# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_crepw010_auto
_database_code_depnum_ccdc_archive 'CCDC 2370378'
loop_
_audit_author_name
_audit_author_address
'Peng-Bo JIn'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2024-11-13 deposited with the CCDC.	2024-12-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H92 N4 Tb2'
_chemical_formula_weight         1235.25

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   30.89030(15)
_cell_length_b                   10.27991(6)
_cell_length_c                   18.11204(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5751.47(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    62437
_cell_measurement_theta_min      2.8390
_cell_measurement_theta_max      77.3910

_exptl_crystal_description       octahedron
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_F_000             2536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    12.234
_shelx_estimated_absorpt_T_min   0.122
_shelx_estimated_absorpt_T_max   0.187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.087
_exptl_absorpt_correction_T_max  0.101
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            97025
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.861
_diffrn_reflns_theta_max         77.607
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             11868
_reflns_number_gt                11332
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.884
_reflns_Friedel_fraction_max     0.940
_reflns_Friedel_fraction_full    0.961

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0476P)²+13.0958P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.425(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11868
_refine_ls_number_parameters     678
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0901
_refine_ls_wR_factor_gt          0.0893
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb01 Tb 0.31373(2) 0.55069(3) 0.53630(2) 0.01361(9) Uani 1 1 d . . . . .
Tb02 Tb 0.43735(2) 0.55034(3) 0.44897(2) 0.01441(9) Uani 1 1 d . . . . .
N003 N 0.53846(17) 0.5651(5) 0.3442(3) 0.0143(10) Uani 1 1 d . . . . .
C004 C 0.45302(18) 0.8100(6) 0.3634(3) 0.0128(11) Uani 1 1 d . . . . .
N005 N 0.27382(16) 0.6875(5) 0.6264(3) 0.0132(10) Uani 1 1 d . . . . .
N006 N 0.47872(16) 0.6951(5) 0.3682(3) 0.0142(10) Uani 1 1 d . . . . .
C007 C 0.2105(2) 0.7569(6) 0.7151(4) 0.0166(14) Uani 1 1 d . . . . .
N008 N 0.21178(17) 0.5637(5) 0.6421(3) 0.0138(10) Uani 1 1 d . . . . .
C009 C 0.52808(19) 0.4948(6) 0.4706(3) 0.0140(12) Uani 1 1 d . . . . .
C00A C 0.23091(18) 0.4821(6) 0.5902(4) 0.0129(11) Uani 1 1 d . . . . .
C00B C 0.1455(2) 0.5618(7) 0.5039(5) 0.0266(16) Uani 1 1 d . . . . .
H00A H 0.139386 0.487729 0.471419 0.040 Uiso 1 1 calc R U . . .
H00B H 0.125018 0.632231 0.493328 0.040 Uiso 1 1 calc R U . . .
H00C H 0.142388 0.534706 0.555501 0.040 Uiso 1 1 calc R U . . .
C00C C 0.25747(19) 0.3769(6) 0.6141(4) 0.0147(12) Uani 1 1 d . . . . .
C00D C 0.2318(2) 0.8888(6) 0.7337(4) 0.0207(13) Uani 1 1 d . . . . .
H00D H 0.260259 0.873662 0.756213 0.031 Uiso 1 1 calc R U . . .
H00E H 0.213426 0.936659 0.768400 0.031 Uiso 1 1 calc R U . . .
H00F H 0.235380 0.939734 0.688388 0.031 Uiso 1 1 calc R U . . .
C00E C 0.2786(2) 0.3027(6) 0.5602(3) 0.0151(12) Uani 1 1 d . . . . .
H00G H 0.296792 0.233110 0.575256 0.018 Uiso 1 1 calc R U . . .
C00F C 0.2455(2) 0.4279(6) 0.4624(4) 0.0169(13) Uani 1 1 d . . . . .
H00H H 0.241392 0.443697 0.411230 0.020 Uiso 1 1 calc R U . . .
C00G C 0.2240(2) 0.5033(6) 0.5134(4) 0.0155(13) Uani 1 1 d . . . . .
C00H C 0.51924(19) 0.4798(6) 0.3943(3) 0.0117(11) Uani 1 1 d . . . . .
C00I C 0.2750(2) 0.8851(6) 0.5135(4) 0.0199(13) Uani 1 1 d . . . . .
H00I H 0.267516 0.791740 0.504586 0.024 Uiso 1 1 calc R U . . .
C00J C 0.4244(2) 0.8288(6) 0.3034(4) 0.0155(12) Uani 1 1 d . . . . .
C00K C 0.3917(2) 0.6290(7) 0.2427(4) 0.0227(13) Uani 1 1 d . . . . .
H00J H 0.398069 0.576986 0.286753 0.034 Uiso 1 1 calc R U . . .
H00K H 0.393498 0.573575 0.198761 0.034 Uiso 1 1 calc R U . . .
H00L H 0.362507 0.665448 0.246659 0.034 Uiso 1 1 calc R U . . .
C00L C 0.2735(2) 0.3280(7) 0.4849(4) 0.0211(14) Uani 1 1 d . . . . .
H00M H 0.288917 0.278153 0.449366 0.025 Uiso 1 1 calc R U . . .
C00M C 0.23454(19) 0.6690(6) 0.6587(3) 0.0131(11) Uani 1 1 d . . . . .
C00N C 0.5888(2) 0.7839(7) 0.3131(4) 0.0208(13) Uani 1 1 d . . . . .
H00N H 0.587009 0.822361 0.362470 0.031 Uiso 1 1 calc R U . . .
H00O H 0.605653 0.841129 0.280724 0.031 Uiso 1 1 calc R U . . .
H00P H 0.602974 0.698755 0.316168 0.031 Uiso 1 1 calc R U . . .
C00O C 0.51749(19) 0.6749(6) 0.3338(3) 0.0146(12) Uani 1 1 d . . . . .
C00P C 0.3265(2) 0.7006(7) 0.7603(4) 0.0221(14) Uani 1 1 d . . . . .
H00Q H 0.295350 0.675151 0.763422 0.027 Uiso 1 1 calc R U . . .
C00Q C 0.4705(2) 0.3008(6) 0.4215(4) 0.0187(13) Uani 1 1 d . . . . .
H00R H 0.451886 0.232861 0.405598 0.022 Uiso 1 1 calc R U . . .
C00R C 0.4519(2) 0.8941(6) 0.4245(4) 0.0162(12) Uani 1 1 d . . . . .
C00S C 0.49112(19) 0.3785(6) 0.3685(4) 0.0158(12) Uani 1 1 d . . . . .
C00T C 0.4850(2) 0.3585(7) 0.2869(4) 0.0194(13) Uani 1 1 d . . . . .
H00T H 0.480439 0.445717 0.263675 0.023 Uiso 1 1 calc R U . . .
C00U C 0.5467(2) 0.7005(7) 0.2066(4) 0.0217(14) Uani 1 1 d . . . . .
H00S H 0.564829 0.753126 0.173762 0.033 Uiso 1 1 calc R U . . .
H00U H 0.517746 0.691222 0.184914 0.033 Uiso 1 1 calc R U . . .
H00V H 0.559715 0.614360 0.212850 0.033 Uiso 1 1 calc R U . . .
C00V C 0.30194(18) 0.7960(6) 0.6372(3) 0.0122(11) Uani 1 1 d . U . . .
C00W C 0.3744(2) 0.4077(6) 0.4871(4) 0.0187(11) Uani 1 1 d . . . . .
C00X C 0.33006(19) 0.7992(6) 0.6979(3) 0.0163(12) Uani 1 1 d . . . . .
C00Y C 0.5619(2) 0.5923(7) 0.4957(4) 0.0175(13) Uani 1 1 d . . . . .
H00Y H 0.558527 0.672234 0.464798 0.021 Uiso 1 1 calc R U . . .
C00Z C 0.4638(2) 0.9146(7) 0.5646(4) 0.0245(14) Uani 1 1 d . . . . .
H00X H 0.458692 1.008610 0.566372 0.037 Uiso 1 1 calc R U . . .
H00Z H 0.484256 0.890215 0.603662 0.037 Uiso 1 1 calc R U . . .
H H 0.436434 0.868387 0.572020 0.037 Uiso 1 1 calc R U . . .
C010 C 0.5263(2) 0.2999(8) 0.2545(4) 0.0287(16) Uani 1 1 d . . . . .
H01A H 0.551197 0.353628 0.268559 0.043 Uiso 1 1 calc R U . . .
H01B H 0.523995 0.297006 0.200575 0.043 Uiso 1 1 calc R U . . .
H01C H 0.530254 0.211523 0.273644 0.043 Uiso 1 1 calc R U . . .
C011 C 0.4828(2) 0.8781(6) 0.4896(4) 0.0171(12) Uani 1 1 d . . . . .
H011 H 0.490737 0.783930 0.492045 0.020 Uiso 1 1 calc R U . . .
C012 C 0.2199(2) 0.2875(7) 0.7237(4) 0.0251(15) Uani 1 1 d . . . . .
H01D H 0.195577 0.345902 0.712991 0.038 Uiso 1 1 calc R U . . .
H01E H 0.221783 0.273128 0.777049 0.038 Uiso 1 1 calc R U . . .
H01F H 0.215234 0.204103 0.698643 0.038 Uiso 1 1 calc R U . . .
C013 C 0.42163(19) 0.9965(6) 0.4251(4) 0.0159(12) Uani 1 1 d . . . . .
H013 H 0.420412 1.053605 0.466314 0.019 Uiso 1 1 calc R U . . .
C014 C 0.5056(2) 0.4162(7) 0.5218(4) 0.0179(13) Uani 1 1 d . . . . .
H014 H 0.510246 0.428090 0.573267 0.022 Uiso 1 1 calc R U . . .
C015 C 0.4464(3) 0.2744(9) 0.2683(5) 0.0289(17) Uani 1 1 d . . . . .
H01G H 0.450759 0.186854 0.288379 0.043 Uiso 1 1 calc R U . . .
H01H H 0.443124 0.269211 0.214538 0.043 Uiso 1 1 calc R U . . .
H01I H 0.420182 0.312496 0.289854 0.043 Uiso 1 1 calc R U . . .
C016 C 0.5241(2) 0.9046(6) 0.2688(4) 0.0185(13) Uani 1 1 d . . . . .
H01J H 0.519751 0.947625 0.316485 0.028 Uiso 1 1 calc R U . . .
H01K H 0.496290 0.897335 0.243059 0.028 Uiso 1 1 calc R U . . .
H01L H 0.544234 0.955828 0.238757 0.028 Uiso 1 1 calc R U . . .
C017 C 0.5582(2) 0.6329(8) 0.5761(4) 0.0247(15) Uani 1 1 d . . . . .
H01M H 0.528132 0.656091 0.587082 0.037 Uiso 1 1 calc R U . . .
H01N H 0.576939 0.708193 0.585175 0.037 Uiso 1 1 calc R U . . .
H01O H 0.567194 0.560624 0.607885 0.037 Uiso 1 1 calc R U . . .
C018 C 0.39371(19) 1.0150(6) 0.3665(4) 0.0185(12) Uani 1 1 d . . . . .
H018 H 0.373454 1.084522 0.367721 0.022 Uiso 1 1 calc R U . . .
C019 C 0.3368(2) 0.9857(6) 0.5860(4) 0.0230(14) Uani 1 1 d . . . . .
H019 H 0.339547 1.049009 0.548029 0.028 Uiso 1 1 calc R U . . .
C01A C 0.1649(2) 0.7851(7) 0.6841(4) 0.0221(14) Uani 1 1 d . . . . .
H01P H 0.148796 0.838969 0.719268 0.033 Uiso 1 1 calc R U . . .
H01Q H 0.149512 0.702890 0.676370 0.033 Uiso 1 1 calc R U . . .
H01R H 0.167492 0.831339 0.636979 0.033 Uiso 1 1 calc R U . . .
C01B C 0.3520(2) 0.5757(7) 0.7443(4) 0.0270(15) Uani 1 1 d . . . . .
H01S H 0.342982 0.540277 0.696489 0.041 Uiso 1 1 calc R U . . .
H01T H 0.346170 0.511675 0.783172 0.041 Uiso 1 1 calc R U . . .
H01U H 0.383006 0.595315 0.743090 0.041 Uiso 1 1 calc R U . . .
C01C C 0.4180(2) 0.8120(8) 0.1629(4) 0.0280(15) Uani 1 1 d . . . . .
H01V H 0.387572 0.837936 0.158583 0.042 Uiso 1 1 calc R U . . .
H01W H 0.425535 0.754086 0.121840 0.042 Uiso 1 1 calc R U . . .
H01X H 0.436429 0.889504 0.161267 0.042 Uiso 1 1 calc R U . . .
C01D C 0.2324(2) 0.9569(7) 0.5285(5) 0.0292(17) Uani 1 1 d . . . . .
H01Y H 0.238422 1.048983 0.538043 0.044 Uiso 1 1 calc R U . . .
HA H 0.218103 0.918543 0.571585 0.044 Uiso 1 1 calc R U . . .
HB H 0.213405 0.949195 0.485328 0.044 Uiso 1 1 calc R U . . .
C01E C 0.3871(2) 0.4667(7) 0.5562(4) 0.0194(14) Uani 1 1 d . . . . .
C01F C 0.4250(2) 0.7406(7) 0.2363(4) 0.0182(13) Uani 1 1 d . . . . .
H01 H 0.454303 0.699679 0.234081 0.022 Uiso 1 1 calc R U . . .
C01G C 0.3951(2) 0.9330(6) 0.3062(4) 0.0207(13) Uani 1 1 d . . . . .
H1 H 0.375878 0.947303 0.266037 0.025 Uiso 1 1 calc R U . . .
C01H C 0.3621(2) 0.4861(7) 0.4244(4) 0.0168(12) Uani 1 1 d . . . . .
C01I C 0.2948(2) 0.9374(7) 0.4422(4) 0.0263(15) Uani 1 1 d . . . . .
H3 H 0.275765 0.916295 0.400532 0.039 Uiso 1 1 calc R U . . .
HC H 0.323205 0.897534 0.434404 0.039 Uiso 1 1 calc R U . . .
HD H 0.297999 1.032040 0.445846 0.039 Uiso 1 1 calc R U . . .
C01J C 0.3587(2) 0.6267(7) 0.4335(4) 0.0215(14) Uani 1 1 d . . . . .
C01K C 0.1919(2) 0.6098(7) 0.4904(4) 0.0184(13) Uani 1 1 d . . . . .
H5 H 0.196851 0.686333 0.523442 0.022 Uiso 1 1 calc R U . . .
C01L C 0.3762(2) 0.6855(5) 0.4993(4) 0.0169(11) Uani 1 1 d . . . . .
C01M C 0.4766(2) 0.3207(6) 0.4973(4) 0.0174(13) Uani 1 1 d . . . . .
H7 H 0.461076 0.269520 0.532058 0.021 Uiso 1 1 calc R U . . .
C01N C 0.3612(2) 0.8981(7) 0.7018(4) 0.0256(15) Uani 1 1 d . . . . .
H8 H 0.380336 0.902187 0.742767 0.031 Uiso 1 1 calc R U . . .
C01O C 0.2049(2) 0.6811(7) 0.7868(4) 0.0211(14) Uani 1 1 d . . . . .
H9 H 0.233177 0.669222 0.810390 0.032 Uiso 1 1 calc R U . . .
HE H 0.192144 0.595934 0.776052 0.032 Uiso 1 1 calc R U . . .
HF H 0.185756 0.729533 0.820081 0.032 Uiso 1 1 calc R U . . .
C01P C 0.3640(2) 0.9907(7) 0.6456(4) 0.0265(16) Uani 1 1 d . . . . .
H10 H 0.385037 1.057919 0.648796 0.032 Uiso 1 1 calc R U . . .
C01Q C 0.3050(2) 0.8890(6) 0.5797(4) 0.0194(13) Uani 1 1 d . . . . .
C01R C 0.5430(2) 0.7672(6) 0.2815(4) 0.0144(13) Uani 1 1 d . . . . .
C01S C 0.5246(2) 0.9541(8) 0.4773(5) 0.0277(18) Uani 1 1 d . . . . .
H11 H 0.538562 0.924070 0.431800 0.042 Uiso 1 1 calc R U . . .
HG H 0.544178 0.939887 0.519177 0.042 Uiso 1 1 calc R U . . .
HH H 0.518018 1.047024 0.473145 0.042 Uiso 1 1 calc R U . . .
C01T C 0.2621(2) 0.3491(6) 0.6959(4) 0.0172(12) Uani 1 1 d . . . . .
H12 H 0.266162 0.433980 0.722031 0.021 Uiso 1 1 calc R U . . .
C01U C 0.3005(3) 0.2619(7) 0.7148(5) 0.0245(16) Uani 1 1 d . . . . .
H13 H 0.295189 0.174026 0.695854 0.037 Uiso 1 1 calc R U . . .
HI H 0.304116 0.258374 0.768541 0.037 Uiso 1 1 calc R U . . .
HJ H 0.326829 0.297132 0.692236 0.037 Uiso 1 1 calc R U . . .
C01V C 0.1973(2) 0.6561(8) 0.4115(4) 0.0263(15) Uani 1 1 d . . . . .
H14 H 0.191489 0.583901 0.377575 0.039 Uiso 1 1 calc R U . . .
HK H 0.226956 0.687275 0.404137 0.039 Uiso 1 1 calc R U . . .
HL H 0.176890 0.727072 0.401740 0.039 Uiso 1 1 calc R U . . .
C01W C 0.6071(2) 0.5353(8) 0.4796(5) 0.0277(16) Uani 1 1 d . . . . .
H15 H 0.610832 0.454331 0.507436 0.042 Uiso 1 1 calc R U . . .
HM H 0.629328 0.597942 0.494471 0.042 Uiso 1 1 calc R U . . .
HN H 0.609741 0.517341 0.426661 0.042 Uiso 1 1 calc R U . . .
C01X C 0.3939(2) 0.6082(7) 0.5578(3) 0.0164(13) Uani 1 1 d D . . . .
C01Y C 0.3390(3) 0.7526(9) 0.8362(4) 0.0359(18) Uani 1 1 d . . . . .
H17 H 0.370455 0.764530 0.838495 0.054 Uiso 1 1 calc R U . . .
HO H 0.329999 0.690374 0.874198 0.054 Uiso 1 1 calc R U . . .
HP H 0.324601 0.836172 0.844626 0.054 Uiso 1 1 calc R U . . .
H2 H 0.354(3) 0.450(7) 0.389(5) 0.010(19) Uiso 1 1 d . . . . .
H6 H 0.379(2) 0.774(6) 0.503(4) 0.003(14) Uiso 1 1 d . . . . .
H00W H 0.376(3) 0.317(7) 0.481(5) 0.021(18) Uiso 1 1 d . . . . .
H4 H 0.351(2) 0.674(7) 0.396(4) 0.011(17) Uiso 1 1 d . . . . .
H16 H 0.398(2) 0.649(7) 0.603(2) 0.019(19) Uiso 1 1 d D . . . .
H01Z H 0.400(3) 0.422(9) 0.595(5) 0.03(2) Uiso 1 1 d . . . . .


_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 C01J 2.451(7) . ?
Tb01 C01E 2.451(7) . ?
Tb01 C01L 2.469(7) . ?
Tb01 N005 2.482(5) . ?
Tb01 C00W 2.543(7) . ?
Tb01 C01X 2.576(6) . ?
Tb01 C01H 2.603(7) . ?
Tb01 C00L 2.766(7) . ?
Tb01 C00F 2.797(6) . ?
Tb01 C00E 2.805(6) . ?
Tb01 C00A 2.827(6) . ?
Tb01 C00G 2.845(6) . ?
Tb02 N006 2.447(5) . ?
Tb02 C01X 2.457(6) . ?
Tb02 C01H 2.458(7) . ?
Tb02 C01L 2.516(7) . ?
Tb02 C00W 2.531(7) . ?
Tb02 C01J 2.569(7) . ?
Tb02 C01E 2.631(7) . ?
Tb02 C01M 2.795(7) . ?
Tb02 C00Q 2.806(6) . ?
Tb02 C00H 2.812(6) . ?
Tb02 C00S 2.829(6) . ?
Tb02 C014 2.845(6) . ?
N003 C00O 1.315(8) . ?
N003 C00H 1.395(8) . ?
C004 C00R 1.405(9) . ?
C004 C00J 1.414(9) . ?
C004 N006 1.426(7) . ?
N005 C00M 1.360(8) . ?
N005 C00V 1.427(8) . ?
N006 C00O 1.366(8) . ?
C007 C01O 1.525(10) . ?
C007 C01A 1.544(10) . ?
C007 C00D 1.544(9) . ?
C007 C00M 1.553(9) . ?
N008 C00M 1.325(8) . ?
N008 C00A 1.392(8) . ?
C009 C014 1.412(9) . ?
C009 C00H 1.417(9) . ?
C009 C00Y 1.518(9) . ?
C00A C00G 1.424(10) . ?
C00A C00C 1.425(9) . ?
C00B C01K 1.537(9) . ?
C00B H00A 0.9800 . ?
C00B H00B 0.9800 . ?
C00B H00C 0.9800 . ?
C00C C00E 1.400(9) . ?
C00C C01T 1.516(9) . ?
C00D H00D 0.9800 . ?
C00D H00E 0.9800 . ?
C00D H00F 0.9800 . ?
C00E C00L 1.397(10) . ?
C00E H00G 0.9500 . ?
C00F C00G 1.378(10) . ?
C00F C00L 1.403(10) . ?
C00F H00H 0.9500 . ?
C00G C01K 1.534(9) . ?
C00H C00S 1.434(9) . ?
C00I C01Q 1.518(10) . ?
C00I C01I 1.527(9) . ?
C00I C01D 1.532(9) . ?
C00I H00I 1.0000 . ?
C00J C01G 1.404(9) . ?
C00J C01F 1.517(9) . ?
C00K C01F 1.544(9) . ?
C00K H00J 0.9800 . ?
C00K H00K 0.9800 . ?
C00K H00L 0.9800 . ?
C00L H00M 0.9500 . ?
C00N C01R 1.535(10) . ?
C00N H00N 0.9800 . ?
C00N H00O 0.9800 . ?
C00N H00P 0.9800 . ?
C00O C01R 1.556(9) . ?
C00P C00X 1.522(10) . ?
C00P C01Y 1.523(10) . ?
C00P C01B 1.533(10) . ?
C00P H00Q 1.0000 . ?
C00Q C01M 1.400(10) . ?
C00Q C00S 1.402(9) . ?
C00Q H00R 0.9500 . ?
C00R C013 1.409(9) . ?
C00R C011 1.524(9) . ?
C00S C00T 1.505(9) . ?
C00T C015 1.511(10) . ?
C00T C010 1.529(10) . ?
C00T H00T 1.0000 . ?
C00U C01R 1.524(9) . ?
C00U H00S 0.9800 . ?
C00U H00U 0.9800 . ?
C00U H00V 0.9800 . ?
C00V C00X 1.402(8) . ?
C00V C01Q 1.416(9) . ?
C00W C01H 1.443(10) . ?
C00W C01E 1.445(10) . ?
C00W H00W 0.95(7) . ?
C00X C01N 1.400(9) . ?
C00Y C017 1.519(10) . ?
C00Y C01W 1.540(9) . ?
C00Y H00Y 1.0000 . ?
C00Z C011 1.526(9) . ?
C00Z H00X 0.9800 . ?
C00Z H00Z 0.9800 . ?
C00Z H 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 C01S 1.527(10) . ?
C011 H011 1.0000 . ?
C012 C01T 1.537(9) . ?
C012 H01D 0.9800 . ?
C012 H01E 0.9800 . ?
C012 H01F 0.9800 . ?
C013 C018 1.381(9) . ?
C013 H013 0.9500 . ?
C014 C01M 1.402(10) . ?
C014 H014 0.9500 . ?
C015 H01G 0.9800 . ?
C015 H01H 0.9800 . ?
C015 H01I 0.9800 . ?
C016 C01R 1.545(9) . ?
C016 H01J 0.9800 . ?
C016 H01K 0.9800 . ?
C016 H01L 0.9800 . ?
C017 H01M 0.9800 . ?
C017 H01N 0.9800 . ?
C017 H01O 0.9800 . ?
C018 C01G 1.380(10) . ?
C018 H018 0.9500 . ?
C019 C01P 1.370(11) . ?
C019 C01Q 1.402(9) . ?
C019 H019 0.9500 . ?
C01A H01P 0.9800 . ?
C01A H01Q 0.9800 . ?
C01A H01R 0.9800 . ?
C01B H01S 0.9800 . ?
C01B H01T 0.9800 . ?
C01B H01U 0.9800 . ?
C01C C01F 1.534(10) . ?
C01C H01V 0.9800 . ?
C01C H01W 0.9800 . ?
C01C H01X 0.9800 . ?
C01D H01Y 0.9800 . ?
C01D HA 0.9800 . ?
C01D HB 0.9800 . ?
C01E C01X 1.470(10) . ?
C01E H01Z 0.92(10) . ?
C01F H01 1.0000 . ?
C01G H1 0.9500 . ?
C01H C01J 1.459(10) . ?
C01H H2 0.78(9) . ?
C01I H3 0.9800 . ?
C01I HC 0.9800 . ?
C01I HD 0.9800 . ?
C01J C01L 1.443(10) . ?
C01J H4 0.87(8) . ?
C01K C01V 1.516(10) . ?
C01K H5 1.0000 . ?
C01L C01X 1.432(9) . ?
C01L H6 0.92(6) . ?
C01M H7 0.9500 . ?
C01N C01P 1.397(12) . ?
C01N H8 0.9500 . ?
C01O H9 0.9800 . ?
C01O HE 0.9800 . ?
C01O HF 0.9800 . ?
C01P H10 0.9500 . ?
C01S H11 0.9800 . ?
C01S HG 0.9800 . ?
C01S HH 0.9800 . ?
C01T C01U 1.525(10) . ?
C01T H12 1.0000 . ?
C01U H13 0.9800 . ?
C01U HI 0.9800 . ?
C01U HJ 0.9800 . ?
C01V H14 0.9800 . ?
C01V HK 0.9800 . ?
C01V HL 0.9800 . ?
C01W H15 0.9800 . ?
C01W HM 0.9800 . ?
C01W HN 0.9800 . ?
C01X H16 0.92(3) . ?
C01Y H17 0.9800 . ?
C01Y HO 0.9800 . ?
C01Y HP 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C01J Tb01 C01E 72.6(2) . . ?
C01J Tb01 C01L 34.1(2) . . ?
C01E Tb01 C01L 61.0(2) . . ?
C01J Tb01 N005 126.9(2) . . ?
C01E Tb01 N005 124.2(2) . . ?
C01L Tb01 N005 104.39(18) . . ?
C01J Tb01 C00W 60.0(2) . . ?
C01E Tb01 C00W 33.6(2) . . ?
C01L Tb01 C00W 69.7(2) . . ?
N005 Tb01 C00W 157.5(2) . . ?
C01J Tb01 C01X 59.8(2) . . ?
C01E Tb01 C01X 33.9(2) . . ?
C01L Tb01 C01X 32.9(2) . . ?
N005 Tb01 C01X 104.39(18) . . ?
C00W Tb01 C01X 58.5(2) . . ?
C01J Tb01 C01H 33.4(2) . . ?
C01E Tb01 C01H 59.6(2) . . ?
C01L Tb01 C01H 58.9(2) . . ?
N005 Tb01 C01H 160.2(2) . . ?
C00W Tb01 C01H 32.5(2) . . ?
C01X Tb01 C01H 67.9(2) . . ?
C01J Tb01 C00L 105.2(2) . . ?
C01E Tb01 C00L 99.9(2) . . ?
C01L Tb01 C00L 136.4(2) . . ?
N005 Tb01 C00L 117.86(19) . . ?
C00W Tb01 C00L 74.6(2) . . ?
C01X Tb01 C00L 132.2(2) . . ?
C01H Tb01 C00L 77.5(2) . . ?
C01J Tb01 C00F 101.9(2) . . ?
C01E Tb01 C00F 127.4(2) . . ?
C01L Tb01 C00F 135.4(2) . . ?
N005 Tb01 C00F 101.32(18) . . ?
C00W Tb01 C00F 97.3(2) . . ?
C01X Tb01 C00F 154.1(2) . . ?
C01H Tb01 C00F 86.8(2) . . ?
C00L Tb01 C00F 29.2(2) . . ?
C01J Tb01 C00E 128.8(2) . . ?
C01E Tb01 C00E 90.9(2) . . ?
C01L Tb01 C00E 148.75(19) . . ?
N005 Tb01 C00E 102.78(17) . . ?
C00W Tb01 C00E 79.3(2) . . ?
C01X Tb01 C00E 123.9(2) . . ?
C01H Tb01 C00E 96.3(2) . . ?
C00L Tb01 C00E 29.0(2) . . ?
C00F Tb01 C00E 51.08(18) . . ?
C01J Tb01 C00A 148.7(2) . . ?
C01E Tb01 C00A 134.2(2) . . ?
C01L Tb01 C00A 160.22(19) . . ?
N005 Tb01 C00A 57.65(17) . . ?
C00W Tb01 C00A 130.1(2) . . ?
C01X Tb01 C00A 151.06(19) . . ?
C01H Tb01 C00A 136.39(19) . . ?
C00L Tb01 C00A 60.24(19) . . ?
C00F Tb01 C00A 51.03(19) . . ?
C00E Tb01 C00A 50.93(18) . . ?
C01J Tb01 C00G 119.7(2) . . ?
C01E Tb01 C00G 149.5(2) . . ?
C01L Tb01 C00G 144.9(2) . . ?
N005 Tb01 C00G 73.06(18) . . ?
C00W Tb01 C00G 124.6(2) . . ?
C01X Tb01 C00G 176.6(2) . . ?
C01H Tb01 C00G 113.7(2) . . ?
C00L Tb01 C00G 51.1(2) . . ?
C00F Tb01 C00G 28.3(2) . . ?
C00E Tb01 C00G 59.31(18) . . ?
C00A Tb01 C00G 29.1(2) . . ?
N006 Tb02 C01X 128.1(2) . . ?
N006 Tb02 C01H 123.3(2) . . ?
C01X Tb02 C01H 72.2(2) . . ?
N006 Tb02 C01L 105.84(19) . . ?
C01X Tb02 C01L 33.5(2) . . ?
C01H Tb02 C01L 60.3(2) . . ?
N006 Tb02 C00W 156.4(2) . . ?
C01X Tb02 C00W 60.1(2) . . ?
C01H Tb02 C00W 33.6(2) . . ?
C01L Tb02 C00W 69.2(2) . . ?
N006 Tb02 C01J 104.05(19) . . ?
C01X Tb02 C01J 59.8(2) . . ?
C01H Tb02 C01J 33.6(2) . . ?
C01L Tb02 C01J 33.0(2) . . ?
C00W Tb02 C01J 58.7(2) . . ?
N006 Tb02 C01E 161.5(2) . . ?
C01X Tb02 C01E 33.4(2) . . ?
C01H Tb02 C01E 59.2(2) . . ?
C01L Tb02 C01E 58.0(2) . . ?
C00W Tb02 C01E 32.4(2) . . ?
C01J Tb02 C01E 67.8(2) . . ?
N006 Tb02 C01M 118.32(18) . . ?
C01X Tb02 C01M 100.9(2) . . ?
C01H Tb02 C01M 103.9(2) . . ?
C01L Tb02 C01M 132.7(2) . . ?
C00W Tb02 C01M 76.0(2) . . ?
C01J Tb02 C01M 134.7(2) . . ?
C01E Tb02 C01M 75.4(2) . . ?
N006 Tb02 C00Q 105.03(18) . . ?
C01X Tb02 C00Q 124.2(2) . . ?
C01H Tb02 C00Q 93.9(2) . . ?
C01L Tb02 C00Q 147.5(2) . . ?
C00W Tb02 C00Q 78.4(2) . . ?
C01J Tb02 C00Q 127.3(2) . . ?
C01E Tb02 C00Q 92.7(2) . . ?
C01M Tb02 C00Q 29.0(2) . . ?
N006 Tb02 C00H 58.42(18) . . ?
C01X Tb02 C00H 146.71(19) . . ?
C01H Tb02 C00H 135.9(2) . . ?
C01L Tb02 C00H 160.99(19) . . ?
C00W Tb02 C00H 129.6(2) . . ?
C01J Tb02 C00H 153.0(2) . . ?
C01E Tb02 C00H 134.95(19) . . ?
C01M Tb02 C00H 60.14(18) . . ?
C00Q Tb02 C00H 51.21(18) . . ?
N006 Tb02 C00S 76.42(18) . . ?
C01X Tb02 C00S 152.2(2) . . ?
C01H Tb02 C00S 107.1(2) . . ?
C01L Tb02 C00S 166.5(2) . . ?
C00W Tb02 C00S 103.29(19) . . ?
C01J Tb02 C00S 133.6(2) . . ?
C01E Tb02 C00S 121.5(2) . . ?
C01M Tb02 C00S 51.62(19) . . ?
C00Q Tb02 C00S 28.80(19) . . ?
C00H Tb02 C00S 29.46(18) . . ?
N006 Tb02 C014 100.65(18) . . ?
C01X Tb02 C014 98.6(2) . . ?
C01H Tb02 C014 130.9(2) . . ?
C01L Tb02 C014 131.0(2) . . ?
C00W Tb02 C014 99.3(2) . . ?
C01J Tb02 C014 154.2(2) . . ?
C01E Tb02 C014 86.4(2) . . ?
C01M Tb02 C014 28.8(2) . . ?
C00Q Tb02 C014 50.8(2) . . ?
C00H Tb02 C014 51.04(18) . . ?
C00S Tb02 C014 60.06(19) . . ?
C00O N003 C00H 115.0(5) . . ?
C00R C004 C00J 120.4(5) . . ?
C00R C004 N006 118.3(5) . . ?
C00J C004 N006 120.6(5) . . ?
C00M N005 C00V 126.4(5) . . ?
C00M N005 Tb01 130.3(4) . . ?
C00V N005 Tb01 103.3(3) . . ?
C00O N006 C004 125.8(5) . . ?
C00O N006 Tb02 129.7(4) . . ?
C004 N006 Tb02 104.5(3) . . ?
C01O C007 C01A 107.5(6) . . ?
C01O C007 C00D 108.1(6) . . ?
C01A C007 C00D 107.7(5) . . ?
C01O C007 C00M 108.5(5) . . ?
C01A C007 C00M 107.8(6) . . ?
C00D C007 C00M 116.8(6) . . ?
C00M N008 C00A 114.8(5) . . ?
C014 C009 C00H 118.9(6) . . ?
C014 C009 C00Y 121.3(6) . . ?
C00H C009 C00Y 119.8(6) . . ?
C014 C009 Tb02 74.1(4) . . ?
C00H C009 Tb02 72.7(3) . . ?
C00Y C009 Tb02 125.4(4) . . ?
N008 C00A C00G 120.3(6) . . ?
N008 C00A C00C 119.8(6) . . ?
C00G C00A C00C 120.0(6) . . ?
N008 C00A Tb01 117.9(4) . . ?
C00G C00A Tb01 76.2(4) . . ?
C00C C00A Tb01 76.9(3) . . ?
C01K C00B H00A 109.5 . . ?
C01K C00B H00B 109.5 . . ?
H00A C00B H00B 109.5 . . ?
C01K C00B H00C 109.5 . . ?
H00A C00B H00C 109.5 . . ?
H00B C00B H00C 109.5 . . ?
C00E C00C C00A 118.0(6) . . ?
C00E C00C C01T 122.3(6) . . ?
C00A C00C C01T 119.7(6) . . ?
C00E C00C Tb01 73.4(4) . . ?
C00A C00C Tb01 74.1(3) . . ?
C01T C00C Tb01 122.7(4) . . ?
C007 C00D H00D 109.5 . . ?
C007 C00D H00E 109.5 . . ?
H00D C00D H00E 109.5 . . ?
C007 C00D H00F 109.5 . . ?
H00D C00D H00F 109.5 . . ?
H00E C00D H00F 109.5 . . ?
C00C C00E C00L 121.8(6) . . ?
C00C C00E Tb01 78.0(4) . . ?
C00L C00E Tb01 73.9(4) . . ?
C00C C00E H00G 119.1 . . ?
C00L C00E H00G 119.1 . . ?
Tb01 C00E H00G 119.9 . . ?
C00G C00F C00L 121.0(6) . . ?
C00G C00F Tb01 77.8(4) . . ?
C00L C00F Tb01 74.2(4) . . ?
C00G C00F H00H 119.5 . . ?
C00L C00F H00H 119.5 . . ?
Tb01 C00F H00H 119.4 . . ?
C00F C00G C00A 119.7(6) . . ?
C00F C00G C01K 122.1(6) . . ?
C00A C00G C01K 118.1(6) . . ?
C00F C00G Tb01 73.9(4) . . ?
C00A C00G Tb01 74.8(3) . . ?
C01K C00G Tb01 123.2(4) . . ?
N003 C00H C009 119.0(6) . . ?
N003 C00H C00S 120.1(6) . . ?
C009 C00H C00S 120.9(6) . . ?
N003 C00H Tb02 116.7(4) . . ?
C009 C00H Tb02 78.6(3) . . ?
C00S C00H Tb02 75.9(3) . . ?
C01Q C00I C01I 114.5(6) . . ?
C01Q C00I C01D 111.9(6) . . ?
C01I C00I C01D 108.9(6) . . ?
C01Q C00I H00I 107.1 . . ?
C01I C00I H00I 107.1 . . ?
C01D C00I H00I 107.1 . . ?
C01G C00J C004 118.7(6) . . ?
C01G C00J C01F 119.5(6) . . ?
C004 C00J C01F 121.8(6) . . ?
C01F C00K H00J 109.5 . . ?
C01F C00K H00K 109.5 . . ?
H00J C00K H00K 109.5 . . ?
C01F C00K H00L 109.5 . . ?
H00J C00K H00L 109.5 . . ?
H00K C00K H00L 109.5 . . ?
C00E C00L C00F 119.2(7) . . ?
C00E C00L Tb01 77.1(4) . . ?
C00F C00L Tb01 76.6(4) . . ?
C00E C00L H00M 120.4 . . ?
C00F C00L H00M 120.4 . . ?
Tb01 C00L H00M 116.8 . . ?
N008 C00M N005 119.4(6) . . ?
N008 C00M C007 111.8(5) . . ?
N005 C00M C007 128.9(5) . . ?
C01R C00N H00N 109.5 . . ?
C01R C00N H00O 109.5 . . ?
H00N C00N H00O 109.5 . . ?
C01R C00N H00P 109.5 . . ?
H00N C00N H00P 109.5 . . ?
H00O C00N H00P 109.5 . . ?
N003 C00O N006 119.8(6) . . ?
N003 C00O C01R 111.1(5) . . ?
N006 C00O C01R 129.1(6) . . ?
C00X C00P C01Y 114.7(7) . . ?
C00X C00P C01B 112.4(6) . . ?
C01Y C00P C01B 109.5(6) . . ?
C00X C00P H00Q 106.5 . . ?
C01Y C00P H00Q 106.5 . . ?
C01B C00P H00Q 106.5 . . ?
C01M C00Q C00S 121.8(6) . . ?
C01M C00Q Tb02 75.1(4) . . ?
C00S C00Q Tb02 76.5(4) . . ?
C01M C00Q H00R 119.1 . . ?
C00S C00Q H00R 119.1 . . ?
Tb02 C00Q H00R 120.3 . . ?
C004 C00R C013 118.8(6) . . ?
C004 C00R C011 121.9(5) . . ?
C013 C00R C011 119.3(6) . . ?
C00Q C00S C00H 117.8(6) . . ?
C00Q C00S C00T 122.5(6) . . ?
C00H C00S C00T 119.7(6) . . ?
C00Q C00S Tb02 74.7(4) . . ?
C00H C00S Tb02 74.6(3) . . ?
C00T C00S Tb02 121.1(4) . . ?
C00S C00T C015 113.4(6) . . ?
C00S C00T C010 109.0(6) . . ?
C015 C00T C010 110.4(6) . . ?
C00S C00T H00T 108.0 . . ?
C015 C00T H00T 108.0 . . ?
C010 C00T H00T 108.0 . . ?
C01R C00U H00S 109.5 . . ?
C01R C00U H00U 109.5 . . ?
H00S C00U H00U 109.5 . . ?
C01R C00U H00V 109.5 . . ?
H00S C00U H00V 109.5 . . ?
H00U C00U H00V 109.5 . . ?
C00X C00V C01Q 121.3(6) . . ?
C00X C00V N005 120.2(5) . . ?
C01Q C00V N005 117.9(5) . . ?
C01H C00W C01E 121.3(5) . . ?
C01H C00W Tb02 70.4(4) . . ?
C01E C00W Tb02 77.6(4) . . ?
C01H C00W Tb01 76.0(4) . . ?
C01E C00W Tb01 69.7(4) . . ?
Tb02 C00W Tb01 109.1(2) . . ?
C01H C00W H00W 118(5) . . ?
C01E C00W H00W 120(5) . . ?
Tb02 C00W H00W 120(5) . . ?
Tb01 C00W H00W 131(5) . . ?
C01N C00X C00V 118.8(6) . . ?
C01N C00X C00P 119.7(6) . . ?
C00V C00X C00P 121.5(6) . . ?
C009 C00Y C017 114.6(6) . . ?
C009 C00Y C01W 108.4(6) . . ?
C017 C00Y C01W 110.8(6) . . ?
C009 C00Y H00Y 107.6 . . ?
C017 C00Y H00Y 107.6 . . ?
C01W C00Y H00Y 107.6 . . ?
C011 C00Z H00X 109.5 . . ?
C011 C00Z H00Z 109.5 . . ?
H00X C00Z H00Z 109.5 . . ?
C011 C00Z H 109.5 . . ?
H00X C00Z H 109.5 . . ?
H00Z C00Z H 109.5 . . ?
C00T C010 H01A 109.5 . . ?
C00T C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
C00T C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00R C011 C01S 111.2(6) . . ?
C00R C011 C00Z 115.0(5) . . ?
C01S C011 C00Z 109.1(6) . . ?
C00R C011 H011 107.0 . . ?
C01S C011 H011 107.0 . . ?
C00Z C011 H011 107.0 . . ?
C01T C012 H01D 109.5 . . ?
C01T C012 H01E 109.5 . . ?
H01D C012 H01E 109.5 . . ?
C01T C012 H01F 109.5 . . ?
H01D C012 H01F 109.5 . . ?
H01E C012 H01F 109.5 . . ?
C018 C013 C00R 120.8(6) . . ?
C018 C013 H013 119.6 . . ?
C00R C013 H013 119.6 . . ?
C01M C014 C009 120.4(6) . . ?
C01M C014 Tb02 73.6(4) . . ?
C009 C014 Tb02 77.4(4) . . ?
C01M C014 H014 119.8 . . ?
C009 C014 H014 119.8 . . ?
Tb02 C014 H014 120.2 . . ?
C00T C015 H01G 109.5 . . ?
C00T C015 H01H 109.5 . . ?
H01G C015 H01H 109.5 . . ?
C00T C015 H01I 109.5 . . ?
H01G C015 H01I 109.5 . . ?
H01H C015 H01I 109.5 . . ?
C01R C016 H01J 109.5 . . ?
C01R C016 H01K 109.5 . . ?
H01J C016 H01K 109.5 . . ?
C01R C016 H01L 109.5 . . ?
H01J C016 H01L 109.5 . . ?
H01K C016 H01L 109.5 . . ?
C00Y C017 H01M 109.5 . . ?
C00Y C017 H01N 109.5 . . ?
H01M C017 H01N 109.5 . . ?
C00Y C017 H01O 109.5 . . ?
H01M C017 H01O 109.5 . . ?
H01N C017 H01O 109.5 . . ?
C013 C018 C01G 120.3(6) . . ?
C013 C018 H018 119.8 . . ?
C01G C018 H018 119.8 . . ?
C01P C019 C01Q 121.3(7) . . ?
C01P C019 H019 119.3 . . ?
C01Q C019 H019 119.3 . . ?
C007 C01A H01P 109.5 . . ?
C007 C01A H01Q 109.5 . . ?
H01P C01A H01Q 109.5 . . ?
C007 C01A H01R 109.5 . . ?
H01P C01A H01R 109.5 . . ?
H01Q C01A H01R 109.5 . . ?
C00P C01B H01S 109.5 . . ?
C00P C01B H01T 109.5 . . ?
H01S C01B H01T 109.5 . . ?
C00P C01B H01U 109.5 . . ?
H01S C01B H01U 109.5 . . ?
H01T C01B H01U 109.5 . . ?
C01F C01C H01V 109.5 . . ?
C01F C01C H01W 109.5 . . ?
H01V C01C H01W 109.5 . . ?
C01F C01C H01X 109.5 . . ?
H01V C01C H01X 109.5 . . ?
H01W C01C H01X 109.5 . . ?
C00I C01D H01Y 109.5 . . ?
C00I C01D HA 109.5 . . ?
H01Y C01D HA 109.5 . . ?
C00I C01D HB 109.5 . . ?
H01Y C01D HB 109.5 . . ?
HA C01D HB 109.5 . . ?
C00W C01E C01X 118.1(6) . . ?
C00W C01E Tb01 76.7(4) . . ?
C01X C01E Tb01 77.7(4) . . ?
C00W C01E Tb02 70.0(4) . . ?
C01X C01E Tb02 66.8(3) . . ?
Tb01 C01E Tb02 108.8(3) . . ?
C00W C01E H01Z 124(6) . . ?
C01X C01E H01Z 115(6) . . ?
Tb01 C01E H01Z 133(6) . . ?
Tb02 C01E H01Z 118(6) . . ?
C00J C01F C01C 114.0(6) . . ?
C00J C01F C00K 112.1(5) . . ?
C01C C01F C00K 109.1(6) . . ?
C00J C01F H01 107.1 . . ?
C01C C01F H01 107.1 . . ?
C00K C01F H01 107.1 . . ?
C018 C01G C00J 120.9(6) . . ?
C018 C01G H1 119.5 . . ?
C00J C01G H1 119.5 . . ?
C00W C01H C01J 119.0(6) . . ?
C00W C01H Tb02 76.0(4) . . ?
C01J C01H Tb02 77.4(4) . . ?
C00W C01H Tb01 71.4(4) . . ?
C01J C01H Tb01 67.6(4) . . ?
Tb02 C01H Tb01 109.5(3) . . ?
C00W C01H H2 118(6) . . ?
C01J C01H H2 123(6) . . ?
Tb02 C01H H2 126(6) . . ?
Tb01 C01H H2 124(6) . . ?
C00I C01I H3 109.5 . . ?
C00I C01I HC 109.5 . . ?
H3 C01I HC 109.5 . . ?
C00I C01I HD 109.5 . . ?
H3 C01I HD 109.5 . . ?
HC C01I HD 109.5 . . ?
C01L C01J C01H 118.7(6) . . ?
C01L C01J Tb01 73.6(4) . . ?
C01H C01J Tb01 79.0(4) . . ?
C01L C01J Tb02 71.5(4) . . ?
C01H C01J Tb02 69.0(4) . . ?
Tb01 C01J Tb02 110.8(3) . . ?
C01L C01J H4 121(5) . . ?
C01H C01J H4 119(5) . . ?
Tb01 C01J H4 129(5) . . ?
Tb02 C01J H4 121(5) . . ?
C01V C01K C00G 114.2(6) . . ?
C01V C01K C00B 110.7(6) . . ?
C00G C01K C00B 109.3(6) . . ?
C01V C01K H5 107.5 . . ?
C00G C01K H5 107.5 . . ?
C00B C01K H5 107.5 . . ?
C01X C01L C01J 121.5(5) . . ?
C01X C01L Tb01 77.7(4) . . ?
C01J C01L Tb01 72.3(4) . . ?
C01X C01L Tb02 71.0(4) . . ?
C01J C01L Tb02 75.5(4) . . ?
Tb01 C01L Tb02 112.0(2) . . ?
C01X C01L H6 118(4) . . ?
C01J C01L H6 121(4) . . ?
Tb01 C01L H6 127(5) . . ?
Tb02 C01L H6 121(5) . . ?
C00Q C01M C014 119.9(6) . . ?
C00Q C01M Tb02 76.0(4) . . ?
C014 C01M Tb02 77.6(4) . . ?
C00Q C01M H7 120.0 . . ?
C014 C01M H7 120.0 . . ?
Tb02 C01M H7 117.2 . . ?
C01P C01N C00X 120.1(7) . . ?
C01P C01N H8 120.0 . . ?
C00X C01N H8 120.0 . . ?
C007 C01O H9 109.5 . . ?
C007 C01O HE 109.5 . . ?
H9 C01O HE 109.5 . . ?
C007 C01O HF 109.5 . . ?
H9 C01O HF 109.5 . . ?
HE C01O HF 109.5 . . ?
C019 C01P C01N 120.7(6) . . ?
C019 C01P H10 119.6 . . ?
C01N C01P H10 119.6 . . ?
C019 C01Q C00V 117.8(6) . . ?
C019 C01Q C00I 120.7(6) . . ?
C00V C01Q C00I 121.5(6) . . ?
C00U C01R C00N 108.3(6) . . ?
C00U C01R C016 107.8(6) . . ?
C00N C01R C016 107.6(5) . . ?
C00U C01R C00O 107.8(5) . . ?
C00N C01R C00O 107.9(5) . . ?
C016 C01R C00O 117.1(5) . . ?
C011 C01S H11 109.5 . . ?
C011 C01S HG 109.5 . . ?
H11 C01S HG 109.5 . . ?
C011 C01S HH 109.5 . . ?
H11 C01S HH 109.5 . . ?
HG C01S HH 109.5 . . ?
C00C C01T C01U 113.9(6) . . ?
C00C C01T C012 108.4(6) . . ?
C01U C01T C012 110.1(6) . . ?
C00C C01T H12 108.1 . . ?
C01U C01T H12 108.1 . . ?
C012 C01T H12 108.1 . . ?
C01T C01U H13 109.5 . . ?
C01T C01U HI 109.5 . . ?
H13 C01U HI 109.5 . . ?
C01T C01U HJ 109.5 . . ?
H13 C01U HJ 109.5 . . ?
HI C01U HJ 109.5 . . ?
C01K C01V H14 109.5 . . ?
C01K C01V HK 109.5 . . ?
H14 C01V HK 109.5 . . ?
C01K C01V HL 109.5 . . ?
H14 C01V HL 109.5 . . ?
HK C01V HL 109.5 . . ?
C00Y C01W H15 109.5 . . ?
C00Y C01W HM 109.5 . . ?
H15 C01W HM 109.5 . . ?
C00Y C01W HN 109.5 . . ?
H15 C01W HN 109.5 . . ?
HM C01W HN 109.5 . . ?
C01L C01X C01E 118.7(6) . . ?
C01L C01X Tb02 75.5(4) . . ?
C01E C01X Tb02 79.9(4) . . ?
C01L C01X Tb01 69.4(4) . . ?
C01E C01X Tb01 68.4(3) . . ?
Tb02 C01X Tb01 110.4(2) . . ?
C01L C01X H16 117(5) . . ?
C01E C01X H16 119(5) . . ?
Tb02 C01X H16 137(5) . . ?
Tb01 C01X H16 112(5) . . ?
C00P C01Y H17 109.5 . . ?
C00P C01Y HO 109.5 . . ?
H17 C01Y HO 109.5 . . ?
C00P C01Y HP 109.5 . . ?
H17 C01Y HP 109.5 . . ?
HO C01Y HP 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C00R C004 N006 C00O -106.0(7) . . . . ?
C00J C004 N006 C00O 83.5(8) . . . . ?
C00R C004 N006 Tb02 74.5(5) . . . . ?
C00J C004 N006 Tb02 -96.1(5) . . . . ?
C00M N008 C00A C00G -87.4(7) . . . . ?
C00M N008 C00A C00C 92.7(7) . . . . ?
C00M N008 C00A Tb01 2.3(7) . . . . ?
N008 C00A C00C C00E -175.6(5) . . . . ?
C00G C00A C00C C00E 4.5(9) . . . . ?
Tb01 C00A C00C C00E -60.8(5) . . . . ?
N008 C00A C00C C01T 4.2(9) . . . . ?
C00G C00A C00C C01T -175.7(6) . . . . ?
Tb01 C00A C00C C01T 119.0(5) . . . . ?
N008 C00A C00C Tb01 -114.8(5) . . . . ?
C00G C00A C00C Tb01 65.3(5) . . . . ?
C00A C00C C00E C00L -1.1(9) . . . . ?
C01T C00C C00E C00L 179.1(6) . . . . ?
Tb01 C00C C00E C00L -62.3(6) . . . . ?
C00A C00C C00E Tb01 61.2(5) . . . . ?
C01T C00C C00E Tb01 -118.6(6) . . . . ?
C00L C00F C00G C00A 1.5(9) . . . . ?
Tb01 C00F C00G C00A -61.4(6) . . . . ?
C00L C00F C00G C01K -177.7(6) . . . . ?
Tb01 C00F C00G C01K 119.4(6) . . . . ?
C00L C00F C00G Tb01 62.9(6) . . . . ?
N008 C00A C00G C00F 175.3(6) . . . . ?
C00C C00A C00G C00F -4.8(9) . . . . ?
Tb01 C00A C00G C00F 60.9(6) . . . . ?
N008 C00A C00G C01K -5.4(9) . . . . ?
C00C C00A C00G C01K 174.5(5) . . . . ?
Tb01 C00A C00G C01K -119.8(5) . . . . ?
N008 C00A C00G Tb01 114.4(5) . . . . ?
C00C C00A C00G Tb01 -65.7(5) . . . . ?
C00O N003 C00H C009 -85.4(7) . . . . ?
C00O N003 C00H C00S 94.8(7) . . . . ?
C00O N003 C00H Tb02 6.1(7) . . . . ?
C014 C009 C00H N003 174.3(5) . . . . ?
C00Y C009 C00H N003 -7.0(9) . . . . ?
Tb02 C009 C00H N003 114.4(5) . . . . ?
C014 C009 C00H C00S -5.8(9) . . . . ?
C00Y C009 C00H C00S 172.8(5) . . . . ?
Tb02 C009 C00H C00S -65.8(5) . . . . ?
C014 C009 C00H Tb02 60.0(5) . . . . ?
C00Y C009 C00H Tb02 -121.4(5) . . . . ?
C00R C004 C00J C01G 0.1(9) . . . . ?
N006 C004 C00J C01G 170.5(6) . . . . ?
C00R C004 C00J C01F 179.5(6) . . . . ?
N006 C004 C00J C01F -10.1(9) . . . . ?
C00C C00E C00L C00F -2.1(10) . . . . ?
Tb01 C00E C00L C00F -66.4(6) . . . . ?
C00C C00E C00L Tb01 64.3(6) . . . . ?
C00G C00F C00L C00E 1.9(10) . . . . ?
Tb01 C00F C00L C00E 66.6(6) . . . . ?
C00G C00F C00L Tb01 -64.8(6) . . . . ?
C00A N008 C00M N005 -1.5(8) . . . . ?
C00A N008 C00M C007 178.3(6) . . . . ?
C00V N005 C00M N008 178.9(6) . . . . ?
Tb01 N005 C00M N008 -0.3(9) . . . . ?
C00V N005 C00M C007 -0.9(10) . . . . ?
Tb01 N005 C00M C007 179.9(5) . . . . ?
C01O C007 C00M N008 62.7(7) . . . . ?
C01A C007 C00M N008 -53.4(7) . . . . ?
C00D C007 C00M N008 -174.8(6) . . . . ?
C01O C007 C00M N005 -117.4(7) . . . . ?
C01A C007 C00M N005 126.4(7) . . . . ?
C00D C007 C00M N005 5.1(10) . . . . ?
C00H N003 C00O N006 -3.3(9) . . . . ?
C00H N003 C00O C01R 176.0(5) . . . . ?
C004 N006 C00O N003 178.5(6) . . . . ?
Tb02 N006 C00O N003 -2.0(9) . . . . ?
C004 N006 C00O C01R -0.6(10) . . . . ?
Tb02 N006 C00O C01R 178.8(5) . . . . ?
C00J C004 C00R C013 0.5(9) . . . . ?
N006 C004 C00R C013 -170.1(5) . . . . ?
C00J C004 C00R C011 -179.0(6) . . . . ?
N006 C004 C00R C011 10.4(9) . . . . ?
C01M C00Q C00S C00H 0.4(9) . . . . ?
Tb02 C00Q C00S C00H 62.9(5) . . . . ?
C01M C00Q C00S C00T 180.0(6) . . . . ?
Tb02 C00Q C00S C00T -117.5(6) . . . . ?
C01M C00Q C00S Tb02 -62.6(6) . . . . ?
N003 C00H C00S C00Q -176.0(5) . . . . ?
C009 C00H C00S C00Q 4.2(9) . . . . ?
Tb02 C00H C00S C00Q -63.0(5) . . . . ?
N003 C00H C00S C00T 4.4(9) . . . . ?
C009 C00H C00S C00T -175.4(6) . . . . ?
Tb02 C00H C00S C00T 117.4(5) . . . . ?
N003 C00H C00S Tb02 -113.0(5) . . . . ?
C009 C00H C00S Tb02 67.2(5) . . . . ?
C00Q C00S C00T C015 15.6(9) . . . . ?
C00H C00S C00T C015 -164.8(6) . . . . ?
Tb02 C00S C00T C015 -75.5(7) . . . . ?
C00Q C00S C00T C010 -107.7(7) . . . . ?
C00H C00S C00T C010 71.8(8) . . . . ?
Tb02 C00S C00T C010 161.1(4) . . . . ?
C00M N005 C00V C00X 83.4(8) . . . . ?
Tb01 N005 C00V C00X -97.2(5) . . . . ?
C00M N005 C00V C01Q -105.7(7) . . . . ?
Tb01 N005 C00V C01Q 73.7(5) . . . . ?
C01Q C00V C00X C01N 1.1(9) . . . . ?
N005 C00V C00X C01N 171.7(6) . . . . ?
C01Q C00V C00X C00P 179.2(6) . . . . ?
N005 C00V C00X C00P -10.2(9) . . . . ?
C01Y C00P C00X C01N 30.5(9) . . . . ?
C01B C00P C00X C01N -95.5(7) . . . . ?
C01Y C00P C00X C00V -147.6(6) . . . . ?
C01B C00P C00X C00V 86.4(7) . . . . ?
C014 C009 C00Y C017 -21.0(9) . . . . ?
C00H C009 C00Y C017 160.4(6) . . . . ?
Tb02 C009 C00Y C017 71.2(7) . . . . ?
C014 C009 C00Y C01W 103.3(7) . . . . ?
C00H C009 C00Y C01W -75.3(8) . . . . ?
Tb02 C009 C00Y C01W -164.5(5) . . . . ?
C004 C00R C011 C01S 89.2(7) . . . . ?
C013 C00R C011 C01S -90.3(7) . . . . ?
C004 C00R C011 C00Z -146.1(6) . . . . ?
C013 C00R C011 C00Z 34.4(8) . . . . ?
C004 C00R C013 C018 -0.5(9) . . . . ?
C011 C00R C013 C018 179.0(6) . . . . ?
C00H C009 C014 C01M 3.0(9) . . . . ?
C00Y C009 C014 C01M -175.7(6) . . . . ?
Tb02 C009 C014 C01M 62.2(6) . . . . ?
C00H C009 C014 Tb02 -59.2(5) . . . . ?
C00Y C009 C014 Tb02 122.1(6) . . . . ?
C00R C013 C018 C01G 0.0(10) . . . . ?
C01H C00W C01E C01X -9.8(11) . . . . ?
Tb02 C00W C01E C01X 47.9(5) . . . . ?
Tb01 C00W C01E C01X -68.1(5) . . . . ?
C01H C00W C01E Tb01 58.3(7) . . . . ?
Tb02 C00W C01E Tb01 115.98(18) . . . . ?
C01H C00W C01E Tb02 -57.7(6) . . . . ?
Tb01 C00W C01E Tb02 -115.98(18) . . . . ?
C01G C00J C01F C01C 38.2(8) . . . . ?
C004 C00J C01F C01C -141.1(6) . . . . ?
C01G C00J C01F C00K -86.4(7) . . . . ?
C004 C00J C01F C00K 94.2(7) . . . . ?
C013 C018 C01G C00J 0.6(10) . . . . ?
C004 C00J C01G C018 -0.7(9) . . . . ?
C01F C00J C01G C018 179.9(6) . . . . ?
C01E C00W C01H C01J -5.5(11) . . . . ?
Tb02 C00W C01H C01J -66.7(5) . . . . ?
Tb01 C00W C01H C01J 49.8(5) . . . . ?
C01E C00W C01H Tb02 61.2(7) . . . . ?
Tb01 C00W C01H Tb02 116.5(2) . . . . ?
C01E C00W C01H Tb01 -55.3(7) . . . . ?
Tb02 C00W C01H Tb01 -116.5(2) . . . . ?
C00W C01H C01J C01L 12.7(9) . . . . ?
Tb02 C01H C01J C01L -53.3(6) . . . . ?
Tb01 C01H C01J C01L 64.3(5) . . . . ?
C00W C01H C01J Tb01 -51.6(6) . . . . ?
Tb02 C01H C01J Tb01 -117.5(2) . . . . ?
C00W C01H C01J Tb02 66.0(6) . . . . ?
Tb01 C01H C01J Tb02 117.5(2) . . . . ?
C00F C00G C01K C01V -20.0(9) . . . . ?
C00A C00G C01K C01V 160.8(6) . . . . ?
Tb01 C00G C01K C01V 71.1(7) . . . . ?
C00F C00G C01K C00B 104.5(7) . . . . ?
C00A C00G C01K C00B -74.7(8) . . . . ?
Tb01 C00G C01K C00B -164.3(5) . . . . ?
C01H C01J C01L C01X -4.4(10) . . . . ?
Tb01 C01J C01L C01X 62.8(6) . . . . ?
Tb02 C01J C01L C01X -56.5(6) . . . . ?
C01H C01J C01L Tb01 -67.2(5) . . . . ?
Tb02 C01J C01L Tb01 -119.27(19) . . . . ?
C01H C01J C01L Tb02 52.1(5) . . . . ?
Tb01 C01J C01L Tb02 119.27(19) . . . . ?
C00S C00Q C01M C014 -3.2(10) . . . . ?
Tb02 C00Q C01M C014 -66.5(6) . . . . ?
C00S C00Q C01M Tb02 63.3(6) . . . . ?
C009 C014 C01M C00Q 1.5(10) . . . . ?
Tb02 C014 C01M C00Q 65.6(6) . . . . ?
C009 C014 C01M Tb02 -64.1(6) . . . . ?
C00V C00X C01N C01P -0.5(10) . . . . ?
C00P C00X C01N C01P -178.6(6) . . . . ?
C01Q C019 C01P C01N 0.8(10) . . . . ?
C00X C01N C01P C019 -0.5(10) . . . . ?
C01P C019 C01Q C00V -0.2(9) . . . . ?
C01P C019 C01Q C00I 179.7(6) . . . . ?
C00X C00V C01Q C019 -0.7(9) . . . . ?
N005 C00V C01Q C019 -171.6(5) . . . . ?
C00X C00V C01Q C00I 179.4(6) . . . . ?
N005 C00V C01Q C00I 8.5(9) . . . . ?
C01I C00I C01Q C019 30.5(9) . . . . ?
C01D C00I C01Q C019 -94.0(7) . . . . ?
C01I C00I C01Q C00V -149.6(6) . . . . ?
C01D C00I C01Q C00V 85.9(7) . . . . ?
N003 C00O C01R C00U 62.9(7) . . . . ?
N006 C00O C01R C00U -117.9(7) . . . . ?
N003 C00O C01R C00N -53.9(7) . . . . ?
N006 C00O C01R C00N 125.3(7) . . . . ?
N003 C00O C01R C016 -175.5(6) . . . . ?
N006 C00O C01R C016 3.7(10) . . . . ?
C00E C00C C01T C01U 16.3(9) . . . . ?
C00A C00C C01T C01U -163.5(6) . . . . ?
Tb01 C00C C01T C01U -74.0(7) . . . . ?
C00E C00C C01T C012 -106.7(7) . . . . ?
C00A C00C C01T C012 73.6(7) . . . . ?
Tb01 C00C C01T C012 163.1(4) . . . . ?
C01J C01L C01X C01E -11.0(10) . . . . ?
Tb01 C01L C01X C01E 49.2(5) . . . . ?
Tb02 C01L C01X C01E -69.6(5) . . . . ?
C01J C01L C01X Tb02 58.7(6) . . . . ?
Tb01 C01L C01X Tb02 118.76(18) . . . . ?
C01J C01L C01X Tb01 -60.1(6) . . . . ?
Tb02 C01L C01X Tb01 -118.76(19) . . . . ?
C00W C01E C01X C01L 17.9(9) . . . . ?
Tb01 C01E C01X C01L -49.6(5) . . . . ?
Tb02 C01E C01X C01L 67.2(5) . . . . ?
C00W C01E C01X Tb02 -49.4(6) . . . . ?
Tb01 C01E C01X Tb02 -116.8(2) . . . . ?
C00W C01E C01X Tb01 67.5(6) . . . . ?
Tb02 C01E C01X Tb01 116.8(2) . . . . ?

