# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2050769'
loop_
_audit_author_name
_audit_author_address
'Scott Dalgarno'
;Heriot Watt University
United Kingdom
;
_audit_update_record             
;
2020-12-16 deposited with the CCDC.	2021-06-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H111 N2 O8 Y'
_chemical_formula_weight         1245.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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                   23.819(5)
_cell_length_b                   16.065(3)
_cell_length_c                   21.035(4)
_cell_angle_alpha                90
_cell_angle_beta                 120.37(3)
_cell_angle_gamma                90
_cell_volume                     6945(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9373
_cell_measurement_theta_min      1.62
_cell_measurement_theta_max      24.28

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_F_000             2688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.894
_shelx_estimated_absorpt_T_min   0.775
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7834
_exptl_absorpt_correction_T_max  0.9273
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration.
Afterwards scaling of reflection intensities was performed 
within STOE LANA.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix Mo'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            41717
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.114
_diffrn_reflns_theta_max         26.021
_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 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.948
_reflns_number_total             12916
_reflns_number_gt                10286
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.890
_reflns_Friedel_fraction_max     0.890
_reflns_Friedel_fraction_full    0.897

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

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.131.0 (STOE, 2017)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area X-Red32 1.63.2.0 (STOE, 2017) 
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1123P)²+2.8558P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.486(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12916
_refine_ls_number_parameters     767
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.1760
_refine_ls_wR_factor_gt          0.1588
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
Y1 Y 0.50726(6) 0.24560(3) 0.48778(6) 0.02355(16) Uani 1 1 d . . . . .
O1 O 0.4262(3) 0.1917(3) 0.5265(3) 0.0224(12) Uani 1 1 d . . . . .
O2 O 0.4529(3) 0.1514(3) 0.4071(3) 0.0257(13) Uani 1 1 d . . . . .
O3 O 0.5885(3) 0.1816(3) 0.4523(3) 0.0239(12) Uani 1 1 d . . . . .
O4 O 0.5626(3) 0.1575(3) 0.5741(3) 0.0280(13) Uani 1 1 d . . . . .
O1A1 O 0.4073(3) 0.3197(3) 0.4248(3) 0.0274(13) Uani 1 1 d . . . . .
O2A1 O 0.5052(3) 0.3214(4) 0.3908(3) 0.0301(14) Uani 1 1 d . . . . .
C1A1 C 0.2990(5) 0.3424(6) 0.3290(5) 0.038(2) Uani 1 1 d . . . . .
H1AA H 0.275717 0.352044 0.275666 0.057 Uiso 1 1 calc R U . . .
H1AB H 0.282434 0.291754 0.339718 0.057 Uiso 1 1 calc R U . . .
H1AC H 0.292364 0.389964 0.353642 0.057 Uiso 1 1 calc R U . . .
C2A1 C 0.3702(4) 0.3326(5) 0.3564(5) 0.030(2) Uani 1 1 d . . . . .
C3A1 C 0.3938(5) 0.3378(6) 0.3059(5) 0.034(2) Uani 1 1 d . . . . .
H3AA H 0.362746 0.344386 0.255056 0.041 Uiso 1 1 calc R U . . .
C4A1 C 0.4580(5) 0.3340(5) 0.3261(5) 0.030(2) Uani 1 1 d . . . . .
C5A1 C 0.4768(5) 0.3469(6) 0.2673(5) 0.043(2) Uani 1 1 d . . . . .
H5AA H 0.437426 0.356095 0.219442 0.065 Uiso 1 1 calc R U . . .
H5AB H 0.505392 0.395453 0.280151 0.065 Uiso 1 1 calc R U . . .
H5AC H 0.499552 0.297392 0.264701 0.065 Uiso 1 1 calc R U . . .
O1A2 O 0.6081(3) 0.3192(4) 0.5484(3) 0.0299(14) Uani 1 1 d . . . . .
O2A2 O 0.5078(3) 0.3350(4) 0.5777(3) 0.0298(13) Uani 1 1 d . . . . .
C1A2 C 0.7163(5) 0.3302(6) 0.6483(5) 0.040(2) Uani 1 1 d . . . . .
H1AD H 0.738558 0.339060 0.701731 0.060 Uiso 1 1 calc R U . . .
H1AE H 0.729739 0.276652 0.638013 0.060 Uiso 1 1 calc R U . . .
H1AF H 0.727845 0.375096 0.625447 0.060 Uiso 1 1 calc R U . . .
C2A2 C 0.6439(4) 0.3300(5) 0.6174(5) 0.0273(19) Uani 1 1 d . . . . .
C3A2 C 0.6210(4) 0.3431(5) 0.6658(5) 0.0290(19) Uani 1 1 d . . . . .
H3AB H 0.652077 0.350128 0.716609 0.035 Uiso 1 1 calc R U . . .
C4A2 C 0.5551(5) 0.3466(5) 0.6441(5) 0.030(2) Uani 1 1 d . . . . .
C5A2 C 0.5353(5) 0.3652(6) 0.7000(5) 0.037(2) Uani 1 1 d . . . . .
H5AD H 0.574203 0.372972 0.748463 0.055 Uiso 1 1 calc R U . . .
H5AE H 0.508950 0.416036 0.685769 0.055 Uiso 1 1 calc R U . . .
H5AF H 0.509656 0.318631 0.702089 0.055 Uiso 1 1 calc R U . . .
C1 C 0.3845(5) 0.2411(5) 0.5422(6) 0.030(2) Uani 1 1 d . . . . .
H1A H 0.392432 0.300277 0.538319 0.045 Uiso 1 1 calc R U . . .
H1B H 0.338987 0.227840 0.506698 0.045 Uiso 1 1 calc R U . . .
H1C H 0.393660 0.229008 0.592163 0.045 Uiso 1 1 calc R U . . .
C3 C 0.6313(5) 0.2297(6) 0.4358(5) 0.031(2) Uani 1 1 d . . . . .
H3A H 0.623252 0.289207 0.437672 0.046 Uiso 1 1 calc R U . . .
H3B H 0.676761 0.217019 0.472243 0.046 Uiso 1 1 calc R U . . .
H3C H 0.622878 0.215255 0.386488 0.046 Uiso 1 1 calc R U . . .
C12 C 0.3326(4) 0.1058(5) 0.3950(4) 0.0274(19) Uani 1 1 d . . . . .
H12A H 0.340110 0.166686 0.400678 0.033 Uiso 1 1 calc R U . . .
H12B H 0.285303 0.095873 0.372435 0.033 Uiso 1 1 calc R U . . .
C23 C 0.5022(4) 0.0922(5) 0.3194(4) 0.0261(18) Uani 1 1 d . . . . .
H23A H 0.505358 0.153382 0.325690 0.031 Uiso 1 1 calc R U . . .
H23B H 0.503675 0.078893 0.274259 0.031 Uiso 1 1 calc R U . . .
C34 C 0.6811(4) 0.1010(5) 0.5873(4) 0.0240(18) Uani 1 1 d . . . . .
H34A H 0.728557 0.090768 0.611986 0.029 Uiso 1 1 calc R U . . .
H34B H 0.673813 0.161803 0.579872 0.029 Uiso 1 1 calc R U . . .
C41 C 0.5108(4) 0.1065(5) 0.6631(4) 0.0231(17) Uani 1 1 d . . . . .
H41D H 0.509331 0.096008 0.708559 0.028 Uiso 1 1 calc R U . . .
H41E H 0.508656 0.167351 0.654945 0.028 Uiso 1 1 calc R U . . .
C101 C 0.4155(4) 0.1068(5) 0.5317(4) 0.0213(17) Uani 1 1 d . . . . .
C102 C 0.4536(4) 0.0656(5) 0.5991(4) 0.0222(16) Uani 1 1 d . . . . .
C103 C 0.4389(4) -0.0181(5) 0.6030(4) 0.0250(17) Uani 1 1 d . . . . .
H10G H 0.462835 -0.046463 0.648660 0.030 Uiso 1 1 calc R U . . .
C104 C 0.3910(4) -0.0612(5) 0.5433(4) 0.0230(17) Uani 1 1 d . . . . .
C105 C 0.3564(4) -0.0202(5) 0.4766(5) 0.0255(18) Uani 1 1 d . . . . .
H10H H 0.324161 -0.049620 0.434813 0.031 Uiso 1 1 calc R U . . .
C106 C 0.3680(4) 0.0651(5) 0.4694(4) 0.0231(17) Uani 1 1 d . . . . .
C107 C 0.3759(4) -0.1523(5) 0.5518(5) 0.0282(18) Uani 1 1 d . . . . .
C108 C 0.4386(4) -0.2038(5) 0.5909(5) 0.040(2) Uani 1 1 d . . . . .
H10A H 0.468567 -0.178434 0.638708 0.060 Uiso 1 1 calc R U . . .
H10B H 0.428245 -0.260657 0.598515 0.060 Uiso 1 1 calc R U . . .
H10C H 0.459043 -0.205202 0.560566 0.060 Uiso 1 1 calc R U . . .
C109 C 0.3430(5) -0.1546(5) 0.5989(6) 0.052(3) Uani 1 1 d . . . . .
H10D H 0.371510 -0.128167 0.646631 0.077 Uiso 1 1 calc R U . . .
H10E H 0.301534 -0.124550 0.573309 0.077 Uiso 1 1 calc R U . . .
H10F H 0.335021 -0.212546 0.606659 0.077 Uiso 1 1 calc R U . . .
C110 C 0.3306(5) -0.1938(5) 0.4778(5) 0.042(2) Uani 1 1 d . . . . .
H11A H 0.290035 -0.162008 0.451635 0.063 Uiso 1 1 calc R U . . .
H11B H 0.351791 -0.195267 0.448223 0.063 Uiso 1 1 calc R U . . .
H11C H 0.320993 -0.250721 0.486171 0.063 Uiso 1 1 calc R U . . .
C201 C 0.4160(4) 0.0973(5) 0.3554(4) 0.0238(17) Uani 1 1 d . . . . .
C202 C 0.3557(4) 0.0718(5) 0.3448(4) 0.0226(17) Uani 1 1 d . . . . .
C203 C 0.3205(4) 0.0111(5) 0.2936(4) 0.0252(18) Uani 1 1 d . . . . .
H20G H 0.279995 -0.005913 0.287894 0.030 Uiso 1 1 calc R U . . .
C204 C 0.3421(4) -0.0267(5) 0.2496(4) 0.0262(18) Uani 1 1 d . . . . .
C205 C 0.4009(4) 0.0011(5) 0.2583(4) 0.0253(17) Uani 1 1 d . . . . .
H20H H 0.416504 -0.022443 0.228673 0.030 Uiso 1 1 calc R U . . .
C206 C 0.4377(4) 0.0631(5) 0.3096(4) 0.0244(17) Uani 1 1 d . . . . .
C207 C 0.3022(4) -0.0972(5) 0.1972(4) 0.0300(19) Uani 1 1 d . . . . .
C208 C 0.3374(5) -0.1362(5) 0.1607(5) 0.047(2) Uani 1 1 d . . . . .
H20A H 0.345683 -0.093417 0.133253 0.070 Uiso 1 1 calc R U . . .
H20B H 0.378889 -0.159924 0.198690 0.070 Uiso 1 1 calc R U . . .
H20C H 0.310328 -0.180292 0.126895 0.070 Uiso 1 1 calc R U . . .
C209 C 0.2901(4) -0.1655(5) 0.2395(5) 0.0378(19) Uani 1 1 d . . . . .
H20D H 0.267512 -0.141789 0.263341 0.057 Uiso 1 1 calc R U . . .
H20E H 0.263278 -0.209380 0.205184 0.057 Uiso 1 1 calc R U . . .
H20F H 0.331839 -0.189013 0.276979 0.057 Uiso 1 1 calc R U . . .
C210 C 0.2365(4) -0.0633(5) 0.1365(5) 0.042(2) Uani 1 1 d . . . . .
H21A H 0.243936 -0.019487 0.109161 0.064 Uiso 1 1 calc R U . . .
H21B H 0.211338 -0.108522 0.102739 0.064 Uiso 1 1 calc R U . . .
H21C H 0.212364 -0.040343 0.158786 0.064 Uiso 1 1 calc R U . . .
C301 C 0.5984(4) 0.0957(4) 0.4503(5) 0.0243(18) Uani 1 1 d . . . . .
C302 C 0.5605(4) 0.0519(5) 0.3855(4) 0.0240(17) Uani 1 1 d . . . . .
C303 C 0.5743(4) -0.0318(5) 0.3836(4) 0.0251(18) Uani 1 1 d . . . . .
H30G H 0.547908 -0.062682 0.339801 0.030 Uiso 1 1 calc R U . . .
C304 C 0.6258(4) -0.0723(5) 0.4439(4) 0.0246(17) Uani 1 1 d . . . . .
C305 C 0.6603(4) -0.0251(5) 0.5076(5) 0.0251(18) Uani 1 1 d . . . . .
H30H H 0.694976 -0.051132 0.549761 0.030 Uiso 1 1 calc R U . . .
C306 C 0.6473(4) 0.0574(5) 0.5133(4) 0.0219(17) Uani 1 1 d . . . . .
C307 C 0.6437(4) -0.1627(5) 0.4398(5) 0.0274(18) Uani 1 1 d . . . . .
C308 C 0.6473(5) -0.2122(5) 0.5053(5) 0.046(2) Uani 1 1 d . . . . .
H30A H 0.604833 -0.210610 0.502094 0.069 Uiso 1 1 calc R U . . .
H30B H 0.659189 -0.270098 0.503148 0.069 Uiso 1 1 calc R U . . .
H30C H 0.680194 -0.187062 0.551848 0.069 Uiso 1 1 calc R U . . .
C309 C 0.5939(5) -0.2051(5) 0.3685(5) 0.042(2) Uani 1 1 d . . . . .
H30D H 0.551209 -0.204307 0.364685 0.063 Uiso 1 1 calc R U . . .
H30E H 0.591447 -0.175490 0.326414 0.063 Uiso 1 1 calc R U . . .
H30F H 0.607191 -0.262886 0.368536 0.063 Uiso 1 1 calc R U . . .
C310 C 0.7095(5) -0.1648(5) 0.4443(6) 0.051(2) Uani 1 1 d . . . . .
H31A H 0.742146 -0.137687 0.489900 0.076 Uiso 1 1 calc R U . . .
H31B H 0.722245 -0.222736 0.443998 0.076 Uiso 1 1 calc R U . . .
H31C H 0.706501 -0.135339 0.401877 0.076 Uiso 1 1 calc R U . . .
C401 C 0.5963(4) 0.1025(5) 0.6263(4) 0.0233(17) Uani 1 1 d . . . . .
C402 C 0.6556(4) 0.0700(5) 0.6358(4) 0.0238(17) Uani 1 1 d . . . . .
C403 C 0.6882(4) 0.0078(5) 0.6881(4) 0.0230(17) Uani 1 1 d . . . . .
H40G H 0.727566 -0.013801 0.693699 0.028 Uiso 1 1 calc R U . . .
C404 C 0.6651(4) -0.0240(5) 0.7325(4) 0.0247(17) Uani 1 1 d . . . . .
C405 C 0.6083(4) 0.0116(5) 0.7236(4) 0.0248(17) Uani 1 1 d . . . . .
H40H H 0.592172 -0.007544 0.754097 0.030 Uiso 1 1 calc R U . . .
C406 C 0.5739(4) 0.0733(5) 0.6725(4) 0.0232(17) Uani 1 1 d . . . . .
C407 C 0.6976(4) -0.0966(5) 0.7855(4) 0.0250(17) Uani 1 1 d . . . . .
C408 C 0.7626(4) -0.1208(6) 0.7924(5) 0.042(2) Uani 1 1 d . . . . .
H40A H 0.781685 -0.167449 0.826864 0.063 Uiso 1 1 calc R U . . .
H40B H 0.755432 -0.137324 0.744005 0.063 Uiso 1 1 calc R U . . .
H40C H 0.792347 -0.073141 0.810793 0.063 Uiso 1 1 calc R U . . .
C409 C 0.7112(4) -0.0746(5) 0.8632(4) 0.0321(17) Uani 1 1 d . . . . .
H40D H 0.732035 -0.122025 0.896192 0.048 Uiso 1 1 calc R U . . .
H40E H 0.740184 -0.026166 0.881756 0.048 Uiso 1 1 calc R U . . .
H40F H 0.670177 -0.061518 0.861197 0.048 Uiso 1 1 calc R U . . .
C410 C 0.6516(5) -0.1718(5) 0.7568(5) 0.046(2) Uani 1 1 d . . . . .
H41A H 0.671747 -0.219000 0.790313 0.068 Uiso 1 1 calc R U . . .
H41B H 0.610449 -0.157580 0.754195 0.068 Uiso 1 1 calc R U . . .
H41C H 0.643150 -0.186828 0.707581 0.068 Uiso 1 1 calc R U . . .
N1 N -0.0003(4) -0.0627(3) -0.0267(3) 0.0263(15) Uani 1 1 d . . . . .
C11N C -0.0331(4) -0.1215(5) -0.0917(4) 0.0283(18) Uani 1 1 d . . . . .
H11D H -0.065932 -0.154377 -0.086816 0.034 Uiso 1 1 calc R U . . .
H11E H -0.000059 -0.160976 -0.088964 0.034 Uiso 1 1 calc R U . . .
C12N C -0.0664(4) -0.0811(5) -0.1672(4) 0.0327(18) Uani 1 1 d . . . . .
H12C H -0.034722 -0.046491 -0.172661 0.039 Uiso 1 1 calc R U . . .
H12D H -0.101892 -0.044323 -0.172377 0.039 Uiso 1 1 calc R U . . .
C13N C -0.0945(5) -0.1479(6) -0.2275(4) 0.038(2) Uani 1 1 d . . . . .
H13A H -0.058507 -0.182378 -0.223790 0.046 Uiso 1 1 calc R U . . .
H13B H -0.123765 -0.184688 -0.219622 0.046 Uiso 1 1 calc R U . . .
C14N C -0.1317(5) -0.1105(6) -0.3034(5) 0.047(2) Uani 1 1 d . . . . .
H14A H -0.148780 -0.155048 -0.340252 0.070 Uiso 1 1 calc R U . . .
H14B H -0.167896 -0.077139 -0.307619 0.070 Uiso 1 1 calc R U . . .
