# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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 1967281'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2020-09-15 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H52 Cl2 Dy2 N4 O10'
_chemical_formula_weight         1168.77

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'
Cl Cl 0.1484 0.1585 '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                   12.2038(9)
_cell_length_b                   15.3000(11)
_cell_length_c                   12.3636(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.697(2)
_cell_angle_gamma                90
_cell_volume                     2222.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    456
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      25.20

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_F_000             1156
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.516
_shelx_estimated_absorpt_T_min   0.486
_shelx_estimated_absorpt_T_max   0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6297
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_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            58354
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.470
_diffrn_reflns_theta_max         30.570
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6803
_reflns_number_gt                6018
_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)+(0.0079P)²+4.8157P] 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         6803
_refine_ls_number_parameters     278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0604
_refine_ls_wR_factor_gt          0.0570
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_restrained_S_all      1.158
_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 0.51387(2) 0.61111(2) 0.57908(2) 0.02926(4) Uani 1 1 d . . . . .
Cl1 Cl 0.42924(7) 0.70505(6) -0.03452(6) 0.04232(18) Uani 1 1 d . . . . .
O1 O 0.49288(17) 0.54335(13) 0.40843(16) 0.0312(4) Uani 1 1 d . . . . .
O2 O 0.48331(19) 0.73851(14) 0.66853(18) 0.0375(5) Uani 1 1 d . . . . .
O3 O 0.56789(19) 0.72551(15) 0.48394(19) 0.0398(5) Uani 1 1 d . . . . .
O4 O 0.61573(18) 0.59062(15) 0.76528(18) 0.0384(5) Uani 1 1 d . . . . .
O5 O 0.70413(19) 0.59017(18) 0.5812(2) 0.0471(6) Uani 1 1 d . . . . .
N1 N 0.32537(19) 0.66309(17) 0.4402(2) 0.0309(5) Uani 1 1 d . . . . .
N2 N 0.6313(2) 0.42203(18) 0.3076(2) 0.0347(5) Uani 1 1 d . . . . .
C1 C 0.4796(2) 0.58515(19) 0.3117(2) 0.0295(6) Uani 1 1 d . . . . .
C2 C 0.3890(2) 0.64385(19) 0.2698(2) 0.0290(5) Uani 1 1 d . . . . .
C3 C 0.3733(2) 0.68041(19) 0.1626(2) 0.0303(6) Uani 1 1 d . . . . .
H3 H 0.310435 0.718003 0.132557 0.036 Uiso 1 1 calc R U . . .
C4 C 0.4494(3) 0.6616(2) 0.1006(2) 0.0329(6) Uani 1 1 d . . . . .
C5 C 0.5420(3) 0.6081(2) 0.1437(3) 0.0361(6) Uani 1 1 d . . . . .
H5 H 0.594827 0.597368 0.101122 0.043 Uiso 1 1 calc R U . . .
C6 C 0.5587(3) 0.5698(2) 0.2485(3) 0.0338(6) Uani 1 1 d . . . . .
C7 C 0.3101(2) 0.6704(2) 0.3341(2) 0.0309(6) Uani 1 1 d . . . . .
H7 H 0.240138 0.695581 0.292726 0.037 Uiso 1 1 calc R U . . .
C8 C 0.2351(2) 0.7022(2) 0.4833(3) 0.0350(6) Uani 1 1 d . . . . .
H8A H 0.170612 0.719053 0.418916 0.042 Uiso 1 1 calc R U . . .
H8B H 0.264827 0.756086 0.525405 0.042 Uiso 1 1 calc R U . . .
C9 C 0.6610(3) 0.5143(2) 0.2992(3) 0.0395(7) Uani 1 1 d . . . . .
H9A H 0.715236 0.519050 0.252746 0.047 Uiso 1 1 calc R U . . .
H9B H 0.699352 0.536678 0.375202 0.047 Uiso 1 1 calc R U . . .
C10 C 0.7326(3) 0.3654(2) 0.3204(3) 0.0405(7) Uani 1 1 d . . . . .
H10A H 0.778256 0.388231 0.271563 0.049 Uiso 1 1 calc R U . . .
H10B H 0.706675 0.305950 0.293743 0.049 Uiso 1 1 calc R U . . .
C11 C 0.8086(3) 0.3590(2) 0.4400(3) 0.0403(7) Uani 1 1 d . . . . .
H11A H 0.817683 0.418149 0.473649 0.048 Uiso 1 1 calc R U . . .
H11B H 0.884812 0.338688 0.437256 0.048 Uiso 1 1 calc R U . . .
C12 C 0.4895(3) 0.8193(2) 0.6512(3) 0.0348(6) Uani 1 1 d . . . . .
C13 C 0.5286(3) 0.8557(2) 0.5655(3) 0.0459(8) Uani 1 1 d . . . . .
H13 H 0.530484 0.917581 0.560072 0.055 Uiso 1 1 calc R U . . .
C14 C 0.5656(3) 0.8061(2) 0.4865(3) 0.0376(7) Uani 1 1 d . . . . .
