# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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 1947265'
loop_
_audit_author_name
_audit_author_address
'ming fang'
;Hebei Normal University of Science and Technology
China
;
_audit_update_record             
;
2019-10-14 deposited with the CCDC.	2019-11-19 downloaded from the CCDC.
;
_audit_creation_date             2019-10-13
_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         'C152 H168 Gd4 N12 O16, 2(C2 H3 N)'
_chemical_formula_sum            'C160 H180 Gd4 N16 O16'
_chemical_formula_weight         3212.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.7993(5)
_cell_length_b                   21.8519(7)
_cell_length_c                   21.1006(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.0510(10)
_cell_angle_gamma                90
_cell_volume                     7702.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9743
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.383
_cell_measurement_theta_min      2.364
_shelx_estimated_absorpt_T_max   0.816
_shelx_estimated_absorpt_T_min   0.585
_exptl_absorpt_coefficient_mu    1.765
_exptl_absorpt_correction_T_max  27.383
_exptl_absorpt_correction_T_min  2.364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3272
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            57254
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.869
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11509
_reflns_number_total             13538
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         1.399
_refine_diff_density_min         -1.290
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         13538
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.100
_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)+(0.0358P)²+26.1980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0890
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H8-O8
 0.85 with sigma of 0.02
 C1B-C2 \\sim C2-C1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C67 \\sim C69 \\sim C68 \\sim C66: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C67) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C66) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C1A) = Uanis(C1B)
4. Others
 Sof(H2BC)=Sof(H2BD)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=1-FVAR(1)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(H2AA)=Sof(H2AB)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2AA,H2AB), C2(H2BC,H2BD), C20(H20A,H20B), C38(H38A,H38B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8A), C9(H9), C11(H11), C12(H12), C16(H16),
 C17(H17), C18(H18), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C29(H29),
  C30(H30), C34(H34), C35(H35), C36(H36), C40(H40), C41(H41), C43(H43),
 C44(H44), C45(H45), C47(H47), C48(H48), C52(H52), C53(H53), C54(H54), C60(H60),
  C71(H71)
5.c Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C19(H19A,H19B,H19C), C37(H37A,H37B,H37C), C55(H55A,H55B,
 H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C63(H63A,H63B,H63C), C64(H64A,
 H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C),
 C68(H68A,H68B,H68C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,H76B,
 H76C), C1B(H1BA,H1BB,H1BC), C79(H79A,H79B,H79C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd -0.03537(2) 0.53018(2) -0.41981(2) 0.01779(6) Uani 1 1 d . . . . .
Gd2 Gd 0.18624(2) 0.49029(2) -0.44716(2) 0.01867(6) Uani 1 1 d . . . . .
O1 O 0.10072(15) 0.56050(12) -0.39673(13) 0.0209(6) Uani 1 1 d . . . . .
O2 O -0.12519(16) 0.45145(12) -0.46371(13) 0.0226(6) Uani 1 1 d . . . . .
O3 O -0.16919(16) 0.56773(13) -0.45572(13) 0.0246(6) Uani 1 1 d . . . . .
O4 O -0.04876(18) 0.58565(13) -0.32548(13) 0.0280(7) Uani 1 1 d . . . . .
O5 O -0.02135(18) 0.46191(13) -0.33455(13) 0.0287(7) Uani 1 1 d . . . . .
O6 O 0.19883(17) 0.39035(13) -0.40600(14) 0.0293(7) Uani 1 1 d . . . . .
O7 O 0.26350(18) 0.49664(13) -0.34947(14) 0.0287(7) Uani 1 1 d . . . . .
O8 O 0.05242(15) 0.45932(12) -0.46427(13) 0.0177(5) Uani 1 1 d D . . . .
N1 N 0.1724(2) 0.80980(16) -0.36834(17) 0.0292(8) Uani 1 1 d . . . . .
N2 N -0.00958(19) 0.64458(15) -0.43910(16) 0.0217(7) Uani 1 1 d . . . . .
N3 N -0.1992(2) 0.20163(17) -0.46100(19) 0.0358(9) Uani 1 1 d . . . . .
N4 N -0.2605(2) 0.40964(16) -0.52989(17) 0.0260(8) Uani 1 1 d . . . . .
N5 N -0.4346(2) 0.6703(2) -0.3566(2) 0.0461(11) Uani 1 1 d . . . . .
N6 N -0.3176(2) 0.55119(16) -0.51831(17) 0.0259(8) Uani 1 1 d . . . . .
C1A C 0.3745(10) 1.0978(6) -0.2859(8) 0.118(6) Uani 0.653(13) 1 d D . P A 1
H1AA H 0.336785 1.103725 -0.255299 0.177 Uiso 0.653(13) 1 calc GR . P A 1
H1AB H 0.402930 1.135278 -0.291095 0.177 Uiso 0.653(13) 1 calc GR . P A 1
H1AC H 0.411743 1.066281 -0.271239 0.177 Uiso 0.653(13) 1 calc GR . P A 1
C2 C 0.3377(7) 1.0822(4) -0.3387(6) 0.138(4) Uani 1 1 d D U . . .
H2AA H 0.371607 1.091308 -0.371933 0.165 Uiso 0.653(13) 1 calc R . P A 1
H2AB H 0.290186 1.107534 -0.346395 0.165 Uiso 0.653(13) 1 calc R . P A 1
H2BC H 0.297470 1.104865 -0.365547 0.165 Uiso 0.347(13) 1 calc R . P A 2
H2BD H 0.330294 1.093333 -0.295188 0.165 Uiso 0.347(13) 1 calc R . P A 2
C3 C 0.3122(5) 1.0159(3) -0.3452(5) 0.086(2) Uani 1 1 d . U . . .
C4 C 0.3679(5) 0.9696(4) -0.3437(5) 0.103(3) Uani 1 1 d . U . . .
H4 H 0.421992 0.979779 -0.338861 0.124 Uiso 1 1 calc R . . . .
C5 C 0.3464(4) 0.9083(3) -0.3492(4) 0.080(2) Uani 1 1 d . U . . .
H5 H 0.385623 0.878110 -0.346953 0.096 Uiso 1 1 calc R . . . .
C6 C 0.2666(3) 0.8923(2) -0.3581(3) 0.0398(12) Uani 1 1 d . . . . .
C7 C 0.2113(3) 0.9390(2) -0.3617(3) 0.0442(12) Uani 1 1 d . . . . .
H7 H 0.157096 0.929592 -0.368626 0.053 Uiso 1 1 calc R . . . .
C8 C 0.2345(4) 0.9990(3) -0.3553(4) 0.0637(18) Uani 1 1 d . . . . .
H8A H 0.195302 1.029287 -0.358006 0.076 Uiso 1 1 calc R . . . .
C9 C 0.2445(3) 0.8278(2) -0.3630(2) 0.0360(11) Uani 1 1 d . . . . .
H9 H 0.284992 0.798679 -0.362149 0.043 Uiso 1 1 calc R . . . .
C10 C 0.1556(3) 0.74614(18) -0.3704(2) 0.0262(9) Uani 1 1 d . . . . .
C11 C 0.2057(3) 0.70153(19) -0.3430(2) 0.0284(9) Uani 1 1 d . . . . .
H11 H 0.253305 0.713015 -0.319500 0.034 Uiso 1 1 calc R . . . .
C12 C 0.1869(2) 0.63910(19) -0.3495(2) 0.0270(9) Uani 1 1 d . . . . .
H12 H 0.222137 0.610283 -0.330058 0.032 Uiso 1 1 calc R . . . .
C13 C 0.1170(2) 0.61941(17) -0.38428(19) 0.0207(8) Uani 1 1 d . . . . .
C14 C 0.0617(2) 0.66480(18) -0.40906(19) 0.0221(8) Uani 1 1 d . . . . .
C15 C 0.0802(2) 0.72799(18) -0.4019(2) 0.0236(9) Uani 1 1 d . . . . .
C16 C 0.0211(3) 0.7699(2) -0.4274(2) 0.0306(10) Uani 1 1 d . . . . .
H16 H 0.030460 0.811800 -0.423557 0.037 Uiso 1 1 calc R . . . .
C17 C -0.0491(3) 0.7492(2) -0.4575(2) 0.0368(11) Uani 1 1 d . . . . .
H17 H -0.087977 0.776549 -0.474695 0.044 Uiso 1 1 calc R . . . .
C18 C -0.0623(3) 0.6853(2) -0.4623(2) 0.0300(10) Uani 1 1 d . . . . .
H18 H -0.110702 0.671506 -0.482776 0.036 Uiso 1 1 calc R . . . .
C19 C -0.2476(7) -0.1295(4) -0.4402(6) 0.143(5) Uani 1 1 d . . . . .
H19A H -0.226279 -0.116753 -0.398316 0.214 Uiso 1 1 calc GR . . . .
H19B H -0.241783 -0.173019 -0.444045 0.214 Uiso 1 1 calc GR . . . .
H19C H -0.303260 -0.118851 -0.447210 0.214 Uiso 1 1 calc GR . . . .
C20 C -0.2052(8) -0.0997(3) -0.4865(5) 0.125(4) Uani 1 1 d . . . . .
H20A H -0.234565 -0.106197 -0.528024 0.150 Uiso 1 1 calc R . . . .
H20B H -0.153741 -0.119768 -0.486825 0.150 Uiso 1 1 calc R . . . .
C21 C -0.1900(6) -0.0307(3) -0.4784(4) 0.075(2) Uani 1 1 d . . . . .
C22 C -0.2516(6) 0.0093(3) -0.4694(4) 0.085(2) Uani 1 1 d . . . . .
H22 H -0.302923 -0.005799 -0.467043 0.102 Uiso 1 1 calc R . . . .
C23 C -0.2375(5) 0.0721(3) -0.4638(3) 0.0677(19) Uani 1 1 d . . . . .
H23 H -0.279614 0.098334 -0.457705 0.081 Uiso 1 1 calc R . . . .
C24 C -0.1624(4) 0.0955(2) -0.4670(2) 0.0464(13) Uani 1 1 d . . . . .
C25 C -0.1018(4) 0.0546(3) -0.4745(3) 0.0701(19) Uani 1 1 d . . . . .
H25 H -0.050017 0.069168 -0.476064 0.084 Uiso 1 1 calc R . . . .
C26 C -0.1160(6) -0.0079(3) -0.4798(4) 0.087(3) Uani 1 1 d . . . . .
H26 H -0.073585 -0.034318 -0.484409 0.104 Uiso 1 1 calc R . . . .
C27 C -0.1451(3) 0.1611(2) -0.4642(2) 0.0410(12) Uani 1 1 d . . . . .
H27 H -0.092299 0.173832 -0.464655 0.049 Uiso 1 1 calc R . . . .
C28 C -0.1767(3) 0.26402(19) -0.4597(2) 0.0275(9) Uani 1 1 d . . . . .
C29 C -0.1074(3) 0.28729(19) -0.4281(2) 0.0287(9) Uani 1 1 d . . . . .
H29 H -0.071112 0.260636 -0.406162 0.034 Uiso 1 1 calc R . . . .
C30 C -0.0899(3) 0.35008(19) -0.4280(2) 0.0271(9) Uani 1 1 d . . . . .
H30 H -0.043219 0.364013 -0.404912 0.032 Uiso 1 1 calc R . . . .
C31 C -0.1402(2) 0.39190(18) -0.46126(18) 0.0221(8) Uani 1 1 d . . . . .
C32 C -0.2125(2) 0.36872(18) -0.49445(19) 0.0218(8) Uani 1 1 d . . . . .
C33 C -0.2322(3) 0.30558(19) -0.4919(2) 0.0259(9) Uani 1 1 d . . . . .
C34 C -0.3060(3) 0.2869(2) -0.5247(2) 0.0299(10) Uani 1 1 d . . . . .
H34 H -0.322026 0.246269 -0.523014 0.036 Uiso 1 1 calc R . . . .
C35 C -0.3536(3) 0.3284(2) -0.5585(2) 0.0342(11) Uani 1 1 d . . . . .
H35 H -0.402433 0.316506 -0.579916 0.041 Uiso 1 1 calc R . . . .
C36 C -0.3277(3) 0.3895(2) -0.5607(2) 0.0326(10) Uani 1 1 d . . . . .
H36 H -0.359815 0.417193 -0.585116 0.039 Uiso 1 1 calc R . . . .
C37 C -0.7451(4) 0.8073(4) -0.1901(3) 0.074(2) Uani 1 1 d . . . . .
H37A H -0.778407 0.823878 -0.160025 0.111 Uiso 1 1 calc GR . . . .
H37B H -0.771225 0.772618 -0.211089 0.111 Uiso 1 1 calc GR . . . .
H37C H -0.736118 0.837948 -0.221179 0.111 Uiso 1 1 calc GR . . . .
C38 C -0.6671(4) 0.7879(4) -0.1561(3) 0.0701(19) Uani 1 1 d . . . . .
H38A H -0.675638 0.753052 -0.129188 0.084 Uiso 1 1 calc R . . . .
H38B H -0.645482 0.820994 -0.128889 0.084 Uiso 1 1 calc R . . . .
C39 C -0.6070(3) 0.7708(3) -0.2019(3) 0.0537(15) Uani 1 1 d . . . . .
C40 C -0.6052(3) 0.7122(3) -0.2273(3) 0.0537(15) Uani 1 1 d . . . . .
H40 H -0.640975 0.682820 -0.215543 0.064 Uiso 1 1 calc R . . . .
C41 C -0.5513(3) 0.6966(3) -0.2699(3) 0.0484(14) Uani 1 1 d . . . . .
H41 H -0.551144 0.657061 -0.286044 0.058 Uiso 1 1 calc R . . . .
C42 C -0.4978(3) 0.7389(3) -0.2885(3) 0.0429(13) Uani 1 1 d . . . . .
C43 C -0.5000(4) 0.7981(3) -0.2644(3) 0.0619(18) Uani 1 1 d . . . . .
H43 H -0.465395 0.827732 -0.277276 0.074 Uiso 1 1 calc R . . . .
C44 C -0.5541(4) 0.8130(3) -0.2211(3) 0.0657(19) Uani 1 1 d . . . . .
H44 H -0.554345 0.852555 -0.204798 0.079 Uiso 1 1 calc R . . . .
C45 C -0.4351(3) 0.7216(3) -0.3294(3) 0.0447(13) Uani 1 1 d . . . . .
H45 H -0.394651 0.749540 -0.335147 0.054 Uiso 1 1 calc R . . . .
C46 C -0.3660(3) 0.6513(2) -0.3849(2) 0.0393(12) Uani 1 1 d . . . . .
C47 C -0.2888(3) 0.6614(2) -0.3577(3) 0.0426(13) Uani 1 1 d . . . . .
H47 H -0.280541 0.686495 -0.321993 0.051 Uiso 1 1 calc R . . . .
C48 C -0.2226(3) 0.6349(2) -0.3821(2) 0.0377(11) Uani 1 1 d . . . . .
H48 H -0.171535 0.643727 -0.362824 0.045 Uiso 1 1 calc R . . . .
C49 C -0.2307(2) 0.59633(19) -0.4335(2) 0.0242(9) Uani 1 1 d . . . . .
C50 C -0.3096(2) 0.5870(2) -0.4650(2) 0.0277(9) Uani 1 1 d . . . . .
C51 C -0.3773(3) 0.6138(2) -0.4400(2) 0.0336(10) Uani 1 1 d . . . . .
C52 C -0.4529(3) 0.6023(2) -0.4737(3) 0.0442(13) Uani 1 1 d . . . . .
H52 H -0.498633 0.617765 -0.458206 0.053 Uiso 1 1 calc R . . . .
C53 C -0.4601(3) 0.5691(2) -0.5283(3) 0.0432(13) Uani 1 1 d . . . . .
H53 H -0.509562 0.562977 -0.551634 0.052 Uiso 1 1 calc R . . . .
C54 C -0.3902(3) 0.5446(2) -0.5480(2) 0.0363(11) Uani 1 1 d . . . . .
H54 H -0.395174 0.521574 -0.585265 0.044 Uiso 1 1 calc R . . . .
C55 C -0.0502(5) 0.6907(2) -0.2592(3) 0.0634(18) Uani 1 1 d . . . . .
H55A H -0.023787 0.696786 -0.296935 0.095 Uiso 1 1 calc GR . . . .
H55B H -0.041915 0.725908 -0.232093 0.095 Uiso 1 1 calc GR . . . .
H55C H -0.106449 0.684998 -0.270891 0.095 Uiso 1 1 calc GR . . . .
C56 C -0.0568(4) 0.6252(3) -0.1639(3) 0.0571(16) Uani 1 1 d . . . . .
H56A H -0.112142 0.615346 -0.175280 0.086 Uiso 1 1 calc GR . . . .
H56B H -0.052837 0.662006 -0.138996 0.086 Uiso 1 1 calc GR . . . .
H56C H -0.031179 0.592239 -0.139531 0.086 Uiso 1 1 calc GR . . . .
C57 C 0.0748(4) 0.6451(3) -0.2055(3) 0.0646(18) Uani 1 1 d . . . . .
H57A H 0.096809 0.610861 -0.181130 0.097 Uiso 1 1 calc GR . . . .
H57B H 0.082417 0.681732 -0.180521 0.097 Uiso 1 1 calc GR . . . .
H57C H 0.101267 0.649200 -0.243453 0.097 Uiso 1 1 calc GR . . . .
C58 C -0.0159(3) 0.6346(2) -0.2241(2) 0.0366(11) Uani 1 1 d . . . . .
C59 C -0.0241(3) 0.5775(2) -0.2673(2) 0.0308(10) Uani 1 1 d . . . . .
C60 C -0.0024(3) 0.5205(2) -0.2410(2) 0.0389(12) Uani 1 1 d . . . . .
H60 H 0.014076 0.518995 -0.197578 0.047 Uiso 1 1 calc R . . . .
C61 C -0.0034(3) 0.4659(2) -0.2746(2) 0.0278(9) Uani 1 1 d . . . . .
C62 C 0.0177(3) 0.4049(2) -0.2405(2) 0.0322(10) Uani 1 1 d . . . . .
C63 C 0.0419(4) 0.4123(3) -0.1687(3) 0.0515(14) Uani 1 1 d . . . . .
H63A H 0.087940 0.438452 -0.161981 0.077 Uiso 1 1 calc GR . . . .
H63B H 0.054455 0.372954 -0.150093 0.077 Uiso 1 1 calc GR . . . .
H63C H -0.001655 0.430196 -0.149129 0.077 Uiso 1 1 calc GR . . . .
C64 C 0.0869(3) 0.3768(3) -0.2711(3) 0.0492(13) Uani 1 1 d . . . . .
H64A H 0.072476 0.372767 -0.316157 0.074 Uiso 1 1 calc GR . . . .
H64B H 0.098889 0.337120 -0.252951 0.074 Uiso 1 1 calc GR . . . .
H64C H 0.133176 0.402616 -0.263578 0.074 Uiso 1 1 calc GR . . . .
C65 C -0.0549(3) 0.3631(2) -0.2503(2) 0.0441(12) Uani 1 1 d . . . . .
H65A H -0.098438 0.380982 -0.230661 0.066 Uiso 1 1 calc GR . . . .
H65B H -0.041856 0.323981 -0.231241 0.066 Uiso 1 1 calc GR . . . .
H65C H -0.070343 0.357954 -0.295058 0.066 Uiso 1 1 calc GR . . . .
C66 C 0.1741(6) 0.2675(3) -0.3899(5) 0.114(3) Uani 1 1 d . U . . .
H66A H 0.147356 0.291402 -0.423918 0.171 Uiso 1 1 calc GR . . . .
H66B H 0.142844 0.267522 -0.354329 0.171 Uiso 1 1 calc GR . . . .
H66C H 0.180309 0.226250 -0.404223 0.171 Uiso 1 1 calc GR . . . .
C67 C 0.3055(8) 0.2833(4) -0.4206(6) 0.161(4) Uani 1 1 d . U . . .
H67A H 0.360823 0.288550 -0.405011 0.241 Uiso 1 1 calc GR . . . .
H67B H 0.291471 0.311413 -0.454926 0.241 Uiso 1 1 calc GR . . . .
H67C H 0.296808 0.242127 -0.435678 0.241 Uiso 1 1 calc GR . . . .
C68 C 0.2787(6) 0.2644(3) -0.3074(4) 0.109(3) Uani 1 1 d . U . . .
H68A H 0.244959 0.279055 -0.276650 0.163 Uiso 1 1 calc GR . . . .
H68B H 0.333540 0.273345 -0.293015 0.163 Uiso 1 1 calc GR . . . .
H68C H 0.271986 0.220948 -0.312339 0.163 Uiso 1 1 calc GR . . . .
C69 C 0.2562(4) 0.2950(2) -0.3696(3) 0.0580(16) Uani 1 1 d . U . . .
C70 C 0.2473(3) 0.3645(2) -0.3643(2) 0.0347(11) Uani 1 1 d . . . . .
C71 C 0.2942(3) 0.3964(2) -0.3162(2) 0.0361(11) Uani 1 1 d . . . . .
H71 H 0.327067 0.373213 -0.287100 0.043 Uiso 1 1 calc R . . . .
C72 C 0.2960(3) 0.4595(2) -0.3081(2) 0.0318(10) Uani 1 1 d . . . . .
C73 C 0.3358(3) 0.4893(2) -0.2470(2) 0.0449(13) Uani 1 1 d . . . . .
C74 C 0.2675(5) 0.5159(3) -0.2118(3) 0.075(2) Uani 1 1 d . . . . .
H74A H 0.236113 0.483087 -0.197261 0.113 Uiso 1 1 calc GR . . . .
H74B H 0.234138 0.541646 -0.240317 0.113 Uiso 1 1 calc GR . . . .
H74C H 0.289911 0.539579 -0.175925 0.113 Uiso 1 1 calc GR . . . .
C75 C 0.3833(5) 0.4457(3) -0.2022(3) 0.085(3) Uani 1 1 d . . . . .
H75A H 0.424506 0.426909 -0.223674 0.127 Uiso 1 1 calc GR . . . .
H75B H 0.348298 0.414712 -0.188598 0.127 Uiso 1 1 calc GR . . . .
H75C H 0.407112 0.467857 -0.165704 0.127 Uiso 1 1 calc GR . . . .
C76 C 0.3879(4) 0.5414(3) -0.2649(3) 0.074(2) Uani 1 1 d . . . . .
H76A H 0.356947 0.568572 -0.293524 0.111 Uiso 1 1 calc GR . . . .
H76B H 0.431973 0.525519 -0.285315 0.111 Uiso 1 1 calc GR . . . .
H76C H 0.408030 0.563399 -0.227145 0.111 Uiso 1 1 calc GR . . . .
C1B C 0.4027(14) 1.1053(11) -0.3488(14) 0.118(6) Uani 0.347(13) 1 d D . P A 2
H1BA H 0.406474 1.145952 -0.331386 0.177 Uiso 0.347(13) 1 calc GR . P A 2
H1BB H 0.406212 1.107136 -0.393889 0.177 Uiso 0.347(13) 1 calc GR . P A 2
H1BC H 0.445747 1.080801 -0.328957 0.177 Uiso 0.347(13) 1 calc GR . P A 2
N8 N -0.3806(7) 0.4636(5) -0.3556(6) 0.192(6) Uani 1 1 d . . . . .
C79 C -0.2300(5) 0.4768(4) -0.3245(4) 0.083(2) Uani 1 1 d . . . . .
H79A H -0.217679 0.466273 -0.280379 0.125 Uiso 1 1 calc GR . . . .
H79B H -0.215669 0.518734 -0.330863 0.125 Uiso 1 1 calc GR . . . .
H79C H -0.200290 0.450810 -0.350150 0.125 Uiso 1 1 calc GR . . . .
C80 C -0.3131(7) 0.4689(4) -0.3423(5) 0.108(3) Uani 1 1 d . . . . .
H8 H 0.041(2) 0.4237(11) -0.4537(18) 0.013(10) 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
Gd1 Gd1 3.9309(4) 3_564 ?
Gd1 Gd2 3.9249(3) . ?
Gd1 Gd2 3.6060(3) 3_564 ?
Gd1 O1 2.381(3) . ?
Gd1 O2 2.408(3) . ?
Gd1 O3 2.438(3) . ?
Gd1 O4 2.361(3) . ?
Gd1 O5 2.330(3) . ?
Gd1 O8 2.397(3) . ?
Gd1 O8 2.443(3) 3_564 ?
Gd1 N2 2.577(3) . ?
Gd2 O1 2.423(3) . ?
Gd2 O2 2.409(3) 3_564 ?
Gd2 O3 2.401(3) 3_564 ?
Gd2 O6 2.352(3) . ?
Gd2 O7 2.321(3) . ?
Gd2 O8 2.339(3) . ?
Gd2 N4 2.589(3) 3_564 ?
Gd2 N6 2.561(3) 3_564 ?
O1 C13 1.336(5) . ?
O2 C31 1.328(5) . ?
O3 C49 1.334(5) . ?
O4 C59 1.266(5) . ?
O5 C61 1.271(5) . ?
O6 C70 1.266(5) . ?
O7 C72 1.271(5) . ?
O8 H8 0.836(19) . ?
N1 C9 1.267(6) . ?
N1 C10 1.419(5) . ?
N2 C14 1.368(5) . ?
N2 C18 1.313(5) . ?
N3 C27 1.276(6) . ?
N3 C28 1.414(6) . ?
N4 C32 1.372(5) . ?
N4 C36 1.317(6) . ?
N5 C45 1.260(6) . ?
N5 C46 1.414(6) . ?
N6 C50 1.365(5) . ?
N6 C54 1.319(5) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1A C2 1.262(13) . ?
C2 H2AA 0.9700 . ?
C2 H2AB 0.9700 . ?
C2 H2BC 0.9700 . ?
C2 H2BD 0.9700 . ?
C2 C3 1.514(10) . ?
C2 C1B 1.243(19) . ?
C3 C4 1.375(11) . ?
C3 C8 1.352(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(8) . ?
C6 C7 1.376(7) . ?
C6 C9 1.459(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.372(7) . ?
C8 H8A 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.375(6) . ?
C10 C15 1.423(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.404(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.385(6) . ?
C13 C14 1.420(5) . ?
C14 C15 1.420(6) . ?
C15 C16 1.415(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.358(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.416(6) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 C20 1.425(13) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.534(9) . ?
C21 C22 1.383(11) . ?
C21 C26 1.343(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.395(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.370(9) . ?
C24 C25 1.377(8) . ?
C24 C27 1.462(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.388(10) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.377(6) . ?
C28 C33 1.422(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.403(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.384(6) . ?
C31 C32 1.430(6) . ?
C32 C33 1.421(6) . ?
C33 C34 1.415(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.360(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.407(6) . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C37 C38 1.488(9) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.515(8) . ?
C39 C40 1.390(8) . ?
C39 C44 1.372(9) . ?
C40 H40 0.9300 . ?
C40 C41 1.383(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.374(8) . ?
C42 C43 1.392(7) . ?
C42 C45 1.480(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.394(8) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.379(7) . ?
C46 C51 1.419(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.400(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.369(6) . ?
C49 C50 1.433(6) . ?
C50 C51 1.428(6) . ?
C51 C52 1.412(6) . ?
C52 H52 0.9300 . ?
C52 C53 1.356(7) . ?
C53 H53 0.9300 . ?
C53 C54 1.393(7) . ?
C54 H54 0.9300 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C55 C58 1.515(7) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C56 C58 1.519(7) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C57 C58 1.550(8) . ?
C58 C59 1.544(6) . ?
C59 C60 1.397(6) . ?
C60 H60 0.9300 . ?
C60 C61 1.387(6) . ?
C61 C62 1.538(6) . ?
C62 C63 1.534(7) . ?
C62 C64 1.519(7) . ?
C62 C65 1.522(7) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C66 C69 1.524(10) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C67 C69 1.448(11) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C68 C69 1.487(9) . ?
C69 C70 1.531(7) . ?
C70 C71 1.404(7) . ?
C71 H71 0.9300 . ?
C71 C72 1.390(6) . ?
C72 C73 1.533(6) . ?
C73 C74 1.545(9) . ?
C73 C75 1.509(8) . ?
C73 C76 1.509(8) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?
N8 C80 1.145(13) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C79 C80 1.418(13) . ?

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 Gd1 Gd1 62.592(6) 3_564 3_564 ?
Gd2 Gd1 Gd1 54.648(5) . 3_564 ?
Gd2 Gd1 Gd2 117.240(6) 3_564 . ?
O1 Gd1 Gd1 84.18(6) . 3_564 ?
O1 Gd1 Gd2 35.57(6) . . ?
O1 Gd1 Gd2 140.78(7) . 3_564 ?
O1 Gd1 O2 145.76(9) . . ?
O1 Gd1 O3 143.53(9) . . ?
O1 Gd1 O8 100.79(9) . 3_564 ?
O1 Gd1 O8 69.06(9) . . ?
O1 Gd1 N2 65.70(9) . . ?
O2 Gd1 Gd1 70.32(7) . 3_564 ?
O2 Gd1 Gd2 41.54(6) . 3_564 ?
O2 Gd1 Gd2 110.51(7) . . ?
O2 Gd1 O3 66.48(9) . . ?
O2 Gd1 O8 71.31(9) . 3_564 ?
O2 Gd1 N2 137.84(10) . . ?
O3 Gd1 Gd1 101.42(6) . 3_564 ?
O3 Gd1 Gd2 152.50(7) . . ?
O3 Gd1 Gd2 41.44(6) . 3_564 ?
O3 Gd1 O8 69.53(9) . 3_564 ?
O3 Gd1 N2 77.83(10) . . ?
O4 Gd1 Gd1 164.20(7) . 3_564 ?
O4 Gd1 Gd2 114.46(7) . . ?
O4 Gd1 Gd2 126.74(7) . 3_564 ?
O4 Gd1 O1 81.92(10) . . ?
O4 Gd1 O2 125.41(10) . . ?
O4 Gd1 O3 85.56(9) . . ?
O4 Gd1 O8 141.15(9) . . ?
O4 Gd1 O8 141.64(9) . 3_564 ?
O4 Gd1 N2 70.59(10) . . ?
O5 Gd1 Gd1 115.78(7) . 3_564 ?
O5 Gd1 Gd2 121.82(7) . 3_564 ?
O5 Gd1 Gd2 87.20(7) . . ?
O5 Gd1 O1 90.20(10) . . ?
O5 Gd1 O2 81.25(10) . . ?
O5 Gd1 O3 118.06(10) . . ?
O5 Gd1 O4 71.86(10) . . ?
O5 Gd1 O8 145.57(9) . 3_564 ?
O5 Gd1 O8 82.67(10) . . ?
O5 Gd1 N2 137.57(10) . . ?
O8 Gd1 Gd1 35.30(6) 3_564 3_564 ?
O8 Gd1 Gd1 36.09(6) . 3_564 ?
O8 Gd1 Gd2 83.49(6) 3_564 . ?
O8 Gd1 Gd2 91.50(6) . 3_564 ?
O8 Gd1 Gd2 39.98(6) 3_564 3_564 ?
O8 Gd1 Gd2 33.56(6) . . ?
O8 Gd1 O2 76.96(9) . . ?
O8 Gd1 O3 132.93(9) . . ?
O8 Gd1 O8 71.39(10) . 3_564 ?
O8 Gd1 N2 116.38(9) . . ?
O8 Gd1 N2 75.80(10) 3_564 . ?
N2 Gd1 Gd1 96.80(7) . 3_564 ?
N2 Gd1 Gd2 90.82(7) . . ?
N2 Gd1 Gd2 96.51(7) . 3_564 ?
Gd1 Gd2 Gd1 62.761(6) 3_564 . ?
O1 Gd2 Gd1 91.13(6) . 3_564 ?
O1 Gd2 Gd1 34.86(6) . . ?
O1 Gd2 N4 82.36(10) . 3_564 ?
O1 Gd2 N6 156.54(10) . 3_564 ?
O2 Gd2 Gd1 70.43(6) 3_564 . ?
O2 Gd2 Gd1 41.53(6) 3_564 3_564 ?
O2 Gd2 O1 77.58(9) 3_564 . ?
O2 Gd2 N4 65.26(10) 3_564 3_564 ?
O2 Gd2 N6 105.87(10) 3_564 3_564 ?
O3 Gd2 Gd1 42.21(6) 3_564 3_564 ?
O3 Gd2 Gd1 102.30(6) 3_564 . ?
O3 Gd2 O1 133.33(9) 3_564 . ?
O3 Gd2 O2 67.05(9) 3_564 3_564 ?
O3 Gd2 N4 107.63(11) 3_564 3_564 ?
O3 Gd2 N6 66.37(10) 3_564 3_564 ?
O6 Gd2 Gd1 101.64(7) . . ?
O6 Gd2 Gd1 101.59(7) . 3_564 ?
O6 Gd2 O1 117.41(10) . . ?
O6 Gd2 O2 142.51(9) . 3_564 ?
O6 Gd2 O3 79.80(10) . 3_564 ?
O6 Gd2 N4 145.81(10) . 3_564 ?
O6 Gd2 N6 74.32(11) . 3_564 ?
O7 Gd2 Gd1 107.84(7) . . ?
O7 Gd2 Gd1 168.51(8) . 3_564 ?
O7 Gd2 O1 82.77(10) . . ?
O7 Gd2 O2 144.47(9) . 3_564 ?
O7 Gd2 O3 142.62(10) . 3_564 ?
O7 Gd2 O6 72.99(10) . . ?
O7 Gd2 O8 126.35(10) . . ?
O7 Gd2 N4 83.11(11) . 3_564 ?
O7 Gd2 N6 81.72(11) . 3_564 ?
O8 Gd2 Gd1 34.50(6) . . ?
O8 Gd2 Gd1 42.16(6) . 3_564 ?
O8 Gd2 O1 69.29(9) . . ?
O8 Gd2 O2 73.10(9) . 3_564 ?
O8 Gd2 O3 71.90(9) . 3_564 ?
O8 Gd2 O6 80.56(9) . . ?
O8 Gd2 N4 133.63(10) . 3_564 ?
O8 Gd2 N6 134.14(10) . 3_564 ?
N4 Gd2 Gd1 105.80(8) 3_564 3_564 ?
N4 Gd2 Gd1 108.86(7) 3_564 . ?
N6 Gd2 Gd1 168.33(8) 3_564 . ?
N6 Gd2 Gd1 106.89(8) 3_564 3_564 ?
N6 Gd2 N4 78.40(11) 3_564 3_564 ?
Gd1 O1 Gd2 109.57(10) . . ?
C13 O1 Gd1 118.7(2) . . ?
C13 O1 Gd2 125.3(2) . . ?
Gd1 O2 Gd2 96.93(9) . 3_564 ?
C31 O2 Gd1 143.0(2) . . ?
C31 O2 Gd2 118.8(2) . 3_564 ?
Gd2 O3 Gd1 96.35(9) 3_564 . ?
C49 O3 Gd1 140.5(3) . . ?
C49 O3 Gd2 121.3(2) . 3_564 ?
C59 O4 Gd1 134.0(3) . . ?
C61 O5 Gd1 135.9(3) . . ?
C70 O6 Gd2 134.2(3) . . ?
C72 O7 Gd2 136.9(3) . . ?
Gd1 O8 Gd1 108.61(10) . 3_564 ?
Gd1 O8 H8 109(3) . . ?
Gd1 O8 H8 110(3) 3_564 . ?
Gd2 O8 Gd1 111.94(10) . . ?
Gd2 O8 Gd1 97.86(9) . 3_564 ?
Gd2 O8 H8 118(3) . . ?
C9 N1 C10 119.5(4) . . ?
C14 N2 Gd1 113.2(2) . . ?
C18 N2 Gd1 126.7(3) . . ?
C18 N2 C14 118.5(4) . . ?
C27 N3 C28 118.7(4) . . ?
C32 N4 Gd2 112.7(2) . 3_564 ?
C36 N4 Gd2 126.5(3) . 3_564 ?
C36 N4 C32 118.3(4) . . ?
