# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Gd2bpytz
_database_code_depnum_ccdc_archive 'CCDC 2158048'
loop_
_audit_author_name
_audit_author_address
'Alexandros A. Kitos'
;University of Ottawa
Canada
;
_audit_update_record             
;
2022-03-12 deposited with the CCDC.	2023-06-16 downloaded from the CCDC.
;
#=============================================================
# CHEMICAL DATA

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H74 Gd2 N8, C24 H20 B'
_chemical_formula_sum            'C76 H94 B Gd2 N8'
_chemical_formula_weight         1444.90

#=============================================================
# CRYSTAL DATA

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'
B B 0.0013 0.0007 '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'

_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                   33.784(3)
_cell_length_b                   17.6753(13)
_cell_length_c                   13.0356(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7784.0(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    9175
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      26.93

_exptl_crystal_description       block
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             2956
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    1.732
_shelx_estimated_absorpt_T_min   0.574
_shelx_estimated_absorpt_T_max   0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6471
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

#=============================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω and φ scans'
_diffrn_reflns_number            59706
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.300
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.963

#=============================================================
# REFINEMENT DATA 

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_reflns_number_total             14705
_reflns_number_gt                13093
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.842
_reflns_Friedel_fraction_max     0.923
_reflns_Friedel_fraction_full    0.925
_refine_special_details          
'Refined as a 2-component inversion twin.,Twin,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.38(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14705
_refine_ls_number_parameters     694
_refine_ls_number_restraints     271
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1628
_refine_ls_wR_factor_gt          0.1564
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0692P)²+49.2171P] where P=(Fo²+2Fc²)/3'
_refine_diff_density_max         3.487
_refine_diff_density_min         -2.306
_refine_diff_density_rms         0.144