_refine_diff_density_max         1.219
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_arepw2045
_database_code_depnum_ccdc_archive 'CCDC 2370379'
loop_
_audit_author_name
_audit_author_address
'Peng-Bo JIn'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2024-07-13 deposited with the CCDC.	2024-12-24 downloaded from the CCDC.
;
_audit_creation_date             2023-12-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.17(C58 H86 Cl Dy N4)'
_chemical_formula_sum            'C10.09 H14.96 Cl0.17 Dy0.17 N0.70'
_chemical_formula_weight         180.39
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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'

_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        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.9612(13)
_cell_length_b                   10.5893(4)
_cell_length_c                   22.5423(13)
_cell_angle_alpha                90
_cell_angle_beta                 112.235(6)
_cell_angle_gamma                90
_cell_volume                     5294.4(5)
_cell_formula_units_Z            23
_cell_measurement_reflns_used    5061
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      28.8150
_cell_measurement_theta_min      3.6210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.502
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2180
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0910
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11961
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.164
_diffrn_reflns_theta_min         3.361
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00  87.00   1.00    4.28    --   20.18  57.00-120.00   55
  2  ω     15.00  89.00   1.00    4.28    --   20.18  57.00 -60.00   74
  3  ω     18.00  85.00   1.00    4.28    --   20.18  57.00-180.00   67
  4  ω     24.00  63.00   1.00    4.28    --   20.18 -99.00   0.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0299867000
_diffrn_orient_matrix_UB_12      -0.0044813000
_diffrn_orient_matrix_UB_13      0.0013466000
_diffrn_orient_matrix_UB_21      0.0109128000
_diffrn_orient_matrix_UB_22      -0.0009301000
_diffrn_orient_matrix_UB_23      0.0339949000
_diffrn_orient_matrix_UB_31      -0.0021237000
_diffrn_orient_matrix_UB_32      -0.0667802000
_diffrn_orient_matrix_UB_33      -0.0005300000
_diffrn_oxdiff_digest_frames     
;
0176bb3acccc1dc72077f965210714024000028b912
;
_diffrn_oxdiff_digest_hkl        
;
01a466f1666b994e0c4f8d4378a403ee277996
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5280
_reflns_number_total             6138
_reflns_odcompleteness_completeness 99.63
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.085
_refine_diff_density_min         -1.551
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         6138
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.015
_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)+(0.0511P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1165
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C007(H007), C00A(H00A), C00I(H00I), C00L(H00L)
1.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00F(H00F), C00G(H00G), C00N(H00P), C00O(H00Q), C00S(H00Z)
1.c Idealised Me refined as rotating group:
 C00H(H00B,H00C,H00E), C00J(H00H,H00J,H00K), C00M(H00M,H00N,H00O), C00P(H00R,
 H00S,H00T), C00Q(H00U,H00V,H00W), C00R(H00X,H00Y,H), C00T(H00,HA,HB),
 C00U(H0AA,HC,HD), C00V(H1AA,HE,HF), C00W(H2AA,HG,HH), C00X(H3AA,HI,HJ)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Dy01 Dy 0.5000 0.59564(2) 0.2500 0.01468(10) Uani 1 2 d S T P . .
Cl02 Cl 0.5000 0.35723(13) 0.2500 0.0233(3) Uani 1 2 d S T P . .
N003 N 0.60182(15) 0.6127(3) 0.32450(15) 0.0140(7) Uani 1 1 d . . . . .
N004 N 0.57480(14) 0.7064(3) 0.22930(14) 0.0155(7) Uani 1 1 d . . . . .
C005 C 0.62163(18) 0.6718(3) 0.28386(17) 0.0153(8) Uani 1 1 d . . . . .
C006 C 0.63610(18) 0.5740(4) 0.38920(18) 0.0150(8) Uani 1 1 d . . . . .
C007 C 0.57220(19) 0.5117(4) 0.13837(19) 0.0195(9) Uani 1 1 d . . . . .
H007 H 0.5844 0.4997 0.1856 0.023 Uiso 1 1 calc R . . . .
C008 C 0.66228(17) 0.4536(4) 0.40406(18) 0.0162(8) Uani 1 1 d . . . . .
C009 C 0.57903(18) 0.7439(4) 0.17004(17) 0.0160(8) Uani 1 1 d . . . . .
C00A C 0.60546(19) 0.7830(4) 0.42672(19) 0.0192(8) Uani 1 1 d . . . . .
H00A H 0.5728 0.7787 0.3831 0.023 Uiso 1 1 calc R . . . .
C00B C 0.58027(18) 0.6499(4) 0.12623(19) 0.0176(8) Uani 1 1 d . . . . .
C00C C 0.63842(17) 0.6567(4) 0.43929(18) 0.0167(8) Uani 1 1 d . . . . .
C00D C 0.69442(19) 0.4227(4) 0.4683(2) 0.0210(9) Uani 1 1 d . . . . .
H00D H 0.7129 0.3420 0.4786 0.025 Uiso 1 1 calc R . . . .
C00E C 0.57673(19) 0.8719(4) 0.15263(19) 0.0184(8) Uani 1 1 d . . . . .
C00F C 0.70007(19) 0.5065(4) 0.51720(19) 0.0217(9) Uani 1 1 d . . . . .
H00F H 0.7231 0.4848 0.5605 0.026 Uiso 1 1 calc R . . . .
C00G C 0.67177(19) 0.6221(4) 0.50219(19) 0.0198(9) Uani 1 1 d . . . . .
H00G H 0.6752 0.6796 0.5357 0.024 Uiso 1 1 calc R . . . .
C00H C 0.5052(2) 0.4772(4) 0.1059(2) 0.0269(10) Uani 1 1 d . . . . .
H00B H 0.4811 0.5354 0.1203 0.040 Uiso 1 1 calc GR . . . .
H00C H 0.4990 0.3906 0.1174 0.040 Uiso 1 1 calc GR . . . .
H00E H 0.4928 0.4836 0.0593 0.040 Uiso 1 1 calc GR . . . .
C00I C 0.56836(19) 0.9770(4) 0.1949(2) 0.0214(9) Uani 1 1 d . . . . .
H00I H 0.5813 0.9439 0.2396 0.026 Uiso 1 1 calc R . . . .
C00J C 0.73490(18) 0.6715(4) 0.36249(18) 0.0212(9) Uani 1 1 d . . . . .
H00H H 0.7245 0.7253 0.3922 0.032 Uiso 1 1 calc GR . . . .
H00J H 0.7755 0.6927 0.3649 0.032 Uiso 1 1 calc GR . . . .
H00K H 0.7338 0.5827 0.3742 0.032 Uiso 1 1 calc GR . . . .
C00K C 0.68912(18) 0.6932(4) 0.29350(18) 0.0189(8) Uani 1 1 d . . . . .
C00L C 0.65719(19) 0.3519(4) 0.35452(19) 0.0200(9) Uani 1 1 d . . . . .
H00L H 0.6321 0.3855 0.3111 0.024 Uiso 1 1 calc R . . . .
C00M C 0.6101(2) 0.4216(4) 0.1153(2) 0.0291(11) Uani 1 1 d . . . . .
H00M H 0.5929 0.4173 0.0684 0.044 Uiso 1 1 calc GR . . . .
H00N H 0.6098 0.3371 0.1330 0.044 Uiso 1 1 calc GR . . . .
H00O H 0.6516 0.4528 0.1298 0.044 Uiso 1 1 calc GR . . . .
C00N C 0.5808(2) 0.9031(4) 0.0943(2) 0.0243(10) Uani 1 1 d . . . . .
H00P H 0.5800 0.9895 0.0827 0.029 Uiso 1 1 calc R . . . .
C00O C 0.58511(19) 0.6862(4) 0.06873(19) 0.0232(9) Uani 1 1 d . . . . .
H00Q H 0.5877 0.6230 0.0400 0.028 Uiso 1 1 calc R . . . .
C00P C 0.7051(2) 0.6018(4) 0.2497(2) 0.0248(10) Uani 1 1 d . . . . .
H00R H 0.6935 0.5159 0.2564 0.037 Uiso 1 1 calc GR . . . .
H00S H 0.7486 0.6048 0.2598 0.037 Uiso 1 1 calc GR . . . .
H00T H 0.6834 0.6263 0.2049 0.037 Uiso 1 1 calc GR . . . .
C00Q C 0.5757(2) 0.8107(4) 0.4744(2) 0.0284(10) Uani 1 1 d . . . . .
H00U H 0.5507 0.7386 0.4761 0.043 Uiso 1 1 calc GR . . . .
H00V H 0.5504 0.8862 0.4608 0.043 Uiso 1 1 calc GR . . . .
H00W H 0.6069 0.8250 0.5170 0.043 Uiso 1 1 calc GR . . . .
C00R C 0.6062(3) 1.0948(4) 0.1962(3) 0.0376(13) Uani 1 1 d . . . . .
H00X H 0.6490 1.0716 0.2118 0.056 Uiso 1 1 calc GR . . . .
H00Y H 0.6000 1.1582 0.2248 0.056 Uiso 1 1 calc GR . . . .
H H 0.5939 1.1297 0.1528 0.056 Uiso 1 1 calc GR . . . .
C00S C 0.5861(2) 0.8117(4) 0.05288(19) 0.0275(10) Uani 1 1 d . . . . .
H00Z H 0.5904 0.8350 0.0141 0.033 Uiso 1 1 calc R . . . .
C00T C 0.7184(2) 0.3121(4) 0.3543(2) 0.0292(11) Uani 1 1 d . . . . .
H00 H 0.7389 0.3858 0.3458 0.044 Uiso 1 1 calc GR . . . .
HA H 0.7125 0.2485 0.3209 0.044 Uiso 1 1 calc GR . . . .
HB H 0.7430 0.2762 0.3961 0.044 Uiso 1 1 calc GR . . . .
C00U C 0.7002(2) 0.8283(4) 0.2764(2) 0.0288(10) Uani 1 1 d . . . . .
H0AA H 0.6780 0.8425 0.2305 0.043 Uiso 1 1 calc GR . . . .
HC H 0.7434 0.8408 0.2868 0.043 Uiso 1 1 calc GR . . . .
HD H 0.6862 0.8881 0.3010 0.043 Uiso 1 1 calc GR . . . .
C00V C 0.5021(2) 1.0143(4) 0.1725(2) 0.0385(13) Uani 1 1 d . . . . .
H1AA H 0.4867 1.0338 0.1266 0.058 Uiso 1 1 calc GR . . . .
HE H 0.4981 1.0888 0.1964 0.058 Uiso 1 1 calc GR . . . .
HF H 0.4790 0.9442 0.1802 0.058 Uiso 1 1 calc GR . . . .
C00W C 0.6470(2) 0.8912(4) 0.4264(3) 0.0387(13) Uani 1 1 d . . . . .
H2AA H 0.6817 0.8929 0.4672 0.058 Uiso 1 1 calc GR . . . .
HG H 0.6250 0.9712 0.4204 0.058 Uiso 1 1 calc GR . . . .
HH H 0.6611 0.8792 0.3912 0.058 Uiso 1 1 calc GR . . . .
C00X C 0.6258(2) 0.2351(4) 0.3677(2) 0.0266(10) Uani 1 1 d . . . . .
H3AA H 0.6503 0.2003 0.4098 0.040 Uiso 1 1 calc GR . . . .
HI H 0.6209 0.1713 0.3346 0.040 Uiso 1 1 calc GR . . . .
HJ H 0.5861 0.2591 0.3671 0.040 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
Dy01 Cl02 2.5246(14) . ?
Dy01 N003 2.388(3) . ?
Dy01 N003 2.388(3) 2_655 ?
Dy01 N004 2.332(3) . ?
Dy01 N004 2.332(3) 2_655 ?
Dy01 C005 2.836(4) . ?
Dy01 C005 2.836(4) 2_655 ?
N003 C005 1.337(5) . ?
N003 C006 1.436(5) . ?
N004 C005 1.364(5) . ?
N004 C009 1.434(5) . ?
C005 C00K 1.564(6) . ?
C006 C008 1.404(5) . ?
C006 C00C 1.413(5) . ?
C007 H007 1.0000 . ?
C007 C00B 1.515(5) . ?
C007 C00H 1.534(6) . ?
C007 C00M 1.537(6) . ?
C008 C00D 1.397(5) . ?
C008 C00L 1.523(5) . ?
C009 C00B 1.410(5) . ?
C009 C00E 1.406(5) . ?
C00A H00A 1.0000 . ?
C00A C00C 1.524(5) . ?
C00A C00Q 1.527(6) . ?
C00A C00W 1.520(6) . ?
C00B C00O 1.398(6) . ?
C00C C00G 1.388(5) . ?
C00D H00D 0.9500 . ?
C00D C00F 1.382(6) . ?
C00E C00I 1.526(6) . ?
C00E C00N 1.394(6) . ?
C00F H00F 0.9500 . ?
C00F C00G 1.378(6) . ?
C00G H00G 0.9500 . ?
C00H H00B 0.9800 . ?
C00H H00C 0.9800 . ?
C00H H00E 0.9800 . ?
C00I H00I 1.0000 . ?
C00I C00R 1.536(6) . ?
C00I C00V 1.524(6) . ?
C00J H00H 0.9800 . ?
C00J H00J 0.9800 . ?
C00J H00K 0.9800 . ?
C00J C00K 1.544(5) . ?
C00K C00P 1.531(6) . ?
C00K C00U 1.531(5) . ?
C00L H00L 1.0000 . ?
C00L C00T 1.527(6) . ?
C00L C00X 1.535(6) . ?
C00M H00M 0.9800 . ?
C00M H00N 0.9800 . ?
C00M H00O 0.9800 . ?
C00N H00P 0.9500 . ?
C00N C00S 1.384(6) . ?
C00O H00Q 0.9500 . ?
C00O C00S 1.379(6) . ?
C00P H00R 0.9800 . ?
C00P H00S 0.9800 . ?
C00P H00T 0.9800 . ?
C00Q H00U 0.9800 . ?
C00Q H00V 0.9800 . ?
C00Q H00W 0.9800 . ?
C00R H00X 0.9800 . ?
C00R H00Y 0.9800 . ?
C00R H 0.9800 . ?
C00S H00Z 0.9500 . ?
C00T H00 0.9800 . ?
C00T HA 0.9800 . ?
C00T HB 0.9800 . ?
C00U H0AA 0.9800 . ?
C00U HC 0.9800 . ?
C00U HD 0.9800 . ?
C00V H1AA 0.9800 . ?
C00V HE 0.9800 . ?
C00V HF 0.9800 . ?
C00W H2AA 0.9800 . ?
C00W HG 0.9800 . ?
C00W HH 0.9800 . ?
C00X H3AA 0.9800 . ?
C00X HI 0.9800 . ?
C00X HJ 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl02 Dy01 C005 106.53(7) . 2_655 ?
Cl02 Dy01 C005 106.53(7) . . ?
N003 Dy01 Cl02 94.34(7) 2_655 . ?
N003 Dy01 Cl02 94.34(7) . . ?
N003 Dy01 N003 171.31(14) . 2_655 ?
N003 Dy01 C005 28.00(11) 2_655 2_655 ?
N003 Dy01 C005 28.00(11) . . ?
N003 Dy01 C005 147.13(11) 2_655 . ?
N003 Dy01 C005 147.13(11) . 2_655 ?
N004 Dy01 Cl02 120.19(8) 2_655 . ?
N004 Dy01 Cl02 120.19(8) . . ?
N004 Dy01 N003 56.27(10) . . ?
N004 Dy01 N003 118.63(11) . 2_655 ?
N004 Dy01 N003 56.27(10) 2_655 2_655 ?
N004 Dy01 N003 118.63(11) 2_655 . ?
N004 Dy01 N004 119.62(16) 2_655 . ?
N004 Dy01 C005 28.53(10) . . ?
N004 Dy01 C005 126.32(10) . 2_655 ?
N004 Dy01 C005 126.32(10) 2_655 . ?
N004 Dy01 C005 28.53(10) 2_655 2_655 ?
C005 Dy01 C005 146.94(15) 2_655 . ?
C005 N003 Dy01 95.0(2) . . ?
C005 N003 C006 127.9(3) . . ?
C006 N003 Dy01 137.0(3) . . ?
C005 N004 Dy01 96.7(2) . . ?
C005 N004 C009 126.2(3) . . ?
C009 N004 Dy01 131.0(2) . . ?
N003 C005 Dy01 57.0(2) . . ?
N003 C005 N004 111.0(4) . . ?
N003 C005 C00K 126.1(3) . . ?
N004 C005 Dy01 54.7(2) . . ?
N004 C005 C00K 122.8(3) . . ?
C00K C005 Dy01 168.9(2) . . ?
C008 C006 N003 122.2(3) . . ?
C008 C006 C00C 119.5(3) . . ?
C00C C006 N003 118.0(3) . . ?
C00B C007 H007 108.0 . . ?
C00B C007 C00H 109.0(3) . . ?
C00B C007 C00M 114.0(4) . . ?
C00H C007 H007 108.0 . . ?
C00H C007 C00M 109.6(3) . . ?
C00M C007 H007 108.0 . . ?
C006 C008 C00L 124.2(3) . . ?
C00D C008 C006 118.7(4) . . ?
C00D C008 C00L 117.0(3) . . ?
C00B C009 N004 119.0(3) . . ?
C00E C009 N004 121.2(3) . . ?
C00E C009 C00B 119.6(4) . . ?
C00C C00A H00A 107.5 . . ?
C00C C00A C00Q 112.6(3) . . ?
C00Q C00A H00A 107.5 . . ?
C00W C00A H00A 107.5 . . ?
C00W C00A C00C 111.6(4) . . ?
C00W C00A C00Q 109.9(4) . . ?
C009 C00B C007 121.2(4) . . ?
C00O C00B C007 119.6(4) . . ?
C00O C00B C009 119.1(4) . . ?
C006 C00C C00A 122.3(3) . . ?
C00G C00C C006 119.1(4) . . ?
C00G C00C C00A 118.6(4) . . ?
C008 C00D H00D 119.1 . . ?
C00F C00D C008 121.7(4) . . ?
C00F C00D H00D 119.1 . . ?
C009 C00E C00I 122.0(4) . . ?
C00N C00E C009 118.8(4) . . ?
C00N C00E C00I 119.2(4) . . ?
C00D C00F H00F 120.5 . . ?
C00G C00F C00D 118.9(4) . . ?
C00G C00F H00F 120.5 . . ?
C00C C00G H00G 119.2 . . ?
C00F C00G C00C 121.6(4) . . ?
C00F C00G H00G 119.2 . . ?
C007 C00H H00B 109.5 . . ?
C007 C00H H00C 109.5 . . ?
C007 C00H H00E 109.5 . . ?
H00B C00H H00C 109.5 . . ?
H00B C00H H00E 109.5 . . ?
H00C C00H H00E 109.5 . . ?
C00E C00I H00I 108.1 . . ?
C00E C00I C00R 112.8(4) . . ?
C00R C00I H00I 108.1 . . ?
C00V C00I C00E 110.4(3) . . ?
C00V C00I H00I 108.1 . . ?
C00V C00I C00R 109.3(4) . . ?
H00H C00J H00J 109.5 . . ?
H00H C00J H00K 109.5 . . ?
H00J C00J H00K 109.5 . . ?
C00K C00J H00H 109.5 . . ?
C00K C00J H00J 109.5 . . ?
C00K C00J H00K 109.5 . . ?
C00J C00K C005 114.9(3) . . ?
C00P C00K C005 108.5(3) . . ?
C00P C00K C00J 107.5(3) . . ?
C00U C00K C005 111.6(3) . . ?
C00U C00K C00J 105.6(3) . . ?
C00U C00K C00P 108.6(4) . . ?
C008 C00L H00L 108.5 . . ?
C008 C00L C00T 112.8(3) . . ?
C008 C00L C00X 109.7(4) . . ?
C00T C00L H00L 108.5 . . ?
C00T C00L C00X 108.6(3) . . ?
C00X C00L H00L 108.5 . . ?
C007 C00M H00M 109.5 . . ?
C007 C00M H00N 109.5 . . ?
C007 C00M H00O 109.5 . . ?
H00M C00M H00N 109.5 . . ?
H00M C00M H00O 109.5 . . ?
H00N C00M H00O 109.5 . . ?
C00E C00N H00P 119.1 . . ?
C00S C00N C00E 121.9(4) . . ?
C00S C00N H00P 119.1 . . ?
C00B C00O H00Q 119.3 . . ?
C00S C00O C00B 121.4(4) . . ?
C00S C00O H00Q 119.3 . . ?
C00K C00P H00R 109.5 . . ?
C00K C00P H00S 109.5 . . ?
C00K C00P H00T 109.5 . . ?
H00R C00P H00S 109.5 . . ?
H00R C00P H00T 109.5 . . ?
H00S C00P H00T 109.5 . . ?
C00A C00Q H00U 109.5 . . ?
C00A C00Q H00V 109.5 . . ?
C00A C00Q H00W 109.5 . . ?
H00U C00Q H00V 109.5 . . ?
H00U C00Q H00W 109.5 . . ?
H00V C00Q H00W 109.5 . . ?
C00I C00R H00X 109.5 . . ?
C00I C00R H00Y 109.5 . . ?
C00I C00R H 109.5 . . ?
H00X C00R H00Y 109.5 . . ?
H00X C00R H 109.5 . . ?
H00Y C00R H 109.5 . . ?
C00N C00S H00Z 120.5 . . ?
C00O C00S C00N 118.9(4) . . ?
C00O C00S H00Z 120.5 . . ?
C00L C00T H00 109.5 . . ?
C00L C00T HA 109.5 . . ?
C00L C00T HB 109.5 . . ?
H00 C00T HA 109.5 . . ?
H00 C00T HB 109.5 . . ?
HA C00T HB 109.5 . . ?
C00K C00U H0AA 109.5 . . ?
C00K C00U HC 109.5 . . ?
C00K C00U HD 109.5 . . ?
H0AA C00U HC 109.5 . . ?
H0AA C00U HD 109.5 . . ?
HC C00U HD 109.5 . . ?
C00I C00V H1AA 109.5 . . ?
C00I C00V HE 109.5 . . ?
C00I C00V HF 109.5 . . ?
H1AA C00V HE 109.5 . . ?
H1AA C00V HF 109.5 . . ?
HE C00V HF 109.5 . . ?
C00A C00W H2AA 109.5 . . ?
C00A C00W HG 109.5 . . ?
C00A C00W HH 109.5 . . ?
H2AA C00W HG 109.5 . . ?
H2AA C00W HH 109.5 . . ?
HG C00W HH 109.5 . . ?
C00L C00X H3AA 109.5 . . ?
C00L C00X HI 109.5 . . ?
C00L C00X HJ 109.5 . . ?
H3AA C00X HI 109.5 . . ?
H3AA C00X HJ 109.5 . . ?
HI C00X HJ 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy01 N003 C005 N004 9.2(3) . . . . ?
Dy01 N003 C005 C00K -167.1(3) . . . . ?
Dy01 N003 C006 C008 85.4(5) . . . . ?
Dy01 N003 C006 C00C -88.7(4) . . . . ?
Dy01 N004 C005 N003 -9.5(3) . . . . ?
Dy01 N004 C005 C00K 167.0(3) . . . . ?
Dy01 N004 C009 C00B -61.8(5) . . . . ?
Dy01 N004 C009 C00E 112.6(4) . . . . ?
Dy01 C005 C00K C00J -117.8(13) . . . . ?
Dy01 C005 C00K C00P 2.5(15) . . . . ?
Dy01 C005 C00K C00U 122.1(13) . . . . ?
N003 C005 C00K C00J -15.1(5) . . . . ?
N003 C005 C00K C00P 105.1(4) . . . . ?
N003 C005 C00K C00U -135.3(4) . . . . ?
N003 C006 C008 C00D -179.3(4) . . . . ?
N003 C006 C008 C00L -0.4(6) . . . . ?
N003 C006 C00C C00A 0.7(6) . . . . ?
N003 C006 C00C C00G -179.3(4) . . . . ?
N004 C005 C00K C00J 168.9(3) . . . . ?
N004 C005 C00K C00P -70.8(4) . . . . ?
N004 C005 C00K C00U 48.8(5) . . . . ?
N004 C009 C00B C007 4.9(6) . . . . ?
N004 C009 C00B C00O -179.3(4) . . . . ?
N004 C009 C00E C00I -1.3(6) . . . . ?
N004 C009 C00E C00N -179.8(4) . . . . ?
C005 N003 C006 C008 -91.6(5) . . . . ?
C005 N003 C006 C00C 94.3(5) . . . . ?
C005 N004 C009 C00B 84.2(5) . . . . ?
C005 N004 C009 C00E -101.4(5) . . . . ?
C006 N003 C005 Dy01 177.9(4) . . . . ?
C006 N003 C005 N004 -172.8(3) . . . . ?
C006 N003 C005 C00K 10.8(6) . . . . ?
C006 C008 C00D C00F 1.2(6) . . . . ?
C006 C008 C00L C00T 119.5(4) . . . . ?
C006 C008 C00L C00X -119.3(4) . . . . ?
C006 C00C C00G C00F -3.4(6) . . . . ?
C007 C00B C00O C00S 173.1(4) . . . . ?
C008 C006 C00C C00A -173.5(4) . . . . ?
C008 C006 C00C C00G 6.4(6) . . . . ?
C008 C00D C00F C00G 1.8(7) . . . . ?
C009 N004 C005 Dy01 -154.9(4) . . . . ?
C009 N004 C005 N003 -164.3(3) . . . . ?
C009 N004 C005 C00K 12.1(6) . . . . ?
C009 C00B C00O C00S -2.8(6) . . . . ?
C009 C00E C00I C00R 141.4(4) . . . . ?
C009 C00E C00I C00V -96.0(5) . . . . ?
C009 C00E C00N C00S 1.0(7) . . . . ?
C00A C00C C00G C00F 176.5(4) . . . . ?
C00B C009 C00E C00I 173.2(4) . . . . ?
C00B C009 C00E C00N -5.3(6) . . . . ?
C00B C00O C00S C00N -1.5(7) . . . . ?
C00C C006 C008 C00D -5.3(6) . . . . ?
C00C C006 C008 C00L 173.6(4) . . . . ?
C00D C008 C00L C00T -61.6(5) . . . . ?
C00D C008 C00L C00X 59.6(5) . . . . ?
C00D C00F C00G C00C -0.7(7) . . . . ?
C00E C009 C00B C007 -169.6(4) . . . . ?
C00E C009 C00B C00O 6.2(6) . . . . ?
C00E C00N C00S C00O 2.4(7) . . . . ?
C00H C007 C00B C009 92.7(4) . . . . ?
C00H C007 C00B C00O -83.1(5) . . . . ?
C00I C00E C00N C00S -177.5(4) . . . . ?
C00L C008 C00D C00F -177.8(4) . . . . ?
C00M C007 C00B C009 -144.5(4) . . . . ?
C00M C007 C00B C00O 39.7(5) . . . . ?
C00N C00E C00I C00R -40.1(6) . . . . ?
C00N C00E C00I C00V 82.5(5) . . . . ?
C00Q C00A C00C C006 138.9(4) . . . . ?
C00Q C00A C00C C00G -41.0(5) . . . . ?
C00W C00A C00C C006 -96.9(5) . . . . ?
C00W C00A C00C C00G 83.2(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 2.408
_oxdiff_exptl_absorpt_empirical_full_min 0.363
####################################################################### 
# 
# 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_1Y
_database_code_depnum_ccdc_archive 'CCDC 2370380'
loop_
_audit_author_name
_audit_author_address
'Peng-Bo JIn'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2024-07-13 deposited with the CCDC.	2024-12-24 downloaded from the CCDC.
;
_audit_creation_date             2023-12-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H86 I N4 Y, C7 H8'
_chemical_formula_sum            'C65 H94 I N4 Y'
_chemical_formula_weight         1147.25
_chemical_melting_point          ?
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'
I I -0.4742 1.8119 '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'
Y Y -2.7962 3.5667 '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                   25.2282(11)
_cell_length_b                   10.9625(3)
_cell_length_c                   23.8393(9)
_cell_angle_alpha                90
_cell_angle_beta                 116.041(5)
_cell_angle_gamma                90
_cell_volume                     5923.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5749
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.6150
_cell_measurement_theta_min      3.7610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.547
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
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    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            12717
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.149
_diffrn_reflns_theta_min         3.405
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1428
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -90.00   0.00   1.00    3.11    --  -18.62 -37.00 -30.00   90
  2  ω    -80.00 -41.00   1.00    3.11    --  -18.62-178.00   0.00   39
  3  ω     49.00  87.00   1.00    3.11    --   20.34  57.00 -60.00   38
  4  ω     39.00  98.00   1.00    3.11    --   20.34 178.00 -90.00   59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0123715000
_diffrn_orient_matrix_UB_12      -0.0435646000
_diffrn_orient_matrix_UB_13      0.0243352000
_diffrn_orient_matrix_UB_21      0.0136576000
_diffrn_orient_matrix_UB_22      -0.0298184000
_diffrn_orient_matrix_UB_23      -0.0166531000
_diffrn_orient_matrix_UB_31      0.0252797000
_diffrn_orient_matrix_UB_32      0.0374277000
_diffrn_orient_matrix_UB_33      0.0150661000
_diffrn_oxdiff_digest_frames     
;
0111b855e93706c385d1061082ebeb423d00029f536
;
_diffrn_oxdiff_digest_hkl        
;
010bd161fa7edc520260d8c8c2857bf5338763
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5596
_reflns_number_total             6732
_reflns_odcompleteness_completeness 99.50
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         6732
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      0.915
_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)+(0.0412P)²+7.6212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0852
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C2-C3
 1.51 with sigma of 0.02
 C3-C4 = C3-C8 = C5-C6
 1.39 with sigma of 0.02
 C4-C5 = C6-C7 = C7-C8
 1.38 with sigma of 0.02
 C2-C4 = C2-C8
 2.52 with sigma of 0.04
 C3-C5
 2.42 with sigma of 0.04
 C3-C7
 2.41 with sigma of 0.04
 C4-C6
 2.39 with sigma of 0.04
 C5-C7 = C6-C8
 2.4 with sigma of 0.04
 C3-C4 \\sim C4-C5 \\sim C5-C6 \\sim C6-C7 \\sim C7-C8 \\sim C8-C3
 with sigma of 0.02
 C3-C7 \\sim C3-C5 \\sim C8-C6 \\sim C4-C8 \\sim C5-C7 \\sim C4-C6
 with sigma of 0.04
 C2-C8 \\sim C2-C4
 with sigma of 0.04
2. Restrained planarity
 C2, C3, C4, C5, C6, C7, C8
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C2, C3, C4, C5, C6, C7, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) C3(0.5) C4(0.5) H4(0.5) C5(0.5)
 H5(0.5) C6(0.5) H6(0.5) C7(0.5) H7(0.5) C8(0.5) H8(0.5)
6.a Ternary CH refined with riding coordinates:
 C009(H009), C00G(H00G), C00H(H00H), C00M(H00N)
6.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00D(H00D), C00J(H00J), C00K(H00K), C00Q(H00U),
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8)
6.c Idealised Me refined as rotating group:
 C00I(H00A,H00E,H00F), C00L(H00I,H00L,H00M), C00O(H00O,H00P,H00Q), C00P(H00R,
 H00S,H00T), C00R(H00V,H00W,H00X), C00S(H00Y,H,HA), C00T(H00Z,HB,HC), C00U(H00,
 HD,HE), C00V(H0AA,HF,HG), C00W(H1AA,HH,HI), C00X(H2AA,HJ,HK), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
I001 I 0.7500 0.22077(2) 0.5000 0.02797(8) Uani 1 2 d S T P . .
Y002 Y 0.7500 0.48481(3) 0.5000 0.01136(8) Uani 1 2 d S T P . .
N003 N 0.74505(8) 0.58670(18) 0.58169(8) 0.0136(4) Uani 1 1 d . . . . .
N004 N 0.83069(8) 0.49700(18) 0.60225(8) 0.0138(4) Uani 1 1 d . . . . .
C005 C 0.79945(9) 0.5559(2) 0.62651(10) 0.0144(4) Uani 1 1 d . . . . .
C006 C 0.89155(10) 0.4599(2) 0.63372(10) 0.0158(5) Uani 1 1 d . . . . .
C007 C 0.69542(10) 0.6243(2) 0.59177(10) 0.0138(5) Uani 1 1 d . . . . .
C008 C 0.68054(10) 0.7483(2) 0.59003(10) 0.0161(5) Uani 1 1 d . . . . .
C009 C 0.66646(11) 0.4000(2) 0.58878(11) 0.0203(5) Uani 1 1 d . . . . .
H009 H 0.7078 0.3878 0.5944 0.024 Uiso 1 1 calc R . . . .
C00A C 0.93434(10) 0.5384(2) 0.63043(10) 0.0178(5) Uani 1 1 d . . . . .
C00B C 0.63120(11) 0.7794(2) 0.59924(11) 0.0196(5) Uani 1 1 d . . . . .
H00B H 0.6213 0.8631 0.5991 0.024 Uiso 1 1 calc R . . . .
C00C C 0.59662(11) 0.6925(2) 0.60850(11) 0.0222(5) Uani 1 1 d . . . . .
H00C H 0.5640 0.7159 0.6160 0.027 Uiso 1 1 calc R . . . .
C00D C 0.60972(10) 0.5709(2) 0.60681(11) 0.0204(5) Uani 1 1 d . . . . .
H00D H 0.5852 0.5105 0.6120 0.024 Uiso 1 1 calc R . . . .
C00E C 0.90860(10) 0.3450(2) 0.66308(10) 0.0191(5) Uani 1 1 d . . . . .
C00F C 0.65826(10) 0.5349(2) 0.59762(10) 0.0167(5) Uani 1 1 d . . . . .
C00G C 0.91828(10) 0.6566(2) 0.59410(11) 0.0206(5) Uani 1 1 d . . . . .
H00G H 0.8762 0.6500 0.5623 0.025 Uiso 1 1 calc R . . . .
C00H C 0.86651(12) 0.2475(2) 0.66411(12) 0.0255(6) Uani 1 1 d . . . . .
H00H H 0.8253 0.2758 0.6379 0.031 Uiso 1 1 calc R . . . .
C00I C 0.68315(12) 0.8827(2) 0.50718(12) 0.0263(6) Uani 1 1 d . . . . .
H00A H 0.6829 0.8123 0.4817 0.039 Uiso 1 1 calc GR . . . .
H00E H 0.7038 0.9508 0.4988 0.039 Uiso 1 1 calc GR . . . .
H00F H 0.6425 0.9068 0.4967 0.039 Uiso 1 1 calc GR . . . .
C00J C 0.99372(11) 0.5059(3) 0.66253(11) 0.0242(6) Uani 1 1 d . . . . .
H00J H 1.0230 0.5596 0.6618 0.029 Uiso 1 1 calc R . . . .
C00K C 1.01090(11) 0.3986(3) 0.69508(11) 0.0283(6) Uani 1 1 d . . . . .
H00K H 1.0516 0.3803 0.7185 0.034 Uiso 1 1 calc R . . . .
C00L C 0.88576(10) 0.5654(3) 0.74012(10) 0.0248(6) Uani 1 1 d . . . . .
H00I H 0.8962 0.4794 0.7398 0.037 Uiso 1 1 calc GR . . . .
H00L H 0.8944 0.5899 0.7828 0.037 Uiso 1 1 calc GR . . . .
H00M H 0.9089 0.6157 0.7249 0.037 Uiso 1 1 calc GR . . . .
C00M C 0.71484(11) 0.8486(2) 0.57638(11) 0.0201(5) Uani 1 1 d . . . . .
H00N H 0.7547 0.8160 0.5851 0.024 Uiso 1 1 calc R . . . .
C00N C 0.81953(10) 0.5831(2) 0.69742(10) 0.0215(5) Uani 1 1 d . . . . .
C00O C 0.62439(13) 0.3648(2) 0.52131(12) 0.0292(6) Uani 1 1 d . . . . .
H00O H 0.5835 0.3734 0.5150 0.044 Uiso 1 1 calc GR . . . .
H00P H 0.6317 0.2801 0.5136 0.044 Uiso 1 1 calc GR . . . .
H00Q H 0.6312 0.4187 0.4923 0.044 Uiso 1 1 calc GR . . . .
C00P C 0.95574(12) 0.6792(3) 0.55908(12) 0.0313(6) Uani 1 1 d . . . . .
H00R H 0.9965 0.6966 0.5891 0.047 Uiso 1 1 calc GR . . . .
H00S H 0.9397 0.7488 0.5309 0.047 Uiso 1 1 calc GR . . . .
H00T H 0.9550 0.6065 0.5348 0.047 Uiso 1 1 calc GR . . . .
C00Q C 0.96881(11) 0.3180(3) 0.69353(11) 0.0263(6) Uani 1 1 d . . . . .
H00U H 0.9809 0.2413 0.7138 0.032 Uiso 1 1 calc R . . . .
C00R C 0.87612(14) 0.1269(3) 0.63644(15) 0.0384(7) Uani 1 1 d . . . . .
H00V H 0.8752 0.1428 0.5956 0.058 Uiso 1 1 calc GR . . . .
H00W H 0.8448 0.0692 0.6316 0.058 Uiso 1 1 calc GR . . . .
H00X H 0.9145 0.0923 0.6645 0.058 Uiso 1 1 calc GR . . . .
C00S C 0.65661(13) 0.3152(3) 0.63430(13) 0.0297(6) Uani 1 1 d . . . . .
H00Y H 0.6666 0.2314 0.6283 0.045 Uiso 1 1 calc GR . . . .
H H 0.6151 0.3188 0.6265 0.045 Uiso 1 1 calc GR . . . .
HA H 0.6817 0.3410 0.6772 0.045 Uiso 1 1 calc GR . . . .
C00T C 0.80652(12) 0.7162(3) 0.70813(12) 0.0312(7) Uani 1 1 d . . . . .
H00Z H 0.8244 0.7715 0.6890 0.047 Uiso 1 1 calc GR . . . .
HB H 0.8231 0.7324 0.7531 0.047 Uiso 1 1 calc GR . . . .
HC H 0.7638 0.7292 0.6892 0.047 Uiso 1 1 calc GR . . . .
C00U C 0.72329(13) 0.9638(2) 0.61601(13) 0.0296(6) Uani 1 1 d . . . . .
H00 H 0.6848 1.0011 0.6057 0.044 Uiso 1 1 calc GR . . . .
HD H 0.7482 1.0220 0.6073 0.044 Uiso 1 1 calc GR . . . .
HE H 0.7422 0.9420 0.6604 0.044 Uiso 1 1 calc GR . . . .
C00V C 0.78521(12) 0.4975(3) 0.72088(11) 0.0309(7) Uani 1 1 d . . . . .
H0AA H 0.7442 0.5249 0.7045 0.046 Uiso 1 1 calc GR . . . .
HF H 0.8033 0.4987 0.7666 0.046 Uiso 1 1 calc GR . . . .
HG H 0.7863 0.4142 0.7064 0.046 Uiso 1 1 calc GR . . . .
C00W C 0.87295(14) 0.2203(3) 0.72993(14) 0.0395(8) Uani 1 1 d . . . . .
H1AA H 0.9130 0.1908 0.7561 0.059 Uiso 1 1 calc GR . . . .
HH H 0.8443 0.1578 0.7276 0.059 Uiso 1 1 calc GR . . . .
HI H 0.8657 0.2950 0.7481 0.059 Uiso 1 1 calc GR . . . .
C00X C 0.92276(14) 0.7659(3) 0.63560(13) 0.0337(7) Uani 1 1 d . . . . .
H2AA H 0.8939 0.7571 0.6526 0.051 Uiso 1 1 calc GR . . . .
HJ H 0.9146 0.8410 0.6109 0.051 Uiso 1 1 calc GR . . . .
HK H 0.9626 0.7697 0.6700 0.051 Uiso 1 1 calc GR . . . .
C2 C 0.4958(4) 0.9720(10) 0.5781(4) 0.038(2) Uani 0.5 1 d D U . A -1
H2A H 0.4608 1.0102 0.5783 0.057 Uiso 0.5 1 calc GR . . A -1
H2B H 0.5314 1.0082 0.6112 0.057 Uiso 0.5 1 calc GR . . A -1
H2C H 0.4952 0.8842 0.5855 0.057 Uiso 0.5 1 calc GR . . A -1
C3 C 0.4961(2) 0.9930(5) 0.5154(2) 0.0271(11) Uani 0.5 1 d D U . A -1
C4 C 0.4580(3) 0.9279(6) 0.4644(3) 0.0293(14) Uani 0.5 1 d D U . A -1
H4 H 0.4321 0.8704 0.4691 0.035 Uiso 0.5 1 calc R . . A -1
C5 C 0.4565(2) 0.9442(5) 0.4063(2) 0.0280(11) Uani 0.5 1 d D U . A -1
H5 H 0.4300 0.8978 0.3717 0.034 Uiso 0.5 1 calc R . . A -1
C6 C 0.4936(4) 1.0278(8) 0.3988(3) 0.0267(17) Uani 0.5 1 d D U . A -1
H6 H 0.4927 1.0402 0.3590 0.032 Uiso 0.5 1 calc R . . A -1
C7 C 0.5322(2) 1.0937(6) 0.4499(3) 0.0317(13) Uani 0.5 1 d D U . A -1
H7 H 0.5584 1.1509 0.4454 0.038 Uiso 0.5 1 calc R . . A -1
C8 C 0.5328(3) 1.0766(7) 0.5079(3) 0.0314(15) Uani 0.5 1 d D U . A -1
H8 H 0.5589 1.1232 0.5426 0.038 Uiso 0.5 1 calc R . . A -1


_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
I001 Y002 2.8945(4) . ?
Y002 N003 2.2955(18) . ?
Y002 N003 2.2955(18) 2_656 ?
Y002 N004 2.3973(18) 2_656 ?
Y002 N004 2.3973(18) . ?
Y002 C005 2.821(2) 2_656 ?
Y002 C005 2.821(2) . ?
N003 C005 1.361(3) . ?
N003 C007 1.435(3) . ?
N004 C005 1.332(3) . ?
N004 C006 1.440(3) . ?
C005 C00N 1.566(3) . ?
C006 C00A 1.410(3) . ?
C006 C00E 1.413(3) . ?
C007 C008 1.407(3) . ?
C007 C00F 1.405(3) . ?
C008 C00B 1.398(3) . ?
C008 C00M 1.520(3) . ?
C009 H009 1.0000 . ?
C009 C00F 1.521(3) . ?
C009 C00O 1.537(3) . ?
C009 C00S 1.530(3) . ?
C00A C00G 1.512(3) . ?
C00A C00J 1.396(3) . ?
C00B H00B 0.9500 . ?
C00B C00C 1.374(3) . ?
C00C H00C 0.9500 . ?
C00C C00D 1.378(4) . ?
C00D H00D 0.9500 . ?
C00D C00F 1.392(3) . ?
C00E C00H 1.515(4) . ?
C00E C00Q 1.398(3) . ?
C00G H00G 1.0000 . ?
C00G C00P 1.531(3) . ?
C00G C00X 1.526(4) . ?
C00H H00H 1.0000 . ?
C00H C00R 1.543(4) . ?
C00H C00W 1.534(4) . ?
C00I H00A 0.9800 . ?
C00I H00E 0.9800 . ?
C00I H00F 0.9800 . ?
C00I C00M 1.530(3) . ?
C00J H00J 0.9500 . ?
C00J C00K 1.371(4) . ?
C00K H00K 0.9500 . ?
C00K C00Q 1.369(4) . ?
C00L H00I 0.9800 . ?
C00L H00L 0.9800 . ?
C00L H00M 0.9800 . ?
C00L C00N 1.540(3) . ?
C00M H00N 1.0000 . ?
C00M C00U 1.535(3) . ?
C00N C00T 1.541(4) . ?
C00N C00V 1.539(4) . ?
C00O H00O 0.9800 . ?
C00O H00P 0.9800 . ?
C00O H00Q 0.9800 . ?
C00P H00R 0.9800 . ?
C00P H00S 0.9800 . ?
C00P H00T 0.9800 . ?
C00Q H00U 0.9500 . ?
C00R H00V 0.9800 . ?
C00R H00W 0.9800 . ?
C00R H00X 0.9800 . ?
C00S H00Y 0.9800 . ?
C00S H 0.9800 . ?
C00S HA 0.9800 . ?
C00T H00Z 0.9800 . ?
C00T HB 0.9800 . ?
C00T HC 0.9800 . ?
C00U H00 0.9800 . ?
C00U HD 0.9800 . ?
C00U HE 0.9800 . ?
C00V H0AA 0.9800 . ?
C00V HF 0.9800 . ?
C00V HG 0.9800 . ?
C00W H1AA 0.9800 . ?
C00W HH 0.9800 . ?
C00W HI 0.9800 . ?
C00X H2AA 0.9800 . ?
C00X HJ 0.9800 . ?
C00X HK 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C3 1.515(8) . ?
C3 C4 1.374(7) . ?
C3 C8 1.370(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(7) . ?
C8 H8 0.9500 . ?

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
N003 Y002 I001 119.12(5) 2_656 . ?
N003 Y002 I001 119.12(5) . . ?
N003 Y002 N003 121.76(10) 2_656 . ?
N003 Y002 N004 119.82(6) 2_656 . ?
N003 Y002 N004 56.52(6) . . ?
N003 Y002 N004 119.82(6) . 2_656 ?
N003 Y002 N004 56.52(6) 2_656 2_656 ?
N003 Y002 C005 127.54(7) . 2_656 ?
N003 Y002 C005 127.54(7) 2_656 . ?
N003 Y002 C005 28.56(6) 2_656 2_656 ?
N003 Y002 C005 28.56(6) . . ?
N004 Y002 I001 93.20(5) 2_656 . ?
N004 Y002 I001 93.20(5) . . ?
N004 Y002 N004 173.61(9) 2_656 . ?
N004 Y002 C005 148.36(6) . 2_656 ?
N004 Y002 C005 28.10(6) . . ?
N004 Y002 C005 28.10(6) 2_656 2_656 ?
N004 Y002 C005 148.35(6) 2_656 . ?
C005 Y002 I001 106.05(5) . . ?
C005 Y002 I001 106.05(5) 2_656 . ?
C005 Y002 C005 147.90(10) . 2_656 ?
C005 N003 Y002 97.69(13) . . ?
C005 N003 C007 126.38(18) . . ?
C007 N003 Y002 131.15(14) . . ?
C005 N004 Y002 93.92(13) . . ?
C005 N004 C006 127.57(18) . . ?
C006 N004 Y002 138.51(14) . . ?
N003 C005 Y002 53.76(11) . . ?
N003 C005 C00N 122.51(19) . . ?
N004 C005 Y002 57.99(11) . . ?
N004 C005 N003 111.38(19) . . ?
N004 C005 C00N 126.05(19) . . ?
C00N C005 Y002 171.35(16) . . ?
C00A C006 N004 117.8(2) . . ?
C00A C006 C00E 119.9(2) . . ?
C00E C006 N004 122.2(2) . . ?
C008 C007 N003 120.9(2) . . ?
C00F C007 N003 119.1(2) . . ?
C00F C007 C008 119.7(2) . . ?
C007 C008 C00M 122.4(2) . . ?
C00B C008 C007 118.4(2) . . ?
C00B C008 C00M 119.1(2) . . ?
C00F C009 H009 107.9 . . ?
C00F C009 C00O 108.4(2) . . ?
C00F C009 C00S 114.7(2) . . ?
C00O C009 H009 107.9 . . ?
C00S C009 H009 107.9 . . ?
C00S C009 C00O 109.7(2) . . ?
C006 C00A C00G 122.4(2) . . ?
C00J C00A C006 118.5(2) . . ?
C00J C00A C00G 119.1(2) . . ?
C008 C00B H00B 119.1 . . ?
C00C C00B C008 121.9(2) . . ?
C00C C00B H00B 119.1 . . ?
C00B C00C H00C 120.4 . . ?
C00B C00C C00D 119.3(2) . . ?
C00D C00C H00C 120.4 . . ?
C00C C00D H00D 119.4 . . ?
C00C C00D C00F 121.1(2) . . ?
C00F C00D H00D 119.4 . . ?
C006 C00E C00H 125.0(2) . . ?
C00Q C00E C006 118.1(2) . . ?
C00Q C00E C00H 116.8(2) . . ?
C007 C00F C009 121.8(2) . . ?
C00D C00F C007 119.3(2) . . ?
C00D C00F C009 118.7(2) . . ?
C00A C00G H00G 107.5 . . ?
C00A C00G C00P 112.1(2) . . ?
C00A C00G C00X 112.1(2) . . ?
C00P C00G H00G 107.5 . . ?
C00X C00G H00G 107.5 . . ?
C00X C00G C00P 109.8(2) . . ?
C00E C00H H00H 108.3 . . ?
C00E C00H C00R 110.8(2) . . ?
C00E C00H C00W 113.2(2) . . ?
C00R C00H H00H 108.3 . . ?
C00W C00H H00H 108.3 . . ?
C00W C00H C00R 107.8(2) . . ?
H00A C00I H00E 109.5 . . ?
H00A C00I H00F 109.5 . . ?
H00E C00I H00F 109.5 . . ?
C00M C00I H00A 109.5 . . ?
C00M C00I H00E 109.5 . . ?
C00M C00I H00F 109.5 . . ?
C00A C00J H00J 119.1 . . ?
C00K C00J C00A 121.7(2) . . ?
C00K C00J H00J 119.1 . . ?
C00J C00K H00K 120.3 . . ?
C00Q C00K C00J 119.3(2) . . ?
C00Q C00K H00K 120.3 . . ?
H00I C00L H00L 109.5 . . ?
H00I C00L H00M 109.5 . . ?
H00L C00L H00M 109.5 . . ?
C00N C00L H00I 109.5 . . ?
C00N C00L H00L 109.5 . . ?
C00N C00L H00M 109.5 . . ?
C008 C00M C00I 109.3(2) . . ?
C008 C00M H00N 108.2 . . ?
C008 C00M C00U 113.7(2) . . ?
C00I C00M H00N 108.2 . . ?
C00I C00M C00U 109.2(2) . . ?
C00U C00M H00N 108.2 . . ?
C00L C00N C005 115.63(19) . . ?
C00L C00N C00T 104.9(2) . . ?
C00T C00N C005 111.6(2) . . ?
C00V C00N C005 108.0(2) . . ?
C00V C00N C00L 107.6(2) . . ?
C00V C00N C00T 108.8(2) . . ?
C009 C00O H00O 109.5 . . ?
C009 C00O H00P 109.5 . . ?
C009 C00O H00Q 109.5 . . ?
H00O C00O H00P 109.5 . . ?
H00O C00O H00Q 109.5 . . ?
H00P C00O H00Q 109.5 . . ?
C00G C00P H00R 109.5 . . ?
C00G C00P H00S 109.5 . . ?
C00G C00P H00T 109.5 . . ?
H00R C00P H00S 109.5 . . ?
H00R C00P H00T 109.5 . . ?
H00S C00P H00T 109.5 . . ?
C00E C00Q H00U 119.0 . . ?
C00K C00Q C00E 122.0(3) . . ?
C00K C00Q H00U 119.0 . . ?
C00H C00R H00V 109.5 . . ?
C00H C00R H00W 109.5 . . ?
C00H C00R H00X 109.5 . . ?
H00V C00R H00W 109.5 . . ?
H00V C00R H00X 109.5 . . ?
H00W C00R H00X 109.5 . . ?
C009 C00S H00Y 109.5 . . ?
C009 C00S H 109.5 . . ?
C009 C00S HA 109.5 . . ?
H00Y C00S H 109.5 . . ?
H00Y C00S HA 109.5 . . ?
H C00S HA 109.5 . . ?
C00N C00T H00Z 109.5 . . ?
C00N C00T HB 109.5 . . ?
C00N C00T HC 109.5 . . ?
H00Z C00T HB 109.5 . . ?
H00Z C00T HC 109.5 . . ?
HB C00T HC 109.5 . . ?
C00M C00U H00 109.5 . . ?
C00M C00U HD 109.5 . . ?
C00M C00U HE 109.5 . . ?
H00 C00U HD 109.5 . . ?
H00 C00U HE 109.5 . . ?
HD C00U HE 109.5 . . ?
C00N C00V H0AA 109.5 . . ?
C00N C00V HF 109.5 . . ?
C00N C00V HG 109.5 . . ?
H0AA C00V HF 109.5 . . ?
H0AA C00V HG 109.5 . . ?
HF C00V HG 109.5 . . ?
C00H C00W H1AA 109.5 . . ?
C00H C00W HH 109.5 . . ?
C00H C00W HI 109.5 . . ?
H1AA C00W HH 109.5 . . ?
H1AA C00W HI 109.5 . . ?
HH C00W HI 109.5 . . ?
C00G C00X H2AA 109.5 . . ?
C00G C00X HJ 109.5 . . ?
C00G C00X HK 109.5 . . ?
H2AA C00X HJ 109.5 . . ?
H2AA C00X HK 109.5 . . ?
HJ C00X HK 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
C4 C3 C2 119.4(6) . . ?
C8 C3 C2 121.8(6) . . ?
C8 C3 C4 118.8(5) . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(5) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.7(5) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.3(6) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.1(6) . . ?
C8 C7 H7 120.0 . . ?
C3 C8 C7 120.6(6) . . ?
C3 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y002 N003 C005 N004 6.8(2) . . . . ?
Y002 N003 C005 C00N -170.54(19) . . . . ?
Y002 N003 C007 C008 -110.0(2) . . . . ?
Y002 N003 C007 C00F 64.1(3) . . . . ?
Y002 N004 C005 N003 -6.49(19) . . . . ?
Y002 N004 C005 C00N 170.8(2) . . . . ?
Y002 N004 C006 C00A 85.9(3) . . . . ?
Y002 N004 C006 C00E -89.2(3) . . . . ?
N003 C005 C00N C00L -168.6(2) . . . . ?
N003 C005 C00N C00T -48.8(3) . . . . ?
N003 C005 C00N C00V 70.8(3) . . . . ?
N003 C007 C008 C00B 179.0(2) . . . . ?
N003 C007 C008 C00M 1.2(3) . . . . ?
N003 C007 C00F C009 -4.6(3) . . . . ?
N003 C007 C00F C00D -179.4(2) . . . . ?
N004 C005 C00N C00L 14.4(4) . . . . ?
N004 C005 C00N C00T 134.3(2) . . . . ?
N004 C005 C00N C00V -106.2(3) . . . . ?
N004 C006 C00A C00G -1.6(3) . . . . ?
N004 C006 C00A C00J 177.7(2) . . . . ?
N004 C006 C00E C00H 1.4(3) . . . . ?
N004 C006 C00E C00Q -178.8(2) . . . . ?
C005 N003 C007 C008 100.2(3) . . . . ?
C005 N003 C007 C00F -85.8(3) . . . . ?
C005 N004 C006 C00A -94.7(3) . . . . ?
C005 N004 C006 C00E 90.2(3) . . . . ?
C006 N004 C005 Y002 -179.6(3) . . . . ?
C006 N004 C005 N003 173.9(2) . . . . ?
C006 N004 C005 C00N -8.9(4) . . . . ?
C006 C00A C00G C00P -139.9(2) . . . . ?
C006 C00A C00G C00X 96.0(3) . . . . ?
C006 C00A C00J C00K 2.2(4) . . . . ?
C006 C00E C00H C00R 123.2(2) . . . . ?
C006 C00E C00H C00W -115.7(3) . . . . ?
C006 C00E C00Q C00K -0.5(4) . . . . ?
C007 N003 C005 Y002 157.6(3) . . . . ?
C007 N003 C005 N004 164.4(2) . . . . ?
C007 N003 C005 C00N -13.0(4) . . . . ?
C007 C008 C00B C00C -1.4(3) . . . . ?
C007 C008 C00M C00I 97.0(3) . . . . ?
C007 C008 C00M C00U -140.8(2) . . . . ?
C008 C007 C00F C009 169.5(2) . . . . ?
C008 C007 C00F C00D -5.3(3) . . . . ?
C008 C00B C00C C00D -2.0(4) . . . . ?
C00A C006 C00E C00H -173.6(2) . . . . ?
C00A C006 C00E C00Q 6.2(3) . . . . ?
C00A C00J C00K C00Q 3.5(4) . . . . ?
C00B C008 C00M C00I -80.9(3) . . . . ?
C00B C008 C00M C00U 41.4(3) . . . . ?
C00B C00C C00D C00F 1.8(4) . . . . ?
C00C C00D C00F C007 1.8(3) . . . . ?
C00C C00D C00F C009 -173.1(2) . . . . ?
C00E C006 C00A C00G 173.6(2) . . . . ?
C00E C006 C00A C00J -7.0(3) . . . . ?
C00F C007 C008 C00B 5.0(3) . . . . ?
C00F C007 C008 C00M -172.8(2) . . . . ?
C00G C00A C00J C00K -178.5(2) . . . . ?
C00H C00E C00Q C00K 179.3(2) . . . . ?
C00J C00A C00G C00P 40.8(3) . . . . ?
C00J C00A C00G C00X -83.3(3) . . . . ?
C00J C00K C00Q C00E -4.3(4) . . . . ?
C00M C008 C00B C00C 176.6(2) . . . . ?
C00O C009 C00F C007 -96.3(3) . . . . ?
C00O C009 C00F C00D 78.5(3) . . . . ?
C00Q C00E C00H C00R -56.7(3) . . . . ?
C00Q C00E C00H C00W 64.5(3) . . . . ?
C00S C009 C00F C007 140.7(2) . . . . ?
C00S C009 C00F C00D -44.5(3) . . . . ?
C2 C3 C4 C5 179.8(6) . . . . ?
C2 C3 C8 C7 179.8(6) . . . . ?
C3 C4 C5 C6 -0.4(10) . . . . ?
C4 C3 C8 C7 -1.1(11) . . . . ?
C4 C5 C6 C7 0.5(12) . . . . ?
C5 C6 C7 C8 -0.9(12) . . . . ?
C6 C7 C8 C3 1.2(11) . . . . ?
C8 C3 C4 C5 0.7(11) . . . . ?

