# 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 2017

####################################################################### 
# 
# 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_complex1
_database_code_depnum_ccdc_archive 'CCDC 1542722'
_audit_update_record             
;
2017-07-21 deposited with the CCDC.
2017-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H44 Cl2 F9 Gd N6 O10'
_chemical_formula_sum            'C39 H44 Cl2 F9 Gd N6 O10'
_chemical_formula_weight         1155.95

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.242(3)
_cell_length_b                   21.784(6)
_cell_length_c                   19.117(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.349(6)
_cell_angle_gamma                90
_cell_volume                     4678(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    13375
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_F_000             2316
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    1.628
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_process_details   CrystalClear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47313
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.005
_diffrn_reflns_theta_max         27.589
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             10611
_reflns_number_gt                9484
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
DFIX 2.2 0.01 H31c H29a
DFIX 1.8 0.01 F3 F2A
DFIX 1.8 0.01 F5A F4
DELU 0.001 0.001 N4 O10
DELU 0.001 0.001 C26 C31
DELU 0.001 0.001 C27 C29
DELU 0.001 0.001 C26 C30
DELU 0.001 0.001 C28 C27
DELU 0.001 0.001 C26 C27
DELU 0.001 0.001 C5 F1
DELU 0.001 0.001 F7 C15
DELU 0.001 0.001 C5 F3
ISOR 0.01 0.01 C28
ISOR 0.01 0.01 C29
ISOR 0.01 0.01 C26
ISOR 0.01 0.01 C31
ISOR 0.01 0.01 O9
ISOR 0.01 0.01 F3
ISOR 0.01 0.01 N3
ISOR 0.01 0.01 O9A
ISOR 0.01 0.01 F2A
ISOR 0.01 0.01 F5A
 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.
;

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0718P)²+10.4114P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10611
_refine_ls_number_parameters     628
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1203
_refine_ls_wR_factor_gt          0.1171
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.28670(2) 0.28282(2) 0.09674(2) 0.02253(7) Uani 1 1 d . . . . .
N1 N 0.3105(3) 0.28127(13) -0.03397(15) 0.0271(6) Uani 1 1 d . . . . .
O2 O 0.0909(3) 0.28218(12) 0.04554(15) 0.0341(6) Uani 1 1 d . . . . .
O7 O 0.4653(2) 0.22767(11) 0.13083(13) 0.0287(5) Uani 1 1 d . . . . .
N5 N 0.5156(3) 0.17696(14) 0.11304(15) 0.0260(6) Uani 1 1 d . . . . .
O4 O 0.2549(3) 0.17881(12) 0.06348(13) 0.0332(6) Uani 1 1 d . . . . .
O1 O 0.2221(3) 0.38526(12) 0.07826(14) 0.0346(6) Uani 1 1 d . . . . .
O5 O 0.4519(2) 0.34655(12) 0.07239(13) 0.0308(5) Uani 1 1 d . . . . .
C18 C 0.2860(4) 0.25771(18) -0.14821(18) 0.0341(8) Uani 1 1 d . . . . .
H18 H 0.2719 0.2362 -0.1897 0.041 Uiso 1 1 calc R U . . .
N2 N 0.3160(3) 0.31884(14) -0.14104(14) 0.0261(6) Uani 1 1 d . . . . .
C37 C 0.5967(4) 0.21874(19) 0.0042(2) 0.0373(9) Uani 1 1 d . . . . .
H37A H 0.5266 0.2046 -0.0213 0.056 Uiso 1 1 calc R U . . .
H37B H 0.6633 0.2174 -0.0256 0.056 Uiso 1 1 calc R U . . .
H37C H 0.5846 0.2602 0.0195 0.056 Uiso 1 1 calc R U . . .
C19 C 0.3268(3) 0.36224(16) -0.19661(17) 0.0257(7) Uani 1 1 d . . . . .
C14 C 0.5054(4) 0.38705(19) 0.1085(2) 0.0366(8) Uani 1 1 d . . . . .
O6 O 0.3469(2) 0.32846(12) 0.20407(12) 0.0291(5) Uani 1 1 d . . . . .
O8 O 0.5717(3) 0.02338(14) 0.12364(18) 0.0485(8) Uani 1 1 d . . . . .
C16 C 0.3301(3) 0.33056(17) -0.07163(17) 0.0268(7) Uani 1 1 d . . . . .
H16 H 0.3510 0.3687 -0.0529 0.032 Uiso 1 1 calc R U . . .
N6 N 0.5667(3) 0.08040(14) 0.10989(16) 0.0309(6) Uani 1 1 d . . . . .
C32 C 0.4954(3) 0.12179(16) 0.13996(18) 0.0270(7) Uani 1 1 d . . . . .
C23 C 0.4133(3) 0.10876(16) 0.19602(17) 0.0247(6) Uani 1 1 d . . . . .
C17 C 0.2815(4) 0.23559(18) -0.08207(19) 0.0334(8) Uani 1 1 d . . . . .
H17 H 0.2617 0.1955 -0.0706 0.040 Uiso 1 1 calc R U . . .
O3 O 0.1675(2) 0.23783(13) 0.18282(13) 0.0318(5) Uani 1 1 d . . . . .
C9 C 0.1763(4) 0.14070(18) 0.0808(2) 0.0366(9) Uani 1 1 d . . . . .
F7 F 0.5438(4) 0.4419(2) 0.0059(2) 0.1038(16) Uani 1 1 d . U . . .
C24 C 0.3992(3) 0.34781(16) -0.25126(17) 0.0264(7) Uani 1 1 d . . . . .
H24 H 0.4375 0.3100 -0.2528 0.032 Uiso 1 1 calc R U . . .
C20 C 0.2643(3) 0.41686(17) -0.19458(17) 0.0276(7) Uani 1 1 d . . . . .
H20 H 0.2154 0.4253 -0.1577 0.033 Uiso 1 1 calc R U . . .
C22 C 0.3526(3) 0.05294(16) 0.19690(17) 0.0264(7) Uani 1 1 d . . . . .
H22 H 0.3631 0.0241 0.1618 0.032 Uiso 1 1 calc R U . . .
C4 C 0.0408(3) 0.3194(2) 0.00365(19) 0.0362(8) Uani 1 1 d . . . . .
C21 C 0.2761(3) 0.45930(17) -0.24916(17) 0.0279(7) Uani 1 1 d . . . . .
C7 C 0.1019(3) 0.19163(19) 0.1855(2) 0.0350(8) Uani 1 1 d . . . . .
C1 C 0.1640(4) 0.4804(2) 0.0276(3) 0.0523(12) Uani 1 1 d . . . . .
H1A H 0.1192 0.4997 0.0632 0.078 Uiso 1 1 calc R U . . .
H1B H 0.1334 0.4932 -0.0177 0.078 Uiso 1 1 calc R U . . .
H1C H 0.2462 0.4921 0.0333 0.078 Uiso 1 1 calc R U . . .
N3 N 0.1081(6) 0.5263(3) -0.2159(3) 0.094(2) Uani 1 1 d . U . . .
C25 C 0.2047(4) 0.5155(2) -0.25228(19) 0.0402(9) Uani 1 1 d . . . . .
C33 C 0.6212(3) 0.17783(17) 0.06726(18) 0.0291(7) Uani 1 1 d . . . . .
C12 C 0.4168(4) 0.3707(2) 0.2228(2) 0.0417(9) Uani 1 1 d . . . . .
C8 C 0.1004(4) 0.14335(19) 0.1360(2) 0.0390(9) Uani 1 1 d . . . . .
H8 H 0.0456 0.1118 0.1408 0.047 Uiso 1 1 calc R U . . .
F6 F 0.2723(4) 0.05855(18) 0.0308(2) 0.0862(12) Uani 1 1 d . . . . .
C38 C 0.7237(4) 0.2031(2) 0.1141(2) 0.0394(9) Uani 1 1 d . . . . .
H38A H 0.7068 0.2448 0.1266 0.059 Uiso 1 1 calc R U . . .
H38B H 0.7962 0.2018 0.0893 0.059 Uiso 1 1 calc R U . . .
H38C H 0.7323 0.1786 0.1558 0.059 Uiso 1 1 calc R U . . .
F8 F 0.6396(5) 0.4714(2) 0.0985(2) 0.1174(19) Uani 1 1 d . . . . .
F9 F 0.6813(4) 0.3883(2) 0.0476(3) 0.1057(16) Uani 1 1 d . . . . .
C34 C 0.6326(3) 0.10807(18) 0.0508(2) 0.0335(8) Uani 1 1 d . . . . .
N4 N 0.2209(5) 0.56255(19) -0.2933(2) 0.0574(11) Uani 1 1 d . U . . .
C2 C 0.1535(3) 0.41135(19) 0.0338(2) 0.0359(8) Uani 1 1 d . . . . .
C10 C 0.1694(5) 0.0844(2) 0.0334(3) 0.0466(10) Uani 1 1 d . . . . .
C3 C 0.0668(4) 0.3802(2) -0.0078(2) 0.0389(9) Uani 1 1 d . . . . .
H3 H 0.0263 0.4011 -0.0439 0.047 Uiso 1 1 calc R U . . .
F5 F 0.1527(14) 0.0998(4) -0.0330(4) 0.102(4) Uani 0.76(3) 1 d . . P A 1
C5 C -0.0662(5) 0.2933(3) -0.0376(3) 0.0541(10) Uani 1 1 d . U . . .
C6 C 0.0197(4) 0.1865(2) 0.2459(3) 0.0468(11) Uani 1 1 d . . . . .
H6A H 0.0616 0.1985 0.2885 0.070 Uiso 1 1 calc R U . . .
H6B H -0.0068 0.1448 0.2499 0.070 Uiso 1 1 calc R U . . .
H6C H -0.0478 0.2128 0.2376 0.070 Uiso 1 1 calc R U . . .
F4 F 0.0973(5) 0.04134(19) 0.0553(3) 0.1164(19) Uani 1 1 d D . . . .
C35 C 0.5679(5) 0.0878(2) -0.0163(2) 0.0493(11) Uani 1 1 d . . . . .
H35A H 0.5601 0.0439 -0.0164 0.074 Uiso 1 1 calc R U . . .
H35B H 0.6123 0.1004 -0.0556 0.074 Uiso 1 1 calc R U . . .
H35C H 0.4903 0.1062 -0.0193 0.074 Uiso 1 1 calc R U . . .
C15 C 0.5934(5) 0.4234(3) 0.0655(3) 0.0554(12) Uani 1 1 d . U . . .
F2 F -0.0978(9) 0.3299(8) -0.0934(5) 0.096(4) Uani 0.59(2) 1 d . . P B 1
F1 F -0.1622(3) 0.3024(3) -0.0059(3) 0.1144(18) Uani 1 1 d . U . . .
C13 C 0.4942(4) 0.4010(2) 0.1780(2) 0.0506(12) Uani 1 1 d . . . . .
H13 H 0.5408 0.4327 0.1968 0.061 Uiso 1 1 calc R U . . .
C36 C 0.7594(4) 0.0834(2) 0.0532(3) 0.0547(12) Uani 1 1 d . . . . .
H36A H 0.7950 0.0894 0.0992 0.082 Uiso 1 1 calc R U . . .
H36B H 0.8050 0.1047 0.0195 0.082 Uiso 1 1 calc R U . . .
H36C H 0.7582 0.0403 0.0424 0.082 Uiso 1 1 calc R U . . .
F3 F -0.0637(6) 0.2339(2) -0.0415(4) 0.160(3) Uani 1 1 d D U . . .
C11 C 0.4156(7) 0.3891(3) 0.2996(3) 0.077(2) Uani 1 1 d . . . . .
H11A H 0.3348 0.3917 0.3138 0.116 Uiso 1 1 calc R U . . .
H11B H 0.4538 0.4282 0.3059 0.116 Uiso 1 1 calc R U . . .
H11C H 0.4575 0.3588 0.3276 0.116 Uiso 1 1 calc R U . . .
C27 C 0.1295(6) 0.6111(3) -0.2874(3) 0.0712(14) Uani 1 1 d . U . . .
C26 C 0.0560(9) 0.5883(4) -0.2333(5) 0.119(3) Uani 1 1 d . U . . .
O10 O 0.3062(5) 0.5732(2) -0.3283(4) 0.070(2) Uani 0.767(14) 1 d . U P C 1
O9 O 0.0352(11) 0.4729(9) -0.1869(7) 0.070(5) Uani 0.48(3) 1 d . U P D 1
C28 C 0.0726(9) 0.6232(6) -0.3543(4) 0.139(4) Uani 1 1 d . U . . .
H28A H 0.1317 0.6265 -0.3889 0.209 Uiso 1 1 calc R U . . .
H28B H 0.0286 0.6609 -0.3523 0.209 Uiso 1 1 calc R U . . .
H28C H 0.0191 0.5901 -0.3665 0.209 Uiso 1 1 calc R U . . .
C29 C 0.2039(12) 0.6739(5) -0.2879(7) 0.152(4) Uani 1 1 d . U . . .
H29A H 0.2469 0.6787 -0.2438 0.228 Uiso 1 1 calc DR U . . .
H29B H 0.1504 0.7078 -0.2952 0.228 Uiso 1 1 calc R U . . .
H29C H 0.2590 0.6726 -0.3249 0.228 Uiso 1 1 calc R U . . .
C30 C -0.0640(9) 0.5923(6) -0.2180(9) 0.179(6) Uani 1 1 d . U . . .
H30A H -0.1113 0.5718 -0.2539 0.268 Uiso 1 1 calc R U . . .
H30B H -0.0871 0.6347 -0.2159 0.268 Uiso 1 1 calc R U . . .
H30C H -0.0763 0.5731 -0.1737 0.268 Uiso 1 1 calc R U . . .
C31 C 0.1082(16) 0.6365(7) -0.1697(9) 0.203(6) Uani 1 1 d . U . . .
H31A H 0.0573 0.6347 -0.1306 0.305 Uiso 1 1 calc R U . . .
H31B H 0.1097 0.6776 -0.1875 0.305 Uiso 1 1 calc R U . . .
H31C H 0.1874 0.6244 -0.1547 0.305 Uiso 1 1 calc DR U . . .
O9A O 0.0809(17) 0.5033(8) -0.1624(8) 0.084(5) Uani 0.52(3) 1 d . U P D 2
O10A O 0.222(4) 0.5416(15) -0.3698(14) 0.137(16) Uani 0.233(14) 1 d . . P C 2
F2A F -0.0608(14) 0.2958(7) -0.1023(5) 0.082(4) Uani 0.41(2) 1 d D U P B 2
F5A F 0.099(3) 0.0943(10) -0.0165(10) 0.078(7) Uani 0.24(3) 1 d D U 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
Gd1 O6 2.354(2) . ?
Gd1 O1 2.369(3) . ?
Gd1 O2 2.372(3) . ?
Gd1 O3 2.376(3) . ?
Gd1 O4 2.376(3) . ?
Gd1 O5 2.380(3) . ?
Gd1 O7 2.406(3) . ?
Gd1 N1 2.524(3) . ?
N1 C16 1.316(5) . ?
N1 C17 1.385(5) . ?
O2 C4 1.257(5) . ?
O7 N5 1.293(4) . ?
N5 C32 1.330(5) . ?
N5 C33 1.504(4) . ?
O4 C9 1.266(5) . ?
O1 C2 1.260(5) . ?
O5 C14 1.258(5) . ?
C18 C17 1.356(5) . ?
C18 N2 1.379(5) . ?
C18 H18 0.9300 . ?
N2 C16 1.354(4) . ?
N2 C19 1.431(4) . ?
C37 C33 1.516(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C19 C20 1.383(5) . ?
C19 C24 1.386(5) . ?
C14 C13 1.375(6) . ?
C14 C15 1.531(6) . ?
O6 C12 1.252(5) . ?
O8 N6 1.271(4) . ?
C16 H16 0.9300 . ?
N6 C32 1.350(5) . ?
N6 C34 1.502(5) . ?
C32 C23 1.471(5) . ?
C23 C22 1.395(5) . ?
C23 C24 1.396(5) 4_566 ?
C17 H17 0.9300 . ?
O3 C7 1.250(5) . ?
C9 C8 1.385(6) . ?
C9 C10 1.526(6) . ?
F7 C15 1.311(7) . ?
C24 C23 1.396(5) 4_565 ?
C24 H24 0.9300 . ?
C20 C21 1.404(5) . ?
C20 H20 0.9300 . ?
C22 C21 1.396(5) 4_566 ?
C22 H22 0.9300 . ?
C4 C3 1.375(6) . ?
C4 C5 1.521(6) . ?
C21 C22 1.396(5) 4_565 ?
C21 C25 1.464(5) . ?
C7 C8 1.414(6) . ?
C7 C6 1.512(6) . ?
C1 C2 1.514(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
N3 O9A 1.190(9) . ?
N3 C25 1.335(6) . ?
N3 C26 1.504(8) . ?
N3 O9 1.539(18) . ?
C25 N4 1.307(6) . ?
C33 C38 1.532(5) . ?
C33 C34 1.558(5) . ?
C12 C13 1.410(6) . ?
C12 C11 1.523(6) . ?
C8 H8 0.9300 . ?
F6 C10 1.289(6) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
F8 C15 1.318(6) . ?
F9 C15 1.306(7) . ?
C34 C35 1.514(6) . ?
C34 C36 1.523(6) . ?
N4 O10 1.214(7) . ?
N4 C27 1.483(6) . ?
N4 O10A 1.53(3) . ?
C2 C3 1.407(6) . ?
C10 F5A 1.24(2) . ?
C10 F4 1.318(6) . ?
C10 F5 1.319(9) . ?
C3 H3 0.9300 . ?
C5 F2A 1.242(11) . ?
C5 F1 1.274(7) . ?
C5 F3 1.296(7) . ?
C5 F2 1.368(11) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C13 H13 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C27 C28 1.429(9) . ?
C27 C26 1.438(11) . ?
C27 C29 1.602(13) . ?
C26 C30 1.395(13) . ?
C26 C31 1.693(18) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Gd1 O1 78.90(9) . . ?
O6 Gd1 O2 126.22(9) . . ?
O1 Gd1 O2 70.74(9) . . ?
O6 Gd1 O3 73.78(9) . . ?
O1 Gd1 O3 108.28(10) . . ?
O2 Gd1 O3 75.13(9) . . ?
O6 Gd1 O4 132.11(9) . . ?
O1 Gd1 O4 144.73(10) . . ?
O2 Gd1 O4 75.95(9) . . ?
O3 Gd1 O4 73.09(9) . . ?
O6 Gd1 O5 74.06(9) . . ?
O1 Gd1 O5 70.02(10) . . ?
O2 Gd1 O5 129.87(9) . . ?
O3 Gd1 O5 147.44(9) . . ?
O4 Gd1 O5 127.88(9) . . ?
O6 Gd1 O7 76.58(9) . . ?
O1 Gd1 O7 139.30(9) . . ?
O2 Gd1 O7 149.15(9) . . ?
O3 Gd1 O7 95.41(9) . . ?
O4 Gd1 O7 73.21(9) . . ?
O5 Gd1 O7 72.25(9) . . ?
O6 Gd1 N1 146.10(9) . . ?
O1 Gd1 N1 84.79(9) . . ?
O2 Gd1 N1 74.07(10) . . ?
O3 Gd1 N1 139.99(10) . . ?
O4 Gd1 N1 75.13(9) . . ?
O5 Gd1 N1 72.48(9) . . ?
O7 Gd1 N1 98.07(9) . . ?
C16 N1 C17 105.3(3) . . ?
C16 N1 Gd1 123.9(2) . . ?
C17 N1 Gd1 129.4(2) . . ?
C4 O2 Gd1 130.1(3) . . ?
N5 O7 Gd1 136.4(2) . . ?
O7 N5 C32 125.9(3) . . ?
O7 N5 C33 120.5(3) . . ?
C32 N5 C33 112.8(3) . . ?
C9 O4 Gd1 130.8(3) . . ?
C2 O1 Gd1 134.5(3) . . ?
C14 O5 Gd1 131.4(2) . . ?
C17 C18 N2 105.6(3) . . ?
C17 C18 H18 127.2 . . ?
N2 C18 H18 127.2 . . ?
C16 N2 C18 107.3(3) . . ?
C16 N2 C19 126.3(3) . . ?
C18 N2 C19 126.3(3) . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C20 C19 C24 122.0(3) . . ?
C20 C19 N2 119.3(3) . . ?
C24 C19 N2 118.7(3) . . ?
O5 C14 C13 128.7(4) . . ?
O5 C14 C15 111.9(4) . . ?
C13 C14 C15 119.4(4) . . ?
C12 O6 Gd1 135.5(3) . . ?
N1 C16 N2 111.5(3) . . ?
N1 C16 H16 124.2 . . ?
N2 C16 H16 124.2 . . ?
O8 N6 C32 126.0(3) . . ?
O8 N6 C34 121.9(3) . . ?
C32 N6 C34 111.8(3) . . ?
N5 C32 N6 109.0(3) . . ?
N5 C32 C23 125.3(3) . . ?
N6 C32 C23 125.6(3) . . ?
C22 C23 C24 120.8(3) . 4_566 ?
C22 C23 C32 119.9(3) . . ?
C24 C23 C32 119.2(3) 4_566 . ?
C18 C17 N1 110.3(3) . . ?
C18 C17 H17 124.9 . . ?
N1 C17 H17 124.9 . . ?
C7 O3 Gd1 135.3(3) . . ?
O4 C9 C8 129.1(4) . . ?
O4 C9 C10 113.0(4) . . ?
C8 C9 C10 117.9(4) . . ?
C19 C24 C23 118.6(3) . 4_565 ?
C19 C24 H24 120.7 . . ?
C23 C24 H24 120.7 4_565 . ?
C19 C20 C21 118.8(3) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C23 C22 C21 119.5(3) . 4_566 ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 4_566 . ?
O2 C4 C3 129.0(4) . . ?
O2 C4 C5 114.4(4) . . ?
C3 C4 C5 116.5(4) . . ?
C22 C21 C20 120.2(3) 4_565 . ?
C22 C21 C25 118.9(3) 4_565 . ?
C20 C21 C25 120.9(3) . . ?
O3 C7 C8 124.2(4) . . ?
O3 C7 C6 118.1(4) . . ?
C8 C7 C6 117.7(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O9A N3 C25 128.1(7) . . ?
O9A N3 C26 117.2(7) . . ?
C25 N3 C26 111.2(5) . . ?
C25 N3 O9 120.7(7) . . ?
C26 N3 O9 123.4(6) . . ?
N4 C25 N3 108.1(4) . . ?
N4 C25 C21 126.2(4) . . ?
N3 C25 C21 125.7(4) . . ?
N5 C33 C37 110.4(3) . . ?
N5 C33 C38 104.9(3) . . ?
C37 C33 C38 111.2(3) . . ?
N5 C33 C34 100.3(3) . . ?
C37 C33 C34 115.3(3) . . ?
C38 C33 C34 113.7(3) . . ?
O6 C12 C13 124.5(4) . . ?
O6 C12 C11 116.0(4) . . ?
C13 C12 C11 119.5(4) . . ?
C9 C8 C7 123.3(4) . . ?
C9 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N6 C34 C35 106.6(3) . . ?
N6 C34 C36 109.0(4) . . ?
C35 C34 C36 109.8(4) . . ?
N6 C34 C33 101.1(3) . . ?
C35 C34 C33 114.5(4) . . ?
C36 C34 C33 115.1(3) . . ?
O10 N4 C25 127.8(5) . . ?
O10 N4 C27 118.1(5) . . ?
C25 N4 C27 113.6(5) . . ?
C25 N4 O10A 110.2(14) . . ?
C27 N4 O10A 108.4(11) . . ?
O1 C2 C3 123.6(4) . . ?
O1 C2 C1 117.0(4) . . ?
C3 C2 C1 119.3(4) . . ?
F5A C10 F6 126.6(15) . . ?
F5A C10 F4 89.2(10) . . ?
F6 C10 F4 105.4(5) . . ?
F6 C10 F5 99.6(8) . . ?
F4 C10 F5 114.9(7) . . ?
F5A C10 C9 109.5(13) . . ?
F6 C10 C9 110.5(4) . . ?
F4 C10 C9 113.6(4) . . ?
F5 C10 C9 111.7(5) . . ?
C4 C3 C2 121.4(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
F2A C5 F1 122.9(9) . . ?
F2A C5 F3 89.1(7) . . ?
F1 C5 F3 101.7(6) . . ?
F1 C5 F2 94.8(7) . . ?
F3 C5 F2 122.8(8) . . ?
F2A C5 C4 115.4(7) . . ?
F1 C5 C4 111.3(4) . . ?
F3 C5 C4 112.6(5) . . ?
F2 C5 C4 111.1(6) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
F9 C15 F7 104.6(5) . . ?
F9 C15 F8 107.6(5) . . ?
F7 C15 F8 108.5(5) . . ?
F9 C15 C14 110.5(5) . . ?
F7 C15 C14 111.3(4) . . ?
F8 C15 C14 113.9(4) . . ?
C14 C13 C12 124.5(4) . . ?
C14 C13 H13 117.7 . . ?
C12 C13 H13 117.7 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C28 C27 C26 117.2(8) . . ?
C28 C27 N4 110.4(6) . . ?
C26 C27 N4 103.2(5) . . ?
C28 C27 C29 93.1(8) . . ?
C26 C27 C29 127.9(8) . . ?
N4 C27 C29 104.2(7) . . ?
C30 C26 C27 135.9(9) . . ?
C30 C26 N3 112.3(9) . . ?
C27 C26 N3 103.9(5) . . ?
C30 C26 C31 96.9(10) . . ?
C27 C26 C31 96.4(10) . . ?
N3 C26 C31 106.1(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

