1 d . . . . .
C00P C 0.3758(6) 0.5099(6) 0.5020(4) 0.023(2) Uani 1 1 d . . . . .
C00Q C 0.6521(7) 0.1521(6) 0.5621(5) 0.035(3) Uani 1 1 d . . . . .
H00Q H 0.700032 0.129974 0.545768 0.042 Uiso 1 1 calc R . . . .
C00R C 0.4704(6) 0.4952(5) 0.5954(4) 0.014(2) Uani 1 1 d . . . . .
C00S C 0.3949(7) 0.6594(6) 0.5117(5) 0.034(3) Uani 1 1 d . . . . .
H00S H 0.400255 0.711127 0.512968 0.040 Uiso 1 1 calc R . . . .
C00T C 0.5683(6) 0.4762(6) 0.6833(4) 0.024(2) Uani 1 1 d . . . . .
H00T H 0.605886 0.493829 0.715039 0.029 Uiso 1 1 calc R . . . .
C00U C 0.3232(6) 0.3929(6) 0.4479(4) 0.025(3) Uani 1 1 d . . . . .
H00U H 0.296448 0.421136 0.416987 0.030 Uiso 1 1 calc R . . . .
C00V C 0.4603(6) 0.4173(6) 0.5933(4) 0.017(2) Uani 1 1 d . . . . .
C00W C 0.4260(6) 0.5435(5) 0.5499(4) 0.019(2) Uani 1 1 d . . . . .
C00X C 0.6710(7) 0.1964(6) 0.6133(4) 0.027(3) Uani 1 1 d . . . . .
C00Y C 0.3682(6) 0.4288(6) 0.4978(4) 0.020(2) Uani 1 1 d . . . . .
C00Z C 0.4824(7) -0.0274(6) 0.6703(4) 0.033(3) Uani 1 1 d . . . . .
H00H H 0.525030 -0.037840 0.642919 0.049 Uiso 1 1 calc GR . . . .
H00M H 0.440373 -0.068008 0.670379 0.049 Uiso 1 1 calc GR . . . .
H00N H 0.513347 -0.021803 0.708682 0.049 Uiso 1 1 calc GR . . . .
C010 C 0.4325(7) 0.0439(6) 0.6530(4) 0.029(3) Uani 1 1 d . . . . .
C011 C 0.3195(6) 0.3170(6) 0.4459(4) 0.022(2) Uani 1 1 d . . . . .
H011 H 0.290990 0.292181 0.413696 0.027 Uiso 1 1 calc R . . . .
C012 C 0.2918(6) 0.0970(6) 0.6017(4) 0.025(2) Uani 1 1 d . . . . .
C013 C 0.3594(6) 0.2782(6) 0.4931(4) 0.023(2) Uani 1 1 d . . . . .
H013 H 0.357505 0.226367 0.490699 0.027 Uiso 1 1 calc R . . . .
C014 C 0.5596(8) 0.0969(7) 0.4784(4) 0.039(3) Uani 1 1 d . . . . .
H01A H 0.611402 0.065472 0.477564 0.058 Uiso 1 1 calc GR . . . .
H01B H 0.556663 0.131300 0.446259 0.058 Uiso 1 1 calc GR . . . .
H01C H 0.506352 0.066661 0.475428 0.058 Uiso 1 1 calc GR . . . .
C015 C 0.7680(7) 0.2100(7) 0.6350(5) 0.042(3) Uani 1 1 d . . . . .
H01D H 0.789793 0.252530 0.615273 0.063 Uiso 1 1 calc GR . . . .
H01E H 0.802992 0.166820 0.627389 0.063 Uiso 1 1 calc GR . . . .
H01F H 0.773007 0.219450 0.676296 0.063 Uiso 1 1 calc GR . . . .
C016 C 0.1973(6) 0.0815(6) 0.5741(4) 0.033(3) Uani 1 1 d . . . . .
H01G H 0.155638 0.112920 0.591772 0.049 Uiso 1 1 calc GR . . . .
H01H H 0.182608 0.030057 0.579942 0.049 Uiso 1 1 calc GR . . . .
H01I H 0.193856 0.091873 0.532968 0.049 Uiso 1 1 calc GR . . . .


_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
Gd01 O004 2.374(6) . ?
Gd01 O005 2.346(6) . ?
Gd01 O006 2.321(7) . ?
Gd01 O007 2.379(6) . ?
Gd01 O008 2.367(7) . ?
Gd01 N009 2.643(8) . ?
Gd01 O00A 2.354(7) . ?
Gd01 N00C 2.604(7) . ?
O004 C00F 1.270(10) . ?
O005 C00H 1.284(11) . ?
O006 C010 1.287(13) . ?
O007 C012 1.282(12) . ?
O008 C00M 1.263(11) . ?
N009 C00K 1.291(11) . ?
N009 C00V 1.358(11) . ?
O00A C00X 1.291(12) . ?
N00B C00J 1.325(12) . ?
N00B C00P 1.355(12) . ?
N00C C00O 1.369(12) . ?
N00C C013 1.323(11) . ?
N00D C00S 1.334(12) . ?
N00D C00W 1.347(12) . ?
C00E H00E 0.9300 . ?
C00E C00F 1.404(13) . ?
C00E C00H 1.366(13) . ?
C00F C00G 1.496(13) . ?
C00G H00A 0.9600 . ?
C00G H00B 0.9600 . ?
C00G H00C 0.9600 . ?
C00H C00N 1.510(12) . ?
C00I H00I 0.9300 . ?
C00I C010 1.406(14) . ?
C00I C012 1.389(14) . ?
C00J H00J 0.9300 . ?
C00J C00S 1.413(14) . ?
C00K H00K 0.9300 . ?
C00K C00T 1.405(14) . ?
C00L H00L 0.9300 . ?
C00L C00R 1.428(12) . ?
C00L C00T 1.377(13) . ?
C00M C00Q 1.380(14) . ?
C00M C014 1.517(13) . ?
C00N H00D 0.9600 . ?
C00N H00F 0.9600 . ?
C00N H00G 0.9600 . ?
C00O C00V 1.476(12) . ?
C00O C00Y 1.393(12) . ?
C00P C00W 1.404(13) . ?
C00P C00Y 1.458(13) . ?
C00Q H00Q 0.9300 . ?
C00Q C00X 1.425(14) . ?
C00R C00V 1.402(12) . ?
C00R C00W 1.465(12) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00U C00Y 1.424(13) . ?
C00U C011 1.360(13) . ?
C00X C015 1.507(14) . ?
C00Z H00H 0.9600 . ?
C00Z H00M 0.9600 . ?
C00Z H00N 0.9600 . ?
C00Z C010 1.512(14) . ?
C011 H011 0.9300 . ?
C011 C013 1.373(12) . ?
C012 C016 1.515(13) . ?
C013 H013 0.9300 . ?
C014 H01A 0.9600 . ?