_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 1.408
_oxdiff_exptl_absorpt_empirical_full_min 0.747

####################################################################### 
# 
# 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_repw2062
_database_code_depnum_ccdc_archive 'CCDC 2370381'
loop_
_audit_author_name
_audit_author_address
'Peng-Bo JIn'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2024-07-13 deposited with the CCDC.	2024-12-24 downloaded from the CCDC.
;
_audit_creation_date             2023-12-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H86 Cl N4 Tb'
_chemical_formula_sum            'C58 H86 Cl N4 Tb'
_chemical_formula_weight         1033.67
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.9599(8)
_cell_length_b                   10.5837(2)
_cell_length_c                   22.4979(8)
_cell_angle_alpha                90
_cell_angle_beta                 112.183(4)
_cell_angle_gamma                90
_cell_volume                     5282.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5061
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8150
_cell_measurement_theta_min      3.6210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.429
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39583
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11596
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.044
_diffrn_reflns_theta_min         3.361
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5402
_reflns_number_total             6081
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.282
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         6081
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.045
_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)+(0.0266P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0788
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C007(H007), C009(H009), C00K(H00K), C00L(H00L)
1.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00E(H00E), C00F(H00F), C00N(H00O), C00Q(H00V), C00U(H0AA)
1.c Idealised Me refined as rotating group:
 C00H(H00A,H00B,H00D), C00I(H00G,H00H,H00I), C00M(H00J,H00M,H00N), C00O(H00P,
 H00Q,H00R), C00P(H00S,H00T,H00U), C00R(H00W,H00X,H00Y), C00S(H00Z,H,HA),
 C00T(H00,HB,HC), C00V(H1AA,HD,HE), C00W(H2AA,HF,HG), C00X(H3AA,HH,HI)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.5000 0.40397(2) 0.7500 0.01228(7) Uani 1 2 d S T P . .
Cl00 Cl 0.5000 0.64359(9) 0.7500 0.0211(2) Uani 1 2 d S T P . .
N003 N 0.39764(11) 0.38657(19) 0.67505(11) 0.0124(5) Uani 1 1 d . . . . .
N004 N 0.42484(11) 0.2936(2) 0.77043(11) 0.0136(5) Uani 1 1 d . . . . .
C005 C 0.36383(13) 0.4252(2) 0.61065(14) 0.0122(6) Uani 1 1 d . . . . .
C006 C 0.37814(14) 0.3281(2) 0.71597(13) 0.0121(6) Uani 1 1 d . . . . .
C007 C 0.42822(14) 0.4884(3) 0.86171(15) 0.0163(7) Uani 1 1 d . . . . .
H007 H 0.4163 0.5003 0.8144 0.020 Uiso 1 1 calc R . . . .
C008 C 0.33752(13) 0.5457(3) 0.59539(14) 0.0146(6) Uani 1 1 d . . . . .
C009 C 0.39436(14) 0.2162(3) 0.57329(15) 0.0166(7) Uani 1 1 d . . . . .
H009 H 0.4270 0.2208 0.6170 0.020 Uiso 1 1 calc R . . . .
C00A C 0.36130(13) 0.3424(3) 0.56043(14) 0.0142(6) Uani 1 1 d . . . . .
C00B C 0.42053(14) 0.2562(3) 0.82961(14) 0.0147(6) Uani 1 1 d . . . . .
C00C C 0.30576(14) 0.5760(3) 0.53156(15) 0.0193(7) Uani 1 1 d . . . . .
H00C H 0.2874 0.6569 0.5212 0.023 Uiso 1 1 calc R . . . .
C00D C 0.42005(14) 0.3497(3) 0.87413(14) 0.0150(6) Uani 1 1 d . . . . .
C00E C 0.29996(15) 0.4933(3) 0.48305(15) 0.0209(7) Uani 1 1 d . . . . .
H00E H 0.2767 0.5152 0.4398 0.025 Uiso 1 1 calc R . . . .
C00F C 0.32829(14) 0.3779(3) 0.49763(15) 0.0189(7) Uani 1 1 d . . . . .
H00F H 0.3251 0.3212 0.4638 0.023 Uiso 1 1 calc R . . . .
C00G C 0.31065(14) 0.3067(3) 0.70602(14) 0.0167(7) Uani 1 1 d . . . . .
C00H C 0.26519(14) 0.3281(3) 0.63783(14) 0.0192(7) Uani 1 1 d . . . . .
H00A H 0.2660 0.4171 0.6261 0.029 Uiso 1 1 calc GR . . . .
H00B H 0.2247 0.3062 0.6356 0.029 Uiso 1 1 calc GR . . . .
H00D H 0.2757 0.2748 0.6080 0.029 Uiso 1 1 calc GR . . . .
C00I C 0.49482(15) 0.5229(3) 0.89459(16) 0.0254(8) Uani 1 1 d . . . . .
H00G H 0.5073 0.5134 0.9412 0.038 Uiso 1 1 calc GR . . . .
H00H H 0.5009 0.6107 0.8845 0.038 Uiso 1 1 calc GR . . . .
H00I H 0.5190 0.4668 0.8792 0.038 Uiso 1 1 calc GR . . . .
C00J C 0.42316(14) 0.1279(3) 0.84700(15) 0.0172(7) Uani 1 1 d . . . . .
C00K C 0.43160(15) 0.0233(3) 0.80473(16) 0.0204(7) Uani 1 1 d . . . . .
H00K H 0.4191 0.0565 0.7600 0.024 Uiso 1 1 calc R . . . .
C00L C 0.34238(14) 0.6477(3) 0.64542(15) 0.0188(7) Uani 1 1 d . . . . .
H00L H 0.3673 0.6142 0.6889 0.023 Uiso 1 1 calc R . . . .
C00M C 0.39016(17) 0.5777(3) 0.88450(17) 0.0276(8) Uani 1 1 d . . . . .
H00J H 0.3481 0.5495 0.8672 0.041 Uiso 1 1 calc GR . . . .
H00M H 0.3927 0.6635 0.8694 0.041 Uiso 1 1 calc GR . . . .
H00N H 0.4053 0.5772 0.9315 0.041 Uiso 1 1 calc GR . . . .
C00N C 0.41934(15) 0.0968(3) 0.90542(16) 0.0224(7) Uani 1 1 d . . . . .
H00O H 0.4205 0.0103 0.9172 0.027 Uiso 1 1 calc R . . . .
C00O C 0.42416(16) 0.1889(3) 0.52576(16) 0.0280(8) Uani 1 1 d . . . . .
H00P H 0.3931 0.1757 0.4830 0.042 Uiso 1 1 calc GR . . . .
H00Q H 0.4491 0.1128 0.5391 0.042 Uiso 1 1 calc GR . . . .
H00R H 0.4495 0.2607 0.5246 0.042 Uiso 1 1 calc GR . . . .
C00P C 0.39370(18) -0.0942(3) 0.80326(19) 0.0361(10) Uani 1 1 d . . . . .
H00S H 0.4071 -0.1313 0.8463 0.054 Uiso 1 1 calc GR . . . .
H00T H 0.3987 -0.1562 0.7733 0.054 Uiso 1 1 calc GR . . . .
H00U H 0.3511 -0.0703 0.7893 0.054 Uiso 1 1 calc GR . . . .
C00Q C 0.41481(15) 0.3136(3) 0.93120(15) 0.0211(7) Uani 1 1 d . . . . .
H00V H 0.4118 0.3765 0.9600 0.025 Uiso 1 1 calc R . . . .
C00R C 0.30015(15) 0.1710(3) 0.72382(16) 0.0250(8) Uani 1 1 d . . . . .
H00W H 0.3133 0.1111 0.6985 0.038 Uiso 1 1 calc GR . . . .
H00X H 0.2572 0.1585 0.7147 0.038 Uiso 1 1 calc GR . . . .
H00Y H 0.3233 0.1568 0.7696 0.038 Uiso 1 1 calc GR . . . .
C00S C 0.29500(15) 0.3982(3) 0.75054(16) 0.0247(8) Uani 1 1 d . . . . .
H00Z H 0.3169 0.3734 0.7953 0.037 Uiso 1 1 calc GR . . . .
H H 0.2515 0.3953 0.7407 0.037 Uiso 1 1 calc GR . . . .
HA H 0.3066 0.4843 0.7439 0.037 Uiso 1 1 calc GR . . . .
C00T C 0.28132(16) 0.6885(3) 0.64524(16) 0.0285(8) Uani 1 1 d . . . . .
H00 H 0.2570 0.7245 0.6033 0.043 Uiso 1 1 calc GR . . . .
HB H 0.2872 0.7522 0.6787 0.043 Uiso 1 1 calc GR . . . .
HC H 0.2605 0.6151 0.6537 0.043 Uiso 1 1 calc GR . . . .
C00U C 0.41395(15) 0.1881(3) 0.94662(15) 0.0241(8) Uani 1 1 d . . . . .
H0AA H 0.4097 0.1644 0.9854 0.029 Uiso 1 1 calc R . . . .
C00V C 0.49749(16) -0.0147(3) 0.82763(18) 0.0357(10) Uani 1 1 d . . . . .
H1AA H 0.5213 0.0566 0.8223 0.054 Uiso 1 1 calc GR . . . .
HD H 0.5018 -0.0867 0.8023 0.054 Uiso 1 1 calc GR . . . .
HE H 0.5119 -0.0386 0.8730 0.054 Uiso 1 1 calc GR . . . .
C00W C 0.37403(16) 0.7647(3) 0.63196(16) 0.0267(8) Uani 1 1 d . . . . .
H2AA H 0.4130 0.7398 0.6309 0.040 Uiso 1 1 calc GR . . . .
HF H 0.3803 0.8274 0.6659 0.040 Uiso 1 1 calc GR . . . .
HG H 0.3489 0.8013 0.5905 0.040 Uiso 1 1 calc GR . . . .
C00X C 0.35279(18) 0.1083(3) 0.5737(2) 0.0426(11) Uani 1 1 d . . . . .
H3AA H 0.3386 0.1207 0.6088 0.064 Uiso 1 1 calc GR . . . .
HH H 0.3748 0.0282 0.5799 0.064 Uiso 1 1 calc GR . . . .
HI H 0.3182 0.1063 0.5327 0.064 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 Cl00 2.5362(10) . ?
Tb01 N003 2.402(2) 2_656 ?
Tb01 N003 2.402(2) . ?
Tb01 N004 2.333(2) 2_656 ?
Tb01 N004 2.333(2) . ?
Tb01 C006 2.840(3) . ?
Tb01 C006 2.840(3) 2_656 ?
N003 C005 1.427(4) . ?
N003 C006 1.332(4) . ?
N004 C006 1.361(4) . ?
N004 C00B 1.430(4) . ?
C005 C008 1.406(4) . ?
C005 C00A 1.413(4) . ?
C006 C00G 1.563(4) . ?
C007 H007 1.0000 . ?
C007 C00D 1.521(4) . ?
C007 C00I 1.528(4) . ?
C007 C00M 1.530(4) . ?
C008 C00C 1.385(4) . ?
C008 C00L 1.531(4) . ?
C009 H009 1.0000 . ?
C009 C00A 1.524(4) . ?
C009 C00O 1.521(4) . ?
C009 C00X 1.517(4) . ?
C00A C00F 1.385(4) . ?
C00B C00D 1.411(4) . ?
C00B C00J 1.407(4) . ?
C00C H00C 0.9500 . ?
C00C C00E 1.364(4) . ?
C00D C00Q 1.390(4) . ?
C00E H00E 0.9500 . ?
C00E C00F 1.375(4) . ?
C00F H00F 0.9500 . ?
C00G C00H 1.526(4) . ?
C00G C00R 1.538(4) . ?
C00G C00S 1.538(4) . ?
C00H H00A 0.9800 . ?
C00H H00B 0.9800 . ?
C00H H00D 0.9800 . ?
C00I H00G 0.9800 . ?
C00I H00H 0.9800 . ?
C00I H00I 0.9800 . ?
C00J C00K 1.522(4) . ?
C00J C00N 1.391(4) . ?
C00K H00K 1.0000 . ?
C00K C00P 1.533(4) . ?
C00K C00V 1.518(5) . ?
C00L H00L 1.0000 . ?
C00L C00T 1.524(4) . ?
C00L C00W 1.541(4) . ?
C00M H00J 0.9800 . ?
C00M H00M 0.9800 . ?
C00M H00N 0.9800 . ?
C00N H00O 0.9500 . ?
C00N C00U 1.378(4) . ?
C00O H00P 0.9800 . ?
C00O H00Q 0.9800 . ?
C00O H00R 0.9800 . ?
C00P H00S 0.9800 . ?
C00P H00T 0.9800 . ?
C00P H00U 0.9800 . ?
C00Q H00V 0.9500 . ?
C00Q C00U 1.376(4) . ?
C00R H00W 0.9800 . ?
C00R H00X 0.9800 . ?
C00R H00Y 0.9800 . ?
C00S H00Z 0.9800 . ?
C00S H 0.9800 . ?
C00S HA 0.9800 . ?
C00T H00 0.9800 . ?
C00T HB 0.9800 . ?
C00T HC 0.9800 . ?
C00U H0AA 0.9500 . ?
C00V H1AA 0.9800 . ?
C00V HD 0.9800 . ?
C00V HE 0.9800 . ?
C00W H2AA 0.9800 . ?
C00W HF 0.9800 . ?
C00W HG 0.9800 . ?
C00X H3AA 0.9800 . ?
C00X HH 0.9800 . ?
C00X HI 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl00 Tb01 C006 106.41(5) . 2_656 ?
Cl00 Tb01 C006 106.41(5) . . ?
N003 Tb01 Cl00 94.40(5) . . ?
N003 Tb01 Cl00 94.40(5) 2_656 . ?
N003 Tb01 N003 171.21(10) 2_656 . ?
N003 Tb01 C006 147.23(8) . 2_656 ?
N003 Tb01 C006 147.23(8) 2_656 . ?
N003 Tb01 C006 27.85(8) . . ?
N003 Tb01 C006 27.85(8) 2_656 2_656 ?
N004 Tb01 Cl00 120.04(6) 2_656 . ?
N004 Tb01 Cl00 120.04(6) . . ?
N004 Tb01 N003 118.87(8) . 2_656 ?
N004 Tb01 N003 55.97(8) . . ?
N004 Tb01 N003 118.87(8) 2_656 . ?
N004 Tb01 N003 55.97(8) 2_656 2_656 ?
N004 Tb01 N004 119.92(11) 2_656 . ?
N004 Tb01 C006 28.39(8) . . ?
N004 Tb01 C006 126.65(8) . 2_656 ?
N004 Tb01 C006 126.64(8) 2_656 . ?
N004 Tb01 C006 28.39(8) 2_656 2_656 ?
C006 Tb01 C006 147.18(11) 2_656 . ?
C005 N003 Tb01 136.75(19) . . ?
C006 N003 Tb01 94.71(18) . . ?
C006 N003 C005 128.5(3) . . ?
C006 N004 Tb01 96.99(17) . . ?
C006 N004 C00B 126.1(3) . . ?
C00B N004 Tb01 130.90(19) . . ?
C008 C005 N003 122.6(2) . . ?
C008 C005 C00A 119.2(3) . . ?
C00A C005 N003 118.0(2) . . ?
N003 C006 Tb01 57.44(15) . . ?
N003 C006 N004 111.3(3) . . ?
N003 C006 C00G 125.6(3) . . ?
N004 C006 Tb01 54.62(15) . . ?
N004 C006 C00G 123.0(3) . . ?
C00G C006 Tb01 169.18(19) . . ?
C00D C007 H007 108.2 . . ?
C00D C007 C00I 109.0(2) . . ?
C00D C007 C00M 113.6(3) . . ?
C00I C007 H007 108.2 . . ?
C00I C007 C00M 109.6(3) . . ?
C00M C007 H007 108.2 . . ?
C005 C008 C00L 123.8(3) . . ?
C00C C008 C005 118.9(3) . . ?
C00C C008 C00L 117.3(3) . . ?
C00A C009 H009 107.5 . . ?
C00O C009 H009 107.5 . . ?
C00O C009 C00A 112.4(2) . . ?
C00X C009 H009 107.5 . . ?
C00X C009 C00A 111.4(3) . . ?
C00X C009 C00O 110.2(3) . . ?
C005 C00A C009 122.0(3) . . ?
C00F C00A C005 118.8(3) . . ?
C00F C00A C009 119.2(3) . . ?
C00D C00B N004 119.3(2) . . ?
C00J C00B N004 121.0(3) . . ?
C00J C00B C00D 119.4(3) . . ?
C008 C00C H00C 119.0 . . ?
C00E C00C C008 122.1(3) . . ?
C00E C00C H00C 119.0 . . ?
C00B C00D C007 120.7(3) . . ?
C00Q C00D C007 119.9(3) . . ?
C00Q C00D C00B 119.4(3) . . ?
C00C C00E H00E 120.4 . . ?
C00C C00E C00F 119.1(3) . . ?
C00F C00E H00E 120.4 . . ?
C00A C00F H00F 119.2 . . ?
C00E C00F C00A 121.7(3) . . ?
C00E C00F H00F 119.2 . . ?
C00H C00G C006 115.4(2) . . ?
C00H C00G C00R 106.0(2) . . ?
C00H C00G C00S 107.7(2) . . ?
C00R C00G C006 111.1(2) . . ?
C00R C00G C00S 108.3(3) . . ?
C00S C00G C006 108.0(2) . . ?
C00G C00H H00A 109.5 . . ?
C00G C00H H00B 109.5 . . ?
C00G C00H H00D 109.5 . . ?
H00A C00H H00B 109.5 . . ?
H00A C00H H00D 109.5 . . ?
H00B C00H H00D 109.5 . . ?
C007 C00I H00G 109.5 . . ?
C007 C00I H00H 109.5 . . ?
C007 C00I H00I 109.5 . . ?
H00G C00I H00H 109.5 . . ?
H00G C00I H00I 109.5 . . ?
H00H C00I H00I 109.5 . . ?
C00B C00J C00K 122.1(3) . . ?
C00N C00J C00B 118.6(3) . . ?
C00N C00J C00K 119.3(3) . . ?
C00J C00K H00K 108.3 . . ?
C00J C00K C00P 112.7(3) . . ?
C00P C00K H00K 108.3 . . ?
C00V C00K C00J 110.3(3) . . ?
C00V C00K H00K 108.3 . . ?
C00V C00K C00P 108.9(3) . . ?
C008 C00L H00L 108.7 . . ?
C008 C00L C00W 109.2(3) . . ?
C00T C00L C008 113.0(3) . . ?
C00T C00L H00L 108.7 . . ?
C00T C00L C00W 108.4(3) . . ?
C00W C00L H00L 108.7 . . ?
C007 C00M H00J 109.5 . . ?
C007 C00M H00M 109.5 . . ?
C007 C00M H00N 109.5 . . ?
H00J C00M H00M 109.5 . . ?
H00J C00M H00N 109.5 . . ?
H00M C00M H00N 109.5 . . ?
C00J C00N H00O 119.2 . . ?
C00U C00N C00J 121.7(3) . . ?
C00U C00N H00O 119.2 . . ?
C009 C00O H00P 109.5 . . ?
C009 C00O H00Q 109.5 . . ?
C009 C00O H00R 109.5 . . ?
H00P C00O H00Q 109.5 . . ?
H00P C00O H00R 109.5 . . ?
H00Q C00O H00R 109.5 . . ?
C00K C00P H00S 109.5 . . ?
C00K C00P H00T 109.5 . . ?
C00K C00P H00U 109.5 . . ?
H00S C00P H00T 109.5 . . ?
H00S C00P H00U 109.5 . . ?
H00T C00P H00U 109.5 . . ?
C00D C00Q H00V 119.5 . . ?
C00U C00Q C00D 120.9(3) . . ?
C00U C00Q H00V 119.5 . . ?
C00G C00R H00W 109.5 . . ?
C00G C00R H00X 109.5 . . ?
C00G C00R H00Y 109.5 . . ?
H00W C00R H00X 109.5 . . ?
H00W C00R H00Y 109.5 . . ?
H00X C00R H00Y 109.5 . . ?
C00G C00S H00Z 109.5 . . ?
C00G C00S H 109.5 . . ?
C00G C00S HA 109.5 . . ?
H00Z C00S H 109.5 . . ?
H00Z C00S HA 109.5 . . ?
H C00S HA 109.5 . . ?
C00L C00T H00 109.5 . . ?
C00L C00T HB 109.5 . . ?
C00L C00T HC 109.5 . . ?
H00 C00T HB 109.5 . . ?
H00 C00T HC 109.5 . . ?
HB C00T HC 109.5 . . ?
C00N C00U H0AA 120.2 . . ?
C00Q C00U C00N 119.6(3) . . ?
C00Q C00U H0AA 120.2 . . ?
C00K C00V H1AA 109.5 . . ?
C00K C00V HD 109.5 . . ?
C00K C00V HE 109.5 . . ?
H1AA C00V HD 109.5 . . ?
H1AA C00V HE 109.5 . . ?
HD C00V HE 109.5 . . ?
C00L C00W H2AA 109.5 . . ?
C00L C00W HF 109.5 . . ?
C00L C00W HG 109.5 . . ?
H2AA C00W HF 109.5 . . ?
H2AA C00W HG 109.5 . . ?
HF C00W HG 109.5 . . ?
C009 C00X H3AA 109.5 . . ?
C009 C00X HH 109.5 . . ?
C009 C00X HI 109.5 . . ?
H3AA C00X HH 109.5 . . ?
H3AA C00X HI 109.5 . . ?
HH C00X HI 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb01 N003 C005 C008 -85.5(4) . . . . ?
Tb01 N003 C005 C00A 89.1(3) . . . . ?
Tb01 N003 C006 N004 -9.4(2) . . . . ?
Tb01 N003 C006 C00G 167.5(2) . . . . ?
Tb01 N004 C006 N003 9.8(2) . . . . ?
Tb01 N004 C006 C00G -167.2(2) . . . . ?
Tb01 N004 C00B C00D 61.2(4) . . . . ?
Tb01 N004 C00B C00J -112.1(3) . . . . ?
Tb01 C006 C00G C00H 117.4(10) . . . . ?
Tb01 C006 C00G C00R -121.9(10) . . . . ?
Tb01 C006 C00G C00S -3.2(11) . . . . ?
N003 C005 C008 C00C 179.6(3) . . . . ?
N003 C005 C008 C00L 0.3(5) . . . . ?
N003 C005 C00A C009 -1.3(4) . . . . ?
N003 C005 C00A C00F 179.5(3) . . . . ?
N003 C006 C00G C00H 14.6(4) . . . . ?
N003 C006 C00G C00R 135.3(3) . . . . ?
N003 C006 C00G C00S -106.0(3) . . . . ?
N004 C006 C00G C00H -168.9(2) . . . . ?
N004 C006 C00G C00R -48.2(4) . . . . ?
N004 C006 C00G C00S 70.5(3) . . . . ?
N004 C00B C00D C007 -4.1(4) . . . . ?
N004 C00B C00D C00Q 178.9(3) . . . . ?
N004 C00B C00J C00K 0.9(5) . . . . ?
N004 C00B C00J C00N 179.4(3) . . . . ?
C005 N003 C006 Tb01 -177.7(3) . . . . ?
C005 N003 C006 N004 172.9(2) . . . . ?
C005 N003 C006 C00G -10.2(4) . . . . ?
C005 C008 C00C C00E -1.0(5) . . . . ?
C005 C008 C00L C00T -119.9(3) . . . . ?
C005 C008 C00L C00W 119.4(3) . . . . ?
C005 C00A C00F C00E 2.4(5) . . . . ?
C006 N003 C005 C008 91.1(4) . . . . ?
C006 N003 C005 C00A -94.3(4) . . . . ?
C006 N004 C00B C00D -85.0(4) . . . . ?
C006 N004 C00B C00J 101.8(3) . . . . ?
C007 C00D C00Q C00U -172.9(3) . . . . ?
C008 C005 C00A C009 173.5(3) . . . . ?
C008 C005 C00A C00F -5.7(4) . . . . ?
C008 C00C C00E C00F -2.4(5) . . . . ?
C009 C00A C00F C00E -176.8(3) . . . . ?
C00A C005 C008 C00C 5.0(4) . . . . ?
C00A C005 C008 C00L -174.2(3) . . . . ?
C00B N004 C006 Tb01 154.9(3) . . . . ?
C00B N004 C006 N003 164.7(2) . . . . ?
C00B N004 C006 C00G -12.3(4) . . . . ?
C00B C00D C00Q C00U 4.2(5) . . . . ?
C00B C00J C00K C00P -141.0(3) . . . . ?
C00B C00J C00K C00V 97.0(4) . . . . ?
C00B C00J C00N C00U -0.9(5) . . . . ?
C00C C008 C00L C00T 60.8(4) . . . . ?
C00C C008 C00L C00W -59.8(4) . . . . ?
C00C C00E C00F C00A 1.6(5) . . . . ?
C00D C00B C00J C00K -172.3(3) . . . . ?
C00D C00B C00J C00N 6.1(5) . . . . ?
C00D C00Q C00U C00N 1.1(5) . . . . ?
C00I C007 C00D C00B -94.1(3) . . . . ?
C00I C007 C00D C00Q 82.9(4) . . . . ?
C00J C00B C00D C007 169.3(3) . . . . ?
C00J C00B C00D C00Q -7.8(5) . . . . ?
C00J C00N C00U C00Q -2.7(5) . . . . ?
C00K C00J C00N C00U 177.5(3) . . . . ?
C00L C008 C00C C00E 178.3(3) . . . . ?
C00M C007 C00D C00B 143.4(3) . . . . ?
C00M C007 C00D C00Q -39.6(4) . . . . ?
C00N C00J C00K C00P 40.6(4) . . . . ?
C00N C00J C00K C00V -81.4(4) . . . . ?
C00O C009 C00A C005 -138.6(3) . . . . ?
C00O C009 C00A C00F 40.7(4) . . . . ?
C00X C009 C00A C005 97.2(4) . . . . ?
C00X C009 C00A C00F -83.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_crepw025_auto
_database_code_depnum_ccdc_archive 'CCDC 2370382'
loop_
_audit_author_name
_audit_author_address
'Peng-Bo JIn'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2024-11-13 deposited with the CCDC.	2024-12-24 downloaded from the CCDC.
;
_audit_creation_date             2024-10-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H92 Dy2 N4, 0.5[], 1.25[]'
_chemical_formula_sum            'C67 H99 Dy2 N4'
_chemical_formula_weight         1285.50
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.83820(10)
_cell_length_b                   38.9439(5)
_cell_length_c                   15.0078(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.063(2)
_cell_angle_gamma                90
_cell_volume                     6116.87(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24268
_cell_measurement_temperature    100.0(7)
_cell_measurement_theta_max      79.8040
_cell_measurement_theta_min      3.2740
_shelx_estimated_absorpt_T_max   0.151
_shelx_estimated_absorpt_T_min   0.072
_exptl_absorpt_coefficient_mu    13.221
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_colour_primary    purple
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2644
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            47345
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         3.254
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(7)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00  -5.00   0.50    0.56    --  -47.87 104.00 133.00  152
  2  ω     25.00  71.00   0.50    0.56    --   47.87-104.00  32.00   92
  3  ω    -74.00 -49.00   0.50    2.23    --  -91.75 104.00 133.00   50
  4  ω   -135.00 -92.00   0.50    2.23    --  -91.75-104.00  32.00   86
  5  ω    107.00 159.00   0.50    2.23    --  113.25 104.00 133.00  104
  6  ω     78.00 104.00   0.50    2.23    --  113.25-104.00  32.00   52
  7  ω   -117.00 -73.00   0.50    0.56    --  -47.87-125.00-120.00   88
  8  ω    -16.00  10.00   0.50    0.56    --  -47.87  19.00-120.00   52
  9  ω    -17.00   9.00   0.50    0.56    --  -47.87  19.00 -30.00   52
 10  ω     29.00 117.00   0.50    0.56    --   47.87  77.00 120.00  176
 11  ω    -49.00 -22.00   0.50    2.23    --  -91.75  45.00 -30.00   54
 12  ω    -51.00 -25.00   0.50    2.23    --  -91.75  45.00   0.00   52
 13  ω     44.00  71.00   0.50    2.23    --  113.25 -61.00  30.00   54
 14  ω    121.00 176.00   0.50    2.23    --  113.25  45.00 120.00  110
 15  ω     45.00  71.00   0.50    2.23    --  113.25 -61.00-180.00   52
 16  ω     42.00 106.00   0.50    2.23    --  113.25 -77.00  30.00  128
 17  ω     49.00 106.00   0.50    2.23    --  113.25 -77.00-180.00  114
 18  ω     44.00 106.00   0.50    2.23    --  113.25 -94.00 150.00  124
 19  ω     45.00  97.00   0.50    2.23    --  113.25 -77.00-120.00  104
 20  ω    100.00 174.00   0.50    2.23    --  113.25  15.00-120.00  148
 21  ω     42.00  67.00   0.50    2.23    --  113.25 -61.00 150.00   50
 22  ω    136.00 166.00   0.50    2.23    --  113.25  15.00  60.00   60
 23  ω    106.00 132.00   0.50    2.23    --  113.25  15.00  60.00   52
 24  ω     46.00  71.00   0.50    2.23    --  113.25 -61.00 -90.00   50
 25  ω     43.00  68.00   0.50    2.23    --  113.25 -77.00 150.00   50
 26  ω     81.00 106.00   0.50    2.23    --  113.25 -77.00 150.00   50
 27  ω     55.00  80.00   0.50    2.23    --  113.25 -94.00  90.00   50
 28  ω    128.00 174.00   0.50    2.23    --  113.25 125.00-150.00   92
 29  ω     42.00  81.00   0.50    2.23    --  113.25-125.00   0.00   78
 30  ω     76.00 111.00   0.50    2.23    --  113.25-125.00 150.00   70
 31  ω     77.00 105.00   0.50    2.23    --  113.25 -94.00  30.00   56
 32  ω     46.00  71.00   0.50    2.23    --  113.25-125.00 -60.00   50
 33  ω     82.00 109.00   0.50    2.23    --  113.25-125.00 -60.00   54
 34  ω     49.00 100.00   0.50    2.23    --  113.25-125.00  30.00  102
 35  ω     42.00  67.00   0.50    2.23    --  113.25 -61.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0336920000
_diffrn_orient_matrix_UB_12      -0.0046094000
_diffrn_orient_matrix_UB_13      0.1055146000
_diffrn_orient_matrix_UB_21      0.0348888000
_diffrn_orient_matrix_UB_22      -0.0378270000
_diffrn_orient_matrix_UB_23      -0.0112528000
_diffrn_orient_matrix_UB_31      0.1389903000
_diffrn_orient_matrix_UB_32      0.0106063000
_diffrn_orient_matrix_UB_33      0.0065021000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9850
_reflns_number_total             10761
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         4.355
_refine_diff_density_min         -3.078
_refine_diff_density_rms         0.254
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         10761
_refine_ls_number_restraints     1627
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0822
_refine_ls_restrained_S_all      1.068
_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)+(0.1085P)²+109.8022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2224
_refine_ls_wR_factor_ref         0.2241
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C65-C66
 1.53 with sigma of 0.02
3. Rigid bond restraints
 C30
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C60 \\sim C26 \\sim C56 \\sim C25 \\sim C22 \\sim C39 \\sim C24 \\sim C21 \\sim
C38 \\sim C41 \\sim C13 \\sim C52 \\sim C33 \\sim C36 \\sim C34 \\sim C40 \\sim
C55 \\sim C31 \\sim C64 \\sim C9 \\sim C23 \\sim C57 \\sim C37 \\sim C14 \\sim
C51 \\sim C32 \\sim C8 \\sim C15 \\sim C2 \\sim C54 \\sim C10 \\sim C46 \\sim
C4 \\sim C11 \\sim C35 \\sim C7 \\sim C3 \\sim C30 \\sim C27 \\sim C5 \\sim C12
\\sim C43 \\sim C16 \\sim C6 \\sim C61 \\sim C20 \\sim C19 \\sim C49 \\sim C42
\\sim C45 \\sim C53 \\sim C17 \\sim C48 \\sim C29 \\sim C1 \\sim C28 \\sim C59
\\sim C18 \\sim C44 \\sim C62 \\sim C58 \\sim C47 \\sim C63 \\sim C50: within
3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
N4 \\sim N3 \\sim N2 \\sim N1: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 3.8A
Uanis(C22) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C55) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C35) \\sim Ueq, Uanis(C50) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C22) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C30) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(N1) \\sim
Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5.a Ternary CH refined with riding coordinates:
 C57(H57), C2(H2), C10(H10), C27(H27), C19(H19), C49(H49), C42(H42), C45(H45)
5.b Secondary CH2 refined with riding coordinates:
 C66(H66A,H66B), C67(H67A,H67B)
5.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C24(H24), C41(H41), C52(H52), C33(H33), C34(H34), C35(H35),
 C30(H30), C31(H31), C32(H32), C36(H36), C23(H23), C37(H37), C54(H54), C7(H7),
 C5(H5), C6(H6), C53(H53)
5.d Idealised Me refined as rotating group:
 C64(H64A,H64B,H64C), C15(H15A,H15B,H15C), C46(H46A,H46B,H46C), C11(H11A,H11B,
 H11C), C3(H3A,H3B,H3C), C12(H12A,H12B,H12C), C43(H43A,H43B,H43C), C16(H16A,
 H16B,H16C), C20(H20A,H20B,H20C), C17(H17A,H17B,H17C), C48(H48A,H48B,H48C),
 C29(H29A,H29B,H29C), C1(H1A,H1B,H1C), C28(H28A,H28B,H28C), C59(H59A,H59B,H59C),
  C18(H18A,H18B,H18C), C44(H44A,H44B,H44C), C62(H62A,H62B,H62C), C58(H58A,H58B,
 H58C), C47(H47A,H47B,H47C), C63(H63A,H63B,H63C), C50(H50A,H50B,H50C), C65(H65A,
 H65B,H65C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Dy2 Dy 0.55055(5) 0.67376(2) 0.44774(3) 0.01082(17) Uani 1 1 d . . . . .
Dy1 Dy 0.43910(4) 0.63316(2) 0.18882(3) 0.01029(17) Uani 1 1 d . . . . .
N4 N 0.6028(7) 0.69873(18) 0.6863(5) 0.0125(14) Uani 1 1 d . U . . .
N3 N 0.6204(7) 0.64973(18) 0.6016(5) 0.0115(14) Uani 1 1 d . U . . .
N2 N 0.2610(7) 0.59575(18) 0.1139(5) 0.0101(14) Uani 1 1 d . U . . .
N1 N 0.3086(7) 0.59103(19) -0.0281(5) 0.0150(15) Uani 1 1 d . U . . .
C60 C 0.6301(8) 0.6661(2) 0.6840(6) 0.0154(13) Uani 1 1 d . U . . .
C26 C 0.4052(8) 0.6148(2) 0.0073(6) 0.0129(13) Uani 1 1 d . U . . .
C56 C 0.6380(8) 0.6142(2) 0.5896(6) 0.0145(13) Uani 1 1 d . U . . .
C25 C 0.3764(8) 0.6503(2) 0.0001(6) 0.0142(14) Uani 1 1 d . U . . .
C22 C 0.6225(9) 0.6276(2) 0.0934(7) 0.0167(14) Uani 1 1 d . U . . .
H22 H 0.705887 0.620268 0.125372 0.020 Uiso 1 1 calc R U . . .
C39 C 0.5710(8) 0.7152(2) 0.6009(6) 0.0141(14) Uani 1 1 d . U . . .
C24 C 0.4713(9) 0.6742(2) 0.0425(7) 0.0176(15) Uani 1 1 d . U . . .
H24 H 0.452738 0.698100 0.039966 0.021 Uiso 1 1 calc R U . . .
C21 C 0.5311(8) 0.6031(2) 0.0521(6) 0.0162(15) Uani 1 1 d . U . . .
C38 C 0.4401(8) 0.7172(2) 0.5499(6) 0.0122(14) Uani 1 1 d . U . . .
C41 C 0.6345(9) 0.7429(2) 0.4755(7) 0.0176(15) Uani 1 1 d . U . . .
H41 H 0.699366 0.752331 0.450687 0.021 Uiso 1 1 calc R U . . .
C13 C 0.2371(8) 0.5831(2) 0.0263(6) 0.0129(13) Uani 1 1 d . U . . .
C52 C 0.7556(9) 0.5689(2) 0.5396(6) 0.0168(15) Uani 1 1 d . U . . .
H52 H 0.830386 0.561133 0.523945 0.020 Uiso 1 1 calc R U . . .
C33 C 0.3704(8) 0.6498(2) 0.3339(6) 0.0133(14) Uani 1 1 d . U . . .
H33 H 0.292422 0.648567 0.351524 0.016 Uiso 1 1 calc R U . . .
C34 C 0.4633(8) 0.6220(2) 0.3554(6) 0.0123(14) Uani 1 1 d . U . . .
H34 H 0.441269 0.600927 0.379419 0.015 Uiso 1 1 calc R U . . .
C35 C 0.5896(8) 0.6262(2) 0.3401(6) 0.0120(13) Uani 1 1 d . U . . .
H35 H 0.646785 0.607293 0.348660 0.014 Uiso 1 1 calc R U . . .
C30 C 0.6289(9) 0.6595(2) 0.3116(6) 0.0142(14) Uani 1 1 d . U . . .
H30 H 0.715833 0.664022 0.313873 0.017 Uiso 1 1 calc R U . . .
C31 C 0.5297(9) 0.6857(2) 0.2793(6) 0.0147(14) Uani 1 1 d . U . . .
H31 H 0.550885 0.706750 0.254703 0.018 Uiso 1 1 calc R U . . .
C32 C 0.4004(9) 0.6797(2) 0.2847(6) 0.0161(15) Uani 1 1 d . U . . .
H32 H 0.334548 0.695325 0.256171 0.019 Uiso 1 1 calc R U . . .
C36 C 0.5103(9) 0.7434(2) 0.4235(7) 0.0170(15) Uani 1 1 d . U . . .
H36 H 0.490228 0.751860 0.362115 0.020 Uiso 1 1 calc R U . . .
C40 C 0.6677(8) 0.7289(2) 0.5644(6) 0.0148(14) Uani 1 1 d . U . . .
C55 C 0.5385(8) 0.5906(2) 0.5904(6) 0.0147(14) Uani 1 1 d . U . . .
C64 C 0.7207(9) 0.6132(3) 0.7915(7) 0.0216(19) Uani 1 1 d . U . . .
H64A H 0.649929 0.598589 0.758377 0.032 Uiso 1 1 calc R U . . .
H64B H 0.746643 0.606387 0.856607 0.032 Uiso 1 1 calc R U . . .
H64C H 0.793116 0.610540 0.764313 0.032 Uiso 1 1 calc R U . . .
C9 C 0.1944(8) 0.5861(2) 0.1808(6) 0.0136(13) Uani 1 1 d . U . . .
C23 C 0.5941(9) 0.6622(3) 0.0887(7) 0.0182(15) Uani 1 1 d . U . . .
H23 H 0.658378 0.678287 0.117044 0.022 Uiso 1 1 calc R U . . .
C57 C 0.4198(8) 0.6012(3) 0.6196(6) 0.0174(16) Uani 1 1 d . U . . .
H57 H 0.435624 0.624497 0.648167 0.021 Uiso 1 1 calc R U . . .
C37 C 0.4126(9) 0.7312(2) 0.4611(6) 0.0160(14) Uani 1 1 d . U . . .
H37 H 0.326308 0.732526 0.425529 0.019 Uiso 1 1 calc R U . . .
C14 C 0.1261(8) 0.5589(2) -0.0240(6) 0.0142(15) Uani 1 1 d . U . . .
C51 C 0.7466(8) 0.6027(2) 0.5622(6) 0.0165(14) Uani 1 1 d . U . . .
C8 C 0.1088(8) 0.6099(2) 0.2038(6) 0.0159(14) Uani 1 1 d . U . . .
C15 C 0.0575(9) 0.5760(2) -0.1165(6) 0.0167(18) Uani 1 1 d . U . . .
H15A H 0.022099 0.598152 -0.104392 0.025 Uiso 1 1 calc R U . . .
H15B H -0.011758 0.561080 -0.150232 0.025 Uiso 1 1 calc R U . . .
H15C H 0.118710 0.579646 -0.153531 0.025 Uiso 1 1 calc R U . . .
C2 C 0.3177(9) 0.5291(2) 0.2102(7) 0.0174(16) Uani 1 1 d . U . . .
H2 H 0.330724 0.534564 0.148149 0.021 Uiso 1 1 calc R U . . .
C54 C 0.5510(9) 0.5568(3) 0.5649(7) 0.0193(16) Uani 1 1 d . U . . .
H54 H 0.484523 0.540951 0.565047 0.023 Uiso 1 1 calc R U . . .
C10 C 0.0837(8) 0.6447(2) 0.1563(7) 0.0165(15) Uani 1 1 d . U . . .
H10 H 0.164764 0.652123 0.141933 0.020 Uiso 1 1 calc R U . . .
C46 C 0.8224(10) 0.7545(3) 0.7030(8) 0.027(2) Uani 1 1 d . U . . .
H46A H 0.816903 0.777756 0.677421 0.041 Uiso 1 1 calc R U . . .
H46B H 0.905975 0.751261 0.746915 0.041 Uiso 1 1 calc R U . . .
H46C H 0.754829 0.751208 0.734700 0.041 Uiso 1 1 calc R U . . .
C4 C 0.2233(9) 0.5552(2) 0.2306(7) 0.0166(14) Uani 1 1 d . U . . .
C11 C 0.0477(10) 0.6727(3) 0.2176(7) 0.025(2) Uani 1 1 d . U . . .
H11A H -0.036977 0.667781 0.226518 0.038 Uiso 1 1 calc R U . . .
H11B H 0.046113 0.695153 0.187630 0.038 Uiso 1 1 calc R U . . .
H11C H 0.110908 0.673103 0.277606 0.038 Uiso 1 1 calc R U . . .
C7 C 0.0505(9) 0.6012(3) 0.2725(7) 0.0207(16) Uani 1 1 d . U . . .
H7 H -0.008600 0.616776 0.287545 0.025 Uiso 1 1 calc R U . . .
C3 C 0.2696(11) 0.4922(3) 0.2076(7) 0.026(2) Uani 1 1 d . U . . .
H3A H 0.262703 0.485584 0.269067 0.039 Uiso 1 1 calc R U . . .
H3B H 0.329763 0.476855 0.188536 0.039 Uiso 1 1 calc R U . . .
H3C H 0.185542 0.490490 0.163408 0.039 Uiso 1 1 calc R U . . .
C27 C 0.2435(9) 0.6617(2) -0.0528(7) 0.0186(16) Uani 1 1 d . U . . .
H27 H 0.182098 0.644116 -0.041209 0.022 Uiso 1 1 calc R U . . .
C5 C 0.1644(9) 0.5479(3) 0.3005(7) 0.0211(16) Uani 1 1 d . U . . .
H5 H 0.184871 0.527305 0.335214 0.025 Uiso 1 1 calc R U . . .
C12 C -0.0192(9) 0.6432(3) 0.0654(7) 0.0235(19) Uani 1 1 d . U . . .
H12A H 0.005534 0.626567 0.024212 0.035 Uiso 1 1 calc R U . . .
H12B H -0.028937 0.665957 0.036317 0.035 Uiso 1 1 calc R U . . .
H12C H -0.100435 0.636214 0.077008 0.035 Uiso 1 1 calc R U . . .
C43 C 0.3197(9) 0.7303(3) 0.6661(7) 0.0208(19) Uani 1 1 d . U . . .
H43A H 0.400612 0.733229 0.713302 0.031 Uiso 1 1 calc R U . . .
H43B H 0.254269 0.721864 0.695108 0.031 Uiso 1 1 calc R U . . .
H43C H 0.292706 0.752397 0.636180 0.031 Uiso 1 1 calc R U . . .
C16 C 0.1858(9) 0.5254(2) -0.0475(7) 0.0190(19) Uani 1 1 d . U . . .
H16A H 0.251306 0.530822 -0.079679 0.028 Uiso 1 1 calc R U . . .
H16B H 0.119297 0.511171 -0.087250 0.028 Uiso 1 1 calc R U . . .
H16C H 0.224873 0.512928 0.009566 0.028 Uiso 1 1 calc R U . . .
C6 C 0.0757(10) 0.5706(3) 0.3196(7) 0.0235(17) Uani 1 1 d . U . . .
H6 H 0.032458 0.565059 0.365244 0.028 Uiso 1 1 calc R U . . .
C61 C 0.6777(9) 0.6505(3) 0.7842(7) 0.0216(17) Uani 1 1 d . U . . .
C20 C 0.5670(10) 0.5516(3) -0.0368(7) 0.023(2) Uani 1 1 d . U . . .
H20A H 0.489204 0.557921 -0.083891 0.035 Uiso 1 1 calc R U . . .
H20B H 0.575792 0.526585 -0.034287 0.035 Uiso 1 1 calc R U . . .
H20C H 0.641377 0.561798 -0.052462 0.035 Uiso 1 1 calc R U . . .
C19 C 0.5586(9) 0.5649(2) 0.0560(6) 0.0181(16) Uani 1 1 d . U . . .
H19 H 0.484241 0.553196 0.070811 0.022 Uiso 1 1 calc R U . . .
C49 C 0.8560(9) 0.6275(3) 0.5603(7) 0.0199(16) Uani 1 1 d . U . . .
H49 H 0.814129 0.650505 0.546562 0.024 Uiso 1 1 calc R U . . .
C42 C 0.3378(9) 0.7044(2) 0.5940(7) 0.0171(16) Uani 1 1 d . U . . .
H42 H 0.367906 0.682240 0.626206 0.020 Uiso 1 1 calc R U . . .
C45 C 0.8059(9) 0.7281(2) 0.6244(7) 0.0196(17) Uani 1 1 d . U . . .
H45 H 0.821651 0.704838 0.653065 0.023 Uiso 1 1 calc R U . . .
C53 C 0.6586(9) 0.5456(3) 0.5390(7) 0.0192(16) Uani 1 1 d . U . . .
H53 H 0.665466 0.522455 0.521194 0.023 Uiso 1 1 calc R U . . .
C17 C 0.0238(9) 0.5497(3) 0.0255(7) 0.0182(17) Uani 1 1 d . U . . .
H17A H 0.062071 0.535762 0.080178 0.027 Uiso 1 1 calc R U . . .
H17B H -0.044500 0.536540 -0.016266 0.027 Uiso 1 1 calc R U . . .
H17C H -0.011840 0.570735 0.044441 0.027 Uiso 1 1 calc R U . . .
C48 C 0.9180(10) 0.6212(3) 0.4829(8) 0.031(2) Uani 1 1 d . U . . .
H48A H 0.974941 0.601342 0.497875 0.047 Uiso 1 1 calc R U . . .
H48B H 0.967489 0.641532 0.474852 0.047 Uiso 1 1 calc R U . . .
H48C H 0.851915 0.616785 0.425751 0.047 Uiso 1 1 calc R U . . .
C29 C 0.2324(10) 0.6615(3) -0.1542(8) 0.030(2) Uani 1 1 d . U . . .
H29A H 0.288276 0.679254 -0.168780 0.045 Uiso 1 1 calc R U . . .
H29B H 0.143725 0.666210 -0.187937 0.045 Uiso 1 1 calc R U . . .
H29C H 0.257945 0.638985 -0.172444 0.045 Uiso 1 1 calc R U . . .
C1 C 0.4499(10) 0.5318(3) 0.2827(7) 0.023(2) Uani 1 1 d . U . . .
H1A H 0.482971 0.555236 0.282646 0.035 Uiso 1 1 calc R U . . .
H1B H 0.509950 0.515599 0.266788 0.035 Uiso 1 1 calc R U . . .
H1C H 0.439668 0.526352 0.344096 0.035 Uiso 1 1 calc R U . . .
C28 C 0.2033(10) 0.6961(3) -0.0221(8) 0.027(2) Uani 1 1 d . U . . .
H28A H 0.214820 0.695920 0.044888 0.041 Uiso 1 1 calc R U . . .
H28B H 0.113150 0.700353 -0.053006 0.041 Uiso 1 1 calc R U . . .
H28C H 0.255842 0.714370 -0.038298 0.041 Uiso 1 1 calc R U . . .
C59 C 0.3858(10) 0.5768(3) 0.6908(8) 0.028(2) Uani 1 1 d . U . . .
H59A H 0.357403 0.554659 0.661420 0.043 Uiso 1 1 calc R U . . .
H59B H 0.317126 0.586925 0.713620 0.043 Uiso 1 1 calc R U . . .
H59C H 0.461320 0.573266 0.742468 0.043 Uiso 1 1 calc R U . . .
C18 C 0.6783(10) 0.5548(3) 0.1318(8) 0.030(2) Uani 1 1 d . U . . .
H18A H 0.754588 0.563455 0.115568 0.044 Uiso 1 1 calc R U . . .
H18B H 0.683086 0.529761 0.137364 0.044 Uiso 1 1 calc R U . . .
H18C H 0.673487 0.564846 0.190675 0.044 Uiso 1 1 calc R U . . .
C44 C 0.2090(9) 0.6977(3) 0.5229(8) 0.029(2) Uani 1 1 d . U . . .
H44A H 0.174785 0.719374 0.493615 0.043 Uiso 1 1 calc R U . . .
H44B H 0.148454 0.687734 0.554192 0.043 Uiso 1 1 calc R U . . .
H44C H 0.221869 0.681653 0.475771 0.043 Uiso 1 1 calc R U . . .
C62 C 0.5689(12) 0.6545(3) 0.8328(9) 0.037(3) Uani 1 1 d . U . . .
H62A H 0.553879 0.678945 0.841513 0.055 Uiso 1 1 calc R U . . .
H62B H 0.593259 0.643057 0.892992 0.055 Uiso 1 1 calc R U . . .
H62C H 0.490666 0.644035 0.794708 0.055 Uiso 1 1 calc R U . . .
C58 C 0.3032(9) 0.6037(3) 0.5358(8) 0.028(2) Uani 1 1 d . U . . .
H58A H 0.319607 0.620825 0.492487 0.042 Uiso 1 1 calc R U . . .
H58B H 0.228017 0.610450 0.556331 0.042 Uiso 1 1 calc R U . . .
H58C H 0.287715 0.581275 0.505035 0.042 Uiso 1 1 calc R U . . .
C47 C 0.9040(10) 0.7340(3) 0.5711(9) 0.033(2) Uani 1 1 d . U . . .
H47A H 0.888642 0.718069 0.518797 0.049 Uiso 1 1 calc R U . . .
H47B H 0.989609 0.730109 0.611482 0.049 Uiso 1 1 calc R U . . .
H47C H 0.897451 0.757683 0.548133 0.049 Uiso 1 1 calc R U . . .
C63 C 0.7896(13) 0.6727(3) 0.8364(9) 0.043(3) Uani 1 1 d . U . . .
H63A H 0.861617 0.669856 0.808767 0.064 Uiso 1 1 calc R U . . .
H63B H 0.815582 0.665522 0.901190 0.064 Uiso 1 1 calc R U . . .
H63C H 0.763504 0.696830 0.832666 0.064 Uiso 1 1 calc R U . . .
C50 C 0.9489(13) 0.6317(4) 0.6498(9) 0.045(3) Uani 1 1 d . U . . .
H50A H 0.904010 0.637731 0.696608 0.067 Uiso 1 1 calc R U . . .
H50B H 1.008942 0.650105 0.645697 0.067 Uiso 1 1 calc R U . . .
H50C H 0.995783 0.610218 0.667166 0.067 Uiso 1 1 calc R U . . .
C66 C -0.1378(16) 0.5021(4) 0.3900(13) 0.059(4) Uani 1 1 d D . . . .
H66A H -0.229508 0.498654 0.386320 0.071 Uiso 1 1 calc R U . . .
H66B H -0.124263 0.526836 0.380292 0.071 Uiso 1 1 calc R U . . .
C67 C -0.0601(16) 0.4917(4) 0.4824(14) 0.061(4) Uani 1 1 d . . . . .
H67A H -0.112037 0.495588 0.526893 0.074 Uiso 1 1 calc R U . . .
H67B H -0.044486 0.466733 0.480869 0.074 Uiso 1 1 calc R U . . .
C65 C -0.103(3) 0.4819(9) 0.3170(19) 0.146(13) Uani 1 1 d D . . . .
H65A H -0.159864 0.487958 0.256871 0.219 Uiso 1 1 calc R U . . .
H65B H -0.111411 0.457370 0.328646 0.219 Uiso 1 1 calc R U . . .
H65C H -0.014385 0.486961 0.316912 0.219 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy2 N3 2.424(7) . ?
Dy2 C39 2.769(9) . ?
Dy2 C38 2.758(9) . ?
Dy2 C41 2.840(9) . ?
Dy2 C33 2.422(9) . ?
Dy2 C34 2.491(9) . ?
Dy2 C35 2.564(9) . ?
Dy2 C30 2.471(9) . ?
Dy2 C31 2.523(9) . ?
Dy2 C32 2.573(9) . ?
Dy2 C36 2.754(9) . ?
Dy2 C37 2.727(9) . ?
Dy1 N2 2.446(7) . ?
Dy1 C26 2.748(9) . ?
Dy1 C22 2.744(9) . ?
Dy1 C24 2.811(10) . ?
Dy1 C21 2.765(9) . ?
Dy1 C33 2.562(9) . ?
Dy1 C34 2.483(9) . ?
Dy1 C35 2.442(9) . ?
Dy1 C30 2.590(9) . ?
Dy1 C31 2.512(9) . ?
Dy1 C32 2.419(9) . ?
Dy1 C23 2.771(9) . ?
N4 C60 1.308(12) . ?
N4 C39 1.395(12) . ?
N3 C60 1.370(12) . ?
N3 C56 1.415(12) . ?
N2 C13 1.365(12) . ?
N2 C9 1.431(11) . ?
N1 C26 1.395(11) . ?
N1 C13 1.300(12) . ?
C60 C61 1.578(13) . ?
C26 C25 1.417(13) . ?
C26 C21 1.430(13) . ?
C56 C55 1.421(12) . ?
C56 C51 1.416(13) . ?
C25 C24 1.410(13) . ?
C25 C27 1.518(13) . ?
C22 H22 0.9500 . ?
C22 C21 1.400(13) . ?
C22 C23 1.382(14) . ?
C39 C38 1.429(12) . ?
C39 C40 1.408(13) . ?
C24 H24 0.9500 . ?
C24 C23 1.411(14) . ?
C21 C19 1.514(13) . ?
C38 C37 1.398(13) . ?
C38 C42 1.517(13) . ?
C41 H41 0.9500 . ?
C41 C36 1.369(14) . ?
C41 C40 1.399(14) . ?
C13 C14 1.560(12) . ?
C52 H52 0.9500 . ?
C52 C51 1.371(14) . ?
C52 C53 1.385(14) . ?
C33 H33 0.9500 . ?
C33 C34 1.459(12) . ?
C33 C32 1.460(13) . ?
C34 H34 0.9500 . ?
C34 C35 1.455(12) . ?
C35 H35 0.9500 . ?
C35 C30 1.462(12) . ?
C30 H30 0.9500 . ?
C30 C31 1.471(13) . ?
C31 H31 0.9500 . ?
C31 C32 1.444(13) . ?
C32 H32 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.405(14) . ?
C40 C45 1.534(12) . ?
C55 C57 1.520(13) . ?
C55 C54 1.384(14) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64 C61 1.522(14) . ?
C9 C8 1.417(13) . ?
C9 C4 1.410(13) . ?
C23 H23 0.9500 . ?
C57 H57 1.0000 . ?
C57 C59 1.544(13) . ?
C57 C58 1.537(13) . ?
C37 H37 0.9500 . ?
C14 C15 1.545(12) . ?
C14 C16 1.536(13) . ?
C14 C17 1.530(12) . ?
C51 C49 1.535(13) . ?
C8 C10 1.522(13) . ?
C8 C7 1.385(14) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C2 H2 1.0000 . ?
C2 C4 1.530(13) . ?
C2 C3 1.524(14) . ?
C2 C1 1.561(13) . ?
C54 H54 0.9500 . ?
C54 C53 1.392(14) . ?
C10 H10 1.0000 . ?
C10 C11 1.542(13) . ?
C10 C12 1.523(13) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C45 1.538(14) . ?
C4 C5 1.391(14) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C6 1.375(15) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C29 1.495(15) . ?
C27 C28 1.520(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(15) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C42 1.530(13) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C6 H6 0.9500 . ?
C61 C62 1.547(16) . ?
C61 C63 1.528(15) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C19 1.510(13) . ?
C19 H19 1.0000 . ?
C19 C18 1.536(13) . ?
C49 H49 1.0000 . ?
C49 C48 1.505(14) . ?
C49 C50 1.464(16) . ?
C42 H42 1.0000 . ?
C42 C44 1.543(13) . ?
C45 H45 1.0000 . ?
C45 C47 1.504(15) . ?
C53 H53 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.48(2) . ?
C66 C65 1.476(18) . ?
C67 C67 1.43(3) 3_566 ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Dy2 C39 59.8(3) . . ?
N3 Dy2 C38 77.3(2) . . ?
N3 Dy2 C41 102.6(3) . . ?
N3 Dy2 C34 101.4(3) . . ?
N3 Dy2 C35 105.1(3) . . ?
N3 Dy2 C30 127.7(3) . . ?
N3 Dy2 C31 162.0(3) . . ?
N3 Dy2 C32 154.8(3) . . ?
N3 Dy2 C36 120.3(3) . . ?
N3 Dy2 C37 106.8(3) . . ?
C39 Dy2 C41 51.1(3) . . ?
C38 Dy2 C39 30.0(3) . . ?
C38 Dy2 C41 60.3(3) . . ?
C33 Dy2 N3 121.2(3) . . ?
C33 Dy2 C39 133.3(3) . . ?
C33 Dy2 C38 104.0(3) . . ?
C33 Dy2 C41 129.6(3) . . ?
C33 Dy2 C34 34.5(3) . . ?
C33 Dy2 C35 60.8(3) . . ?
C33 Dy2 C30 73.6(3) . . ?
C33 Dy2 C31 61.2(3) . . ?
C33 Dy2 C32 33.8(3) . . ?
C33 Dy2 C36 102.4(3) . . ?
C33 Dy2 C37 90.6(3) . . ?
C34 Dy2 C39 150.5(3) . . ?
C34 Dy2 C38 130.5(3) . . ?
C34 Dy2 C41 155.6(3) . . ?
C34 Dy2 C35 33.4(3) . . ?
C34 Dy2 C31 70.7(3) . . ?
C34 Dy2 C32 59.3(3) . . ?
C34 Dy2 C36 134.4(3) . . ?
C34 Dy2 C37 124.7(3) . . ?
C35 Dy2 C39 162.4(3) . . ?
C35 Dy2 C38 163.8(3) . . ?
C35 Dy2 C41 132.7(3) . . ?
C35 Dy2 C32 68.5(3) . . ?
C35 Dy2 C36 132.4(3) . . ?
C35 Dy2 C37 145.3(3) . . ?
C30 Dy2 C39 147.8(3) . . ?
C30 Dy2 C38 152.9(3) . . ?
C30 Dy2 C41 99.7(3) . . ?
C30 Dy2 C34 61.3(3) . . ?
C30 Dy2 C35 33.7(3) . . ?
C30 Dy2 C31 34.2(3) . . ?
C30 Dy2 C32 60.2(3) . . ?
C30 Dy2 C36 100.9(3) . . ?
C30 Dy2 C37 123.9(3) . . ?
C31 Dy2 C39 133.7(3) . . ?
C31 Dy2 C38 120.3(3) . . ?
C31 Dy2 C41 85.0(3) . . ?
C31 Dy2 C35 59.2(3) . . ?
C31 Dy2 C32 32.9(3) . . ?
C31 Dy2 C36 73.5(3) . . ?
C31 Dy2 C37 90.8(3) . . ?
C32 Dy2 C39 129.1(3) . . ?
C32 Dy2 C38 102.4(3) . . ?
C32 Dy2 C41 98.8(3) . . ?
C32 Dy2 C36 75.3(3) . . ?
C32 Dy2 C37 76.8(3) . . ?
C36 Dy2 C39 60.8(3) . . ?
C36 Dy2 C38 52.6(3) . . ?
C36 Dy2 C41 28.3(3) . . ?
C37 Dy2 C39 52.3(3) . . ?
C37 Dy2 C38 29.5(3) . . ?
C37 Dy2 C41 51.1(3) . . ?
C37 Dy2 C36 29.7(3) . . ?
N2 Dy1 C26 60.2(2) . . ?
N2 Dy1 C22 107.8(3) . . ?
N2 Dy1 C24 102.9(3) . . ?
N2 Dy1 C21 78.5(2) . . ?
N2 Dy1 C33 99.9(3) . . ?
N2 Dy1 C34 102.8(3) . . ?
N2 Dy1 C30 161.6(3) . . ?
N2 Dy1 C31 152.3(3) . . ?
N2 Dy1 C23 120.8(3) . . ?
C26 Dy1 C24 52.1(3) . . ?
C26 Dy1 C21 30.1(3) . . ?
C26 Dy1 C23 60.8(3) . . ?
C22 Dy1 C26 52.4(3) . . ?
C22 Dy1 C24 51.9(3) . . ?
C22 Dy1 C21 29.4(3) . . ?
C22 Dy1 C23 29.0(3) . . ?
C21 Dy1 C24 61.3(3) . . ?
C21 Dy1 C23 52.0(3) . . ?
C33 Dy1 C26 156.3(3) . . ?
C33 Dy1 C22 150.9(3) . . ?
C33 Dy1 C24 130.0(3) . . ?
C33 Dy1 C21 168.3(3) . . ?
C33 Dy1 C30 69.4(3) . . ?
C33 Dy1 C23 135.1(3) . . ?
C34 Dy1 C26 154.7(3) . . ?
C34 Dy1 C22 127.6(3) . . ?
C34 Dy1 C24 152.2(3) . . ?
C34 Dy1 C21 135.1(3) . . ?
C34 Dy1 C33 33.6(3) . . ?
C34 Dy1 C30 59.8(3) . . ?
C34 Dy1 C31 71.0(3) . . ?
C34 Dy1 C23 134.2(3) . . ?
C35 Dy1 N2 128.2(3) . . ?
C35 Dy1 C26 141.1(3) . . ?
C35 Dy1 C22 94.4(3) . . ?
C35 Dy1 C24 126.9(3) . . ?
C35 Dy1 C21 111.1(3) . . ?
C35 Dy1 C33 60.6(3) . . ?
C35 Dy1 C34 34.3(3) . . ?
C35 Dy1 C30 33.6(3) . . ?
C35 Dy1 C31 61.0(3) . . ?
C35 Dy1 C23 101.4(3) . . ?
C30 Dy1 C26 133.2(3) . . ?
C30 Dy1 C22 81.6(3) . . ?
C30 Dy1 C24 95.4(3) . . ?
C30 Dy1 C21 108.8(3) . . ?
C30 Dy1 C23 75.1(3) . . ?
C31 Dy1 C26 132.9(3) . . ?
C31 Dy1 C22 96.4(3) . . ?
C31 Dy1 C24 81.3(3) . . ?
C31 Dy1 C21 125.5(3) . . ?
C31 Dy1 C33 59.5(3) . . ?
C31 Dy1 C30 33.5(3) . . ?
C31 Dy1 C23 75.7(3) . . ?
C32 Dy1 N2 118.8(3) . . ?
C32 Dy1 C26 141.8(3) . . ?
C32 Dy1 C22 129.1(3) . . ?
C32 Dy1 C24 96.6(3) . . ?
C32 Dy1 C21 155.7(3) . . ?
C32 Dy1 C33 33.9(3) . . ?
C32 Dy1 C34 61.5(3) . . ?
C32 Dy1 C35 73.0(3) . . ?
C32 Dy1 C30 60.5(3) . . ?
C32 Dy1 C31 34.0(3) . . ?
C32 Dy1 C23 103.9(3) . . ?
C23 Dy1 C24 29.3(3) . . ?
C60 N4 C39 115.2(8) . . ?
C60 N3 Dy2 127.7(6) . . ?
C60 N3 C56 126.1(7) . . ?
C56 N3 Dy2 106.0(5) . . ?
C13 N2 Dy1 126.0(6) . . ?
C13 N2 C9 125.3(7) . . ?
C9 N2 Dy1 108.4(5) . . ?
C13 N1 C26 115.4(8) . . ?
N4 C60 N3 120.8(8) . . ?
N4 C60 C61 111.6(8) . . ?
N3 C60 C61 127.6(8) . . ?
N1 C26 Dy1 116.4(6) . . ?
N1 C26 C25 119.3(8) . . ?
N1 C26 C21 119.8(8) . . ?
C25 C26 Dy1 77.9(5) . . ?
C25 C26 C21 120.8(8) . . ?
C21 C26 Dy1 75.6(5) . . ?
N3 C56 C55 120.3(8) . . ?
N3 C56 C51 119.7(8) . . ?
C51 C56 C55 119.2(8) . . ?
C26 C25 Dy1 72.6(5) . . ?
C26 C25 C27 119.0(8) . . ?
C24 C25 Dy1 75.3(5) . . ?
C24 C25 C26 119.3(8) . . ?
C24 C25 C27 121.7(8) . . ?
C27 C25 Dy1 122.9(6) . . ?
Dy1 C22 H22 118.9 . . ?
C21 C22 Dy1 76.1(5) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 Dy1 76.6(5) . . ?
C23 C22 H22 119.3 . . ?
C23 C22 C21 121.4(9) . . ?
N4 C39 Dy2 116.3(6) . . ?
N4 C39 C38 119.5(8) . . ?
N4 C39 C40 120.1(8) . . ?
C38 C39 Dy2 74.6(5) . . ?
C40 C39 Dy2 78.8(5) . . ?
C40 C39 C38 120.5(8) . . ?
Dy1 C24 H24 121.3 . . ?
C25 C24 Dy1 75.7(5) . . ?
C25 C24 H24 120.4 . . ?
C25 C24 C23 119.2(9) . . ?
C23 C24 Dy1 73.8(5) . . ?
C23 C24 H24 120.4 . . ?
C26 C21 Dy1 74.3(5) . . ?
C26 C21 C19 119.1(8) . . ?
C22 C21 Dy1 74.4(5) . . ?
C22 C21 C26 118.0(9) . . ?
C22 C21 C19 122.9(8) . . ?
C19 C21 Dy1 119.5(6) . . ?
C39 C38 Dy2 75.5(5) . . ?
C39 C38 C42 119.0(8) . . ?
C37 C38 Dy2 74.0(5) . . ?
C37 C38 C39 117.9(8) . . ?
C37 C38 C42 123.1(8) . . ?
C42 C38 Dy2 120.8(6) . . ?
Dy2 C41 H41 123.3 . . ?
C36 C41 Dy2 72.4(5) . . ?
C36 C41 H41 119.4 . . ?
C36 C41 C40 121.3(9) . . ?
C40 C41 Dy2 76.3(5) . . ?
C40 C41 H41 119.4 . . ?
N2 C13 C14 127.9(8) . . ?
N1 C13 N2 121.6(8) . . ?
N1 C13 C14 110.5(8) . . ?
C51 C52 H52 119.1 . . ?
C51 C52 C53 121.8(9) . . ?
C53 C52 H52 119.1 . . ?
Dy2 C33 Dy1 109.8(3) . . ?
Dy2 C33 H33 115.9 . . ?
Dy1 C33 H33 134.4 . . ?
C34 C33 Dy2 75.3(5) . . ?
C34 C33 Dy1 70.3(5) . . ?
C34 C33 H33 120.9 . . ?
C34 C33 C32 118.3(8) . . ?
C32 C33 Dy2 78.8(5) . . ?
C32 C33 Dy1 67.7(5) . . ?
C32 C33 H33 120.9 . . ?
Dy2 C34 H34 125.7 . . ?
Dy1 C34 Dy2 110.1(3) . . ?
Dy1 C34 H34 124.2 . . ?
C33 C34 Dy2 70.1(5) . . ?
C33 C34 Dy1 76.2(5) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 Dy2 76.0(5) . . ?
C35 C34 Dy1 71.3(5) . . ?
C35 C34 C33 120.3(8) . . ?
C35 C34 H34 119.9 . . ?
Dy2 C35 H35 133.1 . . ?
Dy1 C35 Dy2 109.0(3) . . ?
Dy1 C35 H35 117.8 . . ?
C34 C35 Dy2 70.5(5) . . ?
C34 C35 Dy1 74.4(5) . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C30 120.3(8) . . ?
C30 C35 Dy2 69.7(5) . . ?
C30 C35 Dy1 78.8(5) . . ?
C30 C35 H35 119.8 . . ?
Dy2 C30 Dy1 107.3(3) . . ?
Dy2 C30 H30 118.6 . . ?
Dy1 C30 H30 134.1 . . ?
C35 C30 Dy2 76.6(5) . . ?
C35 C30 Dy1 67.6(5) . . ?
C35 C30 H30 121.0 . . ?
C35 C30 C31 117.9(8) . . ?
C31 C30 Dy2 74.8(5) . . ?
C31 C30 Dy1 70.3(5) . . ?
C31 C30 H30 121.0 . . ?
Dy2 C31 H31 125.5 . . ?
Dy1 C31 Dy2 108.2(3) . . ?
Dy1 C31 H31 126.3 . . ?
C30 C31 Dy2 71.0(5) . . ?
C30 C31 Dy1 76.2(5) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 Dy2 75.5(5) . . ?
C32 C31 Dy1 69.5(5) . . ?
C32 C31 C30 120.4(8) . . ?
C32 C31 H31 119.8 . . ?
Dy2 C32 H32 134.6 . . ?
Dy1 C32 Dy2 109.5(3) . . ?
Dy1 C32 H32 115.9 . . ?
C33 C32 Dy2 67.4(5) . . ?
C33 C32 Dy1 78.4(5) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 Dy2 71.6(5) . . ?
C31 C32 Dy1 76.5(5) . . ?
C31 C32 C33 120.3(8) . . ?
C31 C32 H32 119.9 . . ?
Dy2 C36 H36 117.3 . . ?
C41 C36 Dy2 79.3(6) . . ?
C41 C36 H36 120.0 . . ?
C41 C36 C37 120.0(9) . . ?
C37 C36 Dy2 74.1(5) . . ?
C37 C36 H36 120.0 . . ?
C39 C40 Dy2 72.2(5) . . ?
C39 C40 C45 118.5(8) . . ?
C41 C40 Dy2 75.2(5) . . ?
C41 C40 C39 119.0(8) . . ?
C41 C40 C45 122.5(8) . . ?
C45 C40 Dy2 123.7(6) . . ?
C56 C55 C57 121.8(8) . . ?
C54 C55 C56 118.9(8) . . ?
C54 C55 C57 119.3(8) . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
C8 C9 N2 118.7(8) . . ?
C4 C9 N2 120.9(8) . . ?
C4 C9 C8 120.0(8) . . ?
Dy1 C23 H23 120.2 . . ?
C22 C23 Dy1 74.4(5) . . ?
C22 C23 C24 121.2(9) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 Dy1 76.9(5) . . ?
C24 C23 H23 119.4 . . ?
C55 C57 H57 107.9 . . ?
C55 C57 C59 113.8(8) . . ?
C55 C57 C58 111.0(8) . . ?
C59 C57 H57 107.9 . . ?
C58 C57 H57 107.9 . . ?
C58 C57 C59 108.2(8) . . ?
Dy2 C37 H37 118.8 . . ?
C38 C37 Dy2 76.4(5) . . ?
C38 C37 C36 121.2(8) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 Dy2 76.2(5) . . ?
C36 C37 H37 119.4 . . ?
C15 C14 C13 107.7(7) . . ?
C16 C14 C13 107.8(7) . . ?
C16 C14 C15 107.0(8) . . ?
C17 C14 C13 118.2(7) . . ?
C17 C14 C15 107.3(7) . . ?
C17 C14 C16 108.3(8) . . ?
C56 C51 C49 120.7(8) . . ?
C52 C51 C56 119.5(8) . . ?
C52 C51 C49 119.7(8) . . ?
C9 C8 C10 121.2(8) . . ?
C7 C8 C9 118.4(9) . . ?
C7 C8 C10 120.5(8) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C2 H2 107.9 . . ?
C4 C2 C1 110.8(8) . . ?
C3 C2 H2 107.9 . . ?
C3 C2 C4 112.9(8) . . ?
C3 C2 C1 109.2(8) . . ?
C1 C2 H2 107.9 . . ?
C55 C54 H54 119.2 . . ?
C55 C54 C53 121.6(9) . . ?
C53 C54 H54 119.2 . . ?
C8 C10 H10 107.3 . . ?
C8 C10 C11 113.1(8) . . ?
C8 C10 C12 112.7(8) . . ?
C11 C10 H10 107.3 . . ?
C12 C10 H10 107.3 . . ?
C12 C10 C11 108.8(8) . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
C9 C4 C2 122.0(8) . . ?
C5 C4 C9 119.5(9) . . ?
C5 C4 C2 118.5(9) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C7 H7 119.1 . . ?
C6 C7 C8 121.8(9) . . ?
C6 C7 H7 119.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C25 C27 H27 107.1 . . ?
C25 C27 C28 113.9(8) . . ?
C29 C27 C25 110.3(8) . . ?
C29 C27 H27 107.1 . . ?
C29 C27 C28 111.0(9) . . ?
C28 C27 H27 107.1 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.1(10) . . ?
C6 C5 H5 119.9 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C7 C6 C5 120.1(10) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C64 C61 C60 117.0(8) . . ?
C64 C61 C62 108.5(9) . . ?
C64 C61 C63 108.4(9) . . ?
C62 C61 C60 108.1(8) . . ?
C63 C61 C60 107.0(9) . . ?
C63 C61 C62 107.6(10) . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
C21 C19 H19 107.1 . . ?
C21 C19 C18 113.5(8) . . ?
C20 C19 C21 111.0(8) . . ?
C20 C19 H19 107.1 . . ?
C20 C19 C18 110.7(8) . . ?
C18 C19 H19 107.1 . . ?
C51 C49 H49 104.8 . . ?
C48 C49 C51 114.4(8) . . ?
C48 C49 H49 104.8 . . ?
C50 C49 C51 113.8(9) . . ?
C50 C49 H49 104.8 . . ?
C50 C49 C48 112.8(9) . . ?
C38 C42 C43 109.4(8) . . ?
C38 C42 H42 108.2 . . ?
C38 C42 C44 112.8(8) . . ?
C43 C42 H42 108.2 . . ?
C43 C42 C44 110.0(8) . . ?
C44 C42 H42 108.2 . . ?
C40 C45 C46 109.7(8) . . ?
C40 C45 H45 107.6 . . ?
C46 C45 H45 107.6 . . ?
C47 C45 C40 113.7(9) . . ?
C47 C45 C46 110.5(9) . . ?
C47 C45 H45 107.6 . . ?
C52 C53 C54 118.9(9) . . ?
C52 C53 H53 120.6 . . ?
C54 C53 H53 120.6 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H66A C66 H66B 108.0 . . ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 C67 110.9(18) . . ?
C66 C67 H67A 107.8 . . ?
C66 C67 H67B 107.8 . . ?
C67 C67 C66 117.8(19) 3_566 . ?
C67 C67 H67A 107.8 3_566 . ?
C67 C67 H67B 107.8 3_566 . ?
H67A C67 H67B 107.2 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy2 N3 C60 N4 -1.6(12) . . . . ?
Dy2 N3 C60 C61 -178.9(7) . . . . ?
Dy2 N3 C56 C55 -94.8(8) . . . . ?
Dy2 N3 C56 C51 75.1(8) . . . . ?
Dy2 C39 C38 C37 -62.7(7) . . . . ?
Dy2 C39 C38 C42 117.4(8) . . . . ?
Dy2 C39 C40 C41 61.0(8) . . . . ?
Dy2 C39 C40 C45 -119.3(8) . . . . ?
Dy2 C38 C37 C36 -64.4(8) . . . . ?
Dy2 C38 C42 C43 164.9(6) . . . . ?
Dy2 C38 C42 C44 -72.4(9) . . . . ?
Dy2 C41 C36 C37 64.5(8) . . . . ?
Dy2 C41 C40 C39 -59.5(8) . . . . ?
Dy2 C41 C40 C45 120.9(8) . . . . ?
Dy2 C33 C34 Dy1 -117.7(3) . . . . ?
Dy2 C33 C34 C35 -59.5(7) . . . . ?
Dy2 C33 C32 Dy1 117.0(3) . . . . ?
Dy2 C33 C32 C31 50.3(8) . . . . ?
Dy2 C34 C35 Dy1 -117.3(3) . . . . ?
Dy2 C34 C35 C30 -50.7(7) . . . . ?
Dy2 C35 C30 Dy1 -115.4(3) . . . . ?
Dy2 C35 C30 C31 -64.4(7) . . . . ?
Dy2 C30 C31 Dy1 -115.1(3) . . . . ?
Dy2 C30 C31 C32 -59.3(8) . . . . ?
Dy2 C31 C32 Dy1 -116.2(3) . . . . ?
Dy2 C31 C32 C33 -48.5(8) . . . . ?
Dy2 C36 C37 C38 64.5(8) . . . . ?
Dy2 C40 C45 C46 -158.8(7) . . . . ?
Dy2 C40 C45 C47 76.9(10) . . . . ?
Dy1 N2 C13 N1 -2.0(12) . . . . ?
Dy1 N2 C13 C14 179.2(6) . . . . ?
Dy1 N2 C9 C8 78.5(8) . . . . ?
Dy1 N2 C9 C4 -94.5(8) . . . . ?
Dy1 C26 C25 C24 61.2(8) . . . . ?
Dy1 C26 C25 C27 -118.5(8) . . . . ?
Dy1 C26 C21 C22 -62.3(8) . . . . ?
Dy1 C26 C21 C19 115.4(8) . . . . ?
Dy1 C25 C24 C23 61.8(8) . . . . ?
Dy1 C25 C27 C29 -167.6(7) . . . . ?
Dy1 C25 C27 C28 66.8(10) . . . . ?
Dy1 C22 C21 C26 62.2(8) . . . . ?
Dy1 C22 C21 C19 -115.4(8) . . . . ?
Dy1 C22 C23 C24 -63.7(8) . . . . ?
Dy1 C24 C23 C22 62.5(8) . . . . ?
Dy1 C21 C19 C20 162.0(6) . . . . ?
Dy1 C21 C19 C18 -72.5(9) . . . . ?
Dy1 C33 C34 Dy2 117.7(3) . . . . ?
Dy1 C33 C34 C35 58.2(7) . . . . ?
Dy1 C33 C32 Dy2 -117.0(3) . . . . ?
Dy1 C33 C32 C31 -66.7(8) . . . . ?
Dy1 C34 C35 Dy2 117.3(3) . . . . ?
Dy1 C34 C35 C30 66.5(7) . . . . ?
Dy1 C35 C30 Dy2 115.4(3) . . . . ?
Dy1 C35 C30 C31 50.9(7) . . . . ?
Dy1 C30 C31 Dy2 115.1(3) . . . . ?
Dy1 C30 C31 C32 55.8(8) . . . . ?
Dy1 C31 C32 Dy2 116.2(3) . . . . ?
Dy1 C31 C32 C33 67.7(8) . . . . ?
N4 C60 C61 C64 -176.3(8) . . . . ?
N4 C60 C61 C62 60.9(11) . . . . ?
N4 C60 C61 C63 -54.7(11) . . . . ?
N4 C39 C38 Dy2 -111.8(8) . . . . ?
N4 C39 C38 C37 -174.5(8) . . . . ?
N4 C39 C38 C42 5.6(12) . . . . ?
N4 C39 C40 Dy2 114.0(8) . . . . ?
N4 C39 C40 C41 175.0(8) . . . . ?
N4 C39 C40 C45 -5.3(13) . . . . ?
N3 C60 C61 C64 1.2(14) . . . . ?
N3 C60 C61 C62 -121.5(10) . . . . ?
N3 C60 C61 C63 122.9(11) . . . . ?
N3 C56 C55 C57 -10.4(13) . . . . ?
N3 C56 C55 C54 170.5(8) . . . . ?
N3 C56 C51 C52 -172.0(8) . . . . ?
N3 C56 C51 C49 9.9(13) . . . . ?
N2 C13 C14 C15 126.7(9) . . . . ?
N2 C13 C14 C16 -118.1(10) . . . . ?
N2 C13 C14 C17 5.0(13) . . . . ?
N2 C9 C8 C10 2.2(12) . . . . ?
N2 C9 C8 C7 -176.2(8) . . . . ?
N2 C9 C4 C2 -5.5(13) . . . . ?
N2 C9 C4 C5 174.7(8) . . . . ?
N1 C26 C25 Dy1 113.6(8) . . . . ?
N1 C26 C25 C24 174.8(8) . . . . ?
N1 C26 C25 C27 -4.9(12) . . . . ?
N1 C26 C21 Dy1 -112.4(8) . . . . ?
N1 C26 C21 C22 -174.7(8) . . . . ?
N1 C26 C21 C19 3.0(13) . . . . ?
N1 C13 C14 C15 -52.2(10) . . . . ?
N1 C13 C14 C16 63.0(10) . . . . ?
N1 C13 C14 C17 -173.9(8) . . . . ?
C60 N4 C39 Dy2 5.8(9) . . . . ?
C60 N4 C39 C38 92.3(10) . . . . ?
C60 N4 C39 C40 -86.3(10) . . . . ?
C60 N3 C56 C55 79.8(11) . . . . ?
C60 N3 C56 C51 -110.2(10) . . . . ?
C26 N1 C13 N2 -3.8(12) . . . . ?
C26 N1 C13 C14 175.2(7) . . . . ?
C26 C25 C24 Dy1 -59.9(7) . . . . ?
C26 C25 C24 C23 1.9(13) . . . . ?
C26 C25 C27 C29 -80.4(10) . . . . ?
C26 C25 C27 C28 154.0(9) . . . . ?
C26 C21 C19 C20 74.4(11) . . . . ?
C26 C21 C19 C18 -160.2(9) . . . . ?
C56 N3 C60 N4 -175.1(8) . . . . ?
C56 N3 C60 C61 7.6(14) . . . . ?
C56 C55 C57 C59 -131.0(10) . . . . ?
C56 C55 C57 C58 106.7(10) . . . . ?
C56 C55 C54 C53 0.2(14) . . . . ?
C56 C51 C49 C48 -144.3(10) . . . . ?
C56 C51 C49 C50 83.9(13) . . . . ?
C25 C26 C21 Dy1 66.1(7) . . . . ?
C25 C26 C21 C22 3.8(13) . . . . ?
C25 C26 C21 C19 -178.5(8) . . . . ?
C25 C24 C23 Dy1 -62.8(8) . . . . ?
C25 C24 C23 C22 -0.3(14) . . . . ?
C22 C21 C19 C20 -108.0(10) . . . . ?
C22 C21 C19 C18 17.4(13) . . . . ?
C39 N4 C60 N3 -3.3(12) . . . . ?
C39 N4 C60 C61 174.4(7) . . . . ?
C39 C38 C37 Dy2 63.4(7) . . . . ?
C39 C38 C37 C36 -1.0(13) . . . . ?
C39 C38 C42 C43 75.2(10) . . . . ?
C39 C38 C42 C44 -162.1(8) . . . . ?
C39 C40 C45 C46 -72.0(11) . . . . ?
C39 C40 C45 C47 163.7(9) . . . . ?
C24 C25 C27 C29 99.8(11) . . . . ?
C24 C25 C27 C28 -25.8(13) . . . . ?
C21 C26 C25 Dy1 -65.0(7) . . . . ?
C21 C26 C25 C24 -3.7(13) . . . . ?
C21 C26 C25 C27 176.5(8) . . . . ?
C21 C22 C23 Dy1 64.2(8) . . . . ?
C21 C22 C23 C24 0.5(14) . . . . ?
C38 C39 C40 Dy2 -64.5(8) . . . . ?
C38 C39 C40 C41 -3.5(13) . . . . ?
C38 C39 C40 C45 176.2(8) . . . . ?
C41 C36 C37 Dy2 -67.2(8) . . . . ?
C41 C36 C37 C38 -2.7(14) . . . . ?
C41 C40 C45 C46 107.6(10) . . . . ?
C41 C40 C45 C47 -16.6(13) . . . . ?
C13 N2 C9 C8 -108.0(10) . . . . ?
C13 N2 C9 C4 79.0(11) . . . . ?
C13 N1 C26 Dy1 6.9(10) . . . . ?
C13 N1 C26 C25 -83.7(10) . . . . ?
C13 N1 C26 C21 94.9(10) . . . . ?
C52 C51 C49 C48 37.6(13) . . . . ?
C52 C51 C49 C50 -94.2(12) . . . . ?
C33 C34 C35 Dy2 56.6(7) . . . . ?
C33 C34 C35 Dy1 -60.6(7) . . . . ?
C33 C34 C35 C30 5.9(13) . . . . ?
C34 C33 C32 Dy2 -66.4(7) . . . . ?
C34 C33 C32 Dy1 50.6(7) . . . . ?
C34 C33 C32 C31 -16.1(13) . . . . ?
C34 C35 C30 Dy2 51.1(7) . . . . ?
C34 C35 C30 Dy1 -64.3(7) . . . . ?
C34 C35 C30 C31 -13.3(12) . . . . ?
C35 C30 C31 Dy2 65.4(7) . . . . ?
C35 C30 C31 Dy1 -49.7(7) . . . . ?
C35 C30 C31 C32 6.1(13) . . . . ?
C30 C31 C32 Dy2 57.1(8) . . . . ?
C30 C31 C32 Dy1 -59.0(8) . . . . ?
C30 C31 C32 C33 8.6(13) . . . . ?
C32 C33 C34 Dy2 68.3(7) . . . . ?
C32 C33 C34 Dy1 -49.4(7) . . . . ?
C32 C33 C34 C35 8.8(12) . . . . ?
C36 C41 C40 Dy2 59.2(8) . . . . ?
C36 C41 C40 C39 -0.2(14) . . . . ?
C36 C41 C40 C45 -179.9(9) . . . . ?
C40 C39 C38 Dy2 66.7(8) . . . . ?
C40 C39 C38 C37 4.1(13) . . . . ?
C40 C39 C38 C42 -175.9(8) . . . . ?
C40 C41 C36 Dy2 -61.1(8) . . . . ?
C40 C41 C36 C37 3.3(14) . . . . ?
C55 C56 C51 C52 -2.0(13) . . . . ?
C55 C56 C51 C49 179.9(8) . . . . ?
C55 C54 C53 C52 0.5(15) . . . . ?
C9 N2 C13 N1 -174.3(8) . . . . ?
C9 N2 C13 C14 6.9(14) . . . . ?
C9 C8 C10 C11 -151.2(9) . . . . ?
C9 C8 C10 C12 84.9(10) . . . . ?
C9 C8 C7 C6 1.4(14) . . . . ?
C9 C4 C5 C6 1.4(14) . . . . ?
C23 C22 C21 Dy1 -64.4(8) . . . . ?
C23 C22 C21 C26 -2.2(14) . . . . ?
C23 C22 C21 C19 -179.8(9) . . . . ?
C57 C55 C54 C53 -178.9(9) . . . . ?
C37 C38 C42 C43 -104.8(10) . . . . ?
C37 C38 C42 C44 18.0(13) . . . . ?
C51 C56 C55 C57 179.7(8) . . . . ?
C51 C56 C55 C54 0.5(13) . . . . ?
C51 C52 C53 C54 -2.1(15) . . . . ?
C8 C9 C4 C2 -178.4(8) . . . . ?
C8 C9 C4 C5 1.8(13) . . . . ?
C8 C7 C6 C5 1.7(15) . . . . ?
C2 C4 C5 C6 -178.5(9) . . . . ?
C54 C55 C57 C59 48.2(12) . . . . ?
C54 C55 C57 C58 -74.1(11) . . . . ?
C10 C8 C7 C6 -177.0(9) . . . . ?
C4 C9 C8 C10 175.2(8) . . . . ?
C4 C9 C8 C7 -3.2(13) . . . . ?
C4 C5 C6 C7 -3.2(15) . . . . ?
C7 C8 C10 C11 27.2(12) . . . . ?
C7 C8 C10 C12 -96.7(11) . . . . ?
C3 C2 C4 C9 -135.6(9) . . . . ?
C3 C2 C4 C5 44.2(12) . . . . ?
C27 C25 C24 Dy1 119.9(8) . . . . ?
C27 C25 C24 C23 -178.3(9) . . . . ?
C42 C38 C37 Dy2 -116.6(8) . . . . ?
C42 C38 C37 C36 179.0(8) . . . . ?
C53 C52 C51 C56 2.8(14) . . . . ?
C53 C52 C51 C49 -179.1(9) . . . . ?
C1 C2 C4 C9 101.6(10) . . . . ?
C1 C2 C4 C5 -78.5(11) . . . . ?
C65 C66 C67 C67 87(3) . . . 3_566 ?