#=============================================================
# GENERAL COMPUTING 

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

#=============================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
C1 C 0.3321(4) 0.2362(9) 0.5248(15) 0.046(4) Uani 1 1 d . . . . .
H1A H 0.317126 0.191279 0.506820 0.069 Uiso 1 1 calc R U . . .
H1B H 0.315555 0.280565 0.516415 0.069 Uiso 1 1 calc R U . . .
H1C H 0.340717 0.232578 0.595655 0.069 Uiso 1 1 calc R U . . .
C2 C 0.3678(4) 0.2425(7) 0.4557(11) 0.034(3) Uani 1 1 d . . . . .
C3 C 0.3693(5) 0.2536(9) 0.3505(14) 0.049(4) Uani 1 1 d . . . . .
H3 H 0.347709 0.256595 0.305220 0.059 Uiso 1 1 calc R U . . .
C4 C 0.4092(4) 0.2592(8) 0.3256(14) 0.046(3) Uani 1 1 d . . . . .
C5 C 0.4264(6) 0.2746(13) 0.2211(15) 0.072(6) Uani 1 1 d . . . . .
H5A H 0.440137 0.322756 0.221960 0.108 Uiso 1 1 calc R U . . .
H5B H 0.405282 0.276205 0.170757 0.108 Uiso 1 1 calc R U . . .
H5C H 0.444871 0.234656 0.203388 0.108 Uiso 1 1 calc R U . . .
C6 C 0.4704(4) 0.2517(7) 0.4363(10) 0.033(3) Uani 1 1 d . . . . .
C7 C 0.5431(4) 0.2555(7) 0.4847(11) 0.032(3) Uani 1 1 d . . . . .
C8 C 0.5888(6) 0.2735(15) 0.6971(13) 0.082(7) Uani 1 1 d . . . . .
H8A H 0.570572 0.231934 0.708573 0.123 Uiso 1 1 calc R U . . .
H8B H 0.574722 0.321091 0.702602 0.123 Uiso 1 1 calc R U . . .
H8C H 0.609691 0.271766 0.748199 0.123 Uiso 1 1 calc R U . . .
C9 C 0.6068(5) 0.2665(9) 0.5910(13) 0.048(4) Uani 1 1 d . . . . .
C10 C 0.6442(4) 0.2682(9) 0.5629(11) 0.043(3) Uani 1 1 d . U . . .
H10 H 0.665950 0.272295 0.607420 0.051 Uiso 1 1 calc R U . . .
C11 C 0.6461(4) 0.2629(9) 0.4598(12) 0.044(3) Uani 1 1 d . . . . .
C12 C 0.6803(5) 0.2666(13) 0.3923(19) 0.075(7) Uani 1 1 d . . . . .
H12A H 0.671798 0.259530 0.321813 0.112 Uiso 1 1 calc R U . . .
H12B H 0.698904 0.227162 0.410719 0.112 Uiso 1 1 calc R U . . .
H12C H 0.692902 0.315634 0.399188 0.112 Uiso 1 1 calc R U . . .
C13 C 0.44455(13) 0.0869(2) 0.6428(4) 0.052(4) Uani 1 1 d G U . . .
C14 C 0.46630(13) 0.1073(2) 0.7319(4) 0.056(4) Uani 1 1 d G U . . .
C15 C 0.43879(14) 0.1254(2) 0.8106(4) 0.064(5) Uani 1 1 d G U . . .
C16 C 0.40003(15) 0.1161(2) 0.7702(4) 0.057(4) Uani 1 1 d G U . . .
C17 C 0.40359(14) 0.0924(2) 0.6664(4) 0.047(3) Uani 1 1 d G U . . .
C18 C 0.46191(13) 0.06354(18) 0.5408(4) 0.084(6) Uani 1 1 d G U . . .
H18A H 0.490523 0.061314 0.546299 0.126 Uiso 1 1 calc R U . . .
H18B H 0.454572 0.100177 0.488785 0.126 Uiso 1 1 calc R U . . .
H18C H 0.451795 0.014115 0.521896 0.126 Uiso 1 1 calc R U . . .
C19 C 0.51085(13) 0.1095(2) 0.7412(4) 0.120(9) Uani 1 1 d G U . . .
H19A H 0.518826 0.156572 0.773367 0.180 Uiso 1 1 calc R U . . .
H19B H 0.522617 0.106007 0.673525 0.180 Uiso 1 1 calc R U . . .
H19C H 0.519703 0.067243 0.782822 0.180 Uiso 1 1 calc R U . . .
C20 C 0.44895(15) 0.1501(3) 0.9183(4) 0.112(9) Uani 1 1 d G U . . .
H20A H 0.425004 0.152268 0.959272 0.168 Uiso 1 1 calc R U . . .
H20B H 0.461144 0.199776 0.916339 0.168 Uiso 1 1 calc R U . . .
H20C H 0.467239 0.114159 0.948573 0.168 Uiso 1 1 calc R U . . .
C21 C 0.36176(16) 0.1293(3) 0.8274(4) 0.128(11) Uani 1 1 d G U . . .
H21A H 0.340604 0.138511 0.778660 0.192 Uiso 1 1 calc R U . . .
H21B H 0.364626 0.172799 0.872086 0.192 Uiso 1 1 calc R U . . .
H21C H 0.355490 0.084949 0.868119 0.192 Uiso 1 1 calc R U . . .
C22 C 0.36977(14) 0.0758(3) 0.5941(4) 0.112(9) Uani 1 1 d G U . . .
H22A H 0.344946 0.089463 0.626494 0.167 Uiso 1 1 calc R U . . .
H22B H 0.369557 0.022253 0.577584 0.167 Uiso 1 1 calc R U . . .
H22C H 0.373101 0.104933 0.531619 0.167 Uiso 1 1 calc R U . . .
C23 C 0.44705(11) 0.3880(2) 0.6718(3) 0.037(3) Uani 1 1 d G . . . .
C24 C 0.40499(12) 0.3863(2) 0.6635(4) 0.041(3) Uani 1 1 d G . . . .
C25 C 0.38951(13) 0.3566(2) 0.7569(4) 0.045(3) Uani 1 1 d G . . . .
C26 C 0.42201(13) 0.3400(2) 0.8230(4) 0.044(3) Uani 1 1 d G . . . .
C27 C 0.45757(12) 0.3594(2) 0.7703(3) 0.036(3) Uani 1 1 d G . . . .
C28 C 0.47557(11) 0.41546(18) 0.5902(3) 0.058(4) Uani 1 1 d G . . . .
H28A H 0.495508 0.377018 0.577873 0.087 Uiso 1 1 calc R U . . .
H28B H 0.488278 0.461638 0.613224 0.087 Uiso 1 1 calc R U . . .
H28C H 0.461188 0.425283 0.527164 0.087 Uiso 1 1 calc R U . . .
C29 C 0.38095(12) 0.4115(2) 0.5716(4) 0.077(6) Uani 1 1 d G . . . .
H29A H 0.383284 0.374260 0.517282 0.116 Uiso 1 1 calc R U . . .
H29B H 0.390790 0.459894 0.547365 0.116 Uiso 1 1 calc R U . . .
H29C H 0.353379 0.416608 0.591186 0.116 Uiso 1 1 calc R U . . .
C30 C 0.34613(14) 0.3447(3) 0.7817(4) 0.087(7) Uani 1 1 d G U . . .
H30A H 0.341731 0.292256 0.800261 0.131 Uiso 1 1 calc R U . . .
H30B H 0.330231 0.357299 0.722164 0.131 Uiso 1 1 calc R U . . .
H30C H 0.338664 0.377082 0.838647 0.131 Uiso 1 1 calc R U . . .
C31 C 0.41924(15) 0.3074(3) 0.9302(4) 0.122(12) Uani 1 1 d G . . . .
H31A H 0.445637 0.301550 0.958429 0.183 Uiso 1 1 calc R U . . .
H31B H 0.406300 0.258433 0.927537 0.183 Uiso 1 1 calc R U . . .
H31C H 0.404015 0.341302 0.973416 0.183 Uiso 1 1 calc R U . . .
C32 C 0.49924(12) 0.3511(3) 0.8118(3) 0.060(5) Uani 1 1 d G . . . .
H32A H 0.518013 0.353694 0.755651 0.090 Uiso 1 1 calc R U . . .
H32B H 0.501788 0.302686 0.846281 0.090 Uiso 1 1 calc R U . . .
H32C H 0.504582 0.391558 0.860141 0.090 Uiso 1 1 calc R U . . .
C33 C 0.57439(12) 0.10803(18) 0.2656(4) 0.058(3) Uani 1 1 d G U . . .
C34 C 0.55225(12) 0.12726(19) 0.1775(4) 0.054(3) Uani 1 1 d G U . . .
C35 C 0.57908(13) 0.1483(2) 0.0995(4) 0.050(3) Uani 1 1 d G U . . .
C36 C 0.61781(13) 0.1421(2) 0.1394(4) 0.059(3) Uani 1 1 d G U . . .
C37 C 0.61491(13) 0.1172(2) 0.2421(4) 0.060(3) Uani 1 1 d G U . . .
C38 C 0.55778(12) 0.08233(18) 0.3666(4) 0.077(5) Uani 1 1 d G U . . .
H38A H 0.573139 0.039924 0.391990 0.116 Uiso 1 1 calc R U . . .
H38B H 0.530457 0.066862 0.357420 0.116 Uiso 1 1 calc R U . . .
H38C H 0.559002 0.123589 0.415527 0.116 Uiso 1 1 calc R U . . .
C39 C 0.50796(12) 0.1256(2) 0.1683(4) 0.076(4) Uani 1 1 d G U . . .
H39A H 0.496269 0.125666 0.236309 0.114 Uiso 1 1 calc R U . . .
H39B H 0.499947 0.080213 0.132020 0.114 Uiso 1 1 calc R U . . .
H39C H 0.499057 0.169809 0.130807 0.114 Uiso 1 1 calc R U . . .
C40 C 0.56833(15) 0.1730(2) -0.0071(4) 0.061(4) Uani 1 1 d G U . . .
H40A H 0.554040 0.132686 -0.041378 0.091 Uiso 1 1 calc R U . . .
H40B H 0.592249 0.184549 -0.045192 0.091 Uiso 1 1 calc R U . . .
H40C H 0.551760 0.217760 -0.003639 0.091 Uiso 1 1 calc R U . . .
C41 C 0.65545(15) 0.1591(2) 0.0827(4) 0.083(5) Uani 1 1 d G U . . .
H41A H 0.657306 0.126651 0.022830 0.125 Uiso 1 1 calc R U . . .
H41B H 0.677904 0.149878 0.127348 0.125 Uiso 1 1 calc R U . . .
H41C H 0.655462 0.211611 0.061195 0.125 Uiso 1 1 calc R U . . .
C42 C 0.64893(13) 0.1030(3) 0.3136(4) 0.095(5) Uani 1 1 d G U . . .
H42A H 0.654311 0.148456 0.352946 0.142 Uiso 1 1 calc R U . . .
H42B H 0.672214 0.089399 0.274202 0.142 Uiso 1 1 calc R U . . .
H42C H 0.642235 0.062017 0.359938 0.142 Uiso 1 1 calc R U . . .
C43 C 0.60479(12) 0.4088(2) 0.2612(4) 0.042(3) Uani 1 1 d G . . . .
C44 C 0.56323(12) 0.40547(18) 0.2477(3) 0.040(3) Uani 1 1 d G . . . .
C45 C 0.55561(12) 0.3789(2) 0.1471(3) 0.036(3) Uani 1 1 d G U . . .
C46 C 0.59247(13) 0.3658(2) 0.0984(4) 0.041(3) Uani 1 1 d G U . . .
C47 C 0.62286(13) 0.3843(2) 0.1690(4) 0.053(4) Uani 1 1 d G . . . .
C48 C 0.62604(13) 0.4339(2) 0.3569(4) 0.087(7) Uani 1 1 d G . . . .
H48A H 0.623505 0.488274 0.364321 0.130 Uiso 1 1 calc R U . . .
H48B H 0.653819 0.420532 0.351811 0.130 Uiso 1 1 calc R U . . .
H48C H 0.614478 0.409042 0.416057 0.130 Uiso 1 1 calc R U . . .
C49 C 0.53254(11) 0.42648(18) 0.3264(3) 0.062(5) Uani 1 1 d G . . . .
H49A H 0.506833 0.408139 0.304518 0.093 Uiso 1 1 calc R U . . .
H49B H 0.531646 0.481071 0.333693 0.093 Uiso 1 1 calc R U . . .
H49C H 0.539364 0.403769 0.391824 0.093 Uiso 1 1 calc R U . . .
C50 C 0.51540(12) 0.3668(2) 0.1001(3) 0.056(4) Uani 1 1 d G . . . .
H50A H 0.514348 0.391249 0.033549 0.085 Uiso 1 1 calc R U . . .
H50B H 0.495295 0.388308 0.144505 0.085 Uiso 1 1 calc R U . . .
H50C H 0.510648 0.313003 0.092006 0.085 Uiso 1 1 calc R U . . .
C51 C 0.59831(15) 0.3373(2) -0.0093(4) 0.084(6) Uani 1 1 d G U . . .
H51A H 0.572725 0.328444 -0.040920 0.126 Uiso 1 1 calc R U . . .
H51B H 0.613198 0.290413 -0.007690 0.126 Uiso 1 1 calc R U . . .
H51C H 0.612758 0.374725 -0.048862 0.126 Uiso 1 1 calc R U . . .
C52 C 0.66669(14) 0.3788(3) 0.1493(4) 0.101(8) Uani 1 1 d G U . . .
H52A H 0.676009 0.425664 0.119133 0.152 Uiso 1 1 calc R U . . .
H52B H 0.671880 0.337229 0.102630 0.152 Uiso 1 1 calc R U . . .
H52C H 0.680400 0.369920 0.213595 0.152 Uiso 1 1 calc R U . . .
C53 C 0.6557(5) 0.5346(7) 0.7102(11) 0.044(3) Uani 1 1 d . . . . .
C54 C 0.6337(6) 0.5310(11) 0.8013(14) 0.068(5) Uani 1 1 d . . . . .
H54 H 0.646550 0.539344 0.864265 0.081 Uiso 1 1 calc R U . . .
C55 C 0.5937(6) 0.5157(11) 0.8007(18) 0.074(6) Uani 1 1 d . . . . .
H55 H 0.579575 0.513768 0.862817 0.089 Uiso 1 1 calc R U . . .
C56 C 0.5742(5) 0.5030(11) 0.7083(16) 0.065(5) Uani 1 1 d . . . . .
H56 H 0.546635 0.495858 0.706789 0.078 Uiso 1 1 calc R U . . .
C57 C 0.5955(6) 0.5012(13) 0.621(2) 0.086(7) Uani 1 1 d . . . . .
H57 H 0.582746 0.490283 0.558486 0.103 Uiso 1 1 calc R U . . .
C58 C 0.6367(5) 0.5155(12) 0.6218(15) 0.070(5) Uani 1 1 d . . . . .
H58 H 0.651152 0.511824 0.560372 0.084 Uiso 1 1 calc R U . . .
C59 C 0.7259(4) 0.5141(8) 0.6126(12) 0.049(4) Uani 1 1 d D U . . .
C60 C 0.7251(6) 0.4364(9) 0.6115(16) 0.075(5) Uani 1 1 d D U . . .
H60 H 0.710955 0.410810 0.662952 0.090 Uiso 1 1 calc R U . . .
C61 C 0.7442(5) 0.3952(11) 0.5376(13) 0.064(5) Uani 1 1 d D U . . .
H61 H 0.743893 0.342085 0.540934 0.076 Uiso 1 1 calc R U . . .
C62 C 0.7634(7) 0.4299(11) 0.4601(19) 0.086(6) Uani 1 1 d D U . . .
H62 H 0.776728 0.400897 0.410473 0.103 Uiso 1 1 calc R U . . .
C63 C 0.7636(8) 0.5071(11) 0.454(2) 0.097(7) Uani 1 1 d D U . . .
H63 H 0.774172 0.532167 0.396209 0.117 Uiso 1 1 calc R U . . .
C64 C 0.7475(6) 0.5466(13) 0.5345(14) 0.078(6) Uani 1 1 d D U . . .
H64 H 0.751588 0.599145 0.536651 0.094 Uiso 1 1 calc R U . . .
C65 C 0.7252(4) 0.5469(10) 0.8195(13) 0.054(4) Uani 1 1 d . . . . .
C66 C 0.7555(5) 0.4942(11) 0.8346(16) 0.065(5) Uani 1 1 d . . . . .
H66 H 0.765304 0.466371 0.778640 0.078 Uiso 1 1 calc R U . . .
C67 C 0.7711(6) 0.4826(13) 0.9316(16) 0.081(6) Uani 1 1 d . . . . .
H67 H 0.790401 0.444850 0.940464 0.097 Uiso 1 1 calc R U . . .
C68 C 0.7597(6) 0.5236(14) 1.0140(16) 0.080(7) Uani 1 1 d . . . . .
H68 H 0.769875 0.512943 1.079545 0.097 Uiso 1 1 calc R U . . .
C69 C 0.7334(6) 0.5802(14) 1.0002(17) 0.088(7) Uani 1 1 d . . . . .
H69 H 0.727144 0.612715 1.054873 0.106 Uiso 1 1 calc R U . . .
C70 C 0.7158(5) 0.5901(13) 0.9058(15) 0.072(6) Uani 1 1 d . . . . .
H70 H 0.696436 0.627953 0.899127 0.086 Uiso 1 1 calc R U . . .
C71 C 0.7037(3) 0.6543(8) 0.6792(13) 0.048(3) Uani 1 1 d D U . . .
C72 C 0.7332(4) 0.7014(8) 0.7197(16) 0.068(5) Uani 1 1 d D U . . .
H72 H 0.753170 0.679303 0.760064 0.082 Uiso 1 1 calc R U . . .
C73 C 0.7346(6) 0.7783(9) 0.7033(17) 0.081(6) Uani 1 1 d D U . . .
H73 H 0.752766 0.808547 0.739219 0.097 Uiso 1 1 calc R U . . .
C74 C 0.7082(6) 0.8110(11) 0.6319(15) 0.080(5) Uani 1 1 d D U . . .
H74 H 0.710379 0.862302 0.613591 0.096 Uiso 1 1 calc R U . . .
C75 C 0.6794(6) 0.7658(9) 0.5901(14) 0.063(4) Uani 1 1 d D U . . .
H75 H 0.660632 0.787040 0.545504 0.075 Uiso 1 1 calc R U . . .
C76 C 0.6777(5) 0.6893(9) 0.6127(13) 0.060(4) Uani 1 1 d D U . . .
H76 H 0.657879 0.659934 0.581437 0.072 Uiso 1 1 calc R U . . .
B1 B 0.7028(4) 0.5620(10) 0.7052(13) 0.041(4) Uani 1 1 d . . . . .
Gd1 Gd 0.43057(2) 0.23807(3) 0.67042(5) 0.03285(17) Uani 1 1 d . . . . .
Gd2 Gd 0.58378(2) 0.25853(3) 0.24608(5) 0.03224(17) Uani 1 1 d . . . . .
N1 N 0.4040(4) 0.2416(6) 0.4975(11) 0.040(3) Uani 1 1 d . . . . .
N2 N 0.4285(3) 0.2491(6) 0.4149(11) 0.032(3) Uani 1 1 d . . . . .
N3 N 0.4793(3) 0.2462(5) 0.5360(9) 0.029(2) Uani 1 1 d . . . . .
N4 N 0.5194(3) 0.2496(6) 0.5596(9) 0.035(3) Uani 1 1 d . . . . .
N5 N 0.5344(3) 0.2573(6) 0.3821(8) 0.028(2) Uani 1 1 d . . . . .
N6 N 0.4947(3) 0.2559(6) 0.3558(10) 0.032(3) Uani 1 1 d . . . . .
N7 N 0.5852(3) 0.2599(7) 0.5041(10) 0.036(3) Uani 1 1 d . . . . .
N8 N 0.6106(3) 0.2598(6) 0.4202(9) 0.036(3) Uani 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
C1 C2 1.510(19) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 N1 1.338(19) . ?
C2 C3 1.39(2) . ?
C3 C4 1.39(2) . ?
C3 H3 0.9400 . ?
C4 N2 1.35(2) . ?
C4 C5 1.51(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 N6 1.336(18) . ?
C6 N3 1.338(18) . ?
C6 N2 1.443(19) . ?
C7 N4 1.27(2) . ?
C7 N5 1.370(18) . ?
C7 N7 1.447(16) . ?
C8 C9 1.52(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 C10 1.32(2) . ?
C9 N7 1.35(2) . ?
C10 C11 1.35(2) . ?
C10 H10 0.9400 . ?
C11 N8 1.306(18) . ?
C11 C12 1.45(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 C14 1.4209 . ?
C13 C17 1.4209 . ?
C13 C18 1.5104 . ?
C13 Gd1 2.737(4) . ?
C14 C15 1.4209 . ?
C14 C19 1.5104 . ?
C14 Gd1 2.727(4) . ?
C15 C16 1.4209 . ?
C15 C20 1.5104 . ?
C15 Gd1 2.717(4) . ?
C16 C17 1.4209 . ?
C16 C21 1.5104 . ?
C16 Gd1 2.720(4) . ?
C17 C22 1.5104 . ?
C17 Gd1 2.733(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 C27 1.4255 . ?
C23 C24 1.4255 . ?
C23 C28 1.5152 . ?
C23 Gd1 2.708(3) . ?
C24 C25 1.4254 . ?
C24 C29 1.5153 . ?
C24 Gd1 2.760(4) . ?
C25 C26 1.4254 . ?
C25 C30 1.5152 . ?
C25 Gd1 2.754(4) . ?
C26 C27 1.4255 . ?
C26 C31 1.5153 . ?
C26 Gd1 2.698(4) . ?
C27 C32 1.5152 . ?
C27 Gd1 2.669(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 C37 1.4122 . ?
C33 C34 1.4122 . ?
C33 C38 1.5012 . ?
C33 Gd2 2.691(3) . ?
C34 C35 1.4122 . ?
C34 C39 1.5012 . ?
C34 Gd2 2.705(4) . ?
C35 C36 1.4122 . ?
C35 C40 1.5012 . ?
C35 Gd2 2.733(4) . ?
C36 C37 1.4122 . ?
C36 C41 1.5012 . ?
C36 Gd2 2.736(4) . ?
C37 C42 1.5012 . ?
C37 Gd2 2.710(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C43 C44 1.4163 . ?
C43 C47 1.4164 . ?
C43 C48 1.5056 . ?
C43 Gd2 2.756(4) . ?
C44 C45 1.4163 . ?
C44 C49 1.5056 . ?
C44 Gd2 2.688(3) . ?
C45 C46 1.4163 . ?
C45 C50 1.5056 . ?
C45 Gd2 2.665(4) . ?
C46 C47 1.4164 . ?
C46 C51 1.5056 . ?
C46 Gd2 2.718(4) . ?
C47 C52 1.5056 . ?
C47 Gd2 2.774(4) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 H51C 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C53 C58 1.36(2) . ?
C53 C54 1.40(2) . ?
C53 B1 1.66(2) . ?
C54 C55 1.38(3) . ?
C54 H54 0.9400 . ?
C55 C56 1.39(3) . ?
C55 H55 0.9400 . ?
C56 C57 1.35(3) . ?
C56 H56 0.9400 . ?
C57 C58 1.42(3) . ?
C57 H57 0.9400 . ?
C58 H58 0.9400 . ?
C59 C60 1.374(17) . ?
C59 C64 1.377(17) . ?
C59 B1 1.67(2) . ?
C60 C61 1.369(17) . ?
C60 H60 0.9400 . ?
C61 C62 1.348(18) . ?
C61 H61 0.9400 . ?
C62 C63 1.368(18) . ?
C62 H62 0.9400 . ?
C63 C64 1.376(18) . ?
C63 H63 0.9400 . ?
C64 H64 0.9400 . ?
C65 C70 1.40(2) . ?
C65 C66 1.40(2) . ?
C65 B1 1.69(2) . ?
C66 C67 1.39(3) . ?
C66 H66 0.9400 . ?
C67 C68 1.35(3) . ?
C67 H67 0.9400 . ?
C68 C69 1.35(3) . ?
C68 H68 0.9400 . ?
C69 C70 1.38(3) . ?
C69 H69 0.9400 . ?
C70 H70 0.9400 . ?
C71 C76 1.381(15) . ?
C71 C72 1.402(15) . ?
C71 B1 1.67(2) . ?
C72 C73 1.376(17) . ?
C72 H72 0.9400 . ?
C73 C74 1.411(17) . ?
C73 H73 0.9400 . ?
C74 C75 1.372(17) . ?
C74 H74 0.9400 . ?
C75 C76 1.385(16) . ?
C75 H75 0.9400 . ?
C76 H76 0.9400 . ?
Gd1 N3 2.409(12) . ?
Gd1 N1 2.427(14) . ?
Gd2 N5 2.435(11) . ?
Gd2 N8 2.444(12) . ?
N1 N2 1.364(18) . ?
N3 N4 1.390(16) . ?
N5 N6 1.384(15) . ?
N7 N8 1.389(17) . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 111.8(14) . . ?
N1 C2 C1 119.1(14) . . ?
C3 C2 C1 129.0(14) . . ?
C2 C3 C4 106.1(15) . . ?
C2 C3 H3 127.0 . . ?
C4 C3 H3 127.0 . . ?
N2 C4 C3 104.9(15) . . ?
N2 C4 C5 128.2(13) . . ?
C3 C4 C5 126.8(16) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N6 C6 N3 128.9(13) . . ?
N6 C6 N2 116.9(12) . . ?
N3 C6 N2 114.1(13) . . ?
N4 C7 N5 128.1(12) . . ?
N4 C7 N7 119.4(12) . . ?
N5 C7 N7 112.5(12) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N7 106.6(14) . . ?
C10 C9 C8 129.5(15) . . ?
N7 C9 C8 123.9(14) . . ?
C9 C10 C11 108.8(13) . . ?
C9 C10 H10 125.6 . . ?
C11 C10 H10 125.6 . . ?
N8 C11 C10 110.6(13) . . ?
N8 C11 C12 119.4(16) . . ?
C10 C11 C12 129.7(14) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C17 108.0 . . ?
C14 C13 C18 126.0 . . ?
C17 C13 C18 126.0 . . ?
C14 C13 Gd1 74.55(9) . . ?
C17 C13 Gd1 74.78(7) . . ?
C18 C13 Gd1 116.74(9) . . ?
C13 C14 C15 108.0 . . ?
C13 C14 C19 126.0 . . ?
C15 C14 C19 126.0 . . ?
C13 C14 Gd1 75.31(8) . . ?
C15 C14 Gd1 74.47(8) . . ?
C19 C14 Gd1 116.33(7) . . ?
C14 C15 C16 108.0 . . ?
C14 C15 C20 126.0 . . ?
C16 C15 C20 126.0 . . ?
C14 C15 Gd1 75.27(8) . . ?
C16 C15 Gd1 74.98(8) . . ?
C20 C15 Gd1 115.89(8) . . ?
C17 C16 C15 108.0 . . ?
C17 C16 C21 126.0 . . ?
C15 C16 C21 126.0 . . ?
C17 C16 Gd1 75.38(9) . . ?
C15 C16 Gd1 74.72(8) . . ?
C21 C16 Gd1 116.04(8) . . ?
C13 C17 C16 108.0 . . ?
C13 C17 C22 126.0 . . ?
C16 C17 C22 126.0 . . ?
C13 C17 Gd1 75.11(8) . . ?
C16 C17 Gd1 74.41(9) . . ?
C22 C17 Gd1 116.56(9) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C27 C23 C24 108.0 . . ?
C27 C23 C28 126.0 . . ?
C24 C23 C28 126.0 . . ?
C27 C23 Gd1 73.14(9) . . ?
C24 C23 Gd1 76.90(8) . . ?
C28 C23 Gd1 116.07(8) . . ?
C25 C24 C23 108.0 . . ?
C25 C24 C29 126.0 . . ?
C23 C24 C29 126.0 . . ?
C25 C24 Gd1 74.79(8) . . ?
C23 C24 Gd1 72.89(7) . . ?
C29 C24 Gd1 118.26(9) . . ?
C24 C25 C26 108.0 . . ?
C24 C25 C30 126.0 . . ?
C26 C25 C30 126.0 . . ?
C24 C25 Gd1 75.24(8) . . ?
C26 C25 Gd1 72.70(9) . . ?
C30 C25 Gd1 118.01(7) . . ?
C25 C26 C27 108.0 . . ?
C25 C26 C31 126.0 . . ?
C27 C26 C31 126.0 . . ?
C25 C26 Gd1 77.01(8) . . ?
C27 C26 Gd1 73.48(7) . . ?
C31 C26 Gd1 115.66(8) . . ?
C23 C27 C26 108.0 . . ?
C23 C27 C32 126.0 . . ?
C26 C27 C32 126.0 . . ?
C23 C27 Gd1 76.13(9) . . ?
C26 C27 Gd1 75.72(8) . . ?
C32 C27 Gd1 114.44(8) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C37 C33 C34 108.0 . . ?
C37 C33 C38 126.0 . . ?
C34 C33 C38 126.0 . . ?
C37 C33 Gd2 75.60(7) . . ?
C34 C33 Gd2 75.38(9) . . ?
C38 C33 Gd2 115.23(9) . . ?
C35 C34 C33 108.0 . . ?
C35 C34 C39 126.0 . . ?
C33 C34 C39 126.0 . . ?
C35 C34 Gd2 76.04(9) . . ?
C33 C34 Gd2 74.28(9) . . ?
C39 C34 Gd2 115.83(7) . . ?
C34 C35 C36 108.0 . . ?
C34 C35 C40 126.0 . . ?
C36 C35 C40 126.0 . . ?
C34 C35 Gd2 73.86(8) . . ?
C36 C35 Gd2 75.16(7) . . ?
C40 C35 Gd2 117.02(8) . . ?
C37 C36 C35 108.0 . . ?
C37 C36 C41 126.0 . . ?
C35 C36 C41 126.0 . . ?
C37 C36 Gd2 73.97(9) . . ?
C35 C36 Gd2 74.91(8) . . ?
C41 C36 Gd2 117.16(7) . . ?
C33 C37 C36 108.0 . . ?
C33 C37 C42 126.0 . . ?
C36 C37 C42 126.0 . . ?
C33 C37 Gd2 74.09(7) . . ?
C36 C37 Gd2 75.98(9) . . ?
C42 C37 Gd2 116.06(9) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C47 108.0 . . ?
C44 C43 C48 126.0 . . ?
C47 C43 C48 126.0 . . ?
C44 C43 Gd2 72.31(7) . . ?
C47 C43 Gd2 75.86(8) . . ?
C48 C43 Gd2 117.80(9) . . ?
C43 C44 C45 108.0 . . ?
C43 C44 C49 126.0 . . ?
C45 C44 C49 126.0 . . ?
C43 C44 Gd2 77.57(8) . . ?
C45 C44 Gd2 73.73(9) . . ?
C49 C44 Gd2 114.93(8) . . ?
C46 C45 C44 108.0 . . ?
C46 C45 C50 126.0 . . ?
C44 C45 C50 126.0 . . ?
C46 C45 Gd2 76.84(8) . . ?
C44 C45 Gd2 75.59(9) . . ?
C50 C45 Gd2 113.92(8) . . ?
C45 C46 C47 108.0 . . ?
C45 C46 C51 126.0 . . ?
C47 C46 C51 126.0 . . ?
C45 C46 Gd2 72.67(7) . . ?
C47 C46 Gd2 77.24(8) . . ?
C51 C46 Gd2 116.19(8) . . ?
C46 C47 C43 108.0 . . ?
C46 C47 C52 126.0 . . ?
C43 C47 C52 126.0 . . ?
C46 C47 Gd2 72.89(9) . . ?
C43 C47 Gd2 74.46(8) . . ?
C52 C47 Gd2 118.56(7) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C58 C53 C54 117.0(15) . . ?
C58 C53 B1 119.4(13) . . ?
C54 C53 B1 123.6(14) . . ?
C55 C54 C53 121.6(19) . . ?
C55 C54 H54 119.2 . . ?
C53 C54 H54 119.2 . . ?
C54 C55 C56 120.0(19) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C57 C56 C55 118.9(17) . . ?
C57 C56 H56 120.5 . . ?
C55 C56 H56 120.5 . . ?
C56 C57 C58 121(2) . . ?
C56 C57 H57 119.5 . . ?
C58 C57 H57 119.5 . . ?
C53 C58 C57 121.1(19) . . ?
C53 C58 H58 119.5 . . ?
C57 C58 H58 119.5 . . ?
C60 C59 C64 114.8(17) . . ?
C60 C59 B1 120.3(14) . . ?
C64 C59 B1 124.9(14) . . ?
C61 C60 C59 122.0(19) . . ?
C61 C60 H60 119.0 . . ?
C59 C60 H60 119.0 . . ?
C62 C61 C60 121(2) . . ?
C62 C61 H61 119.6 . . ?
C60 C61 H61 119.6 . . ?
C61 C62 C63 120(2) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C62 C63 C64 117(2) . . ?
C62 C63 H63 121.4 . . ?
C64 C63 H63 121.4 . . ?
C63 C64 C59 124(2) . . ?
C63 C64 H64 117.8 . . ?
C59 C64 H64 117.8 . . ?
C70 C65 C66 114.7(16) . . ?
C70 C65 B1 121.4(14) . . ?
C66 C65 B1 123.8(15) . . ?
C67 C66 C65 120.4(18) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C68 C67 C66 122.5(18) . . ?
C68 C67 H67 118.7 . . ?
C66 C67 H67 118.7 . . ?
C69 C68 C67 118.6(18) . . ?
C69 C68 H68 120.7 . . ?
C67 C68 H68 120.7 . . ?
C68 C69 C70 119.8(19) . . ?
C68 C69 H69 120.1 . . ?
C70 C69 H69 120.1 . . ?
C69 C70 C65 123.5(18) . . ?
C69 C70 H70 118.3 . . ?
C65 C70 H70 118.3 . . ?
C76 C71 C72 115.0(14) . . ?
C76 C71 B1 123.7(12) . . ?
C72 C71 B1 121.2(12) . . ?
C73 C72 C71 123.5(15) . . ?
C73 C72 H72 118.3 . . ?
C71 C72 H72 118.3 . . ?
C72 C73 C74 119.1(17) . . ?
C72 C73 H73 120.4 . . ?
C74 C73 H73 120.4 . . ?
C75 C74 C73 118.0(17) . . ?
C75 C74 H74 121.0 . . ?
C73 C74 H74 121.0 . . ?
C74 C75 C76 121.0(16) . . ?
C74 C75 H75 119.5 . . ?
C76 C75 H75 119.5 . . ?
C71 C76 C75 122.9(15) . . ?
C71 C76 H76 118.5 . . ?
C75 C76 H76 118.5 . . ?
C53 B1 C71 108.1(10) . . ?
C53 B1 C59 109.2(12) . . ?
C71 B1 C59 109.9(12) . . ?
C53 B1 C65 110.3(12) . . ?
C71 B1 C65 108.9(13) . . ?
C59 B1 C65 110.3(11) . . ?
N3 Gd1 N1 64.9(4) . . ?
N3 Gd1 C27 94.2(3) . . ?
N1 Gd1 C27 124.0(3) . . ?
N3 Gd1 C26 124.7(3) . . ?
N1 Gd1 C26 128.9(3) . . ?
C27 Gd1 C26 30.8 . . ?
N3 Gd1 C23 78.8(2) . . ?
N1 Gd1 C23 93.3(3) . . ?
C27 Gd1 C23 30.7 . . ?
C26 Gd1 C23 50.51(6) . . ?
N3 Gd1 C15 117.6(3) . . ?
N1 Gd1 C15 132.9(3) . . ?
C27 Gd1 C15 103.05(14) . . ?
C26 Gd1 C15 90.26(13) . . ?
C23 Gd1 C15 133.78(16) . . ?
N3 Gd1 C16 130.9(2) . . ?
N1 Gd1 C16 108.9(3) . . ?
C27 Gd1 C16 122.20(16) . . ?
C26 Gd1 C16 97.81(13) . . ?
C23 Gd1 C16 148.23(17) . . ?
C15 Gd1 C16 30.3 . . ?
N3 Gd1 C14 87.8(2) . . ?
N1 Gd1 C14 117.3(3) . . ?
C27 Gd1 C14 112.71(15) . . ?
C26 Gd1 C14 113.36(15) . . ?
C23 Gd1 C14 137.41(15) . . ?
C15 Gd1 C14 30.3 . . ?
C16 Gd1 C14 49.93(7) . . ?
N3 Gd1 C17 105.7(2) . . ?
N1 Gd1 C17 83.3(3) . . ?
C27 Gd1 C17 151.68(18) . . ?
C26 Gd1 C17 127.39(15) . . ?
C23 Gd1 C17 172.34(16) . . ?
C15 Gd1 C17 49.91(6) . . ?
C16 Gd1 C17 30.2 . . ?
C14 Gd1 C17 49.81(6) . . ?
N3 Gd1 C13 81.1(2) . . ?
N1 Gd1 C13 88.1(3) . . ?
C27 Gd1 C13 142.13(16) . . ?
C26 Gd1 C13 140.09(17) . . ?
C23 Gd1 C13 157.03(15) . . ?
C15 Gd1 C13 49.86(6) . . ?
C16 Gd1 C13 49.83(6) . . ?
C14 Gd1 C13 30.1 . . ?
C17 Gd1 C13 30.1 . . ?
N3 Gd1 C25 126.6(2) . . ?
N1 Gd1 C25 100.0(3) . . ?
C27 Gd1 C25 50.31(7) . . ?
C26 Gd1 C25 30.3 . . ?
C23 Gd1 C25 49.95(6) . . ?
C15 Gd1 C25 109.48(14) . . ?
C16 Gd1 C25 102.46(13) . . ?
C14 Gd1 C25 138.34(17) . . ?
C17 Gd1 C25 123.82(13) . . ?
C13 Gd1 C25 152.04(15) . . ?
N3 Gd1 C24 97.7(2) . . ?
N1 Gd1 C24 80.2(3) . . ?
C27 Gd1 C24 50.25(6) . . ?
C26 Gd1 C24 49.98(6) . . ?
C23 Gd1 C24 30.2 . . ?
C15 Gd1 C24 138.56(16) . . ?
C16 Gd1 C24 130.44(14) . . ?
C14 Gd1 C24 162.24(17) . . ?
C17 Gd1 C24 142.13(14) . . ?
C13 Gd1 C24 167.49(17) . . ?
C25 Gd1 C24 30.0 . . ?
N5 Gd2 N8 65.1(4) . . ?
N5 Gd2 C45 96.6(3) . . ?
N8 Gd2 C45 125.1(3) . . ?
N5 Gd2 C44 80.0(3) . . ?
N8 Gd2 C44 94.6(3) . . ?
C45 Gd2 C44 30.7 . . ?
N5 Gd2 C33 80.9(3) . . ?
N8 Gd2 C33 88.0(3) . . ?
C45 Gd2 C33 142.49(16) . . ?
C44 Gd2 C33 157.48(15) . . ?
N5 Gd2 C34 87.9(3) . . ?
N8 Gd2 C34 117.4(3) . . ?
C45 Gd2 C34 112.60(15) . . ?
C44 Gd2 C34 136.84(15) . . ?
C33 Gd2 C34 30.3 . . ?
N5 Gd2 C37 105.8(3) . . ?
N8 Gd2 C37 83.2(3) . . ?
C45 Gd2 C37 149.91(18) . . ?
C44 Gd2 C37 172.11(15) . . ?
C33 Gd2 C37 30.3 . . ?
C34 Gd2 C37 49.91(6) . . ?
N5 Gd2 C46 126.6(3) . . ?
N8 Gd2 C46 127.7(3) . . ?
C45 Gd2 C46 30.5 . . ?
C44 Gd2 C46 50.16(6) . . ?
C33 Gd2 C46 140.31(17) . . ?
C34 Gd2 C46 114.02(16) . . ?
C37 Gd2 C46 125.98(15) . . ?
N5 Gd2 C35 117.6(3) . . ?
N8 Gd2 C35 132.6(3) . . ?
C45 Gd2 C35 102.11(15) . . ?
C44 Gd2 C35 132.76(17) . . ?
C33 Gd2 C35 49.82(6) . . ?
C34 Gd2 C35 30.1 . . ?
C37 Gd2 C35 49.64(6) . . ?
C46 Gd2 C35 90.49(13) . . ?
N5 Gd2 C36 130.6(3) . . ?
N8 Gd2 C36 108.8(3) . . ?
C45 Gd2 C36 120.29(16) . . ?
C44 Gd2 C36 147.01(17) . . ?
C33 Gd2 C36 49.79(6) . . ?
C34 Gd2 C36 49.66(6) . . ?
C37 Gd2 C36 30.1 . . ?
C46 Gd2 C36 96.86(13) . . ?
C35 Gd2 C36 29.9 . . ?
N5 Gd2 C43 97.6(3) . . ?
N8 Gd2 C43 80.2(3) . . ?
C45 Gd2 C43 49.99(6) . . ?
C44 Gd2 C43 30.1 . . ?
C33 Gd2 C43 167.45(17) . . ?
C34 Gd2 C43 162.10(18) . . ?
C37 Gd2 C43 142.12(14) . . ?
C46 Gd2 C43 49.50(6) . . ?
C35 Gd2 C43 138.74(16) . . ?
C36 Gd2 C43 130.74(14) . . ?
N5 Gd2 C47 126.7(3) . . ?
N8 Gd2 C47 98.8(3) . . ?
C45 Gd2 C47 49.80(6) . . ?
C44 Gd2 C47 49.59(6) . . ?
C33 Gd2 C47 151.94(15) . . ?
C34 Gd2 C47 139.02(17) . . ?
C37 Gd2 C47 123.14(13) . . ?
C46 Gd2 C47 29.9 . . ?
C35 Gd2 C47 110.20(14) . . ?
C36 Gd2 C47 102.61(13) . . ?
C43 Gd2 C47 29.7 . . ?
C2 N1 N2 103.4(13) . . ?
C2 N1 Gd1 135.8(10) . . ?
N2 N1 Gd1 120.7(9) . . ?
C4 N2 N1 113.7(12) . . ?
C4 N2 C6 129.6(13) . . ?
N1 N2 C6 116.4(12) . . ?
C6 N3 N4 115.7(12) . . ?
C6 N3 Gd1 123.7(9) . . ?
N4 N3 Gd1 120.5(8) . . ?
C7 N4 N3 116.6(12) . . ?
C7 N5 N6 116.8(11) . . ?
C7 N5 Gd2 124.2(8) . . ?
N6 N5 Gd2 118.9(8) . . ?
C6 N6 N5 113.7(12) . . ?
C9 N7 N8 109.2(11) . . ?
C9 N7 C7 132.8(13) . . ?
N8 N7 C7 118.0(11) . . ?
C11 N8 N7 104.8(12) . . ?
C11 N8 Gd2 135.1(10) . . ?
N7 N8 Gd2 120.1(8) . . ?