C014 H01B 0.9600 . ?
C014 H01C 0.9600 . ?
C015 H01D 0.9600 . ?
C015 H01E 0.9600 . ?
C015 H01F 0.9600 . ?
C016 H01G 0.9600 . ?
C016 H01H 0.9600 . ?
C016 H01I 0.9600 . ?

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
O004 Gd01 O007 74.1(2) . . ?
O004 Gd01 N009 71.4(2) . . ?
O004 Gd01 N00C 77.9(2) . . ?
O005 Gd01 O004 73.2(2) . . ?
O005 Gd01 O007 116.7(2) . . ?
O005 Gd01 O008 144.3(2) . . ?
O005 Gd01 N009 81.9(2) . . ?
O005 Gd01 O00A 79.7(2) . . ?
O005 Gd01 N00C 139.9(2) . . ?
O006 Gd01 O004 118.7(2) . . ?
O006 Gd01 O005 76.6(2) . . ?
O006 Gd01 O007 74.1(2) . . ?
O006 Gd01 O008 78.2(2) . . ?
O006 Gd01 N009 151.5(2) . . ?
O006 Gd01 O00A 84.0(2) . . ?
O006 Gd01 N00C 143.0(2) . . ?
O007 Gd01 N009 133.2(2) . . ?
O007 Gd01 N00C 80.3(2) . . ?
O008 Gd01 O004 142.0(2) . . ?
O008 Gd01 O007 79.5(2) . . ?
O008 Gd01 N009 110.9(2) . . ?
O008 Gd01 N00C 71.1(2) . . ?
O00A Gd01 O004 138.2(2) . . ?
O00A Gd01 O007 147.7(2) . . ?
O00A Gd01 O008 72.9(2) . . ?
O00A Gd01 N009 73.8(2) . . ?
O00A Gd01 N00C 105.5(2) . . ?
N00C Gd01 N009 62.5(2) . . ?
C00F O004 Gd01 135.6(6) . . ?
C00H O005 Gd01 135.2(6) . . ?
C010 O006 Gd01 134.0(6) . . ?
C012 O007 Gd01 133.1(6) . . ?
C00M O008 Gd01 134.5(6) . . ?
C00K N009 Gd01 122.0(6) . . ?
C00K N009 C00V 117.7(9) . . ?
C00V N009 Gd01 119.2(6) . . ?
C00X O00A Gd01 136.6(6) . . ?
C00J N00B C00P 115.7(8) . . ?
C00O N00C Gd01 120.7(5) . . ?
C013 N00C Gd01 123.6(7) . . ?
C013 N00C C00O 115.5(8) . . ?
C00S N00D C00W 116.5(9) . . ?
C00F C00E H00E 116.9 . . ?
C00H C00E H00E 116.9 . . ?
C00H C00E C00F 126.2(9) . . ?
O004 C00F C00E 123.9(9) . . ?
O004 C00F C00G 116.6(9) . . ?
C00E C00F C00G 119.4(8) . . ?
C00F C00G H00A 109.5 . . ?
C00F C00G H00B 109.5 . . ?
C00F C00G H00C 109.5 . . ?
H00A C00G H00B 109.5 . . ?
H00A C00G H00C 109.5 . . ?
H00B C00G H00C 109.5 . . ?
O005 C00H C00E 125.3(8) . . ?
O005 C00H C00N 115.1(8) . . ?
C00E C00H C00N 119.6(8) . . ?
C010 C00I H00I 116.8 . . ?
C012 C00I H00I 116.8 . . ?
C012 C00I C010 126.5(10) . . ?
N00B C00J H00J 118.2 . . ?
N00B C00J C00S 123.6(9) . . ?
C00S C00J H00J 118.2 . . ?
N009 C00K H00K 118.0 . . ?
N009 C00K C00T 123.9(9) . . ?
C00T C00K H00K 118.0 . . ?
C00R C00L H00L 121.2 . . ?
C00T C00L H00L 121.2 . . ?
C00T C00L C00R 117.6(9) . . ?
O008 C00M C00Q 127.8(10) . . ?
O008 C00M C014 115.9(9) . . ?
C00Q C00M C014 116.2(10) . . ?
C00H C00N H00D 109.5 . . ?
C00H C00N H00F 109.5 . . ?
C00H C00N H00G 109.5 . . ?
H00D C00N H00F 109.5 . . ?
H00D C00N H00G 109.5 . . ?
H00F C00N H00G 109.5 . . ?
N00C C00O C00V 117.1(8) . . ?
N00C C00O C00Y 123.1(8) . . ?
C00Y C00O C00V 119.8(9) . . ?
N00B C00P C00W 121.1(10) . . ?
N00B C00P C00Y 118.2(8) . . ?
C00W C00P C00Y 120.7(8) . . ?
C00M C00Q H00Q 118.3 . . ?
C00M C00Q C00X 123.4(10) . . ?
C00X C00Q H00Q 118.3 . . ?
C00L C00R C00W 121.2(8) . . ?
C00V C00R C00L 117.2(8) . . ?
C00V C00R C00W 121.6(8) . . ?
N00D C00S C00J 120.6(10) . . ?
N00D C00S H00S 119.7 . . ?
C00J C00S H00S 119.7 . . ?
C00K C00T H00T 120.1 . . ?
C00L C00T C00K 119.8(9) . . ?
C00L C00T H00T 120.1 . . ?
C00Y C00U H00U 120.2 . . ?
C011 C00U H00U 120.2 . . ?
C011 C00U C00Y 119.5(9) . . ?
N009 C00V C00O 117.3(9) . . ?
N009 C00V C00R 123.7(8) . . ?
C00R C00V C00O 118.8(8) . . ?
N00D C00W C00P 122.4(9) . . ?
N00D C00W C00R 119.2(8) . . ?
C00P C00W C00R 118.4(9) . . ?
O00A C00X C00Q 123.9(9) . . ?
O00A C00X C015 118.1(9) . . ?
C00Q C00X C015 117.9(10) . . ?
C00O C00Y C00P 120.5(8) . . ?
C00O C00Y C00U 117.4(9) . . ?
C00U C00Y C00P 122.0(8) . . ?
H00H C00Z H00M 109.5 . . ?
H00H C00Z H00N 109.5 . . ?
H00M C00Z H00N 109.5 . . ?
C010 C00Z H00H 109.5 . . ?
C010 C00Z H00M 109.5 . . ?
C010 C00Z H00N 109.5 . . ?
O006 C010 C00I 123.3(9) . . ?
O006 C010 C00Z 118.5(9) . . ?
C00I C010 C00Z 118.2(10) . . ?
C00U C011 H011 121.2 . . ?
C00U C011 C013 117.7(9) . . ?
C013 C011 H011 121.2 . . ?
O007 C012 C00I 125.0(9) . . ?
O007 C012 C016 115.2(9) . . ?
C00I C012 C016 119.9(10) . . ?
