# 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 2022

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

data_complex2_twin5
_database_code_depnum_ccdc_archive 'CCDC 2155411'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H66 Dy2 N6 O11'
_chemical_formula_weight         1228.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.8976(5)
_cell_length_b                   10.7327(5)
_cell_length_c                   22.0512(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.464(3)
_cell_angle_gamma                90
_cell_volume                     2544.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    438
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      26.25

_exptl_crystal_description       Block
_exptl_crystal_colour            Bronze
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.977
_shelx_estimated_absorpt_T_min   0.587
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4673
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5922
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.873
_diffrn_reflns_theta_max         27.190
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5922
_reflns_number_gt                4968
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+18.6850P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5922
_refine_ls_number_parameters     310
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1465
_refine_ls_wR_factor_gt          0.1353
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.046
_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
Dy Dy 0.1251(3) 0.4809(3) 0.07332(13) 0.0360(13) Uani 0.5 1 d . . P A 1
Dy1 Dy 0.1242(2) 0.4819(2) 0.07379(7) 0.0127(7) Uani 0.5 1 d . U P A 2
O1 O 0.0585(5) 0.5935(5) -0.0158(2) 0.0244(11) Uani 1 1 d . . . . .
O2 O 0.2373(6) 0.6651(5) 0.0887(2) 0.0304(13) Uani 1 1 d . . . . .
O3 O 0.3082(5) 0.4377(5) 0.1420(3) 0.0305(13) Uani 1 1 d . . . . .
O4 O -0.0075(6) 0.6234(5) 0.1116(3) 0.0318(13) Uani 1 1 d . . . . .
O5 O 0.0555(6) 0.3898(5) 0.1580(2) 0.0298(12) Uani 1 1 d . . . . .
N1 N 0.2814(6) 0.4495(6) -0.0005(3) 0.0246(14) Uani 1 1 d . . . . .
N2 N 0.1492(6) 0.2399(6) 0.0723(3) 0.0275(14) Uani 1 1 d D . . . .
C1 C 0.1250(7) 0.6787(7) -0.0394(3) 0.0239(16) Uani 1 1 d . . . . .
C2 C 0.2423(7) 0.6489(7) -0.0544(4) 0.0243(16) Uani 1 1 d . . . . .
C3 C 0.3042(8) 0.7384(8) -0.0852(4) 0.0299(18) Uani 1 1 d . . . . .
H3 H 0.381197 0.716795 -0.097358 0.036 Uiso 1 1 calc R U . . .
C4 C 0.2569(8) 0.8560(7) -0.0983(4) 0.0327(19) Uani 1 1 d . . . . .
C5 C 0.1426(8) 0.8853(7) -0.0808(4) 0.0319(18) Uani 1 1 d . . . . .
H5 H 0.109172 0.966509 -0.088728 0.038 Uiso 1 1 calc R U . . .
C6 C 0.0768(7) 0.7988(7) -0.0520(4) 0.0253(16) Uani 1 1 d . . . . .
C7 C 0.3248(11) 0.9491(9) -0.1321(6) 0.054(3) Uani 1 1 d . . . . .
H7A H 0.404123 0.913322 -0.138931 0.080 Uiso 1 1 calc R U . . .
H7B H 0.340551 1.025156 -0.107439 0.080 Uiso 1 1 calc R U . . .
H7C H 0.273816 0.969160 -0.171734 0.080 Uiso 1 1 calc R U . . .
C8 C 0.3047(8) 0.5291(7) -0.0396(4) 0.0276(17) Uani 1 1 d . . . . .
H8 H 0.369831 0.508876 -0.061682 0.033 Uiso 1 1 calc R U . . .
C9 C 0.3739(8) 0.3463(7) 0.0088(4) 0.0324(19) Uani 1 1 d . . . . .
H9A H 0.430480 0.360275 0.048151 0.039 Uiso 1 1 calc R U . . .
H9B H 0.424651 0.349733 -0.024519 0.039 Uiso 1 1 calc R U . . .
C10 C 0.3177(8) 0.2158(7) 0.0098(4) 0.0303(18) Uani 1 1 d . . . . .
H10A H 0.248214 0.208548 -0.025089 0.036 Uiso 1 1 calc R U . . .
H10B H 0.381717 0.154056 0.003223 0.036 Uiso 1 1 calc R U . . .
C11 C 0.2696(8) 0.1823(7) 0.0684(4) 0.0295(18) Uani 1 1 d . . . . .
H11A H 0.261335 0.090621 0.070717 0.035 Uiso 1 1 calc R U . . .
H11B H 0.331125 0.209251 0.104186 0.035 Uiso 1 1 calc R U . . .
C12 C 0.0445(8) 0.1720(7) 0.0335(4) 0.0308(18) Uani 1 1 d . . . . .
H12A H 0.041883 0.195262 -0.010111 0.037 Uiso 1 1 calc R U . . .
H12B H 0.059727 0.081221 0.037334 0.037 Uiso 1 1 calc R U . . .
C13 C 0.3518(8) 0.6898(8) 0.1035(4) 0.0314(18) Uani 1 1 d . . . . .
C14 C 0.4412(8) 0.6099(8) 0.1350(4) 0.0343(19) Uani 1 1 d . . . . .
H14 H 0.525356 0.636817 0.142648 0.041 Uiso 1 1 calc R U . . .
C15 C 0.4128(8) 0.4919(8) 0.1559(4) 0.0296(17) Uani 1 1 d . . . . .
C16 C 0.3902(9) 0.8201(8) 0.0882(5) 0.042(2) Uani 1 1 d . . . . .
H16A H 0.358593 0.838045 0.044864 0.063 Uiso 1 1 calc R U . . .
H16B H 0.481197 0.826144 0.095588 0.063 Uiso 1 1 calc R U . . .
H16C H 0.355777 0.880494 0.114193 0.063 Uiso 1 1 calc R U . . .
C17 C 0.5105(9) 0.4230(10) 0.1999(4) 0.046(2) Uani 1 1 d . . . . .
H17A H 0.492159 0.430542 0.241744 0.069 Uiso 1 1 calc R U . . .
H17B H 0.592548 0.459001 0.198131 0.069 Uiso 1 1 calc R U . . .
H17C H 0.510293 0.334891 0.188251 0.069 Uiso 1 1 calc R U . . .
C18 C -0.0797(8) 0.6228(8) 0.1509(4) 0.0307(18) Uani 1 1 d . . . . .
C19 C -0.0954(9) 0.5226(8) 0.1898(4) 0.038(2) Uani 1 1 d . . . . .
H19 H -0.154066 0.531010 0.217001 0.046 Uiso 1 1 calc R U . . .
C20 C -0.0296(9) 0.4123(9) 0.1904(4) 0.035(2) Uani 1 1 d . . . . .
C21 C -0.1560(10) 0.7374(9) 0.1558(5) 0.046(2) Uani 1 1 d . . . . .
H21A H -0.104004 0.811501 0.154494 0.069 Uiso 1 1 calc R U . . .
H21B H -0.188332 0.735790 0.194749 0.069 Uiso 1 1 calc R U . . .
H21C H -0.225606 0.739788 0.121485 0.069 Uiso 1 1 calc R U . . .
C22 C -0.0532(11) 0.3080(10) 0.2340(5) 0.052(3) Uani 1 1 d . . . . .
H22A H -0.074604 0.231315 0.210537 0.078 Uiso 1 1 calc R U . . .
H22B H -0.122184 0.331492 0.255164 0.078 Uiso 1 1 calc R U . . .
H22C H 0.021877 0.294214 0.264396 0.078 Uiso 1 1 calc R U . . .
O100 O 0.4188(16) 0.3932(15) 0.3832(10) 0.085(6) Uani 0.55 1 d G . P . .
H10C H 0.381302 0.321580 0.382798 0.127 Uiso 0.55 1 d G U P . .
H10D H 0.376046 0.434403 0.352859 0.127 Uiso 0.55 1 d G U P . .
C100 C 0.207500 0.716563 0.240600 0.127(7) Uani 1 1 d . . . . .
H10E H 0.282397 0.753370 0.228765 0.191 Uiso 1 1 calc R U . . .
H10F H 0.146946 0.698743 0.203608 0.191 Uiso 1 1 calc R U . . .
H10G H 0.171147 0.775128 0.266775 0.191 Uiso 1 1 calc R U . . .
C101 C 0.236747 0.613503 0.270700 0.127(7) Uani 1 1 d D . . . .
N100 N 0.241302 0.527400 0.296100 0.127(7) Uani 0.5 1 d . . P B 1
N101 N 0.313(2) 0.559(2) 0.2981(11) 0.127(7) Uani 0.5 1 d D . P B 2
H2 H 0.143(17) 0.226(18) 0.112(2) 0.153 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy O1 2.319(6) . ?
Dy O2 2.319(6) . ?
Dy O1 2.327(6) 3_565 ?
Dy O5 2.341(6) . ?
Dy O3 2.344(6) . ?
Dy O4 2.353(6) . ?
Dy N1 2.565(8) . ?
Dy N2 2.600(7) . ?
Dy Dy 3.893(6) 3_565 ?
Dy1 O2 2.315(6) . ?
Dy1 O1 2.320(5) . ?
Dy1 O1 2.327(5) 3_565 ?
Dy1 O5 2.332(6) . ?
Dy1 O4 2.334(6) . ?
Dy1 O3 2.349(6) . ?
Dy1 N1 2.582(7) . ?
Dy1 N2 2.612(7) . ?
O1 C1 1.327(9) . ?
O2 C13 1.265(10) . ?
O3 C15 1.272(10) . ?
O4 C18 1.263(11) . ?
O5 C20 1.285(11) . ?
N1 C8 1.268(10) . ?
N1 C9 1.489(10) . ?
N2 C11 1.466(10) . ?
N2 C12 1.497(10) . ?
N2 H2 0.900(11) . ?
C1 C6 1.402(10) . ?
C1 C2 1.408(11) . ?
C2 C3 1.411(10) . ?
C2 C8 1.466(11) . ?
C3 C4 1.376(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(12) . ?
C4 C7 1.510(12) . ?
C5 C6 1.388(11) . ?
C5 H5 0.9500 . ?
C6 C12 1.479(11) 3_565 ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 0.9500 . ?
C9 C10 1.531(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.516(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.395(13) . ?
C13 C16 1.514(12) . ?
C14 C15 1.399(12) . ?
C14 H14 0.9500 . ?
C15 C17 1.510(12) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.404(12) . ?
C18 C21 1.498(12) . ?
C19 C20 1.383(13) . ?
C19 H19 0.9500 . ?
C20 C22 1.524(12) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O100 H10C 0.8700 . ?
O100 H10D 0.8700 . ?
C100 C101 1.30232(4) . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C100 H10G 0.9800 . ?
C101 N100 1.07752(4) . ?
C101 N101 1.111(19) . ?

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 Dy O2 76.3(2) . . ?
O1 Dy O1 66.1(2) . 3_565 ?
O2 Dy O1 139.2(2) . 3_565 ?
O1 Dy O5 142.8(3) . . ?
O2 Dy O5 118.2(2) . . ?
O1 Dy O5 85.9(2) 3_565 . ?
O1 Dy O3 139.9(3) . . ?
O2 Dy O3 72.7(2) . . ?
O1 Dy O3 148.0(2) 3_565 . ?
O5 Dy O3 75.8(2) . . ?
O1 Dy O4 80.8(2) . . ?
O2 Dy O4 74.6(2) . . ?
O1 Dy O4 84.0(2) 3_565 . ?
O5 Dy O4 71.8(2) . . ?
O3 Dy O4 113.9(2) . . ?
O1 Dy N1 71.2(2) . . ?
O2 Dy N1 79.4(2) . . ?
O1 Dy N1 102.1(2) 3_565 . ?
O5 Dy N1 141.9(2) . . ?
O3 Dy N1 78.5(2) . . ?
O4 Dy N1 145.5(2) . . ?
O1 Dy N2 121.9(2) . . ?
O2 Dy N2 142.9(3) . . ?
O1 Dy N2 74.5(2) 3_565 . ?
O5 Dy N2 68.8(2) . . ?
O3 Dy N2 74.5(2) . . ?
O4 Dy N2 135.9(3) . . ?
N1 Dy N2 77.6(2) . . ?
O1 Dy Dy 33.14(13) . 3_565 ?
O2 Dy Dy 108.18(19) . 3_565 ?
O1 Dy Dy 33.00(13) 3_565 3_565 ?
O5 Dy Dy 115.6(2) . 3_565 ?
O3 Dy Dy 164.3(2) . 3_565 ?
O4 Dy Dy 80.91(18) . 3_565 ?
N1 Dy Dy 86.22(17) . 3_565 ?
N2 Dy Dy 98.92(19) . 3_565 ?
O2 Dy1 O1 76.40(19) . . ?
O2 Dy1 O1 139.5(2) . 3_565 ?
O1 Dy1 O1 66.1(2) . 3_565 ?
O2 Dy1 O5 118.7(2) . . ?
O1 Dy1 O5 143.3(2) . . ?
O1 Dy1 O5 86.1(2) 3_565 . ?
O2 Dy1 O4 75.0(2) . . ?
O1 Dy1 O4 81.2(2) . . ?
O1 Dy1 O4 84.4(2) 3_565 . ?
O5 Dy1 O4 72.3(2) . . ?
O2 Dy1 O3 72.7(2) . . ?
O1 Dy1 O3 139.5(2) . . ?
O1 Dy1 O3 147.6(2) 3_565 . ?
O5 Dy1 O3 75.9(2) . . ?
O4 Dy1 O3 114.4(2) . . ?
O2 Dy1 N1 79.1(2) . . ?
O1 Dy1 N1 70.9(2) . . ?
O1 Dy1 N1 101.6(2) 3_565 . ?
O5 Dy1 N1 141.4(2) . . ?
O4 Dy1 N1 145.6(2) . . ?
O3 Dy1 N1 78.1(2) . . ?
O2 Dy1 N2 142.4(2) . . ?
O1 Dy1 N2 121.4(2) . . ?
O1 Dy1 N2 74.3(2) 3_565 . ?
O5 Dy1 N2 68.7(2) . . ?
O4 Dy1 N2 136.3(2) . . ?
O3 Dy1 N2 74.2(2) . . ?
N1 Dy1 N2 77.1(2) . . ?
C1 O1 Dy 125.3(5) . . ?
C1 O1 Dy1 125.4(4) . . ?
C1 O1 Dy 119.9(4) . 3_565 ?
Dy O1 Dy 113.9(2) . 3_565 ?
C13 O2 Dy 133.7(5) . . ?
C13 O2 Dy1 134.0(5) . . ?
C15 O3 Dy 134.4(5) . . ?
C15 O3 Dy1 134.4(5) . . ?
C18 O4 Dy1 136.9(5) . . ?
C18 O4 Dy 137.0(5) . . ?
C20 O5 Dy1 136.0(5) . . ?
C20 O5 Dy 136.4(5) . . ?
C8 N1 C9 112.9(7) . . ?
C8 N1 Dy 124.8(5) . . ?
C9 N1 Dy 121.0(5) . . ?
C8 N1 Dy1 124.6(5) . . ?
C9 N1 Dy1 121.2(5) . . ?
C11 N2 C12 111.5(6) . . ?
C11 N2 Dy 120.8(5) . . ?
C12 N2 Dy 114.9(5) . . ?
C11 N2 Dy1 121.1(5) . . ?
C12 N2 Dy1 114.8(5) . . ?
C11 N2 H2 102(10) . . ?
C12 N2 H2 108(10) . . ?
Dy N2 H2 97(10) . . ?
Dy1 N2 H2 97(10) . . ?
O1 C1 C6 120.0(7) . . ?
O1 C1 C2 120.7(7) . . ?
C6 C1 C2 119.2(7) . . ?
C1 C2 C3 118.8(7) . . ?
C1 C2 C8 123.5(7) . . ?
C3 C2 C8 117.6(7) . . ?
C4 C3 C2 122.2(8) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 117.9(8) . . ?
C3 C4 C7 120.8(8) . . ?
C5 C4 C7 121.2(8) . . ?
C6 C5 C4 121.8(7) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C1 120.0(7) . . ?
C5 C6 C12 122.4(7) . 3_565 ?
C1 C6 C12 117.6(7) . 3_565 ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C2 127.3(8) . . ?
N1 C8 H8 116.4 . . ?
C2 C8 H8 116.4 . . ?
N1 C9 C10 114.8(7) . . ?
N1 C9 H9A 108.6 . . ?
C10 C9 H9A 108.6 . . ?
N1 C9 H9B 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.5 . . ?
C11 C10 C9 115.1(7) . . ?
C11 C10 H10A 108.5 . . ?
C9 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
C9 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
N2 C11 C10 112.8(6) . . ?
N2 C11 H11A 109.0 . . ?
C10 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C6 C12 N2 111.8(6) 3_565 . ?
C6 C12 H12A 109.2 3_565 . ?
N2 C12 H12A 109.2 . . ?
C6 C12 H12B 109.2 3_565 . ?
N2 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
O2 C13 C14 125.4(8) . . ?
O2 C13 C16 115.7(8) . . ?
C14 C13 C16 118.9(8) . . ?
C13 C14 C15 123.1(8) . . ?
C13 C14 H14 118.4 . . ?
C15 C14 H14 118.4 . . ?
O3 C15 C14 124.9(8) . . ?
O3 C15 C17 116.1(8) . . ?
C14 C15 C17 118.9(8) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C18 C19 125.1(8) . . ?
O4 C18 C21 117.5(8) . . ?
C19 C18 C21 117.3(8) . . ?
C20 C19 C18 123.2(8) . . ?
C20 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
O5 C20 C19 125.2(8) . . ?
O5 C20 C22 115.2(8) . . ?
C19 C20 C22 119.6(8) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H10C O100 H10D 104.5 . . ?
C101 C100 H10E 109.5 . . ?
C101 C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C101 C100 H10G 109.5 . . ?
H10E C100 H10G 109.5 . . ?
H10F C100 H10G 109.5 . . ?
N100 C101 C100 168.478(1) . . ?
N101 C101 C100 145.7(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy O1 C1 C6 -125.6(6) . . . . ?
Dy1 O1 C1 C6 -125.1(6) . . . . ?
Dy O1 C1 C6 66.3(8) 3_565 . . . ?
Dy O1 C1 C2 56.8(9) . . . . ?
Dy1 O1 C1 C2 57.3(9) . . . . ?
Dy O1 C1 C2 -111.3(7) 3_565 . . . ?
O1 C1 C2 C3 173.6(7) . . . . ?
C6 C1 C2 C3 -4.0(11) . . . . ?
O1 C1 C2 C8 -6.6(11) . . . . ?
C6 C1 C2 C8 175.8(7) . . . . ?
C1 C2 C3 C4 3.4(12) . . . . ?
C8 C2 C3 C4 -176.4(8) . . . . ?
C2 C3 C4 C5 -0.8(13) . . . . ?
C2 C3 C4 C7 -179.2(9) . . . . ?
C3 C4 C5 C6 -1.1(13) . . . . ?
C7 C4 C5 C6 177.3(9) . . . . ?
C4 C5 C6 C1 0.4(12) . . . . ?
C4 C5 C6 C12 -179.5(8) . . . 3_565 ?
O1 C1 C6 C5 -175.4(7) . . . . ?
C2 C1 C6 C5 2.2(11) . . . . ?
O1 C1 C6 C12 4.5(11) . . . 3_565 ?
C2 C1 C6 C12 -177.9(7) . . . 3_565 ?
C9 N1 C8 C2 -172.2(8) . . . . ?
Dy N1 C8 C2 -5.3(12) . . . . ?
Dy1 N1 C8 C2 -5.4(12) . . . . ?
C1 C2 C8 N1 -18.0(13) . . . . ?
C3 C2 C8 N1 161.8(8) . . . . ?
C8 N1 C9 C10 -134.8(8) . . . . ?
Dy N1 C9 C10 57.8(9) . . . . ?
Dy1 N1 C9 C10 58.0(9) . . . . ?
N1 C9 C10 C11 -75.5(9) . . . . ?
C12 N2 C11 C10 78.2(8) . . . . ?
Dy N2 C11 C10 -61.5(8) . . . . ?
Dy1 N2 C11 C10 -61.8(8) . . . . ?
C9 C10 C11 N2 77.2(9) . . . . ?
C11 N2 C12 C6 161.3(6) . . . 3_565 ?
Dy N2 C12 C6 -56.5(8) . . . 3_565 ?
Dy1 N2 C12 C6 -56.1(8) . . . 3_565 ?
Dy O2 C13 C14 -23.1(13) . . . . ?
Dy1 O2 C13 C14 -22.6(13) . . . . ?
Dy O2 C13 C16 160.3(6) . . . . ?
Dy1 O2 C13 C16 160.8(6) . . . . ?
O2 C13 C14 C15 -2.1(14) . . . . ?
C16 C13 C14 C15 174.3(8) . . . . ?
Dy O3 C15 C14 7.4(13) . . . . ?
Dy1 O3 C15 C14 6.7(13) . . . . ?
Dy O3 C15 C17 -174.6(6) . . . . ?
Dy1 O3 C15 C17 -175.3(6) . . . . ?
C13 C14 C15 O3 9.8(14) . . . . ?
C13 C14 C15 C17 -168.2(8) . . . . ?
Dy1 O4 C18 C19 4.3(14) . . . . ?
Dy O4 C18 C19 4.4(14) . . . . ?
Dy1 O4 C18 C21 -174.8(6) . . . . ?
Dy O4 C18 C21 -174.7(6) . . . . ?
O4 C18 C19 C20 1.7(15) . . . . ?
C21 C18 C19 C20 -179.1(9) . . . . ?
Dy1 O5 C20 C19 -13.6(14) . . . . ?
Dy O5 C20 C19 -13.8(14) . . . . ?
Dy1 O5 C20 C22 168.7(6) . . . . ?
Dy O5 C20 C22 168.5(6) . . . . ?
C18 C19 C20 O5 2.8(15) . . . . ?
C18 C19 C20 C22 -179.7(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C11 H11B O3 0.99 2.61 3.177(10) 116.1 . yes

