# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 2098249'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang'
;Taiyuan Normal University
China
;
_audit_update_record             
;
2022-07-27 deposited with the CCDC.	2022-08-17 downloaded from the CCDC.
;
_audit_creation_date             2018-12-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H94 Gd8 N6 O32'
_chemical_formula_sum            'C72 H94 Gd8 N6 O32'
_chemical_formula_weight         2813.53
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9380(6)
_cell_length_b                   14.4685(7)
_cell_length_c                   14.6297(8)
_cell_angle_alpha                101.989(3)
_cell_angle_beta                 103.363(2)
_cell_angle_gamma                115.054(2)
_cell_volume                     2264.0(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.517
_shelx_estimated_absorpt_T_min   0.282
_exptl_absorpt_coefficient_mu    5.850
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0950 before and 0.0629 after correction.
The Ratio of minimum to maximum transmission is 0.7349.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42076
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.278
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6697
_reflns_number_total             8878
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.467
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         8878
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+5.0993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0753
_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.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C12(H12A,H12B), C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C3(H3), C4(H4), C7(H7), C1(H1), C30(H30), C2(H2), C10(H10), C15(H15),
 C25(H25), C20(H20)
2.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C32(H32A,H32B,H32C), C13(H13A,H13B,H13C), C28(H28A,H28B,
 H28C), C34(H34A,H34B,H34C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd4 Gd 0.79381(3) -0.09758(3) 0.34127(2) 0.01517(8) Uani 1 1 d . . . . .
Gd2 Gd 1.00569(3) 0.18651(3) 0.51208(2) 0.01549(8) Uani 1 1 d . . . . .
Gd1 Gd 0.88375(3) -0.03308(3) 0.63871(2) 0.01533(8) Uani 1 1 d . . . . .
Gd3 Gd 0.90627(3) 0.12069(3) 0.24488(2) 0.01706(8) Uani 1 1 d . . . . .
O16 O 1.0418(4) -0.0567(4) 0.6270(3) 0.0183(10) Uani 1 1 d . . . . .
O15 O 0.8234(4) -0.1594(4) 0.4770(3) 0.0191(10) Uani 1 1 d . . . . .
O3 O 0.8154(4) 0.0321(4) 0.4879(3) 0.0202(10) Uani 1 1 d . . . . .
O13 O 0.9419(4) 0.2445(4) 0.3890(3) 0.0213(10) Uani 1 1 d . . . . .
O12 O 0.7303(4) -0.0121(4) 0.2448(3) 0.0231(11) Uani 1 1 d . . . . .
O9 O 0.7223(4) -0.2264(4) 0.1858(3) 0.0316(12) Uani 1 1 d . . . . .
O5 O 1.1797(4) 0.3536(4) 0.5998(3) 0.0296(12) Uani 1 1 d . . . . .
O7 O 1.0061(4) 0.2415(4) 0.1684(3) 0.0300(12) Uani 1 1 d . . . . .
O8 O 0.5961(4) -0.2272(4) 0.3183(3) 0.0315(12) Uani 1 1 d . . . . .
O10 O 0.6815(4) -0.1344(4) 0.6187(3) 0.0267(11) Uani 1 1 d . . . . .
O11 O 0.8523(4) -0.2059(4) 0.6596(3) 0.0227(11) Uani 1 1 d . . . . .
O2 O 0.7744(4) 0.0882(4) 0.6461(3) 0.0232(11) Uani 1 1 d . . . . .
N3 N 0.9010(5) 0.0962(5) 0.8108(4) 0.0238(13) Uani 1 1 d . . . . .
O4 O 0.9473(4) 0.2897(4) 0.6083(3) 0.0266(11) Uani 1 1 d . . . . .
O6 O 0.7720(4) 0.1743(4) 0.1685(3) 0.0300(12) Uani 1 1 d . . . . .
C6 C 1.0358(6) 0.0559(6) 0.8852(5) 0.0214(15) Uani 1 1 d . . . . .
O14 O 1.0447(4) 0.1375(4) 0.6574(3) 0.0199(10) Uani 1 1 d . . . . .
N2 N 0.9829(5) 0.1139(5) 0.9023(4) 0.0257(14) Uani 1 1 d . . . . .
N1 N 1.1868(5) 0.0082(5) 0.9469(4) 0.0257(14) Uani 1 1 d . . . . .
C9 C 0.6614(6) 0.1531(6) 0.6999(5) 0.0299(17) Uani 1 1 d . . . . .
H9 H 0.629053 0.182803 0.742056 0.036 Uiso 1 1 calc R . . . .
C16 C 1.2107(7) 0.4364(6) 0.6754(5) 0.0295(17) Uani 1 1 d . . . . .
C3 C 1.2622(7) 0.1454(6) 1.1428(5) 0.0303(18) Uani 1 1 d . . . . .
H3 H 1.288862 0.192747 1.209261 0.036 Uiso 1 1 calc R . . . .
C35 C 0.9332(7) 0.3404(6) 0.3997(5) 0.0264(16) Uani 1 1 d . . . . .
H35A H 0.946786 0.365361 0.343329 0.032 Uiso 1 1 calc R . . . .
H35B H 0.997873 0.398405 0.462643 0.032 Uiso 1 1 calc R . . . .
C4 C 1.1667(7) 0.1354(6) 1.0669(5) 0.0300(17) Uani 1 1 d . . . . .
H4 H 1.125198 0.174268 1.080468 0.036 Uiso 1 1 calc R . . . .
C8 C 0.7517(6) 0.1300(6) 0.7287(5) 0.0245(16) Uani 1 1 d . . . . .
C14 C 1.0022(7) 0.3815(6) 0.6757(5) 0.0325(18) Uani 1 1 d . . . . .
C12 C 0.7094(6) 0.0434(6) 0.4700(5) 0.0281(17) Uani 1 1 d . . . . .
H12A H 0.636401 -0.028221 0.428384 0.034 Uiso 1 1 calc R . . . .
H12B H 0.715334 0.093622 0.432162 0.034 Uiso 1 1 calc R . . . .
C26 C 0.6189(8) -0.3050(7) 0.1264(5) 0.042(2) Uani 1 1 d . . . . .
C7 C 0.8314(6) 0.1371(6) 0.8194(5) 0.0272(17) Uani 1 1 d . . . . .
H7 H 0.832704 0.170571 0.883071 0.033 Uiso 1 1 calc R . . . .
C1 C 1.2778(7) 0.0186(6) 1.0224(5) 0.0300(18) Uani 1 1 d . . . . .
H1 H 1.316965 -0.022168 1.007763 0.036 Uiso 1 1 calc R . . . .
C11 C 0.6942(6) 0.0853(6) 0.5634(5) 0.0233(16) Uani 1 1 d . . . . .
O1 O 1.0100(4) -0.0116(4) 0.7987(3) 0.0241(11) Uani 1 1 d . . . . .
C31 C 0.7553(6) -0.3002(6) 0.6230(5) 0.0246(16) Uani 1 1 d . . . . .
C29 C 0.6052(6) -0.2336(6) 0.5946(5) 0.0273(17) Uani 1 1 d . . . . .
C5 C 1.1336(6) 0.0672(6) 0.9706(5) 0.0216(15) Uani 1 1 d . . . . .
C30 C 0.6366(6) -0.3163(6) 0.5895(5) 0.0277(16) Uani 1 1 d . . . . .
H30 H 0.571330 -0.389385 0.560910 0.033 Uiso 1 1 calc R . . . .
C2 C 1.3173(7) 0.0854(7) 1.1199(6) 0.036(2) Uani 1 1 d . . . . .
H2 H 1.381898 0.089934 1.170752 0.044 Uiso 1 1 calc R . . . .
C33 C 0.6077(6) -0.0638(6) 0.1760(5) 0.0303(18) Uani 1 1 d . . . . .
H33A H 0.561749 -0.137763 0.178016 0.036 Uiso 1 1 calc R . . . .
H33B H 0.608443 -0.071522 0.107403 0.036 Uiso 1 1 calc R . . . .
C10 C 0.6239(6) 0.1239(6) 0.5933(5) 0.0310(18) Uani 1 1 d . . . . .
H10 H 0.561237 0.130304 0.551220 0.037 Uiso 1 1 calc R . . . .
C36 C 0.8101(7) 0.3214(7) 0.4017(6) 0.039(2) Uani 1 1 d . . . . .
H36A H 0.746275 0.267506 0.337693 0.059 Uiso 1 1 calc GR . . . .
H36B H 0.808518 0.389895 0.412462 0.059 Uiso 1 1 calc GR . . . .
H36C H 0.795283 0.294501 0.456197 0.059 Uiso 1 1 calc GR . . . .
C32 C 0.7729(7) -0.3979(6) 0.6170(6) 0.0341(18) Uani 1 1 d . . . . .
H32A H 0.814822 -0.404435 0.570161 0.051 Uiso 1 1 calc GR . . . .
H32B H 0.693031 -0.463807 0.593480 0.051 Uiso 1 1 calc GR . . . .
H32C H 0.822342 -0.388834 0.683499 0.051 Uiso 1 1 calc GR . . . .
C21 C 0.9805(7) 0.2941(7) 0.1150(5) 0.0328(19) Uani 1 1 d . . . . .
C13 C 0.9218(8) 0.4161(7) 0.7170(7) 0.053(3) Uani 1 1 d . . . . .
H13A H 0.866255 0.422350 0.663568 0.079 Uiso 1 1 calc GR . . . .
H13B H 0.973251 0.486630 0.771417 0.079 Uiso 1 1 calc GR . . . .
H13C H 0.874047 0.361699 0.742638 0.079 Uiso 1 1 calc GR . . . .
C28 C 0.4745(7) -0.2630(7) 0.5726(6) 0.044(2) Uani 1 1 d . . . . .
H28A H 0.467537 -0.218720 0.628864 0.066 Uiso 1 1 calc GR . . . .
H28B H 0.425527 -0.340172 0.562729 0.066 Uiso 1 1 calc GR . . . .
H28C H 0.444484 -0.249438 0.511665 0.066 Uiso 1 1 calc GR . . . .
C15 C 1.1275(7) 0.4514(7) 0.7134(6) 0.040(2) Uani 1 1 d . . . . .
H15 H 1.159334 0.514887 0.769846 0.048 Uiso 1 1 calc R . . . .
C19 C 0.7687(8) 0.2313(6) 0.1141(5) 0.0342(19) Uani 1 1 d . . . . .
C24 C 0.5141(7) -0.3163(7) 0.2489(6) 0.039(2) Uani 1 1 d . . . . .
C34 C 0.5436(7) -0.0024(7) 0.1986(6) 0.045(2) Uani 1 1 d . . . . .
H34A H 0.459539 -0.041868 0.150145 0.067 Uiso 1 1 calc GR . . . .
H34B H 0.586766 0.069846 0.194121 0.067 Uiso 1 1 calc GR . . . .
H34C H 0.542199 0.005203 0.266393 0.067 Uiso 1 1 calc GR . . . .
C25 C 0.5182(7) -0.3531(7) 0.1548(6) 0.044(2) Uani 1 1 d . . . . .
H25 H 0.446937 -0.415926 0.105971 0.053 Uiso 1 1 calc R . . . .
C20 C 0.8677(7) 0.2901(6) 0.0864(5) 0.0333(18) Uani 1 1 d . . . . .
H20 H 0.856618 0.330125 0.044805 0.040 Uiso 1 1 calc R . . . .
C18 C 0.6533(8) 0.2375(8) 0.0815(6) 0.050(2) Uani 1 1 d . . . . .
H18A H 0.585220 0.165455 0.037239 0.074 Uiso 1 1 calc GR . . . .
H18B H 0.664127 0.289083 0.045628 0.074 Uiso 1 1 calc GR . . . .
H18C H 0.635323 0.262092 0.140550 0.074 Uiso 1 1 calc GR . . . .
C17 C 1.3450(7) 0.5175(7) 0.7211(7) 0.054(3) Uani 1 1 d . . . . .
H17A H 1.388376 0.487217 0.757768 0.081 Uiso 1 1 calc GR . . . .
H17B H 1.358160 0.584457 0.767405 0.081 Uiso 1 1 calc GR . . . .
H17C H 1.376232 0.533818 0.668124 0.081 Uiso 1 1 calc GR . . . .
C22 C 1.0785(7) 0.3580(7) 0.0785(6) 0.042(2) Uani 1 1 d . . . . .
H22A H 1.158047 0.397008 0.133383 0.063 Uiso 1 1 calc GR . . . .
H22B H 1.060650 0.410358 0.055357 0.063 Uiso 1 1 calc GR . . . .
H22C H 1.080411 0.308151 0.023076 0.063 Uiso 1 1 calc GR . . . .
C23 C 0.4076(7) -0.3853(7) 0.2735(7) 0.058(3) Uani 1 1 d . . . . .
H23A H 0.433876 -0.416501 0.321412 0.087 Uiso 1 1 calc GR . . . .
H23B H 0.343036 -0.444095 0.212254 0.087 Uiso 1 1 calc GR . . . .
H23C H 0.376188 -0.340539 0.303134 0.087 Uiso 1 1 calc GR . . . .
C27 C 0.6094(10) -0.3450(8) 0.0189(6) 0.070(3) Uani 1 1 d . . . . .
H27A H 0.614647 -0.289209 -0.011042 0.106 Uiso 1 1 calc GR . . . .
H27B H 0.530985 -0.411899 -0.019259 0.106 Uiso 1 1 calc GR . . . .
H27C H 0.676449 -0.359608 0.017324 0.106 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd4 Gd2 3.7932(5) 2_756 ?
Gd4 Gd2 3.6983(5) . ?
Gd4 Gd1 3.6863(5) 2_756 ?
Gd4 Gd1 4.0264(5) . ?
Gd4 Gd3 3.6037(5) . ?
Gd4 O16 2.194(4) 2_756 ?
Gd4 O15 2.360(4) . ?
Gd4 O3 2.410(4) . ?
Gd4 O12 2.290(4) . ?
Gd4 O9 2.304(5) . ?
Gd4 O8 2.335(5) . ?
Gd4 O14 2.389(4) 2_756 ?
Gd2 Gd1 3.7355(5) 2_756 ?
Gd2 Gd1 3.9454(5) . ?
Gd2 Gd3 3.5964(5) . ?
Gd2 O16 2.214(4) 2_756 ?
Gd2 O15 2.380(4) 2_756 ?
Gd2 O3 2.406(4) . ?
Gd2 O13 2.270(4) . ?
Gd2 O5 2.308(5) . ?
Gd2 O4 2.314(5) . ?
Gd2 O14 2.389(4) . ?
Gd1 Gd3 3.6827(5) 2_756 ?
Gd1 O16 2.249(4) . ?
Gd1 O15 2.385(4) . ?
Gd1 O3 2.684(4) . ?
Gd1 O10 2.302(4) . ?
Gd1 O11 2.455(5) . ?
Gd1 O2 2.680(4) . ?
Gd1 N3 2.704(6) . ?
Gd1 O14 2.368(4) . ?
Gd1 O1 2.396(4) . ?
Gd3 O16 2.343(4) 2_756 ?
Gd3 O13 2.269(4) . ?
Gd3 O12 2.273(4) . ?
Gd3 O7 2.354(5) . ?
Gd3 O11 2.690(4) 2_756 ?
Gd3 O6 2.339(5) . ?
Gd3 N1 2.677(6) 2_756 ?
Gd3 O1 2.329(5) 2_756 ?
O3 C12 1.421(8) . ?
O13 C35 1.419(8) . ?
O12 C33 1.426(7) . ?
O9 C26 1.265(9) . ?
O5 C16 1.286(8) . ?
O7 C21 1.281(8) . ?
O8 C24 1.272(9) . ?
O10 C29 1.260(8) . ?
O11 C31 1.288(8) . ?
O2 C8 1.387(8) . ?
O2 C11 1.380(7) . ?
N3 N2 1.397(7) . ?
N3 C7 1.284(9) . ?
O4 C14 1.255(9) . ?
O6 C19 1.266(8) . ?
C6 N2 1.309(8) . ?
C6 O1 1.297(7) . ?
C6 C5 1.483(9) . ?
N1 C1 1.344(8) . ?
N1 C5 1.343(8) . ?
C9 H9 0.9500 . ?
C9 C8 1.347(9) . ?
C9 C10 1.431(9) . ?
C16 C15 1.393(10) . ?
C16 C17 1.501(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(9) . ?
C3 C2 1.373(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.506(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(9) . ?
C8 C7 1.434(9) . ?
C14 C13 1.517(10) . ?
C14 C15 1.387(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.468(9) . ?
C26 C25 1.400(11) . ?
C26 C27 1.516(10) . ?
C7 H7 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.380(10) . ?
C11 C10 1.357(9) . ?