N00C C013 C011 126.7(10) . . ?
N00C C013 H013 116.7 . . ?
C011 C013 H013 116.7 . . ?
C00M C014 H01A 109.5 . . ?
C00M C014 H01B 109.5 . . ?
C00M C014 H01C 109.5 . . ?
H01A C014 H01B 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
C00X C015 H01D 109.5 . . ?
C00X C015 H01E 109.5 . . ?
C00X C015 H01F 109.5 . . ?
H01D C015 H01E 109.5 . . ?
H01D C015 H01F 109.5 . . ?
H01E C015 H01F 109.5 . . ?
C012 C016 H01G 109.5 . . ?
C012 C016 H01H 109.5 . . ?
C012 C016 H01I 109.5 . . ?
H01G C016 H01H 109.5 . . ?
H01G C016 H01I 109.5 . . ?
H01H C016 H01I 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.191 0.081 0.231 103.9 34.4 ?
2 -0.191 0.419 0.731 103.9 34.3 ?
3 0.191 0.581 0.269 103.9 33.3 ?
4 0.191 0.919 0.769 103.9 33.2 ?
5 0.309 0.581 0.731 103.9 34.4 ?
6 0.309 0.919 0.231 103.9 34.3 ?
7 0.691 0.081 0.769 103.9 33.3 ?
8 0.691 0.419 0.269 103.9 33.2 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.587
_oxdiff_exptl_absorpt_empirical_full_min 0.398
####################################################################### 
# 
# 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_gdtmhdpq
_database_code_depnum_ccdc_archive 'CCDC 1911406'
loop_
_audit_author_name
_audit_author_address
'Yuichi Kitagawa'
;Hokkaido Universtiy
Japan
;
_audit_update_record             
;
2019-04-22 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;
_audit_creation_date             2018-02-16
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H65 Gd N4 O6'
_chemical_formula_sum            'C47 H65 Gd N4 O6'
_chemical_formula_weight         939.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C47 H65 Gd N4 O6'
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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.4029(2)
_cell_length_b                   15.2786(2)
_cell_length_c                   26.4644(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.6930(10)
_cell_angle_gamma                90
_cell_volume                     5416.95(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36735
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0920
_cell_measurement_theta_min      2.5380
_shelx_estimated_absorpt_T_max   0.795
_shelx_estimated_absorpt_T_min   0.529
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1948
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -21 5 0.2383
14 -3 -25 0.1009
3 21 -2 0.3085
-14 3 25 0.0921
3 -21 8 0.2505
-12 -4 -27 0.0764
-2 21 -6 0.3111
12 4 27 0.1070

_exptl_crystal_size_max          0.577
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.19
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.8514 -20.6620 4.7423 -0.2454 -0.0000 0.9694
14.3136 -2.5634 -24.7773 0.9960 0.0001 0.0891
3.1562 21.2244 -1.7639 0.1263 0.0000 -0.9920
-14.2438 3.0947 24.7488 -0.9935 -0.0001 -0.1139
2.8544 -20.7502 8.2173 0.0000 0.3412 0.9400
-11.9497 -4.3206 -27.1776 0.0001 -0.9615 0.2747
-1.9052 21.1457 -6.0628 -0.0000 -0.2651 -0.9642
11.9933 3.8316 27.3167 -0.0001 0.9676 -0.2524

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            78628
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.034
_diffrn_reflns_theta_min         2.037
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00   6.00   0.50    0.60    --    5.00   5.00 -22.00   50
  2  ω    -96.00  44.00   0.50    0.60    --   -7.30   5.00 -22.00  280
  3  ω     -7.00  19.00   0.50    0.60    --    5.00  60.00 -90.00   52
  4  ω     67.00  94.00   0.50    0.60    --    5.00  43.00 -30.00   54
  5  ω    -50.00 -24.00   0.50    0.60    --    5.00  43.00 -30.00   52
  6  ω     21.00  77.00   0.50    0.60    --   -7.30  57.00  30.00  112
  7  ω    -85.00 -40.00   0.50    0.60    --   -7.30  57.00  30.00   90
  8  ω    -97.00  82.00   0.50    0.60    --   -7.30  43.00 -90.00  358
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0395837000
_diffrn_orient_matrix_UB_12      -0.0013646000
_diffrn_orient_matrix_UB_13      -0.0171908000
_diffrn_orient_matrix_UB_21      0.0349690000
_diffrn_orient_matrix_UB_22      -0.0034910000
_diffrn_orient_matrix_UB_23      0.0205595000
_diffrn_orient_matrix_UB_31      -0.0038766000
_diffrn_orient_matrix_UB_32      -0.0462490000
_diffrn_orient_matrix_UB_33      -0.0010490000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9624
_reflns_number_total             12885
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.746
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.215
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         12885
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0649P)²+7.3717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1236
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1AA(H1AA), C4AA(H4AA), C8AA(H8AA), C0BA(H0BA), C1BA(H1BA), C2BA(H2BA),
 C9BA(H9BA), C5CA(H5CA), C6CA(H6CA), C9CA(H9CA), C3DA(H3DA)
2.b Idealised Me refined as rotating group:
 C1CA(H1CA,H1CB,H1CC), C4CA(H4CA,H4CB,H4CC), C8CA(H8CA,H8CB,H8CC), C0DA(H0DA,
 H0DB,H0DC), C2DA(H2DA,H2DB,H2DC), C4DA(H4DA,H4DB,H4DC), C5DA(H5DA,H5DB,H5DC),
 C6DA(H6DA,H6DB,H6DC), C7DA(H7DA,H7DB,H7DC), C8DA(H8DA,H8DB,H8DC), C(HA,HB,HC),
 C0EA(H0EA,H0EB,H0EC), C1EA(H1EA,H1EB,H1EC), C2EA(H2EA,H2EB,H2EC), C3EA(H3EA,
 H3EB,H3EC), C5EA(H5EA,H5EB,H5EC), C6EA(H6EA,H6EB,H6EC), C7EA(H7EA,H7EB,H7EC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Gd0A Gd 0.26471(2) 0.74965(2) 0.39149(2) 0.01447(6) Uani 1 1 d . . . . .
O4AA O 0.16688(17) 0.76434(14) 0.46363(9) 0.0199(5) Uani 1 1 d . . . . .
O5AA O 0.42546(16) 0.70472(15) 0.36688(8) 0.0213(5) Uani 1 1 d . . . . .
O6AA O 0.28282(16) 0.60835(14) 0.42467(8) 0.0204(5) Uani 1 1 d . . . . .
O7AA O 0.15593(17) 0.86714(15) 0.37788(8) 0.0205(5) Uani 1 1 d . . . . .
O8AA O 0.27442(17) 0.76670(16) 0.30444(9) 0.0224(5) Uani 1 1 d . . . . .
O O 0.12991(16) 0.66707(14) 0.36289(9) 0.0219(5) Uani 1 1 d . . . . .