H14C H -0.102661 -0.074829 -0.311786 0.070 Uiso 1 1 calc R U . . .
C21N C 0.0454(4) -0.0032(5) -0.0354(5) 0.0297(18) Uani 1 1 d . . . . .
H21D H 0.018772 0.035966 -0.076001 0.036 Uiso 1 1 calc R U . . .
H21E H 0.069434 0.029889 0.010377 0.036 Uiso 1 1 calc R U . . .
C22N C 0.0943(4) -0.0447(5) -0.0512(5) 0.0332(19) Uani 1 1 d . . . . .
H22A H 0.071019 -0.077734 -0.097049 0.040 Uiso 1 1 calc R U . . .
H22B H 0.122172 -0.082933 -0.010351 0.040 Uiso 1 1 calc R U . . .
C23N C 0.1362(4) 0.0206(6) -0.0594(5) 0.036(2) Uani 1 1 d . . . . .
H23C H 0.158242 0.054796 -0.014062 0.043 Uiso 1 1 calc R U . . .
H23D H 0.108301 0.057859 -0.101083 0.043 Uiso 1 1 calc R U . . .
C24N C 0.1869(5) -0.0195(6) -0.0729(5) 0.040(2) Uani 1 1 d . . . . .
H24A H 0.213292 0.023926 -0.078039 0.059 Uiso 1 1 calc R U . . .
H24B H 0.215050 -0.055669 -0.031319 0.059 Uiso 1 1 calc R U . . .
H24C H 0.165162 -0.052609 -0.118247 0.059 Uiso 1 1 calc R U . . .
C31N C 0.0379(4) -0.1163(5) 0.0416(4) 0.0297(19) Uani 1 1 d . . . . .
H31D H 0.008943 -0.160876 0.040996 0.036 Uiso 1 1 calc R U . . .
H31E H 0.074024 -0.143341 0.039001 0.036 Uiso 1 1 calc R U . . .
C32N C 0.0659(4) -0.0703(5) 0.1140(4) 0.0300(17) Uani 1 1 d . . . . .
H32A H 0.030473 -0.041870 0.117052 0.036 Uiso 1 1 calc R U . . .
H32B H 0.096852 -0.027348 0.116620 0.036 Uiso 1 1 calc R U . . .
C33N C 0.1009(5) -0.1303(5) 0.1785(4) 0.0351(19) Uani 1 1 d . . . . .
H33A H 0.135668 -0.159518 0.174595 0.042 Uiso 1 1 calc R U . . .
H33B H 0.069686 -0.172698 0.176013 0.042 Uiso 1 1 calc R U . . .
C34N C 0.1310(5) -0.0855(5) 0.2528(5) 0.041(2) Uani 1 1 d . . . . .
H34C H 0.152948 -0.126020 0.292735 0.061 Uiso 1 1 calc R U . . .
H34D H 0.162564 -0.044206 0.255866 0.061 Uiso 1 1 calc R U . . .
H34E H 0.096609 -0.057381 0.257284 0.061 Uiso 1 1 calc R U . . .
C41N C -0.0506(4) -0.0101(5) -0.0211(4) 0.0299(18) Uani 1 1 d . . . . .
H41F H -0.078393 0.017336 -0.069200 0.036 Uiso 1 1 calc R U . . .
H41G H -0.027517 0.034233 0.015789 0.036 Uiso 1 1 calc R U . . .
C42N C -0.0946(4) -0.0571(5) 0.0003(5) 0.0339(19) Uani 1 1 d . . . . .
H42A H -0.126509 -0.090957 -0.041996 0.041 Uiso 1 1 calc R U . . .
H42B H -0.067994 -0.095315 0.041760 0.041 Uiso 1 1 calc R U . . .
C43N C -0.1308(4) 0.0038(6) 0.0229(5) 0.0329(19) Uani 1 1 d . . . . .
H43A H -0.099205 0.042466 0.060697 0.039 Uiso 1 1 calc R U . . .
H43B H -0.161654 0.037112 -0.020469 0.039 Uiso 1 1 calc R U . . .
C44N C -0.1680(5) -0.0424(6) 0.0536(5) 0.036(2) Uani 1 1 d . . . . .
H44A H -0.190739 -0.002171 0.067630 0.054 Uiso 1 1 calc R U . . .
H44B H -0.199783 -0.080090 0.015884 0.054 Uiso 1 1 calc R U . . .
H44C H -0.137409 -0.074742 0.096954 0.054 Uiso 1 1 calc R U . . .
N1S N 0.4565(4) -0.1777(5) 0.4165(5) 0.054(2) Uani 1 1 d . . . . .
C1S C 0.4801(4) -0.1197(5) 0.4518(5) 0.0342(18) Uani 1 1 d . . . . .
C2S C 0.5106(6) -0.0475(4) 0.4983(5) 0.0334(19) Uani 1 1 d . . . . .
H2S1 H 0.515141 -0.056809 0.546741 0.050 Uiso 1 1 calc R U . . .
H2S2 H 0.483507 0.001778 0.475427 0.050 Uiso 1 1 calc R U . . .
H2S3 H 0.553650 -0.038794 0.504106 0.050 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O4 2.149(6) . ?
Y1 O2 2.150(5) . ?
Y1 O2A1 2.355(5) . ?
Y1 O2A2 2.370(6) . ?
Y1 O1A1 2.376(6) . ?
Y1 O1A2 2.387(6) . ?
Y1 O1 2.593(5) . ?
Y1 O3 2.611(6) . ?
O1 C101 1.403(9) . ?
O1 C1 1.434(10) . ?
O2 C201 1.321(9) . ?
O3 C301 1.404(9) . ?
O3 C3 1.455(10) . ?
O4 C401 1.319(9) . ?
O1A1 C2A1 1.268(10) . ?
O2A1 C4A1 1.269(10) . ?
C1A1 C2A1 1.498(13) . ?
C2A1 C3A1 1.433(12) . ?
C3A1 C4A1 1.365(14) . ?
C4A1 C5A1 1.528(12) . ?
O1A2 C2A2 1.270(10) . ?
O2A2 C4A2 1.289(11) . ?
C1A2 C2A2 1.504(13) . ?
C2A2 C3A2 1.393(12) . ?
C3A2 C4A2 1.397(13) . ?
C4A2 C5A2 1.502(12) . ?
C12 C106 1.502(11) . ?
C12 C202 1.517(11) . ?
C23 C206 1.517(11) . ?
C23 C302 1.526(11) . ?
C34 C402 1.512(11) . ?
C34 C306 1.516(10) . ?
C41 C102 1.498(11) . ?
C41 C406 1.510(12) . ?
C101 C106 1.396(11) . ?
C101 C102 1.403(11) . ?
C102 C103 1.404(11) . ?
C103 C104 1.380(11) . ?
C104 C105 1.383(11) . ?
C104 C107 1.540(11) . ?
C105 C106 1.421(11) . ?
C107 C110 1.527(11) . ?
C107 C108 1.533(12) . ?
C107 C109 1.543(11) . ?
C201 C202 1.399(12) . ?
C201 C206 1.417(11) . ?
C202 C203 1.379(11) . ?
C203 C204 1.404(11) . ?
C204 C205 1.392(12) . ?
C204 C207 1.531(11) . ?
C205 C206 1.403(11) . ?
C207 C209 1.527(11) . ?
C207 C208 1.529(11) . ?
C207 C210 1.534(12) . ?
C301 C302 1.387(11) . ?
C301 C306 1.389(11) . ?
C302 C303 1.390(11) . ?
C303 C304 1.402(11) . ?
C304 C305 1.390(11) . ?
C304 C307 1.528(11) . ?
C305 C306 1.379(11) . ?
C307 C310 1.522(12) . ?
C307 C309 1.523(12) . ?
C307 C308 1.555(11) . ?
C401 C406 1.405(11) . ?
C401 C402 1.420(12) . ?
C402 C403 1.396(11) . ?
C403 C404 1.397(11) . ?
C404 C405 1.393(12) . ?
C404 C407 1.526(10) . ?
C405 C406 1.385(11) . ?
C407 C408 1.531(11) . ?
C407 C410 1.536(11) . ?
C407 C409 1.538(10) . ?
N1 C11N 1.513(9) . ?
N1 C41N 1.519(10) . ?
N1 C31N 1.520(10) . ?
N1 C21N 1.527(10) . ?
C11N C12N 1.517(10) . ?
C12N C13N 1.533(11) . ?
C13N C14N 1.505(12) . ?
C21N C22N 1.517(11) . ?
C22N C23N 1.517(12) . ?
C23N C24N 1.517(13) . ?
C31N C32N 1.511(10) . ?
C32N C33N 1.525(11) . ?
C33N C34N 1.530(11) . ?
C41N C42N 1.534(11) . ?
C42N C43N 1.529(11) . ?
C43N C44N 1.528(12) . ?
N1S C1S 1.145(10) . ?
C1S C2S 1.454(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
O4 Y1 O2 94.03(16) . . ?
O4 Y1 O2A1 143.9(2) . . ?
O2 Y1 O2A1 86.6(2) . . ?
O4 Y1 O2A2 88.4(2) . . ?
O2 Y1 O2A2 144.5(2) . . ?
O2A1 Y1 O2A2 111.54(17) . . ?
O4 Y1 O1A1 144.6(2) . . ?
O2 Y1 O1A1 83.0(2) . . ?
O2A1 Y1 O1A1 71.4(2) . . ?
O2A2 Y1 O1A1 75.0(2) . . ?
O4 Y1 O1A2 81.6(2) . . ?
O2 Y1 O1A2 144.3(2) . . ?
O2A1 Y1 O1A2 77.3(2) . . ?
O2A2 Y1 O1A2 71.1(2) . . ?
O1A1 Y1 O1A2 120.23(14) . . ?
O4 Y1 O1 75.6(2) . . ?
O2 Y1 O1 76.47(19) . . ?
O2A1 Y1 O1 138.7(2) . . ?
O2A2 Y1 O1 69.91(19) . . ?
O1A1 Y1 O1 69.38(19) . . ?
O1A2 Y1 O1 134.87(19) . . ?
O4 Y1 O3 75.8(2) . . ?
O2 Y1 O3 74.6(2) . . ?
O2A1 Y1 O3 69.53(19) . . ?
O2A2 Y1 O3 139.5(2) . . ?
O1A1 Y1 O3 135.71(19) . . ?
O1A2 Y1 O3 69.92(19) . . ?
O1 Y1 O3 137.29(12) . . ?
C101 O1 C1 110.2(6) . . ?
C101 O1 Y1 122.9(4) . . ?
C1 O1 Y1 126.8(5) . . ?
C201 O2 Y1 175.9(5) . . ?
C301 O3 C3 111.5(7) . . ?
C301 O3 Y1 123.8(5) . . ?
C3 O3 Y1 124.7(5) . . ?
C401 O4 Y1 179.1(5) . . ?
C2A1 O1A1 Y1 130.0(5) . . ?
C4A1 O2A1 Y1 129.0(6) . . ?
O1A1 C2A1 C3A1 122.7(8) . . ?
O1A1 C2A1 C1A1 117.3(8) . . ?
C3A1 C2A1 C1A1 120.0(8) . . ?
C4A1 C3A1 C2A1 124.3(8) . . ?
O2A1 C4A1 C3A1 126.0(8) . . ?
O2A1 C4A1 C5A1 115.2(8) . . ?
C3A1 C4A1 C5A1 118.8(8) . . ?
C2A2 O1A2 Y1 126.3(5) . . ?
C4A2 O2A2 Y1 126.9(5) . . ?
O1A2 C2A2 C3A2 124.8(8) . . ?
O1A2 C2A2 C1A2 117.1(8) . . ?
C3A2 C2A2 C1A2 118.1(8) . . ?
C2A2 C3A2 C4A2 123.9(8) . . ?
O2A2 C4A2 C3A2 124.8(8) . . ?
O2A2 C4A2 C5A2 115.3(8) . . ?
C3A2 C4A2 C5A2 119.9(8) . . ?
C106 C12 C202 111.0(7) . . ?
C206 C23 C302 112.6(6) . . ?
C402 C34 C306 110.7(6) . . ?
C102 C41 C406 110.9(6) . . ?
C106 C101 C102 121.7(7) . . ?
C106 C101 O1 119.1(7) . . ?
C102 C101 O1 119.2(7) . . ?
C101 C102 C103 117.2(7) . . ?
C101 C102 C41 122.1(7) . . ?
C103 C102 C41 120.6(7) . . ?
C104 C103 C102 122.9(8) . . ?
C103 C104 C105 118.6(7) . . ?
C103 C104 C107 120.3(7) . . ?
C105 C104 C107 121.0(7) . . ?
C104 C105 C106 121.2(8) . . ?
C101 C106 C105 118.2(7) . . ?
C101 C106 C12 122.1(7) . . ?
C105 C106 C12 119.6(7) . . ?
C110 C107 C108 107.8(7) . . ?
C110 C107 C104 112.5(7) . . ?
C108 C107 C104 110.7(7) . . ?
C110 C107 C109 108.5(8) . . ?
C108 C107 C109 108.4(7) . . ?
C104 C107 C109 108.8(6) . . ?
O2 C201 C202 121.8(7) . . ?
O2 C201 C206 119.7(7) . . ?
C202 C201 C206 118.5(7) . . ?
C203 C202 C201 120.1(7) . . ?
C203 C202 C12 120.5(7) . . ?
C201 C202 C12 119.2(7) . . ?
C202 C203 C204 122.7(8) . . ?
C205 C204 C203 117.1(8) . . ?
C205 C204 C207 123.3(7) . . ?
C203 C204 C207 119.6(8) . . ?
C204 C205 C206 121.7(7) . . ?
C205 C206 C201 119.8(7) . . ?
C205 C206 C23 121.3(7) . . ?
C201 C206 C23 118.8(7) . . ?
C209 C207 C208 108.1(7) . . ?
C209 C207 C204 110.1(7) . . ?
C208 C207 C204 111.5(7) . . ?
C209 C207 C210 109.1(7) . . ?
C208 C207 C210 108.4(7) . . ?
C204 C207 C210 109.7(7) . . ?
C302 C301 C306 121.8(7) . . ?
C302 C301 O3 119.5(7) . . ?
C306 C301 O3 118.7(7) . . ?
C301 C302 C303 118.3(8) . . ?
C301 C302 C23 121.4(7) . . ?
C303 C302 C23 120.2(7) . . ?
C302 C303 C304 122.2(8) . . ?
C305 C304 C303 116.2(7) . . ?
C305 C304 C307 121.8(7) . . ?
C303 C304 C307 122.0(7) . . ?
C306 C305 C304 123.9(8) . . ?
C305 C306 C301 117.4(8) . . ?
C305 C306 C34 120.5(8) . . ?
C301 C306 C34 121.9(7) . . ?
C310 C307 C309 108.4(7) . . ?
C310 C307 C304 109.0(7) . . ?
C309 C307 C304 112.4(7) . . ?
C310 C307 C308 109.8(8) . . ?
C309 C307 C308 108.1(7) . . ?
C304 C307 C308 109.1(7) . . ?
O4 C401 C406 121.0(8) . . ?
O4 C401 C402 120.5(7) . . ?
C406 C401 C402 118.6(7) . . ?
C403 C402 C401 119.4(7) . . ?
C403 C402 C34 120.9(7) . . ?
C401 C402 C34 119.6(7) . . ?
C402 C403 C404 122.6(8) . . ?
C405 C404 C403 116.4(7) . . ?
C405 C404 C407 120.7(7) . . ?
C403 C404 C407 122.9(7) . . ?
C406 C405 C404 123.4(7) . . ?
C405 C406 C401 119.5(8) . . ?
C405 C406 C41 120.9(7) . . ?
C401 C406 C41 119.5(7) . . ?
C404 C407 C408 112.2(7) . . ?
C404 C407 C410 108.5(7) . . ?
C408 C407 C410 108.9(7) . . ?
C404 C407 C409 111.0(6) . . ?
C408 C407 C409 107.3(7) . . ?
C410 C407 C409 108.9(7) . . ?
C11N N1 C41N 110.5(6) . . ?
C11N N1 C31N 106.8(5) . . ?
C41N N1 C31N 111.1(6) . . ?
C11N N1 C21N 110.9(6) . . ?
C41N N1 C21N 107.3(5) . . ?
C31N N1 C21N 110.2(7) . . ?
N1 C11N C12N 115.9(6) . . ?
C11N C12N C13N 110.2(7) . . ?
C14N C13N C12N 112.0(7) . . ?
C22N C21N N1 115.0(6) . . ?
C21N C22N C23N 110.1(7) . . ?
C22N C23N C24N 111.1(8) . . ?
C32N C31N N1 115.1(6) . . ?
C31N C32N C33N 110.6(6) . . ?
C32N C33N C34N 111.9(7) . . ?
N1 C41N C42N 115.6(6) . . ?
C43N C42N C41N 110.6(7) . . ?
C44N C43N C42N 111.0(7) . . ?
N1S C1S C2S 178.4(9) . . ?

_refine_diff_density_max         0.606
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.077



####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2050770'
loop_
_audit_author_name
_audit_author_address
'Scott Dalgarno'
;Heriot Watt University
United Kingdom
;
_audit_update_record             
;
2020-12-16 deposited with the CCDC.	2021-06-18 downloaded from the CCDC.
;
_audit_creation_date             2020-03-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.01.31 svn.r88ba2a32 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C56 H72 Gd O8), 2(C16 H36 N), 2(C2 H3 N)'
_chemical_formula_sum            'C148 H222 Gd2 N4 O16'
_chemical_formula_weight         2627.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.8101(7)
_cell_length_b                   16.0920(5)
_cell_length_c                   21.0561(10)
_cell_angle_alpha                90
_cell_angle_beta                 120.3280(10)
_cell_angle_gamma                90
_cell_volume                     6963.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.77
_shelx_estimated_absorpt_T_max   0.824
_shelx_estimated_absorpt_T_min   0.677
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0754 before and 0.0653 after correction.