C15 C 0.4507(4) 0.8784(2) 0.7317(3) 0.0537(9) Uani 1 1 d . . . . .
H15A H 0.372624 0.863157 0.731421 0.081 Uiso 1 1 calc R U . . .
H15B H 0.453214 0.939348 0.708224 0.081 Uiso 1 1 calc R U . . .
H15C H 0.501115 0.870870 0.807627 0.081 Uiso 1 1 calc R U . . .
C16 C 0.6079(3) 0.8513(3) 0.3964(3) 0.0535(9) Uani 1 1 d . . . . .
H16A H 0.690109 0.842214 0.411228 0.080 Uiso 1 1 calc R U . . .
H16B H 0.591911 0.914050 0.397018 0.080 Uiso 1 1 calc R U . . .
H16C H 0.569004 0.826879 0.322756 0.080 Uiso 1 1 calc R U . . .
C17 C 0.7155(3) 0.5704(2) 0.8159(3) 0.0361(6) Uani 1 1 d . . . . .
C18 C 0.8066(3) 0.5664(3) 0.7692(3) 0.0448(8) Uani 1 1 d . . . . .
H18 H 0.880033 0.554597 0.817443 0.054 Uiso 1 1 calc R U . . .
C19 C 0.7961(3) 0.5791(2) 0.6542(3) 0.0360(6) Uani 1 1 d . . . . .
C20 C 0.7350(3) 0.5490(3) 0.9394(3) 0.0471(8) Uani 1 1 d . . . . .
H20A H 0.701895 0.595221 0.975656 0.071 Uiso 1 1 calc R U . . .
H20B H 0.816872 0.545016 0.975422 0.071 Uiso 1 1 calc R U . . .
H20C H 0.698687 0.493077 0.947096 0.071 Uiso 1 1 calc R U . . .
C21 C 0.9033(3) 0.5801(3) 0.6132(3) 0.0446(8) Uani 1 1 d . . . . .
H21A H 0.924802 0.520055 0.600621 0.067 Uiso 1 1 calc R U . . .
H21B H 0.965396 0.607992 0.669980 0.067 Uiso 1 1 calc R U . . .
H21C H 0.888606 0.613063 0.542747 0.067 Uiso 1 1 calc R U . . .
H2N H 0.584(3) 0.412(3) 0.233(3) 0.054 Uiso 1 1 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 2.3020(19) . ?
Dy O3 2.302(2) . ?
Dy O2 2.321(2) . ?
Dy O4 2.323(2) . ?
Dy O5 2.337(2) . ?
Dy O1 2.371(2) 3_666 ?
Dy N2 2.588(2) 3_666 ?
Dy N1 2.595(2) . ?
Dy Dy 3.8909(4) 3_666 ?
Cl1 C4 1.753(3) . ?
O1 C1 1.327(3) . ?
O2 C12 1.261(4) . ?
O3 C14 1.234(4) . ?
O4 C17 1.248(4) . ?
O5 C19 1.247(4) . ?
N1 C7 1.279(4) . ?
N1 C8 1.474(3) . ?
N2 C9 1.468(4) . ?
N2 C10 1.482(4) . ?
N2 H2N 0.95(4) . ?
C1 C2 1.410(4) . ?
C1 C6 1.415(4) . ?
C2 C3 1.403(4) . ?
C2 C7 1.462(4) . ?
C3 C4 1.386(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(5) . ?
C5 C6 1.386(4) . ?
C5 H5 0.9500 . ?
C6 C9 1.500(4) . ?
C7 H7 0.9500 . ?
C8 C11 1.527(4) 3_666 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.521(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.391(4) . ?
C12 C15 1.512(4) . ?
C13 C14 1.403(5) . ?
C13 H13 0.9500 . ?
C14 C16 1.515(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.386(4) . ?
C17 C20 1.517(4) . ?
C18 C19 1.406(5) . ?
C18 H18 0.9500 . ?
C19 C21 1.526(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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 81.40(7) . . ?
O1 Dy O2 145.36(7) . . ?
O3 Dy O2 73.15(8) . . ?
O1 Dy O4 138.13(7) . . ?
O3 Dy O4 117.29(8) . . ?
O2 Dy O4 75.69(8) . . ?
O1 Dy O5 79.18(8) . . ?
O3 Dy O5 71.87(9) . . ?
O2 Dy O5 113.40(9) . . ?
O4 Dy O5 72.96(8) . . ?
O1 Dy O1 67.27(8) . 3_666 ?
O3 Dy O1 144.17(7) . 3_666 ?
O2 Dy O1 142.49(7) . 3_666 ?
O4 Dy O1 79.61(8) . 3_666 ?
O5 Dy O1 85.10(8) . 3_666 ?
O1 Dy N2 119.01(8) . 3_666 ?
O3 Dy N2 139.27(8) . 3_666 ?
O2 Dy N2 71.63(8) . 3_666 ?
O4 Dy N2 72.44(8) . 3_666 ?
O5 Dy N2 142.24(8) . 3_666 ?
O1 Dy N2 74.25(7) 3_666 3_666 ?
O1 Dy N1 70.90(7) . . ?