_refine_diff_density_max         3.498
_refine_diff_density_min         -2.331
_refine_diff_density_rms         0.203

####################################################################### 
# 
# 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 2155410'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H46 Dy2 F12 N4 O10'
_chemical_formula_weight         1343.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.3307(4)
_cell_length_b                   15.7913(5)
_cell_length_c                   12.3988(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.045(2)
_cell_angle_gamma                90
_cell_volume                     2384.25(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    502
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      26.18

_exptl_crystal_description       Block
_exptl_crystal_colour            Bronze
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_F_000             1316
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.217
_shelx_estimated_absorpt_T_min   0.565
_shelx_estimated_absorpt_T_max   0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6340
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34008
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.105
_diffrn_reflns_theta_max         27.182
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5250
_reflns_number_gt                4336
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0262P)²+3.2976P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5250
_refine_ls_number_parameters     332
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0660
_refine_ls_wR_factor_gt          0.0605
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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
Dy Dy 0.01344(2) 0.09811(2) 0.09381(2) 0.02537(6) Uani 1 1 d . . . . .
O1 O -0.01158(19) 0.04924(14) -0.08228(18) 0.0272(5) Uani 1 1 d . . . . .
O2 O -0.0174(2) 0.22136(14) 0.1892(2) 0.0324(6) Uani 1 1 d . . . . .
O3 O 0.0648(2) 0.21247(15) -0.0052(2) 0.0344(6) Uani 1 1 d . . . . .
O4 O 0.1146(2) 0.08004(15) 0.2692(2) 0.0337(6) Uani 1 1 d . . . . .
O5 O 0.2000(2) 0.07798(16) 0.0764(2) 0.0380(6) Uani 1 1 d . . . . .
N1 N -0.1763(2) 0.14762(18) -0.0015(2) 0.0299(6) Uani 1 1 d . . . . .
N2 N -0.1104(3) 0.05027(18) 0.2307(3) 0.0308(7) Uani 1 1 d D . . . .
H2 H -0.059(2) 0.057(2) 0.2899(18) 0.020(9) Uiso 1 1 d D . . . .
C1 C -0.0367(3) 0.0970(2) -0.1716(3) 0.0276(7) Uani 1 1 d . . . . .
C2 C 0.0322(3) 0.0937(2) -0.2521(3) 0.0305(8) Uani 1 1 d . . . . .
C3 C 0.0020(3) 0.1387(2) -0.3482(3) 0.0377(9) Uani 1 1 d . . . . .
H3 H 0.048576 0.136529 -0.402275 0.045 Uiso 1 1 calc R U . . .
C4 C -0.0933(4) 0.1870(2) -0.3690(3) 0.0403(9) Uani 1 1 d . . . . .
C5 C -0.1574(3) 0.1923(2) -0.2867(3) 0.0379(9) Uani 1 1 d . . . . .
H5 H -0.222286 0.225697 -0.298219 0.045 Uiso 1 1 calc R U . . .
C6 C -0.1288(3) 0.1498(2) -0.1869(3) 0.0293(7) Uani 1 1 d . . . . .
C7 C -0.1268(5) 0.2288(3) -0.4782(4) 0.0665(15) Uani 1 1 d . . . . .
H7A H -0.189436 0.266378 -0.474784 0.100 Uiso 1 1 calc R U . . .
H7B H -0.147618 0.185410 -0.534113 0.100 Uiso 1 1 calc R U . . .
H7C H -0.065126 0.261944 -0.496841 0.100 Uiso 1 1 calc R U . . .
C8 C -0.1985(3) 0.1638(2) -0.1039(3) 0.0313(8) Uani 1 1 d . . . . .
H8 H -0.268702 0.187757 -0.128635 0.038 Uiso 1 1 calc R U . . .
C9 C -0.2615(3) 0.1756(2) 0.0625(3) 0.0350(8) Uani 1 1 d . . . . .
H9A H -0.328939 0.190022 0.011345 0.042 Uiso 1 1 calc R U . . .
H9B H -0.235689 0.227838 0.102773 0.042 Uiso 1 1 calc R U . . .
C10 C -0.2899(3) 0.1104(2) 0.1434(3) 0.0383(9) Uani 1 1 d . . . . .
H10A H -0.361614 0.125737 0.164382 0.046 Uiso 1 1 calc R U . . .
H10B H -0.298936 0.054730 0.106299 0.046 Uiso 1 1 calc R U . . .
C11 C -0.2078(3) 0.1009(2) 0.2456(3) 0.0364(9) Uani 1 1 d . . . . .
H11A H -0.183320 0.157854 0.272359 0.044 Uiso 1 1 calc R U . . .
H11B H -0.244187 0.073691 0.302322 0.044 Uiso 1 1 calc R U . . .
C12 C -0.1342(3) -0.0420(2) 0.2308(3) 0.0346(8) Uani 1 1 d . . . . .
H12A H -0.176487 -0.058140 0.159198 0.042 Uiso 1 1 calc R U . . .
H12B H -0.180165 -0.054303 0.287585 0.042 Uiso 1 1 calc R U . . .
C13 C -0.0204(3) 0.2990(2) 0.1632(3) 0.0325(8) Uani 1 1 d . . . . .
C14 C 0.0061(3) 0.3362(2) 0.0713(3) 0.0371(9) Uani 1 1 d . . . . .
H14 H -0.003115 0.395666 0.062758 0.045 Uiso 1 1 calc R U . . .
C15 C 0.0464(3) 0.2902(2) -0.0112(3) 0.0360(8) Uani 1 1 d . . . . .
C16 C -0.0598(3) 0.3549(2) 0.2499(3) 0.0401(9) Uani 1 1 d . . . . .
C17 C 0.0678(4) 0.3333(3) -0.1137(4) 0.0540(12) Uani 1 1 d . . . . .
H17A H 0.139715 0.315798 -0.130132 0.081 Uiso 1 1 calc R U . . .
H17B H 0.067182 0.394846 -0.103408 0.081 Uiso 1 1 calc R U . . .
H17C H 0.010623 0.317473 -0.174404 0.081 Uiso 1 1 calc R U . . .
C18 C 0.2113(3) 0.0575(2) 0.3070(3) 0.0345(8) Uani 1 1 d . . . . .
C19 C 0.2967(3) 0.0447(2) 0.2504(3) 0.0384(9) Uani 1 1 d . . . . .
H19 H 0.365068 0.025792 0.289009 0.046 Uiso 1 1 calc R U . . .
C20 C 0.2871(3) 0.0584(2) 0.1374(3) 0.0371(9) Uani 1 1 d . . . . .
C21 C 0.2308(4) 0.0481(3) 0.4299(3) 0.0444(10) Uani 1 1 d . . . . .
C22 C 0.3892(3) 0.0498(3) 0.0837(4) 0.0534(12) Uani 1 1 d . . . . .
H22D H 0.411730 -0.009691 0.084644 0.064 Uiso 1 1 calc R U . . .
H22E H 0.448611 0.083948 0.123943 0.064 Uiso 1 1 calc R U . . .
H22F H 0.373078 0.069774 0.008065 0.064 Uiso 1 1 calc R U . . .
F161 F -0.1551(2) 0.32864(15) 0.2729(2) 0.0547(7) Uani 1 1 d . . . . .
F162 F 0.0116(2) 0.35198(16) 0.3429(2) 0.0573(7) Uani 1 1 d . . . . .
F163 F -0.0710(2) 0.43671(14) 0.2222(2) 0.0559(7) Uani 1 1 d . . . . .
F211 F 0.1506(3) 0.00742(19) 0.4671(2) 0.0727(8) Uani 1 1 d . . . . .
F212 F 0.3241(3) 0.0087(2) 0.4696(2) 0.0795(9) Uani 1 1 d . . . . .
F213 F 0.2364(3) 0.12404(17) 0.4786(2) 0.0687(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy O1 2.290(2) . ?
Dy O3 2.327(2) . ?
Dy O1 2.331(2) 3 ?
Dy O2 2.340(2) . ?
Dy O4 2.347(3) . ?
Dy O5 2.366(2) . ?
Dy N2 2.569(3) . ?
Dy N1 2.571(3) . ?
Dy Dy 3.8574(3) 3 ?
O1 C1 1.335(4) . ?
O2 C13 1.267(4) . ?
O3 C15 1.249(4) . ?
O4 C18 1.263(4) . ?
O5 C20 1.251(5) . ?
N1 C8 1.282(5) . ?
N1 C9 1.480(4) . ?
N2 C11 1.478(4) . ?
N2 C12 1.486(4) . ?
N2 H2 0.895(10) . ?
C1 C6 1.398(5) . ?
C1 C2 1.409(5) . ?
C2 C3 1.387(5) . ?
C2 C12 1.489(5) 3 ?
C3 C4 1.390(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(5) . ?
C4 C7 1.505(6) . ?
C5 C6 1.404(5) . ?
C5 H5 0.9500 . ?
C6 C8 1.457(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 0.9500 . ?
C9 C10 1.518(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.499(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.366(5) . ?
C13 C16 1.528(5) . ?
C14 C15 1.408(5) . ?
C14 H14 0.9500 . ?
C15 C17 1.501(5) . ?
C16 F161 1.319(5) . ?
C16 F162 1.337(5) . ?
C16 F163 1.339(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.369(5) . ?
C18 C21 1.512(6) . ?
C19 C20 1.404(6) . ?
C19 H19 0.9500 . ?
C20 C22 1.519(5) . ?
C21 F211 1.321(5) . ?
C21 F212 1.332(5) . ?
C21 F213 1.340(5) . ?
C22 H22D 0.9800 . ?
C22 H22E 0.9800 . ?
C22 H22F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy O3 76.45(8) . . ?
O1 Dy O1 66.84(9) . 3 ?
O3 Dy O1 138.00(8) . 3 ?
O1 Dy O2 138.94(8) . . ?
O3 Dy O2 72.57(9) . . ?
O1 Dy O2 149.38(8) 3 . ?
O1 Dy O4 144.51(8) . . ?
O3 Dy O4 115.72(9) . . ?
O1 Dy O4 86.23(8) 3 . ?
O2 Dy O4 74.79(8) . . ?
O1 Dy O5 81.65(9) . . ?
O3 Dy O5 72.95(9) . . ?
O1 Dy O5 81.99(8) 3 . ?
O2 Dy O5 113.30(9) . . ?
O4 Dy O5 71.68(9) . . ?
O1 Dy N2 121.74(9) . . ?
O3 Dy N2 144.72(9) . . ?
O1 Dy N2 75.28(8) 3 . ?
O2 Dy N2 75.51(9) . . ?
O4 Dy N2 68.68(9) . . ?
O5 Dy N2 135.10(10) . . ?
O1 Dy N1 71.80(8) . . ?
O3 Dy N1 79.92(9) . . ?
O1 Dy N1 106.01(8) 3 . ?
O2 Dy N1 76.77(9) . . ?
O4 Dy N1 140.82(9) . . ?
O5 Dy N1 145.73(9) . . ?
N2 Dy N1 78.53(10) . . ?
O1 Dy Dy 33.75(6) . 3 ?
O3 Dy Dy 108.06(6) . 3 ?
O1 Dy Dy 33.09(5) 3 3 ?
O2 Dy Dy 165.42(6) . 3 ?
O4 Dy Dy 116.34(6) . 3 ?
O5 Dy Dy 80.19(6) . 3 ?
N2 Dy Dy 99.13(7) . 3 ?
N1 Dy Dy 88.93(6) . 3 ?
C1 O1 Dy 125.39(19) . . ?
C1 O1 Dy 120.94(19) . 3 ?
Dy O1 Dy 113.16(9) . 3 ?
C13 O2 Dy 132.6(2) . . ?
C15 O3 Dy 137.1(2) . . ?
C18 O4 Dy 135.4(2) . . ?
C20 O5 Dy 137.1(2) . . ?
C8 N1 C9 114.3(3) . . ?
C8 N1 Dy 123.6(2) . . ?
C9 N1 Dy 121.0(2) . . ?
C11 N2 C12 111.4(3) . . ?
C11 N2 Dy 120.1(2) . . ?
C12 N2 Dy 115.3(2) . . ?
C11 N2 H2 108(2) . . ?
C12 N2 H2 104(2) . . ?
Dy N2 H2 95(2) . . ?
O1 C1 C6 121.8(3) . . ?
O1 C1 C2 118.6(3) . . ?
C6 C1 C2 119.6(3) . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 C12 122.6(3) . 3 ?
C1 C2 C12 118.8(3) . 3 ?
C2 C3 C4 123.0(3) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C5 C4 C3 117.3(3) . . ?
C5 C4 C7 121.8(4) . . ?
C3 C4 C7 120.8(4) . . ?
C4 C5 C6 121.8(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 119.4(3) . . ?
C1 C6 C8 123.5(3) . . ?
C5 C6 C8 117.1(3) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C6 127.6(3) . . ?
N1 C8 H8 116.2 . . ?
C6 C8 H8 116.2 . . ?
N1 C9 C10 114.1(3) . . ?
N1 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
N1 C9 H9B 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C11 C10 C9 115.5(3) . . ?
C11 C10 H10A 108.4 . . ?
C9 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
C9 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
N2 C11 C10 113.8(3) . . ?
N2 C11 H11A 108.8 . . ?
C10 C11 H11A 108.8 . . ?
N2 C11 H11B 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N2 C12 C2 112.1(3) . 3 ?
N2 C12 H12A 109.2 . . ?
C2 C12 H12A 109.2 3 . ?
N2 C12 H12B 109.2 . . ?
C2 C12 H12B 109.2 3 . ?
H12A C12 H12B 107.9 . . ?
O2 C13 C14 128.8(3) . . ?
O2 C13 C16 112.3(3) . . ?
C14 C13 C16 118.9(3) . . ?
C13 C14 C15 122.9(3) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
O3 C15 C14 123.1(3) . . ?
O3 C15 C17 116.2(4) . . ?
C14 C15 C17 120.7(3) . . ?
F161 C16 F162 106.9(3) . . ?
F161 C16 F163 107.4(3) . . ?
F162 C16 F163 106.4(3) . . ?
F161 C16 C13 111.3(3) . . ?
F162 C16 C13 110.4(3) . . ?
F163 C16 C13 114.1(3) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C18 C19 127.5(4) . . ?
O4 C18 C21 113.2(3) . . ?
C19 C18 C21 119.3(4) . . ?
C18 C19 C20 122.5(3) . . ?
C18 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
O5 C20 C19 124.8(3) . . ?
O5 C20 C22 116.7(4) . . ?
C19 C20 C22 118.5(4) . . ?
F211 C21 F212 107.1(4) . . ?
F211 C21 F213 105.4(4) . . ?
F212 C21 F213 105.7(3) . . ?
F211 C21 C18 113.0(3) . . ?
F212 C21 C18 114.2(4) . . ?
F213 C21 C18 110.8(3) . . ?
C20 C22 H22D 109.5 . . ?
C20 C22 H22E 109.5 . . ?
H22D C22 H22E 109.5 . . ?
C20 C22 H22F 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?