N0AA N 0.3812(2) 0.77407(18) 0.46967(10) 0.0184(5) Uani 1 1 d . . . . .
N1AA N 0.3837(2) 0.88644(17) 0.39065(10) 0.0200(6) Uani 1 1 d . . . . .
N2AA N 0.6789(2) 1.0271(2) 0.46168(13) 0.0323(7) Uani 1 1 d . . . . .
N N 0.6734(2) 0.9112(2) 0.54511(12) 0.0301(7) Uani 1 1 d . . . . .
C0AA C 0.5332(2) 0.9572(2) 0.42375(13) 0.0226(7) Uani 1 1 d . . . . .
C1AA C 0.3777(3) 0.7203(2) 0.50919(12) 0.0218(7) Uani 1 1 d . . . . .
H1AA H 0.326099 0.679644 0.509950 0.026 Uiso 1 1 calc R . . . .
C2AA C 0.6088(2) 0.9635(2) 0.46460(14) 0.0247(7) Uani 1 1 d . . . . .
C3AA C 0.4579(2) 0.8939(2) 0.42650(12) 0.0190(6) Uani 1 1 d . . . . .
C4AA C 0.0293(2) 0.8508(2) 0.43730(12) 0.0210(7) Uani 1 1 d . . . . .
H4AA H -0.034592 0.868447 0.445640 0.025 Uiso 1 1 calc R . . . .
C5AA C 0.4562(2) 0.8337(2) 0.46932(12) 0.0173(6) Uani 1 1 d . . . . .
C6AA C 0.0673(2) 0.8818(2) 0.39187(12) 0.0200(7) Uani 1 1 d . . . . .
C7AA C 0.3382(3) 0.7580(2) 0.27029(13) 0.0229(7) Uani 1 1 d . . . . .
C8AA C 0.5321(3) 1.0132(2) 0.38234(14) 0.0299(8) Uani 1 1 d . . . . .
H8AA H 0.581266 1.055703 0.379305 0.036 Uiso 1 1 calc R . . . .
C9AA C 0.0354(3) 0.7680(2) 0.52114(13) 0.0231(7) Uani 1 1 d . . . . .
C0BA C 0.4467(3) 0.7216(3) 0.54929(13) 0.0263(7) Uani 1 1 d . . . . .
H0BA H 0.441221 0.682540 0.576019 0.032 Uiso 1 1 calc R . . . .
C1BA C 0.5235(3) 0.7815(2) 0.54900(13) 0.0259(7) Uani 1 1 d . . . . .
H1BA H 0.571011 0.783251 0.575303 0.031 Uiso 1 1 calc R . . . .
C2BA C 0.1371(2) 0.5298(2) 0.40280(14) 0.0255(7) Uani 1 1 d . . . . .
H2BA H 0.103731 0.476986 0.406890 0.031 Uiso 1 1 calc R . . . .
C3BA C 0.0810(2) 0.7952(2) 0.47097(11) 0.0175(6) Uani 1 1 d . . . . .
C4BA C 0.4771(2) 0.7120(2) 0.32801(13) 0.0232(7) Uani 1 1 d . . . . .
C5BA C 0.5285(2) 0.8396(2) 0.50843(12) 0.0201(6) Uani 1 1 d . . . . .
C6BA C 0.3005(3) 0.7791(3) 0.21614(14) 0.0324(8) Uani 1 1 d . . . . .
C7BA C 0.2304(2) 0.5400(2) 0.42735(12) 0.0198(6) Uani 1 1 d . . . . .
C8BA C 0.6063(2) 0.9061(2) 0.50580(13) 0.0239(7) Uani 1 1 d . . . . .
C9BA C 0.4376(3) 0.7351(3) 0.27992(14) 0.0305(8) Uani 1 1 d . . . . .
H9BA H 0.480525 0.734978 0.252932 0.037 Uiso 1 1 calc R . . . .
C0CA C 0.0909(2) 0.5940(2) 0.37245(13) 0.0209(7) Uani 1 1 d . . . . .
C1CA C 0.0552(3) 1.0252(2) 0.34741(15) 0.0344(9) Uani 1 1 d . . . . .
H1CA H 0.061078 1.055792 0.379042 0.052 Uiso 1 1 calc GR . . . .
H1CB H 0.016890 1.059814 0.323579 0.052 Uiso 1 1 calc GR . . . .
H1CC H 0.120484 1.015035 0.334643 0.052 Uiso 1 1 calc GR . . . .
C2CA C 0.0029(3) 0.9377(2) 0.35529(13) 0.0251(7) Uani 1 1 d . . . . .
C3CA C -0.0137(2) 0.5807(2) 0.34802(14) 0.0248(7) Uani 1 1 d . . . . .
C4CA C 0.1064(3) 0.7955(4) 0.56455(15) 0.0510(12) Uani 1 1 d . . . . .
H4CA H 0.172159 0.773767 0.558449 0.077 Uiso 1 1 calc GR . . . .
H4CB H 0.083407 0.771682 0.595708 0.077 Uiso 1 1 calc GR . . . .
H4CC H 0.108156 0.858153 0.566755 0.077 Uiso 1 1 calc GR . . . .
C5CA C 0.7434(3) 1.0310(3) 0.50085(17) 0.0365(9) Uani 1 1 d . . . . .
H5CA H 0.792458 1.074015 0.500973 0.044 Uiso 1 1 calc R . . . .
C6CA C 0.3843(3) 0.9413(2) 0.35186(13) 0.0267(7) Uani 1 1 d . . . . .
H6CA H 0.333413 0.937054 0.327341 0.032 Uiso 1 1 calc R . . . .
C7CA C 0.2724(3) 0.4660(2) 0.46127(14) 0.0259(7) Uani 1 1 d . . . . .
C8CA C 0.3848(3) 0.4779(2) 0.47109(16) 0.0339(9) Uani 1 1 d . . . . .
H8CA H 0.418273 0.476953 0.439524 0.051 Uiso 1 1 calc GR . . . .
H8CB H 0.409629 0.431178 0.492229 0.051 Uiso 1 1 calc GR . . . .
H8CC H 0.396908 0.532895 0.487670 0.051 Uiso 1 1 calc GR . . . .
C9CA C 0.4575(3) 1.0050(2) 0.34598(14) 0.0320(8) Uani 1 1 d . . . . .
H9CA H 0.455747 1.041517 0.317835 0.038 Uiso 1 1 calc R . . . .
C0DA C -0.0673(3) 0.8075(3) 0.52988(15) 0.0362(9) Uani 1 1 d . . . . .
H0DA H -0.063683 0.870051 0.527050 0.054 Uiso 1 1 calc GR . . . .
H0DB H -0.088511 0.792042 0.563048 0.054 Uiso 1 1 calc GR . . . .
H0DC H -0.114415 0.785243 0.505027 0.054 Uiso 1 1 calc GR . . . .