# start Validation Reply Form

_vrf_PLAT342_Gd2bpytz            
;
RESPONSE:Several crystals of the title compound were carefully
tested on the X-rays at 213 K. 
The diffraction quality of the crystals has proven to be moderate
and structure determination was eventually carried out by means of the
best data set collected.
;

_vrf_STRVA01_Gd2bpytz            
;
RESPONSE:The crystal structure exhibited inversion twinning  
with a 62:38 domain ratio.  
;

_vrf_PLAT002_Gd2bpytz            
;
RESPONSE: The structure is disordered, especially the methyl groups of 
the C5Me5 (Cp*) ligands and the tetraphenylborate counter ion. 
Soft restraints were used to handle the disorder of these groups. 
;

_vrf_PLAT003_Gd2bpytz            
;
RESPONSE: See comment above (PLAT002). 
;

_vrf_PLAT083_Gd2bpytz            
;
RESPONSE: The rather high value of wR2 is attributed to the moderate 
quality of the diffraction data of the crystal.
;

_vrf_PLAT606_Gd2bpytz            
;
RESPONSE: The structure contains an area of disordered 
solvent molecules; attempts to model it with a chemically reasonable 
geometry were unsuccessful. Therefore, the SQUEEZE procedure of PLATON 
(A.L.Spek (2015) Acta Cryst. C71, 9-18) was employed to remove the 
contribution of the electron density associated with those solvent 
molecules from the intensity data. The solvent-free model and intensity 
data were used for the final results reported here. 
;

_vrf_PLAT869_Gd2bpytz            
; 
RESPONSE:See comment above (PLAT606).
;

# end Validation Reply Form



_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_Y2bpytz
_database_code_depnum_ccdc_archive 'CCDC 2158051'
loop_
_audit_author_name
_audit_author_address
'Alexandros A. Kitos'
;University of Ottawa
Canada
;
_audit_update_record             
;
2022-03-12 deposited with the CCDC.	2023-06-16 downloaded from the CCDC.
;
#=============================================================
# CHEMICAL DATA

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H74 N8 Y2, C24 H20 B'
_chemical_formula_sum            'C76 H94 B N8 Y2'
_chemical_formula_weight         1308.22

#=============================================================
# CRYSTAL DATA

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'
B B 0.0013 0.0007 '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'

_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                   33.8743(14)
_cell_length_b                   17.5163(7)
_cell_length_c                   12.9964(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7711.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.04

_exptl_crystal_description       block
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_F_000             2756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    1.540
_shelx_estimated_absorpt_T_min   0.585
_shelx_estimated_absorpt_T_max   0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5669
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

#=============================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω and φ scans'
_diffrn_reflns_number            67495
_diffrn_reflns_av_unetI/netI     0.0928
_diffrn_reflns_av_R_equivalents  0.1091
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.202
_diffrn_reflns_theta_max         27.596
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.730
_diffrn_reflns_point_group_measured_fraction_full 0.758

#=============================================================
# REFINEMENT DATA 

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_reflns_number_total             13057
_reflns_number_gt                8563
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.408
_reflns_Friedel_fraction_max     0.443
_reflns_Friedel_fraction_full    0.492
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.445(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13057
_refine_ls_number_parameters     808
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_ref         0.1793
_refine_ls_wR_factor_gt          0.1618
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1034P)²] where P=(Fo²+2Fc²)/3'
_refine_diff_density_max         1.444
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.082