_platon_squeeze_special_details  ?
_platon_squeeze_void_probe_radius 1.20
# end Validation Reply Form
_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 2.113
_oxdiff_exptl_absorpt_empirical_full_min 0.448
# start Validation Reply Form
_vrf_PLAT971_crepw025_auto       
;
PROBLEM: Check Calcd Resid. Dens.  0.89Ang From Dy1             4.61 eA-3  
RESPONSE: The residual electron density around Dy atoms is caused by their
 heavy atom effect.
;
_vrf_PLAT972_crepw025_auto       
;
PROBLEM: Check Calcd Resid. Dens.  0.92Ang From Dy2            -3.33 eA-3  
RESPONSE: The residual electron density around Dy atoms is caused by their
 heavy atom effect.
;
####################################################################### 
# 
# 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_crepw17_auto
_database_code_depnum_ccdc_archive 'CCDC 2370383'
loop_
_audit_author_name
_audit_author_address
'Peng-Bo JIn'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2024-11-13 deposited with the CCDC.	2024-12-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C67 H99 N4 Y2'
_chemical_formula_weight         1138.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   10.83980(10)
_cell_length_b                   38.9679(2)
_cell_length_c                   15.00510(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.0290(10)
_cell_angle_gamma                90
_cell_volume                     6121.42(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    42400
_cell_measurement_theta_min      2.2560
_cell_measurement_theta_max      79.7930

_exptl_crystal_description       octahedral
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             2428
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    2.835
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73750
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62803
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.268
_diffrn_reflns_theta_max         80.135
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13087
_reflns_number_gt                12156
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+7.4059P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13087
_refine_ls_number_parameters     713
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1052
_refine_ls_wR_factor_gt          0.1019
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y001 Y 0.54885(2) 0.32642(2) 0.44709(2) 0.01639(6) Uani 1 1 d . . . . .
Y002 Y 0.43943(2) 0.36687(2) 0.18901(2) 0.01575(6) Uani 1 1 d . . . . .
N003 N 0.26221(17) 0.40433(5) 0.11419(13) 0.0161(3) Uani 1 1 d . . . . .
N004 N 0.30960(18) 0.40876(5) -0.02776(13) 0.0180(4) Uani 1 1 d . . . . .
N005 N 0.62126(17) 0.35004(5) 0.60175(13) 0.0171(4) Uani 1 1 d . . . . .
N006 N 0.60288(18) 0.30129(5) 0.68578(13) 0.0194(4) Uani 1 1 d . . . . .
C007 C 0.4063(2) 0.38533(6) 0.00780(14) 0.0178(4) Uani 1 1 d . . . . .
C008 C 0.5311(2) 0.39695(6) 0.05292(15) 0.0202(4) Uani 1 1 d . . . . .
C009 C 0.6313(2) 0.33405(6) 0.68358(15) 0.0182(4) Uani 1 1 d . . . . .
C00A C 0.2369(2) 0.41695(5) 0.02655(15) 0.0164(4) Uani 1 1 d . . . . .
C00B C 0.5387(2) 0.40952(6) 0.59003(15) 0.0199(4) Uani 1 1 d . . . . .
C00C C 0.6381(2) 0.38587(6) 0.58911(14) 0.0176(4) Uani 1 1 d . . . . .
C00D C 0.3706(2) 0.34967(6) 0.33285(15) 0.0189(4) Uani 1 1 d . . . . .
C00E C 0.1945(2) 0.41390(6) 0.18022(15) 0.0176(4) Uani 1 1 d . . . . .
C00F C 0.6237(2) 0.37239(7) 0.09345(16) 0.0237(5) Uani 1 1 d . . . . .
H H 0.707587 0.379705 0.124119 0.028 Uiso 1 1 calc R U . . .
C00G C 0.5906(2) 0.37362(6) 0.33900(16) 0.0199(4) Uani 1 1 d . . . . .
C00H C 0.3190(2) 0.47077(6) 0.21112(16) 0.0226(5) Uani 1 1 d . . . . .
HA H 0.332420 0.465218 0.149230 0.027 Uiso 1 1 calc R U . . .
C00I C 0.6340(2) 0.25703(6) 0.47506(18) 0.0252(5) Uani 1 1 d . . . . .
HB H 0.698579 0.247610 0.450017 0.030 Uiso 1 1 calc R U . . .
C00J C 0.3992(2) 0.31960(6) 0.28280(16) 0.0200(4) Uani 1 1 d . . . . .
C00K C 0.4638(2) 0.37749(6) 0.35450(15) 0.0188(4) Uani 1 1 d . . . . .
C00L C 0.6286(2) 0.33979(6) 0.31243(16) 0.0215(4) Uani 1 1 d . . . . .
C00M C 0.7483(2) 0.39713(6) 0.56359(15) 0.0205(4) Uani 1 1 d . . . . .
C00N C 0.0579(2) 0.42409(7) -0.11645(17) 0.0256(5) Uani 1 1 d . . . . .
HC H 0.119806 0.419681 -0.152483 0.038 Uiso 1 1 calc R U . . .
HD H -0.009332 0.439359 -0.151273 0.038 Uiso 1 1 calc R U . . .
HE H 0.019825 0.402359 -0.104240 0.038 Uiso 1 1 calc R U . . .
C00O C 0.1087(2) 0.39014(6) 0.20371(16) 0.0210(4) Uani 1 1 d . . . . .
C00P C 0.5065(3) 0.25670(6) 0.42235(16) 0.0255(5) Uani 1 1 d . . . . .
HF H 0.485857 0.248234 0.360881 0.031 Uiso 1 1 calc R U . . .
C00Q C 0.7564(2) 0.43147(6) 0.53933(17) 0.0250(5) Uani 1 1 d . . . . .
HG H 0.830588 0.439228 0.522821 0.030 Uiso 1 1 calc R U . . .
C00R C 0.3769(2) 0.34960(6) 0.00074(15) 0.0199(4) Uani 1 1 d . . . . .
C00S C 0.2706(3) 0.50793(6) 0.20765(18) 0.0304(5) Uani 1 1 d . . . . .
HH H 0.185961 0.509486 0.164224 0.046 Uiso 1 1 calc R U . . .
HI H 0.330046 0.523119 0.187298 0.046 Uiso 1 1 calc R U . . .
HJ H 0.264992 0.514898 0.269233 0.046 Uiso 1 1 calc R U . . .
C00T C 0.2238(2) 0.44490(6) 0.23050(16) 0.0204(4) Uani 1 1 d . . . . .
C00U C 0.5512(2) 0.44340(6) 0.56414(18) 0.0256(5) Uani 1 1 d . . . . .
HK H 0.484559 0.459261 0.563843 0.031 Uiso 1 1 calc R U . . .
C00V C 0.6673(2) 0.27098(6) 0.56362(16) 0.0209(4) Uani 1 1 d . . . . .
C00W C 0.5306(2) 0.31416(6) 0.27870(16) 0.0213(4) Uani 1 1 d . . . . .
C00X C 0.4723(2) 0.32607(6) 0.04185(16) 0.0232(5) Uani 1 1 d . . . . .
HL H 0.454282 0.302174 0.037628 0.028 Uiso 1 1 calc R U . . .
C00Y C 0.5692(2) 0.28493(6) 0.60055(15) 0.0182(4) Uani 1 1 d . . . . .
C00Z C 0.5586(2) 0.43523(6) 0.05776(17) 0.0241(5) Uani 1 1 d . . . . .
HM H 0.484510 0.446960 0.072851 0.029 Uiso 1 1 calc R U . . .
C010 C 0.4099(2) 0.26882(6) 0.46027(16) 0.0233(5) Uani 1 1 d . . . . .
HN H 0.323439 0.267559 0.425172 0.028 Uiso 1 1 calc R U . . .
C011 C 0.5946(2) 0.33758(7) 0.08937(16) 0.0246(5) Uani 1 1 d . . . . .
HO H 0.657840 0.321468 0.118873 0.030 Uiso 1 1 calc R U . . .
C012 C 0.6589(3) 0.45450(6) 0.53877(19) 0.0283(5) Uani 1 1 d . . . . .
HP H 0.665723 0.477695 0.521167 0.034 Uiso 1 1 calc R U . . .
C013 C 0.1264(2) 0.44127(6) -0.02389(16) 0.0198(4) Uani 1 1 d . . . . .
C014 C 0.3359(2) 0.29572(6) 0.59331(18) 0.0246(5) Uani 1 1 d . . . . .
HQ H 0.366101 0.317845 0.625372 0.029 Uiso 1 1 calc R U . . .
C015 C 0.3188(3) 0.26987(7) 0.66626(18) 0.0283(5) Uani 1 1 d . . . . .
HR H 0.289417 0.247899 0.636472 0.042 Uiso 1 1 calc R U . . .
HS H 0.255434 0.278635 0.696749 0.042 Uiso 1 1 calc R U . . .
HT H 0.400565 0.266559 0.712180 0.042 Uiso 1 1 calc R U . . .
C016 C 0.4186(2) 0.39897(6) 0.61799(17) 0.0247(5) Uani 1 1 d . . . . .
HU H 0.433877 0.375666 0.646626 0.030 Uiso 1 1 calc R U . . .
C017 C 0.4388(2) 0.28283(6) 0.54953(16) 0.0194(4) Uani 1 1 d . . . . .
C018 C 0.0826(2) 0.35533(6) 0.15630(17) 0.0238(5) Uani 1 1 d . . . . .
HV H 0.163536 0.347903 0.141751 0.029 Uiso 1 1 calc R U . . .
C019 C 0.1632(3) 0.45201(7) 0.29996(18) 0.0286(5) Uani 1 1 d . . . . .
HW H 0.182805 0.472692 0.334244 0.034 Uiso 1 1 calc R U . . .
C01A C 0.0238(2) 0.45030(6) 0.02622(17) 0.0248(5) Uani 1 1 d . . . . .
HX H -0.013504 0.429144 0.043089 0.037 Uiso 1 1 calc R U . . .
HY H -0.043246 0.464075 -0.014589 0.037 Uiso 1 1 calc R U . . .
HZ H 0.062702 0.463445 0.082122 0.037 Uiso 1 1 calc R U . . .
C01B C 0.7199(2) 0.38710(7) 0.79107(16) 0.0258(5) Uani 1 1 d . . . . .
H1 H 0.786383 0.390698 0.758507 0.039 Uiso 1 1 calc R U . . .
H2 H 0.753505 0.393057 0.856324 0.039 Uiso 1 1 calc R U . . .
H3 H 0.646154 0.401687 0.763671 0.039 Uiso 1 1 calc R U . . .
C01C C 0.8039(2) 0.27193(6) 0.62278(19) 0.0260(5) Uani 1 1 d . . . . .
H4 H 0.819005 0.295264 0.651295 0.031 Uiso 1 1 calc R U . . .
C01D C 0.2438(2) 0.33838(6) -0.05167(17) 0.0233(5) Uani 1 1 d . . . . .
H5 H 0.182527 0.355864 -0.039652 0.028 Uiso 1 1 calc R U . . .
C01E C 0.1869(2) 0.47473(6) -0.04726(18) 0.0259(5) Uani 1 1 d . . . . .
H6 H 0.228127 0.486850 0.009917 0.039 Uiso 1 1 calc R U . . .
H7 H 0.120314 0.489335 -0.085612 0.039 Uiso 1 1 calc R U . . .
H8 H 0.250666 0.469280 -0.080969 0.039 Uiso 1 1 calc R U . . .
C01F C 0.8206(2) 0.24578(7) 0.7017(2) 0.0324(6) Uani 1 1 d . . . . .
H9 H 0.755008 0.249674 0.734923 0.049 Uiso 1 1 calc R U . . .
H10 H 0.905408 0.248516 0.744265 0.049 Uiso 1 1 calc R U . . .
H11 H 0.811949 0.222490 0.676216 0.049 Uiso 1 1 calc R U . . .
C01G C 0.0751(3) 0.42956(8) 0.31987(19) 0.0335(6) Uani 1 1 d . . . . .
H12 H 0.033333 0.435134 0.366340 0.040 Uiso 1 1 calc R U . . .
C01H C 0.4485(3) 0.46796(7) 0.2821(2) 0.0329(6) Uani 1 1 d . . . . .
H13 H 0.507672 0.484793 0.267634 0.049 Uiso 1 1 calc R U . . .
H14 H 0.482989 0.444802 0.280112 0.049 Uiso 1 1 calc R U . . .
H15 H 0.437817 0.472481 0.343863 0.049 Uiso 1 1 calc R U . . .
C01I C 0.8579(3) 0.37270(7) 0.5622(2) 0.0319(5) Uani 1 1 d . U . . .
H16 H 0.816920 0.349574 0.550545 0.038 Uiso 1 1 calc R U . . .
C01J C 0.6790(3) 0.44530(8) 0.1322(2) 0.0369(6) Uani 1 1 d . . . . .
H17 H 0.676084 0.435016 0.191248 0.055 Uiso 1 1 calc R U . . .
H18 H 0.683153 0.470339 0.138391 0.055 Uiso 1 1 calc R U . . .
H19 H 0.754717 0.436986 0.114661 0.055 Uiso 1 1 calc R U . . .
C01K C 0.0480(2) 0.39898(7) 0.27201(18) 0.0288(5) Uani 1 1 d . . . . .
H20 H -0.012873 0.383736 0.285815 0.035 Uiso 1 1 calc R U . . .
C01L C 0.6786(3) 0.34928(7) 0.78275(17) 0.0287(5) Uani 1 1 d . . . . .
C01M C 0.0468(3) 0.32724(8) 0.2164(2) 0.0364(6) Uani 1 1 d . . . . .
H21 H 0.108804 0.327045 0.276962 0.055 Uiso 1 1 calc R U . . .
H22 H 0.047246 0.304891 0.186563 0.055 Uiso 1 1 calc R U . . .
H23 H -0.038724 0.331795 0.224264 0.055 Uiso 1 1 calc R U . . .
C01N C 0.2028(3) 0.30356(7) -0.0223(2) 0.0357(6) Uani 1 1 d . . . . .
H24 H 0.253230 0.285379 -0.041168 0.054 Uiso 1 1 calc R U . . .
H25 H 0.111989 0.299862 -0.051841 0.054 Uiso 1 1 calc R U . . .
H26 H 0.216993 0.303094 0.044882 0.054 Uiso 1 1 calc R U . . .
C01O C -0.0203(2) 0.35696(8) 0.06477(19) 0.0309(5) Uani 1 1 d . . . . .
H27 H -0.100739 0.364878 0.075975 0.046 Uiso 1 1 calc R U . . .
H28 H -0.032417 0.334088 0.036724 0.046 Uiso 1 1 calc R U . . .
H29 H 0.006454 0.372973 0.022983 0.046 Uiso 1 1 calc R U . . .
C01P C 0.3865(3) 0.42333(8) 0.6893(2) 0.0356(6) Uani 1 1 d . . . . .
H30 H 0.461319 0.425760 0.742061 0.053 Uiso 1 1 calc R U . . .
H31 H 0.315073 0.413925 0.710317 0.053 Uiso 1 1 calc R U . . .
H32 H 0.362721 0.445856 0.660990 0.053 Uiso 1 1 calc R U . . .
C01Q C 0.3036(3) 0.39648(10) 0.5346(2) 0.0424(7) Uani 1 1 d . . . . .
H33 H 0.288368 0.418819 0.503719 0.064 Uiso 1 1 calc R U . . .
H34 H 0.228099 0.389728 0.554873 0.064 Uiso 1 1 calc R U . . .
H35 H 0.320334 0.379272 0.491552 0.064 Uiso 1 1 calc R U . . .
C01R C 0.5664(3) 0.44824(7) -0.03741(19) 0.0326(6) Uani 1 1 d . . . . .
H36 H 0.640743 0.438027 -0.052947 0.049 Uiso 1 1 calc R U . . .
H37 H 0.574701 0.473287 -0.035876 0.049 Uiso 1 1 calc R U . . .
H38 H 0.488533 0.441689 -0.084058 0.049 Uiso 1 1 calc R U . . .
C01S C 0.2072(3) 0.30244(8) 0.5234(2) 0.0373(6) Uani 1 1 d . . . . .
H39 H 0.170815 0.280643 0.496189 0.056 Uiso 1 1 calc R U . . .
H40 H 0.220107 0.317663 0.474612 0.056 Uiso 1 1 calc R U . . .
H41 H 0.148561 0.313306 0.554777 0.056 Uiso 1 1 calc R U . . .
C01T C 0.9042(3) 0.26612(9) 0.5692(3) 0.0426(7) Uani 1 1 d . . . . .
H42 H 0.896108 0.242744 0.544300 0.064 Uiso 1 1 calc R U . . .
H43 H 0.989655 0.269243 0.610599 0.064 Uiso 1 1 calc R U . . .
H44 H 0.891142 0.282648 0.518397 0.064 Uiso 1 1 calc R U . . .
C01U C 0.5677(4) 0.34538(9) 0.8302(2) 0.0489(9) Uani 1 1 d . . . . .
H45 H 0.493996 0.358840 0.796395 0.073 Uiso 1 1 calc R U . . .
H46 H 0.595722 0.353687 0.893927 0.073 Uiso 1 1 calc R U . . .
H47 H 0.543448 0.321151 0.830237 0.073 Uiso 1 1 calc R U . . .
C01V C 0.2329(3) 0.33880(9) -0.15575(19) 0.0381(6) Uani 1 1 d . . . . .
H48 H 0.254965 0.361676 -0.173967 0.057 Uiso 1 1 calc R U . . .
H49 H 0.145155 0.333169 -0.189615 0.057 Uiso 1 1 calc R U . . .
H50 H 0.291629 0.321824 -0.170110 0.057 Uiso 1 1 calc R U . . .
C01W C 0.9181(3) 0.37811(10) 0.4831(2) 0.0426(7) Uani 1 1 d . . . . .
H51 H 0.851339 0.378460 0.424828 0.064 Uiso 1 1 calc R U . . .
H52 H 0.977952 0.359368 0.481909 0.064 Uiso 1 1 calc R U . . .
H53 H 0.964126 0.400010 0.491239 0.064 Uiso 1 1 calc R U . . .
C01X C 0.7906(4) 0.32742(9) 0.8349(3) 0.0605(12) Uani 1 1 d . . . . .
H54 H 0.764586 0.303273 0.832178 0.091 Uiso 1 1 calc R U . . .
H55 H 0.817103 0.334860 0.899490 0.091 Uiso 1 1 calc R U . . .
H56 H 0.862054 0.330064 0.806737 0.091 Uiso 1 1 calc R U . . .
C01Y C 0.9378(4) 0.50802(10) 0.4849(3) 0.0575(9) Uani 1 1 d . . . . .
H01A H 0.949632 0.533231 0.486680 0.069 Uiso 1 1 calc R U . . .
H01B H 0.887837 0.502149 0.529411 0.069 Uiso 1 1 calc R U . . .
C01Z C 0.8612(4) 0.49807(11) 0.3897(4) 0.0612(10) Uani 1 1 d D . . . .
C3 C 0.8962(10) 0.5153(2) 0.3223(6) 0.141(3) Uani 1 1 d . . . . .
H3A H 0.840238 0.508790 0.262311 0.212 Uiso 1 1 calc R U . . .
H3B H 0.984826 0.509563 0.323954 0.212 Uiso 1 1 calc R U . . .
H3C H 0.889121 0.540012 0.331778 0.212 Uiso 1 1 calc R U . . .
C1 C 0.9525(4) 0.36923(13) 0.6497(3) 0.0659(10) Uani 1 1 d . U . . .
H57 H 0.997430 0.391082 0.665914 0.099 Uiso 1 1 calc R U . . .
H58 H 1.013861 0.351326 0.644833 0.099 Uiso 1 1 calc R U . . .
H59 H 0.910078 0.362929 0.697666 0.099 Uiso 1 1 calc R U . . .
H60 H 0.652(3) 0.3913(8) 0.363(2) 0.022(7) Uiso 1 1 d . . . . .
H61 H 0.290(3) 0.3556(7) 0.330(2) 0.018(7) Uiso 1 1 d . . . . .
H62 H 0.708(3) 0.3365(8) 0.296(2) 0.026(7) Uiso 1 1 d . . . . .
H63 H 0.347(3) 0.3012(8) 0.273(2) 0.021(7) Uiso 1 1 d . . . . .
H64 H 0.443(3) 0.3980(8) 0.380(2) 0.027(8) Uiso 1 1 d . . . . .
H65 H 0.551(3) 0.2929(9) 0.249(2) 0.035(9) Uiso 1 1 d . . . . .
H01C H 0.7691(10) 0.5023(14) 0.377(4) 0.091(17) Uiso 1 1 d D . . . .
H01D H 0.855(5) 0.4688(14) 0.387(4) 0.087(16) Uiso 1 1 d . . . . .


_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
Y001 C00D 2.403(2) . ?
Y001 N005 2.4300(18) . ?
Y001 C00L 2.451(2) . ?
Y001 C00K 2.465(2) . ?
Y001 C00W 2.528(2) . ?
Y001 C00G 2.569(2) . ?
Y001 C00J 2.589(2) . ?
Y001 C010 2.739(2) . ?
Y001 C017 2.761(2) . ?
Y001 C00P 2.764(2) . ?
Y001 C00Y 2.775(2) . ?
Y001 C00I 2.853(2) . ?
Y002 C00J 2.425(2) . ?
Y002 C00G 2.430(2) . ?
Y002 N003 2.4421(18) . ?
Y002 C00K 2.463(2) . ?
Y002 C00W 2.513(2) . ?
Y002 C00D 2.550(2) . ?
Y002 C00L 2.604(2) . ?
Y002 C007 2.745(2) . ?
Y002 C00F 2.753(2) . ?
Y002 C008 2.754(2) . ?
Y002 C011 2.770(2) . ?
Y002 C00R 2.811(2) . ?
N003 C00A 1.364(3) . ?
N003 C00E 1.427(3) . ?
N004 C00A 1.311(3) . ?
N004 C007 1.388(3) . ?
N005 C009 1.356(3) . ?
N005 C00C 1.427(3) . ?
N006 C009 1.316(3) . ?
N006 C00Y 1.390(3) . ?
C007 C008 1.421(3) . ?
C007 C00R 1.426(3) . ?
C008 C00F 1.406(3) . ?
C008 C00Z 1.520(3) . ?
C009 C01L 1.560(3) . ?
C00A C013 1.561(3) . ?
C00B C00U 1.393(3) . ?
C00B C00C 1.421(3) . ?
C00B C016 1.525(3) . ?
C00C C00M 1.415(3) . ?
C00D C00K 1.460(3) . ?
C00D C00J 1.468(3) . ?
C00D H61 0.90(3) . ?
C00E C00T 1.416(3) . ?
C00E C00O 1.420(3) . ?
C00F C011 1.390(4) . ?
C00F H 0.9500 . ?
C00G C00K 1.460(3) . ?
C00G C00L 1.467(3) . ?
C00G H60 0.96(3) . ?
C00H C00T 1.524(3) . ?
C00H C01H 1.530(4) . ?
C00H C00S 1.537(3) . ?
C00H HA 1.0000 . ?
C00I C00V 1.394(4) . ?
C00I C00P 1.403(4) . ?
C00I HB 0.9500 . ?
C00J C00W 1.457(3) . ?
C00J H63 0.90(3) . ?
C00K H64 0.94(3) . ?
C00L C00W 1.450(3) . ?
C00L H62 0.96(3) . ?
C00M C00Q 1.396(3) . ?
C00M C01I 1.527(3) . ?
C00N C013 1.547(3) . ?
C00N HC 0.9800 . ?
C00N HD 0.9800 . ?
C00N HE 0.9800 . ?
C00O C01K 1.397(3) . ?
C00O C018 1.524(3) . ?
C00P C010 1.397(4) . ?
C00P HF 0.9500 . ?
C00Q C012 1.385(4) . ?
C00Q HG 0.9500 . ?
C00R C00X 1.400(3) . ?
C00R C01D 1.517(3) . ?
C00S HH 0.9800 . ?
C00S HI 0.9800 . ?
C00S HJ 0.9800 . ?
C00T C019 1.397(3) . ?
C00U C012 1.388(4) . ?
C00U HK 0.9500 . ?
C00V C00Y 1.428(3) . ?
C00V C01C 1.517(3) . ?
C00W H65 0.99(3) . ?
C00X C011 1.407(4) . ?
C00X HL 0.9500 . ?
C00Y C017 1.424(3) . ?
C00Z C01J 1.533(4) . ?
C00Z C01R 1.538(3) . ?
C00Z HM 1.0000 . ?
C010 C017 1.405(3) . ?
C010 HN 0.9500 . ?
C011 HO 0.9500 . ?
C012 HP 0.9500 . ?
C013 C01A 1.536(3) . ?
C013 C01E 1.540(3) . ?
C014 C017 1.519(3) . ?
C014 C015 1.534(3) . ?
C014 C01S 1.535(4) . ?
C014 HQ 1.0000 . ?
C015 HR 0.9800 . ?
C015 HS 0.9800 . ?
C015 HT 0.9800 . ?
C016 C01Q 1.523(4) . ?
C016 C01P 1.536(4) . ?
C016 HU 1.0000 . ?
C018 C01O 1.530(3) . ?
C018 C01M 1.532(3) . ?
C018 HV 1.0000 . ?
C019 C01G 1.383(4) . ?
C019 HW 0.9500 . ?
C01A HX 0.9800 . ?
C01A HY 0.9800 . ?
C01A HZ 0.9800 . ?
C01B C01L 1.536(4) . ?
C01B H1 0.9800 . ?
C01B H2 0.9800 . ?
C01B H3 0.9800 . ?
C01C C01T 1.527(4) . ?
C01C C01F 1.537(4) . ?
C01C H4 1.0000 . ?
C01D C01N 1.528(4) . ?
C01D C01V 1.535(4) . ?
C01D H5 1.0000 . ?
C01E H6 0.9800 . ?
C01E H7 0.9800 . ?
C01E H8 0.9800 . ?
C01F H9 0.9800 . ?
C01F H10 0.9800 . ?
C01F H11 0.9800 . ?
C01G C01K 1.383(4) . ?
C01G H12 0.9500 . ?
C01H H13 0.9800 . ?
C01H H14 0.9800 . ?
C01H H15 0.9800 . ?
C01I C1 1.448(5) . ?
C01I C01W 1.510(4) . ?
C01I H16 1.0000 . ?
C01J H17 0.9800 . ?
C01J H18 0.9800 . ?
C01J H19 0.9800 . ?
C01K H20 0.9500 . ?
C01L C01X 1.523(4) . ?
C01L C01U 1.555(4) . ?
C01M H21 0.9800 . ?
C01M H22 0.9800 . ?
C01M H23 0.9800 . ?
C01N H24 0.9800 . ?
C01N H25 0.9800 . ?
C01N H26 0.9800 . ?
C01O H27 0.9800 . ?
C01O H28 0.9800 . ?
C01O H29 0.9800 . ?
C01P H30 0.9800 . ?
C01P H31 0.9800 . ?
C01P H32 0.9800 . ?
C01Q H33 0.9800 . ?
C01Q H34 0.9800 . ?
C01Q H35 0.9800 . ?
C01R H36 0.9800 . ?
C01R H37 0.9800 . ?
C01R H38 0.9800 . ?
C01S H39 0.9800 . ?
C01S H40 0.9800 . ?
C01S H41 0.9800 . ?
C01T H42 0.9800 . ?
C01T H43 0.9800 . ?
C01T H44 0.9800 . ?
C01U H45 0.9800 . ?
C01U H46 0.9800 . ?
C01U H47 0.9800 . ?
C01V H48 0.9800 . ?
C01V H49 0.9800 . ?
C01V H50 0.9800 . ?
C01W H51 0.9800 . ?
C01W H52 0.9800 . ?
C01W H53 0.9800 . ?
C01X H54 0.9800 . ?
C01X H55 0.9800 . ?
C01X H56 0.9800 . ?
C01Y C01Y 1.448(8) 3_766 ?
C01Y C01Z 1.505(7) . ?
C01Y H01A 0.9900 . ?
C01Y H01B 0.9900 . ?
C01Z C3 1.347(9) . ?
C01Z H01C 0.980(2) . ?
C01Z H01D 1.14(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C1 H57 0.9800 . ?
C1 H58 0.9800 . ?
C1 H59 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00D Y001 N005 122.63(7) . . ?
C00D Y001 C00L 73.87(8) . . ?
N005 Y001 C00L 127.67(7) . . ?
C00D Y001 C00K 34.88(7) . . ?
N005 Y001 C00K 102.32(7) . . ?
C00L Y001 C00K 61.58(8) . . ?
C00D Y001 C00W 61.21(8) . . ?
N005 Y001 C00W 161.48(7) . . ?
C00L Y001 C00W 33.82(8) . . ?
C00K Y001 C00W 70.64(8) . . ?
C00D Y001 C00G 61.35(7) . . ?
N005 Y001 C00G 105.40(7) . . ?
C00L Y001 C00G 33.87(8) . . ?
C00K Y001 C00G 33.64(7) . . ?
C00W Y001 C00G 59.02(8) . . ?
C00D Y001 C00J 33.93(7) . . ?
N005 Y001 C00J 156.29(7) . . ?
C00L Y001 C00J 60.32(8) . . ?
C00K Y001 C00J 59.73(7) . . ?
C00W Y001 C00J 33.06(7) . . ?
C00G Y001 C00J 69.01(7) . . ?
C00D Y001 C010 90.28(7) . . ?
N005 Y001 C010 106.80(7) . . ?
C00L Y001 C010 123.51(8) . . ?
C00K Y001 C010 124.76(7) . . ?
C00W Y001 C010 90.88(8) . . ?
C00G Y001 C010 145.35(7) . . ?
C00J Y001 C010 76.36(7) . . ?
C00D Y001 C017 104.21(7) . . ?
N005 Y001 C017 77.32(6) . . ?
C00L Y001 C017 152.32(8) . . ?
C00K Y001 C017 131.16(7) . . ?
C00W Y001 C017 120.47(7) . . ?
C00G Y001 C017 164.66(7) . . ?
C00J Y001 C017 102.27(7) . . ?
C010 Y001 C017 29.59(7) . . ?
C00D Y001 C00P 101.53(8) . . ?
N005 Y001 C00P 120.12(7) . . ?
C00L Y001 C00P 100.38(8) . . ?
C00K Y001 C00P 133.87(7) . . ?
C00W Y001 C00P 73.31(7) . . ?
C00G Y001 C00P 132.01(7) . . ?
C00J Y001 C00P 74.34(7) . . ?
C010 Y001 C00P 29.41(8) . . ?
C017 Y001 C00P 52.37(7) . . ?
C00D Y001 C00Y 133.43(7) . . ?
N005 Y001 C00Y 59.45(6) . . ?
C00L Y001 C00Y 147.02(7) . . ?
C00K Y001 C00Y 151.11(7) . . ?
C00W Y001 C00Y 133.47(7) . . ?
C00G Y001 C00Y 162.16(7) . . ?
C00J Y001 C00Y 128.72(7) . . ?
C010 Y001 C00Y 52.37(7) . . ?
C017 Y001 C00Y 29.81(6) . . ?
C00P Y001 C00Y 60.90(7) . . ?
C00D Y001 C00I 129.19(8) . . ?
N005 Y001 C00I 101.92(7) . . ?
C00L Y001 C00I 98.80(8) . . ?
C00K Y001 C00I 155.18(7) . . ?
C00W Y001 C00I 84.63(7) . . ?
C00G Y001 C00I 131.93(7) . . ?
C00J Y001 C00I 98.15(7) . . ?
C010 Y001 C00I 51.36(7) . . ?
C017 Y001 C00I 60.33(7) . . ?
C00P Y001 C00I 28.88(8) . . ?
C00Y Y001 C00I 51.16(7) . . ?
C00J Y002 C00G 74.00(8) . . ?
C00J Y002 N003 118.85(7) . . ?
C00G Y002 N003 128.47(7) . . ?
C00J Y002 C00K 62.04(8) . . ?
C00G Y002 C00K 34.71(7) . . ?
N003 Y002 C00K 103.23(7) . . ?
C00J Y002 C00W 34.26(8) . . ?
C00G Y002 C00W 61.02(8) . . ?
N003 Y002 C00W 152.62(7) . . ?
C00K Y002 C00W 70.92(8) . . ?
C00J Y002 C00D 34.20(7) . . ?
C00G Y002 C00D 61.29(7) . . ?
N003 Y002 C00D 100.27(7) . . ?
C00K Y002 C00D 33.82(7) . . ?
C00W Y002 C00D 59.52(7) . . ?
C00J Y002 C00L 60.43(8) . . ?
C00G Y002 C00L 33.65(7) . . ?
N003 Y002 C00L 161.78(7) . . ?
C00K Y002 C00L 59.48(7) . . ?
C00W Y002 C00L 32.87(7) . . ?
C00D Y002 C00L 68.95(7) . . ?
C00J Y002 C007 140.98(7) . . ?
C00G Y002 C007 140.59(7) . . ?
N003 Y002 C007 60.17(6) . . ?
C00K Y002 C007 155.08(7) . . ?
C00W Y002 C007 132.61(7) . . ?
C00D Y002 C007 156.30(7) . . ?
C00L Y002 C007 133.43(7) . . ?
C00J Y002 C00F 128.72(8) . . ?
C00G Y002 C00F 93.88(7) . . ?
N003 Y002 C00F 107.72(7) . . ?
C00K Y002 C00F 127.54(7) . . ?
C00W Y002 C00F 96.03(8) . . ?
C00D Y002 C00F 150.78(7) . . ?
C00L Y002 C00F 81.84(7) . . ?
C007 Y002 C00F 52.39(7) . . ?
C00J Y002 C008 155.14(8) . . ?
C00G Y002 C008 110.75(7) . . ?
N003 Y002 C008 78.27(6) . . ?
C00K Y002 C008 135.32(7) . . ?
C00W Y002 C008 125.28(7) . . ?
C00D Y002 C008 168.75(7) . . ?
C00L Y002 C008 109.32(7) . . ?
C007 Y002 C008 29.94(7) . . ?
C00F Y002 C008 29.59(7) . . ?
C00J Y002 C011 103.07(8) . . ?
C00G Y002 C011 100.74(7) . . ?
N003 Y002 C011 120.91(7) . . ?
C00K Y002 C011 133.79(7) . . ?
C00W Y002 C011 75.09(7) . . ?
C00D Y002 C011 134.49(7) . . ?
C00L Y002 C011 74.95(7) . . ?
C007 Y002 C011 60.99(7) . . ?
C00F Y002 C011 29.16(8) . . ?
C008 Y002 C011 52.31(7) . . ?
C00J Y002 C00R 111.63(7) . . ?
C00G Y002 C00R 152.33(7) . . ?
N003 Y002 C00R 74.04(6) . . ?
C00K Y002 C00R 171.25(7) . . ?
C00W Y002 C00R 107.55(7) . . ?
C00D Y002 C00R 137.79(7) . . ?
C00L Y002 C00R 123.93(7) . . ?
C007 Y002 C00R 29.72(7) . . ?
C00F Y002 C00R 60.91(7) . . ?
C008 Y002 C00R 52.84(7) . . ?
C011 Y002 C00R 51.75(7) . . ?
C00A N003 C00E 124.36(18) . . ?
C00A N003 Y002 126.61(14) . . ?
C00E N003 Y002 108.78(13) . . ?
C00A N004 C007 115.89(18) . . ?
C009 N005 C00C 125.94(19) . . ?
C009 N005 Y001 128.39(15) . . ?
C00C N005 Y001 105.33(12) . . ?
C009 N006 C00Y 115.41(19) . . ?
N004 C007 C008 120.3(2) . . ?
N004 C007 C00R 118.8(2) . . ?
C008 C007 C00R 120.9(2) . . ?
N004 C007 Y002 116.43(14) . . ?
C008 C007 Y002 75.38(12) . . ?
C00R C007 Y002 77.70(12) . . ?
C00F C008 C007 118.3(2) . . ?
C00F C008 C00Z 122.5(2) . . ?
C007 C008 C00Z 119.1(2) . . ?
C00F C008 Y002 75.18(13) . . ?
C007 C008 Y002 74.68(12) . . ?
C00Z C008 Y002 119.13(14) . . ?
N006 C009 N005 120.3(2) . . ?
N006 C009 C01L 111.5(2) . . ?
N005 C009 C01L 128.2(2) . . ?
N004 C00A N003 120.56(19) . . ?
N004 C00A C013 110.84(18) . . ?
N003 C00A C013 128.59(19) . . ?
C00U C00B C00C 118.9(2) . . ?
C00U C00B C016 119.0(2) . . ?
C00C C00B C016 122.1(2) . . ?
C00M C00C C00B 119.8(2) . . ?
C00M C00C N005 119.0(2) . . ?
C00B C00C N005 120.7(2) . . ?
C00K C00D C00J 118.7(2) . . ?
C00K C00D Y001 74.88(12) . . ?
C00J C00D Y001 80.00(13) . . ?
C00K C00D Y002 69.84(12) . . ?
C00J C00D Y002 68.25(12) . . ?
Y001 C00D Y002 110.19(9) . . ?
C00K C00D H61 115.5(18) . . ?
C00J C00D H61 121.1(18) . . ?
Y001 C00D H61 136.3(18) . . ?
Y002 C00D H61 113.2(18) . . ?
C00T C00E C00O 119.7(2) . . ?
C00T C00E N003 120.5(2) . . ?
C00O C00E N003 119.3(2) . . ?
C011 C00F C008 121.1(2) . . ?
C011 C00F Y002 76.10(14) . . ?
C008 C00F Y002 75.23(13) . . ?
C011 C00F H 119.5 . . ?
C008 C00F H 119.5 . . ?
Y002 C00F H 120.2 . . ?
C00K C00G C00L 118.6(2) . . ?
C00K C00G Y002 73.87(12) . . ?
C00L C00G Y002 79.66(13) . . ?
C00K C00G Y001 69.28(12) . . ?
C00L C00G Y001 68.66(13) . . ?
Y002 C00G Y001 108.68(9) . . ?
C00K C00G H60 116.6(18) . . ?
C00L C00G H60 122.4(18) . . ?
Y002 C00G H60 131.7(18) . . ?
Y001 C00G H60 119.3(18) . . ?
C00T C00H C01H 111.4(2) . . ?
C00T C00H C00S 112.8(2) . . ?
C01H C00H C00S 109.5(2) . . ?
C00T C00H HA 107.6 . . ?
C01H C00H HA 107.6 . . ?
C00S C00H HA 107.6 . . ?
C00V C00I C00P 121.0(2) . . ?
C00V C00I Y001 76.38(13) . . ?
C00P C00I Y001 72.06(13) . . ?
C00V C00I HB 119.5 . . ?
C00P C00I HB 119.5 . . ?
Y001 C00I HB 123.5 . . ?
C00W C00J C00D 118.5(2) . . ?
C00W C00J Y002 76.18(13) . . ?
C00D C00J Y002 77.54(13) . . ?
C00W C00J Y001 71.17(13) . . ?
C00D C00J Y001 66.06(12) . . ?
Y002 C00J Y001 108.18(9) . . ?
C00W C00J H63 117.4(19) . . ?
C00D C00J H63 120.4(19) . . ?
Y002 C00J H63 135.5(19) . . ?
Y001 C00J H63 116.4(19) . . ?
C00G C00K C00D 120.9(2) . . ?
C00G C00K Y002 71.42(13) . . ?
C00D C00K Y002 76.34(13) . . ?
C00G C00K Y001 77.08(13) . . ?
C00D C00K Y001 70.24(12) . . ?
Y002 C00K Y001 111.05(9) . . ?
C00G C00K H64 119.2(19) . . ?
C00D C00K H64 119.8(19) . . ?
Y002 C00K H64 125.3(19) . . ?
Y001 C00K H64 123.6(19) . . ?
C00W C00L C00G 118.8(2) . . ?
C00W C00L Y001 76.00(13) . . ?
C00G C00L Y001 77.47(13) . . ?
C00W C00L Y002 70.14(12) . . ?
C00G C00L Y002 66.68(12) . . ?
Y001 C00L Y002 106.93(8) . . ?
C00W C00L H62 116.3(19) . . ?
C00G C00L H62 121.4(19) . . ?
Y001 C00L H62 135.2(19) . . ?
Y002 C00L H62 117.8(19) . . ?
C00Q C00M C00C 118.9(2) . . ?
C00Q C00M C01I 119.5(2) . . ?
C00C C00M C01I 121.7(2) . . ?
C013 C00N HC 109.5 . . ?
C013 C00N HD 109.5 . . ?
HC C00N HD 109.5 . . ?
C013 C00N HE 109.5 . . ?
HC C00N HE 109.5 . . ?
HD C00N HE 109.5 . . ?
C01K C00O C00E 119.0(2) . . ?
C01K C00O C018 119.8(2) . . ?
C00E C00O C018 121.2(2) . . ?
C010 C00P C00I 120.0(2) . . ?
C010 C00P Y001 74.28(13) . . ?
C00I C00P Y001 79.06(13) . . ?
C010 C00P HF 120.0 . . ?
C00I C00P HF 120.0 . . ?
Y001 C00P HF 117.4 . . ?
C012 C00Q C00M 121.5(2) . . ?
C012 C00Q HG 119.2 . . ?
C00M C00Q HG 119.2 . . ?
C00X C00R C007 118.8(2) . . ?
C00X C00R C01D 122.3(2) . . ?
C007 C00R C01D 119.0(2) . . ?
C00X C00R Y002 75.87(13) . . ?
C007 C00R Y002 72.58(12) . . ?
C01D C00R Y002 122.64(15) . . ?
C00H C00S HH 109.5 . . ?
C00H C00S HI 109.5 . . ?
HH C00S HI 109.5 . . ?
C00H C00S HJ 109.5 . . ?
HH C00S HJ 109.5 . . ?
HI C00S HJ 109.5 . . ?
C019 C00T C00E 118.9(2) . . ?
C019 C00T C00H 119.0(2) . . ?
C00E C00T C00H 122.1(2) . . ?
C012 C00U C00B 121.4(2) . . ?
C012 C00U HK 119.3 . . ?
C00B C00U HK 119.3 . . ?
C00I C00V C00Y 118.9(2) . . ?
C00I C00V C01C 122.7(2) . . ?
C00Y C00V C01C 118.4(2) . . ?
C00I C00V Y001 75.40(13) . . ?
C00Y C00V Y001 71.87(12) . . ?
C01C C00V Y001 123.62(15) . . ?
C00L C00W C00J 121.4(2) . . ?
C00L C00W Y002 76.98(13) . . ?
C00J C00W Y002 69.55(13) . . ?
C00L C00W Y001 70.17(13) . . ?
C00J C00W Y001 75.77(13) . . ?
Y002 C00W Y001 107.37(9) . . ?
C00L C00W H65 120(2) . . ?
C00J C00W H65 118(2) . . ?
Y002 C00W H65 123(2) . . ?
Y001 C00W H65 129(2) . . ?
C00R C00X C011 120.4(2) . . ?
C00R C00X Y002 75.32(13) . . ?
C011 C00X Y002 73.55(13) . . ?
C00R C00X HL 119.8 . . ?
C011 C00X HL 119.8 . . ?
Y002 C00X HL 122.7 . . ?
N006 C00Y C017 120.6(2) . . ?
N006 C00Y C00V 119.1(2) . . ?
C017 C00Y C00V 120.3(2) . . ?
N006 C00Y Y001 116.21(14) . . ?
C017 C00Y Y001 74.53(12) . . ?
C00V C00Y Y001 78.85(13) . . ?
C008 C00Z C01J 113.9(2) . . ?
C008 C00Z C01R 109.7(2) . . ?
C01J C00Z C01R 110.6(2) . . ?
C008 C00Z HM 107.5 . . ?
C01J C00Z HM 107.5 . . ?
C01R C00Z HM 107.5 . . ?
C00P C010 C017 121.0(2) . . ?
C00P C010 Y001 76.31(13) . . ?
C017 C010 Y001 76.08(13) . . ?
C00P C010 HN 119.5 . . ?
C017 C010 HN 119.5 . . ?
Y001 C010 HN 119.0 . . ?
C00F C011 C00X 120.5(2) . . ?
C00F C011 Y002 74.75(13) . . ?
C00X C011 Y002 77.30(13) . . ?
C00F C011 HO 119.8 . . ?
C00X C011 HO 119.8 . . ?
Y002 C011 HO 119.1 . . ?
C00Q C012 C00U 119.4(2) . . ?
C00Q C012 HP 120.3 . . ?
C00U C012 HP 120.3 . . ?
C01A C013 C01E 108.82(19) . . ?
C01A C013 C00N 107.39(19) . . ?
C01E C013 C00N 107.18(19) . . ?
C01A C013 C00A 117.63(19) . . ?
C01E C013 C00A 107.81(18) . . ?
C00N C013 C00A 107.57(18) . . ?
C017 C014 C015 109.2(2) . . ?
C017 C014 C01S 113.6(2) . . ?
C015 C014 C01S 110.1(2) . . ?
C017 C014 HQ 107.9 . . ?
C015 C014 HQ 107.9 . . ?
C01S C014 HQ 107.9 . . ?
C014 C015 HR 109.5 . . ?
C014 C015 HS 109.5 . . ?
HR C015 HS 109.5 . . ?
C014 C015 HT 109.5 . . ?
HR C015 HT 109.5 . . ?
HS C015 HT 109.5 . . ?
C01Q C016 C00B 111.5(2) . . ?
C01Q C016 C01P 109.1(2) . . ?
C00B C016 C01P 112.9(2) . . ?
C01Q C016 HU 107.7 . . ?
C00B C016 HU 107.7 . . ?
C01P C016 HU 107.7 . . ?
C010 C017 C00Y 118.7(2) . . ?
C010 C017 C014 122.3(2) . . ?
C00Y C017 C014 119.1(2) . . ?
C010 C017 Y001 74.33(13) . . ?
C00Y C017 Y001 75.65(12) . . ?
C014 C017 Y001 120.59(14) . . ?
C00O C018 C01O 112.7(2) . . ?
C00O C018 C01M 114.0(2) . . ?
C01O C018 C01M 108.7(2) . . ?
C00O C018 HV 107.0 . . ?
C01O C018 HV 107.0 . . ?
C01M C018 HV 107.0 . . ?
C01G C019 C00T 121.3(2) . . ?
C01G C019 HW 119.3 . . ?
C00T C019 HW 119.3 . . ?
C013 C01A HX 109.5 . . ?
C013 C01A HY 109.5 . . ?
HX C01A HY 109.5 . . ?
C013 C01A HZ 109.5 . . ?
HX C01A HZ 109.5 . . ?
HY C01A HZ 109.5 . . ?
C01L C01B H1 109.5 . . ?
C01L C01B H2 109.5 . . ?
H1 C01B H2 109.5 . . ?
C01L C01B H3 109.5 . . ?
H1 C01B H3 109.5 . . ?
H2 C01B H3 109.5 . . ?
C00V C01C C01T 114.1(2) . . ?
C00V C01C C01F 109.7(2) . . ?
C01T C01C C01F 110.4(2) . . ?
C00V C01C H4 107.4 . . ?
C01T C01C H4 107.4 . . ?
C01F C01C H4 107.4 . . ?
C00R C01D C01N 114.5(2) . . ?
C00R C01D C01V 109.7(2) . . ?
C01N C01D C01V 110.6(2) . . ?
C00R C01D H5 107.3 . . ?
C01N C01D H5 107.3 . . ?
C01V C01D H5 107.3 . . ?
C013 C01E H6 109.5 . . ?
C013 C01E H7 109.5 . . ?
H6 C01E H7 109.5 . . ?
C013 C01E H8 109.5 . . ?
H6 C01E H8 109.5 . . ?
H7 C01E H8 109.5 . . ?
C01C C01F H9 109.5 . . ?
C01C C01F H10 109.5 . . ?
H9 C01F H10 109.5 . . ?
C01C C01F H11 109.5 . . ?
H9 C01F H11 109.5 . . ?
H10 C01F H11 109.5 . . ?
C01K C01G C019 119.9(2) . . ?
C01K C01G H12 120.1 . . ?
C019 C01G H12 120.1 . . ?
C00H C01H H13 109.5 . . ?
C00H C01H H14 109.5 . . ?
H13 C01H H14 109.5 . . ?
C00H C01H H15 109.5 . . ?
H13 C01H H15 109.5 . . ?
H14 C01H H15 109.5 . . ?
C1 C01I C01W 112.2(3) . . ?
C1 C01I C00M 114.6(3) . . ?
C01W C01I C00M 114.9(2) . . ?
C1 C01I H16 104.6 . . ?
C01W C01I H16 104.6 . . ?
C00M C01I H16 104.6 . . ?
C00Z C01J H17 109.5 . . ?
C00Z C01J H18 109.5 . . ?
H17 C01J H18 109.5 . . ?
C00Z C01J H19 109.5 . . ?
H17 C01J H19 109.5 . . ?
H18 C01J H19 109.5 . . ?
C01G C01K C00O 121.1(2) . . ?
C01G C01K H20 119.5 . . ?
C00O C01K H20 119.5 . . ?
C01X C01L C01B 108.5(2) . . ?
C01X C01L C01U 108.5(3) . . ?
C01B C01L C01U 107.5(2) . . ?
C01X C01L C009 107.4(2) . . ?
C01B C01L C009 117.3(2) . . ?
C01U C01L C009 107.3(2) . . ?
C018 C01M H21 109.5 . . ?
C018 C01M H22 109.5 . . ?
H21 C01M H22 109.5 . . ?
C018 C01M H23 109.5 . . ?
H21 C01M H23 109.5 . . ?
H22 C01M H23 109.5 . . ?
C01D C01N H24 109.5 . . ?
C01D C01N H25 109.5 . . ?
H24 C01N H25 109.5 . . ?
C01D C01N H26 109.5 . . ?
H24 C01N H26 109.5 . . ?
H25 C01N H26 109.5 . . ?
C018 C01O H27 109.5 . . ?
C018 C01O H28 109.5 . . ?
H27 C01O H28 109.5 . . ?
C018 C01O H29 109.5 . . ?
H27 C01O H29 109.5 . . ?
H28 C01O H29 109.5 . . ?
C016 C01P H30 109.5 . . ?
C016 C01P H31 109.5 . . ?
H30 C01P H31 109.5 . . ?
C016 C01P H32 109.5 . . ?
H30 C01P H32 109.5 . . ?
H31 C01P H32 109.5 . . ?
C016 C01Q H33 109.5 . . ?
C016 C01Q H34 109.5 . . ?
H33 C01Q H34 109.5 . . ?
C016 C01Q H35 109.5 . . ?
H33 C01Q H35 109.5 . . ?
H34 C01Q H35 109.5 . . ?
C00Z C01R H36 109.5 . . ?
C00Z C01R H37 109.5 . . ?
H36 C01R H37 109.5 . . ?
C00Z C01R H38 109.5 . . ?
H36 C01R H38 109.5 . . ?
H37 C01R H38 109.5 . . ?
C014 C01S H39 109.5 . . ?
C014 C01S H40 109.5 . . ?
H39 C01S H40 109.5 . . ?
C014 C01S H41 109.5 . . ?
H39 C01S H41 109.5 . . ?
H40 C01S H41 109.5 . . ?
C01C C01T H42 109.5 . . ?
C01C C01T H43 109.5 . . ?
H42 C01T H43 109.5 . . ?
C01C C01T H44 109.5 . . ?
H42 C01T H44 109.5 . . ?
H43 C01T H44 109.5 . . ?
C01L C01U H45 109.5 . . ?
C01L C01U H46 109.5 . . ?
H45 C01U H46 109.5 . . ?
C01L C01U H47 109.5 . . ?
H45 C01U H47 109.5 . . ?
H46 C01U H47 109.5 . . ?
C01D C01V H48 109.5 . . ?
C01D C01V H49 109.5 . . ?
H48 C01V H49 109.5 . . ?
C01D C01V H50 109.5 . . ?
H48 C01V H50 109.5 . . ?
H49 C01V H50 109.5 . . ?
C01I C01W H51 109.5 . . ?
C01I C01W H52 109.5 . . ?
H51 C01W H52 109.5 . . ?
C01I C01W H53 109.5 . . ?
H51 C01W H53 109.5 . . ?
H52 C01W H53 109.5 . . ?
C01L C01X H54 109.5 . . ?
C01L C01X H55 109.5 . . ?
H54 C01X H55 109.5 . . ?
C01L C01X H56 109.5 . . ?
H54 C01X H56 109.5 . . ?
H55 C01X H56 109.5 . . ?
C01Y C01Y C01Z 115.2(4) 3_766 . ?
C01Y C01Y H01A 108.5 3_766 . ?
C01Z C01Y H01A 108.5 . . ?
C01Y C01Y H01B 108.5 3_766 . ?
C01Z C01Y H01B 108.5 . . ?
H01A C01Y H01B 107.5 . . ?
C3 C01Z C01Y 113.0(6) . . ?
C3 C01Z H01C 104(3) . . ?
C01Y C01Z H01C 115(3) . . ?
C3 C01Z H01D 120(3) . . ?
C01Y C01Z H01D 107(3) . . ?
H01C C01Z H01D 96(4) . . ?
C01Z C3 H3A 109.5 . . ?
C01Z C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C01Z C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C01I C1 H57 109.5 . . ?
C01I C1 H58 109.5 . . ?
H57 C1 H58 109.5 . . ?
C01I C1 H59 109.5 . . ?
H57 C1 H59 109.5 . . ?
H58 C1 H59 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C00A N004 C007 C008 -94.2(2) . . . . ?
C00A N004 C007 C00R 83.8(2) . . . . ?
C00A N004 C007 Y002 -6.3(2) . . . . ?
N004 C007 C008 C00F 175.7(2) . . . . ?
C00R C007 C008 C00F -2.3(3) . . . . ?
Y002 C007 C008 C00F 63.33(18) . . . . ?
N004 C007 C008 C00Z -2.8(3) . . . . ?
C00R C007 C008 C00Z 179.2(2) . . . . ?
Y002 C007 C008 C00Z -115.16(19) . . . . ?
N004 C007 C008 Y002 112.36(19) . . . . ?
C00R C007 C008 Y002 -65.62(18) . . . . ?
C00Y N006 C009 N005 2.9(3) . . . . ?
C00Y N006 C009 C01L -175.30(19) . . . . ?
C00C N005 C009 N006 174.1(2) . . . . ?
Y001 N005 C009 N006 1.8(3) . . . . ?
C00C N005 C009 C01L -8.0(4) . . . . ?
Y001 N005 C009 C01L 179.64(18) . . . . ?
C007 N004 C00A N003 3.8(3) . . . . ?
C007 N004 C00A C013 -175.87(18) . . . . ?
C00E N003 C00A N004 175.0(2) . . . . ?
Y002 N003 C00A N004 1.3(3) . . . . ?
C00E N003 C00A C013 -5.5(3) . . . . ?
Y002 N003 C00A C013 -179.11(16) . . . . ?
C00U C00B C00C C00M 1.0(3) . . . . ?
C016 C00B C00C C00M -179.3(2) . . . . ?
C00U C00B C00C N005 -170.7(2) . . . . ?
C016 C00B C00C N005 9.0(3) . . . . ?
C009 N005 C00C C00M 108.7(3) . . . . ?
Y001 N005 C00C C00M -77.5(2) . . . . ?
C009 N005 C00C C00B -79.5(3) . . . . ?
Y001 N005 C00C C00B 94.3(2) . . . . ?
C00A N003 C00E C00T -80.3(3) . . . . ?
Y002 N003 C00E C00T 94.3(2) . . . . ?
C00A N003 C00E C00O 107.5(2) . . . . ?
Y002 N003 C00E C00O -77.9(2) . . . . ?
C007 C008 C00F C011 0.2(3) . . . . ?
C00Z C008 C00F C011 178.7(2) . . . . ?
Y002 C008 C00F C011 63.3(2) . . . . ?
C007 C008 C00F Y002 -63.06(18) . . . . ?
C00Z C008 C00F Y002 115.4(2) . . . . ?
C00K C00D C00J C00W 16.5(3) . . . . ?
Y001 C00D C00J C00W -50.03(19) . . . . ?
Y002 C00D C00J C00W 66.55(18) . . . . ?
C00K C00D C00J Y002 -50.09(18) . . . . ?
Y001 C00D C00J Y002 -116.59(7) . . . . ?
C00K C00D C00J Y001 66.50(17) . . . . ?
Y002 C00D C00J Y001 116.59(7) . . . . ?
C00L C00G C00K C00D -7.7(3) . . . . ?
Y002 C00G C00K C00D 60.55(19) . . . . ?
Y001 C00G C00K C00D -57.21(18) . . . . ?
C00L C00G C00K Y002 -68.26(19) . . . . ?
Y001 C00G C00K Y002 -117.76(7) . . . . ?
C00L C00G C00K Y001 49.50(19) . . . . ?
Y002 C00G C00K Y001 117.76(7) . . . . ?
C00J C00D C00K C00G -8.8(3) . . . . ?
Y001 C00D C00K C00G 60.54(19) . . . . ?
Y002 C00D C00K C00G -58.15(18) . . . . ?
C00J C00D C00K Y002 49.37(18) . . . . ?
Y001 C00D C00K Y002 118.69(7) . . . . ?
C00J C00D C00K Y001 -69.32(18) . . . . ?
Y002 C00D C00K Y001 -118.69(7) . . . . ?
C00K C00G C00L C00W 16.3(3) . . . . ?
Y002 C00G C00L C00W -48.77(19) . . . . ?
Y001 C00G C00L C00W 66.11(19) . . . . ?
C00K C00G C00L Y001 -49.78(19) . . . . ?
Y002 C00G C00L Y001 -114.88(7) . . . . ?
C00K C00G C00L Y002 65.10(18) . . . . ?
Y001 C00G C00L Y002 114.88(7) . . . . ?
C00B C00C C00M C00Q -0.3(3) . . . . ?
N005 C00C C00M C00Q 171.5(2) . . . . ?
C00B C00C C00M C01I 179.6(2) . . . . ?
N005 C00C C00M C01I -8.6(3) . . . . ?
C00T C00E C00O C01K 4.4(3) . . . . ?
N003 C00E C00O C01K 176.6(2) . . . . ?
C00T C00E C00O C018 -175.2(2) . . . . ?
N003 C00E C00O C018 -3.1(3) . . . . ?
C00V C00I C00P C010 -3.4(3) . . . . ?
Y001 C00I C00P C010 -64.5(2) . . . . ?
C00V C00I C00P Y001 61.1(2) . . . . ?
C00C C00M C00Q C012 -0.7(4) . . . . ?
C01I C00M C00Q C012 179.4(2) . . . . ?
N004 C007 C00R C00X -175.9(2) . . . . ?
C008 C007 C00R C00X 2.1(3) . . . . ?
Y002 C007 C00R C00X -62.34(19) . . . . ?
N004 C007 C00R C01D 4.6(3) . . . . ?
C008 C007 C00R C01D -177.4(2) . . . . ?
Y002 C007 C00R C01D 118.19(19) . . . . ?
N004 C007 C00R Y002 -113.58(18) . . . . ?
C008 C007 C00R Y002 64.43(18) . . . . ?
C00O C00E C00T C019 -2.6(3) . . . . ?
N003 C00E C00T C019 -174.7(2) . . . . ?
C00O C00E C00T C00H 177.6(2) . . . . ?
N003 C00E C00T C00H 5.5(3) . . . . ?
C01H C00H C00T C019 78.9(3) . . . . ?
C00S C00H C00T C019 -44.8(3) . . . . ?
C01H C00H C00T C00E -101.3(3) . . . . ?
C00S C00H C00T C00E 135.0(2) . . . . ?
C00C C00B C00U C012 -0.8(4) . . . . ?
C016 C00B C00U C012 179.5(2) . . . . ?
C00P C00I C00V C00Y 0.2(3) . . . . ?
Y001 C00I C00V C00Y 59.25(19) . . . . ?
C00P C00I C00V C01C -179.8(2) . . . . ?
Y001 C00I C00V C01C -120.8(2) . . . . ?
C00P C00I C00V Y001 -59.0(2) . . . . ?
C00G C00L C00W C00J -8.6(3) . . . . ?
Y001 C00L C00W C00J 58.3(2) . . . . ?
Y002 C00L C00W C00J -55.88(19) . . . . ?
C00G C00L C00W Y002 47.25(19) . . . . ?
Y001 C00L C00W Y002 114.15(7) . . . . ?
C00G C00L C00W Y001 -66.91(19) . . . . ?
Y002 C00L C00W Y001 -114.15(7) . . . . ?
C00D C00J C00W C00L -7.9(3) . . . . ?
Y002 C00J C00W C00L 59.4(2) . . . . ?
Y001 C00J C00W C00L -55.64(19) . . . . ?
C00D C00J C00W Y002 -67.30(18) . . . . ?
Y001 C00J C00W Y002 -115.04(7) . . . . ?
C00D C00J C00W Y001 47.74(18) . . . . ?
Y002 C00J C00W Y001 115.04(7) . . . . ?
C007 C00R C00X C011 0.2(3) . . . . ?
C01D C00R C00X C011 179.6(2) . . . . ?
Y002 C00R C00X C011 -60.5(2) . . . . ?
C007 C00R C00X Y002 60.63(18) . . . . ?
C01D C00R C00X Y002 -119.9(2) . . . . ?
C009 N006 C00Y C017 -92.2(3) . . . . ?
C009 N006 C00Y C00V 86.2(3) . . . . ?
C009 N006 C00Y Y001 -5.4(2) . . . . ?
C00I C00V C00Y N006 -175.0(2) . . . . ?
C01C C00V C00Y N006 5.1(3) . . . . ?
Y001 C00V C00Y N006 -113.93(19) . . . . ?
C00I C00V C00Y C017 3.5(3) . . . . ?
C01C C00V C00Y C017 -176.4(2) . . . . ?
Y001 C00V C00Y C017 64.54(18) . . . . ?
C00I C00V C00Y Y001 -61.05(19) . . . . ?
C01C C00V C00Y Y001 119.03(19) . . . . ?
C00F C008 C00Z C01J -17.0(3) . . . . ?
C007 C008 C00Z C01J 161.5(2) . . . . ?
Y002 C008 C00Z C01J 73.5(2) . . . . ?
C00F C008 C00Z C01R 107.6(3) . . . . ?
C007 C008 C00Z C01R -74.0(3) . . . . ?
Y002 C008 C00Z C01R -161.93(16) . . . . ?
C00I C00P C010 C017 2.8(3) . . . . ?
Y001 C00P C010 C017 -64.2(2) . . . . ?
C00I C00P C010 Y001 67.0(2) . . . . ?
C008 C00F C011 C00X 2.0(4) . . . . ?
Y002 C00F C011 C00X 64.9(2) . . . . ?
C008 C00F C011 Y002 -62.9(2) . . . . ?
C00R C00X C011 C00F -2.2(4) . . . . ?
Y002 C00X C011 C00F -63.6(2) . . . . ?
C00R C00X C011 Y002 61.3(2) . . . . ?
C00M C00Q C012 C00U 0.9(4) . . . . ?
C00B C00U C012 C00Q -0.2(4) . . . . ?
N004 C00A C013 C01A 173.6(2) . . . . ?
N003 C00A C013 C01A -6.0(3) . . . . ?
N004 C00A C013 C01E -63.0(2) . . . . ?
N003 C00A C013 C01E 117.4(2) . . . . ?
N004 C00A C013 C00N 52.3(2) . . . . ?
N003 C00A C013 C00N -127.3(2) . . . . ?
C00U C00B C016 C01Q 73.7(3) . . . . ?
C00C C00B C016 C01Q -106.0(3) . . . . ?
C00U C00B C016 C01P -49.5(3) . . . . ?
C00C C00B C016 C01P 130.8(2) . . . . ?
C00P C010 C017 C00Y 0.9(3) . . . . ?
Y001 C010 C017 C00Y -63.47(18) . . . . ?
C00P C010 C017 C014 -179.0(2) . . . . ?
Y001 C010 C017 C014 116.6(2) . . . . ?
C00P C010 C017 Y001 64.3(2) . . . . ?
N006 C00Y C017 C010 174.4(2) . . . . ?
C00V C00Y C017 C010 -4.0(3) . . . . ?
Y001 C00Y C017 C010 62.77(18) . . . . ?
N006 C00Y C017 C014 -5.7(3) . . . . ?
C00V C00Y C017 C014 175.9(2) . . . . ?
Y001 C00Y C017 C014 -117.31(19) . . . . ?
N006 C00Y C017 Y001 111.65(19) . . . . ?
C00V C00Y C017 Y001 -66.80(19) . . . . ?
C015 C014 C017 C010 105.3(3) . . . . ?
C01S C014 C017 C010 -18.0(3) . . . . ?
C015 C014 C017 C00Y -74.6(3) . . . . ?
C01S C014 C017 C00Y 162.1(2) . . . . ?
C015 C014 C017 Y001 -164.56(15) . . . . ?
C01S C014 C017 Y001 72.2(2) . . . . ?
C01K C00O C018 C01O 96.1(3) . . . . ?
C00E C00O C018 C01O -84.3(3) . . . . ?
C01K C00O C018 C01M -28.5(3) . . . . ?
C00E C00O C018 C01M 151.1(2) . . . . ?
C00E C00T C019 C01G -0.4(4) . . . . ?
C00H C00T C019 C01G 179.4(2) . . . . ?
C00I C00V C01C C01T 16.6(3) . . . . ?
C00Y C00V C01C C01T -163.5(2) . . . . ?
Y001 C00V C01C C01T -77.2(3) . . . . ?
C00I C00V C01C C01F -107.9(3) . . . . ?
C00Y C00V C01C C01F 72.0(3) . . . . ?
Y001 C00V C01C C01F 158.26(17) . . . . ?
C00X C00R C01D C01N 25.6(3) . . . . ?
C007 C00R C01D C01N -154.9(2) . . . . ?
Y002 C00R C01D C01N -67.9(3) . . . . ?
C00X C00R C01D C01V -99.3(3) . . . . ?
C007 C00R C01D C01V 80.1(3) . . . . ?
Y002 C00R C01D C01V 167.18(17) . . . . ?
C00T C019 C01G C01K 1.6(4) . . . . ?
C00Q C00M C01I C1 93.2(4) . . . . ?
C00C C00M C01I C1 -86.7(4) . . . . ?
C00Q C00M C01I C01W -38.9(4) . . . . ?
C00C C00M C01I C01W 141.2(3) . . . . ?
C019 C01G C01K C00O 0.3(4) . . . . ?
C00E C00O C01K C01G -3.3(4) . . . . ?
C018 C00O C01K C01G 176.3(2) . . . . ?
N006 C009 C01L C01X 55.4(3) . . . . ?
N005 C009 C01L C01X -122.6(3) . . . . ?
N006 C009 C01L C01B 177.9(2) . . . . ?
N005 C009 C01L C01B -0.2(4) . . . . ?
N006 C009 C01L C01U -61.1(3) . . . . ?
N005 C009 C01L C01U 120.9(3) . . . . ?
C01Y C01Y C01Z C3 -80.6(7) 3_766 . . . ?

