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

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2410855'
loop_
_audit_author_name
_audit_author_address
'Igor Litvinov'
;Arbuzov Institute of Organic and Physical Chemistry RAS
Russia
;
_audit_update_record             
;
2025-03-06 deposited with the CCDC.	2025-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H82 N6 O6'

_chemical_formula_sum            'C74 H82 N6 O6'
_chemical_formula_weight         1151.45

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.5440(12)
_cell_length_b                   16.2534(19)
_cell_length_c                   19.985(2)
_cell_angle_alpha                90.635(4)
_cell_angle_beta                 102.105(4)
_cell_angle_gamma                108.609(4)
_cell_volume                     3162.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    105(2)
_cell_measurement_reflns_used    9373
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      24.79

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05

_exptl_absorpt_coefficient_mu    0.077
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6360
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS-2014/5

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      105(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS DIAMOND'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            144558
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_av_R_equivalents  0.1120
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.076
_diffrn_reflns_theta_max         23.500
_diffrn_reflns_theta_full        23.500
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9325
_reflns_number_gt                7141
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0681P)²+8.0098P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9325
_refine_ls_number_parameters     780
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0804
_refine_ls_wR_factor_ref         0.2091
_refine_ls_wR_factor_gt          0.1918
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0186(3) 0.5768(2) 0.76278(19) 0.0298(8) Uani 1 1 d . . . . .
C2 C -0.0592(4) 0.6440(2) 0.7194(2) 0.0330(9) Uani 1 1 d . . . . .
H2A H -0.150789 0.643841 0.724328 0.040 Uiso 1 1 calc R U . . .
H2B H -0.066287 0.627917 0.670480 0.040 Uiso 1 1 calc R U . . .
C3 C 0.0435(3) 0.7351(2) 0.73972(19) 0.0287(8) Uani 1 1 d . . . . .
C4 C 0.0674(4) 0.7721(2) 0.8053(2) 0.0333(9) Uani 1 1 d . . . . .
H4 H 0.012962 0.742063 0.835385 0.040 Uiso 1 1 calc R U . . .
C5 C 0.1694(4) 0.8528(2) 0.82959(19) 0.0331(9) Uani 1 1 d . . . . .
C6 C 0.2469(4) 0.8941(2) 0.7836(2) 0.0344(9) Uani 1 1 d . . . . .
H6 H 0.317323 0.948377 0.798549 0.041 Uiso 1 1 calc R U . . .
C7 C 0.2254(4) 0.8592(2) 0.71701(19) 0.0303(8) Uani 1 1 d . . . . .
C8 C 0.3230(4) 0.9028(2) 0.6718(2) 0.0360(9) Uani 1 1 d . . . . .
H8A H 0.291221 0.871277 0.625567 0.043 Uiso 1 1 calc R U . . .
H8B H 0.324330 0.963576 0.666937 0.043 Uiso 1 1 calc R U . . .
C9 C 0.4654(4) 0.9021(2) 0.70377(19) 0.0322(9) Uani 1 1 d . . . . .
C10 C 0.5664(4) 0.9767(2) 0.7378(2) 0.0372(9) Uani 1 1 d . . . . .
H10 H 0.546598 1.029825 0.736706 0.045 Uiso 1 1 calc R U . . .
C11 C 0.6943(4) 0.9777(2) 0.7733(2) 0.0372(9) Uani 1 1 d . . . . .
C12 C 0.7214(4) 0.8991(2) 0.7732(2) 0.0355(9) Uani 1 1 d . . . . .
H12 H 0.808770 0.897928 0.796896 0.043 Uiso 1 1 calc R U . . .
C13 C 0.6243(4) 0.8223(2) 0.73934(19) 0.0326(9) Uani 1 1 d . . . . .
C14 C 0.6546(4) 0.7372(2) 0.7419(2) 0.0379(9) Uani 1 1 d . . . . .
H14A H 0.755239 0.749602 0.753733 0.045 Uiso 1 1 calc R U . . .
H14B H 0.617836 0.704606 0.696099 0.045 Uiso 1 1 calc R U . . .
C15 C 0.5911(4) 0.6820(2) 0.7945(2) 0.0333(9) Uani 1 1 d . . . . .
C16 C 0.6389(4) 0.7085(2) 0.8638(2) 0.0345(9) Uani 1 1 d . . . . .
H16 H 0.718956 0.758243 0.877424 0.041 Uiso 1 1 calc R U . . .
C17 C 0.5771(4) 0.6671(2) 0.9148(2) 0.0341(9) Uani 1 1 d . . . . .
C18 C 0.4588(4) 0.5937(2) 0.8925(2) 0.0351(9) Uani 1 1 d . . . . .
H18 H 0.412095 0.564265 0.925636 0.042 Uiso 1 1 calc R U . . .
C19 C 0.4081(4) 0.5629(2) 0.8241(2) 0.0332(9) Uani 1 1 d . . . . .
C20 C 0.2771(4) 0.4841(2) 0.8018(2) 0.0393(10) Uani 1 1 d . . . . .
H20A H 0.272017 0.462143 0.754534 0.047 Uiso 1 1 calc R U . . .
H20B H 0.284387 0.437394 0.832181 0.047 Uiso 1 1 calc R U . . .
C21 C 0.1445(4) 0.5014(2) 0.80295(19) 0.0311(9) Uani 1 1 d . . . . .
C22 C 0.0574(4) 0.4557(2) 0.8436(2) 0.0369(9) Uani 1 1 d . . . . .
H22 H 0.084863 0.415237 0.872144 0.044 Uiso 1 1 calc R U . . .
C23 C -0.0672(4) 0.4667(2) 0.8444(2) 0.0357(9) Uani 1 1 d . . . . .
C24 C -0.1011(4) 0.5297(2) 0.8042(2) 0.0344(9) Uani 1 1 d . . . . .
H24 H -0.183976 0.540642 0.805327 0.041 Uiso 1 1 calc R U . . .
C25 C 0.1022(4) 0.5603(2) 0.76139(19) 0.0301(8) Uani 1 1 d . . . . .
C26 C 0.1221(4) 0.7789(2) 0.69547(18) 0.0281(8) Uani 1 1 d . . . . .
C27 C 0.4959(4) 0.8244(2) 0.70556(19) 0.0328(9) Uani 1 1 d . . . . .
C28 C 0.4770(4) 0.6058(2) 0.7759(2) 0.0337(9) Uani 1 1 d . . . . .
C29 C 0.2036(4) 0.8869(3) 0.9047(2) 0.0421(10) Uani 1 1 d . . . . .
C30 C 0.3017(6) 0.8450(4) 0.9444(3) 0.0814(18) Uani 1 1 d . . . . .
H30A H 0.259931 0.781518 0.937498 0.122 Uiso 1 1 calc R U . . .
H30B H 0.321745 0.863643 0.993401 0.122 Uiso 1 1 calc R U . . .
H30C H 0.387181 0.862827 0.928125 0.122 Uiso 1 1 calc R U . . .
C31 C 0.0732(5) 0.8625(4) 0.9337(3) 0.0642(14) Uani 1 1 d . . . . .
H31A H 0.004205 0.883201 0.904727 0.096 Uiso 1 1 calc R U . . .
H31B H 0.095996 0.889847 0.980585 0.096 Uiso 1 1 calc R U . . .
H31C H 0.036342 0.799108 0.934268 0.096 Uiso 1 1 calc R U . . .
C32 C 0.2662(7) 0.9857(3) 0.9143(3) 0.0831(19) Uani 1 1 d . . . . .
H32A H 0.360037 1.003254 0.907243 0.125 Uiso 1 1 calc R U . . .
H32B H 0.268076 1.006086 0.961004 0.125 Uiso 1 1 calc R U . . .
H32C H 0.210743 1.011508 0.881007 0.125 Uiso 1 1 calc R U . . .
C33 C 0.7959(5) 1.0622(3) 0.8128(2) 0.0488(11) Uani 1 1 d . . . . .
C34 C 0.7363(6) 1.0856(3) 0.8717(3) 0.0708(16) Uani 1 1 d . . . . .
H34A H 0.647238 1.092696 0.852592 0.106 Uiso 1 1 calc R U . . .
H34B H 0.799501 1.140121 0.897197 0.106 Uiso 1 1 calc R U . . .
H34C H 0.724191 1.038790 0.902694 0.106 Uiso 1 1 calc R U . . .
C35 C 0.8137(5) 1.1369(3) 0.7658(3) 0.0573(13) Uani 1 1 d . . . . .
H35A H 0.851803 1.123702 0.727894 0.086 Uiso 1 1 calc R U . . .
H35B H 0.876450 1.191035 0.792136 0.086 Uiso 1 1 calc R U . . .
H35C H 0.724318 1.143843 0.747298 0.086 Uiso 1 1 calc R U . . .
C36 C 0.9346(5) 1.0544(3) 0.8432(3) 0.0831(19) Uani 1 1 d . . . . .
H36A H 0.924455 1.008672 0.875148 0.125 Uiso 1 1 calc R U . . .
H36B H 0.995655 1.110038 0.867856 0.125 Uiso 1 1 calc R U . . .
H36C H 0.973804 1.039470 0.806348 0.125 Uiso 1 1 calc R U . . .
C37 C 0.6344(4) 0.6996(2) 0.9906(2) 0.0411(10) Uani 1 1 d D . . . .
C38 C 0.6763(8) 0.8001(4) 0.9978(4) 0.055(2) Uani 0.639(7) 1 d D . P A 1
H38A H 0.596774 0.817691 0.977785 0.083 Uiso 0.639(7) 1 calc R U P A 1
H38B H 0.749927 0.825104 0.973651 0.083 Uiso 0.639(7) 1 calc R U P A 1
H38C H 0.708829 0.821130 1.046509 0.083 Uiso 0.639(7) 1 calc R U P A 1
C39 C 0.7691(7) 0.6789(5) 1.0140(4) 0.054(2) Uani 0.639(7) 1 d D . P A 1
H39A H 0.811217 0.701974 1.061852 0.081 Uiso 0.639(7) 1 calc R U P A 1
H39B H 0.832397 0.705925 0.984825 0.081 Uiso 0.639(7) 1 calc R U P A 1
H39C H 0.749156 0.615659 1.010190 0.081 Uiso 0.639(7) 1 calc R U P A 1
C40 C 0.5418(8) 0.6613(5) 1.0363(4) 0.063(3) Uani 0.639(7) 1 d D . P A 1
H40A H 0.454252 0.671821 1.020316 0.094 Uiso 0.639(7) 1 calc R U P A 1
H40B H 0.584082 0.688317 1.083175 0.094 Uiso 0.639(7) 1 calc R U P A 1
H40C H 0.525433 0.598484 1.035714 0.094 Uiso 0.639(7) 1 calc R U P A 1
C38A C 0.5337(12) 0.7423(8) 1.0098(6) 0.052(4) Uani 0.361(7) 1 d D . P A 2
H38D H 0.557240 0.757194 1.059507 0.078 Uiso 0.361(7) 1 calc R U P A 2
H38E H 0.439672 0.701433 0.996139 0.078 Uiso 0.361(7) 1 calc R U P A 2
H38F H 0.540284 0.795327 0.985895 0.078 Uiso 0.361(7) 1 calc R U P A 2
C39A C 0.7758(10) 0.7615(9) 1.0095(7) 0.062(5) Uani 0.361(7) 1 d D . P A 2
H39D H 0.839494 0.733689 0.998267 0.094 Uiso 0.361(7) 1 calc R U P A 2
H39E H 0.800200 0.778887 1.058827 0.094 Uiso 0.361(7) 1 calc R U P A 2
H39F H 0.781672 0.813172 0.983819 0.094 Uiso 0.361(7) 1 calc R U P A 2
C40A C 0.6211(14) 0.6222(7) 1.0352(6) 0.050(4) Uani 0.361(7) 1 d D . P A 2
H40D H 0.685743 0.592784 1.028097 0.075 Uiso 0.361(7) 1 calc R U P A 2
H40E H 0.527165 0.581114 1.022310 0.075 Uiso 0.361(7) 1 calc R U P A 2
H40F H 0.641920 0.643352 1.083693 0.075 Uiso 0.361(7) 1 calc R U P A 2
C41 C -0.1693(4) 0.4128(3) 0.8845(2) 0.0439(10) Uani 1 1 d . . . . .