C31 C30 1.398(9) . ?
C31 C32 1.513(10) . ?
C29 C30 1.411(10) . ?
C29 C28 1.493(9) . ?
C30 H30 0.9500 . ?
C2 H2 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.489(10) . ?
C10 H10 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C21 C20 1.394(10) . ?
C21 C22 1.507(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C15 H15 0.9500 . ?
C19 C20 1.411(11) . ?
C19 C18 1.506(11) . ?
C24 C25 1.390(11) . ?
C24 C23 1.497(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C25 H25 0.9500 . ?
C20 H20 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
Gd2 Gd4 Gd2 89.426(11) . 2_756 ?
Gd2 Gd4 Gd1 56.977(8) 2_756 . ?
Gd2 Gd4 Gd1 61.253(9) . . ?
Gd1 Gd4 Gd2 63.654(9) 2_756 2_756 ?
Gd1 Gd4 Gd2 60.776(9) 2_756 . ?
Gd1 Gd4 Gd1 92.808(10) 2_756 . ?
Gd3 Gd4 Gd2 58.996(9) . . ?
Gd3 Gd4 Gd2 124.037(11) . 2_756 ?
Gd3 Gd4 Gd1 120.171(11) . . ?
Gd3 Gd4 Gd1 60.674(9) . 2_756 ?
O16 Gd4 Gd2 33.13(11) 2_756 . ?
O16 Gd4 Gd2 89.00(11) 2_756 2_756 ?
O16 Gd4 Gd1 34.41(11) 2_756 2_756 ?
O16 Gd4 Gd1 88.27(10) 2_756 . ?
O16 Gd4 Gd3 38.87(11) 2_756 . ?
O16 Gd4 O15 108.81(15) 2_756 . ?
O16 Gd4 O3 72.79(15) 2_756 . ?
O16 Gd4 O12 74.56(15) 2_756 . ?
O16 Gd4 O9 115.55(16) 2_756 . ?
O16 Gd4 O8 163.01(17) 2_756 . ?
O16 Gd4 O14 73.14(16) 2_756 2_756 ?
O15 Gd4 Gd2 37.04(10) . 2_756 ?
O15 Gd4 Gd2 90.03(11) . . ?
O15 Gd4 Gd1 95.98(10) . 2_756 ?
O15 Gd4 Gd1 32.12(11) . . ?
O15 Gd4 Gd3 147.08(11) . . ?
O15 Gd4 O3 71.57(15) . . ?
O15 Gd4 O14 74.33(14) . 2_756 ?
O3 Gd4 Gd2 94.28(10) . 2_756 ?
O3 Gd4 Gd2 39.79(10) . . ?
O3 Gd4 Gd1 40.24(10) . . ?
O3 Gd4 Gd1 98.03(10) . 2_756 ?
O3 Gd4 Gd3 88.10(11) . . ?
O12 Gd4 Gd2 81.64(11) . . ?
O12 Gd4 Gd2 161.34(11) . 2_756 ?
O12 Gd4 Gd1 97.72(11) . 2_756 ?
O12 Gd4 Gd1 129.49(11) . . ?
O12 Gd4 Gd3 37.68(11) . . ?
O12 Gd4 O15 157.85(15) . . ?
O12 Gd4 O3 89.30(16) . . ?
O12 Gd4 O9 81.22(17) . . ?
O12 Gd4 O8 94.48(16) . . ?
O12 Gd4 O14 126.36(15) . 2_756 ?
O9 Gd4 Gd2 98.52(13) . 2_756 ?
O9 Gd4 Gd2 147.95(13) . . ?
O9 Gd4 Gd1 95.10(12) . 2_756 ?
O9 Gd4 Gd1 146.79(13) . . ?
O9 Gd4 Gd3 91.59(13) . . ?
O9 Gd4 O15 114.80(17) . . ?
O9 Gd4 O3 164.73(16) . . ?
O9 Gd4 O8 74.47(17) . . ?
O9 Gd4 O14 75.72(16) . 2_756 ?
O8 Gd4 Gd2 103.46(12) . 2_756 ?
O8 Gd4 Gd2 133.82(13) . . ?
O8 Gd4 Gd1 88.96(11) . . ?
O8 Gd4 Gd1 162.57(13) . 2_756 ?
O8 Gd4 Gd3 132.13(12) . . ?
O8 Gd4 O15 76.54(15) . . ?
O8 Gd4 O3 94.51(16) . . ?
O8 Gd4 O14 123.67(17) . 2_756 ?
O14 Gd4 Gd2 37.45(10) 2_756 2_756 ?
O14 Gd4 Gd2 93.25(11) 2_756 . ?
O14 Gd4 Gd1 39.00(10) 2_756 2_756 ?
O14 Gd4 Gd1 90.90(10) 2_756 . ?
O14 Gd4 Gd3 95.06(10) 2_756 . ?
O14 Gd4 O3 119.52(14) 2_756 . ?
Gd4 Gd2 Gd4 90.573(10) . 2_756 ?
Gd4 Gd2 Gd1 63.478(9) . . ?
Gd4 Gd2 Gd1 56.854(9) 2_756 . ?
Gd4 Gd2 Gd1 59.453(9) . 2_756 ?
Gd1 Gd2 Gd4 64.657(9) 2_756 2_756 ?
Gd1 Gd2 Gd1 93.375(10) 2_756 . ?
Gd3 Gd2 Gd4 124.831(11) . 2_756 ?
Gd3 Gd2 Gd4 59.190(9) . . ?
Gd3 Gd2 Gd1 60.268(9) . 2_756 ?
Gd3 Gd2 Gd1 122.586(12) . . ?
O16 Gd2 Gd4 89.97(11) 2_756 2_756 ?
O16 Gd2 Gd4 32.79(11) 2_756 . ?
O16 Gd2 Gd1 90.08(11) 2_756 . ?
O16 Gd2 Gd1 33.47(11) 2_756 2_756 ?
O16 Gd2 Gd3 39.17(11) 2_756 . ?
O16 Gd2 O15 71.54(15) 2_756 2_756 ?
O16 Gd2 O3 72.54(15) 2_756 . ?
O16 Gd2 O13 76.59(16) 2_756 . ?
O16 Gd2 O5 131.01(16) 2_756 . ?
O16 Gd2 O4 148.99(16) 2_756 . ?
O16 Gd2 O14 112.42(15) 2_756 . ?
O15 Gd2 Gd4 36.66(10) 2_756 2_756 ?
O15 Gd2 Gd4 90.94(11) 2_756 . ?
O15 Gd2 Gd1 89.20(10) 2_756 . ?
O15 Gd2 Gd1 38.42(10) 2_756 2_756 ?
O15 Gd2 Gd3 94.40(9) 2_756 . ?
O15 Gd2 O3 117.28(15) 2_756 . ?
O15 Gd2 O14 73.96(14) 2_756 . ?
O3 Gd2 Gd4 39.87(10) . . ?
O3 Gd2 Gd4 95.17(10) . 2_756 ?
O3 Gd2 Gd1 41.81(10) . . ?
O3 Gd2 Gd1 96.83(10) . 2_756 ?
O3 Gd2 Gd3 88.33(10) . . ?
O13 Gd2 Gd4 89.09(12) . . ?
O13 Gd2 Gd4 155.25(11) . 2_756 ?
O13 Gd2 Gd1 142.05(11) . . ?
O13 Gd2 Gd1 94.23(11) . 2_756 ?
O13 Gd2 Gd3 37.58(11) . . ?
O13 Gd2 O15 118.60(14) . 2_756 ?
O13 Gd2 O3 100.32(15) . . ?
O13 Gd2 O5 92.55(17) . . ?
O13 Gd2 O4 85.66(16) . . ?
O13 Gd2 O14 167.03(15) . . ?
O5 Gd2 Gd4 162.21(12) . . ?
O5 Gd2 Gd4 80.58(12) . 2_756 ?
O5 Gd2 Gd1 121.75(12) . . ?
O5 Gd2 Gd1 102.76(12) . 2_756 ?
O5 Gd2 Gd3 113.86(11) . . ?
O5 Gd2 O15 72.74(17) . 2_756 ?
O5 Gd2 O3 155.67(15) . . ?
O5 Gd2 O4 74.22(17) . . ?
O5 Gd2 O14 88.17(15) . . ?
O4 Gd2 Gd4 114.71(12) . 2_756 ?
O4 Gd2 Gd4 123.56(12) . . ?
O4 Gd2 Gd1 88.55(12) . . ?
O4 Gd2 Gd1 176.97(12) . 2_756 ?
O4 Gd2 Gd3 120.45(12) . . ?
O4 Gd2 O15 139.39(15) . 2_756 ?
O4 Gd2 O3 86.17(16) . . ?
O4 Gd2 O14 82.07(16) . . ?
O14 Gd2 Gd4 94.16(11) . . ?
O14 Gd2 Gd4 37.45(10) . 2_756 ?
O14 Gd2 Gd1 33.80(10) . . ?
O14 Gd2 Gd1 98.24(11) . 2_756 ?
O14 Gd2 Gd3 151.25(11) . . ?
O14 Gd2 O3 74.74(14) . . ?
Gd4 Gd1 Gd2 59.771(9) 2_756 2_756 ?
Gd3 Gd1 Gd4 58.554(9) 2_756 2_756 ?
Gd3 Gd1 Gd2 57.994(9) 2_756 2_756 ?
O16 Gd1 Gd4 33.45(11) . 2_756 ?
O16 Gd1 Gd2 32.88(11) . 2_756 ?
O16 Gd1 Gd3 37.56(10) . 2_756 ?
O16 Gd1 O15 70.88(14) . . ?
O16 Gd1 O3 107.47(13) . . ?
O16 Gd1 O10 139.67(17) . . ?
O16 Gd1 O11 70.44(15) . . ?
O16 Gd1 O2 150.98(15) . . ?
O16 Gd1 N3 121.04(16) . . ?
O16 Gd1 O14 72.59(16) . . ?
O16 Gd1 O1 68.96(15) . . ?
O15 Gd1 Gd4 91.17(10) . 2_756 ?
O15 Gd1 Gd2 38.34(10) . 2_756 ?
O15 Gd1 Gd3 92.17(10) . 2_756 ?
O15 Gd1 O3 66.47(14) . . ?
O15 Gd1 O11 72.66(14) . . ?
O15 Gd1 O2 115.22(14) . . ?
O15 Gd1 N3 167.83(15) . . ?
O15 Gd1 O1 129.78(15) . . ?
O3 Gd1 Gd4 92.98(9) . 2_756 ?
O3 Gd1 Gd2 91.15(9) . 2_756 ?
O3 Gd1 Gd3 144.97(9) . 2_756 ?
O3 Gd1 N3 109.17(15) . . ?
O10 Gd1 Gd4 173.07(13) . 2_756 ?
O10 Gd1 Gd2 113.71(13) . 2_756 ?
O10 Gd1 Gd3 116.72(12) . 2_756 ?
O10 Gd1 O15 83.81(16) . . ?
O10 Gd1 O3 89.40(14) . . ?
O10 Gd1 O11 72.32(16) . . ?
O10 Gd1 O2 68.40(16) . . ?
O10 Gd1 N3 84.79(17) . . ?
O10 Gd1 O14 147.16(17) . . ?
O10 Gd1 O1 109.04(16) . . ?
O11 Gd1 Gd4 101.65(10) . 2_756 ?
O11 Gd1 Gd2 63.34(10) . 2_756 ?
O11 Gd1 Gd3 46.90(10) . 2_756 ?
O11 Gd1 O3 136.72(14) . . ?
O11 Gd1 O2 138.40(14) . . ?
O11 Gd1 N3 107.79(15) . . ?
O2 Gd1 Gd4 118.25(10) . 2_756 ?
O2 Gd1 Gd2 147.58(9) . 2_756 ?
O2 Gd1 Gd3 152.60(9) . 2_756 ?
O2 Gd1 O3 56.48(13) . . ?
O2 Gd1 N3 56.05(14) . . ?
N3 Gd1 Gd4 100.54(12) . 2_756 ?
N3 Gd1 Gd2 153.08(12) . 2_756 ?
N3 Gd1 Gd3 96.77(11) . 2_756 ?
O14 Gd1 Gd4 39.41(11) . 2_756 ?
O14 Gd1 Gd2 92.67(11) . 2_756 ?
O14 Gd1 Gd3 93.42(10) . 2_756 ?
O14 Gd1 O15 109.15(14) . . ?
O14 Gd1 O3 70.02(14) . . ?
O14 Gd1 O11 139.83(15) . . ?
O14 Gd1 O2 78.84(14) . . ?
O14 Gd1 N3 78.63(16) . . ?
O14 Gd1 O1 86.16(15) . . ?
O1 Gd1 Gd4 70.66(11) . 2_756 ?
O1 Gd1 Gd2 95.70(11) . 2_756 ?
O1 Gd1 Gd3 38.14(11) . 2_756 ?
O1 Gd1 O3 155.51(15) . . ?
O1 Gd1 O11 66.39(15) . . ?
O1 Gd1 O2 114.61(14) . . ?
O1 Gd1 N3 58.64(16) . . ?
Gd4 Gd3 Gd1 60.772(9) . 2_756 ?
Gd2 Gd3 Gd4 61.814(9) . . ?
Gd2 Gd3 Gd1 61.738(9) . 2_756 ?
O16 Gd3 Gd4 35.99(10) 2_756 . ?
O16 Gd3 Gd2 36.64(11) 2_756 . ?
O16 Gd3 Gd1 35.81(10) 2_756 2_756 ?
O16 Gd3 O7 138.34(15) 2_756 . ?
O16 Gd3 O11 64.95(13) 2_756 2_756 ?
O16 Gd3 N1 120.05(16) 2_756 2_756 ?
O13 Gd3 Gd4 91.50(11) . . ?
O13 Gd3 Gd2 37.60(11) . . ?
O13 Gd3 Gd1 95.65(11) . 2_756 ?
O13 Gd3 O16 74.09(15) . 2_756 ?
O13 Gd3 O12 94.88(16) . . ?
O13 Gd3 O7 98.79(17) . . ?
O13 Gd3 O11 78.14(14) . 2_756 ?
O13 Gd3 O6 85.24(16) . . ?
O13 Gd3 N1 162.38(16) . 2_756 ?
O13 Gd3 O1 134.70(15) . 2_756 ?
O12 Gd3 Gd4 38.02(11) . . ?
O12 Gd3 Gd2 84.24(10) . . ?
O12 Gd3 Gd1 98.15(11) . 2_756 ?
O12 Gd3 O16 72.11(14) . 2_756 ?
O12 Gd3 O7 149.16(15) . . ?
O12 Gd3 O11 136.81(14) . 2_756 ?
O12 Gd3 O6 81.72(16) . . ?
O12 Gd3 N1 81.00(16) . 2_756 ?
O12 Gd3 O1 97.19(17) . 2_756 ?
O7 Gd3 Gd4 165.53(13) . . ?
O7 Gd3 Gd2 122.54(12) . . ?
O7 Gd3 Gd1 107.79(12) . 2_756 ?
O7 Gd3 O11 73.40(14) . 2_756 ?
O7 Gd3 N1 77.64(17) . 2_756 ?
O11 Gd3 Gd4 99.05(9) 2_756 . ?
O11 Gd3 Gd2 64.21(9) 2_756 . ?
O11 Gd3 Gd1 41.79(10) 2_756 2_756 ?
O6 Gd3 Gd4 119.20(12) . . ?
O6 Gd3 Gd2 119.10(11) . . ?
O6 Gd3 Gd1 179.11(12) . 2_756 ?
O6 Gd3 O16 144.69(15) . 2_756 ?
O6 Gd3 O7 72.09(17) . . ?
O6 Gd3 O11 138.62(16) . 2_756 ?
O6 Gd3 N1 77.22(17) . 2_756 ?
N1 Gd3 Gd4 95.48(12) 2_756 . ?
N1 Gd3 Gd2 156.11(12) 2_756 . ?
N1 Gd3 Gd1 101.89(12) 2_756 2_756 ?
N1 Gd3 O11 116.50(15) 2_756 2_756 ?
O1 Gd3 Gd4 72.92(11) 2_756 . ?
O1 Gd3 Gd2 100.73(10) 2_756 . ?
O1 Gd3 Gd1 39.46(10) 2_756 2_756 ?
O1 Gd3 O16 68.60(15) 2_756 2_756 ?
O1 Gd3 O7 92.62(17) 2_756 . ?
O1 Gd3 O11 63.44(15) 2_756 2_756 ?
O1 Gd3 O6 139.67(16) 2_756 . ?
O1 Gd3 N1 62.92(16) 2_756 2_756 ?
Gd4 O16 Gd2 114.07(17) 2_756 2_756 ?