_refine_diff_density_max         0.790
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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 2155408'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H66 Gd2 N6 O11'
_chemical_formula_weight         1217.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.9193(5)
_cell_length_b                   10.7257(6)
_cell_length_c                   22.1996(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.344(4)
_cell_angle_gamma                90
_cell_volume                     2565.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    394
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      25.90

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.625
_shelx_estimated_absorpt_T_min   0.649
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6354
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS-2016-2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16870
_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.859
_diffrn_reflns_theta_max         27.138
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5615
_reflns_number_gt                4114
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0487P)²+1.1945P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5615
_refine_ls_number_parameters     303
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1078
_refine_ls_wR_factor_gt          0.0965
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.038
_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
Gd Gd 0.12433(3) 0.48141(2) 0.07440(2) 0.01725(10) Uani 1 1 d . . . . .
O1 O 0.0597(3) 0.5950(3) -0.01509(17) 0.0198(9) Uani 1 1 d . . . . .
O2 O 0.2402(4) 0.6662(4) 0.08971(18) 0.0255(10) Uani 1 1 d . . . . .
O3 O 0.3100(4) 0.4378(4) 0.14367(18) 0.0269(10) Uani 1 1 d . . . . .
O4 O -0.0092(4) 0.6231(4) 0.11280(18) 0.0269(10) Uani 1 1 d . . . . .
O5 O 0.0532(4) 0.3875(4) 0.15882(18) 0.0254(10) Uani 1 1 d . . . . .
N1 N 0.2830(4) 0.4482(4) -0.0004(2) 0.0184(10) Uani 1 1 d . . . . .
N2 N 0.1481(4) 0.2385(5) 0.0728(2) 0.0222(11) Uani 1 1 d D . . . .
C1 C 0.1275(5) 0.6794(5) -0.0391(2) 0.0180(12) Uani 1 1 d . . . . .
C2 C 0.2433(5) 0.6488(5) -0.0541(2) 0.0198(12) Uani 1 1 d . . . . .
C3 C 0.3041(5) 0.7378(6) -0.0852(3) 0.0241(13) Uani 1 1 d . . . . .
H3 H 0.380674 0.715912 -0.097412 0.029 Uiso 1 1 calc R U . . .
C4 C 0.2569(6) 0.8556(6) -0.0986(3) 0.0302(15) Uani 1 1 d . . . . .
C5 C 0.1433(6) 0.8846(6) -0.0809(3) 0.0273(14) Uani 1 1 d . . . . .
H5 H 0.109932 0.965802 -0.088934 0.033 Uiso 1 1 calc R U . . .
C6 C 0.0782(5) 0.7997(5) -0.0522(3) 0.0198(12) Uani 1 1 d . . . . .
C7 C 0.3250(7) 0.9480(7) -0.1324(4) 0.047(2) Uani 1 1 d . . . . .
H7A H 0.398037 0.907803 -0.144322 0.070 Uiso 1 1 calc R U . . .
H7B H 0.351278 1.019368 -0.105911 0.070 Uiso 1 1 calc R U . . .
H7C H 0.269751 0.976765 -0.169055 0.070 Uiso 1 1 calc R U . . .
C8 C 0.3051(5) 0.5300(5) -0.0398(3) 0.0215(12) Uani 1 1 d . . . . .
H8 H 0.369565 0.510203 -0.062230 0.026 Uiso 1 1 calc R U . . .
C9 C 0.3731(6) 0.3450(5) 0.0084(3) 0.0264(14) Uani 1 1 d . . . . .
H9A H 0.429844 0.358336 0.047424 0.032 Uiso 1 1 calc R U . . .
H9B H 0.423556 0.347955 -0.024774 0.032 Uiso 1 1 calc R U . . .
C10 C 0.3160(6) 0.2148(6) 0.0094(3) 0.0295(15) Uani 1 1 d . . . . .
H10A H 0.246002 0.208595 -0.024880 0.035 Uiso 1 1 calc R U . . .
H10B H 0.379084 0.152738 0.002169 0.035 Uiso 1 1 calc R U . . .
C11 C 0.2691(5) 0.1801(6) 0.0677(3) 0.0253(14) Uani 1 1 d . . . . .
H11A H 0.260470 0.088357 0.069467 0.030 Uiso 1 1 calc R U . . .
H11B H 0.331154 0.206044 0.103076 0.030 Uiso 1 1 calc R U . . .
C12 C 0.0449(5) 0.1696(5) 0.0339(3) 0.0235(13) Uani 1 1 d . . . . .
H12A H 0.060059 0.078776 0.038080 0.028 Uiso 1 1 calc R U . . .
H12B H 0.043264 0.192279 -0.009470 0.028 Uiso 1 1 calc R U . . .
C13 C 0.3544(6) 0.6902(6) 0.1040(3) 0.0273(14) Uani 1 1 d . . . . .
C14 C 0.4419(6) 0.6090(6) 0.1354(3) 0.0273(14) Uani 1 1 d . . . . .
H14 H 0.525975 0.635473 0.142846 0.033 Uiso 1 1 calc R U . . .
C15 C 0.4149(6) 0.4929(6) 0.1563(3) 0.0277(14) Uani 1 1 d . . . . .
C16 C 0.3934(6) 0.8192(6) 0.0882(3) 0.0378(17) Uani 1 1 d . . . . .
H16A H 0.358841 0.837897 0.045633 0.057 Uiso 1 1 calc R U . . .
H16B H 0.484178 0.823524 0.093696 0.057 Uiso 1 1 calc R U . . .
H16C H 0.362570 0.880149 0.115044 0.057 Uiso 1 1 calc R U . . .
C17 C 0.5142(6) 0.4240(7) 0.1992(3) 0.0415(18) Uani 1 1 d . . . . .
H17A H 0.501926 0.437747 0.241484 0.062 Uiso 1 1 calc R U . . .
H17B H 0.596210 0.455052 0.193942 0.062 Uiso 1 1 calc R U . . .
H17C H 0.508772 0.334609 0.190044 0.062 Uiso 1 1 calc R U . . .
C18 C -0.0830(6) 0.6219(6) 0.1518(3) 0.0274(14) Uani 1 1 d . . . . .
C19 C -0.0965(6) 0.5218(6) 0.1898(3) 0.0308(15) Uani 1 1 d . . . . .
H19 H -0.154660 0.530043 0.217095 0.037 Uiso 1 1 calc R U . . .
C20 C -0.0309(6) 0.4097(6) 0.1909(3) 0.0286(15) Uani 1 1 d . . . . .
C21 C -0.1579(6) 0.7362(7) 0.1571(3) 0.0401(18) Uani 1 1 d . . . . .
H21A H -0.108343 0.810169 0.151367 0.060 Uiso 1 1 calc R U . . .
H21B H -0.182433 0.739042 0.197629 0.060 Uiso 1 1 calc R U . . .
H21C H -0.232352 0.734735 0.125779 0.060 Uiso 1 1 calc R U . . .
C22 C -0.0564(7) 0.3061(7) 0.2339(3) 0.048(2) Uani 1 1 d . . . . .
H22A H -0.073025 0.228258 0.210860 0.071 Uiso 1 1 calc R U . . .
H22B H -0.128703 0.328064 0.252687 0.071 Uiso 1 1 calc R U . . .
H22C H 0.016097 0.294988 0.265792 0.071 Uiso 1 1 calc R U . . .
O100 O 0.0785(10) 0.8908(9) 0.1171(5) 0.062(3) Uani 0.55 1 d G . P . .
H10C H 0.121352 0.921656 0.150155 0.094 Uiso 0.55 1 d G U P . .
H10D H 0.102357 0.813408 0.116693 0.094 Uiso 0.55 1 d G U P . .
C100 C 0.212365 0.720243 0.240469 0.112(4) Uani 1 1 d . . . . .
H10E H 0.290693 0.765687 0.242085 0.168 Uiso 1 1 calc R U . . .
H10F H 0.178106 0.701172 0.197891 0.168 Uiso 1 1 calc R U . . .
H10G H 0.153245 0.771689 0.258278 0.168 Uiso 1 1 calc R U . . .
C101 C 0.232800 0.614600 0.271900 0.112(4) Uani 1 1 d D . . . .
N100 N 0.3116(13) 0.5475(13) 0.2998(6) 0.112(4) Uani 0.7 1 d D . P . .
N101 N 0.224(3) 0.525(2) 0.2940(14) 0.112(4) Uani 0.3 1 d D . P . .
H2 H 0.135(10) 0.237(11) 0.1117(16) 0.134 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd O1 2.340(4) . ?
Gd O2 2.347(4) . ?
Gd O4 2.359(4) . ?
Gd O1 2.363(4) 3_565 ?
Gd O5 2.367(4) . ?
Gd O3 2.383(4) . ?
Gd N1 2.612(5) . ?
Gd N2 2.620(5) . ?
Gd Gd 3.9410(6) 3_565 ?
O1 C1 1.334(6) . ?
O2 C13 1.262(7) . ?
O3 C15 1.279(7) . ?
O4 C18 1.275(8) . ?
O5 C20 1.274(7) . ?
N1 C8 1.289(7) . ?
N1 C9 1.473(7) . ?
N2 C11 1.482(7) . ?
N2 C12 1.498(7) . ?
N2 H2 0.900(10) . ?
C1 C2 1.398(8) . ?
C1 C6 1.410(7) . ?
C2 C3 1.406(8) . ?
C2 C8 1.452(8) . ?
C3 C4 1.378(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(9) . ?
C4 C7 1.511(9) . ?
C5 C6 1.374(8) . ?
C5 H5 0.9500 . ?
C6 C12 1.503(8) 3_565 ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 0.9500 . ?
C9 C10 1.531(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.513(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.393(9) . ?
C13 C16 1.506(9) . ?
C14 C15 1.377(9) . ?
C14 H14 0.9500 . ?
C15 C17 1.514(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.389(9) . ?
C18 C21 1.490(9) . ?
C19 C20 1.397(9) . ?
C19 H19 0.9500 . ?
C20 C22 1.519(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O100 H10C 0.8699 . ?
O100 H10D 0.8701 . ?
C100 C101 1.33042(6) . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C100 H10G 0.9800 . ?
C101 N101 1.093(18) . ?
C101 N100 1.212(13) . ?
N100 N101 0.98(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd O2 76.37(13) . . ?
O1 Gd O4 81.51(14) . . ?
O2 Gd O4 75.74(14) . . ?
O1 Gd O1 66.13(15) . 3_565 ?
O2 Gd O1 139.76(13) . 3_565 ?
O4 Gd O1 84.57(14) . 3_565 ?
O1 Gd O5 143.26(14) . . ?
O2 Gd O5 118.91(14) . . ?
O4 Gd O5 71.75(14) . . ?
O1 Gd O5 86.27(13) 3_565 . ?
O1 Gd O3 139.27(14) . . ?
O2 Gd O3 71.96(14) . . ?
O4 Gd O3 113.84(14) . . ?
O1 Gd O3 148.07(14) 3_565 . ?
O5 Gd O3 76.09(14) . . ?
O1 Gd N1 70.79(14) . . ?
O2 Gd N1 79.02(14) . . ?
O4 Gd N1 146.12(14) . . ?
O1 Gd N1 100.97(13) 3_565 . ?
O5 Gd N1 141.46(14) . . ?
O3 Gd N1 78.51(14) . . ?
O1 Gd N2 121.54(14) . . ?
O2 Gd N2 142.19(14) . . ?
O4 Gd N2 135.59(15) . . ?
O1 Gd N2 74.01(13) 3_565 . ?
O5 Gd N2 68.50(15) . . ?
O3 Gd N2 74.81(14) . . ?
N1 Gd N2 77.18(15) . . ?
O1 Gd Gd 33.25(9) . 3_565 ?
O2 Gd Gd 108.53(9) . 3_565 ?
O4 Gd Gd 81.70(10) . 3_565 ?
O1 Gd Gd 32.88(9) 3_565 3_565 ?
O5 Gd Gd 115.90(10) . 3_565 ?
O3 Gd Gd 163.48(10) . 3_565 ?
N1 Gd Gd 85.34(9) . 3_565 ?
N2 Gd Gd 98.36(10) . 3_565 ?
C1 O1 Gd 125.6(3) . . ?
C1 O1 Gd 119.3(3) . 3_565 ?
Gd O1 Gd 113.87(15) . 3_565 ?
C13 O2 Gd 134.1(4) . . ?
C15 O3 Gd 133.5(4) . . ?
C18 O4 Gd 137.3(4) . . ?
C20 O5 Gd 136.3(4) . . ?
C8 N1 C9 114.0(5) . . ?
C8 N1 Gd 123.7(4) . . ?
C9 N1 Gd 121.0(4) . . ?
C11 N2 C12 110.1(5) . . ?
C11 N2 Gd 120.8(4) . . ?
C12 N2 Gd 115.6(3) . . ?
C11 N2 H2 111(7) . . ?
C12 N2 H2 109(7) . . ?
Gd N2 H2 88(7) . . ?
O1 C1 C2 121.2(5) . . ?
O1 C1 C6 119.0(5) . . ?
C2 C1 C6 119.7(5) . . ?
C1 C2 C3 118.3(5) . . ?
C1 C2 C8 124.1(5) . . ?
C3 C2 C8 117.6(5) . . ?
C4 C3 C2 122.6(6) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 117.5(6) . . ?
C3 C4 C7 120.8(6) . . ?
C5 C4 C7 121.7(6) . . ?
C6 C5 C4 122.2(6) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C1 119.5(5) . . ?
C5 C6 C12 122.2(5) . 3_565 ?
C1 C6 C12 118.2(5) . 3_565 ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C2 127.9(5) . . ?
N1 C8 H8 116.1 . . ?
C2 C8 H8 116.1 . . ?
N1 C9 C10 115.0(5) . . ?
N1 C9 H9A 108.5 . . ?
C10 C9 H9A 108.5 . . ?
N1 C9 H9B 108.5 . . ?
C10 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C11 C10 C9 115.6(5) . . ?
C11 C10 H10A 108.4 . . ?
C9 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
C9 C10 H10B 108.4 . . ?
H10A C10 H10B 107.4 . . ?
N2 C11 C10 113.0(5) . . ?
N2 C11 H11A 109.0 . . ?
C10 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N2 C12 C6 111.0(5) . 3_565 ?
N2 C12 H12A 109.4 . . ?
C6 C12 H12A 109.4 3_565 . ?
N2 C12 H12B 109.4 . . ?
C6 C12 H12B 109.4 3_565 . ?
H12A C12 H12B 108.0 . . ?
O2 C13 C14 124.6(6) . . ?
O2 C13 C16 115.7(6) . . ?
C14 C13 C16 119.6(6) . . ?
C15 C14 C13 124.6(6) . . ?
C15 C14 H14 117.7 . . ?
C13 C14 H14 117.7 . . ?
O3 C15 C14 125.2(6) . . ?
O3 C15 C17 115.9(6) . . ?
C14 C15 C17 118.9(6) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C18 C19 124.2(6) . . ?
O4 C18 C21 117.5(6) . . ?
C19 C18 C21 118.3(6) . . ?
C18 C19 C20 124.8(6) . . ?
C18 C19 H19 117.6 . . ?
C20 C19 H19 117.6 . . ?
O5 C20 C19 124.4(6) . . ?
O5 C20 C22 115.9(6) . . ?
C19 C20 C22 119.7(6) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H10C O100 H10D 104.5 . . ?
C101 C100 H10E 109.5 . . ?
C101 C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C101 C100 H10G 109.5 . . ?
H10E C100 H10G 109.5 . . ?
H10F C100 H10G 109.5 . . ?
N101 C101 N100 49.9(19) . . ?
N101 C101 C100 165(2) . . ?
N100 C101 C100 144.9(7) . . ?
N101 N100 C101 58.8(14) . . ?
N100 N101 C101 71.4(18) . . ?