The Ratio of minimum to maximum transmission is 0.8518.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2788
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            101381
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.118
_diffrn_reflns_theta_min         2.769
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6767
_reflns_number_total             7678
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.334
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7678
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.363
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+62.4516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1122
_refine_special_details          
;
 There is disorder present in the tBu groups and the CH3CN
 of crystallisation within the TBC4OMe2 cavity. This was 
 modelled effectively over two positions in all cases with
 partial occupancies of 0.5, dramatically improving the 
 agreement indices as a result. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C16-C15 = C17-C15 = C18-C15 = C19-C15 = C20-C15 = C21-C15 = C23-C22 = C24-C22
 = C25-C22 = C26-C22 = C27-C22 = C28-C22
 1.54 with sigma of 0.02
 C25-C27
 2.54 with sigma of 0.04
 C28-C24
 2.54 with sigma of 0.04
 C16-C18
 2.54 with sigma of 0.04
 C24-C26
 2.54 with sigma of 0.04
 C18-C20
 2.54 with sigma of 0.04
 C23-C25
 2.54 with sigma of 0.04
 C20-C16
 2.54 with sigma of 0.04
 C27-C23
 2.54 with sigma of 0.04
 C17-C19
 2.54 with sigma of 0.04
 C26-C28
 2.54 with sigma of 0.04
 C19-C21
 2.54 with sigma of 0.04
 C21-C17
 2.54 with sigma of 0.04
3. Others
 Fixed Sof: C43(0.5) H43A(0.5) H43B(0.5) H43C(0.5) C16(0.5) H16A(0.5)
 H16B(0.5) H16C(0.5) C44(0.5) C24(0.5) H24A(0.5) H24B(0.5) H24C(0.5) C26(0.5)
 H26A(0.5) H26B(0.5) H26C(0.5) N1(0.5) C25(0.5) H25A(0.5) H25B(0.5) H25C(0.5)
 C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5) C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5)
 C23(0.5) H23A(0.5) H23B(0.5) H23C(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5)
 C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5)
 C27(0.5) H27A(0.5) H27B(0.5) H27C(0.5) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C1(H1A,H1B), C35(H35A,H35B), C41(H41A,H41B), C39(H39A,H39B),
 C40(H40A,H40B), C36(H36A,H36B), C37(H37A,H37B)
4.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C5(H5), C3(H3), C10(H10), C12(H12)
4.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C43(H43A,H43B,H43C), C34(H34A,H34B,
 H34C), C42(H42A,H42B,H42C), C16(H16A,H16B,H16C), C38(H38A,H38B,H38C), C24(H24A,
 H24B,H24C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C),
 C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C18(H18A,H18B,H18C), C27(H27A,H27B,H27C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd01 Gd 0.5000 0.75288(2) 0.2500 0.01432(8) Uani 1 2 d S T P . .
O002 O 0.58159(14) 0.81335(17) 0.21306(16) 0.0185(6) Uani 1 1 d . . . . .
O003 O 0.55564(14) 0.84590(17) 0.33472(16) 0.0197(6) Uani 1 1 d . . . . .
O004 O 0.39798(14) 0.67811(18) 0.18651(16) 0.0210(6) Uani 1 1 d . . . . .
O005 O 0.49744(15) 0.6693(2) 0.15390(17) 0.0275(7) Uani 1 1 d . . . . .
C14 C 0.59060(19) 0.9007(2) 0.3861(2) 0.0172(8) Uani 1 1 d . . . . .
C7 C 0.59171(19) 0.8983(2) 0.2097(2) 0.0181(8) Uani 1 1 d . . . . .
C6 C 0.63952(18) 0.9385(2) 0.2721(2) 0.0171(8) Uani 1 1 d . . . . .
C9 C 0.65011(19) 0.9297(2) 0.3958(2) 0.0174(8) Uani 1 1 d . . . . .
C31 C 0.3620(2) 0.6673(2) 0.1175(2) 0.0220(9) Uani 1 1 d . . . . .
C8 C 0.67473(19) 0.8967(3) 0.3468(2) 0.0190(8) Uani 1 1 d . . . . .
H8A H 0.6676 0.8359 0.3407 0.023 Uiso 1 1 calc R U . . .
H8B H 0.7220 0.9073 0.3703 0.023 Uiso 1 1 calc R U . . .
N00C N 0.5000 0.4364(3) 0.2500 0.046(2) Uani 1 2 d S T P . .
C29 C 0.6241(2) 0.7649(3) 0.1976(2) 0.0259(9) Uani 1 1 d . . . . .
H29A H 0.6183 0.7058 0.2038 0.039 Uiso 1 1 calc R U . . .
H29B H 0.6693 0.7809 0.2315 0.039 Uiso 1 1 calc R U . . .
H29C H 0.6135 0.7751 0.1468 0.039 Uiso 1 1 calc R U . . .
C2 C 0.55334(19) 0.9410(3) 0.1437(2) 0.0205(8) Uani 1 1 d . . . . .
C32 C 0.3846(2) 0.6577(3) 0.0684(2) 0.0249(9) Uani 1 1 d . . . . .
H32 H 0.3534 0.6503 0.0178 0.030 Uiso 1 1 calc R U . . .
C13 C 0.56820(19) 0.9321(3) 0.4318(2) 0.0197(8) Uani 1 1 d . . . . .
C33 C 0.4506(2) 0.6584(3) 0.0892(2) 0.0257(9) Uani 1 1 d . . . . .
C5 C 0.65224(19) 1.0225(3) 0.2663(2) 0.0193(8) Uani 1 1 d . . . . .
H5 H 0.6853 1.0503 0.3084 0.023 Uiso 1 1 calc R U . . .
C1 C 0.49554(19) 0.9006(3) 0.0781(2) 0.0219(9) Uani 1 1 d . . . . .
H1A H 0.4974 0.9125 0.0330 0.026 Uiso 1 1 calc R U . . .
H1B H 0.4980 0.8396 0.0851 0.026 Uiso 1 1 calc R U . . .
C30 C 0.2895(2) 0.6635(3) 0.0876(3) 0.0339(11) Uani 1 1 d . . . . .
H30A H 0.2799 0.6195 0.1130 0.051 Uiso 1 1 calc R U . . .
H30B H 0.2671 0.6516 0.0348 0.051 Uiso 1 1 calc R U . . .
H30C H 0.2744 0.7170 0.0958 0.051 Uiso 1 1 calc R U . . .
C4 C 0.6174(2) 1.0667(3) 0.1998(2) 0.0212(9) Uani 1 1 d . . . . .
C43 C 0.4951(13) 1.0477(5) 0.2383(7) 0.018(3) Uani 0.5 1 d . . P A -1
H43A H 0.4502 1.0437 0.2278 0.027 Uiso 0.5 1 calc R U P A -1
H43B H 0.5187 0.9969 0.2630 0.027 Uiso 0.5 1 calc R U P A -1
H43C H 0.4952 1.0546 0.1921 0.027 Uiso 0.5 1 calc R U P A -1
C3 C 0.5677(2) 1.0245(3) 0.1406(2) 0.0237(9) Uani 1 1 d . . . . .
H3 H 0.5422 1.0539 0.0958 0.028 Uiso 1 1 calc R U . . .
C10 C 0.6838(2) 0.9916(3) 0.4476(2) 0.0209(8) Uani 1 1 d . . . . .
H10 H 0.7238 1.0110 0.4534 0.025 Uiso 1 1 calc R U . . .
C12 C 0.6034(2) 0.9942(3) 0.4828(2) 0.0233(9) Uani 1 1 d . . . . .
H12 H 0.5875 1.0154 0.5128 0.028 Uiso 1 1 calc R U . . .
C11 C 0.6614(2) 1.0263(3) 0.4913(2) 0.0225(9) Uani 1 1 d . . . . .
C34 C 0.4690(3) 0.6420(4) 0.0314(3) 0.0405(13) Uani 1 1 d . . . . .
H34A H 0.4949 0.6885 0.0300 0.061 Uiso 1 1 calc R U . . .
H34B H 0.4294 0.6362 -0.0168 0.061 Uiso 1 1 calc R U . . .
H34C H 0.4945 0.5906 0.0434 0.061 Uiso 1 1 calc R U . . .
C35 C 0.4643(3) 0.3802(3) 0.1826(4) 0.0440(15) Uani 1 1 d . . . . .
H35A H 0.4954 0.3383 0.1841 0.053 Uiso 1 1 calc R U . . .
H35B H 0.4297 0.3499 0.1861 0.053 Uiso 1 1 calc R U . . .
C15 C 0.6342(2) 1.1578(3) 0.1946(3) 0.0307(11) Uani 1 1 d D . . . .
C41 C 0.6337(3) 0.5121(4) 0.2098(3) 0.0413(13) Uani 1 1 d . . . . .
H41A H 0.6606 0.5456 0.2546 0.050 Uiso 1 1 calc R U . . .
H41B H 0.6037 0.5502 0.1702 0.050 Uiso 1 1 calc R U . . .
C22 C 0.6974(3) 1.0973(3) 0.5443(3) 0.0392(13) Uani 1 1 d D . . . .
C39 C 0.5475(3) 0.4936(3) 0.2422(5) 0.062(2) Uani 1 1 d . . . . .
H39A H 0.5222 0.5343 0.2026 0.074 Uiso 1 1 calc R U . . .
H39B H 0.5730 0.5250 0.2886 0.074 Uiso 1 1 calc R U . . .
C42 C 0.6777(3) 0.4686(4) 0.1867(3) 0.0442(14) Uani 1 1 d . . . . .
H42A H 0.6509 0.4393 0.1401 0.066 Uiso 1 1 calc R U . . .
H42B H 0.7057 0.4286 0.2248 0.066 Uiso 1 1 calc R U . . .
H42C H 0.7048 0.5100 0.1805 0.066 Uiso 1 1 calc R U . . .
C40 C 0.5945(3) 0.4488(4) 0.2249(4) 0.0546(19) Uani 1 1 d . . . . .
H40A H 0.6243 0.4133 0.2671 0.066 Uiso 1 1 calc R U . . .
H40B H 0.5700 0.4126 0.1814 0.066 Uiso 1 1 calc R U . . .
C36 C 0.4337(3) 0.4242(4) 0.1091(4) 0.059(2) Uani 1 1 d . . . . .
H36A H 0.4003 0.4638 0.1051 0.070 Uiso 1 1 calc R U . . .
H36B H 0.4673 0.4559 0.1050 0.070 Uiso 1 1 calc R U . . .
C37 C 0.4032(3) 0.3617(4) 0.0485(4) 0.0580(19) Uani 1 1 d . . . . .
H37A H 0.3712 0.3285 0.0546 0.070 Uiso 1 1 calc R U . . .
H37B H 0.4373 0.3234 0.0522 0.070 Uiso 1 1 calc R U . . .
C16 C 0.5693(5) 1.2037(7) 0.1490(7) 0.032(3) Uani 0.5 1 d D . P B 1
H16A H 0.5446 1.2015 0.1747 0.049 Uiso 0.5 1 calc R U P B 1
H16B H 0.5441 1.1770 0.1008 0.049 Uiso 0.5 1 calc R U P B 1
H16C H 0.5777 1.2617 0.1425 0.049 Uiso 0.5 1 calc R U P B 1
C38 C 0.3686(4) 0.4022(5) -0.0286(5) 0.079(3) Uani 1 1 d . . . . .
H38A H 0.3491 0.3589 -0.0663 0.119 Uiso 1 1 calc R U . . .
H38B H 0.4003 0.4337 -0.0356 0.119 Uiso 1 1 calc R U . . .
H38C H 0.3345 0.4398 -0.0329 0.119 Uiso 1 1 calc R U . . .
C44 C 0.5271(5) 1.1196(6) 0.2862(5) 0.028(2) Uani 0.5 1 d . . P A -1
C24 C 0.7563(5) 1.1229(6) 0.5540(6) 0.033(2) Uani 0.5 1 d D . P C 1
H24A H 0.7869 1.0762 0.5716 0.049 Uiso 0.5 1 calc R U P C 1
H24B H 0.7736 1.1680 0.5902 0.049 Uiso 0.5 1 calc R U P C 1
H24C H 0.7505 1.1428 0.5070 0.049 Uiso 0.5 1 calc R U P C 1
C26 C 0.7044(4) 1.0751(5) 0.6241(4) 0.0237(18) Uani 0.5 1 d D . P C 1
H26A H 0.6615 1.0609 0.6169 0.036 Uiso 0.5 1 calc R U P C 1
H26B H 0.7219 1.1234 0.6567 0.036 Uiso 0.5 1 calc R U P C 1
H26C H 0.7339 1.0278 0.6462 0.036 Uiso 0.5 1 calc R U P C 1
N1 N 0.5503(5) 1.1784(5) 0.3208(6) 0.043(2) Uani 0.5 1 d . . P A -1
C25 C 0.7696(4) 1.0632(7) 0.6009(5) 0.035(2) Uani 0.5 1 d D . P C 2
H25A H 0.7668 1.0168 0.6293 0.052 Uiso 0.5 1 calc R U P C 2
H25B H 0.7957 1.1080 0.6345 0.052 Uiso 0.5 1 calc R U P C 2
H25C H 0.7903 1.0443 0.5733 0.052 Uiso 0.5 1 calc R U P C 2
C28 C 0.6447(5) 1.1719(5) 0.5189(5) 0.032(2) Uani 0.5 1 d D . P C 1
H28A H 0.6326 1.1900 0.4691 0.047 Uiso 0.5 1 calc R U P C 1
H28B H 0.6637 1.2187 0.5530 0.047 Uiso 0.5 1 calc R U P C 1
H28C H 0.6058 1.1521 0.5191 0.047 Uiso 0.5 1 calc R U P C 1
C20 C 0.6780(5) 1.1948(6) 0.2624(5) 0.032(2) Uani 0.5 1 d D . P B 1
H20A H 0.6916 1.2491 0.2537 0.049 Uiso 0.5 1 calc R U P B 1
H20B H 0.7163 1.1591 0.2892 0.049 Uiso 0.5 1 calc R U P B 1
H20C H 0.6568 1.2021 0.2916 0.049 Uiso 0.5 1 calc R U P B 1
C23 C 0.7172(5) 1.1654(6) 0.4992(6) 0.033(2) Uani 0.5 1 d D . P C 2
H23A H 0.7476 1.1395 0.4867 0.049 Uiso 0.5 1 calc R U P C 2
H23B H 0.7378 1.2141 0.5304 0.049 Uiso 0.5 1 calc R U P C 2
H23C H 0.6778 1.1827 0.4540 0.049 Uiso 0.5 1 calc R U P C 2
C19 C 0.7029(5) 1.1642(6) 0.2082(7) 0.042(3) Uani 0.5 1 d D . P B 2
H19A H 0.7054 1.1359 0.1685 0.062 Uiso 0.5 1 calc R U P B 2
H19B H 0.7331 1.1380 0.2553 0.062 Uiso 0.5 1 calc R U P B 2
H19C H 0.7145 1.2229 0.2095 0.062 Uiso 0.5 1 calc R U P B 2
C21 C 0.6392(6) 1.2102(6) 0.2650(5) 0.037(2) Uani 0.5 1 d D . P B 2
H21A H 0.6551 1.2665 0.2655 0.055 Uiso 0.5 1 calc R U P B 2
H21B H 0.6694 1.1818 0.3110 0.055 Uiso 0.5 1 calc R U P B 2
H21C H 0.5961 1.2133 0.2601 0.055 Uiso 0.5 1 calc R U P B 2
C18 C 0.6666(6) 1.1539(6) 0.1423(7) 0.040(3) Uani 0.5 1 d D . P B 1
H18A H 0.6346 1.1322 0.0938 0.060 Uiso 0.5 1 calc R U P B 1
H18B H 0.7047 1.1173 0.1649 0.060 Uiso 0.5 1 calc R U P B 1
H18C H 0.6799 1.2098 0.1369 0.060 Uiso 0.5 1 calc R U P B 1
C27 C 0.6699(6) 1.1381(7) 0.5788(7) 0.043(3) Uani 0.5 1 d D . P C 2
H27A H 0.6274 1.1603 0.5419 0.064 Uiso 0.5 1 calc R U P C 2
H27B H 0.6983 1.1838 0.6082 0.064 Uiso 0.5 1 calc R U P C 2
H27C H 0.6642 1.0993 0.6110 0.064 Uiso 0.5 1 calc R U P C 2
C17 C 0.5849(6) 1.2061(8) 0.1293(6) 0.035(3) Uani 0.5 1 d D . P B 2
H17A H 0.5426 1.2025 0.1263 0.052 Uiso 0.5 1 calc R U P B 2
H17B H 0.5815 1.1830 0.0844 0.052 Uiso 0.5 1 calc R U P B 2
H17C H 0.5985 1.2644 0.1346 0.052 Uiso 0.5 1 calc R U 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
Gd01 O002 2.618(3) 2_655 ?
Gd01 O002 2.618(3) . ?
Gd01 O003 2.189(3) . ?
Gd01 O003 2.189(3) 2_655 ?
Gd01 O004 2.420(3) 2_655 ?
Gd01 O004 2.420(3) . ?
Gd01 O005 2.405(3) 2_655 ?
Gd01 O005 2.405(3) . ?
O002 C7 1.396(5) . ?
O002 C29 1.439(5) . ?
O003 C14 1.316(5) . ?
O004 C31 1.271(5) . ?
O005 C33 1.263(5) . ?
C14 C9 1.405(6) . ?
C14 C13 1.408(6) . ?
C7 C6 1.390(6) . ?
C7 C2 1.399(5) . ?
C6 C8 1.517(5) . ?
C6 C5 1.403(6) . ?
C9 C8 1.515(6) . ?
C9 C10 1.394(6) . ?
C31 C32 1.395(6) . ?
C31 C30 1.511(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N00C C35 1.529(7) 2_655 ?
N00C C35 1.529(7) . ?
N00C C39 1.529(6) 2_655 ?
N00C C39 1.529(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C2 C1 1.518(6) . ?
C2 C3 1.396(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.403(6) . ?
C13 C1 1.512(6) 2_655 ?
C13 C12 1.394(6) . ?
C33 C34 1.511(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.407(6) . ?
C1 C13 1.512(6) 2_655 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C4 C3 1.387(6) . ?
C4 C15 1.539(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C44 1.470(15) . ?
C3 H3 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.391(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.399(6) . ?
C11 C22 1.523(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.514(9) . ?
C15 C16 1.535(11) . ?
C15 C20 1.407(9) . ?
C15 C19 1.514(9) . ?
C15 C21 1.656(10) . ?
C15 C18 1.633(9) . ?
C15 C17 1.496(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.529(7) . ?
C41 C40 1.520(7) . ?