C1DA C 0.5896(3) 0.6940(3) 0.33499(14) 0.0302(8) Uani 1 1 d . . . . .
C2DA C 0.1913(4) 0.7488(4) 0.20990(17) 0.0563(16) Uani 1 1 d . . . . .
H2DA H 0.187938 0.686471 0.213933 0.084 Uiso 1 1 calc GR . . . .
H2DB H 0.165879 0.764567 0.176841 0.084 Uiso 1 1 calc GR . . . .
H2DC H 0.151927 0.776615 0.235034 0.084 Uiso 1 1 calc GR . . . .
C3DA C 0.7408(3) 0.9740(3) 0.54131(16) 0.0354(9) Uani 1 1 d . . . . .
H3DA H 0.788728 0.980111 0.567186 0.043 Uiso 1 1 calc R . . . .
C4DA C 0.2546(3) 0.3753(2) 0.43812(17) 0.0378(9) Uani 1 1 d . . . . .
H4DA H 0.184188 0.365358 0.433606 0.057 Uiso 1 1 calc GR . . . .
H4DB H 0.282775 0.331430 0.460272 0.057 Uiso 1 1 calc GR . . . .
H4DC H 0.285744 0.372121 0.405958 0.057 Uiso 1 1 calc GR . . . .
C5DA C -0.1023(3) 0.9550(3) 0.37384(17) 0.0463(11) Uani 1 1 d . . . . .
H5DA H -0.137291 0.900555 0.376826 0.069 Uiso 1 1 calc GR . . . .
H5DB H -0.137565 0.992140 0.350115 0.069 Uiso 1 1 calc GR . . . .
H5DC H -0.098006 0.983327 0.406223 0.069 Uiso 1 1 calc GR . . . .
C6DA C 0.0270(4) 0.6688(3) 0.52053(18) 0.0457(11) Uani 1 1 d . . . . .
H6DA H -0.017392 0.651060 0.493289 0.068 Uiso 1 1 calc GR . . . .
H6DB H 0.001362 0.648986 0.552029 0.068 Uiso 1 1 calc GR . . . .
H6DC H 0.091735 0.643675 0.515876 0.068 Uiso 1 1 calc GR . . . .
C7DA C -0.0820(3) 0.6493(3) 0.37017(18) 0.0437(10) Uani 1 1 d . . . . .
H7DA H -0.091099 0.637004 0.405315 0.066 Uiso 1 1 calc GR . . . .
H7DB H -0.145577 0.647998 0.352460 0.066 Uiso 1 1 calc GR . . . .
H7DC H -0.052619 0.706195 0.366725 0.066 Uiso 1 1 calc GR . . . .
C8DA C 0.3074(4) 0.8776(3) 0.2090(2) 0.0634(15) Uani 1 1 d . . . . .
H8DA H 0.261519 0.906090 0.230843 0.095 Uiso 1 1 calc GR . . . .
H8DB H 0.290815 0.892059 0.174506 0.095 Uiso 1 1 calc GR . . . .
H8DC H 0.374088 0.896729 0.217281 0.095 Uiso 1 1 calc GR . . . .
C C 0.3620(4) 0.7324(4) 0.17637(17) 0.0659(17) Uani 1 1 d . . . . .
HA H 0.426962 0.758713 0.175259 0.099 Uiso 1 1 calc GR . . . .
HB H 0.328881 0.737703 0.143847 0.099 Uiso 1 1 calc GR . . . .
HC H 0.368685 0.671679 0.185063 0.099 Uiso 1 1 calc GR . . . .
C0EA C -0.0035(4) 0.8877(3) 0.30487(15) 0.0420(11) Uani 1 1 d . . . . .
H0EA H 0.062553 0.878786 0.292713 0.063 Uiso 1 1 calc GR . . . .
H0EB H -0.042013 0.921015 0.280536 0.063 Uiso 1 1 calc GR . . . .
H0EC H -0.034873 0.832007 0.309889 0.063 Uiso 1 1 calc GR . . . .
C1EA C 0.2203(3) 0.4724(3) 0.51191(15) 0.0393(10) Uani 1 1 d . . . . .
H1EA H 0.233796 0.528608 0.526883 0.059 Uiso 1 1 calc GR . . . .
H1EB H 0.244919 0.427213 0.534166 0.059 Uiso 1 1 calc GR . . . .
H1EC H 0.149649 0.465549 0.506412 0.059 Uiso 1 1 calc GR . . . .
C2EA C 0.6237(3) 0.6281(3) 0.2961(2) 0.0516(12) Uani 1 1 d . . . . .
H2EA H 0.585676 0.575220 0.298871 0.077 Uiso 1 1 calc GR . . . .
H2EB H 0.693272 0.615473 0.301960 0.077 Uiso 1 1 calc GR . . . .
H2EC H 0.613858 0.652101 0.262749 0.077 Uiso 1 1 calc GR . . . .
C3EA C -0.0070(3) 0.5974(4) 0.29208(16) 0.0508(12) Uani 1 1 d . . . . .
H3EA H 0.021245 0.654240 0.286709 0.076 Uiso 1 1 calc GR . . . .
H3EB H -0.072530 0.594774 0.276541 0.076 Uiso 1 1 calc GR . . . .
H3EC H 0.034671 0.553663 0.277362 0.076 Uiso 1 1 calc GR . . . .
C5EA C -0.0587(4) 0.4914(3) 0.3577(3) 0.0687(18) Uani 1 1 d . . . . .
H5EA H -0.023940 0.447917 0.338805 0.103 Uiso 1 1 calc GR . . . .
H5EB H -0.127901 0.491685 0.347288 0.103 Uiso 1 1 calc GR . . . .
H5EC H -0.052669 0.478060 0.393098 0.103 Uiso 1 1 calc GR . . . .
C6EA C 0.6453(3) 0.7797(4) 0.3274(2) 0.0585(14) Uani 1 1 d . . . . .
H6EA H 0.630293 0.801803 0.294054 0.088 Uiso 1 1 calc GR . . . .
H6EB H 0.715822 0.769650 0.331248 0.088 Uiso 1 1 calc GR . . . .
H6EC H 0.624929 0.821665 0.352027 0.088 Uiso 1 1 calc GR . . . .
C7EA C 0.6119(4) 0.6584(6) 0.3873(2) 0.101(3) Uani 1 1 d . . . . .
H7EA H 0.588714 0.699021 0.412036 0.152 Uiso 1 1 calc GR . . . .
H7EB H 0.682606 0.650347 0.391990 0.152 Uiso 1 1 calc GR . . . .
H7EC H 0.578618 0.603311 0.391156 0.152 Uiso 1 1 calc GR . . . .


_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
Gd0A O4AA 2.358(2) . ?
Gd0A O5AA 2.371(2) . ?
Gd0A O6AA 2.341(2) . ?
Gd0A O7AA 2.334(2) . ?
Gd0A O8AA 2.326(2) . ?
Gd0A O 2.313(2) . ?