O3 Dy N1 75.77(8) . . ?
O2 Dy N1 80.20(8) . . ?
O4 Dy N1 146.92(7) . . ?
O5 Dy N1 138.55(8) . . ?
O1 Dy N1 107.96(8) 3_666 . ?
N2 Dy N1 78.70(8) 3_666 . ?
O1 Dy Dy 34.20(5) . 3_666 ?
O3 Dy Dy 113.93(6) . 3_666 ?
O2 Dy Dy 165.96(6) . 3_666 ?
O4 Dy Dy 109.31(6) . 3_666 ?
O5 Dy Dy 80.61(7) . 3_666 ?
O1 Dy Dy 33.07(5) 3_666 3_666 ?
N2 Dy Dy 96.98(6) 3_666 3_666 ?
N1 Dy Dy 89.68(6) . 3_666 ?
C1 O1 Dy 124.42(18) . . ?
C1 O1 Dy 122.76(17) . 3_666 ?
Dy O1 Dy 112.73(8) . 3_666 ?
C12 O2 Dy 135.89(19) . . ?
C14 O3 Dy 137.3(2) . . ?
C17 O4 Dy 135.90(19) . . ?
C19 O5 Dy 136.3(2) . . ?
C7 N1 C8 114.8(2) . . ?
C7 N1 Dy 124.23(18) . . ?
C8 N1 Dy 120.06(18) . . ?
C9 N2 C10 110.8(2) . . ?
C9 N2 Dy 116.40(17) . 3_666 ?
C10 N2 Dy 120.04(18) . 3_666 ?
C9 N2 H2N 101(2) . . ?
C10 N2 H2N 106(2) . . ?
Dy N2 H2N 100(2) 3_666 . ?
O1 C1 C2 122.0(2) . . ?
O1 C1 C6 118.9(3) . . ?
C2 C1 C6 119.1(3) . . ?
C3 C2 C1 119.6(2) . . ?
C3 C2 C7 117.4(3) . . ?
C1 C2 C7 123.0(2) . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.8(3) . . ?
C5 C4 Cl1 118.8(2) . . ?
C3 C4 Cl1 120.4(2) . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 C9 121.7(3) . . ?
C1 C6 C9 118.5(3) . . ?
N1 C7 C2 126.7(3) . . ?
N1 C7 H7 116.6 . . ?
C2 C7 H7 116.6 . . ?
N1 C8 C11 113.3(3) . 3_666 ?
N1 C8 H8A 108.9 . . ?
C11 C8 H8A 108.9 3_666 . ?
N1 C8 H8B 108.9 . . ?
C11 C8 H8B 108.9 3_666 . ?
H8A C8 H8B 107.7 . . ?
N2 C9 C6 112.4(3) . . ?
N2 C9 H9A 109.1 . . ?
C6 C9 H9A 109.1 . . ?
N2 C9 H9B 109.1 . . ?
C6 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
N2 C10 C11 114.4(3) . . ?
N2 C10 H10A 108.7 . . ?
C11 C10 H10A 108.7 . . ?
N2 C10 H10B 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C10 C11 C8 114.8(3) . 3_666 ?
C10 C11 H11A 108.6 . . ?
C8 C11 H11A 108.6 3_666 . ?
C10 C11 H11B 108.6 . . ?
C8 C11 H11B 108.6 3_666 . ?
H11A C11 H11B 107.5 . . ?
O2 C12 C13 124.8(3) . . ?
O2 C12 C15 115.5(3) . . ?
C13 C12 C15 119.7(3) . . ?
C12 C13 C14 123.7(3) . . ?
C12 C13 H13 118.1 . . ?
C14 C13 H13 118.1 . . ?
O3 C14 C13 124.9(3) . . ?
O3 C14 C16 115.0(3) . . ?
C13 C14 C16 120.1(3) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C17 C18 125.9(3) . . ?
O4 C17 C20 115.1(3) . . ?
C18 C17 C20 119.0(3) . . ?
C17 C18 C19 123.4(3) . . ?
C17 C18 H18 118.3 . . ?
C19 C18 H18 118.3 . . ?
O5 C19 C18 124.7(3) . . ?
O5 C19 C21 116.3(3) . . ?
C18 C19 C21 119.0(3) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_refine_diff_density_max         1.375
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.092

####################################################################### 
# 
# 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_Complex-6
_database_code_depnum_ccdc_archive 'CCDC 1967286'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2020-09-15 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H40 Cl2 F12 Gd2 N4 O10'
_chemical_formula_weight         1374.18

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.373(2)
_cell_length_b                   16.244(3)
_cell_length_c                   12.411(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.85(3)
_cell_angle_gamma                90
_cell_volume                     2449.9(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    448
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      25.10

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_F_000             1340
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.897
_shelx_estimated_absorpt_T_min   0.624
_shelx_estimated_absorpt_T_max   0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6589
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_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            70685
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.093
_diffrn_reflns_theta_max         30.510
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7448
_reflns_number_gt                6422
_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)+(0.0179P)²+2.8971P] 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         7448
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_ref         0.0534
_refine_ls_wR_factor_gt          0.0506
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.004
_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 0.59279(2) 0.59924(2) 0.51633(2) 0.02096(3) Uani 1 1 d . . . . .