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 O7 N5 C32 -87.7(4) . . . . ?
Gd1 O7 N5 C33 103.5(3) . . . . ?
C17 C18 N2 C16 1.0(4) . . . . ?
C17 C18 N2 C19 -177.3(3) . . . . ?
C16 N2 C19 C20 -51.2(5) . . . . ?
C18 N2 C19 C20 126.9(4) . . . . ?
C16 N2 C19 C24 129.3(4) . . . . ?
C18 N2 C19 C24 -52.6(5) . . . . ?
Gd1 O5 C14 C13 10.0(7) . . . . ?
Gd1 O5 C14 C15 -170.2(3) . . . . ?
C17 N1 C16 N2 -0.4(4) . . . . ?
Gd1 N1 C16 N2 -167.9(2) . . . . ?
C18 N2 C16 N1 -0.4(4) . . . . ?
C19 N2 C16 N1 178.0(3) . . . . ?
O7 N5 C32 N6 -178.2(3) . . . . ?
C33 N5 C32 N6 -8.7(4) . . . . ?
O7 N5 C32 C23 -1.1(6) . . . . ?
C33 N5 C32 C23 168.4(3) . . . . ?
O8 N6 C32 N5 179.3(4) . . . . ?
C34 N6 C32 N5 -7.0(4) . . . . ?
O8 N6 C32 C23 2.2(6) . . . . ?
C34 N6 C32 C23 175.9(3) . . . . ?
N5 C32 C23 C22 147.3(4) . . . . ?
N6 C32 C23 C22 -36.1(5) . . . . ?
N5 C32 C23 C24 -34.2(5) . . . 4_566 ?
N6 C32 C23 C24 142.5(4) . . . 4_566 ?
N2 C18 C17 N1 -1.3(5) . . . . ?
C16 N1 C17 C18 1.1(5) . . . . ?
Gd1 N1 C17 C18 167.6(3) . . . . ?
Gd1 O4 C9 C8 -15.8(6) . . . . ?
Gd1 O4 C9 C10 165.3(3) . . . . ?
C20 C19 C24 C23 3.0(5) . . . 4_565 ?
N2 C19 C24 C23 -177.5(3) . . . 4_565 ?
C24 C19 C20 C21 -0.9(5) . . . . ?
N2 C19 C20 C21 179.6(3) . . . . ?
C24 C23 C22 C21 0.6(5) 4_566 . . 4_566 ?
C32 C23 C22 C21 179.2(3) . . . 4_566 ?
Gd1 O2 C4 C3 -23.5(6) . . . . ?
Gd1 O2 C4 C5 159.0(3) . . . . ?
C19 C20 C21 C22 -2.1(5) . . . 4_565 ?
C19 C20 C21 C25 175.1(4) . . . . ?
Gd1 O3 C7 C8 13.9(6) . . . . ?
Gd1 O3 C7 C6 -166.9(3) . . . . ?
O9A N3 C25 N4 -159.6(18) . . . . ?
C26 N3 C25 N4 -1.7(9) . . . . ?
O9 N3 C25 N4 154.7(9) . . . . ?
O9A N3 C25 C21 23(2) . . . . ?
C26 N3 C25 C21 -178.8(6) . . . . ?
O9 N3 C25 C21 -22.4(11) . . . . ?
C22 C21 C25 N4 -14.5(7) 4_565 . . . ?
C20 C21 C25 N4 168.2(4) . . . . ?
C22 C21 C25 N3 162.1(5) 4_565 . . . ?
C20 C21 C25 N3 -15.1(7) . . . . ?
O7 N5 C33 C37 -48.4(4) . . . . ?
C32 N5 C33 C37 141.4(3) . . . . ?
O7 N5 C33 C38 71.5(4) . . . . ?
C32 N5 C33 C38 -98.7(4) . . . . ?
O7 N5 C33 C34 -170.4(3) . . . . ?
C32 N5 C33 C34 19.4(4) . . . . ?
Gd1 O6 C12 C13 -6.9(8) . . . . ?
Gd1 O6 C12 C11 173.2(4) . . . . ?
O4 C9 C8 C7 -1.8(7) . . . . ?
C10 C9 C8 C7 177.0(4) . . . . ?
O3 C7 C8 C9 3.3(6) . . . . ?
C6 C7 C8 C9 -175.9(4) . . . . ?
O8 N6 C34 C35 72.5(5) . . . . ?
C32 N6 C34 C35 -101.5(4) . . . . ?
O8 N6 C34 C36 -45.9(5) . . . . ?
C32 N6 C34 C36 140.1(4) . . . . ?
O8 N6 C34 C33 -167.5(3) . . . . ?
C32 N6 C34 C33 18.5(4) . . . . ?
N5 C33 C34 N6 -20.8(3) . . . . ?
C37 C33 C34 N6 -139.3(3) . . . . ?
C38 C33 C34 N6 90.6(3) . . . . ?
N5 C33 C34 C35 93.3(4) . . . . ?
C37 C33 C34 C35 -25.2(5) . . . . ?
C38 C33 C34 C35 -155.3(3) . . . . ?
N5 C33 C34 C36 -138.1(4) . . . . ?
C37 C33 C34 C36 103.5(4) . . . . ?
C38 C33 C34 C36 -26.6(5) . . . . ?
N3 C25 N4 O10 170.8(7) . . . . ?
C21 C25 N4 O10 -12.1(9) . . . . ?
N3 C25 N4 C27 -0.7(7) . . . . ?
C21 C25 N4 C27 176.5(4) . . . . ?
N3 C25 N4 O10A -122.5(16) . . . . ?
C21 C25 N4 O10A 54.6(17) . . . . ?
Gd1 O1 C2 C3 19.9(6) . . . . ?
Gd1 O1 C2 C1 -162.2(3) . . . . ?
O4 C9 C10 F5A -89.0(13) . . . . ?
C8 C9 C10 F5A 92.0(13) . . . . ?
O4 C9 C10 F6 54.8(5) . . . . ?
C8 C9 C10 F6 -124.2(5) . . . . ?
O4 C9 C10 F4 173.0(4) . . . . ?
C8 C9 C10 F4 -6.0(6) . . . . ?
O4 C9 C10 F5 -55.1(9) . . . . ?
C8 C9 C10 F5 125.9(9) . . . . ?
O2 C4 C3 C2 -6.0(7) . . . . ?
C5 C4 C3 C2 171.5(4) . . . . ?
O1 C2 C3 C4 8.4(6) . . . . ?
C1 C2 C3 C4 -169.4(4) . . . . ?
O2 C4 C5 F2A -122.8(11) . . . . ?
C3 C4 C5 F2A 59.3(11) . . . . ?
O2 C4 C5 F1 90.9(6) . . . . ?
C3 C4 C5 F1 -86.9(6) . . . . ?
O2 C4 C5 F3 -22.5(7) . . . . ?
C3 C4 C5 F3 159.6(6) . . . . ?
O2 C4 C5 F2 -164.8(8) . . . . ?
C3 C4 C5 F2 17.3(9) . . . . ?
O5 C14 C15 F9 -67.3(6) . . . . ?
C13 C14 C15 F9 112.5(6) . . . . ?
O5 C14 C15 F7 48.4(6) . . . . ?
C13 C14 C15 F7 -131.8(5) . . . . ?
O5 C14 C15 F8 171.4(5) . . . . ?
C13 C14 C15 F8 -8.8(8) . . . . ?
O5 C14 C13 C12 0.1(9) . . . . ?
C15 C14 C13 C12 -179.7(5) . . . . ?
O6 C12 C13 C14 -2.0(9) . . . . ?
C11 C12 C13 C14 177.9(6) . . . . ?
O10 N4 C27 C28 64.4(10) . . . . ?
C25 N4 C27 C28 -123.3(7) . . . . ?
O10A N4 C27 C28 -0.5(19) . . . . ?
O10 N4 C27 C26 -169.6(8) . . . . ?
C25 N4 C27 C26 2.7(8) . . . . ?
O10A N4 C27 C26 125.6(18) . . . . ?
O10 N4 C27 C29 -34.4(8) . . . . ?
C25 N4 C27 C29 137.9(7) . . . . ?
O10A N4 C27 C29 -99.3(18) . . . . ?
C28 C27 C26 C30 -26.6(19) . . . . ?
N4 C27 C26 C30 -148.2(14) . . . . ?
C29 C27 C26 C30 91.8(19) . . . . ?
C28 C27 C26 N3 118.3(9) . . . . ?
N4 C27 C26 N3 -3.3(9) . . . . ?
C29 C27 C26 N3 -123.3(9) . . . . ?
C28 C27 C26 C31 -133.4(9) . . . . ?
N4 C27 C26 C31 105.0(7) . . . . ?
C29 C27 C26 C31 -15.0(11) . . . . ?
O9A N3 C26 C30 -42(2) . . . . ?
C25 N3 C26 C30 157.6(10) . . . . ?
O9 N3 C26 C30 2.0(16) . . . . ?
O9A N3 C26 C27 163.9(17) . . . . ?
C25 N3 C26 C27 3.3(10) . . . . ?
O9 N3 C26 C27 -152.3(11) . . . . ?
O9A N3 C26 C31 62.9(19) . . . . ?
C25 N3 C26 C31 -97.6(9) . . . . ?
O9 N3 C26 C31 106.7(13) . . . . ?

_refine_diff_density_max         1.962
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.115



####################################################################### 
# 
# 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_complex4
_database_code_depnum_ccdc_archive 'CCDC 1542725'
_audit_update_record             
;
2017-07-21 deposited with the CCDC.
2017-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H44 Cl2 F9 N6 Nd O10'
_chemical_formula_sum            'C39 H44 Cl2 F9 N6 Nd O10'
_chemical_formula_weight         1142.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1940 3.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.256(3)
_cell_length_b                   21.853(4)
_cell_length_c                   19.166(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.882(5)
_cell_angle_gamma                90
_cell_volume                     4711.9(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    12397
_cell_measurement_theta_min      3.3
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_F_000             2300
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    1.311
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_process_details   CrystalClear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46198
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.321
_diffrn_reflns_theta_max         27.575
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             10725
_reflns_number_gt                8553
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
DFIX 2.312 0.01 H20 O9 H22 O10
DFIX 1.58 0.01 C31 C26
DFIX 1.83 0.001 F3B F2
DFIX 1.3 0.001 C25 N3
DFIX 1.8 0.001 F4 F5
DFIX 1.3 0.01 N4 O10
DFIX 1.32 0.001 O10 N4
DFIX 1.38 0.001 C5 F3A
DFIX 1.4 0.01 C10 C9 C10 F4 C10 F6 C10 F5 C10 F4A
DFIX 1.4 0.01 F4 C10
DFIX 1.4 0.01 C10 F5
DFIX 1.4 0.01 F3B C5
DFIX 1.4 0.01 F3A C5
DFIX 1.4 0.01 C5 F1
DFIX 1.4 0.01 C5 F2
DFIX 1.4 0.01 F5 C10
DFIX 1.41 0.01 C10 F6
DFIX 1.42 0.01 C10 F4A
DFIX 1.42 0.01 F9 C15
DFIX 1.43 0.01 C15 F7
DFIX 2 0.01 H28f H31b
DFIX 2 0.01 H28d H31b
DFIX 2 0.01 H28d H31a
DFIX 1.4 0.01 F1 C5
DFIX 1.9 0.01 F1 F3A
DELU N4 O10
DELU F4 C10
ISOR 0.01 0.01 C27A
ISOR 0.01 0.01 C29 C28A
ISOR 0.001 0.001 N3
ISOR 0.001 0.001 F3B
ISOR 0.001 0.001 F3A
ISOR 0.001 0.001 N3A
ISOR 0.001 0.001 O9
ISOR 0.01 0.01 F8A F4
ISOR 0.01 0.01 F8
ISOR 0.01 0.01 C28B C27B
ISOR 0.01 0.01 C31
ISOR 0.01 0.01 F1
ISOR 0.01 0.01 F1A
 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.
;