C45 N5 C46 119.9(5) . . ?
C50 N6 Gd2 115.1(3) . 3_564 ?
C54 N6 Gd2 127.4(3) . 3_564 ?
C54 N6 C50 117.3(4) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2 C1A H1AA 109.5 . . ?
C2 C1A H1AB 109.5 . . ?
C2 C1A H1AC 109.5 . . ?
C1A C2 H2AA 108.2 . . ?
C1A C2 H2AB 108.2 . . ?
C1A C2 C3 116.5(12) . . ?
H2AA C2 H2AB 107.3 . . ?
H2BC C2 H2BD 106.0 . . ?
C3 C2 H2AA 108.2 . . ?
C3 C2 H2AB 108.2 . . ?
C3 C2 H2BC 105.2 . . ?
C3 C2 H2BD 105.2 . . ?
C1B C2 H2BC 105.2 . . ?
C1B C2 H2BD 105.2 . . ?
C1B C2 C3 128.2(16) . . ?
C4 C3 C2 121.1(8) . . ?
C8 C3 C2 122.2(8) . . ?
C8 C3 C4 116.6(6) . . ?
C3 C4 H4 118.8 . . ?
C3 C4 C5 122.4(7) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.8(7) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C9 119.4(5) . . ?
C7 C6 C5 117.4(5) . . ?
C7 C6 C9 123.2(5) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.4(5) . . ?
C8 C7 H7 119.3 . . ?
C3 C8 C7 122.3(6) . . ?
C3 C8 H8A 118.8 . . ?
C7 C8 H8A 118.8 . . ?
N1 C9 C6 122.7(5) . . ?
N1 C9 H9 118.7 . . ?
C6 C9 H9 118.7 . . ?
N1 C10 C15 116.9(4) . . ?
C11 C10 N1 124.8(4) . . ?
C11 C10 C15 118.3(4) . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.7(4) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.6(4) . . ?
C13 C12 H12 119.2 . . ?
O1 C13 C12 123.2(4) . . ?
O1 C13 C14 119.2(3) . . ?
C12 C13 C14 117.5(4) . . ?
N2 C14 C13 116.8(3) . . ?
N2 C14 C15 122.3(4) . . ?
C15 C14 C13 120.9(4) . . ?
C14 C15 C10 119.7(4) . . ?
C16 C15 C10 123.4(4) . . ?
C16 C15 C14 116.9(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.0(4) . . ?
C18 C17 H17 120.5 . . ?
N2 C18 C17 123.2(4) . . ?
N2 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
C19 C20 H20A 107.9 . . ?
C19 C20 H20B 107.9 . . ?
C19 C20 C21 117.5(8) . . ?
H20A C20 H20B 107.2 . . ?
C21 C20 H20A 107.9 . . ?
C21 C20 H20B 107.9 . . ?
C22 C21 C20 121.2(9) . . ?
C26 C21 C20 120.4(8) . . ?
C26 C21 C22 118.4(6) . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.8(8) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(7) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C25 117.3(6) . . ?
C23 C24 C27 123.0(5) . . ?
C25 C24 C27 119.7(6) . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 121.7(7) . . ?
C26 C25 H25 119.2 . . ?
C21 C26 C25 121.0(7) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
N3 C27 C24 122.8(5) . . ?
N3 C27 H27 118.6 . . ?
C24 C27 H27 118.6 . . ?
N3 C28 C33 116.5(4) . . ?
C29 C28 N3 125.2(4) . . ?
C29 C28 C33 118.3(4) . . ?
C28 C29 H29 119.1 . . ?
C28 C29 C30 121.9(4) . . ?
C30 C29 H29 119.1 . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 121.9(4) . . ?
C31 C30 H30 119.0 . . ?
O2 C31 C30 124.0(4) . . ?
O2 C31 C32 118.9(4) . . ?
C30 C31 C32 117.1(4) . . ?
N4 C32 C31 117.1(4) . . ?
N4 C32 C33 121.9(4) . . ?
C33 C32 C31 121.0(4) . . ?
C32 C33 C28 119.7(4) . . ?
C34 C33 C28 123.1(4) . . ?
C34 C33 C32 117.2(4) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.1(4) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.6 . . ?
C34 C35 C36 118.8(4) . . ?
C36 C35 H35 120.6 . . ?
N4 C36 C35 123.6(4) . . ?
N4 C36 H36 118.2 . . ?
C35 C36 H36 118.2 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
C37 C38 H38A 109.2 . . ?
C37 C38 H38B 109.2 . . ?
C37 C38 C39 112.0(5) . . ?
H38A C38 H38B 107.9 . . ?
C39 C38 H38A 109.2 . . ?
C39 C38 H38B 109.2 . . ?
C40 C39 C38 121.1(6) . . ?
C44 C39 C38 121.2(6) . . ?
C44 C39 C40 117.7(5) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 C39 121.2(6) . . ?
C41 C40 H40 119.4 . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 120.9(5) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 C43 118.5(5) . . ?
C41 C42 C45 121.5(5) . . ?
C43 C42 C45 119.9(5) . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.1(6) . . ?
C44 C43 H43 120.0 . . ?
C39 C44 C43 121.6(5) . . ?
C39 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
N5 C45 C42 122.1(5) . . ?
N5 C45 H45 118.9 . . ?
C42 C45 H45 118.9 . . ?
N5 C46 C51 118.1(4) . . ?
C47 C46 N5 123.3(4) . . ?
C47 C46 C51 118.1(4) . . ?
C46 C47 H47 119.0 . . ?
C46 C47 C48 122.0(4) . . ?
C48 C47 H47 119.0 . . ?
C47 C48 H48 119.0 . . ?
C49 C48 C47 122.0(4) . . ?
C49 C48 H48 119.0 . . ?
O3 C49 C48 123.4(4) . . ?
O3 C49 C50 118.9(4) . . ?
C48 C49 C50 117.7(4) . . ?
N6 C50 C49 118.0(4) . . ?
N6 C50 C51 121.8(4) . . ?
C51 C50 C49 120.3(4) . . ?
C46 C51 C50 119.8(4) . . ?
C52 C51 C46 123.4(4) . . ?
C52 C51 C50 116.7(4) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 C51 121.2(4) . . ?
C53 C52 H52 119.4 . . ?
C52 C53 H53 121.4 . . ?
C52 C53 C54 117.2(4) . . ?
C54 C53 H53 121.4 . . ?
N6 C54 C53 125.7(5) . . ?
N6 C54 H54 117.2 . . ?
C53 C54 H54 117.2 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C58 C55 H55A 109.5 . . ?
C58 C55 H55B 109.5 . . ?
C58 C55 H55C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C56 H56A 109.5 . . ?
C58 C56 H56B 109.5 . . ?
C58 C56 H56C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
C55 C58 C56 109.7(5) . . ?
C55 C58 C57 108.4(5) . . ?
C55 C58 C59 111.1(4) . . ?
C56 C58 C57 109.1(5) . . ?
C56 C58 C59 111.4(4) . . ?
C59 C58 C57 107.1(4) . . ?
O4 C59 C58 117.3(4) . . ?
O4 C59 C60 123.8(4) . . ?
C60 C59 C58 118.9(4) . . ?
C59 C60 H60 117.4 . . ?
C61 C60 C59 125.1(4) . . ?
C61 C60 H60 117.4 . . ?
O5 C61 C60 123.8(4) . . ?
O5 C61 C62 115.2(4) . . ?
C60 C61 C62 121.0(4) . . ?
C63 C62 C61 113.3(4) . . ?
C64 C62 C61 107.5(4) . . ?
C64 C62 C63 109.2(4) . . ?
C64 C62 C65 109.7(4) . . ?
C65 C62 C61 108.3(4) . . ?
C65 C62 C63 108.8(4) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C69 C66 H66A 109.5 . . ?
C69 C66 H66B 109.5 . . ?
C69 C66 H66C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C67 H67A 109.5 . . ?
C69 C67 H67B 109.5 . . ?
C69 C67 H67C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C69 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
C69 C68 H68C 109.5 . . ?
C66 C69 C70 108.6(5) . . ?
C67 C69 C66 107.0(8) . . ?
C67 C69 C68 117.7(8) . . ?
C67 C69 C70 107.3(5) . . ?
C68 C69 C66 102.0(6) . . ?
C68 C69 C70 113.6(5) . . ?
O6 C70 C69 116.9(4) . . ?
O6 C70 C71 123.5(4) . . ?
C71 C70 C69 119.5(4) . . ?
C70 C71 H71 117.1 . . ?
C72 C71 C70 125.7(4) . . ?
C72 C71 H71 117.1 . . ?
O7 C72 C71 123.2(4) . . ?
O7 C72 C73 115.1(4) . . ?
C71 C72 C73 121.7(4) . . ?
C72 C73 C74 106.5(5) . . ?
C75 C73 C72 114.5(5) . . ?
C75 C73 C74 107.8(6) . . ?
C75 C73 C76 110.6(5) . . ?
C76 C73 C72 108.9(5) . . ?
C76 C73 C74 108.4(5) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C2 C1B H1BA 109.5 . . ?
C2 C1B H1BB 109.5 . . ?
C2 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
C80 C79 H79C 109.5 . . ?
N8 C80 C79 178.2(15) . . ?

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
Gd1 O1 C13 C12 156.6(3) . . . . ?
Gd1 O1 C13 C14 -25.3(5) . . . . ?
Gd1 O2 C31 C30 -7.9(7) . . . . ?
Gd1 O2 C31 C32 171.8(3) . . . . ?
Gd1 O3 C49 C48 26.5(7) . . . . ?
Gd1 O3 C49 C50 -154.1(3) . . . . ?
Gd1 O4 C59 C58 156.0(3) . . . . ?
Gd1 O4 C59 C60 -22.3(7) . . . . ?
Gd1 O5 C61 C60 14.3(7) . . . . ?
Gd1 O5 C61 C62 -165.7(3) . . . . ?
Gd1 N2 C14 C13 13.0(4) . . . . ?
Gd1 N2 C14 C15 -166.2(3) . . . . ?
Gd1 N2 C18 C17 164.4(4) . . . . ?
Gd2 O1 C13 C12 -54.6(5) . . . . ?
Gd2 O1 C13 C14 123.5(3) . . . . ?
Gd2 O2 C31 C30 155.7(3) 3_564 . . . ?
Gd2 O2 C31 C32 -24.6(4) 3_564 . . . ?
Gd2 O3 C49 C48 -173.2(4) 3_564 . . . ?
Gd2 O3 C49 C50 6.3(5) 3_564 . . . ?
Gd2 O6 C70 C69 -156.1(4) . . . . ?
Gd2 O6 C70 C71 21.5(7) . . . . ?
Gd2 O7 C72 C71 3.6(8) . . . . ?
Gd2 O7 C72 C73 -174.7(3) . . . . ?
Gd2 N4 C32 C31 17.0(4) 3_564 . . . ?
Gd2 N4 C32 C33 -161.3(3) 3_564 . . . ?
Gd2 N4 C36 C35 161.7(3) 3_564 . . . ?
Gd2 N6 C50 C49 -1.5(5) 3_564 . . . ?
Gd2 N6 C50 C51 179.6(3) 3_564 . . . ?
Gd2 N6 C54 C53 -178.5(4) 3_564 . . . ?
O1 C13 C14 N2 6.6(5) . . . . ?
O1 C13 C14 C15 -174.2(4) . . . . ?
O2 C31 C32 N4 3.3(5) . . . . ?
O2 C31 C32 C33 -178.4(4) . . . . ?
O3 C49 C50 N6 -2.9(6) . . . . ?
O3 C49 C50 C51 176.0(4) . . . . ?
O4 C59 C60 C61 1.2(8) . . . . ?
O5 C61 C62 C63 177.9(4) . . . . ?
O5 C61 C62 C64 57.2(5) . . . . ?
O5 C61 C62 C65 -61.3(5) . . . . ?
O6 C70 C71 C72 -1.6(8) . . . . ?
O7 C72 C73 C74 68.6(6) . . . . ?
O7 C72 C73 C75 -172.4(6) . . . . ?
O7 C72 C73 C76 -48.1(6) . . . . ?
N1 C10 C11 C12 -176.9(4) . . . . ?
N1 C10 C15 C14 176.1(4) . . . . ?
N1 C10 C15 C16 -3.5(6) . . . . ?
N2 C14 C15 C10 -179.7(4) . . . . ?
N2 C14 C15 C16 -0.1(6) . . . . ?
N3 C28 C29 C30 -178.8(4) . . . . ?
N3 C28 C33 C32 -177.9(4) . . . . ?
N3 C28 C33 C34 -0.6(6) . . . . ?
N4 C32 C33 C28 173.8(4) . . . . ?
N4 C32 C33 C34 -3.6(6) . . . . ?
N5 C46 C47 C48 171.1(5) . . . . ?
N5 C46 C51 C50 -171.7(5) . . . . ?
N5 C46 C51 C52 10.1(8) . . . . ?
N6 C50 C51 C46 -179.3(4) . . . . ?
N6 C50 C51 C52 -1.0(7) . . . . ?
C1A C2 C3 C4 -65.2(18) . . . . ?
C1A C2 C3 C8 117.5(15) . . . . ?
C2 C3 C4 C5 179.6(10) . . . . ?
C2 C3 C8 C7 179.5(9) . . . . ?
C3 C4 C5 C6 1.6(16) . . . . ?
C4 C3 C8 C7 2.1(13) . . . . ?
C4 C5 C6 C7 0.6(12) . . . . ?
C4 C5 C6 C9 -179.2(8) . . . . ?
C5 C6 C7 C8 -1.4(9) . . . . ?
C5 C6 C9 N1 176.8(6) . . . . ?
C6 C7 C8 C3 0.1(11) . . . . ?
C7 C6 C9 N1 -3.0(8) . . . . ?
C8 C3 C4 C5 -2.9(16) . . . . ?
C9 N1 C10 C11 27.3(7) . . . . ?
C9 N1 C10 C15 -154.6(4) . . . . ?
C9 C6 C7 C8 178.4(6) . . . . ?
C10 N1 C9 C6 -177.6(4) . . . . ?
C10 C11 C12 C13 0.4(7) . . . . ?
C10 C15 C16 C17 179.2(4) . . . . ?
C11 C10 C15 C14 -5.6(6) . . . . ?
C11 C10 C15 C16 174.8(4) . . . . ?
C11 C12 C13 O1 173.3(4) . . . . ?
C11 C12 C13 C14 -4.9(6) . . . . ?
C12 C13 C14 N2 -175.2(4) . . . . ?
C12 C13 C14 C15 4.0(6) . . . . ?
C13 C14 C15 C10 1.1(6) . . . . ?
C13 C14 C15 C16 -179.3(4) . . . . ?
C14 N2 C18 C17 -0.2(7) . . . . ?
C14 C15 C16 C17 -0.4(6) . . . . ?
C15 C10 C11 C12 4.9(7) . . . . ?
C15 C16 C17 C18 0.6(7) . . . . ?
C16 C17 C18 N2 -0.3(8) . . . . ?
C18 N2 C14 C13 179.6(4) . . . . ?
C18 N2 C14 C15 0.4(6) . . . . ?
C19 C20 C21 C22 -50.8(14) . . . . ?
C19 C20 C21 C26 129.1(11) . . . . ?
C20 C21 C22 C23 -178.3(8) . . . . ?
C20 C21 C26 C25 178.0(8) . . . . ?
C21 C22 C23 C24 0.0(12) . . . . ?
C22 C21 C26 C25 -2.1(12) . . . . ?
C22 C23 C24 C25 -1.5(10) . . . . ?
C22 C23 C24 C27 177.3(6) . . . . ?
C23 C24 C25 C26 1.2(10) . . . . ?
C23 C24 C27 N3 -3.0(8) . . . . ?
C24 C25 C26 C21 0.6(12) . . . . ?
C25 C24 C27 N3 175.8(5) . . . . ?
C26 C21 C22 C23 1.8(12) . . . . ?
C27 N3 C28 C29 -37.9(7) . . . . ?
C27 N3 C28 C33 144.4(4) . . . . ?
C27 C24 C25 C26 -177.6(6) . . . . ?
C28 N3 C27 C24 -178.8(4) . . . . ?
C28 C29 C30 C31 -2.0(7) . . . . ?
C28 C33 C34 C35 -175.1(4) . . . . ?
C29 C28 C33 C32 4.2(6) . . . . ?
C29 C28 C33 C34 -178.5(4) . . . . ?
C29 C30 C31 O2 -178.4(4) . . . . ?
C29 C30 C31 C32 1.9(6) . . . . ?
C30 C31 C32 N4 -177.0(4) . . . . ?
C30 C31 C32 C33 1.3(6) . . . . ?
C31 C32 C33 C28 -4.4(6) . . . . ?
C31 C32 C33 C34 178.2(4) . . . . ?
C32 N4 C36 C35 0.9(7) . . . . ?
C32 C33 C34 C35 2.2(6) . . . . ?
C33 C28 C29 C30 -1.1(7) . . . . ?
C33 C34 C35 C36 0.5(7) . . . . ?
C34 C35 C36 N4 -2.2(7) . . . . ?
C36 N4 C32 C31 -179.6(4) . . . . ?
C36 N4 C32 C33 2.1(6) . . . . ?
C37 C38 C39 C40 -85.4(8) . . . . ?
C37 C38 C39 C44 92.7(8) . . . . ?
C38 C39 C40 C41 179.0(6) . . . . ?
C38 C39 C44 C43 -178.3(6) . . . . ?
C39 C40 C41 C42 -0.3(9) . . . . ?
C40 C39 C44 C43 -0.2(10) . . . . ?
C40 C41 C42 C43 -1.0(9) . . . . ?
C40 C41 C42 C45 174.5(5) . . . . ?
C41 C42 C43 C44 1.7(10) . . . . ?
C41 C42 C45 N5 10.7(9) . . . . ?
C42 C43 C44 C39 -1.1(11) . . . . ?
C43 C42 C45 N5 -173.9(6) . . . . ?
C44 C39 C40 C41 0.9(9) . . . . ?
C45 N5 C46 C47 40.0(9) . . . . ?
C45 N5 C46 C51 -147.7(5) . . . . ?
C45 C42 C43 C44 -173.9(6) . . . . ?
C46 N5 C45 C42 -167.9(5) . . . . ?
C46 C47 C48 C49 -1.6(9) . . . . ?
C46 C51 C52 C53 176.0(5) . . . . ?
C47 C46 C51 C50 1.0(8) . . . . ?
C47 C46 C51 C52 -177.2(5) . . . . ?
C47 C48 C49 O3 -176.2(5) . . . . ?
C47 C48 C49 C50 4.4(7) . . . . ?
C48 C49 C50 N6 176.6(4) . . . . ?
C48 C49 C50 C51 -4.5(7) . . . . ?
C49 C50 C51 C46 1.9(7) . . . . ?
C49 C50 C51 C52 -179.8(5) . . . . ?
C50 N6 C54 C53 -2.6(7) . . . . ?
C50 C51 C52 C53 -2.2(8) . . . . ?
C51 C46 C47 C48 -1.2(9) . . . . ?
C51 C52 C53 C54 2.9(8) . . . . ?
C52 C53 C54 N6 -0.5(8) . . . . ?
C54 N6 C50 C49 -177.9(4) . . . . ?
C54 N6 C50 C51 3.2(6) . . . . ?
C55 C58 C59 O4 7.4(7) . . . . ?
C55 C58 C59 C60 -174.2(5) . . . . ?
C56 C58 C59 O4 130.0(5) . . . . ?
C56 C58 C59 C60 -51.6(6) . . . . ?
C57 C58 C59 O4 -110.8(5) . . . . ?
C57 C58 C59 C60 67.6(6) . . . . ?
C58 C59 C60 C61 -177.2(5) . . . . ?
C59 C60 C61 O5 3.1(8) . . . . ?
C59 C60 C61 C62 -176.9(5) . . . . ?
C60 C61 C62 C63 -2.0(6) . . . . ?
C60 C61 C62 C64 -122.8(5) . . . . ?
C60 C61 C62 C65 118.7(5) . . . . ?
C66 C69 C70 O6 -38.7(8) . . . . ?
C66 C69 C70 C71 143.7(6) . . . . ?
C67 C69 C70 O6 76.7(9) . . . . ?
C67 C69 C70 C71 -100.9(8) . . . . ?
C68 C69 C70 O6 -151.4(6) . . . . ?
C68 C69 C70 C71 30.9(9) . . . . ?
C69 C70 C71 C72 175.9(5) . . . . ?
C70 C71 C72 O7 -10.7(8) . . . . ?
C70 C71 C72 C73 167.5(5) . . . . ?
C71 C72 C73 C74 -109.8(6) . . . . ?
C71 C72 C73 C75 9.2(8) . . . . ?
C71 C72 C73 C76 133.5(6) . . . . ?
C1B C2 C3 C4 22(3) . . . . ?
C1B C2 C3 C8 -156(2) . . . . ?

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 1947268'
loop_
_audit_author_name
_audit_author_address
'ming fang'
;Hebei Normal University of Science and Technology
China
;
_audit_update_record             
;
2019-10-14 deposited with the CCDC.	2019-11-19 downloaded from the CCDC.
;
_audit_creation_date             2019-10-13
_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         
'C176 H168 Gd4 N12 O16, 2(C H2 Cl2), 8(C2 H3 N)'
_chemical_formula_sum            'C194 H196 Cl4 Gd4 N20 O16'
_chemical_formula_weight         3834.50
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   16.9504(9)
_cell_length_b                   17.2420(9)
_cell_length_c                   17.9310(9)
_cell_angle_alpha                117.432(2)
_cell_angle_beta                 90.789(2)
_cell_angle_gamma                104.152(2)
_cell_volume                     4461.2(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.796
_shelx_estimated_absorpt_T_min   0.655
_exptl_absorpt_coefficient_mu    1.595
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0771 before and 0.0585 after correction.
The Ratio of minimum to maximum transmission is 0.7715.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.29
_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  0.0454
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            73617
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.463
_diffrn_reflns_theta_min         2.277
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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                13261
_reflns_number_total             18364
_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       'Bruker XSCANS'
_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         2.260
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1092
_refine_ls_number_reflns         18364
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1049P)²+3.7566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1700
_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
 C63, C65
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C63, C2AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C2AA, C65, C63, C64
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
C64 \\sim C65 \\sim C63 \\sim C2AA: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C65) \\sim Ueq, Uanis(C63) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C88(H88A,H88B)
4.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C38(H38), C81(H81), C37(H37), C33(H33), C35(H35), C9(H9), C87(H87),
 C20(H20), C44(H44), C74(H74), C8(H8A), C61(H61), C80(H80), C3(H3), C42(H42),
 C34(H34), C43(H43), C86(H86), C2(H2), C15(H15), C21(H21), C23(H23), C25(H25),
 C73(H73), C66(H66), C85(H85), C13(H13), C24(H24), C5(H5), C78(H78), C27(H27),
 C12(H12), C30(H30), C11(H11), C26(H26), C70(H70), C76(H76), C31(H31), C22(H22),
  C6(H6), C67(H67), C50(H50), C1(H1), C77(H77), C69(H69), C68(H68)
4.c Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C54(H54A,H54B,H54C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C89(H89A,H89B,H89C), C57(H57A,H57B,H57C), C95(H95A,H95B,H95C), C45(H45A,
 H45B,H45C), C56(H56A,H56B,H56C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C),
 C65(H65A,H65B,H65C), C63(H63A,H63B,H63C), C93(H93A,H93B,H93C), C91(H91A,H91B,
 H91C), C64(H64A,H64B,H64C)
;
_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
Gd1 Gd 0.88843(2) 1.01550(2) 0.51287(2) 0.04863(9) Uani 1 1 d . . . . .
Gd2 Gd 0.91425(2) 0.79825(2) 0.46623(2) 0.04974(9) Uani 1 1 d . . . . .
O3 O 0.9402(2) 1.1356(3) 0.4800(2) 0.0514(8) Uani 1 1 d . . . . .
O1 O 0.9190(2) 0.9404(3) 0.5887(2) 0.0519(8) Uani 1 1 d . . . . .
O2 O 0.8035(2) 0.8589(3) 0.4569(3) 0.0535(9) Uani 1 1 d . . . . .
O8 O 0.9684(3) 0.9123(3) 0.4310(3) 0.0499(9) Uani 1 1 d . . . . .
O7 O 0.7632(2) 1.0491(3) 0.5022(3) 0.0577(9) Uani 1 1 d . . . . .
Cl14 Cl 0.6421(3) 0.6729(3) 0.0047(3) 0.1721(16) Uani 1 1 d . . . . .
O6 O 0.8720(3) 1.1183(3) 0.6479(2) 0.0559(9) Uani 1 1 d . . . . .
O5 O 0.9501(3) 0.6636(3) 0.4143(3) 0.0574(9) Uani 1 1 d . . . . .
Cl20 Cl 0.4868(3) 0.5628(3) -0.0993(3) 0.187(2) Uani 1 1 d . . . . .
N1 N 1.0578(3) 0.9869(4) 0.8968(3) 0.0565(11) Uani 1 1 d . . . . .
N2 N 0.9136(3) 0.7944(3) 0.6074(3) 0.0553(11) Uani 1 1 d . . . . .
N5 N 0.7797(3) 1.1174(4) 0.1945(3) 0.0576(11) Uani 1 1 d . . . . .
N3 N 0.4852(3) 0.6240(4) 0.3327(4) 0.0646(13) Uani 1 1 d . . . . .
C16 C 0.9839(3) 1.0415(4) 0.7335(4) 0.0535(12) Uani 1 1 d . . . . .
H16 H 0.982089 1.093940 0.729212 0.064 Uiso 1 1 calc R . . . .
N4 N 0.7717(3) 0.6870(4) 0.4360(3) 0.0569(11) Uani 1 1 d . . . . .
N6 N 0.8439(3) 0.9744(3) 0.3577(3) 0.0529(10) Uani 1 1 d . . . . .
C17 C 0.9500(3) 0.9552(4) 0.6636(3) 0.0514(12) Uani 1 1 d . . . . .
N10 N 0.7607(7) 0.4933(8) 0.5469(7) 0.121(3) Uani 1 1 d . . . . .
C38 C 0.6622(4) 0.8341(4) 0.4113(4) 0.0579(13) Uani 1 1 d . . . . .
H38 H 0.672444 0.894689 0.420307 0.069 Uiso 1 1 calc R . . . .
C18 C 0.9472(3) 0.8798(4) 0.6767(4) 0.0510(12) Uani 1 1 d . . . . .
C83 C 0.8505(3) 1.0495(4) 0.3476(4) 0.0503(11) Uani 1 1 d . . . . .
C81 C 0.9008(4) 1.2129(4) 0.4106(4) 0.0585(14) Uani 1 1 d . . . . .
H81 H 0.929859 1.270615 0.456319 0.070 Uiso 1 1 calc R . . . .
C14 C 1.0200(4) 0.9792(4) 0.8210(4) 0.0549(13) Uani 1 1 d . . . . .
C82 C 0.8984(4) 1.1354(4) 0.4152(4) 0.0532(12) Uani 1 1 d . . . . .
C32 C 0.3629(4) 0.5568(4) 0.2292(4) 0.0607(14) Uani 1 1 d . . . . .
C37 C 0.5826(4) 0.7747(4) 0.3797(4) 0.0594(14) Uani 1 1 d . . . . .
H37 H 0.540177 0.795765 0.366856 0.071 Uiso 1 1 calc R . . . .
C58 C 0.7984(5) 1.3042(5) 0.8107(5) 0.078(2) Uani 1 1 d . . . . .
H58A H 0.807086 1.344389 0.784988 0.117 Uiso 1 1 calc GR . . . .
H58B H 0.814206 1.340961 0.872447 0.117 Uiso 1 1 calc GR . . . .
H58C H 0.740259 1.269619 0.797708 0.117 Uiso 1 1 calc GR . . . .
C19 C 0.9792(4) 0.8899(4) 0.7551(4) 0.0537(12) Uani 1 1 d . . . . .
C33 C 0.3256(4) 0.5535(5) 0.1582(4) 0.0641(15) Uani 1 1 d . . . . .
H33 H 0.352838 0.592933 0.137252 0.077 Uiso 1 1 calc R . . . .
C35 C 0.4455(4) 0.6194(5) 0.2688(4) 0.0641(15) Uani 1 1 d . . . . .
H35 H 0.470441 0.658057 0.246229 0.077 Uiso 1 1 calc R . . . .
C36 C 0.5640(4) 0.6868(5) 0.3667(4) 0.0594(14) Uani 1 1 d . . . . .
C54 C 0.9547(8) 0.4317(7) 0.2629(6) 0.139(5) Uani 1 1 d . . . . .
H54A H 0.895045 0.406560 0.256545 0.208 Uiso 1 1 calc GR . . . .
H54B H 0.982444 0.390260 0.267713 0.208 Uiso 1 1 calc GR . . . .
H54C H 0.968660 0.438827 0.213073 0.208 Uiso 1 1 calc GR . . . .
C84 C 0.8098(3) 1.0449(4) 0.2752(4) 0.0529(12) Uani 1 1 d . . . . .
C9 C 1.1346(4) 1.0135(4) 1.0560(4) 0.0566(13) Uani 1 1 d . . . . .
H9 H 1.082214 0.969692 1.033683 0.068 Uiso 1 1 calc R . . . .
C87 C 0.7993(4) 0.8946(4) 0.2965(4) 0.0550(13) Uani 1 1 d . . . . .
H87 H 0.795599 0.841988 0.302553 0.066 Uiso 1 1 calc R . . . .
C20 C 0.9694(4) 0.8108(4) 0.7629(4) 0.0589(14) Uani 1 1 d . . . . .
H20 H 0.989585 0.815482 0.814886 0.071 Uiso 1 1 calc R . . . .
C28 C 0.1247(4) 0.3712(5) 0.1038(4) 0.0618(14) Uani 1 1 d . . . . .
C44 C 0.7553(5) 0.6023(4) 0.4219(4) 0.0677(18) Uani 1 1 d . . . . .
H44 H 0.799478 0.583248 0.434360 0.081 Uiso 1 1 calc R . . . .
C10 C 1.1643(4) 1.0659(4) 1.0179(4) 0.0579(13) Uani 1 1 d . . . . .
C74 C 0.7114(4) 1.0957(4) 0.0341(4) 0.0611(14) Uani 1 1 d . . . . .
H74 H 0.705977 1.039985 0.035003 0.073 Uiso 1 1 calc R . . . .
C41 C 0.6266(4) 0.6555(4) 0.3877(4) 0.0578(13) Uani 1 1 d . . . . .
C46 C 0.7920(6) 0.5103(5) 0.1101(5) 0.092(3) Uani 1 1 d . . . . .
H46A H 0.844477 0.502049 0.090509 0.138 Uiso 1 1 calc GR . . . .
H46B H 0.752165 0.495478 0.061961 0.138 Uiso 1 1 calc GR . . . .
H46C H 0.771067 0.469990 0.134303 0.138 Uiso 1 1 calc GR . . . .
C39 C 0.7267(4) 0.8059(4) 0.4298(3) 0.0534(12) Uani 1 1 d . . . . .
C8 C 1.1797(4) 1.0234(4) 1.1262(4) 0.0569(13) Uani 1 1 d . . . . .
H8A H 1.158189 0.985438 1.150509 0.068 Uiso 1 1 calc R . . . .
C61 C 0.7650(4) 1.1771(5) 0.6318(4) 0.0653(16) Uani 1 1 d . . . . .
H61 H 0.740191 1.224925 0.659481 0.078 Uiso 1 1 calc R . . . .
C80 C 0.8604(4) 1.2076(4) 0.3384(4) 0.0605(14) Uani 1 1 d . . . . .
H80 H 0.861994 1.262545 0.337390 0.073 Uiso 1 1 calc R . . . .
C3 C 1.2670(4) 1.0714(5) 1.2937(4) 0.0629(15) Uani 1 1 d . . . . .
H3 H 1.208716 1.048956 1.285431 0.075 Uiso 1 1 calc R . . . .
C75 C 0.7623(4) 1.1748(5) 0.0980(4) 0.0635(15) Uani 1 1 d . . . . .
C42 C 0.6140(4) 0.5664(5) 0.3744(4) 0.0646(15) Uani 1 1 d . . . . .
H42 H 0.560376 0.524944 0.354291 0.078 Uiso 1 1 calc R . . . .
C62 C 0.7350(4) 1.1147(5) 0.5465(4) 0.0605(14) Uani 1 1 d . . . . .
C34 C 0.2493(4) 0.4936(5) 0.1177(4) 0.0618(14) Uani 1 1 d . . . . .
H34 H 0.224678 0.492360 0.069079 0.074 Uiso 1 1 calc R . . . .
C40 C 0.7076(4) 0.7150(4) 0.4183(4) 0.0537(12) Uani 1 1 d . . . . .
C2AA C 0.6618(5) 1.1230(7) 0.5027(5) 0.086(2) Uani 1 1 d . U . . .
C43 C 0.6788(4) 0.5388(5) 0.3903(4) 0.0665(16) Uani 1 1 d . . . . .
H43 H 0.671355 0.478039 0.379958 0.080 Uiso 1 1 calc R . . . .
C86 C 0.7567(4) 0.8840(4) 0.2224(4) 0.0593(14) Uani 1 1 d . . . . .
H86 H 0.724445 0.825619 0.180183 0.071 Uiso 1 1 calc R . . . .
C29 C 0.2074(4) 0.4348(4) 0.1467(4) 0.0595(14) Uani 1 1 d . . . . .
C49 C 0.8599(4) 0.6393(4) 0.2607(4) 0.0596(14) Uani 1 1 d . . . . .
C59 C 0.8513(4) 1.2380(5) 0.7748(4) 0.0622(15) Uani 1 1 d . . . . .
C79 C 0.8190(4) 1.1265(4) 0.2697(4) 0.0553(13) Uani 1 1 d . . . . .
C2 C 1.3135(5) 1.0794(5) 1.3634(4) 0.0705(17) Uani 1 1 d . . . . .
H2 H 1.287218 1.061309 1.401587 0.085 Uiso 1 1 calc R . . . .
C15 C 1.0199(4) 1.0525(4) 0.8091(4) 0.0560(13) Uani 1 1 d . . . . .
H15 H 1.045245 1.112311 0.853802 0.067 Uiso 1 1 calc R . . . .
C21 C 0.9307(4) 0.7266(5) 0.6957(4) 0.0644(15) Uani 1 1 d . . . . .
H21 H 0.921342 0.673077 0.701308 0.077 Uiso 1 1 calc R . . . .
C23 C 0.1040(4) 0.2834(5) 0.0936(4) 0.0668(16) Uani 1 1 d . . . . .
H23 H 0.143199 0.264496 0.114692 0.080 Uiso 1 1 calc R . . . .
C52 C 0.9820(5) 0.5222(5) 0.3408(4) 0.0697(17) Uani 1 1 d . . . . .
C60 C 0.8286(4) 1.1739(4) 0.6790(4) 0.0591(14) Uani 1 1 d . . . . .
C25 C -0.0289(4) 0.2488(5) 0.0220(4) 0.0735(18) Uani 1 1 d . . . . .
H25 H -0.081010 0.206757 -0.006833 0.088 Uiso 1 1 calc R . . . .
C73 C 0.6677(4) 1.0953(5) -0.0317(4) 0.0593(14) Uani 1 1 d . . . . .
H73 H 0.633461 1.039286 -0.075655 0.071 Uiso 1 1 calc R . . . .
C66 C 0.6046(5) 1.1079(5) -0.1854(4) 0.0705(17) Uani 1 1 d . . . . .
H66 H 0.632485 1.062129 -0.202634 0.085 Uiso 1 1 calc R . . . .
C85 C 0.7629(4) 0.9580(4) 0.2129(4) 0.0574(13) Uani 1 1 d . . . . .
H85 H 0.735138 0.951513 0.163125 0.069 Uiso 1 1 calc R . . . .
C13 C 1.1211(4) 1.0531(5) 0.9391(4) 0.0609(14) Uani 1 1 d . . . . .