_refine_diff_density_max         2.439
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.092


####################################################################### 
# 
# 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_crepw024_auto
_database_code_depnum_ccdc_archive 'CCDC 2370384'
loop_
_audit_author_name
_audit_author_address
'Peng-Bo JIn'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2024-11-13 deposited with the CCDC.	2024-12-24 downloaded from the CCDC.
;
_audit_creation_date             2024-10-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C65 H96 N4 Tb2, 2(C5 H12)'
_chemical_formula_sum            'C75 H120 N4 Tb2'
_chemical_formula_weight         1395.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 '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                   14.4004(3)
_cell_length_b                   15.4059(3)
_cell_length_c                   18.0500(4)
_cell_angle_alpha                97.598(2)
_cell_angle_beta                 103.094(2)
_cell_angle_gamma                112.008(2)
_cell_volume                     3510.01(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    32878
_cell_measurement_temperature    104(6)
_cell_measurement_theta_max      79.8170
_cell_measurement_theta_min      2.5750
_shelx_estimated_absorpt_T_max   0.187
_shelx_estimated_absorpt_T_min   0.122
_exptl_absorpt_coefficient_mu    10.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_colour_primary    purple
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            55907
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.165
_diffrn_reflns_theta_min         2.589
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      104(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    116.00 173.00   0.50    0.36    --  113.25  61.00   0.00  114
  2  ω    121.00 162.00   0.50    0.36    --  113.25  45.00-120.00   82
  3  ω    150.00 177.00   0.50    0.36    --  113.25  15.00-180.00   54
  4  ω    101.00 174.00   0.50    0.36    --  113.25  15.00  60.00  146
  5  ω    148.00 177.00   0.50    0.36    --  113.25  15.00  30.00   58
  6  ω    121.00 176.00   0.50    0.36    --  113.25  15.00 -30.00  110
  7  ω    101.00 134.00   0.50    0.36    --  113.25  15.00  30.00   66
  8  ω    115.00 165.00   0.50    0.36    --  113.25  30.00  90.00  100
  9  ω    116.00 175.00   0.50    0.36    --  113.25  30.00 120.00  118
 10  ω    100.00 177.00   0.50    0.36    --  113.25  15.00 -60.00  154
 11  ω    101.00 127.00   0.50    0.36    --  113.25  15.00-120.00   52
 12  ω    118.00 144.00   0.50    0.36    --  113.25  15.00-180.00   52
 13  ω    -18.00  27.00   0.50    0.09    --  -47.87  19.00  60.00   90
 14  ω    -23.00  24.00   0.50    0.09    --  -47.87  19.00   0.00   94
 15  ω    -21.00  28.00   0.50    0.09    --  -47.87  19.00 -60.00   98
 16  ω    -24.00  27.00   0.50    0.09    --  -47.87  19.00 -90.00  102
 17  ω    -13.00  24.00   0.50    0.09    --  -47.87  19.00-150.00   74
 18  ω     96.00 168.00   0.50    0.36    --  113.25 125.00 -60.00  144
 19  ω    127.00 153.00   0.50    0.36    --  113.25 130.00 -85.00   52
 20  ω     97.00 135.00   0.50    0.36    --  113.25 125.00-180.00   76
 21  ω    144.00 178.00   0.50    0.36    --  113.25 125.00-180.00   68
 22  ω     95.00 132.00   0.50    0.36    --  113.25 139.00  88.00   74
 23  ω     42.00  73.00   0.50    0.36    --  113.25 -77.00 -60.00   62
 24  ω     45.00  71.00   0.50    0.36    --  113.25 -61.00-150.00   52
 25  ω     42.00  70.00   0.50    0.36    --  113.25 -77.00 -90.00   56
 26  ω     46.00  71.00   0.50    0.36    --  113.25 -61.00 -60.00   50
 27  ω     42.00  71.00   0.50    0.36    --  113.25 -61.00 -30.00   58
 28  ω     42.00  69.00   0.50    0.36    --  113.25 -61.00  30.00   54
 29  ω     42.00  70.00   0.50    0.36    --  113.25 -61.00  90.00   56
 30  ω     44.00  71.00   0.50    0.36    --  113.25 -61.00 150.00   54
 31  ω      9.00  42.00   0.50    0.09    --   47.87 -37.00  90.00   66
 32  ω     42.00  71.00   0.50    0.36    --  113.25 -61.00-180.00   58
 33  ω     44.00  90.00   0.50    0.36    --  113.25 -94.00 -60.00   92
 34  ω     80.00 119.00   0.50    0.36    --  113.25-139.00  27.00   78
 35  ω     44.00 123.00   0.50    0.36    --  113.25-140.00 148.10  158
 36  ω     46.00 104.00   0.50    0.09    --   47.87-139.00  27.00  116
 37  ω     65.00 111.00   0.50    0.36    --  113.25-125.00-120.00   92
 38  ω     89.00 116.00   0.50    0.36    --  113.25-130.00-157.00   54
 39  ω     42.00  90.00   0.50    0.36    --  113.25-125.00-180.00   96
 40  ω     37.00  98.00   0.50    0.09    --   47.87-130.00-157.00  122
 41  ω     46.00 111.00   0.50    0.36    --  113.25-125.00 -60.00  130
 42  ω     81.00 106.00   0.50    0.36    --  113.25-100.00  41.27   50
 43  ω     51.00 108.00   0.50    0.36    --  113.25-110.00  60.14  114
 44  ω     46.00  75.00   0.50    0.36    --  113.25-125.00 120.00   58
 45  ω     65.00 108.00   0.50    0.36    --  113.25-125.00 150.00   86
 46  ω     44.00  72.00   0.50    0.36    --  113.25-100.00  41.27   56
 47  ω     50.00 101.00   0.50    0.36    --  113.25 -94.00   0.00  102
 48  ω     80.00 105.00   0.50    0.36    --  113.25 -94.00 -30.00   50
 49  ω     42.00  92.00   0.50    0.36    --  113.25 -94.00-120.00  100
 50  ω     77.00 104.00   0.50    0.36    --  113.25 -94.00-150.00   54
 51  ω     72.00 106.00   0.50    0.36    --  113.25 -94.00 -90.00   68
 52  ω     59.00 105.00   0.50    0.36    --  113.25 -94.00 150.00   92
 53  ω    -82.00 -57.00   0.50    0.09    --  -47.87 139.00  88.00   50
 54  ω    -71.00 -46.00   0.50    0.09    --  -47.87 130.00 -85.00   50
 55  ω    -82.00 -57.00   0.50    0.36    --  -91.75 139.00  88.00   50
 56  ω    -79.00 -54.00   0.50    0.36    --  -91.75 130.00 -85.00   50
 57  ω   -105.00 -76.00   0.50    0.36    --  -91.75 -61.00 -90.00   58
 58  ω   -120.00 -95.00   0.50    0.09    --  -47.87-125.00-150.00   50
 59  ω   -113.00 -74.00   0.50    0.09    --  -47.87-130.00-157.00   78
 60  ω   -152.00-126.00   0.50    0.36    --  -91.75 -61.00 -90.00   52
 61  ω   -105.00 -66.00   0.50    0.09    --  -47.87-139.00  27.00   78
 62  ω   -112.00 -80.00   0.50    0.09    --  -47.87-125.00 120.00   64
 63  ω   -135.00-109.00   0.50    0.36    --  -91.75-139.00  27.00   52
 64  ω   -141.00-116.00   0.50    0.36    --  -91.75-130.00-157.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0722922000
_diffrn_orient_matrix_UB_12      -0.1041481000
_diffrn_orient_matrix_UB_13      -0.0475109000
_diffrn_orient_matrix_UB_21      -0.0012114000
_diffrn_orient_matrix_UB_22      0.0336915000
_diffrn_orient_matrix_UB_23      -0.0767208000
_diffrn_orient_matrix_UB_31      0.0969941000
_diffrn_orient_matrix_UB_32      -0.0191090000
_diffrn_orient_matrix_UB_33      -0.0025405000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13863
_reflns_number_total             14960
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.336
_refine_diff_density_min         -1.669
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         14960
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.032
_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)+(0.0734P)²+1.9517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1070
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H2-H51A
 2.1 with sigma of 0.001
 C59-C63 \\sim C59-C0
 with sigma of 0.02
 C63-C64 \\sim C0-C02B
 with sigma of 0.02
 C63-C65 \\sim C0-C2A
 with sigma of 0.02
 C59-C64 \\sim C59-C02B
 with sigma of 0.04
 C59-C65 \\sim C59-C2A
 with sigma of 0.04
 C64-C65 \\sim C02B-C2A
 with sigma of 0.04
 C64-C63 \\sim C02B-C0
 with sigma of 0.02
 C2A-C0 \\sim C65-C63
 with sigma of 0.02
 C63-C59 \\sim C59-C0
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C2A \\sim C0 \\sim C02B: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C64 \\sim C63 \\sim C65: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C2A) \\sim Ueq, Uanis(C0) \\sim Ueq, Uanis(C02B) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C64) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C65) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C0)=Sof(H0)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C02B)=Sof(H02G)=
 Sof(H02H)=Sof(H02I)=1-FVAR(1)
 Sof(C63)=Sof(H63)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C65)=Sof(H65A)=
 Sof(H65B)=Sof(H65C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C15(H15), C27(H27), C19(H19), C43(H43), C46(H46), C60(H60), C12(H12),
 C63(H63), C0(H0)
5.b Secondary CH2 refined with riding coordinates:
 C69(H69A,H69B), C68(H68A,H68B), C67(H67A,H67B), C74(H74A,H74B), C73(H73A,
 H73B), C72(H72A,H72B)
5.c Aromatic/amide H refined with riding coordinates:
 N4(H4), N2(H2), C10(H10), C9(H9), C26(H26), C38(H38), C42(H42), C24(H24),
 C8(H8), C25(H25), C37(H37), C56(H56), C58(H58), C57(H57)
5.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C36(H36A,H36B,H36C),
 C51(H51A,H51B,H51C), C18(H18A,H18B,H18C), C47(H47A,H47B,H47C), C52(H52A,H52B,
 H52C), C16(H16A,H16B,H16C), C61(H61A,H61B,H61C), C20(H20A,H20B,H20C), C44(H44A,
 H44B,H44C), C17(H17A,H17B,H17C), C28(H28A,H28B,H28C), C48(H48A,H48B,H48C),
 C14(H14A,H14B,H14C), C53(H53A,H53B,H53C), C29(H29A,H29B,H29C), C45(H45A,H45B,
 H45C), C13(H13A,H13B,H13C), C66(H66A,H66B,H66C), C62(H62A,H62B,H62C), C70(H70A,
 H70B,H70C), C75(H75A,H75B,H75C), C71(H71A,H71B,H71C), C64(H64A,H64B,H64C),
 C65(H65A,H65B,H65C), C2A(H2AA,H2AB,H2AC), C02B(H02G,H02H,H02I)
;
_atom_sites_solution_hydrogens   mixed
_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
Tb1 Tb 0.57350(2) 0.70689(2) 0.23856(2) 0.01435(6) Uani 1 1 d . . . . .
Tb2 Tb 0.25784(2) 0.56469(2) 0.20824(2) 0.01458(6) Uani 1 1 d . . . . .
N3 N 0.15817(17) 0.50948(16) 0.30008(13) 0.0135(4) Uani 1 1 d . . . . .
N4 N -0.01040(18) 0.45694(17) 0.21645(13) 0.0154(4) Uani 1 1 d . . . . .
H4 H -0.078986 0.434319 0.206523 0.018 Uiso 1 1 calc R U . . .
N2 N 0.84646(18) 0.86972(17) 0.27046(14) 0.0171(4) Uani 1 1 d . . . . .
H2 H 0.912794 0.895814 0.271733 0.020 Uiso 1 1 calc DR U . . .
N1 N 0.69617(18) 0.87864(16) 0.29146(14) 0.0160(4) Uani 1 1 d . . . . .
C5 C 0.0523(2) 0.47012(18) 0.28640(15) 0.0142(5) Uani 1 1 d . . . . .
C6 C 0.0381(2) 0.4809(2) 0.15923(15) 0.0149(5) Uani 1 1 d . . . . .
C49 C 0.7996(2) 0.92109(19) 0.29555(15) 0.0157(5) Uani 1 1 d . . . . .
C10 C 0.1198(2) 0.5988(2) 0.09023(16) 0.0199(5) Uani 1 1 d . . . . .
H10 H 0.138993 0.661288 0.080332 0.024 Uiso 1 1 calc R U . . .
C9 C 0.1473(2) 0.5320(2) 0.05018(16) 0.0204(5) Uani 1 1 d . . . . .
H9 H 0.186955 0.550015 0.014845 0.024 Uiso 1 1 calc R U . . .
C26 C 0.3599(2) 0.4863(2) 0.45607(17) 0.0212(6) Uani 1 1 d . . . . .
H26 H 0.391062 0.442673 0.465364 0.025 Uiso 1 1 calc R U . . .
C11 C 0.0645(2) 0.5745(2) 0.14456(16) 0.0168(5) Uani 1 1 d . . . . .
C41 C 0.7280(2) 0.73411(19) 0.16000(16) 0.0158(5) Uani 1 1 d . . . . .
C38 C 0.7064(2) 0.6111(2) 0.26377(17) 0.0192(5) Uani 1 1 d . . . . .
H38 H 0.698358 0.568887 0.298046 0.023 Uiso 1 1 calc R U . . .
C42 C 0.6612(2) 0.6362(2) 0.13333(16) 0.0172(5) Uani 1 1 d . . . . .
H42 H 0.623692 0.610475 0.079158 0.021 Uiso 1 1 calc R U . . .
C4 C -0.0925(2) 0.3320(2) 0.30626(17) 0.0197(5) Uani 1 1 d . . . . .
H4A H -0.135590 0.329275 0.254707 0.030 Uiso 1 1 calc R U . . .
H4B H -0.137617 0.310337 0.339512 0.030 Uiso 1 1 calc R U . . .
H4C H -0.056470 0.289996 0.300125 0.030 Uiso 1 1 calc R U . . .
C21 C 0.2824(2) 0.4649(2) 0.38529(15) 0.0163(5) Uani 1 1 d . . . . .
C23 C 0.2670(2) 0.6143(2) 0.43123(15) 0.0165(5) Uani 1 1 d . . . . .
C7 C 0.0616(2) 0.4114(2) 0.11606(16) 0.0172(5) Uani 1 1 d . . . . .
C24 C 0.3466(2) 0.6334(2) 0.49978(17) 0.0233(6) Uani 1 1 d . . . . .
H24 H 0.370247 0.691463 0.538498 0.028 Uiso 1 1 calc R U . . .
C1 C 0.0511(2) 0.4385(2) 0.42672(16) 0.0199(5) Uani 1 1 d . . . . .
H1A H 0.092821 0.401502 0.422003 0.030 Uiso 1 1 calc R U . . .
H1B H 0.002011 0.409915 0.455628 0.030 Uiso 1 1 calc R U . . .
H1C H 0.097898 0.505390 0.454921 0.030 Uiso 1 1 calc R U . . .
C2 C -0.0107(2) 0.4365(2) 0.34464(16) 0.0161(5) Uani 1 1 d . . . . .
C8 C 0.1163(2) 0.4393(2) 0.06251(16) 0.0200(5) Uani 1 1 d . . . . .
H8 H 0.132880 0.393916 0.033643 0.024 Uiso 1 1 calc R U . . .
C39 C 0.7763(2) 0.7083(2) 0.29313(16) 0.0168(5) Uani 1 1 d . . . . .
C32 C 0.3985(2) 0.7203(2) 0.22314(17) 0.0179(5) Uani 1 1 d . . . . .
C22 C 0.2336(2) 0.52821(19) 0.37341(15) 0.0146(5) Uani 1 1 d . . . . .
C15 C 0.0328(2) 0.6439(2) 0.18930(16) 0.0202(5) Uani 1 1 d . . . . .
H15 H 0.052097 0.641869 0.245667 0.024 Uiso 1 1 calc R U . . .
C3 C -0.0710(2) 0.4990(2) 0.35439(17) 0.0203(5) Uani 1 1 d . . . . .
H3A H -0.021203 0.565050 0.382620 0.030 Uiso 1 1 calc R U . . .
H3B H -0.119674 0.472348 0.384124 0.030 Uiso 1 1 calc R U . . .
H3C H -0.110631 0.499356 0.302644 0.030 Uiso 1 1 calc R U . . .
C27 C 0.2141(2) 0.6830(2) 0.42146(16) 0.0189(5) Uani 1 1 d . . . . .
H27 H 0.141521 0.644300 0.384888 0.023 Uiso 1 1 calc R U . . .
C19 C 0.2520(2) 0.3740(2) 0.32295(16) 0.0193(5) Uani 1 1 d . . . . .
H19 H 0.223577 0.385567 0.271121 0.023 Uiso 1 1 calc R U . . .
C31 C 0.3982(2) 0.6679(2) 0.14909(16) 0.0175(5) Uani 1 1 d . . . . .
C40 C 0.7841(2) 0.77158(19) 0.24186(16) 0.0150(5) Uani 1 1 d . . . . .
C43 C 0.8448(2) 0.7497(2) 0.37793(17) 0.0223(6) Uani 1 1 d . . . . .
H43 H 0.839875 0.811329 0.397103 0.027 Uiso 1 1 calc R U . . .
C50 C 0.8761(2) 1.0300(2) 0.32533(17) 0.0202(5) Uani 1 1 d . . . . .
C30 C 0.4022(2) 0.5744(2) 0.14373(17) 0.0187(5) Uani 1 1 d . . . . .
C36 C 0.3877(2) 0.5140(2) 0.06522(18) 0.0247(6) Uani 1 1 d . . . . .
H36A H 0.406940 0.556087 0.029808 0.037 Uiso 1 1 calc R U . . .
H36B H 0.314083 0.467555 0.042723 0.037 Uiso 1 1 calc R U . . .
H36C H 0.432624 0.479333 0.072259 0.037 Uiso 1 1 calc R U . . .
C51 C 0.9780(3) 1.0389(2) 0.3829(2) 0.0310(7) Uani 1 1 d . . . . .
H51A H 1.021904 1.024321 0.353389 0.047 Uiso 1 1 calc DR U . . .
H51B H 0.960747 0.993407 0.416050 0.047 Uiso 1 1 calc R U . . .
H51C H 1.016335 1.104835 0.415829 0.047 Uiso 1 1 calc R U . . .
C18 C 0.1658(3) 0.2862(2) 0.3336(2) 0.0303(7) Uani 1 1 d . . . . .
H18A H 0.149607 0.229524 0.292710 0.045 Uiso 1 1 calc R U . . .
H18B H 0.102683 0.297856 0.329649 0.045 Uiso 1 1 calc R U . . .
H18C H 0.189810 0.274897 0.385201 0.045 Uiso 1 1 calc R U . . .
C25 C 0.3920(2) 0.5699(2) 0.51278(17) 0.0248(6) Uani 1 1 d . . . . .
H25 H 0.444962 0.583599 0.560507 0.030 Uiso 1 1 calc R U . . .
C46 C 0.7449(2) 0.8018(2) 0.10573(16) 0.0190(5) Uani 1 1 d . . . . .
H46 H 0.745087 0.863124 0.132354 0.023 Uiso 1 1 calc R U . . .
C37 C 0.6481(2) 0.57542(19) 0.18446(18) 0.0197(5) Uani 1 1 d . . . . .
H37 H 0.599655 0.509588 0.165452 0.024 Uiso 1 1 calc R U . . .
C59 C 0.6218(2) 0.9232(2) 0.39207(17) 0.0226(6) Uani 1 1 d D . . . .
C54 C 0.6378(2) 0.92667(19) 0.31771(16) 0.0176(5) Uani 1 1 d . . . . .
C47 C 0.6585(3) 0.7626(3) 0.0274(2) 0.0343(7) Uani 1 1 d . . . . .
H47A H 0.668066 0.812981 -0.001883 0.051 Uiso 1 1 calc R U . . .
H47B H 0.589880 0.742751 0.036604 0.051 Uiso 1 1 calc R U . . .
H47C H 0.662167 0.706980 -0.002993 0.051 Uiso 1 1 calc R U . . .
C34 C 0.4445(2) 0.6011(2) 0.29096(17) 0.0185(5) Uani 1 1 d . . . . .
C60 C 0.6042(3) 0.9782(2) 0.18797(19) 0.0242(6) Uani 1 1 d . . . . .
H60 H 0.664918 0.962379 0.185629 0.029 Uiso 1 1 calc R U . . .
C52 C 0.9029(3) 1.0651(2) 0.2534(2) 0.0278(7) Uani 1 1 d . . . . .
H52A H 0.952916 1.133157 0.269994 0.042 Uiso 1 1 calc R U . . .
H52B H 0.838676 1.057886 0.215074 0.042 Uiso 1 1 calc R U . . .
H52C H 0.934238 1.026624 0.229623 0.042 Uiso 1 1 calc R U . . .
C69 C 0.5768(3) 0.2992(2) 0.1314(2) 0.0283(6) Uani 1 1 d . . . . .
H69A H 0.536127 0.337288 0.117417 0.034 Uiso 1 1 calc R U . . .
H69B H 0.526386 0.232630 0.127153 0.034 Uiso 1 1 calc R U . . .
C16 C -0.0870(2) 0.6097(2) 0.16022(18) 0.0239(6) Uani 1 1 d . . . . .
H16A H -0.107925 0.614691 0.105929 0.036 Uiso 1 1 calc R U . . .
H16B H -0.107849 0.650199 0.193375 0.036 Uiso 1 1 calc R U . . .
H16C H -0.121572 0.542458 0.162817 0.036 Uiso 1 1 calc R U . . .
C55 C 0.5855(2) 0.9676(2) 0.26744(18) 0.0208(6) Uani 1 1 d . . . . .
C61 C 0.6321(3) 1.0811(2) 0.1776(2) 0.0328(7) Uani 1 1 d . . . . .
H61A H 0.572062 1.097066 0.176220 0.049 Uiso 1 1 calc R U . . .
H61B H 0.649603 1.085816 0.128477 0.049 Uiso 1 1 calc R U . . .
H61C H 0.692659 1.126374 0.221623 0.049 Uiso 1 1 calc R U . . .
C35 C 0.4181(2) 0.5382(2) 0.21403(17) 0.0197(5) Uani 1 1 d . . . . .
C56 C 0.5159(3) 0.9996(2) 0.2896(2) 0.0290(7) Uani 1 1 d . . . . .
H56 H 0.478770 1.024795 0.254634 0.035 Uiso 1 1 calc R U . . .
C20 C 0.3441(2) 0.3493(2) 0.31842(19) 0.0235(6) Uani 1 1 d . . . . .
H20A H 0.364712 0.324639 0.363830 0.035 Uiso 1 1 calc R U . . .
H20B H 0.403565 0.407318 0.318320 0.035 Uiso 1 1 calc R U . . .
H20C H 0.323115 0.299940 0.270184 0.035 Uiso 1 1 calc R U . . .
C12 C 0.0263(2) 0.3110(2) 0.13021(17) 0.0212(6) Uani 1 1 d . . . . .
H12 H 0.039428 0.317999 0.187966 0.025 Uiso 1 1 calc R U . . .
C44 C 0.8108(3) 0.6841(3) 0.4325(2) 0.0340(7) Uani 1 1 d . . . . .
H44A H 0.820037 0.624993 0.417739 0.051 Uiso 1 1 calc R U . . .
H44B H 0.736759 0.667562 0.428040 0.051 Uiso 1 1 calc R U . . .
H44C H 0.853889 0.717718 0.486714 0.051 Uiso 1 1 calc R U . . .
C17 C 0.0886(3) 0.7481(2) 0.1850(2) 0.0318(7) Uani 1 1 d . . . . .
H17A H 0.164753 0.768049 0.202381 0.048 Uiso 1 1 calc R U . . .
H17B H 0.070188 0.789890 0.219079 0.048 Uiso 1 1 calc R U . . .
H17C H 0.066897 0.753336 0.130907 0.048 Uiso 1 1 calc R U . . .
C58 C 0.5525(3) 0.9581(2) 0.41297(19) 0.0264(6) Uani 1 1 d . . . . .
H58 H 0.541883 0.956300 0.462899 0.032 Uiso 1 1 calc R U . . .
C68 C 0.6483(2) 0.3431(2) 0.21490(19) 0.0251(6) Uani 1 1 d . . . . .
H68A H 0.699308 0.408946 0.218013 0.030 Uiso 1 1 calc R U . . .
H68B H 0.688443 0.304419 0.228069 0.030 Uiso 1 1 calc R U . . .
C28 C 0.2030(3) 0.7265(2) 0.49866(18) 0.0273(6) Uani 1 1 d . . . . .
H28A H 0.272005 0.774095 0.532655 0.041 Uiso 1 1 calc R U . . .
H28B H 0.174588 0.675211 0.524888 0.041 Uiso 1 1 calc R U . . .
H28C H 0.155278 0.758015 0.487768 0.041 Uiso 1 1 calc R U . . .
C48 C 0.8536(3) 0.8262(3) 0.0938(2) 0.0313(7) Uani 1 1 d . . . . .
H48A H 0.856014 0.767269 0.068216 0.047 Uiso 1 1 calc R U . . .
H48B H 0.907893 0.854396 0.144814 0.047 Uiso 1 1 calc R U . . .
H48C H 0.866094 0.872611 0.060901 0.047 Uiso 1 1 calc R U . . .
C14 C 0.0845(3) 0.2539(3) 0.1036(2) 0.0347(8) Uani 1 1 d . . . . .
H14A H 0.064963 0.237639 0.046231 0.052 Uiso 1 1 calc R U . . .
H14B H 0.065462 0.194534 0.122196 0.052 Uiso 1 1 calc R U . . .
H14C H 0.160354 0.292980 0.125249 0.052 Uiso 1 1 calc R U . . .
C53 C 0.8378(2) 1.0972(2) 0.36706(19) 0.0246(6) Uani 1 1 d . . . . .
H53A H 0.816052 1.072769 0.410656 0.037 Uiso 1 1 calc R U . . .
H53B H 0.778035 1.099584 0.329924 0.037 Uiso 1 1 calc R U . . .
H53C H 0.894831 1.162123 0.387247 0.037 Uiso 1 1 calc R U . . .
C29 C 0.2691(3) 0.7637(2) 0.3847(2) 0.0292(7) Uani 1 1 d . . . . .
H29A H 0.230741 0.804412 0.378483 0.044 Uiso 1 1 calc R U . . .
H29B H 0.270677 0.735620 0.333255 0.044 Uiso 1 1 calc R U . . .
H29C H 0.341045 0.802863 0.418696 0.044 Uiso 1 1 calc R U . . .
C57 C 0.4992(3) 0.9954(2) 0.3623(2) 0.0300(7) Uani 1 1 d . . . . .
H57 H 0.451406 1.018013 0.376905 0.036 Uiso 1 1 calc R U . . .
C45 C 0.9601(3) 0.7745(3) 0.3824(2) 0.0292(7) Uani 1 1 d . . . . .
H45A H 1.004552 0.805184 0.436722 0.044 Uiso 1 1 calc R U . . .
H45B H 0.981651 0.818899 0.349063 0.044 Uiso 1 1 calc R U . . .
H45C H 0.967543 0.715339 0.364317 0.044 Uiso 1 1 calc R U . . .
C33 C 0.4278(2) 0.6891(2) 0.29430(17) 0.0196(5) Uani 1 1 d . . . . .
C13 C -0.0926(3) 0.2554(2) 0.0911(2) 0.0338(7) Uani 1 1 d . . . . .
H13A H -0.128402 0.294096 0.107351 0.051 Uiso 1 1 calc R U . . .
H13B H -0.117678 0.194355 0.107054 0.051 Uiso 1 1 calc R U . . .
H13C H -0.107604 0.242091 0.034052 0.051 Uiso 1 1 calc R U . . .
C67 C 0.5916(3) 0.3490(2) 0.2761(2) 0.0303(7) Uani 1 1 d . . . . .
H67A H 0.644308 0.389362 0.326810 0.036 Uiso 1 1 calc R U . . .
H67B H 0.545078 0.381279 0.260015 0.036 Uiso 1 1 calc R U . . .
C66 C 0.5268(3) 0.2515(3) 0.2876(2) 0.0322(7) Uani 1 1 d . . . . .
H66A H 0.473967 0.211275 0.237785 0.048 Uiso 1 1 calc R U . . .
H66B H 0.491639 0.259959 0.326785 0.048 Uiso 1 1 calc R U . . .
H66C H 0.572709 0.220164 0.305632 0.048 Uiso 1 1 calc R U . . .
C62 C 0.5089(3) 0.9080(3) 0.1192(2) 0.0400(8) Uani 1 1 d . . . . .
H62A H 0.497404 0.841565 0.121037 0.060 Uiso 1 1 calc R U . . .
H62B H 0.521861 0.919837 0.069717 0.060 Uiso 1 1 calc R U . . .
H62C H 0.446518 0.917746 0.123071 0.060 Uiso 1 1 calc R U . . .
C70 C 0.6397(3) 0.2972(3) 0.0743(2) 0.0447(9) Uani 1 1 d . . . . .
H70A H 0.592055 0.270678 0.020611 0.067 Uiso 1 1 calc R U . . .
H70B H 0.677099 0.256682 0.086339 0.067 Uiso 1 1 calc R U . . .
H70C H 0.690594 0.362890 0.079153 0.067 Uiso 1 1 calc R U . . .
C75 C 0.7142(4) 1.0091(3) 0.9862(3) 0.0534(11) Uani 1 1 d . . . . .
H75A H 0.644045 0.956750 0.961451 0.080 Uiso 1 1 calc R U . . .
H75B H 0.711112 1.071130 0.983548 0.080 Uiso 1 1 calc R U . . .
H75C H 0.738867 1.007958 1.041209 0.080 Uiso 1 1 calc R U . . .
C71 C 0.7813(5) 0.9643(4) 0.7262(3) 0.0655(13) Uani 1 1 d . . . . .
H71A H 0.828805 0.953862 0.698480 0.098 Uiso 1 1 calc R U . . .
H71B H 0.775239 1.024195 0.719344 0.098 Uiso 1 1 calc R U . . .
H71C H 0.711890 0.910054 0.704902 0.098 Uiso 1 1 calc R U . . .
C74 C 0.7892(4) 0.9960(4) 0.9438(3) 0.0562(11) Uani 1 1 d . . . . .
H74A H 0.859524 1.049870 0.968303 0.067 Uiso 1 1 calc R U . . .
H74B H 0.795637 0.935294 0.949720 0.067 Uiso 1 1 calc R U . . .
C63 C 0.6619(7) 0.8634(7) 0.4453(5) 0.020(2) Uani 0.433(10) 1 d D U P A 1
H63 H 0.666022 0.810275 0.409794 0.024 Uiso 0.433(10) 1 calc R U P A 1
C73 C 0.7535(4) 0.9926(3) 0.8577(3) 0.0504(10) Uani 1 1 d . . . . .
H73A H 0.752201 1.055194 0.852013 0.060 Uiso 1 1 calc R U . . .
H73B H 0.680931 0.942044 0.834313 0.060 Uiso 1 1 calc R U . . .
C72 C 0.8243(4) 0.9716(4) 0.8121(3) 0.0602(12) Uani 1 1 d . . . . .
H72A H 0.896156 1.023970 0.832956 0.072 Uiso 1 1 calc R U . . .
H72B H 0.828464 0.910430 0.819194 0.072 Uiso 1 1 calc R U . . .
C64 C 0.7754(5) 0.9305(6) 0.4974(4) 0.030(2) Uani 0.433(10) 1 d D U P A 1
H64A H 0.820303 0.952120 0.464019 0.045 Uiso 0.433(10) 1 calc R U P A 1
H64B H 0.802491 0.895157 0.531222 0.045 Uiso 0.433(10) 1 calc R U P A 1
H64C H 0.775145 0.986608 0.529891 0.045 Uiso 0.433(10) 1 calc R U P A 1
C65 C 0.5982(6) 0.8177(6) 0.4972(5) 0.0261(18) Uani 0.433(10) 1 d D U P A 1
H65A H 0.591666 0.867761 0.532460 0.039 Uiso 0.433(10) 1 calc R U P A 1
H65B H 0.633558 0.785130 0.528206 0.039 Uiso 0.433(10) 1 calc R U P A 1
H65C H 0.528153 0.770579 0.464548 0.039 Uiso 0.433(10) 1 calc R U P A 1
C0 C 0.6959(6) 0.9037(7) 0.4542(4) 0.0229(15) Uani 0.567(10) 1 d D U P A 2
H0 H 0.752442 0.898281 0.432956 0.027 Uiso 0.567(10) 1 calc R U P A 2
C2A C 0.6360(7) 0.8074(5) 0.4717(5) 0.0370(19) Uani 0.567(10) 1 d D U P A 2
H2AA H 0.576332 0.809379 0.488196 0.055 Uiso 0.567(10) 1 calc R U P A 2
H2AB H 0.682897 0.795636 0.513741 0.055 Uiso 0.567(10) 1 calc R U P A 2
H2AC H 0.610288 0.755387 0.424461 0.055 Uiso 0.567(10) 1 calc R U P A 2
C02B C 0.7481(5) 0.9837(5) 0.5305(3) 0.0320(16) Uani 0.567(10) 1 d D U P A 2
H02G H 0.786934 1.045291 0.519120 0.048 Uiso 0.567(10) 1 calc R U P A 2
H02H H 0.796641 0.967943 0.567895 0.048 Uiso 0.567(10) 1 calc R U P A 2
H02I H 0.693984 0.988849 0.553005 0.048 Uiso 0.567(10) 1 calc R U P A 2
H31 H 0.369(3) 0.682(3) 0.104(2) 0.015(8) Uiso 1 1 d . . . . .
H32 H 0.403(3) 0.783(3) 0.225(3) 0.035(11) Uiso 1 1 d . . . . .
H33 H 0.436(4) 0.727(4) 0.345(3) 0.040(12) Uiso 1 1 d . . . . .
H34 H 0.453(3) 0.573(3) 0.333(2) 0.021(9) Uiso 1 1 d . . . . .
H35 H 0.432(3) 0.486(3) 0.213(2) 0.023(9) Uiso 1 1 d . . . . .