Cl1 Cl -0.00070(6) 0.73227(5) 0.39443(10) 0.0692(3) Uani 1 1 d . . . . .
O1 O 0.41437(12) 0.54723(9) 0.48908(12) 0.0239(3) Uani 1 1 d . . . . .
O2 O 0.68540(13) 0.72318(10) 0.48729(14) 0.0282(3) Uani 1 1 d . . . . .
O3 O 0.49212(14) 0.71022(10) 0.57010(13) 0.0303(3) Uani 1 1 d . . . . .
O4 O 0.77297(14) 0.57845(11) 0.61886(14) 0.0308(4) Uani 1 1 d . . . . .
O5 O 0.57973(14) 0.57651(11) 0.70396(13) 0.0330(4) Uani 1 1 d . . . . .
N1 N 0.48496(16) 0.65018(12) 0.32711(15) 0.0273(4) Uani 1 1 d . . . . .
N2 N 0.27470(17) 0.44416(12) 0.61257(17) 0.0285(4) Uani 1 1 d . . . . .
C1 C 0.32336(18) 0.59314(13) 0.46899(19) 0.0250(4) Uani 1 1 d . . . . .
C2 C 0.30204(19) 0.64739(14) 0.3781(2) 0.0290(5) Uani 1 1 d . . . . .
C3 C 0.2006(2) 0.68978(16) 0.3552(2) 0.0371(6) Uani 1 1 d . . . . .
H3 H 0.183975 0.724379 0.292552 0.045 Uiso 1 1 calc R U . . .
C4 C 0.1260(2) 0.68094(16) 0.4236(3) 0.0418(7) Uani 1 1 d . . . . .
C5 C 0.1487(2) 0.63142(16) 0.5158(3) 0.0386(6) Uani 1 1 d . . . . .
H5 H 0.097067 0.627776 0.563393 0.046 Uiso 1 1 calc R U . . .
C6 C 0.24664(19) 0.58678(14) 0.5394(2) 0.0287(5) Uani 1 1 d . . . . .
C7 C 0.3813(2) 0.66422(15) 0.30661(19) 0.0303(5) Uani 1 1 d . . . . .
H7 H 0.352490 0.688207 0.237345 0.036 Uiso 1 1 calc R U . . .
C8 C 0.5453(2) 0.67981(16) 0.24200(19) 0.0335(5) Uani 1 1 d . . . . .
H8A H 0.586528 0.730223 0.269278 0.040 Uiso 1 1 calc R U . . .
H8B H 0.491194 0.694991 0.175634 0.040 Uiso 1 1 calc R U . . .
C9 C 0.6258(2) 0.61723(17) 0.2099(2) 0.0380(6) Uani 1 1 d . . . . .
H9A H 0.588817 0.562974 0.200151 0.046 Uiso 1 1 calc R U . . .
H9B H 0.642632 0.633562 0.137951 0.046 Uiso 1 1 calc R U . . .
C10 C 0.2751(2) 0.53358(15) 0.6399(2) 0.0327(5) Uani 1 1 d . . . . .
H10A H 0.348941 0.549086 0.680731 0.039 Uiso 1 1 calc R U . . .
H10B H 0.221436 0.543804 0.688338 0.039 Uiso 1 1 calc R U . . .
C11 C 0.2663(2) 0.39264(16) 0.7094(2) 0.0347(5) Uani 1 1 d . . . . .
H11A H 0.238953 0.337429 0.683682 0.042 Uiso 1 1 calc R U . . .
H11B H 0.211354 0.417585 0.748124 0.042 Uiso 1 1 calc R U . . .
C12 C 0.65735(19) 0.79881(14) 0.48581(18) 0.0263(4) Uani 1 1 d . . . . .
C13 C 0.5662(2) 0.83404(15) 0.5156(2) 0.0329(5) Uani 1 1 d . . . . .
H13 H 0.556775 0.891972 0.508911 0.039 Uiso 1 1 calc R U . . .
C14 C 0.4853(2) 0.78658(15) 0.55621(19) 0.0314(5) Uani 1 1 d . . . . .
C15 C 0.7399(2) 0.85523(15) 0.4445(2) 0.0325(5) Uani 1 1 d . . . . .
C16 C 0.3852(3) 0.82892(19) 0.5837(3) 0.0504(8) Uani 1 1 d . . . . .
H16A H 0.389604 0.888146 0.570170 0.076 Uiso 1 1 calc R U . . .
H16B H 0.382310 0.819589 0.661127 0.076 Uiso 1 1 calc R U . . .
H16C H 0.318629 0.806472 0.537623 0.076 Uiso 1 1 calc R U . . .
C17 C 0.8123(2) 0.55711(14) 0.7166(2) 0.0298(5) Uani 1 1 d . . . . .
C18 C 0.7581(2) 0.54650(16) 0.8030(2) 0.0355(5) Uani 1 1 d . . . . .