Gd4 O16 Gd1 112.14(19) 2_756 . ?
Gd4 O16 Gd3 105.14(16) 2_756 2_756 ?
Gd2 O16 Gd1 113.65(17) 2_756 . ?
Gd2 O16 Gd3 104.19(18) 2_756 2_756 ?
Gd1 O16 Gd3 106.63(16) . 2_756 ?
Gd4 O15 Gd2 106.30(15) . 2_756 ?
Gd4 O15 Gd1 116.13(19) . . ?
Gd2 O15 Gd1 103.24(15) 2_756 . ?
Gd4 O3 Gd1 104.31(16) . . ?
Gd2 O3 Gd4 100.33(15) . . ?
Gd2 O3 Gd1 101.49(14) . . ?
C12 O3 Gd4 109.8(4) . . ?
C12 O3 Gd2 118.0(4) . . ?
C12 O3 Gd1 120.4(3) . . ?
Gd3 O13 Gd2 104.82(18) . . ?
C35 O13 Gd2 127.8(4) . . ?
C35 O13 Gd3 127.3(4) . . ?
Gd3 O12 Gd4 104.30(16) . . ?
C33 O12 Gd4 121.3(4) . . ?
C33 O12 Gd3 130.6(4) . . ?
C26 O9 Gd4 135.3(5) . . ?
C16 O5 Gd2 134.9(5) . . ?
C21 O7 Gd3 137.2(5) . . ?
C24 O8 Gd4 134.0(5) . . ?
C29 O10 Gd1 136.7(5) . . ?
Gd1 O11 Gd3 91.31(14) . 2_756 ?
C31 O11 Gd1 130.2(4) . . ?
C31 O11 Gd3 137.8(4) . 2_756 ?
C8 O2 Gd1 125.1(4) . . ?
C11 O2 Gd1 124.3(4) . . ?
C11 O2 C8 106.7(5) . . ?
N2 N3 Gd1 119.9(4) . . ?
C7 N3 Gd1 125.9(4) . . ?
C7 N3 N2 113.8(6) . . ?
C14 O4 Gd2 135.1(5) . . ?
C19 O6 Gd3 138.4(5) . . ?
N2 C6 C5 118.4(6) . . ?
O1 C6 N2 125.3(6) . . ?
O1 C6 C5 116.3(6) . . ?
Gd4 O14 Gd2 105.10(15) 2_756 . ?
Gd1 O14 Gd4 101.59(17) . 2_756 ?
Gd1 O14 Gd2 112.05(17) . . ?
C6 N2 N3 108.3(5) . . ?
C1 N1 Gd3 127.8(5) . 2_756 ?
C5 N1 Gd3 115.7(4) . 2_756 ?
C5 N1 C1 116.5(6) . . ?
C8 C9 H9 126.8 . . ?
C8 C9 C10 106.4(6) . . ?
C10 C9 H9 126.8 . . ?
O5 C16 C15 123.4(7) . . ?
O5 C16 C17 115.2(7) . . ?
C15 C16 C17 121.4(7) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.8(7) . . ?
O13 C35 H35A 109.3 . . ?
O13 C35 H35B 109.3 . . ?
O13 C35 C36 111.6(6) . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.2(7) . . ?
C5 C4 H4 120.9 . . ?
O2 C8 C7 111.2(6) . . ?
C9 C8 O2 110.2(6) . . ?
C9 C8 C7 138.6(7) . . ?
O4 C14 C13 115.7(7) . . ?
O4 C14 C15 125.2(7) . . ?
C15 C14 C13 119.1(7) . . ?
O3 C12 H12A 109.2 . . ?
O3 C12 H12B 109.2 . . ?
O3 C12 C11 112.1(5) . . ?
H12A C12 H12B 107.9 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
O9 C26 C25 124.0(7) . . ?
O9 C26 C27 115.2(8) . . ?
C25 C26 C27 120.8(8) . . ?
N3 C7 C8 117.2(6) . . ?
N3 C7 H7 121.4 . . ?
C8 C7 H7 121.4 . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.5(7) . . ?
C2 C1 H1 118.3 . . ?
O2 C11 C12 112.4(5) . . ?
C10 C11 O2 109.2(6) . . ?
C10 C11 C12 138.3(6) . . ?
Gd3 O1 Gd1 102.41(16) 2_756 . ?
C6 O1 Gd1 127.2(4) . . ?
C6 O1 Gd3 129.8(4) . 2_756 ?
O11 C31 C30 123.7(7) . . ?
O11 C31 C32 117.2(6) . . ?
C30 C31 C32 119.1(7) . . ?
O10 C29 C30 124.1(6) . . ?
O10 C29 C28 116.8(7) . . ?
C30 C29 C28 119.1(7) . . ?
N1 C5 C6 115.1(6) . . ?
N1 C5 C4 123.8(6) . . ?
C4 C5 C6 121.1(6) . . ?
C31 C30 C29 125.7(7) . . ?
C31 C30 H30 117.1 . . ?
C29 C30 H30 117.1 . . ?
C3 C2 C1 119.3(7) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
O12 C33 H33A 109.1 . . ?
O12 C33 H33B 109.1 . . ?
O12 C33 C34 112.7(6) . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C9 C10 H10 126.3 . . ?
C11 C10 C9 107.5(6) . . ?
C11 C10 H10 126.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O7 C21 C20 123.7(7) . . ?
O7 C21 C22 115.9(7) . . ?
C20 C21 C22 120.3(7) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C16 C15 H15 117.3 . . ?
C14 C15 C16 125.5(7) . . ?
C14 C15 H15 117.3 . . ?
O6 C19 C20 123.3(7) . . ?
O6 C19 C18 116.8(7) . . ?
C20 C19 C18 120.0(7) . . ?
O8 C24 C25 125.0(7) . . ?
O8 C24 C23 115.9(8) . . ?
C25 C24 C23 119.2(8) . . ?
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 . . ?
C26 C25 H25 117.4 . . ?
C24 C25 C26 125.2(7) . . ?
C24 C25 H25 117.4 . . ?
C21 C20 C19 125.2(7) . . ?
C21 C20 H20 117.4 . . ?
C19 C20 H20 117.4 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
Gd4 O3 C12 C11 157.8(5) . . . . ?
Gd4 O12 C33 C34 120.0(6) . . . . ?
Gd4 O9 C26 C25 -18.1(13) . . . . ?
Gd4 O9 C26 C27 161.3(6) . . . . ?
Gd4 O8 C24 C25 -10.4(13) . . . . ?
Gd4 O8 C24 C23 168.7(6) . . . . ?
Gd2 O3 C12 C11 -88.2(6) . . . . ?
Gd2 O13 C35 C36 -89.3(6) . . . . ?
Gd2 O5 C16 C15 -13.6(11) . . . . ?
Gd2 O5 C16 C17 166.4(5) . . . . ?
Gd2 O4 C14 C13 179.3(5) . . . . ?
Gd2 O4 C14 C15 -0.4(12) . . . . ?
Gd1 O3 C12 C11 36.8(7) . . . . ?
Gd1 O10 C29 C30 12.9(10) . . . . ?
Gd1 O10 C29 C28 -168.5(5) . . . . ?
Gd1 O11 C31 C30 -22.4(9) . . . . ?
Gd1 O11 C31 C32 157.9(4) . . . . ?
Gd1 O2 C8 C9 -158.6(5) . . . . ?
Gd1 O2 C8 C7 21.9(8) . . . . ?
Gd1 O2 C11 C12 -22.1(8) . . . . ?
Gd1 O2 C11 C10 158.6(5) . . . . ?
Gd1 N3 N2 C6 -2.7(7) . . . . ?
Gd1 N3 C7 C8 -11.7(9) . . . . ?
Gd3 O13 C35 C36 94.9(6) . . . . ?
Gd3 O12 C33 C34 -85.7(7) . . . . ?
Gd3 O7 C21 C20 0.2(12) . . . . ?
Gd3 O7 C21 C22 -176.5(5) . . . . ?
Gd3 O11 C31 C30 170.0(4) 2_756 . . . ?
Gd3 O11 C31 C32 -9.6(9) 2_756 . . . ?
Gd3 O6 C19 C20 -3.6(12) . . . . ?
Gd3 O6 C19 C18 178.3(5) . . . . ?
Gd3 N1 C1 C2 -178.1(5) 2_756 . . . ?
Gd3 N1 C5 C6 -3.2(7) 2_756 . . . ?
Gd3 N1 C5 C4 177.6(5) 2_756 . . . ?
O3 C12 C11 O2 -9.4(8) . . . . ?
O3 C12 C11 C10 169.7(8) . . . . ?
O9 C26 C25 C24 5.6(15) . . . . ?
O5 C16 C15 C14 -0.5(13) . . . . ?
O7 C21 C20 C19 2.1(13) . . . . ?
O8 C24 C25 C26 8.3(15) . . . . ?
O10 C29 C30 C31 9.3(11) . . . . ?
O11 C31 C30 C29 -2.9(11) . . . . ?
O2 C8 C7 N3 -6.1(9) . . . . ?
O2 C11 C10 C9 0.2(8) . . . . ?
O4 C14 C15 C16 7.4(14) . . . . ?
O6 C19 C20 C21 -0.6(13) . . . . ?
N2 N3 C7 C8 175.1(6) . . . . ?
N2 C6 O1 Gd1 10.6(10) . . . . ?
N2 C6 O1 Gd3 -179.8(5) . . . 2_756 ?
N2 C6 C5 N1 -177.7(6) . . . . ?
N2 C6 C5 C4 1.5(10) . . . . ?
N1 C1 C2 C3 -0.2(12) . . . . ?
C9 C8 C7 N3 174.6(9) . . . . ?
C3 C4 C5 C6 -177.6(6) . . . . ?
C3 C4 C5 N1 1.6(11) . . . . ?
C4 C3 C2 C1 1.0(11) . . . . ?
C8 O2 C11 C12 179.3(6) . . . . ?
C8 O2 C11 C10 0.0(8) . . . . ?
C8 C9 C10 C11 -0.4(9) . . . . ?
C12 C11 C10 C9 -178.9(9) . . . . ?
C7 N3 N2 C6 171.0(6) . . . . ?
C1 N1 C5 C6 178.5(6) . . . . ?
C1 N1 C5 C4 -0.7(10) . . . . ?
C11 O2 C8 C9 -0.2(8) . . . . ?
C11 O2 C8 C7 -179.7(6) . . . . ?
O1 C6 N2 N3 -4.1(9) . . . . ?
O1 C6 C5 N1 2.1(9) . . . . ?
O1 C6 C5 C4 -178.6(6) . . . . ?
C5 C6 N2 N3 175.7(6) . . . . ?
C5 C6 O1 Gd1 -169.3(4) . . . . ?
C5 C6 O1 Gd3 0.3(9) . . . 2_756 ?
C5 N1 C1 C2 0.0(11) . . . . ?
C2 C3 C4 C5 -1.7(11) . . . . ?
C10 C9 C8 O2 0.3(8) . . . . ?
C10 C9 C8 C7 179.6(9) . . . . ?
C32 C31 C30 C29 176.8(6) . . . . ?
C13 C14 C15 C16 -172.3(8) . . . . ?
C28 C29 C30 C31 -169.2(7) . . . . ?
C18 C19 C20 C21 177.4(8) . . . . ?
C17 C16 C15 C14 179.5(8) . . . . ?
C22 C21 C20 C19 178.6(7) . . . . ?
C23 C24 C25 C26 -170.7(9) . . . . ?
C27 C26 C25 C24 -173.8(9) . . . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 2098272'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang'
;Taiyuan Normal University
China
;
_audit_update_record             
;
2022-07-27 deposited with the CCDC.	2022-08-17 downloaded from the CCDC.
;
_audit_creation_date             2022-07-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H98 Dy8 N6 O32'
_chemical_formula_sum            'C72 H98 Dy8 N6 O32'
_chemical_formula_weight         2859.56
_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 0.0033 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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9500(13)
_cell_length_b                   14.4583(14)
_cell_length_c                   14.5993(14)
_cell_angle_alpha                101.562(5)
_cell_angle_beta                 103.649(4)
_cell_angle_gamma                115.059(4)
_cell_volume                     2261.9(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5496
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.438
_shelx_estimated_absorpt_T_min   0.227
_exptl_absorpt_coefficient_mu    6.598
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1133 before and 0.0690 after correction.
The Ratio of minimum to maximum transmission is 0.6790.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.099
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0990
_diffrn_reflns_av_unetI/netI     0.0850
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30719
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.271
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5255
_reflns_number_total             7806
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.272
_refine_diff_density_min         -1.278
_refine_diff_density_rms         0.221
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7806
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+20.7178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0915
_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
 O16-H16
 0.82 with sigma of 0.02
 O15-H15
 0.82 with sigma of 0.02
 Dy4_$1-H16 \\sim H16-Dy2_$1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C27) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C36(H36A,H36B), C12(H12A,H12B)
4.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C7(H7), C30(H30), C3(H3), C1(H1), C10(H10), C2(H2), C4(H4), C15(H15A),
  C20(H20), C25(H25)
4.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C23(H23A,H23B,H23C), C28(H28A,H28B,H28C), C32(H32A,H32B,
 H32C), C17(H17A,H17B,H17C), C27(H27A,H27B,H27C), C13(H13A,H13B,H13C), C33(H33A,
 H33B,H33C), C22(H22A,H22B,H22C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy2 Dy 0.70621(5) 0.59698(5) 0.15902(4) 0.02662(14) Uani 1 1 d D . . . .
Dy1 Dy 0.59417(5) 0.37791(5) 0.25544(4) 0.02877(15) Uani 1 1 d . . . . .
Dy4 Dy 0.50544(5) 0.68653(5) 0.01222(4) 0.02758(15) Uani 1 1 d D . . . .
Dy3 Dy 0.38377(5) 0.46557(5) 0.13771(4) 0.02769(15) Uani 1 1 d . . . . .
O14 O 0.5400(6) 0.4414(6) 0.1254(5) 0.0234(17) Uani 1 1 d . . . . .
O15 O 0.5445(7) 0.6349(7) 0.1571(6) 0.0300(19) Uani 1 1 d D . . . .
O16 O 0.3241(7) 0.3410(7) -0.0234(5) 0.0283(18) Uani 1 1 d D . . . .
O13 O 0.5590(7) 0.2546(6) 0.1107(6) 0.0313(19) Uani 1 1 d . . . . .
O8 O 0.6802(7) 0.8538(7) 0.0993(6) 0.037(2) Uani 1 1 d . . . . .
O12 O 0.7703(7) 0.5124(6) 0.2558(5) 0.0334(19) Uani 1 1 d . . . . .
O4 O 0.4946(7) 0.2577(7) 0.3317(5) 0.038(2) Uani 1 1 d . . . . .
O7 O 0.9038(7) 0.7264(7) 0.1825(6) 0.036(2) Uani 1 1 d . . . . .
O11 O 0.1829(7) 0.3660(6) 0.1192(6) 0.0324(19) Uani 1 1 d . . . . .
O6 O 0.7778(7) 0.7260(7) 0.3138(6) 0.041(2) Uani 1 1 d . . . . .
O9 O 0.4478(7) 0.7896(6) 0.1079(6) 0.037(2) Uani 1 1 d . . . . .
O5 O 0.7276(7) 0.3256(6) 0.3324(5) 0.0326(19) Uani 1 1 d . . . . .
O3 O 0.3150(7) 0.5309(6) -0.0121(5) 0.0282(18) Uani 1 1 d . . . . .
O2 O 0.2759(7) 0.5889(6) 0.1479(5) 0.0320(19) Uani 1 1 d . . . . .
O1 O 0.5100(7) 0.4864(7) 0.2981(6) 0.038(2) Uani 1 1 d . . . . .
O10 O 0.3522(7) 0.2919(6) 0.1579(5) 0.0335(19) Uani 1 1 d . . . . .
N3 N 0.4029(10) 0.5950(9) 0.3115(7) 0.045(3) Uani 1 1 d . . . . .
C9 C 0.1628(10) 0.6519(9) 0.1985(9) 0.033(3) Uani 1 1 d . U . . .
H9 H 0.128594 0.679921 0.239746 0.039 Uiso 1 1 calc R . . . .
N1 N 0.6856(9) 0.5095(8) 0.4485(7) 0.034(2) Uani 1 1 d . . . . .
C24 C 0.7104(11) 0.9349(10) 0.1732(9) 0.034(3) Uani 1 1 d . . . . .
C31 C 0.1068(10) 0.2658(11) 0.0948(8) 0.036(3) Uani 1 1 d . . . . .
N2 N 0.4801(9) 0.6147(8) 0.4015(8) 0.043(3) Uani 1 1 d . . . . .