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
Gd O1 C1 C2 56.7(7) . . . . ?
Gd O1 C1 C2 -109.8(5) 3_565 . . . ?
Gd O1 C1 C6 -126.3(4) . . . . ?
Gd O1 C1 C6 67.2(6) 3_565 . . . ?
O1 C1 C2 C3 173.4(5) . . . . ?
C6 C1 C2 C3 -3.6(8) . . . . ?
O1 C1 C2 C8 -6.3(8) . . . . ?
C6 C1 C2 C8 176.7(5) . . . . ?
C1 C2 C3 C4 3.4(9) . . . . ?
C8 C2 C3 C4 -176.9(5) . . . . ?
C2 C3 C4 C5 -0.9(9) . . . . ?
C2 C3 C4 C7 -179.6(6) . . . . ?
C3 C4 C5 C6 -1.2(10) . . . . ?
C7 C4 C5 C6 177.4(6) . . . . ?
C4 C5 C6 C1 0.9(9) . . . . ?
C4 C5 C6 C12 -179.1(6) . . . 3_565 ?
O1 C1 C6 C5 -175.4(5) . . . . ?
C2 C1 C6 C5 1.6(8) . . . . ?
O1 C1 C6 C12 4.6(8) . . . 3_565 ?
C2 C1 C6 C12 -178.3(5) . . . 3_565 ?
C9 N1 C8 C2 -172.6(5) . . . . ?
Gd N1 C8 C2 -5.0(8) . . . . ?
C1 C2 C8 N1 -18.2(9) . . . . ?
C3 C2 C8 N1 162.2(6) . . . . ?
C8 N1 C9 C10 -134.5(6) . . . . ?
Gd N1 C9 C10 57.5(6) . . . . ?
N1 C9 C10 C11 -76.1(7) . . . . ?
C12 N2 C11 C10 78.1(6) . . . . ?
Gd N2 C11 C10 -60.9(6) . . . . ?
C9 C10 C11 N2 77.3(7) . . . . ?
C11 N2 C12 C6 162.7(5) . . . 3_565 ?
Gd N2 C12 C6 -56.0(5) . . . 3_565 ?
Gd O2 C13 C14 -23.8(9) . . . . ?
Gd O2 C13 C16 159.7(4) . . . . ?
O2 C13 C14 C15 -1.7(10) . . . . ?
C16 C13 C14 C15 174.7(6) . . . . ?
Gd O3 C15 C14 8.5(10) . . . . ?
Gd O3 C15 C17 -173.3(4) . . . . ?
C13 C14 C15 O3 8.9(10) . . . . ?
C13 C14 C15 C17 -169.2(6) . . . . ?
Gd O4 C18 C19 5.7(10) . . . . ?
Gd O4 C18 C21 -175.1(4) . . . . ?
O4 C18 C19 C20 0.5(10) . . . . ?
C21 C18 C19 C20 -178.7(6) . . . . ?
Gd O5 C20 C19 -12.8(10) . . . . ?
Gd O5 C20 C22 168.7(4) . . . . ?
C18 C19 C20 O5 2.9(10) . . . . ?
C18 C19 C20 C22 -178.7(6) . . . . ?
C100 C101 N100 N101 -178(2) . . . . ?
C100 C101 N101 N100 176(5) . . . . ?

_refine_diff_density_max         1.661
_refine_diff_density_min         -1.257
_refine_diff_density_rms         0.163

####################################################################### 
# 
# 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_f
_database_code_depnum_ccdc_archive 'CCDC 2155409'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H46 F12 Gd2 N4 O10'
_chemical_formula_weight         1333.35

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.3866(5)
_cell_length_b                   15.8527(7)
_cell_length_c                   12.3961(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.654(2)
_cell_angle_gamma                90
_cell_volume                     2406.40(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    490
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      26.08

_exptl_crystal_description       Plate
_exptl_crystal_colour            Bronze
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_F_000             1308
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.839
_shelx_estimated_absorpt_T_min   0.549
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6424
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34099
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.100
_diffrn_reflns_theta_max         29.181
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6500
_reflns_number_gt                4645
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0276P)²+2.0073P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6500
_refine_ls_number_parameters     332
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0765
_refine_ls_wR_factor_gt          0.0670
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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
Gd Gd 0.51461(2) 0.09851(2) 0.59526(2) 0.02500(6) Uani 1 1 d . . . . .
O1 O 0.4889(2) 0.05025(16) 0.4172(2) 0.0270(6) Uani 1 1 d . . . . .
O2 O 0.6158(2) 0.07952(17) 0.7723(2) 0.0349(7) Uani 1 1 d . . . . .
O3 O 0.7024(2) 0.07794(18) 0.5789(2) 0.0369(7) Uani 1 1 d . . . . .
O4 O 0.4822(2) 0.22261(16) 0.6908(2) 0.0327(6) Uani 1 1 d . . . . .
O5 O 0.5658(2) 0.21418(17) 0.4953(2) 0.0349(6) Uani 1 1 d . . . . .
N1 N 0.3238(3) 0.1474(2) 0.4995(3) 0.0306(7) Uani 1 1 d . . . . .
N2 N 0.3900(3) 0.0490(2) 0.7332(3) 0.0302(8) Uani 1 1 d . . . . .
H2A H 0.439(4) 0.058(3) 0.782(4) 0.041(14) Uiso 1 1 d . . . . .
C1 C 0.4627(3) 0.0976(2) 0.3284(3) 0.0279(8) Uani 1 1 d . . . . .
C2 C 0.5300(3) 0.0943(2) 0.2466(3) 0.0291(8) Uani 1 1 d . . . . .
C3 C 0.5004(4) 0.1392(3) 0.1508(3) 0.0362(10) Uani 1 1 d . . . . .
H3 H 0.546960 0.137468 0.096520 0.043 Uiso 1 1 calc R U . . .
C4 C 0.4050(4) 0.1869(3) 0.1312(3) 0.0412(11) Uani 1 1 d . . . . .
C5 C 0.3422(4) 0.1924(2) 0.2143(3) 0.0358(10) Uani 1 1 d . . . . .
H5 H 0.278038 0.226003 0.203329 0.043 Uiso 1 1 calc R U . . .
C6 C 0.3697(3) 0.1502(2) 0.3142(3) 0.0296(9) Uani 1 1 d . . . . .
C7 C 0.3719(5) 0.2286(3) 0.0222(4) 0.0640(16) Uani 1 1 d . . . . .
H7A H 0.350559 0.185411 -0.033522 0.096 Uiso 1 1 calc R U . . .
H7B H 0.433421 0.261202 0.002854 0.096 Uiso 1 1 calc R U . . .
H7C H 0.309975 0.266427 0.026141 0.096 Uiso 1 1 calc R U . . .
C8 C 0.3017(3) 0.1638(2) 0.3970(3) 0.0304(9) Uani 1 1 d . . . . .
H8 H 0.231877 0.187728 0.372943 0.036 Uiso 1 1 calc R U . . .
C9 C 0.2386(3) 0.1734(3) 0.5645(3) 0.0358(10) Uani 1 1 d . . . . .
H9A H 0.171123 0.187016 0.513879 0.043 Uiso 1 1 calc R U . . .
H9B H 0.262938 0.225625 0.604763 0.043 Uiso 1 1 calc R U . . .
C10 C 0.2116(3) 0.1082(3) 0.6452(3) 0.0367(10) Uani 1 1 d . . . . .
H10A H 0.139653 0.122505 0.666042 0.044 Uiso 1 1 calc R U . . .
H10B H 0.203982 0.052786 0.608043 0.044 Uiso 1 1 calc R U . . .
C11 C 0.2922(3) 0.0991(3) 0.7475(3) 0.0345(9) Uani 1 1 d . . . . .
H11A H 0.315920 0.156012 0.774244 0.041 Uiso 1 1 calc R U . . .
H11B H 0.255509 0.071966 0.804087 0.041 Uiso 1 1 calc R U . . .
C12 C 0.3676(3) -0.0430(2) 0.7335(3) 0.0334(9) Uani 1 1 d . . . . .
H12A H 0.325192 -0.059202 0.662368 0.040 Uiso 1 1 calc R U . . .
H12B H 0.322405 -0.055657 0.790952 0.040 Uiso 1 1 calc R U . . .
C13 C 0.7125(4) 0.0573(3) 0.8089(3) 0.0346(10) Uani 1 1 d . . . . .
C14 C 0.7967(4) 0.0440(3) 0.7519(4) 0.0396(10) Uani 1 1 d . . . . .
H14 H 0.864027 0.023966 0.790241 0.048 Uiso 1 1 calc R U . . .
C15 C 0.7891(3) 0.0585(3) 0.6386(4) 0.0358(10) Uani 1 1 d . . . . .
C16 C 0.7317(4) 0.0477(3) 0.9318(4) 0.0429(11) Uani 1 1 d . . . . .
C17 C 0.8908(4) 0.0493(3) 0.5849(4) 0.0529(13) Uani 1 1 d . . . . .
H17A H 0.912060 -0.010292 0.584918 0.079 Uiso 1 1 calc R U . . .
H17B H 0.950378 0.082268 0.625646 0.079 Uiso 1 1 calc R U . . .
H17C H 0.875750 0.069856 0.509640 0.079 Uiso 1 1 calc R U . . .
C18 C 0.4787(3) 0.3000(3) 0.6642(3) 0.0337(9) Uani 1 1 d . . . . .
C19 C 0.5056(3) 0.3372(3) 0.5722(3) 0.0378(10) Uani 1 1 d . . . . .
H19 H 0.496660 0.396444 0.563870 0.045 Uiso 1 1 calc R U . . .
C20 C 0.5461(3) 0.2913(3) 0.4891(4) 0.0362(10) Uani 1 1 d . . . . .
C21 C 0.4390(4) 0.3556(3) 0.7503(4) 0.0409(11) Uani 1 1 d . . . . .
C22 C 0.5653(4) 0.3347(3) 0.3856(4) 0.0528(13) Uani 1 1 d . . . . .
H22A H 0.636159 0.317271 0.367032 0.079 Uiso 1 1 calc R U . . .
H22B H 0.564918 0.395934 0.396244 0.079 Uiso 1 1 calc R U . . .
H22C H 0.507311 0.319075 0.326207 0.079 Uiso 1 1 calc R U . . .
F161 F 0.7373(3) 0.12301(19) 0.9805(2) 0.0679(9) Uani 1 1 d . . . . .
F162 F 0.8244(3) 0.0080(2) 0.9709(2) 0.0791(10) Uani 1 1 d . . . . .
F163 F 0.6517(3) 0.0069(2) 0.9692(2) 0.0713(9) Uani 1 1 d . . . . .
F211 F 0.5099(2) 0.35347(17) 0.8437(2) 0.0573(8) Uani 1 1 d . . . . .
F212 F 0.4273(2) 0.43709(16) 0.7225(2) 0.0571(8) Uani 1 1 d . . . . .
F213 F 0.3441(2) 0.32949(16) 0.7741(2) 0.0553(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd O1 2.312(2) . ?
Gd O5 2.352(3) . ?
Gd O4 2.362(3) . ?
Gd O1 2.363(3) 3_656 ?
Gd O2 2.377(3) . ?
Gd O3 2.387(3) . ?
Gd N2 2.592(3) . ?
Gd N1 2.599(3) . ?
Gd Gd 3.8996(4) 3_656 ?
O1 C1 1.332(4) . ?
O2 C13 1.265(5) . ?
O3 C15 1.248(5) . ?
O4 C18 1.269(5) . ?
O5 C20 1.247(5) . ?
N1 C8 1.285(5) . ?
N1 C9 1.480(5) . ?
N2 C11 1.482(5) . ?
N2 C12 1.484(5) . ?
N2 H2A 0.80(4) . ?
C1 C2 1.407(5) . ?
C1 C6 1.411(5) . ?
C2 C3 1.386(5) . ?
C2 C12 1.496(5) 3_656 ?
C3 C4 1.393(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(6) . ?
C4 C7 1.505(6) . ?
C5 C6 1.403(5) . ?
C5 H5 0.9500 . ?
C6 C8 1.438(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 0.9500 . ?
C9 C10 1.511(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.498(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.362(6) . ?
C13 C16 1.514(6) . ?
C14 C15 1.412(6) . ?
C14 H14 0.9500 . ?
C15 C17 1.518(6) . ?
C16 F163 1.324(5) . ?
C16 F162 1.333(5) . ?
C16 F161 1.336(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.368(6) . ?
C18 C21 1.522(6) . ?
C19 C20 1.413(6) . ?
C19 H19 0.9500 . ?
C20 C22 1.505(6) . ?
C21 F213 1.321(5) . ?
C21 F212 1.339(5) . ?
C21 F211 1.344(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd O5 76.39(9) . . ?
O1 Gd O4 138.15(9) . . ?
O5 Gd O4 72.20(9) . . ?
O1 Gd O1 66.97(10) . 3_656 ?
O5 Gd O1 138.33(9) . 3_656 ?
O4 Gd O1 149.47(9) . 3_656 ?
O1 Gd O2 144.81(9) . . ?
O5 Gd O2 116.00(9) . . ?
O4 Gd O2 75.41(9) . . ?
O1 Gd O2 86.33(9) 3_656 . ?
O1 Gd O3 82.52(9) . . ?
O5 Gd O3 73.65(10) . . ?
O4 Gd O3 113.43(10) . . ?
O1 Gd O3 82.33(9) 3_656 . ?
O2 Gd O3 71.11(10) . . ?
O1 Gd N2 121.28(10) . . ?
O5 Gd N2 144.88(10) . . ?
O4 Gd N2 76.03(10) . . ?
O1 Gd N2 74.58(9) 3_656 . ?
O2 Gd N2 68.65(11) . . ?
O3 Gd N2 134.37(11) . . ?
O1 Gd N1 71.17(9) . . ?
O5 Gd N1 79.93(10) . . ?
O4 Gd N1 76.65(10) . . ?
O1 Gd N1 105.17(9) 3_656 . ?
O2 Gd N1 140.95(10) . . ?
O3 Gd N1 146.36(10) . . ?
N2 Gd N1 78.53(11) . . ?
O1 Gd Gd 33.90(6) . 3_656 ?
O5 Gd Gd 108.25(7) . 3_656 ?
O4 Gd Gd 164.51(7) . 3_656 ?
O1 Gd Gd 33.07(6) 3_656 3_656 ?
O2 Gd Gd 116.47(7) . 3_656 ?
O3 Gd Gd 80.90(7) . 3_656 ?
N2 Gd Gd 98.44(8) . 3_656 ?
N1 Gd Gd 88.12(7) . 3_656 ?
C1 O1 Gd 125.7(2) . . ?
C1 O1 Gd 120.6(2) . 3_656 ?
Gd O1 Gd 113.03(10) . 3_656 ?
C13 O2 Gd 134.9(3) . . ?
C15 O3 Gd 138.2(3) . . ?
C18 O4 Gd 132.6(3) . . ?
C20 O5 Gd 137.0(3) . . ?
C8 N1 C9 114.7(3) . . ?
C8 N1 Gd 123.8(3) . . ?
C9 N1 Gd 120.6(2) . . ?
C11 N2 C12 111.7(3) . . ?
C11 N2 Gd 119.7(2) . . ?
C12 N2 Gd 115.5(2) . . ?
C11 N2 H2A 111(3) . . ?
C12 N2 H2A 107(3) . . ?
Gd N2 H2A 89(3) . . ?
O1 C1 C2 118.5(3) . . ?
O1 C1 C6 121.9(3) . . ?
C2 C1 C6 119.6(3) . . ?
C3 C2 C1 119.3(4) . . ?
C3 C2 C12 121.9(4) . 3_656 ?
C1 C2 C12 118.8(3) . 3_656 ?
C2 C3 C4 122.4(4) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C5 C4 C3 117.4(4) . . ?
C5 C4 C7 122.2(4) . . ?
C3 C4 C7 120.3(4) . . ?
C4 C5 C6 122.6(4) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 118.4(4) . . ?
C5 C6 C8 117.9(4) . . ?
C1 C6 C8 123.7(4) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C6 127.9(4) . . ?
N1 C8 H8 116.1 . . ?
C6 C8 H8 116.1 . . ?
N1 C9 C10 114.7(3) . . ?
N1 C9 H9A 108.6 . . ?
C10 C9 H9A 108.6 . . ?
N1 C9 H9B 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C11 C10 C9 116.1(4) . . ?
C11 C10 H10A 108.3 . . ?
C9 C10 H10A 108.3 . . ?
C11 C10 H10B 108.3 . . ?
C9 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
N2 C11 C10 113.8(3) . . ?
N2 C11 H11A 108.8 . . ?
C10 C11 H11A 108.8 . . ?
N2 C11 H11B 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N2 C12 C2 112.3(3) . 3_656 ?
N2 C12 H12A 109.1 . . ?
C2 C12 H12A 109.1 3_656 . ?
N2 C12 H12B 109.1 . . ?
C2 C12 H12B 109.1 3_656 . ?
H12A C12 H12B 107.9 . . ?
O2 C13 C14 127.9(4) . . ?
O2 C13 C16 112.7(4) . . ?
C14 C13 C16 119.3(4) . . ?
C13 C14 C15 123.3(4) . . ?
C13 C14 H14 118.3 . . ?
C15 C14 H14 118.3 . . ?
O3 C15 C14 123.6(4) . . ?
O3 C15 C17 117.5(4) . . ?
C14 C15 C17 119.0(4) . . ?
F163 C16 F162 106.9(4) . . ?
F163 C16 F161 105.6(4) . . ?
F162 C16 F161 105.9(4) . . ?
F163 C16 C13 112.9(4) . . ?
F162 C16 C13 114.2(4) . . ?
F161 C16 C13 110.7(4) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C18 C19 129.1(4) . . ?
O4 C18 C21 112.3(4) . . ?
C19 C18 C21 118.6(4) . . ?
C18 C19 C20 122.9(4) . . ?
C18 C19 H19 118.5 . . ?
C20 C19 H19 118.5 . . ?
O5 C20 C19 123.1(4) . . ?
O5 C20 C22 116.5(4) . . ?
C19 C20 C22 120.3(4) . . ?
F213 C21 F212 107.1(4) . . ?
F213 C21 F211 106.7(4) . . ?
F212 C21 F211 106.1(4) . . ?
F213 C21 C18 111.6(4) . . ?
F212 C21 C18 114.4(4) . . ?
F211 C21 C18 110.5(4) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_refine_diff_density_max         0.965
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.126