H18 H 0.798859 0.529532 0.872060 0.043 Uiso 1 1 calc R U . . .
C19 C 0.6431(2) 0.56011(15) 0.79209(19) 0.0314(5) Uani 1 1 d . . . . .
C20 C 0.9375(2) 0.54524(18) 0.7379(2) 0.0405(6) Uani 1 1 d . . . . .
H20A H 0.963202 0.528855 0.814425 0.061 Uiso 0.1 1 calc R U P A 2
H20B H 0.956392 0.502276 0.689162 0.061 Uiso 0.1 1 calc R U P A 2
H20C H 0.973021 0.597017 0.723666 0.061 Uiso 0.1 1 calc R U P A 2
C21 C 0.5926(3) 0.5543(2) 0.8945(2) 0.0436(7) Uani 1 1 d . . . . .
H21A H 0.650205 0.541226 0.957842 0.065 Uiso 0.9 1 calc R U P B 1
H21B H 0.558512 0.607045 0.906802 0.065 Uiso 0.9 1 calc R U P B 1
H21C H 0.536660 0.510875 0.884682 0.065 Uiso 0.9 1 calc R U P B 1
F3 F 0.70817(14) 0.93470(9) 0.43295(15) 0.0458(4) Uani 1 1 d . . . . .
F1 F 0.75932(15) 0.83039(10) 0.34765(14) 0.0485(4) Uani 1 1 d . . . . .
F2 F 0.83699(13) 0.85462(11) 0.51417(15) 0.0506(4) Uani 1 1 d . . . . .
F5 F 0.97790(15) 0.50886(14) 0.83438(18) 0.0583(6) Uani 0.9 1 d . . P C 1
F6 F 0.98852(15) 0.61827(12) 0.73974(17) 0.0501(5) Uani 0.9 1 d . . P C 1
F4 F 0.97060(15) 0.50118(14) 0.65967(19) 0.0577(6) Uani 0.9 1 d . . P C 1
F4A F 0.4956(17) 0.5758(15) 0.8731(16) 0.066(3) Uani 0.1 1 d . . P D 2
F6A F 0.6449(17) 0.5951(14) 0.9645(16) 0.066(3) Uani 0.1 1 d . . P D 2
F5A F 0.5965(17) 0.4762(15) 0.9120(15) 0.066(3) Uani 0.1 1 d . . P D 2
H2N H 0.213(2) 0.4353(18) 0.567(2) 0.033(7) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd O1 2.3282(15) . ?
Gd O3 2.3580(16) . ?
Gd O4 2.3739(18) . ?
Gd O2 2.3774(16) . ?
Gd O1 2.3814(16) 3_666 ?
Gd O5 2.3930(17) . ?
Gd N2 2.595(2) 3_666 ?
Gd N1 2.608(2) . ?
Gd Gd 3.9347(6) 3_666 ?
Cl1 C4 1.752(3) . ?
O1 C1 1.334(3) . ?
O2 C12 1.276(3) . ?
O3 C14 1.253(3) . ?
O4 C17 1.268(3) . ?
O5 C19 1.249(3) . ?
N1 C7 1.280(3) . ?
N1 C8 1.484(3) . ?
N2 C11 1.484(3) . ?
N2 C10 1.491(3) . ?
N2 H2N 0.87(3) . ?
C1 C6 1.410(3) . ?
C1 C2 1.416(3) . ?
C2 C3 1.413(3) . ?
C2 C7 1.467(3) . ?
C3 C4 1.374(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(4) . ?
C5 C6 1.396(3) . ?
C5 H5 0.9500 . ?
C6 C10 1.504(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.528(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C11 1.519(4) 3_666 ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.375(3) . ?
C12 C15 1.531(3) . ?
C13 C14 1.429(4) . ?
C13 H13 0.9500 . ?
C14 C16 1.511(3) . ?
C15 F1 1.332(3) . ?
C15 F2 1.342(3) . ?
C15 F3 1.349(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.379(4) . ?
C17 C20 1.534(4) . ?
C18 C19 1.420(4) . ?
C18 H18 0.9500 . ?
C19 C21 1.521(3) . ?
C20 F4 1.331(4) . ?
C20 F6 1.342(3) . ?
C20 F5 1.344(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 F6A 1.18(2) . ?
C21 F4A 1.23(2) . ?
C21 F5A 1.29(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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 O3 77.38(6) . . ?
O1 Gd O4 142.69(6) . . ?
O3 Gd O4 116.74(6) . . ?
O1 Gd O2 139.12(5) . . ?
O3 Gd O2 71.99(6) . . ?
O4 Gd O2 76.76(6) . . ?
O1 Gd O1 66.68(6) . 3_666 ?
O3 Gd O1 138.85(5) . 3_666 ?
O4 Gd O1 84.22(6) . 3_666 ?
O2 Gd O1 149.12(5) . 3_666 ?
O1 Gd O5 81.34(6) . . ?
O3 Gd O5 72.93(6) . . ?
O4 Gd O5 71.65(6) . . ?
O2 Gd O5 113.64(6) . . ?
O1 Gd O5 82.20(6) 3_666 . ?