H13 H 1.141385 1.095752 0.919452 0.073 Uiso 1 1 calc R . . . .
C24 C 0.0275(4) 0.2232(5) 0.0534(4) 0.0695(17) Uani 1 1 d . . . . .
H24 H 0.014216 0.163693 0.047654 0.083 Uiso 1 1 calc R . . . .
C7 C 1.2557(4) 1.0875(4) 1.1618(4) 0.0557(13) Uani 1 1 d . . . . .
C4 C 1.3054(4) 1.0962(4) 1.2359(4) 0.0575(13) Uani 1 1 d . . . . .
C5 C 1.3907(4) 1.1299(5) 1.2497(4) 0.0634(15) Uani 1 1 d . . . . .
H5 H 1.417594 1.147059 1.211246 0.076 Uiso 1 1 calc R . . . .
C47 C 0.8411(4) 0.6732(5) 0.1403(4) 0.0669(16) Uani 1 1 d . . . . .
H47A H 0.892521 0.661828 0.119689 0.100 Uiso 1 1 calc GR . . . .
H47B H 0.852082 0.736819 0.184402 0.100 Uiso 1 1 calc GR . . . .
H47C H 0.801723 0.661094 0.093088 0.100 Uiso 1 1 calc GR . . . .
C51 C 0.9389(4) 0.5925(4) 0.3431(4) 0.0577(13) Uani 1 1 d . . . . .
C78 C 0.8044(4) 1.1777(5) 0.1719(4) 0.0661(16) Uani 1 1 d . . . . .
H78 H 0.851981 1.226829 0.203994 0.079 Uiso 1 1 calc R . . . .
C27 C 0.0665(4) 0.3962(5) 0.0709(4) 0.0681(16) Uani 1 1 d . . . . .
H27 H 0.079705 0.455176 0.075418 0.082 Uiso 1 1 calc R . . . .
C72 C 0.6731(4) 1.1766(4) -0.0346(4) 0.0610(14) Uani 1 1 d . . . . .
C12 C 1.2852(4) 1.1431(5) 1.1254(4) 0.0627(15) Uani 1 1 d . . . . .
H12 H 1.336441 1.188773 1.149581 0.075 Uiso 1 1 calc R . . . .
C30 C 0.2458(4) 0.4393(5) 0.2182(4) 0.0677(16) Uani 1 1 d . . . . .
H30 H 0.218390 0.401137 0.240314 0.081 Uiso 1 1 calc R . . . .
C11 C 1.2399(4) 1.1321(5) 1.0536(4) 0.0619(14) Uani 1 1 d . . . . .
H11 H 1.260826 1.169975 1.028977 0.074 Uiso 1 1 calc R . . . .
C71 C 0.6196(4) 1.1766(5) -0.1010(4) 0.0635(15) Uani 1 1 d . . . . .
C26 C -0.0104(4) 0.3363(6) 0.0319(5) 0.0745(18) Uani 1 1 d . . . . .
H26 H -0.050553 0.354910 0.011837 0.089 Uiso 1 1 calc R . . . .
C89 C 0.5684(6) 1.0141(8) 0.1334(7) 0.108(3) Uani 1 1 d . . . . .
H89A H 0.555035 1.064908 0.130411 0.163 Uiso 1 1 calc GR . . . .
H89B H 0.626115 1.033203 0.158420 0.163 Uiso 1 1 calc GR . . . .
H89C H 0.532918 0.995999 0.168624 0.163 Uiso 1 1 calc GR . . . .
C70 C 0.5794(5) 1.2425(6) -0.0795(5) 0.078(2) Uani 1 1 d . . . . .
H70 H 0.590359 1.290948 -0.022761 0.094 Uiso 1 1 calc R . . . .
C96 C 0.6111(7) 0.6504(6) 0.6525(7) 0.098(3) Uani 1 1 d . . . . .
N7 N 0.5480(7) 0.8787(7) -0.0159(9) 0.156(5) Uani 1 1 d . . . . .
C76 C 0.7719(5) 1.2548(5) 0.0927(5) 0.0764(19) Uani 1 1 d . . . . .
H76 H 0.809501 1.309811 0.134444 0.092 Uiso 1 1 calc R . . . .
C57 C 0.8379(4) 1.1788(5) 0.8189(4) 0.0665(16) Uani 1 1 d . . . . .
H57A H 0.851678 1.217982 0.880527 0.100 Uiso 1 1 calc GR . . . .
H57B H 0.873192 1.137985 0.799481 0.100 Uiso 1 1 calc GR . . . .
H57C H 0.780140 1.142547 0.804836 0.100 Uiso 1 1 calc GR . . . .
C95 C 0.6837(7) 0.6846(7) 0.6244(7) 0.112(3) Uani 1 1 d . . . . .
H95A H 0.710244 0.636099 0.595453 0.168 Uiso 1 1 calc GR . . . .
H95B H 0.721807 0.735738 0.673507 0.168 Uiso 1 1 calc GR . . . .
H95C H 0.668817 0.705264 0.585043 0.168 Uiso 1 1 calc GR . . . .
C45 C 0.7205(4) 0.6211(5) 0.2008(5) 0.0760(19) Uani 1 1 d . . . . .
H45A H 0.685652 0.609405 0.150539 0.114 Uiso 1 1 calc GR . . . .
H45B H 0.726857 0.683428 0.245902 0.114 Uiso 1 1 calc GR . . . .
H45C H 0.694760 0.577895 0.220587 0.114 Uiso 1 1 calc GR . . . .
C31 C 0.3229(4) 0.4984(5) 0.2577(5) 0.0706(17) Uani 1 1 d . . . . .
H31 H 0.348606 0.498611 0.305247 0.085 Uiso 1 1 calc R . . . .
C22 C 0.9056(4) 0.7222(4) 0.6188(4) 0.0589(14) Uani 1 1 d . . . . .
H22 H 0.881264 0.663749 0.571655 0.071 Uiso 1 1 calc R . . . .
C6 C 1.4365(4) 1.1388(5) 1.3187(5) 0.0712(17) Uani 1 1 d . . . . .
H6 H 1.494670 1.162106 1.327379 0.085 Uiso 1 1 calc R . . . .
C48 C 0.8047(4) 0.6096(4) 0.1780(4) 0.0639(15) Uani 1 1 d . . . . .
C67 C 0.5494(6) 1.1060(6) -0.2441(5) 0.085(2) Uani 1 1 d . . . . .
H67 H 0.539725 1.059080 -0.301483 0.102 Uiso 1 1 calc R . . . .
C50 C 0.8916(4) 0.5746(4) 0.2696(4) 0.0625(15) Uani 1 1 d . . . . .
H50 H 0.879735 0.515153 0.222494 0.075 Uiso 1 1 calc R . . . .
C1 C 1.3983(5) 1.1138(5) 1.3759(4) 0.0729(18) Uani 1 1 d . . . . .
H1 H 1.430368 1.120476 1.423481 0.087 Uiso 1 1 calc R . . . .
C94 C 0.6947(8) 0.4461(7) 0.5245(7) 0.098(3) Uani 1 1 d . . . . .
C77 C 0.7272(5) 1.2554(5) 0.0270(4) 0.0746(18) Uani 1 1 d . . . . .
H77 H 0.734208 1.310714 0.024993 0.089 Uiso 1 1 calc R . . . .
C69 C 0.5229(6) 1.2405(7) -0.1381(6) 0.093(3) Uani 1 1 d . . . . .
H69 H 0.494851 1.286021 -0.122045 0.112 Uiso 1 1 calc R . . . .
C56 C 0.9419(5) 1.2918(5) 0.7920(5) 0.0750(18) Uani 1 1 d . . . . .
H56A H 0.950876 1.321858 0.756660 0.112 Uiso 1 1 calc GR . . . .
H56B H 0.976221 1.250104 0.778234 0.112 Uiso 1 1 calc GR . . . .
H56C H 0.956593 1.337739 0.852054 0.112 Uiso 1 1 calc GR . . . .
C68 C 0.5092(6) 1.1699(7) -0.2207(6) 0.100(3) Uani 1 1 d . . . . .
H68 H 0.470541 1.166607 -0.261627 0.119 Uiso 1 1 calc R . . . .
C90 C 0.5555(7) 0.9379(9) 0.0488(9) 0.113(3) Uani 1 1 d . . . . .
O4 O 0.8738(3) 0.7203(3) 0.3163(3) 0.0600(10) Uani 1 1 d . . . . .
C53 C 0.9683(9) 0.5107(9) 0.4184(7) 0.139(5) Uani 1 1 d . . . . .
H53A H 0.909145 0.491914 0.419782 0.208 Uiso 1 1 calc GR . . . .
H53B H 0.994015 0.568582 0.469547 0.208 Uiso 1 1 calc GR . . . .
H53C H 0.992900 0.463971 0.416371 0.208 Uiso 1 1 calc GR . . . .
C55 C 1.0750(7) 0.5607(8) 0.3426(9) 0.137(5) Uani 1 1 d . . . . .
H55A H 1.104285 0.518774 0.343856 0.205 Uiso 1 1 calc GR . . . .
H55B H 1.095991 0.620231 0.393442 0.205 Uiso 1 1 calc GR . . . .
H55C H 1.083578 0.567577 0.291811 0.205 Uiso 1 1 calc GR . . . .
C65 C 0.6440(7) 1.0650(8) 0.4136(6) 0.130(4) Uani 1 1 d . U . . .
H65A H 0.695537 1.063887 0.389449 0.195 Uiso 1 1 calc GR . . . .
H65B H 0.610252 1.087835 0.388093 0.195 Uiso 1 1 calc GR . . . .
H65C H 0.614043 1.003252 0.401618 0.195 Uiso 1 1 calc GR . . . .
C63 C 0.6116(8) 1.1722(12) 0.5578(8) 0.173(5) Uani 1 1 d . U . . .
H63A H 0.574714 1.132948 0.576170 0.260 Uiso 1 1 calc GR . . . .
H63B H 0.578851 1.191477 0.527550 0.260 Uiso 1 1 calc GR . . . .
H63C H 0.646472 1.225881 0.607537 0.260 Uiso 1 1 calc GR . . . .
C92 C 0.6216(10) 0.2798(9) 0.2492(9) 0.130(4) Uani 1 1 d . . . . .
C93 C 0.6059(9) 0.3927(8) 0.4975(7) 0.129(4) Uani 1 1 d . . . . .
H93A H 0.599889 0.336144 0.444388 0.193 Uiso 1 1 calc GR . . . .
H93B H 0.573998 0.428850 0.488567 0.193 Uiso 1 1 calc GR . . . .
H93C H 0.585639 0.378084 0.541713 0.193 Uiso 1 1 calc GR . . . .
C88 C 0.5772(8) 0.6503(9) -0.0804(9) 0.141(5) Uani 1 1 d . . . . .
H88A H 0.605266 0.631605 -0.131351 0.169 Uiso 1 1 calc R . . . .
H88B H 0.562396 0.706175 -0.070023 0.169 Uiso 1 1 calc R . . . .
N8 N 0.6446(11) 0.2638(11) 0.2944(9) 0.172(6) Uani 1 1 d . . . . .
N9 N 0.5570(7) 0.6264(7) 0.6794(10) 0.160(5) Uani 1 1 d . . . . .
C91 C 0.5872(10) 0.3036(11) 0.1866(9) 0.167(6) Uani 1 1 d . . . . .
H91A H 0.568193 0.248672 0.131338 0.250 Uiso 1 1 calc GR . . . .
H91B H 0.630237 0.349150 0.180595 0.250 Uiso 1 1 calc GR . . . .
H91C H 0.540997 0.328370 0.207395 0.250 Uiso 1 1 calc GR . . . .
C64 C 0.7019(11) 1.2130(11) 0.4874(11) 0.178(5) Uani 1 1 d . U . . .
H64A H 0.699673 1.268916 0.537604 0.266 Uiso 1 1 calc GR . . . .
H64B H 0.670158 1.206080 0.437572 0.266 Uiso 1 1 calc GR . . . .
H64C H 0.759227 1.216397 0.478218 0.266 Uiso 1 1 calc GR . . . .
H8 H 0.964(4) 0.898(4) 0.390(4) 0.044(19) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Gd1 3.9514(5) 2_776 ?
Gd1 Gd2 3.5843(4) . ?
Gd1 Gd2 3.9044(4) 2_776 ?
Gd1 O3 2.378(4) . ?
Gd1 O1 2.392(4) . ?
Gd1 O2 2.435(4) . ?
Gd1 O8 2.446(4) . ?
Gd1 O8 2.399(4) 2_776 ?
Gd1 O7 2.361(4) . ?
Gd1 O6 2.322(4) . ?
Gd1 N6 2.585(5) . ?
Gd2 O3 2.421(4) 2_776 ?
Gd2 O1 2.403(4) . ?
Gd2 O2 2.400(4) . ?
Gd2 O8 2.321(4) . ?
Gd2 O5 2.310(4) . ?
Gd2 N2 2.563(5) . ?
Gd2 N4 2.559(5) . ?
Gd2 O4 2.382(4) . ?
O3 C82 1.350(6) . ?
O1 C17 1.321(6) . ?
O2 C39 1.326(7) . ?
O7 C62 1.259(7) . ?
Cl14 C88 1.699(14) . ?
O6 C60 1.278(7) . ?
O5 C51 1.268(7) . ?
Cl20 C88 1.767(13) . ?
N1 C14 1.430(7) . ?
N1 C13 1.269(8) . ?
N2 C18 1.386(7) . ?
N2 C22 1.328(8) . ?
N5 C79 1.420(7) . ?
N5 C78 1.264(8) . ?
N3 C35 1.281(8) . ?
N3 C36 1.410(8) . ?
C16 C17 1.400(8) . ?
C16 C15 1.389(8) . ?
N4 C44 1.317(8) . ?
N4 C40 1.378(8) . ?
N6 C83 1.365(7) . ?
N6 C87 1.321(7) . ?
C17 C18 1.414(8) . ?
N10 C94 1.148(14) . ?
C38 C37 1.400(8) . ?
C38 C39 1.392(8) . ?
C18 C19 1.417(8) . ?
C83 C82 1.433(8) . ?
C83 C84 1.422(8) . ?
C81 C82 1.367(8) . ?
C81 C80 1.411(8) . ?
C14 C19 1.424(8) . ?
C14 C15 1.375(8) . ?
C32 C33 1.385(9) . ?
C32 C35 1.469(9) . ?
C32 C31 1.373(9) . ?
C37 C36 1.374(9) . ?
C58 C59 1.537(9) . ?
C19 C20 1.404(8) . ?
C33 C34 1.377(9) . ?
C36 C41 1.420(9) . ?
C54 C52 1.491(10) . ?
C84 C79 1.427(8) . ?
C84 C85 1.405(8) . ?
C9 C10 1.377(9) . ?
C9 C8 1.381(8) . ?
C87 C86 1.416(8) . ?
C20 C21 1.374(9) . ?
C28 C29 1.484(9) . ?
C28 C23 1.389(10) . ?
C28 C27 1.392(9) . ?
C44 C43 1.384(9) . ?
C10 C13 1.479(8) . ?
C10 C11 1.394(9) . ?
C74 C75 1.371(9) . ?
C74 C73 1.380(8) . ?
C41 C42 1.401(9) . ?
C41 C40 1.418(8) . ?
C46 C48 1.533(9) . ?
C39 C40 1.436(8) . ?
C8 C7 1.385(9) . ?
C61 C62 1.397(9) . ?
C61 C60 1.388(9) . ?
C80 C79 1.368(9) . ?
C3 C2 1.402(9) . ?
C3 C4 1.405(9) . ?
C75 C78 1.471(9) . ?
C75 C76 1.397(10) . ?
C42 C43 1.374(10) . ?
C62 C2AA 1.529(9) . ?
C34 C29 1.395(9) . ?
C2AA C65 1.418(12) . ?
C2AA C63 1.423(13) . ?
C2AA C64 1.680(17) . ?
C86 C85 1.343(9) . ?
C29 C30 1.391(9) . ?
C49 C48 1.538(9) . ?
C49 C50 1.419(9) . ?
C49 O4 1.245(7) . ?
C59 C60 1.531(8) . ?
C59 C57 1.535(9) . ?
C59 C56 1.529(10) . ?
C2 C1 1.385(10) . ?
C21 C22 1.401(9) . ?
C23 C24 1.381(9) . ?
C52 C51 1.545(9) . ?
C52 C53 1.507(12) . ?
C52 C55 1.547(14) . ?
C25 C24 1.359(10) . ?
C25 C26 1.388(11) . ?
C73 C72 1.407(9) . ?
C66 C71 1.396(10) . ?
C66 C67 1.383(10) . ?
C7 C4 1.490(8) . ?
C7 C12 1.395(9) . ?
C4 C5 1.391(9) . ?
C5 C6 1.377(9) . ?
C47 C48 1.549(9) . ?
C51 C50 1.397(9) . ?
C27 C26 1.380(9) . ?
C72 C71 1.488(9) . ?
C72 C77 1.374(10) . ?
C12 C11 1.401(9) . ?
C30 C31 1.381(9) . ?
C71 C70 1.373(10) . ?
C89 C90 1.445(16) . ?
C70 C69 1.396(11) . ?
C96 C95 1.432(15) . ?
C96 N9 1.122(14) . ?
N7 C90 1.117(14) . ?
C76 C77 1.396(10) . ?
C45 C48 1.525(10) . ?
C6 C1 1.395(10) . ?
C67 C68 1.342(13) . ?
C94 C93 1.496(17) . ?
C69 C68 1.385(13) . ?
C92 N8 1.065(17) . ?
C92 C91 1.51(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Gd2 Gd1 Gd1 62.185(8) . 2_776 ?
Gd2 Gd1 Gd1 54.290(8) 2_776 2_776 ?
Gd2 Gd1 Gd2 116.476(9) . 2_776 ?
O3 Gd1 Gd1 83.79(9) . 2_776 ?
O3 Gd1 Gd2 35.92(9) . 2_776 ?
O3 Gd1 Gd2 139.71(10) . . ?
O3 Gd1 O1 145.23(13) . . ?
O3 Gd1 O2 144.71(13) . . ?
O3 Gd1 O8 99.76(14) . . ?
O3 Gd1 O8 69.45(14) . 2_776 ?
O3 Gd1 N6 65.64(14) . . ?
O1 Gd1 Gd1 69.70(9) . 2_776 ?
O1 Gd1 Gd2 109.51(10) . 2_776 ?
O1 Gd1 Gd2 41.74(9) . . ?
O1 Gd1 O2 65.71(13) . . ?
O1 Gd1 O8 71.19(14) . . ?
O1 Gd1 O8 75.95(14) . 2_776 ?
O1 Gd1 N6 137.90(14) . . ?
O2 Gd1 Gd1 102.05(9) . 2_776 ?
O2 Gd1 Gd2 153.61(9) . 2_776 ?
O2 Gd1 Gd2 41.79(9) . . ?
O2 Gd1 O8 71.05(13) . . ?
O2 Gd1 N6 79.08(14) . . ?
O8 Gd1 Gd1 34.96(10) . 2_776 ?
O8 Gd1 Gd1 35.75(10) 2_776 2_776 ?
O8 Gd1 Gd2 33.56(10) 2_776 2_776 ?
O8 Gd1 Gd2 39.95(10) . . ?
O8 Gd1 Gd2 90.75(10) 2_776 . ?
O8 Gd1 Gd2 82.78(10) . 2_776 ?
O8 Gd1 O2 132.46(13) 2_776 . ?
O8 Gd1 O8 70.72(17) 2_776 . ?
O8 Gd1 N6 117.24(15) 2_776 . ?
O8 Gd1 N6 76.21(15) . . ?
O7 Gd1 Gd1 164.61(11) . 2_776 ?
O7 Gd1 Gd2 126.86(11) . . ?
O7 Gd1 Gd2 115.16(11) . 2_776 ?
O7 Gd1 O3 82.60(14) . . ?
O7 Gd1 O1 125.62(14) . . ?
O7 Gd1 O2 85.16(14) . . ?
O7 Gd1 O8 141.74(14) . 2_776 ?
O7 Gd1 O8 141.95(14) . . ?
O7 Gd1 N6 70.27(15) . . ?
O6 Gd1 Gd1 115.50(10) . 2_776 ?
O6 Gd1 Gd2 87.22(11) . 2_776 ?
O6 Gd1 Gd2 121.83(10) . . ?
O6 Gd1 O3 91.05(14) . . ?
O6 Gd1 O1 81.08(13) . . ?
O6 Gd1 O2 116.26(14) . . ?
O6 Gd1 O8 82.64(15) . 2_776 ?
O6 Gd1 O8 145.19(14) . . ?
O6 Gd1 O7 71.97(14) . . ?
O6 Gd1 N6 137.56(14) . . ?
N6 Gd1 Gd1 97.49(11) . 2_776 ?
N6 Gd1 Gd2 96.40(11) . . ?
N6 Gd1 Gd2 91.70(11) . 2_776 ?
Gd1 Gd2 Gd1 63.525(9) . 2_776 ?
O3 Gd2 Gd1 35.18(9) 2_776 2_776 ?
O3 Gd2 Gd1 91.73(9) 2_776 . ?
O3 Gd2 N2 80.80(14) 2_776 . ?
O3 Gd2 N4 155.84(14) 2_776 . ?
O1 Gd2 Gd1 41.51(9) . . ?
O1 Gd2 Gd1 70.57(10) . 2_776 ?
O1 Gd2 O3 77.18(13) . 2_776 ?
O1 Gd2 N2 64.93(14) . . ?
O1 Gd2 N4 108.71(15) . . ?
O2 Gd2 Gd1 42.54(9) . . ?
O2 Gd2 Gd1 104.07(9) . 2_776 ?
O2 Gd2 O3 134.21(13) . 2_776 ?
O2 Gd2 O1 66.08(13) . . ?
O2 Gd2 N2 105.65(15) . . ?
O2 Gd2 N4 66.49(15) . . ?
O8 Gd2 Gd1 34.84(10) . 2_776 ?
O8 Gd2 Gd1 42.58(10) . . ?
O8 Gd2 O3 69.98(14) . 2_776 ?
O8 Gd2 O1 73.16(14) . . ?
O8 Gd2 O2 73.81(14) . . ?
O8 Gd2 N2 133.10(16) . . ?
O8 Gd2 N4 134.12(15) . . ?
O8 Gd2 O4 78.22(15) . . ?
O5 Gd2 Gd1 106.29(11) . 2_776 ?
O5 Gd2 Gd1 166.60(11) . . ?
O5 Gd2 O3 82.52(14) . 2_776 ?
O5 Gd2 O1 146.33(13) . . ?
O5 Gd2 O2 142.32(14) . . ?
O5 Gd2 O8 124.10(15) . . ?
O5 Gd2 N2 85.64(15) . . ?
O5 Gd2 N4 80.54(16) . . ?
O5 Gd2 O4 73.34(14) . . ?
N2 Gd2 Gd1 105.46(11) . . ?
N2 Gd2 Gd1 107.98(11) . 2_776 ?
N4 Gd2 Gd1 168.96(11) . 2_776 ?
N4 Gd2 Gd1 108.26(11) . . ?
N4 Gd2 N2 80.85(16) . . ?
O4 Gd2 Gd1 99.10(10) . . ?
O4 Gd2 Gd1 100.19(11) . 2_776 ?
O4 Gd2 O3 117.98(14) . 2_776 ?
O4 Gd2 O1 140.16(14) . . ?
O4 Gd2 O2 79.80(14) . . ?
O4 Gd2 N2 148.68(15) . . ?
O4 Gd2 N4 73.10(15) . . ?
Gd1 O3 Gd2 108.90(14) . 2_776 ?
C82 O3 Gd1 118.5(3) . . ?
C82 O3 Gd2 127.9(3) . 2_776 ?
Gd1 O1 Gd2 96.76(13) . . ?
C17 O1 Gd1 143.0(4) . . ?
C17 O1 Gd2 118.3(3) . . ?
Gd2 O2 Gd1 95.68(13) . . ?
C39 O2 Gd1 143.5(4) . . ?
C39 O2 Gd2 120.8(4) . . ?
Gd1 O8 Gd1 109.28(17) 2_776 . ?
Gd2 O8 Gd1 111.60(16) . 2_776 ?
Gd2 O8 Gd1 97.47(15) . . ?
C62 O7 Gd1 134.5(4) . . ?
C60 O6 Gd1 136.1(4) . . ?
C51 O5 Gd2 136.1(4) . . ?
C13 N1 C14 118.5(5) . . ?
C18 N2 Gd2 112.5(4) . . ?
C22 N2 Gd2 127.2(4) . . ?
C22 N2 C18 117.8(5) . . ?
C78 N5 C79 120.4(6) . . ?
C35 N3 C36 118.3(6) . . ?
C15 C16 C17 121.8(6) . . ?
C44 N4 Gd2 126.8(5) . . ?
C44 N4 C40 117.5(6) . . ?
C40 N4 Gd2 114.6(4) . . ?
C83 N6 Gd1 112.7(4) . . ?
C87 N6 Gd1 126.9(4) . . ?
C87 N6 C83 118.1(5) . . ?
O1 C17 C16 124.6(5) . . ?
O1 C17 C18 119.0(5) . . ?
C16 C17 C18 116.3(5) . . ?
C39 C38 C37 121.1(6) . . ?
N2 C18 C17 116.2(5) . . ?
N2 C18 C19 121.3(5) . . ?
C17 C18 C19 122.5(5) . . ?
N6 C83 C82 117.1(5) . . ?
N6 C83 C84 122.5(5) . . ?
C84 C83 C82 120.3(5) . . ?
C82 C81 C80 120.4(6) . . ?
C19 C14 N1 117.2(5) . . ?
C15 C14 N1 123.9(6) . . ?
C15 C14 C19 118.9(5) . . ?
O3 C82 C83 118.1(5) . . ?
O3 C82 C81 123.1(5) . . ?
C81 C82 C83 118.7(5) . . ?
C33 C32 C35 118.9(6) . . ?
C31 C32 C33 118.8(6) . . ?
C31 C32 C35 122.3(6) . . ?
C36 C37 C38 122.0(6) . . ?
C18 C19 C14 118.3(5) . . ?
C20 C19 C18 117.9(5) . . ?
C20 C19 C14 123.8(5) . . ?
C34 C33 C32 120.6(6) . . ?
N3 C35 C32 122.6(6) . . ?
N3 C36 C41 116.9(6) . . ?
C37 C36 N3 123.8(6) . . ?
C37 C36 C41 119.3(6) . . ?
C83 C84 C79 119.2(5) . . ?
C85 C84 C83 116.3(5) . . ?
C85 C84 C79 124.5(5) . . ?
C10 C9 C8 121.1(6) . . ?
N6 C87 C86 123.0(6) . . ?
C21 C20 C19 120.4(6) . . ?
C23 C28 C29 120.4(6) . . ?
C23 C28 C27 118.0(6) . . ?
C27 C28 C29 121.5(6) . . ?
N4 C44 C43 125.2(7) . . ?
C9 C10 C13 123.0(6) . . ?
C9 C10 C11 118.6(6) . . ?
C11 C10 C13 118.4(6) . . ?
C75 C74 C73 121.3(6) . . ?
C42 C41 C36 123.4(6) . . ?
C42 C41 C40 117.7(6) . . ?
C40 C41 C36 118.8(6) . . ?
O2 C39 C38 123.0(5) . . ?
O2 C39 C40 119.6(5) . . ?
C38 C39 C40 117.4(5) . . ?
C9 C8 C7 121.4(6) . . ?
C60 C61 C62 124.5(6) . . ?
C79 C80 C81 122.7(6) . . ?
C2 C3 C4 120.7(6) . . ?
C74 C75 C78 122.0(6) . . ?
C74 C75 C76 118.0(6) . . ?
C76 C75 C78 120.0(6) . . ?
C43 C42 C41 120.3(6) . . ?
O7 C62 C61 124.1(6) . . ?
O7 C62 C2AA 116.4(6) . . ?
C61 C62 C2AA 119.5(6) . . ?
C33 C34 C29 121.3(6) . . ?
N4 C40 C41 121.5(5) . . ?
N4 C40 C39 117.2(5) . . ?
C41 C40 C39 121.3(5) . . ?
C62 C2AA C64 104.0(8) . . ?
C65 C2AA C62 114.7(6) . . ?
C65 C2AA C63 128.3(8) . . ?
C65 C2AA C64 90.2(9) . . ?
C63 C2AA C62 115.5(8) . . ?
C63 C2AA C64 89.1(11) . . ?
C42 C43 C44 117.8(6) . . ?
C85 C86 C87 118.7(6) . . ?
C34 C29 C28 121.3(6) . . ?
C30 C29 C28 121.4(6) . . ?
C30 C29 C34 117.3(6) . . ?
C50 C49 C48 119.3(5) . . ?
O4 C49 C48 116.6(6) . . ?
O4 C49 C50 124.1(6) . . ?
C60 C59 C58 113.7(5) . . ?
C60 C59 C57 107.5(5) . . ?
C57 C59 C58 107.6(6) . . ?
C56 C59 C58 109.7(6) . . ?
C56 C59 C60 107.8(5) . . ?
C56 C59 C57 110.6(6) . . ?
N5 C79 C84 116.8(5) . . ?
C80 C79 N5 124.9(5) . . ?
C80 C79 C84 118.2(5) . . ?
C1 C2 C3 119.3(7) . . ?
C14 C15 C16 121.8(6) . . ?
C20 C21 C22 118.0(6) . . ?
C24 C23 C28 121.1(7) . . ?
C54 C52 C51 114.6(6) . . ?
C54 C52 C53 109.8(9) . . ?
C54 C52 C55 106.5(9) . . ?
C53 C52 C51 108.5(6) . . ?
C53 C52 C55 109.8(9) . . ?
C55 C52 C51 107.7(7) . . ?
O6 C60 C61 124.1(6) . . ?
O6 C60 C59 114.6(5) . . ?
C61 C60 C59 121.3(5) . . ?
C24 C25 C26 120.1(7) . . ?
C74 C73 C72 121.0(6) . . ?
C67 C66 C71 120.4(8) . . ?
C86 C85 C84 121.3(6) . . ?
N1 C13 C10 122.2(6) . . ?
C25 C24 C23 120.1(7) . . ?
C8 C7 C4 121.4(6) . . ?
C8 C7 C12 118.0(5) . . ?
C12 C7 C4 120.6(6) . . ?
C3 C4 C7 120.5(6) . . ?
C5 C4 C3 118.6(6) . . ?
C5 C4 C7 120.8(6) . . ?
C6 C5 C4 120.7(6) . . ?
O5 C51 C52 115.4(5) . . ?
O5 C51 C50 124.9(6) . . ?
C50 C51 C52 119.7(5) . . ?
N5 C78 C75 122.5(6) . . ?
C26 C27 C28 120.6(7) . . ?
C73 C72 C71 120.5(6) . . ?
C77 C72 C73 117.9(6) . . ?
C77 C72 C71 121.6(6) . . ?
C7 C12 C11 120.5(6) . . ?
C31 C30 C29 121.2(6) . . ?
C10 C11 C12 120.4(6) . . ?
C66 C71 C72 121.9(6) . . ?
C70 C71 C66 117.8(6) . . ?
C70 C71 C72 120.2(6) . . ?
C27 C26 C25 119.9(7) . . ?
C71 C70 C69 122.1(8) . . ?
N9 C96 C95 175.6(14) . . ?
C75 C76 C77 121.1(7) . . ?
C32 C31 C30 120.9(6) . . ?
N2 C22 C21 124.2(6) . . ?
C5 C6 C1 120.6(7) . . ?
C46 C48 C49 114.8(6) . . ?
C46 C48 C47 109.2(6) . . ?
C49 C48 C47 109.2(5) . . ?
C45 C48 C46 107.5(7) . . ?
C45 C48 C49 107.4(5) . . ?
C45 C48 C47 108.5(6) . . ?
C68 C67 C66 120.5(8) . . ?
C51 C50 C49 124.4(6) . . ?
C2 C1 C6 119.9(6) . . ?
N10 C94 C93 174.5(12) . . ?
C72 C77 C76 120.5(7) . . ?
C68 C69 C70 117.6(8) . . ?
C67 C68 C69 121.5(8) . . ?
N7 C90 C89 177.7(15) . . ?
C49 O4 Gd2 133.6(4) . . ?
N8 C92 C91 178.4(18) . . ?
Cl14 C88 Cl20 111.1(9) . . ?

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
Gd1 O3 C82 C83 -27.7(7) . . . . ?
Gd1 O3 C82 C81 153.4(5) . . . . ?
Gd1 O1 C17 C16 -3.2(10) . . . . ?
Gd1 O1 C17 C18 174.5(4) . . . . ?
Gd1 O2 C39 C38 13.0(9) . . . . ?
Gd1 O2 C39 C40 -167.1(4) . . . . ?
Gd1 O7 C62 C61 -20.4(10) . . . . ?
Gd1 O7 C62 C2AA 161.5(5) . . . . ?
Gd1 O6 C60 C61 9.7(10) . . . . ?
Gd1 O6 C60 C59 -170.9(4) . . . . ?
Gd1 N6 C83 C82 15.2(6) . . . . ?
Gd1 N6 C83 C84 -162.5(4) . . . . ?
Gd1 N6 C87 C86 160.1(4) . . . . ?
Gd2 O3 C82 C83 125.2(5) 2_776 . . . ?
Gd2 O3 C82 C81 -53.8(8) 2_776 . . . ?
Gd2 O1 C17 C16 156.1(4) . . . . ?
Gd2 O1 C17 C18 -26.2(6) . . . . ?
Gd2 O2 C39 C38 -170.3(4) . . . . ?
Gd2 O2 C39 C40 9.6(7) . . . . ?
Gd2 O5 C51 C52 176.1(4) . . . . ?
Gd2 O5 C51 C50 -4.0(10) . . . . ?
Gd2 N2 C18 C17 20.4(6) . . . . ?
Gd2 N2 C18 C19 -157.5(4) . . . . ?
Gd2 N2 C22 C21 159.0(5) . . . . ?
Gd2 N4 C44 C43 -167.2(5) . . . . ?
Gd2 N4 C40 C41 170.3(4) . . . . ?
Gd2 N4 C40 C39 -7.9(6) . . . . ?
O1 C17 C18 N2 2.0(8) . . . . ?
O1 C17 C18 C19 180.0(5) . . . . ?
O2 C39 C40 N4 -0.4(8) . . . . ?
O2 C39 C40 C41 -178.6(5) . . . . ?
O7 C62 C2AA C65 -10.5(13) . . . . ?
O7 C62 C2AA C63 156.9(11) . . . . ?
O7 C62 C2AA C64 -107.3(9) . . . . ?
O5 C51 C50 C49 10.3(11) . . . . ?
N1 C14 C19 C18 -174.9(5) . . . . ?
N1 C14 C19 C20 4.5(9) . . . . ?
N1 C14 C15 C16 178.6(5) . . . . ?
N2 C18 C19 C14 174.0(5) . . . . ?
N2 C18 C19 C20 -5.4(8) . . . . ?
N3 C36 C41 C42 1.6(9) . . . . ?
N3 C36 C41 C40 177.1(5) . . . . ?
C16 C17 C18 N2 179.9(5) . . . . ?
C16 C17 C18 C19 -2.1(8) . . . . ?
N4 C44 C43 C42 -1.9(11) . . . . ?
N6 C83 C82 O3 6.4(8) . . . . ?
N6 C83 C82 C81 -174.6(5) . . . . ?
N6 C83 C84 C79 179.4(5) . . . . ?
N6 C83 C84 C85 -1.2(8) . . . . ?
N6 C87 C86 C85 1.1(10) . . . . ?
C17 C16 C15 C14 -3.9(9) . . . . ?
C17 C18 C19 C14 -3.9(8) . . . . ?
C17 C18 C19 C20 176.7(5) . . . . ?
C38 C37 C36 N3 -178.2(6) . . . . ?