####################################################################### 
# 
# 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_complex5
_database_code_depnum_ccdc_archive 'CCDC 2155412'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H34 F24 Gd2 N4 O10'
_chemical_formula_weight         1549.25

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

_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                   17.5215(5)
_cell_length_b                   15.8691(4)
_cell_length_c                   19.1889(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.384(2)
_cell_angle_gamma                90
_cell_volume                     5333.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    530
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      26.20

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_F_000             3000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.607
_shelx_estimated_absorpt_T_min   0.624
_shelx_estimated_absorpt_T_max   0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6824
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            93576
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.162
_diffrn_reflns_theta_max         29.192
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14424
_reflns_number_gt                11070
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0188P)²+4.9581P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14424
_refine_ls_number_parameters     832
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0627
_refine_ls_wR_factor_gt          0.0560
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.006
_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
H4 H 0.3597(18) 1.0175(18) 0.4254(15) 0.016(8) Uiso 1 1 d . . . . .
H2 H 0.1313(18) 0.819(2) 0.1187(17) 0.020(10) Uiso 1 1 d . . . . .
Gd1 Gd 0.19569(2) 0.80304(2) 0.25109(2) 0.01785(4) Uani 1 1 d . . . . .
Gd2 Gd 0.28453(2) 1.01968(2) 0.29530(2) 0.01742(4) Uani 1 1 d . . . . .
O1 O 0.28815(11) 0.87426(12) 0.31518(10) 0.0189(4) Uani 1 1 d . . . . .
O2 O 0.18668(11) 0.94936(12) 0.23948(10) 0.0198(4) Uani 1 1 d . . . . .
O3 O 0.12304(12) 0.82632(14) 0.35389(11) 0.0276(5) Uani 1 1 d . . . . .
O4 O 0.06170(12) 0.80359(14) 0.22088(11) 0.0282(5) Uani 1 1 d . . . . .
O5 O 0.16799(12) 0.66819(13) 0.20347(11) 0.0275(5) Uani 1 1 d . . . . .
O6 O 0.23860(12) 0.69638(12) 0.33268(10) 0.0241(5) Uani 1 1 d . . . . .
O7 O 0.35317(12) 0.98876(14) 0.19081(11) 0.0283(5) Uani 1 1 d . . . . .
O8 O 0.42002(12) 1.01072(13) 0.32161(10) 0.0257(5) Uani 1 1 d . . . . .
O9 O 0.24560(12) 1.11455(13) 0.20451(11) 0.0285(5) Uani 1 1 d . . . . .
O10 O 0.32371(13) 1.15808(13) 0.32588(11) 0.0309(5) Uani 1 1 d . . . . .
N1 N 0.32592(14) 0.76332(15) 0.20319(12) 0.0217(5) Uani 1 1 d . . . . .
N2 N 0.17124(17) 0.82932(17) 0.11952(13) 0.0233(6) Uani 1 1 d . . . . .
N3 N 0.16059(14) 1.07456(15) 0.34534(12) 0.0222(5) Uani 1 1 d . . . . .
N4 N 0.31384(16) 1.00634(16) 0.42710(13) 0.0220(6) Uani 1 1 d . . . . .
C1 C 0.34964(16) 0.84045(18) 0.34785(15) 0.0199(6) Uani 1 1 d . . . . .
C2 C 0.39929(17) 0.78730(18) 0.31278(15) 0.0226(7) Uani 1 1 d . . . . .
C3 C 0.46520(18) 0.7582(2) 0.34801(17) 0.0289(7) Uani 1 1 d . . . . .
H3 H 0.499636 0.723347 0.323670 0.035 Uiso 1 1 calc R U . . .
C4 C 0.48207(18) 0.7784(2) 0.41680(18) 0.0309(8) Uani 1 1 d . . . . .
C5 C 0.43037(18) 0.8306(2) 0.45037(16) 0.0264(7) Uani 1 1 d . . . . .
H5 H 0.440514 0.845307 0.497668 0.032 Uiso 1 1 calc R U . . .
C6 C 0.36480(17) 0.86180(18) 0.41762(15) 0.0207(6) Uani 1 1 d . . . . .
C7 C 0.5532(2) 0.7461(3) 0.4541(2) 0.0477(10) Uani 1 1 d . . . . .
H7A H 0.538725 0.707977 0.491711 0.071 Uiso 1 1 calc R U . . .
H7B H 0.582071 0.793749 0.473738 0.071 Uiso 1 1 calc R U . . .
H7C H 0.584848 0.715725 0.421023 0.071 Uiso 1 1 calc R U . . .
C8 C 0.38723(17) 0.76087(19) 0.24053(16) 0.0242(7) Uani 1 1 d . . . . .
H8 H 0.430801 0.738902 0.218276 0.029 Uiso 1 1 calc R U . . .
C9 C 0.33300(18) 0.7282(2) 0.13223(15) 0.0265(7) Uani 1 1 d . . . . .
H9A H 0.309334 0.671562 0.131040 0.032 Uiso 1 1 calc R U . . .
H9B H 0.387875 0.721194 0.122525 0.032 Uiso 1 1 calc R U . . .
C10 C 0.29661(18) 0.7813(2) 0.07473(15) 0.0264(7) Uani 1 1 d . . . . .
H10A H 0.310767 0.840910 0.082905 0.032 Uiso 1 1 calc R U . . .
H10B H 0.318454 0.764101 0.029799 0.032 Uiso 1 1 calc R U . . .
C11 C 0.21059(18) 0.7755(2) 0.06815(15) 0.0278(7) Uani 1 1 d . . . . .
H11A H 0.194248 0.792730 0.020487 0.033 Uiso 1 1 calc R U . . .
H11B H 0.194882 0.716204 0.074776 0.033 Uiso 1 1 calc R U . . .
C12 C 0.17098(18) 0.91891(19) 0.09702(15) 0.0259(7) Uani 1 1 d . . . . .
H12A H 0.158612 0.921603 0.046454 0.031 Uiso 1 1 calc R U . . .
H12B H 0.222770 0.942656 0.104577 0.031 Uiso 1 1 calc R U . . .
C13 C 0.11461(17) 0.97199(19) 0.13544(15) 0.0233(7) Uani 1 1 d . . . . .
C14 C 0.12751(16) 0.98792(18) 0.20643(15) 0.0207(6) Uani 1 1 d . . . . .
C15 C 0.08051(17) 1.04479(18) 0.24122(15) 0.0211(6) Uani 1 1 d . . . . .
C16 C 0.01779(17) 1.0799(2) 0.20498(16) 0.0260(7) Uani 1 1 d . . . . .
H16 H -0.015586 1.116154 0.229193 0.031 Uiso 1 1 calc R U . . .
C17 C 0.00292(17) 1.0636(2) 0.13575(17) 0.0289(7) Uani 1 1 d . . . . .
C18 C 0.05272(18) 1.0100(2) 0.10181(16) 0.0288(7) Uani 1 1 d . . . . .
H18 H 0.043970 0.999074 0.053604 0.035 Uiso 1 1 calc R U . . .
C19 C -0.0644(2) 1.1022(3) 0.09658(19) 0.0454(10) Uani 1 1 d . . . . .
H19A H -0.089135 1.143693 0.126344 0.068 Uiso 1 1 calc R U . . .
H19B H -0.100972 1.057876 0.083633 0.068 Uiso 1 1 calc R U . . .
H19C H -0.046550 1.130017 0.054370 0.068 Uiso 1 1 calc R U . . .
C20 C 0.09645(17) 1.07525(18) 0.31160(15) 0.0226(7) Uani 1 1 d . . . . .
H20 H 0.054395 1.098378 0.335394 0.027 Uiso 1 1 calc R U . . .
C21 C 0.16115(19) 1.1205(2) 0.41253(15) 0.0283(7) Uani 1 1 d . . . . .
H21A H 0.108045 1.136188 0.423383 0.034 Uiso 1 1 calc R U . . .
H21B H 0.190500 1.173364 0.407227 0.034 Uiso 1 1 calc R U . . .
C22 C 0.19504(18) 1.0714(2) 0.47339(15) 0.0258(7) Uani 1 1 d . . . . .
H22A H 0.175264 1.013040 0.471157 0.031 Uiso 1 1 calc R U . . .
H22B H 0.177148 1.096916 0.517168 0.031 Uiso 1 1 calc R U . . .
C23 C 0.28167(18) 1.06816(19) 0.47644(15) 0.0258(7) Uani 1 1 d . . . . .
H23A H 0.301977 1.124812 0.465805 0.031 Uiso 1 1 calc R U . . .
H23B H 0.298827 1.053327 0.524423 0.031 Uiso 1 1 calc R U . . .
C24 C 0.31073(18) 0.91889(18) 0.45425(15) 0.0236(7) Uani 1 1 d . . . . .
H24A H 0.258106 0.896939 0.448177 0.028 Uiso 1 1 calc R U . . .
H24B H 0.323686 0.919200 0.504756 0.028 Uiso 1 1 calc R U . . .
C25 C 0.05490(18) 0.8395(2) 0.36636(16) 0.0275(7) Uani 1 1 d . . . . .
C26 C -0.00730(18) 0.8401(2) 0.32026(17) 0.0314(8) Uani 1 1 d . . . . .
H26 H -0.056619 0.852775 0.336884 0.038 Uiso 1 1 calc R U . . .
C27 C 0.00161(18) 0.82231(19) 0.25061(17) 0.0264(7) Uani 1 1 d . . . . .
C28 C 0.0382(2) 0.8583(3) 0.44334(19) 0.0397(9) Uani 1 1 d . . . . .
C29 C -0.06991(19) 0.8250(2) 0.20315(19) 0.0358(8) Uani 1 1 d . . . . .
C30 C 0.18952(18) 0.5940(2) 0.21668(16) 0.0277(7) Uani 1 1 d . . . . .
C31 C 0.22928(19) 0.5647(2) 0.27447(16) 0.0312(8) Uani 1 1 d . . . . .
H31 H 0.242441 0.506709 0.277495 0.037 Uiso 1 1 calc R U . . .
C32 C 0.25061(18) 0.61940(19) 0.32897(16) 0.0255(7) Uani 1 1 d . . . . .
C33 C 0.1681(2) 0.5321(2) 0.15829(19) 0.0382(9) Uani 1 1 d . . . . .
C34 C 0.2941(2) 0.5805(2) 0.39113(17) 0.0329(8) Uani 1 1 d . . . . .
C35 C 0.42079(19) 0.9918(2) 0.17334(16) 0.0264(7) Uani 1 1 d . . . . .
C36 C 0.48547(19) 1.0011(2) 0.21591(17) 0.0348(8) Uani 1 1 d . . . . .
H36 H 0.534354 1.003571 0.195652 0.042 Uiso 1 1 calc R U . . .
C37 C 0.47945(17) 1.00669(19) 0.28780(16) 0.0246(7) Uani 1 1 d . . . . .
C38 C 0.4346(2) 0.9827(2) 0.09484(17) 0.0347(8) Uani 1 1 d . . . . .
C39 C 0.55351(19) 1.0071(2) 0.33138(18) 0.0351(8) Uani 1 1 d . . . . .
C40 C 0.26010(19) 1.1883(2) 0.18806(17) 0.0297(8) Uani 1 1 d . . . . .
C41 C 0.3004(2) 1.2475(2) 0.22838(18) 0.0380(9) Uani 1 1 d . . . . .
H41 H 0.309109 1.302204 0.210184 0.046 Uiso 1 1 calc R U . . .
C42 C 0.3277(2) 1.2271(2) 0.29476(18) 0.0344(8) Uani 1 1 d . . . . .
C43 C 0.2274(2) 1.2144(2) 0.1171(2) 0.0431(10) Uani 1 1 d . . . . .
C44 C 0.3674(3) 1.2952(2) 0.3386(2) 0.0556(12) Uani 1 1 d . . . . .
F281 F 0.0898(6) 0.8382(10) 0.4842(5) 0.099(5) Uani 0.600(15) 1 d . . P A 1
F282 F 0.0344(7) 0.9458(3) 0.4485(3) 0.076(2) Uani 0.600(15) 1 d . . P A 1
F283 F -0.0278(4) 0.8344(9) 0.4612(3) 0.081(4) Uani 0.600(15) 1 d . . P A 1
F284 F 0.0239(14) 0.7809(7) 0.4781(5) 0.102(7) Uani 0.400(15) 1 d . . P A 2
F285 F -0.0165(9) 0.9029(14) 0.4575(4) 0.098(8) Uani 0.400(15) 1 d . . P A 2
F286 F 0.0969(8) 0.8793(11) 0.4801(8) 0.079(6) Uani 0.400(15) 1 d . . P A 2
F291 F -0.10040(15) 0.89993(16) 0.20002(15) 0.0782(9) Uani 1 1 d . . . . .
F292 F -0.12301(14) 0.77321(19) 0.22327(15) 0.0836(9) Uani 1 1 d . . . . .
F293 F -0.05625(14) 0.8031(2) 0.13872(13) 0.0888(10) Uani 1 1 d . . . . .
F331 F 0.20191(15) 0.55389(14) 0.09985(11) 0.0592(7) Uani 1 1 d . . . . .
F332 F 0.18878(15) 0.45270(13) 0.17160(12) 0.0589(7) Uani 1 1 d . . . . .
F333 F 0.09403(14) 0.53107(15) 0.14499(13) 0.0627(7) Uani 1 1 d . . . . .
F341 F 0.3481(4) 0.6353(3) 0.4201(3) 0.063(2) Uani 0.602(12) 1 d . . P B 1
F342 F 0.3338(5) 0.5137(4) 0.3787(4) 0.073(3) Uani 0.602(12) 1 d . . P B 1
F343 F 0.2516(3) 0.5654(6) 0.4435(3) 0.069(3) Uani 0.602(12) 1 d . . P B 1
F344 F 0.2591(6) 0.5049(6) 0.4066(6) 0.074(4) Uani 0.398(12) 1 d . . P B 2
F345 F 0.3584(5) 0.5625(10) 0.3734(5) 0.082(5) Uani 0.398(12) 1 d . . P B 2
F346 F 0.2879(9) 0.6236(7) 0.4427(4) 0.086(5) Uani 0.398(12) 1 d . U P B 2
F381 F 0.37373(12) 0.99955(15) 0.05640(10) 0.0511(6) Uani 1 1 d . . . . .
F382 F 0.45382(14) 0.90327(15) 0.08009(11) 0.0594(7) Uani 1 1 d . . . . .
F383 F 0.49082(13) 1.03149(17) 0.07401(10) 0.0626(7) Uani 1 1 d . . . . .
F391 F 0.54584(14) 1.0447(2) 0.39140(13) 0.1028(12) Uani 1 1 d . . . . .
F392 F 0.61030(12) 1.04606(17) 0.30087(13) 0.0661(7) Uani 1 1 d . . . . .
F393 F 0.57857(15) 0.93100(17) 0.34419(17) 0.0891(10) Uani 1 1 d . . . . .
F431 F 0.15351(15) 1.2154(2) 0.11608(14) 0.0892(10) Uani 1 1 d . . . . .
F432 F 0.24976(18) 1.16391(18) 0.06818(12) 0.0839(9) Uani 1 1 d . . . . .
F433 F 0.25105(19) 1.29030(17) 0.09739(15) 0.0919(10) Uani 1 1 d . . . . .
F441 F 0.33433(17) 1.30595(15) 0.39830(13) 0.0729(8) Uani 1 1 d D . . . .
F442 F 0.3798(8) 1.3670(9) 0.3094(7) 0.106(6) Uani 0.5 1 d D U P C 1
F444 F 0.3554(10) 1.3726(8) 0.3049(7) 0.083(4) Uani 0.5 1 d . U P C 2