O1 Gd N2 120.25(6) . 3_666 ?
O3 Gd N2 144.20(6) . 3_666 ?
O4 Gd N2 69.71(7) . 3_666 ?
O2 Gd N2 76.00(6) . 3_666 ?
O1 Gd N2 74.67(6) 3_666 3_666 ?
O5 Gd N2 136.42(7) . 3_666 ?
O1 Gd N1 70.97(6) . . ?
O3 Gd N1 78.71(6) . . ?
O4 Gd N1 142.90(6) . . ?
O2 Gd N1 76.95(6) . . ?
O1 Gd N1 106.36(6) 3_666 . ?
O5 Gd N1 143.94(6) . . ?
N2 Gd N1 78.84(7) 3_666 . ?
O1 Gd Gd 33.77(4) . 3_666 ?
O3 Gd Gd 109.06(4) . 3_666 ?
O4 Gd Gd 114.18(4) . 3_666 ?
O2 Gd Gd 165.22(4) . 3_666 ?
O1 Gd Gd 32.91(4) 3_666 3_666 ?
O5 Gd Gd 80.15(5) . 3_666 ?
N2 Gd Gd 97.94(5) 3_666 3_666 ?
N1 Gd Gd 88.71(5) . 3_666 ?
C1 O1 Gd 124.62(13) . . ?
C1 O1 Gd 121.83(13) . 3_666 ?
Gd O1 Gd 113.32(6) . 3_666 ?
C12 O2 Gd 132.85(15) . . ?
C14 O3 Gd 138.02(16) . . ?
C17 O4 Gd 134.82(16) . . ?
C19 O5 Gd 137.62(16) . . ?
C7 N1 C8 114.9(2) . . ?
C7 N1 Gd 124.00(16) . . ?
C8 N1 Gd 120.21(15) . . ?
C11 N2 C10 111.26(19) . . ?
C11 N2 Gd 119.66(15) . 3_666 ?
C10 N2 Gd 115.43(13) . 3_666 ?
C11 N2 H2N 104.4(19) . . ?
C10 N2 H2N 106.0(19) . . ?
Gd N2 H2N 97.4(19) 3_666 . ?
O1 C1 C6 119.1(2) . . ?
O1 C1 C2 121.4(2) . . ?
C6 C1 C2 119.5(2) . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 C7 117.2(2) . . ?
C1 C2 C7 123.5(2) . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 121.1(2) . . ?
C3 C4 Cl1 120.1(2) . . ?
C5 C4 Cl1 118.8(2) . . ?
C4 C5 C6 120.6(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.4(2) . . ?
C5 C6 C10 122.1(2) . . ?
C1 C6 C10 118.4(2) . . ?
N1 C7 C2 127.3(2) . . ?
N1 C7 H7 116.4 . . ?
C2 C7 H7 116.4 . . ?
N1 C8 C9 114.2(2) . . ?
N1 C8 H8A 108.7 . . ?
C9 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
C9 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C11 C9 C8 115.7(2) 3_666 . ?
C11 C9 H9A 108.4 3_666 . ?
C8 C9 H9A 108.4 . . ?
C11 C9 H9B 108.4 3_666 . ?
C8 C9 H9B 108.4 . . ?
H9A C9 H9B 107.4 . . ?
N2 C10 C6 112.4(2) . . ?
N2 C10 H10A 109.1 . . ?
C6 C10 H10A 109.1 . . ?
N2 C10 H10B 109.1 . . ?
C6 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
N2 C11 C9 114.0(2) . 3_666 ?
N2 C11 H11A 108.8 . . ?
C9 C11 H11A 108.8 3_666 . ?
N2 C11 H11B 108.8 . . ?
C9 C11 H11B 108.8 3_666 . ?
H11A C11 H11B 107.6 . . ?
O2 C12 C13 129.1(2) . . ?
O2 C12 C15 112.6(2) . . ?
C13 C12 C15 118.2(2) . . ?
C12 C13 C14 122.3(2) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
O3 C14 C13 123.3(2) . . ?
O3 C14 C16 117.1(2) . . ?
C13 C14 C16 119.5(2) . . ?
F1 C15 F2 106.7(2) . . ?
F1 C15 F3 107.0(2) . . ?
F2 C15 F3 106.4(2) . . ?
F1 C15 C12 111.5(2) . . ?
F2 C15 C12 110.6(2) . . ?
F3 C15 C12 114.2(2) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C17 C18 128.5(2) . . ?
O4 C17 C20 113.1(2) . . ?
C18 C17 C20 118.3(2) . . ?
C17 C18 C19 122.1(2) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
O5 C19 C18 124.7(2) . . ?
O5 C19 C21 117.1(2) . . ?
C18 C19 C21 118.2(2) . . ?
F4 C20 F6 106.3(2) . . ?
F4 C20 F5 107.4(2) . . ?
F6 C20 F5 106.2(2) . . ?
F4 C20 C17 112.4(2) . . ?
F6 C20 C17 110.4(2) . . ?
F5 C20 C17 113.7(2) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F6A C21 F4A 112.0(15) . . ?