C34 C 0.8912(10) 0.5616(11) 0.3242(9) 0.041(3) Uani 1 1 d . . . . .
H34A H 0.889638 0.566670 0.392395 0.050 Uiso 1 1 calc R . . . .
H34B H 0.937405 0.636489 0.324208 0.050 Uiso 1 1 calc R . . . .
C6 C 0.5349(11) 0.5558(10) 0.3839(9) 0.031(3) Uani 1 1 d . . . . .
C16 C 0.7330(12) 0.2674(9) 0.3857(8) 0.035(3) Uani 1 1 d . . . . .
C7 C 0.3328(12) 0.6394(10) 0.3208(10) 0.041(3) Uani 1 1 d . . . . .
H7 H 0.335343 0.673900 0.384632 0.050 Uiso 1 1 calc R . . . .
C5 C 0.6297(10) 0.5666(10) 0.4696(8) 0.031(3) Uani 1 1 d . . . . .
C11 C 0.1953(10) 0.5843(10) 0.0647(9) 0.033(3) Uani 1 1 d . . . . .
C36 C 0.5692(10) 0.1610(9) 0.1020(9) 0.033(3) Uani 1 1 d . U . . .
H36A H 0.504006 0.102068 0.039932 0.039 Uiso 1 1 calc R . . . .
H36B H 0.557354 0.137350 0.159588 0.039 Uiso 1 1 calc R . . . .
C29 C 0.2553(11) 0.1985(10) 0.1220(8) 0.031(3) Uani 1 1 d . U . . .
C26 C 0.5031(12) 0.8820(11) 0.1763(10) 0.040(3) Uani 1 1 d . . . . .
C30 C 0.1354(10) 0.1825(10) 0.0900(8) 0.031(3) Uani 1 1 d . U . . .
H30 H 0.069476 0.109900 0.063367 0.037 Uiso 1 1 calc R . . . .
C3 C 0.7587(12) 0.6441(11) 0.6406(9) 0.046(3) Uani 1 1 d . . . . .
H3 H 0.783857 0.691186 0.706791 0.055 Uiso 1 1 calc R . . . .
C14 C 0.5169(12) 0.2020(11) 0.3840(8) 0.040(3) Uani 1 1 d . . . . .
C12 C 0.2076(11) 0.5429(10) -0.0283(9) 0.039(3) Uani 1 1 d . . . . .
H12A H 0.212297 0.593082 -0.066392 0.046 Uiso 1 1 calc R . . . .
H12B H 0.134095 0.471519 -0.069078 0.046 Uiso 1 1 calc R . . . .
C35 C 0.6914(10) 0.1801(11) 0.0991(9) 0.040(3) Uani 1 1 d . U . . .
H35A H 0.703510 0.203852 0.042295 0.060 Uiso 1 1 calc GR . . . .
H35B H 0.694486 0.112520 0.091449 0.060 Uiso 1 1 calc GR . . . .
H35C H 0.755928 0.236331 0.161643 0.060 Uiso 1 1 calc GR . . . .
C1 C 0.7758(11) 0.5197(10) 0.5233(9) 0.038(3) Uani 1 1 d . . . . .
H1 H 0.815290 0.479245 0.508889 0.046 Uiso 1 1 calc R . . . .
C10 C 0.1259(11) 0.6237(10) 0.0937(9) 0.041(3) Uani 1 1 d . . . . .
H10 H 0.063834 0.630893 0.051201 0.049 Uiso 1 1 calc R . . . .
C23 C 0.8444(12) 1.0167(11) 0.2215(10) 0.055(4) Uani 1 1 d . . . . .
H23A H 0.887165 0.986537 0.259449 0.082 Uiso 1 1 calc GR . . . .
H23B H 0.855833 1.083004 0.266972 0.082 Uiso 1 1 calc GR . . . .
H23C H 0.877557 1.033832 0.169534 0.082 Uiso 1 1 calc GR . . . .
C28 C 0.2705(11) 0.1002(10) 0.1159(9) 0.041(3) Uani 1 1 d . . . . .
H28A H 0.308027 0.090862 0.066388 0.061 Uiso 1 1 calc GR . . . .
H28B H 0.190239 0.035696 0.095728 0.061 Uiso 1 1 calc GR . . . .
H28C H 0.322990 0.109978 0.181676 0.061 Uiso 1 1 calc GR . . . .
C2 C 0.8154(13) 0.5865(10) 0.6216(9) 0.047(4) Uani 1 1 d . . . . .
H2 H 0.879855 0.591558 0.673471 0.057 Uiso 1 1 calc R . . . .
C32 C -0.0240(11) 0.2358(11) 0.0732(10) 0.052(4) Uani 1 1 d . U . . .
H32A H -0.029657 0.286286 0.124913 0.079 Uiso 1 1 calc GR . . . .
H32B H -0.070228 0.161652 0.072898 0.079 Uiso 1 1 calc GR . . . .
H32C H -0.057964 0.239616 0.007436 0.079 Uiso 1 1 calc GR . . . .
C4 C 0.6650(12) 0.6349(10) 0.5648(9) 0.041(3) Uani 1 1 d . . . . .
H4 H 0.625095 0.675227 0.578143 0.050 Uiso 1 1 calc R . . . .
C15 C 0.6326(11) 0.2075(10) 0.4137(8) 0.037(3) Uani 1 1 d . . . . .
H15A H 0.644399 0.167802 0.455894 0.045 Uiso 1 1 calc R . . . .
C19 C 0.8789(13) 0.8025(11) 0.3729(9) 0.046(3) Uani 1 1 d . U . . .
C17 C 0.8474(12) 0.2619(11) 0.4205(10) 0.052(4) Uani 1 1 d . . . . .
H17A H 0.862105 0.230369 0.362380 0.078 Uiso 1 1 calc GR . . . .
H17B H 0.838908 0.216527 0.462950 0.078 Uiso 1 1 calc GR . . . .
H17C H 0.916301 0.335264 0.459184 0.078 Uiso 1 1 calc GR . . . .
C27 C 0.4242(13) 0.9141(11) 0.2164(11) 0.060(4) Uani 1 1 d . U . . .
H27A H 0.360195 0.909642 0.161143 0.091 Uiso 1 1 calc GR . . . .
H27B H 0.473572 0.988793 0.263758 0.091 Uiso 1 1 calc GR . . . .
H27C H 0.386463 0.865160 0.250946 0.091 Uiso 1 1 calc GR . . . .
C8 C 0.2528(12) 0.6325(10) 0.2292(9) 0.040(3) Uani 1 1 d . . . . .
C20 C 0.9806(12) 0.8519(11) 0.3461(9) 0.047(3) Uani 1 1 d . U . . .
H20 H 1.051282 0.915139 0.394776 0.057 Uiso 1 1 calc R . . . .
C13 C 0.4224(12) 0.1389(11) 0.4215(10) 0.054(4) Uani 1 1 d . . . . .
H13A H 0.427351 0.187326 0.481905 0.081 Uiso 1 1 calc GR . . . .
H13B H 0.436218 0.081479 0.437562 0.081 Uiso 1 1 calc GR . . . .
H13C H 0.341239 0.106216 0.369737 0.081 Uiso 1 1 calc GR . . . .
C21 C 0.9843(12) 0.8135(11) 0.2514(11) 0.046(4) Uani 1 1 d . . . . .
C33 C 0.9558(12) 0.5022(12) 0.3009(10) 0.053(4) Uani 1 1 d . . . . .
H33A H 0.959741 0.498532 0.234094 0.079 Uiso 1 1 calc GR . . . .
H33B H 0.911741 0.428513 0.302175 0.079 Uiso 1 1 calc GR . . . .
H33C H 1.038928 0.540245 0.350879 0.079 Uiso 1 1 calc GR . . . .
C25 C 0.6278(13) 0.9492(11) 0.2121(10) 0.051(4) Uani 1 1 d . . . . .
H25 H 0.660963 1.011930 0.269362 0.062 Uiso 1 1 calc R . . . .
C22 C 1.0935(12) 0.8842(12) 0.2285(12) 0.068(5) Uani 1 1 d . . . . .
H22A H 1.124348 0.839598 0.198097 0.102 Uiso 1 1 calc GR . . . .
H22B H 1.157947 0.941161 0.290783 0.102 Uiso 1 1 calc GR . . . .
H22C H 1.068938 0.917729 0.181840 0.102 Uiso 1 1 calc GR . . . .
C18 C 0.8899(14) 0.8467(12) 0.4804(10) 0.075(5) Uani 1 1 d . . . . .
H18A H 0.830420 0.871666 0.481212 0.113 Uiso 1 1 calc GR . . . .
H18B H 0.972657 0.907697 0.519215 0.113 Uiso 1 1 calc GR . . . .
H18C H 0.873579 0.789343 0.510140 0.113 Uiso 1 1 calc GR . . . .
H15 H 0.561(10) 0.683(6) 0.208(5) 0.03(4) Uiso 1 1 d D . . . .
H16 H 0.268(3) 0.280(3) -0.042(6) 0.03(3) Uiso 1 1 d 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
Dy2 Dy1 3.6024(8) . ?
Dy2 Dy4 3.7900(8) . ?
Dy2 Dy4 3.7022(9) 2_665 ?
Dy2 Dy3 3.6840(8) . ?
Dy2 O14 2.212(7) . ?
Dy2 O15 2.374(8) . ?
Dy2 O16 2.349(7) 2_665 ?
Dy2 O12 2.276(7) . ?
Dy2 O7 2.332(8) . ?
Dy2 O6 2.303(8) . ?
Dy2 O3 2.407(7) 2_665 ?
Dy1 Dy4 3.5979(8) 2_665 ?
Dy1 Dy3 3.6841(8) . ?
Dy1 O14 2.357(6) . ?
Dy1 O13 2.281(8) . ?
Dy1 O12 2.284(7) . ?
Dy1 O4 2.341(7) . ?
Dy1 O5 2.313(7) . ?
Dy1 O1 2.326(8) . ?
Dy1 O10 2.697(7) . ?
Dy1 N1 2.707(9) . ?
Dy4 Dy3 3.7297(8) 2_665 ?
Dy4 Dy3 3.9358(8) . ?
Dy4 O14 2.198(7) 2_665 ?
Dy4 O15 2.394(7) . ?
Dy4 O16 2.379(8) 2_665 ?
Dy4 O13 2.268(7) 2_665 ?
Dy4 O8 2.316(8) . ?
Dy4 O9 2.308(8) . ?
Dy4 O3 2.416(7) . ?
Dy3 O14 2.235(7) . ?
Dy3 O15 2.353(8) . ?
Dy3 O16 2.375(8) . ?
Dy3 O11 2.292(7) . ?
Dy3 O3 2.662(7) . ?
Dy3 O2 2.694(7) . ?
Dy3 O1 2.396(7) . ?
Dy3 O10 2.458(7) . ?
Dy3 N3 2.722(11) . ?
O15 H15 0.82(2) . ?
O16 H16 0.81(2) . ?
O13 C36 1.398(12) . ?
O8 C24 1.264(14) . ?
O12 C34 1.410(12) . ?
O4 C14 1.286(13) . ?
O7 C21 1.253(15) . ?
O11 C31 1.271(13) . ?
O6 C19 1.240(14) . ?
O9 C26 1.270(14) . ?
O5 C16 1.267(12) . ?
O3 C12 1.445(13) . ?
O2 C11 1.371(12) . ?
O2 C8 1.387(13) . ?
O1 C6 1.308(13) . ?
O10 C29 1.282(13) . ?
N3 N2 1.340(13) . ?
N3 C7 1.331(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.406(15) . ?
C9 C8 1.310(16) . ?
N1 C5 1.347(14) . ?
N1 C1 1.329(14) . ?
C24 C23 1.502(16) . ?
C24 C25 1.391(17) . ?
C31 C30 1.396(16) . ?
C31 C32 1.492(15) . ?
N2 C6 1.344(15) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.476(17) . ?
C6 C5 1.459(15) . ?
C16 C15 1.431(16) . ?
C16 C17 1.489(16) . ?
C7 H7 0.9500 . ?
C7 C8 1.442(16) . ?
C5 C4 1.373(16) . ?
C11 C12 1.442(16) . ?
C11 C10 1.352(16) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.499(15) . ?
C29 C30 1.411(15) . ?
C29 C28 1.504(16) . ?
C26 C27 1.475(17) . ?
C26 C25 1.376(17) . ?
C30 H30 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.354(18) . ?
C3 C4 1.373(17) . ?
C14 C15 1.421(16) . ?
C14 C13 1.483(17) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C1 H1 0.9500 . ?
C1 C2 1.390(16) . ?
C10 H10 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C2 H2 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C4 H4 0.9500 . ?
C15 H15A 0.9500 . ?
C19 C20 1.400(18) . ?
C19 C18 1.519(17) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.402(18) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C21 C22 1.515(16) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C25 H25 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
Dy1 Dy2 Dy4 58.998(16) . 2_665 ?
Dy1 Dy2 Dy4 124.00(2) . . ?
Dy1 Dy2 Dy3 60.731(15) . . ?
Dy4 Dy2 Dy4 89.454(19) 2_665 . ?
Dy3 Dy2 Dy4 60.658(16) . 2_665 ?
Dy3 Dy2 Dy4 63.533(16) . . ?
O14 Dy2 Dy1 39.40(17) . . ?
O14 Dy2 Dy4 88.57(17) . . ?
O14 Dy2 Dy4 32.80(18) . 2_665 ?
O14 Dy2 Dy3 34.26(18) . . ?
O14 Dy2 O15 72.5(3) . . ?
O14 Dy2 O16 108.1(3) . 2_665 ?
O14 Dy2 O12 75.3(3) . . ?
O14 Dy2 O7 163.0(3) . . ?
O14 Dy2 O6 116.3(3) . . ?
O14 Dy2 O3 72.7(2) . 2_665 ?
O15 Dy2 Dy1 94.68(18) . . ?
O15 Dy2 Dy4 37.55(17) . . ?
O15 Dy2 Dy4 92.9(2) . 2_665 ?
O15 Dy2 Dy3 38.60(19) . . ?
O15 Dy2 O3 119.2(3) . 2_665 ?
O16 Dy2 Dy1 146.9(2) 2_665 . ?
O16 Dy2 Dy4 36.98(19) 2_665 . ?
O16 Dy2 Dy4 89.9(2) 2_665 2_665 ?
O16 Dy2 Dy3 95.67(19) 2_665 . ?
O16 Dy2 O15 74.4(3) 2_665 . ?
O16 Dy2 O3 71.2(3) 2_665 2_665 ?
O12 Dy2 Dy1 37.89(18) . . ?
O12 Dy2 Dy4 81.9(2) . 2_665 ?
O12 Dy2 Dy4 161.43(18) . . ?
O12 Dy2 Dy3 97.96(18) . . ?
O12 Dy2 O15 126.1(3) . . ?
O12 Dy2 O16 158.0(3) . 2_665 ?
O12 Dy2 O7 94.1(3) . . ?
O12 Dy2 O6 81.4(3) . . ?
O12 Dy2 O3 89.8(3) . 2_665 ?
O7 Dy2 Dy1 131.95(19) . . ?
O7 Dy2 Dy4 133.8(2) . 2_665 ?
O7 Dy2 Dy4 103.67(19) . . ?
O7 Dy2 Dy3 162.8(2) . . ?
O7 Dy2 O15 124.3(3) . . ?
O7 Dy2 O16 76.9(3) . 2_665 ?
O7 Dy2 O3 94.4(3) . 2_665 ?
O6 Dy2 Dy1 92.1(2) . . ?
O6 Dy2 Dy4 148.4(2) . 2_665 ?
O6 Dy2 Dy4 98.1(2) . . ?
O6 Dy2 Dy3 95.4(2) . . ?
O6 Dy2 O15 75.8(3) . . ?
O6 Dy2 O16 114.4(3) . 2_665 ?
O6 Dy2 O7 74.2(3) . . ?
O6 Dy2 O3 164.9(3) . 2_665 ?
O3 Dy2 Dy1 88.37(17) 2_665 . ?
O3 Dy2 Dy4 39.95(17) 2_665 2_665 ?
O3 Dy2 Dy4 94.14(17) 2_665 . ?
O3 Dy2 Dy3 97.97(17) 2_665 . ?
Dy2 Dy1 Dy3 60.729(16) . . ?
Dy4 Dy1 Dy2 61.884(16) 2_665 . ?
Dy4 Dy1 Dy3 61.606(16) 2_665 . ?
O14 Dy1 Dy2 36.55(16) . . ?
O14 Dy1 Dy4 36.30(17) . 2_665 ?
O14 Dy1 Dy3 35.53(17) . . ?
O14 Dy1 O10 64.3(2) . . ?
O14 Dy1 N1 119.4(3) . . ?