C22 C24 1.375(9) . ?
C22 C26 1.642(9) . ?
C22 C25 1.615(10) . ?
C22 C28 1.621(9) . ?
C22 C23 1.666(9) . ?
C22 C27 1.367(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.523(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.494(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.546(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C44 N1 1.152(13) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O002 Gd01 O002 136.36(12) 2_655 . ?
O003 Gd01 O002 75.72(10) . . ?
O003 Gd01 O002 74.83(10) . 2_655 ?
O003 Gd01 O002 74.83(10) 2_655 . ?
O003 Gd01 O002 75.72(10) 2_655 2_655 ?
O003 Gd01 O003 93.71(15) 2_655 . ?
O003 Gd01 O004 144.68(10) 2_655 2_655 ?
O003 Gd01 O004 82.19(10) 2_655 . ?
O003 Gd01 O004 144.68(10) . . ?
O003 Gd01 O004 82.19(10) . 2_655 ?
O003 Gd01 O005 87.07(11) 2_655 . ?
O003 Gd01 O005 87.07(11) . 2_655 ?
O003 Gd01 O005 144.68(11) 2_655 2_655 ?
O003 Gd01 O005 144.68(11) . . ?
O004 Gd01 O002 135.17(9) 2_655 2_655 ?
O004 Gd01 O002 70.15(9) 2_655 . ?
O004 Gd01 O002 135.17(9) . . ?
O004 Gd01 O002 70.15(9) . 2_655 ?
O004 Gd01 O004 120.36(14) . 2_655 ?
O005 Gd01 O002 138.65(10) 2_655 . ?
O005 Gd01 O002 70.43(10) . . ?
O005 Gd01 O002 138.65(10) . 2_655 ?
O005 Gd01 O002 70.43(10) 2_655 2_655 ?
O005 Gd01 O004 77.21(10) 2_655 . ?
O005 Gd01 O004 77.21(10) . 2_655 ?
O005 Gd01 O004 70.44(10) 2_655 2_655 ?
O005 Gd01 O004 70.44(10) . . ?
O005 Gd01 O005 112.00(16) 2_655 . ?
C7 O002 Gd01 123.5(2) . . ?
C7 O002 C29 111.1(3) . . ?
C29 O002 Gd01 125.3(2) . . ?
C14 O003 Gd01 178.4(3) . . ?
C31 O004 Gd01 127.5(3) . . ?
C33 O005 Gd01 128.2(3) . . ?
O003 C14 C9 120.9(4) . . ?
O003 C14 C13 120.1(4) . . ?
C9 C14 C13 119.0(4) . . ?
O002 C7 C2 119.3(4) . . ?
C6 C7 O002 119.2(3) . . ?
C6 C7 C2 121.5(4) . . ?
C7 C6 C8 122.3(4) . . ?
C7 C6 C5 118.5(4) . . ?
C5 C6 C8 119.1(4) . . ?
C14 C9 C8 119.6(4) . . ?
C10 C9 C14 119.3(4) . . ?
C10 C9 C8 121.0(4) . . ?
O004 C31 C32 124.9(4) . . ?
O004 C31 C30 116.8(4) . . ?
C32 C31 C30 118.3(4) . . ?
C6 C8 H8A 109.6 . . ?
C6 C8 H8B 109.6 . . ?
C9 C8 C6 110.5(3) . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C35 N00C C35 107.3(5) . 2_655 ?
C35 N00C C39 110.6(3) . . ?
C35 N00C C39 111.1(4) . 2_655 ?
C35 N00C C39 111.1(4) 2_655 . ?
C35 N00C C39 110.6(3) 2_655 2_655 ?
C39 N00C C39 106.1(5) . 2_655 ?
O002 C29 H29A 109.5 . . ?
O002 C29 H29B 109.5 . . ?
O002 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C7 C2 C1 122.0(4) . . ?
C3 C2 C7 117.8(4) . . ?
C3 C2 C1 120.1(4) . . ?
C31 C32 H32 118.1 . . ?
C31 C32 C33 123.9(4) . . ?
C33 C32 H32 118.1 . . ?
C14 C13 C1 119.1(4) . 2_655 ?
C12 C13 C14 119.7(4) . . ?
C12 C13 C1 121.2(4) . 2_655 ?
O005 C33 C32 125.4(4) . . ?
O005 C33 C34 115.8(4) . . ?
C32 C33 C34 118.8(4) . . ?
C6 C5 H5 119.1 . . ?
C6 C5 C4 121.8(4) . . ?
C4 C5 H5 119.1 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
C13 C1 C2 111.5(4) 2_655 . ?
C13 C1 H1A 109.3 2_655 . ?
C13 C1 H1B 109.3 2_655 . ?
H1A C1 H1B 108.0 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C5 C4 C15 120.6(4) . . ?
C3 C4 C5 117.0(4) . . ?
C3 C4 C15 122.4(4) . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
C2 C3 H3 118.4 . . ?
C4 C3 C2 123.1(4) . . ?
C4 C3 H3 118.4 . . ?
C9 C10 H10 118.5 . . ?
C11 C10 C9 122.9(4) . . ?
C11 C10 H10 118.5 . . ?
C13 C12 H12 118.8 . . ?
C13 C12 C11 122.3(4) . . ?
C11 C12 H12 118.8 . . ?
C10 C11 C12 116.7(4) . . ?
C10 C11 C22 121.6(4) . . ?
C12 C11 C22 121.7(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N00C C35 H35A 108.5 . . ?
N00C C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 N00C 115.3(4) . . ?
C36 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
C4 C15 C21 108.9(5) . . ?
C4 C15 C18 103.9(5) . . ?
C16 C15 C4 106.6(6) . . ?
C16 C15 C18 105.5(7) . . ?
C20 C15 C4 114.7(5) . . ?
C20 C15 C16 115.3(7) . . ?
C20 C15 C18 109.8(7) . . ?
C19 C15 C4 110.3(5) . . ?
C19 C15 C21 102.3(7) . . ?
C17 C15 C4 116.7(6) . . ?
C17 C15 C19 114.2(7) . . ?
C17 C15 C21 103.1(7) . . ?
H41A C41 H41B 108.1 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 C42 110.5(5) . . ?
C11 C22 C26 108.4(5) . . ?
C11 C22 C25 106.4(5) . . ?
C11 C22 C28 104.9(5) . . ?
C11 C22 C23 107.0(5) . . ?
C24 C22 C11 119.2(6) . . ?
C24 C22 C26 110.2(6) . . ?
C24 C22 C28 112.9(7) . . ?
C25 C22 C23 98.2(6) . . ?
C28 C22 C26 99.2(6) . . ?
C27 C22 C11 120.4(6) . . ?
C27 C22 C25 112.9(7) . . ?
C27 C22 C23 109.6(7) . . ?
N00C C39 H39A 108.6 . . ?
N00C C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
C40 C39 N00C 114.5(4) . . ?
C40 C39 H39A 108.6 . . ?
C40 C39 H39B 108.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C40 C39 109.6(5) . . ?
C41 C40 H40A 109.7 . . ?
C41 C40 H40B 109.7 . . ?
C39 C40 H40A 109.7 . . ?
C39 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C35 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
C37 C36 C35 109.5(5) . . ?
C37 C36 H36A 109.8 . . ?
C37 C36 H36B 109.8 . . ?
C36 C37 H37A 109.1 . . ?
C36 C37 H37B 109.1 . . ?
C36 C37 C38 112.6(6) . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N1 C44 C43 176.6(12) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd01 O002 C7 C6 89.9(4) . . . . ?
Gd01 O002 C7 C2 -89.8(4) . . . . ?
Gd01 O004 C31 C32 34.1(6) . . . . ?
Gd01 O004 C31 C30 -146.8(3) . . . . ?
Gd01 O005 C33 C32 -32.2(7) . . . . ?
Gd01 O005 C33 C34 149.9(4) . . . . ?
O002 C7 C6 C8 -9.0(6) . . . . ?
O002 C7 C6 C5 175.5(3) . . . . ?
O002 C7 C2 C1 7.5(6) . . . . ?
O002 C7 C2 C3 -175.6(4) . . . . ?
O003 C14 C9 C8 -0.6(6) . . . . ?
O003 C14 C9 C10 176.0(4) . . . . ?
O003 C14 C13 C1 1.3(6) . . . 2_655 ?
O003 C14 C13 C12 -175.8(4) . . . . ?
O004 C31 C32 C33 0.3(7) . . . . ?
C14 C9 C8 C6 78.4(5) . . . . ?
C14 C9 C10 C11 0.5(6) . . . . ?
C14 C13 C12 C11 -0.9(6) . . . . ?
C7 C6 C8 C9 -105.0(4) . . . . ?
C7 C6 C5 C4 1.0(6) . . . . ?
C7 C2 C1 C13 105.7(5) . . . 2_655 ?
C7 C2 C3 C4 -0.7(6) . . . . ?
C6 C7 C2 C1 -172.2(4) . . . . ?
C6 C7 C2 C3 4.6(6) . . . . ?
C6 C5 C4 C3 2.6(6) . . . . ?
C6 C5 C4 C15 -177.7(4) . . . . ?
C9 C14 C13 C1 -179.5(4) . . . 2_655 ?
C9 C14 C13 C12 3.4(6) . . . . ?
C9 C10 C11 C12 2.0(6) . . . . ?
C9 C10 C11 C22 -176.5(4) . . . . ?
C31 C32 C33 O005 -1.6(8) . . . . ?
C31 C32 C33 C34 176.2(5) . . . . ?
C8 C6 C5 C4 -174.6(4) . . . . ?
C8 C9 C10 C11 177.0(4) . . . . ?
N00C C35 C36 C37 177.5(4) . . . . ?
N00C C39 C40 C41 173.5(6) . . . . ?
C29 O002 C7 C6 -87.0(4) . . . . ?
C29 O002 C7 C2 93.3(4) . . . . ?
C2 C7 C6 C8 170.8(4) . . . . ?
C2 C7 C6 C5 -4.8(6) . . . . ?
C13 C14 C9 C8 -179.8(4) . . . . ?
C13 C14 C9 C10 -3.2(6) . . . . ?
C13 C12 C11 C10 -1.8(6) . . . . ?
C13 C12 C11 C22 176.7(4) . . . . ?
C5 C6 C8 C9 70.5(5) . . . . ?
C5 C4 C3 C2 -2.8(6) . . . . ?
C5 C4 C15 C16 -138.8(6) . . . . ?
C5 C4 C15 C20 -9.9(8) . . . . ?
C5 C4 C15 C19 62.8(7) . . . . ?
C5 C4 C15 C21 -48.7(6) . . . . ?
C5 C4 C15 C18 110.0(6) . . . . ?
C5 C4 C15 C17 -164.8(7) . . . . ?
C1 C2 C3 C4 176.2(4) . . . . ?
C1 C13 C12 C11 -177.9(4) 2_655 . . . ?
C30 C31 C32 C33 -178.7(4) . . . . ?
C3 C2 C1 C13 -71.1(5) . . . 2_655 ?
C3 C4 C15 C16 40.8(7) . . . . ?
C3 C4 C15 C20 169.7(7) . . . . ?
C3 C4 C15 C19 -117.6(7) . . . . ?
C3 C4 C15 C21 130.9(6) . . . . ?
C3 C4 C15 C18 -70.4(7) . . . . ?
C3 C4 C15 C17 14.8(8) . . . . ?
C10 C9 C8 C6 -98.1(4) . . . . ?
C10 C11 C22 C24 -5.7(8) . . . . ?
C10 C11 C22 C26 -132.8(5) . . . . ?
C10 C11 C22 C25 -59.4(6) . . . . ?
C10 C11 C22 C28 121.9(6) . . . . ?
C10 C11 C22 C23 44.8(6) . . . . ?
C10 C11 C22 C27 170.7(7) . . . . ?
C12 C11 C22 C24 175.9(7) . . . . ?
C12 C11 C22 C26 48.8(6) . . . . ?
C12 C11 C22 C25 122.3(6) . . . . ?
C12 C11 C22 C28 -56.4(6) . . . . ?
C12 C11 C22 C23 -133.6(5) . . . . ?
C12 C11 C22 C27 -7.7(9) . . . . ?
C35 N00C C35 C36 -171.6(5) 2_655 . . . ?
C35 N00C C39 C40 -52.7(8) . . . . ?
C35 N00C C39 C40 66.4(7) 2_655 . . . ?
C35 C36 C37 C38 177.9(5) . . . . ?
C15 C4 C3 C2 177.6(4) . . . . ?
C39 N00C C35 C36 -50.3(6) . . . . ?
C39 N00C C35 C36 67.3(5) 2_655 . . . ?
C39 N00C C39 C40 -173.3(8) 2_655 . . . ?
C42 C41 C40 C39 -175.8(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2050772'
loop_
_audit_author_name
_audit_author_address
'Scott Dalgarno'
;Heriot Watt University
United Kingdom
;
_audit_update_record             
;
2020-12-16 deposited with the CCDC.	2021-06-18 downloaded from the CCDC.
;
_audit_creation_date             2020-03-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.01.31 svn.r88ba2a32 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H72 Dy O8, C2 H3 N, C16 H36 N'
_chemical_formula_sum            'C74 H111 Dy N2 O8'
_chemical_formula_weight         1319.14
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   23.8297(6)
_cell_length_b                   16.0808(4)
_cell_length_c                   21.0550(5)
_cell_angle_alpha                90
_cell_angle_beta                 120.3390(10)
_cell_angle_gamma                90
_cell_volume                     6963.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9254
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.77
_shelx_estimated_absorpt_T_max   0.806
_shelx_estimated_absorpt_T_min   0.661
_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0370 before and 0.0322 after correction.
The Ratio of minimum to maximum transmission is 0.9073.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2796
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            95871
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.110
_diffrn_reflns_theta_min         2.770
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                14735
_reflns_number_total             15176
_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     >2sigma(I)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'Apex III (Bruker)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.490(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         15176
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0152
_refine_ls_R_factor_gt           0.0144
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0426P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0388
_refine_ls_wR_factor_ref         0.0393
_refine_special_details          
;
 The structure can be solved in Cc or C2/c. Then former gives a far 
 better solution and does not have symmetry imposed disorder. 
 Solution in Cc gives significantly better agreement indices, with 
 R1 of 0.144. 
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.510(6)
 0.490(6)
2. 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
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C21(H21A,H21B), C28(H28A,H28B), C59(H59A,H59B),
 C60(H60A,H60B), C61(H61A,H61B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B),
  C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B), C71(H71A,H71B), C72(H72A,
 H72B), C73(H73A,H73B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C9(H9), C11(H11), C16(H16), C18(H18), C23(H23), C25(H25),
 C49(H49), C54(H54)
3.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C56(H56A,H56B,H56C), C57(H57A,
 H57B,H57C), C62(H62A,H62B,H62C), C66(H66A,H66B,H66C), C70(H70A,H70B,H70C),
 C74(H74A,H74B,H74C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.35744(13) 0.42876(19) 0.34953(15) 0.0138(5) Uani 1 1 d . . . . .
C2 C 0.32217(14) 0.48997(19) 0.29764(15) 0.0157(6) Uani 1 1 d . . . . .
H2 H 0.2815 0.5070 0.2914 0.019 Uiso 1 1 calc R U . . .
C3 C 0.34425(14) 0.52727(19) 0.25441(15) 0.0160(6) Uani 1 1 d . . . . .
C4 C 0.40303(14) 0.49868(18) 0.26329(15) 0.0150(6) Uani 1 1 d . . . . .
H4 H 0.4188 0.5220 0.2338 0.018 Uiso 1 1 calc R U . . .
C5 C 0.43934(13) 0.43707(19) 0.31401(15) 0.0152(6) Uani 1 1 d . . . . .
C6 C 0.41843(14) 0.40238(18) 0.35989(15) 0.0137(6) Uani 1 1 d . . . . .
C7 C 0.50372(14) 0.40730(18) 0.32386(15) 0.0153(6) Uani 1 1 d . . . . .
H7A H 0.5055 0.4206 0.2790 0.018 Uiso 1 1 calc R U . . .
H7B H 0.5065 0.3461 0.3300 0.018 Uiso 1 1 calc R U . . .
C8 C 0.56154(13) 0.44710(19) 0.39002(15) 0.0139(5) Uani 1 1 d . . . . .
C9 C 0.57533(13) 0.53136(18) 0.38791(15) 0.0140(5) Uani 1 1 d . . . . .
H9 H 0.5487 0.5621 0.3443 0.017 Uiso 1 1 calc R U . . .
C10 C 0.62675(13) 0.57183(19) 0.44759(16) 0.0151(6) Uani 1 1 d . . . . .
C11 C 0.66207(14) 0.52579(18) 0.51221(16) 0.0136(5) Uani 1 1 d . . . . .
H11 H 0.6965 0.5523 0.5541 0.016 Uiso 1 1 calc R U . . .
C12 C 0.64882(13) 0.44245(19) 0.51778(15) 0.0134(5) Uani 1 1 d . . . . .
C13 C 0.60006(14) 0.40303(17) 0.45487(16) 0.0135(6) Uani 1 1 d . . . . .
C14 C 0.68292(13) 0.39888(18) 0.59207(15) 0.0137(6) Uani 1 1 d . . . . .
H14A H 0.6759 0.3381 0.5847 0.016 Uiso 1 1 calc R U . . .
H14B H 0.7303 0.4094 0.6166 0.016 Uiso 1 1 calc R U . . .
C15 C 0.65742(13) 0.42958(19) 0.64075(15) 0.0139(6) Uani 1 1 d . . . . .
C16 C 0.68994(13) 0.49221(19) 0.69262(15) 0.0148(6) Uani 1 1 d . . . . .
H16 H 0.7291 0.5140 0.6978 0.018 Uiso 1 1 calc R U . . .
C17 C 0.66720(14) 0.52386(18) 0.73708(15) 0.0147(6) Uani 1 1 d . . . . .
C18 C 0.61028(14) 0.48866(19) 0.72897(15) 0.0147(5) Uani 1 1 d . . . . .
H18 H 0.5945 0.5077 0.7598 0.018 Uiso 1 1 calc R U . . .
C19 C 0.57583(13) 0.42683(18) 0.67753(14) 0.0122(5) Uani 1 1 d . . . . .
C20 C 0.59849(13) 0.39750(18) 0.63087(15) 0.0127(5) Uani 1 1 d . . . . .