F443 F 0.43878(17) 1.2744(2) 0.35342(17) 0.0945(10) Uani 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O1 2.3060(19) . ?
Gd1 O2 2.3376(19) . ?
Gd1 O5 2.373(2) . ?
Gd1 O3 2.4019(19) . ?
Gd1 O4 2.405(2) . ?
Gd1 O6 2.413(2) . ?
Gd1 N1 2.559(2) . ?
Gd1 N2 2.584(3) . ?
Gd1 Gd2 3.8597(2) . ?
Gd2 O2 2.2897(19) . ?
Gd2 O1 2.3397(19) . ?
Gd2 O10 2.371(2) . ?
Gd2 O9 2.389(2) . ?
Gd2 O7 2.413(2) . ?
Gd2 O8 2.419(2) . ?
Gd2 N3 2.549(2) . ?
Gd2 N4 2.577(2) . ?
O1 C1 1.345(3) . ?
O2 C14 1.349(3) . ?
O3 C25 1.241(3) . ?
O4 C27 1.246(4) . ?
O5 C30 1.260(4) . ?
O6 C32 1.242(3) . ?
O7 C35 1.240(4) . ?
O8 C37 1.242(3) . ?
O9 C40 1.240(4) . ?
O10 C42 1.251(4) . ?
N1 C8 1.277(4) . ?
N1 C9 1.479(4) . ?
N2 C12 1.486(4) . ?
N2 C11 1.486(4) . ?
N2 H2 0.72(3) . ?
N3 C20 1.283(4) . ?
N3 C21 1.481(4) . ?
N4 C24 1.484(4) . ?
N4 C23 1.484(4) . ?
N4 H4 0.82(3) . ?
C1 C2 1.396(4) . ?
C1 C6 1.400(4) . ?
C2 C3 1.402(4) . ?
C2 C8 1.459(4) . ?
C3 C4 1.383(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(4) . ?
C4 C7 1.511(4) . ?
C5 C6 1.388(4) . ?
C5 H5 0.9500 . ?
C6 C24 1.498(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 0.9500 . ?
C9 C10 1.516(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.512(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.505(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.387(4) . ?
C13 C14 1.398(4) . ?
C14 C15 1.402(4) . ?
C15 C16 1.401(4) . ?
C15 C20 1.455(4) . ?
C16 C17 1.372(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(4) . ?
C17 C19 1.512(4) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C21 C22 1.513(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.518(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.387(5) . ?
C25 C28 1.542(4) . ?
C26 C27 1.378(4) . ?
C26 H26 0.9500 . ?
C27 C29 1.532(5) . ?
C28 F281 1.224(9) . ?
C28 F285 1.228(8) . ?
C28 F283 1.272(6) . ?
C28 F286 1.278(13) . ?
C28 F282 1.394(7) . ?
C28 F284 1.422(10) . ?
C29 F291 1.304(4) . ?
C29 F292 1.307(4) . ?
C29 F293 1.312(4) . ?
C30 C31 1.376(5) . ?
C30 C33 1.530(4) . ?
C31 C32 1.403(4) . ?
C31 H31 0.9500 . ?
C32 C34 1.529(5) . ?
C33 F333 1.316(4) . ?
C33 F331 1.327(4) . ?
C33 F332 1.334(4) . ?
C34 F346 1.211(7) . ?
C34 F345 1.220(9) . ?
C34 F342 1.294(6) . ?
C34 F343 1.286(5) . ?
C34 F341 1.391(5) . ?
C34 F344 1.383(7) . ?
C35 C36 1.389(5) . ?
C35 C38 1.538(4) . ?
C36 C37 1.389(4) . ?
C36 H36 0.9500 . ?
C37 C39 1.527(5) . ?
C38 F381 1.310(4) . ?
C38 F383 1.322(4) . ?
C38 F382 1.337(4) . ?
C39 F393 1.306(4) . ?
C39 F391 1.307(4) . ?
C39 F392 1.321(4) . ?
C40 C41 1.397(5) . ?
C40 C43 1.522(5) . ?
C41 C42 1.388(5) . ?
C41 H41 0.9500 . ?
C42 C44 1.527(5) . ?
C43 F431 1.295(4) . ?
C43 F432 1.302(4) . ?
C43 F433 1.331(4) . ?
C44 F442 1.291(11) . ?
C44 F441 1.306(5) . ?
C44 F443 1.319(5) . ?
C44 F444 1.402(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd1 O2 66.98(7) . . ?
O1 Gd1 O5 141.44(7) . . ?
O2 Gd1 O5 147.83(7) . . ?
O1 Gd1 O3 82.31(7) . . ?
O2 Gd1 O3 83.66(7) . . ?
O5 Gd1 O3 110.33(7) . . ?
O1 Gd1 O4 142.75(7) . . ?
O2 Gd1 O4 84.84(7) . . ?
O5 Gd1 O4 73.80(7) . . ?
O3 Gd1 O4 70.35(7) . . ?
O1 Gd1 O6 78.11(7) . . ?
O2 Gd1 O6 141.06(7) . . ?
O5 Gd1 O6 71.03(7) . . ?
O3 Gd1 O6 74.81(7) . . ?
O4 Gd1 O6 116.49(7) . . ?
O1 Gd1 N1 72.02(7) . . ?
O2 Gd1 N1 105.61(7) . . ?
O5 Gd1 N1 79.36(7) . . ?
O3 Gd1 N1 145.86(7) . . ?
O4 Gd1 N1 142.00(7) . . ?
O6 Gd1 N1 78.10(7) . . ?
O1 Gd1 N2 122.66(8) . . ?
O2 Gd1 N2 74.77(7) . . ?
O5 Gd1 N2 75.03(8) . . ?
O3 Gd1 N2 134.33(8) . . ?
O4 Gd1 N2 68.04(8) . . ?
O6 Gd1 N2 142.05(7) . . ?
N1 Gd1 N2 79.46(8) . . ?
O1 Gd1 Gd2 34.10(5) . . ?
O2 Gd1 Gd2 33.09(5) . . ?
O5 Gd1 Gd2 164.95(5) . . ?
O3 Gd1 Gd2 84.35(5) . . ?
O4 Gd1 Gd2 115.85(5) . . ?
O6 Gd1 Gd2 111.38(5) . . ?
N1 Gd1 Gd2 86.56(5) . . ?
N2 Gd1 Gd2 97.32(6) . . ?
O2 Gd2 O1 67.21(7) . . ?
O2 Gd2 O10 140.93(7) . . ?
O1 Gd2 O10 150.10(7) . . ?
O2 Gd2 O9 76.62(7) . . ?
O1 Gd2 O9 138.29(7) . . ?
O10 Gd2 O9 70.89(7) . . ?
O2 Gd2 O7 83.96(7) . . ?
O1 Gd2 O7 85.57(7) . . ?
O10 Gd2 O7 104.29(7) . . ?
O9 Gd2 O7 70.22(7) . . ?
O2 Gd2 O8 142.08(7) . . ?
O1 Gd2 O8 83.42(7) . . ?
O10 Gd2 O8 74.10(7) . . ?
O9 Gd2 O8 116.78(7) . . ?
O7 Gd2 O8 69.83(7) . . ?
O2 Gd2 N3 73.00(7) . . ?
O1 Gd2 N3 107.20(7) . . ?
O10 Gd2 N3 80.47(8) . . ?
O9 Gd2 N3 80.13(7) . . ?
O7 Gd2 N3 145.97(7) . . ?
O8 Gd2 N3 141.45(7) . . ?
O2 Gd2 N4 123.25(8) . . ?
O1 Gd2 N4 75.82(7) . . ?
O10 Gd2 N4 77.49(8) . . ?
O9 Gd2 N4 144.47(8) . . ?
O7 Gd2 N4 135.00(8) . . ?
O8 Gd2 N4 67.61(8) . . ?
N3 Gd2 N4 79.03(8) . . ?
O2 Gd2 Gd1 33.87(5) . . ?
O1 Gd2 Gd1 33.54(5) . . ?
O10 Gd2 Gd1 172.95(5) . . ?
O9 Gd2 Gd1 107.13(5) . . ?
O7 Gd2 Gd1 80.95(5) . . ?
O8 Gd2 Gd1 112.46(5) . . ?
N3 Gd2 Gd1 92.55(6) . . ?
N4 Gd2 Gd1 102.26(6) . . ?
C1 O1 Gd1 126.70(17) . . ?
C1 O1 Gd2 119.19(16) . . ?
Gd1 O1 Gd2 112.36(8) . . ?
C14 O2 Gd2 123.86(17) . . ?
C14 O2 Gd1 123.00(17) . . ?
Gd2 O2 Gd1 113.04(8) . . ?
C25 O3 Gd1 135.7(2) . . ?
C27 O4 Gd1 136.2(2) . . ?
C30 O5 Gd1 135.0(2) . . ?
C32 O6 Gd1 134.7(2) . . ?
C35 O7 Gd2 135.7(2) . . ?
C37 O8 Gd2 136.5(2) . . ?
C40 O9 Gd2 136.4(2) . . ?
C42 O10 Gd2 135.4(2) . . ?
C8 N1 C9 114.6(2) . . ?
C8 N1 Gd1 123.43(19) . . ?
C9 N1 Gd1 121.24(18) . . ?
C12 N2 C11 110.8(2) . . ?
C12 N2 Gd1 115.95(18) . . ?
C11 N2 Gd1 119.13(19) . . ?
C12 N2 H2 102(3) . . ?
C11 N2 H2 109(3) . . ?
Gd1 N2 H2 97(3) . . ?
C20 N3 C21 115.0(2) . . ?
C20 N3 Gd2 123.81(19) . . ?
C21 N3 Gd2 120.56(19) . . ?
C24 N4 C23 112.1(2) . . ?
C24 N4 Gd2 114.41(17) . . ?
C23 N4 Gd2 120.14(18) . . ?
C24 N4 H4 105(2) . . ?
C23 N4 H4 106(2) . . ?
Gd2 N4 H4 97(2) . . ?
O1 C1 C2 121.2(3) . . ?
O1 C1 C6 118.7(3) . . ?
C2 C1 C6 120.1(3) . . ?
C1 C2 C3 118.8(3) . . ?
C1 C2 C8 123.6(3) . . ?
C3 C2 C8 117.5(3) . . ?
C4 C3 C2 122.6(3) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 116.8(3) . . ?
C3 C4 C7 121.9(3) . . ?
C5 C4 C7 121.3(3) . . ?
C6 C5 C4 122.8(3) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C5 C6 C1 118.8(3) . . ?
C5 C6 C24 122.0(3) . . ?
C1 C6 C24 119.2(3) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C2 128.7(3) . . ?
N1 C8 H8 115.7 . . ?
C2 C8 H8 115.7 . . ?
N1 C9 C10 114.7(2) . . ?
N1 C9 H9A 108.6 . . ?
C10 C9 H9A 108.6 . . ?
N1 C9 H9B 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C11 C10 C9 115.4(3) . . ?
C11 C10 H10A 108.4 . . ?
C9 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
C9 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
N2 C11 C10 112.8(3) . . ?
N2 C11 H11A 109.0 . . ?
C10 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N2 C12 C13 113.0(2) . . ?
N2 C12 H12A 109.0 . . ?
C13 C12 H12A 109.0 . . ?
N2 C12 H12B 109.0 . . ?
C13 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C18 C13 C14 118.7(3) . . ?
C18 C13 C12 122.1(3) . . ?
C14 C13 C12 119.1(3) . . ?
O2 C14 C13 118.7(3) . . ?
O2 C14 C15 121.5(3) . . ?
C13 C14 C15 119.8(3) . . ?
C16 C15 C14 118.8(3) . . ?
C16 C15 C20 117.3(3) . . ?
C14 C15 C20 123.6(3) . . ?
C17 C16 C15 122.3(3) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C16 C17 C18 117.5(3) . . ?
C16 C17 C19 122.2(3) . . ?
C18 C17 C19 120.3(3) . . ?
C13 C18 C17 122.7(3) . . ?
C13 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C15 127.7(3) . . ?
N3 C20 H20 116.1 . . ?
C15 C20 H20 116.1 . . ?
N3 C21 C22 114.4(2) . . ?
N3 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
N3 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 C23 114.9(3) . . ?
C21 C22 H22A 108.5 . . ?
C23 C22 H22A 108.5 . . ?
C21 C22 H22B 108.5 . . ?
C23 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
N4 C23 C22 113.1(2) . . ?
N4 C23 H23A 109.0 . . ?
C22 C23 H23A 109.0 . . ?
N4 C23 H23B 109.0 . . ?
C22 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
N4 C24 C6 111.8(2) . . ?
N4 C24 H24A 109.3 . . ?
C6 C24 H24A 109.3 . . ?
N4 C24 H24B 109.3 . . ?
C6 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
O3 C25 C26 128.5(3) . . ?
O3 C25 C28 115.0(3) . . ?
C26 C25 C28 116.5(3) . . ?
C27 C26 C25 120.8(3) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
O4 C27 C26 127.6(3) . . ?
O4 C27 C29 115.0(3) . . ?
C26 C27 C29 117.4(3) . . ?
F281 C28 F283 114.4(7) . . ?
F285 C28 F286 110.5(11) . . ?
F281 C28 F282 104.4(7) . . ?
F283 C28 F282 103.4(5) . . ?
F285 C28 F284 104.3(8) . . ?
F286 C28 F284 96.7(8) . . ?
F281 C28 C25 114.2(5) . . ?
F285 C28 C25 119.3(5) . . ?
F283 C28 C25 113.3(4) . . ?
F286 C28 C25 114.2(8) . . ?
F282 C28 C25 105.7(4) . . ?
F284 C28 C25 108.8(4) . . ?
F291 C29 F292 107.1(3) . . ?
F291 C29 F293 106.4(3) . . ?
F292 C29 F293 105.0(3) . . ?
F291 C29 C27 112.4(3) . . ?
F292 C29 C27 112.6(3) . . ?
F293 C29 C27 112.8(3) . . ?
O5 C30 C31 128.4(3) . . ?
O5 C30 C33 112.7(3) . . ?
C31 C30 C33 118.9(3) . . ?
C30 C31 C32 120.8(3) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
O6 C32 C31 127.5(3) . . ?
O6 C32 C34 115.7(3) . . ?
C31 C32 C34 116.8(3) . . ?
F333 C33 F331 107.3(3) . . ?
F333 C33 F332 106.7(3) . . ?
F331 C33 F332 106.4(3) . . ?
F333 C33 C30 111.9(3) . . ?
F331 C33 C30 110.2(3) . . ?
F332 C33 C30 113.9(3) . . ?
F346 C34 F345 117.5(9) . . ?
F342 C34 F343 108.4(5) . . ?
F342 C34 F341 102.8(5) . . ?
F343 C34 F341 101.8(4) . . ?
F346 C34 F344 105.5(7) . . ?
F345 C34 F344 105.9(7) . . ?
F346 C34 C32 110.9(4) . . ?
F345 C34 C32 108.9(5) . . ?
F342 C34 C32 116.6(4) . . ?
F343 C34 C32 113.5(3) . . ?
F341 C34 C32 112.3(3) . . ?
F344 C34 C32 107.6(4) . . ?
O7 C35 C36 128.1(3) . . ?
O7 C35 C38 115.8(3) . . ?
C36 C35 C38 116.1(3) . . ?
C35 C36 C37 120.7(3) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
O8 C37 C36 127.4(3) . . ?
O8 C37 C39 115.2(3) . . ?
C36 C37 C39 117.4(3) . . ?
F381 C38 F383 108.3(3) . . ?
F381 C38 F382 106.2(3) . . ?
F383 C38 F382 107.1(3) . . ?
F381 C38 C35 112.8(3) . . ?
F383 C38 C35 112.2(3) . . ?
F382 C38 C35 110.0(3) . . ?
F393 C39 F391 107.3(3) . . ?
F393 C39 F392 105.2(3) . . ?
F391 C39 F392 105.7(3) . . ?
F393 C39 C37 112.1(3) . . ?
F391 C39 C37 112.4(3) . . ?
F392 C39 C37 113.5(3) . . ?
O9 C40 C41 126.7(3) . . ?
O9 C40 C43 114.2(3) . . ?
C41 C40 C43 119.1(3) . . ?
C42 C41 C40 120.7(3) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
O10 C42 C41 128.3(3) . . ?
O10 C42 C44 112.7(3) . . ?
C41 C42 C44 118.9(3) . . ?
F431 C43 F432 108.3(4) . . ?
F431 C43 F433 107.7(3) . . ?
F432 C43 F433 104.5(3) . . ?
F431 C43 C40 111.8(3) . . ?
F432 C43 C40 111.4(3) . . ?
F433 C43 C40 112.8(3) . . ?
F442 C44 F441 110.4(7) . . ?
F442 C44 F443 98.3(7) . . ?
F441 C44 F443 106.4(4) . . ?
F441 C44 F444 103.0(7) . . ?
F443 C44 F444 116.8(8) . . ?
F442 C44 C42 117.7(9) . . ?
F441 C44 C42 111.7(3) . . ?
F443 C44 C42 110.9(3) . . ?
F444 C44 C42 107.7(8) . . ?