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10725
_refine_ls_number_parameters     657
_refine_ls_number_restraints     128
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1552
_refine_ls_wR_factor_gt          0.1406
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.71523(2) 0.21633(2) 0.40132(2) 0.02428(9) Uani 1 1 d . . . . .
N5 N 0.4831(3) 0.32389(16) 0.38591(18) 0.0268(7) Uani 1 1 d . . . . .
O8 O 0.4287(4) 0.47711(16) 0.3771(2) 0.0481(9) Uani 1 1 d . . . . .
O3 O 0.8372(3) 0.26456(15) 0.31515(16) 0.0333(7) Uani 1 1 d . . . . .
C26 C 0.8672(8) 0.6116(3) 0.2881(3) 0.073(2) Uani 1 1 d D . . . .
C18 C 0.7141(4) 0.2597(2) 0.1485(2) 0.0333(10) Uani 1 1 d . . . . .
H18 H 0.7284 0.2385 0.1900 0.040 Uiso 1 1 calc R U . . .
O10 O 0.6914(6) 0.5756(3) 0.3326(5) 0.142(3) Uani 1 1 d D U . . .
O1 O 0.7802(3) 0.11182(14) 0.42166(18) 0.0371(7) Uani 1 1 d . . . . .
O7 O 0.5334(3) 0.27362(13) 0.36774(17) 0.0308(7) Uani 1 1 d . . . . .
C16 C 0.6702(4) 0.3318(2) 0.0720(2) 0.0280(9) Uani 1 1 d . . . . .
H16 H 0.6492 0.3697 0.0533 0.034 Uiso 1 1 calc R U . . .
N6 N 0.4328(3) 0.42069(16) 0.3900(2) 0.0301(8) Uani 1 1 d . . . . .
O2 O 0.9134(3) 0.21476(14) 0.45409(18) 0.0353(7) Uani 1 1 d . . . . .
N2 N 0.6850(3) 0.32028(16) 0.14130(18) 0.0271(7) Uani 1 1 d . . . . .
N1 N 0.6892(3) 0.28224(16) 0.03441(19) 0.0287(8) Uani 1 1 d . . . . .
O4 O 0.7477(3) 0.32223(14) 0.43531(16) 0.0346(7) Uani 1 1 d . . . . .
C11 C 0.5781(8) 0.1118(4) 0.1965(3) 0.088(3) Uani 1 1 d . . . . .
H11A H 0.5405 0.1439 0.1697 0.132 Uiso 1 1 calc R U . . .
H11B H 0.5347 0.0744 0.1894 0.132 Uiso 1 1 calc R U . . .
H11C H 0.6582 0.1065 0.1817 0.132 Uiso 1 1 calc R U . . .
C34 C 0.3776(4) 0.3228(2) 0.4320(2) 0.0301(9) Uani 1 1 d . . . . .
O9 O 0.9425(6) 0.4930(3) 0.1749(4) 0.110(2) Uani 1 1 d D U . . .
C30 C 0.7968(16) 0.6741(6) 0.2900(9) 0.194(9) Uani 1 1 d . . . . .
H30A H 0.7375 0.6719 0.3248 0.291 Uiso 1 1 calc R U . . .
H30B H 0.7592 0.6816 0.2452 0.291 Uiso 1 1 calc R U . . .
H30C H 0.8510 0.7068 0.3013 0.291 Uiso 1 1 calc R U . . .
C36 C 0.4033(5) 0.2821(2) 0.4946(3) 0.0380(11) Uani 1 1 d . . . . .
H36A H 0.4098 0.2404 0.4795 0.057 Uiso 1 1 calc R U . . .
H36B H 0.3399 0.2856 0.5266 0.057 Uiso 1 1 calc R U . . .
H36C H 0.4767 0.2945 0.5174 0.057 Uiso 1 1 calc R U . . .
C31 C 0.9284(9) 0.6182(6) 0.3597(4) 0.124(4) Uani 1 1 d D U . . .
H31A H 1.0013 0.6405 0.3555 0.185 Uiso 1 1 calc DR U . . .
H31B H 0.9452 0.5783 0.3787 0.185 Uiso 1 1 calc DR U . . .
H31C H 0.8772 0.6399 0.3903 0.185 Uiso 1 1 calc R U . . .
C19 C 0.6738(4) 0.36365(18) 0.1964(2) 0.0266(8) Uani 1 1 d . . . . .
C28A C 0.8902(13) 0.6362(5) 0.1646(6) 0.055(3) Uani 0.5 1 d . U P A 1
H28A H 0.8066 0.6447 0.1656 0.082 Uiso 0.5 1 calc R U P A 1
H28B H 0.9070 0.6141 0.1228 0.082 Uiso 0.5 1 calc R U P A 1
H28C H 0.9337 0.6740 0.1655 0.082 Uiso 0.5 1 calc R U P A 1
O6 O 0.5466(3) 0.15178(14) 0.42480(16) 0.0324(7) Uani 1 1 d . . . . .
O5 O 0.6515(3) 0.17003(14) 0.29263(15) 0.0320(7) Uani 1 1 d . . . . .
C24 C 0.6002(4) 0.34950(19) 0.2510(2) 0.0275(8) Uani 1 1 d . . . . .
H24 H 0.5612 0.3120 0.2523 0.033 Uiso 1 1 calc R U . . .
C1 C 0.8368(5) 0.0172(3) 0.4718(4) 0.0551(15) Uani 1 1 d . . . . .
H1A H 0.7548 0.0055 0.4668 0.083 Uiso 1 1 calc R U . . .
H1B H 0.8682 0.0040 0.5166 0.083 Uiso 1 1 calc R U . . .
H1C H 0.8810 -0.0017 0.4356 0.083 Uiso 1 1 calc R U . . .
C32 C 0.5034(4) 0.37954(19) 0.3590(2) 0.0279(8) Uani 1 1 d . . . . .
C20 C 0.7367(4) 0.41798(19) 0.1950(2) 0.0288(9) Uani 1 1 d . . . . .
H20 H 0.7865 0.4263 0.1584 0.035 Uiso 1 1 calc DR U . . .
C9 C 0.8253(4) 0.3604(2) 0.4186(3) 0.0363(10) Uani 1 1 d D . . . .
C4 C 0.9610(4) 0.1774(2) 0.4967(2) 0.0377(10) Uani 1 1 d . . . . .
C23 C 0.5861(4) 0.39242(18) 0.3037(2) 0.0256(8) Uani 1 1 d . . . . .
N4 N 0.7814(5) 0.5620(2) 0.2931(2) 0.0596(14) Uani 1 1 d D U . . .
C12 C 0.5798(5) 0.1287(3) 0.2740(3) 0.0445(12) Uani 1 1 d . . . . .
C14 C 0.4921(4) 0.1122(2) 0.3887(3) 0.0372(10) Uani 1 1 d . . . . .
C22 C 0.6468(4) 0.44767(18) 0.3027(2) 0.0266(8) Uani 1 1 d . . . . .
H22 H 0.6357 0.4764 0.3377 0.032 Uiso 1 1 calc DR U . . .
C33 C 0.3662(4) 0.3920(2) 0.4485(2) 0.0330(9) Uani 1 1 d . . . . .
C17 C 0.7180(5) 0.2369(2) 0.0824(2) 0.0343(10) Uani 1 1 d . . . . .
H17 H 0.7373 0.1968 0.0713 0.041 Uiso 1 1 calc R U . . .
C21 C 0.7249(4) 0.4602(2) 0.2489(2) 0.0286(9) Uani 1 1 d . . . . .
F9 F 0.4541(5) 0.0572(2) 0.4911(3) 0.1040(18) Uani 1 1 d D . . . .
C15 C 0.4050(6) 0.0759(3) 0.4299(3) 0.0593(17) Uani 1 1 d D . . . .
C25 C 0.7951(4) 0.5167(2) 0.2526(2) 0.0413(12) Uani 1 1 d D . . . .
F1 F 1.0880(9) 0.1768(5) 0.6009(4) 0.111(3) Uani 0.80(3) 1 d D U P B 1
F4 F 0.9189(17) 0.4048(10) 0.5160(10) 0.078(8) Uani 0.18(2) 1 d D U P C 1
C10 C 0.8321(4) 0.4145(2) 0.4639(2) 0.0469(13) Uani 1 1 d D U . . .
F8 F 0.381(2) 0.0176(10) 0.4074(8) 0.070(5) Uani 0.49(5) 1 d . U P D 1
C7 C 0.9020(4) 0.3114(2) 0.3135(3) 0.0360(10) Uani 1 1 d . . . . .
F6 F 0.7263(4) 0.4428(2) 0.4672(2) 0.0828(13) Uani 1 1 d D . . . .
C2 C 0.8471(4) 0.0856(2) 0.4664(3) 0.0377(11) Uani 1 1 d . . . . .
F7 F 0.3154(5) 0.1126(3) 0.4511(3) 0.114(2) Uani 1 1 d D . . . .
N3 N 0.8790(7) 0.5352(4) 0.2126(4) 0.044(2) Uani 0.68(2) 1 d D U P A 1
C38 C 0.4305(6) 0.4126(3) 0.5155(3) 0.0497(14) Uani 1 1 d . . . . .
H38A H 0.5080 0.3943 0.5186 0.075 Uiso 1 1 calc R U . . .
H38B H 0.3857 0.4002 0.5549 0.075 Uiso 1 1 calc R U . . .
H38C H 0.4382 0.4564 0.5154 0.075 Uiso 1 1 calc R U . . .
C3 C 0.9325(4) 0.1167(2) 0.5082(3) 0.0398(11) Uani 1 1 d . . . . .
H3 H 0.9709 0.0959 0.5448 0.048 Uiso 1 1 calc R U . . .
F5 F 0.9082(5) 0.4592(2) 0.4456(3) 0.115(2) Uani 1 1 d D . . . .
C35 C 0.2751(5) 0.2977(2) 0.3859(3) 0.0385(11) Uani 1 1 d . . . . .
H35A H 0.2653 0.3226 0.3448 0.058 Uiso 1 1 calc R U . . .
H35B H 0.2031 0.2983 0.4114 0.058 Uiso 1 1 calc R U . . .
H35C H 0.2926 0.2564 0.3725 0.058 Uiso 1 1 calc R U . . .
C5 C 1.0636(5) 0.2035(3) 0.5380(3) 0.0526(14) Uani 1 1 d D . . . .
C8 C 0.9024(4) 0.3589(2) 0.3631(3) 0.0391(11) Uani 1 1 d . . . . .
H8 H 0.9566 0.3906 0.3588 0.047 Uiso 1 1 calc R U . . .
F2 F 1.1629(4) 0.2010(3) 0.5049(3) 0.116(2) Uani 1 1 d D . . . .
C27A C 0.9263(9) 0.5988(4) 0.2266(5) 0.034(2) Uani 0.5 1 d . U P A 1
C13 C 0.5023(6) 0.0987(3) 0.3193(3) 0.0607(18) Uani 1 1 d . . . . .
H13 H 0.4549 0.0675 0.3008 0.073 Uiso 1 1 calc R U . . .
C37 C 0.2392(5) 0.4167(3) 0.4454(4) 0.0528(14) Uani 1 1 d . . . . .
H37A H 0.2408 0.4604 0.4505 0.079 Uiso 1 1 calc R U . . .
H37B H 0.1952 0.3990 0.4824 0.079 Uiso 1 1 calc R U . . .
H37C H 0.2018 0.4063 0.4012 0.079 Uiso 1 1 calc R U . . .
F3B F 1.0760(7) 0.2664(3) 0.5341(5) 0.071(3) Uani 0.493(14) 1 d D U P B 1
C29 C 1.0647(10) 0.5965(6) 0.2204(8) 0.142(4) Uani 1 1 d . U . . .
H29A H 1.0920 0.6344 0.2012 0.213 Uiso 0.5 1 calc R U P A 1
H29B H 1.0856 0.5633 0.1903 0.213 Uiso 0.5 1 calc R U P A 1
H29C H 1.1014 0.5904 0.2658 0.213 Uiso 0.5 1 calc R U P A 1
H29D H 1.0289 0.6194 0.1825 0.213 Uiso 0.5 1 calc R U P A 2
H29E H 1.1213 0.5681 0.2024 0.213 Uiso 0.5 1 calc R U P A 2
H29F H 1.1045 0.6240 0.2524 0.213 Uiso 0.5 1 calc R U P A 2
C6 C 0.9832(5) 0.3173(3) 0.2522(3) 0.0490(13) Uani 1 1 d . . . . .
H6A H 1.0499 0.2903 0.2588 0.073 Uiso 1 1 calc R U . . .
H6B H 1.0111 0.3587 0.2492 0.073 Uiso 1 1 calc R U . . .
H6C H 0.9402 0.3067 0.2099 0.073 Uiso 1 1 calc R U . . .
F3A F 1.0254(8) 0.2529(3) 0.5761(5) 0.081(4) Uani 0.507(14) 1 d D U P B 2
N3A N 0.9173(11) 0.5146(6) 0.2248(6) 0.021(4) Uani 0.32(2) 1 d . U P A 2
F4A F 0.8504(11) 0.4003(3) 0.5326(3) 0.092(4) Uani 0.82(2) 1 d D . P C 2
F8A F 0.3339(19) 0.0399(10) 0.3918(9) 0.068(5) Uani 0.51(5) 1 d . U P D 2
C27B C 0.9890(18) 0.5688(9) 0.2502(10) 0.086(5) Uani 0.5 1 d . U P A 2
C28B C 1.0709(16) 0.5379(8) 0.3059(11) 0.104(6) Uani 0.5 1 d . U P A 2
H28D H 1.1040 0.5685 0.3368 0.155 Uiso 0.5 1 calc DR U P A 2
H28E H 1.1339 0.5169 0.2834 0.155 Uiso 0.5 1 calc R U P A 2
H28F H 1.0257 0.5092 0.3321 0.155 Uiso 0.5 1 calc DR U P A 2
F1A F 1.113(2) 0.1589(11) 0.5792(15) 0.054(8) Uani 0.20(3) 1 d . U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O5 2.404(3) . ?
Nd1 O2 2.419(3) . ?
Nd1 O6 2.419(3) . ?
Nd1 O3 2.423(3) . ?
Nd1 O1 2.426(3) . ?
Nd1 O4 2.428(3) . ?
Nd1 O7 2.467(3) . ?
Nd1 N1 2.577(4) 4_566 ?
N5 O7 1.289(4) . ?
N5 C32 1.344(5) . ?
N5 C34 1.503(5) . ?
O8 N6 1.258(5) . ?
O3 C7 1.257(6) . ?
C26 C27A 1.400(12) . ?
C26 N4 1.457(7) . ?
C26 C31 1.523(8) . ?
C26 C30 1.580(17) . ?
C26 C27B 1.83(2) . ?
C18 C17 1.363(6) . ?
C18 N2 1.369(6) . ?
C18 H18 0.9300 . ?
O10 N4 1.3181(11) . ?
O1 C2 1.260(6) . ?
C16 N1 1.322(6) . ?
C16 N2 1.356(5) . ?
C16 H16 0.9300 . ?
N6 C32 1.350(5) . ?
N6 C33 1.505(6) . ?
O2 C4 1.262(6) . ?
N2 C19 1.427(5) . ?
N1 C17 1.383(6) . ?
N1 Nd1 2.577(4) 4_565 ?
O4 C9 1.258(6) . ?
C11 C12 1.532(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C34 C36 1.514(6) . ?
C34 C35 1.533(6) . ?
C34 C33 1.551(6) . ?
O9 N3A 1.112(12) . ?
O9 N3 1.386(11) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C19 C20 1.383(6) . ?
C19 C24 1.390(6) . ?
C28A C27A 1.488(15) . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
O6 C14 1.254(6) . ?
O5 C12 1.255(6) . ?
C24 C23 1.391(6) . ?
C24 H24 0.9300 . ?
C1 C2 1.503(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C32 C23 1.461(6) . ?
C20 C21 1.396(6) . ?
C20 H20 0.9300 . ?
C9 C8 1.394(8) . ?
C9 C10 1.469(6) . ?
C4 C3 1.384(8) . ?
C4 C5 1.491(7) . ?
C23 C22 1.388(6) . ?
N4 C25 1.271(7) . ?
C12 C13 1.412(8) . ?
C14 C13 1.371(7) . ?
C14 C15 1.506(7) . ?
C22 C21 1.404(6) . ?
C22 H22 0.9300 . ?
C33 C38 1.522(7) . ?
C33 C37 1.528(7) . ?
C17 H17 0.9300 . ?
C21 C25 1.466(6) . ?
F9 C15 1.344(6) . ?
C15 F8A 1.326(13) . ?
C15 F7 1.361(7) . ?
C15 F8 1.369(15) . ?
C25 N3 1.3002(11) . ?
C25 N3A 1.493(13) . ?
F1 C5 1.360(6) . ?
F4 C10 1.389(7) . ?
C10 F6 1.345(5) . ?
C10 F5 1.353(4) . ?
C10 F4A 1.361(5) . ?
C7 C8 1.408(7) . ?
C7 C6 1.517(7) . ?
C2 C3 1.407(8) . ?
N3 C27A 1.509(11) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C3 H3 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C5 F2 1.304(6) . ?
C5 F1A 1.36(2) . ?
C5 F3A 1.3794(10) . ?
C5 F3B 1.385(7) . ?
C8 H8 0.9300 . ?
C27A C29 1.568(15) . ?
C13 H13 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C29 C27B 1.205(18) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 H29D 0.9600 . ?
C29 H29E 0.9600 . ?
C29 H29F 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
N3A C27B 1.505(18) . ?
C27B C28B 1.54(3) . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?