C38 C37 C36 C41 1.6(10) . . . . ?
C38 C39 C40 N4 179.5(5) . . . . ?
C38 C39 C40 C41 1.3(8) . . . . ?
C18 N2 C22 C21 -1.5(9) . . . . ?
C18 C19 C20 C21 0.8(9) . . . . ?
C83 N6 C87 C86 -1.5(9) . . . . ?
C83 C84 C79 N5 177.5(5) . . . . ?
C83 C84 C79 C80 -6.3(9) . . . . ?
C83 C84 C85 C86 0.7(9) . . . . ?
C81 C80 C79 N5 -177.9(6) . . . . ?
C81 C80 C79 C84 6.3(10) . . . . ?
C14 N1 C13 C10 -179.6(5) . . . . ?
C14 C19 C20 C21 -178.6(6) . . . . ?
C82 C83 C84 C79 1.7(8) . . . . ?
C82 C83 C84 C85 -178.8(5) . . . . ?
C82 C81 C80 C79 -1.4(10) . . . . ?
C32 C33 C34 C29 0.1(11) . . . . ?
C37 C38 C39 O2 177.5(5) . . . . ?
C37 C38 C39 C40 -2.4(9) . . . . ?
C37 C36 C41 C42 -178.1(6) . . . . ?
C37 C36 C41 C40 -2.6(9) . . . . ?
C58 C59 C60 O6 179.9(6) . . . . ?
C58 C59 C60 C61 -0.7(10) . . . . ?
C19 C14 C15 C16 -2.5(9) . . . . ?
C19 C20 C21 C22 3.2(10) . . . . ?
C33 C32 C35 N3 -177.5(7) . . . . ?
C33 C32 C31 C30 -2.0(11) . . . . ?
C33 C34 C29 C28 179.2(6) . . . . ?
C33 C34 C29 C30 0.2(10) . . . . ?
C35 N3 C36 C37 43.5(9) . . . . ?
C35 N3 C36 C41 -136.3(7) . . . . ?
C35 C32 C33 C34 178.0(6) . . . . ?
C35 C32 C31 C30 -179.0(7) . . . . ?
C36 N3 C35 C32 -179.6(6) . . . . ?
C36 C41 C42 C43 175.1(6) . . . . ?
C36 C41 C40 N4 -176.9(5) . . . . ?
C36 C41 C40 C39 1.2(9) . . . . ?
C54 C52 C51 O5 168.0(9) . . . . ?
C54 C52 C51 C50 -11.8(11) . . . . ?
C84 C83 C82 O3 -175.8(5) . . . . ?
C84 C83 C82 C81 3.2(9) . . . . ?
C9 C10 C13 N1 -7.1(10) . . . . ?
C9 C10 C11 C12 1.5(10) . . . . ?
C9 C8 C7 C4 -178.1(6) . . . . ?
C9 C8 C7 C12 0.9(9) . . . . ?
C87 N6 C83 C82 179.3(5) . . . . ?
C87 N6 C83 C84 1.6(8) . . . . ?
C87 C86 C85 C84 -0.7(9) . . . . ?
C20 C21 C22 N2 -3.0(10) . . . . ?
C28 C29 C30 C31 179.7(7) . . . . ?
C28 C23 C24 C25 0.8(11) . . . . ?
C28 C27 C26 C25 -2.7(11) . . . . ?
C44 N4 C40 C41 1.3(9) . . . . ?
C44 N4 C40 C39 -176.9(6) . . . . ?
C10 C9 C8 C7 1.2(10) . . . . ?
C74 C75 C78 N5 -21.1(11) . . . . ?
C74 C75 C76 C77 3.8(12) . . . . ?
C74 C73 C72 C71 -173.9(6) . . . . ?
C74 C73 C72 C77 4.1(10) . . . . ?
C41 C42 C43 C44 1.9(10) . . . . ?
C39 C38 C37 C36 1.0(10) . . . . ?
C8 C9 C10 C13 175.3(6) . . . . ?
C8 C9 C10 C11 -2.4(9) . . . . ?
C8 C7 C4 C3 -27.5(9) . . . . ?
C8 C7 C4 C5 153.1(6) . . . . ?
C8 C7 C12 C11 -1.8(10) . . . . ?
C61 C62 C2AA C65 171.3(10) . . . . ?
C61 C62 C2AA C63 -21.4(14) . . . . ?
C61 C62 C2AA C64 74.5(10) . . . . ?
C80 C81 C82 O3 175.6(6) . . . . ?
C80 C81 C82 C83 -3.4(9) . . . . ?
C3 C2 C1 C6 -1.0(12) . . . . ?
C3 C4 C5 C6 0.0(10) . . . . ?
C75 C74 C73 C72 -0.9(10) . . . . ?
C75 C76 C77 C72 -0.7(13) . . . . ?
C42 C41 C40 N4 -1.2(9) . . . . ?
C42 C41 C40 C39 176.9(6) . . . . ?
C62 C61 C60 O6 6.5(12) . . . . ?
C62 C61 C60 C59 -172.8(7) . . . . ?
C34 C29 C30 C31 -1.3(11) . . . . ?
C40 N4 C44 C43 0.3(10) . . . . ?
C40 C41 C42 C43 -0.4(10) . . . . ?
C29 C28 C23 C24 -179.6(6) . . . . ?
C29 C28 C27 C26 -179.4(6) . . . . ?
C29 C30 C31 C32 2.3(12) . . . . ?
C79 N5 C78 C75 -175.6(6) . . . . ?
C79 C84 C85 C86 -179.9(6) . . . . ?
C2 C3 C4 C7 179.9(6) . . . . ?
C2 C3 C4 C5 -0.8(10) . . . . ?
C15 C16 C17 O1 -176.1(5) . . . . ?
C15 C16 C17 C18 6.1(8) . . . . ?
C15 C14 C19 C18 6.2(8) . . . . ?
C15 C14 C19 C20 -174.5(6) . . . . ?
C23 C28 C29 C34 140.8(7) . . . . ?
C23 C28 C29 C30 -40.2(10) . . . . ?
C23 C28 C27 C26 2.0(10) . . . . ?
C52 C51 C50 C49 -169.9(6) . . . . ?
C60 C61 C62 O7 -1.0(12) . . . . ?
C60 C61 C62 C2AA 177.1(7) . . . . ?
C73 C74 C75 C78 175.2(6) . . . . ?
C73 C74 C75 C76 -3.0(10) . . . . ?
C73 C72 C71 C66 -42.1(9) . . . . ?
C73 C72 C71 C70 134.0(7) . . . . ?
C73 C72 C77 C76 -3.2(11) . . . . ?
C66 C71 C70 C69 2.2(12) . . . . ?
C66 C67 C68 C69 1.5(15) . . . . ?
C85 C84 C79 N5 -1.9(9) . . . . ?
C85 C84 C79 C80 174.3(6) . . . . ?
C13 N1 C14 C19 149.8(6) . . . . ?
C13 N1 C14 C15 -31.2(9) . . . . ?
C13 C10 C11 C12 -176.3(6) . . . . ?
C24 C25 C26 C27 2.4(11) . . . . ?
C7 C4 C5 C6 179.4(6) . . . . ?
C7 C12 C11 C10 0.6(10) . . . . ?
C4 C3 C2 C1 1.3(11) . . . . ?
C4 C7 C12 C11 177.3(6) . . . . ?
C4 C5 C6 C1 0.2(11) . . . . ?
C5 C6 C1 C2 0.3(12) . . . . ?
C78 N5 C79 C84 -157.7(6) . . . . ?
C78 N5 C79 C80 26.5(10) . . . . ?
C78 C75 C76 C77 -174.4(7) . . . . ?
C27 C28 C29 C34 -37.7(10) . . . . ?
C27 C28 C29 C30 141.3(7) . . . . ?
C27 C28 C23 C24 -1.1(10) . . . . ?
C72 C71 C70 C69 -174.1(8) . . . . ?
C12 C7 C4 C3 153.5(6) . . . . ?
C12 C7 C4 C5 -25.9(9) . . . . ?
C11 C10 C13 N1 170.6(6) . . . . ?
C71 C66 C67 C68 -0.3(13) . . . . ?
C71 C72 C77 C76 174.8(7) . . . . ?
C71 C70 C69 C68 -1.1(13) . . . . ?
C26 C25 C24 C23 -1.5(11) . . . . ?
C70 C69 C68 C67 -0.8(15) . . . . ?
C76 C75 C78 N5 157.1(7) . . . . ?
C57 C59 C60 O6 -61.1(7) . . . . ?
C57 C59 C60 C61 118.2(7) . . . . ?
C31 C32 C33 C34 0.8(10) . . . . ?
C31 C32 C35 N3 -0.4(11) . . . . ?
C22 N2 C18 C17 -176.2(5) . . . . ?
C22 N2 C18 C19 5.8(8) . . . . ?
C48 C49 C50 C51 -176.8(6) . . . . ?
C48 C49 O4 Gd2 157.4(4) . . . . ?
C67 C66 C71 C72 174.7(7) . . . . ?
C67 C66 C71 C70 -1.5(11) . . . . ?
C50 C49 C48 C46 -2.3(10) . . . . ?
C50 C49 C48 C47 -125.3(6) . . . . ?
C50 C49 C48 C45 117.2(7) . . . . ?
C50 C49 O4 Gd2 -22.4(10) . . . . ?
C77 C72 C71 C66 140.0(7) . . . . ?
C77 C72 C71 C70 -43.9(10) . . . . ?
C56 C59 C60 O6 58.1(8) . . . . ?
C56 C59 C60 C61 -122.5(7) . . . . ?
O4 C49 C48 C46 177.9(7) . . . . ?
O4 C49 C48 C47 54.8(8) . . . . ?
O4 C49 C48 C45 -62.6(7) . . . . ?
O4 C49 C50 C51 3.0(11) . . . . ?
C53 C52 C51 O5 45.0(10) . . . . ?
C53 C52 C51 C50 -134.9(9) . . . . ?
C55 C52 C51 O5 -73.8(9) . . . . ?
C55 C52 C51 C50 106.3(8) . . . . ?

_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 1947266'
loop_
_audit_author_name
_audit_author_address
'ming fang'
;Hebei Normal University of Science and Technology
China
;
_audit_update_record             
;
2019-10-14 deposited with the CCDC.	2019-11-19 downloaded from the CCDC.
;
_audit_creation_date             2019-10-13
_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         'C152 H168 N12 O16 Tb4, 4(C2 N)'
_chemical_formula_sum            'C160 H168 N16 O16 Tb4'
_chemical_formula_weight         3206.77
_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'
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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.876(2)
_cell_length_b                   24.925(3)
_cell_length_c                   19.267(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.213(3)
_cell_angle_gamma                90
_cell_volume                     7949.7(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15501
_cell_measurement_temperature    386(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.785
_shelx_estimated_absorpt_T_min   0.659
_exptl_absorpt_coefficient_mu    1.821
_exptl_absorpt_correction_T_max  0.7846
_exptl_absorpt_correction_T_min  0.6588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3256
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            66243
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         3.034
_diffrn_ambient_temperature      386.3
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10398
_reflns_number_total             13972
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         2.162
_refine_diff_density_min         -1.240
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         13972
_refine_ls_number_restraints     232
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0692
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0850P)²+48.8227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.2037
_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
 O8-H8
 0.85 with sigma of 0.02
 C17-C18
 1.45 with sigma of 0.02
 H15-H18C
 2.2 with sigma of 0.02
 N8-C79
 1.05 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N2 \\sim C10 \\sim C11 \\sim C16 \\sim C15 \\sim C14 \\sim C13 \\sim C12 \\sim
C18 \\sim C17: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C78) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C70) \\sim Ueq,
Uanis(C69) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C71)
\\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C75) \\sim Ueq,
Uanis(C73) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq,
Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(N4) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(N8)
\\sim Ueq, Uanis(N5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C35(H35A,H35B), C53(H53A,H53B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8A), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28),
  C33(H33), C34(H34), C30(H30), C31(H31), C39(H39), C40(H40), C43(H43),
 C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C51(H51), C52(H52), C60(H60),
  C71(H71)
4.c Fitted hexagon refined as free rotating group:
 C11(C12,C13,C14,C15,C16), C32(C33,C34,C29,C30,C31)
4.d Idealised Me refined as rotating group:
 C18(H18B,H18A,H18C), C36(H36A,H36B,H36C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C63(H63A,H63B,H63C), C64(H64A,
 H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C),
 C68(H68A,H68B,H68C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,H76B,
 H76C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.68157(2) 0.54351(2) 1.02973(2) 0.05922(17) Uani 1 1 d . . . . .
Tb2 Tb 0.52210(2) 0.47569(2) 0.91014(2) 0.06322(18) Uani 1 1 d . . . . .
O1 O 0.6332(3) 0.4551(3) 1.0035(4) 0.0651(17) Uani 1 1 d . . . . .
O2 O 0.6427(4) 0.5253(4) 0.9056(4) 0.083(2) Uani 1 1 d . . . . .
O3 O 0.3792(3) 0.4763(3) 0.8702(3) 0.0609(16) Uani 1 1 d . . . . .
O4 O 0.7682(4) 0.5964(3) 1.1107(4) 0.0739(19) Uani 1 1 d . . . . .
O5 O 0.6722(5) 0.6298(3) 0.9840(4) 0.086(2) Uani 1 1 d . . . . .
O6 O 0.5191(6) 0.3841(4) 0.8951(5) 0.117(3) Uani 1 1 d . . . . .
O7 O 0.5106(5) 0.4589(5) 0.7890(5) 0.103(3) Uani 1 1 d . . . . .
O8 O 0.5419(3) 0.5476(3) 0.9964(3) 0.0601(16) Uani 1 1 d D . . . .
N1 N 0.7773(4) 0.4709(4) 1.0897(4) 0.067(2) Uani 1 1 d . . . . .
N2 N 0.7701(7) 0.2901(5) 1.1803(6) 0.105(3) Uani 1 1 d . U . . .
N3 N 0.7978(5) 0.5511(4) 0.9631(5) 0.073(2) Uani 1 1 d . . . . .
N4 N 0.8787(6) 0.5131(5) 0.7407(6) 0.093(3) Uani 1 1 d . U . . .
N5 N 0.4698(5) 0.5604(4) 0.8425(4) 0.075(2) Uani 1 1 d . U . . .
N6 N 0.2543(5) 0.6207(4) 0.6525(5) 0.086(3) Uani 1 1 d . . . . .
C1 C 0.7416(5) 0.4219(4) 1.0899(6) 0.067(3) Uani 1 1 d . . . . .
C2 C 0.6635(5) 0.4141(4) 1.0432(5) 0.066(3) Uani 1 1 d . . . . .
C3 C 0.6263(6) 0.3652(5) 1.0446(7) 0.086(3) Uani 1 1 d . . . . .
H3 H 0.576658 0.359455 1.014834 0.103 Uiso 1 1 calc R . . . .
C4 C 0.6600(7) 0.3252(5) 1.0880(7) 0.094(4) Uani 1 1 d . . . . .
H4 H 0.631167 0.293382 1.088073 0.112 Uiso 1 1 calc R . . . .
C5 C 0.7350(7) 0.3290(5) 1.1324(7) 0.086(3) Uani 1 1 d . . . . .
C6 C 0.7772(6) 0.3782(5) 1.1330(6) 0.074(3) Uani 1 1 d . . . . .
C7 C 0.8554(6) 0.3878(5) 1.1752(6) 0.081(3) Uani 1 1 d . . . . .
H7 H 0.882481 0.360738 1.203523 0.097 Uiso 1 1 calc R . . . .
C8 C 0.8899(5) 0.4373(5) 1.1736(6) 0.073(3) Uani 1 1 d . . . . .
H8A H 0.940032 0.444448 1.201826 0.088 Uiso 1 1 calc R . . . .
C9 C 0.8500(5) 0.4764(5) 1.1300(6) 0.074(3) Uani 1 1 d . . . . .
H9 H 0.875975 0.509202 1.128693 0.089 Uiso 1 1 calc R . . . .
C10 C 0.7332(10) 0.2532(7) 1.1956(9) 0.128(4) Uani 1 1 d . U . . .
H10 H 0.679798 0.250289 1.171839 0.154 Uiso 1 1 calc R . . . .
C11 C 0.7624(8) 0.2116(5) 1.2478(6) 0.145(4) Uani 1 1 d . U . . .
C12 C 0.8439(8) 0.2115(5) 1.2793(7) 0.149(4) Uani 1 1 d G U . . .
H12 H 0.878647 0.236479 1.265483 0.179 Uiso 1 1 calc R . . . .
C13 C 0.8733(7) 0.1739(6) 1.3313(7) 0.161(5) Uani 1 1 d G U . . .
H13 H 0.927815 0.173867 1.352304 0.193 Uiso 1 1 calc R . . . .
C14 C 0.8213(10) 0.1365(5) 1.3519(7) 0.176(5) Uani 1 1 d G U . . .
C15 C 0.7399(9) 0.1366(5) 1.3205(8) 0.184(5) Uani 1 1 d G U . . .
H15 H 0.705101 0.111609 1.334251 0.221 Uiso 1 1 calc DR . . . .
C16 C 0.7104(6) 0.1741(6) 1.2685(8) 0.172(5) Uani 1 1 d G U . . .
H16 H 0.655932 0.174220 1.247431 0.206 Uiso 1 1 calc R . . . .
C17 C 0.8885(15) 0.0866(10) 1.3995(13) 0.196(8) Uani 1 1 d D U . . .
H17A H 0.885222 0.051255 1.378002 0.235 Uiso 1 1 calc R . . . .
H17B H 0.943864 0.098156 1.415976 0.235 Uiso 1 1 calc R . . . .
C18 C 0.8354(13) 0.0956(8) 1.4475(11) 0.164(7) Uani 1 1 d D U . . .
H18B H 0.866175 0.106032 1.492696 0.246 Uiso 1 1 calc GR . . . .
H18A H 0.806255 0.063176 1.452555 0.246 Uiso 1 1 calc GR . . . .
H18C H 0.797903 0.123537 1.429427 0.246 Uiso 1 1 calc DGR . . . .
C19 C 0.7785(6) 0.5384(5) 0.8934(6) 0.074(3) Uani 1 1 d . . . . .
C20 C 0.6970(6) 0.5261(5) 0.8639(6) 0.079(3) Uani 1 1 d . . . . .
C21 C 0.6778(7) 0.5151(7) 0.7949(6) 0.106(5) Uani 1 1 d . . . . .
H21 H 0.623712 0.510492 0.773999 0.127 Uiso 1 1 calc R . . . .
C22 C 0.7365(7) 0.5103(8) 0.7530(7) 0.117(5) Uani 1 1 d . . . . .
H22 H 0.721057 0.500311 0.705748 0.141 Uiso 1 1 calc R . . . .
C23 C 0.8174(6) 0.5203(7) 0.7808(6) 0.103(5) Uani 1 1 d . . . . .
C24 C 0.8386(7) 0.5373(6) 0.8507(6) 0.091(4) Uani 1 1 d . . . . .
C25 C 0.9174(7) 0.5526(6) 0.8844(7) 0.105(5) Uani 1 1 d . . . . .
H25 H 0.958446 0.552108 0.858458 0.126 Uiso 1 1 calc R . . . .
C26 C 0.9350(7) 0.5677(7) 0.9522(8) 0.120(6) Uani 1 1 d . . . . .
H26 H 0.986764 0.578945 0.972864 0.145 Uiso 1 1 calc R . . . .
C27 C 0.8738(7) 0.5661(5) 0.9910(6) 0.084(3) Uani 1 1 d . . . . .
H27 H 0.885977 0.575829 1.038483 0.101 Uiso 1 1 calc R . . . .
C28 C 0.8770(8) 0.4721(6) 0.7019(7) 0.095(4) Uani 1 1 d . U . . .
H28 H 0.837327 0.446499 0.703461 0.115 Uiso 1 1 calc R . . . .
C32 C 1.0401(5) 0.4402(4) 0.5652(4) 0.093(4) Uani 1 1 d . U . . .
C33 C 1.0415(4) 0.4903(4) 0.5973(4) 0.088(3) Uani 1 1 d G U . . .
H33 H 1.078013 0.516216 0.588730 0.105 Uiso 1 1 calc R . . . .
C34 C 0.9883(5) 0.5015(3) 0.6421(4) 0.084(3) Uani 1 1 d G U . . .
H34 H 0.989173 0.534985 0.663507 0.101 Uiso 1 1 calc R . . . .
C29 C 0.9337(4) 0.4627(4) 0.6548(4) 0.090(4) Uani 1 1 d G . . . .
C30 C 0.9323(5) 0.4127(4) 0.6228(5) 0.115(5) Uani 1 1 d G . . . .
H30 H 0.895813 0.386704 0.631314 0.138 Uiso 1 1 calc R . . . .
C31 C 0.9856(6) 0.4014(3) 0.5780(5) 0.118(5) Uani 1 1 d G . . . .
H31 H 0.984652 0.367934 0.556537 0.141 Uiso 1 1 calc R . . . .
C35 C 1.1013(10) 0.4261(9) 0.5207(8) 0.136(7) Uani 1 1 d . . . . .
H35A H 1.076262 0.401574 0.483802 0.163 Uiso 1 1 calc R . . . .
H35B H 1.115114 0.458494 0.497853 0.163 Uiso 1 1 calc R . . . .
C36 C 1.1747(10) 0.4020(9) 0.5584(10) 0.166(9) Uani 1 1 d . . . . .
H36A H 1.161920 0.370551 0.582792 0.249 Uiso 1 1 calc GR . . . .
H36B H 1.202960 0.427204 0.592080 0.249 Uiso 1 1 calc GR . . . .
H36C H 1.208294 0.392224 0.525524 0.249 Uiso 1 1 calc GR . . . .
C37 C 0.3953(5) 0.5546(5) 0.8009(5) 0.074(3) Uani 1 1 d . . . . .
C38 C 0.3490(5) 0.5081(5) 0.8158(5) 0.069(3) Uani 1 1 d . . . . .
C39 C 0.2777(5) 0.4985(5) 0.7708(5) 0.073(3) Uani 1 1 d . . . . .
H39 H 0.249441 0.467264 0.776567 0.087 Uiso 1 1 calc R . . . .
C40 C 0.2450(6) 0.5342(5) 0.7158(5) 0.076(3) Uani 1 1 d . . . . .
H40 H 0.196092 0.526010 0.686174 0.092 Uiso 1 1 calc R . . . .
C41 C 0.2840(6) 0.5805(5) 0.7054(6) 0.082(3) Uani 1 1 d . . . . .
C42 C 0.3623(6) 0.5913(5) 0.7477(6) 0.083(4) Uani 1 1 d . . . . .
C43 C 0.4094(6) 0.6366(6) 0.7403(7) 0.104(5) Uani 1 1 d . . . . .
H43 H 0.389330 0.663325 0.707844 0.124 Uiso 1 1 calc R . . . .
C44 C 0.4844(7) 0.6411(7) 0.7808(7) 0.117(6) Uani 1 1 d . . . . .
H44 H 0.517433 0.669755 0.774044 0.141 Uiso 1 1 calc R . . . .
C45 C 0.5121(6) 0.6023(5) 0.8331(6) 0.091(4) Uani 1 1 d . . . . .
H45 H 0.562630 0.606906 0.861908 0.109 Uiso 1 1 calc R . . . .
C46 C 0.1809(6) 0.6334(5) 0.6425(6) 0.085(4) Uani 1 1 d . . . . .
H46 H 0.148388 0.617894 0.670872 0.103 Uiso 1 1 calc R . . . .
C47 C 0.1445(7) 0.6720(5) 0.5878(6) 0.088(4) Uani 1 1 d . . . . .
C48 C 0.0631(7) 0.6871(6) 0.5836(7) 0.096(4) Uani 1 1 d . . . . .
H48 H 0.032640 0.672683 0.614400 0.115 Uiso 1 1 calc R . . . .
C49 C 0.0293(8) 0.7245(6) 0.5315(8) 0.105(4) Uani 1 1 d . . . . .
H49 H -0.024734 0.733784 0.527635 0.126 Uiso 1 1 calc R . . . .
C50 C 0.0717(10) 0.7474(7) 0.4872(10) 0.128(6) Uani 1 1 d . . . . .
C51 C 0.1522(10) 0.7334(7) 0.4940(9) 0.140(7) Uani 1 1 d . . . . .
H51 H 0.182925 0.748996 0.464245 0.168 Uiso 1 1 calc R . . . .
C52 C 0.1881(8) 0.6963(7) 0.5450(7) 0.117(5) Uani 1 1 d . . . . .
H52 H 0.242715 0.688302 0.549550 0.140 Uiso 1 1 calc R . . . .
C53 C 0.0310(12) 0.7884(7) 0.4339(10) 0.164(9) Uani 1 1 d . . . . .
H53A H -0.014203 0.804691 0.450319 0.197 Uiso 1 1 calc R . . . .
H53B H 0.068985 0.816458 0.428059 0.197 Uiso 1 1 calc R . . . .
C54 C 0.0033(15) 0.7618(8) 0.3681(9) 0.189(10) Uani 1 1 d . . . . .
H54A H -0.044345 0.741476 0.370666 0.283 Uiso 1 1 calc GR . . . .
H54B H 0.044688 0.738151 0.358439 0.283 Uiso 1 1 calc GR . . . .
H54C H -0.009081 0.787959 0.330996 0.283 Uiso 1 1 calc GR . . . .
C55 C 0.9036(11) 0.6158(7) 1.2125(9) 0.157(8) Uani 1 1 d . . . . .
H55A H 0.873186 0.583082 1.208957 0.236 Uiso 1 1 calc GR . . . .
H55B H 0.925444 0.623370 1.261308 0.236 Uiso 1 1 calc GR . . . .
H55C H 0.946919 0.612200 1.187048 0.236 Uiso 1 1 calc GR . . . .
C56 C 0.7883(15) 0.6674(9) 1.2345(9) 0.176(9) Uani 1 1 d . . . . .
H56A H 0.817795 0.672611 1.281914 0.264 Uiso 1 1 calc GR . . . .
H56B H 0.755114 0.635987 1.232827 0.264 Uiso 1 1 calc GR . . . .
H56C H 0.754654 0.698141 1.220301 0.264 Uiso 1 1 calc GR . . . .
C57 C 0.8954(14) 0.7110(7) 1.1773(9) 0.183(10) Uani 1 1 d . . . . .
H57A H 0.921098 0.709565 1.137015 0.274 Uiso 1 1 calc GR . . . .
H57B H 0.935655 0.715502 1.219526 0.274 Uiso 1 1 calc GR . . . .
H57C H 0.858473 0.740653 1.172259 0.274 Uiso 1 1 calc GR . . . .
C58 C 0.8504(11) 0.6601(6) 1.1820(7) 0.118(5) Uani 1 1 d . . . . .
C59 C 0.7951(8) 0.6424(6) 1.1125(6) 0.092(4) Uani 1 1 d . . . . .
C60 C 0.7760(10) 0.6784(6) 1.0548(7) 0.115(5) Uani 1 1 d . . . . .
H60 H 0.804558 0.710527 1.058217 0.138 Uiso 1 1 calc R . . . .
C61 C 0.7182(9) 0.6702(5) 0.9934(7) 0.104(4) Uani 1 1 d . . . . .
C62 C 0.7080(12) 0.7100(6) 0.9300(10) 0.136(7) Uani 1 1 d . . . . .
C63 C 0.7256(11) 0.6794(8) 0.8674(8) 0.143(7) Uani 1 1 d . . . . .
H63A H 0.692437 0.647803 0.860072 0.215 Uiso 1 1 calc GR . . . .
H63B H 0.781515 0.669141 0.876171 0.215 Uiso 1 1 calc GR . . . .
H63C H 0.714090 0.701604 0.825947 0.215 Uiso 1 1 calc GR . . . .
C64 C 0.6213(13) 0.7287(7) 0.9128(11) 0.174(9) Uani 1 1 d . . . . .
H64A H 0.608231 0.746832 0.953047 0.260 Uiso 1 1 calc GR . . . .
H64B H 0.586392 0.698236 0.901203 0.260 Uiso 1 1 calc GR . . . .
H64C H 0.614192 0.752783 0.873223 0.260 Uiso 1 1 calc GR . . . .
C65 C 0.7592(16) 0.7607(8) 0.9506(12) 0.238(16) Uani 1 1 d . . . . .
H65A H 0.815407 0.751175 0.961011 0.356 Uiso 1 1 calc GR . . . .
H65B H 0.744554 0.776802 0.991552 0.356 Uiso 1 1 calc GR . . . .
H65C H 0.749682 0.785764 0.912010 0.356 Uiso 1 1 calc GR . . . .
C66 C 0.5874(16) 0.2730(11) 0.8927(15) 0.230(12) Uani 1 1 d . U . . .
H66A H 0.588527 0.234531 0.892060 0.345 Uiso 1 1 calc GR . . . .
H66B H 0.607462 0.285542 0.940015 0.345 Uiso 1 1 calc GR . . . .
H66C H 0.620601 0.286826 0.861690 0.345 Uiso 1 1 calc GR . . . .
C67 C 0.4421(14) 0.2877(8) 0.9229(12) 0.174(8) Uani 1 1 d . U . . .
H67A H 0.452449 0.317095 0.955521 0.261 Uiso 1 1 calc GR . . . .
H67B H 0.456063 0.254578 0.947783 0.261 Uiso 1 1 calc GR . . . .
H67C H 0.385792 0.287185 0.901234 0.261 Uiso 1 1 calc GR . . . .
C68 C 0.4529(19) 0.2569(10) 0.8038(14) 0.243(12) Uani 1 1 d . U . . .
H68A H 0.451664 0.220774 0.820814 0.365 Uiso 1 1 calc GR . . . .
H68B H 0.483756 0.258146 0.766927 0.365 Uiso 1 1 calc GR . . . .
H68C H 0.398789 0.268862 0.785607 0.365 Uiso 1 1 calc GR . . . .
C69 C 0.4927(16) 0.2942(10) 0.8658(14) 0.175(8) Uani 1 1 d . U . . .
C70 C 0.4978(11) 0.3528(8) 0.8450(10) 0.132(5) Uani 1 1 d . U . . .
C71 C 0.4813(11) 0.3701(8) 0.7734(9) 0.133(5) Uani 1 1 d . U . . .
H71 H 0.462871 0.344141 0.739463 0.159 Uiso 1 1 calc R . . . .
C72 C 0.4897(11) 0.4208(9) 0.7493(9) 0.121(5) Uani 1 1 d . U . . .
C73 C 0.4713(12) 0.4347(9) 0.6649(10) 0.139(6) Uani 1 1 d . U . . .
C74 C 0.5434(16) 0.4154(13) 0.6409(13) 0.227(11) Uani 1 1 d . U . . .
H74A H 0.531369 0.382109 0.616033 0.341 Uiso 1 1 calc GR . . . .
H74B H 0.586205 0.409956 0.681076 0.341 Uiso 1 1 calc GR . . . .
H74C H 0.559861 0.441488 0.609924 0.341 Uiso 1 1 calc GR . . . .
C75 C 0.4591(14) 0.4923(10) 0.6541(10) 0.178(8) Uani 1 1 d . U . . .
H75A H 0.501200 0.511434 0.684984 0.267 Uiso 1 1 calc GR . . . .
H75B H 0.407660 0.502277 0.664466 0.267 Uiso 1 1 calc GR . . . .
H75C H 0.460349 0.501101 0.605847 0.267 Uiso 1 1 calc GR . . . .
C76 C 0.3875(13) 0.4020(9) 0.6370(11) 0.183(9) Uani 1 1 d . U . . .
H76A H 0.344129 0.427046 0.623045 0.275 Uiso 1 1 calc GR . . . .
H76B H 0.375955 0.379581 0.674317 0.275 Uiso 1 1 calc GR . . . .
H76C H 0.393108 0.380140 0.597221 0.275 Uiso 1 1 calc GR . . . .
N7 N 0.9599(13) 0.6434(8) 0.7151(11) 0.182(9) Uani 1 1 d . . . . .
C77 C 0.9008(13) 0.6395(9) 0.6951(12) 0.136(7) Uani 1 1 d . . . . .
C78 C 0.8153(17) 0.6324(11) 0.6567(15) 0.214(11) Uani 1 1 d . U . . .
N8 N 0.2957(17) 0.4815(10) 0.4480(13) 0.227(11) Uani 1 1 d D U . . .
C79 C 0.2892(14) 0.5181(10) 0.4691(11) 0.134(6) Uani 1 1 d D U . . .
C80 C 0.2727(17) 0.5638(12) 0.5028(15) 0.210(11) Uani 1 1 d . U . . .
H8 H 0.522(6) 0.5788(17) 0.991(5) 0.07(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
Tb1 Tb2 3.6052(8) . ?
Tb1 Tb2 3.8645(7) 3_667 ?
Tb1 O1 2.370(7) . ?
Tb1 O2 2.397(7) . ?
Tb1 O3 2.404(6) 3_667 ?
Tb1 O4 2.329(8) . ?
Tb1 O5 2.318(7) . ?
Tb1 O8 2.322(6) . ?
Tb1 N1 2.548(8) . ?
Tb1 N3 2.552(8) . ?
Tb2 Tb2 3.8755(10) 3_667 ?
Tb2 O1 2.388(6) . ?
Tb2 O2 2.398(7) . ?
Tb2 O3 2.385(6) . ?
Tb2 O6 2.300(10) . ?
Tb2 O7 2.342(9) . ?
Tb2 O8 2.346(6) 3_667 ?
Tb2 O8 2.423(7) . ?
Tb2 N5 2.546(9) . ?
O1 C2 1.318(11) . ?
O2 C20 1.331(11) . ?
O3 C38 1.334(10) . ?
O4 C59 1.230(14) . ?
O5 C61 1.263(15) . ?
O6 C70 1.240(19) . ?
O7 C72 1.226(19) . ?
N1 C1 1.363(13) . ?
N1 C9 1.325(12) . ?
N2 C5 1.389(14) . ?
N2 C10 1.180(18) . ?
N3 C19 1.358(14) . ?
N3 C27 1.343(13) . ?
N4 C23 1.419(14) . ?
N4 C28 1.261(16) . ?
N5 C37 1.360(12) . ?
N5 C45 1.299(14) . ?
N6 C41 1.448(13) . ?
N6 C46 1.258(13) . ?
C1 C2 1.458(13) . ?
C1 C6 1.429(14) . ?
C2 C3 1.373(15) . ?
C3 C4 1.354(15) . ?
C4 C5 1.387(16) . ?
C5 C6 1.416(16) . ?
C6 C7 1.430(14) . ?
C7 C8 1.366(16) . ?
C8 C9 1.375(14) . ?
C10 C11 1.465(17) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C14 C17 1.81(3) . ?
C15 C16 1.3900 . ?
C17 C18 1.424(17) . ?
C19 C20 1.415(14) . ?
C19 C24 1.424(14) . ?
C20 C21 1.335(16) . ?
C21 C22 1.399(15) . ?
C22 C23 1.389(17) . ?
C23 C24 1.391(17) . ?
C24 C25 1.414(16) . ?
C25 C26 1.337(18) . ?
C26 C27 1.388(15) . ?
C28 C29 1.461(14) . ?
C32 C33 1.3900 . ?
C32 C31 1.3900 . ?
C32 C35 1.506(15) . ?
C33 C34 1.3900 . ?
C34 C29 1.3900 . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C35 C36 1.44(2) . ?
C37 C38 1.458(14) . ?
C37 C42 1.407(13) . ?
C38 C39 1.360(13) . ?
C39 C40 1.413(13) . ?
C40 C41 1.363(16) . ?
C41 C42 1.437(14) . ?
C42 C43 1.404(16) . ?
C43 C44 1.356(15) . ?
C44 C45 1.410(15) . ?
C46 C47 1.470(15) . ?
C47 C48 1.411(16) . ?
C47 C52 1.351(17) . ?
C48 C49 1.406(18) . ?
C49 C50 1.34(2) . ?
C50 C51 1.38(2) . ?