_refine_diff_density_max         1.009
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.125

####################################################################### 
# 
# 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_complex6
_database_code_depnum_ccdc_archive 'CCDC 2155413'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2022-05-12 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H34 Dy2 F24 N4 O10'
_chemical_formula_weight         1559.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   17.4671(7)
_cell_length_b                   15.8149(6)
_cell_length_c                   19.2355(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.169(2)
_cell_angle_gamma                90
_cell_volume                     5312.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    504
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      26.08

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_F_000             3016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.934
_shelx_estimated_absorpt_T_min   0.473
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6147
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80677
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.166
_diffrn_reflns_theta_max         29.190
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14323
_reflns_number_gt                11194
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0228P)²+7.3755P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14323
_refine_ls_number_parameters     839
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0680
_refine_ls_wR_factor_gt          0.0611
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.018
_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
F332 F 0.4047(4) 0.3430(6) 0.0188(4) 0.082(3) Uani 0.800(11) 1 d . . P A 1
F331 F 0.4698(4) 0.4463(3) 0.05227(18) 0.074(2) Uani 0.800(11) 1 d . . P A 1
F333 F 0.5247(3) 0.3302(6) 0.0399(2) 0.091(3) Uani 0.800(11) 1 d . . P A 1
F336 F 0.4753(18) 0.2823(10) 0.0247(7) 0.068(8) Uani 0.200(11) 1 d . . P A 2
F334 F 0.5136(10) 0.4059(13) 0.0450(7) 0.053(5) Uani 0.200(11) 1 d . U P A 2
F335 F 0.4034(14) 0.378(2) 0.0194(16) 0.073(12) Uani 0.200(11) 1 d . . P A 2
H4 H 0.139(2) 0.518(2) 0.076(2) 0.038(11) Uiso 1 1 d . . . . .
H2 H 0.374(2) 0.320(3) 0.381(2) 0.045 Uiso 1 1 d . U . . .
Dy1 Dy 0.30390(2) 0.30709(2) 0.25198(2) 0.01796(4) Uani 1 1 d . . . . .
Dy2 Dy 0.21658(2) 0.52152(2) 0.20500(2) 0.01744(4) Uani 1 1 d . . . . .
O1 O 0.21249(11) 0.37699(13) 0.18790(11) 0.0186(4) Uani 1 1 d . . . . .
O2 O 0.31301(12) 0.45237(14) 0.26190(11) 0.0200(5) Uani 1 1 d . . . . .
O3 O 0.33333(13) 0.17368(15) 0.29918(12) 0.0272(5) Uani 1 1 d . . . . .
O4 O 0.26230(12) 0.20091(14) 0.17132(11) 0.0234(5) Uani 1 1 d . . . . .
O5 O 0.37509(12) 0.32948(15) 0.14940(12) 0.0265(5) Uani 1 1 d . . . . .
O6 O 0.43707(12) 0.30851(15) 0.28137(12) 0.0281(5) Uani 1 1 d . . . . .
O7 O 0.25399(13) 0.61747(15) 0.29356(12) 0.0278(5) Uani 1 1 d . . . . .
O8 O 0.17711(14) 0.65703(15) 0.17229(12) 0.0291(5) Uani 1 1 d . . . . .
O9 O 0.08209(12) 0.51267(15) 0.17893(11) 0.0250(5) Uani 1 1 d . . . . .
O10 O 0.14834(13) 0.49162(15) 0.30943(12) 0.0274(5) Uani 1 1 d . . . . .
N1 N 0.17487(15) 0.26598(17) 0.29958(13) 0.0223(6) Uani 1 1 d . . . . .
N2 N 0.32796(16) 0.33367(18) 0.38211(14) 0.0230(6) Uani 1 1 d . . . . .
N3 N 0.34003(15) 0.57611(17) 0.15557(13) 0.0221(6) Uani 1 1 d . . . . .
N4 N 0.18779(16) 0.50718(18) 0.07460(14) 0.0213(6) Uani 1 1 d . . . . .
C1 C 0.15164(17) 0.34226(19) 0.15499(16) 0.0191(6) Uani 1 1 d . . . . .
C2 C 0.10097(18) 0.2895(2) 0.19063(17) 0.0222(7) Uani 1 1 d . . . . .
C3 C 0.03500(19) 0.2598(2) 0.15555(19) 0.0286(8) Uani 1 1 d . . . . .
H3 H 0.000071 0.225342 0.180001 0.034 Uiso 1 1 calc R U . . .
C4 C 0.01919(19) 0.2791(2) 0.08663(19) 0.0306(8) Uani 1 1 d . . . . .
C5 C 0.07076(19) 0.3310(2) 0.05245(18) 0.0268(7) Uani 1 1 d . . . . .
H5 H 0.060666 0.345283 0.005182 0.032 Uiso 1 1 calc R U . . .
C6 C 0.13648(17) 0.3626(2) 0.08514(16) 0.0206(6) Uani 1 1 d . . . . .
C7 C -0.0521(2) 0.2468(3) 0.0497(2) 0.0488(11) Uani 1 1 d . . . . .
H7A H -0.037779 0.206009 0.013939 0.073 Uiso 1 1 calc R U . . .
H7B H -0.079491 0.294295 0.027956 0.073 Uiso 1 1 calc R U . . .
H7C H -0.085256 0.219220 0.083385 0.073 Uiso 1 1 calc R U . . .
C8 C 0.11287(18) 0.2632(2) 0.26224(17) 0.0246(7) Uani 1 1 d . . . . .
H8 H 0.069193 0.241087 0.284558 0.030 Uiso 1 1 calc R U . . .
C9 C 0.16747(19) 0.2302(2) 0.37019(17) 0.0261(7) Uani 1 1 d . . . . .
H9A H 0.191310 0.173380 0.371095 0.031 Uiso 1 1 calc R U . . .
H9B H 0.112389 0.222923 0.379776 0.031 Uiso 1 1 calc R U . . .
C10 C 0.20369(19) 0.2832(2) 0.42809(17) 0.0278(8) Uani 1 1 d . . . . .
H10A H 0.188565 0.342910 0.420784 0.033 Uiso 1 1 calc R U . . .
H10B H 0.182295 0.264752 0.472882 0.033 Uiso 1 1 calc R U . . .
C11 C 0.28987(19) 0.2789(2) 0.43392(17) 0.0273(7) Uani 1 1 d . . . . .
H11A H 0.306363 0.296582 0.481287 0.033 Uiso 1 1 calc R U . . .
H11B H 0.306480 0.219704 0.427205 0.033 Uiso 1 1 calc R U . . .
C12 C 0.32675(19) 0.4237(2) 0.40406(17) 0.0250(7) Uani 1 1 d . . . . .
H12A H 0.338196 0.426953 0.454606 0.030 Uiso 1 1 calc R U . . .
H12B H 0.274683 0.446747 0.395747 0.030 Uiso 1 1 calc R U . . .
C13 C 0.38335(18) 0.4771(2) 0.36613(17) 0.0228(7) Uani 1 1 d . . . . .
C14 C 0.37123(17) 0.4922(2) 0.29536(16) 0.0208(7) Uani 1 1 d . . . . .
C15 C 0.41887(17) 0.5482(2) 0.26057(16) 0.0217(7) Uani 1 1 d . . . . .
C16 C 0.48153(18) 0.5841(2) 0.29655(18) 0.0259(7) Uani 1 1 d . . . . .
H16 H 0.515494 0.619703 0.272096 0.031 Uiso 1 1 calc R U . . .
C17 C 0.49534(18) 0.5691(2) 0.36644(18) 0.0285(8) Uani 1 1 d . . . . .
C18 C 0.44469(19) 0.5158(2) 0.40023(18) 0.0282(8) Uani 1 1 d . . . . .
H18 H 0.452437 0.505597 0.448531 0.034 Uiso 1 1 calc R U . . .
C19 C 0.5625(2) 0.6081(3) 0.4051(2) 0.0428(10) Uani 1 1 d . . . . .
H19A H 0.600786 0.564398 0.415595 0.064 Uiso 1 1 calc R U . . .
H19B H 0.545022 0.633210 0.448589 0.064 Uiso 1 1 calc R U . . .
H19C H 0.585395 0.652138 0.376289 0.064 Uiso 1 1 calc R U . . .
C20 C 0.40405(18) 0.5781(2) 0.18979(17) 0.0228(7) Uani 1 1 d . . . . .
H20 H 0.446408 0.601621 0.166376 0.027 Uiso 1 1 calc R U . . .
C21 C 0.3405(2) 0.6218(2) 0.08842(16) 0.0271(7) Uani 1 1 d . . . . .
H21A H 0.393990 0.637430 0.078063 0.032 Uiso 1 1 calc R U . . .
H21B H 0.310995 0.674815 0.093188 0.032 Uiso 1 1 calc R U . . .
C22 C 0.30744(19) 0.5720(2) 0.02744(16) 0.0262(7) Uani 1 1 d . . . . .
H22A H 0.327450 0.513469 0.029834 0.031 Uiso 1 1 calc R U . . .
H22B H 0.325561 0.597556 -0.016232 0.031 Uiso 1 1 calc R U . . .
C23 C 0.22043(19) 0.5686(2) 0.02461(17) 0.0257(7) Uani 1 1 d . . . . .
H23A H 0.200051 0.625639 0.034684 0.031 Uiso 1 1 calc R U . . .
H23B H 0.203330 0.553075 -0.023080 0.031 Uiso 1 1 calc R U . . .
C24 C 0.19135(19) 0.4193(2) 0.04811(16) 0.0238(7) Uani 1 1 d . . . . .
H24A H 0.244080 0.397316 0.054612 0.029 Uiso 1 1 calc R U . . .
H24B H 0.178817 0.419006 -0.002317 0.029 Uiso 1 1 calc R U . . .
C25 C 0.31330(19) 0.0990(2) 0.28638(18) 0.0266(7) Uani 1 1 d . . . . .
C26 C 0.2731(2) 0.0689(2) 0.22938(18) 0.0304(8) Uani 1 1 d . . . . .
H26 H 0.260230 0.010572 0.226748 0.036 Uiso 1 1 calc R U . . .
C27 C 0.25081(19) 0.1232(2) 0.17517(17) 0.0247(7) Uani 1 1 d . . . . .
C28 C 0.3361(2) 0.0367(2) 0.3446(2) 0.0389(9) Uani 1 1 d . . . . .
C29 C 0.2069(2) 0.0836(2) 0.1134(2) 0.0324(8) Uani 1 1 d . . . . .
C30 C 0.44365(19) 0.3422(2) 0.13610(17) 0.0256(7) Uani 1 1 d . . . . .
C31 C 0.50659(19) 0.3429(2) 0.18203(18) 0.0310(8) Uani 1 1 d . . . . .
H31 H 0.556144 0.354853 0.165110 0.037 Uiso 1 1 calc R U . . .
C32 C 0.49745(18) 0.3263(2) 0.25152(18) 0.0242(7) Uani 1 1 d . . . . .
C33 C 0.4605(2) 0.3608(3) 0.0597(2) 0.0367(9) Uani 1 1 d . . . . .
C34 C 0.5695(2) 0.3299(3) 0.2991(2) 0.0329(8) Uani 1 1 d . . . . .
C35 C 0.23846(19) 0.6917(2) 0.30892(18) 0.0275(8) Uani 1 1 d . . . . .
C36 C 0.1971(2) 0.7493(2) 0.2681(2) 0.0380(9) Uani 1 1 d . . . . .
H36 H 0.186524 0.804034 0.285726 0.046 Uiso 1 1 calc R U . . .
C37 C 0.1715(2) 0.7273(2) 0.2021(2) 0.0325(8) Uani 1 1 d . . . . .
C38 C 0.2704(2) 0.7198(3) 0.3798(2) 0.0413(10) Uani 1 1 d . . . . .
C39 C 0.1305(3) 0.7938(3) 0.1568(3) 0.0535(12) Uani 1 1 d . . . . .
C40 C 0.02205(18) 0.5087(2) 0.21257(17) 0.0242(7) Uani 1 1 d . . . . .
C41 C 0.0157(2) 0.5035(3) 0.28389(19) 0.0354(9) Uani 1 1 d . . . . .
H41 H -0.033550 0.506122 0.303921 0.042 Uiso 1 1 calc R U . . .
C42 C 0.08019(19) 0.4945(2) 0.32682(17) 0.0251(7) Uani 1 1 d . . . . .
C43 C -0.0526(2) 0.5094(3) 0.16859(19) 0.0346(9) Uani 1 1 d . . . . .
C44 C 0.0658(2) 0.4844(3) 0.40504(19) 0.0323(8) Uani 1 1 d . . . . .
F281 F 0.41010(14) 0.03844(17) 0.35771(15) 0.0636(8) Uani 1 1 d . . . . .
F282 F 0.31683(16) -0.04297(14) 0.33117(13) 0.0572(7) Uani 1 1 d . . . . .
F283 F 0.30123(16) 0.05805(16) 0.40316(12) 0.0566(7) Uani 1 1 d . . . . .
F291 F 0.2502(3) 0.0609(7) 0.0639(3) 0.092(3) Uani 0.65 1 d . . P B 1
F292 F 0.1634(4) 0.0202(4) 0.1280(3) 0.077(2) Uani 0.65 1 d . . P B 1
F293 F 0.1567(4) 0.1389(3) 0.0823(4) 0.0760(18) Uani 0.65 1 d . . P B 1
F294 F 0.2151(10) 0.1246(8) 0.0605(4) 0.076(4) Uani 0.35 1 d . . P B 2
F295 F 0.2398(7) 0.0065(6) 0.1012(6) 0.069(3) Uani 0.35 1 d . . P B 2
F296 F 0.1414(6) 0.0696(10) 0.1308(7) 0.076(5) Uani 0.35 1 d . . P B 2
F341 F 0.59976(17) 0.40413(18) 0.30145(17) 0.0806(10) Uani 1 1 d . . . . .
F342 F 0.62253(16) 0.2774(2) 0.27872(17) 0.0854(11) Uani 1 1 d . . . . .
F343 F 0.55541(15) 0.3075(3) 0.36299(15) 0.0918(12) Uani 1 1 d . . . . .
F381 F 0.24847(18) 0.66901(19) 0.42906(13) 0.0720(9) Uani 1 1 d . . . . .
F382 F 0.34524(14) 0.7213(2) 0.38069(15) 0.0789(10) Uani 1 1 d . . . . .
F383 F 0.2464(2) 0.79614(18) 0.39808(16) 0.0815(10) Uani 1 1 d . . . . .
F391 F 0.05991(17) 0.7685(2) 0.14048(18) 0.0876(11) Uani 1 1 d . . . . .
F392 F 0.0979(15) 0.856(2) 0.1896(19) 0.094(11) Uani 0.25 1 d . . P C 1
F394 F 0.1343(5) 0.8707(6) 0.1874(7) 0.092(3) Uani 0.75 1 d . . P C 2
F393 F 0.16476(19) 0.80525(17) 0.09784(15) 0.0711(9) Uani 1 1 d . . . . .
F431 F -0.07821(17) 0.43293(18) 0.15783(19) 0.0917(12) Uani 1 1 d D . . . .
F432 F -0.10829(14) 0.55046(19) 0.19869(15) 0.0685(9) Uani 1 1 d D . . . .
F433 F -0.0450(3) 0.5632(4) 0.1140(3) 0.0430(15) Uani 0.5 1 d . . P D 1
F434 F -0.0407(5) 0.5256(4) 0.1007(4) 0.069(3) Uani 0.5 1 d D U P D 2
F441 F 0.12686(13) 0.50144(17) 0.44359(11) 0.0488(6) Uani 1 1 d . . . . .
F442 F 0.04625(15) 0.40467(16) 0.41906(12) 0.0536(7) Uani 1 1 d . . . . .
F443 F 0.00910(14) 0.53363(18) 0.42578(12) 0.0562(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F332 C33 1.272(7) . ?
F331 C33 1.369(6) . ?
F333 C33 1.287(5) . ?
F336 C33 1.439(15) . ?
F334 C33 1.209(14) . ?
F335 C33 1.28(2) . ?
Dy1 O1 2.283(2) . ?
Dy1 O2 2.311(2) . ?
Dy1 O3 2.350(2) . ?
Dy1 O5 2.380(2) . ?
Dy1 O6 2.383(2) . ?
Dy1 O4 2.389(2) . ?
Dy1 N1 2.535(3) . ?
Dy1 N2 2.564(3) . ?
Dy1 Dy2 3.8194(2) . ?
Dy2 O2 2.271(2) . ?
Dy2 O1 2.310(2) . ?
Dy2 O8 2.334(2) . ?
Dy2 O7 2.364(2) . ?
Dy2 O9 2.396(2) . ?
Dy2 O10 2.404(2) . ?
Dy2 N3 2.526(3) . ?
Dy2 N4 2.558(3) . ?
O1 C1 1.343(3) . ?
O2 C14 1.348(4) . ?
O3 C25 1.255(4) . ?
O4 C27 1.247(4) . ?
O5 C30 1.246(4) . ?
O6 C32 1.243(4) . ?
O7 C35 1.242(4) . ?
O8 C37 1.255(4) . ?
O9 C40 1.245(4) . ?
O10 C42 1.244(4) . ?
N1 C8 1.288(4) . ?
N1 C9 1.480(4) . ?
N2 C12 1.485(4) . ?
N2 C11 1.487(4) . ?
N2 H2 0.83(4) . ?
N3 C20 1.286(4) . ?
N3 C21 1.480(4) . ?
N4 C24 1.482(4) . ?
N4 C23 1.489(4) . ?
N4 H4 0.87(4) . ?
C1 C6 1.401(4) . ?
C1 C2 1.405(4) . ?
C2 C3 1.404(4) . ?
C2 C8 1.450(4) . ?
C3 C4 1.383(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(5) . ?
C4 C7 1.509(5) . ?
C5 C6 1.391(4) . ?
C5 H5 0.9500 . ?
C6 C24 1.503(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 0.9500 . ?
C9 C10 1.521(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.509(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.501(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.387(4) . ?
C13 C14 1.394(4) . ?
C14 C15 1.395(4) . ?
C15 C16 1.403(4) . ?
C15 C20 1.459(4) . ?
C16 C17 1.381(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(5) . ?
C17 C19 1.508(4) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C21 C22 1.518(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.521(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.375(5) . ?
C25 C28 1.538(5) . ?
C26 C27 1.401(5) . ?
C26 H26 0.9500 . ?
C27 C29 1.535(5) . ?
C28 F281 1.313(5) . ?
C28 F282 1.328(5) . ?
C28 F283 1.335(5) . ?
C29 F294 1.217(8) . ?
C29 F296 1.220(10) . ?
C29 F291 1.279(6) . ?
C29 F292 1.293(6) . ?
C29 F293 1.366(6) . ?
C29 F295 1.371(9) . ?
C30 C31 1.396(5) . ?
C30 C33 1.532(5) . ?
C31 C32 1.375(5) . ?
C31 H31 0.9500 . ?
C32 C34 1.542(5) . ?
C34 F341 1.287(4) . ?
C34 F343 1.308(4) . ?
C34 F342 1.309(4) . ?
C35 C36 1.394(5) . ?
C35 C38 1.529(5) . ?
C36 C37 1.382(5) . ?
C36 H36 0.9500 . ?
C37 C39 1.534(6) . ?
C38 F381 1.305(5) . ?
C38 F382 1.308(5) . ?
C38 F383 1.327(5) . ?
C39 F393 1.305(6) . ?
C39 F392 1.31(3) . ?
C39 F391 1.328(6) . ?
C39 F394 1.352(11) . ?
C40 C41 1.381(5) . ?
C40 C43 1.540(5) . ?
C41 C42 1.391(5) . ?
C41 H41 0.9500 . ?
C42 C44 1.539(5) . ?
C43 F431 1.304(5) . ?
C43 F432 1.314(4) . ?
C43 F434 1.350(8) . ?
C43 F433 1.361(6) . ?
C44 F441 1.314(4) . ?
C44 F443 1.328(4) . ?
C44 F442 1.335(4) . ?