Gd0A N0AA 2.582(3) . ?
Gd0A N1AA 2.629(3) . ?
O4AA C3BA 1.264(4) . ?
O5AA C4BA 1.262(4) . ?
O6AA C7BA 1.262(4) . ?
O7AA C6AA 1.275(4) . ?
O8AA C7AA 1.269(4) . ?
O C0CA 1.261(4) . ?
N0AA C1AA 1.332(5) . ?
N0AA C5AA 1.357(4) . ?
N1AA C3AA 1.359(4) . ?
N1AA C6CA 1.326(4) . ?
N2AA C2AA 1.355(4) . ?
N2AA C5CA 1.332(5) . ?
N C8BA 1.357(4) . ?
N C3DA 1.323(5) . ?
C0AA C2AA 1.463(5) . ?
C0AA C3AA 1.401(4) . ?
C0AA C8AA 1.390(5) . ?
C1AA H1AA 0.9300 . ?
C1AA C0BA 1.387(5) . ?
C2AA C8BA 1.400(5) . ?
C3AA C5AA 1.460(4) . ?
C4AA H4AA 0.9300 . ?
C4AA C6AA 1.402(5) . ?
C4AA C3BA 1.400(5) . ?
C5AA C5BA 1.400(4) . ?
C6AA C2CA 1.537(4) . ?
C7AA C6BA 1.539(5) . ?
C7AA C9BA 1.394(5) . ?
C8AA H8AA 0.9300 . ?
C8AA C9CA 1.373(5) . ?
C9AA C3BA 1.535(5) . ?
C9AA C4CA 1.529(6) . ?
C9AA C0DA 1.527(5) . ?
C9AA C6DA 1.520(5) . ?
C0BA H0BA 0.9300 . ?
C0BA C1BA 1.377(6) . ?
C1BA H1BA 0.9300 . ?
C1BA C5BA 1.396(5) . ?
C2BA H2BA 0.9300 . ?
C2BA C7BA 1.400(5) . ?
C2BA C0CA 1.401(5) . ?
C4BA C9BA 1.408(5) . ?
C4BA C1DA 1.538(5) . ?
C5BA C8BA 1.459(5) . ?
C6BA C2DA 1.539(6) . ?
C6BA C8DA 1.520(7) . ?
C6BA C 1.532(6) . ?
C7BA C7CA 1.540(5) . ?
C9BA H9BA 0.9300 . ?
C0CA C3CA 1.540(4) . ?
C1CA H1CA 0.9600 . ?
C1CA H1CB 0.9600 . ?
C1CA H1CC 0.9600 . ?
C1CA C2CA 1.527(5) . ?
C2CA C5DA 1.529(5) . ?
C2CA C0EA 1.538(5) . ?
C3CA C7DA 1.521(5) . ?
C3CA C3EA 1.508(6) . ?
C3CA C5EA 1.517(5) . ?
C4CA H4CA 0.9600 . ?
C4CA H4CB 0.9600 . ?
C4CA H4CC 0.9600 . ?
C5CA H5CA 0.9300 . ?
C5CA C3DA 1.381(6) . ?
C6CA H6CA 0.9300 . ?
C6CA C9CA 1.394(5) . ?
C7CA C8CA 1.532(5) . ?
C7CA C4DA 1.532(5) . ?
C7CA C1EA 1.532(6) . ?
C8CA H8CA 0.9600 . ?
C8CA H8CB 0.9600 . ?
C8CA H8CC 0.9600 . ?
C9CA H9CA 0.9300 . ?
C0DA H0DA 0.9600 . ?
C0DA H0DB 0.9600 . ?
C0DA H0DC 0.9600 . ?
C1DA C2EA 1.521(6) . ?
C1DA C6EA 1.524(7) . ?
C1DA C7EA 1.509(6) . ?
C2DA H2DA 0.9600 . ?
C2DA H2DB 0.9600 . ?
C2DA H2DC 0.9600 . ?
C3DA H3DA 0.9300 . ?
C4DA H4DA 0.9600 . ?
C4DA H4DB 0.9600 . ?
C4DA H4DC 0.9600 . ?
C5DA H5DA 0.9600 . ?
C5DA H5DB 0.9600 . ?
C5DA H5DC 0.9600 . ?
C6DA H6DA 0.9600 . ?
C6DA H6DB 0.9600 . ?
C6DA H6DC 0.9600 . ?
C7DA H7DA 0.9600 . ?
C7DA H7DB 0.9600 . ?
C7DA H7DC 0.9600 . ?
C8DA H8DA 0.9600 . ?
C8DA H8DB 0.9600 . ?
C8DA H8DC 0.9600 . ?
C HA 0.9600 . ?
C HB 0.9600 . ?
C HC 0.9600 . ?
C0EA H0EA 0.9600 . ?
C0EA H0EB 0.9600 . ?
C0EA H0EC 0.9600 . ?
C1EA H1EA 0.9600 . ?
C1EA H1EB 0.9600 . ?
C1EA H1EC 0.9600 . ?
C2EA H2EA 0.9600 . ?
C2EA H2EB 0.9600 . ?
C2EA H2EC 0.9600 . ?
C3EA H3EA 0.9600 . ?
C3EA H3EB 0.9600 . ?
C3EA H3EC 0.9600 . ?
C5EA H5EA 0.9600 . ?
C5EA H5EB 0.9600 . ?
C5EA H5EC 0.9600 . ?
C6EA H6EA 0.9600 . ?
C6EA H6EB 0.9600 . ?
C6EA H6EC 0.9600 . ?
C7EA H7EA 0.9600 . ?
C7EA H7EB 0.9600 . ?
C7EA H7EC 0.9600 . ?

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
O4AA Gd0A O5AA 141.39(8) . . ?
O4AA Gd0A N0AA 71.04(8) . . ?
O4AA Gd0A N1AA 106.44(8) . . ?
O5AA Gd0A N0AA 74.28(8) . . ?
O5AA Gd0A N1AA 70.82(8) . . ?
O6AA Gd0A O4AA 80.68(8) . . ?
O6AA Gd0A O5AA 75.58(8) . . ?
O6AA Gd0A N0AA 77.24(8) . . ?
O6AA Gd0A N1AA 132.85(8) . . ?
O7AA Gd0A O4AA 72.06(8) . . ?
O7AA Gd0A O5AA 138.50(8) . . ?
O7AA Gd0A O6AA 145.56(8) . . ?
O7AA Gd0A N0AA 111.89(8) . . ?
O7AA Gd0A N1AA 76.33(8) . . ?
O8AA Gd0A O4AA 147.12(8) . . ?
O8AA Gd0A O5AA 71.48(8) . . ?
O8AA Gd0A O6AA 117.82(8) . . ?
O8AA Gd0A O7AA 79.28(8) . . ?
O8AA Gd0A N0AA 136.66(8) . . ?
O8AA Gd0A N1AA 81.43(8) . . ?