O13 Dy1 Dy2 91.50(18) . . ?
O13 Dy1 Dy4 37.61(18) . 2_665 ?
O13 Dy1 Dy3 95.60(18) . . ?
O13 Dy1 O14 73.8(2) . . ?
O13 Dy1 O12 95.0(3) . . ?
O13 Dy1 O4 99.0(3) . . ?
O13 Dy1 O5 85.6(3) . . ?
O13 Dy1 O1 134.6(3) . . ?
O13 Dy1 O10 77.8(2) . . ?
O13 Dy1 N1 163.5(3) . . ?
O12 Dy1 Dy2 37.73(18) . . ?
O12 Dy1 Dy4 84.29(18) . 2_665 ?
O12 Dy1 Dy3 97.80(18) . . ?
O12 Dy1 O14 72.4(2) . . ?
O12 Dy1 O4 149.4(3) . . ?
O12 Dy1 O5 82.0(3) . . ?
O12 Dy1 O1 96.8(3) . . ?
O12 Dy1 O10 136.4(2) . . ?
O12 Dy1 N1 80.9(3) . . ?
O4 Dy1 Dy2 165.2(2) . . ?
O4 Dy1 Dy4 122.54(19) . 2_665 ?
O4 Dy1 Dy3 107.60(19) . . ?
O4 Dy1 O14 137.7(2) . . ?
O4 Dy1 O10 73.4(2) . . ?
O4 Dy1 N1 78.0(3) . . ?
O5 Dy1 Dy2 119.17(18) . . ?
O5 Dy1 Dy4 119.47(18) . 2_665 ?
O5 Dy1 Dy3 178.83(19) . . ?
O5 Dy1 O14 145.1(2) . . ?
O5 Dy1 O4 72.3(3) . . ?
O5 Dy1 O1 139.5(3) . . ?
O5 Dy1 O10 138.8(2) . . ?
O5 Dy1 N1 78.0(3) . . ?
O1 Dy1 Dy2 72.79(18) . . ?
O1 Dy1 Dy4 100.55(18) . 2_665 ?
O1 Dy1 Dy3 39.40(18) . . ?
O1 Dy1 O14 68.5(2) . . ?
O1 Dy1 O4 92.4(3) . . ?
O1 Dy1 O10 63.7(3) . . ?
O1 Dy1 N1 61.9(3) . . ?
O10 Dy1 Dy2 98.95(15) . . ?
O10 Dy1 Dy4 63.78(15) . 2_665 ?
O10 Dy1 Dy3 41.85(16) . . ?
O10 Dy1 N1 116.1(3) . . ?
N1 Dy1 Dy2 94.73(19) . . ?
N1 Dy1 Dy4 155.2(2) . 2_665 ?
N1 Dy1 Dy3 100.8(2) . . ?
Dy2 Dy4 Dy2 90.546(19) 2_665 . ?
Dy2 Dy4 Dy3 63.288(16) 2_665 . ?
Dy2 Dy4 Dy3 56.922(15) . . ?
Dy2 Dy4 Dy3 59.430(16) 2_665 2_665 ?
Dy1 Dy4 Dy2 124.73(2) 2_665 . ?
Dy1 Dy4 Dy2 59.119(16) 2_665 2_665 ?
Dy1 Dy4 Dy3 122.33(2) 2_665 . ?
Dy1 Dy4 Dy3 60.334(16) 2_665 2_665 ?
Dy3 Dy4 Dy2 64.485(16) 2_665 . ?
Dy3 Dy4 Dy3 93.122(18) 2_665 . ?
O14 Dy4 Dy2 33.02(17) 2_665 2_665 ?
O14 Dy4 Dy2 89.48(17) 2_665 . ?
O14 Dy4 Dy1 39.41(17) 2_665 2_665 ?
O14 Dy4 Dy3 89.83(17) 2_665 . ?
O14 Dy4 Dy3 33.02(18) 2_665 2_665 ?
O14 Dy4 O15 111.6(3) 2_665 . ?
O14 Dy4 O16 70.9(3) 2_665 2_665 ?
O14 Dy4 O13 77.1(3) 2_665 2_665 ?
O14 Dy4 O8 130.3(3) 2_665 . ?
O14 Dy4 O9 149.6(3) 2_665 . ?
O14 Dy4 O3 72.7(2) 2_665 . ?
O15 Dy4 Dy2 93.7(2) . 2_665 ?
O15 Dy4 Dy2 37.19(19) . . ?
O15 Dy4 Dy1 150.7(2) . 2_665 ?
O15 Dy4 Dy3 97.6(2) . 2_665 ?
O15 Dy4 Dy3 33.66(19) . . ?
O15 Dy4 O3 74.4(3) . . ?
O16 Dy4 Dy2 36.45(16) 2_665 . ?
O16 Dy4 Dy2 90.7(2) 2_665 2_665 ?
O16 Dy4 Dy1 94.41(17) 2_665 2_665 ?
O16 Dy4 Dy3 38.27(19) 2_665 2_665 ?
O16 Dy4 Dy3 88.94(17) 2_665 . ?
O16 Dy4 O15 73.5(2) 2_665 . ?
O16 Dy4 O3 116.8(3) 2_665 . ?
O13 Dy4 Dy2 155.44(18) 2_665 . ?
O13 Dy4 Dy2 89.2(2) 2_665 2_665 ?
O13 Dy4 Dy1 37.8(2) 2_665 2_665 ?
O13 Dy4 Dy3 94.60(19) 2_665 2_665 ?
O13 Dy4 Dy3 141.83(19) 2_665 . ?
O13 Dy4 O15 167.2(3) 2_665 . ?
O13 Dy4 O16 119.0(2) 2_665 2_665 ?
O13 Dy4 O8 92.3(3) 2_665 . ?
O13 Dy4 O9 85.2(3) 2_665 . ?
O13 Dy4 O3 100.4(2) 2_665 . ?
O8 Dy4 Dy2 161.8(2) . 2_665 ?
O8 Dy4 Dy2 80.68(19) . . ?
O8 Dy4 Dy1 113.49(19) . 2_665 ?
O8 Dy4 Dy3 102.4(2) . 2_665 ?
O8 Dy4 Dy3 122.28(19) . . ?
O8 Dy4 O15 88.9(3) . . ?
O8 Dy4 O16 72.8(3) . 2_665 ?
O8 Dy4 O3 156.2(3) . . ?
O9 Dy4 Dy2 114.89(19) . . ?
O9 Dy4 Dy2 123.9(2) . 2_665 ?
O9 Dy4 Dy1 120.38(19) . 2_665 ?
O9 Dy4 Dy3 176.7(2) . 2_665 ?
O9 Dy4 Dy3 89.06(18) . . ?
O9 Dy4 O15 82.8(3) . . ?
O9 Dy4 O16 139.4(3) . 2_665 ?
O9 Dy4 O8 74.3(3) . . ?
O9 Dy4 O3 86.7(3) . . ?
O3 Dy4 Dy2 39.78(17) . 2_665 ?
O3 Dy4 Dy2 94.96(17) . . ?
O3 Dy4 Dy1 88.34(16) . 2_665 ?
O3 Dy4 Dy3 96.61(17) . 2_665 ?
O3 Dy4 Dy3 41.52(17) . . ?
Dy2 Dy3 Dy1 58.540(16) . . ?
Dy2 Dy3 Dy4 59.912(16) . 2_665 ?
Dy1 Dy3 Dy4 58.060(16) . 2_665 ?
O14 Dy3 Dy2 33.85(18) . . ?
O14 Dy3 Dy1 37.80(16) . . ?
O14 Dy3 Dy4 32.42(17) . 2_665 ?
O14 Dy3 O15 72.6(3) . . ?
O14 Dy3 O16 70.4(2) . . ?
O14 Dy3 O11 139.8(3) . . ?
O14 Dy3 O3 107.5(2) . . ?
O14 Dy3 O2 151.0(2) . . ?
O14 Dy3 O1 69.3(3) . . ?
O14 Dy3 O10 70.2(2) . . ?
O14 Dy3 N3 121.0(3) . . ?
O15 Dy3 Dy2 39.0(2) . . ?
O15 Dy3 Dy1 92.99(19) . . ?
O15 Dy3 Dy4 92.5(2) . 2_665 ?
O15 Dy3 O16 109.1(3) . . ?
O15 Dy3 O3 70.6(2) . . ?
O15 Dy3 O2 78.9(3) . . ?
O15 Dy3 O1 85.8(3) . . ?
O15 Dy3 O10 139.5(3) . . ?
O15 Dy3 N3 78.3(3) . . ?
O16 Dy3 Dy2 91.24(19) . . ?
O16 Dy3 Dy1 92.32(17) . . ?
O16 Dy3 Dy4 38.35(18) . 2_665 ?
O16 Dy3 O3 66.5(2) . . ?
O16 Dy3 O2 116.1(2) . . ?
O16 Dy3 O1 129.9(3) . . ?
O16 Dy3 O10 72.4(2) . . ?
O16 Dy3 N3 168.4(3) . . ?
O11 Dy3 Dy2 173.7(2) . . ?
O11 Dy3 Dy1 116.79(19) . . ?
O11 Dy3 Dy4 114.4(2) . 2_665 ?
O11 Dy3 O15 147.1(3) . . ?
O11 Dy3 O16 84.6(3) . . ?
O11 Dy3 O3 89.4(2) . . ?
O11 Dy3 O2 68.3(3) . . ?
O11 Dy3 O1 108.6(3) . . ?
O11 Dy3 O10 72.6(3) . . ?
O11 Dy3 N3 84.5(3) . . ?
O3 Dy3 Dy2 93.29(15) . . ?
O3 Dy3 Dy1 145.29(15) . . ?
O3 Dy3 Dy4 91.38(15) . 2_665 ?
O3 Dy3 O2 57.1(2) . . ?
O3 Dy3 N3 109.3(3) . . ?
O2 Dy3 Dy2 117.87(16) . . ?
O2 Dy3 Dy1 151.54(16) . . ?
O2 Dy3 Dy4 148.43(15) . 2_665 ?
O2 Dy3 N3 55.5(3) . . ?
O1 Dy3 Dy2 70.54(19) . . ?
O1 Dy3 Dy1 38.1(2) . . ?
O1 Dy3 Dy4 95.7(2) . 2_665 ?
O1 Dy3 O3 155.6(3) . . ?
O1 Dy3 O2 113.6(2) . . ?
O1 Dy3 O10 66.7(3) . . ?
O1 Dy3 N3 58.2(3) . . ?
O10 Dy3 Dy2 101.67(17) . . ?
O10 Dy3 Dy1 47.06(17) . . ?
O10 Dy3 Dy4 63.05(17) . 2_665 ?
O10 Dy3 O3 136.4(2) . . ?
O10 Dy3 O2 138.5(2) . . ?
O10 Dy3 N3 108.0(3) . . ?
N3 Dy3 Dy2 99.9(2) . . ?
N3 Dy3 Dy1 96.3(2) . . ?
N3 Dy3 Dy4 152.6(2) . 2_665 ?
Dy2 O14 Dy1 104.1(3) . . ?
Dy2 O14 Dy3 111.9(3) . . ?
Dy4 O14 Dy2 114.2(3) 2_665 . ?
Dy4 O14 Dy1 104.3(3) 2_665 . ?
Dy4 O14 Dy3 114.6(3) 2_665 . ?
Dy3 O14 Dy1 106.7(3) . . ?
Dy2 O15 Dy4 105.3(3) . . ?
Dy2 O15 H15 114(8) . . ?
Dy4 O15 H15 111(8) . . ?
Dy3 O15 Dy2 102.4(3) . . ?
Dy3 O15 Dy4 112.0(3) . . ?
Dy3 O15 H15 112(8) . . ?
Dy2 O16 Dy4 106.6(3) 2_665 2_665 ?
Dy2 O16 Dy3 116.3(3) 2_665 . ?
Dy2 O16 H16 105(5) 2_665 . ?
Dy4 O16 H16 103(4) 2_665 . ?
Dy3 O16 Dy4 103.4(3) . 2_665 ?
Dy3 O16 H16 121(8) . . ?
Dy4 O13 Dy1 104.5(3) 2_665 . ?
C36 O13 Dy1 126.4(6) . . ?
C36 O13 Dy4 129.0(7) . 2_665 ?
C24 O8 Dy4 134.5(8) . . ?
Dy2 O12 Dy1 104.4(3) . . ?
C34 O12 Dy2 122.5(7) . . ?
C34 O12 Dy1 129.6(6) . . ?
C14 O4 Dy1 138.5(8) . . ?
C21 O7 Dy2 133.7(8) . . ?
C31 O11 Dy3 135.7(8) . . ?
C19 O6 Dy2 135.8(9) . . ?
C26 O9 Dy4 135.5(8) . . ?
C16 O5 Dy1 139.9(8) . . ?
Dy2 O3 Dy4 100.3(2) 2_665 . ?
Dy2 O3 Dy3 104.5(3) 2_665 . ?
Dy4 O3 Dy3 101.5(3) . . ?
C12 O3 Dy2 110.8(6) . 2_665 ?
C12 O3 Dy4 117.8(6) . . ?
C12 O3 Dy3 119.5(6) . . ?
C11 O2 Dy3 122.4(7) . . ?
C11 O2 C8 106.0(9) . . ?
C8 O2 Dy3 127.6(7) . . ?
Dy1 O1 Dy3 102.5(3) . . ?
C6 O1 Dy1 131.3(7) . . ?
C6 O1 Dy3 125.4(7) . . ?
Dy3 O10 Dy1 91.1(2) . . ?
C29 O10 Dy1 138.3(7) . . ?
C29 O10 Dy3 130.2(7) . . ?
N2 N3 Dy3 122.9(9) . . ?
C7 N3 Dy3 126.0(8) . . ?
C7 N3 N2 110.9(11) . . ?
C10 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
C8 C9 C10 107.7(11) . . ?
C5 N1 Dy1 115.4(7) . . ?
C1 N1 Dy1 126.6(8) . . ?
C1 N1 C5 118.0(10) . . ?
O8 C24 C23 116.2(11) . . ?
O8 C24 C25 123.7(12) . . ?
C25 C24 C23 120.0(12) . . ?
O11 C31 C30 125.8(11) . . ?
O11 C31 C32 116.7(12) . . ?
C30 C31 C32 117.5(11) . . ?
N3 N2 C6 105.5(10) . . ?
O12 C34 H34A 108.9 . . ?
O12 C34 H34B 108.9 . . ?
O12 C34 C33 113.4(11) . . ?
H34A C34 H34B 107.7 . . ?
C33 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
O1 C6 N2 127.0(11) . . ?
O1 C6 C5 115.7(10) . . ?
N2 C6 C5 117.2(11) . . ?
O5 C16 C15 121.8(11) . . ?
O5 C16 C17 119.0(11) . . ?
C15 C16 C17 119.2(10) . . ?
N3 C7 H7 121.7 . . ?
N3 C7 C8 116.6(12) . . ?
C8 C7 H7 121.7 . . ?
N1 C5 C6 115.6(10) . . ?
N1 C5 C4 121.6(11) . . ?
C4 C5 C6 122.8(12) . . ?
O2 C11 C12 114.2(10) . . ?
C10 C11 O2 109.0(10) . . ?
C10 C11 C12 136.8(11) . . ?
O13 C36 H36A 109.3 . . ?
O13 C36 H36B 109.3 . . ?
O13 C36 C35 111.8(10) . . ?
H36A C36 H36B 107.9 . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
O10 C29 C30 124.1(11) . . ?
O10 C29 C28 117.8(10) . . ?
C30 C29 C28 118.1(11) . . ?
O9 C26 C27 115.4(12) . . ?
O9 C26 C25 123.5(12) . . ?
C25 C26 C27 121.1(13) . . ?
C31 C30 C29 124.6(11) . . ?
C31 C30 H30 117.7 . . ?
C29 C30 H30 117.7 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(13) . . ?
C4 C3 H3 119.8 . . ?
O4 C14 C15 121.7(12) . . ?
O4 C14 C13 118.3(11) . . ?
C15 C14 C13 119.8(11) . . ?
O3 C12 H12A 109.2 . . ?
O3 C12 H12B 109.2 . . ?
C11 C12 O3 112.2(9) . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.4(12) . . ?
C2 C1 H1 118.3 . . ?
C9 C10 H10 126.5 . . ?
C11 C10 C9 107.1(11) . . ?
C11 C10 H10 126.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C3 C2 C1 117.4(13) . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 121.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.2(12) . . ?
C3 C4 H4 120.4 . . ?
C16 C15 H15A 117.1 . . ?
C14 C15 C16 125.8(11) . . ?
C14 C15 H15A 117.1 . . ?
O6 C19 C20 124.3(12) . . ?