C21 C 0.51239(13) 0.39350(19) 0.66768(15) 0.0134(5) Uani 1 1 d . . . . .
H21A H 0.5101 0.3327 0.6593 0.016 Uiso 1 1 calc R U . . .
H21B H 0.5107 0.4036 0.7131 0.016 Uiso 1 1 calc R U . . .
C22 C 0.45484(13) 0.43515(18) 0.60315(15) 0.0128(5) Uani 1 1 d . . . . .
C23 C 0.44023(13) 0.51824(18) 0.60749(15) 0.0145(5) Uani 1 1 d . . . . .
H23 H 0.4642 0.5464 0.6532 0.017 Uiso 1 1 calc R U . . .
C24 C 0.39185(14) 0.56165(18) 0.54743(16) 0.0147(5) Uani 1 1 d . . . . .
C25 C 0.35771(14) 0.5192(2) 0.48061(16) 0.0162(6) Uani 1 1 d . . . . .
H25 H 0.3255 0.5480 0.4385 0.019 Uiso 1 1 calc R U . . .
C26 C 0.36962(13) 0.43530(19) 0.47407(15) 0.0138(5) Uani 1 1 d . . . . .
C27 C 0.41694(13) 0.39382(19) 0.53611(15) 0.0129(5) Uani 1 1 d . . . . .
C28 C 0.33405(14) 0.3937(2) 0.39901(16) 0.0163(6) Uani 1 1 d . . . . .
H28A H 0.3420 0.3330 0.4047 0.020 Uiso 1 1 calc R U . . .
H28B H 0.2867 0.4031 0.3763 0.020 Uiso 1 1 calc R U . . .
C29 C 0.30411(15) 0.59720(18) 0.20134(16) 0.0218(6) Uani 1 1 d . . . . .
C30 C 0.23822(14) 0.56290(18) 0.14156(15) 0.0326(6) Uani 1 1 d . . . . .
H30A H 0.2451 0.5220 0.1117 0.049 Uiso 1 1 calc R U . . .
H30B H 0.2114 0.6086 0.1101 0.049 Uiso 1 1 calc R U . . .
H30C H 0.2161 0.5363 0.1648 0.049 Uiso 1 1 calc R U . . .
C31 C 0.33862(15) 0.63696(19) 0.16483(18) 0.0359(7) Uani 1 1 d . . . . .
H31A H 0.3810 0.6582 0.2027 0.054 Uiso 1 1 calc R U . . .
H31B H 0.3122 0.6829 0.1333 0.054 Uiso 1 1 calc R U . . .
H31C H 0.3448 0.5953 0.1349 0.054 Uiso 1 1 calc R U . . .
C32 C 0.29151(13) 0.66533(16) 0.24436(16) 0.0280(5) Uani 1 1 d . . . . .
H32A H 0.2656 0.6421 0.2644 0.042 Uiso 1 1 calc R U . . .
H32B H 0.2678 0.7115 0.2112 0.042 Uiso 1 1 calc R U . . .
H32C H 0.3331 0.6856 0.2848 0.042 Uiso 1 1 calc R U . . .
C33 C 0.64507(14) 0.66269(18) 0.44471(16) 0.0188(6) Uani 1 1 d . . . . .
C34 C 0.59553(16) 0.70602(17) 0.37355(17) 0.0308(7) Uani 1 1 d . . . . .
H34A H 0.5945 0.6784 0.3315 0.046 Uiso 1 1 calc R U . . .
H34B H 0.6079 0.7644 0.3751 0.046 Uiso 1 1 calc R U . . .
H34C H 0.5524 0.7030 0.3684 0.046 Uiso 1 1 calc R U . . .
C35 C 0.71156(15) 0.66418(18) 0.4502(2) 0.0398(7) Uani 1 1 d . . . . .
H35A H 0.7442 0.6397 0.4972 0.060 Uiso 1 1 calc R U . . .
H35B H 0.7236 0.7218 0.4475 0.060 Uiso 1 1 calc R U . . .
H35C H 0.7095 0.6321 0.4095 0.060 Uiso 1 1 calc R U . . .
C36 C 0.64899(16) 0.71172(16) 0.50946(16) 0.0332(6) Uani 1 1 d . . . . .
H36A H 0.6064 0.7114 0.5059 0.050 Uiso 1 1 calc R U . . .
H36B H 0.6619 0.7692 0.5079 0.050 Uiso 1 1 calc R U . . .
H36C H 0.6812 0.6858 0.5559 0.050 Uiso 1 1 calc R U . . .
C37 C 0.6334(2) 0.2705(3) 0.4411(3) 0.0201(7) Uani 1 1 d . . . . .
H37A H 0.6248 0.2844 0.3916 0.030 Uiso 1 1 calc R U . . .
H37B H 0.6257 0.2110 0.4434 0.030 Uiso 1 1 calc R U . . .
H37C H 0.6787 0.2837 0.4773 0.030 Uiso 1 1 calc R U . . .
C38 C 0.69938(13) 0.59695(17) 0.79034(15) 0.0177(6) Uani 1 1 d . . . . .
C39 C 0.76411(14) 0.62154(18) 0.79697(16) 0.0310(6) Uani 1 1 d . . . . .
H39A H 0.7937 0.5738 0.8146 0.047 Uiso 1 1 calc R U . . .
H39B H 0.7834 0.6676 0.8319 0.047 Uiso 1 1 calc R U . . .
H39C H 0.7567 0.6389 0.7487 0.047 Uiso 1 1 calc R U . . .
C40 C 0.71276(12) 0.57449(15) 0.86758(13) 0.0215(5) Uani 1 1 d . . . . .
H40A H 0.6720 0.5584 0.8650 0.032 Uiso 1 1 calc R U . . .
H40B H 0.7314 0.6227 0.9001 0.032 Uiso 1 1 calc R U . . .
H40C H 0.7435 0.5280 0.8870 0.032 Uiso 1 1 calc R U . . .
C41 C 0.65354(14) 0.67201(15) 0.76193(15) 0.0321(6) Uani 1 1 d . . . . .
H41A H 0.6449 0.6870 0.7127 0.048 Uiso 1 1 calc R U . . .
H41B H 0.6738 0.7192 0.7953 0.048 Uiso 1 1 calc R U . . .
H41C H 0.6125 0.6579 0.7596 0.048 Uiso 1 1 calc R U . . .
C42 C 0.37685(15) 0.65290(19) 0.55601(16) 0.0199(6) Uani 1 1 d . . . . .
C43 C 0.43990(15) 0.70354(17) 0.59502(18) 0.0305(6) Uani 1 1 d . . . . .
H43A H 0.4682 0.6809 0.6444 0.046 Uiso 1 1 calc R U . . .
H43B H 0.4296 0.7617 0.5989 0.046 Uiso 1 1 calc R U . . .
H43C H 0.4622 0.7004 0.5667 0.046 Uiso 1 1 calc R U . . .
C44 C 0.34375(17) 0.65459(17) 0.6024(2) 0.0387(7) Uani 1 1 d . . . . .
H44A H 0.3037 0.6217 0.5779 0.058 Uiso 1 1 calc R U . . .
H44B H 0.3333 0.7121 0.6078 0.058 Uiso 1 1 calc R U . . .
H44C H 0.3731 0.6310 0.6511 0.058 Uiso 1 1 calc R U . . .
C45 C 0.33178(14) 0.69432(16) 0.48189(16) 0.0309(6) Uani 1 1 d . . . . .
H45A H 0.3514 0.6910 0.4507 0.046 Uiso 1 1 calc R U . . .
H45B H 0.3254 0.7528 0.4898 0.046 Uiso 1 1 calc R U . . .
H45C H 0.2897 0.6657 0.4576 0.046 Uiso 1 1 calc R U . . .
C46 C 0.3861(3) 0.2585(2) 0.5467(3) 0.0198(10) Uani 1 1 d . . . . .
H46A H 0.3986 0.2652 0.5984 0.030 Uiso 1 1 calc R U . . .
H46B H 0.3907 0.2000 0.5370 0.030 Uiso 1 1 calc R U . . .
H46C H 0.3408 0.2758 0.5152 0.030 Uiso 1 1 calc R U . . .
C47 C 0.30033(16) 0.1572(2) 0.33318(19) 0.0298(8) Uani 1 1 d . . . . .
H47A H 0.2764 0.1565 0.2793 0.045 Uiso 1 1 calc R U . . .
H47B H 0.2851 0.2037 0.3506 0.045 Uiso 1 1 calc R U . . .
H47C H 0.2930 0.1048 0.3517 0.045 Uiso 1 1 calc R U . . .
C48 C 0.37217(15) 0.1675(2) 0.36101(17) 0.0210(7) Uani 1 1 d . . . . .
C49 C 0.39398(16) 0.1613(2) 0.31017(17) 0.0236(7) Uani 1 1 d . . . . .
H49 H 0.3625 0.1537 0.2597 0.028 Uiso 1 1 calc R U . . .
C50 C 0.45926(16) 0.1657(2) 0.32998(17) 0.0213(6) Uani 1 1 d . . . . .
C51 C 0.47692(18) 0.1520(2) 0.27086(18) 0.0321(8) Uani 1 1 d . . . . .
H51A H 0.4940 0.0955 0.2751 0.048 Uiso 1 1 calc R U . . .
H51B H 0.5101 0.1924 0.2771 0.048 Uiso 1 1 calc R U . . .
H51C H 0.4381 0.1591 0.2222 0.048 Uiso 1 1 calc R U . . .
C52 C 0.71873(16) 0.1696(2) 0.6541(2) 0.0283(7) Uani 1 1 d . . . . .
H52A H 0.7359 0.2253 0.6729 0.042 Uiso 1 1 calc R U . . .
H52B H 0.7284 0.1548 0.6155 0.042 Uiso 1 1 calc R U . . .
H52C H 0.7391 0.1292 0.6943 0.042 Uiso 1 1 calc R U . . .
C53 C 0.64609(15) 0.16919(19) 0.62265(17) 0.0182(6) Uani 1 1 d . . . . .
C54 C 0.62277(15) 0.1565(2) 0.67134(17) 0.0209(7) Uani 1 1 d . . . . .
H54 H 0.6536 0.1499 0.7222 0.025 Uiso 1 1 calc R U . . .
C55 C 0.55687(15) 0.15316(19) 0.64910(16) 0.0181(6) Uani 1 1 d . . . . .
C56 C 0.53744(17) 0.1345(2) 0.70591(18) 0.0270(7) Uani 1 1 d . . . . .
H56A H 0.5764 0.1217 0.7532 0.040 Uiso 1 1 calc R U . . .
H56B H 0.5079 0.0868 0.6897 0.040 Uiso 1 1 calc R U . . .
H56C H 0.5155 0.1831 0.7116 0.040 Uiso 1 1 calc R U . . .
C57 C 0.5123(2) 0.54740(14) 0.5030(2) 0.0198(7) Uani 1 1 d . . . . .
H57A H 0.4904 0.4967 0.4761 0.030 Uiso 1 1 calc R U . . .
H57B H 0.5089 0.5515 0.5475 0.030 Uiso 1 1 calc R U . . .
H57C H 0.5582 0.5455 0.5170 0.030 Uiso 1 1 calc R U . . .
C58 C 0.48129(13) 0.61982(15) 0.45625(16) 0.0250(5) Uani 1 1 d . . . . .
C59 C 0.54672(13) -0.00334(15) 0.46982(16) 0.0200(5) Uani 1 1 d . . . . .
H59A H 0.5200 0.0361 0.4296 0.024 Uiso 1 1 calc R U . . .
H59B H 0.5709 0.0293 0.5158 0.024 Uiso 1 1 calc R U . . .
C60 C 0.59537(14) -0.04431(17) 0.45335(16) 0.0219(6) Uani 1 1 d . . . . .
H60A H 0.5718 -0.0768 0.4073 0.026 Uiso 1 1 calc R U . . .
H60B H 0.6231 -0.0831 0.4937 0.026 Uiso 1 1 calc R U . . .
C61 C 0.63802(15) 0.0206(2) 0.44538(18) 0.0250(7) Uani 1 1 d . . . . .
H61A H 0.6104 0.0584 0.4041 0.030 Uiso 1 1 calc R U . . .
H61B H 0.6605 0.0542 0.4909 0.030 Uiso 1 1 calc R U . . .
C62 C 0.68824(16) -0.0200(2) 0.4311(2) 0.0313(8) Uani 1 1 d . . . . .
H62A H 0.6661 -0.0525 0.3855 0.047 Uiso 1 1 calc R U . . .
H62B H 0.7161 -0.0568 0.4723 0.047 Uiso 1 1 calc R U . . .
H62C H 0.7149 0.0231 0.4263 0.047 Uiso 1 1 calc R U . . .
C63 C 0.53937(14) -0.11633(17) 0.54693(15) 0.0183(6) Uani 1 1 d . . . . .
H63A H 0.5103 -0.1606 0.5464 0.022 Uiso 1 1 calc R U . . .
H63B H 0.5754 -0.1438 0.5444 0.022 Uiso 1 1 calc R U . . .
C64 C 0.56769(13) -0.07044(17) 0.61938(15) 0.0226(6) Uani 1 1 d . . . . .
H64A H 0.5324 -0.0422 0.6228 0.027 Uiso 1 1 calc R U . . .
H64B H 0.5984 -0.0274 0.6218 0.027 Uiso 1 1 calc R U . . .
C65 C 0.60280(14) -0.12993(18) 0.68333(16) 0.0250(6) Uani 1 1 d . . . . .
H65A H 0.6374 -0.1589 0.6791 0.030 Uiso 1 1 calc R U . . .
H65B H 0.5717 -0.1724 0.6811 0.030 Uiso 1 1 calc R U . . .
C66 C 0.63297(15) -0.08515(19) 0.75732(16) 0.0303(6) Uani 1 1 d . . . . .
H66A H 0.6647 -0.0443 0.7604 0.046 Uiso 1 1 calc R U . . .
H66B H 0.6547 -0.1257 0.7972 0.046 Uiso 1 1 calc R U . . .
H66C H 0.5988 -0.0567 0.7619 0.046 Uiso 1 1 calc R U . . .
C67 C 0.45087(13) -0.01017(16) 0.48378(15) 0.0204(5) Uani 1 1 d . . . . .
H67A H 0.4738 0.0342 0.5205 0.024 Uiso 1 1 calc R U . . .
H67B H 0.4230 0.0171 0.4356 0.024 Uiso 1 1 calc R U . . .
C68 C 0.40737(14) -0.05725(17) 0.50513(16) 0.0218(6) Uani 1 1 d . . . . .
H68A H 0.4342 -0.0950 0.5468 0.026 Uiso 1 1 calc R U . . .
H68B H 0.3758 -0.0915 0.4631 0.026 Uiso 1 1 calc R U . . .
C69 C 0.37070(15) 0.0037(2) 0.52722(18) 0.0247(6) Uani 1 1 d . . . . .
H69A H 0.4021 0.0427 0.5647 0.030 Uiso 1 1 calc R U . . .
H69B H 0.3398 0.0365 0.4837 0.030 Uiso 1 1 calc R U . . .
C70 C 0.33341(16) -0.0418(2) 0.55815(18) 0.0283(7) Uani 1 1 d . . . . .
H70A H 0.3042 -0.0829 0.5222 0.042 Uiso 1 1 calc R U . . .
H70B H 0.3079 -0.0017 0.5681 0.042 Uiso 1 1 calc R U . . .
H70C H 0.3642 -0.0702 0.6039 0.042 Uiso 1 1 calc R U . . .
C71 C 0.46825(14) -0.12184(18) 0.41267(16) 0.0206(6) Uani 1 1 d . . . . .
H71A H 0.5012 -0.1613 0.4152 0.025 Uiso 1 1 calc R U . . .
H71B H 0.4354 -0.1547 0.4174 0.025 Uiso 1 1 calc R U . . .
C72 C 0.43502(14) -0.08130(18) 0.33725(15) 0.0232(6) Uani 1 1 d . . . . .
H72A H 0.3995 -0.0447 0.3320 0.028 Uiso 1 1 calc R U . . .
H72B H 0.4667 -0.0467 0.3318 0.028 Uiso 1 1 calc R U . . .
C73 C 0.40758(16) -0.1478(2) 0.27798(16) 0.0289(6) Uani 1 1 d . . . . .
H73A H 0.3782 -0.1844 0.2858 0.035 Uiso 1 1 calc R U . . .
H73B H 0.4436 -0.1823 0.2820 0.035 Uiso 1 1 calc R U . . .
C74 C 0.37016(16) -0.1100(2) 0.20108(17) 0.0349(7) Uani 1 1 d . . . . .
H74A H 0.3525 -0.1546 0.1644 0.052 Uiso 1 1 calc R U . . .
H74B H 0.3995 -0.0753 0.1925 0.052 Uiso 1 1 calc R U . . .
H74C H 0.3344 -0.0758 0.1969 0.052 Uiso 1 1 calc R U . . .
Dy1 Dy 0.50889(2) 0.25378(2) 0.49251(2) 0.01225(3) Uani 1 1 d . . . . .
N1 N 0.45810(14) 0.67772(15) 0.42101(17) 0.0410(6) Uani 1 1 d . . . . .
N2 N 0.50140(15) -0.06341(11) 0.47835(13) 0.0186(6) Uani 1 1 d . . . . .
O1 O 0.45428(10) 0.34848(13) 0.41161(11) 0.0152(4) Uani 1 1 d . . . . .
O2 O 0.59063(10) 0.31801(13) 0.45707(11) 0.0144(4) Uani 1 1 d . . . . .
O3 O 0.56432(10) 0.34231(13) 0.57921(11) 0.0160(4) Uani 1 1 d . . . . .
O4 O 0.42754(9) 0.30900(13) 0.53111(10) 0.0134(4) Uani 1 1 d . . . . .
O5 O 0.40862(10) 0.17968(14) 0.42909(11) 0.0189(5) Uani 1 1 d . . . . .
O6 O 0.50637(10) 0.17816(13) 0.39453(11) 0.0190(4) Uani 1 1 d . . . . .
O7 O 0.61032(11) 0.18009(14) 0.55420(11) 0.0184(5) Uani 1 1 d . . . . .
O8 O 0.51038(10) 0.16392(13) 0.58351(11) 0.0183(4) 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 1.393(4) . ?