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
O5 Nd1 O2 126.96(11) . . ?
O5 Nd1 O6 72.66(11) . . ?
O2 Nd1 O6 129.23(11) . . ?
O5 Nd1 O3 75.65(11) . . ?
O2 Nd1 O3 75.86(11) . . ?
O6 Nd1 O3 147.78(10) . . ?
O5 Nd1 O1 79.79(11) . . ?
O2 Nd1 O1 69.55(11) . . ?
O6 Nd1 O1 69.83(11) . . ?
O3 Nd1 O1 110.15(12) . . ?
O5 Nd1 O4 132.18(10) . . ?
O2 Nd1 O4 76.87(11) . . ?
O6 Nd1 O4 128.16(11) . . ?
O3 Nd1 O4 71.63(11) . . ?
O1 Nd1 O4 144.32(11) . . ?
O5 Nd1 O7 76.46(11) . . ?
O2 Nd1 O7 149.56(10) . . ?
O6 Nd1 O7 72.24(11) . . ?
O3 Nd1 O7 94.89(11) . . ?
O1 Nd1 O7 139.72(11) . . ?
O4 Nd1 O7 72.70(11) . . ?
O5 Nd1 N1 145.31(11) . 4_566 ?
O2 Nd1 N1 73.71(12) . 4_566 ?
O6 Nd1 N1 73.00(11) . 4_566 ?
O3 Nd1 N1 138.99(11) . 4_566 ?
O1 Nd1 N1 84.02(11) . 4_566 ?
O4 Nd1 N1 75.17(11) . 4_566 ?
O7 Nd1 N1 97.58(11) . 4_566 ?
O7 N5 C32 125.9(4) . . ?
O7 N5 C34 120.6(3) . . ?
C32 N5 C34 112.8(3) . . ?
C7 O3 Nd1 135.5(3) . . ?
C27A C26 N4 103.9(6) . . ?
C27A C26 C31 124.4(8) . . ?
N4 C26 C31 107.0(6) . . ?
C27A C26 C30 116.4(8) . . ?
N4 C26 C30 107.9(8) . . ?
C31 C26 C30 96.3(9) . . ?
N4 C26 C27B 98.8(7) . . ?
C31 C26 C27B 94.8(9) . . ?
C30 C26 C27B 146.5(9) . . ?
C17 C18 N2 106.0(4) . . ?
C17 C18 H18 127.0 . . ?
N2 C18 H18 127.0 . . ?
C2 O1 Nd1 135.1(3) . . ?
N5 O7 Nd1 136.9(3) . . ?
N1 C16 N2 111.4(4) . . ?
N1 C16 H16 124.3 . . ?
N2 C16 H16 124.3 . . ?
O8 N6 C32 125.7(4) . . ?
O8 N6 C33 122.6(4) . . ?
C32 N6 C33 111.4(4) . . ?
C4 O2 Nd1 130.2(3) . . ?
C16 N2 C18 107.4(3) . . ?
C16 N2 C19 126.2(4) . . ?
C18 N2 C19 126.4(3) . . ?
C16 N1 C17 105.2(4) . . ?
C16 N1 Nd1 123.7(3) . 4_565 ?
C17 N1 Nd1 129.4(3) . 4_565 ?
C9 O4 Nd1 131.6(3) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C34 C36 109.9(4) . . ?
N5 C34 C35 105.1(4) . . ?
C36 C34 C35 111.5(4) . . ?
N5 C34 C33 100.2(3) . . ?
C36 C34 C33 115.3(4) . . ?
C35 C34 C33 113.7(4) . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C20 C19 C24 121.6(4) . . ?
C20 C19 N2 119.8(4) . . ?
C24 C19 N2 118.6(4) . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C14 O6 Nd1 132.2(3) . . ?
C12 O5 Nd1 136.0(3) . . ?
C19 C24 C23 118.8(4) . . ?
C19 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N5 C32 N6 108.9(4) . . ?
N5 C32 C23 125.0(4) . . ?
N6 C32 C23 126.1(4) . . ?
C19 C20 C21 119.5(4) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
O4 C9 C8 129.3(4) . . ?
O4 C9 C10 114.0(4) . . ?
C8 C9 C10 116.7(4) . . ?
O2 C4 C3 128.8(5) . . ?
O2 C4 C5 113.7(5) . . ?
C3 C4 C5 117.4(5) . . ?
C22 C23 C24 120.6(4) . . ?
C22 C23 C32 120.2(4) . . ?
C24 C23 C32 119.2(4) . . ?
C25 N4 O10 129.5(5) . . ?
C25 N4 C26 116.5(5) . . ?
O10 N4 C26 113.2(5) . . ?
O5 C12 C13 124.3(4) . . ?
O5 C12 C11 115.9(5) . . ?
C13 C12 C11 119.8(5) . . ?
O6 C14 C13 129.0(5) . . ?
O6 C14 C15 112.9(4) . . ?
C13 C14 C15 118.1(5) . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
N6 C33 C38 105.7(4) . . ?
N6 C33 C37 108.2(4) . . ?
C38 C33 C37 110.3(4) . . ?
N6 C33 C34 102.0(3) . . ?
C38 C33 C34 114.9(4) . . ?
C37 C33 C34 114.8(4) . . ?
C18 C17 N1 110.0(4) . . ?
C18 C17 H17 125.0 . . ?
N1 C17 H17 125.0 . . ?
C20 C21 C22 119.5(4) . . ?
C20 C21 C25 121.9(4) . . ?
C22 C21 C25 118.6(4) . . ?
F8A C15 F9 121.7(13) . . ?
F8A C15 F7 94.3(12) . . ?
F9 C15 F7 101.9(6) . . ?
F9 C15 F8 93.6(12) . . ?
F7 C15 F8 120.3(12) . . ?
F8A C15 C14 114.5(7) . . ?
F9 C15 C14 111.2(5) . . ?
F7 C15 C14 110.3(5) . . ?
F8 C15 C14 116.7(7) . . ?
N4 C25 N3 102.8(5) . . ?
N4 C25 C21 127.6(4) . . ?
N3 C25 C21 129.4(5) . . ?
N4 C25 N3A 111.9(6) . . ?
C21 C25 N3A 117.4(6) . . ?
F6 C10 F5 104.5(5) . . ?
F6 C10 F4A 99.6(6) . . ?
F5 C10 F4A 109.9(6) . . ?
F6 C10 F4 129.8(14) . . ?
F5 C10 F4 82.0(3) . . ?
F6 C10 C9 111.6(4) . . ?
F5 C10 C9 116.6(4) . . ?
F4A C10 C9 113.0(4) . . ?
F4 C10 C9 108.8(12) . . ?
O3 C7 C8 124.9(5) . . ?
O3 C7 C6 117.0(5) . . ?
C8 C7 C6 118.1(5) . . ?
O1 C2 C3 123.3(5) . . ?
O1 C2 C1 117.0(5) . . ?
C3 C2 C1 119.6(5) . . ?
C25 N3 O9 119.8(7) . . ?
C25 N3 C27A 116.2(7) . . ?
O9 N3 C27A 121.4(6) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C4 C3 C2 122.0(5) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
F2 C5 F1 105.2(7) . . ?
F2 C5 F1A 84.8(14) . . ?
F2 C5 F3A 125.2(6) . . ?
F1A C5 F3A 112.4(12) . . ?
F2 C5 F3B 85.7(4) . . ?
F1 C5 F3B 117.1(7) . . ?
F2 C5 C4 112.8(4) . . ?
F1 C5 C4 115.9(6) . . ?
F1A C5 C4 109.3(11) . . ?
F3A C5 C4 109.3(5) . . ?
F3B C5 C4 115.4(5) . . ?
C9 C8 C7 123.0(4) . . ?
C9 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
C26 C27A C28A 115.9(10) . . ?
C26 C27A N3 99.2(6) . . ?
C28A C27A N3 106.2(8) . . ?
C26 C27A C29 124.8(9) . . ?
C28A C27A C29 101.7(9) . . ?
N3 C27A C29 107.6(9) . . ?
C14 C13 C12 124.7(5) . . ?
C14 C13 H13 117.7 . . ?
C12 C13 H13 117.7 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C27A C29 H29A 109.5 . . ?
C27A C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27A C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27B C29 H29D 109.5 . . ?
C27B C29 H29E 109.5 . . ?
H29D C29 H29E 109.5 . . ?
C27B C29 H29F 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O9 N3A C25 125.7(10) . . ?
O9 N3A C27B 117.7(11) . . ?
C25 N3A C27B 110.6(11) . . ?
C29 C27B N3A 128.5(15) . . ?
C29 C27B C28B 97.6(18) . . ?
N3A C27B C28B 100.4(15) . . ?
C29 C27B C26 118.9(16) . . ?
N3A C27B C26 97.5(11) . . ?
C28B C27B C26 112.8(11) . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C32 N5 O7 Nd1 88.1(5) . . . . ?
C34 N5 O7 Nd1 -103.0(4) . . . . ?
N1 C16 N2 C18 -0.6(5) . . . . ?
N1 C16 N2 C19 178.7(4) . . . . ?
C17 C18 N2 C16 1.1(5) . . . . ?
C17 C18 N2 C19 -178.1(4) . . . . ?
N2 C16 N1 C17 -0.2(5) . . . . ?
N2 C16 N1 Nd1 -166.9(3) . . . 4_565 ?
O7 N5 C34 C36 48.7(5) . . . . ?
C32 N5 C34 C36 -141.0(4) . . . . ?
O7 N5 C34 C35 -71.4(5) . . . . ?
C32 N5 C34 C35 98.8(4) . . . . ?
O7 N5 C34 C33 170.5(4) . . . . ?
C32 N5 C34 C33 -19.3(5) . . . . ?
C16 N2 C19 C20 -52.6(6) . . . . ?
C18 N2 C19 C20 126.5(5) . . . . ?
C16 N2 C19 C24 128.2(5) . . . . ?
C18 N2 C19 C24 -52.7(6) . . . . ?
C20 C19 C24 C23 2.8(6) . . . . ?
N2 C19 C24 C23 -178.0(4) . . . . ?
O7 N5 C32 N6 178.8(4) . . . . ?
C34 N5 C32 N6 9.2(5) . . . . ?
O7 N5 C32 C23 0.5(7) . . . . ?
C34 N5 C32 C23 -169.1(4) . . . . ?
O8 N6 C32 N5 -179.7(4) . . . . ?
C33 N6 C32 N5 6.0(5) . . . . ?
O8 N6 C32 C23 -1.4(7) . . . . ?
C33 N6 C32 C23 -175.7(4) . . . . ?
C24 C19 C20 C21 -1.1(6) . . . . ?
N2 C19 C20 C21 179.8(4) . . . . ?
Nd1 O4 C9 C8 16.1(7) . . . . ?
Nd1 O4 C9 C10 -165.3(3) . . . . ?
Nd1 O2 C4 C3 24.7(7) . . . . ?
Nd1 O2 C4 C5 -157.2(3) . . . . ?
C19 C24 C23 C22 -1.7(6) . . . . ?
C19 C24 C23 C32 176.3(4) . . . . ?
N5 C32 C23 C22 -147.1(4) . . . . ?
N6 C32 C23 C22 34.8(7) . . . . ?
N5 C32 C23 C24 35.0(6) . . . . ?
N6 C32 C23 C24 -143.1(4) . . . . ?
C27A C26 N4 C25 12.7(9) . . . . ?
C31 C26 N4 C25 -120.5(7) . . . . ?
C30 C26 N4 C25 136.9(9) . . . . ?
C27B C26 N4 C25 -22.6(10) . . . . ?
C27A C26 N4 O10 -158.2(8) . . . . ?
C31 C26 N4 O10 68.6(9) . . . . ?
C30 C26 N4 O10 -34.0(10) . . . . ?
C27B C26 N4 O10 166.4(9) . . . . ?
Nd1 O5 C12 C13 5.7(10) . . . . ?
Nd1 O5 C12 C11 -175.1(5) . . . . ?
Nd1 O6 C14 C13 -9.7(9) . . . . ?
Nd1 O6 C14 C15 170.1(3) . . . . ?
C24 C23 C22 C21 -1.2(6) . . . . ?
C32 C23 C22 C21 -179.1(4) . . . . ?
O8 N6 C33 C38 -71.6(6) . . . . ?
C32 N6 C33 C38 102.9(5) . . . . ?
O8 N6 C33 C37 46.5(6) . . . . ?
C32 N6 C33 C37 -139.0(4) . . . . ?
O8 N6 C33 C34 168.0(4) . . . . ?
C32 N6 C33 C34 -17.5(5) . . . . ?
N5 C34 C33 N6 20.3(4) . . . . ?
C36 C34 C33 N6 138.1(4) . . . . ?
C35 C34 C33 N6 -91.3(4) . . . . ?
N5 C34 C33 C38 -93.5(4) . . . . ?
C36 C34 C33 C38 24.3(6) . . . . ?
C35 C34 C33 C38 154.9(4) . . . . ?
N5 C34 C33 C37 137.0(4) . . . . ?
C36 C34 C33 C37 -105.1(5) . . . . ?
C35 C34 C33 C37 25.4(6) . . . . ?
N2 C18 C17 N1 -1.3(6) . . . . ?
C16 N1 C17 C18 0.9(6) . . . . ?
Nd1 N1 C17 C18 166.6(3) 4_565 . . . ?
C19 C20 C21 C22 -1.8(6) . . . . ?
C19 C20 C21 C25 175.9(4) . . . . ?
C23 C22 C21 C20 2.9(6) . . . . ?
C23 C22 C21 C25 -174.9(4) . . . . ?
O6 C14 C15 F8A 170.8(15) . . . . ?
C13 C14 C15 F8A -9.3(17) . . . . ?
O6 C14 C15 F9 -46.4(7) . . . . ?
C13 C14 C15 F9 133.4(6) . . . . ?
O6 C14 C15 F7 65.9(6) . . . . ?
C13 C14 C15 F7 -114.3(7) . . . . ?
O6 C14 C15 F8 -152.1(15) . . . . ?
C13 C14 C15 F8 27.7(17) . . . . ?
O10 N4 C25 N3 161.7(9) . . . . ?
C26 N4 C25 N3 -7.5(9) . . . . ?
O10 N4 C25 C21 -13.4(11) . . . . ?
C26 N4 C25 C21 177.4(5) . . . . ?
O10 N4 C25 N3A -172.5(9) . . . . ?
C26 N4 C25 N3A 18.3(9) . . . . ?
C20 C21 C25 N4 169.8(5) . . . . ?
C22 C21 C25 N4 -12.5(8) . . . . ?
C20 C21 C25 N3 -4.1(10) . . . . ?
C22 C21 C25 N3 173.7(8) . . . . ?
C20 C21 C25 N3A -32.1(8) . . . . ?
C22 C21 C25 N3A 145.6(7) . . . . ?
O4 C9 C10 F6 -55.5(6) . . . . ?
C8 C9 C10 F6 123.2(5) . . . . ?
O4 C9 C10 F5 -175.5(5) . . . . ?
C8 C9 C10 F5 3.3(7) . . . . ?
O4 C9 C10 F4A 55.7(7) . . . . ?
C8 C9 C10 F4A -125.5(7) . . . . ?
O4 C9 C10 F4 94.1(9) . . . . ?
C8 C9 C10 F4 -87.1(9) . . . . ?
Nd1 O3 C7 C8 -13.8(7) . . . . ?
Nd1 O3 C7 C6 167.7(3) . . . . ?
Nd1 O1 C2 C3 -19.5(7) . . . . ?
Nd1 O1 C2 C1 163.3(4) . . . . ?
N4 C25 N3 O9 161.6(8) . . . . ?
C21 C25 N3 O9 -23.4(13) . . . . ?
N4 C25 N3 C27A -0.4(11) . . . . ?
C21 C25 N3 C27A 174.6(7) . . . . ?
O2 C4 C3 C2 6.0(8) . . . . ?
C5 C4 C3 C2 -172.1(5) . . . . ?
O1 C2 C3 C4 -9.2(8) . . . . ?
C1 C2 C3 C4 167.9(5) . . . . ?
O2 C4 C5 F2 -83.8(6) . . . . ?
C3 C4 C5 F2 94.6(6) . . . . ?
O2 C4 C5 F1 154.9(7) . . . . ?
C3 C4 C5 F1 -26.7(9) . . . . ?
O2 C4 C5 F1A -176.3(15) . . . . ?
C3 C4 C5 F1A 2.1(15) . . . . ?
O2 C4 C5 F3A 60.3(7) . . . . ?
C3 C4 C5 F3A -121.3(6) . . . . ?
O2 C4 C5 F3B 12.5(7) . . . . ?
C3 C4 C5 F3B -169.1(5) . . . . ?
O4 C9 C8 C7 1.7(8) . . . . ?
C10 C9 C8 C7 -176.9(4) . . . . ?
O3 C7 C8 C9 -3.4(8) . . . . ?
C6 C7 C8 C9 175.2(5) . . . . ?
N4 C26 C27A C28A 102.7(9) . . . . ?
C31 C26 C27A C28A -135.0(10) . . . . ?
C30 C26 C27A C28A -15.8(13) . . . . ?
N4 C26 C27A N3 -10.4(9) . . . . ?
C31 C26 C27A N3 111.9(9) . . . . ?
C30 C26 C27A N3 -128.9(10) . . . . ?
N4 C26 C27A C29 -129.5(10) . . . . ?
C31 C26 C27A C29 -7.2(15) . . . . ?
C30 C26 C27A C29 112.0(13) . . . . ?
C25 N3 C27A C26 7.7(12) . . . . ?
O9 N3 C27A C26 -154.0(9) . . . . ?
C25 N3 C27A C28A -112.8(10) . . . . ?
O9 N3 C27A C28A 85.5(12) . . . . ?
C25 N3 C27A C29 138.9(10) . . . . ?
O9 N3 C27A C29 -22.8(13) . . . . ?
O6 C14 C13 C12 -0.3(12) . . . . ?
C15 C14 C13 C12 179.9(6) . . . . ?
O5 C12 C13 C14 2.6(12) . . . . ?
C11 C12 C13 C14 -176.6(7) . . . . ?
N4 C25 N3A O9 -154.2(13) . . . . ?
C21 C25 N3A O9 44.3(17) . . . . ?
N4 C25 N3A C27B -2.5(15) . . . . ?
C21 C25 N3A C27B -164.0(11) . . . . ?
O9 N3A C27B C29 8(3) . . . . ?
C25 N3A C27B C29 -146(2) . . . . ?
O9 N3A C27B C28B -100.7(17) . . . . ?
C25 N3A C27B C28B 105.1(14) . . . . ?
O9 N3A C27B C26 144.4(14) . . . . ?
C25 N3A C27B C26 -9.9(15) . . . . ?
N4 C26 C27B C29 159.8(16) . . . . ?
C31 C26 C27B C29 -92.2(18) . . . . ?
C30 C26 C27B C29 17(3) . . . . ?
N4 C26 C27B N3A 17.7(12) . . . . ?
C31 C26 C27B N3A 125.7(12) . . . . ?
C30 C26 C27B N3A -125.2(17) . . . . ?
N4 C26 C27B C28B -87.0(13) . . . . ?
C31 C26 C27B C28B 21.1(13) . . . . ?
C30 C26 C27B C28B 130(2) . . . . ?