#=============================================================
# GENERAL COMPUTING 

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

#=============================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
C1 C 0.6799(3) 0.7321(6) 0.6146(9) 0.056(3) Uani 1 1 d . . . . .
H1A H 0.672658 0.751383 0.681969 0.085 Uiso 1 1 calc R U . . .
H1B H 0.701054 0.762866 0.586378 0.085 Uiso 1 1 calc R U . . .
H1C H 0.688575 0.679520 0.620708 0.085 Uiso 1 1 calc R U . . .
C2 C 0.6458(3) 0.7357(5) 0.5467(8) 0.046(2) Uani 1 1 d . . . . .
C3 C 0.6449(3) 0.7306(6) 0.4390(7) 0.049(3) Uani 1 1 d . . . . .
H3 H 0.666557 0.727052 0.394206 0.059 Uiso 1 1 calc R U . . .
C4 C 0.6062(3) 0.7319(5) 0.4132(7) 0.045(2) Uani 1 1 d . . . . .
C5 C 0.5897(3) 0.7255(7) 0.3048(7) 0.072(3) Uani 1 1 d . . . . .
H5A H 0.572561 0.768713 0.290986 0.108 Uiso 1 1 calc R U . . .
H5B H 0.574643 0.678547 0.298543 0.108 Uiso 1 1 calc R U . . .
H5C H 0.611204 0.725072 0.255625 0.108 Uiso 1 1 calc R U . . .
C6 C 0.5437(3) 0.7436(4) 0.5207(7) 0.036(2) Uani 1 1 d . . . . .
C7 C 0.4701(2) 0.7493(4) 0.5670(7) 0.0303(18) Uani 1 1 d . . . . .
C8 C 0.4261(3) 0.7254(7) 0.7764(8) 0.064(3) Uani 1 1 d . . . . .
H8A H 0.405420 0.711856 0.824818 0.096 Uiso 1 1 calc R U . . .
H8B H 0.439907 0.770307 0.800969 0.096 Uiso 1 1 calc R U . . .
H8C H 0.444488 0.683293 0.770011 0.096 Uiso 1 1 calc R U . . .
C9 C 0.4088(3) 0.7413(5) 0.6781(8) 0.043(2) Uani 1 1 d . . . . .
C10 C 0.3701(3) 0.7475(5) 0.6504(9) 0.050(3) Uani 1 1 d . . . . .
H10 H 0.348474 0.744902 0.695572 0.060 Uiso 1 1 calc R U . . .
C11 C 0.3679(3) 0.7585(4) 0.5421(7) 0.037(2) Uani 1 1 d . . . . .
C12 C 0.3331(3) 0.7657(5) 0.4751(10) 0.055(3) Uani 1 1 d . . . . .
H12A H 0.341616 0.776616 0.405347 0.083 Uiso 1 1 calc R U . . .
H12B H 0.316505 0.806931 0.499696 0.083 Uiso 1 1 calc R U . . .
H12C H 0.318309 0.718300 0.475965 0.083 Uiso 1 1 calc R U . . .
C13 C 0.5547(3) 0.6263(4) 0.8526(6) 0.041(2) Uani 1 1 d . . . . .
C14 C 0.5616(3) 0.5978(4) 0.7536(8) 0.044(2) Uani 1 1 d . . . . .
C15 C 0.6033(3) 0.5948(5) 0.7437(8) 0.047(2) Uani 1 1 d . . . . .
C16 C 0.6212(3) 0.6209(4) 0.8307(8) 0.047(2) Uani 1 1 d . . . . .
C17 C 0.5922(3) 0.6374(4) 0.9009(7) 0.041(2) Uani 1 1 d . . . . .
C18 C 0.5140(3) 0.6338(5) 0.9015(8) 0.059(3) Uani 1 1 d . . . . .
H18A H 0.496705 0.594725 0.874095 0.089 Uiso 1 1 calc R U . . .
H18B H 0.503243 0.683816 0.886185 0.089 Uiso 1 1 calc R U . . .
H18C H 0.516303 0.627669 0.975456 0.089 Uiso 1 1 calc R U . . .
C19 C 0.5335(3) 0.5666(5) 0.6771(8) 0.061(3) Uani 1 1 d . . . . .
H19A H 0.535611 0.511383 0.675567 0.091 Uiso 1 1 calc R U . . .
H19B H 0.539569 0.587047 0.609624 0.091 Uiso 1 1 calc R U . . .
H19C H 0.506761 0.580904 0.696075 0.091 Uiso 1 1 calc R U . . .
C20 C 0.6249(4) 0.5564(6) 0.6513(10) 0.099(5) Uani 1 1 d . . . . .
H20A H 0.652304 0.572290 0.650593 0.148 Uiso 1 1 calc R U . . .
H20B H 0.612288 0.571698 0.587539 0.148 Uiso 1 1 calc R U . . .
H20C H 0.623454 0.501357 0.658389 0.148 Uiso 1 1 calc R U . . .
C21 C 0.6647(3) 0.6186(7) 0.8575(10) 0.081(4) Uani 1 1 d . . . . .
H21A H 0.669049 0.581757 0.912057 0.121 Uiso 1 1 calc R U . . .
H21B H 0.673140 0.668730 0.880425 0.121 Uiso 1 1 calc R U . . .
H21C H 0.679773 0.603895 0.797238 0.121 Uiso 1 1 calc R U . . .
C22 C 0.5971(4) 0.6513(6) 1.0145(7) 0.078(4) Uani 1 1 d . . . . .
H22A H 0.603595 0.603698 1.048509 0.116 Uiso 1 1 calc R U . . .
H22B H 0.572655 0.671356 1.042507 0.116 Uiso 1 1 calc R U . . .
H22C H 0.618161 0.687921 1.025531 0.116 Uiso 1 1 calc R U . . .
C23 C 0.5519(3) 0.8686(4) 0.8221(8) 0.045(2) Uani 1 1 d . . . . .
C24 C 0.5742(3) 0.8896(5) 0.7348(8) 0.055(3) Uani 1 1 d . . . . .
C25 C 0.6146(3) 0.8793(4) 0.7596(10) 0.051(2) Uani 1 1 d . . . . .
C26 C 0.6166(3) 0.8526(5) 0.8602(8) 0.054(3) Uani 1 1 d . . . . .
C27 C 0.5779(3) 0.8488(5) 0.8991(8) 0.043(2) Uani 1 1 d . . . . .
C28 C 0.5087(3) 0.8777(6) 0.8344(12) 0.092(4) Uani 1 1 d . . . . .
H28A H 0.495229 0.836631 0.798834 0.138 Uiso 1 1 calc R U . . .
H28B H 0.500592 0.926324 0.805587 0.138 Uiso 1 1 calc R U . . .
H28C H 0.502009 0.876219 0.906980 0.138 Uiso 1 1 calc R U . . .
C29 C 0.5575(4) 0.9225(6) 0.6396(10) 0.097(4) Uani 1 1 d . U . . .
H29A H 0.578713 0.937656 0.593950 0.146 Uiso 1 1 calc R U . . .
H29B H 0.541602 0.966848 0.656804 0.146 Uiso 1 1 calc R U . . .
H29C H 0.541065 0.884740 0.605751 0.146 Uiso 1 1 calc R U . . .
C30 C 0.6518(4) 0.9033(7) 0.6972(12) 0.117(5) Uani 1 1 d . U . . .
H30A H 0.643830 0.920193 0.629208 0.176 Uiso 1 1 calc R U . . .
H30B H 0.665126 0.944704 0.732564 0.176 Uiso 1 1 calc R U . . .
H30C H 0.669481 0.860098 0.691053 0.176 Uiso 1 1 calc R U . . .
C31 C 0.6562(4) 0.8432(8) 0.9176(12) 0.113(6) Uani 1 1 d . . . . .
H31A H 0.657045 0.878152 0.975448 0.170 Uiso 1 1 calc R U . . .
H31B H 0.677819 0.854517 0.871005 0.170 Uiso 1 1 calc R U . . .
H31C H 0.658651 0.791197 0.942248 0.170 Uiso 1 1 calc R U . . .
C32 C 0.5679(3) 0.8327(7) 1.0088(7) 0.064(3) Uani 1 1 d . . . . .
H32A H 0.558230 0.879002 1.041158 0.097 Uiso 1 1 calc R U . . .
H32B H 0.591241 0.815005 1.044656 0.097 Uiso 1 1 calc R U . . .
H32C H 0.547583 0.793688 1.011778 0.097 Uiso 1 1 calc R U . . .
C33 C 0.4471(2) 0.6158(4) 0.3306(7) 0.0342(17) Uani 1 1 d . . . . .
C34 C 0.4053(2) 0.6192(5) 0.3423(8) 0.044(2) Uani 1 1 d . . . . .
C35 C 0.3905(3) 0.6485(5) 0.2472(9) 0.054(2) Uani 1 1 d . . . . .
C36 C 0.4232(3) 0.6646(6) 0.1819(7) 0.049(2) Uani 1 1 d . . . . .
C37 C 0.4581(2) 0.6430(5) 0.2331(6) 0.0333(19) Uani 1 1 d . . . . .
C38 C 0.4759(3) 0.5804(5) 0.4075(7) 0.053(3) Uani 1 1 d . . . . .
H38A H 0.467310 0.592068 0.477007 0.079 Uiso 1 1 calc R U . . .
H38B H 0.502047 0.601306 0.396372 0.079 Uiso 1 1 calc R U . . .
H38C H 0.476540 0.525525 0.398061 0.079 Uiso 1 1 calc R U . . .
C39 C 0.3832(3) 0.5837(5) 0.4286(9) 0.074(4) Uani 1 1 d . . . . .
H39A H 0.390863 0.530549 0.435268 0.111 Uiso 1 1 calc R U . . .
H39B H 0.355055 0.586711 0.414917 0.111 Uiso 1 1 calc R U . . .
H39C H 0.389121 0.610516 0.491998 0.111 Uiso 1 1 calc R U . . .
C40 C 0.3469(3) 0.6544(7) 0.2182(10) 0.083(4) Uani 1 1 d . . . . .
H40A H 0.338955 0.707606 0.218036 0.124 Uiso 1 1 calc R U . . .
H40B H 0.331151 0.626455 0.267820 0.124 Uiso 1 1 calc R U . . .
H40C H 0.342910 0.632880 0.150175 0.124 Uiso 1 1 calc R U . . .
C41 C 0.4181(3) 0.6795(7) 0.0666(8) 0.074(3) Uani 1 1 d . . . . .
H41A H 0.416196 0.631237 0.030425 0.112 Uiso 1 1 calc R U . . .
H41B H 0.440573 0.708006 0.041028 0.112 Uiso 1 1 calc R U . . .
H41C H 0.394137 0.708802 0.055333 0.112 Uiso 1 1 calc R U . . .
C42 C 0.4975(3) 0.6515(5) 0.1880(8) 0.055(3) Uani 1 1 d . . . . .
H42A H 0.517108 0.651316 0.242396 0.083 Uiso 1 1 calc R U . . .
H42B H 0.498924 0.699264 0.150570 0.083 Uiso 1 1 calc R U . . .
H42C H 0.502514 0.609360 0.141351 0.083 Uiso 1 1 calc R U . . .
C43 C 0.4465(3) 0.9102(5) 0.3594(7) 0.054(3) Uani 1 1 d . . . . .
C44 C 0.4044(3) 0.9063(4) 0.3391(8) 0.048(2) Uani 1 1 d . . . . .
C45 C 0.4013(3) 0.8819(5) 0.2335(7) 0.050(2) Uani 1 1 d . . . . .
C46 C 0.4411(4) 0.8723(6) 0.2007(7) 0.063(3) Uani 1 1 d . . . . .
C47 C 0.4654(3) 0.8889(6) 0.2736(8) 0.054(3) Uani 1 1 d . . . . .
C48 C 0.4633(4) 0.9388(6) 0.4609(9) 0.081(4) Uani 1 1 d . . . . .
H48A H 0.491116 0.925629 0.464972 0.122 Uiso 1 1 calc R U . . .
H48B H 0.449283 0.915134 0.517563 0.122 Uiso 1 1 calc R U . . .
H48C H 0.460375 0.993771 0.464779 0.122 Uiso 1 1 calc R U . . .
C49 C 0.3722(4) 0.9351(6) 0.4049(9) 0.084(4) Uani 1 1 d . . . . .
H49A H 0.374564 0.913116 0.473114 0.126 Uiso 1 1 calc R U . . .
H49B H 0.346964 0.920777 0.375272 0.126 Uiso 1 1 calc R U . . .
H49C H 0.373858 0.990252 0.409529 0.126 Uiso 1 1 calc R U . . .
C50 C 0.3636(4) 0.8727(7) 0.1725(12) 0.110(5) Uani 1 1 d . . . . .
H50A H 0.341483 0.890926 0.212911 0.165 Uiso 1 1 calc R U . . .
H50B H 0.359764 0.819213 0.155968 0.165 Uiso 1 1 calc R U . . .
H50C H 0.365456 0.902037 0.109343 0.165 Uiso 1 1 calc R U . . .
C51 C 0.4520(5) 0.8590(8) 0.0888(9) 0.112(5) Uani 1 1 d . U . . .
H51A H 0.466144 0.903062 0.062693 0.168 Uiso 1 1 calc R U . . .
H51B H 0.428138 0.851410 0.048699 0.168 Uiso 1 1 calc R U . . .
H51C H 0.468587 0.814080 0.083461 0.168 Uiso 1 1 calc R U . . .
C52 C 0.5100(3) 0.8906(7) 0.2574(12) 0.107(5) Uani 1 1 d . U . . .
H52A H 0.517443 0.850858 0.209147 0.161 Uiso 1 1 calc R U . . .
H52B H 0.523206 0.881967 0.322598 0.161 Uiso 1 1 calc R U . . .
H52C H 0.517694 0.939933 0.230159 0.161 Uiso 1 1 calc R U . . .
C53 C 0.6560(3) 0.4634(5) 0.2922(6) 0.046(2) Uani 1 1 d . . . . .
C54 C 0.6376(3) 0.4827(7) 0.3824(10) 0.088(4) Uani 1 1 d . . . . .
H54 H 0.652126 0.484656 0.443979 0.106 Uiso 1 1 calc R U . . .
C55 C 0.5950(3) 0.5004(6) 0.3828(10) 0.076(4) Uani 1 1 d . . . . .
H55 H 0.582231 0.511820 0.445085 0.091 Uiso 1 1 calc R U . . .
C56 C 0.5741(3) 0.5002(6) 0.2928(9) 0.062(3) Uani 1 1 d . . . . .
H56 H 0.546740 0.509174 0.292506 0.074 Uiso 1 1 calc R U . . .
C57 C 0.5943(4) 0.4866(6) 0.2024(9) 0.071(3) Uani 1 1 d . . . . .
H57 H 0.580912 0.490198 0.139246 0.085 Uiso 1 1 calc R U . . .
C58 C 0.6341(4) 0.4675(7) 0.2036(8) 0.075(3) Uani 1 1 d . . . . .
H58 H 0.646626 0.456873 0.140676 0.090 Uiso 1 1 calc R U . . .
C59 C 0.7255(3) 0.4844(5) 0.3863(7) 0.049(2) Uani 1 1 d . . . . .
C60 C 0.7467(4) 0.4498(7) 0.4644(9) 0.080(4) Uani 1 1 d . . . . .
H60 H 0.749944 0.396488 0.463547 0.096 Uiso 1 1 calc R U . . .
C61 C 0.7643(4) 0.4938(9) 0.5481(11) 0.105(5) Uani 1 1 d . . . . .
H61 H 0.776184 0.469434 0.604633 0.125 Uiso 1 1 calc R U . . .
C62 C 0.7629(4) 0.5704(8) 0.5416(10) 0.084(4) Uani 1 1 d . . . . .
H62 H 0.776403 0.599966 0.590744 0.101 Uiso 1 1 calc R U . . .
C63 C 0.7432(3) 0.6047(7) 0.4680(9) 0.070(3) Uani 1 1 d . . . . .
H63 H 0.741881 0.658329 0.467682 0.084 Uiso 1 1 calc R U . . .
C64 C 0.7242(3) 0.5644(7) 0.3911(10) 0.074(3) Uani 1 1 d . . . . .
H64 H 0.710037 0.591342 0.340559 0.088 Uiso 1 1 calc R U . . .
C65 C 0.7044(2) 0.3446(5) 0.3228(7) 0.051(2) Uani 1 1 d . . . . .
C67 C 0.6777(3) 0.3064(7) 0.3901(7) 0.066(3) Uani 1 1 d . . . . .
H67 H 0.657615 0.335508 0.420835 0.079 Uiso 1 1 calc R U . . .
C68 C 0.6794(4) 0.2333(6) 0.4121(9) 0.074(4) Uani 1 1 d . . . . .
H68 H 0.660623 0.212723 0.457576 0.089 Uiso 1 1 calc R U . . .
C69 C 0.7070(4) 0.1868(7) 0.3717(9) 0.078(3) Uani 1 1 d . . . . .
H69 H 0.708080 0.134782 0.389408 0.094 Uiso 1 1 calc R U . . .
C70 C 0.7341(3) 0.2185(6) 0.3026(11) 0.078(4) Uani 1 1 d . . . . .
H70 H 0.752872 0.187326 0.269879 0.094 Uiso 1 1 calc R U . . .
C71 C 0.7330(3) 0.2932(6) 0.2833(9) 0.071(3) Uani 1 1 d . . . . .
H71 H 0.752776 0.313398 0.240370 0.085 Uiso 1 1 calc R U . . .
C72 C 0.7251(3) 0.4529(6) 0.1836(8) 0.056(3) Uani 1 1 d . . . . .
C73 C 0.7554(3) 0.5056(6) 0.1700(9) 0.072(3) Uani 1 1 d . . . . .
H73 H 0.765106 0.533435 0.226418 0.086 Uiso 1 1 calc R U . . .
C74 C 0.7717(3) 0.5172(7) 0.0690(9) 0.080(4) Uani 1 1 d . . . . .
H74 H 0.790611 0.555684 0.058351 0.096 Uiso 1 1 calc R U . . .
C75 C 0.7600(3) 0.4732(8) -0.0106(8) 0.075(4) Uani 1 1 d . . . . .
H75 H 0.771457 0.480058 -0.075856 0.090 Uiso 1 1 calc R U . . .
C76 C 0.7327(4) 0.4204(8) 0.0027(8) 0.091(5) Uani 1 1 d . . . . .
H76 H 0.724697 0.390448 -0.053589 0.110 Uiso 1 1 calc R U . . .
C77 C 0.7160(3) 0.4089(7) 0.0951(8) 0.076(3) Uani 1 1 d . . . . .
H77 H 0.697292 0.369503 0.101548 0.092 Uiso 1 1 calc R U . . .
B1 B 0.7028(3) 0.4379(6) 0.2982(8) 0.047(3) Uani 1 1 d . . . . .
N1 N 0.6099(2) 0.7407(3) 0.5841(5) 0.0352(16) Uani 1 1 d . . . . .
N2 N 0.58469(19) 0.7388(4) 0.5017(6) 0.0312(16) Uani 1 1 d . . . . .
N3 N 0.5343(2) 0.7422(3) 0.6217(5) 0.0306(15) Uani 1 1 d . . . . .
N4 N 0.4936(2) 0.7448(3) 0.6457(6) 0.0331(17) Uani 1 1 d . . . . .
N5 N 0.5192(2) 0.7502(4) 0.4420(5) 0.0373(18) Uani 1 1 d . . . . .
N6 N 0.4789(2) 0.7533(3) 0.4671(6) 0.0295(15) Uani 1 1 d . . . . .
N7 N 0.4292(2) 0.7498(4) 0.5863(6) 0.0359(18) Uani 1 1 d . . . . .
N8 N 0.4047(2) 0.7600(4) 0.5034(6) 0.0376(17) Uani 1 1 d . . . . .
Y1 Y 0.58313(2) 0.74131(4) 0.75479(6) 0.0317(2) Uani 1 1 d . . . . .
Y2 Y 0.43128(2) 0.76244(4) 0.33293(6) 0.03212(19) Uani 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
C1 C2 1.453(14) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 N1 1.312(11) . ?
C2 C3 1.402(14) . ?
C3 C4 1.352(13) . ?
C3 H3 0.9400 . ?
C4 N2 1.367(11) . ?
C4 C5 1.521(14) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 N5 1.322(12) . ?
C6 N3 1.351(11) . ?
C6 N2 1.414(11) . ?
C7 N4 1.299(11) . ?
C7 N6 1.335(11) . ?
C7 N7 1.406(11) . ?
C8 C9 1.432(14) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 C10 1.365(13) . ?
C9 N7 1.385(12) . ?
C10 C11 1.423(14) . ?
C10 H10 0.9400 . ?
C11 N8 1.347(12) . ?
C11 C12 1.470(13) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 C14 1.400(13) . ?
C13 C17 1.432(13) . ?
C13 C18 1.521(13) . ?
C13 Y1 2.569(8) . ?
C14 C15 1.421(12) . ?
C14 C19 1.481(12) . ?
C14 Y1 2.618(8) . ?
C15 C16 1.362(13) . ?
C15 C20 1.558(14) . ?
C15 Y1 2.659(8) . ?
C16 C17 1.371(13) . ?
C16 C21 1.515(13) . ?
C16 Y1 2.662(9) . ?
C17 C22 1.505(13) . ?
C17 Y1 2.648(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 C27 1.378(13) . ?
C23 C24 1.414(14) . ?
C23 C28 1.480(12) . ?
C23 Y1 2.619(8) . ?
C24 C25 1.415(13) . ?
C24 C29 1.478(14) . ?
C24 Y1 2.627(8) . ?
C25 C26 1.391(15) . ?
C25 C30 1.556(14) . ?
C25 Y1 2.642(7) . ?
C26 C27 1.407(13) . ?
C26 C31 1.542(15) . ?
C26 Y1 2.639(8) . ?
C27 C32 1.492(13) . ?
C27 Y1 2.664(9) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 C37 1.405(12) . ?
C33 C34 1.425(11) . ?
C33 C38 1.528(12) . ?
C33 Y2 2.625(7) . ?
C34 C35 1.430(14) . ?
C34 C39 1.485(14) . ?
C34 Y2 2.663(9) . ?
C35 C36 1.425(14) . ?
C35 C40 1.527(13) . ?
C35 Y2 2.671(10) . ?
C36 C37 1.407(12) . ?
C36 C41 1.531(14) . ?
C36 Y2 2.620(10) . ?
C37 C42 1.465(11) . ?
C37 Y2 2.624(7) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C43 C47 1.339(13) . ?
C43 C44 1.452(14) . ?
C43 C48 1.522(13) . ?
C43 Y2 2.661(9) . ?
C44 C45 1.441(14) . ?
C44 C49 1.474(13) . ?
C44 Y2 2.681(7) . ?
C45 C46 1.424(15) . ?
C45 C50 1.511(15) . ?
C45 Y2 2.661(8) . ?
C46 C47 1.289(15) . ?
C46 C51 1.519(14) . ?
C46 Y2 2.601(10) . ?
C47 C52 1.526(14) . ?
C47 Y2 2.615(10) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 H51C 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C53 C54 1.370(14) . ?
C53 C58 1.372(13) . ?
C53 B1 1.648(14) . ?
C54 C55 1.476(15) . ?
C54 H54 0.9400 . ?
C55 C56 1.367(15) . ?
C55 H55 0.9400 . ?
C56 C57 1.380(14) . ?
C56 H56 0.9400 . ?
C57 C58 1.390(15) . ?
C57 H57 0.9400 . ?
C58 H58 0.9400 . ?
C59 C60 1.384(14) . ?
C59 C64 1.404(14) . ?
C59 B1 1.601(14) . ?
C60 C61 1.460(15) . ?
C60 H60 0.9400 . ?
C61 C62 1.345(18) . ?
C61 H61 0.9400 . ?
C62 C63 1.313(16) . ?
C62 H62 0.9400 . ?
C63 C64 1.383(14) . ?
C63 H63 0.9400 . ?
C64 H64 0.9400 . ?
C65 C71 1.418(12) . ?
C65 C67 1.425(12) . ?
C65 B1 1.667(14) . ?
C67 C68 1.313(15) . ?
C67 H67 0.9400 . ?
C68 C69 1.348(15) . ?
C68 H68 0.9400 . ?
C69 C70 1.399(16) . ?
C69 H69 0.9400 . ?
C70 C71 1.333(16) . ?
C70 H70 0.9400 . ?
C71 H71 0.9400 . ?
C72 C73 1.391(13) . ?
C72 C77 1.418(14) . ?
C72 B1 1.690(14) . ?
C73 C74 1.439(15) . ?
C73 H73 0.9400 . ?
C74 C75 1.350(15) . ?
C74 H74 0.9400 . ?
C75 C76 1.320(15) . ?
C75 H75 0.9400 . ?
C76 C77 1.343(14) . ?
C76 H76 0.9400 . ?
C77 H77 0.9400 . ?
N1 N2 1.371(10) . ?
N1 Y1 2.397(7) . ?
N3 N4 1.414(10) . ?
N3 Y1 2.394(7) . ?
N5 N6 1.403(10) . ?
N6 Y2 2.382(7) . ?
N7 N8 1.372(11) . ?
N8 Y2 2.391(8) . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 110.7(9) . . ?
N1 C2 C1 120.8(9) . . ?
C3 C2 C1 128.4(9) . . ?
C4 C3 C2 105.6(8) . . ?
C4 C3 H3 127.2 . . ?
C2 C3 H3 127.2 . . ?
C3 C4 N2 108.0(8) . . ?
C3 C4 C5 125.9(8) . . ?
N2 C4 C5 126.1(8) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N5 C6 N3 127.3(8) . . ?
N5 C6 N2 119.1(8) . . ?
N3 C6 N2 113.6(8) . . ?
N4 C7 N6 129.1(8) . . ?
N4 C7 N7 117.6(8) . . ?
N6 C7 N7 113.3(7) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N7 104.1(9) . . ?
C10 C9 C8 129.9(9) . . ?
N7 C9 C8 125.9(8) . . ?
C9 C10 C11 108.8(9) . . ?
C9 C10 H10 125.6 . . ?
C11 C10 H10 125.6 . . ?
N8 C11 C10 108.9(8) . . ?
N8 C11 C12 121.2(9) . . ?
C10 C11 C12 129.9(9) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C17 107.7(8) . . ?
C14 C13 C18 124.5(9) . . ?
C17 C13 C18 127.5(8) . . ?
C14 C13 Y1 76.3(5) . . ?
C17 C13 Y1 77.1(5) . . ?
C18 C13 Y1 118.6(5) . . ?
C13 C14 C15 105.2(8) . . ?
C13 C14 C19 129.9(10) . . ?
C15 C14 C19 124.4(9) . . ?
C13 C14 Y1 72.4(4) . . ?
C15 C14 Y1 76.0(4) . . ?
C19 C14 Y1 122.5(6) . . ?
C16 C15 C14 110.8(8) . . ?
C16 C15 C20 125.2(9) . . ?
C14 C15 C20 123.5(9) . . ?
C16 C15 Y1 75.3(5) . . ?
C14 C15 Y1 72.8(4) . . ?
C20 C15 Y1 125.4(7) . . ?
C15 C16 C17 107.8(8) . . ?
C15 C16 C21 127.9(10) . . ?
C17 C16 C21 123.3(10) . . ?
C15 C16 Y1 75.1(5) . . ?
C17 C16 Y1 74.5(5) . . ?
C21 C16 Y1 125.3(6) . . ?
C16 C17 C13 108.4(8) . . ?
C16 C17 C22 127.5(10) . . ?
C13 C17 C22 123.4(9) . . ?
C16 C17 Y1 75.6(5) . . ?
C13 C17 Y1 71.1(4) . . ?
C22 C17 Y1 127.2(6) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C27 C23 C24 107.8(8) . . ?
C27 C23 C28 125.5(11) . . ?
C24 C23 C28 126.0(11) . . ?
C27 C23 Y1 76.7(5) . . ?
C24 C23 Y1 74.7(5) . . ?
C28 C23 Y1 121.9(6) . . ?
C23 C24 C25 107.5(8) . . ?
C23 C24 C29 124.6(11) . . ?
C25 C24 C29 127.7(11) . . ?
C23 C24 Y1 74.0(4) . . ?
C25 C24 Y1 75.0(5) . . ?
C29 C24 Y1 120.9(6) . . ?
C26 C25 C24 107.8(9) . . ?
C26 C25 C30 122.7(11) . . ?
C24 C25 C30 128.9(11) . . ?
C26 C25 Y1 74.6(4) . . ?
C24 C25 Y1 73.8(4) . . ?
C30 C25 Y1 124.1(7) . . ?
C25 C26 C27 107.9(9) . . ?
C25 C26 C31 122.2(11) . . ?
C27 C26 C31 129.2(11) . . ?
C25 C26 Y1 74.9(5) . . ?
C27 C26 Y1 75.6(5) . . ?
C31 C26 Y1 123.1(7) . . ?
C23 C27 C26 108.9(9) . . ?
C23 C27 C32 126.5(9) . . ?
C26 C27 C32 124.4(9) . . ?
C23 C27 Y1 73.1(5) . . ?
C26 C27 Y1 73.6(5) . . ?
C32 C27 Y1 123.7(7) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C37 C33 C34 110.3(7) . . ?
C37 C33 C38 123.9(7) . . ?
C34 C33 C38 125.5(8) . . ?
C37 C33 Y2 74.4(4) . . ?
C34 C33 Y2 75.9(4) . . ?
C38 C33 Y2 121.2(5) . . ?
C33 C34 C35 105.7(8) . . ?
C33 C34 C39 124.4(9) . . ?
C35 C34 C39 128.8(9) . . ?
C33 C34 Y2 72.9(4) . . ?
C35 C34 Y2 74.8(5) . . ?
C39 C34 Y2 126.6(6) . . ?
C36 C35 C34 108.2(8) . . ?
C36 C35 C40 126.3(11) . . ?
C34 C35 C40 125.2(10) . . ?
C36 C35 Y2 72.4(5) . . ?
C34 C35 Y2 74.1(5) . . ?
C40 C35 Y2 123.6(6) . . ?
C37 C36 C35 108.6(9) . . ?
C37 C36 C41 127.2(9) . . ?
C35 C36 C41 121.8(10) . . ?
C37 C36 Y2 74.6(5) . . ?
C35 C36 Y2 76.4(6) . . ?
C41 C36 Y2 129.3(8) . . ?
C33 C37 C36 107.1(7) . . ?
C33 C37 C42 129.6(8) . . ?
C36 C37 C42 123.3(8) . . ?
C33 C37 Y2 74.5(4) . . ?
C36 C37 Y2 74.3(5) . . ?
C42 C37 Y2 115.6(5) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C47 C43 C44 107.8(8) . . ?
C47 C43 C48 129.3(11) . . ?
C44 C43 C48 122.8(11) . . ?
C47 C43 Y2 73.4(6) . . ?
C44 C43 Y2 75.0(5) . . ?
C48 C43 Y2 120.3(6) . . ?
C45 C44 C43 104.9(9) . . ?
C45 C44 C49 126.9(11) . . ?
C43 C44 C49 127.3(10) . . ?
C45 C44 Y2 73.6(4) . . ?
C43 C44 Y2 73.4(4) . . ?
C49 C44 Y2 126.2(6) . . ?
C46 C45 C44 104.6(9) . . ?
C46 C45 C50 129.0(10) . . ?
C44 C45 C50 126.3(11) . . ?
C46 C45 Y2 72.0(5) . . ?
C44 C45 Y2 75.1(4) . . ?
C50 C45 Y2 119.5(7) . . ?
C47 C46 C45 111.0(9) . . ?
C47 C46 C51 125.7(13) . . ?
C45 C46 C51 122.3(12) . . ?
C47 C46 Y2 76.3(6) . . ?
C45 C46 Y2 76.7(5) . . ?
C51 C46 Y2 123.4(8) . . ?
C46 C47 C43 111.7(10) . . ?
C46 C47 C52 122.4(11) . . ?
C43 C47 C52 125.7(11) . . ?
C46 C47 Y2 75.1(6) . . ?
C43 C47 Y2 77.2(6) . . ?
C52 C47 Y2 119.6(6) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C58 117.3(9) . . ?
C54 C53 B1 117.6(8) . . ?
C58 C53 B1 125.1(9) . . ?
C53 C54 C55 120.0(11) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C56 C55 C54 120.2(11) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 C57 118.1(9) . . ?
C55 C56 H56 120.9 . . ?
C57 C56 H56 120.9 . . ?
C56 C57 C58 120.9(10) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C53 C58 C57 123.2(10) . . ?
C53 C58 H58 118.4 . . ?
C57 C58 H58 118.4 . . ?
C60 C59 C64 114.9(10) . . ?
C60 C59 B1 123.5(9) . . ?
C64 C59 B1 121.6(9) . . ?
C59 C60 C61 121.8(11) . . ?
C59 C60 H60 119.1 . . ?
C61 C60 H60 119.1 . . ?
C62 C61 C60 117.8(13) . . ?
C62 C61 H61 121.1 . . ?
C60 C61 H61 121.1 . . ?
C63 C62 C61 121.3(12) . . ?
C63 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C62 C63 C64 122.0(13) . . ?
C62 C63 H63 119.0 . . ?
C64 C63 H63 119.0 . . ?
C63 C64 C59 121.8(12) . . ?
C63 C64 H64 119.1 . . ?
C59 C64 H64 119.1 . . ?
C71 C65 C67 111.0(10) . . ?
C71 C65 B1 125.1(8) . . ?
C67 C65 B1 123.9(8) . . ?
C68 C67 C65 124.3(10) . . ?
C68 C67 H67 117.8 . . ?
C65 C67 H67 117.8 . . ?
C67 C68 C69 122.3(10) . . ?
C67 C68 H68 118.8 . . ?
C69 C68 H68 118.8 . . ?
C68 C69 C70 117.7(10) . . ?
C68 C69 H69 121.1 . . ?
C70 C69 H69 121.1 . . ?
C71 C70 C69 119.6(10) . . ?
C71 C70 H70 120.2 . . ?
C69 C70 H70 120.2 . . ?
C70 C71 C65 125.0(10) . . ?
C70 C71 H71 117.5 . . ?
C65 C71 H71 117.5 . . ?
C73 C72 C77 114.7(9) . . ?
C73 C72 B1 123.0(9) . . ?
C77 C72 B1 122.2(8) . . ?
C72 C73 C74 119.5(10) . . ?
C72 C73 H73 120.2 . . ?
C74 C73 H73 120.2 . . ?
C75 C74 C73 120.4(10) . . ?
C75 C74 H74 119.8 . . ?
C73 C74 H74 119.8 . . ?
C76 C75 C74 120.4(10) . . ?
C76 C75 H75 119.8 . . ?
C74 C75 H75 119.8 . . ?
C75 C76 C77 121.2(10) . . ?
C75 C76 H76 119.4 . . ?
C77 C76 H76 119.4 . . ?
C76 C77 C72 123.5(10) . . ?
C76 C77 H77 118.3 . . ?
C72 C77 H77 118.3 . . ?
C59 B1 C53 111.0(8) . . ?
C59 B1 C65 110.2(8) . . ?
C53 B1 C65 107.8(7) . . ?
C59 B1 C72 109.7(7) . . ?
C53 B1 C72 110.2(7) . . ?
C65 B1 C72 107.8(8) . . ?
C2 N1 N2 106.7(7) . . ?
C2 N1 Y1 134.0(6) . . ?
N2 N1 Y1 119.1(5) . . ?
C4 N2 N1 109.1(6) . . ?
C4 N2 C6 132.5(8) . . ?
N1 N2 C6 118.4(7) . . ?
C6 N3 N4 116.3(7) . . ?
C6 N3 Y1 122.6(6) . . ?
N4 N3 Y1 121.0(5) . . ?
C7 N4 N3 115.2(7) . . ?
C6 N5 N6 115.7(7) . . ?
C7 N6 N5 116.3(7) . . ?
C7 N6 Y2 124.2(6) . . ?
N5 N6 Y2 119.4(5) . . ?
N8 N7 C9 112.9(7) . . ?
N8 N7 C7 117.0(7) . . ?
C9 N7 C7 130.0(8) . . ?
C11 N8 N7 105.3(7) . . ?
C11 N8 Y2 134.1(6) . . ?
N7 N8 Y2 120.2(5) . . ?
N3 Y1 N1 66.0(2) . . ?
N3 Y1 C13 95.9(3) . . ?
N1 Y1 C13 126.6(2) . . ?
N3 Y1 C14 79.0(2) . . ?
N1 Y1 C14 95.5(3) . . ?
C13 Y1 C14 31.3(3) . . ?
N3 Y1 C23 87.5(3) . . ?
N1 Y1 C23 117.8(3) . . ?
C13 Y1 C23 110.5(3) . . ?
C14 Y1 C23 135.0(3) . . ?
N3 Y1 C24 80.9(3) . . ?
N1 Y1 C24 87.5(3) . . ?
C13 Y1 C24 141.3(3) . . ?
C14 Y1 C24 156.4(3) . . ?
C23 Y1 C24 31.3(3) . . ?
N3 Y1 C26 131.9(2) . . ?
N1 Y1 C26 108.7(3) . . ?
C13 Y1 C26 118.9(3) . . ?
C14 Y1 C26 146.3(3) . . ?
C23 Y1 C26 51.1(3) . . ?
C24 Y1 C26 51.0(3) . . ?
N3 Y1 C25 106.8(3) . . ?
N1 Y1 C25 82.7(3) . . ?
C13 Y1 C25 148.9(3) . . ?
C14 Y1 C25 172.4(3) . . ?
C23 Y1 C25 51.4(3) . . ?
C24 Y1 C25 31.1(3) . . ?
C26 Y1 C25 30.5(3) . . ?
N3 Y1 C17 127.1(2) . . ?
N1 Y1 C17 128.1(3) . . ?
C13 Y1 C17 31.8(3) . . ?
C14 Y1 C17 51.5(3) . . ?
C23 Y1 C17 113.1(3) . . ?
C24 Y1 C17 139.8(3) . . ?
C26 Y1 C17 94.9(3) . . ?
C25 Y1 C17 124.4(3) . . ?
N3 Y1 C15 98.3(3) . . ?
N1 Y1 C15 81.3(3) . . ?
C13 Y1 C15 50.7(3) . . ?
C14 Y1 C15 31.2(3) . . ?
C23 Y1 C15 160.7(3) . . ?
C24 Y1 C15 167.9(3) . . ?
C26 Y1 C15 129.1(3) . . ?
C25 Y1 C15 141.3(3) . . ?
C17 Y1 C15 49.2(3) . . ?
N3 Y1 C16 127.4(2) . . ?
N1 Y1 C16 99.0(3) . . ?
C13 Y1 C16 51.5(3) . . ?
C14 Y1 C16 51.4(3) . . ?
C23 Y1 C16 138.3(3) . . ?
C24 Y1 C16 151.1(3) . . ?
C26 Y1 C16 100.6(3) . . ?
C25 Y1 C16 121.4(3) . . ?
C17 Y1 C16 29.9(3) . . ?
C15 Y1 C16 29.7(3) . . ?
N3 Y1 C27 117.3(3) . . ?
N1 Y1 C27 132.8(3) . . ?
C13 Y1 C27 100.4(3) . . ?
C14 Y1 C27 131.6(3) . . ?
C23 Y1 C27 30.2(3) . . ?
C24 Y1 C27 50.5(3) . . ?
C26 Y1 C27 30.8(3) . . ?
C25 Y1 C27 50.4(3) . . ?
C17 Y1 C27 89.3(3) . . ?
C15 Y1 C27 137.5(3) . . ?
C16 Y1 C27 109.3(3) . . ?
N6 Y2 N8 64.9(2) . . ?
N6 Y2 C46 116.5(3) . . ?
N8 Y2 C46 132.3(3) . . ?
N6 Y2 C47 88.5(3) . . ?
N8 Y2 C47 117.0(3) . . ?
C46 Y2 C47 28.6(3) . . ?
N6 Y2 C36 125.1(3) . . ?
N8 Y2 C36 130.0(3) . . ?
C46 Y2 C36 90.1(3) . . ?
C47 Y2 C36 112.3(3) . . ?
N6 Y2 C37 94.2(2) . . ?
N8 Y2 C37 125.1(2) . . ?
C46 Y2 C37 102.6(3) . . ?
C47 Y2 C37 112.1(3) . . ?
C36 Y2 C37 31.1(3) . . ?
N6 Y2 C33 78.7(2) . . ?
N8 Y2 C33 94.0(2) . . ?
C46 Y2 C33 133.7(3) . . ?
C47 Y2 C33 137.4(3) . . ?
C36 Y2 C33 51.1(3) . . ?
C37 Y2 C33 31.1(3) . . ?
N6 Y2 C43 80.8(2) . . ?
N8 Y2 C43 88.3(3) . . ?
C46 Y2 C43 48.8(3) . . ?
C47 Y2 C43 29.4(3) . . ?
C36 Y2 C43 138.9(3) . . ?
C37 Y2 C43 140.6(3) . . ?
C33 Y2 C43 156.1(3) . . ?
N6 Y2 C45 131.8(3) . . ?
N8 Y2 C45 108.7(3) . . ?
C46 Y2 C45 31.4(3) . . ?
C47 Y2 C45 50.1(3) . . ?
C36 Y2 C45 96.4(3) . . ?
C37 Y2 C45 121.3(3) . . ?
C33 Y2 C45 147.4(3) . . ?
C43 Y2 C45 51.1(3) . . ?
N6 Y2 C34 97.3(2) . . ?
N8 Y2 C34 79.4(3) . . ?
C46 Y2 C34 140.3(4) . . ?
C47 Y2 C34 163.4(3) . . ?
C36 Y2 C34 51.9(3) . . ?
C37 Y2 C34 52.1(3) . . ?
C33 Y2 C34 31.3(2) . . ?
C43 Y2 C34 167.1(3) . . ?
C45 Y2 C34 129.6(3) . . ?
N6 Y2 C35 127.3(3) . . ?
N8 Y2 C35 100.3(3) . . ?
C46 Y2 C35 110.1(4) . . ?
C47 Y2 C35 137.6(4) . . ?
C36 Y2 C35 31.2(3) . . ?
C37 Y2 C35 51.5(3) . . ?
C33 Y2 C35 50.9(3) . . ?
C43 Y2 C35 151.7(3) . . ?
C45 Y2 C35 100.8(3) . . ?
C34 Y2 C35 31.1(3) . . ?
N6 Y2 C44 105.8(3) . . ?
N8 Y2 C44 82.0(3) . . ?
C46 Y2 C44 50.8(3) . . ?
C47 Y2 C44 50.4(3) . . ?
C36 Y2 C44 127.0(3) . . ?
C37 Y2 C44 151.9(3) . . ?
C33 Y2 C44 171.8(3) . . ?
C43 Y2 C44 31.5(3) . . ?
C45 Y2 C44 31.3(3) . . ?
C34 Y2 C44 140.5(3) . . ?
C35 Y2 C44 122.6(3) . . ?