F6A C21 F5A 115.5(14) . . ?
F4A C21 F5A 108.7(14) . . ?
F6A C21 C19 109.0(10) . . ?
F4A C21 C19 109.9(9) . . ?
F5A C21 C19 101.2(9) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_refine_diff_density_max         0.614
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.082

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

data_complex2
_database_code_depnum_ccdc_archive 'CCDC 1967282'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2020-09-15 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H52 Cl2 N4 O10 Tb2'
_chemical_formula_weight         1161.61

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.195(7)
_cell_length_b                   15.315(9)
_cell_length_c                   12.354(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.25(2)
_cell_angle_gamma                90
_cell_volume                     2226(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    502
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      25.16

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_F_000             1152
_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    3.331
_shelx_estimated_absorpt_T_min   0.556
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6053
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   Sadabs
_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            63409
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -17
_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       17
_diffrn_reflns_theta_min         2.476
_diffrn_reflns_theta_max         30.674
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6875
_reflns_number_gt                5970
_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)+(0.0090P)²+4.5070P] 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         6875
_refine_ls_number_parameters     279
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0634
_refine_ls_wR_factor_gt          0.0605
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_restrained_S_all      1.203
_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
Tb Tb 0.48556(2) 0.38847(2) 0.42130(2) 0.02910(4) Uani 1 1 d . . . . .
Cl1 Cl 0.56975(8) 0.29663(6) 1.03385(6) 0.04256(19) Uani 1 1 d . . . . .
O1 O 0.50698(18) 0.45683(14) 0.59193(17) 0.0316(4) Uani 1 1 d . . . . .
O2 O 0.4327(2) 0.27338(15) 0.51732(19) 0.0382(5) Uani 1 1 d . . . . .
O3 O 0.5182(2) 0.26045(14) 0.33264(18) 0.0367(5) Uani 1 1 d . . . . .
O4 O 0.38470(19) 0.40854(15) 0.23564(18) 0.0366(5) Uani 1 1 d . . . . .
O5 O 0.2951(2) 0.40952(18) 0.41916(19) 0.0430(6) Uani 1 1 d . . . . .
N1 N 0.6741(2) 0.33760(17) 0.5603(2) 0.0306(5) Uani 1 1 d . . . . .
N2 N 0.3683(2) 0.57827(18) 0.6924(2) 0.0342(6) Uani 1 1 d D . . . .
C1 C 0.5201(3) 0.4157(2) 0.6885(2) 0.0300(6) Uani 1 1 d . . . . .
C2 C 0.6102(3) 0.35730(19) 0.7301(2) 0.0291(6) Uani 1 1 d . . . . .
C3 C 0.6261(3) 0.3210(2) 0.8373(2) 0.0311(6) Uani 1 1 d . . . . .
H3 H 0.688829 0.283526 0.867169 0.037 Uiso 1 1 calc R U . . .
C4 C 0.5501(3) 0.3402(2) 0.8991(2) 0.0328(6) Uani 1 1 d . . . . .
C5 C 0.4580(3) 0.3936(2) 0.8566(3) 0.0363(7) Uani 1 1 d . . . . .
H5 H 0.405475 0.404726 0.899657 0.044 Uiso 1 1 calc R U . . .
C6 C 0.4414(3) 0.4313(2) 0.7519(3) 0.0348(7) Uani 1 1 d . . . . .
C7 C 0.6889(3) 0.3304(2) 0.6658(3) 0.0311(6) Uani 1 1 d . . . . .
H7 H 0.758347 0.304774 0.706839 0.037 Uiso 1 1 calc R U . . .
C8 C 0.7645(3) 0.2988(2) 0.5171(3) 0.0352(7) Uani 1 1 d . . . . .
H8A H 0.735337 0.244729 0.475564 0.042 Uiso 1 1 calc R U . . .
H8B H 0.828910 0.282453 0.581268 0.042 Uiso 1 1 calc R U . . .
C9 C 0.3393(3) 0.4863(2) 0.7013(3) 0.0407(8) Uani 1 1 d . . . . .
H9A H 0.301505 0.463720 0.625617 0.049 Uiso 1 1 calc R U . . .
H9B H 0.284858 0.481563 0.747928 0.049 Uiso 1 1 calc R U . . .
C10 C 0.2672(3) 0.6345(2) 0.6791(3) 0.0406(8) Uani 1 1 d . . . . .
H10A H 0.292709 0.694126 0.705126 0.049 Uiso 1 1 calc R U . . .
H10B H 0.221230 0.612049 0.728258 0.049 Uiso 1 1 calc R U . . .
C11 C 0.1922(3) 0.6402(2) 0.5602(3) 0.0411(8) Uani 1 1 d . . . . .
H11A H 0.115725 0.660053 0.562963 0.049 Uiso 1 1 calc R U . . .
H11B H 0.183913 0.580908 0.527119 0.049 Uiso 1 1 calc R U . . .
C12 C 0.5104(3) 0.1802(2) 0.3493(2) 0.0323(6) Uani 1 1 d . . . . .