C50 C53 1.517(19) . ?
C51 C52 1.399(18) . ?
C53 C54 1.43(2) . ?
C55 C58 1.47(2) . ?
C56 C58 1.60(2) . ?
C57 C58 1.49(2) . ?
C58 C59 1.540(18) . ?
C59 C60 1.417(17) . ?
C60 C61 1.394(18) . ?
C61 C62 1.557(18) . ?
C62 C63 1.51(3) . ?
C62 C64 1.51(3) . ?
C62 C65 1.54(2) . ?
C66 C69 1.67(3) . ?
C67 C69 1.53(3) . ?
C68 C69 1.56(3) . ?
C69 C70 1.52(3) . ?
C70 C71 1.42(2) . ?
C71 C72 1.36(2) . ?
C72 C73 1.63(2) . ?
C73 C74 1.46(3) . ?
C73 C75 1.46(3) . ?
C73 C76 1.63(3) . ?
N7 C77 1.00(2) . ?
C77 C78 1.50(3) . ?
N8 C79 1.014(17) . ?
C79 C80 1.37(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Tb2 Tb1 Tb2 62.394(16) . 3_667 ?
O1 Tb1 Tb2 70.06(15) . 3_667 ?
O1 Tb1 Tb2 40.91(14) . . ?
O1 Tb1 O2 66.1(3) . . ?
O1 Tb1 O3 78.3(2) . 3_667 ?
O1 Tb1 N1 66.3(2) . . ?
O1 Tb1 N3 103.2(3) . . ?
O2 Tb1 Tb2 100.90(15) . 3_667 ?
O2 Tb1 Tb2 41.27(16) . . ?
O2 Tb1 O3 133.2(2) . 3_667 ?
O2 Tb1 N1 110.1(3) . . ?
O2 Tb1 N3 66.4(2) . . ?
O3 Tb1 Tb2 36.05(14) 3_667 3_667 ?
O3 Tb1 Tb2 91.99(16) 3_667 . ?
O3 Tb1 N1 79.8(2) 3_667 . ?
O3 Tb1 N3 155.2(2) 3_667 . ?
O4 Tb1 Tb2 170.76(18) . . ?
O4 Tb1 Tb2 110.40(17) . 3_667 ?
O4 Tb1 O1 144.6(2) . . ?
O4 Tb1 O2 142.1(2) . . ?
O4 Tb1 O3 83.6(2) . 3_667 ?
O4 Tb1 N1 80.7(3) . . ?
O4 Tb1 N3 81.4(3) . . ?
O5 Tb1 Tb2 103.3(2) . 3_667 ?
O5 Tb1 Tb2 101.8(2) . . ?
O5 Tb1 O1 141.8(3) . . ?
O5 Tb1 O2 79.1(3) . . ?
O5 Tb1 O3 119.2(3) . 3_667 ?
O5 Tb1 O4 73.5(3) . . ?
O5 Tb1 O8 82.2(3) . . ?
O5 Tb1 N1 145.2(3) . . ?
O5 Tb1 N3 75.0(3) . . ?
O8 Tb1 Tb2 41.61(18) . . ?
O8 Tb1 Tb2 34.31(15) . 3_667 ?
O8 Tb1 O1 72.1(2) . . ?
O8 Tb1 O2 70.5(2) . . ?
O8 Tb1 O3 70.3(2) . 3_667 ?
O8 Tb1 O4 129.2(3) . . ?
O8 Tb1 N1 132.6(2) . . ?
O8 Tb1 N3 134.1(2) . . ?
N1 Tb1 Tb2 107.39(17) . 3_667 ?
N1 Tb1 Tb2 106.6(2) . . ?
N1 Tb1 N3 78.4(3) . . ?
N3 Tb1 Tb2 167.3(2) . 3_667 ?
N3 Tb1 Tb2 105.4(2) . . ?
Tb1 Tb2 Tb1 117.606(16) . 3_667 ?
Tb1 Tb2 Tb2 55.522(13) 3_667 3_667 ?
Tb1 Tb2 Tb2 62.084(16) . 3_667 ?
O1 Tb2 Tb1 111.18(16) . 3_667 ?
O1 Tb2 Tb1 40.54(16) . . ?
O1 Tb2 Tb2 69.71(16) . 3_667 ?
O1 Tb2 O2 65.8(2) . . ?
O1 Tb2 O8 70.1(2) . . ?
O1 Tb2 N5 135.0(3) . . ?
O2 Tb2 Tb1 41.23(17) . . ?
O2 Tb2 Tb1 152.3(2) . 3_667 ?
O2 Tb2 Tb2 100.57(18) . 3_667 ?
O2 Tb2 O8 68.8(2) . . ?
O2 Tb2 N5 76.5(2) . . ?
O3 Tb2 Tb1 141.79(16) . . ?
O3 Tb2 Tb1 36.37(14) . 3_667 ?
O3 Tb2 Tb2 85.87(15) . 3_667 ?
O3 Tb2 O1 147.2(2) . . ?
O3 Tb2 O2 142.9(2) . . ?
O3 Tb2 O8 102.3(2) . . ?
O3 Tb2 N5 66.5(2) . . ?
O6 Tb2 Tb1 122.8(2) . . ?
O6 Tb2 Tb1 85.2(3) . 3_667 ?
O6 Tb2 Tb2 114.8(3) . 3_667 ?
O6 Tb2 O1 82.9(3) . . ?
O6 Tb2 O2 120.4(3) . . ?
O6 Tb2 O3 88.2(3) . . ?
O6 Tb2 O7 72.6(4) . . ?
O6 Tb2 O8 144.8(3) . . ?
O6 Tb2 O8 81.3(3) . 3_667 ?
O6 Tb2 N5 139.6(3) . . ?
O7 Tb2 Tb1 111.7(2) . 3_667 ?
O7 Tb2 Tb1 128.9(2) . . ?
O7 Tb2 Tb2 162.4(2) . 3_667 ?
O7 Tb2 O1 127.8(3) . . ?
O7 Tb2 O2 87.8(3) . . ?
O7 Tb2 O3 78.3(2) . . ?
O7 Tb2 O8 139.4(3) . 3_667 ?
O7 Tb2 O8 142.2(3) . . ?
O7 Tb2 N5 71.6(3) . . ?
O8 Tb2 Tb1 91.33(17) 3_667 . ?
O8 Tb2 Tb1 33.92(14) 3_667 3_667 ?
O8 Tb2 Tb1 84.14(14) . 3_667 ?
O8 Tb2 Tb1 39.52(13) . . ?
O8 Tb2 Tb2 36.31(18) 3_667 3_667 ?
O8 Tb2 Tb2 34.98(15) . 3_667 ?
O8 Tb2 O1 77.3(2) 3_667 . ?
O8 Tb2 O2 132.6(2) 3_667 . ?
O8 Tb2 O3 70.2(2) 3_667 . ?
O8 Tb2 O8 71.3(3) 3_667 . ?
O8 Tb2 N5 115.6(2) 3_667 . ?
O8 Tb2 N5 74.1(3) . . ?
N5 Tb2 Tb1 90.91(17) . 3_667 ?
N5 Tb2 Tb1 94.6(2) . . ?
N5 Tb2 Tb2 95.2(2) . 3_667 ?
Tb1 O1 Tb2 98.5(2) . . ?
C2 O1 Tb1 121.2(6) . . ?
C2 O1 Tb2 139.7(6) . . ?
Tb1 O2 Tb2 97.5(2) . . ?
C20 O2 Tb1 120.8(6) . . ?
C20 O2 Tb2 135.9(8) . . ?
Tb2 O3 Tb1 107.6(2) . 3_667 ?
C38 O3 Tb1 126.5(5) . 3_667 ?
C38 O3 Tb2 117.7(5) . . ?
C59 O4 Tb1 136.6(7) . . ?
C61 O5 Tb1 133.7(7) . . ?
C70 O6 Tb2 135.9(12) . . ?
C72 O7 Tb2 135.8(12) . . ?
Tb1 O8 Tb2 98.9(2) . . ?
Tb1 O8 Tb2 111.8(2) . 3_667 ?
Tb2 O8 Tb2 108.7(3) 3_667 . ?
C1 N1 Tb1 113.4(5) . . ?
C9 N1 Tb1 128.7(7) . . ?
C9 N1 C1 116.7(8) . . ?
C10 N2 C5 122.2(13) . . ?
C19 N3 Tb1 114.8(6) . . ?
C27 N3 Tb1 125.9(7) . . ?
C27 N3 C19 119.2(9) . . ?
C28 N4 C23 119.3(12) . . ?
C37 N5 Tb2 113.7(7) . . ?
C45 N5 Tb2 126.4(7) . . ?
C45 N5 C37 118.2(9) . . ?
C46 N6 C41 118.5(9) . . ?
N1 C1 C2 117.7(8) . . ?
N1 C1 C6 123.3(9) . . ?
C6 C1 C2 119.0(10) . . ?
O1 C2 C1 117.2(9) . . ?
O1 C2 C3 124.9(9) . . ?
C3 C2 C1 117.8(9) . . ?
C4 C3 C2 121.9(10) . . ?
C3 C4 C5 123.6(12) . . ?
N2 C5 C6 116.8(10) . . ?
C4 C5 N2 125.5(12) . . ?
C4 C5 C6 117.5(10) . . ?
C1 C6 C7 116.1(10) . . ?
C5 C6 C1 120.1(9) . . ?
C5 C6 C7 123.8(10) . . ?
C8 C7 C6 119.2(10) . . ?
C7 C8 C9 119.6(10) . . ?
N1 C9 C8 124.9(11) . . ?
N2 C10 C11 126.9(15) . . ?
C12 C11 C10 118.3(12) . . ?
C12 C11 C16 120.0 . . ?
C16 C11 C10 121.7(12) . . ?
C11 C12 C13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 C17 103.8(12) . . ?
C15 C14 C17 133.7(12) . . ?
C14 C15 C16 120.0 . . ?
C15 C16 C11 120.0 . . ?
C18 C17 C14 79.0(15) . . ?
N3 C19 C20 118.4(9) . . ?
N3 C19 C24 120.9(10) . . ?
C20 C19 C24 120.6(10) . . ?
O2 C20 C19 119.3(10) . . ?
O2 C20 C21 122.4(10) . . ?
C21 C20 C19 118.3(9) . . ?
C20 C21 C22 122.0(11) . . ?
C23 C22 C21 121.0(13) . . ?
C22 C23 N4 122.2(12) . . ?
C22 C23 C24 118.5(10) . . ?
C24 C23 N4 119.3(10) . . ?
C23 C24 C19 119.1(10) . . ?
C23 C24 C25 124.6(10) . . ?
C25 C24 C19 116.2(11) . . ?
C26 C25 C24 122.3(10) . . ?
C25 C26 C27 118.1(11) . . ?
N3 C27 C26 123.0(11) . . ?
N4 C28 C29 123.8(12) . . ?
C33 C32 C31 120.0 . . ?
C33 C32 C35 120.6(11) . . ?
C31 C32 C35 119.3(11) . . ?
C32 C33 C34 120.0 . . ?
C33 C34 C29 120.0 . . ?
C34 C29 C28 122.3(9) . . ?
C30 C29 C28 117.7(9) . . ?
C30 C29 C34 120.0 . . ?
C29 C30 C31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C36 C35 C32 115.3(13) . . ?
N5 C37 C38 116.0(8) . . ?
N5 C37 C42 123.4(9) . . ?
C42 C37 C38 120.6(9) . . ?
O3 C38 C37 119.3(8) . . ?
O3 C38 C39 123.5(9) . . ?
C39 C38 C37 117.2(9) . . ?
C38 C39 C40 122.4(10) . . ?
C41 C40 C39 121.0(9) . . ?
C40 C41 N6 125.3(9) . . ?
C40 C41 C42 119.5(9) . . ?
C42 C41 N6 115.1(10) . . ?
C37 C42 C41 118.8(10) . . ?
C43 C42 C37 116.5(9) . . ?
C43 C42 C41 124.7(9) . . ?
C44 C43 C42 119.4(10) . . ?
C43 C44 C45 119.8(11) . . ?
N5 C45 C44 122.5(10) . . ?
N6 C46 C47 122.4(11) . . ?
C48 C47 C46 118.8(12) . . ?
C52 C47 C46 122.0(11) . . ?
C52 C47 C48 119.0(12) . . ?
C49 C48 C47 118.3(14) . . ?
C50 C49 C48 122.9(13) . . ?
C49 C50 C51 117.9(13) . . ?
C49 C50 C53 119.4(17) . . ?
C51 C50 C53 122.7(18) . . ?
C50 C51 C52 121.1(15) . . ?
C47 C52 C51 120.8(14) . . ?
C54 C53 C50 108.4(16) . . ?
C55 C58 C56 104.9(14) . . ?
C55 C58 C57 112.6(16) . . ?
C55 C58 C59 110.6(13) . . ?
C57 C58 C56 110.2(17) . . ?
C57 C58 C59 114.9(12) . . ?
C59 C58 C56 102.8(14) . . ?
O4 C59 C58 116.7(11) . . ?
O4 C59 C60 122.8(11) . . ?
C60 C59 C58 120.5(12) . . ?
C61 C60 C59 126.0(13) . . ?
O5 C61 C60 123.2(11) . . ?
O5 C61 C62 115.1(12) . . ?
C60 C61 C62 121.6(13) . . ?
C63 C62 C61 107.2(13) . . ?
C63 C62 C64 108.3(15) . . ?
C63 C62 C65 116(2) . . ?
C64 C62 C61 108.8(17) . . ?
C64 C62 C65 106.0(17) . . ?
C65 C62 C61 110.5(13) . . ?
C67 C69 C66 112(2) . . ?
C67 C69 C68 106(2) . . ?
C68 C69 C66 107(2) . . ?
C70 C69 C66 107(2) . . ?
C70 C69 C67 111.1(19) . . ?
C70 C69 C68 114(2) . . ?
O6 C70 C69 114.9(18) . . ?
O6 C70 C71 122.6(19) . . ?
C71 C70 C69 122.5(19) . . ?
C72 C71 C70 126.8(17) . . ?
O7 C72 C71 122.8(17) . . ?
O7 C72 C73 115.6(18) . . ?
C71 C72 C73 121.6(18) . . ?
C74 C73 C72 103.7(17) . . ?
C74 C73 C76 117(2) . . ?
C75 C73 C72 110.1(16) . . ?
C75 C73 C74 112(2) . . ?
C75 C73 C76 110.8(18) . . ?
C76 C73 C72 102.0(16) . . ?
N7 C77 C78 173(3) . . ?
N8 C79 C80 171(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 C2 C1 -17.6(12) . . . . ?
Tb1 O1 C2 C3 161.3(10) . . . . ?
Tb1 O2 C20 C19 -0.6(15) . . . . ?
Tb1 O2 C20 C21 178.6(11) . . . . ?
Tb1 O3 C38 C37 120.7(9) 3_667 . . . ?
Tb1 O3 C38 C39 -61.8(14) 3_667 . . . ?
Tb1 O4 C59 C58 177.8(10) . . . . ?
Tb1 O4 C59 C60 -1(2) . . . . ?
Tb1 O5 C61 C60 -25(2) . . . . ?
Tb1 O5 C61 C62 153.4(12) . . . . ?
Tb1 N1 C1 C2 14.4(11) . . . . ?
Tb1 N1 C1 C6 -166.1(8) . . . . ?
Tb1 N1 C9 C8 163.9(8) . . . . ?
Tb1 N3 C19 C20 4.3(13) . . . . ?
Tb1 N3 C19 C24 -175.7(9) . . . . ?
Tb1 N3 C27 C26 177.8(12) . . . . ?
Tb2 O1 C2 C1 173.2(7) . . . . ?
Tb2 O1 C2 C3 -8.0(18) . . . . ?
Tb2 O2 C20 C19 -147.2(9) . . . . ?
Tb2 O2 C20 C21 32.0(19) . . . . ?
Tb2 O3 C38 C37 -23.8(13) . . . . ?
Tb2 O3 C38 C39 153.7(9) . . . . ?
Tb2 O6 C70 C69 -168.4(14) . . . . ?
Tb2 O6 C70 C71 13(3) . . . . ?
Tb2 O7 C72 C71 -14(3) . . . . ?
Tb2 O7 C72 C73 165.3(9) . . . . ?
Tb2 N5 C37 C38 16.2(13) . . . . ?
Tb2 N5 C37 C42 -165.5(10) . . . . ?
Tb2 N5 C45 C44 163.1(11) . . . . ?
O1 C2 C3 C4 -178.3(12) . . . . ?
O2 C20 C21 C22 -172.9(14) . . . . ?
O3 C38 C39 C40 176.6(10) . . . . ?
O4 C59 C60 C61 9(3) . . . . ?
O5 C61 C62 C63 -60(2) . . . . ?
O5 C61 C62 C64 57(2) . . . . ?
O5 C61 C62 C65 173.2(19) . . . . ?
O6 C70 C71 C72 3(3) . . . . ?
O7 C72 C73 C74 103(2) . . . . ?
O7 C72 C73 C75 -18(2) . . . . ?
O7 C72 C73 C76 -135.4(16) . . . . ?
N1 C1 C2 O1 0.5(14) . . . . ?
N1 C1 C2 C3 -178.4(10) . . . . ?
N1 C1 C6 C5 177.5(11) . . . . ?
N1 C1 C6 C7 -2.1(16) . . . . ?
N2 C5 C6 C1 -174.3(11) . . . . ?
N2 C5 C6 C7 5.3(19) . . . . ?
N2 C10 C11 C12 -6(3) . . . . ?
N2 C10 C11 C16 170.9(17) . . . . ?
N3 C19 C20 O2 -2.7(17) . . . . ?
N3 C19 C20 C21 178.0(12) . . . . ?
N3 C19 C24 C23 175.5(13) . . . . ?
N3 C19 C24 C25 -2.8(19) . . . . ?
N4 C23 C24 C19 -172.6(12) . . . . ?
N4 C23 C24 C25 6(2) . . . . ?
N4 C28 C29 C34 -8.3(17) . . . . ?
N4 C28 C29 C30 171.0(11) . . . . ?
N5 C37 C38 O3 3.7(16) . . . . ?
N5 C37 C38 C39 -173.9(10) . . . . ?
N5 C37 C42 C41 178.1(11) . . . . ?
N5 C37 C42 C43 -2.0(19) . . . . ?
N6 C41 C42 C37 179.4(11) . . . . ?
N6 C41 C42 C43 0(2) . . . . ?
N6 C46 C47 C48 -175.3(13) . . . . ?
N6 C46 C47 C52 0(2) . . . . ?
C1 N1 C9 C8 -2.7(16) . . . . ?
C1 C2 C3 C4 0.6(19) . . . . ?
C1 C6 C7 C8 1.7(16) . . . . ?
C2 C1 C6 C5 -3.0(16) . . . . ?
C2 C1 C6 C7 177.4(10) . . . . ?
C2 C3 C4 C5 -2(2) . . . . ?
C3 C4 C5 N2 176.6(14) . . . . ?
C3 C4 C5 C6 2(2) . . . . ?
C4 C5 C6 C1 1.2(19) . . . . ?
C4 C5 C6 C7 -179.2(12) . . . . ?
C5 N2 C10 C11 -176.5(15) . . . . ?
C5 C6 C7 C8 -178.0(12) . . . . ?
C6 C1 C2 O1 -179.0(9) . . . . ?
C6 C1 C2 C3 2.1(16) . . . . ?
C6 C7 C8 C9 -1.8(17) . . . . ?
C7 C8 C9 N1 2.5(18) . . . . ?
C9 N1 C1 C2 -176.9(9) . . . . ?
C9 N1 C1 C6 2.6(15) . . . . ?
C10 N2 C5 C4 -12(3) . . . . ?
C10 N2 C5 C6 162.8(17) . . . . ?
C10 C11 C12 C13 177.3(15) . . . . ?
C10 C11 C16 C15 -177.2(15) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C12 C13 C14 C17 164.5(12) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C13 C14 C17 C18 131.9(14) . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C15 C14 C17 C18 -67(2) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C17 C14 C15 C16 -159.0(16) . . . . ?
C19 N3 C27 C26 -2(2) . . . . ?
C19 C20 C21 C22 6(2) . . . . ?
C19 C24 C25 C26 -1(2) . . . . ?
C20 C19 C24 C23 -5(2) . . . . ?
C20 C19 C24 C25 177.1(13) . . . . ?
C20 C21 C22 C23 -4(3) . . . . ?
C21 C22 C23 N4 176.7(15) . . . . ?
C21 C22 C23 C24 -3(3) . . . . ?
C22 C23 C24 C19 7(2) . . . . ?
C22 C23 C24 C25 -175.2(16) . . . . ?
C23 N4 C28 C29 175.6(11) . . . . ?
C23 C24 C25 C26 -178.7(17) . . . . ?
C24 C19 C20 O2 177.3(12) . . . . ?
C24 C19 C20 C21 -1.9(19) . . . . ?
C24 C25 C26 C27 3(3) . . . . ?
C25 C26 C27 N3 -1(3) . . . . ?
C27 N3 C19 C20 -175.9(11) . . . . ?
C27 N3 C19 C24 4.0(17) . . . . ?
C28 N4 C23 C22 -43(2) . . . . ?
C28 N4 C23 C24 136.5(15) . . . . ?
C28 C29 C30 C31 -179.4(9) . . . . ?
C32 C33 C34 C29 0.0 . . . . ?
C33 C32 C31 C30 0.0 . . . . ?
C33 C32 C35 C36 89.6(19) . . . . ?
C33 C34 C29 C28 179.4(9) . . . . ?
C33 C34 C29 C30 0.0 . . . . ?
C34 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C31 C32 C35 C36 -86.1(19) . . . . ?
C35 C32 C33 C34 -175.6(9) . . . . ?
C35 C32 C31 C30 175.7(9) . . . . ?
C37 N5 C45 C44 -1(2) . . . . ?
C37 C38 C39 C40 -5.9(17) . . . . ?
C37 C42 C43 C44 4(2) . . . . ?
C38 C37 C42 C41 -3.7(18) . . . . ?
C38 C37 C42 C43 176.2(12) . . . . ?
C38 C39 C40 C41 -0.2(18) . . . . ?
C39 C40 C41 N6 -177.5(11) . . . . ?
C39 C40 C41 C42 4.5(18) . . . . ?
C40 C41 C42 C37 -2.5(19) . . . . ?
C40 C41 C42 C43 177.7(13) . . . . ?
C41 N6 C46 C47 -177.2(12) . . . . ?
C41 C42 C43 C44 -176.4(14) . . . . ?
C42 C37 C38 O3 -174.6(11) . . . . ?
C42 C37 C38 C39 7.8(17) . . . . ?
C42 C43 C44 C45 -4(2) . . . . ?
C43 C44 C45 N5 3(2) . . . . ?
C45 N5 C37 C38 -177.4(11) . . . . ?
C45 N5 C37 C42 0.8(18) . . . . ?
C46 N6 C41 C40 42.3(19) . . . . ?
C46 N6 C41 C42 -139.7(13) . . . . ?
C46 C47 C48 C49 179.2(13) . . . . ?
C46 C47 C52 C51 -179.1(16) . . . . ?
C47 C48 C49 C50 -2(2) . . . . ?
C48 C47 C52 C51 -4(3) . . . . ?
C48 C49 C50 C51 0(3) . . . . ?
C48 C49 C50 C53 -178.4(15) . . . . ?
C49 C50 C51 C52 1(3) . . . . ?
C49 C50 C53 C54 -96(3) . . . . ?
C50 C51 C52 C47 2(3) . . . . ?
C51 C50 C53 C54 86(3) . . . . ?
C52 C47 C48 C49 4(2) . . . . ?
C53 C50 C51 C52 178.5(18) . . . . ?
C55 C58 C59 O4 39(2) . . . . ?
C55 C58 C59 C60 -142.4(17) . . . . ?
C56 C58 C59 O4 -72.8(17) . . . . ?
C56 C58 C59 C60 106.1(17) . . . . ?
C57 C58 C59 O4 167.6(16) . . . . ?
C57 C58 C59 C60 -14(3) . . . . ?
C58 C59 C60 C61 -170.3(17) . . . . ?
C59 C60 C61 O5 4(3) . . . . ?
C59 C60 C61 C62 -173.8(17) . . . . ?
C60 C61 C62 C63 118.3(17) . . . . ?
C60 C61 C62 C64 -124.8(18) . . . . ?
C60 C61 C62 C65 -9(3) . . . . ?
C66 C69 C70 O6 -71(2) . . . . ?
C66 C69 C70 C71 107(2) . . . . ?
C67 C69 C70 O6 51(3) . . . . ?
C67 C69 C70 C71 -130(2) . . . . ?
C68 C69 C70 O6 171(2) . . . . ?
C68 C69 C70 C71 -11(3) . . . . ?
C69 C70 C71 C72 -175(2) . . . . ?
C70 C71 C72 O7 -3(3) . . . . ?
C70 C71 C72 C73 177.9(16) . . . . ?
C71 C72 C73 C74 -78(2) . . . . ?
C71 C72 C73 C75 161.6(18) . . . . ?
C71 C72 C73 C76 44(2) . . . . ?

_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 1947267'
loop_
_audit_author_name
_audit_author_address
'ming fang'
;Hebei Normal University of Science and Technology
China
;
_audit_update_record             
;
2019-10-14 deposited with the CCDC.	2019-11-19 downloaded from the CCDC.
;
_audit_creation_date             2019-10-13
_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         '2(C76 H84 Dy2 N6 O8), C2 H3 N'
_chemical_formula_sum            'C154 H171 Dy4 N13 O16'
_chemical_formula_weight         3110.03
_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                   17.010(3)
_cell_length_b                   20.099(4)
_cell_length_c                   24.220(3)
_cell_angle_alpha                98.158(3)
_cell_angle_beta                 93.186(3)
_cell_angle_gamma                110.613(4)
_cell_volume                     7622(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17527
_cell_measurement_temperature    386(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.795
_shelx_estimated_absorpt_T_min   0.595
_exptl_absorpt_coefficient_mu    2.001
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3156
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            77624
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         2.999
_diffrn_ambient_temperature      386.3
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20275
_reflns_number_total             26235
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         3.763
_refine_diff_density_min         -4.005
_refine_diff_density_rms         0.241
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1722
_refine_ls_number_reflns         26235
_refine_ls_number_restraints     398
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0788
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1379P)²+70.1336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2298
_refine_ls_wR_factor_ref         0.2397
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H16C,H16D,H16E} of C164, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  {H13A,H13B,H13C} of C130, {H13D,H13E,H13F} of C131, {H13G,H13H,H13I} of
  C132, {H13J,H13K,H13L} of C133, {H13M,H13N,H13O} of C139, {H14A,H14B,H14C} of
  C140, {H14D,H14E,H14F} of C141, {H66A,H66B,H66C} of C66, {H54A,H54B,H54C} of
  C54, {H65A,H65B,H65C} of C65, {H36A,H36B,H36C} of C36, {H57A,H57B,H57C} of
  C57, {H64A,H64B,H64C} of C64, {H67A,H67B,H67C} of C67, {H68A,H68B,H68C} of
  C68, {H74A,H74B,H74C} of C74, {H56A,H56B,H56C} of C56, {H55A,H55B,H55C} of
  C55, {H63A,H63B,H63C} of C63, {H18A,H18B,H18C} of C18, {H15I,H15J,H15K} of
  C152, {H14G,H14H,H14I} of C142, {H14J,H14K,H14L} of C143, {H14M,H14N,H14O} of
  C144, {H15C,H15D,H15E} of C150, {H15F,H15G,H15H} of C151, {H11C,H11D,H11E} of
  C112, {H94A,H94B,H94C} of C94, {H76A,H76B,H76C} of C76, {H75A,H75B,H75C} of
  C75
2. Restrained distances
 C152-C149
 1.54 with sigma of 0.02
 C149-C150
 1.54 with sigma of 0.02
 C149-C151
 1.54 with sigma of 0.02
 C151-C152
 2.54 with sigma of 0.02
 C151-C150
 2.54 with sigma of 0.02
 C150-C152
 2.54 with sigma of 0.02
 H136-H14F
 2.2 with sigma of 0.02
3. Rigid bond restraints
 N6, C46
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C149 \\sim C150 \\sim C151 \\sim C152: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02
C16A \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15A: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02
C140 \\sim C138 \\sim C141 \\sim C139: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(N6) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48)
\\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C51) \\sim Ueq,
Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C86) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C89)
\\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C92) \\sim Ueq,
Uanis(C93) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C145) \\sim Ueq, Uanis(C151) \\sim Ueq, Uanis(C149) \\sim Ueq,
Uanis(C150) \\sim Ueq, Uanis(C152) \\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(C141)
\\sim Ueq, Uanis(C140) \\sim Ueq, Uanis(C81) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C105) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C107) \\sim Ueq,
Uanis(C108) \\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(C111) \\sim Ueq,
Uanis(C112) \\sim Ueq, Uanis(C110) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C164) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C133) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O10) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C135) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15A) \\sim Ueq,
Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C139) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C163) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C76) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C131) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C41) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C15B)=Sof(H15B)=Sof(C16B)=Sof(H16B)=1-FVAR(1)
 Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 O8(H8), O16(H16)
6.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C35(H35A,H35B), C53(H53A,H53B), C93(H93A,H93B), C111(H11A,
 H11B), C129(H12A,H12B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8A), C9(H9), C10(H10), C12(H12), C13(H13),
 C15A(H15A), C16A(H16A), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27),
 C28(H28), C30(H30), C31(H31), C33(H33), C34(H34), C39(H39), C40(H40), C43(H43),
  C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C51(H51), C52(H52),
 C60(H60), C71(H71), C79(H79), C80(H80), C83(H83), C84(H84), C85(H85), C86(H86),
  C88(H88), C89(H89), C91(H91), C92(H92), C97(H97), C98(H98), C101(H101),
 C102(H102), C103(H103), C104(H104), C106(H106), C107(H107), C109(H109),
 C110(H110), C115(H115), C116(H116), C119(H119), C120(H120), C121(H121),
 C122(H122), C124(H124), C125(H125), C127(H127), C128(H128), C136(H136),
 C147(H147), C15B(H15B), C16B(H16B)
6.d Fitted hexagon refined as free rotating group:
 C29(C30,C31,C32,C33,C34)
6.e Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C36(H36A,H36B,H36C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C63(H63A,H63B,H63C), C64(H64A,
 H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C),
 C68(H68A,H68B,H68C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,H76B,
 H76C), C94(H94A,H94B,H94C), C112(H11C,H11D,H11E), C130(H13A,H13B,H13C),
 C131(H13D,H13E,H13F), C132(H13G,H13H,H13I), C133(H13J,H13K,H13L), C139(H13M,
 H13N,H13O), C140(H14A,H14B,H14C), C141(H14D,H14E,H14F), C142(H14G,H14H,H14I),
 C143(H14J,H14K,H14L), C144(H14M,H14N,H14O), C150(H15C,H15D,H15E), C151(H15F,
 H15G,H15H), C164(H16C,H16D,H16E), C152(H15I,H15J,H15K)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy -0.59476(3) -0.05679(3) 0.03311(2) 0.02823(14) Uani 1 1 d . . . . .
Dy2 Dy -0.39179(3) -0.05527(3) 0.08244(2) 0.02997(14) Uani 1 1 d . . . . .
Dy3 Dy -0.04610(3) 0.06565(2) 0.47201(2) 0.02945(14) Uani 1 1 d . . . . .
Dy4 Dy 0.14734(3) 0.06108(2) 0.42371(2) 0.03018(14) Uani 1 1 d . . . . .
O1 O -0.6772(5) -0.0539(4) -0.0471(3) 0.0345(16) Uani 1 1 d . . . . .
O2 O -0.5348(5) -0.1285(4) 0.0817(3) 0.0354(17) Uani 1 1 d . . . . .
O3 O -0.4783(4) 0.0137(4) 0.1030(3) 0.0326(15) Uani 1 1 d . U . . .
O4 O -0.7246(4) -0.1408(4) 0.0465(3) 0.0337(16) Uani 1 1 d . . . . .
O5 O -0.6611(4) 0.0054(4) 0.0875(3) 0.0337(16) Uani 1 1 d . . . . .
O6 O -0.2579(4) -0.0534(4) 0.0975(3) 0.0343(16) Uani 1 1 d . . . . .
O7 O -0.3911(5) -0.1614(4) 0.0285(3) 0.0382(17) Uani 1 1 d . . . . .
O8 O -0.4633(4) -0.0530(4) -0.0009(3) 0.0329(16) Uani 1 1 d . . . . .
H8 H -0.470260 -0.094727 -0.029821 0.039 Uiso 1 1 calc R . . . .
O9 O -0.1235(5) 0.0551(4) 0.5505(3) 0.0360(17) Uani 1 1 d . . . . .
O10 O 0.0005(4) 0.0027(4) 0.3973(3) 0.0298(15) Uani 1 1 d . U . . .
O11 O 0.0730(5) 0.1430(4) 0.4318(3) 0.0340(16) Uani 1 1 d . . . . .
O12 O -0.1761(5) 0.0079(4) 0.4160(3) 0.049(2) Uani 1 1 d . . . . .
O13 O -0.1022(5) 0.1532(4) 0.4609(3) 0.0409(18) Uani 1 1 d . . . . .
O14 O 0.2455(5) 0.1580(4) 0.4856(3) 0.044(2) Uani 1 1 d . . . . .
O15 O 0.2768(5) 0.0580(4) 0.4072(3) 0.0438(19) Uani 1 1 d . . . . .
O16 O -0.0805(4) -0.0509(4) 0.4955(3) 0.0319(15) Uani 1 1 d . U . . .
H16 H -0.113038 -0.088874 0.464093 0.038 Uiso 1 1 calc R . . . .
N1 N -0.6301(5) -0.1681(4) -0.0410(3) 0.0293(18) Uani 1 1 d . . . . .
N2 N -0.8419(7) -0.3155(5) -0.1946(4) 0.049(3) Uani 1 1 d . . . . .
N3 N -0.4180(6) -0.1510(5) 0.1479(4) 0.037(2) Uani 1 1 d . . . . .
N4 N -0.6215(7) -0.3866(6) 0.1676(4) 0.051(3) Uani 1 1 d . . . . .
N5 N -0.3480(6) 0.0275(5) 0.1767(4) 0.040(2) Uani 1 1 d . . . . .
N6 N -0.3677(6) 0.2461(5) 0.2822(4) 0.042(2) Uani 1 1 d . U . . .
N7 N 0.0226(5) 0.1687(4) 0.5545(3) 0.0316(19) Uani 1 1 d . . . . .
N8 N -0.0474(6) 0.3035(5) 0.7141(4) 0.040(2) Uani 1 1 d . . . . .
N9 N 0.1086(5) -0.0130(5) 0.3249(3) 0.0326(19) Uani 1 1 d . . . . .
N10 N -0.1081(6) -0.2268(5) 0.2159(4) 0.039(2) Uani 1 1 d . . . . .
N11 N 0.1982(5) 0.1615(4) 0.3653(3) 0.0295(18) Uani 1 1 d . . . . .
N12 N 0.2250(7) 0.4105(5) 0.3643(4) 0.046(2) Uani 1 1 d . . . . .
C1 C -0.6978(6) -0.1788(6) -0.0794(4) 0.031(2) Uani 1 1 d . . . . .
C2 C -0.7238(6) -0.1187(6) -0.0804(4) 0.032(2) Uani 1 1 d . . . . .
C3 C -0.7942(7) -0.1271(6) -0.1158(5) 0.036(2) Uani 1 1 d . . . . .
H3 H -0.814476 -0.089719 -0.115239 0.043 Uiso 1 1 calc R . . . .
C4 C -0.8359(7) -0.1942(6) -0.1536(5) 0.038(3) Uani 1 1 d . . . . .
H4 H -0.884121 -0.199798 -0.176708 0.046 Uiso 1 1 calc R . . . .
C5 C -0.8071(7) -0.2503(5) -0.1569(5) 0.037(2) Uani 1 1 d . . . . .