C42 C -0.1156(5) 0.3470(3) 0.9259(2) 0.0590(13) Uani 1 1 d . . . . .
H42A H -0.099234 0.306660 0.894544 0.089 Uiso 1 1 calc R U . . .
H42B H -0.183744 0.314206 0.950821 0.089 Uiso 1 1 calc R U . . .
H42C H -0.029448 0.378126 0.958713 0.089 Uiso 1 1 calc R U . . .
C43 C -0.1993(5) 0.4729(3) 0.9338(2) 0.0582(13) Uani 1 1 d . . . . .
H43A H -0.113790 0.506345 0.966103 0.087 Uiso 1 1 calc R U . . .
H43B H -0.264679 0.438011 0.959257 0.087 Uiso 1 1 calc R U . . .
H43C H -0.238688 0.513072 0.907633 0.087 Uiso 1 1 calc R U . . .
C44 C -0.3036(5) 0.3609(3) 0.8337(2) 0.0560(13) Uani 1 1 d . . . . .
H44A H -0.342792 0.401252 0.807815 0.084 Uiso 1 1 calc R U . . .
H44B H -0.369057 0.325779 0.859076 0.084 Uiso 1 1 calc R U . . .
H44C H -0.284539 0.322452 0.801867 0.084 Uiso 1 1 calc R U . . .
C45 C 0.4801(4) 0.5162(3) 0.6811(2) 0.0514(12) Uani 1 1 d . . . . .
H45A H 0.450183 0.460149 0.701793 0.062 Uiso 1 1 calc R U . . .
H45B H 0.581739 0.539358 0.692706 0.062 Uiso 1 1 calc R U . . .
C46 C 0.4265(5) 0.5036(4) 0.6042(3) 0.0738(18) Uani 1 1 d . . . . .
H46A H 0.451746 0.455981 0.585258 0.089 Uiso 1 1 calc R U . . .
H46B H 0.325021 0.486321 0.593488 0.089 Uiso 1 1 calc R U . . .
C47 C 0.4130(5) 0.6343(4) 0.5540(3) 0.0716(17) Uani 1 1 d . . . . .
H47 H 0.322443 0.618603 0.561393 0.086 Uiso 1 1 calc R U . . .
C48 C 0.4634(4) 0.7141(2) 0.5232(2) 0.0868(9) Uani 1 1 d G . . . .
C49 C 0.5962(4) 0.7414(3) 0.51254(19) 0.0868(9) Uani 1 1 d G . . . .
C50 C 0.6442(3) 0.8186(3) 0.4824(2) 0.0868(9) Uani 1 1 d G . . . .
H50 H 0.734912 0.837211 0.475110 0.104 Uiso 1 1 calc R U . . .
C51 C 0.5594(4) 0.8684(2) 0.46284(19) 0.0868(9) Uani 1 1 d G . . . .
H51 H 0.592171 0.921176 0.442220 0.104 Uiso 1 1 calc R U . . .
C52 C 0.4266(4) 0.8412(3) 0.47347(19) 0.0868(9) Uani 1 1 d DG . . . .
C53 C 0.3786(3) 0.7640(3) 0.5036(2) 0.0868(9) Uani 1 1 d G . . . .
H53 H 0.287900 0.745340 0.510901 0.104 Uiso 1 1 calc R U . . .
C54 C 0.1722(6) 0.9372(3) 0.4176(2) 0.0635(15) Uani 1 1 d D . . . .
C55 C 0.0348(6) 0.9020(3) 0.4165(3) 0.0730(16) Uani 1 1 d . . . . .
H55 H 0.000687 0.847543 0.434538 0.088 Uiso 1 1 calc R U . . .
C56 C -0.0524(6) 0.9456(3) 0.3893(3) 0.0755(17) Uani 1 1 d . . . . .
H56 H -0.147520 0.920765 0.388331 0.091 Uiso 1 1 calc R U . . .
C57 C -0.0058(6) 1.0239(3) 0.3637(3) 0.0589(13) Uani 1 1 d . . . . .
H57 H -0.067909 1.053882 0.345909 0.071 Uiso 1 1 calc R U . . .
C58 C 0.1275(7) 1.0590(3) 0.3634(3) 0.0729(17) Uani 1 1 d . . . . .
H58 H 0.158960 1.113050 0.344355 0.087 Uiso 1 1 calc R U . . .
C59 C 0.2204(6) 1.0170(4) 0.3908(3) 0.0786(17) Uani 1 1 d . . . . .
H59 H 0.315202 1.042356 0.391152 0.094 Uiso 1 1 calc R U . . .
C60 C 0.0063(4) 0.7587(2) 0.57753(19) 0.0362(9) Uani 1 1 d . . . . .
H60A H 0.044136 0.818055 0.563190 0.043 Uiso 1 1 calc R U . . .
H60B H -0.076298 0.755468 0.594962 0.043 Uiso 1 1 calc R U . . .
C61 C -0.0311(4) 0.6925(2) 0.5177(2) 0.0369(9) Uani 1 1 d . . . . .
H61A H -0.093519 0.706944 0.478809 0.044 Uiso 1 1 calc R U . . .
H61B H 0.052677 0.692873 0.502575 0.044 Uiso 1 1 calc R U . . .
C62 C -0.0268(4) 0.5565(2) 0.56095(19) 0.0345(9) Uani 1 1 d . . . . .
H62 H 0.066019 0.573416 0.556883 0.041 Uiso 1 1 calc R U . . .
C63 C -0.0813(4) 0.4779(2) 0.59197(19) 0.0316(9) Uani 1 1 d . . . . .
C64 C -0.2168(4) 0.4537(2) 0.6039(2) 0.0350(9) Uani 1 1 d . . . . .
C65 C -0.2606(4) 0.3806(2) 0.6401(2) 0.0394(10) Uani 1 1 d . . . . .
H65 H -0.350723 0.363309 0.648196 0.047 Uiso 1 1 calc R U . . .
C66 C -0.1765(4) 0.3338(2) 0.6639(2) 0.0389(10) Uani 1 1 d . . . . .
H66 H -0.208530 0.284793 0.688707 0.047 Uiso 1 1 calc R U . . .
C67 C -0.0438(4) 0.3566(2) 0.6524(2) 0.0339(9) Uani 1 1 d . . . . .
C68 C 0.0028(4) 0.4285(2) 0.6169(2) 0.0338(9) Uani 1 1 d . . . . .
H68 H 0.093191 0.444633 0.609367 0.041 Uiso 1 1 calc R U . . .
C69 C 0.2276(4) 0.2686(2) 0.6989(2) 0.0394(10) Uani 1 1 d . . . . .
C70 C 0.2038(5) 0.2261(3) 0.7566(2) 0.0531(12) Uani 1 1 d . . . . .
H70 H 0.131487 0.229846 0.776651 0.064 Uiso 1 1 calc R U . . .
C71 C 0.2860(5) 0.1779(3) 0.7854(3) 0.0587(13) Uani 1 1 d . . . . .
H71 H 0.269220 0.148035 0.824946 0.070 Uiso 1 1 calc R U . . .
C72 C 0.3922(5) 0.1733(3) 0.7565(3) 0.0521(12) Uani 1 1 d . . . . .
H72 H 0.448289 0.140296 0.776252 0.063 Uiso 1 1 calc R U . . .
C73 C 0.4164(4) 0.2161(3) 0.6999(3) 0.0511(12) Uani 1 1 d . . . . .
H73 H 0.488838 0.212553 0.679923 0.061 Uiso 1 1 calc R U . . .
C74 C 0.3349(4) 0.2651(3) 0.6713(2) 0.0458(11) Uani 1 1 d . . . . .
H74 H 0.353440 0.296201 0.632508 0.055 Uiso 1 1 calc R U . . .
N45 N 0.4821(4) 0.5824(4) 0.5724(2) 0.0682(13) Uani 1 1 d . . . . .
N60 N -0.0993(3) 0.60553(19) 0.53820(16) 0.0350(8) Uani 1 1 d . . . . .
N66 N 0.0350(3) 0.3040(2) 0.68234(17) 0.0391(8) Uani 1 1 d . . . . .
N67 N 0.1486(3) 0.3199(2) 0.66588(17) 0.0395(8) Uani 1 1 d . . . . .
O25 O 0.1749(2) 0.60370(16) 0.71530(13) 0.0339(6) Uani 1 1 d . . . . .
H25 H 0.242368 0.586730 0.715603 0.051 Uiso 1 1 calc R U . . .
O27 O 0.4012(3) 0.74744(16) 0.67375(15) 0.0399(7) Uani 1 1 d . . . . .
H27 H 0.323360 0.753304 0.662798 0.060 Uiso 1 1 calc R U . . .
O28 O 0.4245(3) 0.57737(17) 0.70655(14) 0.0397(7) Uani 1 1 d . . . . .
O48 O 0.6775(4) 0.6925(3) 0.5280(2) 0.0854(13) Uani 1 1 d . . . . .
H48 H 0.636786 0.648048 0.545862 0.128 Uiso 1 1 calc R U . . .
O59 O 0.1070(2) 0.74071(15) 0.63040(13) 0.0327(6) Uani 1 1 d . . . . .
O63 O -0.2982(3) 0.49889(17) 0.58236(15) 0.0421(7) Uani 1 1 d . . . . .
H63 H -0.256374 0.542174 0.563704 0.063 Uiso 1 1 calc R U . . .
N52 N 0.2361(8) 0.8773(4) 0.4496(3) 0.0513(12) Uani 0.680(8) 1 d . . P B 1
N51 N 0.3611(7) 0.9062(4) 0.4426(3) 0.0513(12) Uani 0.680(8) 1 d D . P B 1
N51A N 0.2914(10) 0.8524(9) 0.4681(7) 0.0513(12) Uani 0.320(8) 1 d D . P B 2
N52A N 0.2993(12) 0.9128(11) 0.4303(9) 0.0513(12) Uani 0.320(8) 1 d D . P B 2


_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 C24 1.385(5) . ?
C1 C25 1.390(5) . ?
C1 C2 1.514(5) . ?
C2 C3 1.519(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.375(5) . ?
C3 C26 1.386(5) . ?
C4 C5 1.406(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(5) . ?
C5 C29 1.522(6) . ?
C6 C7 1.385(5) . ?
C6 H6 0.9500 . ?
C7 C26 1.400(5) . ?
C7 C8 1.522(5) . ?
C8 C9 1.507(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.386(5) . ?
C9 C27 1.398(5) . ?
C10 C11 1.381(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(5) . ?
C11 C33 1.530(5) . ?
C12 C13 1.392(5) . ?
C12 H12 0.9500 . ?
C13 C27 1.392(5) . ?
C13 C14 1.514(5) . ?
C14 C15 1.514(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.384(5) . ?
C15 C28 1.404(5) . ?
C16 C17 1.389(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.408(5) . ?
C17 C37 1.527(5) . ?
C18 C19 1.383(5) . ?
C18 H18 0.9500 . ?
C19 C28 1.388(6) . ?
C19 C20 1.532(5) . ?
C20 C21 1.516(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C25 1.393(5) . ?
C21 C22 1.396(5) . ?
C22 C23 1.383(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.398(5) . ?
C23 C41 1.532(6) . ?
C24 H24 0.9500 . ?
C25 O25 1.378(4) . ?
C26 O59 1.390(4) . ?
C27 O27 1.373(4) . ?