C1 C6 1.421(4) . ?
C1 C28 1.517(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(4) . ?
C3 C4 1.394(4) . ?
C3 C29 1.532(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(4) . ?
C5 C6 1.407(4) . ?
C5 C7 1.518(4) . ?
C6 O1 1.314(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.520(4) . ?
C8 C9 1.400(4) . ?
C8 C13 1.394(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.396(4) . ?
C10 C11 1.397(4) . ?
C10 C33 1.535(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(4) . ?
C12 C13 1.397(4) . ?
C12 C14 1.521(4) . ?
C13 O2 1.390(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.514(4) . ?
C15 C16 1.397(4) . ?
C15 C20 1.409(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(4) . ?
C17 C18 1.398(4) . ?
C17 C38 1.536(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(4) . ?
C19 C20 1.420(4) . ?
C19 C21 1.516(4) . ?
C20 O3 1.319(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.514(4) . ?
C22 C23 1.395(4) . ?
C22 C27 1.401(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(4) . ?
C24 C25 1.397(4) . ?
C24 C42 1.542(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.399(4) . ?
C26 C27 1.391(4) . ?
C26 C28 1.520(4) . ?
C27 O4 1.401(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.535(4) . ?
C29 C31 1.521(4) . ?
C29 C32 1.545(4) . ?
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 C34 1.529(4) . ?
C33 C35 1.529(4) . ?
C33 C36 1.536(4) . ?
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 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 O2 1.443(5) . ?
C38 C39 1.529(4) . ?
C38 C40 1.534(4) . ?
C38 C41 1.532(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.532(4) . ?
C42 C44 1.534(4) . ?
C42 C45 1.530(4) . ?
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 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 O4 1.438(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C48 1.513(5) . ?
C48 C49 1.410(5) . ?
C48 O5 1.261(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.394(5) . ?
C50 C51 1.518(4) . ?
C50 O6 1.267(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C53 1.509(5) . ?
C53 C54 1.406(4) . ?
C53 O7 1.262(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.395(4) . ?
C55 C56 1.515(4) . ?
C55 O8 1.272(4) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C58 1.462(4) . ?
C58 N1 1.144(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.518(4) . ?
C59 N2 1.526(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.524(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.521(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.512(4) . ?
C63 N2 1.519(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.513(4) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.527(4) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.523(4) . ?
C67 N2 1.528(4) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.533(4) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.527(5) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.518(4) . ?
C71 N2 1.522(3) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.517(4) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.525(4) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
Dy1 O1 2.162(2) . ?
Dy1 O2 2.624(2) . ?
Dy1 O3 2.161(2) . ?
Dy1 O4 2.607(2) . ?
Dy1 O5 2.385(2) . ?
Dy1 O6 2.369(2) . ?
Dy1 O7 2.400(2) . ?
Dy1 O8 2.386(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 119.8(3) . . ?
C2 C1 C28 121.1(3) . . ?
C6 C1 C28 119.1(3) . . ?
C1 C2 H2 118.7 . . ?
C1 C2 C3 122.6(3) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 C29 119.3(3) . . ?
C4 C3 C2 117.1(3) . . ?
C4 C3 C29 123.7(3) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.1(3) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 C7 121.5(3) . . ?
C6 C5 C7 117.7(3) . . ?
C5 C6 C1 117.8(3) . . ?
O1 C6 C1 120.7(3) . . ?
O1 C6 C5 121.5(3) . . ?
C5 C7 H7A 109.2 . . ?
C5 C7 H7B 109.2 . . ?
C5 C7 C8 112.2(2) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C9 C8 C7 119.8(3) . . ?
C13 C8 C7 121.8(3) . . ?
C13 C8 C9 118.3(3) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 C8 122.4(3) . . ?
C10 C9 H9 118.8 . . ?
C9 C10 C11 116.9(3) . . ?
C9 C10 C33 123.1(3) . . ?
C11 C10 C33 120.0(3) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 C10 122.7(3) . . ?
C12 C11 H11 118.6 . . ?
C11 C12 C13 118.1(3) . . ?
C11 C12 C14 120.2(3) . . ?
C13 C12 C14 121.5(3) . . ?
C8 C13 C12 121.3(3) . . ?
O2 C13 C8 119.7(3) . . ?
O2 C13 C12 119.1(3) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 C12 110.9(2) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 C20 119.8(3) . . ?
C20 C15 C14 119.4(3) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 C15 122.5(3) . . ?
C17 C16 H16 118.7 . . ?
C16 C17 C18 116.9(3) . . ?
C16 C17 C38 123.4(3) . . ?
C18 C17 C38 119.7(2) . . ?
C17 C18 H18 118.7 . . ?
C19 C18 C17 122.6(3) . . ?
C19 C18 H18 118.7 . . ?
C18 C19 C20 119.7(3) . . ?
C18 C19 C21 121.0(2) . . ?
C20 C19 C21 119.3(2) . . ?
C15 C20 C19 118.4(3) . . ?
O3 C20 C15 121.5(3) . . ?
O3 C20 C19 120.1(3) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 C19 110.8(2) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 C27 117.7(3) . . ?
C27 C22 C21 121.7(3) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 C22 122.7(3) . . ?
C24 C23 H23 118.7 . . ?
C23 C24 C25 117.6(3) . . ?
C23 C24 C42 120.3(3) . . ?
C25 C24 C42 122.1(3) . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.8(3) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C28 119.5(3) . . ?
C27 C26 C25 118.6(3) . . ?
C27 C26 C28 121.8(3) . . ?
C22 C27 O4 119.3(2) . . ?
C26 C27 C22 121.5(3) . . ?
C26 C27 O4 119.2(2) . . ?
C1 C28 C26 110.2(2) . . ?
C1 C28 H28A 109.6 . . ?
C1 C28 H28B 109.6 . . ?
C26 C28 H28A 109.6 . . ?
C26 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C3 C29 C30 109.7(2) . . ?
C3 C29 C32 109.1(2) . . ?
C30 C29 C32 108.3(2) . . ?
C31 C29 C3 112.3(2) . . ?
C31 C29 C30 109.1(2) . . ?
C31 C29 C32 108.2(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C10 C33 C36 110.2(2) . . ?
C34 C33 C10 112.2(2) . . ?
C34 C33 C35 108.9(3) . . ?
C34 C33 C36 107.9(2) . . ?
C35 C33 C10 108.4(2) . . ?
C35 C33 C36 109.2(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O2 C37 H37A 109.5 . . ?
O2 C37 H37B 109.5 . . ?
O2 C37 H37C 109.5 . . ?
C39 C38 C17 111.9(2) . . ?
C39 C38 C40 107.7(2) . . ?
C39 C38 C41 108.6(2) . . ?
C40 C38 C17 110.7(2) . . ?
C41 C38 C17 108.9(2) . . ?
C41 C38 C40 109.0(2) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C24 110.2(2) . . ?
C43 C42 C44 109.2(3) . . ?
C44 C42 C24 108.4(2) . . ?
C45 C42 C24 112.3(2) . . ?
C45 C42 C43 108.0(2) . . ?
C45 C42 C44 108.7(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O4 C46 H46A 109.5 . . ?
O4 C46 H46B 109.5 . . ?
O4 C46 H46C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
C49 C48 C47 118.5(3) . . ?
O5 C48 C47 116.9(3) . . ?
O5 C48 C49 124.6(3) . . ?
C48 C49 H49 118.2 . . ?
C50 C49 C48 123.6(3) . . ?
C50 C49 H49 118.2 . . ?
C49 C50 C51 118.5(3) . . ?
O6 C50 C49 125.4(3) . . ?
O6 C50 C51 116.1(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
C54 C53 C52 118.0(3) . . ?
O7 C53 C52 117.6(3) . . ?
O7 C53 C54 124.4(3) . . ?
C53 C54 H54 118.2 . . ?
C55 C54 C53 123.6(3) . . ?
C55 C54 H54 118.2 . . ?
C54 C55 C56 119.0(3) . . ?
O8 C55 C54 125.1(3) . . ?
O8 C55 C56 116.0(3) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
N1 C58 C57 178.3(4) . . ?
H59A C59 H59B 107.5 . . ?
C60 C59 H59A 108.6 . . ?
C60 C59 H59B 108.6 . . ?
C60 C59 N2 114.8(2) . . ?
N2 C59 H59A 108.6 . . ?
N2 C59 H59B 108.6 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 C61 110.9(2) . . ?
H60A C60 H60B 108.0 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C60 C61 H61A 109.4 . . ?
C60 C61 H61B 109.4 . . ?
H61A C61 H61B 108.0 . . ?
C62 C61 C60 111.3(3) . . ?
C62 C61 H61A 109.4 . . ?
C62 C61 H61B 109.4 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
H63A C63 H63B 107.4 . . ?
C64 C63 H63A 108.4 . . ?
C64 C63 H63B 108.4 . . ?
C64 C63 N2 115.7(2) . . ?
N2 C63 H63A 108.4 . . ?
N2 C63 H63B 108.4 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 C65 110.7(2) . . ?
H64A C64 H64B 108.1 . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C64 C65 H65A 109.2 . . ?
C64 C65 H65B 109.2 . . ?
C64 C65 C66 111.9(2) . . ?
H65A C65 H65B 107.9 . . ?
C66 C65 H65A 109.2 . . ?
C66 C65 H65B 109.2 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
H67A C67 H67B 107.5 . . ?
C68 C67 H67A 108.5 . . ?
C68 C67 H67B 108.5 . . ?
C68 C67 N2 115.0(2) . . ?
N2 C67 H67A 108.5 . . ?
N2 C67 H67B 108.5 . . ?
C67 C68 H68A 109.6 . . ?
C67 C68 H68B 109.6 . . ?
C67 C68 C69 110.4(2) . . ?
H68A C68 H68B 108.1 . . ?
C69 C68 H68A 109.6 . . ?
C69 C68 H68B 109.6 . . ?
C68 C69 H69A 109.3 . . ?
C68 C69 H69B 109.3 . . ?
H69A C69 H69B 108.0 . . ?
C70 C69 C68 111.5(3) . . ?
C70 C69 H69A 109.3 . . ?
C70 C69 H69B 109.3 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
H71A C71 H71B 107.4 . . ?
C72 C71 H71A 108.2 . . ?
C72 C71 H71B 108.2 . . ?
C72 C71 N2 116.3(2) . . ?
N2 C71 H71A 108.2 . . ?
N2 C71 H71B 108.2 . . ?
C71 C72 H72A 109.7 . . ?
C71 C72 H72B 109.7 . . ?
H72A C72 H72B 108.2 . . ?
C73 C72 C71 109.8(2) . . ?
C73 C72 H72A 109.7 . . ?
C73 C72 H72B 109.7 . . ?
C72 C73 H73A 109.3 . . ?
C72 C73 H73B 109.3 . . ?
C72 C73 C74 111.8(3) . . ?
H73A C73 H73B 107.9 . . ?
C74 C73 H73A 109.3 . . ?
C74 C73 H73B 109.3 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O1 Dy1 O2 74.73(7) . . ?
O1 Dy1 O4 76.07(7) . . ?
O1 Dy1 O5 82.92(8) . . ?
O1 Dy1 O6 86.28(8) . . ?
O1 Dy1 O7 144.58(8) . . ?
O1 Dy1 O8 144.90(8) . . ?
O3 Dy1 O1 93.98(5) . . ?
O3 Dy1 O2 75.88(7) . . ?
O3 Dy1 O4 75.27(7) . . ?
O3 Dy1 O5 144.51(8) . . ?
O3 Dy1 O6 144.07(8) . . ?
O3 Dy1 O7 81.33(8) . . ?
O3 Dy1 O8 88.04(8) . . ?
O4 Dy1 O2 136.90(4) . . ?
O5 Dy1 O2 135.65(7) . . ?
O5 Dy1 O4 69.65(7) . . ?
O5 Dy1 O7 120.43(4) . . ?
O5 Dy1 O8 75.60(7) . . ?
O6 Dy1 O2 69.54(7) . . ?
O6 Dy1 O4 138.62(7) . . ?
O6 Dy1 O5 71.25(7) . . ?
O6 Dy1 O7 78.08(7) . . ?
O6 Dy1 O8 111.84(6) . . ?
O7 Dy1 O2 70.07(7) . . ?
O7 Dy1 O4 134.70(7) . . ?
O8 Dy1 O2 139.00(7) . . ?
O8 Dy1 O4 70.59(7) . . ?
O8 Dy1 O7 70.36(7) . . ?
C59 N2 C67 106.59(16) . . ?
C63 N2 C59 110.4(2) . . ?
C63 N2 C67 110.9(2) . . ?
C63 N2 C71 107.73(16) . . ?
C71 N2 C59 110.9(2) . . ?
C71 N2 C67 110.3(2) . . ?
C6 O1 Dy1 176.4(2) . . ?
C13 O2 C37 111.6(3) . . ?
C13 O2 Dy1 123.52(16) . . ?
C37 O2 Dy1 124.8(2) . . ?
C20 O3 Dy1 178.4(2) . . ?
C27 O4 C46 111.3(3) . . ?
C27 O4 Dy1 123.07(16) . . ?
C46 O4 Dy1 125.6(2) . . ?
C48 O5 Dy1 129.3(2) . . ?
C50 O6 Dy1 129.4(2) . . ?
C53 O7 Dy1 126.95(19) . . ?
C55 O8 Dy1 127.27(19) . . ?

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
C1 C2 C3 C4 2.1(4) . . . . ?
C1 C2 C3 C29 -177.0(3) . . . . ?
C2 C1 C6 C5 -3.0(4) . . . . ?
C2 C1 C6 O1 175.8(3) . . . . ?
C2 C1 C28 C26 -99.0(3) . . . . ?
C2 C3 C4 C5 -1.4(4) . . . . ?
C2 C3 C29 C30 -64.7(3) . . . . ?
C2 C3 C29 C31 173.8(3) . . . . ?
C2 C3 C29 C32 53.8(3) . . . . ?
C3 C4 C5 C6 -1.5(4) . . . . ?
C3 C4 C5 C7 -179.2(3) . . . . ?
C4 C3 C29 C30 116.3(3) . . . . ?
C4 C3 C29 C31 -5.2(4) . . . . ?
C4 C3 C29 C32 -125.2(3) . . . . ?
C4 C5 C6 C1 3.7(4) . . . . ?
C4 C5 C6 O1 -175.1(3) . . . . ?
C4 C5 C7 C8 99.5(3) . . . . ?
C5 C7 C8 C9 -71.1(3) . . . . ?
C5 C7 C8 C13 105.8(3) . . . . ?
C6 C1 C2 C3 0.1(4) . . . . ?
C6 C1 C28 C26 76.9(3) . . . . ?
C6 C5 C7 C8 -78.3(3) . . . . ?
C7 C5 C6 C1 -178.5(3) . . . . ?
C7 C5 C6 O1 2.7(4) . . . . ?
C7 C8 C9 C10 178.4(2) . . . . ?
C7 C8 C13 C12 -173.3(2) . . . . ?
C7 C8 C13 O2 7.6(4) . . . . ?
C8 C9 C10 C11 -4.0(4) . . . . ?
C8 C9 C10 C33 176.3(3) . . . . ?
C8 C13 O2 C37 93.7(3) . . . . ?
C8 C13 O2 Dy1 -89.1(3) . . . . ?
C9 C8 C13 C12 3.7(4) . . . . ?
C9 C8 C13 O2 -175.4(2) . . . . ?
C9 C10 C11 C12 1.8(4) . . . . ?
C9 C10 C33 C34 7.6(4) . . . . ?
C9 C10 C33 C35 -112.8(3) . . . . ?
C9 C10 C33 C36 127.8(3) . . . . ?
C10 C11 C12 C13 3.0(4) . . . . ?
C10 C11 C12 C14 -172.0(3) . . . . ?
C11 C10 C33 C34 -172.1(3) . . . . ?
C11 C10 C33 C35 67.5(3) . . . . ?
C11 C10 C33 C36 -51.9(4) . . . . ?
C11 C12 C13 C8 -5.8(4) . . . . ?
C11 C12 C13 O2 173.4(2) . . . . ?
C11 C12 C14 C15 71.9(3) . . . . ?
C12 C13 O2 C37 -85.5(3) . . . . ?
C12 C13 O2 Dy1 91.7(3) . . . . ?
C12 C14 C15 C16 -96.2(3) . . . . ?
C12 C14 C15 C20 80.5(3) . . . . ?
C13 C8 C9 C10 1.3(4) . . . . ?
C13 C12 C14 C15 -102.8(3) . . . . ?
C14 C12 C13 C8 169.1(2) . . . . ?
C14 C12 C13 O2 -11.8(4) . . . . ?
C14 C15 C16 C17 178.2(3) . . . . ?
C14 C15 C20 C19 179.6(2) . . . . ?
C14 C15 C20 O3 -1.2(4) . . . . ?
C15 C16 C17 C18 1.5(4) . . . . ?
C15 C16 C17 C38 -175.4(3) . . . . ?
C16 C15 C20 C19 -3.7(4) . . . . ?
C16 C15 C20 O3 175.5(3) . . . . ?
C16 C17 C18 C19 -2.2(4) . . . . ?
C16 C17 C38 C39 -8.5(4) . . . . ?
C16 C17 C38 C40 -128.7(3) . . . . ?
C16 C17 C38 C41 111.5(3) . . . . ?
C17 C18 C19 C20 0.0(4) . . . . ?
C17 C18 C19 C21 -176.7(3) . . . . ?
C18 C17 C38 C39 174.7(3) . . . . ?
C18 C17 C38 C40 54.5(3) . . . . ?
C18 C17 C38 C41 -65.2(3) . . . . ?
C18 C19 C20 C15 3.0(4) . . . . ?
C18 C19 C20 O3 -176.2(3) . . . . ?
C18 C19 C21 C22 97.9(3) . . . . ?
C19 C21 C22 C23 -70.9(3) . . . . ?
C19 C21 C22 C27 105.3(3) . . . . ?
C20 C15 C16 C17 1.5(4) . . . . ?
C20 C19 C21 C22 -78.8(3) . . . . ?
C21 C19 C20 C15 179.7(3) . . . . ?
C21 C19 C20 O3 0.5(4) . . . . ?
C21 C22 C23 C24 173.6(2) . . . . ?
C21 C22 C27 C26 -171.4(2) . . . . ?