_refine_diff_density_max         1.894
_refine_diff_density_min         -1.285
_refine_diff_density_rms         0.121



####################################################################### 
# 
# 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_complex3
_database_code_depnum_ccdc_archive 'CCDC 1542724'
_audit_update_record             
;
2017-07-21 deposited with the CCDC.
2017-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H44 Cl2 Dy F9 N6 O10'
_chemical_formula_sum            'C39 H44 Cl2 Dy F9 N6 O10'
_chemical_formula_weight         1161.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 '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 -9.8050 9.8480 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0730 0.0530 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.37220(10)
_cell_length_b                   21.8154(2)
_cell_length_c                   19.0770(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.3330(10)
_cell_angle_gamma                90
_cell_volume                     4728.87(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    26158
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      78.7

_exptl_crystal_description       Prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_F_000             2324
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    10.343
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.207
_exptl_absorpt_correction_T_max  0.214
_exptl_absorpt_process_details   CrystalClear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40994
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.079
_diffrn_reflns_theta_max         79.107
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             9732
_reflns_number_gt                8636
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
DFIX 2.254 0.01 H22 O10
DFIX 2.41 0.01 H38b H36b
DFIX 1.28 N4 O10
DFIX 1.268 0.01 O10 N4
DFIX 1.33 0.001 C5 F1
DFIX 1.35 0.001 F3 C5
DFIX 1.35 0.001 C5 F2
DFIX 1.35 0.001 C10 F4
DFIX 1.35 0.001 C10 F5
DFIX 1.35 0.001 C10 F6
DFIX 1.8 0.01 F3 F2
DFIX 1.53 0.001 C26B C31A
DFIX 2.23 0.01 C30 C31B
DFIX 1.49 0.01 C31B C26A
DFIX 2 0.01 H31f H29c
DFIX 2 0.01 H31a H28c
DFIX 2 0.01 H29b H28a
DFIX 2 0.01 H29c H31e
DELU C26B C30
DELU C28 C27
DELU O10 N4
DELU 0.001 0.001 F1 C5
DELU 0.001 0.001 C5 F3
DELU 0.001 0.001 C5 F2
DELU 0.001 0.001 C10 F4
DELU 0.001 0.001 F5 C10
DELU 0.001 0.001 F6 C10
DELU 0.001 0.001 N4 O10
DELU 0.001 0.001 N3 O9
ISOR 0.01 0.01 C28 C29 C31A
ISOR 0.01 0.01 O10
ISOR 0.01 0.01 C26B
ISOR 0.01 0.01 C30
ISOR 0.01 0.01 O9
ISOR 0.01 0.01 F1 F3
ISOR 0.01 0.01 O9A
ISOR 0.01 0.01 C26A
ISOR 0.01 0.01 C31B
 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.
;

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+7.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9732
_refine_ls_number_parameters     637
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1538
_refine_ls_wR_factor_gt          0.1509
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.28701(2) 0.21744(2) 0.09554(2) 0.03540(10) Uani 1 1 d . . . . .
F8 F 0.5412(5) 0.0608(2) 0.0032(2) 0.1171(18) Uani 1 1 d . . . . .
F9 F 0.6319(5) 0.0287(3) 0.0954(3) 0.134(2) Uani 1 1 d . . . . .
F6 F 0.1422(9) 0.3994(2) -0.0326(2) 0.179(4) Uani 1 1 d D U . . .
F5 F 0.2746(4) 0.4402(2) 0.0282(3) 0.1281(19) Uani 1 1 d D U . . .
F7 F 0.6770(5) 0.1132(3) 0.0469(3) 0.128(2) Uani 1 1 d . . . . .
F2 F -0.1593(4) 0.1970(4) -0.0060(4) 0.166(3) Uani 1 1 d D U . . .
F4 F 0.0989(7) 0.4582(2) 0.0542(3) 0.167(3) Uani 1 1 d D U . . .
F1 F -0.0161(15) 0.2560(8) -0.0738(10) 0.088(6) Uani 0.28(2) 1 d D U P A 1
F3 F -0.0999(14) 0.1661(8) -0.0840(8) 0.101(6) Uani 0.30(2) 1 d D U P A 1
O7 O 0.4626(3) 0.27201(13) 0.12959(16) 0.0431(7) Uani 1 1 d . . . . .
O5 O 0.3467(3) 0.17277(14) 0.20223(15) 0.0452(7) Uani 1 1 d . . . . .
O4 O 0.2563(3) 0.31998(13) 0.06247(16) 0.0455(7) Uani 1 1 d . . . . .
O2 O 0.0957(3) 0.21912(14) 0.04495(18) 0.0486(8) Uani 1 1 d . . . . .
O1 O 0.2223(3) 0.11670(14) 0.07922(18) 0.0494(7) Uani 1 1 d . . . . .
O6 O 0.4480(3) 0.15480(14) 0.07100(16) 0.0445(7) Uani 1 1 d . . . . .
O3 O 0.1707(3) 0.26102(15) 0.18132(15) 0.0453(7) Uani 1 1 d . . . . .
O8 O 0.5684(4) 0.47556(18) 0.1221(2) 0.0757(12) Uani 1 1 d . . . . .
N1 N 0.3098(4) 0.21872(15) -0.03440(19) 0.0414(8) Uani 1 1 d . . . . .
N2 N 0.3155(3) 0.18118(16) -0.14153(17) 0.0390(7) Uani 1 1 d . . . . .
N5 N 0.5133(3) 0.32260(16) 0.11204(19) 0.0408(7) Uani 1 1 d . . . . .
N6 N 0.5636(4) 0.41891(17) 0.1089(2) 0.0485(9) Uani 1 1 d . . . . .
N3 N 0.1135(7) -0.0273(3) -0.2158(3) 0.109(3) Uani 1 1 d . U . . .
N4 N 0.2271(6) -0.0623(2) -0.2928(3) 0.0799(15) Uani 1 1 d D U . . .
C11 C 0.4132(8) 0.1108(4) 0.2968(3) 0.101(3) Uani 1 1 d . . . . .
H11A H 0.4637 0.1375 0.3244 0.151 Uiso 1 1 calc R U . . .
H11B H 0.4405 0.0694 0.3016 0.151 Uiso 1 1 calc R U . . .
H11C H 0.3343 0.1136 0.3127 0.151 Uiso 1 1 calc R U . . .
C37 C 0.5944(5) 0.2809(2) 0.0043(3) 0.0591(13) Uani 1 1 d . . . . .
H37A H 0.5886 0.2391 0.0193 0.089 Uiso 1 1 calc R U . . .
H37B H 0.6576 0.2847 -0.0273 0.089 Uiso 1 1 calc R U . . .
H37C H 0.5219 0.2930 -0.0193 0.089 Uiso 1 1 calc R U . . .
C19 C 0.3266(4) 0.13743(19) -0.1970(2) 0.0397(9) Uani 1 1 d . . . . .
C16 C 0.3293(4) 0.16954(19) -0.0721(2) 0.0401(9) Uani 1 1 d . . . . .
H16 H 0.3499 0.1315 -0.0534 0.048 Uiso 1 1 calc R U . . .
C17 C 0.2812(5) 0.2641(2) -0.0827(2) 0.0491(11) Uani 1 1 d . . . . .
H17 H 0.2613 0.3042 -0.0715 0.059 Uiso 1 1 calc R U . . .
C23 C 0.4125(4) 0.10924(19) -0.3047(2) 0.0387(8) Uani 1 1 d . . . . .
C18 C 0.2863(5) 0.2418(2) -0.1484(2) 0.0512(11) Uani 1 1 d . . . . .
H18 H 0.2727 0.2633 -0.1901 0.061 Uiso 1 1 calc R U . . .
C9 C 0.1785(5) 0.3585(2) 0.0791(3) 0.0536(12) Uani 1 1 d . . . . .
C14 C 0.5016(4) 0.1136(2) 0.1067(3) 0.0503(10) Uani 1 1 d . . . . .
C24 C 0.3976(4) 0.1522(2) -0.2520(2) 0.0406(9) Uani 1 1 d . . . . .
H24 H 0.4345 0.1902 -0.2536 0.049 Uiso 1 1 calc R U . . .
C20 C 0.2660(4) 0.0828(2) -0.1946(2) 0.0423(9) Uani 1 1 d . . . . .
H20 H 0.2179 0.0742 -0.1576 0.051 Uiso 1 1 calc R U . . .
C22 C 0.3536(4) 0.05323(18) -0.3034(2) 0.0408(9) Uani 1 1 d . . . . .
H22 H 0.3642 0.0245 -0.3386 0.049 Uiso 1 1 calc DR U . . .
C32 C 0.4932(4) 0.37788(19) 0.1390(2) 0.0411(9) Uani 1 1 d . . . . .
C21 C 0.2784(4) 0.04044(19) -0.2492(2) 0.0409(9) Uani 1 1 d . . . . .
C1 C 0.1657(6) 0.0212(3) 0.0301(4) 0.0798(19) Uani 1 1 d . . . . .
H1A H 0.2473 0.0100 0.0353 0.120 Uiso 1 1 calc R U . . .
H1B H 0.1345 0.0077 -0.0148 0.120 Uiso 1 1 calc R U . . .
H1C H 0.1228 0.0022 0.0666 0.120 Uiso 1 1 calc R U . . .
C15 C 0.5883(6) 0.0781(3) 0.0639(3) 0.0688(15) Uani 1 1 d . . . . .
C10 C 0.1700(4) 0.4122(2) 0.0352(2) 0.0759(12) Uani 1 1 d D U . . .
C8 C 0.1021(5) 0.3553(2) 0.1343(3) 0.0553(12) Uani 1 1 d . . . . .
H8 H 0.0471 0.3865 0.1389 0.066 Uiso 1 1 calc R U . . .
C7 C 0.1041(4) 0.3072(2) 0.1833(3) 0.0482(10) Uani 1 1 d . . . . .
C12 C 0.4146(5) 0.1299(3) 0.2201(3) 0.0579(12) Uani 1 1 d . . . . .
C34 C 0.6182(4) 0.3214(2) 0.0670(2) 0.0459(10) Uani 1 1 d . . . . .
C3 C 0.0676(5) 0.1207(2) -0.0068(3) 0.0550(12) Uani 1 1 d . . . . .
H3 H 0.0266 0.0994 -0.0422 0.066 Uiso 1 1 calc R U . . .
C25 C 0.2093(5) -0.0167(2) -0.2524(2) 0.0549(12) Uani 1 1 d . . . . .
C38 C 0.7192(5) 0.2963(3) 0.1138(3) 0.0601(13) Uani 1 1 d . . . . .
H38A H 0.7247 0.3192 0.1568 0.090 Uiso 1 1 calc R U . . .
H38B H 0.7917 0.2998 0.0901 0.090 Uiso 1 1 calc DR U . . .
H38C H 0.7046 0.2539 0.1241 0.090 Uiso 1 1 calc R U . . .
C35 C 0.5679(6) 0.4115(3) -0.0166(3) 0.0741(17) Uani 1 1 d . . . . .
H35A H 0.4906 0.3937 -0.0199 0.111 Uiso 1 1 calc R U . . .
H35B H 0.6118 0.3985 -0.0559 0.111 Uiso 1 1 calc R U . . .
H35C H 0.5615 0.4553 -0.0166 0.111 Uiso 1 1 calc R U . . .
C4 C 0.0428(4) 0.1823(2) 0.0040(2) 0.0516(11) Uani 1 1 d . . . . .
C5 C -0.0585(4) 0.2090(3) -0.0383(3) 0.0734(15) Uani 1 1 d D U . . .
C33 C 0.6301(4) 0.3908(2) 0.0504(3) 0.0513(11) Uani 1 1 d . . . . .
C6 C 0.0219(5) 0.3112(3) 0.2440(3) 0.0670(15) Uani 1 1 d . . . . .
H6A H -0.0447 0.2850 0.2349 0.100 Uiso 1 1 calc R U . . .
H6B H -0.0044 0.3527 0.2490 0.100 Uiso 1 1 calc R U . . .
H6C H 0.0630 0.2984 0.2865 0.100 Uiso 1 1 calc R U . . .
C13 C 0.4907(5) 0.0989(3) 0.1757(3) 0.0642(14) Uani 1 1 d . . . . .
H13 H 0.5358 0.0667 0.1943 0.077 Uiso 1 1 calc R U . . .
C2 C 0.1541(4) 0.0899(2) 0.0353(3) 0.0522(11) Uani 1 1 d . . . . .
C27 C 0.1381(8) -0.1114(3) -0.2868(4) 0.092(2) Uani 1 1 d . U . . .
C36 C 0.7560(6) 0.4152(3) 0.0539(4) 0.082(2) Uani 1 1 d . . . . .
H36A H 0.7558 0.4578 0.0414 0.123 Uiso 1 1 calc R U . . .
H36B H 0.8025 0.3927 0.0218 0.123 Uiso 1 1 calc DR U . . .
H36C H 0.7890 0.4104 0.1007 0.123 Uiso 1 1 calc R U . . .
O9 O 0.0404(16) 0.0238(11) -0.1901(11) 0.115(5) Uani 0.54(3) 1 d . U P B 1
C26B C 0.0774(10) -0.0967(4) -0.2270(5) 0.058(2) Uani 0.5 1 d D U P B 1
O10 O 0.3120(8) -0.0739(3) -0.3287(5) 0.179(4) Uani 1 1 d D U . . .
C30 C -0.0533(11) -0.0989(6) -0.2101(7) 0.167(5) Uani 1 1 d D U . . .
H30A H -0.0999 -0.1054 -0.2525 0.250 Uiso 0.5 1 calc R U P B 1
H30B H -0.0754 -0.0607 -0.1893 0.250 Uiso 0.5 1 calc R U P B 1
H30C H -0.0664 -0.1318 -0.1779 0.250 Uiso 0.5 1 calc R U P B 1
H30D H -0.0087 -0.1239 -0.1774 0.250 Uiso 0.5 1 calc R U P B 2
H30E H -0.1056 -0.1243 -0.2382 0.250 Uiso 0.5 1 calc R U P B 2
H30F H -0.0983 -0.0695 -0.1849 0.250 Uiso 0.5 1 calc R U P B 2
C28 C 0.2108(14) -0.1736(7) -0.2865(9) 0.186(5) Uani 1 1 d . U . . .
H28A H 0.2674 -0.1721 -0.3225 0.280 Uiso 1 1 calc DR U . . .
H28B H 0.1581 -0.2073 -0.2953 0.280 Uiso 1 1 calc R U . . .
H28C H 0.2508 -0.1789 -0.2416 0.280 Uiso 1 1 calc DR U . . .
C29 C 0.0803(12) -0.1219(7) -0.3570(6) 0.166(5) Uani 1 1 d . U . . .
H29A H 0.0012 -0.1359 -0.3515 0.249 Uiso 0.5 1 calc R U P . .
H29B H 0.1234 -0.1523 -0.3817 0.249 Uiso 1 1 calc DR U . . .
H29C H 0.0789 -0.0842 -0.3831 0.249 Uiso 1 1 calc DR U . . .
C31A C 0.1075(16) -0.1353(6) -0.1617(6) 0.090(4) Uani 0.5 1 d D U P B 1
H31A H 0.1914 -0.1391 -0.1557 0.136 Uiso 0.5 1 calc DR U P B 1
H31B H 0.0730 -0.1752 -0.1672 0.136 Uiso 0.5 1 calc R U P B 1
H31C H 0.0770 -0.1156 -0.1212 0.136 Uiso 0.5 1 calc R U P B 1
F1A F -0.0746(9) 0.2689(3) -0.0284(7) 0.127(5) Uani 0.72(2) 1 d . . P A 2
F3A F -0.0665(15) 0.1968(11) -0.1018(4) 0.166(7) Uani 0.70(2) 1 d . . P A 2
O9A O 0.0841(18) -0.0019(8) -0.1622(10) 0.084(6) Uani 0.46(3) 1 d . U P B 2
C31B C -0.0593(19) -0.0502(10) -0.3113(9) 0.136(7) Uani 0.5 1 d D U P B 2
H31D H -0.1301 -0.0326 -0.2944 0.203 Uiso 0.5 1 calc R U P B 2
H31E H -0.0788 -0.0850 -0.3403 0.203 Uiso 0.5 1 calc DR U P B 2
H31F H -0.0190 -0.0203 -0.3383 0.203 Uiso 0.5 1 calc DR U P B 2
C26A C 0.0183(16) -0.0701(9) -0.2506(9) 0.107(5) Uani 0.5 1 d D U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O5 2.332(3) . ?
Dy1 O1 2.335(3) . ?
Dy1 O2 2.344(3) . ?
Dy1 O4 2.346(3) . ?
Dy1 O6 2.347(3) . ?
Dy1 O3 2.347(3) . ?
Dy1 O7 2.392(3) . ?
Dy1 N1 2.503(4) . ?
F8 C15 1.311(8) . ?
F9 C15 1.320(7) . ?
F6 C10 1.3483(10) . ?
F5 C10 1.3485(10) . ?
F7 C15 1.317(8) . ?
F2 C5 1.3489(10) . ?
F4 C10 1.3482(10) . ?
F1 C5 1.3298(10) . ?
F3 C5 1.3500(10) . ?
O7 N5 1.295(4) . ?
O5 C12 1.252(6) . ?
O4 C9 1.269(6) . ?
O2 C4 1.257(6) . ?
O1 C2 1.262(6) . ?
O6 C14 1.268(6) . ?
O3 C7 1.262(6) . ?
O8 N6 1.262(5) . ?
N1 C16 1.316(5) . ?
N1 C17 1.382(6) . ?
N2 C16 1.351(5) . ?
N2 C18 1.369(6) . ?
N2 C19 1.434(5) . ?
N5 C32 1.334(5) . ?
N5 C34 1.499(5) . ?
N6 C32 1.346(6) . ?
N6 C33 1.504(6) . ?
N3 O9A 1.222(11) . ?
N3 C25 1.339(7) . ?
N3 O9 1.49(2) . ?
N3 C26A 1.557(18) . ?
N3 C26B 1.581(11) . ?
N4 O10 1.233(7) . ?
N4 C25 1.281(7) . ?
N4 C27 1.481(8) . ?
C11 C12 1.521(7) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C37 C34 1.503(7) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C19 C20 1.378(6) . ?
C19 C24 1.389(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.349(6) . ?
C17 H17 0.9300 . ?
C23 C24 1.390(6) . ?
C23 C22 1.395(6) . ?
C23 C32 1.467(6) 4_565 ?
C18 H18 0.9300 . ?
C9 C8 1.395(8) . ?
C9 C10 1.441(7) . ?
C14 C13 1.366(7) . ?
C14 C15 1.519(7) . ?
C24 H24 0.9300 . ?
C20 C21 1.403(6) . ?
C20 H20 0.9300 . ?
C22 C21 1.397(6) . ?
C22 H22 0.9300 . ?
C32 C23 1.467(6) 4_566 ?
C21 C25 1.473(6) . ?
C1 C2 1.507(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C8 C7 1.404(7) . ?
C8 H8 0.9300 . ?
C7 C6 1.519(7) . ?
C12 C13 1.408(8) . ?
C34 C38 1.528(7) . ?
C34 C33 1.553(7) . ?
C3 C4 1.390(7) . ?
C3 C2 1.414(8) . ?
C3 H3 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C35 C33 1.503(8) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C4 C5 1.497(8) . ?
C5 F3A 1.239(11) . ?
C5 F1A 1.335(10) . ?
C33 C36 1.527(8) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C13 H13 0.9300 . ?
C27 C26B 1.394(13) . ?
C27 C29 1.485(13) . ?
C27 C28 1.589(16) . ?
C27 C26A 1.79(2) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C26B C31A 1.5299(10) . ?
C26B C30 1.535(16) . ?
C30 C26A 1.31(2) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 H30D 0.9600 . ?
C30 H30E 0.9600 . ?
C30 H30F 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31A H31A 0.9600 . ?
C31A H31B 0.9600 . ?
C31A H31C 0.9600 . ?
C31B C26A 1.491(10) . ?
C31B H31D 0.9600 . ?
C31B H31E 0.9600 . ?
C31B H31F 0.9600 . ?