O6 C19 C18 117.0(12) . . ?
C20 C19 C18 118.7(12) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O2 C8 C7 110.1(11) . . ?
C9 C8 O2 110.2(10) . . ?
C9 C8 C7 139.7(12) . . ?
C19 C20 H20 118.1 . . ?
C19 C20 C21 123.8(12) . . ?
C21 C20 H20 118.1 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O7 C21 C20 126.0(12) . . ?
O7 C21 C22 116.4(13) . . ?
C20 C21 C22 117.6(13) . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C24 C25 H25 116.6 . . ?
C26 C25 C24 126.8(13) . . ?
C26 C25 H25 116.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy2 O12 C34 C33 -118.3(10) . . . . ?
Dy2 O7 C21 C20 9(2) . . . . ?
Dy2 O7 C21 C22 -169.3(9) . . . . ?
Dy2 O6 C19 C20 19(2) . . . . ?
Dy2 O6 C19 C18 -162.7(10) . . . . ?
Dy2 O3 C12 C11 158.4(8) 2_665 . . . ?
Dy1 O13 C36 C35 -95.8(10) . . . . ?
Dy1 O12 C34 C33 86.1(11) . . . . ?
Dy1 O4 C14 C15 2.5(19) . . . . ?
Dy1 O4 C14 C13 176.7(8) . . . . ?
Dy1 O5 C16 C15 1.2(18) . . . . ?
Dy1 O5 C16 C17 -178.4(8) . . . . ?
Dy1 O1 C6 N2 -179.5(8) . . . . ?
Dy1 O1 C6 C5 -1.8(15) . . . . ?
Dy1 O10 C29 C30 167.7(7) . . . . ?
Dy1 O10 C29 C28 -10.8(15) . . . . ?
Dy1 N1 C5 C6 -4.7(12) . . . . ?
Dy1 N1 C5 C4 178.7(9) . . . . ?
Dy1 N1 C1 C2 -177.8(9) . . . . ?
Dy4 O13 C36 C35 88.2(11) 2_665 . . . ?
Dy4 O8 C24 C23 165.6(8) . . . . ?
Dy4 O8 C24 C25 -12.5(18) . . . . ?
Dy4 O9 C26 C27 -179.8(8) . . . . ?
Dy4 O9 C26 C25 0.0(19) . . . . ?
Dy4 O3 C12 C11 -87.1(10) . . . . ?
Dy3 O11 C31 C30 14.1(17) . . . . ?
Dy3 O11 C31 C32 -168.3(8) . . . . ?
Dy3 O3 C12 C11 36.8(12) . . . . ?
Dy3 O2 C11 C12 -22.4(13) . . . . ?
Dy3 O2 C11 C10 159.2(8) . . . . ?
Dy3 O2 C8 C9 -156.5(8) . . . . ?
Dy3 O2 C8 C7 21.8(14) . . . . ?
Dy3 O1 C6 N2 12.2(16) . . . . ?
Dy3 O1 C6 C5 -170.1(7) . . . . ?
Dy3 O10 C29 C30 -22.6(15) . . . . ?
Dy3 O10 C29 C28 158.9(7) . . . . ?
Dy3 N3 N2 C6 -2.3(12) . . . . ?
Dy3 N3 C7 C8 -10.4(16) . . . . ?
O8 C24 C25 C26 -2(2) . . . . ?
O4 C14 C15 C16 -4.0(19) . . . . ?
O11 C31 C30 C29 7.1(18) . . . . ?
O6 C19 C20 C21 -7(2) . . . . ?
O9 C26 C25 C24 8(2) . . . . ?
O5 C16 C15 C14 2.4(19) . . . . ?
O2 C11 C12 O3 -9.0(14) . . . . ?
O2 C11 C10 C9 -1.2(13) . . . . ?
O1 C6 C5 N1 4.4(15) . . . . ?
O1 C6 C5 C4 -179.0(11) . . . . ?
O10 C29 C30 C31 -1.1(17) . . . . ?
N3 N2 C6 O1 -5.5(16) . . . . ?
N3 N2 C6 C5 176.8(9) . . . . ?
N3 C7 C8 O2 -6.3(16) . . . . ?
N3 C7 C8 C9 171.2(15) . . . . ?
N1 C5 C4 C3 -0.7(18) . . . . ?
N1 C1 C2 C3 -0.4(19) . . . . ?
N2 N3 C7 C8 174.7(10) . . . . ?
N2 C6 C5 N1 -177.7(10) . . . . ?
N2 C6 C5 C4 -1.1(17) . . . . ?
C6 C5 C4 C3 -177.1(11) . . . . ?
C7 N3 N2 C6 172.8(10) . . . . ?
C5 N1 C1 C2 -0.3(17) . . . . ?
C11 O2 C8 C9 1.0(13) . . . . ?
C11 O2 C8 C7 179.3(10) . . . . ?
C12 C11 C10 C9 -179.1(14) . . . . ?
C1 N1 C5 C6 177.5(10) . . . . ?
C1 N1 C5 C4 0.9(17) . . . . ?
C10 C9 C8 O2 -1.7(14) . . . . ?
C10 C9 C8 C7 -179.3(16) . . . . ?
C10 C11 C12 O3 168.9(13) . . . . ?
C23 C24 C25 C26 179.8(13) . . . . ?
C28 C29 C30 C31 177.4(10) . . . . ?
C2 C3 C4 C5 -0.1(19) . . . . ?
C32 C31 C30 C29 -170.5(10) . . . . ?
C4 C3 C2 C1 0.6(19) . . . . ?
C19 C20 C21 O7 -7(2) . . . . ?
C19 C20 C21 C22 171.5(13) . . . . ?
C17 C16 C15 C14 -178.0(12) . . . . ?
C27 C26 C25 C24 -171.8(13) . . . . ?
C8 O2 C11 C12 178.6(10) . . . . ?
C8 O2 C11 C10 0.2(13) . . . . ?
C8 C9 C10 C11 1.8(14) . . . . ?
C13 C14 C15 C16 -178.2(12) . . . . ?
C18 C19 C20 C21 175.2(13) . . . . ?

_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_3
_database_code_depnum_ccdc_archive 'CCDC 2098257'
loop_
_audit_author_name
_audit_author_address
'Wen-Min Wang'
;Taiyuan Normal University
China
;
_audit_update_record             
;
2022-07-27 deposited with the CCDC.	2022-08-17 downloaded from the CCDC.
;
_audit_creation_date             2022-07-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H96 Ho8 N6 O32'
_chemical_formula_sum            'C72 H96 Ho8 N6 O32'
_chemical_formula_weight         2876.98
_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'
Ho Ho -0.2175 4.6783 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9326(10)
_cell_length_b                   14.4547(10)
_cell_length_c                   14.5989(10)
_cell_angle_alpha                101.801(3)
_cell_angle_beta                 103.492(3)
_cell_angle_gamma                115.024(3)
_cell_volume                     2257.8(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8510
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.48
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.401
_shelx_estimated_absorpt_T_min   0.213
_exptl_absorpt_coefficient_mu    7.000
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1084 before and 0.0747 after correction.
The Ratio of minimum to maximum transmission is 0.7168.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.116
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1362
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            52556
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.277
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6310
_reflns_number_total             9176
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.208
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         9176
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0246P)²+3.9915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0875
_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. Rigid bond restraints
 C34, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C33, O12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C35, C36
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
C24 \\sim C23: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C33) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C33(H33A,H33B), C1(H1A,H1B), C30(H30A,H30B)
4.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C3(H3), C25(H25), C6(H6), C15(H15), C4(H4), C12(H12), C9(H9),
 C11(H11), C20(H20)
4.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C23(H23A,H23B,
 H23C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C18(H18A,H18B,H18C), C22(H22A,
 H22B,H22C), C17(H17A,H17B,H17C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.70484(4) 0.59669(3) 0.15826(3) 0.03847(10) Uani 1 1 d . . . . .
Ho3 Ho 0.38433(4) 0.46639(3) 0.13868(3) 0.03896(11) Uani 1 1 d . . . . .
Ho4 Ho 0.50501(4) 0.68537(3) 0.01190(3) 0.03899(11) Uani 1 1 d . . . . .
Ho2 Ho 0.59427(4) 0.37972(3) 0.25487(3) 0.04044(11) Uani 1 1 d . . . . .
O15 O 0.5420(5) 0.4432(4) 0.1277(4) 0.0369(13) Uani 1 1 d . . . . .
O16 O 0.3239(5) 0.3414(4) -0.0233(4) 0.0389(13) Uani 1 1 d . . . . .
O14 O 0.5440(5) 0.6365(5) 0.1568(4) 0.0397(13) Uani 1 1 d . . . . .
O8 O 0.1823(5) 0.3670(5) 0.1183(4) 0.0442(14) Uani 1 1 d . . . . .
O13 O 0.4411(5) 0.7432(5) -0.1107(4) 0.0413(14) Uani 1 1 d . . . . .
O12 O 0.7698(6) 0.5131(5) 0.2548(4) 0.0454(14) Uani 1 1 d . U . . .
O5 O 0.9021(6) 0.7266(5) 0.1817(4) 0.0504(16) Uani 1 1 d . . . . .
O10 O 0.4939(6) 0.2601(5) 0.3309(4) 0.0480(15) Uani 1 1 d . . . . .
O9 O 0.3519(6) 0.2926(5) 0.1581(4) 0.0441(14) Uani 1 1 d . . . . .
O4 O 0.7746(6) 0.7248(5) 0.3139(4) 0.0488(15) Uani 1 1 d . . . . .
O1 O 0.3156(5) 0.5324(4) -0.0130(4) 0.0392(13) Uani 1 1 d . . . . .
O2 O 0.2742(6) 0.5882(5) 0.1456(4) 0.0439(14) Uani 1 1 d . . . . .
O7 O 0.6788(6) 0.8522(5) 0.0981(5) 0.0495(15) Uani 1 1 d . . . . .
O6 O 0.4455(6) 0.7876(5) 0.1071(5) 0.0482(15) Uani 1 1 d . . . . .
N1 N 0.4005(7) 0.5944(6) 0.3100(5) 0.0438(18) Uani 1 1 d . . . . .
O11 O 0.7271(6) 0.3255(5) 0.3304(4) 0.0500(16) Uani 1 1 d . . . . .
N3 N 0.6875(7) 0.5072(6) 0.4465(5) 0.0463(18) Uani 1 1 d . . . . .
C24 C 0.1058(8) 0.2663(8) 0.0934(7) 0.047(2) Uani 1 1 d . U . . .
N2 N 0.4832(7) 0.6137(6) 0.4010(5) 0.0459(18) Uani 1 1 d . . . . .
C10 C 0.7623(9) 0.6441(8) 0.6421(7) 0.051(2) Uani 1 1 d . . . . .
H10 H 0.789334 0.691837 0.708554 0.062 Uiso 1 1 calc R . . . .
O3 O 0.5100(5) 0.4879(5) 0.2986(4) 0.0433(14) Uani 1 1 d . . . . .
C3 C 0.1239(9) 0.6228(8) 0.0915(7) 0.049(2) Uani 1 1 d . . . . .
H3 H 0.061580 0.629681 0.049071 0.059 Uiso 1 1 calc R . . . .
C7 C 0.5372(9) 0.5550(8) 0.3857(6) 0.045(2) Uani 1 1 d . . . . .
C5 C 0.2517(9) 0.6299(7) 0.2278(6) 0.044(2) Uani 1 1 d . . . . .
C25 C 0.1367(9) 0.1848(8) 0.0888(7) 0.046(2) Uani 1 1 d . . . . .
H25 H 0.070875 0.112025 0.059955 0.056 Uiso 1 1 calc R . . . .
C6 C 0.3315(9) 0.6369(8) 0.3188(7) 0.050(2) Uani 1 1 d . . . . .
H6 H 0.333614 0.671159 0.382634 0.059 Uiso 1 1 calc R . . . .
C8 C 0.6342(9) 0.5673(7) 0.4709(6) 0.044(2) Uani 1 1 d . . . . .
C15 C 0.9785(10) 0.8515(9) 0.3445(8) 0.062(3) Uani 1 1 d . . . . .
H15 H 1.049508 0.914354 0.393533 0.074 Uiso 1 1 calc R . . . .
C35 C 0.4346(9) 0.8401(8) -0.0988(7) 0.050(2) Uani 1 1 d . U . . .
H35A H 0.449601 0.866520 -0.154438 0.060 Uiso 1 1 calc R . . . .
H35B H 0.498641 0.896971 -0.034985 0.060 Uiso 1 1 calc R . . . .
C26 C 0.2548(9) 0.1985(7) 0.1224(6) 0.044(2) Uani 1 1 d . . . . .
C21 C 0.7109(9) 0.9346(8) 0.1732(7) 0.049(2) Uani 1 1 d . . . . .
C19 C 0.5004(10) 0.8789(8) 0.1746(7) 0.049(2) Uani 1 1 d . . . . .
C4 C 0.1624(9) 0.6527(8) 0.2000(7) 0.048(2) Uani 1 1 d . . . . .
H4 H 0.130261 0.682396 0.242325 0.058 Uiso 1 1 calc R . . . .
C36 C 0.3094(9) 0.8194(9) -0.0983(7) 0.056(3) Uani 1 1 d . U . . .
H36A H 0.246270 0.763682 -0.161870 0.084 Uiso 1 1 calc GR . . . .
H36B H 0.305822 0.886836 -0.090066 0.084 Uiso 1 1 calc GR . . . .
H36C H 0.295246 0.794165 -0.042636 0.084 Uiso 1 1 calc GR . . . .
C27 C 0.2718(9) 0.1016(7) 0.1169(7) 0.051(2) Uani 1 1 d . . . . .
H27A H 0.309448 0.092382 0.067272 0.077 Uiso 1 1 calc GR . . . .
H27B H 0.192107 0.036537 0.097141 0.077 Uiso 1 1 calc GR . . . .
H27C H 0.324960 0.112494 0.182790 0.077 Uiso 1 1 calc GR . . . .
C12 C 0.7789(9) 0.5187(8) 0.5211(6) 0.051(2) Uani 1 1 d . . . . .
H12 H 0.819958 0.479778 0.506021 0.061 Uiso 1 1 calc R . . . .
C2 C 0.1928(8) 0.5837(8) 0.0625(7) 0.044(2) Uani 1 1 d . . . . .
C33 C 0.8908(8) 0.5623(8) 0.3236(7) 0.051(2) Uani 1 1 d . U . . .
H33A H 0.888352 0.567295 0.391639 0.061 Uiso 1 1 calc R . . . .
H33B H 0.936885 0.637356 0.324063 0.061 Uiso 1 1 calc R . . . .
C1 C 0.2079(9) 0.5429(8) -0.0309(7) 0.051(2) Uani 1 1 d . U . . .
H1A H 0.135241 0.471184 -0.072647 0.061 Uiso 1 1 calc R . . . .
H1B H 0.213124 0.593362 -0.068668 0.061 Uiso 1 1 calc R . . . .
C9 C 0.6668(10) 0.6341(8) 0.5667(7) 0.051(2) Uani 1 1 d . . . . .
H9 H 0.624667 0.672356 0.580567 0.061 Uiso 1 1 calc R . . . .
C11 C 0.8178(10) 0.5844(8) 0.6201(7) 0.058(3) Uani 1 1 d . . . . .
H11 H 0.881465 0.587827 0.671346 0.069 Uiso 1 1 calc R . . . .
C14 C 0.8770(11) 0.8035(8) 0.3715(8) 0.060(3) Uani 1 1 d . . . . .
C29 C 0.5166(10) 0.2056(9) 0.3832(7) 0.054(3) Uani 1 1 d . . . . .
C31 C 0.7307(10) 0.2678(7) 0.3849(7) 0.049(2) Uani 1 1 d . . . . .
C16 C 0.9830(9) 0.8134(9) 0.2504(8) 0.056(3) Uani 1 1 d . . . . .
C30 C 0.6315(9) 0.2096(8) 0.4116(6) 0.050(2) Uani 1 1 d . . . . .
H30A H 0.663268 0.234940 0.485837 0.060 Uiso 1 1 calc R . . . .
H30B H 0.613009 0.133052 0.388785 0.060 Uiso 1 1 calc R . . . .
C20 C 0.6260(10) 0.9498(8) 0.2110(8) 0.058(3) Uani 1 1 d . . . . .
H20 H 0.657544 1.014203 0.266252 0.070 Uiso 1 1 calc R . . . .
C34 C 0.9574(10) 0.5044(9) 0.3019(8) 0.066(3) Uani 1 1 d . U . . .
H34A H 0.957614 0.496334 0.233654 0.098 Uiso 1 1 calc GR . . . .
H34B H 0.917044 0.432367 0.307681 0.098 Uiso 1 1 calc GR . . . .