C21 C22 C27 O4 7.6(4) . . . . ?
C22 C23 C24 C25 -0.6(4) . . . . ?
C22 C23 C24 C42 178.6(3) . . . . ?
C22 C27 O4 C46 92.0(4) . . . . ?
C22 C27 O4 Dy1 -90.5(3) . . . . ?
C23 C22 C27 C26 4.9(4) . . . . ?
C23 C22 C27 O4 -176.0(2) . . . . ?
C23 C24 C25 C26 2.2(4) . . . . ?
C23 C24 C42 C43 48.9(3) . . . . ?
C23 C24 C42 C44 -70.6(3) . . . . ?
C23 C24 C42 C45 169.4(3) . . . . ?
C24 C25 C26 C27 -0.1(4) . . . . ?
C24 C25 C26 C28 -176.2(3) . . . . ?
C25 C24 C42 C43 -131.9(3) . . . . ?
C25 C24 C42 C44 108.6(3) . . . . ?
C25 C24 C42 C45 -11.4(4) . . . . ?
C25 C26 C27 C22 -3.5(4) . . . . ?
C25 C26 C27 O4 177.4(2) . . . . ?
C25 C26 C28 C1 68.6(3) . . . . ?
C26 C27 O4 C46 -88.9(4) . . . . ?
C26 C27 O4 Dy1 88.6(3) . . . . ?
C27 C22 C23 C24 -2.8(4) . . . . ?
C27 C26 C28 C1 -107.3(3) . . . . ?
C28 C1 C2 C3 175.9(3) . . . . ?
C28 C1 C6 C5 -178.9(3) . . . . ?
C28 C1 C6 O1 -0.1(4) . . . . ?
C28 C26 C27 C22 172.4(2) . . . . ?
C28 C26 C27 O4 -6.6(4) . . . . ?
C29 C3 C4 C5 177.6(3) . . . . ?
C33 C10 C11 C12 -178.4(3) . . . . ?
C38 C17 C18 C19 174.8(3) . . . . ?
C42 C24 C25 C26 -177.1(3) . . . . ?
C47 C48 C49 C50 -176.8(3) . . . . ?
C47 C48 O5 Dy1 -150.9(2) . . . . ?
C48 C49 C50 C51 175.7(3) . . . . ?
C48 C49 C50 O6 -2.4(6) . . . . ?
C49 C48 O5 Dy1 30.5(5) . . . . ?
C49 C50 O6 Dy1 -29.7(5) . . . . ?
C51 C50 O6 Dy1 152.1(2) . . . . ?
C52 C53 C54 C55 -178.8(3) . . . . ?
C52 C53 O7 Dy1 -144.2(2) . . . . ?
C53 C54 C55 C56 176.7(3) . . . . ?
C53 C54 C55 O8 -2.6(5) . . . . ?
C54 C53 O7 Dy1 35.9(4) . . . . ?
C54 C55 O8 Dy1 -33.3(4) . . . . ?
C56 C55 O8 Dy1 147.3(2) . . . . ?
C59 C60 C61 C62 178.3(3) . . . . ?
C60 C59 N2 C63 67.2(3) . . . . ?
C60 C59 N2 C67 -172.3(3) . . . . ?
C60 C59 N2 C71 -52.2(3) . . . . ?
C63 C64 C65 C66 179.0(2) . . . . ?
C64 C63 N2 C59 67.5(3) . . . . ?
C64 C63 N2 C67 -50.4(3) . . . . ?
C64 C63 N2 C71 -171.2(2) . . . . ?
C67 C68 C69 C70 -172.8(2) . . . . ?
C68 C67 N2 C59 -170.4(3) . . . . ?
C68 C67 N2 C63 -50.2(3) . . . . ?
C68 C67 N2 C71 69.1(3) . . . . ?
C71 C72 C73 C74 176.6(3) . . . . ?
C72 C71 N2 C59 -51.0(3) . . . . ?
C72 C71 N2 C63 -172.0(2) . . . . ?
C72 C71 N2 C67 66.9(3) . . . . ?
N2 C59 C60 C61 179.7(2) . . . . ?
N2 C63 C64 C65 178.6(3) . . . . ?
N2 C67 C68 C69 166.2(2) . . . . ?
N2 C71 C72 C73 177.0(3) . . . . ?
O5 C48 C49 C50 1.9(6) . . . . ?
O7 C53 C54 C55 1.1(5) . . . . ?

_olex2_submission_original_sample_id TBC4OMe2DyAcac
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.510(6)
2 0.490(6)

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2050771'
loop_
_audit_author_name
_audit_author_address
'Scott Dalgarno'
;Heriot Watt University
United Kingdom
;
_audit_update_record             
;
2020-12-16 deposited with the CCDC.	2021-06-18 downloaded from the CCDC.
;
_audit_creation_date             2020-03-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.01.31 svn.r88ba2a32 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H72 O8 Tb, C16 H36 N, 0.5(C4 H6 N2)'
_chemical_formula_sum            'C74 H111 N2 O8 Tb'
_chemical_formula_weight         1315.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.8191(5)
_cell_length_b                   16.0761(4)
_cell_length_c                   21.0672(5)
_cell_angle_alpha                90
_cell_angle_beta                 120.3400(10)
_cell_angle_gamma                90
_cell_volume                     6962.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9496
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.45
_cell_measurement_theta_min      3.49
_shelx_estimated_absorpt_T_max   0.357
_shelx_estimated_absorpt_T_min   0.190
_exptl_absorpt_coefficient_mu    5.412
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1017 before and 0.0544 after correction.
The Ratio of minimum to maximum transmission is 0.6824.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            143474
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.686
_diffrn_reflns_theta_min         3.490
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7005
_reflns_number_total             7092
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'Apex III (Bruker)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.359
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         7092
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.387
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+76.6075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1399
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C20-C15 = C21-C15 = C19-C15 = C18-C15 = C16-C15 = C17-C15 = C23-C22 = C24-C22
 = C25-C22 = C26-C22 = C27-C22 = C28-C22
 1.54 with sigma of 0.02
 C28-C24
 2.54 with sigma of 0.04
 C25-C27
 2.54 with sigma of 0.04
 C16-C18
 2.54 with sigma of 0.04
 C27-C23
 2.54 with sigma of 0.04
 C18-C20
 2.54 with sigma of 0.04
 C26-C28
 2.54 with sigma of 0.04
 C20-C16
 2.54 with sigma of 0.04
 C24-C26
 2.54 with sigma of 0.04
 C21-C17
 2.54 with sigma of 0.04
 C23-C25
 2.54 with sigma of 0.04
 C17-C19
 2.54 with sigma of 0.04
 C19-C21
 2.54 with sigma of 0.04
3. Others
 Fixed Sof: C16(0.5) H16A(0.5) H16B(0.5) H16C(0.5) C18(0.5) H18A(0.5)
 H18B(0.5) H18C(0.5) C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5) C23(0.5) H23A(0.5)
 H23B(0.5) H23C(0.5) C25(0.5) H25A(0.5) H25B(0.5) H25C(0.5) C27(0.5) H27A(0.5)
 H27B(0.5) H27C(0.5) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C19(0.5) H19A(0.5)
 H19B(0.5) H19C(0.5) C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C24(0.5) H24A(0.5)
 H24B(0.5) H24C(0.5) C26(0.5) H26A(0.5) H26B(0.5) H26C(0.5) C28(0.5) H28A(0.5)
 H28B(0.5) H28C(0.5) H43A(0.5) H43B(0.5) H43C(0.5) N1(0.5) C44(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B),
 C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C9(H9), C11(H11), C32(H32)
4.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C16(H16A,H16B,
 H16C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C25(H25A,
 H25B,H25C), C27(H27A,H27B,H27C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C),
 C21(H21A,H21B,H21C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C), C38(H38A,H38B,H38C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.5000 0.24654(2) 0.7500 0.01487(11) Uani 1 2 d S T P . .
O1 O 0.41825(15) 0.18657(19) 0.78686(17) 0.0185(6) Uani 1 1 d . . . . .
O2 O 0.55523(15) 0.15463(19) 0.83435(17) 0.0191(7) Uani 1 1 d . . . . .
O3 O 0.49744(16) 0.3290(2) 0.65423(19) 0.0267(8) Uani 1 1 d . . . . .
O4 O 0.39830(15) 0.3204(2) 0.68657(17) 0.0206(7) Uani 1 1 d . . . . .
C1 C 0.3604(2) 0.0614(3) 0.7280(2) 0.0176(9) Uani 1 1 d . . . . .
C2 C 0.3479(2) -0.0227(3) 0.7336(3) 0.0199(9) Uani 1 1 d . . . . .
H2 H 0.3150 -0.0506 0.6914 0.024 Uiso 1 1 calc R U . . .
C3 C 0.3828(2) -0.0668(3) 0.8002(3) 0.0221(10) Uani 1 1 d . . . . .
C4 C 0.4321(2) -0.0246(3) 0.8593(3) 0.0238(10) Uani 1 1 d . . . . .
H4 H 0.4573 -0.0539 0.9042 0.029 Uiso 1 1 calc R U . . .
C5 C 0.4466(2) 0.0591(3) 0.8563(3) 0.0202(9) Uani 1 1 d . . . . .
C6 C 0.4082(2) 0.1017(3) 0.7903(3) 0.0178(9) Uani 1 1 d . . . . .
C7 C 0.5042(2) 0.0997(3) 0.9217(2) 0.0217(10) Uani 1 1 d . . . . .
H7A H 0.5016 0.1607 0.9145 0.026 Uiso 1 1 calc R U . . .
H7B H 0.5023 0.0879 0.9667 0.026 Uiso 1 1 calc R U . . .
C8 C 0.5682(2) 0.0684(3) 0.9318(3) 0.0198(9) Uani 1 1 d . . . . .
C9 C 0.6031(2) 0.0064(3) 0.9824(3) 0.0235(10) Uani 1 1 d . . . . .
H9 H 0.5869 -0.0150 1.0121 0.028 Uiso 1 1 calc R U . . .
C10 C 0.6614(2) -0.0259(3) 0.9912(3) 0.0227(10) Uani 1 1 d . . . . .
C11 C 0.6836(2) 0.0086(3) 0.9474(3) 0.0212(9) Uani 1 1 d . . . . .
H11 H 0.7235 -0.0111 0.9530 0.025 Uiso 1 1 calc R U . . .
C12 C 0.6499(2) 0.0709(3) 0.8956(2) 0.0175(9) Uani 1 1 d . . . . .
C13 C 0.5904(2) 0.0996(3) 0.8861(2) 0.0170(9) Uani 1 1 d . . . . .
C14 C 0.6747(2) 0.1036(3) 0.8468(2) 0.0193(9) Uani 1 1 d . . . . .
H14A H 0.7220 0.0930 0.8704 0.023 Uiso 1 1 calc R U . . .
H14B H 0.6676 0.1644 0.8405 0.023 Uiso 1 1 calc R U . . .
C15 C 0.3658(2) -0.1579(3) 0.8055(3) 0.0307(12) Uani 1 1 d D . . . .
C22 C 0.6971(3) -0.0969(3) 1.0443(3) 0.0382(14) Uani 1 1 d D . . . .
C29 C 0.3758(2) 0.2349(3) 0.8022(3) 0.0265(11) Uani 1 1 d . . . . .
H29A H 0.3871 0.2257 0.8533 0.040 Uiso 1 1 calc R U . . .
H29B H 0.3307 0.2178 0.7691 0.040 Uiso 1 1 calc R U . . .
H29C H 0.3807 0.2940 0.7947 0.040 Uiso 1 1 calc R U . . .
C30 C 0.4692(3) 0.3577(4) 0.5319(3) 0.0401(14) Uani 1 1 d . . . . .
H30A H 0.4950 0.4088 0.5443 0.060 Uiso 1 1 calc R U . . .
H30B H 0.4297 0.3641 0.4837 0.060 Uiso 1 1 calc R U . . .
H30C H 0.4949 0.3110 0.5302 0.060 Uiso 1 1 calc R U . . .
C31 C 0.4507(3) 0.3409(3) 0.5897(3) 0.0255(10) Uani 1 1 d . . . . .
C32 C 0.3848(2) 0.3417(3) 0.5686(3) 0.0252(10) Uani 1 1 d . . . . .
H32 H 0.3536 0.3493 0.5181 0.030 Uiso 1 1 calc R U . . .
C33 C 0.3624(2) 0.3318(3) 0.6179(3) 0.0218(10) Uani 1 1 d . . . . .
C34 C 0.2898(2) 0.3362(4) 0.5880(3) 0.0335(12) Uani 1 1 d . . . . .
H34A H 0.2747 0.2833 0.5972 0.050 Uiso 1 1 calc R U . . .
H34B H 0.2673 0.3469 0.5350 0.050 Uiso 1 1 calc R U . . .
H34C H 0.2803 0.3813 0.6125 0.050 Uiso 1 1 calc R U . . .
C16 C 0.3605(7) -0.2104(7) 0.7354(6) 0.037(3) Uani 0.5 1 d D . P A 1
H16A H 0.3292 -0.1830 0.6893 0.055 Uiso 0.5 1 calc R U P A 1
H16B H 0.3459 -0.2672 0.7360 0.055 Uiso 0.5 1 calc R U P A 1
H16C H 0.4033 -0.2120 0.7393 0.055 Uiso 0.5 1 calc R U P A 1
C18 C 0.2976(5) -0.1643(7) 0.7923(8) 0.043(3) Uani 0.5 1 d D . P A 1
H18A H 0.2954 -0.1371 0.8326 0.065 Uiso 0.5 1 calc R U P A 1
H18B H 0.2857 -0.2230 0.7899 0.065 Uiso 0.5 1 calc R U P A 1
H18C H 0.2674 -0.1370 0.7458 0.065 Uiso 0.5 1 calc R U P A 1
C20 C 0.4154(7) -0.2066(9) 0.8708(7) 0.036(4) Uani 0.5 1 d D . P A 1
H20A H 0.4572 -0.2049 0.8724 0.054 Uiso 0.5 1 calc R U P A 1
H20B H 0.4010 -0.2645 0.8665 0.054 Uiso 0.5 1 calc R U P A 1
H20C H 0.4203 -0.1822 0.9160 0.054 Uiso 0.5 1 calc R U P A 1
C23 C 0.6447(5) -0.1713(6) 1.0190(6) 0.032(2) Uani 0.5 1 d D . P B 1
H23A H 0.6060 -0.1517 1.0195 0.048 Uiso 0.5 1 calc R U P B 1
H23B H 0.6638 -0.2183 1.0529 0.048 Uiso 0.5 1 calc R U P B 1
H23C H 0.6325 -0.1892 0.9691 0.048 Uiso 0.5 1 calc R U P B 1
C25 C 0.7045(5) -0.0750(6) 1.1240(5) 0.0227(19) Uani 0.5 1 d D . P B 1
H25A H 0.7344 -0.0280 1.1463 0.034 Uiso 0.5 1 calc R U P B 1
H25B H 0.7217 -0.1236 1.1564 0.034 Uiso 0.5 1 calc R U P B 1
H25C H 0.6618 -0.0602 1.1171 0.034 Uiso 0.5 1 calc R U P B 1
C27 C 0.7567(5) -0.1225(7) 1.0538(6) 0.031(2) Uani 0.5 1 d D . P B 1
H27A H 0.7507 -0.1419 1.0067 0.047 Uiso 0.5 1 calc R U P B 1
H27B H 0.7741 -0.1679 1.0897 0.047 Uiso 0.5 1 calc R U P B 1
H27C H 0.7872 -0.0757 1.0717 0.047 Uiso 0.5 1 calc R U P B 1
C17 C 0.3220(5) -0.1957(7) 0.7376(5) 0.031(2) Uani 0.5 1 d D . P A 2
H17A H 0.2845 -0.1591 0.7095 0.046 Uiso 0.5 1 calc R U P A 2
H17B H 0.3071 -0.2489 0.7465 0.046 Uiso 0.5 1 calc R U P A 2
H17C H 0.3440 -0.2054 0.7095 0.046 Uiso 0.5 1 calc R U P A 2
C19 C 0.3332(6) -0.1540(7) 0.8571(8) 0.041(3) Uani 0.5 1 d D . P A 2
H19A H 0.3651 -0.1324 0.9057 0.061 Uiso 0.5 1 calc R U P A 2
H19B H 0.3197 -0.2100 0.8623 0.061 Uiso 0.5 1 calc R U P A 2
H19C H 0.2952 -0.1172 0.8344 0.061 Uiso 0.5 1 calc R U P A 2
C21 C 0.4307(6) -0.2037(9) 0.8512(8) 0.033(3) Uani 0.5 1 d D . P A 2
H21A H 0.4553 -0.2017 0.8255 0.049 Uiso 0.5 1 calc R U P A 2
H21B H 0.4223 -0.2618 0.8578 0.049 Uiso 0.5 1 calc R U P A 2
H21C H 0.4559 -0.1769 0.8993 0.049 Uiso 0.5 1 calc R U P A 2
C24 C 0.6693(6) -0.1384(8) 1.0787(8) 0.044(3) Uani 0.5 1 d D . P B 2
H24A H 0.6629 -0.0997 1.1104 0.066 Uiso 0.5 1 calc R U P B 2
H24B H 0.6980 -0.1838 1.1085 0.066 Uiso 0.5 1 calc R U P B 2
H24C H 0.6272 -0.1613 1.0416 0.066 Uiso 0.5 1 calc R U P B 2
C26 C 0.7693(5) -0.0634(7) 1.1007(5) 0.035(3) Uani 0.5 1 d D . P B 2
H26A H 0.7907 -0.0472 1.0732 0.052 Uiso 0.5 1 calc R U P B 2
H26B H 0.7945 -0.1075 1.1357 0.052 Uiso 0.5 1 calc R U P B 2
H26C H 0.7666 -0.0152 1.1274 0.052 Uiso 0.5 1 calc R U P B 2
C28 C 0.7172(6) -0.1650(7) 0.9996(7) 0.035(3) Uani 0.5 1 d D . P B 2
H28A H 0.6778 -0.1843 0.9555 0.053 Uiso 0.5 1 calc R U P B 2
H28B H 0.7396 -0.2125 1.0317 0.053 Uiso 0.5 1 calc R U P B 2
H28C H 0.7461 -0.1382 0.9852 0.053 Uiso 0.5 1 calc R U P B 2
N00B N 0.5000 0.5630(4) 0.7500 0.046(2) Uani 1 2 d S T P . .