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
O5 Dy1 O1 78.59(11) . . ?
O5 Dy1 O2 126.75(12) . . ?
O1 Dy1 O2 71.18(11) . . ?
O5 Dy1 O4 131.89(11) . . ?
O1 Dy1 O4 144.97(12) . . ?
O2 Dy1 O4 75.46(11) . . ?
O5 Dy1 O6 74.28(11) . . ?
O1 Dy1 O6 70.71(11) . . ?
O2 Dy1 O6 130.19(11) . . ?
O4 Dy1 O6 127.60(11) . . ?
O5 Dy1 O3 73.33(11) . . ?
O1 Dy1 O3 106.90(12) . . ?
O2 Dy1 O3 74.98(11) . . ?
O4 Dy1 O3 73.70(11) . . ?
O6 Dy1 O3 147.29(11) . . ?
O5 Dy1 O7 76.16(11) . . ?
O1 Dy1 O7 139.46(11) . . ?
O2 Dy1 O7 148.71(10) . . ?
O4 Dy1 O7 73.26(11) . . ?
O6 Dy1 O7 72.21(11) . . ?
O3 Dy1 O7 95.57(11) . . ?
O5 Dy1 N1 146.16(11) . . ?
O1 Dy1 N1 85.60(11) . . ?
O2 Dy1 N1 73.96(13) . . ?
O4 Dy1 N1 75.13(11) . . ?
O6 Dy1 N1 72.29(11) . . ?
O3 Dy1 N1 140.36(12) . . ?
O7 Dy1 N1 98.30(11) . . ?
N5 O7 Dy1 136.8(3) . . ?
C12 O5 Dy1 134.8(3) . . ?
C9 O4 Dy1 131.4(3) . . ?
C4 O2 Dy1 131.2(3) . . ?
C2 O1 Dy1 135.0(3) . . ?
C14 O6 Dy1 131.8(3) . . ?
C7 O3 Dy1 134.5(3) . . ?
C16 N1 C17 105.0(4) . . ?
C16 N1 Dy1 124.0(3) . . ?
C17 N1 Dy1 129.6(3) . . ?
C16 N2 C18 107.1(3) . . ?
C16 N2 C19 126.0(4) . . ?
C18 N2 C19 126.9(3) . . ?
O7 N5 C32 125.8(4) . . ?
O7 N5 C34 120.4(3) . . ?
C32 N5 C34 112.9(3) . . ?
O8 N6 C32 126.0(4) . . ?
O8 N6 C33 121.9(4) . . ?
C32 N6 C33 111.8(4) . . ?
O9A N3 C25 127.9(8) . . ?
C25 N3 O9 121.3(9) . . ?
O9A N3 C26A 114.9(11) . . ?
C25 N3 C26A 116.6(8) . . ?
C25 N3 C26B 107.9(6) . . ?
O9 N3 C26B 128.2(8) . . ?
O10 N4 C25 129.7(6) . . ?
O10 N4 C27 116.7(6) . . ?
C25 N4 C27 113.0(6) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C20 C19 C24 122.2(4) . . ?
C20 C19 N2 119.5(4) . . ?
C24 C19 N2 118.3(4) . . ?
N1 C16 N2 111.6(4) . . ?
N1 C16 H16 124.2 . . ?
N2 C16 H16 124.2 . . ?
C18 C17 N1 110.1(4) . . ?
C18 C17 H17 125.0 . . ?
N1 C17 H17 125.0 . . ?
C24 C23 C22 120.4(4) . . ?
C24 C23 C32 119.9(4) . 4_565 ?
C22 C23 C32 119.8(4) . 4_565 ?
C17 C18 N2 106.2(4) . . ?
C17 C18 H18 126.9 . . ?
N2 C18 H18 126.9 . . ?
O4 C9 C8 128.1(5) . . ?
O4 C9 C10 115.1(5) . . ?
C8 C9 C10 116.8(4) . . ?
O6 C14 C13 128.7(5) . . ?
O6 C14 C15 112.4(4) . . ?
C13 C14 C15 118.9(5) . . ?
C19 C24 C23 118.8(4) . . ?
C19 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C19 C20 C21 118.7(4) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
C23 C22 C21 119.8(4) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
N5 C32 N6 108.8(4) . . ?
N5 C32 C23 125.3(4) . 4_566 ?
N6 C32 C23 125.9(4) . 4_566 ?
C22 C21 C20 120.1(4) . . ?
C22 C21 C25 118.6(4) . . ?
C20 C21 C25 121.2(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
F8 C15 F7 103.8(6) . . ?
F8 C15 F9 107.5(6) . . ?
F7 C15 F9 108.0(6) . . ?
F8 C15 C14 111.7(5) . . ?
F7 C15 C14 110.8(5) . . ?
F9 C15 C14 114.3(5) . . ?
F4 C10 F6 107.0(6) . . ?
F4 C10 F5 103.3(5) . . ?
F6 C10 F5 100.0(6) . . ?
F4 C10 C9 118.4(4) . . ?
F6 C10 C9 113.4(4) . . ?
F5 C10 C9 112.8(4) . . ?
C9 C8 C7 123.1(4) . . ?
C9 C8 H8 118.4 . . ?
C7 C8 H8 118.4 . . ?
O3 C7 C8 124.7(4) . . ?
O3 C7 C6 117.2(5) . . ?
C8 C7 C6 118.1(5) . . ?
O5 C12 C13 125.6(5) . . ?
O5 C12 C11 115.8(5) . . ?
C13 C12 C11 118.6(5) . . ?
N5 C34 C37 110.1(4) . . ?
N5 C34 C38 105.5(4) . . ?
C37 C34 C38 111.1(4) . . ?
N5 C34 C33 100.3(3) . . ?
C37 C34 C33 115.2(4) . . ?
C38 C34 C33 113.6(4) . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
N4 C25 N3 109.3(5) . . ?
N4 C25 C21 125.9(5) . . ?
N3 C25 C21 124.7(5) . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O2 C4 C3 127.9(5) . . ?
O2 C4 C5 115.2(5) . . ?
C3 C4 C5 116.9(5) . . ?
F3A C5 F1A 110.1(12) . . ?
F3A C5 F2 112.1(11) . . ?
F1 C5 F2 135.6(12) . . ?
F1A C5 F2 90.1(8) . . ?
F1 C5 F3 109.2(13) . . ?
F2 C5 F3 83.2(5) . . ?
F3A C5 C4 117.9(6) . . ?
F1 C5 C4 106.7(8) . . ?
F1A C5 C4 114.2(5) . . ?
F2 C5 C4 109.1(5) . . ?
F3 C5 C4 108.6(10) . . ?
C35 C33 N6 105.9(4) . . ?
C35 C33 C36 110.0(5) . . ?
N6 C33 C36 108.9(5) . . ?
C35 C33 C34 115.1(5) . . ?
N6 C33 C34 101.3(3) . . ?
C36 C33 C34 114.8(5) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C14 C13 C12 123.2(5) . . ?
C14 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
O1 C2 C3 123.4(5) . . ?
O1 C2 C1 116.8(5) . . ?
C3 C2 C1 119.8(5) . . ?
C26B C27 N4 105.1(6) . . ?
C26B C27 C29 123.9(10) . . ?
N4 C27 C29 108.6(7) . . ?
C26B C27 C28 117.9(9) . . ?
N4 C27 C28 105.1(8) . . ?
C29 C27 C28 94.7(10) . . ?
N4 C27 C26A 101.5(8) . . ?
C29 C27 C26A 96.2(9) . . ?
C28 C27 C26A 146.2(10) . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C27 C26B C31A 116.0(11) . . ?
C27 C26B C30 132.9(9) . . ?
C31A C26B C30 89.9(10) . . ?
C27 C26B N3 101.3(6) . . ?
C31A C26B N3 111.6(9) . . ?
C30 C26B N3 104.4(9) . . ?
C26B C30 H30A 109.5 . . ?
C26B C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26B C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26A C30 H30D 109.5 . . ?
C26A C30 H30E 109.5 . . ?
H30D C30 H30E 109.5 . . ?
C26A C30 H30F 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26B C31A H31A 109.5 . . ?
C26B C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C26B C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C26A C31B H31D 109.5 . . ?
C26A C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C26A C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C30 C26A C31B 103.6(12) . . ?
C30 C26A N3 118.3(13) . . ?
C31B C26A N3 122.5(16) . . ?
C30 C26A C27 119.2(15) . . ?
C31B C26A C27 106.4(14) . . ?
N3 C26A C27 86.5(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
Dy1 O7 N5 C32 87.3(5) . . . . ?
Dy1 O7 N5 C34 -103.9(4) . . . . ?
C16 N2 C19 C20 50.7(6) . . . . ?
C18 N2 C19 C20 -127.5(5) . . . . ?
C16 N2 C19 C24 -130.1(5) . . . . ?
C18 N2 C19 C24 51.7(6) . . . . ?
C17 N1 C16 N2 0.4(5) . . . . ?
Dy1 N1 C16 N2 168.2(3) . . . . ?
C18 N2 C16 N1 0.5(5) . . . . ?
C19 N2 C16 N1 -178.0(4) . . . . ?
C16 N1 C17 C18 -1.2(6) . . . . ?
Dy1 N1 C17 C18 -168.0(3) . . . . ?
N1 C17 C18 N2 1.5(6) . . . . ?
C16 N2 C18 C17 -1.2(5) . . . . ?
C19 N2 C18 C17 177.2(4) . . . . ?
Dy1 O4 C9 C8 15.4(7) . . . . ?
Dy1 O4 C9 C10 -165.1(3) . . . . ?
Dy1 O6 C14 C13 -9.9(8) . . . . ?
Dy1 O6 C14 C15 170.4(4) . . . . ?
C20 C19 C24 C23 -3.2(7) . . . . ?
N2 C19 C24 C23 177.6(4) . . . . ?
C22 C23 C24 C19 2.4(6) . . . . ?
C32 C23 C24 C19 -176.0(4) 4_565 . . . ?
C24 C19 C20 C21 1.2(7) . . . . ?
N2 C19 C20 C21 -179.7(4) . . . . ?
C24 C23 C22 C21 0.5(7) . . . . ?
C32 C23 C22 C21 178.8(4) 4_565 . . . ?
O7 N5 C32 N6 178.8(4) . . . . ?
C34 N5 C32 N6 9.3(5) . . . . ?
O7 N5 C32 C23 2.2(7) . . . 4_566 ?
C34 N5 C32 C23 -167.4(4) . . . 4_566 ?
O8 N6 C32 N5 -179.6(5) . . . . ?
C33 N6 C32 N5 6.3(5) . . . . ?
O8 N6 C32 C23 -3.0(8) . . . 4_566 ?
C33 N6 C32 C23 -177.0(4) . . . 4_566 ?
C23 C22 C21 C20 -2.6(7) . . . . ?
C23 C22 C21 C25 174.6(4) . . . . ?
C19 C20 C21 C22 1.8(7) . . . . ?
C19 C20 C21 C25 -175.4(4) . . . . ?
O6 C14 C15 F8 -47.3(7) . . . . ?
C13 C14 C15 F8 133.0(6) . . . . ?
O6 C14 C15 F7 68.0(7) . . . . ?
C13 C14 C15 F7 -111.7(7) . . . . ?
O6 C14 C15 F9 -169.6(6) . . . . ?
C13 C14 C15 F9 10.7(9) . . . . ?
O4 C9 C10 F4 -172.6(6) . . . . ?
C8 C9 C10 F4 6.8(8) . . . . ?
O4 C9 C10 F6 60.8(7) . . . . ?
C8 C9 C10 F6 -119.7(6) . . . . ?
O4 C9 C10 F5 -52.0(6) . . . . ?
C8 C9 C10 F5 127.5(5) . . . . ?
O4 C9 C8 C7 2.5(8) . . . . ?
C10 C9 C8 C7 -176.9(4) . . . . ?
Dy1 O3 C7 C8 -15.1(7) . . . . ?
Dy1 O3 C7 C6 166.0(3) . . . . ?
C9 C8 C7 O3 -3.0(8) . . . . ?
C9 C8 C7 C6 175.9(5) . . . . ?
Dy1 O5 C12 C13 8.6(9) . . . . ?
Dy1 O5 C12 C11 -171.7(5) . . . . ?
O7 N5 C34 C37 48.4(6) . . . . ?
C32 N5 C34 C37 -141.4(4) . . . . ?
O7 N5 C34 C38 -71.6(5) . . . . ?
C32 N5 C34 C38 98.5(5) . . . . ?
O7 N5 C34 C33 170.2(4) . . . . ?
C32 N5 C34 C33 -19.7(5) . . . . ?
O10 N4 C25 N3 -170.8(10) . . . . ?
C27 N4 C25 N3 0.2(9) . . . . ?
O10 N4 C25 C21 12.6(13) . . . . ?
C27 N4 C25 C21 -176.5(6) . . . . ?
O9A N3 C25 N4 162.2(19) . . . . ?
O9 N3 C25 N4 -152.4(12) . . . . ?
C26A N3 C25 N4 -27.7(12) . . . . ?
C26B N3 C25 N4 10.8(9) . . . . ?
O9A N3 C25 C21 -21(2) . . . . ?
O9 N3 C25 C21 24.3(15) . . . . ?
C26A N3 C25 C21 149.0(9) . . . . ?
C26B N3 C25 C21 -172.5(6) . . . . ?
C22 C21 C25 N4 14.7(8) . . . . ?
C20 C21 C25 N4 -168.1(6) . . . . ?
C22 C21 C25 N3 -161.5(6) . . . . ?
C20 C21 C25 N3 15.7(9) . . . . ?
Dy1 O2 C4 C3 22.0(7) . . . . ?
Dy1 O2 C4 C5 -157.4(3) . . . . ?
C2 C3 C4 O2 6.6(8) . . . . ?
C2 C3 C4 C5 -174.0(4) . . . . ?
O2 C4 C5 F3A 134.3(15) . . . . ?
C3 C4 C5 F3A -45.2(15) . . . . ?
O2 C4 C5 F1 56.9(13) . . . . ?
C3 C4 C5 F1 -122.6(12) . . . . ?
O2 C4 C5 F1A 2.7(9) . . . . ?
C3 C4 C5 F1A -176.8(8) . . . . ?
O2 C4 C5 F2 -96.4(7) . . . . ?
C3 C4 C5 F2 84.1(7) . . . . ?
O2 C4 C5 F3 174.6(8) . . . . ?
C3 C4 C5 F3 -4.9(9) . . . . ?
O8 N6 C33 C35 -71.9(6) . . . . ?
C32 N6 C33 C35 102.4(5) . . . . ?
O8 N6 C33 C36 46.4(7) . . . . ?
C32 N6 C33 C36 -139.3(5) . . . . ?
O8 N6 C33 C34 167.7(5) . . . . ?
C32 N6 C33 C34 -18.0(5) . . . . ?
N5 C34 C33 C35 -93.1(5) . . . . ?
C37 C34 C33 C35 25.1(6) . . . . ?
C38 C34 C33 C35 154.9(5) . . . . ?
N5 C34 C33 N6 20.6(4) . . . . ?
C37 C34 C33 N6 138.8(4) . . . . ?
C38 C34 C33 N6 -91.4(5) . . . . ?
N5 C34 C33 C36 137.8(5) . . . . ?
C37 C34 C33 C36 -104.1(6) . . . . ?
C38 C34 C33 C36 25.7(6) . . . . ?
O6 C14 C13 C12 -1.0(10) . . . . ?
C15 C14 C13 C12 178.7(6) . . . . ?
O5 C12 C13 C14 1.9(10) . . . . ?
C11 C12 C13 C14 -177.8(7) . . . . ?
Dy1 O1 C2 C3 -20.6(7) . . . . ?
Dy1 O1 C2 C1 161.1(4) . . . . ?
C4 C3 C2 O1 -7.9(8) . . . . ?
C4 C3 C2 C1 170.3(5) . . . . ?
O10 N4 C27 C26B 159.8(9) . . . . ?
C25 N4 C27 C26B -12.4(10) . . . . ?
O10 N4 C27 C29 -65.8(12) . . . . ?
C25 N4 C27 C29 122.0(9) . . . . ?
O10 N4 C27 C28 34.7(11) . . . . ?
C25 N4 C27 C28 -137.5(9) . . . . ?
O10 N4 C27 C26A -166.4(9) . . . . ?
C25 N4 C27 C26A 21.4(9) . . . . ?
N4 C27 C26B C31A -104.4(10) . . . . ?
C29 C27 C26B C31A 130.2(12) . . . . ?
C28 C27 C26B C31A 12.3(14) . . . . ?
N4 C27 C26B C30 138.8(11) . . . . ?
C29 C27 C26B C30 13.3(17) . . . . ?
C28 C27 C26B C30 -104.6(14) . . . . ?
N4 C27 C26B N3 16.6(9) . . . . ?
C29 C27 C26B N3 -108.8(10) . . . . ?
C28 C27 C26B N3 133.2(9) . . . . ?
C25 N3 C26B C27 -17.8(10) . . . . ?
O9 N3 C26B C27 143.9(15) . . . . ?
C25 N3 C26B C31A 106.2(11) . . . . ?
O9 N3 C26B C31A -92.1(17) . . . . ?
C25 N3 C26B C30 -158.0(8) . . . . ?
O9 N3 C26B C30 3.7(17) . . . . ?
O9A N3 C26A C30 -32(2) . . . . ?
C25 N3 C26A C30 156.2(14) . . . . ?
O9A N3 C26A C31B 99(2) . . . . ?
C25 N3 C26A C31B -72.5(19) . . . . ?
O9A N3 C26A C27 -153.8(16) . . . . ?
C25 N3 C26A C27 34.8(11) . . . . ?
N4 C27 C26A C30 -150.0(12) . . . . ?
C29 C27 C26A C30 99.5(13) . . . . ?
C28 C27 C26A C30 -9(2) . . . . ?
N4 C27 C26A C31B 93.5(13) . . . . ?
C29 C27 C26A C31B -17.0(15) . . . . ?
C28 C27 C26A C31B -125.1(19) . . . . ?
N4 C27 C26A N3 -29.3(9) . . . . ?
C29 C27 C26A N3 -139.8(9) . . . . ?
C28 C27 C26A N3 112.0(17) . . . . ?