C6 C -0.7390(7) -0.2447(5) -0.1171(4) 0.033(2) Uani 1 1 d . . . . .
C7 C -0.7072(8) -0.2988(6) -0.1139(5) 0.045(3) Uani 1 1 d . . . . .
H7 H -0.732499 -0.342925 -0.137791 0.054 Uiso 1 1 calc R . . . .
C8 C -0.6396(8) -0.2888(7) -0.0765(5) 0.048(3) Uani 1 1 d . . . . .
H8A H -0.618596 -0.325462 -0.074917 0.058 Uiso 1 1 calc R . . . .
C9 C -0.6016(7) -0.2212(6) -0.0399(5) 0.037(2) Uani 1 1 d . . . . .
H9 H -0.555183 -0.214187 -0.014514 0.045 Uiso 1 1 calc R . . . .
C10 C -0.8731(7) -0.3140(6) -0.2436(4) 0.039(2) Uani 1 1 d . U . . .
H10 H -0.876193 -0.270883 -0.251252 0.046 Uiso 1 1 calc R . . . .
C11 C -0.9044(9) -0.3783(7) -0.2881(5) 0.050(3) Uani 1 1 d . U . . .
C12 C -0.9344(10) -0.3744(8) -0.3393(6) 0.061(3) Uani 1 1 d . U . . .
H12 H -0.939589 -0.331623 -0.346059 0.073 Uiso 1 1 calc R . . . .
C13 C -0.9579(10) -0.4334(8) -0.3825(6) 0.066(3) Uani 1 1 d . U . . .
H13 H -0.973231 -0.427820 -0.418527 0.079 Uiso 1 1 calc R . . . .
C14 C -0.9591(10) -0.4978(8) -0.3741(6) 0.065(3) Uani 1 1 d . U . . .
C15A C -0.9574(19) -0.5079(14) -0.3203(11) 0.049(5) Uani 0.50(3) 1 d . U P A 1
H15A H -0.973767 -0.554468 -0.312199 0.059 Uiso 0.50(3) 1 calc R . P A 1
C16A C -0.9303(18) -0.4466(13) -0.2750(11) 0.046(4) Uani 0.50(3) 1 d . U P A 1
H16A H -0.930351 -0.453254 -0.237787 0.055 Uiso 0.50(3) 1 calc R . P A 1
C17 C -0.9918(12) -0.5640(9) -0.4200(7) 0.079(5) Uani 1 1 d . U . . .
H17A H -1.010021 -0.607061 -0.403077 0.094 Uiso 1 1 calc R . . . .
H17B H -1.040330 -0.563048 -0.442435 0.094 Uiso 1 1 calc R . . . .
C18 C -0.9293(17) -0.5666(11) -0.4549(12) 0.140(11) Uani 1 1 d . . . . .
H18A H -0.954834 -0.601651 -0.488226 0.211 Uiso 1 1 calc GR . . . .
H18B H -0.887996 -0.579925 -0.435273 0.211 Uiso 1 1 calc GR . . . .
H18C H -0.902261 -0.520020 -0.464961 0.211 Uiso 1 1 calc GR . . . .
C19 C -0.4968(7) -0.2017(6) 0.1403(4) 0.036(3) Uani 1 1 d . . . . .
C20 C -0.5577(7) -0.1882(6) 0.1041(4) 0.036(3) Uani 1 1 d . . . . .
C21 C -0.6385(7) -0.2409(6) 0.0928(5) 0.041(3) Uani 1 1 d . . . . .
H21 H -0.679492 -0.234054 0.069601 0.049 Uiso 1 1 calc R . . . .
C22 C -0.6587(7) -0.3039(6) 0.1158(5) 0.039(3) Uani 1 1 d . . . . .
H22 H -0.713386 -0.337824 0.107613 0.047 Uiso 1 1 calc R . . . .
C23 C -0.6019(8) -0.3178(7) 0.1496(5) 0.044(3) Uani 1 1 d . . . . .
C24 C -0.5195(8) -0.2660(7) 0.1631(5) 0.048(3) Uani 1 1 d . . . . .
C25 C -0.4548(9) -0.2756(7) 0.1964(5) 0.048(3) Uani 1 1 d . . . . .
H25 H -0.466486 -0.316713 0.212706 0.058 Uiso 1 1 calc R . . . .
C26 C -0.3745(8) -0.2242(7) 0.2047(6) 0.052(3) Uani 1 1 d . . . . .
H26 H -0.331667 -0.229354 0.227232 0.063 Uiso 1 1 calc R . . . .
C27 C -0.3591(8) -0.1640(6) 0.1785(5) 0.043(3) Uani 1 1 d . . . . .
H27 H -0.304005 -0.130781 0.182624 0.052 Uiso 1 1 calc R . . . .
C28 C -0.6941(9) -0.4176(7) 0.1810(5) 0.053(3) Uani 1 1 d . . . . .
H28 H -0.729018 -0.391030 0.185915 0.063 Uiso 1 1 calc R . . . .
C29 C -0.7276(6) -0.4935(4) 0.1893(5) 0.066(4) Uani 1 1 d . . . . .
C30 C -0.8078(7) -0.5198(6) 0.2065(5) 0.079(5) Uani 1 1 d G . . . .
H30 H -0.836744 -0.488865 0.215383 0.095 Uiso 1 1 calc R . . . .
C31 C -0.8448(6) -0.5924(7) 0.2104(5) 0.089(5) Uani 1 1 d G U . . .
H31 H -0.898499 -0.610009 0.221860 0.106 Uiso 1 1 calc R . . . .
C32 C -0.8016(8) -0.6387(5) 0.1971(5) 0.107(9) Uani 1 1 d G . . . .
C33 C -0.7214(8) -0.6124(6) 0.1799(6) 0.107(7) Uani 1 1 d G . . . .
H33 H -0.692498 -0.643358 0.170959 0.129 Uiso 1 1 calc R . . . .
C34 C -0.6844(6) -0.5398(6) 0.1760(6) 0.093(6) Uani 1 1 d G . . . .
H34 H -0.630742 -0.522214 0.164483 0.112 Uiso 1 1 calc R . . . .
C35 C -0.8446(16) -0.7198(11) 0.1979(10) 0.125(10) Uani 1 1 d . . . . .
H35A H -0.801740 -0.740796 0.202163 0.149 Uiso 1 1 calc R . . . .
H35B H -0.876668 -0.726343 0.229949 0.149 Uiso 1 1 calc R . . . .
C36 C -0.9029(17) -0.7585(12) 0.1449(11) 0.133(11) Uani 1 1 d . . . . .
H36A H -0.870187 -0.758943 0.113950 0.200 Uiso 1 1 calc GR . . . .
H36B H -0.940856 -0.733996 0.138091 0.200 Uiso 1 1 calc GR . . . .
H36C H -0.934852 -0.807189 0.149006 0.200 Uiso 1 1 calc GR . . . .
C37 C -0.3842(7) 0.0789(6) 0.1837(4) 0.036(2) Uani 1 1 d . . . . .
C38 C -0.4526(7) 0.0720(6) 0.1427(4) 0.035(2) Uani 1 1 d . . . . .
C39 C -0.4876(7) 0.1237(6) 0.1482(5) 0.041(3) Uani 1 1 d . . . . .
H39 H -0.530514 0.120617 0.121259 0.049 Uiso 1 1 calc R . . . .
C40 C -0.4600(7) 0.1823(6) 0.1942(5) 0.042(3) Uani 1 1 d . . . . .
H40 H -0.485496 0.216537 0.196955 0.051 Uiso 1 1 calc R . . . .
C41 C -0.3968(7) 0.1890(6) 0.2341(4) 0.037(2) Uani 1 1 d . U . . .
C42 C -0.3573(7) 0.1381(6) 0.2303(4) 0.038(3) Uani 1 1 d . . . . .
C43 C -0.2895(8) 0.1414(6) 0.2692(5) 0.045(3) Uani 1 1 d . . . . .
H43 H -0.269262 0.178917 0.299735 0.054 Uiso 1 1 calc R . . . .
C44 C -0.2547(8) 0.0910(7) 0.2623(5) 0.046(3) Uani 1 1 d . . . . .
H44 H -0.211113 0.092690 0.288016 0.055 Uiso 1 1 calc R . . . .
C45 C -0.2859(7) 0.0344(7) 0.2143(5) 0.043(3) Uani 1 1 d . . . . .
H45 H -0.260344 0.000312 0.209517 0.051 Uiso 1 1 calc R . . . .
C46 C -0.4159(12) 0.2708(10) 0.3045(8) 0.082(5) Uani 1 1 d . U . . .
H46 H -0.472316 0.252169 0.289263 0.098 Uiso 1 1 calc R . . . .
C47 C -0.3900(11) 0.3296(9) 0.3551(7) 0.074(4) Uani 1 1 d . U . . .
C48 C -0.3141(10) 0.3588(8) 0.3777(6) 0.063(4) Uani 1 1 d . U . . .
H48 H -0.272273 0.344349 0.362829 0.076 Uiso 1 1 calc R . . . .
C49 C -0.2934(11) 0.4128(9) 0.4252(6) 0.068(4) Uani 1 1 d . U . . .
H49 H -0.237116 0.432212 0.440672 0.081 Uiso 1 1 calc R . . . .
C50 C -0.3437(11) 0.4378(10) 0.4490(7) 0.075(4) Uani 1 1 d . U . . .
C51 C -0.4316(14) 0.4003(12) 0.4290(9) 0.102(6) Uani 1 1 d . U . . .
H51 H -0.473159 0.412437 0.446558 0.122 Uiso 1 1 calc R . . . .
C52 C -0.4532(12) 0.3448(11) 0.3820(8) 0.089(5) Uani 1 1 d . U . . .
H52 H -0.509677 0.318228 0.369072 0.107 Uiso 1 1 calc R . . . .
C53 C -0.3161(11) 0.4955(10) 0.5000(7) 0.077(4) Uani 1 1 d . U . . .
H53A H -0.278723 0.484513 0.525856 0.093 Uiso 1 1 calc R . . . .
H53B H -0.284164 0.541050 0.488912 0.093 Uiso 1 1 calc R . . . .
C54 C -0.3858(12) 0.5035(9) 0.5288(8) 0.091(6) Uani 1 1 d . . . . .
H54A H -0.423182 0.514379 0.503449 0.137 Uiso 1 1 calc GR . . . .
H54B H -0.364004 0.542070 0.560377 0.137 Uiso 1 1 calc GR . . . .
H54C H -0.416106 0.459397 0.541542 0.137 Uiso 1 1 calc GR . . . .
C55 C -0.8506(8) -0.2684(7) 0.0202(6) 0.057(4) Uani 1 1 d . . . . .
H55A H -0.900961 -0.310013 0.007365 0.086 Uiso 1 1 calc GR . . . .
H55B H -0.818855 -0.277775 0.050197 0.086 Uiso 1 1 calc GR . . . .
H55C H -0.816834 -0.258254 -0.010248 0.086 Uiso 1 1 calc GR . . . .
C56 C -0.9321(8) -0.1943(8) -0.0044(5) 0.058(4) Uani 1 1 d . . . . .
H56A H -0.905792 -0.191744 -0.038524 0.088 Uiso 1 1 calc GR . . . .
H56B H -0.942363 -0.150602 0.006826 0.088 Uiso 1 1 calc GR . . . .
H56C H -0.984828 -0.234637 -0.010622 0.088 Uiso 1 1 calc GR . . . .
C57 C -0.9198(8) -0.2160(7) 0.0942(5) 0.047(3) Uani 1 1 d . . . . .
H57A H -0.969256 -0.259310 0.085783 0.071 Uiso 1 1 calc GR . . . .
H57B H -0.936064 -0.175715 0.106744 0.071 Uiso 1 1 calc GR . . . .
H57C H -0.882303 -0.220680 0.123290 0.071 Uiso 1 1 calc GR . . . .
C58 C -0.8746(7) -0.2037(6) 0.0412(5) 0.044(3) Uani 1 1 d . . . . .
C59 C -0.7950(7) -0.1346(6) 0.0565(5) 0.041(3) Uani 1 1 d . . . . .
C60 C -0.8042(7) -0.0681(7) 0.0802(5) 0.049(3) Uani 1 1 d . . . . .
H60 H -0.858149 -0.068555 0.085344 0.059 Uiso 1 1 calc R . . . .
C61 C -0.7370(7) -0.0044(6) 0.0955(4) 0.036(2) Uani 1 1 d . . . . .
C62 C -0.7527(7) 0.0631(6) 0.1251(5) 0.042(3) Uani 1 1 d . . . . .
C63 C -0.7205(10) 0.1217(8) 0.0909(7) 0.064(4) Uani 1 1 d . . . . .
H63A H -0.665153 0.125349 0.081573 0.095 Uiso 1 1 calc GR . . . .
H63B H -0.717509 0.166839 0.112139 0.095 Uiso 1 1 calc GR . . . .
H63C H -0.758121 0.110581 0.057010 0.095 Uiso 1 1 calc GR . . . .
C64 C -0.7041(8) 0.0853(7) 0.1831(5) 0.053(3) Uani 1 1 d . . . . .
H64A H -0.724484 0.046581 0.203989 0.079 Uiso 1 1 calc GR . . . .
H64B H -0.711907 0.127329 0.202234 0.079 Uiso 1 1 calc GR . . . .
H64C H -0.645090 0.095969 0.179901 0.079 Uiso 1 1 calc GR . . . .
C65 C -0.8452(8) 0.0500(7) 0.1325(6) 0.051(3) Uani 1 1 d . . . . .
H65A H -0.878244 0.034165 0.096373 0.076 Uiso 1 1 calc GR . . . .
H65B H -0.850070 0.094029 0.150223 0.076 Uiso 1 1 calc GR . . . .
H65C H -0.865553 0.013638 0.155416 0.076 Uiso 1 1 calc GR . . . .
C66 C -0.0879(8) -0.0086(8) 0.0581(6) 0.056(3) Uani 1 1 d . . . . .
H66A H -0.027489 0.013532 0.065862 0.084 Uiso 1 1 calc GR . . . .
H66B H -0.112259 0.027952 0.062568 0.084 Uiso 1 1 calc GR . . . .
H66C H -0.102592 -0.034634 0.020270 0.084 Uiso 1 1 calc GR . . . .
C67 C -0.0779(8) -0.1178(7) 0.0939(6) 0.053(3) Uani 1 1 d . . . . .
H67A H -0.073498 -0.132556 0.055028 0.079 Uiso 1 1 calc GR . . . .
H67B H -0.110714 -0.159106 0.109163 0.079 Uiso 1 1 calc GR . . . .
H67C H -0.022337 -0.096663 0.114200 0.079 Uiso 1 1 calc GR . . . .
C68 C -0.1006(8) -0.0212(7) 0.1598(5) 0.051(3) Uani 1 1 d . . . . .
H68A H -0.040427 0.001918 0.168277 0.077 Uiso 1 1 calc GR . . . .
H68B H -0.121828 -0.055015 0.184634 0.077 Uiso 1 1 calc GR . . . .
H68C H -0.126289 0.014518 0.164594 0.077 Uiso 1 1 calc GR . . . .
C69 C -0.1220(7) -0.0610(6) 0.0990(5) 0.040(3) Uani 1 1 d . . . . .
C70 C -0.2172(7) -0.0953(6) 0.0844(4) 0.036(2) Uani 1 1 d . . . . .
C71 C -0.2565(7) -0.1658(6) 0.0562(5) 0.038(2) Uani 1 1 d . . . . .
H71 H -0.224589 -0.195201 0.053795 0.046 Uiso 1 1 calc R . . . .
C72 C -0.3429(7) -0.1971(6) 0.0303(5) 0.043(3) Uani 1 1 d . . . . .
C73 C -0.3802(9) -0.2790(7) 0.0025(6) 0.052(3) Uani 1 1 d . . . . .
C74 C -0.4190(13) -0.2832(10) -0.0578(9) 0.102(7) Uani 1 1 d . . . . .
H74A H -0.463074 -0.263784 -0.056228 0.152 Uiso 1 1 calc GR . . . .
H74B H -0.442004 -0.332633 -0.076322 0.152 Uiso 1 1 calc GR . . . .
H74C H -0.375874 -0.255784 -0.078340 0.152 Uiso 1 1 calc GR . . . .
C75 C -0.4537(11) -0.3138(9) 0.0301(8) 0.079(5) Uani 1 1 d . . . . .
H75A H -0.435790 -0.316360 0.067726 0.119 Uiso 1 1 calc GR . . . .
H75B H -0.484018 -0.361628 0.009730 0.119 Uiso 1 1 calc GR . . . .
H75C H -0.489939 -0.286328 0.030982 0.119 Uiso 1 1 calc GR . . . .
C76 C -0.3212(13) -0.3146(11) -0.0030(11) 0.111(7) Uani 1 1 d . U . . .
H76A H -0.273748 -0.286290 -0.019830 0.166 Uiso 1 1 calc GR . . . .
H76B H -0.347988 -0.361171 -0.026236 0.166 Uiso 1 1 calc GR . . . .
H76C H -0.302166 -0.320437 0.033457 0.166 Uiso 1 1 calc GR . . . .
C77 C -0.0317(6) 0.1745(5) 0.5913(4) 0.030(2) Uani 1 1 d . . . . .
C78 C -0.1106(6) 0.1154(5) 0.5875(4) 0.032(2) Uani 1 1 d . . . . .
C79 C -0.1688(7) 0.1241(6) 0.6223(4) 0.035(2) Uani 1 1 d . . . . .
H79 H -0.222107 0.088034 0.618085 0.042 Uiso 1 1 calc R . . . .
C80 C -0.1507(7) 0.1853(6) 0.6637(5) 0.036(2) Uani 1 1 d . . . . .
H80 H -0.191695 0.188982 0.686571 0.043 Uiso 1 1 calc R . . . .
C81 C -0.0718(7) 0.2404(5) 0.6709(4) 0.031(2) Uani 1 1 d . U . . .
C82 C -0.0130(7) 0.2372(5) 0.6341(4) 0.032(2) Uani 1 1 d . . . . .
C83 C 0.0693(7) 0.2913(6) 0.6365(4) 0.037(2) Uani 1 1 d . . . . .
H83 H 0.086246 0.332102 0.664297 0.044 Uiso 1 1 calc R . . . .
C84 C 0.1224(8) 0.2841(6) 0.5990(5) 0.043(3) Uani 1 1 d . . . . .
H84 H 0.175219 0.320051 0.600161 0.051 Uiso 1 1 calc R . . . .
C85 C 0.0967(7) 0.2208(6) 0.5576(5) 0.038(2) Uani 1 1 d . . . . .
H85 H 0.133543 0.216044 0.531705 0.046 Uiso 1 1 calc R . . . .
C86 C -0.0821(7) 0.3024(6) 0.7588(5) 0.041(3) Uani 1 1 d . U . . .
H86 H -0.123710 0.259413 0.763416 0.049 Uiso 1 1 calc R . . . .
C87 C -0.0608(8) 0.3650(7) 0.8039(6) 0.052(3) Uani 1 1 d . U . . .
C88 C 0.0076(12) 0.4242(10) 0.8063(8) 0.089(5) Uani 1 1 d . U . . .
H88 H 0.041956 0.426740 0.777483 0.107 Uiso 1 1 calc R . . . .
C89 C 0.0296(14) 0.4825(11) 0.8503(9) 0.099(6) Uani 1 1 d . U . . .
H89 H 0.080821 0.520731 0.852194 0.119 Uiso 1 1 calc R . . . .
C90 C -0.0217(10) 0.4844(9) 0.8900(7) 0.070(4) Uani 1 1 d . U . . .
C91 C -0.0898(10) 0.4232(8) 0.8893(6) 0.067(4) Uani 1 1 d . U . . .
H91 H -0.125034 0.420967 0.917563 0.080 Uiso 1 1 calc R . . . .
C92 C -0.1073(9) 0.3646(7) 0.8476(5) 0.051(3) Uani 1 1 d . U . . .
H92 H -0.153018 0.322844 0.849303 0.061 Uiso 1 1 calc R . . . .
C93 C -0.0028(11) 0.5491(9) 0.9358(7) 0.079(5) Uani 1 1 d . U . . .
H93A H -0.013222 0.532536 0.971332 0.095 Uiso 1 1 calc R . . . .
H93B H 0.056585 0.578918 0.938347 0.095 Uiso 1 1 calc R . . . .
C94 C -0.0519(17) 0.5917(12) 0.9268(12) 0.148(12) Uani 1 1 d . . . . .
H94A H -0.022036 0.628867 0.906519 0.222 Uiso 1 1 calc GR . . . .
H94B H -0.061949 0.613363 0.962325 0.222 Uiso 1 1 calc GR . . . .
H94C H -0.104993 0.561743 0.905448 0.222 Uiso 1 1 calc GR . . . .
C95 C 0.0272(6) -0.0609(5) 0.3157(4) 0.028(2) Uani 1 1 d . . . . .
C96 C -0.0289(6) -0.0526(6) 0.3552(4) 0.033(2) Uani 1 1 d . . . . .
C97 C -0.1108(7) -0.1031(6) 0.3484(4) 0.038(3) Uani 1 1 d . . . . .
H97 H -0.148840 -0.098563 0.373423 0.046 Uiso 1 1 calc R . . . .
C98 C -0.1361(7) -0.1627(6) 0.3020(4) 0.038(3) Uani 1 1 d . . . . .
H98 H -0.190463 -0.197054 0.298647 0.046 Uiso 1 1 calc R . . . .
C99 C -0.0855(7) -0.1708(6) 0.2639(4) 0.037(3) Uani 1 1 d . . . . .
C100 C -0.0015(7) -0.1187(6) 0.2689(4) 0.034(2) Uani 1 1 d . . . . .
C101 C 0.0568(7) -0.1228(6) 0.2311(4) 0.039(3) Uani 1 1 d . . . . .
H101 H 0.039964 -0.158862 0.199544 0.046 Uiso 1 1 calc R . . . .
C102 C 0.1373(8) -0.0748(6) 0.2402(5) 0.041(3) Uani 1 1 d . . . . .
H102 H 0.176458 -0.077571 0.215523 0.049 Uiso 1 1 calc R . . . .
C103 C 0.1601(7) -0.0198(6) 0.2889(4) 0.038(3) Uani 1 1 d . . . . .
H103 H 0.215360 0.013330 0.295121 0.046 Uiso 1 1 calc R . . . .
C104 C -0.1583(8) -0.2898(7) 0.2185(5) 0.051(3) Uani 1 1 d . . . . .
H104 H -0.180433 -0.299550 0.252033 0.061 Uiso 1 1 calc R . . . .
C105 C -0.1825(9) -0.3487(7) 0.1685(6) 0.055(3) Uani 1 1 d . U . . .
C106 C -0.2307(12) -0.4196(9) 0.1736(8) 0.082(5) Uani 1 1 d . U . . .
H106 H -0.248380 -0.430766 0.207912 0.099 Uiso 1 1 calc R . . . .
C107 C -0.2522(13) -0.4747(10) 0.1248(8) 0.090(5) Uani 1 1 d . U . . .
H107 H -0.288986 -0.521061 0.126444 0.108 Uiso 1 1 calc R . . . .
C108 C -0.2204(11) -0.4603(8) 0.0775(7) 0.072(4) Uani 1 1 d . U . . .
C109 C -0.1723(10) -0.3911(8) 0.0725(6) 0.062(4) Uani 1 1 d . U . . .
H109 H -0.152679 -0.381054 0.038437 0.074 Uiso 1 1 calc R . . . .
C110 C -0.1530(9) -0.3363(7) 0.1181(6) 0.056(3) Uani 1 1 d . U . . .
H110 H -0.119095 -0.289707 0.114540 0.068 Uiso 1 1 calc R . . . .
C111 C -0.2449(14) -0.5218(10) 0.0252(9) 0.094(6) Uani 1 1 d . U . . .
H11A H -0.196138 -0.516494 0.004855 0.113 Uiso 1 1 calc R . . . .
H11B H -0.261663 -0.568143 0.037534 0.113 Uiso 1 1 calc R . . . .
C112 C -0.3163(16) -0.5199(13) -0.0134(10) 0.130(9) Uani 1 1 d . U . . .
H11C H -0.307360 -0.532090 -0.051654 0.196 Uiso 1 1 calc GR . . . .
H11D H -0.318400 -0.472289 -0.007105 0.196 Uiso 1 1 calc GR . . . .
H11E H -0.368798 -0.553991 -0.005895 0.196 Uiso 1 1 calc GR . . . .
C113 C 0.1733(7) 0.2193(6) 0.3796(5) 0.038(2) Uani 1 1 d . . . . .
C114 C 0.1045(7) 0.2055(6) 0.4153(4) 0.034(2) Uani 1 1 d . . . . .
C115 C 0.0782(8) 0.2630(6) 0.4306(5) 0.040(3) Uani 1 1 d . . . . .
H115 H 0.034422 0.257111 0.453034 0.048 Uiso 1 1 calc R . . . .
C116 C 0.1158(9) 0.3294(6) 0.4133(5) 0.046(3) Uani 1 1 d . . . . .
H116 H 0.096440 0.366282 0.425261 0.056 Uiso 1 1 calc R . . . .
C117 C 0.1787(8) 0.3426(6) 0.3801(5) 0.042(3) Uani 1 1 d . . . . .
C118 C 0.2099(8) 0.2863(6) 0.3622(5) 0.043(3) Uani 1 1 d . . . . .
C119 C 0.2745(8) 0.2931(7) 0.3280(5) 0.050(3) Uani 1 1 d . . . . .
H119 H 0.299639 0.336040 0.314766 0.059 Uiso 1 1 calc R . . . .
C120 C 0.3015(9) 0.2362(7) 0.3138(6) 0.054(3) Uani 1 1 d . . . . .
H120 H 0.344156 0.239600 0.290691 0.065 Uiso 1 1 calc R . . . .
C121 C 0.2617(8) 0.1726(7) 0.3358(5) 0.049(3) Uani 1 1 d . . . . .
H121 H 0.282673 0.135650 0.328611 0.059 Uiso 1 1 calc R . . . .
C122 C 0.1872(9) 0.4554(7) 0.3587(5) 0.051(3) Uani 1 1 d . . . . .
H122 H 0.129458 0.441128 0.361437 0.061 Uiso 1 1 calc R . . . .
C123 C 0.2339(8) 0.5283(6) 0.3483(5) 0.047(3) Uani 1 1 d . . . . .
C124 C 0.3209(9) 0.5520(7) 0.3422(6) 0.055(3) Uani 1 1 d . . . . .
H124 H 0.350393 0.521579 0.346658 0.066 Uiso 1 1 calc R . . . .
C125 C 0.3629(10) 0.6194(7) 0.3297(6) 0.058(3) Uani 1 1 d . . . . .
H125 H 0.420016 0.633718 0.325063 0.070 Uiso 1 1 calc R . . . .
C126 C 0.3190(11) 0.6675(8) 0.3239(7) 0.068(4) Uani 1 1 d . . . . .
C127 C 0.2349(11) 0.6440(8) 0.3320(8) 0.070(4) Uani 1 1 d . . . . .
H127 H 0.205684 0.675183 0.330344 0.084 Uiso 1 1 calc R . . . .
C128 C 0.1927(10) 0.5753(8) 0.3425(7) 0.064(4) Uani 1 1 d . . . . .
H128 H 0.135087 0.560379 0.345651 0.077 Uiso 1 1 calc R . . . .
C129 C 0.3680(14) 0.7423(10) 0.3112(9) 0.095(6) Uani 1 1 d . . . . .
H12A H 0.421856 0.743538 0.299095 0.114 Uiso 1 1 calc R . . . .
H12B H 0.336415 0.752159 0.280867 0.114 Uiso 1 1 calc R . . . .
C130 C 0.3832(15) 0.7999(9) 0.3628(11) 0.118(9) Uani 1 1 d . . . . .
H13A H 0.406454 0.846843 0.352524 0.177 Uiso 1 1 calc GR . . . .
H13B H 0.422138 0.794880 0.390659 0.177 Uiso 1 1 calc GR . . . .
H13C H 0.330638 0.794525 0.377759 0.177 Uiso 1 1 calc GR . . . .
C131 C -0.3035(14) -0.0823(11) 0.3299(9) 0.104(7) Uani 1 1 d . U . . .
H13D H -0.355280 -0.117520 0.310234 0.156 Uiso 1 1 calc GR . . . .
H13E H -0.266920 -0.106201 0.341161 0.156 Uiso 1 1 calc GR . . . .
H13F H -0.276220 -0.049438 0.305634 0.156 Uiso 1 1 calc GR . . . .
C132 C -0.3890(10) -0.0191(11) 0.3573(10) 0.101(7) Uani 1 1 d . . . . .
H13G H -0.368923 0.004127 0.326145 0.152 Uiso 1 1 calc GR . . . .
H13H H -0.402885 0.013539 0.384479 0.152 Uiso 1 1 calc GR . . . .
H13I H -0.438451 -0.061455 0.344401 0.152 Uiso 1 1 calc GR . . . .
C133 C -0.3537(17) -0.0775(14) 0.4260(11) 0.140(9) Uani 1 1 d . U . . .
H13J H -0.355510 -0.126089 0.416208 0.210 Uiso 1 1 calc GR . . . .
H13K H -0.409519 -0.078263 0.431045 0.210 Uiso 1 1 calc GR . . . .
H13L H -0.316924 -0.054493 0.460167 0.210 Uiso 1 1 calc GR . . . .
C134 C -0.3233(9) -0.0395(8) 0.3831(8) 0.073(5) Uani 1 1 d . . . . .
C135 C -0.2428(8) 0.0221(7) 0.4080(6) 0.053(3) Uani 1 1 d . U . . .
C136 C -0.2460(8) 0.0900(8) 0.4256(6) 0.064(4) Uani 1 1 d . . . . .
H136 H -0.298057 0.094843 0.419489 0.077 Uiso 1 1 calc DR . . . .
C137 C -0.1781(8) 0.1516(7) 0.4515(5) 0.047(3) Uani 1 1 d . . . . .
C138 C -0.1920(11) 0.2215(8) 0.4694(7) 0.074(4) Uani 1 1 d . U . . .
C139 C -0.1473(15) 0.2697(13) 0.4256(10) 0.113(6) Uani 1 1 d . U . . .
H13M H -0.099797 0.257775 0.414766 0.169 Uiso 1 1 calc GR . . . .
H13N H -0.128186 0.319752 0.442474 0.169 Uiso 1 1 calc GR . . . .
H13O H -0.186734 0.260977 0.393060 0.169 Uiso 1 1 calc GR . . . .
C140 C -0.1352(13) 0.2673(11) 0.5180(10) 0.108(6) Uani 1 1 d . U . . .
H14A H -0.127607 0.238034 0.544365 0.161 Uiso 1 1 calc GR . . . .
H14B H -0.159027 0.300705 0.535434 0.161 Uiso 1 1 calc GR . . . .
H14C H -0.081576 0.293540 0.506431 0.161 Uiso 1 1 calc GR . . . .
C141 C -0.2753(15) 0.2194(12) 0.4636(12) 0.121(6) Uani 1 1 d . U . . .
H14D H -0.295423 0.210882 0.424424 0.181 Uiso 1 1 calc GR . . . .
H14E H -0.276953 0.264615 0.481371 0.181 Uiso 1 1 calc GR . . . .
H14F H -0.310647 0.181188 0.480915 0.181 Uiso 1 1 calc DGR . . . .
C142 C 0.3196(13) 0.3134(10) 0.5100(11) 0.114(8) Uani 1 1 d . . . . .
H14G H 0.259107 0.290752 0.505147 0.171 Uiso 1 1 calc GR . . . .
H14H H 0.339282 0.322841 0.474462 0.171 Uiso 1 1 calc GR . . . .
H14I H 0.336151 0.357937 0.535981 0.171 Uiso 1 1 calc GR . . . .
C143 C 0.3200(13) 0.2545(11) 0.5900(8) 0.096(6) Uani 1 1 d . . . . .
H14J H 0.307821 0.295669 0.606373 0.145 Uiso 1 1 calc GR . . . .
H14K H 0.361801 0.247946 0.614649 0.145 Uiso 1 1 calc GR . . . .
H14L H 0.269305 0.212284 0.584293 0.145 Uiso 1 1 calc GR . . . .
C144 C 0.4514(10) 0.2930(10) 0.5439(8) 0.092(6) Uani 1 1 d . . . . .
H14M H 0.477641 0.310130 0.511919 0.138 Uiso 1 1 calc GR . . . .
H14N H 0.466888 0.253566 0.552049 0.138 Uiso 1 1 calc GR . . . .
H14O H 0.470078 0.331350 0.575687 0.138 Uiso 1 1 calc GR . . . .
C145 C 0.3552(11) 0.2673(9) 0.5309(7) 0.073(4) Uani 1 1 d . U . . .
C146 C 0.3232(9) 0.1924(7) 0.4886(7) 0.060(4) Uani 1 1 d . . . . .
C147 C 0.3768(8) 0.1691(8) 0.4586(8) 0.071(5) Uani 1 1 d . . . . .
H147 H 0.433266 0.199629 0.463691 0.085 Uiso 1 1 calc R . . . .
C148 C 0.3553(8) 0.1015(7) 0.4191(7) 0.059(4) Uani 1 1 d . . . . .
C149 C 0.4226(11) 0.0729(10) 0.4035(8) 0.100(5) Uani 1 1 d D U . . .
C150 C 0.3972(16) 0.0295(14) 0.3436(8) 0.154(8) Uani 1 1 d D U . . .
H15C H 0.336974 0.005193 0.337398 0.231 Uiso 1 1 calc GR . . . .
H15D H 0.423976 -0.005492 0.338871 0.231 Uiso 1 1 calc GR . . . .
H15E H 0.414946 0.061579 0.317095 0.231 Uiso 1 1 calc GR . . . .
C151 C 0.5104(11) 0.1275(10) 0.4121(10) 0.121(7) Uani 1 1 d D U . . .
H15F H 0.512899 0.165553 0.391522 0.181 Uiso 1 1 calc GR . . . .
H15G H 0.548684 0.104959 0.398917 0.181 Uiso 1 1 calc GR . . . .
H15H H 0.526089 0.147204 0.451317 0.181 Uiso 1 1 calc GR . . . .
N161 N 0.2825(9) -0.1587(10) 0.2158(7) 0.090(5) Uani 1 1 d . . . . .
C163 C 0.3374(14) -0.1177(10) 0.2134(8) 0.075(5) Uani 1 1 d . U . . .
C164 C 0.4178(14) -0.0618(9) 0.2071(8) 0.096(6) Uani 1 1 d . U . . .
H16C H 0.428741 -0.067347 0.168558 0.115 Uiso 1 1 calc GR . . . .
H16D H 0.462632 -0.066216 0.230345 0.115 Uiso 1 1 calc GR . . . .
H16E H 0.414754 -0.015024 0.218206 0.115 Uiso 1 1 calc GR . . . .
C152 C 0.4201(16) 0.0140(12) 0.4425(10) 0.139(8) Uani 1 1 d D U . . .
H15I H 0.422353 0.034563 0.481088 0.209 Uiso 1 1 calc GR . . . .
H15J H 0.467722 -0.000564 0.437783 0.209 Uiso 1 1 calc GR . . . .
H15K H 0.368755 -0.027323 0.431906 0.209 Uiso 1 1 calc GR . . . .
C15B C -0.891(2) -0.4938(16) -0.3286(12) 0.064(10) Uani 0.50(3) 1 d . . P A 2
H15B H -0.866898 -0.528956 -0.329184 0.077 Uiso 0.50(3) 1 calc R . P A 2
C16B C -0.867(2) -0.4324(18) -0.2851(12) 0.067(10) Uani 0.50(3) 1 d . . P A 2
H16B H -0.826909 -0.426893 -0.255174 0.080 Uiso 0.50(3) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Dy1 3.8221(11) 2_455 ?
Dy1 Dy2 3.8780(8) 2_455 ?
Dy1 Dy2 3.5784(8) . ?