C28 O28 1.393(5) . ?
C29 C30 1.509(6) . ?
C29 C32 1.522(6) . ?
C29 C31 1.542(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C36 1.507(7) . ?
C33 C35 1.532(6) . ?
C33 C34 1.542(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39A 1.475(8) . ?
C37 C40 1.475(7) . ?
C37 C40A 1.537(8) . ?
C37 C39 1.542(6) . ?
C37 C38 1.546(6) . ?
C37 C38A 1.547(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41 C43 1.526(6) . ?
C41 C42 1.536(6) . ?
C41 C44 1.537(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 O28 1.440(5) . ?
C45 C46 1.509(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 N45 1.443(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 N45 1.291(7) . ?
C47 C48 1.436(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.3900 . ?
C48 C53 1.3900 . ?
C49 O48 1.338(4) . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C51 C52 1.3900 . ?
C51 H51 0.9500 . ?
C52 C53 1.3900 . ?
C52 N51A 1.477(9) . ?
C52 N51 1.509(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.372(8) . ?
C54 C59 1.392(8) . ?
C54 N52 1.436(8) . ?
C54 N52A 1.489(9) . ?
C55 C56 1.363(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.358(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.339(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.391(8) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 O59 1.437(4) . ?
C60 C61 1.499(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 N60 1.473(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 N60 1.295(5) . ?
C62 C63 1.431(5) . ?
C62 H62 0.9500 . ?
C63 C68 1.399(5) . ?
C63 C64 1.428(5) . ?
C64 O63 1.311(4) . ?
C64 C65 1.398(5) . ?
C65 C66 1.361(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.397(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.381(5) . ?
C67 N66 1.427(5) . ?
C68 H68 0.9500 . ?
C69 C74 1.375(6) . ?
C69 C70 1.377(6) . ?
C69 N67 1.432(5) . ?
C70 C71 1.390(6) . ?
C70 H70 0.9500 . ?
C71 C72 1.384(7) . ?
C71 H71 0.9500 . ?
C72 C73 1.362(7) . ?
C72 H72 0.9500 . ?
C73 C74 1.393(6) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
N66 N67 1.257(5) . ?
O25 H25 0.8400 . ?
O27 H27 0.8400 . ?
O48 H48 0.8400 . ?
O63 H63 0.8400 . ?
N52 N51 1.289(12) . ?
N51A N52A 1.24(3) . ?

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
C24 C1 C25 118.3(3) . . ?
C24 C1 C2 121.2(3) . . ?
C25 C1 C2 120.5(3) . . ?
C1 C2 C3 112.2(3) . . ?
C1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 C26 119.0(3) . . ?
C4 C3 C2 119.5(3) . . ?
C26 C3 C2 121.4(3) . . ?
C3 C4 C5 122.6(4) . . ?
C3 C4 H4 118.7 . . ?
C5 C4 H4 118.7 . . ?
C6 C5 C4 116.5(3) . . ?
C6 C5 C29 122.1(3) . . ?
C4 C5 C29 121.0(3) . . ?
C7 C6 C5 122.7(3) . . ?
C7 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C6 C7 C26 118.4(3) . . ?
C6 C7 C8 120.0(3) . . ?
C26 C7 C8 121.2(3) . . ?
C9 C8 C7 109.6(3) . . ?
C9 C8 H8A 109.8 . . ?
C7 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C10 C9 C27 117.8(4) . . ?
C10 C9 C8 121.0(3) . . ?
C27 C9 C8 120.9(3) . . ?
C11 C10 C9 123.3(4) . . ?
C11 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C10 C11 C12 117.2(4) . . ?
C10 C11 C33 119.4(4) . . ?
C12 C11 C33 123.4(4) . . ?
C13 C12 C11 122.1(4) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C27 C13 C12 118.5(3) . . ?
C27 C13 C14 120.4(3) . . ?
C12 C13 C14 121.0(3) . . ?
C13 C14 C15 111.3(3) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C28 117.0(4) . . ?
C16 C15 C14 120.4(3) . . ?
C28 C15 C14 122.5(4) . . ?
C15 C16 C17 124.1(4) . . ?
C15 C16 H16 118.0 . . ?
C17 C16 H16 118.0 . . ?
C16 C17 C18 116.1(4) . . ?
C16 C17 C37 121.7(3) . . ?
C18 C17 C37 122.1(4) . . ?
C19 C18 C17 122.3(4) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C18 C19 C28 118.7(3) . . ?
C18 C19 C20 120.7(4) . . ?
C28 C19 C20 120.6(4) . . ?
C21 C20 C19 115.2(3) . . ?
C21 C20 H20A 108.5 . . ?
C19 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
C19 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C25 C21 C22 117.6(3) . . ?
C25 C21 C20 121.4(3) . . ?
C22 C21 C20 120.9(3) . . ?
C23 C22 C21 123.0(4) . . ?
C23 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
C22 C23 C24 116.8(4) . . ?
C22 C23 C41 124.1(4) . . ?
C24 C23 C41 119.1(4) . . ?
C1 C24 C23 122.5(4) . . ?
C1 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
O25 C25 C1 116.0(3) . . ?
O25 C25 C21 122.4(3) . . ?
C1 C25 C21 121.6(3) . . ?
C3 C26 O59 120.5(3) . . ?
C3 C26 C7 120.9(3) . . ?
O59 C26 C7 118.5(3) . . ?
O27 C27 C13 117.3(3) . . ?
O27 C27 C9 121.5(3) . . ?
C13 C27 C9 121.1(3) . . ?
C19 C28 O28 119.3(3) . . ?
C19 C28 C15 121.5(4) . . ?
O28 C28 C15 118.9(4) . . ?
C30 C29 C32 110.6(5) . . ?
C30 C29 C5 107.9(4) . . ?
C32 C29 C5 111.9(4) . . ?
C30 C29 C31 108.8(4) . . ?
C32 C29 C31 106.8(4) . . ?
C5 C29 C31 110.9(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36 C33 C11 112.7(4) . . ?
C36 C33 C35 109.1(4) . . ?
C11 C33 C35 110.3(4) . . ?
C36 C33 C34 108.5(4) . . ?
C11 C33 C34 108.3(4) . . ?
C35 C33 C34 107.8(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39A C37 C17 116.9(6) . . ?
C40 C37 C17 114.9(4) . . ?
C39A C37 C40A 109.8(8) . . ?
C17 C37 C40A 110.3(5) . . ?
C40 C37 C39 109.1(5) . . ?
C17 C37 C39 107.5(4) . . ?
C40 C37 C38 110.3(5) . . ?
C17 C37 C38 109.1(4) . . ?
C39 C37 C38 105.6(5) . . ?
C39A C37 C38A 109.8(9) . . ?
C17 C37 C38A 105.4(5) . . ?
C40A C37 C38A 103.8(8) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C38A H38D 109.5 . . ?
C37 C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C37 C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37 C39A H39D 109.5 . . ?
C37 C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C37 C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37 C40A H40D 109.5 . . ?
C37 C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C37 C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C43 C41 C23 110.0(3) . . ?
C43 C41 C42 108.8(4) . . ?
C23 C41 C42 112.2(4) . . ?
C43 C41 C44 109.3(4) . . ?
C23 C41 C44 109.1(3) . . ?
C42 C41 C44 107.4(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O28 C45 C46 106.7(4) . . ?
O28 C45 H45A 110.4 . . ?
C46 C45 H45A 110.4 . . ?
O28 C45 H45B 110.4 . . ?
C46 C45 H45B 110.4 . . ?
H45A C45 H45B 108.6 . . ?
N45 C46 C45 111.1(4) . . ?
N45 C46 H46A 109.4 . . ?
C45 C46 H46A 109.4 . . ?
N45 C46 H46B 109.4 . . ?
C45 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
N45 C47 C48 124.5(5) . . ?
N45 C47 H47 117.7 . . ?
C48 C47 H47 117.7 . . ?
C49 C48 C53 120.0 . . ?
C49 C48 C47 120.3(3) . . ?
C53 C48 C47 119.7(3) . . ?
O48 C49 C50 118.9(3) . . ?
O48 C49 C48 121.1(3) . . ?
C50 C49 C48 120.0 . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 N51A 88.6(6) . . ?
C51 C52 N51A 151.4(6) . . ?
C53 C52 N51 133.7(4) . . ?
C51 C52 N51 106.2(4) . . ?
C52 C53 C48 120.0 . . ?
C52 C53 H53 120.0 . . ?
C48 C53 H53 120.0 . . ?
C55 C54 C59 119.4(5) . . ?
C55 C54 N52 106.5(5) . . ?
C59 C54 N52 134.1(6) . . ?
C55 C54 N52A 140.4(8) . . ?
C59 C54 N52A 99.5(9) . . ?
C56 C55 C54 119.7(5) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C57 C56 C55 121.2(5) . . ?
C57 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C58 C57 C56 120.1(5) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C57 C58 C59 120.7(5) . . ?
C57 C58 H58 119.7 . . ?
C59 C58 H58 119.7 . . ?
C54 C59 C58 118.9(5) . . ?
C54 C59 H59 120.6 . . ?
C58 C59 H59 120.6 . . ?
O59 C60 C61 108.3(3) . . ?
O59 C60 H60A 110.0 . . ?
C61 C60 H60A 110.0 . . ?
O59 C60 H60B 110.0 . . ?
C61 C60 H60B 110.0 . . ?
H60A C60 H60B 108.4 . . ?
N60 C61 C60 109.3(3) . . ?
N60 C61 H61A 109.8 . . ?
C60 C61 H61A 109.8 . . ?
N60 C61 H61B 109.8 . . ?
C60 C61 H61B 109.8 . . ?
H61A C61 H61B 108.3 . . ?
N60 C62 C63 122.5(4) . . ?
N60 C62 H62 118.8 . . ?
C63 C62 H62 118.8 . . ?
C68 C63 C64 119.3(3) . . ?
C68 C63 C62 119.9(3) . . ?
C64 C63 C62 120.5(3) . . ?
O63 C64 C65 120.4(3) . . ?
O63 C64 C63 121.3(3) . . ?
C65 C64 C63 118.3(3) . . ?
C66 C65 C64 121.1(4) . . ?
C66 C65 H65 119.4 . . ?
C64 C65 H65 119.4 . . ?
C65 C66 C67 121.1(4) . . ?
C65 C66 H66 119.4 . . ?
C67 C66 H66 119.4 . . ?
C68 C67 C66 119.2(3) . . ?
C68 C67 N66 125.5(3) . . ?
C66 C67 N66 115.3(3) . . ?
C67 C68 C63 120.9(3) . . ?
C67 C68 H68 119.5 . . ?
C63 C68 H68 119.5 . . ?
C74 C69 C70 119.9(4) . . ?
C74 C69 N67 116.4(4) . . ?
C70 C69 N67 123.7(4) . . ?
C69 C70 C71 119.8(4) . . ?
C69 C70 H70 120.1 . . ?
C71 C70 H70 120.1 . . ?
C72 C71 C70 120.0(5) . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C73 C72 C71 120.1(4) . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C73 C74 120.0(4) . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C69 C74 C73 120.1(4) . . ?
C69 C74 H74 119.9 . . ?
C73 C74 H74 119.9 . . ?
C47 N45 C46 122.0(5) . . ?
C62 N60 C61 119.5(3) . . ?
N67 N66 C67 114.3(3) . . ?
N66 N67 C69 112.9(3) . . ?
C25 O25 H25 109.5 . . ?
C27 O27 H27 109.5 . . ?
C28 O28 C45 114.9(3) . . ?
C49 O48 H48 109.5 . . ?
C26 O59 C60 114.8(3) . . ?
C64 O63 H63 109.5 . . ?
N51 N52 C54 105.3(6) . . ?
N52 N51 C52 105.3(5) . . ?
N52A N51A C52 101.4(10) . . ?