_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
Tb1 N1 2.469(2) . ?
Tb1 C41 2.833(3) . ?
Tb1 C38 2.818(3) . ?
Tb1 C42 2.821(2) . ?
Tb1 C32 2.561(3) . ?
Tb1 C31 2.470(3) . ?
Tb1 C40 2.799(2) . ?
Tb1 C30 2.563(3) . ?
Tb1 C37 2.792(3) . ?
Tb1 C34 2.436(3) . ?
Tb1 C35 2.616(3) . ?
Tb1 C33 2.467(3) . ?
Tb2 N3 2.463(2) . ?
Tb2 C6 2.798(3) . ?
Tb2 C10 2.815(3) . ?
Tb2 C9 2.808(3) . ?
Tb2 C11 2.829(3) . ?
Tb2 C8 2.843(3) . ?
Tb2 C32 2.422(3) . ?
Tb2 C31 2.603(3) . ?
Tb2 C30 2.572(3) . ?
Tb2 C34 2.569(3) . ?
Tb2 C35 2.472(3) . ?
Tb2 C33 2.460(3) . ?
N3 C5 1.360(3) . ?
N3 C22 1.424(3) . ?
N4 H4 0.8800 . ?
N4 C5 1.315(4) . ?
N4 C6 1.388(3) . ?
N2 H2 0.8800 . ?
N2 C49 1.315(4) . ?
N2 C40 1.387(3) . ?
N1 C49 1.364(4) . ?
N1 C54 1.425(3) . ?
C5 C2 1.556(4) . ?
C6 C11 1.425(4) . ?
C6 C7 1.427(4) . ?
C49 C50 1.557(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.407(4) . ?
C10 C11 1.402(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.392(4) . ?
C26 H26 0.9500 . ?
C26 C21 1.397(4) . ?
C26 C25 1.382(4) . ?
C11 C15 1.520(4) . ?
C41 C42 1.394(4) . ?
C41 C40 1.433(4) . ?
C41 C46 1.515(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.398(4) . ?
C38 C37 1.399(4) . ?
C42 H42 0.9500 . ?
C42 C37 1.393(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C2 1.540(4) . ?
C21 C22 1.412(4) . ?
C21 C19 1.523(4) . ?
C23 C24 1.393(4) . ?
C23 C22 1.417(4) . ?
C23 C27 1.524(4) . ?
C7 C8 1.394(4) . ?
C7 C12 1.512(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.535(4) . ?
C2 C3 1.537(4) . ?
C8 H8 0.9500 . ?
C39 C40 1.422(4) . ?
C39 C43 1.519(4) . ?
C32 C31 1.466(4) . ?
C32 C33 1.459(4) . ?
C32 H32 0.94(5) . ?
C15 H15 1.0000 . ?
C15 C16 1.538(4) . ?
C15 C17 1.524(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.533(4) . ?
C27 C29 1.527(4) . ?
C19 H19 1.0000 . ?
C19 C18 1.525(4) . ?
C19 C20 1.526(4) . ?
C31 C30 1.455(4) . ?
C31 H31 0.93(4) . ?
C43 H43 1.0000 . ?
C43 C44 1.531(4) . ?
C43 C45 1.538(4) . ?
C50 C51 1.540(4) . ?
C50 C52 1.543(4) . ?
C50 C53 1.535(4) . ?
C30 C36 1.513(4) . ?
C30 C35 1.457(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C25 H25 0.9500 . ?
C46 H46 1.0000 . ?
C46 C47 1.525(4) . ?
C46 C48 1.540(4) . ?
C37 H37 0.9500 . ?
C59 C54 1.417(4) . ?
C59 C58 1.395(4) . ?
C59 C63 1.577(9) . ?
C59 C0 1.508(7) . ?
C54 C55 1.410(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C34 C35 1.463(4) . ?
C34 C33 1.460(4) . ?
C34 H34 0.94(4) . ?
C60 H60 1.0000 . ?
C60 C55 1.537(4) . ?
C60 C61 1.531(4) . ?
C60 C62 1.534(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C68 1.515(4) . ?
C69 C70 1.524(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C55 C56 1.380(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C35 H35 0.90(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.392(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C14 1.527(4) . ?
C12 C13 1.535(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C58 H58 0.9500 . ?
C58 C57 1.381(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C67 1.527(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C57 H57 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C33 H33 0.97(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C66 1.513(5) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 C74 1.514(7) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C72 1.505(8) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C73 1.509(7) . ?
C63 H63 1.0000 . ?
C63 C64 1.551(11) . ?
C63 C65 1.515(11) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C72 1.543(7) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C0 H0 1.0000 . ?
C0 C2A 1.528(10) . ?
C0 C02B 1.539(9) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C02B H02G 0.9800 . ?
C02B H02H 0.9800 . ?
C02B H02I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Tb1 C41 75.67(7) . . ?
N1 Tb1 C38 103.11(8) . . ?
N1 Tb1 C42 104.18(8) . . ?
N1 Tb1 C32 99.84(8) . . ?
N1 Tb1 C31 117.93(8) . . ?
N1 Tb1 C40 59.02(7) . . ?
N1 Tb1 C30 150.72(8) . . ?
N1 Tb1 C37 119.19(8) . . ?
N1 Tb1 C35 162.70(8) . . ?
C38 Tb1 C41 59.88(8) . . ?
C38 Tb1 C42 50.81(8) . . ?
C42 Tb1 C41 28.54(8) . . ?
C32 Tb1 C41 139.51(8) . . ?
C32 Tb1 C38 153.89(9) . . ?
C32 Tb1 C42 133.76(9) . . ?
C32 Tb1 C40 154.84(8) . . ?
C32 Tb1 C30 59.09(9) . . ?
C32 Tb1 C37 138.91(9) . . ?
C32 Tb1 C35 68.39(9) . . ?
C31 Tb1 C41 112.70(8) . . ?
C31 Tb1 C38 135.46(9) . . ?
C31 Tb1 C42 100.07(8) . . ?
C31 Tb1 C32 33.81(9) . . ?
C31 Tb1 C40 140.89(8) . . ?
C31 Tb1 C30 33.54(9) . . ?
C31 Tb1 C37 109.21(9) . . ?
C31 Tb1 C35 59.28(9) . . ?
C40 Tb1 C41 29.47(8) . . ?
C40 Tb1 C38 51.26(8) . . ?
C40 Tb1 C42 51.23(8) . . ?
C30 Tb1 C41 106.35(9) . . ?
C30 Tb1 C38 102.81(9) . . ?
C30 Tb1 C42 82.14(8) . . ?
C30 Tb1 C40 133.35(8) . . ?
C30 Tb1 C37 79.90(9) . . ?
C30 Tb1 C35 32.67(9) . . ?
C37 Tb1 C41 51.18(8) . . ?
C37 Tb1 C38 28.87(9) . . ?
C37 Tb1 C42 28.74(8) . . ?
C37 Tb1 C40 60.18(8) . . ?
C34 Tb1 N1 130.07(9) . . ?
C34 Tb1 C41 149.35(9) . . ?
C34 Tb1 C38 94.28(9) . . ?
C34 Tb1 C42 122.53(9) . . ?
C34 Tb1 C32 61.04(9) . . ?
C34 Tb1 C31 72.91(9) . . ?
C34 Tb1 C40 142.25(9) . . ?
C34 Tb1 C30 60.69(9) . . ?
C34 Tb1 C37 98.19(9) . . ?
C34 Tb1 C35 33.41(9) . . ?
C34 Tb1 C33 34.63(9) . . ?
C35 Tb1 C41 121.58(8) . . ?
C35 Tb1 C38 86.35(9) . . ?
C35 Tb1 C42 93.04(8) . . ?
C35 Tb1 C40 135.25(8) . . ?
C35 Tb1 C37 75.76(8) . . ?
C33 Tb1 N1 104.01(9) . . ?
C33 Tb1 C41 173.18(9) . . ?
C33 Tb1 C38 126.37(9) . . ?
C33 Tb1 C42 151.26(9) . . ?
C33 Tb1 C32 33.67(9) . . ?
C33 Tb1 C31 61.23(9) . . ?
C33 Tb1 C40 155.33(9) . . ?
C33 Tb1 C30 70.50(9) . . ?
C33 Tb1 C37 132.34(9) . . ?
C33 Tb1 C35 59.07(9) . . ?
N3 Tb2 C6 58.96(7) . . ?
N3 Tb2 C10 104.85(8) . . ?
N3 Tb2 C9 118.83(8) . . ?
N3 Tb2 C11 76.17(7) . . ?
N3 Tb2 C8 101.89(8) . . ?
N3 Tb2 C31 162.08(8) . . ?
N3 Tb2 C30 152.57(8) . . ?
N3 Tb2 C34 100.76(8) . . ?
N3 Tb2 C35 119.60(8) . . ?
C6 Tb2 C10 51.27(8) . . ?
C6 Tb2 C9 59.97(8) . . ?
C6 Tb2 C11 29.32(8) . . ?
C6 Tb2 C8 50.82(8) . . ?
C10 Tb2 C11 28.76(8) . . ?
C10 Tb2 C8 50.67(8) . . ?
C9 Tb2 C10 28.97(8) . . ?
C9 Tb2 C11 51.34(8) . . ?
C9 Tb2 C8 28.52(9) . . ?
C11 Tb2 C8 59.55(8) . . ?
C32 Tb2 N3 128.75(8) . . ?
C32 Tb2 C6 137.48(9) . . ?
C32 Tb2 C10 91.64(9) . . ?
C32 Tb2 C9 98.94(9) . . ?
C32 Tb2 C11 108.23(9) . . ?
C32 Tb2 C8 124.86(9) . . ?
C32 Tb2 C31 33.68(9) . . ?
C32 Tb2 C30 60.71(9) . . ?
C32 Tb2 C34 61.11(9) . . ?
C32 Tb2 C35 72.97(9) . . ?
C32 Tb2 C33 34.77(10) . . ?
C31 Tb2 C6 133.34(8) . . ?
C31 Tb2 C10 82.98(9) . . ?
C31 Tb2 C9 75.68(8) . . ?
C31 Tb2 C11 109.86(8) . . ?
C31 Tb2 C8 95.53(9) . . ?
C30 Tb2 C6 135.80(8) . . ?
C30 Tb2 C10 100.10(9) . . ?
C30 Tb2 C9 79.45(9) . . ?
C30 Tb2 C11 128.58(9) . . ?
C30 Tb2 C8 85.20(9) . . ?
C30 Tb2 C31 32.65(9) . . ?
C34 Tb2 C6 157.79(8) . . ?
C34 Tb2 C10 150.86(9) . . ?
C34 Tb2 C9 138.34(8) . . ?
C34 Tb2 C11 163.96(9) . . ?
C34 Tb2 C8 135.92(9) . . ?
C34 Tb2 C31 68.63(9) . . ?
C34 Tb2 C30 58.92(9) . . ?
C35 Tb2 C6 145.89(9) . . ?
C35 Tb2 C10 132.97(9) . . ?
C35 Tb2 C9 108.39(9) . . ?
C35 Tb2 C11 159.70(9) . . ?
C35 Tb2 C8 102.52(9) . . ?
C35 Tb2 C31 59.45(9) . . ?
C35 Tb2 C30 33.52(9) . . ?
C35 Tb2 C34 33.66(9) . . ?
C33 Tb2 N3 103.52(8) . . ?
C33 Tb2 C6 151.40(8) . . ?
C33 Tb2 C10 124.35(9) . . ?
C33 Tb2 C9 133.08(9) . . ?
C33 Tb2 C11 131.07(9) . . ?
C33 Tb2 C8 154.32(9) . . ?
C33 Tb2 C31 59.48(9) . . ?
C33 Tb2 C30 70.47(9) . . ?
C33 Tb2 C34 33.66(9) . . ?
C33 Tb2 C35 61.17(9) . . ?
C5 N3 Tb2 128.37(17) . . ?
C5 N3 C22 125.1(2) . . ?
C22 N3 Tb2 106.55(15) . . ?
C5 N4 H4 122.0 . . ?
C5 N4 C6 115.9(2) . . ?
C6 N4 H4 122.0 . . ?
C49 N2 H2 122.3 . . ?
C49 N2 C40 115.4(2) . . ?
C40 N2 H2 122.3 . . ?
C49 N1 Tb1 127.75(17) . . ?
C49 N1 C54 125.7(2) . . ?
C54 N1 Tb1 106.54(16) . . ?
N3 C5 C2 128.4(2) . . ?
N4 C5 N3 120.1(2) . . ?
N4 C5 C2 111.5(2) . . ?
N4 C6 Tb2 116.50(17) . . ?
N4 C6 C11 119.7(2) . . ?
N4 C6 C7 119.4(2) . . ?
C11 C6 Tb2 76.58(15) . . ?
C11 C6 C7 120.8(2) . . ?
C7 C6 Tb2 77.71(15) . . ?
N2 C49 N1 120.8(2) . . ?
N2 C49 C50 111.1(2) . . ?
N1 C49 C50 128.0(2) . . ?
Tb2 C10 H10 120.0 . . ?
C9 C10 Tb2 75.25(16) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 Tb2 76.18(16) . . ?
C11 C10 H10 119.6 . . ?
C11 C10 C9 120.8(3) . . ?
Tb2 C9 H9 117.8 . . ?
C10 C9 Tb2 75.78(16) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 Tb2 77.11(16) . . ?
C8 C9 C10 119.8(3) . . ?
C8 C9 H9 120.1 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C21 121.1(3) . . ?
C6 C11 Tb2 74.10(15) . . ?
C6 C11 C15 118.6(2) . . ?
C10 C11 Tb2 75.06(16) . . ?
C10 C11 C6 118.5(3) . . ?
C10 C11 C15 122.9(3) . . ?
C15 C11 Tb2 120.51(18) . . ?
C42 C41 Tb1 75.23(15) . . ?
C42 C41 C40 118.5(2) . . ?
C42 C41 C46 122.6(3) . . ?
C40 C41 Tb1 73.95(14) . . ?
C40 C41 C46 118.9(2) . . ?
C46 C41 Tb1 122.11(17) . . ?
Tb1 C38 H38 119.7 . . ?
C39 C38 Tb1 77.10(15) . . ?
C39 C38 H38 119.6 . . ?
C39 C38 C37 120.7(3) . . ?
C37 C38 Tb1 74.52(15) . . ?
C37 C38 H38 119.6 . . ?
Tb1 C42 H42 121.1 . . ?
C41 C42 Tb1 76.22(15) . . ?
C41 C42 H42 119.3 . . ?
C37 C42 Tb1 74.50(15) . . ?
C37 C42 C41 121.4(3) . . ?
C37 C42 H42 119.3 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
C26 C21 C22 119.0(3) . . ?
C26 C21 C19 119.6(2) . . ?
C22 C21 C19 121.4(2) . . ?
C24 C23 C22 118.7(3) . . ?
C24 C23 C27 119.9(2) . . ?
C22 C23 C27 121.4(2) . . ?
C6 C7 Tb2 73.08(15) . . ?
C6 C7 C12 118.9(2) . . ?
C8 C7 Tb2 75.28(16) . . ?
C8 C7 C6 118.2(3) . . ?
C8 C7 C12 122.9(3) . . ?
C12 C7 Tb2 121.97(18) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.5(3) . . ?
C25 C24 H24 119.2 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C4 C2 C5 107.3(2) . . ?
C1 C2 C5 117.6(2) . . ?
C1 C2 C4 107.8(2) . . ?
C1 C2 C3 107.9(2) . . ?
C3 C2 C5 108.4(2) . . ?
C3 C2 C4 107.5(2) . . ?
Tb2 C8 H8 121.2 . . ?
C9 C8 Tb2 74.37(16) . . ?
C9 C8 C7 121.7(3) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 Tb2 76.42(16) . . ?
C7 C8 H8 119.1 . . ?
C38 C39 Tb1 74.36(16) . . ?
C38 C39 C40 119.0(3) . . ?
C38 C39 C43 122.8(3) . . ?
C40 C39 Tb1 73.33(15) . . ?
C40 C39 C43 118.2(2) . . ?
C43 C39 Tb1 123.24(17) . . ?
Tb1 C32 H32 115(3) . . ?
Tb2 C32 Tb1 110.92(11) . . ?
Tb2 C32 H32 134(3) . . ?
C31 C32 Tb1 69.67(15) . . ?
C31 C32 Tb2 79.94(16) . . ?
C31 C32 H32 116(3) . . ?
C33 C32 Tb1 69.63(15) . . ?
C33 C32 Tb2 74.04(16) . . ?
C33 C32 C31 118.5(2) . . ?
C33 C32 H32 122(3) . . ?
C21 C22 N3 119.4(2) . . ?
C21 C22 C23 119.9(2) . . ?
C23 C22 N3 120.4(2) . . ?
C11 C15 H15 107.5 . . ?
C11 C15 C16 109.9(2) . . ?
C11 C15 C17 113.5(2) . . ?
C16 C15 H15 107.5 . . ?
C17 C15 H15 107.5 . . ?
C17 C15 C16 110.6(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C23 C27 H27 107.1 . . ?
C23 C27 C28 112.5(2) . . ?
C23 C27 C29 113.0(2) . . ?
C28 C27 H27 107.1 . . ?
C29 C27 H27 107.1 . . ?
C29 C27 C28 109.6(3) . . ?
C21 C19 H19 107.3 . . ?
C21 C19 C18 112.4(2) . . ?
C21 C19 C20 113.8(2) . . ?
C18 C19 H19 107.3 . . ?
C18 C19 C20 108.5(2) . . ?
C20 C19 H19 107.3 . . ?
Tb1 C31 Tb2 108.04(10) . . ?
Tb1 C31 H31 139(2) . . ?
Tb2 C31 H31 113(2) . . ?
C32 C31 Tb1 76.52(16) . . ?
C32 C31 Tb2 66.38(15) . . ?
C32 C31 H31 117(2) . . ?
C30 C31 Tb1 76.75(17) . . ?
C30 C31 Tb2 72.51(16) . . ?
C30 C31 C32 119.8(2) . . ?
C30 C31 H31 119(2) . . ?
N2 C40 Tb1 116.94(16) . . ?
N2 C40 C41 119.5(2) . . ?
N2 C40 C39 120.4(3) . . ?
C41 C40 Tb1 76.58(14) . . ?
C39 C40 Tb1 77.54(15) . . ?
C39 C40 C41 120.1(2) . . ?
C39 C43 H43 107.5 . . ?
C39 C43 C44 113.9(3) . . ?
C39 C43 C45 109.7(2) . . ?
C44 C43 H43 107.5 . . ?
C44 C43 C45 110.4(3) . . ?
C45 C43 H43 107.5 . . ?
C51 C50 C49 108.2(2) . . ?
C51 C50 C52 108.0(3) . . ?
C52 C50 C49 106.8(2) . . ?
C53 C50 C49 117.2(2) . . ?
C53 C50 C51 107.3(3) . . ?
C53 C50 C52 109.0(2) . . ?
Tb1 C30 Tb2 106.17(10) . . ?
C31 C30 Tb1 69.71(16) . . ?
C31 C30 Tb2 74.84(15) . . ?
C31 C30 C36 120.1(3) . . ?
C31 C30 C35 119.7(2) . . ?
C36 C30 Tb1 127.41(19) . . ?
C36 C30 Tb2 126.4(2) . . ?
C35 C30 Tb1 75.68(17) . . ?
C35 C30 Tb2 69.50(16) . . ?
C35 C30 C36 120.1(3) . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C26 C25 H25 120.1 . . ?
C24 C25 C26 119.8(3) . . ?
C24 C25 H25 120.1 . . ?
C41 C46 H46 107.6 . . ?
C41 C46 C47 113.3(3) . . ?
C41 C46 C48 109.4(2) . . ?
C47 C46 H46 107.6 . . ?
C47 C46 C48 111.1(3) . . ?
C48 C46 H46 107.6 . . ?
Tb1 C37 H37 117.5 . . ?
C38 C37 Tb1 76.61(15) . . ?
C38 C37 H37 120.0 . . ?
C42 C37 Tb1 76.77(15) . . ?
C42 C37 C38 120.1(3) . . ?
C42 C37 H37 120.0 . . ?
C54 C59 C63 122.0(4) . . ?
C54 C59 C0 119.9(3) . . ?
C58 C59 C54 119.2(3) . . ?
C58 C59 C63 117.7(4) . . ?
C58 C59 C0 119.4(3) . . ?
C59 C54 N1 119.3(3) . . ?
C55 C54 N1 121.0(3) . . ?
C55 C54 C59 119.2(3) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Tb1 C34 Tb2 110.17(11) . . ?
Tb1 C34 H34 131(2) . . ?
Tb2 C34 H34 119(2) . . ?
C35 C34 Tb1 80.06(16) . . ?
C35 C34 Tb2 69.53(16) . . ?
C35 C34 H34 115(2) . . ?
C33 C34 Tb1 73.84(16) . . ?
C33 C34 Tb2 69.06(16) . . ?
C33 C34 C35 118.3(3) . . ?
C33 C34 H34 124(2) . . ?
C55 C60 H60 107.8 . . ?
C61 C60 H60 107.8 . . ?
C61 C60 C55 112.4(3) . . ?
C61 C60 C62 109.1(3) . . ?
C62 C60 H60 107.8 . . ?
C62 C60 C55 111.8(3) . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
H69A C69 H69B 108.0 . . ?
C68 C69 H69A 109.4 . . ?
C68 C69 H69B 109.4 . . ?
C68 C69 C70 111.1(3) . . ?
C70 C69 H69A 109.4 . . ?
C70 C69 H69B 109.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C54 C55 C60 121.6(2) . . ?
C56 C55 C54 119.8(3) . . ?
C56 C55 C60 118.6(3) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Tb1 C35 H35 119(3) . . ?
Tb2 C35 Tb1 107.53(10) . . ?
Tb2 C35 H35 133(3) . . ?
C30 C35 Tb1 71.65(16) . . ?
C30 C35 Tb2 76.99(17) . . ?
C30 C35 C34 120.0(2) . . ?
C30 C35 H35 120(2) . . ?
C34 C35 Tb1 66.53(15) . . ?
C34 C35 Tb2 76.81(16) . . ?
C34 C35 H35 118(2) . . ?
C55 C56 H56 119.5 . . ?
C55 C56 C57 121.1(3) . . ?
C57 C56 H56 119.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C7 C12 H12 107.4 . . ?
C7 C12 C14 114.5(3) . . ?
C7 C12 C13 109.2(3) . . ?
C14 C12 H12 107.4 . . ?
C14 C12 C13 110.6(3) . . ?
C13 C12 H12 107.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C59 C58 H58 119.5 . . ?
C57 C58 C59 121.1(3) . . ?
C57 C58 H58 119.5 . . ?
C69 C68 H68A 108.6 . . ?
C69 C68 H68B 108.6 . . ?
C69 C68 C67 114.6(3) . . ?
H68A C68 H68B 107.6 . . ?
C67 C68 H68A 108.6 . . ?
C67 C68 H68B 108.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C56 C57 H57 120.2 . . ?
C58 C57 C56 119.6(3) . . ?
C58 C57 H57 120.2 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Tb1 C33 H33 124(3) . . ?
Tb2 C33 Tb1 112.86(11) . . ?
Tb2 C33 H33 123(3) . . ?
C32 C33 Tb1 76.70(16) . . ?
C32 C33 Tb2 71.18(16) . . ?
C32 C33 C34 121.0(2) . . ?
C32 C33 H33 120(3) . . ?
C34 C33 Tb1 71.53(15) . . ?
C34 C33 Tb2 77.28(17) . . ?
C34 C33 H33 119(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C68 C67 H67A 108.9 . . ?
C68 C67 H67B 108.9 . . ?
H67A C67 H67B 107.7 . . ?
C66 C67 C68 113.3(3) . . ?
C66 C67 H67A 108.9 . . ?
C66 C67 H67B 108.9 . . ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
C67 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
C75 C74 H74A 109.1 . . ?
C75 C74 H74B 109.1 . . ?
H74A C74 H74B 107.9 . . ?
C73 C74 C75 112.4(4) . . ?
C73 C74 H74A 109.1 . . ?
C73 C74 H74B 109.1 . . ?
C59 C63 H63 107.2 . . ?
C64 C63 C59 107.6(7) . . ?
C64 C63 H63 107.2 . . ?
C65 C63 C59 118.4(6) . . ?
C65 C63 H63 107.2 . . ?
C65 C63 C64 108.7(6) . . ?
C74 C73 H73A 108.9 . . ?
C74 C73 H73B 108.9 . . ?
C74 C73 C72 113.3(4) . . ?
H73A C73 H73B 107.7 . . ?
C72 C73 H73A 108.9 . . ?
C72 C73 H73B 108.9 . . ?
C71 C72 C73 110.5(4) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C73 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
H72A C72 H72B 108.1 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C59 C0 H0 108.3 . . ?
C59 C0 C2A 109.0(6) . . ?
C59 C0 C02B 113.3(6) . . ?
C2A C0 H0 108.3 . . ?
C2A C0 C02B 109.6(5) . . ?
C02B C0 H0 108.3 . . ?
C0 C2A H2AA 109.5 . . ?
C0 C2A H2AB 109.5 . . ?
C0 C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C0 C02B H02G 109.5 . . ?
C0 C02B H02H 109.5 . . ?
C0 C02B H02I 109.5 . . ?
H02G C02B H02H 109.5 . . ?
H02G C02B H02I 109.5 . . ?
H02H C02B H02I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 N1 C49 N2 -0.8(4) . . . . ?
Tb1 N1 C49 C50 177.0(2) . . . . ?
Tb1 N1 C54 C59 81.3(3) . . . . ?
Tb1 N1 C54 C55 -91.1(3) . . . . ?
Tb1 C41 C42 C37 -61.9(2) . . . . ?
Tb1 C41 C40 N2 -113.6(2) . . . . ?
Tb1 C41 C40 C39 66.8(2) . . . . ?
Tb1 C41 C46 C47 -73.7(3) . . . . ?
Tb1 C41 C46 C48 161.8(2) . . . . ?
Tb1 C38 C39 C40 -60.3(2) . . . . ?
Tb1 C38 C39 C43 119.8(2) . . . . ?
Tb1 C38 C37 C42 65.8(2) . . . . ?
Tb1 C42 C37 C38 -65.7(2) . . . . ?
Tb1 C39 C40 N2 114.1(2) . . . . ?
Tb1 C39 C40 C41 -66.3(2) . . . . ?
Tb1 C39 C43 C44 77.0(3) . . . . ?
Tb1 C39 C43 C45 -158.7(2) . . . . ?
Tb1 C32 C31 Tb2 116.90(8) . . . . ?
Tb1 C32 C31 C30 65.9(2) . . . . ?
Tb1 C32 C33 Tb2 -120.15(8) . . . . ?
Tb1 C32 C33 C34 -58.6(2) . . . . ?
Tb1 C31 C30 Tb2 114.07(8) . . . . ?
Tb1 C31 C30 C36 -122.3(3) . . . . ?
Tb1 C31 C30 C35 59.0(2) . . . . ?
Tb1 C30 C35 Tb2 113.73(8) . . . . ?
Tb1 C30 C35 C34 47.5(2) . . . . ?
Tb1 C34 C35 Tb2 -116.04(8) . . . . ?
Tb1 C34 C35 C30 -49.7(2) . . . . ?
Tb1 C34 C33 Tb2 119.68(8) . . . . ?
Tb1 C34 C33 C32 61.1(2) . . . . ?
Tb2 N3 C5 N4 0.4(4) . . . . ?
Tb2 N3 C5 C2 -179.08(19) . . . . ?
Tb2 N3 C22 C21 -78.7(2) . . . . ?
Tb2 N3 C22 C23 95.2(2) . . . . ?
Tb2 C6 C11 C10 62.7(2) . . . . ?
Tb2 C6 C11 C15 -116.5(2) . . . . ?
Tb2 C6 C7 C8 -62.3(2) . . . . ?
Tb2 C6 C7 C12 117.7(2) . . . . ?
Tb2 C10 C9 C8 65.8(2) . . . . ?
Tb2 C10 C11 C6 -62.2(2) . . . . ?
Tb2 C10 C11 C15 117.0(3) . . . . ?
Tb2 C9 C8 C7 62.6(3) . . . . ?
Tb2 C11 C15 C16 -158.26(18) . . . . ?
Tb2 C11 C15 C17 77.3(3) . . . . ?
Tb2 C7 C8 C9 -61.6(3) . . . . ?
Tb2 C7 C12 C14 -73.2(3) . . . . ?
Tb2 C7 C12 C13 162.2(2) . . . . ?
Tb2 C32 C31 Tb1 -116.90(8) . . . . ?
Tb2 C32 C31 C30 -51.0(2) . . . . ?
Tb2 C32 C33 Tb1 120.15(8) . . . . ?
Tb2 C32 C33 C34 61.6(2) . . . . ?
Tb2 C31 C30 Tb1 -114.07(8) . . . . ?
Tb2 C31 C30 C36 123.6(3) . . . . ?
Tb2 C31 C30 C35 -55.1(2) . . . . ?
Tb2 C30 C35 Tb1 -113.73(8) . . . . ?
Tb2 C30 C35 C34 -66.2(2) . . . . ?
Tb2 C34 C35 Tb1 116.04(8) . . . . ?
Tb2 C34 C35 C30 66.3(2) . . . . ?
Tb2 C34 C33 Tb1 -119.68(9) . . . . ?
Tb2 C34 C33 C32 -58.6(2) . . . . ?
N3 C5 C2 C4 -127.6(3) . . . . ?
N3 C5 C2 C1 -6.0(4) . . . . ?
N3 C5 C2 C3 116.6(3) . . . . ?
N4 C5 C2 C4 52.9(3) . . . . ?
N4 C5 C2 C1 174.4(2) . . . . ?
N4 C5 C2 C3 -62.9(3) . . . . ?
N4 C6 C11 Tb2 113.1(2) . . . . ?
N4 C6 C11 C10 175.7(2) . . . . ?
N4 C6 C11 C15 -3.4(4) . . . . ?
N4 C6 C7 Tb2 -113.7(2) . . . . ?
N4 C6 C7 C8 -176.0(2) . . . . ?
N4 C6 C7 C12 4.0(4) . . . . ?
N2 C49 C50 C51 -50.3(3) . . . . ?
N2 C49 C50 C52 65.8(3) . . . . ?
N2 C49 C50 C53 -171.6(3) . . . . ?
N1 C49 C50 C51 131.7(3) . . . . ?
N1 C49 C50 C52 -112.2(3) . . . . ?
N1 C49 C50 C53 10.4(4) . . . . ?
N1 C54 C55 C60 -10.8(4) . . . . ?
N1 C54 C55 C56 169.4(3) . . . . ?
C5 N3 C22 C21 102.3(3) . . . . ?
C5 N3 C22 C23 -83.8(3) . . . . ?
C5 N4 C6 Tb2 -4.6(3) . . . . ?
C5 N4 C6 C11 -93.8(3) . . . . ?
C5 N4 C6 C7 85.9(3) . . . . ?
C6 N4 C5 N3 3.1(4) . . . . ?
C6 N4 C5 C2 -177.3(2) . . . . ?
C6 C11 C15 C16 -70.6(3) . . . . ?
C6 C11 C15 C17 165.0(3) . . . . ?
C6 C7 C8 Tb2 61.2(2) . . . . ?
C6 C7 C8 C9 -0.5(4) . . . . ?
C6 C7 C12 C14 -160.5(3) . . . . ?
C6 C7 C12 C13 74.9(3) . . . . ?
C49 N2 C40 Tb1 2.3(3) . . . . ?
C49 N2 C40 C41 91.6(3) . . . . ?
C49 N2 C40 C39 -88.7(3) . . . . ?
C49 N1 C54 C59 -98.6(3) . . . . ?
C49 N1 C54 C55 89.0(3) . . . . ?
C10 C9 C8 Tb2 -65.1(2) . . . . ?
C10 C9 C8 C7 -2.5(4) . . . . ?
C10 C11 C15 C16 110.3(3) . . . . ?
C10 C11 C15 C17 -14.1(4) . . . . ?
C9 C10 C11 Tb2 63.1(2) . . . . ?
C9 C10 C11 C6 1.0(4) . . . . ?
C9 C10 C11 C15 -179.9(3) . . . . ?
C26 C21 C22 N3 177.0(2) . . . . ?
C26 C21 C22 C23 3.1(4) . . . . ?
C26 C21 C19 C18 87.8(3) . . . . ?
C26 C21 C19 C20 -35.9(4) . . . . ?
C11 C6 C7 Tb2 66.0(2) . . . . ?
C11 C6 C7 C8 3.7(4) . . . . ?
C11 C6 C7 C12 -176.3(2) . . . . ?
C11 C10 C9 Tb2 -63.6(2) . . . . ?
C11 C10 C9 C8 2.2(4) . . . . ?
C41 C42 C37 Tb1 62.7(2) . . . . ?
C41 C42 C37 C38 -3.0(4) . . . . ?
C38 C39 C40 Tb1 60.8(2) . . . . ?
C38 C39 C40 N2 174.9(2) . . . . ?
C38 C39 C40 C41 -5.4(4) . . . . ?
C38 C39 C43 C44 -15.2(4) . . . . ?
C38 C39 C43 C45 109.1(3) . . . . ?
C42 C41 C40 Tb1 -62.7(2) . . . . ?
C42 C41 C40 N2 -176.3(2) . . . . ?
C42 C41 C40 C39 4.0(4) . . . . ?
C42 C41 C46 C47 18.9(4) . . . . ?
C42 C41 C46 C48 -105.7(3) . . . . ?
C21 C26 C25 C24 0.3(5) . . . . ?
C23 C24 C25 C26 1.5(5) . . . . ?
C7 C6 C11 Tb2 -66.6(2) . . . . ?
C7 C6 C11 C10 -3.9(4) . . . . ?
C7 C6 C11 C15 176.9(2) . . . . ?
C24 C23 C22 N3 -175.2(2) . . . . ?
C24 C23 C22 C21 -1.3(4) . . . . ?
C24 C23 C27 C28 -35.4(4) . . . . ?
C24 C23 C27 C29 89.4(3) . . . . ?
C8 C7 C12 C14 19.5(4) . . . . ?
C8 C7 C12 C13 -105.2(3) . . . . ?
C39 C38 C37 Tb1 -64.3(2) . . . . ?
C39 C38 C37 C42 1.5(4) . . . . ?
C32 C31 C30 Tb1 -65.7(2) . . . . ?
C32 C31 C30 Tb2 48.3(2) . . . . ?
C32 C31 C30 C36 172.0(3) . . . . ?
C32 C31 C30 C35 -6.7(4) . . . . ?
C22 N3 C5 N4 179.2(2) . . . . ?
C22 N3 C5 C2 -0.3(4) . . . . ?
C22 C21 C19 C18 -91.9(3) . . . . ?
C22 C21 C19 C20 144.4(3) . . . . ?
C22 C23 C24 C25 -1.0(4) . . . . ?
C22 C23 C27 C28 141.5(3) . . . . ?
C22 C23 C27 C29 -93.7(3) . . . . ?
C27 C23 C24 C25 176.0(3) . . . . ?
C27 C23 C22 N3 7.8(4) . . . . ?
C27 C23 C22 C21 -178.3(2) . . . . ?
C19 C21 C22 N3 -3.3(4) . . . . ?
C19 C21 C22 C23 -177.2(2) . . . . ?
C31 C32 C33 Tb1 51.4(2) . . . . ?
C31 C32 C33 Tb2 -68.8(2) . . . . ?
C31 C32 C33 C34 -7.2(4) . . . . ?
C31 C30 C35 Tb1 -56.1(2) . . . . ?
C31 C30 C35 Tb2 57.6(2) . . . . ?
C31 C30 C35 C34 -8.6(4) . . . . ?
C40 N2 C49 N1 -1.2(4) . . . . ?
C40 N2 C49 C50 -179.3(2) . . . . ?
C40 C41 C42 Tb1 62.1(2) . . . . ?
C40 C41 C42 C37 0.2(4) . . . . ?
C40 C41 C46 C47 -162.1(3) . . . . ?
C40 C41 C46 C48 73.3(3) . . . . ?
C40 C39 C43 C44 164.8(3) . . . . ?
C40 C39 C43 C45 -70.8(3) . . . . ?
C43 C39 C40 Tb1 -119.3(2) . . . . ?
C43 C39 C40 N2 -5.2(4) . . . . ?
C43 C39 C40 C41 174.5(2) . . . . ?
C36 C30 C35 Tb1 125.2(3) . . . . ?
C36 C30 C35 Tb2 -121.0(3) . . . . ?
C36 C30 C35 C34 172.7(3) . . . . ?
C25 C26 C21 C22 -2.6(4) . . . . ?
C25 C26 C21 C19 177.7(3) . . . . ?
C46 C41 C42 Tb1 -118.9(2) . . . . ?
C46 C41 C42 C37 179.2(2) . . . . ?
C46 C41 C40 Tb1 118.2(2) . . . . ?
C46 C41 C40 N2 4.6(4) . . . . ?
C46 C41 C40 C39 -175.0(2) . . . . ?
C37 C38 C39 Tb1 63.0(2) . . . . ?
C37 C38 C39 C40 2.7(4) . . . . ?
C37 C38 C39 C43 -177.3(2) . . . . ?
C59 C54 C55 C60 176.7(3) . . . . ?
C59 C54 C55 C56 -3.0(4) . . . . ?
C59 C58 C57 C56 -1.0(5) . . . . ?
C54 N1 C49 N2 179.1(3) . . . . ?
C54 N1 C49 C50 -3.1(4) . . . . ?
C54 C59 C58 C57 0.4(5) . . . . ?
C54 C59 C63 C64 89.2(6) . . . . ?
C54 C59 C63 C65 -147.2(6) . . . . ?
C54 C59 C0 C2A -115.0(6) . . . . ?
C54 C59 C0 C02B 122.6(5) . . . . ?
C54 C55 C56 C57 2.4(5) . . . . ?
C60 C55 C56 C57 -177.3(3) . . . . ?
C69 C68 C67 C66 69.3(4) . . . . ?
C55 C56 C57 C58 -0.4(5) . . . . ?
C61 C60 C55 C54 -127.9(3) . . . . ?
C61 C60 C55 C56 51.9(4) . . . . ?
C35 C34 C33 Tb1 -68.9(2) . . . . ?
C35 C34 C33 Tb2 50.8(2) . . . . ?
C35 C34 C33 C32 -7.8(4) . . . . ?
C12 C7 C8 Tb2 -118.8(3) . . . . ?
C12 C7 C8 C9 179.6(3) . . . . ?
C58 C59 C54 N1 -170.9(3) . . . . ?
C58 C59 C54 C55 1.6(4) . . . . ?
C58 C59 C63 C64 -102.8(6) . . . . ?
C58 C59 C63 C65 20.8(10) . . . . ?
C58 C59 C0 C2A 78.9(7) . . . . ?
C58 C59 C0 C02B -43.5(8) . . . . ?
C33 C32 C31 Tb1 -51.4(2) . . . . ?
C33 C32 C31 Tb2 65.5(2) . . . . ?
C33 C32 C31 C30 14.5(4) . . . . ?
C33 C34 C35 Tb1 65.4(2) . . . . ?
C33 C34 C35 Tb2 -50.6(2) . . . . ?
C33 C34 C35 C30 15.7(4) . . . . ?
C62 C60 C55 C54 108.9(3) . . . . ?
C62 C60 C55 C56 -71.3(4) . . . . ?
C70 C69 C68 C67 179.3(3) . . . . ?
C75 C74 C73 C72 -175.7(4) . . . . ?
C74 C73 C72 C71 177.1(4) . . . . ?
C63 C59 C54 N1 -3.0(6) . . . . ?
C63 C59 C54 C55 169.5(5) . . . . ?
C63 C59 C58 C57 -168.0(5) . . . . ?
C0 C59 C54 N1 22.9(6) . . . . ?
C0 C59 C54 C55 -164.5(5) . . . . ?
C0 C59 C58 C57 166.6(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 2.549
_oxdiff_exptl_absorpt_empirical_full_min 0.639
####################################################################### 
# 
# 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_1Gd
_database_code_depnum_ccdc_archive 'CCDC 2402307'
loop_
_audit_author_name
_audit_author_address
'Peng-Bo JIn'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2024-11-13 deposited with the CCDC.	2024-12-24 downloaded from the CCDC.
;
_audit_creation_date             2024-11-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H86 Gd I N4, C7 H8'
_chemical_formula_sum            'C65 H94 Gd I N4'
_chemical_formula_weight         1215.59
_chemical_melting_point          ?
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'
I I -0.4742 1.8119 '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'

_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        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.171(2)
_cell_length_b                   11.0443(10)
_cell_length_c                   23.940(3)
_cell_angle_alpha                90
_cell_angle_beta                 119.762(3)
_cell_angle_gamma                90
_cell_volume                     6007.0(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9215
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      25.353
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.659
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2516
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38569
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.353
_diffrn_reflns_theta_min         2.050
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4969
_reflns_number_total             5438
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5438
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0254
_refine_ls_restrained_S_all      1.026
_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)+(0.0272P)²+1.4152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0607
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C2-C3
 1.51 with sigma of 0.02
 C3-C4 = C3-C8 = C5-C6
 1.39 with sigma of 0.02
 C4-C5 = C6-C7 = C7-C8
 1.38 with sigma of 0.02
 C2-C4 = C2-C8
 2.52 with sigma of 0.04
 C3-C5
 2.42 with sigma of 0.04
 C3-C7
 2.41 with sigma of 0.04
 C4-C6
 2.39 with sigma of 0.04
 C5-C7 = C6-C8
 2.4 with sigma of 0.04
 C3-C4 \\sim C4-C5 \\sim C5-C6 \\sim C6-C7 \\sim C7-C8 \\sim C8-C3
 with sigma of 0.02
 C3-C7 \\sim C3-C5 \\sim C8-C6 \\sim C4-C8 \\sim C5-C7 \\sim C4-C6
 with sigma of 0.04
 C2-C8 \\sim C2-C4
 with sigma of 0.04
2. Restrained planarity
 C2, C3, C4, C5, C6, C7, C8
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C2, C3, C4, C5, C6, C7, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) C3(0.5) C4(0.5) H4(0.5) C5(0.5)
 H5(0.5) C6(0.5) H6(0.5) C7(0.5) H7(0.5) C8(0.5) H8(0.5)
6.a Ternary CH refined with riding coordinates:
 C00B(H00B), C00D(H00D), C00F(H00F), C00M(H00M)
6.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00H(H00H), C00J(H00J), C00L(H00L), C00N(H00N), C00Q(H00U),
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8)
6.c Idealised Me refined as rotating group:
 C00G(H00A,H00C,H00E), C00K(H00G,H00I,H00K), C00O(H00O,H00P,H00Q), C00P(H00R,
 H00S,H00T), C00R(H00V,H00W,H00X), C00S(H00Y,H,HA), C00U(H00,HB,HC), C00V(H1,HD,
 HE), C00W(H2,HF,HG), C00X(H3,HH,HI), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.500000 0.76762(2) 0.250000 0.01877(6) Uani 1 2 d S T P . .
I002 I 0.500000 1.03316(2) 0.250000 0.04180(9) Uani 1 2 d S T P . .
N003 N 0.49591(8) 0.6631(2) 0.16318(9) 0.0215(4) Uani 1 1 d . . . . .
N004 N 0.58141(8) 0.75307(19) 0.22780(9) 0.0221(5) Uani 1 1 d . . . . .
C005 C 0.44554(10) 0.6263(2) 0.10326(11) 0.0221(5) Uani 1 1 d . . . . .
C006 C 0.40823(11) 0.7159(2) 0.06087(12) 0.0243(5) Uani 1 1 d . . . . .
C007 C 0.55001(10) 0.6941(2) 0.17230(11) 0.0222(5) Uani 1 1 d . . . . .
C008 C 0.43074(10) 0.5030(2) 0.09016(11) 0.0240(5) Uani 1 1 d . . . . .
C009 C 0.35947(12) 0.6798(3) 0.00336(12) 0.0316(6) Uani 1 1 d . . . . .
H009 H 0.334657 0.739691 -0.026113 0.038 Uiso 1 1 calc R U . . .
C00A C 0.65928(12) 0.9034(3) 0.24558(13) 0.0310(6) Uani 1 1 d . . . . .
C00B C 0.66867(12) 0.5936(3) 0.32327(13) 0.0313(6) Uani 1 1 d . . . . .
H00B H 0.626675 0.600646 0.312551 0.038 Uiso 1 1 calc R U . . .
C00C C 0.64202(10) 0.7897(3) 0.25719(11) 0.0249(6) Uani 1 1 d . . . . .
C00D C 0.46454(12) 0.4030(2) 0.13781(13) 0.0291(6) Uani 1 1 d . . . . .
H00D H 0.504360 0.435295 0.169197 0.035 Uiso 1 1 calc R U . . .
C00E C 0.68474(11) 0.7104(3) 0.30321(12) 0.0279(6) Uani 1 1 d . . . . .
C00F C 0.41645(13) 0.8493(3) 0.07870(13) 0.0322(6) Uani 1 1 d . . . . .
H00F H 0.457815 0.861150 0.114351 0.039 Uiso 1 1 calc R U . . .
C00G C 0.37505(15) 0.8825(3) 0.10422(16) 0.0442(8) Uani 1 1 d . . . . .
H00A H 0.334147 0.875662 0.069412 0.066 Uiso 1 1 calc R U . . .
H00C H 0.382825 0.965899 0.120354 0.066 Uiso 1 1 calc R U . . .
H00E H 0.381646 0.827330 0.139227 0.066 Uiso 1 1 calc R U . . .
C00H C 0.38097(11) 0.4721(3) 0.03188(12) 0.0305(6) Uani 1 1 d . . . . .
H00H H 0.370652 0.389261 0.022002 0.037 Uiso 1 1 calc R U . . .
C00I C 0.56916(11) 0.6666(3) 0.12117(12) 0.0322(6) Uani 1 1 d . . . . .
C00J C 0.71922(12) 0.9298(3) 0.27511(14) 0.0384(7) Uani 1 1 d . . . . .
H00J H 0.731190 1.005648 0.266760 0.046 Uiso 1 1 calc R U . . .
C00K C 0.63536(12) 0.6848(3) 0.14466(13) 0.0381(7) Uani 1 1 d . . . . .
H00G H 0.645849 0.769915 0.156259 0.057 Uiso 1 1 calc R U . . .
H00I H 0.643495 0.662401 0.110222 0.057 Uiso 1 1 calc R U . . .
H00K H 0.658700 0.633625 0.182379 0.057 Uiso 1 1 calc R U . . .
C00L C 0.34648(12) 0.5605(3) -0.01168(12) 0.0336(6) Uani 1 1 d . . . . .
H00L H 0.313857 0.537985 -0.051929 0.040 Uiso 1 1 calc R U . . .
C00M C 0.61681(13) 1.0008(3) 0.20220(13) 0.0370(7) Uani 1 1 d . . . . .
H00M H 0.575703 0.972988 0.187531 0.044 Uiso 1 1 calc R U . . .
C00N C 0.74418(11) 0.7423(3) 0.33050(13) 0.0358(7) Uani 1 1 d . . . . .
H00N H 0.773375 0.688270 0.359959 0.043 Uiso 1 1 calc R U . . .
C00O C 0.47317(14) 0.2891(3) 0.10718(15) 0.0419(7) Uani 1 1 d . . . . .
H00O H 0.434965 0.250308 0.080002 0.063 Uiso 1 1 calc R U . . .
H00P H 0.499207 0.232749 0.141059 0.063 Uiso 1 1 calc R U . . .
H00Q H 0.490857 0.311098 0.080857 0.063 Uiso 1 1 calc R U . . .
C00P C 0.43313(14) 0.3699(3) 0.17528(14) 0.0386(7) Uani 1 1 d . . . . .
H00R H 0.432114 0.440737 0.199373 0.058 Uiso 1 1 calc R U . . .
H00S H 0.454356 0.303897 0.205293 0.058 Uiso 1 1 calc R U . . .
H00T H 0.392812 0.343936 0.145134 0.058 Uiso 1 1 calc R U . . .
C00Q C 0.76150(12) 0.8498(3) 0.31583(14) 0.0428(8) Uani 1 1 d . . . . .
H00U H 0.802086 0.868351 0.333629 0.051 Uiso 1 1 calc R U . . .
C00R C 0.40618(15) 0.9338(3) 0.02342(15) 0.0453(8) Uani 1 1 d . . . . .
H00V H 0.430082 0.906934 0.004654 0.068 Uiso 1 1 calc R U . . .
H00W H 0.417424 1.016551 0.039820 0.068 Uiso 1 1 calc R U . . .
H00X H 0.364468 0.932178 -0.009604 0.068 Uiso 1 1 calc R U . . .
C00S C 0.70550(14) 0.5715(3) 0.39573(14) 0.0448(8) Uani 1 1 d . . . . .
H00Y H 0.745943 0.551349 0.406913 0.067 Uiso 1 1 calc R U . . .
H H 0.688528 0.504245 0.407811 0.067 Uiso 1 1 calc R U . . .
HA H 0.705616 0.644763 0.418893 0.067 Uiso 1 1 calc R U . . .
C00T C 0.53468(14) 0.7530(4) 0.06354(14) 0.0466(9) Uani 1 1 d . . . . .
C00U C 0.67286(16) 0.4845(3) 0.28675(16) 0.0493(8) Uani 1 1 d . . . . .
H00 H 0.645288 0.494653 0.240656 0.074 Uiso 1 1 calc R U . . .
HB H 0.662940 0.410833 0.302125 0.074 Uiso 1 1 calc R U . . .
HC H 0.713048 0.477982 0.293993 0.074 Uiso 1 1 calc R U . . .
C00V C 0.62706(16) 1.1193(3) 0.23924(19) 0.0552(9) Uani 1 1 d . . . . .
H1 H 0.625734 1.104044 0.278821 0.083 Uiso 1 1 calc R U . . .
HD H 0.596333 1.177660 0.212501 0.083 Uiso 1 1 calc R U . . .
HE H 0.665683 1.152269 0.250138 0.083 Uiso 1 1 calc R U . . .
C00W C 0.55619(14) 0.5345(3) 0.09796(16) 0.0481(9) Uani 1 1 d . . . . .
H2 H 0.574261 0.480064 0.135157 0.072 Uiso 1 1 calc R U . . .
HF H 0.572518 0.517920 0.069708 0.072 Uiso 1 1 calc R U . . .
HG H 0.513535 0.521404 0.074208 0.072 Uiso 1 1 calc R U . . .
C00X C 0.62253(16) 1.0270(4) 0.14244(16) 0.0577(10) Uani 1 1 d . . . . .
H3 H 0.662317 1.056429 0.155961 0.087 Uiso 1 1 calc R U . . .
HH H 0.593702 1.088639 0.115952 0.087 Uiso 1 1 calc R U . . .
HI H 0.615215 0.952474 0.117341 0.087 Uiso 1 1 calc R U . . .
H00Z H 0.493(2) 0.719(4) 0.038(2) 0.087 Uiso 1 1 d . U . . .
HJ H 0.5345(18) 0.839(4) 0.079(2) 0.087 Uiso 1 1 d . U . . .
HK H 0.5508(19) 0.747(4) 0.036(2) 0.087 Uiso 1 1 d . U . . .
C2 C 0.7531(6) 0.2763(13) 0.5830(5) 0.062(4) Uani 0.5 1 d D U P A -1
H2A H 0.720055 0.231275 0.581145 0.094 Uiso 0.5 1 calc R U P A -1
H2B H 0.748512 0.362720 0.588704 0.094 Uiso 0.5 1 calc R U P A -1
H2C H 0.790077 0.247041 0.619305 0.094 Uiso 0.5 1 calc R U P A -1
C3 C 0.7543(3) 0.2577(6) 0.5214(3) 0.0454(15) Uani 0.5 1 d D U P A -1
C4 C 0.7175(5) 0.1742(11) 0.4762(4) 0.053(3) Uani 0.5 1 d D U P A -1
H4 H 0.691494 0.127813 0.484669 0.064 Uiso 0.5 1 calc R U P A -1
C5 C 0.7176(3) 0.1565(7) 0.4195(3) 0.0531(18) Uani 0.5 1 d D U P A -1
H5 H 0.691582 0.099314 0.388947 0.064 Uiso 0.5 1 calc R U P A -1
C6 C 0.7559(5) 0.2227(11) 0.4069(5) 0.046(2) Uani 0.5 1 d D U P A -1
H6 H 0.756254 0.211816 0.367727 0.055 Uiso 0.5 1 calc R U P A -1
C7 C 0.7932(3) 0.3042(6) 0.4521(3) 0.0484(15) Uani 0.5 1 d D U P A -1
H7 H 0.820145 0.348612 0.444237 0.058 Uiso 0.5 1 calc R U P A -1
C8 C 0.7924(5) 0.3226(10) 0.5083(5) 0.047(2) Uani 0.5 1 d D U P A -1
H8 H 0.818250 0.380379 0.538548 0.056 Uiso 0.5 1 calc R U P A -1


_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 I002 2.9327(4) . ?
Gd01 N003 2.333(2) . ?
Gd01 N003 2.333(2) 2_655 ?
Gd01 N004 2.444(2) 2_655 ?
Gd01 N004 2.444(2) . ?
Gd01 C007 2.872(2) . ?
Gd01 C007 2.872(2) 2_655 ?
N003 C005 1.444(3) . ?
N003 C007 1.365(3) . ?
N004 C007 1.335(3) . ?
N004 C00C 1.438(3) . ?
C005 C006 1.407(3) . ?
C005 C008 1.407(4) . ?
C006 C009 1.392(3) . ?
C006 C00F 1.519(4) . ?
C007 C00I 1.565(3) . ?
C008 C00D 1.517(4) . ?
C008 C00H 1.399(3) . ?
C009 H009 0.9500 . ?
C009 C00L 1.364(4) . ?
C00A C00C 1.408(4) . ?
C00A C00J 1.394(4) . ?
C00A C00M 1.525(4) . ?
C00B H00B 1.0000 . ?
C00B C00E 1.507(4) . ?
C00B C00S 1.529(4) . ?
C00B C00U 1.524(4) . ?
C00C C00E 1.417(4) . ?
C00D H00D 1.0000 . ?
C00D C00O 1.529(4) . ?
C00D C00P 1.532(4) . ?
C00E C00N 1.401(4) . ?
C00F H00F 1.0000 . ?
C00F C00G 1.529(4) . ?
C00F C00R 1.531(4) . ?
C00G H00A 0.9800 . ?
C00G H00C 0.9800 . ?
C00G H00E 0.9800 . ?
C00H H00H 0.9500 . ?
C00H C00L 1.386(4) . ?
C00I C00K 1.546(4) . ?
C00I C00T 1.547(4) . ?
C00I C00W 1.538(5) . ?
C00J H00J 0.9500 . ?
C00J C00Q 1.372(5) . ?
C00K H00G 0.9800 . ?
C00K H00I 0.9800 . ?
C00K H00K 0.9800 . ?
C00L H00L 0.9500 . ?
C00M H00M 1.0000 . ?
C00M C00V 1.528(5) . ?
C00M C00X 1.538(4) . ?
C00N H00N 0.9500 . ?
C00N C00Q 1.377(4) . ?
C00O H00O 0.9800 . ?
C00O H00P 0.9800 . ?
C00O H00Q 0.9800 . ?
C00P H00R 0.9800 . ?
C00P H00S 0.9800 . ?
C00P H00T 0.9800 . ?
C00Q H00U 0.9500 . ?
C00R H00V 0.9800 . ?
C00R H00W 0.9800 . ?
C00R H00X 0.9800 . ?
C00S H00Y 0.9800 . ?
C00S H 0.9800 . ?
C00S HA 0.9800 . ?
C00T H00Z 1.02(4) . ?
C00T HJ 1.02(5) . ?
C00T HK 0.95(4) . ?
C00U H00 0.9800 . ?
C00U HB 0.9800 . ?
C00U HC 0.9800 . ?
C00V H1 0.9800 . ?
C00V HD 0.9800 . ?
C00V HE 0.9800 . ?
C00W H2 0.9800 . ?
C00W HF 0.9800 . ?
C00W HG 0.9800 . ?
C00X H3 0.9800 . ?
C00X HH 0.9800 . ?
C00X HI 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C3 1.505(11) . ?
C3 C4 1.383(9) . ?
C3 C8 1.385(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.373(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.373(8) . ?
C8 H8 0.9500 . ?