Dy1 O1 2.353(7) . ?
Dy1 O2 2.426(8) . ?
Dy1 O3 2.401(7) . ?
Dy1 O4 2.333(7) . ?
Dy1 O5 2.294(7) . ?
Dy1 O8 2.406(7) . ?
Dy1 O8 2.344(7) 2_455 ?
Dy1 N1 2.527(7) . ?
Dy2 O1 2.399(8) 2_455 ?
Dy2 O2 2.356(7) . ?
Dy2 O3 2.379(7) . ?
Dy2 O6 2.271(7) . ?
Dy2 O7 2.341(7) . ?
Dy2 O8 2.313(7) . ?
Dy2 N3 2.600(10) . ?
Dy2 N5 2.530(9) . ?
Dy3 Dy3 3.8674(11) 2_556 ?
Dy3 Dy4 3.8799(8) 2_556 ?
Dy3 Dy4 3.5797(9) . ?
Dy3 O9 2.365(7) . ?
Dy3 O10 2.391(7) . ?
Dy3 O11 2.430(7) . ?
Dy3 O12 2.343(7) . ?
Dy3 O13 2.316(8) . ?
Dy3 O16 2.382(7) 2_556 ?
Dy3 O16 2.367(7) . ?
Dy3 N7 2.551(8) . ?
Dy4 O9 2.404(8) 2_556 ?
Dy4 O10 2.360(7) . ?
Dy4 O11 2.398(7) . ?
Dy4 O14 2.331(7) . ?
Dy4 O15 2.280(8) . ?
Dy4 O16 2.314(7) 2_556 ?
Dy4 N9 2.549(8) . ?
Dy4 N11 2.557(9) . ?
O1 C2 1.371(12) . ?
O2 C20 1.329(14) . ?
O3 C38 1.326(12) . ?
O4 C59 1.280(13) . ?
O5 C61 1.266(12) . ?
O6 C70 1.285(13) . ?
O7 C72 1.269(14) . ?
O8 H8 0.9800 . ?
O9 C78 1.343(12) . ?
O10 C96 1.325(12) . ?
O11 C114 1.310(13) . ?
O12 C135 1.276(15) . ?
O13 C137 1.287(14) . ?
O14 C146 1.251(16) . ?
O15 C148 1.302(15) . ?
O16 H16 0.9800 . ?
N1 C1 1.373(12) . ?
N1 C9 1.321(13) . ?
N2 C5 1.399(13) . ?
N2 C10 1.282(15) . ?
N3 C19 1.351(15) . ?
N3 C27 1.334(15) . ?
N4 C23 1.441(17) . ?
N4 C28 1.256(17) . ?
N5 C37 1.371(14) . ?
N5 C45 1.310(14) . ?
N6 C41 1.441(12) . ?
N6 C46 1.212(19) . ?
N7 C77 1.342(13) . ?
N7 C85 1.314(14) . ?
N8 C81 1.442(12) . ?
N8 C86 1.260(15) . ?
N9 C95 1.364(13) . ?
N9 C103 1.298(14) . ?
N10 C99 1.428(13) . ?
N10 C104 1.266(16) . ?
N11 C113 1.377(14) . ?
N11 C121 1.299(15) . ?
N12 C117 1.432(15) . ?
N12 C122 1.296(17) . ?
C1 C2 1.427(15) . ?
C1 C6 1.419(13) . ?
C2 C3 1.378(14) . ?
C3 H3 0.9300 . ?
C3 C4 1.435(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(15) . ?
C5 C6 1.426(15) . ?
C6 C7 1.384(16) . ?
C7 H7 0.9300 . ?
C7 C8 1.361(17) . ?
C8 H8A 0.9300 . ?
C8 C9 1.422(15) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.474(15) . ?
C11 C12 1.337(18) . ?
C11 C16A 1.38(3) . ?
C11 C16B 1.45(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.390(18) . ?
C13 H13 0.9300 . ?
C13 C14 1.33(2) . ?
C14 C15A 1.35(3) . ?
C14 C17 1.52(2) . ?
C14 C15B 1.53(4) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.45(3) . ?
C16A H16A 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.40(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.442(15) . ?
C19 C24 1.414(18) . ?
C20 C21 1.393(16) . ?
C21 H21 0.9300 . ?
C21 C22 1.395(17) . ?
C22 H22 0.9300 . ?
C22 C23 1.360(17) . ?
C23 C24 1.408(18) . ?
C24 C25 1.412(18) . ?
C25 H25 0.9300 . ?
C25 C26 1.374(19) . ?
C26 H26 0.9300 . ?
C26 C27 1.395(18) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.477(16) . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C30 H30 0.9300 . ?
C30 C31 1.3900 . ?
C31 H31 0.9300 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C32 C35 1.54(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.3900 . ?
C34 H34 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.51(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.442(15) . ?
C37 C42 1.442(13) . ?
C38 C39 1.364(16) . ?
C39 H39 0.9300 . ?
C39 C40 1.425(14) . ?
C40 H40 0.9300 . ?
C40 C41 1.362(16) . ?
C41 C42 1.404(16) . ?
C42 C43 1.425(16) . ?
C43 H43 0.9300 . ?
C43 C44 1.337(18) . ?
C44 H44 0.9300 . ?
C44 C45 1.435(15) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.50(2) . ?
C47 C48 1.27(2) . ?
C47 C52 1.39(2) . ?
C48 H48 0.9300 . ?
C48 C49 1.398(19) . ?
C49 H49 0.9300 . ?
C49 C50 1.26(2) . ?
C50 C51 1.44(3) . ?
C50 C53 1.49(2) . ?
C51 H51 0.9300 . ?
C51 C52 1.41(3) . ?
C52 H52 0.9300 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.45(2) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C55 C58 1.525(16) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C56 C58 1.512(19) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C57 C58 1.540(17) . ?
C58 C59 1.540(15) . ?
C59 C60 1.443(16) . ?
C60 H60 0.9300 . ?
C60 C61 1.368(16) . ?
C61 C62 1.557(15) . ?
C62 C63 1.501(19) . ?
C62 C64 1.512(18) . ?
C62 C65 1.526(17) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C66 C69 1.536(19) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C67 C69 1.567(16) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C68 C69 1.530(16) . ?
C69 C70 1.518(15) . ?
C70 C71 1.389(15) . ?
C71 H71 0.9300 . ?
C71 C72 1.444(16) . ?
C72 C73 1.571(15) . ?
C73 C74 1.55(3) . ?
C73 C75 1.45(2) . ?
C73 C76 1.43(2) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 C78 1.432(14) . ?
C77 C82 1.440(13) . ?
C78 C79 1.375(15) . ?
C79 H79 0.9300 . ?
C79 C80 1.401(14) . ?
C80 H80 0.9300 . ?
C80 C81 1.390(15) . ?
C81 C82 1.389(15) . ?
C82 C83 1.430(15) . ?
C83 H83 0.9300 . ?
C83 C84 1.344(16) . ?
C84 H84 0.9300 . ?
C84 C85 1.418(15) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C86 C87 1.467(16) . ?
C87 C88 1.33(2) . ?
C87 C92 1.356(18) . ?
C88 H88 0.9300 . ?
C88 C89 1.40(2) . ?
C89 H89 0.9300 . ?
C89 C90 1.34(2) . ?
C90 C91 1.36(2) . ?
C90 C93 1.51(2) . ?
C91 H91 0.9300 . ?
C91 C92 1.371(18) . ?
C92 H92 0.9300 . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C93 C94 1.42(3) . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 C96 1.422(15) . ?
C95 C100 1.428(13) . ?
C96 C97 1.389(15) . ?
C97 H97 0.9300 . ?
C97 C98 1.443(14) . ?
C98 H98 0.9300 . ?
C98 C99 1.329(16) . ?
C99 C100 1.430(16) . ?
C100 C101 1.400(16) . ?
C101 H101 0.9300 . ?
C101 C102 1.352(16) . ?
C102 H102 0.9300 . ?
C102 C103 1.429(14) . ?
C103 H103 0.9300 . ?
C104 H104 0.9300 . ?
C104 C105 1.494(17) . ?
C105 C106 1.40(2) . ?
C105 C110 1.37(2) . ?
C106 H106 0.9300 . ?
C106 C107 1.43(2) . ?
C107 H107 0.9300 . ?
C107 C108 1.32(2) . ?
C108 C109 1.37(2) . ?
C108 C111 1.56(2) . ?
C109 H109 0.9300 . ?
C109 C110 1.379(17) . ?
C110 H110 0.9300 . ?
C111 H11A 0.9700 . ?
C111 H11B 0.9700 . ?
C111 C112 1.50(3) . ?
C112 H11C 0.9600 . ?
C112 H11D 0.9600 . ?
C112 H11E 0.9600 . ?
C113 C114 1.465(15) . ?
C113 C118 1.407(17) . ?
C114 C115 1.390(15) . ?
C115 H115 0.9300 . ?
C115 C116 1.397(17) . ?
C116 H116 0.9300 . ?
C116 C117 1.349(18) . ?
C117 C118 1.434(16) . ?
C118 C119 1.394(18) . ?
C119 H119 0.9300 . ?
C119 C120 1.384(18) . ?
C120 H120 0.9300 . ?
C120 C121 1.415(19) . ?
C121 H121 0.9300 . ?
C122 H122 0.9300 . ?
C122 C123 1.468(18) . ?
C123 C124 1.409(19) . ?
C123 C128 1.376(19) . ?
C124 H124 0.9300 . ?
C124 C125 1.377(19) . ?
C125 H125 0.9300 . ?
C125 C126 1.43(2) . ?
C126 C127 1.37(2) . ?
C126 C129 1.52(2) . ?
C127 H127 0.9300 . ?
C127 C128 1.38(2) . ?
C128 H128 0.9300 . ?
C129 H12A 0.9700 . ?
C129 H12B 0.9700 . ?
C129 C130 1.52(3) . ?
C130 H13A 0.9600 . ?
C130 H13B 0.9600 . ?
C130 H13C 0.9600 . ?
C131 H13D 0.9600 . ?
C131 H13E 0.9600 . ?
C131 H13F 0.9600 . ?
C131 C134 1.57(3) . ?
C132 H13G 0.9600 . ?
C132 H13H 0.9600 . ?
C132 H13I 0.9600 . ?
C132 C134 1.46(2) . ?
C133 H13J 0.9600 . ?
C133 H13K 0.9600 . ?
C133 H13L 0.9600 . ?
C133 C134 1.39(3) . ?
C134 C135 1.508(18) . ?
C135 C136 1.391(19) . ?
C136 H136 0.9300 . ?
C136 C137 1.397(18) . ?
C137 C138 1.513(18) . ?
C138 C139 1.58(3) . ?
C138 C140 1.45(2) . ?
C138 C141 1.40(3) . ?
C139 H13M 0.9600 . ?
C139 H13N 0.9600 . ?
C139 H13O 0.9600 . ?
C140 H14A 0.9600 . ?
C140 H14B 0.9600 . ?
C140 H14C 0.9600 . ?
C141 H14D 0.9600 . ?
C141 H14E 0.9600 . ?
C141 H14F 0.9600 . ?
C142 H14G 0.9600 . ?
C142 H14H 0.9600 . ?
C142 H14I 0.9600 . ?
C142 C145 1.41(3) . ?
C143 H14J 0.9600 . ?
C143 H14K 0.9600 . ?
C143 H14L 0.9600 . ?
C143 C145 1.60(3) . ?
C144 H14M 0.9600 . ?
C144 H14N 0.9600 . ?
C144 H14O 0.9600 . ?
C144 C145 1.53(2) . ?
C145 C146 1.59(2) . ?
C146 C147 1.36(2) . ?
C147 H147 0.9300 . ?
C147 C148 1.462(19) . ?
C148 C149 1.49(2) . ?
C149 C150 1.536(16) . ?
C149 C151 1.492(16) . ?
C149 C152 1.607(17) . ?
C150 H15C 0.9600 . ?
C150 H15D 0.9600 . ?
C150 H15E 0.9600 . ?
C151 H15F 0.9600 . ?
C151 H15G 0.9600 . ?
C151 H15H 0.9600 . ?
N161 C163 1.02(2) . ?
C163 C164 1.47(3) . ?
C164 H16C 0.9600 . ?
C164 H16D 0.9600 . ?
C164 H16E 0.9600 . ?
C152 H15I 0.9600 . ?
C152 H15J 0.9600 . ?
C152 H15K 0.9600 . ?
C15B H15B 0.9300 . ?
C15B C16B 1.42(4) . ?
C16B H16B 0.9300 . ?

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 Dy1 Dy2 55.376(16) 2_455 2_455 ?
Dy2 Dy1 Dy1 63.105(18) . 2_455 ?
Dy2 Dy1 Dy2 118.480(16) . 2_455 ?
O1 Dy1 Dy1 85.82(19) . 2_455 ?
O1 Dy1 Dy2 35.70(18) . 2_455 ?
O1 Dy1 Dy2 143.34(18) . . ?
O1 Dy1 O2 146.1(2) . . ?
O1 Dy1 O3 144.6(2) . . ?
O1 Dy1 O8 103.6(3) . . ?
O1 Dy1 N1 67.2(2) . . ?
O2 Dy1 Dy1 101.84(18) . 2_455 ?
O2 Dy1 Dy2 40.81(18) . . ?
O2 Dy1 Dy2 154.23(17) . 2_455 ?
O2 Dy1 N1 79.2(2) . . ?
O3 Dy1 Dy1 68.59(17) . 2_455 ?
O3 Dy1 Dy2 109.48(17) . 2_455 ?
O3 Dy1 Dy2 41.29(17) . . ?
O3 Dy1 O2 66.2(2) . . ?
O3 Dy1 O8 69.7(2) . . ?
O3 Dy1 N1 136.3(2) . . ?
O4 Dy1 Dy1 163.46(17) . 2_455 ?
O4 Dy1 Dy2 114.19(18) . 2_455 ?
O4 Dy1 Dy2 125.44(18) . . ?
O4 Dy1 O1 80.6(3) . . ?
O4 Dy1 O2 84.7(3) . . ?
O4 Dy1 O3 127.7(2) . . ?
O4 Dy1 O8 141.2(2) . 2_455 ?
O4 Dy1 O8 139.8(2) . . ?
O4 Dy1 N1 71.3(3) . . ?
O5 Dy1 Dy1 116.34(18) . 2_455 ?
O5 Dy1 Dy2 88.10(19) . 2_455 ?
O5 Dy1 Dy2 120.65(17) . . ?
O5 Dy1 O1 89.5(2) . . ?
O5 Dy1 O2 115.1(2) . . ?
O5 Dy1 O3 81.1(2) . . ?
O5 Dy1 O4 73.2(2) . . ?
O5 Dy1 O8 145.6(2) . . ?
O5 Dy1 O8 82.9(2) . 2_455 ?
O5 Dy1 N1 140.0(2) . . ?
O8 Dy1 Dy1 36.99(16) 2_455 2_455 ?
O8 Dy1 Dy1 35.88(17) . 2_455 ?
O8 Dy1 Dy2 39.72(18) . . ?
O8 Dy1 Dy2 92.98(16) 2_455 . ?
O8 Dy1 Dy2 33.36(16) 2_455 2_455 ?
O8 Dy1 Dy2 84.90(18) . 2_455 ?
O8 Dy1 O1 68.9(2) 2_455 . ?
O8 Dy1 O2 133.7(2) 2_455 . ?
O8 Dy1 O2 69.7(3) . . ?
O8 Dy1 O3 76.1(2) 2_455 . ?
O8 Dy1 O8 72.9(3) 2_455 . ?
O8 Dy1 N1 73.8(2) . . ?
O8 Dy1 N1 115.0(3) 2_455 . ?
N1 Dy1 Dy1 94.8(2) . 2_455 ?
N1 Dy1 Dy2 95.03(18) . . ?
N1 Dy1 Dy2 90.1(2) . 2_455 ?
Dy1 Dy2 Dy1 61.518(15) . 2_455 ?
O1 Dy2 Dy1 34.91(17) 2_455 2_455 ?
O1 Dy2 Dy1 90.91(17) 2_455 . ?
O1 Dy2 N3 158.8(3) 2_455 . ?
O1 Dy2 N5 83.5(3) 2_455 . ?
O2 Dy2 Dy1 42.29(19) . . ?
O2 Dy2 Dy1 101.70(19) . 2_455 ?
O2 Dy2 O1 133.2(3) . 2_455 ?
O2 Dy2 O3 67.7(2) . . ?
O2 Dy2 N3 65.4(3) . . ?
O2 Dy2 N5 106.6(3) . . ?
O3 Dy2 Dy1 67.62(17) . 2_455 ?
O3 Dy2 Dy1 41.77(17) . . ?
O3 Dy2 O1 76.2(2) . 2_455 ?
O3 Dy2 N3 109.2(3) . . ?
O3 Dy2 N5 66.0(3) . . ?
O6 Dy2 Dy1 109.90(19) . 2_455 ?
O6 Dy2 Dy1 169.67(19) . . ?
O6 Dy2 O1 83.2(3) . 2_455 ?
O6 Dy2 O2 142.8(3) . . ?
O6 Dy2 O3 143.0(2) . . ?
O6 Dy2 O7 74.1(2) . . ?
O6 Dy2 O8 128.0(3) . . ?
O6 Dy2 N3 80.9(3) . . ?
O6 Dy2 N5 81.5(3) . . ?
O7 Dy2 Dy1 101.3(2) . 2_455 ?
O7 Dy2 Dy1 101.17(18) . . ?
O7 Dy2 O1 115.8(3) . 2_455 ?
O7 Dy2 O2 81.0(2) . . ?
O7 Dy2 O3 142.8(2) . . ?
O7 Dy2 N3 72.9(3) . . ?
O7 Dy2 N5 146.1(3) . . ?
O8 Dy2 Dy1 33.87(17) . 2_455 ?
O8 Dy2 Dy1 41.68(17) . . ?
O8 Dy2 O1 68.6(2) . 2_455 ?
O8 Dy2 O2 72.5(3) . . ?
O8 Dy2 O3 71.7(2) . . ?
O8 Dy2 O7 80.2(2) . . ?
O8 Dy2 N3 132.6(3) . . ?
O8 Dy2 N5 133.7(3) . . ?
N3 Dy2 Dy1 166.26(19) . 2_455 ?
N3 Dy2 Dy1 106.8(2) . . ?
N5 Dy2 Dy1 109.0(2) . 2_455 ?
N5 Dy2 Dy1 106.3(2) . . ?
N5 Dy2 N3 80.4(3) . . ?
Dy3 Dy3 Dy4 55.038(17) 2_556 2_556 ?
Dy4 Dy3 Dy3 62.658(16) . 2_556 ?
Dy4 Dy3 Dy4 117.696(16) . 2_556 ?
O9 Dy3 Dy3 85.89(19) . 2_556 ?
O9 Dy3 Dy4 35.89(18) . 2_556 ?
O9 Dy3 Dy4 143.19(18) . . ?
O9 Dy3 O10 145.7(2) . . ?
O9 Dy3 O11 145.1(2) . . ?
O9 Dy3 O16 69.3(2) . . ?
O9 Dy3 O16 103.5(3) . 2_556 ?
O9 Dy3 N7 66.6(3) . . ?
O10 Dy3 Dy3 69.53(16) . 2_556 ?
O10 Dy3 Dy4 40.78(16) . . ?
O10 Dy3 Dy4 110.49(16) . 2_556 ?
O10 Dy3 O11 66.3(2) . . ?
O10 Dy3 N7 136.8(3) . . ?
O11 Dy3 Dy3 102.00(17) . 2_556 ?
O11 Dy3 Dy4 153.51(17) . 2_556 ?
O11 Dy3 Dy4 41.80(16) . . ?
O11 Dy3 N7 78.7(3) . . ?
O12 Dy3 Dy3 113.8(2) . 2_556 ?
O12 Dy3 Dy4 85.2(2) . 2_556 ?
O12 Dy3 Dy4 121.8(2) . . ?
O12 Dy3 O9 87.1(3) . . ?
O12 Dy3 O10 81.8(3) . . ?
O12 Dy3 O11 119.0(3) . . ?
O12 Dy3 O16 81.2(3) . . ?
O12 Dy3 O16 143.8(2) . 2_556 ?
O12 Dy3 N7 139.5(3) . . ?
O13 Dy3 Dy3 166.3(2) . 2_556 ?
O13 Dy3 Dy4 115.9(2) . 2_556 ?
O13 Dy3 Dy4 125.2(2) . . ?
O13 Dy3 O9 82.5(3) . . ?
O13 Dy3 O10 124.0(3) . . ?
O13 Dy3 O11 83.8(3) . . ?
O13 Dy3 O12 72.8(3) . . ?
O13 Dy3 O16 142.2(2) . 2_556 ?
O13 Dy3 O16 142.5(3) . . ?
O13 Dy3 N7 73.6(3) . . ?
O16 Dy3 Dy3 35.34(17) 2_556 2_556 ?
O16 Dy3 Dy3 35.61(17) . 2_556 ?
O16 Dy3 Dy4 33.59(17) . 2_556 ?
O16 Dy3 Dy4 84.11(18) 2_556 2_556 ?
O16 Dy3 Dy4 91.41(17) . . ?
O16 Dy3 Dy4 39.64(17) 2_556 . ?
O16 Dy3 O10 69.9(2) 2_556 . ?
O16 Dy3 O10 76.9(2) . . ?
O16 Dy3 O11 70.0(2) 2_556 . ?
O16 Dy3 O11 133.2(2) . . ?
O16 Dy3 O16 70.9(3) . 2_556 ?
O16 Dy3 N7 114.2(3) . . ?
O16 Dy3 N7 74.8(2) 2_556 . ?
N7 Dy3 Dy3 95.2(2) . 2_556 ?
N7 Dy3 Dy4 96.04(19) . . ?
N7 Dy3 Dy4 89.6(2) . 2_556 ?
Dy3 Dy4 Dy3 62.303(16) . 2_556 ?
O9 Dy4 Dy3 35.22(16) 2_556 2_556 ?
O9 Dy4 Dy3 92.14(17) 2_556 . ?
O9 Dy4 N9 82.4(3) 2_556 . ?
O9 Dy4 N11 156.9(2) 2_556 . ?
O10 Dy4 Dy3 41.45(16) . . ?
O10 Dy4 Dy3 69.50(16) . 2_556 ?
O10 Dy4 O9 78.8(2) . 2_556 ?
O10 Dy4 O11 67.3(2) . . ?
O10 Dy4 N9 65.9(3) . . ?
O10 Dy4 N11 106.5(2) . . ?
O11 Dy4 Dy3 102.30(18) . 2_556 ?
O11 Dy4 Dy3 42.48(18) . . ?
O11 Dy4 O9 134.6(2) . 2_556 ?
O11 Dy4 N9 108.4(3) . . ?
O11 Dy4 N11 65.8(3) . . ?
O14 Dy4 Dy3 100.3(2) . 2_556 ?
O14 Dy4 Dy3 100.6(2) . . ?
O14 Dy4 O9 114.7(3) . 2_556 ?
O14 Dy4 O10 141.7(3) . . ?
O14 Dy4 O11 80.0(3) . . ?
O14 Dy4 N9 147.4(3) . . ?
O14 Dy4 N11 75.4(3) . . ?
O15 Dy4 Dy3 171.0(2) . . ?
O15 Dy4 Dy3 111.1(2) . 2_556 ?
O15 Dy4 O9 83.8(3) . 2_556 ?
O15 Dy4 O10 144.2(2) . . ?
O15 Dy4 O11 140.6(3) . . ?
O15 Dy4 O14 74.1(3) . . ?
O15 Dy4 O16 130.1(3) . 2_556 ?
O15 Dy4 N9 81.0(3) . . ?
O15 Dy4 N11 79.2(3) . . ?
O16 Dy4 Dy3 34.45(16) 2_556 2_556 ?
O16 Dy4 Dy3 41.05(17) 2_556 . ?
O16 Dy4 O9 69.5(2) 2_556 2_556 ?
O16 Dy4 O10 71.7(2) 2_556 . ?
O16 Dy4 O11 71.7(2) 2_556 . ?
O16 Dy4 O14 79.8(3) 2_556 . ?
O16 Dy4 N9 132.7(3) 2_556 . ?
O16 Dy4 N11 133.6(2) 2_556 . ?
N9 Dy4 Dy3 108.1(2) . 2_556 ?
N9 Dy4 Dy3 106.46(19) . . ?
N9 Dy4 N11 79.6(3) . . ?
N11 Dy4 Dy3 106.74(19) . . ?
N11 Dy4 Dy3 167.73(18) . 2_556 ?
Dy1 O1 Dy2 109.4(3) . 2_455 ?
C2 O1 Dy1 117.2(6) . . ?
C2 O1 Dy2 124.0(6) . 2_455 ?
Dy2 O2 Dy1 96.9(3) . . ?
C20 O2 Dy1 141.2(6) . . ?
C20 O2 Dy2 122.0(6) . . ?
Dy2 O3 Dy1 96.9(3) . . ?
C38 O3 Dy1 141.6(6) . . ?
C38 O3 Dy2 121.4(6) . . ?
C59 O4 Dy1 132.1(7) . . ?
C61 O5 Dy1 135.3(6) . . ?
C70 O6 Dy2 138.0(7) . . ?
C72 O7 Dy2 133.4(7) . . ?
Dy1 O8 Dy1 107.1(3) 2_455 . ?
Dy1 O8 H8 112.5 2_455 . ?
Dy1 O8 H8 112.5 . . ?
Dy2 O8 Dy1 98.6(3) . . ?
Dy2 O8 Dy1 112.8(3) . 2_455 ?
Dy2 O8 H8 112.5 . . ?
Dy3 O9 Dy4 108.9(3) . 2_556 ?
C78 O9 Dy3 117.7(6) . . ?
C78 O9 Dy4 124.0(7) . 2_556 ?
Dy4 O10 Dy3 97.8(2) . . ?
C96 O10 Dy3 141.1(6) . . ?
C96 O10 Dy4 120.6(6) . . ?
Dy4 O11 Dy3 95.7(3) . . ?
C114 O11 Dy3 143.9(6) . . ?
C114 O11 Dy4 120.4(6) . . ?
C135 O12 Dy3 135.1(7) . . ?
C137 O13 Dy3 133.4(8) . . ?
C146 O14 Dy4 135.1(9) . . ?
C148 O15 Dy4 137.0(8) . . ?
Dy3 O16 Dy3 109.1(3) . 2_556 ?
Dy3 O16 H16 112.0 . . ?
Dy3 O16 H16 112.0 2_556 . ?
Dy4 O16 Dy3 99.3(3) 2_556 2_556 ?
Dy4 O16 Dy3 112.0(3) 2_556 . ?
Dy4 O16 H16 112.0 2_556 . ?
C1 N1 Dy1 113.7(6) . . ?
C9 N1 Dy1 126.6(7) . . ?
C9 N1 C1 118.4(8) . . ?
C10 N2 C5 117.8(10) . . ?
C19 N3 Dy2 115.1(7) . . ?
C27 N3 Dy2 126.5(8) . . ?
C27 N3 C19 116.8(10) . . ?
C28 N4 C23 119.0(12) . . ?
C37 N5 Dy2 114.3(6) . . ?
C45 N5 Dy2 127.3(8) . . ?
C45 N5 C37 117.3(9) . . ?
C46 N6 C41 121.1(12) . . ?
C77 N7 Dy3 112.6(6) . . ?
C85 N7 Dy3 126.2(7) . . ?
C85 N7 C77 119.8(9) . . ?
C86 N8 C81 121.3(10) . . ?
C95 N9 Dy4 113.1(6) . . ?
C103 N9 Dy4 127.1(7) . . ?
C103 N9 C95 118.2(9) . . ?
C104 N10 C99 120.6(10) . . ?
C113 N11 Dy4 115.6(6) . . ?
C121 N11 Dy4 125.4(8) . . ?
C121 N11 C113 116.1(9) . . ?
C122 N12 C117 119.1(12) . . ?
N1 C1 C2 116.1(8) . . ?
N1 C1 C6 122.7(9) . . ?
C6 C1 C2 121.1(9) . . ?
O1 C2 C1 119.2(8) . . ?
O1 C2 C3 121.7(9) . . ?
C3 C2 C1 119.0(9) . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(10) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.4(10) . . ?
C5 C4 H4 118.8 . . ?
N2 C5 C6 115.8(9) . . ?
C4 C5 N2 125.4(10) . . ?
C4 C5 C6 118.7(9) . . ?
C1 C6 C5 119.0(10) . . ?
C7 C6 C1 116.6(10) . . ?
C7 C6 C5 124.4(9) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.4(10) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8A 120.6 . . ?
C7 C8 C9 118.9(11) . . ?
C9 C8 H8A 120.6 . . ?
N1 C9 C8 122.0(10) . . ?
N1 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
N2 C10 H10 118.9 . . ?
N2 C10 C11 122.3(11) . . ?
C11 C10 H10 118.9 . . ?
C12 C11 C10 120.8(12) . . ?
C12 C11 C16A 115.0(15) . . ?
C12 C11 C16B 116.3(16) . . ?
C16A C11 C10 120.8(14) . . ?
C16B C11 C10 116.6(15) . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.8(14) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.2(15) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 C15A 116.0(17) . . ?
C13 C14 C17 122.4(15) . . ?
C13 C14 C15B 113.6(16) . . ?
C15A C14 C17 118.1(17) . . ?
C17 C14 C15B 118.1(17) . . ?
C14 C15A H15A 119.9 . . ?
C14 C15A C16A 120(2) . . ?
C16A C15A H15A 119.9 . . ?
C11 C16A C15A 119(2) . . ?
C11 C16A H16A 120.6 . . ?
C15A C16A H16A 120.6 . . ?
C14 C17 H17A 109.4 . . ?
C14 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 C14 111.4(16) . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C20 115.4(11) . . ?
N3 C19 C24 124.0(10) . . ?
C24 C19 C20 120.6(11) . . ?
O2 C20 C19 120.0(10) . . ?
O2 C20 C21 122.7(10) . . ?
C21 C20 C19 117.3(11) . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(11) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 118.5 . . ?
C23 C22 C21 122.9(11) . . ?
C23 C22 H22 118.5 . . ?
C22 C23 N4 121.7(11) . . ?
C22 C23 C24 118.9(12) . . ?
C24 C23 N4 119.2(11) . . ?
C23 C24 C19 119.7(11) . . ?
C23 C24 C25 123.7(12) . . ?
C25 C24 C19 116.5(11) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.1(12) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.9 . . ?
C25 C26 C27 118.2(12) . . ?
C27 C26 H26 120.9 . . ?
N3 C27 C26 124.4(12) . . ?
N3 C27 H27 117.8 . . ?
C26 C27 H27 117.8 . . ?
N4 C28 H28 117.9 . . ?
N4 C28 C29 124.2(13) . . ?
C29 C28 H28 117.9 . . ?
C30 C29 C28 118.0(9) . . ?
C30 C29 C34 120.0 . . ?
C34 C29 C28 121.8(9) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C35 120.0(15) . . ?
C33 C32 C31 120.0 . . ?
C33 C32 C35 119.9(15) . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 120.0 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 H34 120.0 . . ?
C32 C35 H35A 109.3 . . ?
C32 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 C32 111.5(15) . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
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 . . ?
N5 C37 C38 117.9(9) . . ?
N5 C37 C42 122.8(10) . . ?
C38 C37 C42 119.4(10) . . ?
O3 C38 C37 116.5(9) . . ?
O3 C38 C39 124.9(10) . . ?
C39 C38 C37 118.5(9) . . ?
C38 C39 H39 119.2 . . ?
C38 C39 C40 121.5(11) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 120.9(10) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 N6 123.4(10) . . ?
C40 C41 C42 120.3(9) . . ?
C42 C41 N6 116.3(9) . . ?
C41 C42 C37 119.4(10) . . ?
C41 C42 C43 124.4(9) . . ?
C43 C42 C37 116.2(10) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.7(9) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 120.7 . . ?
C43 C44 C45 118.7(10) . . ?
C45 C44 H44 120.7 . . ?
N5 C45 C44 124.4(11) . . ?
N5 C45 H45 117.8 . . ?
C44 C45 H45 117.8 . . ?
N6 C46 H46 118.1 . . ?
N6 C46 C47 123.9(16) . . ?
C47 C46 H46 118.1 . . ?
C48 C47 C46 122.0(15) . . ?
C48 C47 C52 119.2(16) . . ?
C52 C47 C46 118.1(16) . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.8(15) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 116.8 . . ?
C50 C49 C48 126.3(16) . . ?
C50 C49 H49 116.8 . . ?
C49 C50 C51 115.5(16) . . ?
C49 C50 C53 122.7(16) . . ?
C51 C50 C53 121.2(16) . . ?
C50 C51 H51 120.9 . . ?
C52 C51 C50 118.2(19) . . ?
C52 C51 H51 120.9 . . ?
C47 C52 C51 119.9(19) . . ?
C47 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C50 C53 H53A 108.8 . . ?
C50 C53 H53B 108.8 . . ?
H53A C53 H53B 107.7 . . ?
C54 C53 C50 113.6(15) . . ?
C54 C53 H53A 108.8 . . ?
C54 C53 H53B 108.8 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C58 C55 H55A 109.5 . . ?
C58 C55 H55B 109.5 . . ?
C58 C55 H55C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C56 H56A 109.5 . . ?
C58 C56 H56B 109.5 . . ?
C58 C56 H56C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
C55 C58 C57 109.8(11) . . ?
C55 C58 C59 110.5(9) . . ?
C56 C58 C55 109.0(10) . . ?
C56 C58 C57 110.0(10) . . ?
C56 C58 C59 109.4(11) . . ?
C57 C58 C59 108.1(9) . . ?
O4 C59 C58 116.5(9) . . ?
O4 C59 C60 124.5(10) . . ?
C60 C59 C58 118.9(9) . . ?
C59 C60 H60 118.6 . . ?
C61 C60 C59 122.9(10) . . ?
C61 C60 H60 118.6 . . ?
O5 C61 C60 125.4(10) . . ?
O5 C61 C62 115.7(9) . . ?
C60 C61 C62 118.9(10) . . ?
C63 C62 C61 107.7(10) . . ?
C63 C62 C64 110.7(11) . . ?
C63 C62 C65 109.2(11) . . ?
C64 C62 C61 107.6(10) . . ?
C64 C62 C65 107.4(10) . . ?
C65 C62 C61 114.3(10) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C69 C66 H66A 109.5 . . ?
C69 C66 H66B 109.5 . . ?
C69 C66 H66C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C67 H67A 109.5 . . ?
C69 C67 H67B 109.5 . . ?
C69 C67 H67C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C69 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
C69 C68 H68C 109.5 . . ?
C66 C69 C67 109.0(10) . . ?
C68 C69 C66 110.9(10) . . ?
C68 C69 C67 107.0(10) . . ?
C70 C69 C66 107.3(9) . . ?
C70 C69 C67 112.8(9) . . ?
C70 C69 C68 109.9(10) . . ?
O6 C70 C69 115.2(10) . . ?
O6 C70 C71 122.7(10) . . ?
C71 C70 C69 122.0(10) . . ?
C70 C71 H71 117.4 . . ?
C70 C71 C72 125.1(10) . . ?
C72 C71 H71 117.4 . . ?
O7 C72 C71 123.1(10) . . ?
O7 C72 C73 117.5(10) . . ?
C71 C72 C73 119.4(10) . . ?
C74 C73 C72 107.1(12) . . ?
C75 C73 C72 107.3(11) . . ?
C75 C73 C74 103.0(14) . . ?
C76 C73 C72 116.1(13) . . ?
C76 C73 C74 106.3(15) . . ?
C76 C73 C75 115.8(16) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N7 C77 C78 118.0(8) . . ?
N7 C77 C82 122.4(9) . . ?
C78 C77 C82 119.6(9) . . ?
O9 C78 C77 118.5(9) . . ?
O9 C78 C79 123.9(9) . . ?
C79 C78 C77 117.7(9) . . ?