_refine_diff_density_max         1.220
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.105



####################################################################### 
# 
# 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_complex2
_database_code_depnum_ccdc_archive 'CCDC 1542723'
_audit_update_record             
;
2017-07-21 deposited with the CCDC.
2017-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H44 Cl2 F9 N6 O10 Tb'
_chemical_formula_sum            'C39 H44 Cl2 F9 N6 O10 Tb'
_chemical_formula_weight         1157.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0730 0.0530 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1470 9.1890 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.3578(3)
_cell_length_b                   21.8234(4)
_cell_length_c                   19.0928(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.349(2)
_cell_angle_gamma                90
_cell_volume                     4728.48(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    13460
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      78.0

_exptl_crystal_description       Prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_F_000             2320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    9.244
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.228
_exptl_absorpt_correction_T_max  0.236
_exptl_absorpt_process_details   CrystalClear
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40346
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.077
_diffrn_reflns_theta_max         79.116
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10007
_reflns_number_gt                7206
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
DFIX 1.5 0.01 C30A C26B
DFIX 1.36 0.001 C15 F8
DFIX 1.36 0.001 F9 C15
DFIX 1.22 0.001 O10 N4
DFIX 1.36 0.001 C15 F7
DFIX 1.38 0.01 C10 F6A
DFIX 1.383 0.01 C10 F5
DFIX 1.562 0.001 C26B C27
DFIX 1.4 0.01 C10 F4
DFIX 1.4 0.01 C10 F4A
DFIX 1.4 0.01 C10 F6B
DFIX 1.4 0.01 F6A C10
DFIX 1.4 0.01 F5 C10
DFIX 2.3 0.01 C31 C30B
DFIX 1.4 0.01 C30B C26A
DFIX 2 0.01 H28c H30c
DFIX 2 0.01 H29a H30d
DFIX 2 0.01 H29c H28a
DFIX 2 0.01 H29a H30f
DELU C27 C29
DELU C27 C28
DELU C31 C26B
DELU N4 O10
DELU C26B C30A
DELU 0.001 0.001 F8 C15
DELU 0.001 0.001 F9 C15
DELU 0.001 0.001 O10 N4
DELU 0.001 0.001 F7 C15
DELU 0.001 0.001 N3 O9
DELU 0.001 0.001 C26B N3
ISOR 0.01 0.01 C26B C29
ISOR 0.01 0.01 C28
ISOR 0.01 0.01 C31
ISOR 0.01 0.01 C26B
ISOR 0.01 0.01 C30A
ISOR 0.01 0.01 C35
ISOR 0.01 0.01 O9
ISOR 0.01 0.01 O9A
ISOR 0.01 0.01 F4
ISOR 0.01 0.01 F6B
ISOR 0.01 0.01 C26A
 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.
;