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
N003 Gd01 I002 119.65(5) . . ?
N003 Gd01 I002 119.65(5) 2_655 . ?
N003 Gd01 N003 120.70(11) . 2_655 ?
N003 Gd01 N004 120.13(7) . 2_655 ?
N003 Gd01 N004 55.46(7) 2_655 2_655 ?
N003 Gd01 N004 120.13(7) 2_655 . ?
N003 Gd01 N004 55.46(7) . . ?
N003 Gd01 C007 127.09(7) 2_655 . ?
N003 Gd01 C007 127.09(7) . 2_655 ?
N003 Gd01 C007 28.02(7) 2_655 2_655 ?
N003 Gd01 C007 28.02(7) . . ?
N004 Gd01 I002 93.77(5) 2_655 . ?
N004 Gd01 I002 93.77(5) . . ?
N004 Gd01 N004 172.46(10) . 2_655 ?
N004 Gd01 C007 27.60(7) 2_655 2_655 ?
N004 Gd01 C007 148.10(7) . 2_655 ?
N004 Gd01 C007 27.60(7) . . ?
N004 Gd01 C007 148.10(7) 2_655 . ?
C007 Gd01 I002 106.42(5) . . ?
C007 Gd01 I002 106.42(5) 2_655 . ?
C007 Gd01 C007 147.15(10) 2_655 . ?
C005 N003 Gd01 129.80(15) . . ?
C007 N003 Gd01 98.53(14) . . ?
C007 N003 C005 126.4(2) . . ?
C007 N004 Gd01 94.37(14) . . ?
C007 N004 C00C 127.5(2) . . ?
C00C N004 Gd01 138.10(15) . . ?
C006 C005 N003 118.9(2) . . ?
C006 C005 C008 120.3(2) . . ?
C008 C005 N003 120.6(2) . . ?
C005 C006 C00F 121.9(2) . . ?
C009 C006 C005 118.6(2) . . ?
C009 C006 C00F 119.2(2) . . ?
N003 C007 Gd01 53.45(12) . . ?
N003 C007 C00I 122.4(2) . . ?
N004 C007 Gd01 58.03(12) . . ?
N004 C007 N003 111.0(2) . . ?
N004 C007 C00I 126.5(2) . . ?
C00I C007 Gd01 170.72(17) . . ?
C005 C008 C00D 122.9(2) . . ?
C00H C008 C005 118.4(2) . . ?
C00H C008 C00D 118.6(2) . . ?
C006 C009 H009 119.2 . . ?
C00L C009 C006 121.6(3) . . ?
C00L C009 H009 119.2 . . ?
C00C C00A C00M 124.5(2) . . ?
C00J C00A C00C 118.5(3) . . ?
C00J C00A C00M 117.0(3) . . ?
C00E C00B H00B 107.3 . . ?
C00E C00B C00S 112.3(2) . . ?
C00E C00B C00U 112.5(2) . . ?
C00S C00B H00B 107.3 . . ?
C00U C00B H00B 107.3 . . ?
C00U C00B C00S 109.9(3) . . ?
C00A C00C N004 122.6(2) . . ?
C00A C00C C00E 119.9(2) . . ?
C00E C00C N004 117.4(2) . . ?
C008 C00D H00D 107.9 . . ?
C008 C00D C00O 114.1(2) . . ?
C008 C00D C00P 109.4(2) . . ?
C00O C00D H00D 107.9 . . ?
C00O C00D C00P 109.5(2) . . ?
C00P C00D H00D 107.9 . . ?
C00C C00E C00B 122.6(2) . . ?
C00N C00E C00B 119.2(2) . . ?
C00N C00E C00C 118.2(3) . . ?
C006 C00F H00F 108.0 . . ?
C006 C00F C00G 108.4(2) . . ?
C006 C00F C00R 114.2(2) . . ?
C00G C00F H00F 108.0 . . ?
C00G C00F C00R 110.1(3) . . ?
C00R C00F H00F 108.0 . . ?
C00F C00G H00A 109.5 . . ?
C00F C00G H00C 109.5 . . ?
C00F C00G H00E 109.5 . . ?
H00A C00G H00C 109.5 . . ?
H00A C00G H00E 109.5 . . ?
H00C C00G H00E 109.5 . . ?
C008 C00H H00H 119.5 . . ?
C00L C00H C008 121.0(3) . . ?
C00L C00H H00H 119.5 . . ?
C00K C00I C007 115.2(2) . . ?
C00K C00I C00T 107.2(2) . . ?
C00T C00I C007 107.8(2) . . ?
C00W C00I C007 111.6(2) . . ?
C00W C00I C00K 105.1(2) . . ?
C00W C00I C00T 109.7(3) . . ?
C00A C00J H00J 118.9 . . ?
C00Q C00J C00A 122.2(3) . . ?
C00Q C00J H00J 118.9 . . ?
C00I C00K H00G 109.5 . . ?
C00I C00K H00I 109.5 . . ?
C00I C00K H00K 109.5 . . ?
H00G C00K H00I 109.5 . . ?
H00G C00K H00K 109.5 . . ?
H00I C00K H00K 109.5 . . ?
C009 C00L C00H 119.9(2) . . ?
C009 C00L H00L 120.1 . . ?
C00H C00L H00L 120.1 . . ?
C00A C00M H00M 108.4 . . ?
C00A C00M C00V 110.5(2) . . ?
C00A C00M C00X 113.0(3) . . ?
C00V C00M H00M 108.4 . . ?
C00V C00M C00X 108.0(3) . . ?
C00X C00M H00M 108.4 . . ?
C00E C00N H00N 119.1 . . ?
C00Q C00N C00E 121.9(3) . . ?
C00Q C00N H00N 119.1 . . ?
C00D C00O H00O 109.5 . . ?
C00D C00O H00P 109.5 . . ?
C00D C00O H00Q 109.5 . . ?
H00O C00O H00P 109.5 . . ?
H00O C00O H00Q 109.5 . . ?
H00P C00O H00Q 109.5 . . ?
C00D C00P H00R 109.5 . . ?
C00D C00P H00S 109.5 . . ?
C00D C00P H00T 109.5 . . ?
H00R C00P H00S 109.5 . . ?
H00R C00P H00T 109.5 . . ?
H00S C00P H00T 109.5 . . ?
C00J C00Q C00N 119.0(3) . . ?
C00J C00Q H00U 120.5 . . ?
C00N C00Q H00U 120.5 . . ?
C00F C00R H00V 109.5 . . ?
C00F C00R H00W 109.5 . . ?
C00F C00R H00X 109.5 . . ?
H00V C00R H00W 109.5 . . ?
H00V C00R H00X 109.5 . . ?
H00W C00R H00X 109.5 . . ?
C00B C00S H00Y 109.5 . . ?
C00B C00S H 109.5 . . ?
C00B C00S HA 109.5 . . ?
H00Y C00S H 109.5 . . ?
H00Y C00S HA 109.5 . . ?
H C00S HA 109.5 . . ?
C00I C00T H00Z 107(2) . . ?
C00I C00T HJ 111(2) . . ?
C00I C00T HK 108(3) . . ?
H00Z C00T HJ 111(3) . . ?
H00Z C00T HK 105(3) . . ?
HJ C00T HK 114(3) . . ?
C00B C00U H00 109.5 . . ?
C00B C00U HB 109.5 . . ?
C00B C00U HC 109.5 . . ?
H00 C00U HB 109.5 . . ?
H00 C00U HC 109.5 . . ?
HB C00U HC 109.5 . . ?
C00M C00V H1 109.5 . . ?
C00M C00V HD 109.5 . . ?
C00M C00V HE 109.5 . . ?
H1 C00V HD 109.5 . . ?
H1 C00V HE 109.5 . . ?
HD C00V HE 109.5 . . ?
C00I C00W H2 109.5 . . ?
C00I C00W HF 109.5 . . ?
C00I C00W HG 109.5 . . ?
H2 C00W HF 109.5 . . ?
H2 C00W HG 109.5 . . ?
HF C00W HG 109.5 . . ?
C00M C00X H3 109.5 . . ?
C00M C00X HH 109.5 . . ?
C00M C00X HI 109.5 . . ?
H3 C00X HH 109.5 . . ?
H3 C00X HI 109.5 . . ?
HH C00X HI 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
C4 C3 C2 120.8(8) . . ?
C4 C3 C8 118.0(6) . . ?
C8 C3 C2 121.2(7) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.7(8) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.7(8) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.9(8) . . ?
C7 C6 H6 120.6 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.2(7) . . ?
C8 C7 H7 119.4 . . ?
C3 C8 H8 119.7 . . ?
C7 C8 C3 120.6(7) . . ?
C7 C8 H8 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd01 N003 C005 C006 62.9(3) . . . . ?
Gd01 N003 C005 C008 -111.0(2) . . . . ?
Gd01 N003 C007 N004 7.6(2) . . . . ?
Gd01 N003 C007 C00I -169.9(2) . . . . ?
Gd01 N004 C007 N003 -7.2(2) . . . . ?
Gd01 N004 C007 C00I 170.2(2) . . . . ?
Gd01 N004 C00C C00A -88.3(3) . . . . ?
Gd01 N004 C00C C00E 86.7(3) . . . . ?
N003 C005 C006 C009 -179.5(2) . . . . ?
N003 C005 C006 C00F -5.2(4) . . . . ?
N003 C005 C008 C00D 2.2(4) . . . . ?
N003 C005 C008 C00H 179.0(2) . . . . ?
N003 C007 C00I C00K -168.5(3) . . . . ?
N003 C007 C00I C00T 71.8(3) . . . . ?
N003 C007 C00I C00W -48.7(3) . . . . ?
N004 C007 C00I C00K 14.3(4) . . . . ?
N004 C007 C00I C00T -105.4(3) . . . . ?
N004 C007 C00I C00W 134.1(3) . . . . ?
N004 C00C C00E C00B -1.9(4) . . . . ?
N004 C00C C00E C00N 177.5(2) . . . . ?
C005 N003 C007 Gd01 156.1(3) . . . . ?
C005 N003 C007 N004 163.7(2) . . . . ?
C005 N003 C007 C00I -13.8(4) . . . . ?
C005 C006 C009 C00L 1.8(4) . . . . ?
C005 C006 C00F C00G -96.4(3) . . . . ?
C005 C006 C00F C00R 140.5(3) . . . . ?
C005 C008 C00D C00O -140.5(3) . . . . ?
C005 C008 C00D C00P 96.4(3) . . . . ?
C005 C008 C00H C00L -0.8(4) . . . . ?
C006 C005 C008 C00D -171.7(2) . . . . ?
C006 C005 C008 C00H 5.1(4) . . . . ?
C006 C009 C00L C00H 2.4(4) . . . . ?
C007 N003 C005 C006 -85.6(3) . . . . ?
C007 N003 C005 C008 100.4(3) . . . . ?
C007 N004 C00C C00A 90.9(3) . . . . ?
C007 N004 C00C C00E -94.1(3) . . . . ?
C008 C005 C006 C009 -5.6(4) . . . . ?
C008 C005 C006 C00F 168.8(2) . . . . ?
C008 C00H C00L C009 -2.9(4) . . . . ?
C009 C006 C00F C00G 77.9(3) . . . . ?
C009 C006 C00F C00R -45.2(4) . . . . ?
C00A C00C C00E C00B 173.2(2) . . . . ?
C00A C00C C00E C00N -7.3(4) . . . . ?
C00A C00J C00Q C00N -3.2(5) . . . . ?
C00B C00E C00N C00Q -177.7(3) . . . . ?
C00C N004 C007 Gd01 -179.4(3) . . . . ?
C00C N004 C007 N003 173.3(2) . . . . ?
C00C N004 C007 C00I -9.2(4) . . . . ?
C00C C00A C00J C00Q -1.3(4) . . . . ?
C00C C00A C00M C00V 124.0(3) . . . . ?
C00C C00A C00M C00X -114.8(3) . . . . ?
C00C C00E C00N C00Q 2.8(4) . . . . ?
C00D C008 C00H C00L 176.1(2) . . . . ?
C00E C00N C00Q C00J 2.4(4) . . . . ?
C00F C006 C009 C00L -172.7(3) . . . . ?
C00H C008 C00D C00O 42.7(3) . . . . ?
C00H C008 C00D C00P -80.4(3) . . . . ?
C00J C00A C00C N004 -178.5(2) . . . . ?
C00J C00A C00C C00E 6.6(4) . . . . ?
C00J C00A C00M C00V -56.4(3) . . . . ?
C00J C00A C00M C00X 64.8(3) . . . . ?
C00M C00A C00C N004 1.0(4) . . . . ?
C00M C00A C00C C00E -173.8(3) . . . . ?
C00M C00A C00J C00Q 179.1(3) . . . . ?
C00S C00B C00E C00C -138.8(3) . . . . ?
C00S C00B C00E C00N 41.7(3) . . . . ?
C00U C00B C00E C00C 96.6(3) . . . . ?
C00U C00B C00E C00N -82.9(3) . . . . ?
C2 C3 C4 C5 179.5(10) . . . . ?
C2 C3 C8 C7 179.6(10) . . . . ?
C3 C4 C5 C6 0.8(16) . . . . ?
C4 C3 C8 C7 0.2(18) . . . . ?
C4 C5 C6 C7 0.4(18) . . . . ?
C5 C6 C7 C8 -1.3(17) . . . . ?
C6 C7 C8 C3 1.0(15) . . . . ?
C8 C3 C4 C5 -1.1(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2Gd
_database_code_depnum_ccdc_archive 'CCDC 2402308'
loop_
_audit_author_name
_audit_author_address
'Peng-Bo JIn'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2024-11-13 deposited with the CCDC.	2024-12-24 downloaded from the CCDC.
;
_audit_creation_date             2024-11-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H92 Gd2 N4'
_chemical_formula_sum            'C64 H92 Gd2 N4'
_chemical_formula_weight         1231.91
_chemical_melting_point          ?
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'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.1193(11)
_cell_length_b                   35.666(2)
_cell_length_c                   36.498(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     23587(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9215
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.271
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6672
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1554 before and 0.0630 after correction.
The Ratio of minimum to maximum transmission is 0.8953.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             10112
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            294771
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.351
_diffrn_reflns_theta_min         2.026
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18209
_reflns_number_total             21523
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.930
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1353
_refine_ls_number_reflns         21523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0261
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0194P)²+31.6184P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0604
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C01C(H01P), C01I(H01I), C01M(H01M), C01Q(H01Q), C01U(H01U), C021(H021),
 C023(H023), C027(H027), C02A(H02Z), C02I(H8), C02N(H12), C02Q(H02Q),
 C02T(H02T), C02X(H17), C03A(H24), C03N(H03)
1.b Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00W(H00W), C00Z(H00Z), C011(H011), C016(H016), C017(H017),
 C01B(H01O), C01E(H01E), C01H(H01H), C01L(H01W), C01N(H01N), C01R(H01R),
 C01T(H01T), C025(H025), C02H(H7), C02J(H9), C02K(H02K), C02L(H10), C02M(H11),
 C02W(H16), C031(H031), C03M(H03Z), C03P(H1), C03R(H2)
1.c Idealised Me refined as rotating group:
 C01P(H01A,H01B,H01C), C01W(H01D,H01F,H01G), C01X(H01J,H01K,H01L), C022(H02V,
 H02W,H02X), C029(H02Y,H,HA), C02B(H02,HB,HC), C02C(H02A,H02B,H02C), C02E(H02D,
 H02E,H02F), C02F(H02G,H02H,H02I), C02O(H13,HD,HE), C02P(H02J,H02L,H02M),
 C02R(H02N,H02O,H02P), C02S(H14,HF,HG), C02U(H02R,H02S,H02U), C02V(H15,HH,HI),
 C02Y(H18,HJ,HK), C02Z(H19,HL,HM), C030(H20,HN,HO), C032(H21,HP,HQ), C033(H22,
 HR,HS), C034(H03A,H03B,H03C), C035(H03D,H03E,H03F), C036(H23,HT,HU), C037(H03G,
 H03H,H03I), C038(H03J,H03K,H03L), C039(H03M,H03N,H03O), C03B(H25,HV,HW),
 C03C(H26,HX,HY), C03D(H27,HZ,H35), C03E(H03P,H03Q,H03R), C03F(H03S,H03T,H03U),
 C03G(H28,H36,H37), C03H(H29,H38,H39), C03I(H30,H40,H41), C03J(H03V,H03W,H03X),
 C03K(H03Y,H42,H43), C03L(H31,H44,H45), C03O(H32,H46,H47), C03Q(H33,H48,H49),
 C03S(H3,H50,H51), C03T(H34,H52,H53), C03U(H4,H54,H55), C03V(H5,H56,H57),
 C03W(H6,H58,H59)
;
_atom_sites_solution_hydrogens   mixed
_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 0.60978(2) 0.25036(2) 0.61710(2) 0.02154(4) Uani 1 1 d . . . . .
Gd02 Gd 0.24491(2) 0.48030(2) 0.61840(2) 0.02163(4) Uani 1 1 d . . . . .
Gd03 Gd 0.77155(2) 0.18334(2) 0.66305(2) 0.02099(4) Uani 1 1 d . . . . .
Gd04 Gd 0.10327(2) 0.39553(2) 0.65320(2) 0.02138(4) Uani 1 1 d . . . . .
N005 N 0.77687(13) 0.11742(7) 0.68417(7) 0.0178(5) Uani 1 1 d . . . . .
N006 N -0.01274(13) 0.38892(6) 0.68912(7) 0.0183(5) Uani 1 1 d . . . . .
N007 N 0.89074(13) 0.11816(7) 0.71302(7) 0.0203(5) Uani 1 1 d . . . . .
N008 N 0.26677(13) 0.51110(7) 0.55821(7) 0.0200(5) Uani 1 1 d . . . . .
N009 N 0.33740(14) 0.56148(7) 0.57686(7) 0.0226(6) Uani 1 1 d . . . . .
N00A N -0.03698(13) 0.32574(7) 0.68002(7) 0.0192(5) Uani 1 1 d . . . . .
N00B N 0.55863(13) 0.26207(7) 0.55500(7) 0.0210(6) Uani 1 1 d . . . . .
N00C N 0.49367(14) 0.31656(7) 0.56766(7) 0.0239(6) Uani 1 1 d . . . . .
C00D C 0.02480(16) 0.32672(8) 0.65718(8) 0.0187(6) Uani 1 1 d . . . . .
C00E C 0.70855(16) 0.10136(8) 0.67255(8) 0.0202(6) Uani 1 1 d . . . . .
C00F C 0.33246(17) 0.54559(8) 0.61158(8) 0.0212(7) Uani 1 1 d . . . . .
C00G C 0.27487(17) 0.55658(8) 0.63568(9) 0.0232(7) Uani 1 1 d . . . . .
C00H C 0.09543(16) 0.31757(8) 0.67163(8) 0.0202(6) Uani 1 1 d . . . . .
C00I C 0.64455(16) 0.10696(8) 0.69421(8) 0.0217(7) Uani 1 1 d . . . . .
C00J C 0.74222(18) 0.24648(9) 0.62949(9) 0.0265(7) Uani 1 1 d . . . . .
C00K C 0.26974(18) 0.53827(9) 0.66977(9) 0.0297(8) Uani 1 1 d . . . . .
H00K H 0.231403 0.545112 0.686214 0.036 Uiso 1 1 calc R U . . .
C00L C 0.83180(16) 0.09966(8) 0.70240(8) 0.0179(6) Uani 1 1 d . . . . .
C00M C 0.67189(18) 0.18786(9) 0.61522(9) 0.0267(7) Uani 1 1 d . . . . .
C00N C 0.22405(16) 0.48988(8) 0.53268(8) 0.0210(7) Uani 1 1 d . . . . .
C00O C 0.63254(18) 0.19060(9) 0.64957(10) 0.0272(7) Uani 1 1 d . . . . .
C00P C 0.01715(17) 0.33654(8) 0.61958(8) 0.0209(6) Uani 1 1 d . . . . .
C00Q C 0.70285(17) 0.08475(8) 0.63761(9) 0.0235(7) Uani 1 1 d . . . . .
C00R C 0.23708(18) 0.41184(9) 0.63054(9) 0.0273(7) Uani 1 1 d . . . . .
C00S C -0.05398(15) 0.35793(8) 0.69537(8) 0.0174(6) Uani 1 1 d . . . . .
C00T C 0.70985(18) 0.24620(9) 0.66607(10) 0.0259(7) Uani 1 1 d . . . . .
C00U C 0.38490(17) 0.51810(9) 0.62233(9) 0.0236(7) Uani 1 1 d . . . . .
C00V C 0.18336(17) 0.41984(9) 0.60211(10) 0.0239(7) Uani 1 1 d . . . . .
C00W C 0.08070(18) 0.33925(9) 0.59788(9) 0.0266(7) Uani 1 1 d . . . . .
H00W H 0.076183 0.345761 0.572737 0.032 Uiso 1 1 calc R U . . .
C00X C 0.65685(18) 0.21806(9) 0.67653(10) 0.0261(7) Uani 1 1 d . . . . .
C00Y C 0.58141(19) 0.32810(9) 0.61692(9) 0.0264(7) Uani 1 1 d . . . . .
C00Z C 0.15721(17) 0.32092(9) 0.64878(9) 0.0265(7) Uani 1 1 d . . . . .
H00Z H 0.204753 0.315136 0.658182 0.032 Uiso 1 1 calc R U . . .
C010 C 0.89237(15) 0.15595(8) 0.70335(8) 0.0202(6) Uani 1 1 d . . . . .
C011 C 0.31962(19) 0.51029(9) 0.68001(9) 0.0303(8) Uani 1 1 d . . . . .
H011 H 0.314291 0.497847 0.702872 0.036 Uiso 1 1 calc R U . . .
C012 C 0.30477(16) 0.54307(8) 0.55042(8) 0.0208(7) Uani 1 1 d . . . . .
C013 C 0.58802(17) 0.23299(8) 0.53217(9) 0.0244(7) Uani 1 1 d . . . . .
C014 C 0.73093(18) 0.21402(9) 0.60571(10) 0.0259(7) Uani 1 1 d . . . . .
C015 C 0.92486(16) 0.16704(9) 0.66958(8) 0.0220(7) Uani 1 1 d . . . . .
C016 C 0.86100(17) 0.22087(9) 0.71578(9) 0.0266(7) Uani 1 1 d . . . . .
H016 H 0.840327 0.239447 0.731357 0.032 Uiso 1 1 calc R U . . .
C017 C 0.6034(2) 0.32039(9) 0.65310(9) 0.0334(8) Uani 1 1 d . . . . .
H017 H 0.647182 0.331499 0.662423 0.040 Uiso 1 1 calc R U . . .
C018 C 0.12005(18) 0.46703(9) 0.64168(9) 0.0251(7) Uani 1 1 d . . . . .
C019 C 0.51621(18) 0.31108(9) 0.60370(9) 0.0259(7) Uani 1 1 d . . . . .
C01A C 0.86065(16) 0.18361(9) 0.72708(8) 0.0225(7) Uani 1 1 d . . . . .
C01B C 0.37694(18) 0.50077(9) 0.65660(9) 0.0291(8) Uani 1 1 d . . . . .
H01O H 0.411462 0.482176 0.663921 0.035 Uiso 1 1 calc R U . . .
C01C C 0.22092(18) 0.58655(9) 0.62404(9) 0.0286(7) Uani 1 1 d . . . . .
H01P H 0.208111 0.581649 0.597827 0.034 Uiso 1 1 calc R U . . .
C01D C -0.02738(15) 0.42542(8) 0.70399(8) 0.0197(6) Uani 1 1 d . . . . .
C01E C 0.89090(17) 0.23163(9) 0.68222(9) 0.0272(7) Uani 1 1 d . . . . .
H01E H 0.889198 0.257145 0.674794 0.033 Uiso 1 1 calc R U . . .
C01F C 0.83788(17) 0.05712(8) 0.71170(9) 0.0237(7) Uani 1 1 d . . . . .
C01G C 0.22343(18) 0.42709(9) 0.66713(9) 0.0267(7) Uani 1 1 d . . . . .
C01H C 0.5622(2) 0.29681(10) 0.67545(10) 0.0404(10) Uani 1 1 d . . . . .
H01H H 0.578939 0.291222 0.699498 0.048 Uiso 1 1 calc R U . . .
C01I C 0.82888(17) 0.17227(9) 0.76399(9) 0.0256(7) Uani 1 1 d . . . . .
H01I H 0.805933 0.146955 0.761005 0.031 Uiso 1 1 calc R U . . .
C01J C 0.24912(17) 0.45358(9) 0.52245(8) 0.0238(7) Uani 1 1 d . . . . .
C01K C 0.12197(17) 0.44507(9) 0.60765(9) 0.0245(7) Uani 1 1 d . . . . .
C01L C 0.15020(17) 0.33258(9) 0.61254(9) 0.0279(7) Uani 1 1 d . . . . .
H01W H 0.192949 0.335965 0.597837 0.033 Uiso 1 1 calc R U . . .
C01M C 0.96059(18) 0.13761(9) 0.64530(9) 0.0260(7) Uani 1 1 d . . . . .
H01M H 0.927602 0.115136 0.645135 0.031 Uiso 1 1 calc R U . . .
C01N C 0.63379(19) 0.07356(9) 0.62511(9) 0.0297(8) Uani 1 1 d . . . . .
H01N H 0.629366 0.062755 0.601418 0.036 Uiso 1 1 calc R U . . .
C01O C 0.51488(16) 0.29102(8) 0.54403(9) 0.0217(7) Uani 1 1 d . . . . .
C01P C 0.7777(2) 0.10942(10) 0.58426(10) 0.0385(9) Uani 1 1 d . . . . .
H01A H 0.732803 0.109812 0.569272 0.058 Uiso 1 1 calc R U . . .
H01B H 0.820395 0.104090 0.568647 0.058 Uiso 1 1 calc R U . . .
H01C H 0.784200 0.133871 0.596082 0.058 Uiso 1 1 calc R U . . .
C01Q C 0.64838(17) 0.12774(9) 0.73050(9) 0.0263(7) Uani 1 1 d . . . . .
H01Q H 0.688898 0.146628 0.728199 0.032 Uiso 1 1 calc R U . . .
C01R C 0.92318(17) 0.20491(9) 0.65966(9) 0.0256(7) Uani 1 1 d . . . . .
H01R H 0.944527 0.212491 0.637074 0.031 Uiso 1 1 calc R U . . .
C01S C -0.12374(16) 0.35421(8) 0.72016(8) 0.0217(7) Uani 1 1 d . . . . .
C01T C 0.57691(17) 0.09419(9) 0.68069(9) 0.0274(7) Uani 1 1 d . . . . .
H01T H 0.533833 0.096817 0.695305 0.033 Uiso 1 1 calc R U . . .
C01U C 0.62404(18) 0.35450(9) 0.59244(9) 0.0296(8) Uani 1 1 d . . . . .
H01U H 0.623176 0.344042 0.567019 0.035 Uiso 1 1 calc R U . . .
C01V C 0.65122(17) 0.23917(9) 0.51037(9) 0.0273(7) Uani 1 1 d . . . . .
C01W C 0.89573(19) 0.03997(9) 0.68594(9) 0.0321(8) Uani 1 1 d . . . . .
H01D H 0.942702 0.053253 0.688879 0.048 Uiso 1 1 calc R U . . .
H01F H 0.878880 0.042283 0.660528 0.048 Uiso 1 1 calc R U . . .
H01G H 0.902539 0.013416 0.691975 0.048 Uiso 1 1 calc R U . . .
C01X C 1.03508(18) 0.12557(11) 0.66173(10) 0.0372(9) Uani 1 1 d . . . . .
H01J H 1.057859 0.106586 0.645954 0.056 Uiso 1 1 calc R U . . .
H01K H 1.027118 0.115045 0.686220 0.056 Uiso 1 1 calc R U . . .
H01L H 1.067729 0.147401 0.663496 0.056 Uiso 1 1 calc R U . . .
C01Y C 0.15381(17) 0.50247(9) 0.52152(8) 0.0242(7) Uani 1 1 d . . . . .
C01Z C 0.47195(19) 0.28828(10) 0.62706(10) 0.0341(8) Uani 1 1 d . . . . .
C020 C 0.00275(17) 0.43589(8) 0.73820(9) 0.0236(7) Uani 1 1 d . . . . .
C021 C 0.77082(18) 0.07901(9) 0.61356(9) 0.0271(7) Uani 1 1 d . . . . .
H021 H 0.815128 0.081024 0.629778 0.033 Uiso 1 1 calc R U . . .
C022 C 0.2887(2) 0.54098(10) 0.47841(9) 0.0346(8) Uani 1 1 d . . . . .
H02V H 0.234604 0.541125 0.479154 0.052 Uiso 1 1 calc R U . . .
H02W H 0.306433 0.515031 0.478271 0.052 Uiso 1 1 calc R U . . .
H02X H 0.305591 0.553793 0.456188 0.052 Uiso 1 1 calc R U . . .
C023 C 0.10151(17) 0.30356(9) 0.71072(9) 0.0248(7) Uani 1 1 d . . . . .
H023 H 0.066007 0.318228 0.726035 0.030 Uiso 1 1 calc R U . . .
C024 C 0.16730(18) 0.45536(9) 0.67166(9) 0.0259(7) Uani 1 1 d . . . . .
C025 C 0.4967(2) 0.28138(11) 0.66279(10) 0.0414(10) Uani 1 1 d . . . . .
H025 H 0.468177 0.265914 0.678577 0.050 Uiso 1 1 calc R U . . .
C026 C -0.06650(18) 0.45201(9) 0.68270(9) 0.0274(7) Uani 1 1 d . . . . .
C027 C 0.04204(18) 0.40753(9) 0.76267(9) 0.0286(7) Uani 1 1 d . . . . .
H027 H 0.029516 0.381928 0.753402 0.034 Uiso 1 1 calc R U . . .
C028 C 0.55862(19) 0.19639(9) 0.53565(9) 0.0307(8) Uani 1 1 d . . . . .
C029 C -0.18653(17) 0.33955(9) 0.69573(9) 0.0290(8) Uani 1 1 d . . . . .
H02Y H -0.196247 0.357632 0.676090 0.043 Uiso 1 1 calc R U . . .
H H -0.231223 0.336243 0.710503 0.043 Uiso 1 1 calc R U . . .
HA H -0.172167 0.315439 0.685013 0.043 Uiso 1 1 calc R U . . .
C02A C 0.32452(18) 0.43892(9) 0.53459(9) 0.0290(8) Uani 1 1 d . . . . .
H02Z H 0.334481 0.449394 0.559522 0.035 Uiso 1 1 calc R U . . .
C02B C -0.15226(17) 0.38953(9) 0.73974(9) 0.0296(8) Uani 1 1 d . . . . .
H02 H -0.114235 0.398912 0.756484 0.044 Uiso 1 1 calc R U . . .
HB H -0.196861 0.383325 0.753661 0.044 Uiso 1 1 calc R U . . .
HC H -0.163862 0.408853 0.721538 0.044 Uiso 1 1 calc R U . . .
C02C C 0.76903(19) 0.19882(10) 0.77819(10) 0.0351(8) Uani 1 1 d . . . . .
H02A H 0.746121 0.188014 0.800104 0.053 Uiso 1 1 calc R U . . .
H02B H 0.731425 0.202369 0.759207 0.053 Uiso 1 1 calc R U . . .
H02C H 0.791210 0.223069 0.784357 0.053 Uiso 1 1 calc R U . . .
C02D C 0.48124(18) 0.29822(9) 0.50518(9) 0.0259(7) Uani 1 1 d . . . . .
C02E C 0.66840(19) 0.10238(10) 0.76280(9) 0.0343(8) Uani 1 1 d . . . . .
H02D H 0.667910 0.117064 0.785494 0.051 Uiso 1 1 calc R U . . .
H02E H 0.717767 0.091855 0.758978 0.051 Uiso 1 1 calc R U . . .
H02F H 0.632365 0.081978 0.764622 0.051 Uiso 1 1 calc R U . . .
C02F C 0.86655(19) 0.05347(10) 0.75098(9) 0.0312(8) Uani 1 1 d . . . . .
H02G H 0.870000 0.026887 0.757561 0.047 Uiso 1 1 calc R U . . .
H02H H 0.832521 0.066147 0.767782 0.047 Uiso 1 1 calc R U . . .
H02I H 0.915473 0.065038 0.752764 0.047 Uiso 1 1 calc R U . . .
C02G C 0.31906(18) 0.56137(9) 0.51230(9) 0.0284(8) Uani 1 1 d . . . . .
C02H C -0.07394(19) 0.48838(9) 0.69622(10) 0.0314(8) Uani 1 1 d . . . . .
H7 H -0.099957 0.506499 0.682174 0.038 Uiso 1 1 calc R U . . .
C02I C -0.05909(17) 0.34177(9) 0.60335(9) 0.0254(7) Uani 1 1 d . . . . .
H8 H -0.091275 0.352877 0.622784 0.030 Uiso 1 1 calc R U . . .
C02J C 0.11125(18) 0.47923(10) 0.49954(9) 0.0298(8) Uani 1 1 d . . . . .
H9 H 0.064321 0.487760 0.491472 0.036 Uiso 1 1 calc R U . . .
C02K C 0.57146(18) 0.07786(9) 0.64653(10) 0.0333(8) Uani 1 1 d . . . . .
H02K H 0.524887 0.069574 0.637735 0.040 Uiso 1 1 calc R U . . .
C02L C 0.20343(19) 0.43159(9) 0.50067(9) 0.0300(8) Uani 1 1 d . . . . .
H10 H 0.219573 0.407322 0.493546 0.036 Uiso 1 1 calc R U . . .
C02M C 0.13505(19) 0.44415(10) 0.48909(9) 0.0333(8) Uani 1 1 d . . . . .
H11 H 0.104817 0.428734 0.474076 0.040 Uiso 1 1 calc R U . . .
C02N C 0.12312(17) 0.54026(9) 0.53343(9) 0.0271(7) Uani 1 1 d . . . . .
H12 H 0.165499 0.555466 0.542776 0.032 Uiso 1 1 calc R U . . .
C02O C -0.10673(19) 0.32471(10) 0.74962(9) 0.0320(8) Uani 1 1 d . . . . .
H13 H -0.089445 0.301617 0.737856 0.048 Uiso 1 1 calc R U . . .
HD H -0.151552 0.319421 0.763726 0.048 Uiso 1 1 calc R U . . .
HE H -0.068326 0.334249 0.766066 0.048 Uiso 1 1 calc R U . . .
C02P C 0.76754(19) 0.03341(9) 0.70795(10) 0.0319(8) Uani 1 1 d . . . . .
H02J H 0.750825 0.033814 0.682419 0.048 Uiso 1 1 calc R U . . .
H02L H 0.728876 0.043776 0.723760 0.048 Uiso 1 1 calc R U . . .
H02M H 0.778042 0.007525 0.715283 0.048 Uiso 1 1 calc R U . . .
C02Q C 0.68390(18) 0.27802(10) 0.50527(9) 0.0302(8) Uani 1 1 d . . . . .
H02Q H 0.644504 0.296611 0.511420 0.036 Uiso 1 1 calc R U . . .
C02R C 0.89130(18) 0.16851(10) 0.79195(9) 0.0325(8) Uani 1 1 d . . . . .
H02N H 0.918652 0.192171 0.793344 0.049 Uiso 1 1 calc R U . . .
H02O H 0.924748 0.148363 0.784361 0.049 Uiso 1 1 calc R U . . .
H02P H 0.870498 0.162589 0.816047 0.049 Uiso 1 1 calc R U . . .
C02S C 0.1784(2) 0.30829(11) 0.72733(11) 0.0421(10) Uani 1 1 d . . . . .
H14 H 0.213163 0.291563 0.714812 0.063 Uiso 1 1 calc R U . . .
HF H 0.176824 0.301999 0.753453 0.063 Uiso 1 1 calc R U . . .
HG H 0.194619 0.334331 0.724361 0.063 Uiso 1 1 calc R U . . .
C02T C 0.4899(2) 0.18842(10) 0.55788(11) 0.0434(10) Uani 1 1 d . . . . .
H02T H 0.484103 0.209580 0.575619 0.052 Uiso 1 1 calc R U . . .
C02U C 0.5058(2) 0.33753(9) 0.49300(10) 0.0361(9) Uani 1 1 d . . . . .
H02R H 0.559185 0.337586 0.488752 0.054 Uiso 1 1 calc R U . . .
H02S H 0.493649 0.355748 0.512184 0.054 Uiso 1 1 calc R U . . .
H02U H 0.480164 0.344337 0.470310 0.054 Uiso 1 1 calc R U . . .
C02V C 0.1485(2) 0.58635(11) 0.64579(11) 0.0414(9) Uani 1 1 d . . . . .
H15 H 0.158013 0.594728 0.670924 0.062 Uiso 1 1 calc R U . . .
HH H 0.128250 0.560885 0.646215 0.062 Uiso 1 1 calc R U . . .
HI H 0.113073 0.603320 0.634122 0.062 Uiso 1 1 calc R U . . .
C02W C -0.0443(2) 0.49859(9) 0.72957(10) 0.0352(8) Uani 1 1 d . . . . .
H16 H -0.049772 0.523529 0.738284 0.042 Uiso 1 1 calc R U . . .
C02X C 0.44658(17) 0.50813(10) 0.59587(10) 0.0302(8) Uani 1 1 d . . . . .
H17 H 0.423674 0.505259 0.571099 0.036 Uiso 1 1 calc R U . . .
C02Y C 0.0790(2) 0.26245(9) 0.71248(10) 0.0372(9) Uani 1 1 d . . . . .
H18 H 0.028908 0.259580 0.702689 0.056 Uiso 1 1 calc R U . . .
HJ H 0.080080 0.253918 0.737996 0.056 Uiso 1 1 calc R U . . .
HK H 0.113363 0.247404 0.697883 0.056 Uiso 1 1 calc R U . . .
C02Z C -0.0617(2) 0.36792(11) 0.57005(10) 0.0403(9) Uani 1 1 d . . . . .
H19 H -0.036914 0.391574 0.576020 0.060 Uiso 1 1 calc R U . . .
HL H -0.113188 0.372930 0.563500 0.060 Uiso 1 1 calc R U . . .
HM H -0.036557 0.355979 0.549325 0.060 Uiso 1 1 calc R U . . .
C030 C -0.0800(2) 0.46740(13) 0.61503(10) 0.0516(11) Uani 1 1 d . . . . .
H20 H -0.102987 0.458800 0.592236 0.077 Uiso 1 1 calc R U . . .
HN H -0.026136 0.466534 0.612482 0.077 Uiso 1 1 calc R U . . .
HO H -0.095478 0.493195 0.620147 0.077 Uiso 1 1 calc R U . . .
C031 C -0.00672(19) 0.47253(9) 0.75017(10) 0.0326(8) Uani 1 1 d . . . . .
H031 H 0.013253 0.479784 0.773170 0.039 Uiso 1 1 calc R U . . .
C032 C 0.2873(2) 0.60139(9) 0.51318(10) 0.0385(9) Uani 1 1 d . . . . .
H21 H 0.307034 0.614826 0.534450 0.058 Uiso 1 1 calc R U . . .
HP H 0.233360 0.600171 0.514963 0.058 Uiso 1 1 calc R U . . .
HQ H 0.301191 0.614638 0.490699 0.058 Uiso 1 1 calc R U . . .
C033 C 0.06816(19) 0.53619(10) 0.56479(10) 0.0348(8) Uani 1 1 d . . . . .
H22 H 0.049420 0.560977 0.571687 0.052 Uiso 1 1 calc R U . . .
HR H 0.092737 0.524679 0.585898 0.052 Uiso 1 1 calc R U . . .
HS H 0.026975 0.520288 0.556944 0.052 Uiso 1 1 calc R U . . .
C034 C 0.4997(2) 0.27017(10) 0.47484(9) 0.0343(8) Uani 1 1 d . . . . .
H03A H 0.472275 0.276682 0.452596 0.051 Uiso 1 1 calc R U . . .
H03B H 0.485972 0.244858 0.482748 0.051 Uiso 1 1 calc R U . . .
H03C H 0.552805 0.270988 0.469721 0.051 Uiso 1 1 calc R U . . .
C035 C 0.7045(2) 0.36009(11) 0.60346(11) 0.0452(10) Uani 1 1 d . . . . .
H03D H 0.706737 0.373511 0.626864 0.068 Uiso 1 1 calc R U . . .
H03E H 0.729921 0.374730 0.584571 0.068 Uiso 1 1 calc R U . . .
H03F H 0.728520 0.335610 0.606035 0.068 Uiso 1 1 calc R U . . .
C036 C 0.50204(19) 0.54046(12) 0.59326(11) 0.0427(10) Uani 1 1 d . . . . .
H23 H 0.476473 0.563283 0.585353 0.064 Uiso 1 1 calc R U . . .
HT H 0.540517 0.534093 0.575450 0.064 Uiso 1 1 calc R U . . .
HU H 0.524582 0.544682 0.617318 0.064 Uiso 1 1 calc R U . . .
C037 C 0.5835(2) 0.39214(10) 0.59193(11) 0.0431(10) Uani 1 1 d . . . . .
H03G H 0.533139 0.388458 0.582831 0.065 Uiso 1 1 calc R U . . .
H03H H 0.609713 0.409640 0.575829 0.065 Uiso 1 1 calc R U . . .
H03I H 0.581705 0.402433 0.616813 0.065 Uiso 1 1 calc R U . . .
C038 C 0.39689(18) 0.29868(11) 0.50975(11) 0.0401(9) Uani 1 1 d . . . . .
H03J H 0.383241 0.317208 0.528384 0.060 Uiso 1 1 calc R U . . .
H03K H 0.379909 0.273800 0.517406 0.060 Uiso 1 1 calc R U . . .
H03L H 0.373760 0.305334 0.486363 0.060 Uiso 1 1 calc R U . . .
C039 C 0.9711(2) 0.15009(11) 0.60565(9) 0.0401(9) Uani 1 1 d . . . . .
H03M H 1.007036 0.170617 0.604735 0.060 Uiso 1 1 calc R U . . .
H03N H 0.923846 0.158709 0.595704 0.060 Uiso 1 1 calc R U . . .
H03O H 0.989284 0.128952 0.591053 0.060 Uiso 1 1 calc R U . . .
C03A C -0.1037(2) 0.44193(10) 0.64658(10) 0.0427(10) Uani 1 1 d . . . . .
H24 H -0.089983 0.415578 0.640193 0.051 Uiso 1 1 calc R U . . .
C03B C 0.2574(2) 0.62535(10) 0.62573(11) 0.0428(10) Uani 1 1 d . . . . .
H25 H 0.223352 0.644235 0.616039 0.064 Uiso 1 1 calc R U . . .
HV H 0.302684 0.625194 0.611015 0.064 Uiso 1 1 calc R U . . .
HW H 0.269615 0.631396 0.651219 0.064 Uiso 1 1 calc R U . . .
C03C C -0.0902(2) 0.30354(10) 0.59373(10) 0.0381(9) Uani 1 1 d . . . . .
H26 H -0.060266 0.292173 0.574321 0.057 Uiso 1 1 calc R U . . .
HX H -0.141187 0.306319 0.585164 0.057 Uiso 1 1 calc R U . . .
HY H -0.089311 0.287424 0.615469 0.057 Uiso 1 1 calc R U . . .
C03D C 0.40373(19) 0.56444(11) 0.50752(10) 0.0373(9) Uani 1 1 d . . . . .
H27 H 0.414823 0.577442 0.484515 0.056 Uiso 1 1 calc R U . . .
HZ H 0.425324 0.539257 0.506943 0.056 Uiso 1 1 calc R U . . .
H35 H 0.424645 0.578570 0.528076 0.056 Uiso 1 1 calc R U . . .
C03E C 0.57791(18) 0.14951(10) 0.74006(10) 0.0327(8) Uani 1 1 d . . . . .
H03P H 0.538486 0.131811 0.746291 0.049 Uiso 1 1 calc R U . . .
H03Q H 0.562763 0.164659 0.718960 0.049 Uiso 1 1 calc R U . . .
H03R H 0.587480 0.165959 0.761036 0.049 Uiso 1 1 calc R U . . .
C03F C 0.74836(19) 0.28484(10) 0.53147(10) 0.0358(8) Uani 1 1 d . . . . .
H03S H 0.786926 0.266110 0.527058 0.054 Uiso 1 1 calc R U . . .
H03T H 0.730984 0.282779 0.556823 0.054 Uiso 1 1 calc R U . . .
H03U H 0.768471 0.309988 0.527340 0.054 Uiso 1 1 calc R U . . .
C03G C 0.3297(2) 0.39650(10) 0.53751(11) 0.0396(9) Uani 1 1 d . . . . .
H28 H 0.327325 0.385457 0.512954 0.059 Uiso 1 1 calc R U . . .
H36 H 0.288495 0.387082 0.552305 0.059 Uiso 1 1 calc R U . . .
H37 H 0.376451 0.389603 0.549168 0.059 Uiso 1 1 calc R U . . .
C03H C 0.1256(2) 0.41168(13) 0.76107(11) 0.0483(10) Uani 1 1 d . . . . .
H29 H 0.142714 0.406858 0.736032 0.073 Uiso 1 1 calc R U . . .
H38 H 0.148519 0.393658 0.777840 0.073 Uiso 1 1 calc R U . . .
H39 H 0.139395 0.437204 0.768289 0.073 Uiso 1 1 calc R U . . .
C03I C 0.38583(19) 0.45272(11) 0.50937(11) 0.0414(9) Uani 1 1 d . . . . .
H30 H 0.433533 0.443611 0.518371 0.062 Uiso 1 1 calc R U . . .
H40 H 0.385992 0.480190 0.509000 0.062 Uiso 1 1 calc R U . . .
H41 H 0.377384 0.443218 0.484526 0.062 Uiso 1 1 calc R U . . .
C03J C 0.7728(2) 0.04005(9) 0.59566(10) 0.0356(8) Uani 1 1 d . . . . .
H03V H 0.768978 0.020731 0.614655 0.053 Uiso 1 1 calc R U . . .
H03W H 0.819362 0.036959 0.582321 0.053 Uiso 1 1 calc R U . . .
H03X H 0.731373 0.037602 0.578568 0.053 Uiso 1 1 calc R U . . .
C03K C 0.7089(2) 0.28593(12) 0.46580(10) 0.0455(10) Uani 1 1 d . . . . .
H03Y H 0.723612 0.312269 0.463598 0.068 Uiso 1 1 calc R U . . .
H42 H 0.668108 0.280771 0.448905 0.068 Uiso 1 1 calc R U . . .
H43 H 0.750919 0.269782 0.459727 0.068 Uiso 1 1 calc R U . . .
C03L C 0.0876(2) 0.56250(10) 0.50163(10) 0.0355(8) Uani 1 1 d . . . . .
H31 H 0.043112 0.549457 0.493242 0.053 Uiso 1 1 calc R U . . .
H44 H 0.122819 0.564456 0.481329 0.053 Uiso 1 1 calc R U . . .
H45 H 0.074430 0.587678 0.510147 0.053 Uiso 1 1 calc R U . . .
C03M C 0.6833(2) 0.20849(10) 0.49287(10) 0.0376(9) Uani 1 1 d . . . . .
H03Z H 0.726334 0.212227 0.478457 0.045 Uiso 1 1 calc R U . . .
C03N C 0.39971(19) 0.27298(12) 0.61252(12) 0.0464(11) Uani 1 1 d . . . . .
H03 H 0.408209 0.264895 0.586629 0.056 Uiso 1 1 calc R U . . .
C03O C 0.0172(2) 0.40965(11) 0.80278(10) 0.0424(9) Uani 1 1 d . . . . .
H32 H 0.033944 0.433346 0.813523 0.064 Uiso 1 1 calc R U . . .
H46 H 0.038486 0.388638 0.816470 0.064 Uiso 1 1 calc R U . . .
H47 H -0.036793 0.408317 0.803976 0.064 Uiso 1 1 calc R U . . .
C03P C 0.5929(2) 0.16705(10) 0.51681(10) 0.0401(9) Uani 1 1 d . . . . .
H1 H 0.572992 0.142472 0.518564 0.048 Uiso 1 1 calc R U . . .
C03Q C 0.4858(2) 0.47148(12) 0.60451(12) 0.0525(11) Uani 1 1 d . . . . .
H33 H 0.513072 0.474051 0.627560 0.079 Uiso 1 1 calc R U . . .
H48 H 0.520230 0.465432 0.584676 0.079 Uiso 1 1 calc R U . . .
H49 H 0.449299 0.451340 0.606879 0.079 Uiso 1 1 calc R U . . .
C03R C 0.6544(2) 0.17298(11) 0.49587(11) 0.0437(10) Uani 1 1 d . . . . .
H2 H 0.677166 0.152615 0.483450 0.052 Uiso 1 1 calc R U . . .
C03S C 0.4210(2) 0.18755(14) 0.53455(14) 0.0661(14) Uani 1 1 d . . . . .
H3 H 0.414601 0.211850 0.522427 0.099 Uiso 1 1 calc R U . . .
H50 H 0.378069 0.182403 0.550097 0.099 Uiso 1 1 calc R U . . .
H51 H 0.425594 0.167818 0.515998 0.099 Uiso 1 1 calc R U . . .
C03T C -0.1879(3) 0.44404(14) 0.64990(13) 0.0672(15) Uani 1 1 d . . . . .
H34 H -0.202622 0.469901 0.655271 0.101 Uiso 1 1 calc R U . . .
H52 H -0.204404 0.427562 0.669762 0.101 Uiso 1 1 calc R U . . .
H53 H -0.210477 0.436007 0.626804 0.101 Uiso 1 1 calc R U . . .
C03U C 0.4935(3) 0.15226(14) 0.58039(14) 0.0739(17) Uani 1 1 d . . . . .
H4 H 0.490745 0.130590 0.563932 0.111 Uiso 1 1 calc R U . . .
H54 H 0.451924 0.151546 0.597574 0.111 Uiso 1 1 calc R U . . .
H55 H 0.539965 0.151477 0.594080 0.111 Uiso 1 1 calc R U . . .
C03V C 0.3424(2) 0.30472(16) 0.61187(14) 0.0747(17) Uani 1 1 d . . . . .
H5 H 0.332984 0.313292 0.636948 0.112 Uiso 1 1 calc R U . . .
H56 H 0.296395 0.295475 0.601038 0.112 Uiso 1 1 calc R U . . .
H57 H 0.361324 0.325640 0.597211 0.112 Uiso 1 1 calc R U . . .
C03W C 0.3701(3) 0.23909(15) 0.63362(15) 0.0749(17) Uani 1 1 d . . . . .
H6 H 0.408780 0.219977 0.635470 0.112 Uiso 1 1 calc R U . . .
H58 H 0.327432 0.228657 0.620647 0.112 Uiso 1 1 calc R U . . .
H59 H 0.355128 0.246933 0.658258 0.112 Uiso 1 1 calc R U . . .
H00X H 0.6318(19) 0.2208(9) 0.6965(10) 0.029(10) Uiso 1 1 d . . . . .
H00J H 0.7792(19) 0.2620(9) 0.6253(9) 0.027(9) Uiso 1 1 d . . . . .
H018 H 0.0779(18) 0.4819(9) 0.6467(9) 0.024(9) Uiso 1 1 d . . . . .
H024 H 0.1595(19) 0.4673(10) 0.6936(10) 0.035(10) Uiso 1 1 d . . . . .
H014 H 0.7462(19) 0.2147(10) 0.5818(10) 0.033(10) Uiso 1 1 d . . . . .
H01V H 0.0950(17) 0.4525(9) 0.5876(9) 0.025(9) Uiso 1 1 d . . . . .
H00T H 0.7227(17) 0.2667(9) 0.6800(9) 0.023(8) Uiso 1 1 d . . . . .
H00O H 0.600(2) 0.1711(11) 0.6569(10) 0.041(11) Uiso 1 1 d . . . . .
H00R H 0.2733(17) 0.3913(9) 0.6269(8) 0.021(8) Uiso 1 1 d . . . . .
H00V H 0.1906(17) 0.4089(9) 0.5816(9) 0.019(9) Uiso 1 1 d . . . . .
H00M H 0.6588(19) 0.1687(10) 0.5986(10) 0.037(10) Uiso 1 1 d . . . . .
H01S H 0.2596(19) 0.4221(9) 0.6860(10) 0.033(10) Uiso 1 1 d . . . . .