C78 C79 H79 118.8 . . ?
C78 C79 C80 122.5(10) . . ?
C80 C79 H79 118.8 . . ?
C79 C80 H80 119.9 . . ?
C81 C80 C79 120.3(10) . . ?
C81 C80 H80 119.9 . . ?
C80 C81 N8 123.4(9) . . ?
C82 C81 N8 116.9(9) . . ?
C82 C81 C80 119.7(9) . . ?
C81 C82 C77 119.9(9) . . ?
C81 C82 C83 124.7(9) . . ?
C83 C82 C77 115.4(10) . . ?
C82 C83 H83 119.5 . . ?
C84 C83 C82 120.9(10) . . ?
C84 C83 H83 119.5 . . ?
C83 C84 H84 120.5 . . ?
C83 C84 C85 119.0(11) . . ?
C85 C84 H84 120.5 . . ?
N7 C85 C84 122.4(11) . . ?
N7 C85 H85 118.8 . . ?
C84 C85 H85 118.8 . . ?
N8 C86 H86 118.1 . . ?
N8 C86 C87 123.8(11) . . ?
C87 C86 H86 118.1 . . ?
C88 C87 C86 122.5(13) . . ?
C88 C87 C92 115.6(13) . . ?
C92 C87 C86 121.8(12) . . ?
C87 C88 H88 118.8 . . ?
C87 C88 C89 122.5(16) . . ?
C89 C88 H88 118.8 . . ?
C88 C89 H89 119.4 . . ?
C90 C89 C88 121.1(18) . . ?
C90 C89 H89 119.4 . . ?
C89 C90 C91 116.6(15) . . ?
C89 C90 C93 122.4(16) . . ?
C91 C90 C93 120.9(15) . . ?
C90 C91 H91 119.5 . . ?
C90 C91 C92 121.0(14) . . ?
C92 C91 H91 119.5 . . ?
C87 C92 C91 122.8(14) . . ?
C87 C92 H92 118.6 . . ?
C91 C92 H92 118.6 . . ?
C90 C93 H93A 108.9 . . ?
C90 C93 H93B 108.9 . . ?
H93A C93 H93B 107.7 . . ?
C94 C93 C90 113.4(16) . . ?
C94 C93 H93A 108.9 . . ?
C94 C93 H93B 108.9 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N9 C95 C96 117.7(8) . . ?
N9 C95 C100 121.9(9) . . ?
C96 C95 C100 120.3(9) . . ?
O10 C96 C95 117.9(9) . . ?
O10 C96 C97 123.4(9) . . ?
C97 C96 C95 118.7(9) . . ?
C96 C97 H97 120.4 . . ?
C96 C97 C98 119.3(10) . . ?
C98 C97 H97 120.4 . . ?
C97 C98 H98 118.4 . . ?
C99 C98 C97 123.1(10) . . ?
C99 C98 H98 118.4 . . ?
N10 C99 C100 115.4(10) . . ?
C98 C99 N10 125.6(10) . . ?
C98 C99 C100 119.0(9) . . ?
C95 C100 C99 119.4(10) . . ?
C101 C100 C95 117.2(10) . . ?
C101 C100 C99 123.3(9) . . ?
C100 C101 H101 119.7 . . ?
C102 C101 C100 120.6(10) . . ?
C102 C101 H101 119.7 . . ?
C101 C102 H102 121.1 . . ?
C101 C102 C103 117.8(10) . . ?
C103 C102 H102 121.1 . . ?
N9 C103 C102 124.2(10) . . ?
N9 C103 H103 117.9 . . ?
C102 C103 H103 117.9 . . ?
N10 C104 H104 119.6 . . ?
N10 C104 C105 120.8(12) . . ?
C105 C104 H104 119.6 . . ?
C106 C105 C104 120.1(14) . . ?
C110 C105 C104 121.5(12) . . ?
C110 C105 C106 118.2(13) . . ?
C105 C106 H106 120.7 . . ?
C105 C106 C107 118.6(17) . . ?
C107 C106 H106 120.7 . . ?
C106 C107 H107 119.6 . . ?
C108 C107 C106 120.7(17) . . ?
C108 C107 H107 119.6 . . ?
C107 C108 C109 120.6(15) . . ?
C107 C108 C111 119.3(16) . . ?
C109 C108 C111 119.8(15) . . ?
C108 C109 H109 120.0 . . ?
C108 C109 C110 120.0(15) . . ?
C110 C109 H109 120.0 . . ?
C105 C110 C109 121.6(14) . . ?
C105 C110 H110 119.2 . . ?
C109 C110 H110 119.2 . . ?
C108 C111 H11A 109.4 . . ?
C108 C111 H11B 109.4 . . ?
H11A C111 H11B 108.0 . . ?
C112 C111 C108 111.4(17) . . ?
C112 C111 H11A 109.4 . . ?
C112 C111 H11B 109.4 . . ?
C111 C112 H11C 109.5 . . ?
C111 C112 H11D 109.5 . . ?
C111 C112 H11E 109.5 . . ?
H11C C112 H11D 109.5 . . ?
H11C C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
N11 C113 C114 114.1(9) . . ?
N11 C113 C118 124.0(10) . . ?
C118 C113 C114 121.9(10) . . ?
O11 C114 C113 120.4(9) . . ?
O11 C114 C115 124.1(10) . . ?
C115 C114 C113 115.4(10) . . ?
C114 C115 H115 119.1 . . ?
C114 C115 C116 121.8(11) . . ?
C116 C115 H115 119.1 . . ?
C115 C116 H116 118.3 . . ?
C117 C116 C115 123.3(11) . . ?
C117 C116 H116 118.3 . . ?
N12 C117 C118 114.4(11) . . ?
C116 C117 N12 126.6(11) . . ?
C116 C117 C118 118.7(11) . . ?
C113 C118 C117 118.9(11) . . ?
C119 C118 C113 116.9(11) . . ?
C119 C118 C117 124.3(12) . . ?
C118 C119 H119 119.9 . . ?
C120 C119 C118 120.2(12) . . ?
C120 C119 H119 119.9 . . ?
C119 C120 H120 121.3 . . ?
C119 C120 C121 117.3(11) . . ?
C121 C120 H120 121.3 . . ?
N11 C121 C120 125.3(11) . . ?
N11 C121 H121 117.3 . . ?
C120 C121 H121 117.3 . . ?
N12 C122 H122 119.4 . . ?
N12 C122 C123 121.1(13) . . ?
C123 C122 H122 119.4 . . ?
C124 C123 C122 121.8(12) . . ?
C128 C123 C122 120.3(13) . . ?
C128 C123 C124 117.9(12) . . ?
C123 C124 H124 119.5 . . ?
C125 C124 C123 121.0(13) . . ?
C125 C124 H124 119.5 . . ?
C124 C125 H125 119.8 . . ?
C124 C125 C126 120.3(14) . . ?
C126 C125 H125 119.8 . . ?
C125 C126 C129 118.8(16) . . ?
C127 C126 C125 117.5(13) . . ?
C127 C126 C129 123.7(16) . . ?
C126 C127 H127 119.2 . . ?
C126 C127 C128 121.6(15) . . ?
C128 C127 H127 119.2 . . ?
C123 C128 C127 121.6(15) . . ?
C123 C128 H128 119.2 . . ?
C127 C128 H128 119.2 . . ?
C126 C129 H12A 109.5 . . ?
C126 C129 H12B 109.5 . . ?
H12A C129 H12B 108.0 . . ?
C130 C129 C126 110.9(17) . . ?
C130 C129 H12A 109.5 . . ?
C130 C129 H12B 109.5 . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
H13D C131 H13E 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C134 C131 H13D 109.5 . . ?
C134 C131 H13E 109.5 . . ?
C134 C131 H13F 109.5 . . ?
H13G C132 H13H 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
C134 C132 H13G 109.5 . . ?
C134 C132 H13H 109.5 . . ?
C134 C132 H13I 109.5 . . ?
H13J C133 H13K 109.5 . . ?
H13J C133 H13L 109.5 . . ?
H13K C133 H13L 109.5 . . ?
C134 C133 H13J 109.5 . . ?
C134 C133 H13K 109.5 . . ?
C134 C133 H13L 109.5 . . ?
C132 C134 C131 99.6(16) . . ?
C132 C134 C135 115.6(13) . . ?
C133 C134 C131 117.0(19) . . ?
C133 C134 C132 110.0(19) . . ?
C133 C134 C135 107.1(16) . . ?
C135 C134 C131 107.9(14) . . ?
O12 C135 C134 117.8(11) . . ?
O12 C135 C136 122.9(11) . . ?
C136 C135 C134 119.0(11) . . ?
C135 C136 H136 117.0 . . ?
C135 C136 C137 125.9(11) . . ?
C137 C136 H136 117.0 . . ?
O13 C137 C136 123.6(11) . . ?
O13 C137 C138 116.6(11) . . ?
C136 C137 C138 119.7(12) . . ?
C137 C138 C139 103.3(15) . . ?
C140 C138 C137 113.5(12) . . ?
C140 C138 C139 95.3(17) . . ?
C141 C138 C137 117.4(15) . . ?
C141 C138 C139 104.1(17) . . ?
C141 C138 C140 118.5(18) . . ?
C138 C139 H13M 109.5 . . ?
C138 C139 H13N 109.5 . . ?
C138 C139 H13O 109.5 . . ?
H13M C139 H13N 109.5 . . ?
H13M C139 H13O 109.5 . . ?
H13N C139 H13O 109.5 . . ?
C138 C140 H14A 109.5 . . ?
C138 C140 H14B 109.5 . . ?
C138 C140 H14C 109.5 . . ?
H14A C140 H14B 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C138 C141 H14D 109.5 . . ?
C138 C141 H14E 109.5 . . ?
C138 C141 H14F 109.5 . . ?
H14D C141 H14E 109.5 . . ?
H14D C141 H14F 109.5 . . ?
H14E C141 H14F 109.5 . . ?
H14G C142 H14H 109.5 . . ?
H14G C142 H14I 109.5 . . ?
H14H C142 H14I 109.5 . . ?
C145 C142 H14G 109.5 . . ?
C145 C142 H14H 109.5 . . ?
C145 C142 H14I 109.5 . . ?
H14J C143 H14K 109.5 . . ?
H14J C143 H14L 109.5 . . ?
H14K C143 H14L 109.5 . . ?
C145 C143 H14J 109.5 . . ?
C145 C143 H14K 109.5 . . ?
C145 C143 H14L 109.5 . . ?
H14M C144 H14N 109.5 . . ?
H14M C144 H14O 109.5 . . ?
H14N C144 H14O 109.5 . . ?
C145 C144 H14M 109.5 . . ?
C145 C144 H14N 109.5 . . ?
C145 C144 H14O 109.5 . . ?
C142 C145 C143 106.4(18) . . ?
C142 C145 C144 118.9(17) . . ?
C142 C145 C146 108.6(13) . . ?
C144 C145 C143 104.7(15) . . ?
C144 C145 C146 108.5(14) . . ?
C146 C145 C143 109.3(14) . . ?
O14 C146 C145 113.8(13) . . ?
O14 C146 C147 124.0(12) . . ?
C147 C146 C145 122.2(13) . . ?
C146 C147 H147 116.4 . . ?
C146 C147 C148 127.2(12) . . ?
C148 C147 H147 116.4 . . ?
O15 C148 C147 119.9(12) . . ?
O15 C148 C149 118.1(12) . . ?
C147 C148 C149 120.2(12) . . ?
C148 C149 C150 108.8(16) . . ?
C148 C149 C152 106.9(16) . . ?
C150 C149 C152 104.5(13) . . ?
C151 C149 C148 115.3(15) . . ?
C151 C149 C150 113.1(14) . . ?
C151 C149 C152 107.5(14) . . ?
C149 C150 H15C 109.5 . . ?
C149 C150 H15D 109.5 . . ?
C149 C150 H15E 109.5 . . ?
H15C C150 H15D 109.5 . . ?
H15C C150 H15E 109.5 . . ?
H15D C150 H15E 109.5 . . ?
C149 C151 H15F 109.5 . . ?
C149 C151 H15G 109.5 . . ?
C149 C151 H15H 109.5 . . ?
H15F C151 H15G 109.5 . . ?
H15F C151 H15H 109.5 . . ?
H15G C151 H15H 109.5 . . ?
N161 C163 C164 176(2) . . ?
C163 C164 H16C 109.5 . . ?
C163 C164 H16D 109.5 . . ?
C163 C164 H16E 109.5 . . ?
H16C C164 H16D 109.5 . . ?
H16C C164 H16E 109.5 . . ?
H16D C164 H16E 109.5 . . ?
C149 C152 H15I 109.5 . . ?
C149 C152 H15J 109.5 . . ?
C149 C152 H15K 109.5 . . ?
H15I C152 H15J 109.5 . . ?
H15I C152 H15K 109.5 . . ?
H15J C152 H15K 109.5 . . ?
C14 C15B H15B 122.5 . . ?
C16B C15B C14 115(2) . . ?
C16B C15B H15B 122.5 . . ?
C11 C16B H16B 120.3 . . ?
C15B C16B C11 119(2) . . ?
C15B C16B H16B 120.3 . . ?

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
Dy1 O1 C2 C1 -24.1(12) . . . . ?
Dy1 O1 C2 C3 157.2(8) . . . . ?
Dy1 O2 C20 C19 -166.6(6) . . . . ?
Dy1 O2 C20 C21 15.9(16) . . . . ?
Dy1 O3 C38 C37 163.1(7) . . . . ?
Dy1 O3 C38 C39 -14.7(18) . . . . ?
Dy1 O4 C59 C58 157.7(8) . . . . ?
Dy1 O4 C59 C60 -21.7(17) . . . . ?
Dy1 O5 C61 C60 15.4(19) . . . . ?
Dy1 O5 C61 C62 -164.6(7) . . . . ?
Dy1 N1 C1 C2 14.8(11) . . . . ?
Dy1 N1 C1 C6 -166.7(8) . . . . ?
Dy1 N1 C9 C8 165.1(9) . . . . ?
Dy2 O1 C2 C1 118.9(9) 2_455 . . . ?
Dy2 O1 C2 C3 -59.8(12) 2_455 . . . ?
Dy2 O2 C20 C19 13.4(11) . . . . ?
Dy2 O2 C20 C21 -164.1(8) . . . . ?
Dy2 O3 C38 C37 -18.9(13) . . . . ?
Dy2 O3 C38 C39 163.3(9) . . . . ?
Dy2 O6 C70 C69 171.0(7) . . . . ?
Dy2 O6 C70 C71 -5.8(18) . . . . ?
Dy2 O7 C72 C71 -22.6(18) . . . . ?
Dy2 O7 C72 C73 157.6(8) . . . . ?
Dy2 N3 C19 C20 -10.1(10) . . . . ?
Dy2 N3 C19 C24 166.9(8) . . . . ?
Dy2 N3 C27 C26 -167.5(9) . . . . ?
Dy2 N5 C37 C38 11.1(13) . . . . ?
Dy2 N5 C37 C42 -169.6(9) . . . . ?
Dy2 N5 C45 C44 168.3(9) . . . . ?
Dy3 O9 C78 C77 -24.5(12) . . . . ?
Dy3 O9 C78 C79 155.5(9) . . . . ?
Dy3 O10 C96 C95 169.9(7) . . . . ?
Dy3 O10 C96 C97 -11.5(18) . . . . ?
Dy3 O11 C114 C113 -164.3(8) . . . . ?
Dy3 O11 C114 C115 17.5(18) . . . . ?
Dy3 O12 C135 C134 -160.1(11) . . . . ?
Dy3 O12 C135 C136 14(2) . . . . ?
Dy3 O13 C137 C136 -24(2) . . . . ?
Dy3 O13 C137 C138 156.4(11) . . . . ?
Dy3 N7 C77 C78 14.4(12) . . . . ?
Dy3 N7 C77 C82 -166.2(8) . . . . ?
Dy3 N7 C85 C84 165.9(9) . . . . ?
Dy4 O9 C78 C77 118.3(9) 2_556 . . . ?
Dy4 O9 C78 C79 -61.7(13) 2_556 . . . ?
Dy4 O10 C96 C95 -19.8(12) . . . . ?
Dy4 O10 C96 C97 158.9(9) . . . . ?
Dy4 O11 C114 C113 15.0(12) . . . . ?
Dy4 O11 C114 C115 -163.3(9) . . . . ?
Dy4 O14 C146 C145 164.7(9) . . . . ?
Dy4 O14 C146 C147 -15(2) . . . . ?
Dy4 O15 C148 C147 9(2) . . . . ?
Dy4 O15 C148 C149 174.2(11) . . . . ?
Dy4 N9 C95 C96 13.9(11) . . . . ?
Dy4 N9 C95 C100 -165.0(8) . . . . ?
Dy4 N9 C103 C102 164.0(9) . . . . ?
Dy4 N11 C113 C114 -15.3(11) . . . . ?
Dy4 N11 C113 C118 164.5(9) . . . . ?
Dy4 N11 C121 C120 -165.2(10) . . . . ?
O1 C2 C3 C4 174.1(10) . . . . ?
O2 C20 C21 C22 177.7(9) . . . . ?
O3 C38 C39 C40 175.7(11) . . . . ?
O4 C59 C60 C61 -1(2) . . . . ?
O5 C61 C62 C63 56.8(14) . . . . ?
O5 C61 C62 C64 -62.6(13) . . . . ?
O5 C61 C62 C65 178.3(11) . . . . ?
O6 C70 C71 C72 10.6(19) . . . . ?
O7 C72 C73 C74 51.7(16) . . . . ?
O7 C72 C73 C75 -58.4(17) . . . . ?
O7 C72 C73 C76 170.3(16) . . . . ?
O9 C78 C79 C80 174.4(10) . . . . ?
O10 C96 C97 C98 -178.0(10) . . . . ?
O11 C114 C115 C116 177.9(11) . . . . ?
O12 C135 C136 C137 3(3) . . . . ?
O13 C137 C138 C139 71.2(16) . . . . ?
O13 C137 C138 C140 -31(2) . . . . ?
O13 C137 C138 C141 -175.0(19) . . . . ?
O14 C146 C147 C148 -1(3) . . . . ?
O15 C148 C149 C150 45(2) . . . . ?
O15 C148 C149 C151 173.0(15) . . . . ?
O15 C148 C149 C152 -67.6(19) . . . . ?
N1 C1 C2 O1 4.8(14) . . . . ?
N1 C1 C2 C3 -176.4(10) . . . . ?
N1 C1 C6 C5 -178.0(10) . . . . ?
N1 C1 C6 C7 -0.4(16) . . . . ?
N2 C5 C6 C1 176.9(10) . . . . ?
N2 C5 C6 C7 -0.4(17) . . . . ?
N2 C10 C11 C12 -178.0(14) . . . . ?
N2 C10 C11 C16A 24(2) . . . . ?
N2 C10 C11 C16B -27(2) . . . . ?
N3 C19 C20 O2 -1.0(13) . . . . ?
N3 C19 C20 C21 176.7(9) . . . . ?
N3 C19 C24 C23 -175.7(10) . . . . ?
N3 C19 C24 C25 1.1(16) . . . . ?
N4 C23 C24 C19 172.8(10) . . . . ?
N4 C23 C24 C25 -3.7(18) . . . . ?
N4 C28 C29 C30 177.2(10) . . . . ?
N4 C28 C29 C34 -8.3(16) . . . . ?
N5 C37 C38 O3 3.8(15) . . . . ?
N5 C37 C38 C39 -178.2(11) . . . . ?
N5 C37 C42 C41 179.2(11) . . . . ?
N5 C37 C42 C43 0.7(17) . . . . ?
N6 C41 C42 C37 179.0(10) . . . . ?
N6 C41 C42 C43 -2.6(17) . . . . ?
N6 C46 C47 C48 1(3) . . . . ?
N6 C46 C47 C52 -169.4(19) . . . . ?
N7 C77 C78 O9 5.2(15) . . . . ?
N7 C77 C78 C79 -174.8(10) . . . . ?
N7 C77 C82 C81 179.6(10) . . . . ?
N7 C77 C82 C83 -2.9(15) . . . . ?
N8 C81 C82 C77 177.5(9) . . . . ?
N8 C81 C82 C83 0.3(16) . . . . ?
N8 C86 C87 C88 -13(2) . . . . ?
N8 C86 C87 C92 170.8(13) . . . . ?
N9 C95 C96 O10 2.3(15) . . . . ?
N9 C95 C96 C97 -176.5(10) . . . . ?
N9 C95 C100 C99 174.8(10) . . . . ?
N9 C95 C100 C101 -2.3(15) . . . . ?
N10 C99 C100 C95 -179.4(9) . . . . ?
N10 C99 C100 C101 -2.4(16) . . . . ?
N10 C104 C105 C106 173.1(15) . . . . ?
N10 C104 C105 C110 -2(2) . . . . ?
N11 C113 C114 O11 1.3(15) . . . . ?
N11 C113 C114 C115 179.7(10) . . . . ?
N11 C113 C118 C117 -179.7(10) . . . . ?
N11 C113 C118 C119 0.7(17) . . . . ?
N12 C117 C118 C113 174.8(10) . . . . ?
N12 C117 C118 C119 -5.6(17) . . . . ?
N12 C122 C123 C124 1.9(19) . . . . ?
N12 C122 C123 C128 179.9(13) . . . . ?
C1 N1 C9 C8 -1.1(16) . . . . ?
C1 C2 C3 C4 -4.6(16) . . . . ?
C1 C6 C7 C8 -0.3(18) . . . . ?
C2 C1 C6 C5 0.4(16) . . . . ?
C2 C1 C6 C7 177.9(10) . . . . ?
C2 C3 C4 C5 -1.5(18) . . . . ?
C3 C4 C5 N2 -176.6(11) . . . . ?
C3 C4 C5 C6 7.0(18) . . . . ?
C4 C5 C6 C1 -6.3(16) . . . . ?
C4 C5 C6 C7 176.3(12) . . . . ?
C5 N2 C10 C11 174.4(11) . . . . ?
C5 C6 C7 C8 177.1(12) . . . . ?
C6 C1 C2 O1 -173.6(9) . . . . ?
C6 C1 C2 C3 5.1(16) . . . . ?
C6 C7 C8 C9 0(2) . . . . ?
C7 C8 C9 N1 0.4(19) . . . . ?
C9 N1 C1 C2 -177.3(10) . . . . ?
C9 N1 C1 C6 1.1(15) . . . . ?
C10 N2 C5 C4 34.0(18) . . . . ?
C10 N2 C5 C6 -149.5(11) . . . . ?
C10 C11 C12 C13 175.1(14) . . . . ?
C10 C11 C16A C15A -178(2) . . . . ?
C10 C11 C16B C15B -177(3) . . . . ?
C11 C12 C13 C14 6(3) . . . . ?
C12 C11 C16A C15A 23(3) . . . . ?
C12 C11 C16B C15B -24(4) . . . . ?
C12 C13 C14 C15A 16(3) . . . . ?
C12 C13 C14 C17 174.7(16) . . . . ?
C12 C13 C14 C15B -33(3) . . . . ?
C13 C14 C15A C16A -18(3) . . . . ?
C13 C14 C17 C18 83(3) . . . . ?
C13 C14 C15B C16B 30(4) . . . . ?
C14 C15A C16A C11 -2(4) . . . . ?
C14 C15B C16B C11 -2(5) . . . . ?
C15A C14 C17 C18 -119(3) . . . . ?
C16A C11 C12 C13 -26(3) . . . . ?
C17 C14 C15A C16A -177(2) . . . . ?
C17 C14 C15B C16B -177(2) . . . . ?
C19 N3 C27 C26 -3.1(16) . . . . ?
C19 C20 C21 C22 0.0(15) . . . . ?
C19 C24 C25 C26 -0.7(17) . . . . ?
C20 C19 C24 C23 1.1(16) . . . . ?
C20 C19 C24 C25 177.9(10) . . . . ?
C20 C21 C22 C23 -0.6(17) . . . . ?
C21 C22 C23 N4 -172.9(10) . . . . ?
C21 C22 C23 C24 1.3(17) . . . . ?
C22 C23 C24 C19 -1.6(16) . . . . ?
C22 C23 C24 C25 -178.1(11) . . . . ?
C23 N4 C28 C29 167.4(11) . . . . ?
C23 C24 C25 C26 176.0(12) . . . . ?
C24 C19 C20 O2 -178.0(9) . . . . ?
C24 C19 C20 C21 -0.3(14) . . . . ?
C24 C25 C26 C27 -1.4(19) . . . . ?
C25 C26 C27 N3 3.5(19) . . . . ?
C27 N3 C19 C20 -176.2(9) . . . . ?
C27 N3 C19 C24 0.7(15) . . . . ?
C28 N4 C23 C22 -39.8(16) . . . . ?
C28 N4 C23 C24 145.9(12) . . . . ?
C28 C29 C30 C31 174.7(10) . . . . ?
C28 C29 C34 C33 -174.5(10) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C29 C34 C33 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C30 C31 C32 C35 -176.3(13) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C31 C32 C35 C36 81(3) . . . . ?
C32 C33 C34 C29 0.0 . . . . ?
C33 C32 C35 C36 -96(2) . . . . ?
C34 C29 C30 C31 0.0 . . . . ?
C35 C32 C33 C34 176.3(12) . . . . ?
C37 N5 C45 C44 1.1(19) . . . . ?
C37 C38 C39 C40 -2.1(18) . . . . ?
C37 C42 C43 C44 -0.9(18) . . . . ?
C38 C37 C42 C41 -1.6(17) . . . . ?
C38 C37 C42 C43 179.9(10) . . . . ?
C38 C39 C40 C41 0.6(19) . . . . ?
C39 C40 C41 N6 -178.4(11) . . . . ?
C39 C40 C41 C42 0.4(19) . . . . ?
C40 C41 C42 C37 0.2(17) . . . . ?
C40 C41 C42 C43 178.5(12) . . . . ?
C41 N6 C46 C47 179.3(15) . . . . ?
C41 C42 C43 C44 -179.3(12) . . . . ?
C42 C37 C38 O3 -175.4(10) . . . . ?
C42 C37 C38 C39 2.6(17) . . . . ?
C42 C43 C44 C45 1.2(19) . . . . ?
C43 C44 C45 N5 -1(2) . . . . ?
C45 N5 C37 C38 180.0(11) . . . . ?
C45 N5 C37 C42 -0.8(17) . . . . ?
C46 N6 C41 C40 34(2) . . . . ?
C46 N6 C41 C42 -145.1(15) . . . . ?
C46 C47 C48 C49 -179.3(17) . . . . ?
C46 C47 C52 C51 -178.9(19) . . . . ?
C47 C48 C49 C50 -1(3) . . . . ?
C48 C47 C52 C51 10(3) . . . . ?
C48 C49 C50 C51 8(3) . . . . ?
C48 C49 C50 C53 179.7(18) . . . . ?
C49 C50 C51 C52 -6(3) . . . . ?
C49 C50 C53 C54 -165.3(19) . . . . ?
C50 C51 C52 C47 -3(3) . . . . ?
C51 C50 C53 C54 6(3) . . . . ?
C52 C47 C48 C49 -9(3) . . . . ?
C53 C50 C51 C52 -177.7(19) . . . . ?
C55 C58 C59 O4 3.9(16) . . . . ?
C55 C58 C59 C60 -176.6(12) . . . . ?
C56 C58 C59 O4 -116.1(12) . . . . ?
C56 C58 C59 C60 63.3(14) . . . . ?
C57 C58 C59 O4 124.1(11) . . . . ?
C57 C58 C59 C60 -56.4(15) . . . . ?
C58 C59 C60 C61 179.4(12) . . . . ?
C59 C60 C61 O5 5(2) . . . . ?
C59 C60 C61 C62 -175.1(11) . . . . ?
C60 C61 C62 C63 -123.2(13) . . . . ?
C60 C61 C62 C64 117.4(12) . . . . ?
C60 C61 C62 C65 -1.7(17) . . . . ?
C66 C69 C70 O6 -71.9(12) . . . . ?
C66 C69 C70 C71 104.8(13) . . . . ?
C67 C69 C70 O6 168.0(10) . . . . ?
C67 C69 C70 C71 -15.2(16) . . . . ?
C68 C69 C70 O6 48.8(13) . . . . ?
C68 C69 C70 C71 -134.5(11) . . . . ?
C69 C70 C71 C72 -165.9(11) . . . . ?
C70 C71 C72 O7 3(2) . . . . ?
C70 C71 C72 C73 -176.8(11) . . . . ?
C71 C72 C73 C74 -128.0(14) . . . . ?
C71 C72 C73 C75 121.9(14) . . . . ?
C71 C72 C73 C76 -9(2) . . . . ?
C77 N7 C85 C84 0.2(17) . . . . ?
C77 C78 C79 C80 -5.6(17) . . . . ?
C77 C82 C83 C84 3.0(16) . . . . ?
C78 C77 C82 C81 -1.0(15) . . . . ?
C78 C77 C82 C83 176.5(10) . . . . ?
C78 C79 C80 C81 0.4(18) . . . . ?
C79 C80 C81 N8 -177.2(10) . . . . ?
C79 C80 C81 C82 4.7(17) . . . . ?
C80 C81 C82 C77 -4.3(16) . . . . ?
C80 C81 C82 C83 178.5(11) . . . . ?
C81 N8 C86 C87 -179.1(11) . . . . ?
C81 C82 C83 C84 -179.7(11) . . . . ?
C82 C77 C78 O9 -174.2(9) . . . . ?
C82 C77 C78 C79 5.8(15) . . . . ?
C82 C83 C84 C85 -1.6(18) . . . . ?
C83 C84 C85 N7 -0.1(19) . . . . ?
C85 N7 C77 C78 -178.0(10) . . . . ?
C85 N7 C77 C82 1.4(16) . . . . ?
C86 N8 C81 C80 24.6(17) . . . . ?
C86 N8 C81 C82 -157.3(11) . . . . ?
C86 C87 C88 C89 -177.4(19) . . . . ?
C86 C87 C92 C91 -178.2(14) . . . . ?
C87 C88 C89 C90 -6(4) . . . . ?
C88 C87 C92 C91 5(2) . . . . ?
C88 C89 C90 C91 9(3) . . . . ?
C88 C89 C90 C93 -175(2) . . . . ?
C89 C90 C91 C92 -4(3) . . . . ?
C89 C90 C93 C94 103(3) . . . . ?
C90 C91 C92 C87 -3(3) . . . . ?
C91 C90 C93 C94 -81(3) . . . . ?
C92 C87 C88 C89 -1(3) . . . . ?
C93 C90 C91 C92 179.5(16) . . . . ?
C95 N9 C103 C102 -0.6(17) . . . . ?
C95 C96 C97 C98 0.6(17) . . . . ?
C95 C100 C101 C102 1.8(16) . . . . ?
C96 C95 C100 C99 -4.0(15) . . . . ?
C96 C95 C100 C101 178.8(10) . . . . ?
C96 C97 C98 C99 -2.2(19) . . . . ?
C97 C98 C99 N10 -177.3(11) . . . . ?
C97 C98 C99 C100 0.6(18) . . . . ?
C98 C99 C100 C95 2.5(16) . . . . ?
C98 C99 C100 C101 179.5(11) . . . . ?
C99 N10 C104 C105 179.8(11) . . . . ?
C99 C100 C101 C102 -175.3(11) . . . . ?
C100 C95 C96 O10 -178.8(9) . . . . ?
C100 C95 C96 C97 2.4(16) . . . . ?
C100 C101 C102 C103 -0.7(18) . . . . ?
C101 C102 C103 N9 0.1(19) . . . . ?
C103 N9 C95 C96 -179.3(10) . . . . ?
C103 N9 C95 C100 1.8(15) . . . . ?
C104 N10 C99 C98 -35.2(18) . . . . ?
C104 N10 C99 C100 146.9(12) . . . . ?
C104 C105 C106 C107 -179.6(16) . . . . ?
C104 C105 C110 C109 177.2(14) . . . . ?
C105 C106 C107 C108 7(3) . . . . ?
C106 C105 C110 C109 2(2) . . . . ?
C106 C107 C108 C109 -6(3) . . . . ?
C106 C107 C108 C111 179.7(19) . . . . ?
C107 C108 C109 C110 3(3) . . . . ?
C107 C108 C111 C112 96(2) . . . . ?
C108 C109 C110 C105 -2(2) . . . . ?
C109 C108 C111 C112 -78(2) . . . . ?
C110 C105 C106 C107 -5(3) . . . . ?
C111 C108 C109 C110 177.7(17) . . . . ?
C113 N11 C121 C120 -5.6(18) . . . . ?
C113 C114 C115 C116 -0.4(16) . . . . ?
C113 C118 C119 C120 -1.6(18) . . . . ?
C114 C113 C118 C117 0.1(16) . . . . ?
C114 C113 C118 C119 -179.6(11) . . . . ?
C114 C115 C116 C117 1.1(19) . . . . ?
C115 C116 C117 N12 -174.5(11) . . . . ?
C115 C116 C117 C118 -1.1(19) . . . . ?
C116 C117 C118 C113 0.5(17) . . . . ?
C116 C117 C118 C119 -179.9(12) . . . . ?
C117 N12 C122 C123 173.7(10) . . . . ?
C117 C118 C119 C120 178.8(12) . . . . ?
C118 C113 C114 O11 -178.5(10) . . . . ?
C118 C113 C114 C115 -0.1(16) . . . . ?
C118 C119 C120 C121 -1(2) . . . . ?
C119 C120 C121 N11 5(2) . . . . ?
C121 N11 C113 C114 -177.0(10) . . . . ?
C121 N11 C113 C118 2.8(16) . . . . ?
C122 N12 C117 C116 -32.0(18) . . . . ?
C122 N12 C117 C118 154.3(11) . . . . ?
C122 C123 C124 C125 176.9(12) . . . . ?
C122 C123 C128 C127 -179.3(14) . . . . ?
C123 C124 C125 C126 1(2) . . . . ?
C124 C123 C128 C127 -1(2) . . . . ?
C124 C125 C126 C127 1(2) . . . . ?
C124 C125 C126 C129 178.8(15) . . . . ?
C125 C126 C127 C128 -3(3) . . . . ?
C125 C126 C129 C130 -106(2) . . . . ?
C126 C127 C128 C123 4(3) . . . . ?
C127 C126 C129 C130 71(2) . . . . ?
C128 C123 C124 C125 -1(2) . . . . ?
C129 C126 C127 C128 178.9(17) . . . . ?
C131 C134 C135 O12 -50(2) . . . . ?
C131 C134 C135 C136 136.0(16) . . . . ?
C132 C134 C135 O12 -160.0(17) . . . . ?
C132 C134 C135 C136 26(3) . . . . ?
C133 C134 C135 O12 77(2) . . . . ?
C133 C134 C135 C136 -97(2) . . . . ?
C134 C135 C136 C137 177.0(16) . . . . ?
C135 C136 C137 O13 2(3) . . . . ?
C135 C136 C137 C138 -178.8(16) . . . . ?
C136 C137 C138 C139 -107.9(17) . . . . ?
C136 C137 C138 C140 150.1(18) . . . . ?
C136 C137 C138 C141 6(3) . . . . ?
C142 C145 C146 O14 -66(2) . . . . ?
C142 C145 C146 C147 114(2) . . . . ?
C143 C145 C146 O14 50.1(19) . . . . ?
C143 C145 C146 C147 -130.3(18) . . . . ?
C144 C145 C146 O14 163.7(15) . . . . ?
C144 C145 C146 C147 -17(2) . . . . ?
C145 C146 C147 C148 179.3(16) . . . . ?
C146 C147 C148 O15 4(3) . . . . ?
C146 C147 C148 C149 -160.5(18) . . . . ?
C147 C148 C149 C150 -150.4(17) . . . . ?
C147 C148 C149 C151 -22(2) . . . . ?
C147 C148 C149 C152 97.3(18) . . . . ?
C15B C14 C17 C18 -68(3) . . . . ?
C16B C11 C12 C13 24(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