N51A N52A C54 111.5(13) . . ?

_refine_diff_density_max         0.872
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.060

# start Validation Reply Form
_vrf_THETM01_shelx               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: poor crystal quality, 
no reflections at theta angle above 23.5 degrees.
;
_vrf_PLAT097_shelx               
;
PROBLEM: Large Reported Max. (Positive) Residual Density 0.87 eA-3
RESPONSE: poor crystal quality
;
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2442375'
loop_
_audit_author_name
_audit_author_address
'Daut R. Islamov'
;Laboratory for structural analysis of biomacromolecules, FRC, Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2025-05-07 deposited with the CCDC.	2025-05-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_shelx               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The X-ray diffraction experiment was performed using synchrotron radiation source. Based on the Rmerge vs Resolution and I/sigma vs Resolution plots the correction of data set was applied at ?max = 22.5. The intense increase of Rmerge parameter was observed above 50% at higher?max. The obtained data set quality was related with the poor crystal quality and the experimental set up at the synchrotron station.
;
_vrf_PLAT029_shelx               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.899 Why?
RESPONSE: The X-ray diffraction experiment was performed using synchrotron radiation source. Based on the Rmerge vs Resolution and I/sigma vs Resolution plots the correction of data set was applied at ?max = 22.5. The intense increase of Rmerge parameter was observed above 50% at higher?max. The obtained data set quality was related with the poor crystal quality and the experimental set up at the synchrotron station.
;
_vrf_PLAT342_shelx               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04292 Ang.
RESPONSE: The X-ray diffraction experiment was performed using synchrotron radiation source. Based on the Rmerge vs Resolution and I/sigma vs Resolution plots the correction of data set was applied at ?max = 22.5. The intense increase of Rmerge parameter was observed above 50% at higher?max. The obtained data set quality was related with the poor crystal quality and the experimental set up at the synchrotron station.
;
_vrf_PLAT420_shelx               
;
PROBLEM: D-H Bond Without Acceptor  O0AA     --H0AA     .     Please Check
RESPONSE: This is a disordered water molecule.
;
_vrf_PLAT420_shelx_2             
;
PROBLEM: D-H Bond Without Acceptor  O0AA     --H0AB     .     Please Check
RESPONSE: This is a disordered water molecule.
;
_vrf_PLAT420_shelx_3             
;
PROBLEM: D-H Bond Without Acceptor  O1AA     --H1AA     .     Please Check
RESPONSE: This is a disordered water molecule.
;
_vrf_PLAT420_shelx_4             
;
PROBLEM: D-H Bond Without Acceptor  O8       --H8C      .     Please Check
RESPONSE: This O(08) atom is attributed to accommodated within the calix[4]arene hydrophobic cavity water molecule, which is involved in H-bonding with OH-phenolic group of calix[4]arene platform. As a result, the H-atoms of water molecule are orientated outwardly the cavity. Additionally, the water molecule is shielded by tert-butyl substituents, disposed on the upper rim of the macrocycle.
;
_vrf_PLAT420_shelx_5             
;
PROBLEM: D-H Bond Without Acceptor  O8       --H8D      .     Please Check
RESPONSE: This O(08) atom is attributed to accommodated within the calix[4]arene hydrophobic cavity water molecule, which is involved in H-bonding with OH-phenolic group of calix[4]arene platform. As a result, the H-atoms of water molecule are orientated outwardly the cavity. Additionally, the water molecule is shielded by tert-butyl substituents, disposed on the upper rim of the macrocycle.
;
_vrf_PLAT911_shelx               
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.509        784 Report
RESPONSE: The X-ray diffraction experiment was performed using synchrotron radiation source. Based on the Rmerge vs Resolution and I/sigma vs Resolution plots the correction of data set was applied at ?max = 22.5. The intense increase of Rmerge parameter was observed above 50% at higher?max. The obtained data set quality was related with the poor crystal quality and the experimental set up at the synchrotron station.
;
# Added during the CSD deposition process: Wednesday 07 May 2025 06:21 PM
# end Validation Reply Form

_audit_creation_date             2025-05-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H79 Dy N6 O6, 2(H2 O), C H4 O'
_chemical_formula_sum            'C75 H87 Dy N6 O9'
_chemical_formula_weight         1379.00
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0027 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1403 4.8681 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0071 0.0037 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0124 0.0068 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.127(4)
_cell_length_b                   13.967(3)
_cell_length_c                   26.635(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.86(3)
_cell_angle_gamma                90
_cell_volume                     7064(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    123
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.809
_cell_measurement_theta_min      1.744
_shelx_estimated_absorpt_T_max   0.882
_shelx_estimated_absorpt_T_min   0.699
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2868
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1044
_diffrn_reflns_av_unetI/netI     0.1306
_diffrn_reflns_Laue_measured_fraction_full 0.899
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11960
_diffrn_reflns_point_group_measured_fraction_full 0.899
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        22.500
_diffrn_reflns_theta_max         22.500
_diffrn_reflns_theta_min         1.744
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7517
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4505
_reflns_number_total             7014
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'MarCCD (Ross et al., 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.987
_refine_diff_density_min         -1.714
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     843
_refine_ls_number_reflns         7014
_refine_ls_number_restraints     351
_refine_ls_R_factor_all          0.1809
_refine_ls_R_factor_gt           0.1127
_refine_ls_restrained_S_all      1.189
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0796P)²+200.1926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2708
_refine_ls_wR_factor_ref         0.3244
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O4-H4
 0.87 with sigma of 0.02
 H8D-H4
 -2.4 with sigma of 0.02
 H8C-H4
 -2.4 with sigma of 0.02
 H1AB-O0AA
 1.96 with sigma of 0.001
 O0AA-H1AA
 -3.2 with sigma of 0.02
 H0AA-O1AA
 -3.2 with sigma of 0.02
 H0AB-O1AA
 -3.2 with sigma of 0.02
 C34-H0AA
 3.277 with sigma of 0.001
 H1AA-C32
 4.735 with sigma of 0.001
 C71-C25 \\sim C25-C67
 with sigma of 0.001
 C21-C16 \\sim C16-C17
 with sigma of 0.001
 C21-C20 \\sim C18-C17
 with sigma of 0.001
 C20-C19 \\sim C19-C18
 with sigma of 0.001
3. Rigid bond restraints
 N1, C9, C10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C53, C54, C55
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(O0AA) \\sim Ueq, Uanis(O1AA) \\sim Ueq: with sigma of 0.03 and sigma for
terminal atoms of 0.06
Uanis(C44) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C71) = Uanis(C67)
Uanis(C74) = Uanis(C73)
Uanis(C69) = Uanis(C68)
Uanis(C70) = Uanis(C72)
5. Rigid body (RIGU) restrains
 C21, C20, C19, C18, C17, C16, N3, N2, C14
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C59, C61, C60, C62
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C63, C65, C66, C64
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C75, C78, C77, C76
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C71, C74, C69, C72, C25, C67, C68, C70, C73
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C38, N4, C37, C36, O3, C35
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C48, C47, C49, C50, C45, C46, N6, N5
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C39, C44, C43
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C26, C27, C29, C28
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C4, C5, C6, O1, C7
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C42, C43, C41, C44, N5
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C71)=Sof(C73)=Sof(H73A)=Sof(H73B)=
 Sof(H73C)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=1-FVAR(1)
 Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(C67)=Sof(C69)=Sof(H69A)=Sof(H69B)=
 Sof(H69C)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=FVAR(1)
 Fixed Sof: O0AA(0.5) H0AA(0.5) H0AB(0.5) O1AA(0.5) H1AA(0.5) H1AB(0.5)
7.a Free rotating group:
 O8(H8C,H8D), C70(C67,C69,C68), C74(C71,C73,C72,H4), O0AA(H0AA,H0AB),
 O1AA(H1AA,H1AB)
7.b Secondary CH2 refined with riding coordinates:
 C58(H58A,H58B), C29(H29A,H29B), C8(H8A,H8B), C22(H22A,H22B), C51(H51A,H51B),
 C7(H7A,H7B), C36(H36A,H36B), C37(H37A,H37B)
7.c Me refined with riding coordinates:
 C77(H77A,H77B,H77C), C66(H66A,H66B,H66C), C78(H78A,H78B,H78C), C65(H65A,H65B,
 H65C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C64(H64A,H64B,H64C), C62(H62A,
 H62B,H62C), C70(H70A,H70B,H70C), C69(H69A,H69B,H69C), C68(H68A,H68B,H68C),
 C74(H74A,H74B,H74C), C73(H73A,H73B,H73C), C72(H72A,H72B,H72C)
7.d Aromatic/amide H refined with riding coordinates:
 C38(H38), C4(H4A), C26(H26), C2(H2), C44(H44), C41(H41), C42(H42), C53(H53),
 C15(H15), C24(H24), C31(H31), C9(H9), C21(H21), C49(H49), C55(H55), C18(H18),
 C48(H48), C17(H17), C12(H12), C33(H33), C20(H20), C50(H50), C19(H19), C46(H46),
  C13(H13), C47(H47)
7.e Idealised Me refined as rotating group:
 C79(H79A,H79B,H79C), C76(H76A,H76B,H76C)
7.f Idealised tetrahedral OH refined as rotating group:
 O7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy01 Dy 0.39879(6) 0.55755(8) 0.27649(5) 0.0493(5) Uani 1 1 d . . . . .
O6 O 0.5017(8) 0.5938(10) 0.2453(6) 0.047(4) Uani 1 1 d . . . . .
O2 O 0.3571(8) 0.6509(10) 0.2161(6) 0.052(4) Uani 1 1 d . . . . .
O4 O 0.2704(8) 0.5406(11) 0.2708(7) 0.048(4) Uani 1 1 d D . . . .
O5 O 0.3795(9) 0.4745(10) 0.3455(7) 0.053(4) Uani 1 1 d . . . . .
O1 O 0.3590(7) 0.4462(10) 0.2048(6) 0.044(3) Uani 1 1 d . . . . .
O3 O 0.3490(7) 0.6991(9) 0.3214(6) 0.042(3) Uani 1 1 d . . . . .
N4 N 0.4769(11) 0.6346(13) 0.3472(8) 0.049(4) Uani 1 1 d . . . . .
C38 C 0.5436(12) 0.6433(14) 0.3528(9) 0.044(5) Uani 1 1 d . . . . .
H38 H 0.564514 0.666286 0.384676 0.052 Uiso 1 1 calc R U . . .
C1 C 0.2366(12) 0.4045(15) 0.1902(10) 0.048(7) Uani 1 1 d . . . . .
C10 C 0.4588(13) 0.3428(17) 0.3605(12) 0.059(6) Uani 1 1 d . U . . .
O8 O 0.1876(10) 0.6339(13) 0.2028(8) 0.074(5) Uani 1 1 d G . . . .
H8C H 0.192941 0.690418 0.190050 0.111 Uiso 1 1 d DG U . . .
H8D H 0.143358 0.620601 0.194431 0.111 Uiso 1 1 d DG U . . .
C5 C 0.2878(12) 0.5071(16) 0.1325(10) 0.047(5) Uani 1 1 d . . . . .
C58 C 0.2406(14) 0.3470(16) 0.2390(11) 0.056(7) Uani 1 1 d . . . . .
H58A H 0.214788 0.286158 0.231807 0.067 Uiso 1 1 calc R U . . .
H58B H 0.290588 0.330502 0.249583 0.067 Uiso 1 1 calc R U . . .
C23 C 0.3368(12) 0.6737(16) 0.1263(10) 0.051(7) Uani 1 1 d . . . . .
C35 C 0.2827(13) 0.7381(18) 0.3046(10) 0.053(7) Uani 1 1 d . . . . .
N6 N 0.8054(11) 0.6342(15) 0.3604(11) 0.071(5) Uani 1 1 d . . . . .
N5 N 0.7880(11) 0.6187(13) 0.3140(10) 0.060(4) Uani 1 1 d . . . . .