O Gd0A O4AA 82.48(8) . . ?
O Gd0A O5AA 117.37(8) . . ?
O Gd0A O6AA 72.00(8) . . ?
O Gd0A O7AA 83.72(8) . . ?
O Gd0A O8AA 78.64(8) . . ?
O Gd0A N0AA 142.11(8) . . ?
O Gd0A N1AA 154.04(8) . . ?
N0AA Gd0A N1AA 62.57(8) . . ?
C3BA O4AA Gd0A 133.7(2) . . ?
C4BA O5AA Gd0A 136.3(2) . . ?
C7BA O6AA Gd0A 137.1(2) . . ?
C6AA O7AA Gd0A 132.3(2) . . ?
C7AA O8AA Gd0A 138.8(2) . . ?
C0CA O Gd0A 137.9(2) . . ?
C1AA N0AA Gd0A 120.4(2) . . ?
C1AA N0AA C5AA 117.6(3) . . ?
C5AA N0AA Gd0A 121.5(2) . . ?
C3AA N1AA Gd0A 119.5(2) . . ?
C6CA N1AA Gd0A 121.8(2) . . ?
C6CA N1AA C3AA 117.8(3) . . ?
C5CA N2AA C2AA 115.0(3) . . ?
C3DA N C8BA 114.9(3) . . ?
C3AA C0AA C2AA 119.4(3) . . ?
C8AA C0AA C2AA 122.2(3) . . ?
C8AA C0AA C3AA 118.4(3) . . ?
N0AA C1AA H1AA 118.2 . . ?
N0AA C1AA C0BA 123.6(3) . . ?
C0BA C1AA H1AA 118.2 . . ?
N2AA C2AA C0AA 118.1(3) . . ?
N2AA C2AA C8BA 121.8(3) . . ?
C8BA C2AA C0AA 120.1(3) . . ?
N1AA C3AA C0AA 122.4(3) . . ?
N1AA C3AA C5AA 117.4(3) . . ?
C0AA C3AA C5AA 120.2(3) . . ?
C6AA C4AA H4AA 117.8 . . ?
C3BA C4AA H4AA 117.8 . . ?
C3BA C4AA C6AA 124.4(3) . . ?
N0AA C5AA C3AA 117.2(3) . . ?
N0AA C5AA C5BA 122.3(3) . . ?
C5BA C5AA C3AA 120.5(3) . . ?
O7AA C6AA C4AA 123.8(3) . . ?
O7AA C6AA C2CA 115.2(3) . . ?
C4AA C6AA C2CA 121.1(3) . . ?
O8AA C7AA C6BA 115.6(3) . . ?
O8AA C7AA C9BA 123.8(3) . . ?
C9BA C7AA C6BA 120.5(3) . . ?
C0AA C8AA H8AA 120.4 . . ?
C9CA C8AA C0AA 119.1(3) . . ?
C9CA C8AA H8AA 120.4 . . ?
C4CA C9AA C3BA 108.7(3) . . ?
C0DA C9AA C3BA 114.1(3) . . ?
C0DA C9AA C4CA 108.8(3) . . ?
C6DA C9AA C3BA 107.0(3) . . ?
C6DA C9AA C4CA 109.0(4) . . ?
C6DA C9AA C0DA 109.2(3) . . ?
C1AA C0BA H0BA 120.4 . . ?
C1BA C0BA C1AA 119.1(3) . . ?
C1BA C0BA H0BA 120.4 . . ?
C0BA C1BA H1BA 120.7 . . ?
C0BA C1BA C5BA 118.7(3) . . ?
C5BA C1BA H1BA 120.7 . . ?
C7BA C2BA H2BA 117.9 . . ?
C0CA C2BA H2BA 117.9 . . ?
C0CA C2BA C7BA 124.1(3) . . ?
O4AA C3BA C4AA 124.4(3) . . ?
O4AA C3BA C9AA 114.8(3) . . ?
C4AA C3BA C9AA 120.8(3) . . ?
O5AA C4BA C9BA 124.0(3) . . ?
O5AA C4BA C1DA 116.4(3) . . ?
C9BA C4BA C1DA 119.6(3) . . ?
C5AA C5BA C8BA 119.3(3) . . ?
C1BA C5BA C5AA 118.7(3) . . ?
C1BA C5BA C8BA 122.0(3) . . ?
C7AA C6BA C2DA 108.8(3) . . ?
C8DA C6BA C7AA 107.6(3) . . ?
C8DA C6BA C2DA 110.2(4) . . ?
C8DA C6BA C 109.9(4) . . ?
C C6BA C7AA 112.0(3) . . ?
C C6BA C2DA 108.4(4) . . ?
O6AA C7BA C2BA 123.9(3) . . ?
O6AA C7BA C7CA 116.4(3) . . ?
C2BA C7BA C7CA 119.7(3) . . ?
N C8BA C2AA 122.0(3) . . ?
N C8BA C5BA 117.5(3) . . ?
C2AA C8BA C5BA 120.5(3) . . ?
C7AA C9BA C4BA 124.0(3) . . ?
C7AA C9BA H9BA 118.0 . . ?
C4BA C9BA H9BA 118.0 . . ?
O C0CA C2BA 123.8(3) . . ?
O C0CA C3CA 114.2(3) . . ?
C2BA C0CA C3CA 122.0(3) . . ?
H1CA C1CA H1CB 109.5 . . ?
H1CA C1CA H1CC 109.5 . . ?
H1CB C1CA H1CC 109.5 . . ?
C2CA C1CA H1CA 109.5 . . ?
C2CA C1CA H1CB 109.5 . . ?
C2CA C1CA H1CC 109.5 . . ?
C6AA C2CA C0EA 106.6(3) . . ?
C1CA C2CA C6AA 108.7(3) . . ?
C1CA C2CA C5DA 108.9(3) . . ?
C1CA C2CA C0EA 109.3(3) . . ?
C5DA C2CA C6AA 113.6(3) . . ?
C5DA C2CA C0EA 109.7(3) . . ?
C7DA C3CA C0CA 107.4(3) . . ?
C3EA C3CA C0CA 108.1(3) . . ?
C3EA C3CA C7DA 108.4(3) . . ?
C3EA C3CA C5EA 110.7(4) . . ?
C5EA C3CA C0CA 114.2(3) . . ?
C5EA C3CA C7DA 107.9(4) . . ?
C9AA C4CA H4CA 109.5 . . ?
C9AA C4CA H4CB 109.5 . . ?
C9AA C4CA H4CC 109.5 . . ?
H4CA C4CA H4CB 109.5 . . ?
H4CA C4CA H4CC 109.5 . . ?
H4CB C4CA H4CC 109.5 . . ?
N2AA C5CA H5CA 118.5 . . ?
N2AA C5CA C3DA 123.0(3) . . ?
C3DA C5CA H5CA 118.5 . . ?
N1AA C6CA H6CA 118.4 . . ?