# start Validation Reply Form

_vrf_PLAT341_Y2bpytz             
;
RESPONSE:Several crystals of the title compound were carefully
tested on the X-rays at 213 K. 
The diffraction quality of the crystals has proven to be moderate
and structure determination was eventually carried out by means of the
best data set collected.
;

_vrf_STRVA01_Y2bpytz             
;
RESPONSE:The crystal structure exhibited inversion twinning  
with a 55:45 domain ratio.  
;

_vrf_PLAT003_Y2bpytz             
;
RESPONSE: The structure is disordered, especially the methyl groups of 
the C5Me5 (Cp*) ligands and the tetraphenylborate counter ion. 
Soft restraints were used to handle the disorder of these groups. 
;

_vrf_PLAT606_Y2bpytz             
;
RESPONSE: The structure contains an area of disordered 
solvent molecules; attempts to model it with a chemically reasonable 
geometry were unsuccessful. Therefore, the SQUEEZE procedure of PLATON 
(A.L.Spek (2015) Acta Cryst. C71, 9-18) was employed to remove the 
contribution of the electron density associated with those solvent 
molecules from the intensity data. The solvent-free model and intensity 
data were used for the final results reported here. 
;
_vrf_PLAT869_Y2bpytz             
; 
RESPONSE:See comment above (PLAT606).
;
_vrf_PLAT933_Y2bpytz             
;
RESPONSE: Those discordant reflections with error/esd > 10
 have been removed from the refinement.
;
# end Validation Reply Form




####################################################################### 
# 
# 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_Dy2bpytz
_database_code_depnum_ccdc_archive 'CCDC 2158050'
loop_
_audit_author_name
_audit_author_address
'Alexandros A. Kitos'
;University of Ottawa
Canada
;
_audit_update_record             
;
2022-03-12 deposited with the CCDC.	2023-06-16 downloaded from the CCDC.
;
#=============================================================
# CHEMICAL DATA

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H74 Dy2 N8, C24 H20 B'
_chemical_formula_sum            'C76 H94 B Dy2 N8'
_chemical_formula_weight         1455.40

#=============================================================
# CRYSTAL DATA

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'
B B 0.0013 0.0007 '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'

_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                   33.8626(15)
_cell_length_b                   17.5484(8)
_cell_length_c                   12.9964(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7722.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    9998
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      26.60

_exptl_crystal_description       block
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_F_000             2972
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.963
_shelx_estimated_absorpt_T_min   0.650
_shelx_estimated_absorpt_T_max   0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3837
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

#=============================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω and φ scans'
_diffrn_reflns_number            68035
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.950
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.983

#=============================================================
# REFINEMENT DATA 

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_reflns_number_total             16464
_reflns_number_gt                13032
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.870
_reflns_Friedel_fraction_max     0.952
_reflns_Friedel_fraction_full    0.965
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16464
_refine_ls_number_parameters     809
_refine_ls_number_restraints     409
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.1629
_refine_ls_wR_factor_gt          0.1502
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0666P)²+33.9808P] where P=(Fo²+2Fc²)/3'
_refine_diff_density_max         2.819
_refine_diff_density_min         -3.287
_refine_diff_density_rms         0.147

#=============================================================
# GENERAL COMPUTING 

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

#=============================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Dy1 Dy 0.41661(2) 0.75880(3) 0.61022(5) 0.03288(16) Uani 1 1 d . . . . .
Dy2 Dy 0.56869(2) 0.73751(3) 0.18659(4) 0.03284(16) Uani 1 1 d . . . . .
C1 C 0.3188(6) 0.7678(13) 0.4678(18) 0.069(6) Uani 1 1 d . . . . .
H1A H 0.326436 0.758558 0.538671 0.103 Uiso 1 1 calc R U . . .
H1B H 0.299959 0.729263 0.446308 0.103 Uiso 1 1 calc R U . . .
H1C H 0.306782 0.817777 0.462260 0.103 Uiso 1 1 calc R U . . .
C2 C 0.3541(5) 0.7642(9) 0.4011(13) 0.047(4) Uani 1 1 d . . . . .
C3 C 0.3562(4) 0.7697(9) 0.2933(13) 0.045(4) Uani 1 1 d . U . . .
H3 H 0.334483 0.774184 0.248578 0.054 Uiso 1 1 calc R U . . .
C4 C 0.3927(4) 0.7677(10) 0.2662(12) 0.045(4) Uani 1 1 d . . . . .
C5 C 0.4098(6) 0.7729(13) 0.1607(13) 0.070(6) Uani 1 1 d . U . . .
H5A H 0.389632 0.760966 0.110340 0.106 Uiso 1 1 calc R U . . .
H5B H 0.431463 0.736989 0.154244 0.106 Uiso 1 1 calc R U . . .
H5C H 0.419537 0.824186 0.149027 0.106 Uiso 1 1 calc R U . . .
C6 C 0.4565(4) 0.7559(7) 0.3749(11) 0.031(3) Uani 1 1 d . . . . .
C7 C 0.5297(4) 0.7513(7) 0.4208(12) 0.034(3) Uani 1 1 d . . . . .
C8 C 0.5747(5) 0.7733(12) 0.6343(14) 0.063(5) Uani 1 1 d . . . . .
H8A H 0.560853 0.821661 0.634062 0.095 Uiso 1 1 calc R U . . .
H8B H 0.596105 0.775173 0.683844 0.095 Uiso 1 1 calc R U . . .
H8C H 0.556534 0.732865 0.652850 0.095 Uiso 1 1 calc R U . . .
C9 C 0.5911(5) 0.7582(9) 0.5296(14) 0.048(4) Uani 1 1 d . . . . .
C10 C 0.6303(5) 0.7522(9) 0.5040(14) 0.045(4) Uani 1 1 d . . . . .
H10 H 0.652003 0.754452 0.549157 0.054 Uiso 1 1 calc R U . . .
C11 C 0.6315(4) 0.7419(8) 0.3969(12) 0.037(3) Uani 1 1 d . . . . .
C12 C 0.6664(4) 0.7350(10) 0.3286(16) 0.052(5) Uani 1 1 d . . . . .
H12A H 0.684785 0.698417 0.357517 0.078 Uiso 1 1 calc R U . . .
H12B H 0.679223 0.784214 0.322530 0.078 Uiso 1 1 calc R U . . .
H12C H 0.657995 0.717872 0.261120 0.078 Uiso 1 1 calc R U . . .
C13 C 0.4452(5) 0.8745(7) 0.7092(10) 0.035(3) Uani 1 1 d . U . . .
C14 C 0.4380(4) 0.9026(7) 0.6096(16) 0.042(3) Uani 1 1 d . U . . .
C15 C 0.3962(5) 0.9062(7) 0.5957(15) 0.046(3) Uani 1 1 d . U . . .
C16 C 0.3783(5) 0.8809(8) 0.6826(15) 0.049(3) Uani 1 1 d . U . . .
C17 C 0.4078(5) 0.8624(7) 0.7546(13) 0.042(3) Uani 1 1 d . U . . .
C18 C 0.4845(5) 0.8646(9) 0.7542(13) 0.051(4) Uani 1 1 d . U . . .
H18A H 0.502600 0.900791 0.723527 0.076 Uiso 1 1 calc R U . . .
H18B H 0.493687 0.813148 0.741161 0.076 Uiso 1 1 calc R U . . .
H18C H 0.483093 0.873209 0.827856 0.076 Uiso 1 1 calc R U . . .
C19 C 0.4667(5) 0.9330(8) 0.5295(13) 0.047(4) Uani 1 1 d . U . . .
H19A H 0.493488 0.921003 0.550042 0.071 Uiso 1 1 calc R U . . .
H19B H 0.463677 0.987791 0.523787 0.071 Uiso 1 1 calc R U . . .
H19C H 0.461102 0.909509 0.463477 0.071 Uiso 1 1 calc R U . . .
C20 C 0.3751(6) 0.9408(10) 0.5046(17) 0.071(5) Uani 1 1 d . U . . .
H20A H 0.378585 0.995675 0.505427 0.107 Uiso 1 1 calc R U . . .
H20B H 0.347165 0.928843 0.508485 0.107 Uiso 1 1 calc R U . . .
H20C H 0.385970 0.920185 0.441438 0.107 Uiso 1 1 calc R U . . .
C21 C 0.3350(5) 0.8849(11) 0.7110(18) 0.078(6) Uani 1 1 d . U . . .
H21A H 0.328893 0.845226 0.760482 0.118 Uiso 1 1 calc R U . . .
H21B H 0.319024 0.877667 0.649690 0.118 Uiso 1 1 calc R U . . .
H21C H 0.329178 0.934308 0.740826 0.118 Uiso 1 1 calc R U . . .
C22 C 0.4017(7) 0.8472(9) 0.8665(12) 0.064(5) Uani 1 1 d . U . . .
H22A H 0.394856 0.894393 0.901173 0.096 Uiso 1 1 calc R U . . .
H22B H 0.425761 0.826744 0.895932 0.096 Uiso 1 1 calc R U . . .
H22C H 0.380424 0.810728 0.875114 0.096 Uiso 1 1 calc R U . . .
C23 C 0.4473(4) 0.6303(7) 0.6729(12) 0.037(3) Uani 1 1 d . U . . .
C24 C 0.4257(6) 0.6116(9) 0.5889(14) 0.053(5) Uani 1 1 d . U . . .
C25 C 0.3857(5) 0.6204(8) 0.6137(19) 0.058(4) Uani 1 1 d . U . . .
C26 C 0.3826(5) 0.6455(8) 0.7129(13) 0.047(4) Uani 1 1 d . U . . .
C27 C 0.4216(5) 0.6514(8) 0.7526(13) 0.040(3) Uani 1 1 d . U . . .
C28 C 0.4912(5) 0.6245(11) 0.693(2) 0.084(6) Uani 1 1 d . U . . .
H28A H 0.496531 0.579213 0.733751 0.127 Uiso 1 1 calc R U . . .
H28B H 0.499974 0.669202 0.730583 0.127 Uiso 1 1 calc R U . . .
H28C H 0.505234 0.621207 0.628274 0.127 Uiso 1 1 calc R U . . .
C29 C 0.4429(8) 0.5778(11) 0.4889(16) 0.088(7) Uani 1 1 d . U . . .
H29A H 0.466078 0.606556 0.468754 0.132 Uiso 1 1 calc R U . . .
H29B H 0.423229 0.580551 0.434740 0.132 Uiso 1 1 calc R U . . .
H29C H 0.450136 0.524999 0.500416 0.132 Uiso 1 1 calc R U . . .
C30 C 0.3519(8) 0.5944(14) 0.545(2) 0.112(9) Uani 1 1 d . U . . .
H30A H 0.346592 0.633306 0.493347 0.168 Uiso 1 1 calc R U . . .
H30B H 0.328416 0.586214 0.585915 0.168 Uiso 1 1 calc R U . . .
H30C H 0.359159 0.547300 0.510566 0.168 Uiso 1 1 calc R U . . .
C31 C 0.3444(7) 0.6578(14) 0.772(2) 0.098(8) Uani 1 1 d . U . . .
H31A H 0.326870 0.690139 0.732365 0.147 Uiso 1 1 calc R U . . .
H31B H 0.350158 0.682034 0.837500 0.147 Uiso 1 1 calc R U . . .
H31C H 0.331720 0.609024 0.784317 0.147 Uiso 1 1 calc R U . . .
C32 C 0.4310(6) 0.6674(12) 0.8632(15) 0.069(6) Uani 1 1 d . U . . .
H32A H 0.438933 0.620489 0.896883 0.104 Uiso 1 1 calc R U . . .
H32B H 0.407791 0.687842 0.897209 0.104 Uiso 1 1 calc R U . . .
H32C H 0.452331 0.704120 0.867142 0.104 Uiso 1 1 calc R U . . .
C33 C 0.5945(4) 0.8833(8) 0.1962(15) 0.038(3) Uani 1 1 d . U . . .
C34 C 0.5524(4) 0.8849(7) 0.1839(14) 0.035(3) Uani 1 1 d . U . . .
C35 C 0.5428(4) 0.8562(8) 0.0866(9) 0.032(3) Uani 1 1 d . U . . .
C36 C 0.5773(4) 0.8356(10) 0.0352(12) 0.043(4) Uani 1 1 d . U . . .
C37 C 0.6100(4) 0.8524(8) 0.0973(15) 0.048(4) Uani 1 1 d . U . . .
C38 C 0.6179(6) 0.9159(10) 0.2829(16) 0.069(5) Uani 1 1 d . U . . .
H38A H 0.608010 0.896003 0.347610 0.103 Uiso 1 1 calc R U . . .
H38B H 0.615393 0.971014 0.282601 0.103 Uiso 1 1 calc R U . . .
H38C H 0.645432 0.902054 0.274940 0.103 Uiso 1 1 calc R U . . .
C39 C 0.5246(5) 0.9188(7) 0.2619(13) 0.048(4) Uani 1 1 d . U . . .
H39A H 0.498821 0.895430 0.255010 0.073 Uiso 1 1 calc R U . . .
H39B H 0.522467 0.973239 0.250407 0.073 Uiso 1 1 calc R U . . .
H39C H 0.534777 0.909554 0.330604 0.073 Uiso 1 1 calc R U . . .
C40 C 0.5022(5) 0.8494(10) 0.0407(14) 0.054(4) Uani 1 1 d . U . . .
H40A H 0.498103 0.890136 -0.008658 0.081 Uiso 1 1 calc R U . . .
H40B H 0.482551 0.853091 0.094834 0.081 Uiso 1 1 calc R U . . .
H40C H 0.499628 0.800595 0.006231 0.081 Uiso 1 1 calc R U . . .
C41 C 0.5809(7) 0.8190(14) -0.0801(16) 0.079(6) Uani 1 1 d . U . . .
H41A H 0.568545 0.770433 -0.095432 0.118 Uiso 1 1 calc R U . . .
H41B H 0.608557 0.817112 -0.099168 0.118 Uiso 1 1 calc R U . . .
H41C H 0.567814 0.859018 -0.118762 0.118 Uiso 1 1 calc R U . . .
C42 C 0.6532(5) 0.8466(12) 0.0704(16) 0.075(6) Uani 1 1 d . U . . .
H42A H 0.668958 0.861156 0.129438 0.113 Uiso 1 1 calc R U . . .
H42B H 0.658968 0.880307 0.013212 0.113 Uiso 1 1 calc R U . . .
H42C H 0.659351 0.794523 0.051122 0.113 Uiso 1 1 calc R U . . .
C43 C 0.5534(6) 0.5898(8) 0.2144(12) 0.048(4) Uani 1 1 d . U . . .
C44 C 0.5339(5) 0.6106(9) 0.1285(14) 0.049(4) Uani 1 1 d . U . . .
C45 C 0.5597(6) 0.6263(10) 0.0519(14) 0.057(5) Uani 1 1 d . U . . .
C46 C 0.5997(5) 0.6182(9) 0.0864(13) 0.049(4) Uani 1 1 d . U . . .
C47 C 0.5947(5) 0.5933(7) 0.1914(18) 0.048(4) Uani 1 1 d . U . . .
C48 C 0.5360(7) 0.5619(11) 0.3133(16) 0.081(6) Uani 1 1 d . U . . .
H48A H 0.508830 0.578696 0.318416 0.121 Uiso 1 1 calc R U . . .
H48B H 0.551062 0.582208 0.370614 0.121 Uiso 1 1 calc R U . . .
H48C H 0.536985 0.506660 0.314903 0.121 Uiso 1 1 calc R U . . .
C49 C 0.4884(6) 0.6072(12) 0.115(2) 0.099(7) Uani 1 1 d . U . . .
H49A H 0.481353 0.561253 0.077369 0.148 Uiso 1 1 calc R U . . .
H49B H 0.479549 0.651448 0.076413 0.148 Uiso 1 1 calc R U . . .
H49C H 0.475761 0.606611 0.181732 0.148 Uiso 1 1 calc R U . . .
C50 C 0.5487(8) 0.6376(15) -0.0629(18) 0.103(8) Uani 1 1 d . U . . .
H50A H 0.544705 0.588292 -0.095016 0.155 Uiso 1 1 calc R U . . .
H50B H 0.569897 0.664322 -0.097743 0.155 Uiso 1 1 calc R U . . .
H50C H 0.524577 0.667243 -0.067811 0.155 Uiso 1 1 calc R U . . .
C51 C 0.6372(7) 0.6255(14) 0.028(2) 0.100(8) Uani 1 1 d . U . . .
H51A H 0.642440 0.578371 -0.008452 0.150 Uiso 1 1 calc R U . . .
H51B H 0.658653 0.636041 0.075254 0.150 Uiso 1 1 calc R U . . .
H51C H 0.634895 0.666962 -0.021077 0.150 Uiso 1 1 calc R U . . .
C52 C 0.6291(7) 0.5674(12) 0.2593(19) 0.087(7) Uani 1 1 d . U . . .
H52A H 0.626837 0.590983 0.326498 0.130 Uiso 1 1 calc R U . . .
H52B H 0.653846 0.582247 0.227689 0.130 Uiso 1 1 calc R U . . .
H52C H 0.628299 0.512374 0.266713 0.130 Uiso 1 1 calc R U . . .
C53 C 0.2041(4) 0.6549(8) 0.6749(11) 0.040(3) Uani 1 1 d . U . . .
C54 C 0.1779(5) 0.6900(10) 0.7432(11) 0.051(4) Uani 1 1 d . U . . .
H54 H 0.158155 0.660252 0.774143 0.061 Uiso 1 1 calc R U . . .
C55 C 0.1799(6) 0.7679(10) 0.7675(14) 0.062(5) Uani 1 1 d . U . . .
H55 H 0.161557 0.789380 0.813298 0.075 Uiso 1 1 calc R U . . .
C56 C 0.2074(6) 0.8104(12) 0.7262(16) 0.076(6) Uani 1 1 d . U . . .
H56 H 0.209378 0.862172 0.744224 0.091 Uiso 1 1 calc R U . . .
C57 C 0.2342(5) 0.7783(12) 0.6541(17) 0.074(6) Uani 1 1 d . U . . .
H57 H 0.252543 0.809474 0.619725 0.088 Uiso 1 1 calc R U . . .
C58 C 0.2332(4) 0.7018(9) 0.6353(14) 0.057(4) Uani 1 1 d . U . . .
H58 H 0.252957 0.680256 0.593798 0.068 Uiso 1 1 calc R U . . .
C60 C 0.2245(5) 0.5475(10) 0.5381(12) 0.051(4) Uani 1 1 d . U . . .
C61 C 0.2157(5) 0.5903(11) 0.4515(14) 0.065(5) Uani 1 1 d . U . . .
H61 H 0.196733 0.629099 0.457966 0.078 Uiso 1 1 calc R U . . .
C62 C 0.2331(6) 0.5796(13) 0.3551(16) 0.080(6) Uani 1 1 d . U . . .
H62 H 0.225631 0.610511 0.299372 0.096 Uiso 1 1 calc R U . . .
C63 C 0.2604(6) 0.5254(12) 0.3422(16) 0.072(5) Uani 1 1 d . U . . .
H63 H 0.271737 0.516801 0.277242 0.087 Uiso 1 1 calc R U . . .
C64 C 0.2715(6) 0.4830(12) 0.4251(15) 0.070(5) Uani 1 1 d . U . . .
H64 H 0.290575 0.444562 0.416642 0.084 Uiso 1 1 calc R U . . .
C65 C 0.2553(5) 0.4952(10) 0.5219(15) 0.058(4) Uani 1 1 d . U . . .
H65 H 0.265161 0.467622 0.578220 0.070 Uiso 1 1 calc R U . . .
C66 C 0.2248(4) 0.5156(10) 0.7423(14) 0.052(4) Uani 1 1 d . U . . .
C67 C 0.2236(6) 0.4338(12) 0.7444(17) 0.071(5) Uani 1 1 d . U . . .
H67 H 0.208780 0.406622 0.695529 0.085 Uiso 1 1 calc R U . . .
C68 C 0.2446(6) 0.3959(13) 0.8189(15) 0.068(5) Uani 1 1 d . U . . .
H68 H 0.245910 0.342465 0.814200 0.082 Uiso 1 1 calc R U . . .
C69 C 0.2635(6) 0.4295(12) 0.8984(19) 0.077(5) Uani 1 1 d . U . . .
H69 H 0.275811 0.399723 0.949243 0.092 Uiso 1 1 calc R U . . .
C70 C 0.2645(7) 0.5074(14) 0.904(2) 0.095(7) Uani 1 1 d . U . . .
H70 H 0.275743 0.532564 0.961007 0.115 Uiso 1 1 calc R U . . .
C71 C 0.2478(6) 0.5481(12) 0.8213(16) 0.073(6) Uani 1 1 d . U . . .
H71 H 0.252283 0.600918 0.818608 0.088 Uiso 1 1 calc R U . . .
C72 C 0.1561(4) 0.5363(8) 0.6472(11) 0.040(3) Uani 1 1 d . U . . .
C73 C 0.1339(5) 0.5316(10) 0.5551(14) 0.060(5) Uani 1 1 d . U . . .
H73 H 0.146681 0.538550 0.491537 0.072 Uiso 1 1 calc R U . . .
C74 C 0.0938(6) 0.5169(11) 0.5568(15) 0.069(5) Uani 1 1 d . U . . .
H74 H 0.079829 0.517417 0.494418 0.083 Uiso 1 1 calc R U . . .
C75 C 0.0740(5) 0.5017(10) 0.6446(15) 0.060(5) Uani 1 1 d . U . . .
H75 H 0.046678 0.492272 0.644491 0.072 Uiso 1 1 calc R U . . .
C76 C 0.0955(6) 0.5008(12) 0.7338(17) 0.075(6) Uani 1 1 d . U . . .
H76 H 0.082631 0.489490 0.796053 0.090 Uiso 1 1 calc R U . . .
C77 C 0.1368(5) 0.5164(11) 0.7353(15) 0.064(5) Uani 1 1 d . U . . .
H77 H 0.150881 0.512969 0.797525 0.077 Uiso 1 1 calc R U . . .
B B 0.2026(5) 0.5610(10) 0.6516(13) 0.042(4) Uani 1 1 d . . . . .
N1 N 0.3897(3) 0.7607(7) 0.4375(10) 0.037(3) Uani 1 1 d . . . . .
N2 N 0.4149(4) 0.7608(7) 0.3549(11) 0.039(3) Uani 1 1 d . . . . .
N3 N 0.4656(3) 0.7579(6) 0.4748(9) 0.032(2) Uani 1 1 d . . . . .
N4 N 0.5057(3) 0.7557(6) 0.4996(10) 0.029(3) Uani 1 1 d . . . . .
N5 N 0.5202(3) 0.7463(6) 0.3209(9) 0.028(2) Uani 1 1 d . U . . .
N6 N 0.4806(4) 0.7498(7) 0.2960(10) 0.040(3) Uani 1 1 d . . . . .
N7 N 0.5712(3) 0.7492(7) 0.4411(11) 0.032(3) Uani 1 1 d . . . . .
N8 N 0.5963(4) 0.7408(6) 0.3562(10) 0.037(3) Uani 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
Dy1 N3 2.419(12) . ?
Dy1 N1 2.423(13) . ?
Dy1 C13 2.591(13) . ?
Dy1 C23 2.613(13) . ?
Dy1 C24 2.616(15) . ?
Dy1 C14 2.626(13) . ?
Dy1 C17 2.630(15) . ?
Dy1 C25 2.645(13) . ?
Dy1 C27 2.646(14) . ?
Dy1 C26 2.657(14) . ?
Dy1 C16 2.676(15) . ?
Dy1 C15 2.683(14) . ?
Dy2 N8 2.395(13) . ?
Dy2 N5 2.402(12) . ?
Dy2 C35 2.606(13) . ?
Dy2 C44 2.629(16) . ?
Dy2 C36 2.630(17) . ?
Dy2 C45 2.639(18) . ?
Dy2 C34 2.644(12) . ?
Dy2 C43 2.667(15) . ?
Dy2 C46 2.680(15) . ?
Dy2 C47 2.681(13) . ?
Dy2 C33 2.706(14) . ?
Dy2 C37 2.713(15) . ?
C1 C2 1.48(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 N1 1.296(19) . ?
C2 C3 1.41(2) . ?
C3 C4 1.29(2) . ?
C3 H3 0.9400 . ?
C4 N2 1.38(2) . ?
C4 C5 1.49(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 N6 1.32(2) . ?
C6 N3 1.335(18) . ?
C6 N2 1.433(18) . ?
C7 N4 1.309(19) . ?
C7 N5 1.340(19) . ?
C7 N7 1.430(19) . ?
C8 C9 1.49(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 N7 1.34(2) . ?
C9 C10 1.37(2) . ?
C10 C11 1.40(2) . ?
C10 H10 0.9400 . ?
C11 N8 1.307(19) . ?
C11 C12 1.48(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 C14 1.41(2) . ?
C13 C17 1.41(2) . ?
C13 C18 1.46(2) . ?
C14 C15 1.43(2) . ?
C14 C19 1.52(2) . ?
C15 C16 1.36(2) . ?
C15 C20 1.51(2) . ?
C16 C17 1.41(2) . ?
C16 C21 1.52(2) . ?
C17 C22 1.49(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 C24 1.35(2) . ?
C23 C27 1.40(2) . ?
C23 C28 1.51(2) . ?
C24 C25 1.40(2) . ?
C24 C29 1.54(2) . ?
C25 C26 1.37(3) . ?
C25 C30 1.52(3) . ?
C26 C27 1.42(2) . ?
C26 C31 1.52(2) . ?
C27 C32 1.50(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 C34 1.435(18) . ?
C33 C37 1.49(3) . ?
C33 C38 1.49(2) . ?
C34 C35 1.40(2) . ?
C34 C39 1.50(2) . ?
C35 C36 1.392(19) . ?
C35 C40 1.51(2) . ?
C36 C37 1.40(2) . ?
C36 C41 1.53(3) . ?
C37 C42 1.51(2) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C43 C44 1.35(2) . ?
C43 C47 1.43(2) . ?
C43 C48 1.50(2) . ?
C44 C45 1.35(2) . ?
C44 C49 1.55(2) . ?
C45 C46 1.44(3) . ?
C45 C50 1.55(3) . ?
C46 C47 1.44(3) . ?
C46 C51 1.48(3) . ?
C47 C52 1.53(3) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 H51C 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C53 C58 1.38(2) . ?
C53 C54 1.40(2) . ?
C53 B 1.68(2) . ?
C54 C55 1.40(2) . ?
C54 H54 0.9400 . ?
C55 C56 1.31(3) . ?
C55 H55 0.9400 . ?
C56 C57 1.42(3) . ?
C56 H56 0.9400 . ?
C57 C58 1.36(3) . ?
C57 H57 0.9400 . ?
C58 H58 0.9400 . ?
C60 C61 1.39(2) . ?
C60 C65 1.40(2) . ?
C60 B 1.67(2) . ?
C61 C62 1.40(3) . ?
C61 H61 0.9400 . ?
C62 C63 1.34(3) . ?
C62 H62 0.9400 . ?
C63 C64 1.36(3) . ?
C63 H63 0.9400 . ?
C64 C65 1.39(3) . ?
C64 H64 0.9400 . ?
C65 H65 0.9400 . ?
C66 C71 1.41(2) . ?
C66 C67 1.44(3) . ?
C66 B 1.61(2) . ?
C67 C68 1.37(3) . ?
C67 H67 0.9400 . ?
C68 C69 1.35(3) . ?
C68 H68 0.9400 . ?
C69 C70 1.37(3) . ?
C69 H69 0.9400 . ?
C70 C71 1.41(3) . ?
C70 H70 0.9400 . ?
C71 H71 0.9400 . ?
C72 C77 1.36(2) . ?
C72 C73 1.42(2) . ?
C72 B 1.63(2) . ?
C73 C74 1.38(3) . ?
C73 H73 0.9400 . ?
C74 C75 1.35(2) . ?
C74 H74 0.9400 . ?
C75 C76 1.37(3) . ?
C75 H75 0.9400 . ?
C76 C77 1.43(3) . ?
C76 H76 0.9400 . ?
C77 H77 0.9400 . ?
N1 N2 1.372(18) . ?
N3 N4 1.397(16) . ?
N5 N6 1.379(17) . ?
N7 N8 1.400(18) . ?