C39 C 0.5926(12) 0.6213(14) 0.3146(11) 0.048(5) Uani 1 1 d . . . . .
C28 C 0.3411(12) 0.7079(15) 0.1759(10) 0.046(5) Uani 1 1 d . . . . .
C29 C 0.3383(14) 0.8386(17) 0.2388(11) 0.058(6) Uani 1 1 d . . . . .
H29A H 0.381702 0.811319 0.257355 0.069 Uiso 1 1 calc R U . . .
H29B H 0.343029 0.909172 0.239212 0.069 Uiso 1 1 calc R U . . .
N1 N 0.4594(10) 0.3996(13) 0.2753(9) 0.054(5) Uani 1 1 d . U . . .
O7 O 0.3708(12) 0.290(2) 0.0658(9) 0.099(7) Uani 1 1 d . . . . .
H7 H 0.394172 0.300693 0.041545 0.148 Uiso 1 1 calc R U . . .
C3 C 0.1677(13) 0.4653(16) 0.1140(10) 0.053(7) Uani 1 1 d . . . . .
N2 N 0.5134(15) 0.1953(17) 0.4720(11) 0.089(6) Uani 1 1 d . . . . .
C4 C 0.2262(13) 0.5105(17) 0.1024(10) 0.052(6) Uani 1 1 d . . . . .
H4A H 0.223646 0.546156 0.071889 0.063 Uiso 1 1 calc R U . . .
C34 C 0.2242(14) 0.7050(18) 0.3247(9) 0.058(7) Uani 1 1 d D . . . .
C25 C 0.313(2) 0.8307(19) 0.0942(12) 0.094(7) Uani 1 1 d D . . . .
C26 C 0.3185(16) 0.8631(17) 0.1440(11) 0.068(7) Uani 1 1 d . . . . .
H26 H 0.313270 0.929754 0.149763 0.081 Uiso 1 1 calc R U . . .
C52 C 0.2067(14) 0.5271(19) 0.3424(14) 0.070(9) Uani 1 1 d . . . . .
C2 C 0.1728(13) 0.4113(16) 0.1590(11) 0.056(7) Uani 1 1 d . . . . .
H2 H 0.132351 0.379336 0.168173 0.067 Uiso 1 1 calc R U . . .
C44 C 0.6629(13) 0.6275(17) 0.3297(11) 0.058(5) Uani 1 1 d . U . . .
H44 H 0.678064 0.640969 0.364281 0.070 Uiso 1 1 calc R U . . .
C57 C 0.2295(11) 0.4874(17) 0.2993(11) 0.049(7) Uani 1 1 d . . . . .
C40 C 0.5688(13) 0.6021(14) 0.2643(11) 0.046(7) Uani 1 1 d . . . . .
C41 C 0.6202(14) 0.5932(17) 0.2339(13) 0.064(6) Uani 1 1 d . . . . .
H41 H 0.605281 0.581041 0.199169 0.077 Uiso 1 1 calc R U . . .
C6 C 0.2947(12) 0.4531(15) 0.1748(9) 0.044(4) Uani 1 1 d . . . . .
C42 C 0.6881(14) 0.5993(16) 0.2468(11) 0.057(5) Uani 1 1 d . . . . .
H42 H 0.719865 0.593017 0.222160 0.069 Uiso 1 1 calc R U . . .
C53 C 0.1697(14) 0.470(2) 0.3720(13) 0.074(8) Uani 1 1 d . U . . .
H53 H 0.154947 0.496435 0.401975 0.088 Uiso 1 1 calc R U . . .
C14 C 0.4726(18) 0.270(2) 0.4421(14) 0.077(7) Uani 1 1 d . . . . .
C54 C 0.1532(16) 0.376(2) 0.3593(13) 0.080(8) Uani 1 1 d . U . . .
C8 C 0.4710(11) 0.3748(14) 0.2233(10) 0.043(6) Uani 1 1 d . . . . .
H8A H 0.497880 0.426133 0.208563 0.052 Uiso 1 1 calc R U . . .
H8B H 0.498165 0.314444 0.223028 0.052 Uiso 1 1 calc R U . . .
C22 C 0.3502(13) 0.5630(16) 0.1186(9) 0.051(6) Uani 1 1 d . . . . .
H22A H 0.356872 0.550326 0.082938 0.061 Uiso 1 1 calc R U . . .
H22B H 0.393402 0.542837 0.140256 0.061 Uiso 1 1 calc R U . . .
C15 C 0.4910(15) 0.2769(18) 0.3960(13) 0.069(9) Uani 1 1 d . . . . .
H15 H 0.526938 0.236092 0.386533 0.083 Uiso 1 1 calc R U . . .
C24 C 0.3224(15) 0.7359(18) 0.0864(12) 0.071(8) Uani 1 1 d . . . . .
H24 H 0.318949 0.712080 0.052785 0.085 Uiso 1 1 calc R U . . .
C43 C 0.7130(13) 0.6154(14) 0.2975(11) 0.052(4) Uani 1 1 d . . . . .
C27 C 0.3310(14) 0.8040(15) 0.1851(11) 0.057(6) Uani 1 1 d . . . . .
C51 C 0.2296(13) 0.6272(16) 0.3619(11) 0.058(7) Uani 1 1 d . . . . .
H51A H 0.200775 0.644695 0.389050 0.069 Uiso 1 1 calc R U . . .
H51B H 0.279156 0.623259 0.377477 0.069 Uiso 1 1 calc R U . . .
C31 C 0.2125(15) 0.8523(19) 0.2533(12) 0.066(8) Uani 1 1 d . . . . .
H31 H 0.208613 0.904039 0.229994 0.079 Uiso 1 1 calc R U . . .
C77 C 0.0684(18) 0.883(3) 0.1964(18) 0.117(9) Uani 1 1 d . . . . .
H77A H 0.110187 0.912189 0.184434 0.176 Uiso 1 1 calc R U . . .
H77B H 0.059023 0.821143 0.180059 0.176 Uiso 1 1 calc R U . . .
H77C H 0.027808 0.925676 0.187870 0.176 Uiso 1 1 calc R U . . .
C7 C 0.4020(11) 0.3634(14) 0.1938(10) 0.043(5) Uani 1 1 d . . . . .
H7A H 0.379505 0.303282 0.203389 0.051 Uiso 1 1 calc R U . . .
H7B H 0.406865 0.360777 0.157253 0.051 Uiso 1 1 calc R U . . .
C11 C 0.4073(16) 0.411(2) 0.3729(12) 0.072(9) Uani 1 1 d . . . . .
C9 C 0.4743(16) 0.3399(17) 0.3076(13) 0.074(8) Uani 1 1 d . U . . .
H9 H 0.498715 0.284934 0.297818 0.089 Uiso 1 1 calc R U . . .
C21 C 0.6015(12) 0.0790(18) 0.5265(11) 0.093(8) Uani 1 1 d D . . . .
H21 H 0.620237 0.112144 0.499980 0.111 Uiso 1 1 calc R U . . .
C66 C 0.0779(18) 0.582(3) 0.0752(17) 0.136(10) Uani 1 1 d . . . . .
H66A H 0.072617 0.609073 0.108419 0.203 Uiso 1 1 calc R U . . .
H66B H 0.115326 0.615678 0.060403 0.203 Uiso 1 1 calc R U . . .
H66C H 0.033470 0.588444 0.052963 0.203 Uiso 1 1 calc R U . . .
C36 C 0.3863(13) 0.7414(17) 0.3649(10) 0.053(5) Uani 1 1 d . . . . .
H36A H 0.353764 0.756370 0.390040 0.063 Uiso 1 1 calc R U . . .
H36B H 0.408949 0.801676 0.355697 0.063 Uiso 1 1 calc R U . . .
C37 C 0.4388(12) 0.6740(17) 0.3856(9) 0.049(4) Uani 1 1 d . . . . .
H37A H 0.472205 0.706325 0.411418 0.059 Uiso 1 1 calc R U . . .
H37B H 0.415787 0.621485 0.402400 0.059 Uiso 1 1 calc R U . . .
C32 C 0.1532(15) 0.8244(17) 0.2731(10) 0.068(8) Uani 1 1 d D . . . .
C49 C 0.9980(16) 0.619(2) 0.3600(15) 0.094(9) Uani 1 1 d . . . . .
H49 H 1.033008 0.609334 0.337936 0.113 Uiso 1 1 calc R U . . .
C16 C 0.5375(10) 0.0989(19) 0.5357(8) 0.083(6) Uani 1 1 d D . . . .
C78 C 0.0868(16) 0.972(2) 0.2826(18) 0.113(9) Uani 1 1 d . . . . .
H78A H 0.128240 1.005342 0.272862 0.170 Uiso 1 1 calc R U . . .
H78B H 0.044241 1.008057 0.270277 0.170 Uiso 1 1 calc R U . . .
H78C H 0.090691 0.966871 0.319504 0.170 Uiso 1 1 calc R U . . .
C55 C 0.1709(17) 0.335(2) 0.3135(13) 0.085(9) Uani 1 1 d . U . . .
H55 H 0.156624 0.272433 0.303509 0.102 Uiso 1 1 calc R U . . .
C18 C 0.5444(12) -0.0159(16) 0.5991(11) 0.082(6) Uani 1 1 d D . . . .
H18 H 0.522262 -0.049121 0.624060 0.099 Uiso 1 1 calc R U . . .
C56 C 0.2120(13) 0.3950(19) 0.2827(12) 0.062(8) Uani 1 1 d . . . . .
C30 C 0.2769(14) 0.8110(17) 0.2648(9) 0.051(7) Uani 1 1 d . . . . .
C45 C 0.8790(15) 0.634(2) 0.3735(14) 0.080(7) Uani 1 1 d . . . . .
C48 C 1.0183(17) 0.626(2) 0.4127(15) 0.095(9) Uani 1 1 d . . . . .
H48 H 1.066622 0.623684 0.426073 0.114 Uiso 1 1 calc R U . . .
C63 C 0.0985(18) 0.467(4) 0.0816(18) 0.132(9) Uani 1 1 d . . . . .
N3 N 0.4867(15) 0.1805(17) 0.5095(11) 0.090(6) Uani 1 1 d . . . . .
C17 C 0.5069(15) 0.0569(17) 0.5711(9) 0.087(7) Uani 1 1 d D . . . .
H17 H 0.460911 0.074914 0.577586 0.105 Uiso 1 1 calc R U . . .
C12 C 0.3933(18) 0.4014(19) 0.4245(13) 0.080(10) Uani 1 1 d . . . . .
H12 H 0.361437 0.445880 0.436358 0.096 Uiso 1 1 calc R U . . .
C33 C 0.1616(15) 0.751(2) 0.3083(12) 0.074(9) Uani 1 1 d . . . . .
H33 H 0.120749 0.730509 0.322384 0.089 Uiso 1 1 calc R U . . .
C20 C 0.6438(16) 0.0103(19) 0.5543(10) 0.108(10) Uani 1 1 d D . . . .
H20 H 0.691075 -0.000761 0.548235 0.129 Uiso 1 1 calc R U . . .
C50 C 0.9276(15) 0.625(2) 0.3399(14) 0.082(7) Uani 1 1 d . . . . .
H50 H 0.913803 0.623726 0.304415 0.098 Uiso 1 1 calc R U . . .
C65 C 0.1052(18) 0.433(4) 0.0293(17) 0.134(10) Uani 1 1 d . . . . .
H65A H 0.145837 0.463646 0.016947 0.202 Uiso 1 1 calc R U . . .
H65B H 0.111685 0.363225 0.029644 0.202 Uiso 1 1 calc R U . . .
H65C H 0.062329 0.449199 0.006991 0.202 Uiso 1 1 calc R U . . .
C19 C 0.6134(10) -0.041(2) 0.5915(9) 0.097(8) Uani 1 1 d D . . . .