_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 N00B 2.484(2) . ?
Gd01 C00J 2.446(3) . ?
Gd01 C00M 2.498(3) . ?
Gd01 C00O 2.473(3) . ?
Gd01 C00T 2.550(3) . ?
Gd01 C00X 2.600(3) . ?
Gd01 C00Y 2.820(3) . ?
Gd01 C014 2.583(3) . ?
Gd01 C017 2.824(3) . ?
Gd01 C019 2.793(3) . ?
Gd01 C01H 2.832(3) . ?
Gd01 C01Z 2.863(3) . ?
Gd02 N008 2.488(2) . ?
Gd02 C00F 2.829(3) . ?
Gd02 C00G 2.845(3) . ?
Gd02 C00K 2.827(3) . ?
Gd02 C00R 2.486(3) . ?
Gd02 C00V 2.500(3) . ?
Gd02 C011 2.834(3) . ?
Gd02 C018 2.463(3) . ?
Gd02 C01B 2.864(3) . ?
Gd02 C01G 2.630(3) . ?
Gd02 C01K 2.587(3) . ?
Gd02 C024 2.559(3) . ?
Gd03 N005 2.476(2) . ?
Gd03 C00J 2.618(3) . ?
Gd03 C00M 2.517(3) . ?
Gd03 C00O 2.579(3) . ?
Gd03 C00T 2.508(3) . ?
Gd03 C00X 2.469(3) . ?
Gd03 C010 2.812(3) . ?
Gd03 C014 2.474(3) . ?
Gd03 C015 2.848(3) . ?
Gd03 C016 2.850(3) . ?
Gd03 C01A 2.840(3) . ?
Gd03 C01E 2.852(3) . ?
Gd04 N006 2.488(2) . ?
Gd04 C00D 2.840(3) . ?
Gd04 C00H 2.864(3) . ?
Gd04 C00R 2.627(3) . ?
Gd04 C00V 2.517(3) . ?
Gd04 C00W 2.876(3) . ?
Gd04 C00Z 2.839(3) . ?
Gd04 C018 2.602(3) . ?
Gd04 C01G 2.503(3) . ?
Gd04 C01K 2.450(3) . ?
Gd04 C01L 2.823(3) . ?
Gd04 C024 2.521(3) . ?
N005 C00E 1.428(4) . ?
N005 C00L 1.355(4) . ?
N006 C00S 1.353(4) . ?
N006 C01D 1.435(4) . ?
N007 C00L 1.314(4) . ?
N007 C010 1.394(4) . ?
N008 C00N 1.428(4) . ?
N008 C012 1.362(4) . ?
N009 C00F 1.391(4) . ?
N009 C012 1.308(4) . ?
N00A C00D 1.396(4) . ?
N00A C00S 1.314(4) . ?
N00B C013 1.433(4) . ?
N00B C01O 1.362(4) . ?
N00C C019 1.391(4) . ?
N00C C01O 1.312(4) . ?
C00D C00H 1.422(4) . ?
C00D C00P 1.423(4) . ?
C00E C00I 1.418(4) . ?
C00E C00Q 1.410(4) . ?
C00F C00G 1.420(4) . ?
C00F C00U 1.421(4) . ?
C00G C00K 1.408(5) . ?
C00G C01C 1.509(4) . ?
C00H C00Z 1.401(4) . ?
C00H C023 1.516(4) . ?
C00I C01Q 1.520(4) . ?
C00I C01T 1.397(4) . ?
C00J C00T 1.458(5) . ?
C00J C014 1.461(5) . ?
C00J H00J 0.88(3) . ?
C00K H00K 0.9500 . ?
C00K C011 1.397(5) . ?
C00L C01F 1.559(4) . ?
C00M C00O 1.446(5) . ?
C00M C014 1.461(5) . ?
C00M H00M 0.94(4) . ?
C00N C01J 1.422(4) . ?
C00N C01Y 1.410(4) . ?
C00O C00X 1.457(5) . ?
C00O H00O 0.95(4) . ?
C00P C00W 1.401(4) . ?
C00P C02I 1.514(4) . ?
C00Q C01N 1.390(4) . ?
C00Q C021 1.526(4) . ?
C00R C00V 1.451(5) . ?
C00R C01G 1.463(5) . ?
C00R H00R 0.99(3) . ?
C00S C01S 1.560(4) . ?
C00T C00X 1.440(5) . ?
C00T H00T 0.92(3) . ?
C00U C01B 1.403(4) . ?
C00U C02X 1.519(4) . ?
C00V C01K 1.445(4) . ?
C00V H00V 0.85(3) . ?
C00W H00W 0.9500 . ?
C00W C01L 1.389(5) . ?
C00X H00X 0.86(3) . ?
C00Y C017 1.406(4) . ?
C00Y C019 1.413(5) . ?
C00Y C01U 1.510(5) . ?
C00Z H00Z 0.9500 . ?
C00Z C01L 1.392(5) . ?
C010 C015 1.422(4) . ?
C010 C01A 1.433(4) . ?
C011 H011 0.9500 . ?
C011 C01B 1.387(5) . ?
C012 C02G 1.558(4) . ?
C013 C01V 1.412(5) . ?
C013 C028 1.416(4) . ?
C014 H014 0.91(4) . ?
C015 C01M 1.519(4) . ?
C015 C01R 1.399(4) . ?
C016 H016 0.9500 . ?
C016 C01A 1.391(4) . ?
C016 C01E 1.393(5) . ?
C017 H017 0.9500 . ?
C017 C01H 1.389(5) . ?
C018 C01K 1.469(5) . ?
C018 C024 1.450(5) . ?
C018 H018 0.95(3) . ?
C019 C01Z 1.425(5) . ?
C01A C01I 1.520(4) . ?
C01B H01O 0.9500 . ?
C01C H01P 1.0000 . ?
C01C C02V 1.533(5) . ?
C01C C03B 1.535(5) . ?
C01D C020 1.413(4) . ?
C01D C026 1.416(4) . ?
C01E H01E 0.9500 . ?
C01E C01R 1.389(5) . ?
C01F C01W 1.535(4) . ?
C01F C02F 1.530(4) . ?
C01F C02P 1.535(4) . ?
C01G C024 1.442(5) . ?
C01G H01S 0.97(3) . ?
C01H H01H 0.9500 . ?
C01H C025 1.388(6) . ?
C01I H01I 1.0000 . ?
C01I C02C 1.530(4) . ?
C01I C02R 1.529(4) . ?
C01J C02A 1.528(4) . ?
C01J C02L 1.390(4) . ?
C01K H01V 0.92(3) . ?
C01L H01W 0.9500 . ?
C01M H01M 1.0000 . ?
C01M C01X 1.538(4) . ?
C01M C039 1.526(5) . ?
C01N H01N 0.9500 . ?
C01N C02K 1.382(5) . ?
C01O C02D 1.565(4) . ?
C01P H01A 0.9800 . ?
C01P H01B 0.9800 . ?
C01P H01C 0.9800 . ?
C01P C021 1.528(5) . ?
C01Q H01Q 1.0000 . ?
C01Q C02E 1.529(5) . ?
C01Q C03E 1.535(4) . ?
C01R H01R 0.9500 . ?
C01S C029 1.537(4) . ?
C01S C02B 1.537(4) . ?
C01S C02O 1.536(4) . ?
C01T H01T 0.9500 . ?
C01T C02K 1.380(5) . ?
C01U H01U 1.0000 . ?
C01U C035 1.525(5) . ?
C01U C037 1.531(5) . ?
C01V C02Q 1.518(5) . ?
C01V C03M 1.394(5) . ?
C01W H01D 0.9800 . ?
C01W H01F 0.9800 . ?
C01W H01G 0.9800 . ?
C01X H01J 0.9800 . ?
C01X H01K 0.9800 . ?
C01X H01L 0.9800 . ?
C01Y C02J 1.387(4) . ?
C01Y C02N 1.522(4) . ?
C01Z C025 1.401(5) . ?
C01Z C03N 1.514(5) . ?
C020 C027 1.526(4) . ?
C020 C031 1.388(4) . ?
C021 H021 1.0000 . ?
C021 C03J 1.536(4) . ?
C022 H02V 0.9800 . ?
C022 H02W 0.9800 . ?
C022 H02X 0.9800 . ?
C022 C02G 1.537(5) . ?
C023 H023 1.0000 . ?
C023 C02S 1.529(4) . ?
C023 C02Y 1.524(4) . ?
C024 H024 0.92(4) . ?
C025 H025 0.9500 . ?
C026 C02H 1.394(4) . ?
C026 C03A 1.524(5) . ?
C027 H027 1.0000 . ?
C027 C03H 1.523(5) . ?
C027 C03O 1.533(5) . ?
C028 C02T 1.512(5) . ?
C028 C03P 1.397(5) . ?
C029 H02Y 0.9800 . ?
C029 H 0.9800 . ?
C029 HA 0.9800 . ?
C02A H02Z 1.0000 . ?
C02A C03G 1.519(5) . ?
C02A C03I 1.524(5) . ?
C02B H02 0.9800 . ?
C02B HB 0.9800 . ?
C02B HC 0.9800 . ?
C02C H02A 0.9800 . ?
C02C H02B 0.9800 . ?
C02C H02C 0.9800 . ?
C02D C02U 1.537(4) . ?
C02D C034 1.530(5) . ?
C02D C038 1.537(5) . ?
C02E H02D 0.9800 . ?
C02E H02E 0.9800 . ?
C02E H02F 0.9800 . ?
C02F H02G 0.9800 . ?
C02F H02H 0.9800 . ?
C02F H02I 0.9800 . ?
C02G C032 1.539(5) . ?
C02G C03D 1.548(4) . ?
C02H H7 0.9500 . ?
C02H C02W 1.380(5) . ?
C02I H8 1.0000 . ?
C02I C02Z 1.533(5) . ?
C02I C03C 1.517(5) . ?
C02J H9 0.9500 . ?
C02J C02M 1.377(5) . ?
C02K H02K 0.9500 . ?
C02L H10 0.9500 . ?
C02L C02M 1.384(5) . ?
C02M H11 0.9500 . ?
C02N H12 1.0000 . ?
C02N C033 1.524(5) . ?
C02N C03L 1.546(4) . ?
C02O H13 0.9800 . ?
C02O HD 0.9800 . ?
C02O HE 0.9800 . ?
C02P H02J 0.9800 . ?
C02P H02L 0.9800 . ?
C02P H02M 0.9800 . ?
C02Q H02Q 1.0000 . ?
C02Q C03F 1.529(5) . ?
C02Q C03K 1.536(5) . ?
C02R H02N 0.9800 . ?
C02R H02O 0.9800 . ?
C02R H02P 0.9800 . ?
C02S H14 0.9800 . ?
C02S HF 0.9800 . ?
C02S HG 0.9800 . ?
C02T H02T 1.0000 . ?
C02T C03S 1.512(6) . ?
C02T C03U 1.531(5) . ?
C02U H02R 0.9800 . ?
C02U H02S 0.9800 . ?
C02U H02U 0.9800 . ?
C02V H15 0.9800 . ?
C02V HH 0.9800 . ?
C02V HI 0.9800 . ?
C02W H16 0.9500 . ?
C02W C031 1.376(5) . ?
C02X H17 1.0000 . ?
C02X C036 1.532(5) . ?
C02X C03Q 1.521(5) . ?
C02Y H18 0.9800 . ?
C02Y HJ 0.9800 . ?
C02Y HK 0.9800 . ?
C02Z H19 0.9800 . ?
C02Z HL 0.9800 . ?
C02Z HM 0.9800 . ?
C030 H20 0.9800 . ?
C030 HN 0.9800 . ?
C030 HO 0.9800 . ?
C030 C03A 1.529(6) . ?
C031 H031 0.9500 . ?
C032 H21 0.9800 . ?
C032 HP 0.9800 . ?
C032 HQ 0.9800 . ?
C033 H22 0.9800 . ?
C033 HR 0.9800 . ?
C033 HS 0.9800 . ?
C034 H03A 0.9800 . ?
C034 H03B 0.9800 . ?
C034 H03C 0.9800 . ?
C035 H03D 0.9800 . ?
C035 H03E 0.9800 . ?
C035 H03F 0.9800 . ?
C036 H23 0.9800 . ?
C036 HT 0.9800 . ?
C036 HU 0.9800 . ?
C037 H03G 0.9800 . ?
C037 H03H 0.9800 . ?
C037 H03I 0.9800 . ?
C038 H03J 0.9800 . ?
C038 H03K 0.9800 . ?
C038 H03L 0.9800 . ?
C039 H03M 0.9800 . ?
C039 H03N 0.9800 . ?
C039 H03O 0.9800 . ?
C03A H24 1.0000 . ?
C03A C03T 1.531(6) . ?
C03B H25 0.9800 . ?
C03B HV 0.9800 . ?
C03B HW 0.9800 . ?
C03C H26 0.9800 . ?
C03C HX 0.9800 . ?
C03C HY 0.9800 . ?
C03D H27 0.9800 . ?
C03D HZ 0.9800 . ?
C03D H35 0.9800 . ?
C03E H03P 0.9800 . ?
C03E H03Q 0.9800 . ?
C03E H03R 0.9800 . ?
C03F H03S 0.9800 . ?
C03F H03T 0.9800 . ?
C03F H03U 0.9800 . ?
C03G H28 0.9800 . ?
C03G H36 0.9800 . ?
C03G H37 0.9800 . ?
C03H H29 0.9800 . ?
C03H H38 0.9800 . ?
C03H H39 0.9800 . ?
C03I H30 0.9800 . ?
C03I H40 0.9800 . ?
C03I H41 0.9800 . ?
C03J H03V 0.9800 . ?
C03J H03W 0.9800 . ?
C03J H03X 0.9800 . ?
C03K H03Y 0.9800 . ?
C03K H42 0.9800 . ?
C03K H43 0.9800 . ?
C03L H31 0.9800 . ?
C03L H44 0.9800 . ?
C03L H45 0.9800 . ?
C03M H03Z 0.9500 . ?
C03M C03R 1.374(5) . ?
C03N H03 1.0000 . ?
C03N C03V 1.536(5) . ?
C03N C03W 1.530(6) . ?
C03O H32 0.9800 . ?
C03O H46 0.9800 . ?
C03O H47 0.9800 . ?
C03P H1 0.9500 . ?
C03P C03R 1.369(6) . ?
C03Q H33 0.9800 . ?
C03Q H48 0.9800 . ?
C03Q H49 0.9800 . ?
C03R H2 0.9500 . ?
C03S H3 0.9800 . ?
C03S H50 0.9800 . ?
C03S H51 0.9800 . ?
C03T H34 0.9800 . ?
C03T H52 0.9800 . ?
C03T H53 0.9800 . ?
C03U H4 0.9800 . ?
C03U H54 0.9800 . ?
C03U H55 0.9800 . ?
C03V H5 0.9800 . ?
C03V H56 0.9800 . ?
C03V H57 0.9800 . ?
C03W H6 0.9800 . ?
C03W H58 0.9800 . ?
C03W H59 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N00B Gd01 C00M 107.04(10) . . ?
N00B Gd01 C00T 156.14(10) . . ?
N00B Gd01 C00X 163.36(9) . . ?
N00B Gd01 C00Y 76.38(9) . . ?
N00B Gd01 C014 104.75(10) . . ?
N00B Gd01 C017 105.10(9) . . ?
N00B Gd01 C019 58.90(9) . . ?
N00B Gd01 C01H 118.30(9) . . ?
N00B Gd01 C01Z 73.20(9) . . ?
C00J Gd01 N00B 122.97(10) . . ?
C00J Gd01 C00M 60.83(11) . . ?
C00J Gd01 C00O 72.48(11) . . ?
C00J Gd01 C00T 33.86(11) . . ?
C00J Gd01 C00X 59.92(11) . . ?
C00J Gd01 C00Y 103.59(11) . . ?
C00J Gd01 C014 33.65(11) . . ?
C00J Gd01 C017 90.24(11) . . ?
C00J Gd01 C019 132.20(10) . . ?
C00J Gd01 C01H 101.11(12) . . ?
C00J Gd01 C01Z 149.21(12) . . ?
C00M Gd01 C00T 69.33(11) . . ?
C00M Gd01 C00X 58.65(11) . . ?
C00M Gd01 C00Y 163.63(11) . . ?
C00M Gd01 C014 33.38(10) . . ?
C00M Gd01 C017 145.12(10) . . ?
C00M Gd01 C019 163.82(10) . . ?
C00M Gd01 C01H 132.82(11) . . ?
C00M Gd01 C01Z 144.88(11) . . ?
C00O Gd01 N00B 130.11(10) . . ?
C00O Gd01 C00M 33.80(11) . . ?
C00O Gd01 C00T 59.70(11) . . ?
C00O Gd01 C00X 33.25(11) . . ?
C00O Gd01 C00Y 151.50(10) . . ?
C00O Gd01 C014 60.20(11) . . ?
C00O Gd01 C017 123.09(11) . . ?
C00O Gd01 C019 148.56(10) . . ?
C00O Gd01 C01H 101.22(11) . . ?
C00O Gd01 C01Z 119.45(10) . . ?
C00T Gd01 C00X 32.46(10) . . ?
C00T Gd01 C00Y 100.86(10) . . ?
C00T Gd01 C014 58.63(11) . . ?
C00T Gd01 C017 75.79(10) . . ?
C00T Gd01 C019 126.82(10) . . ?
C00T Gd01 C01H 73.95(11) . . ?
C00T Gd01 C01Z 123.96(11) . . ?
C00X Gd01 C00Y 119.83(10) . . ?
C00X Gd01 C017 90.98(10) . . ?
C00X Gd01 C019 133.52(10) . . ?
C00X Gd01 C01H 74.44(10) . . ?
C00X Gd01 C01Z 112.93(10) . . ?
C00Y Gd01 C017 28.86(9) . . ?
C00Y Gd01 C01H 51.04(10) . . ?
C00Y Gd01 C01Z 51.45(10) . . ?
C014 Gd01 C00X 68.48(11) . . ?
C014 Gd01 C00Y 130.39(10) . . ?
C014 Gd01 C017 123.60(11) . . ?
C014 Gd01 C019 151.24(10) . . ?
C014 Gd01 C01H 132.32(11) . . ?
C014 Gd01 C01Z 177.12(11) . . ?
C017 Gd01 C01H 28.43(11) . . ?
C017 Gd01 C01Z 59.17(11) . . ?
C019 Gd01 C00Y 29.16(10) . . ?
C019 Gd01 C017 51.03(10) . . ?
C019 Gd01 C01H 59.56(10) . . ?
C019 Gd01 C01Z 29.15(9) . . ?
C01H Gd01 C01Z 50.41(11) . . ?
N008 Gd02 C00F 57.96(8) . . ?
N008 Gd02 C00G 75.12(8) . . ?
N008 Gd02 C00K 103.73(9) . . ?
N008 Gd02 C00V 104.01(10) . . ?
N008 Gd02 C011 117.25(9) . . ?
N008 Gd02 C01B 100.62(9) . . ?
N008 Gd02 C01G 159.94(9) . . ?
N008 Gd02 C01K 102.57(9) . . ?
N008 Gd02 C024 155.76(10) . . ?
C00F Gd02 C00G 28.99(9) . . ?
C00F Gd02 C011 59.42(9) . . ?
C00F Gd02 C01B 50.54(9) . . ?
C00G Gd02 C01B 59.26(9) . . ?
C00K Gd02 C00F 50.73(9) . . ?
C00K Gd02 C00G 28.75(9) . . ?
C00K Gd02 C011 28.58(9) . . ?
C00K Gd02 C01B 50.03(10) . . ?
C00R Gd02 N008 126.89(10) . . ?
C00R Gd02 C00F 148.91(10) . . ?
C00R Gd02 C00G 155.60(10) . . ?
C00R Gd02 C00K 127.53(11) . . ?
C00R Gd02 C00V 33.84(11) . . ?
C00R Gd02 C011 104.86(10) . . ?
C00R Gd02 C01B 102.20(10) . . ?
C00R Gd02 C01G 33.08(11) . . ?
C00R Gd02 C01K 60.06(10) . . ?
C00R Gd02 C024 59.45(11) . . ?
C00V Gd02 C00F 159.98(10) . . ?
C00V Gd02 C00G 164.34(10) . . ?
C00V Gd02 C00K 149.28(10) . . ?
C00V Gd02 C011 136.66(10) . . ?
C00V Gd02 C01B 135.12(10) . . ?
C00V Gd02 C01G 58.14(11) . . ?
C00V Gd02 C01K 32.95(10) . . ?
C00V Gd02 C024 68.63(11) . . ?
C011 Gd02 C00G 51.11(9) . . ?
C011 Gd02 C01B 28.17(10) . . ?
C018 Gd02 N008 122.40(10) . . ?
C018 Gd02 C00F 134.73(10) . . ?
C018 Gd02 C00G 106.42(10) . . ?
C018 Gd02 C00K 93.32(10) . . ?
C018 Gd02 C00R 72.38(11) . . ?
C018 Gd02 C00V 60.42(11) . . ?
C018 Gd02 C011 103.74(11) . . ?
C018 Gd02 C01B 130.42(10) . . ?
C018 Gd02 C01G 59.47(10) . . ?
C018 Gd02 C01K 33.70(11) . . ?
C018 Gd02 C024 33.50(11) . . ?
C01G Gd02 C00F 137.44(10) . . ?
C01G Gd02 C00G 124.64(10) . . ?
C01G Gd02 C00K 95.90(10) . . ?
C01G Gd02 C011 78.84(10) . . ?
C01G Gd02 C01B 88.76(10) . . ?
C01K Gd02 C00F 150.37(10) . . ?
C01K Gd02 C00G 131.47(10) . . ?
C01K Gd02 C00K 126.35(10) . . ?
C01K Gd02 C011 135.62(10) . . ?
C01K Gd02 C01B 156.47(10) . . ?
C01K Gd02 C01G 67.95(11) . . ?
C024 Gd02 C00F 131.39(10) . . ?
C024 Gd02 C00G 105.59(10) . . ?
C024 Gd02 C00K 80.67(10) . . ?
C024 Gd02 C011 77.93(10) . . ?
C024 Gd02 C01B 100.24(10) . . ?
C024 Gd02 C01G 32.23(10) . . ?
C024 Gd02 C01K 58.21(11) . . ?
N005 Gd03 C00J 166.00(9) . . ?
N005 Gd03 C00M 107.73(9) . . ?
N005 Gd03 C00O 101.11(9) . . ?
N005 Gd03 C00T 148.49(10) . . ?
N005 Gd03 C010 58.47(8) . . ?
N005 Gd03 C015 75.06(8) . . ?
N005 Gd03 C016 102.33(9) . . ?
N005 Gd03 C01A 74.04(8) . . ?
N005 Gd03 C01E 117.88(8) . . ?
C00J Gd03 C010 134.54(9) . . ?
C00J Gd03 C015 114.37(10) . . ?
C00J Gd03 C016 91.57(10) . . ?
C00J Gd03 C01A 119.83(10) . . ?
C00J Gd03 C01E 75.47(10) . . ?
C00M Gd03 C00J 58.32(10) . . ?
C00M Gd03 C00O 32.93(11) . . ?
C00M Gd03 C010 160.63(10) . . ?
C00M Gd03 C015 140.44(10) . . ?
C00M Gd03 C016 147.82(10) . . ?
C00M Gd03 C01A 168.04(10) . . ?
C00M Gd03 C01E 132.50(10) . . ?
C00O Gd03 C00J 68.05(10) . . ?
C00O Gd03 C010 153.47(10) . . ?
C00O Gd03 C015 171.45(10) . . ?
C00O Gd03 C016 129.57(10) . . ?
C00O Gd03 C01A 135.37(10) . . ?
C00O Gd03 C01E 136.61(10) . . ?
C00T Gd03 C00J 32.97(11) . . ?
C00T Gd03 C00M 69.72(11) . . ?
C00T Gd03 C00O 58.89(10) . . ?
C00T Gd03 C010 129.39(10) . . ?
C00T Gd03 C015 127.85(10) . . ?
C00T Gd03 C016 78.70(10) . . ?
C00T Gd03 C01A 102.37(10) . . ?
C00T Gd03 C01E 77.72(10) . . ?
C00X Gd03 N005 116.55(10) . . ?
C00X Gd03 C00J 59.40(11) . . ?
C00X Gd03 C00M 60.14(11) . . ?
C00X Gd03 C00O 33.45(11) . . ?
C00X Gd03 C00T 33.64(11) . . ?
C00X Gd03 C010 136.49(10) . . ?
C00X Gd03 C014 72.32(11) . . ?
C00X Gd03 C015 155.06(10) . . ?
C00X Gd03 C016 96.23(10) . . ?
C00X Gd03 C01A 108.23(10) . . ?
C00X Gd03 C01E 106.65(10) . . ?
C010 Gd03 C015 29.09(9) . . ?
C010 Gd03 C016 50.75(9) . . ?
C010 Gd03 C01A 29.37(9) . . ?
C010 Gd03 C01E 59.42(9) . . ?
C014 Gd03 N005 134.02(10) . . ?
C014 Gd03 C00J 33.20(11) . . ?
C014 Gd03 C00M 34.04(11) . . ?
C014 Gd03 C00O 60.24(11) . . ?
C014 Gd03 C00T 60.60(11) . . ?
C014 Gd03 C010 145.86(10) . . ?
C014 Gd03 C015 116.83(10) . . ?
C014 Gd03 C016 122.20(10) . . ?
C014 Gd03 C01A 149.74(10) . . ?
C014 Gd03 C01E 99.56(10) . . ?
C015 Gd03 C016 58.98(9) . . ?
C015 Gd03 C01E 50.44(9) . . ?
C016 Gd03 C01E 28.29(9) . . ?
C01A Gd03 C015 51.50(9) . . ?
C01A Gd03 C016 28.30(9) . . ?
C01A Gd03 C01E 50.59(9) . . ?
N006 Gd04 C00D 57.88(8) . . ?
N006 Gd04 C00H 75.08(8) . . ?
N006 Gd04 C00R 165.11(9) . . ?
N006 Gd04 C00V 155.50(9) . . ?
N006 Gd04 C00W 100.58(8) . . ?
N006 Gd04 C00Z 103.41(8) . . ?
N006 Gd04 C018 106.06(9) . . ?
N006 Gd04 C01G 132.09(10) . . ?
N006 Gd04 C01L 117.14(8) . . ?
N006 Gd04 C024 109.16(9) . . ?
C00D Gd04 C00H 28.87(8) . . ?
C00D Gd04 C00W 50.33(9) . . ?
C00H Gd04 C00W 58.69(9) . . ?
C00R Gd04 C00D 132.03(9) . . ?
C00R Gd04 C00H 109.55(9) . . ?
C00R Gd04 C00W 93.71(10) . . ?
C00R Gd04 C00Z 82.64(10) . . ?
C00R Gd04 C01L 74.49(10) . . ?
C00V Gd04 C00D 128.62(10) . . ?
C00V Gd04 C00H 122.47(10) . . ?
C00V Gd04 C00R 32.68(10) . . ?
C00V Gd04 C00W 78.59(10) . . ?
C00V Gd04 C00Z 94.71(10) . . ?
C00V Gd04 C018 58.36(10) . . ?
C00V Gd04 C01L 73.18(10) . . ?
C00V Gd04 C024 68.97(11) . . ?
C00Z Gd04 C00D 50.61(9) . . ?
C00Z Gd04 C00H 28.43(8) . . ?
C00Z Gd04 C00W 49.84(9) . . ?
C018 Gd04 C00D 156.00(10) . . ?
C018 Gd04 C00H 174.28(10) . . ?
C018 Gd04 C00R 67.93(10) . . ?
C018 Gd04 C00W 125.95(10) . . ?
C018 Gd04 C00Z 150.34(10) . . ?
C018 Gd04 C01L 131.25(10) . . ?
C01G Gd04 C00D 144.45(10) . . ?
C01G Gd04 C00H 115.59(10) . . ?
C01G Gd04 C00R 33.03(11) . . ?
C01G Gd04 C00V 59.61(11) . . ?
C01G Gd04 C00W 125.45(10) . . ?
C01G Gd04 C00Z 97.67(10) . . ?
C01G Gd04 C018 59.37(10) . . ?
C01G Gd04 C01L 101.68(10) . . ?
C01G Gd04 C024 33.35(11) . . ?
C01K Gd04 N006 122.87(9) . . ?
C01K Gd04 C00D 136.66(10) . . ?
C01K Gd04 C00H 150.05(10) . . ?
C01K Gd04 C00R 59.93(10) . . ?
C01K Gd04 C00V 33.80(10) . . ?
C01K Gd04 C00W 92.67(10) . . ?
C01K Gd04 C00Z 126.14(10) . . ?
C01K Gd04 C018 33.63(11) . . ?
C01K Gd04 C01G 72.13(11) . . ?
C01K Gd04 C01L 100.09(10) . . ?
C01K Gd04 C024 60.47(11) . . ?
C01L Gd04 C00D 59.35(9) . . ?
C01L Gd04 C00H 50.67(9) . . ?
C01L Gd04 C00W 28.19(9) . . ?
C01L Gd04 C00Z 28.47(9) . . ?
C024 Gd04 C00D 161.50(10) . . ?
C024 Gd04 C00H 141.43(10) . . ?
C024 Gd04 C00R 58.12(11) . . ?
C024 Gd04 C00W 147.55(10) . . ?
C024 Gd04 C00Z 130.55(10) . . ?
C024 Gd04 C018 32.84(10) . . ?
C024 Gd04 C01L 132.48(10) . . ?
C00E N005 Gd03 104.75(16) . . ?
C00L N005 Gd03 128.72(19) . . ?
C00L N005 C00E 126.5(2) . . ?
C00S N006 Gd04 129.24(19) . . ?
C00S N006 C01D 125.1(2) . . ?
C01D N006 Gd04 105.63(16) . . ?
C00L N007 C010 115.3(2) . . ?
C00N N008 Gd02 104.81(17) . . ?
C012 N008 Gd02 129.37(19) . . ?
C012 N008 C00N 125.6(3) . . ?
C012 N009 C00F 116.0(2) . . ?
C00S N00A C00D 114.9(2) . . ?
C013 N00B Gd01 105.67(17) . . ?
C01O N00B Gd01 127.8(2) . . ?
C01O N00B C013 126.5(3) . . ?
C01O N00C C019 116.0(3) . . ?
N00A C00D Gd04 116.97(18) . . ?
N00A C00D C00H 119.6(3) . . ?
N00A C00D C00P 120.3(3) . . ?
C00H C00D Gd04 76.51(16) . . ?
C00H C00D C00P 120.1(3) . . ?
C00P C00D Gd04 77.69(17) . . ?
C00I C00E N005 119.1(3) . . ?
C00Q C00E N005 120.0(3) . . ?
C00Q C00E C00I 120.2(3) . . ?
N009 C00F Gd02 116.85(18) . . ?
N009 C00F C00G 119.9(3) . . ?
N009 C00F C00U 119.3(3) . . ?
C00G C00F Gd02 76.15(17) . . ?
C00G C00F C00U 120.7(3) . . ?
C00U C00F Gd02 77.45(17) . . ?
C00F C00G Gd02 74.87(17) . . ?
C00F C00G C01C 119.8(3) . . ?
C00K C00G Gd02 74.92(18) . . ?
C00K C00G C00F 117.9(3) . . ?
C00K C00G C01C 122.3(3) . . ?
C01C C00G Gd02 119.4(2) . . ?
C00D C00H Gd04 74.62(16) . . ?
C00D C00H C023 119.4(3) . . ?
C00Z C00H Gd04 74.80(17) . . ?
C00Z C00H C00D 118.6(3) . . ?
C00Z C00H C023 122.0(3) . . ?
C023 C00H Gd04 122.50(19) . . ?
C00E C00I C01Q 121.2(3) . . ?
C01T C00I C00E 118.3(3) . . ?
C01T C00I C01Q 120.4(3) . . ?
Gd01 C00J Gd03 109.53(12) . . ?
Gd01 C00J H00J 133(2) . . ?
Gd03 C00J H00J 118(2) . . ?
C00T C00J Gd01 77.00(18) . . ?
C00T C00J Gd03 69.35(17) . . ?
C00T C00J C014 118.8(3) . . ?
C00T C00J H00J 118(2) . . ?
C014 C00J Gd01 78.32(18) . . ?
C014 C00J Gd03 67.97(18) . . ?
C014 C00J H00J 120(2) . . ?
Gd02 C00K H00K 119.4 . . ?
C00G C00K Gd02 76.33(18) . . ?
C00G C00K H00K 119.2 . . ?
C011 C00K Gd02 76.00(19) . . ?
C011 C00K C00G 121.7(3) . . ?
C011 C00K H00K 119.2 . . ?
N005 C00L C01F 127.9(3) . . ?
N007 C00L N005 120.5(3) . . ?
N007 C00L C01F 111.5(2) . . ?
Gd01 C00M Gd03 111.18(13) . . ?
Gd01 C00M H00M 123(2) . . ?
Gd03 C00M H00M 125(2) . . ?
C00O C00M Gd01 72.16(18) . . ?
C00O C00M Gd03 75.91(18) . . ?
C00O C00M C014 121.6(3) . . ?
C00O C00M H00M 119(2) . . ?
C014 C00M Gd01 76.49(18) . . ?
C014 C00M Gd03 71.36(18) . . ?
C014 C00M H00M 120(2) . . ?
C01J C00N N008 118.7(3) . . ?
C01Y C00N N008 120.6(3) . . ?
C01Y C00N C01J 120.2(3) . . ?
Gd01 C00O Gd03 109.92(12) . . ?
Gd01 C00O H00O 131(2) . . ?
Gd03 C00O H00O 119(2) . . ?
C00M C00O Gd01 74.04(18) . . ?
C00M C00O Gd03 71.16(18) . . ?
C00M C00O C00X 118.8(3) . . ?
C00M C00O H00O 120(2) . . ?
C00X C00O Gd01 78.15(18) . . ?
C00X C00O Gd03 69.11(18) . . ?
C00X C00O H00O 119(2) . . ?
C00D C00P Gd04 73.58(16) . . ?
C00D C00P C02I 119.8(3) . . ?
C00W C00P Gd04 75.30(18) . . ?
C00W C00P C00D 118.8(3) . . ?
C00W C00P C02I 121.3(3) . . ?
C02I C00P Gd04 124.63(19) . . ?
C00E C00Q C021 121.2(3) . . ?
C01N C00Q C00E 118.9(3) . . ?
C01N C00Q C021 119.9(3) . . ?
Gd02 C00R Gd04 109.05(12) . . ?
Gd02 C00R H00R 131.5(18) . . ?
Gd04 C00R H00R 119.3(18) . . ?
C00V C00R Gd02 73.61(18) . . ?
C00V C00R Gd04 69.48(17) . . ?
C00V C00R C01G 117.8(3) . . ?
C00V C00R H00R 119.5(18) . . ?
C01G C00R Gd02 78.89(19) . . ?
C01G C00R Gd04 68.83(17) . . ?
C01G C00R H00R 120.6(18) . . ?
N006 C00S C01S 127.9(3) . . ?
N00A C00S N006 120.8(3) . . ?
N00A C00S C01S 111.3(2) . . ?
Gd01 C00T H00T 121(2) . . ?
Gd03 C00T Gd01 109.77(13) . . ?
Gd03 C00T H00T 128(2) . . ?
C00J C00T Gd01 69.14(17) . . ?
C00J C00T Gd03 77.68(18) . . ?
C00J C00T H00T 113(2) . . ?
C00X C00T Gd01 75.66(18) . . ?
C00X C00T Gd03 71.70(18) . . ?
C00X C00T C00J 121.0(3) . . ?
C00X C00T H00T 125(2) . . ?
C00F C00U Gd02 73.72(16) . . ?
C00F C00U C02X 118.6(3) . . ?
C01B C00U Gd02 75.36(18) . . ?
C01B C00U C00F 118.8(3) . . ?
C01B C00U C02X 122.6(3) . . ?
C02X C00U Gd02 120.5(2) . . ?
Gd02 C00V Gd04 112.23(13) . . ?
Gd02 C00V H00V 122(2) . . ?
Gd04 C00V H00V 126(2) . . ?
C00R C00V Gd02 72.55(18) . . ?
C00R C00V Gd04 77.84(18) . . ?
C00R C00V H00V 116(2) . . ?
C01K C00V Gd02 76.87(18) . . ?
C01K C00V Gd04 70.55(18) . . ?
C01K C00V C00R 122.6(3) . . ?
C01K C00V H00V 122(2) . . ?
Gd04 C00W H00W 121.3 . . ?
C00P C00W Gd04 76.59(18) . . ?
C00P C00W H00W 119.5 . . ?
C01L C00W Gd04 73.76(19) . . ?
C01L C00W C00P 121.0(3) . . ?
C01L C00W H00W 119.5 . . ?
Gd01 C00X H00X 119(2) . . ?
Gd03 C00X Gd01 109.40(13) . . ?
Gd03 C00X H00X 132(2) . . ?
C00O C00X Gd01 68.60(18) . . ?
C00O C00X Gd03 77.44(19) . . ?
C00O C00X H00X 119(2) . . ?
C00T C00X Gd01 71.87(18) . . ?
C00T C00X Gd03 74.66(18) . . ?
C00T C00X C00O 119.4(3) . . ?
C00T C00X H00X 120(2) . . ?
C017 C00Y Gd01 75.75(18) . . ?
C017 C00Y C019 118.2(3) . . ?
C017 C00Y C01U 122.2(3) . . ?
C019 C00Y Gd01 74.38(17) . . ?
C019 C00Y C01U 119.6(3) . . ?
C01U C00Y Gd01 121.4(2) . . ?
Gd04 C00Z H00Z 119.7 . . ?
C00H C00Z Gd04 76.77(17) . . ?
C00H C00Z H00Z 119.4 . . ?
C01L C00Z Gd04 75.09(18) . . ?
C01L C00Z C00H 121.2(3) . . ?
C01L C00Z H00Z 119.4 . . ?
N007 C010 Gd03 116.87(18) . . ?
N007 C010 C015 119.8(3) . . ?
N007 C010 C01A 120.3(3) . . ?
C015 C010 Gd03 76.84(16) . . ?
C015 C010 C01A 119.9(3) . . ?
C01A C010 Gd03 76.40(16) . . ?
Gd02 C011 H011 118.2 . . ?
C00K C011 Gd02 75.43(19) . . ?
C00K C011 H011 120.2 . . ?
C01B C011 Gd02 77.10(19) . . ?
C01B C011 C00K 119.6(3) . . ?
C01B C011 H011 120.2 . . ?
N008 C012 C02G 128.4(3) . . ?
N009 C012 N008 119.6(3) . . ?
N009 C012 C02G 111.9(3) . . ?
C01V C013 N00B 121.1(3) . . ?
C01V C013 C028 120.0(3) . . ?
C028 C013 N00B 118.4(3) . . ?
Gd01 C014 H014 113(2) . . ?
Gd03 C014 Gd01 109.80(13) . . ?
Gd03 C014 H014 137(2) . . ?
C00J C014 Gd01 68.03(17) . . ?
C00J C014 Gd03 78.83(19) . . ?
C00J C014 H014 120(2) . . ?
C00M C014 Gd01 70.13(17) . . ?
C00M C014 Gd03 74.60(18) . . ?
C00M C014 C00J 117.9(3) . . ?
C00M C014 H014 118(2) . . ?
C010 C015 Gd03 74.07(16) . . ?
C010 C015 C01M 119.3(3) . . ?
C01M C015 Gd03 120.53(19) . . ?
C01R C015 Gd03 76.12(17) . . ?
C01R C015 C010 119.0(3) . . ?
C01R C015 C01M 121.7(3) . . ?
Gd03 C016 H016 120.5 . . ?
C01A C016 Gd03 75.47(18) . . ?
C01A C016 H016 119.2 . . ?
C01A C016 C01E 121.7(3) . . ?
C01E C016 Gd03 75.92(18) . . ?
C01E C016 H016 119.2 . . ?
Gd01 C017 H017 120.1 . . ?
C00Y C017 Gd01 75.39(18) . . ?
C00Y C017 H017 119.4 . . ?
C01H C017 Gd01 76.1(2) . . ?
C01H C017 C00Y 121.2(4) . . ?
C01H C017 H017 119.4 . . ?
Gd02 C018 Gd04 110.57(12) . . ?
Gd02 C018 H018 134.5(19) . . ?
Gd04 C018 H018 114.9(19) . . ?
C01K C018 Gd02 77.81(18) . . ?
C01K C018 Gd04 67.47(17) . . ?
C01K C018 H018 118.7(19) . . ?
C024 C018 Gd02 76.89(19) . . ?
C024 C018 Gd04 70.49(17) . . ?
C024 C018 C01K 118.1(3) . . ?
C024 C018 H018 119.4(19) . . ?
N00C C019 Gd01 116.91(19) . . ?
N00C C019 C00Y 120.5(3) . . ?
N00C C019 C01Z 118.7(3) . . ?
C00Y C019 Gd01 76.46(17) . . ?
C00Y C019 C01Z 120.8(3) . . ?
C01Z C019 Gd01 78.14(18) . . ?
C010 C01A Gd03 74.23(16) . . ?
C010 C01A C01I 120.3(3) . . ?
C016 C01A Gd03 76.23(18) . . ?
C016 C01A C010 118.5(3) . . ?
C016 C01A C01I 121.2(3) . . ?
C01I C01A Gd03 120.87(19) . . ?
Gd02 C01B H01O 120.6 . . ?
C00U C01B Gd02 76.35(18) . . ?
C00U C01B H01O 119.4 . . ?
C011 C01B Gd02 74.73(19) . . ?
C011 C01B C00U 121.2(3) . . ?
C011 C01B H01O 119.4 . . ?
C00G C01C H01P 107.2 . . ?
C00G C01C C02V 113.9(3) . . ?
C00G C01C C03B 110.4(3) . . ?
C02V C01C H01P 107.2 . . ?
C02V C01C C03B 110.6(3) . . ?
C03B C01C H01P 107.2 . . ?
C020 C01D N006 120.2(3) . . ?
C020 C01D C026 120.1(3) . . ?
C026 C01D N006 119.5(3) . . ?
Gd03 C01E H01E 118.9 . . ?
C016 C01E Gd03 75.79(18) . . ?
C016 C01E H01E 120.1 . . ?
C01R C01E Gd03 76.08(18) . . ?
C01R C01E C016 119.7(3) . . ?
C01R C01E H01E 120.1 . . ?
C01W C01F C00L 107.6(2) . . ?
C01W C01F C02P 107.0(3) . . ?
C02F C01F C00L 108.1(3) . . ?
C02F C01F C01W 107.9(3) . . ?
C02F C01F C02P 108.6(3) . . ?
C02P C01F C00L 117.3(3) . . ?
Gd02 C01G H01S 121(2) . . ?
Gd04 C01G Gd02 108.41(13) . . ?
Gd04 C01G H01S 131(2) . . ?
C00R C01G Gd02 68.03(17) . . ?
C00R C01G Gd04 78.14(19) . . ?
C00R C01G H01S 118(2) . . ?
C024 C01G Gd02 71.17(18) . . ?
C024 C01G Gd04 74.00(19) . . ?
C024 C01G C00R 119.0(3) . . ?
C024 C01G H01S 122(2) . . ?
Gd01 C01H H01H 118.3 . . ?
C017 C01H Gd01 75.5(2) . . ?
C017 C01H H01H 119.9 . . ?
C025 C01H Gd01 77.2(2) . . ?
C025 C01H C017 120.3(3) . . ?
C025 C01H H01H 119.9 . . ?
C01A C01I H01I 107.5 . . ?
C01A C01I C02C 113.8(3) . . ?
C01A C01I C02R 109.5(3) . . ?
C02C C01I H01I 107.5 . . ?
C02R C01I H01I 107.5 . . ?
C02R C01I C02C 110.6(3) . . ?
C00N C01J C02A 121.4(3) . . ?
C02L C01J C00N 118.3(3) . . ?
C02L C01J C02A 120.3(3) . . ?
Gd02 C01K H01V 116(2) . . ?
Gd04 C01K Gd02 111.50(13) . . ?
Gd04 C01K H01V 132(2) . . ?
C00V C01K Gd02 70.18(17) . . ?
C00V C01K Gd04 75.65(18) . . ?
C00V C01K C018 117.9(3) . . ?
C00V C01K H01V 118(2) . . ?
C018 C01K Gd02 68.49(17) . . ?
C018 C01K Gd04 78.89(18) . . ?
C018 C01K H01V 121(2) . . ?
Gd04 C01L H01W 116.2 . . ?
C00W C01L Gd04 78.06(19) . . ?
C00W C01L C00Z 120.0(3) . . ?
C00W C01L H01W 120.0 . . ?
C00Z C01L Gd04 76.44(18) . . ?
C00Z C01L H01W 120.0 . . ?
C015 C01M H01M 107.6 . . ?
C015 C01M C01X 109.9(3) . . ?
C015 C01M C039 113.9(3) . . ?
C01X C01M H01M 107.6 . . ?
C039 C01M H01M 107.6 . . ?
C039 C01M C01X 110.0(3) . . ?
C00Q C01N H01N 119.4 . . ?
C02K C01N C00Q 121.2(3) . . ?
C02K C01N H01N 119.4 . . ?
N00B C01O C02D 128.1(3) . . ?
N00C C01O N00B 120.3(3) . . ?
N00C C01O C02D 111.6(3) . . ?
H01A C01P H01B 109.5 . . ?
H01A C01P H01C 109.5 . . ?
H01B C01P H01C 109.5 . . ?
C021 C01P H01A 109.5 . . ?
C021 C01P H01B 109.5 . . ?
C021 C01P H01C 109.5 . . ?
C00I C01Q H01Q 106.8 . . ?
C00I C01Q C02E 113.2(3) . . ?
C00I C01Q C03E 114.0(3) . . ?
C02E C01Q H01Q 106.8 . . ?
C02E C01Q C03E 108.7(3) . . ?
C03E C01Q H01Q 106.8 . . ?
Gd03 C01R H01R 120.4 . . ?
C015 C01R Gd03 75.50(17) . . ?
C015 C01R H01R 119.4 . . ?
C01E C01R Gd03 75.76(18) . . ?
C01E C01R C015 121.2(3) . . ?
C01E C01R H01R 119.4 . . ?
C029 C01S C00S 107.0(2) . . ?
C029 C01S C02B 107.4(3) . . ?
C02B C01S C00S 118.2(2) . . ?
C02O C01S C00S 107.6(2) . . ?
C02O C01S C029 108.8(3) . . ?
C02O C01S C02B 107.7(3) . . ?
C00I C01T H01T 119.4 . . ?
C02K C01T C00I 121.3(3) . . ?
C02K C01T H01T 119.4 . . ?
C00Y C01U H01U 108.0 . . ?
C00Y C01U C035 114.5(3) . . ?
C00Y C01U C037 108.0(3) . . ?
C035 C01U H01U 108.0 . . ?
C035 C01U C037 110.3(3) . . ?
C037 C01U H01U 108.0 . . ?
C013 C01V C02Q 121.9(3) . . ?
C03M C01V C013 118.3(3) . . ?
C03M C01V C02Q 119.8(3) . . ?
C01F C01W H01D 109.5 . . ?
C01F C01W H01F 109.5 . . ?
C01F C01W H01G 109.5 . . ?
H01D C01W H01F 109.5 . . ?
H01D C01W H01G 109.5 . . ?
H01F C01W H01G 109.5 . . ?
C01M C01X H01J 109.5 . . ?
C01M C01X H01K 109.5 . . ?
C01M C01X H01L 109.5 . . ?
H01J C01X H01K 109.5 . . ?
H01J C01X H01L 109.5 . . ?
H01K C01X H01L 109.5 . . ?
C00N C01Y C02N 122.0(3) . . ?
C02J C01Y C00N 118.6(3) . . ?
C02J C01Y C02N 119.4(3) . . ?
C019 C01Z Gd01 72.71(17) . . ?
C019 C01Z C03N 118.9(3) . . ?
C025 C01Z Gd01 75.89(19) . . ?
C025 C01Z C019 118.5(3) . . ?
C025 C01Z C03N 122.6(3) . . ?
C03N C01Z Gd01 122.6(2) . . ?
C01D C020 C027 121.5(3) . . ?
C031 C020 C01D 118.6(3) . . ?
C031 C020 C027 119.8(3) . . ?
C00Q C021 C01P 111.9(3) . . ?
C00Q C021 H021 107.3 . . ?
C00Q C021 C03J 112.6(3) . . ?
C01P C021 H021 107.3 . . ?
C01P C021 C03J 110.0(3) . . ?
C03J C021 H021 107.3 . . ?
H02V C022 H02W 109.5 . . ?
H02V C022 H02X 109.5 . . ?
H02W C022 H02X 109.5 . . ?
C02G C022 H02V 109.5 . . ?
C02G C022 H02W 109.5 . . ?
C02G C022 H02X 109.5 . . ?
C00H C023 H023 107.9 . . ?
C00H C023 C02S 113.8(3) . . ?
C00H C023 C02Y 109.7(3) . . ?
C02S C023 H023 107.9 . . ?
C02Y C023 H023 107.9 . . ?
C02Y C023 C02S 109.5(3) . . ?
Gd02 C024 H024 126(2) . . ?
Gd04 C024 Gd02 110.13(13) . . ?
Gd04 C024 H024 124(2) . . ?
C018 C024 Gd02 69.61(17) . . ?
C018 C024 Gd04 76.67(18) . . ?
C018 C024 H024 116(2) . . ?
C01G C024 Gd02 76.60(18) . . ?
C01G C024 Gd04 72.65(18) . . ?
C01G C024 C018 122.0(3) . . ?
C01G C024 H024 122(2) . . ?
Gd01 C025 H025 121.2 . . ?
C01H C025 Gd01 74.6(2) . . ?
C01H C025 C01Z 120.9(3) . . ?
C01H C025 H025 119.5 . . ?
C01Z C025 Gd01 75.80(19) . . ?
C01Z C025 H025 119.5 . . ?
C01D C026 C03A 122.6(3) . . ?
C02H C026 C01D 118.5(3) . . ?
C02H C026 C03A 118.9(3) . . ?
C020 C027 H027 107.5 . . ?
C020 C027 C03O 112.9(3) . . ?
C03H C027 C020 112.1(3) . . ?
C03H C027 H027 107.5 . . ?
C03H C027 C03O 108.9(3) . . ?
C03O C027 H027 107.5 . . ?
C013 C028 C02T 122.1(3) . . ?
C03P C028 C013 118.6(3) . . ?
C03P C028 C02T 119.3(3) . . ?
C01S C029 H02Y 109.5 . . ?
C01S C029 H 109.5 . . ?
C01S C029 HA 109.5 . . ?
H02Y C029 H 109.5 . . ?
H02Y C029 HA 109.5 . . ?
H C029 HA 109.5 . . ?
C01J C02A H02Z 107.3 . . ?
C03G C02A C01J 114.6(3) . . ?
C03G C02A H02Z 107.3 . . ?
C03G C02A C03I 108.6(3) . . ?
C03I C02A C01J 111.5(3) . . ?
C03I C02A H02Z 107.3 . . ?
C01S C02B H02 109.5 . . ?
C01S C02B HB 109.5 . . ?
C01S C02B HC 109.5 . . ?
H02 C02B HB 109.5 . . ?
H02 C02B HC 109.5 . . ?
HB C02B HC 109.5 . . ?
C01I C02C H02A 109.5 . . ?
C01I C02C H02B 109.5 . . ?
C01I C02C H02C 109.5 . . ?
H02A C02C H02B 109.5 . . ?
H02A C02C H02C 109.5 . . ?
H02B C02C H02C 109.5 . . ?
C02U C02D C01O 107.4(3) . . ?
C02U C02D C038 108.0(3) . . ?
C034 C02D C01O 117.6(3) . . ?
C034 C02D C02U 108.9(3) . . ?
C034 C02D C038 107.7(3) . . ?
C038 C02D C01O 106.9(3) . . ?
C01Q C02E H02D 109.5 . . ?
C01Q C02E H02E 109.5 . . ?
C01Q C02E H02F 109.5 . . ?
H02D C02E H02E 109.5 . . ?
H02D C02E H02F 109.5 . . ?
H02E C02E H02F 109.5 . . ?
C01F C02F H02G 109.5 . . ?
C01F C02F H02H 109.5 . . ?
C01F C02F H02I 109.5 . . ?
H02G C02F H02H 109.5 . . ?
H02G C02F H02I 109.5 . . ?
H02H C02F H02I 109.5 . . ?
C022 C02G C012 117.4(3) . . ?
C022 C02G C032 108.8(3) . . ?
C022 C02G C03D 107.3(3) . . ?
C032 C02G C012 107.9(3) . . ?
C032 C02G C03D 107.9(3) . . ?
C03D C02G C012 107.1(3) . . ?
C026 C02H H7 119.3 . . ?
C02W C02H C026 121.3(3) . . ?
C02W C02H H7 119.3 . . ?
C00P C02I H8 107.7 . . ?
C00P C02I C02Z 114.4(3) . . ?
C00P C02I C03C 108.6(3) . . ?
C02Z C02I H8 107.7 . . ?
C03C C02I H8 107.7 . . ?
C03C C02I C02Z 110.6(3) . . ?
C01Y C02J H9 119.0 . . ?
C02M C02J C01Y 121.9(3) . . ?
C02M C02J H9 119.0 . . ?
C01N C02K H02K 120.0 . . ?
C01T C02K C01N 120.0(3) . . ?
C01T C02K H02K 120.0 . . ?
C01J C02L H10 119.2 . . ?
C02M C02L C01J 121.7(3) . . ?
C02M C02L H10 119.1 . . ?
C02J C02M C02L 119.3(3) . . ?
C02J C02M H11 120.3 . . ?
C02L C02M H11 120.3 . . ?
C01Y C02N H12 107.3 . . ?
C01Y C02N C033 111.7(3) . . ?
C01Y C02N C03L 113.1(3) . . ?
C033 C02N H12 107.3 . . ?
C033 C02N C03L 109.9(3) . . ?
C03L C02N H12 107.3 . . ?
C01S C02O H13 109.5 . . ?
C01S C02O HD 109.5 . . ?
C01S C02O HE 109.5 . . ?
H13 C02O HD 109.5 . . ?
H13 C02O HE 109.5 . . ?
HD C02O HE 109.5 . . ?
C01F C02P H02J 109.5 . . ?
C01F C02P H02L 109.5 . . ?
C01F C02P H02M 109.5 . . ?
H02J C02P H02L 109.5 . . ?
H02J C02P H02M 109.5 . . ?
H02L C02P H02M 109.5 . . ?
C01V C02Q H02Q 107.4 . . ?
C01V C02Q C03F 111.5(3) . . ?
C01V C02Q C03K 113.4(3) . . ?
C03F C02Q H02Q 107.4 . . ?
C03F C02Q C03K 109.4(3) . . ?
C03K C02Q H02Q 107.4 . . ?
C01I C02R H02N 109.5 . . ?
C01I C02R H02O 109.5 . . ?
C01I C02R H02P 109.5 . . ?
H02N C02R H02O 109.5 . . ?
H02N C02R H02P 109.5 . . ?
H02O C02R H02P 109.5 . . ?
C023 C02S H14 109.5 . . ?
C023 C02S HF 109.5 . . ?
C023 C02S HG 109.5 . . ?
H14 C02S HF 109.5 . . ?
H14 C02S HG 109.5 . . ?
HF C02S HG 109.5 . . ?
C028 C02T H02T 107.0 . . ?
C028 C02T C03S 112.4(3) . . ?
C028 C02T C03U 114.3(4) . . ?
C03S C02T H02T 107.0 . . ?
C03S C02T C03U 108.6(3) . . ?
C03U C02T H02T 107.0 . . ?
C02D C02U H02R 109.5 . . ?
C02D C02U H02S 109.5 . . ?
C02D C02U H02U 109.5 . . ?
H02R C02U H02S 109.5 . . ?
H02R C02U H02U 109.5 . . ?
H02S C02U H02U 109.5 . . ?
C01C C02V H15 109.5 . . ?
C01C C02V HH 109.5 . . ?
C01C C02V HI 109.5 . . ?
H15 C02V HH 109.5 . . ?
H15 C02V HI 109.5 . . ?
HH C02V HI 109.5 . . ?
C02H C02W H16 120.1 . . ?
C031 C02W C02H 119.8(3) . . ?
C031 C02W H16 120.1 . . ?
C00U C02X H17 107.1 . . ?
C00U C02X C036 110.2(3) . . ?
C00U C02X C03Q 114.4(3) . . ?
C036 C02X H17 107.1 . . ?
C03Q C02X H17 107.1 . . ?
C03Q C02X C036 110.7(3) . . ?
C023 C02Y H18 109.5 . . ?
C023 C02Y HJ 109.5 . . ?
C023 C02Y HK 109.5 . . ?
H18 C02Y HJ 109.5 . . ?
H18 C02Y HK 109.5 . . ?
HJ C02Y HK 109.5 . . ?
C02I C02Z H19 109.5 . . ?
C02I C02Z HL 109.5 . . ?
C02I C02Z HM 109.5 . . ?
H19 C02Z HL 109.5 . . ?
H19 C02Z HM 109.5 . . ?
HL C02Z HM 109.5 . . ?
H20 C030 HN 109.5 . . ?
H20 C030 HO 109.5 . . ?
HN C030 HO 109.5 . . ?
C03A C030 H20 109.5 . . ?
C03A C030 HN 109.5 . . ?
C03A C030 HO 109.5 . . ?
C020 C031 H031 119.2 . . ?
C02W C031 C020 121.7(3) . . ?
C02W C031 H031 119.2 . . ?
C02G C032 H21 109.5 . . ?
C02G C032 HP 109.5 . . ?
C02G C032 HQ 109.5 . . ?
H21 C032 HP 109.5 . . ?
H21 C032 HQ 109.5 . . ?
HP C032 HQ 109.5 . . ?
C02N C033 H22 109.5 . . ?
C02N C033 HR 109.5 . . ?
C02N C033 HS 109.5 . . ?
H22 C033 HR 109.5 . . ?
H22 C033 HS 109.5 . . ?
HR C033 HS 109.5 . . ?
C02D C034 H03A 109.5 . . ?
C02D C034 H03B 109.5 . . ?
C02D C034 H03C 109.5 . . ?
H03A C034 H03B 109.5 . . ?
H03A C034 H03C 109.5 . . ?
H03B C034 H03C 109.5 . . ?
C01U C035 H03D 109.5 . . ?
C01U C035 H03E 109.5 . . ?
C01U C035 H03F 109.5 . . ?
H03D C035 H03E 109.5 . . ?
H03D C035 H03F 109.5 . . ?
H03E C035 H03F 109.5 . . ?
C02X C036 H23 109.5 . . ?
C02X C036 HT 109.5 . . ?
C02X C036 HU 109.5 . . ?
H23 C036 HT 109.5 . . ?
H23 C036 HU 109.5 . . ?
HT C036 HU 109.5 . . ?
C01U C037 H03G 109.5 . . ?
C01U C037 H03H 109.5 . . ?
C01U C037 H03I 109.5 . . ?
H03G C037 H03H 109.5 . . ?
H03G C037 H03I 109.5 . . ?
H03H C037 H03I 109.5 . . ?
C02D C038 H03J 109.5 . . ?
C02D C038 H03K 109.5 . . ?
C02D C038 H03L 109.5 . . ?
H03J C038 H03K 109.5 . . ?
H03J C038 H03L 109.5 . . ?
H03K C038 H03L 109.5 . . ?
C01M C039 H03M 109.5 . . ?
C01M C039 H03N 109.5 . . ?
C01M C039 H03O 109.5 . . ?
H03M C039 H03N 109.5 . . ?
H03M C039 H03O 109.5 . . ?
H03N C039 H03O 109.5 . . ?
C026 C03A C030 112.7(3) . . ?
C026 C03A H24 108.2 . . ?
C026 C03A C03T 111.1(3) . . ?
C030 C03A H24 108.2 . . ?
C030 C03A C03T 108.1(3) . . ?
C03T C03A H24 108.2 . . ?
C01C C03B H25 109.5 . . ?
C01C C03B HV 109.5 . . ?
C01C C03B HW 109.5 . . ?
H25 C03B HV 109.5 . . ?
H25 C03B HW 109.5 . . ?
HV C03B HW 109.5 . . ?
C02I C03C H26 109.5 . . ?
C02I C03C HX 109.5 . . ?
C02I C03C HY 109.5 . . ?
H26 C03C HX 109.5 . . ?
H26 C03C HY 109.5 . . ?
HX C03C HY 109.5 . . ?
C02G C03D H27 109.5 . . ?
C02G C03D HZ 109.5 . . ?
C02G C03D H35 109.5 . . ?
H27 C03D HZ 109.5 . . ?
H27 C03D H35 109.5 . . ?
HZ C03D H35 109.5 . . ?
C01Q C03E H03P 109.5 . . ?
C01Q C03E H03Q 109.5 . . ?
C01Q C03E H03R 109.5 . . ?
H03P C03E H03Q 109.5 . . ?
H03P C03E H03R 109.5 . . ?
H03Q C03E H03R 109.5 . . ?
C02Q C03F H03S 109.5 . . ?
C02Q C03F H03T 109.5 . . ?
C02Q C03F H03U 109.5 . . ?
H03S C03F H03T 109.5 . . ?
H03S C03F H03U 109.5 . . ?
H03T C03F H03U 109.5 . . ?
C02A C03G H28 109.5 . . ?
C02A C03G H36 109.5 . . ?
C02A C03G H37 109.5 . . ?
H28 C03G H36 109.5 . . ?
H28 C03G H37 109.5 . . ?
H36 C03G H37 109.5 . . ?
C027 C03H H29 109.5 . . ?
C027 C03H H38 109.5 . . ?
C027 C03H H39 109.5 . . ?
H29 C03H H38 109.5 . . ?
H29 C03H H39 109.5 . . ?
H38 C03H H39 109.5 . . ?
C02A C03I H30 109.5 . . ?
C02A C03I H40 109.5 . . ?
C02A C03I H41 109.5 . . ?
H30 C03I H40 109.5 . . ?
H30 C03I H41 109.5 . . ?
H40 C03I H41 109.5 . . ?
C021 C03J H03V 109.5 . . ?
C021 C03J H03W 109.5 . . ?
C021 C03J H03X 109.5 . . ?
H03V C03J H03W 109.5 . . ?
H03V C03J H03X 109.5 . . ?
H03W C03J H03X 109.5 . . ?
C02Q C03K H03Y 109.5 . . ?
C02Q C03K H42 109.5 . . ?
C02Q C03K H43 109.5 . . ?
H03Y C03K H42 109.5 . . ?
H03Y C03K H43 109.5 . . ?
H42 C03K H43 109.5 . . ?
C02N C03L H31 109.5 . . ?
C02N C03L H44 109.5 . . ?
C02N C03L H45 109.5 . . ?
H31 C03L H44 109.5 . . ?
H31 C03L H45 109.5 . . ?
H44 C03L H45 109.5 . . ?
C01V C03M H03Z 119.1 . . ?
C03R C03M C01V 121.9(4) . . ?
C03R C03M H03Z 119.1 . . ?
C01Z C03N H03 107.6 . . ?
C01Z C03N C03V 108.9(4) . . ?
C01Z C03N C03W 114.3(3) . . ?
C03V C03N H03 107.6 . . ?
C03W C03N H03 107.6 . . ?
C03W C03N C03V 110.7(3) . . ?
C027 C03O H32 109.5 . . ?
C027 C03O H46 109.5 . . ?
C027 C03O H47 109.5 . . ?
H32 C03O H46 109.5 . . ?
H32 C03O H47 109.5 . . ?
H46 C03O H47 109.5 . . ?
C028 C03P H1 119.3 . . ?
C03R C03P C028 121.4(3) . . ?
C03R C03P H1 119.3 . . ?
C02X C03Q H33 109.5 . . ?
C02X C03Q H48 109.5 . . ?
C02X C03Q H49 109.5 . . ?
H33 C03Q H48 109.5 . . ?
H33 C03Q H49 109.5 . . ?
H48 C03Q H49 109.5 . . ?
C03M C03R H2 120.1 . . ?
C03P C03R C03M 119.8(3) . . ?
C03P C03R H2 120.1 . . ?
C02T C03S H3 109.5 . . ?
C02T C03S H50 109.5 . . ?
C02T C03S H51 109.5 . . ?
H3 C03S H50 109.5 . . ?
H3 C03S H51 109.5 . . ?
H50 C03S H51 109.5 . . ?
C03A C03T H34 109.5 . . ?
C03A C03T H52 109.5 . . ?
C03A C03T H53 109.5 . . ?
H34 C03T H52 109.5 . . ?
H34 C03T H53 109.5 . . ?
H52 C03T H53 109.5 . . ?
C02T C03U H4 109.5 . . ?
C02T C03U H54 109.5 . . ?
C02T C03U H55 109.5 . . ?
H4 C03U H54 109.5 . . ?
H4 C03U H55 109.5 . . ?
H54 C03U H55 109.5 . . ?
C03N C03V H5 109.5 . . ?
C03N C03V H56 109.5 . . ?
C03N C03V H57 109.5 . . ?
H5 C03V H56 109.5 . . ?
H5 C03V H57 109.5 . . ?
H56 C03V H57 109.5 . . ?
C03N C03W H6 109.5 . . ?
C03N C03W H58 109.5 . . ?
C03N C03W H59 109.5 . . ?
H6 C03W H58 109.5 . . ?
H6 C03W H59 109.5 . . ?
H58 C03W H59 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd01 N00B C013 C01V -96.8(3) . . . . ?
Gd01 N00B C013 C028 74.6(3) . . . . ?
Gd01 N00B C01O N00C -1.4(4) . . . . ?
Gd01 N00B C01O C02D -178.8(2) . . . . ?
Gd01 C00J C00T Gd03 116.98(10) . . . . ?
Gd01 C00J C00T C00X 57.4(3) . . . . ?
Gd01 C00J C014 Gd03 -116.87(10) . . . . ?
Gd01 C00J C014 C00M -51.1(3) . . . . ?
Gd01 C00M C00O Gd03 -118.17(10) . . . . ?
Gd01 C00M C00O C00X -66.3(3) . . . . ?
Gd01 C00M C014 Gd03 118.24(10) . . . . ?
Gd01 C00M C014 C00J 50.1(3) . . . . ?
Gd01 C00O C00X Gd03 -116.92(10) . . . . ?
Gd01 C00O C00X C00T -52.8(3) . . . . ?
Gd01 C00T C00X Gd03 116.88(10) . . . . ?
Gd01 C00T C00X C00O 51.3(3) . . . . ?
Gd01 C00Y C017 C01H -63.4(3) . . . . ?
Gd01 C00Y C019 N00C -113.5(3) . . . . ?
Gd01 C00Y C019 C01Z 67.1(3) . . . . ?
Gd01 C00Y C01U C035 -70.3(3) . . . . ?
Gd01 C00Y C01U C037 166.4(2) . . . . ?
Gd01 C017 C01H C025 -65.4(3) . . . . ?
Gd01 C019 C01Z C025 62.6(3) . . . . ?
Gd01 C019 C01Z C03N -118.2(3) . . . . ?
Gd01 C01H C025 C01Z -62.5(3) . . . . ?
Gd01 C01Z C025 C01H 61.9(3) . . . . ?
Gd01 C01Z C03N C03V -162.7(3) . . . . ?
Gd01 C01Z C03N C03W 72.9(4) . . . . ?
Gd02 N008 C00N C01J -73.4(3) . . . . ?
Gd02 N008 C00N C01Y 98.4(3) . . . . ?
Gd02 N008 C012 N009 1.6(4) . . . . ?
Gd02 N008 C012 C02G 178.6(2) . . . . ?
Gd02 C00F C00G C00K 63.4(3) . . . . ?
Gd02 C00F C00G C01C -115.6(3) . . . . ?
Gd02 C00F C00U C01B -62.6(3) . . . . ?
Gd02 C00F C00U C02X 116.3(3) . . . . ?
Gd02 C00G C00K C011 63.7(3) . . . . ?
Gd02 C00G C01C C02V 71.6(3) . . . . ?
Gd02 C00G C01C C03B -163.3(2) . . . . ?
Gd02 C00K C011 C01B 65.6(3) . . . . ?
Gd02 C00R C00V Gd04 -118.25(10) . . . . ?
Gd02 C00R C00V C01K -61.1(3) . . . . ?
Gd02 C00R C01G Gd04 115.64(10) . . . . ?
Gd02 C00R C01G C024 51.6(3) . . . . ?
Gd02 C00U C01B C011 -62.3(3) . . . . ?
Gd02 C00U C02X C036 158.5(2) . . . . ?
Gd02 C00U C02X C03Q -76.0(3) . . . . ?
Gd02 C00V C01K Gd04 -119.62(10) . . . . ?
Gd02 C00V C01K C018 -50.8(2) . . . . ?
Gd02 C011 C01B C00U 63.2(3) . . . . ?
Gd02 C018 C01K Gd04 118.61(10) . . . . ?
Gd02 C018 C01K C00V 51.6(3) . . . . ?
Gd02 C018 C024 Gd04 -117.73(10) . . . . ?
Gd02 C018 C024 C01G -58.4(3) . . . . ?
Gd02 C01G C024 Gd04 116.42(10) . . . . ?
Gd02 C01G C024 C018 55.1(3) . . . . ?
Gd03 N005 C00E C00I -82.1(3) . . . . ?
Gd03 N005 C00E C00Q 89.1(3) . . . . ?
Gd03 N005 C00L N007 3.8(4) . . . . ?
Gd03 N005 C00L C01F -172.7(2) . . . . ?
Gd03 C00J C00T Gd01 -116.98(10) . . . . ?
Gd03 C00J C00T C00X -59.6(3) . . . . ?
Gd03 C00J C014 Gd01 116.87(10) . . . . ?
Gd03 C00J C014 C00M 65.8(3) . . . . ?
Gd03 C00M C00O Gd01 118.17(10) . . . . ?
Gd03 C00M C00O C00X 51.8(3) . . . . ?
Gd03 C00M C014 Gd01 -118.24(10) . . . . ?
Gd03 C00M C014 C00J -68.1(3) . . . . ?
Gd03 C00O C00X Gd01 116.92(10) . . . . ?
Gd03 C00O C00X C00T 64.1(3) . . . . ?
Gd03 C00T C00X Gd01 -116.88(10) . . . . ?
Gd03 C00T C00X C00O -65.6(3) . . . . ?
Gd03 C010 C015 C01M -116.5(3) . . . . ?
Gd03 C010 C015 C01R 63.7(2) . . . . ?
Gd03 C010 C01A C016 -64.3(3) . . . . ?
Gd03 C010 C01A C01I 116.9(3) . . . . ?
Gd03 C015 C01M C01X -162.6(2) . . . . ?
Gd03 C015 C01M C039 73.6(3) . . . . ?
Gd03 C015 C01R C01E 63.0(3) . . . . ?
Gd03 C016 C01A C010 63.2(2) . . . . ?
Gd03 C016 C01A C01I -118.0(3) . . . . ?
Gd03 C016 C01E C01R -64.5(3) . . . . ?
Gd03 C01A C01I C02C -65.2(3) . . . . ?
Gd03 C01A C01I C02R 170.3(2) . . . . ?
Gd03 C01E C01R C015 -62.9(3) . . . . ?
Gd04 N006 C00S N00A -3.9(4) . . . . ?
Gd04 N006 C00S C01S 175.6(2) . . . . ?
Gd04 N006 C01D C020 -88.5(3) . . . . ?
Gd04 N006 C01D C026 85.7(3) . . . . ?
Gd04 C00D C00H C00Z -62.6(2) . . . . ?
Gd04 C00D C00H C023 119.0(3) . . . . ?
Gd04 C00D C00P C00W 62.3(3) . . . . ?
Gd04 C00D C00P C02I -120.9(3) . . . . ?
Gd04 C00H C00Z C01L -63.2(3) . . . . ?
Gd04 C00H C023 C02S -69.1(3) . . . . ?
Gd04 C00H C023 C02Y 167.9(2) . . . . ?
Gd04 C00P C00W C01L 61.4(3) . . . . ?
Gd04 C00P C02I C02Z 64.4(3) . . . . ?
Gd04 C00P C02I C03C -171.6(2) . . . . ?
Gd04 C00R C00V Gd02 118.25(10) . . . . ?
Gd04 C00R C00V C01K 57.2(3) . . . . ?
Gd04 C00R C01G Gd02 -115.64(10) . . . . ?
Gd04 C00R C01G C024 -64.0(3) . . . . ?
Gd04 C00V C01K Gd02 119.62(10) . . . . ?
Gd04 C00V C01K C018 68.9(2) . . . . ?
Gd04 C00W C01L C00Z 66.5(3) . . . . ?
Gd04 C00Z C01L C00W -67.4(3) . . . . ?
Gd04 C018 C01K Gd02 -118.61(10) . . . . ?
Gd04 C018 C01K C00V -67.0(2) . . . . ?
Gd04 C018 C024 Gd02 117.73(10) . . . . ?
Gd04 C018 C024 C01G 59.4(3) . . . . ?
Gd04 C01G C024 Gd02 -116.42(10) . . . . ?
Gd04 C01G C024 C018 -61.3(3) . . . . ?
N005 C00E C00I C01Q -3.6(4) . . . . ?
N005 C00E C00I C01T 173.9(3) . . . . ?
N005 C00E C00Q C01N -172.0(3) . . . . ?
N005 C00E C00Q C021 7.9(4) . . . . ?
N005 C00L C01F C01W 105.5(3) . . . . ?
N005 C00L C01F C02F -138.1(3) . . . . ?
N005 C00L C01F C02P -15.1(4) . . . . ?
N006 C00S C01S C029 122.8(3) . . . . ?
N006 C00S C01S C02B 1.6(5) . . . . ?
N006 C00S C01S C02O -120.5(3) . . . . ?
N006 C01D C020 C027 -8.7(4) . . . . ?
N006 C01D C020 C031 174.0(3) . . . . ?
N006 C01D C026 C02H -173.9(3) . . . . ?
N006 C01D C026 C03A 9.1(5) . . . . ?
N007 C00L C01F C01W -71.2(3) . . . . ?
N007 C00L C01F C02F 45.1(3) . . . . ?
N007 C00L C01F C02P 168.2(3) . . . . ?
N007 C010 C015 Gd03 113.6(2) . . . . ?
N007 C010 C015 C01M -2.8(4) . . . . ?
N007 C010 C015 C01R 177.3(3) . . . . ?
N007 C010 C01A Gd03 -113.4(2) . . . . ?
N007 C010 C01A C016 -177.7(3) . . . . ?
N007 C010 C01A C01I 3.5(4) . . . . ?
N008 C00N C01J C02A -7.2(4) . . . . ?
N008 C00N C01J C02L 173.3(3) . . . . ?
N008 C00N C01Y C02J -173.7(3) . . . . ?
N008 C00N C01Y C02N 5.1(4) . . . . ?
N008 C012 C02G C022 -1.6(5) . . . . ?
N008 C012 C02G C032 121.7(3) . . . . ?
N008 C012 C02G C03D -122.3(3) . . . . ?
N009 C00F C00G Gd02 113.3(3) . . . . ?
N009 C00F C00G C00K 176.6(3) . . . . ?
N009 C00F C00G C01C -2.3(4) . . . . ?
N009 C00F C00U Gd02 -113.9(3) . . . . ?
N009 C00F C00U C01B -176.5(3) . . . . ?
N009 C00F C00U C02X 2.3(4) . . . . ?
N009 C012 C02G C022 175.6(3) . . . . ?
N009 C012 C02G C032 -61.1(3) . . . . ?
N009 C012 C02G C03D 54.9(4) . . . . ?
N00A C00D C00H Gd04 -113.6(2) . . . . ?
N00A C00D C00H C00Z -176.2(3) . . . . ?
N00A C00D C00H C023 5.4(4) . . . . ?
N00A C00D C00P Gd04 114.2(2) . . . . ?
N00A C00D C00P C00W 176.6(3) . . . . ?
N00A C00D C00P C02I -6.7(4) . . . . ?
N00A C00S C01S C029 -57.6(3) . . . . ?
N00A C00S C01S C02B -178.9(3) . . . . ?
N00A C00S C01S C02O 59.1(3) . . . . ?
N00B C013 C01V C02Q -9.8(5) . . . . ?
N00B C013 C01V C03M 171.0(3) . . . . ?
N00B C013 C028 C02T 10.0(5) . . . . ?
N00B C013 C028 C03P -172.3(3) . . . . ?
N00B C01O C02D C02U -124.4(3) . . . . ?
N00B C01O C02D C034 -1.2(5) . . . . ?
N00B C01O C02D C038 119.9(3) . . . . ?
N00C C019 C01Z Gd01 114.3(3) . . . . ?
N00C C019 C01Z C025 177.0(3) . . . . ?
N00C C019 C01Z C03N -3.9(5) . . . . ?
N00C C01O C02D C02U 58.1(3) . . . . ?
N00C C01O C02D C034 -178.7(3) . . . . ?
N00C C01O C02D C038 -57.6(3) . . . . ?
C00D N00A C00S N006 -0.7(4) . . . . ?
C00D N00A C00S C01S 179.7(2) . . . . ?
C00D C00H C00Z Gd04 62.5(2) . . . . ?
C00D C00H C00Z C01L -0.6(4) . . . . ?
C00D C00H C023 C02S -158.9(3) . . . . ?
C00D C00H C023 C02Y 78.0(3) . . . . ?
C00D C00P C00W Gd04 -61.5(2) . . . . ?
C00D C00P C00W C01L -0.1(5) . . . . ?
C00D C00P C02I C02Z 154.3(3) . . . . ?
C00D C00P C02I C03C -81.6(3) . . . . ?
C00E N005 C00L N007 -176.9(3) . . . . ?
C00E N005 C00L C01F 6.7(5) . . . . ?
C00E C00I C01Q C02E -86.2(4) . . . . ?
C00E C00I C01Q C03E 148.7(3) . . . . ?
C00E C00I C01T C02K -2.5(5) . . . . ?
C00E C00Q C01N C02K -1.1(5) . . . . ?
C00E C00Q C021 C01P -99.8(3) . . . . ?
C00E C00Q C021 C03J 135.6(3) . . . . ?
C00F N009 C012 N008 2.2(4) . . . . ?
C00F N009 C012 C02G -175.2(3) . . . . ?
C00F C00G C00K Gd02 -63.3(2) . . . . ?
C00F C00G C00K C011 0.4(5) . . . . ?
C00F C00G C01C C02V 160.3(3) . . . . ?
C00F C00G C01C C03B -74.6(4) . . . . ?
C00F C00U C01B Gd02 61.7(2) . . . . ?
C00F C00U C01B C011 -0.6(5) . . . . ?
C00F C00U C02X C036 71.4(4) . . . . ?
C00F C00U C02X C03Q -163.1(3) . . . . ?
C00G C00F C00U Gd02 65.3(3) . . . . ?
C00G C00F C00U C01B 2.8(4) . . . . ?
C00G C00F C00U C02X -178.4(3) . . . . ?
C00G C00K C011 Gd02 -63.9(3) . . . . ?
C00G C00K C011 C01B 1.7(5) . . . . ?
C00H C00D C00P Gd04 -66.3(2) . . . . ?
C00H C00D C00P C00W -3.9(4) . . . . ?
C00H C00D C00P C02I 172.8(3) . . . . ?
C00H C00Z C01L Gd04 64.0(3) . . . . ?
C00H C00Z C01L C00W -3.3(5) . . . . ?
C00I C00E C00Q C01N -0.9(4) . . . . ?
C00I C00E C00Q C021 179.0(3) . . . . ?
C00I C01T C02K C01N 0.6(5) . . . . ?
C00J C00T C00X Gd01 -54.4(3) . . . . ?
C00J C00T C00X Gd03 62.5(3) . . . . ?
C00J C00T C00X C00O -3.1(5) . . . . ?
C00K C00G C01C C02V -18.6(4) . . . . ?
C00K C00G C01C C03B 106.5(4) . . . . ?
C00K C011 C01B Gd02 -64.7(3) . . . . ?
C00K C011 C01B C00U -1.6(5) . . . . ?
C00L N005 C00E C00I 98.4(3) . . . . ?
C00L N005 C00E C00Q -90.3(4) . . . . ?
C00L N007 C010 Gd03 -0.8(3) . . . . ?
C00L N007 C010 C015 -90.6(3) . . . . ?
C00L N007 C010 C01A 88.7(3) . . . . ?
C00M C00O C00X Gd01 64.1(3) . . . . ?
C00M C00O C00X Gd03 -52.8(3) . . . . ?
C00M C00O C00X C00T 11.3(4) . . . . ?
C00N N008 C012 N009 174.9(3) . . . . ?
C00N N008 C012 C02G -8.1(5) . . . . ?
C00N C01J C02A C03G 152.9(3) . . . . ?
C00N C01J C02A C03I -83.3(4) . . . . ?
C00N C01J C02L C02M -0.2(5) . . . . ?
C00N C01Y C02J C02M 1.4(5) . . . . ?
C00N C01Y C02N C033 -100.8(3) . . . . ?
C00N C01Y C02N C03L 134.7(3) . . . . ?
C00O C00M C014 Gd01 -58.8(3) . . . . ?
C00O C00M C014 Gd03 59.4(3) . . . . ?
C00O C00M C014 C00J -8.7(4) . . . . ?
C00P C00D C00H Gd04 66.9(2) . . . . ?
C00P C00D C00H C00Z 4.3(4) . . . . ?
C00P C00D C00H C023 -174.1(3) . . . . ?
C00P C00W C01L Gd04 -62.8(3) . . . . ?
C00P C00W C01L C00Z 3.7(5) . . . . ?
C00Q C00E C00I C01Q -174.8(3) . . . . ?
C00Q C00E C00I C01T 2.7(4) . . . . ?
C00Q C01N C02K C01T 1.3(5) . . . . ?
C00R C00V C01K Gd02 59.0(3) . . . . ?
C00R C00V C01K Gd04 -60.6(3) . . . . ?
C00R C00V C01K C018 8.3(4) . . . . ?
C00R C01G C024 Gd02 -50.2(3) . . . . ?
C00R C01G C024 Gd04 66.2(3) . . . . ?
C00R C01G C024 C018 5.0(5) . . . . ?
C00S N006 C01D C020 89.3(4) . . . . ?
C00S N006 C01D C026 -96.4(4) . . . . ?
C00S N00A C00D Gd04 4.0(3) . . . . ?
C00S N00A C00D C00H 93.3(3) . . . . ?
C00S N00A C00D C00P -87.2(3) . . . . ?
C00T C00J C014 Gd01 67.9(3) . . . . ?
C00T C00J C014 Gd03 -48.9(3) . . . . ?
C00T C00J C014 C00M 16.8(4) . . . . ?
C00U C00F C00G Gd02 -66.0(3) . . . . ?
C00U C00F C00G C00K -2.6(4) . . . . ?
C00U C00F C00G C01C 178.4(3) . . . . ?
C00V C00R C01G Gd02 -64.6(2) . . . . ?
C00V C00R C01G Gd04 51.0(3) . . . . ?
C00V C00R C01G C024 -13.0(4) . . . . ?
C00W C00P C02I C02Z -29.1(4) . . . . ?
C00W C00P C02I C03C 95.0(3) . . . . ?
C00Y C017 C01H Gd01 63.0(3) . . . . ?
C00Y C017 C01H C025 -2.3(5) . . . . ?
C00Y C019 C01Z Gd01 -66.2(3) . . . . ?
C00Y C019 C01Z C025 -3.6(5) . . . . ?
C00Y C019 C01Z C03N 175.5(3) . . . . ?
C00Z C00H C023 C02S 22.8(4) . . . . ?
C00Z C00H C023 C02Y -100.3(3) . . . . ?
C010 N007 C00L N005 -1.6(4) . . . . ?
C010 N007 C00L C01F 175.4(2) . . . . ?
C010 C015 C01M C01X -74.5(4) . . . . ?
C010 C015 C01M C039 161.6(3) . . . . ?
C010 C015 C01R Gd03 -62.6(2) . . . . ?
C010 C015 C01R C01E 0.4(4) . . . . ?
C010 C01A C01I C02C -154.2(3) . . . . ?
C010 C01A C01I C02R 81.3(3) . . . . ?
C012 N008 C00N C01J 111.9(3) . . . . ?
C012 N008 C00N C01Y -76.2(4) . . . . ?
C012 N009 C00F Gd02 -4.3(3) . . . . ?
C012 N009 C00F C00G -93.3(3) . . . . ?
C012 N009 C00F C00U 86.0(3) . . . . ?
C013 N00B C01O N00C -177.7(3) . . . . ?
C013 N00B C01O C02D 5.0(5) . . . . ?
C013 C01V C02Q C03F 97.2(4) . . . . ?
C013 C01V C02Q C03K -138.8(3) . . . . ?
C013 C01V C03M C03R 1.0(5) . . . . ?
C013 C028 C02T C03S 95.6(4) . . . . ?
C013 C028 C02T C03U -139.9(4) . . . . ?
C013 C028 C03P C03R 1.3(5) . . . . ?
C014 C00J C00T Gd01 -68.7(3) . . . . ?
C014 C00J C00T Gd03 48.3(3) . . . . ?
C014 C00J C00T C00X -11.2(4) . . . . ?
C014 C00M C00O Gd01 60.9(3) . . . . ?
C014 C00M C00O Gd03 -57.2(3) . . . . ?
C014 C00M C00O C00X -5.4(4) . . . . ?
C015 C010 C01A Gd03 65.8(2) . . . . ?
C015 C010 C01A C016 1.6(4) . . . . ?
C015 C010 C01A C01I -177.3(3) . . . . ?
C016 C01A C01I C02C 27.0(4) . . . . ?
C016 C01A C01I C02R -97.5(3) . . . . ?
C016 C01E C01R Gd03 64.4(3) . . . . ?
C016 C01E C01R C015 1.5(5) . . . . ?
C017 C00Y C019 Gd01 -63.9(3) . . . . ?
C017 C00Y C019 N00C -177.4(3) . . . . ?
C017 C00Y C019 C01Z 3.2(4) . . . . ?
C017 C00Y C01U C035 22.2(4) . . . . ?
C017 C00Y C01U C037 -101.1(4) . . . . ?
C017 C01H C025 Gd01 64.5(3) . . . . ?
C017 C01H C025 C01Z 1.9(5) . . . . ?
C019 N00C C01O N00B -2.4(4) . . . . ?
C019 N00C C01O C02D 175.4(3) . . . . ?
C019 C00Y C017 Gd01 63.1(2) . . . . ?
C019 C00Y C017 C01H -0.3(5) . . . . ?
C019 C00Y C01U C035 -159.3(3) . . . . ?
C019 C00Y C01U C037 77.4(4) . . . . ?
C019 C01Z C025 Gd01 -61.0(3) . . . . ?
C019 C01Z C025 C01H 1.0(5) . . . . ?
C019 C01Z C03N C03V -75.6(4) . . . . ?
C019 C01Z C03N C03W 160.1(4) . . . . ?
C01A C010 C015 Gd03 -65.6(2) . . . . ?
C01A C010 C015 C01M 177.9(3) . . . . ?
C01A C010 C015 C01R -1.9(4) . . . . ?
C01A C016 C01E Gd03 62.7(3) . . . . ?
C01A C016 C01E C01R -1.8(5) . . . . ?
C01B C00U C02X C036 -109.8(4) . . . . ?
C01B C00U C02X C03Q 15.7(5) . . . . ?
C01C C00G C00K Gd02 115.6(3) . . . . ?
C01C C00G C00K C011 179.3(3) . . . . ?
C01D N006 C00S N00A 178.8(3) . . . . ?
C01D N006 C00S C01S -1.7(5) . . . . ?
C01D C020 C027 C03H 103.1(4) . . . . ?
C01D C020 C027 C03O -133.4(3) . . . . ?
C01D C020 C031 C02W -0.2(5) . . . . ?
C01D C026 C02H C02W -0.1(5) . . . . ?
C01D C026 C03A C030 -126.5(3) . . . . ?
C01D C026 C03A C03T 111.9(4) . . . . ?
C01E C016 C01A Gd03 -62.9(3) . . . . ?
C01E C016 C01A C010 0.3(5) . . . . ?
C01E C016 C01A C01I 179.1(3) . . . . ?
C01G C00R C00V Gd02 67.5(3) . . . . ?
C01G C00R C00V Gd04 -50.7(3) . . . . ?
C01G C00R C00V C01K 6.5(5) . . . . ?
C01J C00N C01Y C02J -2.0(5) . . . . ?
C01J C00N C01Y C02N 176.8(3) . . . . ?
C01J C02L C02M C02J -0.4(5) . . . . ?
C01K C018 C024 Gd02 68.3(2) . . . . ?
C01K C018 C024 Gd04 -49.5(2) . . . . ?
C01K C018 C024 C01G 9.9(4) . . . . ?
C01M C015 C01R Gd03 117.5(3) . . . . ?
C01M C015 C01R C01E -179.5(3) . . . . ?
C01N C00Q C021 C01P 80.1(4) . . . . ?
C01N C00Q C021 C03J -44.5(4) . . . . ?
C01O N00B C013 C01V 80.1(4) . . . . ?
C01O N00B C013 C028 -108.5(3) . . . . ?
C01O N00C C019 Gd01 4.4(3) . . . . ?
C01O N00C C019 C00Y 94.1(4) . . . . ?
C01O N00C C019 C01Z -86.5(4) . . . . ?
C01Q C00I C01T C02K 174.9(3) . . . . ?
C01R C015 C01M C01X 105.3(3) . . . . ?
C01R C015 C01M C039 -18.5(4) . . . . ?
C01T C00I C01Q C02E 96.4(3) . . . . ?
C01T C00I C01Q C03E -28.7(4) . . . . ?
C01U C00Y C017 Gd01 -118.4(3) . . . . ?
C01U C00Y C017 C01H 178.2(3) . . . . ?
C01U C00Y C019 Gd01 117.6(3) . . . . ?
C01U C00Y C019 N00C 4.1(4) . . . . ?
C01U C00Y C019 C01Z -175.3(3) . . . . ?
C01V C013 C028 C02T -178.4(3) . . . . ?
C01V C013 C028 C03P -0.8(5) . . . . ?
C01V C03M C03R C03P -0.6(6) . . . . ?
C01Y C00N C01J C02A -179.1(3) . . . . ?
C01Y C00N C01J C02L 1.5(4) . . . . ?
C01Y C02J C02M C02L -0.2(5) . . . . ?
C020 C01D C026 C02H 0.3(5) . . . . ?
C020 C01D C026 C03A -176.7(3) . . . . ?
C021 C00Q C01N C02K 179.0(3) . . . . ?
C023 C00H C00Z Gd04 -119.1(3) . . . . ?
C023 C00H C00Z C01L 177.7(3) . . . . ?
C024 C018 C01K Gd02 -67.8(3) . . . . ?
C024 C018 C01K Gd04 50.8(3) . . . . ?
C024 C018 C01K C00V -16.2(4) . . . . ?
C025 C01Z C03N C03V 103.5(4) . . . . ?
C025 C01Z C03N C03W -20.9(6) . . . . ?
C026 C01D C020 C027 177.1(3) . . . . ?
C026 C01D C020 C031 -0.2(5) . . . . ?
C026 C02H C02W C031 -0.2(5) . . . . ?
C027 C020 C031 C02W -177.5(3) . . . . ?
C028 C013 C01V C02Q 178.9(3) . . . . ?
C028 C013 C01V C03M -0.3(5) . . . . ?
C028 C03P C03R C03M -0.6(6) . . . . ?
C02A C01J C02L C02M -179.7(3) . . . . ?
C02H C026 C03A C030 56.5(4) . . . . ?
C02H C026 C03A C03T -65.1(4) . . . . ?
C02H C02W C031 C020 0.4(6) . . . . ?
C02I C00P C00W Gd04 121.9(3) . . . . ?
C02I C00P C00W C01L -176.7(3) . . . . ?
C02J C01Y C02N C033 78.1(4) . . . . ?
C02J C01Y C02N C03L -46.5(4) . . . . ?
C02L C01J C02A C03G -27.7(4) . . . . ?
C02L C01J C02A C03I 96.1(4) . . . . ?
C02N C01Y C02J C02M -177.5(3) . . . . ?
C02Q C01V C03M C03R -178.2(3) . . . . ?
C02T C028 C03P C03R 179.0(3) . . . . ?
C02X C00U C01B Gd02 -117.1(3) . . . . ?
C02X C00U C01B C011 -179.4(3) . . . . ?
C031 C020 C027 C03H -79.7(4) . . . . ?
C031 C020 C027 C03O 43.8(4) . . . . ?
C03A C026 C02H C02W 177.0(3) . . . . ?
C03M C01V C02Q C03F -83.7(4) . . . . ?
C03M C01V C02Q C03K 40.4(4) . . . . ?
C03N C01Z C025 Gd01 120.0(3) . . . . ?
C03N C01Z C025 C01H -178.1(3) . . . . ?
C03P C028 C02T C03S -82.0(4) . . . . ?
C03P C028 C02T C03U 42.5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