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 Dy1 N1 65.4(4) . . ?
N3 Dy1 C13 96.3(4) . . ?
N1 Dy1 C13 126.2(4) . . ?
N3 Dy1 C23 87.0(4) . . ?
N1 Dy1 C23 116.7(4) . . ?
C13 Dy1 C23 111.9(5) . . ?
N3 Dy1 C24 80.5(5) . . ?
N1 Dy1 C24 87.7(5) . . ?
C13 Dy1 C24 141.5(5) . . ?
C23 Dy1 C24 30.0(5) . . ?
N3 Dy1 C14 79.4(5) . . ?
N1 Dy1 C14 95.0(5) . . ?
C13 Dy1 C14 31.3(5) . . ?
C23 Dy1 C14 136.1(5) . . ?
C24 Dy1 C14 156.4(5) . . ?
N3 Dy1 C17 127.0(4) . . ?
N1 Dy1 C17 127.5(5) . . ?
C13 Dy1 C17 31.4(5) . . ?
C23 Dy1 C17 114.8(5) . . ?
C24 Dy1 C17 140.5(5) . . ?
C14 Dy1 C17 50.9(5) . . ?
N3 Dy1 C25 106.1(6) . . ?
N1 Dy1 C25 83.1(6) . . ?
C13 Dy1 C25 149.2(6) . . ?
C23 Dy1 C25 50.2(5) . . ?
C24 Dy1 C25 30.9(5) . . ?
C14 Dy1 C25 172.6(5) . . ?
C17 Dy1 C25 125.3(6) . . ?
N3 Dy1 C27 117.4(5) . . ?
N1 Dy1 C27 133.0(4) . . ?
C13 Dy1 C27 100.8(4) . . ?
C23 Dy1 C27 31.0(5) . . ?
C24 Dy1 C27 50.5(5) . . ?
C14 Dy1 C27 132.0(6) . . ?
C17 Dy1 C27 90.0(5) . . ?
C25 Dy1 C27 50.2(6) . . ?
N3 Dy1 C26 131.1(4) . . ?
N1 Dy1 C26 108.2(5) . . ?
C13 Dy1 C26 119.9(5) . . ?
C23 Dy1 C26 51.0(5) . . ?
C24 Dy1 C26 50.6(5) . . ?
C14 Dy1 C26 147.2(6) . . ?
C17 Dy1 C26 96.3(5) . . ?
C25 Dy1 C26 29.9(6) . . ?
C27 Dy1 C26 31.1(5) . . ?
N3 Dy1 C16 126.4(4) . . ?
N1 Dy1 C16 97.6(5) . . ?
C13 Dy1 C16 51.6(5) . . ?
C23 Dy1 C16 140.8(5) . . ?
C24 Dy1 C16 152.3(5) . . ?
C14 Dy1 C16 50.6(5) . . ?
C17 Dy1 C16 30.7(5) . . ?
C25 Dy1 C16 122.5(5) . . ?
C27 Dy1 C16 110.8(5) . . ?
C26 Dy1 C16 102.3(5) . . ?
N3 Dy1 C15 97.6(5) . . ?
N1 Dy1 C15 79.9(5) . . ?
C13 Dy1 C15 51.4(5) . . ?
C23 Dy1 C15 162.9(5) . . ?
C24 Dy1 C15 167.0(6) . . ?
C14 Dy1 C15 31.2(4) . . ?
C17 Dy1 C15 49.8(5) . . ?
C25 Dy1 C15 141.6(5) . . ?
C27 Dy1 C15 138.7(5) . . ?
C26 Dy1 C15 130.2(5) . . ?
C16 Dy1 C15 29.3(5) . . ?
N8 Dy2 N5 66.2(4) . . ?
N8 Dy2 C35 124.8(4) . . ?
N5 Dy2 C35 94.7(4) . . ?
N8 Dy2 C44 117.3(5) . . ?
N5 Dy2 C44 87.5(5) . . ?
C35 Dy2 C44 112.5(5) . . ?
N8 Dy2 C36 129.0(5) . . ?
N5 Dy2 C36 125.3(4) . . ?
C35 Dy2 C36 30.8(4) . . ?
C44 Dy2 C36 112.9(5) . . ?
N8 Dy2 C45 132.4(5) . . ?
N5 Dy2 C45 116.8(5) . . ?
C35 Dy2 C45 102.7(5) . . ?
C44 Dy2 C45 29.7(5) . . ?
C36 Dy2 C45 90.0(6) . . ?
N8 Dy2 C34 94.0(5) . . ?
N5 Dy2 C34 78.7(4) . . ?
C35 Dy2 C34 30.9(5) . . ?
C44 Dy2 C34 136.9(4) . . ?
C36 Dy2 C34 51.2(5) . . ?
C45 Dy2 C34 133.6(6) . . ?
N8 Dy2 C43 88.5(4) . . ?
N5 Dy2 C43 80.3(4) . . ?
C35 Dy2 C43 141.1(5) . . ?
C44 Dy2 C43 29.5(5) . . ?
C36 Dy2 C43 139.3(5) . . ?
C45 Dy2 C43 49.4(5) . . ?
C34 Dy2 C43 155.7(5) . . ?
N8 Dy2 C46 108.3(4) . . ?
N5 Dy2 C46 132.2(4) . . ?
C35 Dy2 C46 120.9(5) . . ?
C44 Dy2 C46 51.3(6) . . ?
C36 Dy2 C46 96.0(5) . . ?
C45 Dy2 C46 31.3(6) . . ?
C34 Dy2 C46 147.1(5) . . ?
C43 Dy2 C46 51.9(5) . . ?
N8 Dy2 C47 82.7(5) . . ?
N5 Dy2 C47 105.6(5) . . ?
C35 Dy2 C47 151.2(6) . . ?
C44 Dy2 C47 49.8(5) . . ?
C36 Dy2 C47 126.8(6) . . ?
C45 Dy2 C47 49.9(6) . . ?
C34 Dy2 C47 172.8(4) . . ?
C43 Dy2 C47 31.1(5) . . ?
C46 Dy2 C47 31.2(6) . . ?
N8 Dy2 C33 79.0(5) . . ?
N5 Dy2 C33 97.3(4) . . ?
C35 Dy2 C33 51.4(4) . . ?
C44 Dy2 C33 163.4(5) . . ?
C36 Dy2 C33 51.7(5) . . ?
C45 Dy2 C33 140.1(6) . . ?
C34 Dy2 C33 31.1(4) . . ?
C43 Dy2 C33 167.1(5) . . ?
C46 Dy2 C33 129.4(5) . . ?
C47 Dy2 C33 141.7(5) . . ?
N8 Dy2 C37 100.1(5) . . ?
N5 Dy2 C37 128.0(4) . . ?
C35 Dy2 C37 50.7(4) . . ?
C44 Dy2 C37 137.5(6) . . ?
C36 Dy2 C37 30.4(5) . . ?
C45 Dy2 C37 109.0(6) . . ?
C34 Dy2 C37 51.3(4) . . ?
C43 Dy2 C37 151.6(5) . . ?
C46 Dy2 C37 99.8(5) . . ?
C47 Dy2 C37 122.8(5) . . ?
C33 Dy2 C37 31.9(5) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 108.7(14) . . ?
N1 C2 C1 122.8(16) . . ?
C3 C2 C1 128.4(15) . . ?
C4 C3 C2 108.6(14) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
C3 C4 N2 107.3(14) . . ?
C3 C4 C5 128.6(16) . . ?
N2 C4 C5 124.1(14) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N6 C6 N3 128.0(13) . . ?
N6 C6 N2 118.2(13) . . ?
N3 C6 N2 113.8(13) . . ?
N4 C7 N5 127.8(13) . . ?
N4 C7 N7 117.8(13) . . ?
N5 C7 N7 114.4(13) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N7 C9 C10 105.7(16) . . ?
N7 C9 C8 127.8(14) . . ?
C10 C9 C8 126.4(17) . . ?
C9 C10 C11 106.1(15) . . ?
C9 C10 H10 126.9 . . ?
C11 C10 H10 126.9 . . ?
N8 C11 C10 112.1(13) . . ?
N8 C11 C12 119.0(15) . . ?
C10 C11 C12 128.9(14) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C17 106.3(14) . . ?
C14 C13 C18 124.6(15) . . ?
C17 C13 C18 129.0(15) . . ?
C14 C13 Dy1 75.7(8) . . ?
C17 C13 Dy1 75.8(8) . . ?
C18 C13 Dy1 116.5(9) . . ?
C13 C14 C15 107.7(14) . . ?
C13 C14 C19 130.0(15) . . ?
C15 C14 C19 122.0(15) . . ?
C13 C14 Dy1 73.0(7) . . ?
C15 C14 Dy1 76.6(7) . . ?
C19 C14 Dy1 121.0(10) . . ?
C16 C15 C14 108.8(15) . . ?
C16 C15 C20 125.0(16) . . ?
C14 C15 C20 125.9(16) . . ?
C16 C15 Dy1 75.0(9) . . ?
C14 C15 Dy1 72.2(8) . . ?
C20 C15 Dy1 124.4(11) . . ?
C15 C16 C17 108.3(15) . . ?
C15 C16 C21 128.3(18) . . ?
C17 C16 C21 122.4(18) . . ?
C15 C16 Dy1 75.7(9) . . ?
C17 C16 Dy1 72.9(8) . . ?
C21 C16 Dy1 126.3(10) . . ?
C16 C17 C13 108.9(15) . . ?
C16 C17 C22 126.2(17) . . ?
C13 C17 C22 123.9(16) . . ?
C16 C17 Dy1 76.4(9) . . ?
C13 C17 Dy1 72.8(8) . . ?
C22 C17 Dy1 126.0(10) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C27 108.8(13) . . ?
C24 C23 C28 131.0(17) . . ?
C27 C23 C28 119.9(17) . . ?
C24 C23 Dy1 75.1(9) . . ?
C27 C23 Dy1 75.8(8) . . ?
C28 C23 Dy1 120.3(10) . . ?
C23 C24 C25 108.1(15) . . ?
C23 C24 C29 124.6(18) . . ?
C25 C24 C29 127(2) . . ?
C23 C24 Dy1 74.9(9) . . ?
C25 C24 Dy1 75.7(9) . . ?
C29 C24 Dy1 120.9(12) . . ?
C26 C25 C24 109.0(16) . . ?
C26 C25 C30 127(2) . . ?
C24 C25 C30 124(2) . . ?
C26 C25 Dy1 75.5(8) . . ?
C24 C25 Dy1 73.4(8) . . ?
C30 C25 Dy1 124.2(14) . . ?
C25 C26 C27 107.3(15) . . ?
C25 C26 C31 126.0(18) . . ?
C27 C26 C31 126.6(18) . . ?
C25 C26 Dy1 74.6(9) . . ?
C27 C26 Dy1 74.1(8) . . ?
C31 C26 Dy1 121.1(12) . . ?
C23 C27 C26 106.8(14) . . ?
C23 C27 C32 128.7(15) . . ?
C26 C27 C32 124.1(16) . . ?
C23 C27 Dy1 73.2(8) . . ?
C26 C27 Dy1 74.9(8) . . ?
C32 C27 Dy1 123.5(11) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C37 105.1(14) . . ?
C34 C33 C38 127.2(15) . . ?
C37 C33 C38 127.2(14) . . ?
C34 C33 Dy2 72.1(7) . . ?
C37 C33 Dy2 74.3(8) . . ?
C38 C33 Dy2 124.7(11) . . ?
C35 C34 C33 108.9(13) . . ?
C35 C34 C39 127.4(13) . . ?
C33 C34 C39 123.5(14) . . ?
C35 C34 Dy2 73.0(7) . . ?
C33 C34 Dy2 76.8(7) . . ?
C39 C34 Dy2 120.5(9) . . ?
C36 C35 C34 109.5(12) . . ?
C36 C35 C40 123.8(14) . . ?
C34 C35 C40 126.7(13) . . ?
C36 C35 Dy2 75.5(9) . . ?
C34 C35 Dy2 76.1(7) . . ?
C40 C35 Dy2 116.2(9) . . ?
C35 C36 C37 109.3(14) . . ?
C35 C36 C41 125.8(15) . . ?
C37 C36 C41 122.8(15) . . ?
C35 C36 Dy2 73.6(8) . . ?
C37 C36 Dy2 78.1(10) . . ?
C41 C36 Dy2 128.1(14) . . ?
C36 C37 C33 107.3(13) . . ?
C36 C37 C42 128.2(17) . . ?
C33 C37 C42 124.5(16) . . ?
C36 C37 Dy2 71.5(9) . . ?
C33 C37 Dy2 73.8(8) . . ?
C42 C37 Dy2 123.3(11) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C47 107.1(14) . . ?
C44 C43 C48 127.4(19) . . ?
C47 C43 C48 125.3(19) . . ?
C44 C43 Dy2 73.7(10) . . ?
C47 C43 Dy2 75.0(8) . . ?
C48 C43 Dy2 120.7(10) . . ?
C43 C44 C45 110.5(15) . . ?
C43 C44 C49 125(2) . . ?
C45 C44 C49 124.2(19) . . ?
C43 C44 Dy2 76.8(10) . . ?
C45 C44 Dy2 75.5(10) . . ?
C49 C44 Dy2 120.7(11) . . ?
C44 C45 C46 111.0(16) . . ?
C44 C45 C50 126(2) . . ?
C46 C45 C50 122.6(19) . . ?
C44 C45 Dy2 74.7(10) . . ?
C46 C45 Dy2 75.9(9) . . ?
C50 C45 Dy2 124.9(14) . . ?
C45 C46 C47 102.3(15) . . ?
C45 C46 C51 129.8(19) . . ?
C47 C46 C51 127.6(18) . . ?
C45 C46 Dy2 72.8(9) . . ?
C47 C46 Dy2 74.4(8) . . ?
C51 C46 Dy2 121.1(13) . . ?
C43 C47 C46 109.0(15) . . ?
C43 C47 C52 127.6(19) . . ?
C46 C47 C52 123.1(18) . . ?
C43 C47 Dy2 74.0(8) . . ?
C46 C47 Dy2 74.4(8) . . ?
C52 C47 Dy2 123.0(12) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C58 C53 C54 115.1(14) . . ?
C58 C53 B 122.7(13) . . ?
C54 C53 B 121.9(13) . . ?
C53 C54 C55 122.8(15) . . ?
C53 C54 H54 118.6 . . ?
C55 C54 H54 118.6 . . ?
C56 C55 C54 119.8(18) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C55 C56 C57 119.9(19) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C58 C57 C56 119.4(18) . . ?
C58 C57 H57 120.3 . . ?
C56 C57 H57 120.3 . . ?
C57 C58 C53 122.6(15) . . ?
C57 C58 H58 118.7 . . ?
C53 C58 H58 118.7 . . ?
C61 C60 C65 113.0(15) . . ?
C61 C60 B 123.1(14) . . ?
C65 C60 B 123.8(15) . . ?
C60 C61 C62 124.4(18) . . ?
C60 C61 H61 117.8 . . ?
C62 C61 H61 117.8 . . ?
C63 C62 C61 120(2) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C64 118.7(19) . . ?
C62 C63 H63 120.6 . . ?
C64 C63 H63 120.6 . . ?
C63 C64 C65 121.4(18) . . ?
C63 C64 H64 119.3 . . ?
C65 C64 H64 119.3 . . ?
C64 C65 C60 122.1(17) . . ?
C64 C65 H65 119.0 . . ?
C60 C65 H65 119.0 . . ?
C71 C66 C67 114.0(17) . . ?
C71 C66 B 126.2(16) . . ?
C67 C66 B 119.8(16) . . ?
C68 C67 C66 118.9(19) . . ?
C68 C67 H67 120.5 . . ?
C66 C67 H67 120.5 . . ?
C69 C68 C67 125(2) . . ?
C69 C68 H68 117.5 . . ?
C67 C68 H68 117.5 . . ?
C68 C69 C70 119(2) . . ?
C68 C69 H69 120.3 . . ?
C70 C69 H69 120.3 . . ?
C69 C70 C71 117(2) . . ?
C69 C70 H70 121.5 . . ?
C71 C70 H70 121.5 . . ?
C66 C71 C70 125(2) . . ?
C66 C71 H71 117.5 . . ?
C70 C71 H71 117.5 . . ?
C77 C72 C73 116.2(15) . . ?
C77 C72 B 119.9(13) . . ?
C73 C72 B 123.8(13) . . ?
C74 C73 C72 121.2(17) . . ?
C74 C73 H73 119.4 . . ?
C72 C73 H73 119.4 . . ?
C75 C74 C73 122.7(19) . . ?
C75 C74 H74 118.7 . . ?
C73 C74 H74 118.7 . . ?
C74 C75 C76 116.9(17) . . ?
C74 C75 H75 121.5 . . ?
C76 C75 H75 121.5 . . ?
C75 C76 C77 122.1(19) . . ?
C75 C76 H76 119.0 . . ?
C77 C76 H76 119.0 . . ?
C72 C77 C76 120.4(18) . . ?
C72 C77 H77 119.8 . . ?
C76 C77 H77 119.8 . . ?
C66 B C72 110.2(12) . . ?
C66 B C60 111.7(12) . . ?
C72 B C60 111.1(12) . . ?
C66 B C53 109.9(13) . . ?
C72 B C53 107.2(11) . . ?
C60 B C53 106.6(12) . . ?
C2 N1 N2 107.1(13) . . ?
C2 N1 Dy1 133.5(11) . . ?
N2 N1 Dy1 119.4(8) . . ?
N1 N2 C4 108.3(12) . . ?
N1 N2 C6 117.9(12) . . ?
C4 N2 C6 133.8(13) . . ?
C6 N3 N4 116.7(11) . . ?
C6 N3 Dy1 123.3(9) . . ?
N4 N3 Dy1 120.0(8) . . ?
C7 N4 N3 115.1(12) . . ?
C7 N5 N6 117.3(12) . . ?
C7 N5 Dy2 122.9(9) . . ?
N6 N5 Dy2 119.7(9) . . ?
C6 N6 N5 115.1(12) . . ?
C9 N7 N8 112.5(12) . . ?
C9 N7 C7 130.5(14) . . ?
N8 N7 C7 116.9(12) . . ?
C11 N8 N7 103.6(12) . . ?
C11 N8 Dy2 136.8(10) . . ?
N7 N8 Dy2 119.5(9) . . ?