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 Dy1 O2 67.00(7) . . ?
O1 Dy1 O3 142.06(8) . . ?
O2 Dy1 O3 147.86(8) . . ?
O1 Dy1 O5 81.48(7) . . ?
O2 Dy1 O5 83.35(8) . . ?
O3 Dy1 O5 109.88(8) . . ?
O1 Dy1 O6 142.40(8) . . ?
O2 Dy1 O6 84.59(8) . . ?
O3 Dy1 O6 73.26(8) . . ?
O5 Dy1 O6 70.81(8) . . ?
O1 Dy1 O4 77.86(7) . . ?
O2 Dy1 O4 140.53(7) . . ?
O3 Dy1 O4 71.41(8) . . ?
O5 Dy1 O4 73.94(8) . . ?
O6 Dy1 O4 116.30(8) . . ?
O1 Dy1 N1 72.66(8) . . ?
O2 Dy1 N1 106.59(8) . . ?
O3 Dy1 N1 79.59(8) . . ?
O5 Dy1 N1 145.19(8) . . ?
O6 Dy1 N1 141.97(8) . . ?
O4 Dy1 N1 78.08(8) . . ?
O1 Dy1 N2 123.13(8) . . ?
O2 Dy1 N2 75.33(8) . . ?
O3 Dy1 N2 74.92(9) . . ?
O5 Dy1 N2 134.97(8) . . ?
O6 Dy1 N2 68.11(8) . . ?
O4 Dy1 N2 142.25(8) . . ?
N1 Dy1 N2 79.55(9) . . ?
O1 Dy1 Dy2 33.97(5) . . ?
O2 Dy1 Dy2 33.19(5) . . ?
O3 Dy1 Dy2 166.38(6) . . ?
O5 Dy1 Dy2 83.37(6) . . ?
O6 Dy1 Dy2 115.53(6) . . ?
O4 Dy1 Dy2 110.84(5) . . ?
N1 Dy1 Dy2 87.68(6) . . ?
N2 Dy1 Dy2 98.17(6) . . ?
O2 Dy2 O1 67.20(7) . . ?
O2 Dy2 O8 141.66(8) . . ?
O1 Dy2 O8 149.56(8) . . ?
O2 Dy2 O7 76.72(8) . . ?
O1 Dy2 O7 138.17(8) . . ?
O8 Dy2 O7 71.37(8) . . ?
O2 Dy2 O9 141.92(8) . . ?
O1 Dy2 O9 83.40(7) . . ?
O8 Dy2 O9 73.40(8) . . ?
O7 Dy2 O9 116.34(8) . . ?
O2 Dy2 O10 82.99(8) . . ?
O1 Dy2 O10 84.83(8) . . ?
O8 Dy2 O10 104.90(8) . . ?
O7 Dy2 O10 70.02(8) . . ?
O9 Dy2 O10 70.28(7) . . ?
O2 Dy2 N3 73.48(8) . . ?
O1 Dy2 N3 107.98(8) . . ?
O8 Dy2 N3 80.47(9) . . ?
O7 Dy2 N3 80.00(8) . . ?
O9 Dy2 N3 141.43(8) . . ?
O10 Dy2 N3 145.42(8) . . ?
O2 Dy2 N4 123.98(8) . . ?
O1 Dy2 N4 76.58(8) . . ?
O8 Dy2 N4 76.47(8) . . ?
O7 Dy2 N4 144.05(9) . . ?
O9 Dy2 N4 67.51(8) . . ?
O10 Dy2 N4 135.33(8) . . ?
N3 Dy2 N4 79.25(9) . . ?
O2 Dy2 Dy1 33.86(5) . . ?
O1 Dy2 Dy1 33.51(5) . . ?
O8 Dy2 Dy1 173.48(6) . . ?
O7 Dy2 Dy1 107.24(6) . . ?
O9 Dy2 Dy1 112.50(6) . . ?
O10 Dy2 Dy1 80.21(6) . . ?
N3 Dy2 Dy1 93.02(6) . . ?
N4 Dy2 Dy1 102.88(6) . . ?
C1 O1 Dy1 126.47(18) . . ?
C1 O1 Dy2 119.57(18) . . ?
Dy1 O1 Dy2 112.53(8) . . ?
C14 O2 Dy2 123.37(19) . . ?
C14 O2 Dy1 123.62(18) . . ?
Dy2 O2 Dy1 112.95(8) . . ?
C25 O3 Dy1 135.4(2) . . ?
C27 O4 Dy1 134.5(2) . . ?
C30 O5 Dy1 135.6(2) . . ?
C32 O6 Dy1 136.5(2) . . ?
C35 O7 Dy2 136.0(2) . . ?
C37 O8 Dy2 135.7(2) . . ?
C40 O9 Dy2 136.6(2) . . ?
C42 O10 Dy2 135.3(2) . . ?
C8 N1 C9 114.3(3) . . ?
C8 N1 Dy1 123.4(2) . . ?
C9 N1 Dy1 121.65(19) . . ?
C12 N2 C11 111.0(3) . . ?
C12 N2 Dy1 115.58(19) . . ?
C11 N2 Dy1 119.5(2) . . ?
C12 N2 H2 106(3) . . ?
C11 N2 H2 108(3) . . ?
Dy1 N2 H2 94(3) . . ?
C20 N3 C21 114.5(3) . . ?
C20 N3 Dy2 123.7(2) . . ?
C21 N3 Dy2 121.0(2) . . ?
C24 N4 C23 111.8(3) . . ?
C24 N4 Dy2 114.30(19) . . ?
C23 N4 Dy2 120.3(2) . . ?
C24 N4 H4 104(3) . . ?
C23 N4 H4 107(3) . . ?
Dy2 N4 H4 97(3) . . ?
O1 C1 C6 119.3(3) . . ?
O1 C1 C2 120.9(3) . . ?
C6 C1 C2 119.7(3) . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 C8 117.4(3) . . ?
C1 C2 C8 123.7(3) . . ?
C4 C3 C2 122.2(3) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 117.6(3) . . ?
C3 C4 C7 121.5(3) . . ?
C5 C4 C7 120.8(3) . . ?
C6 C5 C4 122.3(3) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 C24 121.9(3) . . ?
C1 C6 C24 118.8(3) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C2 128.5(3) . . ?
N1 C8 H8 115.7 . . ?
C2 C8 H8 115.7 . . ?
N1 C9 C10 114.7(3) . . ?
N1 C9 H9A 108.6 . . ?
C10 C9 H9A 108.6 . . ?
N1 C9 H9B 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C11 C10 C9 115.4(3) . . ?
C11 C10 H10A 108.4 . . ?
C9 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
C9 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
N2 C11 C10 112.6(3) . . ?
N2 C11 H11A 109.1 . . ?
C10 C11 H11A 109.1 . . ?
N2 C11 H11B 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
N2 C12 C13 112.8(3) . . ?
N2 C12 H12A 109.0 . . ?
C13 C12 H12A 109.0 . . ?
N2 C12 H12B 109.0 . . ?
C13 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C18 C13 C14 119.1(3) . . ?
C18 C13 C12 121.9(3) . . ?
C14 C13 C12 118.9(3) . . ?
O2 C14 C13 119.0(3) . . ?
O2 C14 C15 121.2(3) . . ?
C13 C14 C15 119.8(3) . . ?
C14 C15 C16 119.1(3) . . ?
C14 C15 C20 123.8(3) . . ?
C16 C15 C20 116.8(3) . . ?
C17 C16 C15 122.0(3) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C18 117.2(3) . . ?
C16 C17 C19 121.9(3) . . ?
C18 C17 C19 120.8(3) . . ?
C13 C18 C17 122.6(3) . . ?
C13 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C15 127.3(3) . . ?
N3 C20 H20 116.4 . . ?
C15 C20 H20 116.4 . . ?
N3 C21 C22 114.4(3) . . ?
N3 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
N3 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 C23 114.2(3) . . ?
C21 C22 H22A 108.7 . . ?
C23 C22 H22A 108.7 . . ?
C21 C22 H22B 108.7 . . ?
C23 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
N4 C23 C22 113.3(3) . . ?
N4 C23 H23A 108.9 . . ?
C22 C23 H23A 108.9 . . ?
N4 C23 H23B 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
N4 C24 C6 111.4(3) . . ?
N4 C24 H24A 109.3 . . ?
C6 C24 H24A 109.3 . . ?
N4 C24 H24B 109.3 . . ?
C6 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
O3 C25 C26 128.2(3) . . ?
O3 C25 C28 113.2(3) . . ?
C26 C25 C28 118.6(3) . . ?
C25 C26 C27 120.7(3) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
O4 C27 C26 127.3(3) . . ?
O4 C27 C29 115.8(3) . . ?
C26 C27 C29 116.9(3) . . ?
F281 C28 F282 107.6(3) . . ?
F281 C28 F283 107.3(4) . . ?
F282 C28 F283 106.7(3) . . ?
F281 C28 C25 111.4(3) . . ?
F282 C28 C25 113.9(3) . . ?
F283 C28 C25 109.7(3) . . ?
F294 C29 F296 116.9(10) . . ?
F291 C29 F292 107.7(6) . . ?
F291 C29 F293 103.8(5) . . ?
F292 C29 F293 102.5(5) . . ?
F294 C29 F295 105.9(9) . . ?
F296 C29 F295 106.5(8) . . ?
F294 C29 C27 111.4(5) . . ?
F296 C29 C27 108.6(6) . . ?
F291 C29 C27 113.4(4) . . ?
F292 C29 C27 115.8(4) . . ?
F293 C29 C27 112.5(3) . . ?
F295 C29 C27 106.9(5) . . ?
O5 C30 C31 128.2(3) . . ?
O5 C30 C33 115.6(3) . . ?
C31 C30 C33 116.2(3) . . ?
C32 C31 C30 120.6(3) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
O6 C32 C31 127.5(3) . . ?
O6 C32 C34 115.1(3) . . ?
C31 C32 C34 117.4(3) . . ?
F334 C33 F335 108.9(16) . . ?
F332 C33 F333 113.2(6) . . ?
F332 C33 F331 104.2(5) . . ?
F333 C33 F331 103.6(4) . . ?
F334 C33 F336 104.7(11) . . ?
F335 C33 F336 92.6(15) . . ?
F334 C33 C30 120.1(7) . . ?
F332 C33 C30 113.1(4) . . ?
F335 C33 C30 117.4(14) . . ?
F333 C33 C30 113.4(3) . . ?
F331 C33 C30 108.4(4) . . ?
F336 C33 C30 108.8(6) . . ?
F341 C34 F343 107.4(4) . . ?
F341 C34 F342 107.3(3) . . ?
F343 C34 F342 104.9(3) . . ?
F341 C34 C32 112.6(3) . . ?
F343 C34 C32 112.3(3) . . ?
F342 C34 C32 111.9(3) . . ?
O7 C35 C36 126.6(3) . . ?
O7 C35 C38 114.2(3) . . ?
C36 C35 C38 119.2(3) . . ?
C37 C36 C35 120.5(3) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
O8 C37 C36 128.0(3) . . ?
O8 C37 C39 112.8(3) . . ?
C36 C37 C39 119.2(4) . . ?
F381 C38 F382 108.1(4) . . ?
F381 C38 F383 105.6(4) . . ?
F382 C38 F383 107.5(4) . . ?
F381 C38 C35 111.2(3) . . ?
F382 C38 C35 111.3(3) . . ?
F383 C38 C35 112.9(4) . . ?
F393 C39 F392 121.7(17) . . ?
F393 C39 F391 106.1(4) . . ?
F392 C39 F391 86.1(13) . . ?
F393 C39 F394 103.5(6) . . ?
F391 C39 F394 114.3(5) . . ?
F393 C39 C37 111.8(4) . . ?
F392 C39 C37 116.5(16) . . ?
F391 C39 C37 110.3(4) . . ?
F394 C39 C37 110.6(6) . . ?
O9 C40 C41 127.2(3) . . ?
O9 C40 C43 115.3(3) . . ?
C41 C40 C43 117.5(3) . . ?
C40 C41 C42 121.0(3) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
O10 C42 C41 127.8(3) . . ?
O10 C42 C44 115.8(3) . . ?
C41 C42 C44 116.4(3) . . ?
F431 C43 F432 105.9(3) . . ?
F431 C43 F434 94.7(4) . . ?
F432 C43 F434 117.5(5) . . ?
F431 C43 F433 119.7(4) . . ?
F432 C43 F433 96.6(4) . . ?
F431 C43 C40 111.4(3) . . ?
F432 C43 C40 112.8(3) . . ?
F434 C43 C40 112.8(5) . . ?
F433 C43 C40 109.5(4) . . ?
F441 C44 F443 108.2(3) . . ?
F441 C44 F442 106.8(3) . . ?
F443 C44 F442 107.3(3) . . ?
F441 C44 C42 112.6(3) . . ?
F443 C44 C42 111.7(3) . . ?
F442 C44 C42 110.1(3) . . ?

_refine_diff_density_max         1.273
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.125