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10007
_refine_ls_number_parameters     637
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0679
_refine_ls_wR_factor_ref         0.1946
_refine_ls_wR_factor_gt          0.1786
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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 0.78657(3) 0.28272(2) 0.09573(2) 0.05178(14) Uani 1 1 d . . . . .
O3 O 0.5943(4) 0.28189(19) 0.0451(2) 0.0637(11) Uani 1 1 d . . . . .
O4 O 0.7222(4) 0.38412(19) 0.0787(2) 0.0642(11) Uani 1 1 d . . . . .
O7 O 0.9626(4) 0.22783(17) 0.1302(2) 0.0587(10) Uani 1 1 d . . . . .
N2 N 0.8158(5) 0.3190(2) -0.1416(2) 0.0558(12) Uani 1 1 d . . . . .
O6 O 0.7557(4) 0.17990(18) 0.0627(2) 0.0625(11) Uani 1 1 d . . . . .
N1 N 0.8099(5) 0.2814(2) -0.0347(2) 0.0584(13) Uani 1 1 d . . . . .
N5 N 1.0130(5) 0.1773(2) 0.1125(2) 0.0558(12) Uani 1 1 d . . . . .
O5 O 0.6708(4) 0.2384(2) 0.1814(2) 0.0601(10) Uani 1 1 d . . . . .
O2 O 0.9493(4) 0.34569(19) 0.0714(2) 0.0599(10) Uani 1 1 d . . . . .
C23 C 0.9122(6) 0.1092(3) 0.1955(3) 0.0539(14) Uani 1 1 d . . . . .
O1 O 0.8463(4) 0.32788(19) 0.2025(2) 0.0605(11) Uani 1 1 d . . . . .
C19 C 0.8266(6) 0.3626(3) -0.1972(3) 0.0541(14) Uani 1 1 d . . . . .
C17 C 0.7818(7) 0.2358(3) -0.0828(3) 0.0644(17) Uani 1 1 d . . . . .
H17 H 0.7620 0.1957 -0.0716 0.077 Uiso 1 1 calc R U . . .
C16 C 0.8297(6) 0.3305(3) -0.0726(3) 0.0576(15) Uani 1 1 d . . . . .
H16 H 0.8507 0.3685 -0.0539 0.069 Uiso 1 1 calc R U . . .
C32 C 0.9938(6) 0.1219(3) 0.1394(3) 0.0562(14) Uani 1 1 d . . . . .
C18 C 0.7873(7) 0.2582(3) -0.1488(3) 0.0659(18) Uani 1 1 d . . . . .
H18 H 0.7745 0.2367 -0.1905 0.079 Uiso 1 1 calc R U . . .
O8 O 1.0692(6) 0.0242(2) 0.1222(3) 0.0925(17) Uani 1 1 d . . . . .
C22 C 0.8531(6) 0.0533(3) 0.1966(3) 0.0546(14) Uani 1 1 d . . . . .
H22 H 0.8634 0.0246 0.1614 0.066 Uiso 1 1 calc R U . . .
C4 C 1.0030(7) 0.3864(3) 0.1075(3) 0.0653(17) Uani 1 1 d . . . . .
N6 N 1.0649(6) 0.0812(2) 0.1090(3) 0.0639(14) Uani 1 1 d . . . . .
C24 C 0.8976(6) 0.3478(3) -0.2522(3) 0.0550(14) Uani 1 1 d . . . . .
H24 H 0.9347 0.3099 -0.2538 0.066 Uiso 1 1 calc R U . . .
C36 C 1.0953(8) 0.2191(3) 0.0046(4) 0.075(2) Uani 1 1 d . . . . .
H36A H 1.0235 0.2068 -0.0196 0.113 Uiso 1 1 calc R U . . .
H36B H 1.1595 0.2156 -0.0263 0.113 Uiso 1 1 calc R U . . .
H36C H 1.0885 0.2609 0.0197 0.113 Uiso 1 1 calc R U . . .
C21 C 0.7782(6) 0.0407(3) 0.2509(3) 0.0567(15) Uani 1 1 d . . . . .
C20 C 0.7666(6) 0.4167(3) -0.1950(3) 0.0568(14) Uani 1 1 d . . . . .
H20 H 0.7185 0.4252 -0.1580 0.068 Uiso 1 1 calc R U . . .
C12 C 0.6046(7) 0.1922(3) 0.1838(4) 0.0678(17) Uani 1 1 d . . . . .
C9 C 0.5417(7) 0.3186(3) 0.0036(3) 0.0661(17) Uani 1 1 d . . . . .
C35 C 1.2200(7) 0.2035(4) 0.1137(4) 0.0739(19) Uani 1 1 d . U . . .
H35A H 1.2045 0.2453 0.1257 0.111 Uiso 1 1 calc R U . . .
H35B H 1.2917 0.2012 0.0889 0.111 Uiso 1 1 calc R U . . .
H35C H 1.2279 0.1794 0.1558 0.111 Uiso 1 1 calc R U . . .
C14 C 0.6778(7) 0.1417(3) 0.0789(4) 0.0701(19) Uani 1 1 d . . . . .
C7 C 0.6542(7) 0.4109(3) 0.0345(4) 0.0680(18) Uani 1 1 d . . . . .
C13 C 0.6012(7) 0.1443(3) 0.1344(4) 0.0711(19) Uani 1 1 d . . . . .
H13 H 0.5461 0.1131 0.1388 0.085 Uiso 1 1 calc R U . . .
F8 F 0.7731(6) 0.0595(3) 0.0280(4) 0.149(3) Uani 1 1 d D U . . .
C5 C 1.0886(9) 0.4223(4) 0.0646(4) 0.084(2) Uani 1 1 d . . . . .
C2 C 0.9152(8) 0.3703(3) 0.2213(4) 0.074(2) Uani 1 1 d . . . . .
C34 C 1.1179(6) 0.1786(3) 0.0673(3) 0.0618(15) Uani 1 1 d . . . . .
C3 C 0.9917(8) 0.4013(4) 0.1767(4) 0.079(2) Uani 1 1 d . . . . .
H3 H 1.0367 0.4335 0.1953 0.095 Uiso 1 1 calc R U . . .
N4 N 0.7251(7) -0.0624(3) 0.2067(3) 0.094(2) Uani 1 1 d D U . . .
C11 C 0.5215(8) 0.1877(4) 0.2439(5) 0.088(2) Uani 1 1 d . . . . .
H11A H 0.5611 0.2016 0.2864 0.132 Uiso 1 1 calc R U . . .
H11B H 0.4974 0.1459 0.2494 0.132 Uiso 1 1 calc R U . . .
H11C H 0.4534 0.2128 0.2339 0.132 Uiso 1 1 calc R U . . .
C8 C 0.5677(7) 0.3799(3) -0.0072(4) 0.0696(18) Uani 1 1 d . . . . .
H8 H 0.5270 0.4012 -0.0428 0.084 Uiso 1 1 calc R U . . .
C25 C 0.7090(7) -0.0162(3) 0.2473(3) 0.0668(18) Uani 1 1 d . . . . .
C6 C 0.6649(9) 0.4797(3) 0.0297(5) 0.096(3) Uani 1 1 d . . . . .
H6A H 0.6250 0.4983 0.0677 0.144 Uiso 1 1 calc R U . . .
H6B H 0.6299 0.4935 -0.0141 0.144 Uiso 1 1 calc R U . . .
H6C H 0.7466 0.4910 0.0326 0.144 Uiso 1 1 calc R U . . .
C15 C 0.6692(6) 0.0890(3) 0.0361(3) 0.0995(19) Uani 1 1 d D U . . .
C27 C 0.6389(10) -0.1123(4) 0.2115(5) 0.105(3) Uani 1 1 d D U . . .
C33 C 1.1308(7) 0.1093(3) 0.0501(3) 0.0653(17) Uani 1 1 d . . . . .
N3 N 0.6124(9) -0.0269(4) 0.2836(4) 0.120(3) Uani 1 1 d . U . . .
F1 F 1.0419(7) 0.4397(3) 0.0044(3) 0.139(3) Uani 1 1 d . . . . .
F2 F 1.1325(7) 0.4716(3) 0.0966(3) 0.158(3) Uani 1 1 d . . . . .
C38 C 1.0669(9) 0.0887(4) -0.0161(4) 0.088(2) Uani 1 1 d . . . . .
H38A H 1.0619 0.0448 -0.0166 0.133 Uiso 1 1 calc R U . . .
H38B H 1.1090 0.1023 -0.0558 0.133 Uiso 1 1 calc R U . . .
H38C H 0.9889 0.1058 -0.0183 0.133 Uiso 1 1 calc R U . . .
C1 C 0.9104(11) 0.3895(5) 0.2975(4) 0.115(4) Uani 1 1 d . . . . .
H1A H 0.8297 0.3920 0.3103 0.173 Uiso 1 1 calc R U . . .
H1B H 0.9470 0.4289 0.3036 0.173 Uiso 1 1 calc R U . . .
H1C H 0.9513 0.3599 0.3266 0.173 Uiso 1 1 calc R U . . .
O10 O 0.8090(10) -0.0713(5) 0.1700(7) 0.229(7) Uani 1 1 d D U . . .
F3 F 1.1780(7) 0.3879(4) 0.0482(4) 0.148(3) Uani 1 1 d . . . . .
C37 C 1.2549(8) 0.0852(4) 0.0526(6) 0.098(3) Uani 1 1 d . . . . .
H37A H 1.2896 0.0908 0.0988 0.147 Uiso 1 1 calc R U . . .
H37B H 1.3002 0.1071 0.0194 0.147 Uiso 1 1 calc R U . . .
H37C H 1.2541 0.0424 0.0411 0.147 Uiso 1 1 calc R U . . .
O9 O 0.5434(18) 0.0195(10) 0.3143(11) 0.124(5) Uani 0.63(4) 1 d . U P A 1
C26B C 0.5676(13) -0.0935(7) 0.2764(6) 0.078(3) Uani 0.5 1 d D U P A 1
C31 C 0.4469(14) -0.0985(8) 0.2926(9) 0.175(6) Uani 1 1 d D U . . .
H31A H 0.4220 -0.1403 0.2875 0.263 Uiso 0.5 1 calc R U P A 1
H31B H 0.4002 -0.0730 0.2613 0.263 Uiso 0.5 1 calc R U P A 1
H31C H 0.4371 -0.0854 0.3400 0.263 Uiso 0.5 1 calc R U P A 1
H31D H 0.3815 -0.1189 0.2693 0.263 Uiso 0.5 1 calc R U P A 2
H31E H 0.4182 -0.0688 0.3249 0.263 Uiso 0.5 1 calc R U P A 2
H31F H 0.4949 -0.1280 0.3178 0.263 Uiso 0.5 1 calc R U P A 2
C29 C 0.5841(15) -0.1246(8) 0.1432(8) 0.176(6) Uani 1 1 d . U . . .
H29A H 0.5665 -0.0866 0.1197 0.265 Uiso 1 1 calc DR U . . .
H29B H 0.5125 -0.1472 0.1486 0.265 Uiso 1 1 calc R U . . .
H29C H 0.6369 -0.1482 0.1159 0.265 Uiso 1 1 calc DR U . . .
F9 F 0.5977(9) 0.0419(3) 0.0535(4) 0.185(4) Uani 1 1 d D U . . .
C28 C 0.7126(18) -0.1714(9) 0.2163(11) 0.210(7) Uani 1 1 d . U . . .
H28A H 0.7716 -0.1703 0.1817 0.316 Uiso 1 1 calc DR U . . .
H28B H 0.6622 -0.2061 0.2080 0.316 Uiso 1 1 calc R U . . .
H28C H 0.7500 -0.1745 0.2622 0.316 Uiso 1 1 calc DR U . . .
F7 F 0.6439(11) 0.1001(3) -0.0329(3) 0.200(5) Uani 1 1 d D U . . .
C30A C 0.608(2) -0.1347(8) 0.3348(9) 0.102(5) Uani 0.5 1 d D U P A 1
H30A H 0.5929 -0.1765 0.3217 0.153 Uiso 0.5 1 calc R U P A 1
H30B H 0.5656 -0.1251 0.3759 0.153 Uiso 0.5 1 calc R U P A 1
H30C H 0.6907 -0.1290 0.3444 0.153 Uiso 0.5 1 calc DR U P A 1
O9A O 0.593(3) -0.0046(11) 0.3422(13) 0.088(8) Uani 0.37(4) 1 d . U P A 2
C10 C 0.4443(7) 0.2930(4) -0.0365(4) 0.088(2) Uani 1 1 d D . . . .
F5 F 0.3397(7) 0.3032(5) -0.0069(5) 0.184(4) Uani 1 1 d D . . . .
F4 F 0.459(4) 0.287(2) -0.1074(8) 0.107(12) Uani 0.24(4) 1 d D U P B 1
F6B F 0.483(2) 0.2469(11) -0.0793(13) 0.110(9) Uani 0.30(3) 1 d D U P B 2
F4A F 0.4099(16) 0.3237(12) -0.0962(7) 0.162(10) Uani 0.76(4) 1 d D . P B 2
F6A F 0.4248(12) 0.2311(4) -0.0294(8) 0.138(7) Uani 0.70(3) 1 d D . P B 1
C30B C 0.440(2) -0.0435(11) 0.1907(10) 0.153(11) Uani 0.5 1 d D . P A 2
H30D H 0.4862 -0.0158 0.1640 0.230 Uiso 0.5 1 calc DR U P A 2
H30E H 0.3764 -0.0215 0.2108 0.230 Uiso 0.5 1 calc R U P A 2
H30F H 0.4086 -0.0752 0.1605 0.230 Uiso 0.5 1 calc DR U P A 2
C26A C 0.512(2) -0.0700(11) 0.2448(11) 0.117(7) Uani 0.5 1 d D U 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
Tb1 O1 2.339(4) . ?
Tb1 O4 2.349(4) . ?
Tb1 O5 2.349(4) . ?
Tb1 O3 2.352(5) . ?
Tb1 O6 2.353(4) . ?
Tb1 O2 2.364(4) . ?
Tb1 O7 2.400(4) . ?
Tb1 N1 2.515(5) . ?
O3 C9 1.259(8) . ?
O4 C7 1.263(8) . ?
O7 N5 1.293(6) . ?
N2 C16 1.343(7) . ?
N2 C18 1.372(8) . ?
N2 C19 1.433(7) . ?
O6 C14 1.263(9) . ?
N1 C16 1.319(7) . ?
N1 C17 1.382(8) . ?
N5 C32 1.335(7) . ?
N5 C34 1.500(8) . ?
O5 C12 1.260(9) . ?
O2 C4 1.265(8) . ?
C23 C24 1.385(8) 4_566 ?
C23 C22 1.393(8) . ?
C23 C32 1.472(8) . ?
O1 C2 1.255(8) . ?
C19 C20 1.365(8) . ?
C19 C24 1.388(8) . ?
C17 C18 1.356(8) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C32 N6 1.348(8) . ?
C18 H18 0.9300 . ?
O8 N6 1.269(7) . ?
C22 C21 1.394(8) . ?
C22 H22 0.9300 . ?
C4 C3 1.373(10) . ?
C4 C5 1.515(11) . ?
N6 C33 1.506(8) . ?
C24 C23 1.385(8) 4_565 ?
C24 H24 0.9300 . ?
C36 C34 1.501(9) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C21 C20 1.400(8) 4_566 ?
C21 C25 1.472(9) . ?
C20 C21 1.400(8) 4_565 ?
C20 H20 0.9300 . ?
C12 C13 1.408(10) . ?
C12 C11 1.518(10) . ?
C9 C8 1.389(10) . ?
C9 C10 1.433(11) . ?
C35 C34 1.530(10) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C14 C13 1.400(11) . ?
C14 C15 1.412(9) . ?
C7 C8 1.411(11) . ?
C7 C6 1.509(10) . ?
C13 H13 0.9300 . ?
F8 C15 1.3590(10) . ?
C5 F1 1.303(10) . ?
C5 F3 1.311(11) . ?
C5 F2 1.323(9) . ?
C2 C3 1.413(11) . ?
C2 C1 1.517(10) . ?
C34 C33 1.557(9) . ?
C3 H3 0.9300 . ?
N4 O10 1.2198(10) . ?
N4 C25 1.290(9) . ?
N4 C27 1.470(11) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C8 H8 0.9300 . ?
C25 N3 1.342(10) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C15 F7 1.3587(10) . ?
C15 F9 1.3589(10) . ?
C27 C29 1.448(15) . ?
C27 C28 1.54(2) . ?
C27 C26B 1.5615(10) . ?
C27 C26A 1.85(3) . ?
C33 C38 1.501(10) . ?
C33 C37 1.503(11) . ?
N3 O9A 1.249(18) . ?
N3 O9 1.42(2) . ?
N3 C26B 1.545(17) . ?
N3 C26A 1.63(2) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C26B C31 1.422(19) . ?
C26B C30A 1.489(10) . ?
C31 C26A 1.35(2) . ?
C31 H31A 0.9609 . ?
C31 H31B 0.9603 . ?
C31 H31C 0.9608 . ?
C31 H31D 0.9768 . ?
C31 H31E 0.9765 . ?
C31 H31F 0.9765 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30A H30A 0.9600 . ?
C30A H30B 0.9600 . ?
C30A H30C 0.9600 . ?
C10 F5 1.355(6) . ?
C10 F4A 1.365(9) . ?
C10 F6A 1.375(6) . ?
C10 F4 1.376(10) . ?
C10 F6B 1.380(10) . ?
C30B C26A 1.413(10) . ?
C30B H30D 0.9600 . ?
C30B H30E 0.9600 . ?
C30B H30F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O4 78.53(15) . . ?
O1 Tb1 O5 73.55(15) . . ?
O4 Tb1 O5 107.70(17) . . ?
O1 Tb1 O3 126.34(16) . . ?
O4 Tb1 O3 70.84(16) . . ?
O5 Tb1 O3 75.31(16) . . ?
O1 Tb1 O6 132.07(14) . . ?
O4 Tb1 O6 144.98(17) . . ?
O5 Tb1 O6 73.31(15) . . ?
O3 Tb1 O6 75.91(16) . . ?
O1 Tb1 O2 74.06(15) . . ?
O4 Tb1 O2 70.53(16) . . ?
O5 Tb1 O2 147.19(14) . . ?
O3 Tb1 O2 130.07(15) . . ?
O6 Tb1 O2 127.64(16) . . ?
O1 Tb1 O7 76.28(15) . . ?
O4 Tb1 O7 139.42(16) . . ?
O5 Tb1 O7 95.01(15) . . ?
O3 Tb1 O7 149.10(14) . . ?
O6 Tb1 O7 73.20(16) . . ?
O2 Tb1 O7 72.24(15) . . ?
O1 Tb1 N1 146.01(16) . . ?
O4 Tb1 N1 85.35(16) . . ?
O5 Tb1 N1 140.31(16) . . ?
O3 Tb1 N1 74.13(18) . . ?
O6 Tb1 N1 75.16(15) . . ?
O2 Tb1 N1 72.39(16) . . ?
O7 Tb1 N1 98.36(16) . . ?
C9 O3 Tb1 131.5(5) . . ?
C7 O4 Tb1 134.9(4) . . ?
N5 O7 Tb1 136.6(4) . . ?
C16 N2 C18 107.3(5) . . ?
C16 N2 C19 126.3(5) . . ?
C18 N2 C19 126.4(4) . . ?
C14 O6 Tb1 131.4(5) . . ?
C16 N1 C17 105.1(5) . . ?
C16 N1 Tb1 124.2(4) . . ?
C17 N1 Tb1 129.5(4) . . ?
O7 N5 C32 126.2(5) . . ?
O7 N5 C34 120.3(5) . . ?
C32 N5 C34 112.6(5) . . ?
C12 O5 Tb1 134.9(4) . . ?
C4 O2 Tb1 131.7(4) . . ?
C24 C23 C22 120.7(5) 4_566 . ?
C24 C23 C32 119.7(5) 4_566 . ?
C22 C23 C32 119.6(5) . . ?
C2 O1 Tb1 135.6(4) . . ?
C20 C19 C24 122.0(5) . . ?
C20 C19 N2 119.5(5) . . ?
C24 C19 N2 118.4(5) . . ?
C18 C17 N1 109.9(6) . . ?
C18 C17 H17 125.1 . . ?
N1 C17 H17 125.1 . . ?
N1 C16 N2 111.8(5) . . ?
N1 C16 H16 124.1 . . ?
N2 C16 H16 124.1 . . ?
N5 C32 N6 108.8(5) . . ?
N5 C32 C23 124.6(5) . . ?
N6 C32 C23 126.6(5) . . ?
C17 C18 N2 106.0(5) . . ?
C17 C18 H18 127.0 . . ?
N2 C18 H18 127.0 . . ?
C23 C22 C21 119.5(5) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
O2 C4 C3 128.9(7) . . ?
O2 C4 C5 112.1(6) . . ?
C3 C4 C5 119.0(6) . . ?
O8 N6 C32 125.4(6) . . ?
O8 N6 C33 122.1(5) . . ?
C32 N6 C33 112.2(5) . . ?
C23 C24 C19 118.6(6) 4_565 . ?
C23 C24 H24 120.7 4_565 . ?
C19 C24 H24 120.7 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C22 C21 C20 119.8(5) . 4_566 ?
C22 C21 C25 118.2(5) . . ?
C20 C21 C25 121.9(6) 4_566 . ?
C19 C20 C21 119.3(6) . 4_565 ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 4_565 . ?
O5 C12 C13 124.8(7) . . ?
O5 C12 C11 118.0(7) . . ?
C13 C12 C11 117.2(7) . . ?
O3 C9 C8 127.4(7) . . ?
O3 C9 C10 115.1(7) . . ?
C8 C9 C10 117.4(7) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O6 C14 C13 128.5(6) . . ?
O6 C14 C15 115.4(7) . . ?
C13 C14 C15 116.1(6) . . ?
O4 C7 C8 123.2(6) . . ?
O4 C7 C6 116.9(7) . . ?
C8 C7 C6 119.9(7) . . ?
C14 C13 C12 122.4(7) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
F1 C5 F3 104.3(8) . . ?
F1 C5 F2 107.6(8) . . ?
F3 C5 F2 107.1(9) . . ?
F1 C5 C4 112.3(8) . . ?
F3 C5 C4 110.7(8) . . ?
F2 C5 C4 114.1(7) . . ?
O1 C2 C3 125.0(6) . . ?
O1 C2 C1 115.6(7) . . ?
C3 C2 C1 119.4(7) . . ?
N5 C34 C36 110.9(6) . . ?
N5 C34 C35 105.9(5) . . ?
C36 C34 C35 110.8(6) . . ?
N5 C34 C33 100.7(5) . . ?
C36 C34 C33 114.7(6) . . ?
C35 C34 C33 113.0(6) . . ?
C4 C3 C2 123.4(6) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
O10 N4 C25 127.1(8) . . ?
O10 N4 C27 117.1(8) . . ?
C25 N4 C27 115.4(7) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C8 C7 121.7(6) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
N4 C25 N3 108.3(6) . . ?
N4 C25 C21 126.8(7) . . ?
N3 C25 C21 124.7(7) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
F7 C15 F9 105.5(7) . . ?
F7 C15 F8 97.1(7) . . ?
F9 C15 F8 101.6(7) . . ?
F7 C15 C14 115.0(6) . . ?
F9 C15 C14 120.2(6) . . ?
F8 C15 C14 114.3(6) . . ?
C29 C27 N4 110.1(9) . . ?
C29 C27 C28 96.4(12) . . ?
N4 C27 C28 105.2(11) . . ?
C29 C27 C26B 123.1(11) . . ?
N4 C27 C26B 103.0(8) . . ?
C28 C27 C26B 118.1(11) . . ?
C29 C27 C26A 95.1(11) . . ?
N4 C27 C26A 100.6(10) . . ?
C28 C27 C26A 146.1(12) . . ?
C38 C33 C37 110.0(7) . . ?
C38 C33 N6 105.6(6) . . ?
C37 C33 N6 109.2(6) . . ?
C38 C33 C34 115.0(6) . . ?
C37 C33 C34 115.4(7) . . ?
N6 C33 C34 100.7(5) . . ?
O9A N3 C25 125.0(11) . . ?
C25 N3 O9 124.4(9) . . ?
C25 N3 C26B 113.0(7) . . ?
O9 N3 C26B 121.5(9) . . ?
O9A N3 C26A 119.0(14) . . ?
C25 N3 C26A 115.9(10) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C31 C26B C30A 93.4(13) . . ?
C31 C26B N3 111.6(11) . . ?
C30A C26B N3 114.3(13) . . ?
C31 C26B C27 133.5(13) . . ?
C30A C26B C27 106.4(12) . . ?
N3 C26B C27 97.9(8) . . ?
C26B C31 H31A 113.0 . . ?
C26B C31 H31B 109.3 . . ?
H31A C31 H31B 109.0 . . ?
C26B C31 H31C 106.1 . . ?
H31A C31 H31C 109.4 . . ?
H31B C31 H31C 109.9 . . ?
C26A C31 H31D 111.5 . . ?
C26A C31 H31E 111.3 . . ?
H31D C31 H31E 107.5 . . ?
C26A C31 H31F 111.3 . . ?
H31D C31 H31F 107.5 . . ?
H31E C31 H31F 107.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26B C30A H30A 109.4 . . ?
C26B C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C26B C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
F5 C10 F4A 92.4(12) . . ?
F5 C10 F6A 88.5(9) . . ?
F5 C10 F4 125(2) . . ?
F6A C10 F4 91.7(19) . . ?
F5 C10 F6B 132.6(13) . . ?
F4A C10 F6B 87.2(18) . . ?
F5 C10 C9 112.5(7) . . ?
F4A C10 C9 116.3(8) . . ?
F6A C10 C9 117.0(7) . . ?
F4 C10 C9 116.3(17) . . ?
F6B C10 C9 109.8(11) . . ?
C26A C30B H30D 109.5 . . ?
C26A C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C26A C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C31 C26A C30B 111.6(16) . . ?
C31 C26A N3 110.5(15) . . ?
C30B C26A N3 117.9(19) . . ?
C31 C26A C27 117.3(16) . . ?
C30B C26A C27 112.9(18) . . ?
N3 C26A C27 84.4(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O7 N5 C32 -88.1(7) . . . . ?
Tb1 O7 N5 C34 103.5(6) . . . . ?
C16 N2 C19 C20 -50.7(10) . . . . ?
C18 N2 C19 C20 128.0(7) . . . . ?
C16 N2 C19 C24 129.9(7) . . . . ?
C18 N2 C19 C24 -51.4(9) . . . . ?
C16 N1 C17 C18 1.1(9) . . . . ?
Tb1 N1 C17 C18 168.3(5) . . . . ?
C17 N1 C16 N2 0.1(8) . . . . ?
Tb1 N1 C16 N2 -168.0(4) . . . . ?
C18 N2 C16 N1 -1.2(8) . . . . ?
C19 N2 C16 N1 177.8(6) . . . . ?
O7 N5 C32 N6 -178.4(6) . . . . ?
C34 N5 C32 N6 -9.3(7) . . . . ?
O7 N5 C32 C23 -1.2(10) . . . . ?
C34 N5 C32 C23 168.0(6) . . . . ?
C24 C23 C32 N5 -34.3(10) 4_566 . . . ?
C22 C23 C32 N5 147.7(6) . . . . ?
C24 C23 C32 N6 142.5(7) 4_566 . . . ?
C22 C23 C32 N6 -35.6(10) . . . . ?
N1 C17 C18 N2 -1.8(9) . . . . ?
C16 N2 C18 C17 1.8(8) . . . . ?
C19 N2 C18 C17 -177.1(7) . . . . ?
C24 C23 C22 C21 0.2(10) 4_566 . . . ?
C32 C23 C22 C21 178.3(6) . . . . ?
Tb1 O2 C4 C3 9.2(12) . . . . ?
Tb1 O2 C4 C5 -169.8(5) . . . . ?
N5 C32 N6 O8 -179.8(7) . . . . ?
C23 C32 N6 O8 3.0(11) . . . . ?
N5 C32 N6 C33 -6.5(8) . . . . ?
C23 C32 N6 C33 176.3(6) . . . . ?
C20 C19 C24 C23 3.2(10) . . . 4_565 ?
N2 C19 C24 C23 -177.4(6) . . . 4_565 ?
C23 C22 C21 C20 -2.4(10) . . . 4_566 ?
C23 C22 C21 C25 174.6(6) . . . . ?
C24 C19 C20 C21 -1.1(10) . . . 4_565 ?
N2 C19 C20 C21 179.5(6) . . . 4_565 ?
Tb1 O5 C12 C13 14.3(11) . . . . ?
Tb1 O5 C12 C11 -165.3(5) . . . . ?
Tb1 O3 C9 C8 -22.7(10) . . . . ?
Tb1 O3 C9 C10 157.2(5) . . . . ?
Tb1 O6 C14 C13 -16.6(11) . . . . ?
Tb1 O6 C14 C15 165.1(4) . . . . ?
Tb1 O4 C7 C8 20.7(11) . . . . ?
Tb1 O4 C7 C6 -162.1(6) . . . . ?
O6 C14 C13 C12 -2.2(12) . . . . ?
C15 C14 C13 C12 176.1(6) . . . . ?
O5 C12 C13 C14 3.8(11) . . . . ?
C11 C12 C13 C14 -176.6(7) . . . . ?
O2 C4 C5 F1 46.6(10) . . . . ?
C3 C4 C5 F1 -132.5(9) . . . . ?
O2 C4 C5 F3 -69.5(9) . . . . ?
C3 C4 C5 F3 111.4(9) . . . . ?
O2 C4 C5 F2 169.5(8) . . . . ?
C3 C4 C5 F2 -9.6(13) . . . . ?
Tb1 O1 C2 C3 -7.0(13) . . . . ?
Tb1 O1 C2 C1 170.9(6) . . . . ?
O7 N5 C34 C36 -48.4(8) . . . . ?
C32 N5 C34 C36 141.7(6) . . . . ?
O7 N5 C34 C35 71.8(7) . . . . ?
C32 N5 C34 C35 -98.0(6) . . . . ?
O7 N5 C34 C33 -170.3(5) . . . . ?
C32 N5 C34 C33 19.9(7) . . . . ?
O2 C4 C3 C2 1.7(15) . . . . ?
C5 C4 C3 C2 -179.4(8) . . . . ?
O1 C2 C3 C4 -3.1(14) . . . . ?
C1 C2 C3 C4 179.1(9) . . . . ?
O3 C9 C8 C7 -6.4(12) . . . . ?
C10 C9 C8 C7 173.7(7) . . . . ?
O4 C7 C8 C9 7.9(11) . . . . ?
C6 C7 C8 C9 -169.2(8) . . . . ?
O10 N4 C25 N3 -173.8(13) . . . . ?
C27 N4 C25 N3 -0.9(11) . . . . ?
O10 N4 C25 C21 10.1(17) . . . . ?
C27 N4 C25 C21 -177.0(7) . . . . ?
C22 C21 C25 N4 14.5(11) . . . . ?
C20 C21 C25 N4 -168.6(7) 4_566 . . . ?
C22 C21 C25 N3 -161.0(8) . . . . ?
C20 C21 C25 N3 15.9(12) 4_566 . . . ?
O6 C14 C15 F7 -59.6(10) . . . . ?
C13 C14 C15 F7 121.8(8) . . . . ?
O6 C14 C15 F9 172.6(8) . . . . ?
C13 C14 C15 F9 -6.0(11) . . . . ?
O6 C14 C15 F8 51.5(8) . . . . ?
C13 C14 C15 F8 -127.1(7) . . . . ?
O10 N4 C27 C29 -62.4(16) . . . . ?
C25 N4 C27 C29 123.9(11) . . . . ?
O10 N4 C27 C28 40.3(15) . . . . ?
C25 N4 C27 C28 -133.3(11) . . . . ?
O10 N4 C27 C26B 164.7(12) . . . . ?
C25 N4 C27 C26B -9.0(12) . . . . ?
O10 N4 C27 C26A -162.0(12) . . . . ?
C25 N4 C27 C26A 24.4(11) . . . . ?
O8 N6 C33 C38 71.8(9) . . . . ?
C32 N6 C33 C38 -101.8(7) . . . . ?
O8 N6 C33 C37 -46.4(9) . . . . ?
C32 N6 C33 C37 140.0(7) . . . . ?
O8 N6 C33 C34 -168.3(7) . . . . ?
C32 N6 C33 C34 18.1(7) . . . . ?
N5 C34 C33 C38 92.1(7) . . . . ?
C36 C34 C33 C38 -27.0(9) . . . . ?
C35 C34 C33 C38 -155.3(7) . . . . ?
N5 C34 C33 C37 -138.2(7) . . . . ?
C36 C34 C33 C37 102.7(8) . . . . ?
C35 C34 C33 C37 -25.6(9) . . . . ?
N5 C34 C33 N6 -20.8(6) . . . . ?
C36 C34 C33 N6 -139.9(6) . . . . ?
C35 C34 C33 N6 91.7(7) . . . . ?
N4 C25 N3 O9A 154(2) . . . . ?
C21 C25 N3 O9A -30(3) . . . . ?
N4 C25 N3 O9 -157.2(15) . . . . ?
C21 C25 N3 O9 19.1(19) . . . . ?
N4 C25 N3 C26B 11.1(12) . . . . ?
C21 C25 N3 C26B -172.7(8) . . . . ?
N4 C25 N3 C26A -29.1(14) . . . . ?
C21 C25 N3 C26A 147.1(10) . . . . ?
C25 N3 C26B C31 -158.8(11) . . . . ?
O9 N3 C26B C31 10(2) . . . . ?
C25 N3 C26B C30A 96.8(13) . . . . ?
O9 N3 C26B C30A -94.7(19) . . . . ?
C25 N3 C26B C27 -15.3(13) . . . . ?
O9 N3 C26B C27 153.2(15) . . . . ?
C29 C27 C26B C31 19(2) . . . . ?
N4 C27 C26B C31 143.3(16) . . . . ?
C28 C27 C26B C31 -101.4(19) . . . . ?
C29 C27 C26B C30A 129.9(15) . . . . ?
N4 C27 C26B C30A -105.3(13) . . . . ?
C28 C27 C26B C30A 10.0(18) . . . . ?
C29 C27 C26B N3 -111.7(13) . . . . ?
N4 C27 C26B N3 13.1(11) . . . . ?
C28 C27 C26B N3 128.4(12) . . . . ?
O3 C9 C10 F5 95.6(9) . . . . ?
C8 C9 C10 F5 -84.5(10) . . . . ?
O3 C9 C10 F4A -159.6(15) . . . . ?
C8 C9 C10 F4A 20.3(17) . . . . ?
O3 C9 C10 F6A -4.7(12) . . . . ?
C8 C9 C10 F6A 175.2(10) . . . . ?
O3 C9 C10 F4 -111(2) . . . . ?
C8 C9 C10 F4 68(2) . . . . ?
O3 C9 C10 F6B -62.7(16) . . . . ?
C8 C9 C10 F6B 117.3(16) . . . . ?
O9A N3 C26A C31 -29(3) . . . . ?
C25 N3 C26A C31 154.1(14) . . . . ?
O9A N3 C26A C30B 101(3) . . . . ?
C25 N3 C26A C30B -76(2) . . . . ?
O9A N3 C26A C27 -146(2) . . . . ?
C25 N3 C26A C27 37.0(12) . . . . ?
C29 C27 C26A C31 106.9(17) . . . . ?
N4 C27 C26A C31 -141.5(15) . . . . ?
C28 C27 C26A C31 -3(3) . . . . ?
C29 C27 C26A C30B -25(2) . . . . ?
N4 C27 C26A C30B 86.6(18) . . . . ?
C28 C27 C26A C30B -134(2) . . . . ?
C29 C27 C26A N3 -143.0(11) . . . . ?
N4 C27 C26A N3 -31.4(10) . . . . ?
C28 C27 C26A N3 108(2) . . . . ?

_refine_diff_density_max         1.070
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.114