# start Validation Reply Form

_vrf_PLAT342_Dy2bpytz            
;
RESPONSE:Several crystals of the title compound were carefully
tested on the X-rays at 213 K. 
The diffraction quality of the crystals has proven to be moderate
and structure determination was eventually carried out by means of the
best data set collected.
;

_vrf_STRVA01_Dy2bpytz            
;
RESPONSE:The crystal structure exhibited inversion twinning  
with a 53:47 domain ratio.  
;

_vrf_PLAT003_Dy2bpytz            
;
RESPONSE: The structure is disordered, especially the methyl groups of 
the C5Me5 (Cp*) ligands and the tetraphenylborate counter ion. 
Soft restraints were used to handle the disorder of these groups. 
;

_vrf_PLAT083_Dy2bpytz            
;
RESPONSE: The rather high value of wR2 is attributed to the moderate 
quality of the diffraction data of the crystal.
;

_vrf_PLAT606_Dy2bpytz            
;
RESPONSE: The structure contains an area of disordered 
solvent molecules; attempts to model it with a chemically reasonable 
geometry were unsuccessful. Therefore, the SQUEEZE procedure of PLATON 
(A.L.Spek (2015) Acta Cryst. C71, 9-18) was employed to remove the 
contribution of the electron density associated with those solvent 
molecules from the intensity data. The solvent-free model and intensity 
data were used for the final results reported here. 
;
_vrf_PLAT869_Dy2bpytz            
; 
RESPONSE:See comment above (PLAT606).
;
_vrf_PLAT933_Dy2bpytz            
;
RESPONSE: Those discordant reflections with error/esd > 10
 have been removed from the refinement.
;
# end Validation Reply Form



####################################################################### 
# 
# 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_Tb2bpytz
_database_code_depnum_ccdc_archive 'CCDC 2158049'
loop_
_audit_author_name
_audit_author_address
'Alexandros A. Kitos'
;University of Ottawa
Canada
;
_audit_update_record             
;
2022-03-12 deposited with the CCDC.	2023-06-16 downloaded from the CCDC.
;
#=============================================================
# CHEMICAL DATA

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H74 N8 Tb2, C24 H20 B'
_chemical_formula_sum            'C76 H94 B N8 Tb2'
_chemical_formula_weight         1448.24

#=============================================================
# CRYSTAL DATA

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'
B B 0.0013 0.0007 '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'

_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                   33.7796(8)
_cell_length_b                   17.5822(4)
_cell_length_c                   13.0110(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7727.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    9838
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      27.35

_exptl_crystal_description       block
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             2964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    1.858
_shelx_estimated_absorpt_T_min   0.546
_shelx_estimated_absorpt_T_max   0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6729
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

#=============================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω and φ scans'
_diffrn_reflns_number            61262
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.306
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_point_group_measured_fraction_full 0.925

#=============================================================
# REFINEMENT DATA

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_reflns_number_total             14077
_reflns_number_gt                12433
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.772
_reflns_Friedel_fraction_max     0.848
_reflns_Friedel_fraction_full    0.843
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.286(18)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14077
_refine_ls_number_parameters     809
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.0916
_refine_ls_wR_factor_gt          0.0882
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_restrained_S_all      1.167
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.000
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0238P)²+17.1521P] where P=(Fo²+2Fc²)/3'
_refine_diff_density_max         1.599
_refine_diff_density_min         -1.339
_refine_diff_density_rms         0.096

#=============================================================
# GENERAL COMPUTING 

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

#=============================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.41602(2) 0.24058(2) 0.62527(3) 0.02875(10) Uani 1 1 d . . . . .
Tb2 Tb 0.56860(2) 0.26313(2) 0.20046(3) 0.02875(10) Uani 1 1 d . . . . .
C1 C 0.3186(3) 0.2329(8) 0.4841(11) 0.060(4) Uani 1 1 d . U . . .
H1A H 0.326355 0.247417 0.553103 0.090 Uiso 1 1 calc R U . . .
H1B H 0.308041 0.181555 0.484990 0.090 Uiso 1 1 calc R U . . .
H1C H 0.298405 0.267641 0.459248 0.090 Uiso 1 1 calc R U . . .
C2 C 0.3539(3) 0.2361(6) 0.4145(8) 0.040(2) Uani 1 1 d . . . . .
C3 C 0.3550(3) 0.2302(6) 0.3071(8) 0.042(3) Uani 1 1 d . U . . .
H3 H 0.333200 0.225292 0.262665 0.050 Uiso 1 1 calc R U . . .
C4 C 0.3930(3) 0.2330(6) 0.2802(8) 0.040(2) Uani 1 1 d . . . . .
C5 C 0.4101(3) 0.2266(9) 0.1751(8) 0.065(4) Uani 1 1 d . U . . .
H5A H 0.388895 0.223510 0.125094 0.097 Uiso 1 1 calc R U . . .
H5B H 0.426314 0.181109 0.170929 0.097 Uiso 1 1 calc R U . . .
H5C H 0.426310 0.270897 0.160944 0.097 Uiso 1 1 calc R U . . .
C6 C 0.4563(2) 0.2434(5) 0.3893(7) 0.0258(18) Uani 1 1 d . . . . .
C7 C 0.5293(3) 0.2486(4) 0.4345(7) 0.0279(19) Uani 1 1 d . . . . .
C8 C 0.5743(3) 0.2231(8) 0.6484(8) 0.058(3) Uani 1 1 d . . . . .
H8A H 0.556339 0.263353 0.668899 0.087 Uiso 1 1 calc R U . . .
H8B H 0.595611 0.219075 0.697975 0.087 Uiso 1 1 calc R U . . .
H8C H 0.560002 0.175238 0.645389 0.087 Uiso 1 1 calc R U . . .
C9 C 0.5912(3) 0.2409(6) 0.5442(8) 0.041(2) Uani 1 1 d . . . . .
C10 C 0.6298(3) 0.2465(6) 0.5173(8) 0.041(2) Uani 1 1 d . . . . .
H10 H 0.651423 0.242959 0.562330 0.050 Uiso 1 1 calc R U . . .
C11 C 0.6320(3) 0.2583(5) 0.4116(7) 0.034(2) Uani 1 1 d . . . . .
C12 C 0.6670(3) 0.2655(6) 0.3441(10) 0.045(3) Uani 1 1 d . . . . .
H12A H 0.681130 0.217531 0.342220 0.068 Uiso 1 1 calc R U . . .
H12B H 0.684310 0.304944 0.370505 0.068 Uiso 1 1 calc R U . . .
H12C H 0.658501 0.278879 0.275158 0.068 Uiso 1 1 calc R U . . .
C13 C 0.4472(3) 0.3692(5) 0.6906(10) 0.040(2) Uani 1 1 d . . . . .
C14 C 0.4252(4) 0.3899(6) 0.6049(9) 0.049(3) Uani 1 1 d . U . . .
C15 C 0.3848(3) 0.3798(5) 0.6302(13) 0.052(3) Uani 1 1 d . . . . .
C16 C 0.3828(3) 0.3537(5) 0.7303(9) 0.047(3) Uani 1 1 d . . . . .
C17 C 0.4219(3) 0.3479(6) 0.7694(9) 0.039(3) Uani 1 1 d . . . . .
C18 C 0.4911(3) 0.3755(8) 0.7051(15) 0.082(4) Uani 1 1 d . U . . .
H18A H 0.497338 0.424336 0.735854 0.124 Uiso 1 1 calc R U . . .
H18B H 0.504141 0.371411 0.638929 0.124 Uiso 1 1 calc R U . . .
H18C H 0.500157 0.335003 0.749807 0.124 Uiso 1 1 calc R U . . .
C19 C 0.4418(5) 0.4223(7) 0.5070(11) 0.080(4) Uani 1 1 d . U . . .
H19A H 0.469023 0.405718 0.498819 0.119 Uiso 1 1 calc R U . . .
H19B H 0.440954 0.477415 0.509954 0.119 Uiso 1 1 calc R U . . .
H19C H 0.426220 0.404695 0.449117 0.119 Uiso 1 1 calc R U . . .
C20 C 0.3502(5) 0.4061(8) 0.5640(13) 0.098(6) Uani 1 1 d . U . . .
H20A H 0.326775 0.411487 0.606498 0.147 Uiso 1 1 calc R U . . .
H20B H 0.345190 0.368736 0.510591 0.147 Uiso 1 1 calc R U . . .
H20C H 0.356540 0.454611 0.532649 0.147 Uiso 1 1 calc R U . . .
C21 C 0.3443(4) 0.3427(8) 0.7886(15) 0.092(6) Uani 1 1 d . . . . .
H21A H 0.334030 0.391898 0.809412 0.138 Uiso 1 1 calc R U . . .
H21B H 0.349093 0.311769 0.849000 0.138 Uiso 1 1 calc R U . . .
H21C H 0.325198 0.317573 0.744543 0.138 Uiso 1 1 calc R U . . .
C22 C 0.4316(4) 0.3330(9) 0.8791(11) 0.073(4) Uani 1 1 d . . . . .
H22A H 0.443498 0.283073 0.885571 0.110 Uiso 1 1 calc R U . . .
H22B H 0.407515 0.335017 0.919729 0.110 Uiso 1 1 calc R U . . .
H22C H 0.449982 0.371300 0.903560 0.110 Uiso 1 1 calc R U . . .
C23 C 0.4450(3) 0.1233(5) 0.7239(6) 0.030(2) Uani 1 1 d . . . . .
C24 C 0.4371(3) 0.0960(5) 0.6209(12) 0.037(2) Uani 1 1 d . . . . .
C25 C 0.3962(3) 0.0931(5) 0.6076(8) 0.033(2) Uani 1 1 d . . . . .
C26 C 0.3775(3) 0.1182(5) 0.6990(11) 0.044(2) Uani 1 1 d . . . . .
C27 C 0.4074(3) 0.1364(5) 0.7706(8) 0.034(2) Uani 1 1 d . . . . .
C28 C 0.4842(3) 0.1346(6) 0.7718(10) 0.049(3) Uani 1 1 d . . . . .
H28A H 0.487487 0.187843 0.789670 0.073 Uiso 1 1 calc R U . . .
H28B H 0.504790 0.119773 0.723775 0.073 Uiso 1 1 calc R U . . .
H28C H 0.486173 0.103805 0.833409 0.073 Uiso 1 1 calc R U . . .
C29 C 0.4660(3) 0.0648(6) 0.5464(9) 0.044(2) Uani 1 1 d . . . . .
H29A H 0.464456 0.009738 0.546468 0.066 Uiso 1 1 calc R U . . .
H29B H 0.492510 0.080499 0.565784 0.066 Uiso 1 1 calc R U . . .
H29C H 0.459990 0.083831 0.478189 0.066 Uiso 1 1 calc R U . . .
C30 C 0.3749(4) 0.0566(7) 0.5191(11) 0.063(3) Uani 1 1 d . . . . .
H30A H 0.383149 0.080448 0.455385 0.095 Uiso 1 1 calc R U . . .
H30B H 0.346575 0.062956 0.527817 0.095 Uiso 1 1 calc R U . . .
H30C H 0.381243 0.002824 0.516977 0.095 Uiso 1 1 calc R U . . .
C31 C 0.3342(3) 0.1146(8) 0.7271(12) 0.075(4) Uani 1 1 d . . . . .
H31A H 0.329846 0.072569 0.774061 0.112 Uiso 1 1 calc R U . . .
H31B H 0.318581 0.107025 0.665442 0.112 Uiso 1 1 calc R U . . .
H31C H 0.326460 0.161812 0.759898 0.112 Uiso 1 1 calc R U . . .
C32 C 0.4011(4) 0.1505(6) 0.8835(8) 0.057(3) Uani 1 1 d . . . . .
H32A H 0.380971 0.189236 0.892583 0.085 Uiso 1 1 calc R U . . .
H32B H 0.425708 0.167562 0.914340 0.085 Uiso 1 1 calc R U . . .
H32C H 0.392609 0.103762 0.916395 0.085 Uiso 1 1 calc R U . . .
C33 C 0.5956(3) 0.4074(5) 0.2016(12) 0.045(2) Uani 1 1 d . . . . .
C34 C 0.5544(4) 0.4114(6) 0.2288(9) 0.055(4) Uani 1 1 d . . . . .
C35 C 0.5341(3) 0.3903(6) 0.1440(9) 0.043(3) Uani 1 1 d . . . . .
C36 C 0.5597(4) 0.3730(7) 0.0657(9) 0.053(3) Uani 1 1 d . U . . .
C37 C 0.5987(3) 0.3826(6) 0.1021(9) 0.046(3) Uani 1 1 d . . . . .
C38 C 0.6291(4) 0.4344(7) 0.2731(12) 0.074(4) Uani 1 1 d . . . . .
H38A H 0.654194 0.414836 0.248483 0.111 Uiso 1 1 calc R U . . .
H38B H 0.624267 0.415799 0.342199 0.111 Uiso 1 1 calc R U . . .
H38C H 0.629863 0.489540 0.273785 0.111 Uiso 1 1 calc R U . . .
C39 C 0.5384(5) 0.4384(7) 0.3302(10) 0.073(4) Uani 1 1 d . . . . .
H39A H 0.544257 0.492016 0.338739 0.109 Uiso 1 1 calc R U . . .
H39B H 0.550628 0.409718 0.385428 0.109 Uiso 1 1 calc R U . . .
H39C H 0.509956 0.430791 0.331943 0.109 Uiso 1 1 calc R U . . .
C40 C 0.4889(3) 0.3937(8) 0.1295(15) 0.088(4) Uani 1 1 d . U . . .
H40A H 0.481727 0.441431 0.097182 0.132 Uiso 1 1 calc R U . . .
H40B H 0.476006 0.389880 0.195913 0.132 Uiso 1 1 calc R U . . .
H40C H 0.480470 0.351738 0.086229 0.132 Uiso 1 1 calc R U . . .
C41 C 0.5481(5) 0.3614(9) -0.0476(11) 0.091(5) Uani 1 1 d . U . . .
H41A H 0.527200 0.323660 -0.052069 0.137 Uiso 1 1 calc R U . . .
H41B H 0.570945 0.344128 -0.086093 0.137 Uiso 1 1 calc R U . . .
H41C H 0.538734 0.409172 -0.075977 0.137 Uiso 1 1 calc R U . . .
C42 C 0.6362(5) 0.3749(9) 0.0406(15) 0.103(6) Uani 1 1 d . . . . .
H42A H 0.637415 0.415089 -0.010380 0.155 Uiso 1 1 calc R U . . .
H42B H 0.636549 0.325882 0.006486 0.155 Uiso 1 1 calc R U . . .
H42C H 0.658872 0.378822 0.086141 0.155 Uiso 1 1 calc R U . . .
C43 C 0.5945(3) 0.1185(5) 0.2080(11) 0.037(2) Uani 1 1 d . . . . .
C44 C 0.5530(2) 0.1163(4) 0.1982(10) 0.0298(17) Uani 1 1 d . . . . .
C45 C 0.5430(2) 0.1435(5) 0.1016(6) 0.028(2) Uani 1 1 d . . . . .
C46 C 0.5773(3) 0.1631(7) 0.0495(8) 0.041(3) Uani 1 1 d . . . . .
C47 C 0.6096(3) 0.1479(5) 0.1136(10) 0.043(3) Uani 1 1 d . . . . .
C48 C 0.6176(4) 0.0850(6) 0.2966(10) 0.061(3) Uani 1 1 d . . . . .
H48A H 0.645664 0.093258 0.285611 0.091 Uiso 1 1 calc R U . . .
H48B H 0.612360 0.030864 0.300979 0.091 Uiso 1 1 calc R U . . .
H48C H 0.609556 0.109412 0.360154 0.091 Uiso 1 1 calc R U . . .
C49 C 0.5247(3) 0.0819(5) 0.2746(9) 0.048(3) Uani 1 1 d . . . . .
H49A H 0.498936 0.105546 0.267267 0.072 Uiso 1 1 calc R U . . .
H49B H 0.534565 0.090402 0.343727 0.072 Uiso 1 1 calc R U . . .
H49C H 0.522473 0.027719 0.262113 0.072 Uiso 1 1 calc R U . . .
C50 C 0.5021(3) 0.1499(6) 0.0566(9) 0.050(3) Uani 1 1 d . . . . .
H50A H 0.497174 0.107087 0.011379 0.075 Uiso 1 1 calc R U . . .
H50B H 0.499948 0.196893 0.017842 0.075 Uiso 1 1 calc R U . . .
H50C H 0.482668 0.149980 0.111596 0.075 Uiso 1 1 calc R U . . .
C51 C 0.5813(4) 0.1802(9) -0.0653(10) 0.064(4) Uani 1 1 d . . . . .
H51A H 0.607903 0.198007 -0.079667 0.096 Uiso 1 1 calc R U . . .
H51B H 0.562351 0.219073 -0.084631 0.096 Uiso 1 1 calc R U . . .
H51C H 0.576177 0.134240 -0.104405 0.096 Uiso 1 1 calc R U . . .
C52 C 0.6534(3) 0.1525(8) 0.0856(11) 0.072(4) Uani 1 1 d . . . . .
H52A H 0.658369 0.122118 0.024720 0.107 Uiso 1 1 calc R U . . .
H52B H 0.669203 0.133224 0.142216 0.107 Uiso 1 1 calc R U . . .
H52C H 0.660539 0.204989 0.072141 0.107 Uiso 1 1 calc R U . . .
C53 C 0.2253(3) 0.4847(6) 0.7574(8) 0.044(2) Uani 1 1 d . . . . .
C54 C 0.2470(4) 0.4501(8) 0.8348(10) 0.065(3) Uani 1 1 d . . . . .
H54 H 0.250006 0.396909 0.834211 0.078 Uiso 1 1 calc R U . . .
C55 C 0.2648(4) 0.4925(9) 0.9143(13) 0.086(5) Uani 1 1 d . . . . .
H55 H 0.277686 0.467645 0.968802 0.103 Uiso 1 1 calc R U . . .
C56 C 0.2631(4) 0.5701(8) 0.9113(13) 0.074(4) Uani 1 1 d . . . . .
H56 H 0.275306 0.598879 0.963244 0.089 Uiso 1 1 calc R U . . .
C57 C 0.2436(3) 0.6059(8) 0.8331(11) 0.066(4) Uani 1 1 d . . . . .
H57 H 0.243400 0.659267 0.829398 0.079 Uiso 1 1 calc R U . . .
C58 C 0.2241(3) 0.5632(7) 0.7590(10) 0.060(3) Uani 1 1 d . . . . .
H58 H 0.209539 0.588689 0.707986 0.072 Uiso 1 1 calc R U . . .
C59 C 0.2246(3) 0.4522(6) 0.5531(8) 0.043(2) Uani 1 1 d . . . . .
C60 C 0.2151(3) 0.4098(8) 0.4664(9) 0.059(3) Uani 1 1 d . . . . .
H60 H 0.195550 0.371986 0.473118 0.071 Uiso 1 1 calc R U . . .
C61 C 0.2323(4) 0.4194(9) 0.3705(10) 0.075(4) Uani 1 1 d . . . . .
H61 H 0.225261 0.387960 0.314999 0.091 Uiso 1 1 calc R U . . .
C62 C 0.2600(4) 0.4759(8) 0.3585(10) 0.069(4) Uani 1 1 d . . . . .
H62 H 0.270907 0.485831 0.293321 0.083 Uiso 1 1 calc R U . . .
C63 C 0.2714(3) 0.5164(8) 0.4393(10) 0.066(4) Uani 1 1 d . . . . .
H63 H 0.291057 0.553782 0.431368 0.079 Uiso 1 1 calc R U . . .
C64 C 0.2545(3) 0.5043(7) 0.5366(10) 0.056(3) Uani 1 1 d . . . . .
H64 H 0.263994 0.532781 0.592600 0.067 Uiso 1 1 calc R U . . .
C65 C 0.2040(2) 0.3449(5) 0.6910(8) 0.039(2) Uani 1 1 d . U . . .
C66 C 0.1776(3) 0.3107(6) 0.7585(8) 0.048(3) Uani 1 1 d . U . . .
H66 H 0.158054 0.340810 0.789907 0.058 Uiso 1 1 calc R U . . .
C67 C 0.1790(4) 0.2336(7) 0.7812(9) 0.059(3) Uani 1 1 d . U . . .
H67 H 0.159832 0.211918 0.824612 0.071 Uiso 1 1 calc R U . . .
C68 C 0.2074(4) 0.1906(8) 0.7416(11) 0.076(4) Uani 1 1 d . U . . .
H68 H 0.209689 0.139416 0.761706 0.091 Uiso 1 1 calc R U . . .
C69 C 0.2339(4) 0.2210(7) 0.6699(11) 0.073(4) Uani 1 1 d . U . . .
H69 H 0.252091 0.189324 0.635891 0.087 Uiso 1 1 calc R U . . .
C70 C 0.2331(3) 0.2944(7) 0.6508(9) 0.057(3) Uani 1 1 d . U . . .
H70 H 0.252877 0.314708 0.608011 0.068 Uiso 1 1 calc R U . . .
C71 C 0.1563(3) 0.4636(5) 0.6610(7) 0.037(2) Uani 1 1 d . . . . .
C72 C 0.1363(3) 0.4826(7) 0.7515(9) 0.061(3) Uani 1 1 d . . . . .
H72 H 0.150446 0.484535 0.813707 0.074 Uiso 1 1 calc R U . . .
C73 C 0.0947(4) 0.4993(8) 0.7514(13) 0.077(4) Uani 1 1 d . . . . .
H73 H 0.081554 0.510895 0.813094 0.092 Uiso 1 1 calc R U . . .
C74 C 0.0740(3) 0.4980(7) 0.6589(10) 0.057(3) Uani 1 1 d . . . . .
H74 H 0.046527 0.506364 0.657965 0.069 Uiso 1 1 calc R U . . .
C75 C 0.0938(4) 0.4845(7) 0.5701(10) 0.063(3) Uani 1 1 d . . . . .
H75 H 0.080032 0.486657 0.507387 0.075 Uiso 1 1 calc R U . . .
C76 C 0.1337(3) 0.4677(7) 0.5699(9) 0.053(3) Uani 1 1 d . . . . .
H76 H 0.146295 0.458662 0.506674 0.064 Uiso 1 1 calc R U . . .
B B 0.2029(3) 0.4377(7) 0.6654(8) 0.037(2) Uani 1 1 d . . . . .
N1 N 0.3890(2) 0.2398(4) 0.4516(6) 0.0324(17) Uani 1 1 d . . . . .
N2 N 0.41466(19) 0.2391(5) 0.3687(6) 0.0306(18) Uani 1 1 d . . . . .
N3 N 0.46529(19) 0.2418(4) 0.4890(6) 0.0282(16) Uani 1 1 d . . . . .
N4 N 0.5051(2) 0.2437(4) 0.5141(6) 0.0297(18) Uani 1 1 d . . . . .
N5 N 0.5201(2) 0.2538(4) 0.3346(6) 0.0270(16) Uani 1 1 d . . . . .
N6 N 0.4801(2) 0.2496(4) 0.3106(6) 0.0309(18) Uani 1 1 d . . . . .
N7 N 0.5709(2) 0.2501(4) 0.4544(7) 0.0284(18) Uani 1 1 d . . . . .
N8 N 0.5955(2) 0.2594(4) 0.3716(6) 0.0310(17) Uani 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 N3 2.432(7) . ?
Tb1 N1 2.436(8) . ?
Tb1 C23 2.620(8) . ?
Tb1 C13 2.635(9) . ?
Tb1 C24 2.641(9) . ?
Tb1 C27 2.648(10) . ?
Tb1 C14 2.657(11) . ?
Tb1 C16 2.661(9) . ?
Tb1 C15 2.666(9) . ?
Tb1 C17 2.668(10) . ?
Tb1 C25 2.687(9) . ?
Tb1 C26 2.691(10) . ?
Tb2 N5 2.399(8) . ?
Tb2 N8 2.406(8) . ?
Tb2 C45 2.613(9) . ?
Tb2 C36 2.626(12) . ?
Tb2 C35 2.627(11) . ?
Tb2 C44 2.635(8) . ?
Tb2 C46 2.653(11) . ?
Tb2 C37 2.662(10) . ?
Tb2 C34 2.677(11) . ?
Tb2 C43 2.691(10) . ?
Tb2 C33 2.696(8) . ?
Tb2 C47 2.701(10) . ?
C1 C2 1.499(16) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 N1 1.285(11) . ?
C2 C3 1.402(14) . ?
C3 C4 1.331(13) . ?
C3 H3 0.9400 . ?
C4 N2 1.369(12) . ?
C4 C5 1.489(14) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 N6 1.307(12) . ?
C6 N3 1.333(12) . ?
C6 N2 1.434(10) . ?
C7 N4 1.320(12) . ?
C7 N5 1.339(12) . ?
C7 N7 1.429(11) . ?
C8 C9 1.503(15) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 C10 1.353(14) . ?
C9 N7 1.364(13) . ?
C10 C11 1.393(14) . ?
C10 H10 0.9400 . ?
C11 N8 1.338(11) . ?
C11 C12 1.478(14) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 C17 1.385(16) . ?
C13 C14 1.389(17) . ?
C13 C18 1.499(14) . ?
C14 C15 1.412(15) . ?
C14 C19 1.505(17) . ?
C15 C16 1.383(19) . ?
C15 C20 1.525(17) . ?
C16 C17 1.419(15) . ?
C16 C21 1.519(16) . ?
C17 C22 1.487(18) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 C27 1.427(13) . ?
C23 C24 1.448(17) . ?
C23 C28 1.477(13) . ?
C24 C25 1.394(12) . ?
C24 C29 1.481(15) . ?
C25 C26 1.416(16) . ?
C25 C30 1.502(15) . ?
C26 C27 1.412(15) . ?
C26 C31 1.508(14) . ?
C27 C32 1.506(15) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 C37 1.370(19) . ?
C33 C34 1.438(15) . ?
C33 C38 1.539(17) . ?
C34 C35 1.351(16) . ?
C34 C39 1.503(16) . ?
C35 C36 1.370(16) . ?
C35 C40 1.540(15) . ?
C36 C37 1.412(17) . ?
C36 C41 1.539(17) . ?
C37 C42 1.504(17) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C43 C44 1.408(11) . ?
C43 C47 1.426(18) . ?
C43 C48 1.512(17) . ?
C44 C45 1.388(15) . ?
C44 C49 1.505(14) . ?
C45 C46 1.386(13) . ?
C45 C50 1.505(13) . ?
C46 C47 1.399(16) . ?
C46 C51 1.530(17) . ?
C47 C52 1.527(13) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 H51C 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C53 C58 1.381(16) . ?
C53 C54 1.387(16) . ?
C53 B 1.640(15) . ?
C54 C55 1.409(17) . ?
C54 H54 0.9400 . ?
C55 C56 1.366(19) . ?
C55 H55 0.9400 . ?
C56 C57 1.37(2) . ?
C56 H56 0.9400 . ?
C57 C58 1.387(16) . ?
C57 H57 0.9400 . ?
C58 H58 0.9400 . ?
C59 C64 1.383(14) . ?
C59 C60 1.390(15) . ?
C59 B 1.654(14) . ?
C60 C61 1.388(16) . ?
C60 H60 0.9400 . ?
C61 C62 1.374(18) . ?
C61 H61 0.9400 . ?
C62 C63 1.327(17) . ?
C62 H62 0.9400 . ?
C63 C64 1.404(17) . ?
C63 H63 0.9400 . ?
C64 H64 0.9400 . ?
C65 C66 1.388(14) . ?
C65 C70 1.425(13) . ?
C65 B 1.665(15) . ?
C66 C67 1.388(16) . ?
C66 H66 0.9400 . ?
C67 C68 1.325(16) . ?
C67 H67 0.9400 . ?
C68 C69 1.400(17) . ?
C68 H68 0.9400 . ?
C69 C70 1.314(16) . ?
C69 H69 0.9400 . ?
C70 H70 0.9400 . ?
C71 C72 1.397(14) . ?
C71 C76 1.412(14) . ?
C71 B 1.640(14) . ?
C72 C73 1.437(16) . ?
C72 H72 0.9400 . ?
C73 C74 1.39(2) . ?
C73 H73 0.9400 . ?
C74 C75 1.355(17) . ?
C74 H74 0.9400 . ?
C75 C76 1.380(15) . ?
C75 H75 0.9400 . ?
C76 H76 0.9400 . ?
N1 N2 1.383(11) . ?
N3 N4 1.385(10) . ?
N5 N6 1.388(10) . ?
N7 N8 1.371(11) . ?