H34C H 1.041823 0.545995 0.349947 0.098 Uiso 1 1 calc GR . . . .
C23 C -0.0261(9) 0.2350(9) 0.0714(8) 0.061(3) Uani 1 1 d . U . . .
H23A H -0.031529 0.292787 0.115034 0.091 Uiso 1 1 calc GR . . . .
H23B H -0.068415 0.167135 0.083833 0.091 Uiso 1 1 calc GR . . . .
H23C H -0.064409 0.224807 0.001097 0.091 Uiso 1 1 calc GR . . . .
C28 C 0.4202(10) 0.1413(8) 0.4200(8) 0.061(3) Uani 1 1 d . . . . .
H28A H 0.421105 0.190127 0.478056 0.092 Uiso 1 1 calc GR . . . .
H28B H 0.436714 0.086557 0.439695 0.092 Uiso 1 1 calc GR . . . .
H28C H 0.339798 0.105031 0.366417 0.092 Uiso 1 1 calc GR . . . .
C32 C 0.8457(10) 0.2622(9) 0.4171(8) 0.063(3) Uani 1 1 d . . . . .
H32A H 0.865343 0.240862 0.358206 0.094 Uiso 1 1 calc GR . . . .
H32B H 0.834305 0.208487 0.450814 0.094 Uiso 1 1 calc GR . . . .
H32C H 0.912816 0.333703 0.463545 0.094 Uiso 1 1 calc GR . . . .
C18 C 0.4220(11) 0.9150(9) 0.2156(9) 0.068(3) Uani 1 1 d . . . . .
H18A H 0.347378 0.894187 0.160601 0.102 Uiso 1 1 calc GR . . . .
H18B H 0.467436 0.994210 0.248554 0.102 Uiso 1 1 calc GR . . . .
H18C H 0.400152 0.880256 0.264398 0.102 Uiso 1 1 calc GR . . . .
C22 C 0.8430(9) 1.0155(8) 0.2190(8) 0.064(3) Uani 1 1 d . . . . .
H22A H 0.886721 0.986128 0.257074 0.096 Uiso 1 1 calc GR . . . .
H22B H 0.855010 1.082448 0.264235 0.096 Uiso 1 1 calc GR . . . .
H22C H 0.874882 1.031444 0.166128 0.096 Uiso 1 1 calc GR . . . .
C17 C 1.0921(10) 0.8838(9) 0.2266(9) 0.078(3) Uani 1 1 d . . . . .
H17A H 1.122394 0.838697 0.195622 0.117 Uiso 1 1 calc GR . . . .
H17B H 1.157105 0.940799 0.288714 0.117 Uiso 1 1 calc GR . . . .
H17C H 1.067260 0.917205 0.180195 0.117 Uiso 1 1 calc GR . . . .
C13 C 0.8866(13) 0.8451(10) 0.4798(8) 0.092(4) Uani 1 1 d . . . . .
H13A H 0.832303 0.875749 0.482119 0.137 Uiso 1 1 calc GR . . . .
H13B H 0.971190 0.901380 0.521055 0.137 Uiso 1 1 calc GR . . . .
H13C H 0.862582 0.784722 0.505680 0.137 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ho1 Ho3 3.6650(6) . ?
Ho1 Ho4 3.7727(6) . ?
Ho1 Ho4 3.6755(7) 2_665 ?
Ho1 Ho2 3.5813(6) . ?
Ho1 O15 2.182(6) . ?
Ho1 O16 2.341(5) 2_665 ?
Ho1 O14 2.377(5) . ?
Ho1 O12 2.269(5) . ?
Ho1 O5 2.330(6) . ?
Ho1 O4 2.306(6) . ?
Ho1 O1 2.397(5) 2_665 ?
Ho3 Ho4 3.7207(6) 2_665 ?
Ho3 Ho2 3.6629(6) . ?
Ho3 O15 2.237(5) . ?
Ho3 O16 2.380(5) . ?
Ho3 O14 2.359(6) . ?
Ho3 O8 2.295(6) . ?
Ho3 O9 2.454(6) . ?
Ho3 O1 2.696(5) . ?
Ho3 O2 2.693(6) . ?
Ho3 N1 2.695(7) . ?
Ho3 O3 2.387(6) . ?
Ho4 Ho2 3.5843(6) 2_665 ?
Ho4 O15 2.212(5) 2_665 ?
Ho4 O16 2.377(5) 2_665 ?
Ho4 O14 2.376(5) . ?
Ho4 O13 2.257(5) . ?
Ho4 O1 2.387(6) . ?
Ho4 O7 2.303(6) . ?
Ho4 O6 2.309(6) . ?
Ho2 O15 2.321(5) . ?
Ho2 O13 2.264(6) 2_665 ?
Ho2 O12 2.274(6) . ?
Ho2 O10 2.339(5) . ?
Ho2 O9 2.697(6) . ?
Ho2 O11 2.322(6) . ?
Ho2 N3 2.667(7) . ?
Ho2 O3 2.323(6) . ?
O8 C24 1.276(11) . ?
O13 C35 1.417(10) . ?
O12 C33 1.413(10) . ?
O5 C16 1.248(12) . ?
O10 C29 1.275(10) . ?
O9 C26 1.288(10) . ?
O4 C14 1.252(12) . ?
O1 C1 1.435(10) . ?
O2 C5 1.379(9) . ?
O2 C2 1.378(10) . ?
O7 C21 1.276(10) . ?
O6 C19 1.251(11) . ?
N1 N2 1.386(10) . ?
N1 C6 1.294(11) . ?
O11 C31 1.271(9) . ?
N3 C8 1.360(11) . ?
N3 C12 1.332(11) . ?
C24 C25 1.390(12) . ?
C24 C23 1.499(12) . ?
N2 C7 1.324(11) . ?
C10 H10 0.9500 . ?
C10 C9 1.382(13) . ?
C10 C11 1.371(13) . ?
O3 C7 1.296(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.454(12) . ?
C3 C2 1.340(11) . ?
C7 C8 1.465(12) . ?
C5 C6 1.435(12) . ?
C5 C4 1.328(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.402(12) . ?
C6 H6 0.9500 . ?
C8 C9 1.377(12) . ?
C15 H15 0.9500 . ?
C15 C14 1.393(14) . ?
C15 C16 1.396(14) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.520(12) . ?
C26 C27 1.496(12) . ?
C21 C20 1.411(12) . ?
C21 C22 1.481(14) . ?
C19 C20 1.393(14) . ?
C19 C18 1.504(13) . ?
C4 H4 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C11 1.392(13) . ?
C2 C1 1.462(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.474(13) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C9 H9 0.9500 . ?
C11 H11 0.9500 . ?
C14 C13 1.527(14) . ?
C29 C30 1.419(13) . ?
C29 C28 1.498(13) . ?
C31 C30 1.400(13) . ?
C31 C32 1.494(13) . ?
C16 C17 1.518(13) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C20 H20 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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
Ho3 Ho1 Ho4 63.774(12) . . ?
Ho3 Ho1 Ho4 60.911(12) . 2_665 ?
Ho4 Ho1 Ho4 89.466(14) 2_665 . ?
Ho2 Ho1 Ho3 60.713(11) . . ?
Ho2 Ho1 Ho4 59.181(12) . 2_665 ?
Ho2 Ho1 Ho4 124.199(15) . . ?
O15 Ho1 Ho3 34.44(14) . . ?
O15 Ho1 Ho4 89.30(14) . . ?
O15 Ho1 Ho4 33.48(13) . 2_665 ?
O15 Ho1 Ho2 38.67(13) . . ?
O15 Ho1 O16 109.35(19) . 2_665 ?
O15 Ho1 O14 73.30(19) . . ?
O15 Ho1 O12 74.8(2) . . ?
O15 Ho1 O5 163.1(2) . . ?
O15 Ho1 O4 114.9(2) . . ?
O15 Ho1 O1 72.99(19) . 2_665 ?
O16 Ho1 Ho3 96.32(14) 2_665 . ?
O16 Ho1 Ho4 37.24(13) 2_665 . ?
O16 Ho1 Ho4 90.07(14) 2_665 2_665 ?
O16 Ho1 Ho2 147.38(14) 2_665 . ?
O16 Ho1 O14 74.53(17) 2_665 . ?
O16 Ho1 O1 71.90(18) 2_665 2_665 ?
O14 Ho1 Ho3 39.12(13) . . ?
O14 Ho1 Ho4 37.45(11) . . ?
O14 Ho1 Ho4 93.41(14) . 2_665 ?
O14 Ho1 Ho2 95.21(12) . . ?
O14 Ho1 O1 119.9(2) . 2_665 ?
O12 Ho1 Ho3 98.07(15) . . ?
O12 Ho1 Ho4 82.10(16) . 2_665 ?
O12 Ho1 Ho4 161.79(15) . . ?
O12 Ho1 Ho2 38.02(15) . . ?
O12 Ho1 O16 157.61(19) . 2_665 ?
O12 Ho1 O14 126.65(18) . . ?
O12 Ho1 O5 94.0(2) . . ?
O12 Ho1 O4 81.1(2) . . ?
O12 Ho1 O1 89.08(19) . 2_665 ?
O5 Ho1 Ho3 162.45(16) . . ?
O5 Ho1 Ho4 133.92(16) . 2_665 ?
O5 Ho1 Ho4 103.42(15) . . ?
O5 Ho1 Ho2 131.97(14) . . ?
O5 Ho1 O16 76.4(2) . 2_665 ?
O5 Ho1 O14 123.5(2) . . ?
O5 Ho1 O1 94.6(2) . 2_665 ?
O4 Ho1 Ho3 94.55(16) . . ?
O4 Ho1 Ho4 147.72(15) . 2_665 ?
O4 Ho1 Ho4 98.22(15) . . ?
O4 Ho1 Ho2 91.33(14) . . ?
O4 Ho1 O16 114.8(2) . 2_665 ?
O4 Ho1 O14 75.2(2) . . ?
O4 Ho1 O5 74.7(2) . . ?
O4 Ho1 O1 164.8(2) . 2_665 ?
O1 Ho1 Ho3 98.25(14) 2_665 . ?
O1 Ho1 Ho4 39.70(13) 2_665 2_665 ?
O1 Ho1 Ho4 94.71(13) 2_665 . ?
O1 Ho1 Ho2 87.89(12) 2_665 . ?
Ho1 Ho3 Ho4 59.684(12) . 2_665 ?
Ho2 Ho3 Ho1 58.514(12) . . ?
Ho2 Ho3 Ho4 58.077(11) . 2_665 ?
O15 Ho3 Ho1 33.48(14) . . ?
O15 Ho3 Ho4 33.03(14) . 2_665 ?
O15 Ho3 Ho2 37.30(12) . . ?
O15 Ho3 O16 71.22(19) . . ?
O15 Ho3 O14 72.71(19) . . ?
O15 Ho3 O8 140.4(2) . . ?
O15 Ho3 O9 70.48(19) . . ?
O15 Ho3 O1 107.61(16) . . ?
O15 Ho3 O2 150.94(18) . . ?
O15 Ho3 N1 121.1(2) . . ?
O15 Ho3 O3 68.96(18) . . ?
O16 Ho3 Ho1 91.13(13) . . ?
O16 Ho3 Ho4 38.52(13) . 2_665 ?
O16 Ho3 Ho2 92.51(13) . . ?
O16 Ho3 O9 72.53(17) . . ?
O16 Ho3 O1 66.14(17) . . ?
O16 Ho3 O2 114.83(18) . . ?
O16 Ho3 N1 167.5(2) . . ?
O16 Ho3 O3 130.31(19) . . ?
O14 Ho3 Ho1 39.49(13) . . ?
O14 Ho3 Ho4 92.59(13) . 2_665 ?
O14 Ho3 Ho2 93.47(13) . . ?
O14 Ho3 O16 108.87(18) . . ?
O14 Ho3 O9 140.30(19) . . ?
O14 Ho3 O1 69.78(18) . . ?
O14 Ho3 O2 78.64(18) . . ?
O14 Ho3 N1 78.8(2) . . ?
O14 Ho3 O3 86.31(19) . . ?
O8 Ho3 Ho1 173.70(15) . . ?
O8 Ho3 Ho4 114.25(15) . 2_665 ?
O8 Ho3 Ho2 117.54(14) . . ?
O8 Ho3 O16 84.0(2) . . ?
O8 Ho3 O14 146.31(19) . . ?
O8 Ho3 O9 72.8(2) . . ?
O8 Ho3 O1 88.89(18) . . ?
O8 Ho3 O2 67.76(19) . . ?
O8 Ho3 N1 84.3(2) . . ?
O8 Ho3 O3 109.36(19) . . ?
O9 Ho3 Ho1 101.92(14) . . ?
O9 Ho3 Ho4 63.28(12) . 2_665 ?
O9 Ho3 Ho2 47.41(14) . . ?
O9 Ho3 O1 136.24(18) . . ?
O9 Ho3 O2 138.42(18) . . ?
O9 Ho3 N1 108.21(18) . . ?
O1 Ho3 Ho1 92.83(12) . . ?
O1 Ho3 Ho4 91.02(11) . 2_665 ?
O1 Ho3 Ho2 144.86(11) . . ?
O2 Ho3 Ho1 118.13(13) . . ?
O2 Ho3 Ho4 147.34(11) . 2_665 ?
O2 Ho3 Ho2 152.66(12) . . ?
O2 Ho3 O1 56.38(15) . . ?
O2 Ho3 N1 55.99(19) . . ?
N1 Ho3 Ho1 100.79(16) . . ?
N1 Ho3 Ho4 153.33(16) . 2_665 ?
N1 Ho3 Ho2 96.93(15) . . ?
N1 Ho3 O1 109.07(18) . . ?
O3 Ho3 Ho1 70.87(13) . . ?
O3 Ho3 Ho4 96.00(13) . 2_665 ?
O3 Ho3 Ho2 38.34(13) . . ?
O3 Ho3 O9 67.0(2) . . ?
O3 Ho3 O1 155.39(19) . . ?
O3 Ho3 O2 114.49(18) . . ?
O3 Ho3 N1 58.6(2) . . ?
Ho1 Ho4 Ho1 90.534(14) 2_665 . ?
Ho1 Ho4 Ho3 59.407(12) 2_665 2_665 ?
Ho1 Ho4 Ho3 63.611(12) 2_665 . ?
Ho1 Ho4 Ho3 56.780(11) . . ?
Ho3 Ho4 Ho1 64.779(11) 2_665 . ?
Ho3 Ho4 Ho3 93.536(13) 2_665 . ?
Ho2 Ho4 Ho1 59.101(12) 2_665 2_665 ?
Ho2 Ho4 Ho1 124.831(14) 2_665 . ?
Ho2 Ho4 Ho3 122.627(15) 2_665 . ?
Ho2 Ho4 Ho3 60.155(11) 2_665 2_665 ?
O15 Ho4 Ho1 32.97(13) 2_665 2_665 ?
O15 Ho4 Ho1 90.20(14) 2_665 . ?
O15 Ho4 Ho3 90.49(13) 2_665 . ?
O15 Ho4 Ho3 33.45(14) 2_665 2_665 ?
O15 Ho4 Ho2 38.82(13) 2_665 2_665 ?
O15 Ho4 O16 71.68(19) 2_665 2_665 ?
O15 Ho4 O14 112.83(19) 2_665 . ?
O15 Ho4 O13 76.29(19) 2_665 . ?
O15 Ho4 O1 72.69(18) 2_665 . ?
O15 Ho4 O7 130.3(2) 2_665 . ?
O15 Ho4 O6 148.6(2) 2_665 . ?
O16 Ho4 Ho1 36.57(12) 2_665 . ?
O16 Ho4 Ho1 90.92(14) 2_665 2_665 ?
O16 Ho4 Ho3 89.09(12) 2_665 . ?
O16 Ho4 Ho3 38.57(13) 2_665 2_665 ?
O16 Ho4 Ho2 94.53(12) 2_665 2_665 ?
O16 Ho4 O1 117.57(18) 2_665 . ?
O14 Ho4 Ho1 37.48(13) . . ?
O14 Ho4 Ho1 94.26(14) . 2_665 ?
O14 Ho4 Ho3 33.76(14) . . ?
O14 Ho4 Ho3 98.45(13) . 2_665 ?
O14 Ho4 Ho2 151.29(14) . 2_665 ?
O14 Ho4 O16 73.89(17) . 2_665 ?
O14 Ho4 O1 75.16(19) . . ?
O13 Ho4 Ho1 89.05(15) . 2_665 ?
O13 Ho4 Ho1 155.33(14) . . ?
O13 Ho4 Ho3 142.05(15) . . ?
O13 Ho4 Ho3 94.14(14) . 2_665 ?