C35 C 0.5478(4) 0.5060(4) 0.7427(5) 0.058(2) Uani 1 1 d . . . . .
H35A H 0.5735 0.4751 0.7893 0.070 Uiso 1 1 calc R U . . .
H35B H 0.5227 0.4648 0.7035 0.070 Uiso 1 1 calc R U . . .
C36 C 0.5945(3) 0.5506(4) 0.7249(5) 0.053(2) Uani 1 1 d . . . . .
H36A H 0.5697 0.5865 0.6812 0.063 Uiso 1 1 calc R U . . .
H36B H 0.6242 0.5864 0.7668 0.063 Uiso 1 1 calc R U . . .
C37 C 0.6337(3) 0.4873(4) 0.7098(4) 0.0401(14) Uani 1 1 d . . . . .
H37A H 0.6038 0.4492 0.6701 0.048 Uiso 1 1 calc R U . . .
H37B H 0.6606 0.4538 0.7546 0.048 Uiso 1 1 calc R U . . .
C38 C 0.6778(3) 0.5315(5) 0.6869(3) 0.0438(16) Uani 1 1 d . . . . .
H38A H 0.6510 0.5621 0.6411 0.066 Uiso 1 1 calc R U . . .
H38B H 0.7041 0.4901 0.6794 0.066 Uiso 1 1 calc R U . . .
H38C H 0.7064 0.5704 0.7257 0.066 Uiso 1 1 calc R U . . .
C39 C 0.4644(3) 0.6190(3) 0.6827(4) 0.0404(15) Uani 1 1 d . . . . .
H39A H 0.4300 0.6494 0.6862 0.048 Uiso 1 1 calc R U . . .
H39B H 0.4956 0.6607 0.6842 0.048 Uiso 1 1 calc R U . . .
C40 C 0.4336(3) 0.5752(4) 0.6090(5) 0.055(2) Uani 1 1 d . . . . .
H40A H 0.4671 0.5432 0.6048 0.066 Uiso 1 1 calc R U . . .
H40B H 0.4001 0.5357 0.6051 0.066 Uiso 1 1 calc R U . . .
C41 C 0.4033(3) 0.6375(5) 0.5487(4) 0.054(2) Uani 1 1 d . . . . .
H41A H 0.4374 0.6759 0.5525 0.065 Uiso 1 1 calc R U . . .
H41B H 0.3713 0.6707 0.5547 0.065 Uiso 1 1 calc R U . . .
C42 C 0.3689(4) 0.5971(6) 0.4716(5) 0.076(3) Uani 1 1 d . . . . .
H42A H 0.3505 0.6407 0.4339 0.114 Uiso 1 1 calc R U . . .
H42B H 0.3339 0.5607 0.4667 0.114 Uiso 1 1 calc R U . . .
H42C H 0.4003 0.5643 0.4652 0.114 Uiso 1 1 calc R U . . .
C43 C 0.5000 -0.0475(5) 0.7500 0.0358(19) Uani 1 2 d S T P . .
H43A H 0.4992 -0.0464 0.7030 0.054 Uiso 0.5 1 calc R U P C -1
H43B H 0.5260 -0.0007 0.7806 0.054 Uiso 0.5 1 calc R U P C -1
H43C H 0.4555 -0.0428 0.7409 0.054 Uiso 0.5 1 calc R U P C -1
N1 N 0.5503(5) -0.1790(6) 0.8209(6) 0.043(2) Uani 0.5 1 d . . P D -1
C44 C 0.5266(5) -0.1198(6) 0.7852(6) 0.027(2) Uani 0.5 1 d . . P D -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.617(3) 2_656 ?
Tb1 O1 2.618(3) . ?
Tb1 O2 2.170(3) 2_656 ?
Tb1 O2 2.170(3) . ?
Tb1 O3 2.389(3) . ?
Tb1 O3 2.389(3) 2_656 ?
Tb1 O4 2.407(3) . ?
Tb1 O4 2.407(3) 2_656 ?
O1 C6 1.393(5) . ?
O1 C29 1.434(5) . ?
O2 C13 1.323(5) . ?
O3 C31 1.264(6) . ?
O4 C33 1.268(6) . ?
C1 C2 1.402(6) . ?
C1 C6 1.388(6) . ?
C1 C14 1.520(6) 2_656 ?
C2 H2 0.9500 . ?
C2 C3 1.409(6) . ?
C3 C4 1.382(7) . ?
C3 C15 1.539(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(7) . ?
C5 C6 1.398(6) . ?
C5 C7 1.516(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.515(6) . ?
C8 C9 1.388(6) . ?
C8 C13 1.405(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.404(7) . ?
C10 C11 1.391(7) . ?
C10 C22 1.522(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.398(6) . ?
C12 C13 1.405(6) . ?
C12 C14 1.515(6) . ?
C14 C1 1.520(6) 2_656 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.650(11) . ?
C15 C18 1.506(10) . ?
C15 C20 1.503(12) . ?
C15 C17 1.414(10) . ?
C15 C19 1.624(10) . ?
C15 C21 1.535(12) . ?
C22 C23 1.613(10) . ?
C22 C25 1.636(9) . ?
C22 C27 1.391(10) . ?
C22 C24 1.375(10) . ?
C22 C26 1.610(10) . ?
C22 C28 1.665(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C31 1.514(7) . ?
C31 C32 1.399(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(7) . ?
C33 C34 1.515(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N00B C35 1.529(6) 2_656 ?
N00B C35 1.529(6) . ?
N00B C39 1.524(7) . ?
N00B C39 1.524(7) 2_656 ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.520(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.519(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.532(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.515(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.488(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.545(10) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C44 1.352(12) . ?
N1 C44 1.167(14) . ?

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
O1 Tb1 O1 136.78(14) 2_656 . ?
O2 Tb1 O1 74.96(11) . . ?
O2 Tb1 O1 76.00(11) . 2_656 ?
O2 Tb1 O1 76.00(11) 2_656 . ?
O2 Tb1 O1 74.96(10) 2_656 2_656 ?
O2 Tb1 O2 94.19(17) 2_656 . ?
O2 Tb1 O3 86.56(12) 2_656 . ?
O2 Tb1 O3 144.65(12) . . ?
O2 Tb1 O3 86.56(12) . 2_656 ?
O2 Tb1 O3 144.66(12) 2_656 2_656 ?
O2 Tb1 O4 144.52(11) . . ?
O2 Tb1 O4 81.80(11) . 2_656 ?
O2 Tb1 O4 81.80(11) 2_656 . ?
O2 Tb1 O4 144.51(11) 2_656 2_656 ?
O3 Tb1 O1 138.54(11) . . ?
O3 Tb1 O1 70.09(11) 2_656 . ?
O3 Tb1 O1 70.09(11) . 2_656 ?
O3 Tb1 O1 138.54(11) 2_656 2_656 ?
O3 Tb1 O3 112.58(18) . 2_656 ?
O3 Tb1 O4 70.62(11) . . ?
O3 Tb1 O4 77.55(11) 2_656 . ?
O3 Tb1 O4 70.62(11) 2_656 2_656 ?
O3 Tb1 O4 77.55(11) . 2_656 ?
O4 Tb1 O1 69.85(10) 2_656 2_656 ?
O4 Tb1 O1 135.06(10) . 2_656 ?
O4 Tb1 O1 69.85(10) . . ?
O4 Tb1 O1 135.06(10) 2_656 . ?
O4 Tb1 O4 120.89(16) . 2_656 ?
C6 O1 Tb1 123.3(2) . . ?
C6 O1 C29 111.1(3) . . ?
C29 O1 Tb1 125.6(3) . . ?
C13 O2 Tb1 178.4(3) . . ?
C31 O3 Tb1 128.7(3) . . ?
C33 O4 Tb1 127.9(3) . . ?
C2 C1 C14 119.2(4) . 2_656 ?
C6 C1 C2 118.6(4) . . ?
C6 C1 C14 122.1(4) . 2_656 ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.7(5) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 C15 120.4(4) . . ?
C4 C3 C2 117.1(4) . . ?
C4 C3 C15 122.4(4) . . ?
C3 C4 H4 118.4 . . ?
C3 C4 C5 123.2(4) . . ?
C5 C4 H4 118.4 . . ?
C4 C5 C7 120.3(4) . . ?
C6 C5 C4 117.7(4) . . ?
C6 C5 C7 122.0(4) . . ?
O1 C6 C5 119.2(4) . . ?
C1 C6 O1 119.2(4) . . ?
C1 C6 C5 121.6(4) . . ?
C5 C7 H7A 109.3 . . ?
C5 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 C5 111.7(4) . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C9 C8 C7 121.1(4) . . ?
C9 C8 C13 119.8(4) . . ?
C13 C8 C7 119.1(4) . . ?
C8 C9 H9 118.8 . . ?
C8 C9 C10 122.4(4) . . ?
C10 C9 H9 118.8 . . ?
C9 C10 C22 121.6(5) . . ?
C11 C10 C9 116.6(4) . . ?
C11 C10 C22 121.8(5) . . ?
C10 C11 H11 118.6 . . ?
C10 C11 C12 122.8(4) . . ?
C12 C11 H11 118.6 . . ?
C11 C12 C13 119.2(4) . . ?
C11 C12 C14 120.7(4) . . ?
C13 C12 C14 120.0(4) . . ?
O2 C13 C8 120.1(4) . . ?
O2 C13 C12 120.7(4) . . ?
C12 C13 C8 119.1(4) . . ?
C1 C14 H14A 109.6 2_656 . ?
C1 C14 H14B 109.6 2_656 . ?
C12 C14 C1 110.5(4) . 2_656 ?
C12 C14 H14A 109.6 . . ?
C12 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C3 C15 C16 108.9(5) . . ?
C3 C15 C19 104.1(5) . . ?
C18 C15 C3 110.6(6) . . ?
C18 C15 C16 102.2(8) . . ?
C20 C15 C3 116.6(7) . . ?
C20 C15 C16 102.8(8) . . ?
C20 C15 C18 114.2(8) . . ?
C17 C15 C3 115.0(6) . . ?
C17 C15 C19 109.7(8) . . ?
C17 C15 C21 115.0(8) . . ?
C21 C15 C3 106.4(6) . . ?
C21 C15 C19 105.7(8) . . ?
C10 C22 C23 105.1(5) . . ?
C10 C22 C25 108.8(5) . . ?
C10 C22 C26 106.5(5) . . ?
C10 C22 C28 106.9(6) . . ?
C23 C22 C25 99.4(6) . . ?
C27 C22 C10 118.6(6) . . ?
C27 C22 C23 113.0(7) . . ?
C27 C22 C25 110.1(6) . . ?
C24 C22 C10 120.7(7) . . ?
C24 C22 C26 113.1(8) . . ?
C24 C22 C28 109.4(8) . . ?
C26 C22 C28 97.6(7) . . ?
O1 C29 H29A 109.5 . . ?
O1 C29 H29B 109.5 . . ?
O1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
O3 C31 C30 115.8(5) . . ?
O3 C31 C32 125.5(5) . . ?
C32 C31 C30 118.7(5) . . ?
C31 C32 H32 118.2 . . ?
C33 C32 C31 123.6(5) . . ?
C33 C32 H32 118.2 . . ?
O4 C33 C32 125.1(5) . . ?
O4 C33 C34 116.8(4) . . ?
C32 C33 C34 118.1(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C35 N00B C35 106.4(6) 2_656 . ?
C39 N00B C35 110.8(4) . 2_656 ?
C39 N00B C35 110.8(4) 2_656 . ?
C39 N00B C35 110.6(4) 2_656 2_656 ?
C39 N00B C35 110.6(4) . . ?
C39 N00B C39 107.7(6) . 2_656 ?
N00B C35 H35A 108.6 . . ?
N00B C35 H35B 108.6 . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 N00B 114.7(5) . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C35 C36 H36A 109.7 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
C37 C36 C35 109.9(5) . . ?
C37 C36 H36A 109.7 . . ?
C37 C36 H36B 109.7 . . ?
C36 C37 H37A 109.6 . . ?
C36 C37 H37B 109.6 . . ?
C36 C37 C38 110.3(5) . . ?
H37A C37 H37B 108.1 . . ?
C38 C37 H37A 109.6 . . ?
C38 C37 H37B 109.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N00B C39 H39A 108.4 . . ?
N00B C39 H39B 108.4 . . ?
H39A C39 H39B 107.4 . . ?
C40 C39 N00B 115.6(5) . . ?
C40 C39 H39A 108.4 . . ?
C40 C39 H39B 108.4 . . ?
C39 C40 H40A 109.7 . . ?
C39 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C41 C40 C39 109.7(5) . . ?
C41 C40 H40A 109.7 . . ?
C41 C40 H40B 109.7 . . ?
C40 C41 H41A 109.1 . . ?
C40 C41 H41B 109.1 . . ?
C40 C41 C42 112.7(7) . . ?
H41A C41 H41B 107.8 . . ?
C42 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
N1 C44 C43 174.3(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 C6 C1 -90.1(4) . . . . ?
Tb1 O1 C6 C5 89.8(4) . . . . ?
Tb1 O3 C31 C30 -150.6(4) . . . . ?
Tb1 O3 C31 C32 31.1(7) . . . . ?
Tb1 O4 C33 C32 -33.3(7) . . . . ?
Tb1 O4 C33 C34 147.6(4) . . . . ?
O3 C31 C32 C33 2.1(8) . . . . ?
C1 C2 C3 C4 -2.7(7) . . . . ?
C1 C2 C3 C15 177.2(4) . . . . ?
C2 C1 C6 O1 -175.7(4) . . . . ?
C2 C1 C6 C5 4.4(6) . . . . ?
C2 C3 C4 C5 2.4(7) . . . . ?
C2 C3 C15 C16 48.6(7) . . . . ?
C2 C3 C15 C18 -63.0(8) . . . . ?
C2 C3 C15 C20 164.4(8) . . . . ?
C2 C3 C15 C17 10.3(8) . . . . ?
C2 C3 C15 C19 -109.7(7) . . . . ?
C2 C3 C15 C21 138.9(7) . . . . ?
C3 C4 C5 C6 1.2(7) . . . . ?
C3 C4 C5 C7 -175.9(4) . . . . ?
C4 C3 C15 C16 -131.5(7) . . . . ?
C4 C3 C15 C18 116.9(8) . . . . ?
C4 C3 C15 C20 -15.8(10) . . . . ?
C4 C3 C15 C17 -169.8(7) . . . . ?
C4 C3 C15 C19 70.1(7) . . . . ?
C4 C3 C15 C21 -41.3(8) . . . . ?
C4 C5 C6 O1 175.4(4) . . . . ?
C4 C5 C6 C1 -4.7(7) . . . . ?
C4 C5 C7 C8 71.3(5) . . . . ?
C5 C7 C8 C9 -98.2(5) . . . . ?
C5 C7 C8 C13 78.1(5) . . . . ?
C6 C1 C2 C3 -0.6(7) . . . . ?
C6 C5 C7 C8 -105.7(5) . . . . ?
C7 C5 C6 O1 -7.5(6) . . . . ?
C7 C5 C6 C1 172.3(4) . . . . ?
C7 C8 C9 C10 177.7(5) . . . . ?
C7 C8 C13 O2 -1.0(7) . . . . ?
C7 C8 C13 C12 179.8(4) . . . . ?
C8 C9 C10 C11 1.2(7) . . . . ?
C8 C9 C10 C22 -177.0(5) . . . . ?
C9 C8 C13 O2 175.3(4) . . . . ?
C9 C8 C13 C12 -3.9(7) . . . . ?
C9 C10 C11 C12 -1.5(7) . . . . ?
C9 C10 C22 C23 56.5(7) . . . . ?
C9 C10 C22 C25 -49.2(7) . . . . ?
C9 C10 C22 C27 -176.0(7) . . . . ?
C9 C10 C22 C24 8.0(10) . . . . ?
C9 C10 C22 C26 -122.7(6) . . . . ?
C9 C10 C22 C28 133.8(6) . . . . ?
C10 C11 C12 C13 -0.9(7) . . . . ?
C10 C11 C12 C14 -177.2(4) . . . . ?
C11 C10 C22 C23 -121.6(6) . . . . ?
C11 C10 C22 C25 132.7(6) . . . . ?
C11 C10 C22 C27 5.9(9) . . . . ?
C11 C10 C22 C24 -170.0(8) . . . . ?
C11 C10 C22 C26 59.2(7) . . . . ?
C11 C10 C22 C28 -44.3(7) . . . . ?
C11 C12 C13 O2 -175.6(4) . . . . ?
C11 C12 C13 C8 3.6(6) . . . . ?
C11 C12 C14 C1 97.8(5) . . . 2_656 ?
C13 C8 C9 C10 1.5(7) . . . . ?
C13 C12 C14 C1 -78.4(5) . . . 2_656 ?
C14 C1 C2 C3 174.7(4) 2_656 . . . ?
C14 C1 C6 O1 9.1(6) 2_656 . . . ?
C14 C1 C6 C5 -170.8(4) 2_656 . . . ?
C14 C12 C13 O2 0.7(6) . . . . ?
C14 C12 C13 C8 179.9(4) . . . . ?
C15 C3 C4 C5 -177.5(4) . . . . ?
C22 C10 C11 C12 176.7(4) . . . . ?
C29 O1 C6 C1 86.9(5) . . . . ?
C29 O1 C6 C5 -93.3(5) . . . . ?
C30 C31 C32 C33 -176.2(5) . . . . ?
C31 C32 C33 O4 -0.7(8) . . . . ?
C31 C32 C33 C34 178.4(5) . . . . ?
N00B C35 C36 C37 -173.1(6) . . . . ?
N00B C39 C40 C41 -177.5(4) . . . . ?
C35 N00B C35 C36 172.6(9) 2_656 . . . ?
C35 N00B C39 C40 -67.0(6) 2_656 . . . ?
C35 N00B C39 C40 50.7(6) . . . . ?
C35 C36 C37 C38 176.3(6) . . . . ?
C39 N00B C35 C36 -67.2(8) 2_656 . . . ?
C39 N00B C35 C36 52.1(8) . . . . ?
C39 N00B C39 C40 171.9(6) 2_656 . . . ?
C39 C40 C41 C42 -178.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