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 Tb1 N1 65.2(2) . . ?
N3 Tb1 C23 96.2(3) . . ?
N1 Tb1 C23 126.2(3) . . ?
N3 Tb1 C13 87.4(3) . . ?
N1 Tb1 C13 117.0(3) . . ?
C23 Tb1 C13 111.6(3) . . ?
N3 Tb1 C24 79.0(3) . . ?
N1 Tb1 C24 94.3(4) . . ?
C23 Tb1 C24 32.0(4) . . ?
C13 Tb1 C24 136.5(3) . . ?
N3 Tb1 C27 127.0(3) . . ?
N1 Tb1 C27 128.1(3) . . ?
C23 Tb1 C27 31.4(3) . . ?
C13 Tb1 C27 114.0(4) . . ?
C24 Tb1 C27 51.6(4) . . ?
N3 Tb1 C14 80.7(3) . . ?
N1 Tb1 C14 87.5(3) . . ?
C23 Tb1 C14 141.6(4) . . ?
C13 Tb1 C14 30.4(4) . . ?
C24 Tb1 C14 156.6(3) . . ?
C27 Tb1 C14 140.1(3) . . ?
N3 Tb1 C16 131.0(3) . . ?
N1 Tb1 C16 108.8(3) . . ?
C23 Tb1 C16 119.7(3) . . ?
C13 Tb1 C16 50.3(3) . . ?
C24 Tb1 C16 147.6(4) . . ?
C27 Tb1 C16 96.0(3) . . ?
C14 Tb1 C16 50.3(3) . . ?
N3 Tb1 C15 106.2(4) . . ?
N1 Tb1 C15 83.1(4) . . ?
C23 Tb1 C15 149.2(4) . . ?
C13 Tb1 C15 50.4(3) . . ?
C24 Tb1 C15 172.4(3) . . ?
C27 Tb1 C15 125.1(4) . . ?
C14 Tb1 C15 30.8(3) . . ?
C16 Tb1 C15 30.1(4) . . ?
N3 Tb1 C17 117.0(3) . . ?
N1 Tb1 C17 133.1(3) . . ?
C23 Tb1 C17 100.6(3) . . ?
C13 Tb1 C17 30.3(4) . . ?
C24 Tb1 C17 132.5(4) . . ?
C27 Tb1 C17 89.7(4) . . ?
C14 Tb1 C17 50.4(4) . . ?
C16 Tb1 C17 30.9(3) . . ?
C15 Tb1 C17 50.5(4) . . ?
N3 Tb1 C25 96.7(3) . . ?
N1 Tb1 C25 79.8(3) . . ?
C23 Tb1 C25 51.4(3) . . ?
C13 Tb1 C25 162.7(3) . . ?
C24 Tb1 C25 30.3(3) . . ?
C27 Tb1 C25 50.7(3) . . ?
C14 Tb1 C25 166.8(4) . . ?
C16 Tb1 C25 131.3(3) . . ?
C15 Tb1 C25 142.1(3) . . ?
C17 Tb1 C25 139.5(4) . . ?
N3 Tb1 C26 126.7(3) . . ?
N1 Tb1 C26 98.4(3) . . ?
C23 Tb1 C26 51.4(3) . . ?
C13 Tb1 C26 139.8(4) . . ?
C24 Tb1 C26 50.8(3) . . ?
C27 Tb1 C26 30.6(3) . . ?
C14 Tb1 C26 151.9(3) . . ?
C16 Tb1 C26 102.2(3) . . ?
C15 Tb1 C26 122.3(3) . . ?
C17 Tb1 C26 110.6(4) . . ?
C25 Tb1 C26 30.5(3) . . ?
N5 Tb2 N8 65.3(2) . . ?
N5 Tb2 C45 94.4(3) . . ?
N8 Tb2 C45 124.0(3) . . ?
N5 Tb2 C36 117.2(4) . . ?
N8 Tb2 C36 133.0(3) . . ?
C45 Tb2 C36 103.0(3) . . ?
N5 Tb2 C35 87.6(3) . . ?
N8 Tb2 C35 116.7(3) . . ?
C45 Tb2 C35 113.6(3) . . ?
C36 Tb2 C35 30.2(4) . . ?
N5 Tb2 C44 78.8(3) . . ?
N8 Tb2 C44 93.4(3) . . ?
C45 Tb2 C44 30.7(3) . . ?
C36 Tb2 C44 133.7(4) . . ?
C35 Tb2 C44 137.9(3) . . ?
N5 Tb2 C46 124.7(3) . . ?
N8 Tb2 C46 128.7(3) . . ?
C45 Tb2 C46 30.5(3) . . ?
C36 Tb2 C46 90.3(4) . . ?
C35 Tb2 C46 114.0(4) . . ?
C44 Tb2 C46 50.5(4) . . ?
N5 Tb2 C37 131.6(3) . . ?
N8 Tb2 C37 108.8(3) . . ?
C45 Tb2 C37 121.7(3) . . ?
C36 Tb2 C37 31.0(4) . . ?
C35 Tb2 C37 50.4(4) . . ?
C44 Tb2 C37 147.6(4) . . ?
C46 Tb2 C37 97.2(4) . . ?
N5 Tb2 C34 81.0(3) . . ?
N8 Tb2 C34 88.1(3) . . ?
C45 Tb2 C34 142.4(4) . . ?
C36 Tb2 C34 49.8(4) . . ?
C35 Tb2 C34 29.5(3) . . ?
C44 Tb2 C34 156.9(4) . . ?
C46 Tb2 C34 140.1(4) . . ?
C37 Tb2 C34 50.6(4) . . ?
N5 Tb2 C43 97.5(3) . . ?
N8 Tb2 C43 79.5(3) . . ?
C45 Tb2 C43 50.6(3) . . ?
C36 Tb2 C43 139.2(4) . . ?
C35 Tb2 C43 163.5(4) . . ?
C44 Tb2 C43 30.6(2) . . ?
C46 Tb2 C43 50.5(4) . . ?
C37 Tb2 C43 129.7(3) . . ?
C34 Tb2 C43 166.8(4) . . ?
N5 Tb2 C33 106.9(4) . . ?
N8 Tb2 C33 83.8(4) . . ?
C45 Tb2 C33 150.7(4) . . ?
C36 Tb2 C33 49.5(4) . . ?
C35 Tb2 C33 49.5(3) . . ?
C44 Tb2 C33 171.7(3) . . ?
C46 Tb2 C33 126.2(4) . . ?
C37 Tb2 C33 29.6(4) . . ?
C34 Tb2 C33 31.0(3) . . ?
C43 Tb2 C33 141.1(3) . . ?
N5 Tb2 C47 127.1(3) . . ?
N8 Tb2 C47 100.0(3) . . ?
C45 Tb2 C47 50.2(3) . . ?
C36 Tb2 C47 109.3(4) . . ?
C35 Tb2 C47 138.5(4) . . ?
C44 Tb2 C47 50.4(3) . . ?
C46 Tb2 C47 30.3(3) . . ?
C37 Tb2 C47 101.2(3) . . ?
C34 Tb2 C47 151.6(3) . . ?
C43 Tb2 C47 30.7(4) . . ?
C33 Tb2 C47 122.3(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 110.7(8) . . ?
N1 C2 C1 120.7(10) . . ?
C3 C2 C1 128.4(9) . . ?
C4 C3 C2 106.6(8) . . ?
C4 C3 H3 126.7 . . ?
C2 C3 H3 126.7 . . ?
C3 C4 N2 107.3(9) . . ?
C3 C4 C5 127.8(9) . . ?
N2 C4 C5 124.8(8) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N6 C6 N3 128.6(8) . . ?
N6 C6 N2 117.5(8) . . ?
N3 C6 N2 113.8(7) . . ?
N4 C7 N5 128.6(8) . . ?
N4 C7 N7 117.8(8) . . ?
N5 C7 N7 113.6(8) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N7 104.7(9) . . ?
C10 C9 C8 127.9(10) . . ?
N7 C9 C8 127.3(8) . . ?
C9 C10 C11 108.6(9) . . ?
C9 C10 H10 125.7 . . ?
C11 C10 H10 125.7 . . ?
N8 C11 C10 109.6(8) . . ?
N8 C11 C12 120.3(9) . . ?
C10 C11 C12 130.0(9) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 C13 C14 109.6(9) . . ?
C17 C13 C18 122.5(13) . . ?
C14 C13 C18 127.7(12) . . ?
C17 C13 Tb1 76.2(6) . . ?
C14 C13 Tb1 75.6(6) . . ?
C18 C13 Tb1 120.0(6) . . ?
C13 C14 C15 107.3(10) . . ?
C13 C14 C19 125.4(12) . . ?
C15 C14 C19 127.2(13) . . ?
C13 C14 Tb1 73.9(6) . . ?
C15 C14 Tb1 75.0(6) . . ?
C19 C14 Tb1 120.1(8) . . ?
C16 C15 C14 107.9(10) . . ?
C16 C15 C20 126.5(13) . . ?
C14 C15 C20 124.8(14) . . ?
C16 C15 Tb1 74.7(5) . . ?
C14 C15 Tb1 74.3(5) . . ?
C20 C15 Tb1 124.6(9) . . ?
C15 C16 C17 108.4(10) . . ?
C15 C16 C21 123.7(12) . . ?
C17 C16 C21 127.5(13) . . ?
C15 C16 Tb1 75.2(6) . . ?
C17 C16 Tb1 74.8(5) . . ?
C21 C16 Tb1 121.5(7) . . ?
C13 C17 C16 106.7(11) . . ?
C13 C17 C22 128.5(11) . . ?
C16 C17 C22 124.1(11) . . ?
C13 C17 Tb1 73.6(6) . . ?
C16 C17 Tb1 74.3(6) . . ?
C22 C17 Tb1 124.5(9) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C27 C23 C24 106.4(8) . . ?
C27 C23 C28 126.6(9) . . ?
C24 C23 C28 126.9(9) . . ?
C27 C23 Tb1 75.4(5) . . ?
C24 C23 Tb1 74.8(5) . . ?
C28 C23 Tb1 115.8(6) . . ?
C25 C24 C23 108.0(9) . . ?
C25 C24 C29 124.0(11) . . ?
C23 C24 C29 127.3(10) . . ?
C25 C24 Tb1 76.7(5) . . ?
C23 C24 Tb1 73.2(5) . . ?
C29 C24 Tb1 123.2(7) . . ?
C24 C25 C26 109.1(9) . . ?
C24 C25 C30 125.8(10) . . ?
C26 C25 C30 124.3(10) . . ?
C24 C25 Tb1 73.0(5) . . ?
C26 C25 Tb1 74.9(6) . . ?
C30 C25 Tb1 126.7(7) . . ?
C27 C26 C25 107.8(8) . . ?
C27 C26 C31 122.9(12) . . ?
C25 C26 C31 128.5(11) . . ?
C27 C26 Tb1 73.0(5) . . ?
C25 C26 Tb1 74.6(6) . . ?
C31 C26 Tb1 126.1(7) . . ?
C26 C27 C23 108.7(10) . . ?
C26 C27 C32 125.5(10) . . ?
C23 C27 C32 124.6(10) . . ?
C26 C27 Tb1 76.4(6) . . ?
C23 C27 Tb1 73.2(5) . . ?
C32 C27 Tb1 126.8(7) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C37 C33 C34 108.8(11) . . ?
C37 C33 C38 127.8(12) . . ?
C34 C33 C38 123.2(14) . . ?
C37 C33 Tb2 73.8(6) . . ?
C34 C33 Tb2 73.7(5) . . ?
C38 C33 Tb2 122.8(8) . . ?
C35 C34 C33 106.1(10) . . ?
C35 C34 C39 128.4(13) . . ?
C33 C34 C39 125.4(14) . . ?
C35 C34 Tb2 73.2(7) . . ?
C33 C34 Tb2 75.2(5) . . ?
C39 C34 Tb2 119.5(7) . . ?
C34 C35 C36 110.4(10) . . ?
C34 C35 C40 126.4(13) . . ?
C36 C35 C40 122.9(12) . . ?
C34 C35 Tb2 77.3(7) . . ?
C36 C35 Tb2 74.8(7) . . ?
C40 C35 Tb2 120.4(7) . . ?
C35 C36 C37 108.2(10) . . ?
C35 C36 C41 125.5(13) . . ?
C37 C36 C41 125.1(13) . . ?
C35 C36 Tb2 74.9(7) . . ?
C37 C36 Tb2 75.9(6) . . ?
C41 C36 Tb2 124.9(9) . . ?
C33 C37 C36 106.5(10) . . ?
C33 C37 C42 126.5(13) . . ?
C36 C37 C42 126.7(13) . . ?
C33 C37 Tb2 76.6(5) . . ?
C36 C37 Tb2 73.1(6) . . ?
C42 C37 Tb2 120.4(8) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C47 106.8(10) . . ?
C44 C43 C48 124.8(10) . . ?
C47 C43 C48 127.8(9) . . ?
C44 C43 Tb2 72.5(5) . . ?
C47 C43 Tb2 75.1(6) . . ?
C48 C43 Tb2 124.3(7) . . ?
C45 C44 C43 108.4(9) . . ?
C45 C44 C49 125.6(8) . . ?
C43 C44 C49 125.7(10) . . ?
C45 C44 Tb2 73.8(5) . . ?
C43 C44 Tb2 76.8(5) . . ?
C49 C44 Tb2 120.8(6) . . ?
C46 C45 C44 108.9(8) . . ?
C46 C45 C50 124.0(9) . . ?
C44 C45 C50 127.0(8) . . ?
C46 C45 Tb2 76.3(6) . . ?
C44 C45 Tb2 75.6(5) . . ?
C50 C45 Tb2 115.8(6) . . ?
C45 C46 C47 108.3(10) . . ?
C45 C46 C51 126.8(10) . . ?
C47 C46 C51 123.4(10) . . ?
C45 C46 Tb2 73.2(6) . . ?
C47 C46 Tb2 76.8(6) . . ?
C51 C46 Tb2 127.1(9) . . ?
C46 C47 C43 107.7(8) . . ?
C46 C47 C52 127.1(12) . . ?
C43 C47 C52 124.8(11) . . ?
C46 C47 Tb2 72.9(6) . . ?
C43 C47 Tb2 74.2(6) . . ?
C52 C47 Tb2 123.9(7) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C58 C53 C54 116.3(11) . . ?
C58 C53 B 120.1(10) . . ?
C54 C53 B 123.6(10) . . ?
C53 C54 C55 121.7(13) . . ?
C53 C54 H54 119.1 . . ?
C55 C54 H54 119.1 . . ?
C56 C55 C54 119.3(14) . . ?
C56 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
C55 C56 C57 120.1(14) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C56 C57 C58 119.8(14) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C53 C58 C57 122.5(13) . . ?
C53 C58 H58 118.8 . . ?
C57 C58 H58 118.8 . . ?
C64 C59 C60 113.5(10) . . ?
C64 C59 B 124.4(10) . . ?
C60 C59 B 122.1(9) . . ?
C61 C60 C59 124.6(11) . . ?
C61 C60 H60 117.7 . . ?
C59 C60 H60 117.7 . . ?
C62 C61 C60 118.5(12) . . ?
C62 C61 H61 120.8 . . ?
C60 C61 H61 120.8 . . ?
C63 C62 C61 119.7(11) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C62 C63 C64 121.1(11) . . ?
C62 C63 H63 119.5 . . ?
C64 C63 H63 119.5 . . ?
C59 C64 C63 122.5(11) . . ?
C59 C64 H64 118.7 . . ?
C63 C64 H64 118.7 . . ?
C66 C65 C70 113.9(10) . . ?
C66 C65 B 122.5(8) . . ?
C70 C65 B 123.5(9) . . ?
C67 C66 C65 122.4(10) . . ?
C67 C66 H66 118.8 . . ?
C65 C66 H66 118.8 . . ?
C68 C67 C66 120.0(11) . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C67 C68 C69 120.3(12) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C70 C69 C68 119.2(11) . . ?
C70 C69 H69 120.4 . . ?
C68 C69 H69 120.4 . . ?
C69 C70 C65 123.8(11) . . ?
C69 C70 H70 118.1 . . ?
C65 C70 H70 118.1 . . ?
C72 C71 C76 115.8(9) . . ?
C72 C71 B 120.0(8) . . ?
C76 C71 B 124.2(8) . . ?
C71 C72 C73 121.3(11) . . ?
C71 C72 H72 119.3 . . ?
C73 C72 H72 119.3 . . ?
C74 C73 C72 119.3(12) . . ?
C74 C73 H73 120.4 . . ?
C72 C73 H73 120.4 . . ?
C75 C74 C73 119.5(10) . . ?
C75 C74 H74 120.3 . . ?
C73 C74 H74 120.3 . . ?
C74 C75 C76 121.4(11) . . ?
C74 C75 H75 119.3 . . ?
C76 C75 H75 119.3 . . ?
C75 C76 C71 122.5(11) . . ?
C75 C76 H76 118.8 . . ?
C71 C76 H76 118.8 . . ?
C71 B C53 109.2(8) . . ?
C71 B C59 110.6(8) . . ?
C53 B C59 111.2(8) . . ?
C71 B C65 107.5(7) . . ?
C53 B C65 109.7(8) . . ?
C59 B C65 108.5(8) . . ?
C2 N1 N2 106.5(8) . . ?
C2 N1 Tb1 134.0(7) . . ?
N2 N1 Tb1 119.3(5) . . ?
C4 N2 N1 108.8(7) . . ?
C4 N2 C6 133.3(8) . . ?
N1 N2 C6 117.9(7) . . ?
C6 N3 N4 116.7(7) . . ?
C6 N3 Tb1 123.7(5) . . ?
N4 N3 Tb1 119.6(5) . . ?
C7 N4 N3 114.6(8) . . ?
C7 N5 N6 116.0(7) . . ?
C7 N5 Tb2 123.6(6) . . ?
N6 N5 Tb2 120.3(5) . . ?
C6 N6 N5 115.3(7) . . ?
C9 N7 N8 112.4(7) . . ?
C9 N7 C7 130.3(8) . . ?
N8 N7 C7 117.2(8) . . ?
C11 N8 N7 104.6(8) . . ?
C11 N8 Tb2 135.0(6) . . ?
N7 N8 Tb2 120.1(5) . . ?

# start Validation Reply Form

_vrf_PLAT342_Tb2bpytz            
;
RESPONSE:Several crystals of the title compound were carefully
tested on the X-rays at 213 K. 
The diffraction quality of the crystals has proven to be moderate
and structure determination was eventually carried out by means of the
best data set collected.
;

_vrf_PLAT003_Tb2bpytz            
;
RESPONSE: The structure is disordered, especially the methyl groups of 
the C5Me5 (Cp*) ligands and the tetraphenylborate counter ion. 
Soft restraints were used to handle the disorder of these groups. 
;

_vrf_PLAT083_Tb2bpytz            
;
RESPONSE: The rather high value of wR2 is attributed to the moderate 
quality of the diffraction data of the crystal.
;

_vrf_PLAT606_Tb2bpytz            
;
RESPONSE: The structure contains an area of disordered 
solvent molecules; attempts to model it with a chemically reasonable 
geometry were unsuccessful. Therefore, the SQUEEZE procedure of PLATON 
(A.L.Spek (2015) Acta Cryst. C71, 9-18) was employed to remove the 
contribution of the electron density associated with those solvent 
molecules from the intensity data. The solvent-free model and intensity 
data were used for the final results reported here. 
;
_vrf_PLAT869_Tb2bpytz            
; 
RESPONSE:See comment above (PLAT606).
;

# end Validation Reply Form