O13 Ho4 Ho2 37.62(14) . 2_665 ?
O13 Ho4 O16 118.77(18) . 2_665 ?
O13 Ho4 O14 166.92(18) . . ?
O13 Ho4 O1 99.8(2) . . ?
O13 Ho4 O7 92.2(2) . . ?
O13 Ho4 O6 85.4(2) . . ?
O1 Ho4 Ho1 95.56(13) . . ?
O1 Ho4 Ho1 39.91(12) . 2_665 ?
O1 Ho4 Ho3 42.31(13) . . ?
O1 Ho4 Ho3 96.99(12) . 2_665 ?
O1 Ho4 Ho2 87.98(12) . 2_665 ?
O7 Ho4 Ho1 80.82(15) . . ?
O7 Ho4 Ho1 161.76(15) . 2_665 ?
O7 Ho4 Ho3 122.18(14) . . ?
O7 Ho4 Ho3 102.35(15) . 2_665 ?
O7 Ho4 Ho2 113.34(14) . 2_665 ?
O7 Ho4 O16 72.6(2) . 2_665 ?
O7 Ho4 O14 88.6(2) . . ?
O7 Ho4 O1 156.40(19) . . ?
O7 Ho4 O6 74.8(2) . . ?
O6 Ho4 Ho1 115.02(15) . . ?
O6 Ho4 Ho1 123.43(16) . 2_665 ?
O6 Ho4 Ho3 177.08(16) . 2_665 ?
O6 Ho4 Ho3 88.61(14) . . ?
O6 Ho4 Ho2 120.15(15) . 2_665 ?
O6 Ho4 O16 139.6(2) . 2_665 ?
O6 Ho4 O14 82.25(19) . . ?
O6 Ho4 O1 85.9(2) . . ?
Ho1 Ho2 Ho3 60.773(12) . . ?
Ho1 Ho2 Ho4 61.719(11) . 2_665 ?
Ho4 Ho2 Ho3 61.769(11) 2_665 . ?
O15 Ho2 Ho1 35.98(14) . . ?
O15 Ho2 Ho3 35.74(12) . . ?
O15 Ho2 Ho4 36.69(13) . 2_665 ?
O15 Ho2 O10 137.7(2) . . ?
O15 Ho2 O9 64.95(17) . . ?
O15 Ho2 O11 144.88(18) . . ?
O15 Ho2 N3 120.3(2) . . ?
O15 Ho2 O3 68.70(18) . . ?
O13 Ho2 Ho1 91.32(13) 2_665 . ?
O13 Ho2 Ho3 95.55(14) 2_665 . ?
O13 Ho2 Ho4 37.47(13) 2_665 2_665 ?
O13 Ho2 O15 74.02(18) 2_665 . ?
O13 Ho2 O12 94.9(2) 2_665 . ?
O13 Ho2 O10 99.1(2) 2_665 . ?
O13 Ho2 O9 77.71(19) 2_665 . ?
O13 Ho2 O11 85.1(2) 2_665 . ?
O13 Ho2 N3 162.2(2) 2_665 . ?
O13 Ho2 O3 134.7(2) 2_665 . ?
O12 Ho2 Ho1 37.93(14) . . ?
O12 Ho2 Ho3 98.04(14) . . ?
O12 Ho2 Ho4 84.19(14) . 2_665 ?
O12 Ho2 O15 72.07(19) . . ?
O12 Ho2 O10 149.7(2) . . ?
O12 Ho2 O9 136.81(17) . . ?
O12 Ho2 O11 82.2(2) . . ?
O12 Ho2 N3 81.0(2) . . ?
O12 Ho2 O3 97.2(2) . . ?
O10 Ho2 Ho1 164.94(15) . . ?
O10 Ho2 Ho3 107.10(15) . . ?
O10 Ho2 Ho4 122.45(16) . 2_665 ?
O10 Ho2 O9 72.80(18) . . ?
O10 Ho2 N3 77.5(2) . . ?
O9 Ho2 Ho1 99.16(11) . . ?
O9 Ho2 Ho3 42.07(12) . . ?
O9 Ho2 Ho4 64.03(11) . 2_665 ?
O11 Ho2 Ho1 119.54(15) . . ?
O11 Ho2 Ho3 179.30(14) . . ?
O11 Ho2 Ho4 118.93(14) . 2_665 ?
O11 Ho2 O10 72.5(2) . . ?
O11 Ho2 O9 137.9(2) . . ?
O11 Ho2 N3 77.2(2) . . ?
O11 Ho2 O3 139.7(2) . . ?
N3 Ho2 Ho1 95.73(15) . . ?
N3 Ho2 Ho3 102.17(16) . . ?
N3 Ho2 Ho4 156.33(15) . 2_665 ?
N3 Ho2 O9 117.0(2) . . ?
O3 Ho2 Ho1 73.13(13) . . ?
O3 Ho2 Ho3 39.58(14) . . ?
O3 Ho2 Ho4 100.90(13) . 2_665 ?
O3 Ho2 O10 91.8(2) . . ?
O3 Ho2 O9 63.9(2) . . ?
O3 Ho2 N3 63.1(2) . . ?
Ho1 O15 Ho3 112.1(2) . . ?
Ho1 O15 Ho4 113.6(2) . 2_665 ?
Ho1 O15 Ho2 105.3(2) . . ?
Ho3 O15 Ho2 106.96(19) . . ?
Ho4 O15 Ho3 113.5(2) 2_665 . ?
Ho4 O15 Ho2 104.5(2) 2_665 . ?
Ho1 O16 Ho3 116.5(2) 2_665 . ?
Ho1 O16 Ho4 106.18(19) 2_665 2_665 ?
Ho4 O16 Ho3 102.9(2) 2_665 . ?
Ho3 O14 Ho1 101.4(2) . . ?
Ho3 O14 Ho4 112.2(2) . . ?
Ho4 O14 Ho1 105.06(19) . . ?
C24 O8 Ho3 135.6(6) . . ?
Ho4 O13 Ho2 104.9(2) . 2_665 ?
C35 O13 Ho4 127.1(5) . . ?
C35 O13 Ho2 127.8(5) . 2_665 ?
Ho1 O12 Ho2 104.0(2) . . ?
C33 O12 Ho1 123.1(5) . . ?
C33 O12 Ho2 129.3(5) . . ?
C16 O5 Ho1 134.2(6) . . ?
C29 O10 Ho2 138.0(6) . . ?
Ho3 O9 Ho2 90.53(19) . . ?
C26 O9 Ho3 130.8(6) . . ?
C26 O9 Ho2 138.2(5) . . ?
C14 O4 Ho1 134.2(6) . . ?
Ho1 O1 Ho3 103.87(19) 2_665 . ?
Ho4 O1 Ho1 100.39(18) . 2_665 ?
Ho4 O1 Ho3 101.1(2) . . ?
C1 O1 Ho1 110.2(5) . 2_665 ?
C1 O1 Ho3 119.9(4) . . ?
C1 O1 Ho4 118.8(5) . . ?
C5 O2 Ho3 125.1(5) . . ?
C2 O2 Ho3 123.9(5) . . ?
C2 O2 C5 106.8(6) . . ?
C21 O7 Ho4 135.2(6) . . ?
C19 O6 Ho4 134.7(6) . . ?
N2 N1 Ho3 120.0(5) . . ?
C6 N1 Ho3 126.3(6) . . ?
C6 N1 N2 113.5(7) . . ?
C31 O11 Ho2 138.6(6) . . ?
C8 N3 Ho2 115.8(6) . . ?
C12 N3 Ho2 128.0(6) . . ?
C12 N3 C8 116.1(8) . . ?
O8 C24 C25 124.6(8) . . ?
O8 C24 C23 117.2(8) . . ?
C25 C24 C23 118.1(9) . . ?
C7 N2 N1 109.0(7) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C11 C10 C9 119.3(9) . . ?
Ho2 O3 Ho3 102.1(2) . . ?
C7 O3 Ho3 128.1(5) . . ?
C7 O3 Ho2 129.1(5) . . ?
C4 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
C2 C3 C4 107.1(8) . . ?
N2 C7 C8 118.7(8) . . ?
O3 C7 N2 123.5(8) . . ?
O3 C7 C8 117.8(8) . . ?
O2 C5 C6 111.2(7) . . ?
C4 C5 O2 110.7(7) . . ?
C4 C5 C6 138.1(8) . . ?
C24 C25 H25 116.5 . . ?
C24 C25 C26 127.0(9) . . ?
C26 C25 H25 116.5 . . ?
N1 C6 C5 117.0(8) . . ?
N1 C6 H6 121.5 . . ?
C5 C6 H6 121.5 . . ?
N3 C8 C7 114.1(8) . . ?
N3 C8 C9 124.0(8) . . ?
C9 C8 C7 121.9(8) . . ?
C14 C15 H15 117.8 . . ?
C14 C15 C16 124.4(10) . . ?
C16 C15 H15 117.8 . . ?
O13 C35 H35A 109.6 . . ?
O13 C35 H35B 109.6 . . ?
O13 C35 C36 110.1(8) . . ?
H35A C35 H35B 108.2 . . ?
C36 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
O9 C26 C25 122.5(8) . . ?
O9 C26 C27 117.4(8) . . ?
C25 C26 C27 120.1(9) . . ?
O7 C21 C20 122.6(9) . . ?
O7 C21 C22 116.4(8) . . ?
C20 C21 C22 121.0(9) . . ?
O6 C19 C20 125.2(9) . . ?
O6 C19 C18 116.4(9) . . ?
C20 C19 C18 118.4(9) . . ?
C3 C4 H4 127.0 . . ?
C5 C4 C3 106.0(8) . . ?
C5 C4 H4 127.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C12 H12 118.1 . . ?
N3 C12 C11 123.7(9) . . ?
C11 C12 H12 118.1 . . ?
O2 C2 C1 112.9(7) . . ?
C3 C2 O2 109.4(8) . . ?
C3 C2 C1 137.6(8) . . ?
O12 C33 H33A 108.7 . . ?
O12 C33 H33B 108.7 . . ?
O12 C33 C34 114.4(9) . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
O1 C1 C2 112.0(7) . . ?
O1 C1 H1A 109.2 . . ?
O1 C1 H1B 109.2 . . ?
C2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C10 C9 H9 120.9 . . ?
C8 C9 C10 118.2(9) . . ?
C8 C9 H9 120.9 . . ?
C10 C11 C12 118.6(10) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
O4 C14 C15 125.5(10) . . ?
O4 C14 C13 114.6(10) . . ?
C15 C14 C13 119.9(11) . . ?
O10 C29 C30 122.0(9) . . ?
O10 C29 C28 117.9(9) . . ?
C30 C29 C28 120.0(8) . . ?
O11 C31 C30 122.4(9) . . ?
O11 C31 C32 116.5(9) . . ?
C30 C31 C32 121.0(8) . . ?
O5 C16 C15 125.3(9) . . ?
O5 C16 C17 116.3(9) . . ?
C15 C16 C17 118.3(10) . . ?
C29 C30 H30A 105.7 . . ?
C29 C30 H30B 105.7 . . ?
C31 C30 C29 126.3(8) . . ?
C31 C30 H30A 105.7 . . ?
C31 C30 H30B 105.7 . . ?
H30A C30 H30B 106.2 . . ?
C21 C20 H20 117.0 . . ?
C19 C20 C21 125.9(10) . . ?
C19 C20 H20 117.0 . . ?
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 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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
Ho1 O12 C33 C34 -118.4(7) . . . . ?
Ho1 O5 C16 C15 8.1(15) . . . . ?
Ho1 O5 C16 C17 -169.6(7) . . . . ?
Ho1 O4 C14 C15 15.8(16) . . . . ?
Ho1 O4 C14 C13 -162.7(7) . . . . ?
Ho1 O1 C1 C2 157.1(6) 2_665 . . . ?
Ho3 O8 C24 C25 13.3(13) . . . . ?
Ho3 O8 C24 C23 -169.2(6) . . . . ?
Ho3 O9 C26 C25 -20.8(11) . . . . ?
Ho3 O9 C26 C27 158.9(5) . . . . ?
Ho3 O1 C1 C2 36.8(9) . . . . ?
Ho3 O2 C5 C6 21.8(10) . . . . ?
Ho3 O2 C5 C4 -158.4(6) . . . . ?
Ho3 O2 C2 C3 159.0(6) . . . . ?
Ho3 O2 C2 C1 -23.4(10) . . . . ?
Ho3 N1 N2 C7 -4.4(9) . . . . ?
Ho3 N1 C6 C5 -10.6(12) . . . . ?
Ho3 O3 C7 N2 10.2(13) . . . . ?
Ho3 O3 C7 C8 -168.8(5) . . . . ?
Ho4 O13 C35 C36 -91.0(8) . . . . ?
Ho4 O1 C1 C2 -88.0(7) . . . . ?
Ho4 O7 C21 C20 -14.8(14) . . . . ?
Ho4 O7 C21 C22 165.9(6) . . . . ?
Ho4 O6 C19 C20 1.5(14) . . . . ?
Ho4 O6 C19 C18 179.0(6) . . . . ?
Ho2 O13 C35 C36 94.8(8) 2_665 . . . ?
Ho2 O12 C33 C34 86.5(9) . . . . ?
Ho2 O10 C29 C30 0.9(15) . . . . ?
Ho2 O10 C29 C28 177.3(6) . . . . ?
Ho2 O9 C26 C25 169.7(5) . . . . ?
Ho2 O9 C26 C27 -10.6(11) . . . . ?
Ho2 O11 C31 C30 3.9(15) . . . . ?
Ho2 O11 C31 C32 -177.9(6) . . . . ?
Ho2 N3 C8 C7 -2.6(9) . . . . ?
Ho2 N3 C8 C9 177.3(7) . . . . ?
Ho2 N3 C12 C11 -177.2(7) . . . . ?
Ho2 O3 C7 N2 179.1(6) . . . . ?
Ho2 O3 C7 C8 0.1(12) . . . . ?
O8 C24 C25 C26 8.9(14) . . . . ?
O10 C29 C30 C31 -2.3(16) . . . . ?
O2 C5 C6 N1 -6.9(12) . . . . ?
O2 C5 C4 C3 0.3(11) . . . . ?
O2 C2 C1 O1 -8.7(11) . . . . ?
O7 C21 C20 C19 1.3(15) . . . . ?
O6 C19 C20 C21 5.1(16) . . . . ?
N1 N2 C7 O3 -2.7(12) . . . . ?
N1 N2 C7 C8 176.3(7) . . . . ?
O11 C31 C30 C29 0.1(15) . . . . ?
N3 C8 C9 C10 2.5(14) . . . . ?
N3 C12 C11 C10 -2.4(15) . . . . ?
C24 C25 C26 O9 -3.7(14) . . . . ?
C24 C25 C26 C27 176.6(8) . . . . ?
N2 N1 C6 C5 174.0(7) . . . . ?
N2 C7 C8 N3 -177.2(8) . . . . ?
N2 C7 C8 C9 2.9(14) . . . . ?
O3 C7 C8 N3 1.9(12) . . . . ?
O3 C7 C8 C9 -178.0(8) . . . . ?
C3 C2 C1 O1 167.9(10) . . . . ?
C7 C8 C9 C10 -177.6(8) . . . . ?
C5 O2 C2 C3 1.1(9) . . . . ?
C5 O2 C2 C1 178.7(7) . . . . ?
C6 N1 N2 C7 171.4(8) . . . . ?
C6 C5 C4 C3 180.0(11) . . . . ?
C8 N3 C12 C11 2.2(14) . . . . ?
C4 C3 C2 O2 -1.0(10) . . . . ?
C4 C3 C2 C1 -177.6(11) . . . . ?
C4 C5 C6 N1 173.5(11) . . . . ?
C12 N3 C8 C7 177.9(8) . . . . ?
C12 N3 C8 C9 -2.2(13) . . . . ?
C2 O2 C5 C6 179.4(7) . . . . ?
C2 O2 C5 C4 -0.9(10) . . . . ?
C2 C3 C4 C5 0.4(11) . . . . ?
C9 C10 C11 C12 2.5(14) . . . . ?
C11 C10 C9 C8 -2.6(14) . . . . ?
C14 C15 C16 O5 -7.2(17) . . . . ?
C14 C15 C16 C17 170.5(10) . . . . ?
C16 C15 C14 O4 -4.8(17) . . . . ?
C16 C15 C14 C13 173.7(10) . . . . ?
C23 C24 C25 C26 -168.6(8) . . . . ?
C28 C29 C30 C31 -178.6(9) . . . . ?
C32 C31 C30 C29 -178.0(9) . . . . ?
C18 C19 C20 C21 -172.4(9) . . . . ?
C22 C21 C20 C19 -179.4(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