H19 H 0.638262 -0.090511 0.610528 0.116 Uiso 1 1 calc R U . . .
C46 C 0.8999(17) 0.639(3) 0.4244(16) 0.115(12) Uani 1 1 d . . . . .
H46 H 0.865548 0.645615 0.447138 0.138 Uiso 1 1 calc R U . . .
C79 C 0.3002(19) 0.299(3) 0.0494(15) 0.114(13) Uani 1 1 d . . . . .
H79A H 0.289130 0.264350 0.017542 0.171 Uiso 1 1 calc R U . . .
H79B H 0.288345 0.366983 0.044182 0.171 Uiso 1 1 calc R U . . .
H79C H 0.272813 0.272441 0.074936 0.171 Uiso 1 1 calc R U . . .
C13 C 0.4225(18) 0.332(2) 0.4586(13) 0.086(10) Uani 1 1 d . . . . .
H13 H 0.409004 0.327727 0.491662 0.103 Uiso 1 1 calc R U . . .
C59 C 0.124(2) 0.306(3) 0.3986(19) 0.131(9) Uani 1 1 d . . . . .
C75 C 0.0825(18) 0.869(3) 0.2587(19) 0.111(8) Uani 1 1 d . . . . .
C76 C 0.0211(16) 0.827(3) 0.2750(18) 0.115(9) Uani 1 1 d . . . . .
H76A H 0.018958 0.759111 0.265958 0.172 Uiso 1 1 calc R U . . .
H76B H -0.020887 0.859780 0.258496 0.172 Uiso 1 1 calc R U . . .
H76C H 0.022899 0.833841 0.311755 0.172 Uiso 1 1 calc R U . . .
C60 C 0.183(2) 0.275(3) 0.4374(17) 0.130(10) Uani 1 1 d . . . . .
H60A H 0.220888 0.247200 0.420373 0.195 Uiso 1 1 calc R U . . .
H60B H 0.201493 0.331209 0.457156 0.195 Uiso 1 1 calc R U . . .
H60C H 0.165894 0.227976 0.460051 0.195 Uiso 1 1 calc R U . . .
C47 C 0.9694(17) 0.635(3) 0.4428(17) 0.111(12) Uani 1 1 d . . . . .
H47 H 0.982706 0.639443 0.478264 0.133 Uiso 1 1 calc R U . . .
C61 C 0.062(2) 0.352(3) 0.4215(19) 0.140(11) Uani 1 1 d . . . . .
H61A H 0.025132 0.370054 0.394344 0.210 Uiso 1 1 calc R U . . .
H61B H 0.042587 0.305405 0.443861 0.210 Uiso 1 1 calc R U . . .
H61C H 0.078186 0.408638 0.440966 0.210 Uiso 1 1 calc R U . . .
C64 C 0.0377(18) 0.423(4) 0.1030(18) 0.139(10) Uani 1 1 d . . . . .
H64A H 0.035617 0.447769 0.137249 0.208 Uiso 1 1 calc R U . . .
H64B H -0.005992 0.439400 0.081614 0.208 Uiso 1 1 calc R U . . .
H64C H 0.043364 0.353426 0.104268 0.208 Uiso 1 1 calc R U . . .
C62 C 0.093(2) 0.215(3) 0.3692(17) 0.134(10) Uani 1 1 d . . . . .
H62A H 0.054340 0.233165 0.343694 0.201 Uiso 1 1 calc R U . . .
H62B H 0.130332 0.183842 0.352576 0.201 Uiso 1 1 calc R U . . .
H62C H 0.075818 0.169536 0.393100 0.201 Uiso 1 1 calc R U . . .
C70 C 0.3713(19) 0.972(2) 0.0558(12) 0.095(7) Uani 0.66(3) 1 d G . P A 1
H70A H 0.414735 0.935593 0.053873 0.142 Uiso 0.66(3) 1 calc R U P A 1
H70B H 0.365635 1.019621 0.028612 0.142 Uiso 0.66(3) 1 calc R U P A 1
H70C H 0.373764 1.004263 0.088568 0.142 Uiso 0.66(3) 1 calc R U P A 1
C67 C 0.3080(18) 0.9031(15) 0.0498(8) 0.096(7) Uani 0.66(3) 1 d DG . P A 1
C69 C 0.304(2) 0.852(2) -0.0017(11) 0.097(7) Uani 0.66(3) 1 d G . P A 1
H69A H 0.347604 0.815868 -0.003603 0.145 Uiso 0.66(3) 1 calc R U P A 1
H69B H 0.263854 0.808183 -0.005456 0.145 Uiso 0.66(3) 1 calc R U P A 1
H69C H 0.298400 0.899765 -0.028894 0.145 Uiso 0.66(3) 1 calc R U P A 1
C68 C 0.2398(19) 0.960(2) 0.0528(14) 0.097(7) Uani 0.66(3) 1 d G . P A 1
H68A H 0.199501 0.916002 0.049018 0.145 Uiso 0.66(3) 1 calc R U P A 1
H68B H 0.242209 0.992267 0.085599 0.145 Uiso 0.66(3) 1 calc R U P A 1
H68C H 0.234080 1.007625 0.025643 0.145 Uiso 0.66(3) 1 calc R U P A 1
C74 C 0.295(4) 1.001(2) 0.0525(13) 0.097(7) Uani 0.34(3) 1 d G . P A 2
H74A H 0.269142 1.026938 0.079196 0.145 Uiso 0.34(3) 1 calc R U P A 2
H74B H 0.345239 1.014537 0.060743 0.145 Uiso 0.34(3) 1 calc R U P A 2
H74C H 0.277654 1.031718 0.020203 0.145 Uiso 0.34(3) 1 calc R U P A 2
C71 C 0.283(3) 0.892(2) 0.0482(11) 0.096(7) Uani 0.34(3) 1 d DG . P A 2
C73 C 0.324(4) 0.852(3) 0.0063(17) 0.097(7) Uani 0.34(3) 1 d G . P A 2
H73A H 0.316084 0.782881 0.003615 0.145 Uiso 0.34(3) 1 calc R U P A 2
H73B H 0.306321 0.882625 -0.025961 0.145 Uiso 0.34(3) 1 calc R U P A 2
H73C H 0.373907 0.865445 0.014579 0.145 Uiso 0.34(3) 1 calc R U P A 2
C72 C 0.204(3) 0.872(4) 0.0353(16) 0.095(7) Uani 0.34(3) 1 d G . P A 2
H72A H 0.178371 0.897270 0.062028 0.142 Uiso 0.34(3) 1 calc R U P A 2
H72B H 0.186824 0.901999 0.003024 0.142 Uiso 0.34(3) 1 calc R U P A 2
H72C H 0.196640 0.802283 0.032621 0.142 Uiso 0.34(3) 1 calc R U P A 2
H4 H 0.250436 0.569415 0.243743 0.07(9) Uiso 1 1 d DG . . . .
O0AA O 0.201(2) 0.8548(18) 0.4382(10) 0.117(17) Uani 0.5 1 d DG U P . .
H0AA H 0.174587 0.808001 0.425220 0.175 Uiso 0.5 1 d DG U P . .
H0AB H 0.241952 0.832693 0.450170 0.175 Uiso 0.5 1 d DG U P . .
O1AA O 0.196(2) 1.0369(16) 0.3922(12) 0.123(18) Uani 0.5 1 d DG U P . .
H1AA H 0.237890 1.061400 0.392228 0.184 Uiso 0.5 1 d DG U P . .
H1AB H 0.199635 0.978221 0.403083 0.184 Uiso 0.5 1 d DG U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy01 O6 2.282(16) . ?
Dy01 O2 2.150(16) . ?
Dy01 O4 2.453(15) . ?
Dy01 O5 2.242(17) . ?
Dy01 O1 2.510(14) . ?
Dy01 O3 2.554(13) . ?
Dy01 N4 2.503(19) . ?
Dy01 N1 2.494(18) . ?
O6 C40 1.33(3) . ?
O2 C28 1.34(3) . ?
O4 C57 1.37(3) . ?
O4 H4 0.8731 . ?
O5 C11 1.23(3) . ?
O1 C6 1.39(3) . ?
O1 C7 1.47(2) . ?
O3 C35 1.40(3) . ?
O3 C36 1.41(3) . ?
N4 C38 1.27(3) . ?
N4 C37 1.43(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.50(4) . ?
C1 C58 1.52(4) . ?
C1 C2 1.40(3) . ?
C1 C6 1.40(3) . ?
C10 C15 1.41(4) . ?
C10 C11 1.43(4) . ?
C10 C9 1.48(4) . ?
O8 H8C 0.8711 . ?
O8 H8D 0.8691 . ?
C5 C4 1.34(3) . ?
C5 C6 1.35(3) . ?
C5 C22 1.51(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C56 1.50(4) . ?
C23 C28 1.40(4) . ?
C23 C22 1.58(3) . ?
C23 C24 1.37(4) . ?
C35 C34 1.38(4) . ?
C35 C30 1.46(4) . ?
N6 N5 1.26(3) . ?
N6 C45 1.41(3) . ?
N5 C43 1.45(3) . ?
C39 C44 1.36(3) . ?
C39 C40 1.39(4) . ?
C28 C27 1.38(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C27 1.50(4) . ?
C29 C30 1.48(4) . ?
N1 C8 1.47(3) . ?
N1 C9 1.21(3) . ?
O7 H7 0.8400 . ?
O7 C79 1.37(3) . ?
C3 C4 1.35(3) . ?
C3 C2 1.41(4) . ?
C3 C63 1.49(4) . ?
N2 C14 1.48(4) . ?
N2 N3 1.19(4) . ?
C4 H4A 0.9500 . ?
C34 C51 1.47(4) . ?
C34 C33 1.38(3) . ?
C25 C26 1.39(4) . ?
C25 C24 1.36(4) . ?
C25 C67 1.55(3) . ?
C25 C71 1.55(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.37(4) . ?
C52 C57 1.39(4) . ?
C52 C53 1.37(4) . ?
C52 C51 1.54(4) . ?
C2 H2 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.37(4) . ?
C57 C56 1.39(3) . ?
C40 C41 1.35(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.30(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.39(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.38(4) . ?
C14 C15 1.32(4) . ?
C14 C13 1.40(5) . ?
C54 C55 1.42(5) . ?
C54 C59 1.58(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.46(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C15 H15 0.9500 . ?
C24 H24 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C31 H31 0.9500 . ?
C31 C32 1.36(4) . ?
C31 C30 1.36(3) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77 C75 1.66(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C11 C12 1.44(4) . ?
C9 H9 0.9500 . ?
C21 H21 0.9500 . ?
C21 C16 1.31(2) . ?
C21 C20 1.41(3) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 C63 1.66(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.44(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C32 C33 1.39(4) . ?
C32 C75 1.50(4) . ?
C49 H49 0.9500 . ?
C49 C48 1.42(5) . ?
C49 C50 1.39(4) . ?
C16 N3 1.60(4) . ?
C16 C17 1.31(2) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C78 C75 1.57(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.46(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.41(3) . ?
C18 C19 1.40(2) . ?
C45 C50 1.37(5) . ?
C45 C46 1.37(5) . ?
C48 H48 0.9500 . ?
C48 C47 1.31(5) . ?
C63 C65 1.49(6) . ?
C63 C64 1.49(6) . ?
C17 H17 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.39(4) . ?
C33 H33 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.40(2) . ?
C50 H50 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C19 H19 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.36(4) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C13 H13 0.9500 . ?
C59 C60 1.51(6) . ?
C59 C61 1.53(6) . ?
C59 C62 1.58(6) . ?
C75 C76 1.43(5) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C47 H47 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C70 C67 1.5388 . ?
C67 C69 1.5409 . ?
C67 C68 1.5374 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C74 C71 1.5388 . ?
C71 C73 1.5376 . ?