N1AA C6CA C9CA 123.3(3) . . ?
C9CA C6CA H6CA 118.4 . . ?
C8CA C7CA C7BA 110.7(3) . . ?
C8CA C7CA C4DA 108.4(3) . . ?
C8CA C7CA C1EA 108.4(3) . . ?
C4DA C7CA C7BA 112.4(3) . . ?
C1EA C7CA C7BA 107.1(3) . . ?
C1EA C7CA C4DA 109.8(3) . . ?
C7CA C8CA H8CA 109.5 . . ?
C7CA C8CA H8CB 109.5 . . ?
C7CA C8CA H8CC 109.5 . . ?
H8CA C8CA H8CB 109.5 . . ?
H8CA C8CA H8CC 109.5 . . ?
H8CB C8CA H8CC 109.5 . . ?
C8AA C9CA C6CA 119.1(3) . . ?
C8AA C9CA H9CA 120.5 . . ?
C6CA C9CA H9CA 120.5 . . ?
C9AA C0DA H0DA 109.5 . . ?
C9AA C0DA H0DB 109.5 . . ?
C9AA C0DA H0DC 109.5 . . ?
H0DA C0DA H0DB 109.5 . . ?
H0DA C0DA H0DC 109.5 . . ?
H0DB C0DA H0DC 109.5 . . ?
C2EA C1DA C4BA 110.5(3) . . ?
C2EA C1DA C6EA 108.7(4) . . ?
C6EA C1DA C4BA 108.3(3) . . ?
C7EA C1DA C4BA 110.0(3) . . ?
C7EA C1DA C2EA 109.1(4) . . ?
C7EA C1DA C6EA 110.3(5) . . ?
C6BA C2DA H2DA 109.5 . . ?
C6BA C2DA H2DB 109.5 . . ?
C6BA C2DA H2DC 109.5 . . ?
H2DA C2DA H2DB 109.5 . . ?
H2DA C2DA H2DC 109.5 . . ?
H2DB C2DA H2DC 109.5 . . ?
N C3DA C5CA 123.3(4) . . ?
N C3DA H3DA 118.4 . . ?
C5CA C3DA H3DA 118.4 . . ?
C7CA C4DA H4DA 109.5 . . ?
C7CA C4DA H4DB 109.5 . . ?
C7CA C4DA H4DC 109.5 . . ?
H4DA C4DA H4DB 109.5 . . ?
H4DA C4DA H4DC 109.5 . . ?
H4DB C4DA H4DC 109.5 . . ?
C2CA C5DA H5DA 109.5 . . ?
C2CA C5DA H5DB 109.5 . . ?
C2CA C5DA H5DC 109.5 . . ?
H5DA C5DA H5DB 109.5 . . ?
H5DA C5DA H5DC 109.5 . . ?
H5DB C5DA H5DC 109.5 . . ?
C9AA C6DA H6DA 109.5 . . ?
C9AA C6DA H6DB 109.5 . . ?
C9AA C6DA H6DC 109.5 . . ?
H6DA C6DA H6DB 109.5 . . ?
H6DA C6DA H6DC 109.5 . . ?
H6DB C6DA H6DC 109.5 . . ?
C3CA C7DA H7DA 109.5 . . ?
C3CA C7DA H7DB 109.5 . . ?
C3CA C7DA H7DC 109.5 . . ?
H7DA C7DA H7DB 109.5 . . ?
H7DA C7DA H7DC 109.5 . . ?
H7DB C7DA H7DC 109.5 . . ?
C6BA C8DA H8DA 109.5 . . ?
C6BA C8DA H8DB 109.5 . . ?
C6BA C8DA H8DC 109.5 . . ?
H8DA C8DA H8DB 109.5 . . ?
H8DA C8DA H8DC 109.5 . . ?
H8DB C8DA H8DC 109.5 . . ?
C6BA C HA 109.5 . . ?
C6BA C HB 109.5 . . ?
C6BA C HC 109.5 . . ?
HA C HB 109.5 . . ?
HA C HC 109.5 . . ?
HB C HC 109.5 . . ?
C2CA C0EA H0EA 109.5 . . ?
C2CA C0EA H0EB 109.5 . . ?
C2CA C0EA H0EC 109.5 . . ?
H0EA C0EA H0EB 109.5 . . ?
H0EA C0EA H0EC 109.5 . . ?
H0EB C0EA H0EC 109.5 . . ?
C7CA C1EA H1EA 109.5 . . ?
C7CA C1EA H1EB 109.5 . . ?
C7CA C1EA H1EC 109.5 . . ?
H1EA C1EA H1EB 109.5 . . ?
H1EA C1EA H1EC 109.5 . . ?
H1EB C1EA H1EC 109.5 . . ?
C1DA C2EA H2EA 109.5 . . ?
C1DA C2EA H2EB 109.5 . . ?
C1DA C2EA H2EC 109.5 . . ?
H2EA C2EA H2EB 109.5 . . ?
H2EA C2EA H2EC 109.5 . . ?
H2EB C2EA H2EC 109.5 . . ?
C3CA C3EA H3EA 109.5 . . ?
C3CA C3EA H3EB 109.5 . . ?
C3CA C3EA H3EC 109.5 . . ?
H3EA C3EA H3EB 109.5 . . ?
H3EA C3EA H3EC 109.5 . . ?
H3EB C3EA H3EC 109.5 . . ?
C3CA C5EA H5EA 109.5 . . ?
C3CA C5EA H5EB 109.5 . . ?
C3CA C5EA H5EC 109.5 . . ?
H5EA C5EA H5EB 109.5 . . ?
H5EA C5EA H5EC 109.5 . . ?
H5EB C5EA H5EC 109.5 . . ?
C1DA C6EA H6EA 109.5 . . ?
C1DA C6EA H6EB 109.5 . . ?
C1DA C6EA H6EC 109.5 . . ?
H6EA C6EA H6EB 109.5 . . ?
H6EA C6EA H6EC 109.5 . . ?
H6EB C6EA H6EC 109.5 . . ?
C1DA C7EA H7EA 109.5 . . ?
C1DA C7EA H7EB 109.5 . . ?
C1DA C7EA H7EC 109.5 . . ?
H7EA C7EA H7EB 109.5 . . ?
H7EA C7EA H7EC 109.5 . . ?
H7EB C7EA H7EC 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.307 0.144 0.807 287.2 87.4 ?
2 0.307 0.356 0.307 287.2 86.9 ?
3 -0.307 0.644 0.693 287.2 82.3 ?
4 -0.307 0.856 0.193 287.2 81.8 ?
5 0.242 0.209 0.559 22.7 0.0 ?
6 0.242 0.291 0.059 22.7 0.0 ?
7 0.758 0.709 0.941 22.7 0.0 ?
8 0.758 0.791 0.441 22.7 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.474
_oxdiff_exptl_absorpt_empirical_full_min 0.771