C71 C72 1.5389 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
O0AA H0AA 0.8694 . ?
O0AA H0AB 0.8694 . ?
O1AA H1AA 0.8709 . ?
O1AA H1AB 0.8699 . ?

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
O6 Dy01 O4 154.1(6) . . ?
O6 Dy01 O1 93.3(5) . . ?
O6 Dy01 O3 112.6(5) . . ?
O6 Dy01 N4 73.4(6) . . ?
O6 Dy01 N1 76.6(6) . . ?
O2 Dy01 O6 81.5(6) . . ?
O2 Dy01 O4 74.5(6) . . ?
O2 Dy01 O5 147.7(6) . . ?
O2 Dy01 O1 75.8(5) . . ?
O2 Dy01 O3 75.8(5) . . ?
O2 Dy01 N4 115.9(6) . . ?
O2 Dy01 N1 131.2(7) . . ?
O4 Dy01 O1 71.5(5) . . ?
O4 Dy01 O3 71.2(5) . . ?
O4 Dy01 N4 126.2(6) . . ?
O4 Dy01 N1 112.2(6) . . ?
O5 Dy01 O6 130.3(5) . . ?
O5 Dy01 O4 74.9(6) . . ?
O5 Dy01 O1 103.8(5) . . ?
O5 Dy01 O3 84.8(5) . . ?
O5 Dy01 N4 75.4(6) . . ?
O5 Dy01 N1 71.0(7) . . ?
O1 Dy01 O3 137.8(4) . . ?
N4 Dy01 O1 159.8(5) . . ?
N4 Dy01 O3 62.4(5) . . ?
N1 Dy01 O1 62.7(6) . . ?
N1 Dy01 O3 153.0(7) . . ?
N1 Dy01 N4 98.8(7) . . ?
C40 O6 Dy01 136.0(15) . . ?
C28 O2 Dy01 171.0(16) . . ?
Dy01 O4 H4 110.0 . . ?
C57 O4 Dy01 130.6(15) . . ?
C57 O4 H4 118.9 . . ?
C11 O5 Dy01 139.4(19) . . ?
C6 O1 Dy01 124.2(12) . . ?
C6 O1 C7 114.8(15) . . ?
C7 O1 Dy01 120.9(11) . . ?
C35 O3 Dy01 121.6(11) . . ?
C35 O3 C36 116.6(16) . . ?
C36 O3 Dy01 121.8(12) . . ?
C38 N4 Dy01 129.1(16) . . ?
C38 N4 C37 117.8(19) . . ?
C37 N4 Dy01 113.1(14) . . ?
N4 C38 H38 116.5 . . ?
N4 C38 C39 127(2) . . ?
C39 C38 H38 116.5 . . ?
C2 C1 C58 120(2) . . ?
C2 C1 C6 117(2) . . ?
C6 C1 C58 123(2) . . ?
C15 C10 C11 122(3) . . ?
C15 C10 C9 120(3) . . ?
C11 C10 C9 117(2) . . ?
H8C O8 H8D 104.4 . . ?
C4 C5 C6 121(2) . . ?
C4 C5 C22 120(2) . . ?
C6 C5 C22 120(2) . . ?
C1 C58 H58A 108.3 . . ?
C1 C58 H58B 108.3 . . ?
H58A C58 H58B 107.4 . . ?
C56 C58 C1 116(2) . . ?
C56 C58 H58A 108.3 . . ?
C56 C58 H58B 108.3 . . ?
C28 C23 C22 118(2) . . ?
C24 C23 C28 120(2) . . ?
C24 C23 C22 123(2) . . ?
O3 C35 C30 119(2) . . ?
C34 C35 O3 119(2) . . ?
C34 C35 C30 121(2) . . ?
N5 N6 C45 112(3) . . ?
N6 N5 C43 116(2) . . ?
C44 C39 C38 118(2) . . ?
C44 C39 C40 120(3) . . ?
C40 C39 C38 122(2) . . ?
O2 C28 C23 122(2) . . ?
O2 C28 C27 117(2) . . ?
C27 C28 C23 120(2) . . ?
H29A C29 H29B 107.9 . . ?
C27 C29 H29A 109.2 . . ?
C27 C29 H29B 109.2 . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C30 C29 C27 112(2) . . ?
C8 N1 Dy01 110.1(14) . . ?
C9 N1 Dy01 132(2) . . ?
C9 N1 C8 117(2) . . ?
C79 O7 H7 109.5 . . ?
C4 C3 C2 118(2) . . ?
C4 C3 C63 124(3) . . ?
C2 C3 C63 118(3) . . ?
N3 N2 C14 109(3) . . ?
C5 C4 C3 123(3) . . ?
C5 C4 H4A 118.7 . . ?
C3 C4 H4A 118.7 . . ?
C35 C34 C51 121(2) . . ?
C35 C34 C33 116(2) . . ?
C33 C34 C51 123(3) . . ?
C26 C25 C67 120(2) . . ?
C26 C25 C71 123(3) . . ?
C24 C25 C26 118(3) . . ?
C24 C25 C67 121(3) . . ?
C24 C25 C71 118(3) . . ?
C25 C26 H26 118.3 . . ?
C27 C26 C25 123(2) . . ?
C27 C26 H26 118.3 . . ?
C57 C52 C51 122(3) . . ?
C53 C52 C57 119(3) . . ?
C53 C52 C51 118(3) . . ?
C1 C2 C3 121(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C39 C44 H44 118.4 . . ?
C39 C44 C43 123(3) . . ?
C43 C44 H44 118.4 . . ?
O4 C57 C52 120(2) . . ?
O4 C57 C56 117(2) . . ?
C56 C57 C52 123(3) . . ?
O6 C40 C39 125(2) . . ?
O6 C40 C41 120(3) . . ?
C41 C40 C39 115(2) . . ?
C40 C41 H41 116.3 . . ?
C42 C41 C40 127(3) . . ?
C42 C41 H41 116.3 . . ?
O1 C6 C1 118(2) . . ?
C5 C6 O1 121(2) . . ?
C5 C6 C1 121(2) . . ?
C41 C42 H42 120.7 . . ?
C41 C42 C43 119(3) . . ?
C43 C42 H42 120.7 . . ?
C52 C53 H53 119.1 . . ?
C52 C53 C54 122(3) . . ?
C54 C53 H53 119.1 . . ?
C15 C14 N2 112(3) . . ?
C15 C14 C13 121(3) . . ?
C13 C14 N2 127(4) . . ?
C53 C54 C55 121(3) . . ?
C53 C54 C59 121(3) . . ?
C55 C54 C59 117(3) . . ?
N1 C8 H8A 110.2 . . ?
N1 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
C7 C8 N1 107.6(19) . . ?
C7 C8 H8A 110.2 . . ?
C7 C8 H8B 110.2 . . ?
C5 C22 C23 109.2(19) . . ?
C5 C22 H22A 109.8 . . ?
C5 C22 H22B 109.8 . . ?
C23 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
C10 C15 H15 119.2 . . ?
C14 C15 C10 122(3) . . ?
C14 C15 H15 119.2 . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121(3) . . ?
C25 C24 H24 119.4 . . ?
C44 C43 N5 123(3) . . ?
C44 C43 C42 116(2) . . ?
C42 C43 N5 121(2) . . ?
C28 C27 C29 119(2) . . ?
C26 C27 C28 117(3) . . ?
C26 C27 C29 124(2) . . ?
C34 C51 C52 117(2) . . ?
C34 C51 H51A 108.1 . . ?
C34 C51 H51B 108.1 . . ?
C52 C51 H51A 108.1 . . ?
C52 C51 H51B 108.1 . . ?
H51A C51 H51B 107.3 . . ?
C32 C31 H31 117.8 . . ?
C30 C31 H31 117.8 . . ?
C30 C31 C32 124(3) . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
O1 C7 H7A 110.2 . . ?
O1 C7 H7B 110.2 . . ?
C8 C7 O1 107.4(16) . . ?
C8 C7 H7A 110.2 . . ?
C8 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
O5 C11 C10 127(3) . . ?
O5 C11 C12 121(3) . . ?
C10 C11 C12 112(3) . . ?
C10 C9 H9 116.5 . . ?
N1 C9 C10 127(3) . . ?
N1 C9 H9 116.5 . . ?
C16 C21 H21 118.7 . . ?
C16 C21 C20 123(3) . . ?
C20 C21 H21 118.7 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
O3 C36 H36A 110.2 . . ?
O3 C36 H36B 110.2 . . ?
O3 C36 C37 107.5(17) . . ?
H36A C36 H36B 108.5 . . ?
C37 C36 H36A 110.2 . . ?
C37 C36 H36B 110.2 . . ?
N4 C37 C36 112(2) . . ?
N4 C37 H37A 109.3 . . ?
N4 C37 H37B 109.3 . . ?
C36 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C31 C32 C33 116(2) . . ?
C31 C32 C75 123(3) . . ?
C33 C32 C75 121(3) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C50 C49 C48 121(3) . . ?
C21 C16 N3 127(2) . . ?
C21 C16 C17 123(3) . . ?
C17 C16 N3 109.4(19) . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
C54 C55 H55 121.6 . . ?
C54 C55 C56 117(3) . . ?
C56 C55 H55 121.6 . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C19 C18 C17 122(3) . . ?
C57 C56 C58 124(2) . . ?
C57 C56 C55 118(3) . . ?
C55 C56 C58 117(3) . . ?
C35 C30 C29 122(2) . . ?
C31 C30 C35 116(3) . . ?
C31 C30 C29 122(2) . . ?
C50 C45 N6 125(3) . . ?
C46 C45 N6 114(3) . . ?
C46 C45 C50 121(3) . . ?
C49 C48 H48 120.5 . . ?
C47 C48 C49 119(3) . . ?
C47 C48 H48 120.5 . . ?
C3 C63 C66 105(3) . . ?
C65 C63 C3 111(3) . . ?
C65 C63 C66 105(4) . . ?
C65 C63 C64 113(4) . . ?
C64 C63 C3 117(4) . . ?
C64 C63 C66 104(3) . . ?
N2 N3 C16 101(2) . . ?
C16 C17 C18 118(3) . . ?
C16 C17 H17 121.2 . . ?
C18 C17 H17 121.2 . . ?
C11 C12 H12 117.3 . . ?
C13 C12 C11 125(3) . . ?
C13 C12 H12 117.3 . . ?
C34 C33 H33 117.2 . . ?
C32 C33 C34 126(3) . . ?
C32 C33 H33 117.2 . . ?
C21 C20 H20 121.3 . . ?
C19 C20 C21 117(3) . . ?
C19 C20 H20 121.3 . . ?
C49 C50 H50 121.5 . . ?
C45 C50 C49 117(3) . . ?
C45 C50 H50 121.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C18 C19 C20 117(3) . . ?
C18 C19 H19 121.6 . . ?
C20 C19 H19 121.6 . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 121(4) . . ?
C47 C46 H46 119.6 . . ?
O7 C79 H79A 109.5 . . ?
O7 C79 H79B 109.5 . . ?
O7 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C14 C13 H13 121.3 . . ?
C12 C13 C14 117(4) . . ?
C12 C13 H13 121.3 . . ?
C60 C59 C54 109(3) . . ?
C60 C59 C61 114(5) . . ?
C60 C59 C62 108(4) . . ?
C61 C59 C54 111(4) . . ?
C61 C59 C62 106(3) . . ?
C62 C59 C54 108(4) . . ?
C32 C75 C77 110(3) . . ?
C32 C75 C78 106(3) . . ?
C78 C75 C77 107(3) . . ?
C76 C75 C77 108(3) . . ?
C76 C75 C32 120(3) . . ?
C76 C75 C78 105(3) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C48 C47 C46 121(4) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
C70 C67 C25 111(2) . . ?
C70 C67 C69 109.5 . . ?
C69 C67 C25 112(2) . . ?
C68 C67 C25 106(2) . . ?
C68 C67 C70 109.5 . . ?
C68 C67 C69 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
C74 C71 C25 117(2) . . ?
C74 C71 C72 109.5 . . ?
C73 C71 C25 102(3) . . ?
C73 C71 C74 109.5 . . ?
C73 C71 C72 109.5 . . ?
C72 C71 C25 109(2) . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
H0AA O0AA H0AB 109.5 . . ?
H1AA O1AA H1AB 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy01 O6 C40 C39 -23(3) . . . . ?
Dy01 O6 C40 C41 157.6(17) . . . . ?
Dy01 O4 C57 C52 90(3) . . . . ?
Dy01 O4 C57 C56 -91(3) . . . . ?
Dy01 O5 C11 C10 -20(5) . . . . ?
Dy01 O5 C11 C12 155(2) . . . . ?
Dy01 O1 C6 C1 -89(2) . . . . ?
Dy01 O1 C6 C5 89(2) . . . . ?
Dy01 O1 C7 C8 -12(2) . . . . ?
Dy01 O3 C35 C34 92(2) . . . . ?
Dy01 O3 C35 C30 -86(2) . . . . ?
Dy01 O3 C36 C37 -18(3) . . . . ?
Dy01 N4 C38 C39 9(3) . . . . ?
Dy01 N4 C37 C36 -56(2) . . . . ?
Dy01 N1 C8 C7 -64.0(18) . . . . ?
Dy01 N1 C9 C10 1(5) . . . . ?
O6 C40 C41 C42 -180(2) . . . . ?
O2 C28 C27 C29 0(4) . . . . ?
O2 C28 C27 C26 177(2) . . . . ?
O4 C57 C56 C58 6(4) . . . . ?
O4 C57 C56 C55 177(2) . . . . ?
O5 C11 C12 C13 -179(3) . . . . ?
O3 C35 C34 C51 -2(3) . . . . ?
O3 C35 C34 C33 176(2) . . . . ?
O3 C35 C30 C29 5(3) . . . . ?
O3 C35 C30 C31 -174.2(19) . . . . ?
O3 C36 C37 N4 47(3) . . . . ?
N4 C38 C39 C44 -174(2) . . . . ?
N4 C38 C39 C40 11(3) . . . . ?
C38 N4 C37 C36 124(2) . . . . ?
C38 C39 C44 C43 -176(2) . . . . ?
C38 C39 C40 O6 -5(3) . . . . ?
C38 C39 C40 C41 173.6(19) . . . . ?
C1 C58 C56 C57 -50(3) . . . . ?
C1 C58 C56 C55 139(2) . . . . ?
C10 C11 C12 C13 -3(4) . . . . ?
C58 C1 C2 C3 179(2) . . . . ?
C58 C1 C6 O1 2(3) . . . . ?
C58 C1 C6 C5 -177(2) . . . . ?
C23 C28 C27 C29 -178(2) . . . . ?
C23 C28 C27 C26 -1(4) . . . . ?
C35 O3 C36 C37 161(2) . . . . ?
C35 C34 C51 C52 -101(3) . . . . ?
C35 C34 C33 C32 2(4) . . . . ?
N6 N5 C43 C44 0(3) . . . . ?
N6 N5 C43 C42 180(2) . . . . ?
N6 C45 C50 C49 -175(3) . . . . ?
N6 C45 C46 C47 177(3) . . . . ?
N5 N6 C45 C50 5(4) . . . . ?
N5 N6 C45 C46 -173(3) . . . . ?
C39 C44 C43 N5 -178(2) . . . . ?
C39 C44 C43 C42 2(3) . . . . ?
C39 C40 C41 C42 1(4) . . . . ?
C28 C23 C22 C5 73(3) . . . . ?
C28 C23 C24 C25 1(4) . . . . ?
N1 C8 C7 O1 47(2) . . . . ?
N2 C14 C15 C10 179(2) . . . . ?
N2 C14 C13 C12 177(3) . . . . ?
C4 C5 C6 O1 177(2) . . . . ?
C4 C5 C6 C1 -4(3) . . . . ?
C4 C5 C22 C23 71(3) . . . . ?
C4 C3 C2 C1 -1(4) . . . . ?
C4 C3 C63 C66 -58(4) . . . . ?
C4 C3 C63 C65 56(5) . . . . ?
C4 C3 C63 C64 -173(4) . . . . ?
C34 C35 C30 C29 -173(2) . . . . ?
C34 C35 C30 C31 8(3) . . . . ?
C25 C26 C27 C28 2(5) . . . . ?
C25 C26 C27 C29 179(3) . . . . ?
C26 C25 C24 C23 0(5) . . . . ?
C26 C25 C67 C70 56(4) . . . . ?
C26 C25 C67 C69 179(3) . . . . ?
C26 C25 C67 C68 -62(4) . . . . ?
C26 C25 C71 C74 31(5) . . . . ?
C26 C25 C71 C73 150(4) . . . . ?
C26 C25 C71 C72 -94(4) . . . . ?
C52 C57 C56 C58 -174(3) . . . . ?
C52 C57 C56 C55 -3(4) . . . . ?
C52 C53 C54 C55 -3(5) . . . . ?
C52 C53 C54 C59 168(3) . . . . ?
C2 C1 C58 C56 -78(3) . . . . ?
C2 C1 C6 O1 -179.1(19) . . . . ?
C2 C1 C6 C5 3(3) . . . . ?
C2 C3 C4 C5 -1(4) . . . . ?
C2 C3 C63 C66 124(3) . . . . ?
C2 C3 C63 C65 -123(4) . . . . ?
C2 C3 C63 C64 9(5) . . . . ?
C44 C39 C40 O6 180(2) . . . . ?
C44 C39 C40 C41 -1(3) . . . . ?
C57 C52 C53 C54 -2(5) . . . . ?
C57 C52 C51 C34 48(4) . . . . ?
C40 C39 C44 C43 0(3) . . . . ?
C40 C41 C42 C43 1(4) . . . . ?
C41 C42 C43 N5 177(2) . . . . ?
C41 C42 C43 C44 -3(3) . . . . ?
C6 O1 C7 C8 172(2) . . . . ?
C6 C1 C58 C56 101(3) . . . . ?
C6 C1 C2 C3 0(3) . . . . ?
C6 C5 C4 C3 4(4) . . . . ?
C6 C5 C22 C23 -110(2) . . . . ?
C53 C52 C57 O4 -176(2) . . . . ?
C53 C52 C57 C56 5(4) . . . . ?
C53 C52 C51 C34 -140(3) . . . . ?
C53 C54 C55 C56 5(5) . . . . ?
C53 C54 C59 C60 -76(5) . . . . ?
C53 C54 C59 C61 50(5) . . . . ?
C53 C54 C59 C62 166(3) . . . . ?
C14 N2 N3 C16 180(2) . . . . ?
C54 C55 C56 C58 170(3) . . . . ?
C54 C55 C56 C57 -1(4) . . . . ?
C8 N1 C9 C10 -171(2) . . . . ?
C22 C5 C4 C3 -177(2) . . . . ?
C22 C5 C6 O1 -2(3) . . . . ?
C22 C5 C6 C1 176(2) . . . . ?
C22 C23 C28 O2 1(3) . . . . ?
C22 C23 C28 C27 179(2) . . . . ?
C22 C23 C24 C25 -178(3) . . . . ?
C15 C10 C11 O5 175(3) . . . . ?
C15 C10 C11 C12 -1(4) . . . . ?
C15 C10 C9 N1 -168(3) . . . . ?
C15 C14 C13 C12 0(4) . . . . ?
C24 C23 C28 O2 -178(2) . . . . ?
C24 C23 C28 C27 0(4) . . . . ?
C24 C23 C22 C5 -108(3) . . . . ?
C24 C25 C26 C27 -2(5) . . . . ?
C24 C25 C67 C70 -114(3) . . . . ?
C24 C25 C67 C69 8(4) . . . . ?
C24 C25 C67 C68 127(3) . . . . ?
C24 C25 C71 C74 -161(3) . . . . ?
C24 C25 C71 C73 -41(4) . . . . ?
C24 C25 C71 C72 74(4) . . . . ?
C27 C29 C30 C35 109(3) . . . . ?
C27 C29 C30 C31 -71(3) . . . . ?
C51 C34 C33 C32 -180(3) . . . . ?
C51 C52 C57 O4 -4(4) . . . . ?
C51 C52 C57 C56 177(2) . . . . ?
C51 C52 C53 C54 -174(3) . . . . ?
C31 C32 C33 C34 0(4) . . . . ?
C31 C32 C75 C77 44(4) . . . . ?
C31 C32 C75 C78 -71(4) . . . . ?
C31 C32 C75 C76 171(4) . . . . ?
C7 O1 C6 C1 87(2) . . . . ?
C7 O1 C6 C5 -95(2) . . . . ?
C11 C10 C15 C14 4(4) . . . . ?
C11 C10 C9 N1 16(4) . . . . ?
C11 C12 C13 C14 4(5) . . . . ?
C9 C10 C15 C14 -172(3) . . . . ?
C9 C10 C11 O5 -9(4) . . . . ?
C9 C10 C11 C12 176(2) . . . . ?
C9 N1 C8 C7 110(3) . . . . ?
C21 C16 N3 N2 19(4) . . . . ?
C21 C16 C17 C18 -3(4) . . . . ?
C21 C20 C19 C18 -3(4) . . . . ?
C36 O3 C35 C34 -87(3) . . . . ?
C36 O3 C35 C30 95(3) . . . . ?
C37 N4 C38 C39 -170(2) . . . . ?
C32 C31 C30 C35 -6(4) . . . . ?
C32 C31 C30 C29 174(3) . . . . ?
C49 C48 C47 C46 -1(6) . . . . ?
C16 C21 C20 C19 3(4) . . . . ?
C55 C54 C59 C60 96(5) . . . . ?
C55 C54 C59 C61 -138(4) . . . . ?
C55 C54 C59 C62 -22(5) . . . . ?
C30 C35 C34 C51 176(2) . . . . ?
C30 C35 C34 C33 -6(4) . . . . ?
C30 C29 C27 C28 -75(3) . . . . ?
C30 C29 C27 C26 109(3) . . . . ?
C30 C31 C32 C33 2(4) . . . . ?
C30 C31 C32 C75 -178(3) . . . . ?
C45 N6 N5 C43 178(2) . . . . ?
C45 C46 C47 C48 0(7) . . . . ?
C48 C49 C50 C45 -3(5) . . . . ?
C63 C3 C4 C5 -180(3) . . . . ?
C63 C3 C2 C1 178(3) . . . . ?
N3 N2 C14 C15 -168(3) . . . . ?
N3 N2 C14 C13 15(4) . . . . ?
N3 C16 C17 C18 -179(2) . . . . ?
C17 C16 N3 N2 -165(3) . . . . ?
C17 C18 C19 C20 0(4) . . . . ?
C33 C34 C51 C52 80(3) . . . . ?
C33 C32 C75 C77 -136(3) . . . . ?
C33 C32 C75 C78 109(4) . . . . ?
C33 C32 C75 C76 -10(6) . . . . ?
C20 C21 C16 N3 175(3) . . . . ?
C20 C21 C16 C17 0(5) . . . . ?
C50 C49 C48 C47 2(5) . . . . ?
C50 C45 C46 C47 0(6) . . . . ?
C19 C18 C17 C16 3(4) . . . . ?
C46 C45 C50 C49 2(5) . . . . ?
C13 C14 C15 C10 -3(4) . . . . ?
C59 C54 C55 C56 -167(3) . . . . ?
C75 C32 C33 C34 -180(3) . . . . ?
C67 C25 C26 C27 -172(3) . . . . ?
C67 C25 C24 C23 171(3) . . . . ?
C71 C25 C26 C27 166(4) . . . . ?
C71 C25 C24 C23 -169(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