C13 C 0.4702(3) 0.1440(2) 0.4340(3) 0.0439(8) Uani 1 1 d . . . . .
H13 H 0.467263 0.082133 0.438386 0.053 Uiso 1 1 calc R U . . .
C14 C 0.4336(2) 0.1927(2) 0.5135(3) 0.0335(6) Uani 1 1 d . . . . .
C15 C 0.5495(4) 0.1215(2) 0.2685(3) 0.0532(10) Uani 1 1 d . . . . .
H15A H 0.498659 0.128388 0.193047 0.080 Uiso 1 1 calc R U . . .
H15B H 0.548294 0.060594 0.292435 0.080 Uiso 1 1 calc R U . . .
H15C H 0.627097 0.137495 0.267513 0.080 Uiso 1 1 calc R U . . .
C16 C 0.3910(3) 0.1473(3) 0.6028(3) 0.0501(9) Uani 1 1 d . . . . .
H16A H 0.429717 0.171192 0.676577 0.075 Uiso 1 1 calc R U . . .
H16B H 0.406622 0.084608 0.601474 0.075 Uiso 1 1 calc R U . . .
H16C H 0.308899 0.156598 0.588519 0.075 Uiso 1 1 calc R U . . .
C17 C 0.2848(3) 0.4284(2) 0.1841(3) 0.0344(7) Uani 1 1 d . . . . .
C18 C 0.1937(3) 0.4318(3) 0.2323(3) 0.0427(8) Uani 1 1 d . . . . .
H18 H 0.120228 0.442987 0.184469 0.051 Uiso 1 1 calc R U . . .
C19 C 0.2037(3) 0.4200(2) 0.3463(3) 0.0344(7) Uani 1 1 d . . . . .
C20 C 0.2649(3) 0.4491(3) 0.0614(3) 0.0461(8) Uani 1 1 d . . . . .
H20A H 0.300141 0.505369 0.053005 0.069 Uiso 1 1 calc R U . . .
H20B H 0.182990 0.452352 0.026163 0.069 Uiso 1 1 calc R U . . .
H20C H 0.298544 0.403263 0.025084 0.069 Uiso 1 1 calc R U . . .
C21 C 0.0963(3) 0.4189(2) 0.3867(3) 0.0418(8) Uani 1 1 d . . . . .
H21A H 0.106574 0.378972 0.450630 0.063 Uiso 1 1 calc R U . . .
H21B H 0.032208 0.399078 0.325763 0.063 Uiso 1 1 calc R U . . .
H21C H 0.080895 0.477824 0.409823 0.063 Uiso 1 1 calc R U . . .
H2 H 0.413(3) 0.584(3) 0.7629(17) 0.073(15) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb O1 2.306(2) . ?
Tb O2 2.309(2) . ?
Tb O4 2.320(3) . ?
Tb O3 2.330(2) . ?
Tb O5 2.338(3) . ?
Tb O1 2.378(3) 3_666 ?
Tb N2 2.593(3) 3_666 ?
Tb N1 2.601(3) . ?
Tb Tb 3.9008(19) 3_666 ?
Cl1 C4 1.751(3) . ?
O1 C1 1.321(3) . ?
O2 C14 1.236(4) . ?
O3 C12 1.255(4) . ?
O4 C17 1.255(4) . ?
O5 C19 1.245(4) . ?
N1 C7 1.273(4) . ?
N1 C8 1.471(4) . ?
N2 C9 1.463(4) . ?
N2 C10 1.478(4) . ?
N2 H2 0.903(10) . ?
C1 C2 1.405(4) . ?
C1 C6 1.410(4) . ?
C2 C3 1.402(4) . ?
C2 C7 1.457(4) . ?
C3 C4 1.378(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(5) . ?
C5 C6 1.381(4) . ?
C5 H5 0.9500 . ?
C6 C9 1.497(5) . ?
C7 H7 0.9500 . ?
C8 C11 1.526(5) 3_666 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.515(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.382(4) . ?
C12 C15 1.511(5) . ?
C13 C14 1.397(5) . ?
C13 H13 0.9500 . ?
C14 C16 1.508(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.392(4) . ?
C17 C20 1.505(5) . ?
C18 C19 1.394(5) . ?
C18 H18 0.9500 . ?
C19 C21 1.520(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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 Tb O2 81.76(9) . . ?
O1 Tb O4 138.29(8) . . ?
O2 Tb O4 117.51(9) . . ?
O1 Tb O3 145.01(8) . . ?
O2 Tb O3 72.82(9) . . ?
O4 Tb O3 76.03(9) . . ?
O1 Tb O5 79.69(8) . . ?
O2 Tb O5 72.56(9) . . ?
O4 Tb O5 72.78(8) . . ?
O3 Tb O5 113.74(9) . . ?
O1 Tb O1 67.25(8) . 3_666 ?
O2 Tb O1 144.74(7) . 3_666 ?
O4 Tb O1 79.63(8) . 3_666 ?
O3 Tb O1 142.32(7) . 3_666 ?
O5 Tb O1 85.28(8) . 3_666 ?
O1 Tb N2 118.49(9) . 3_666 ?
O2 Tb N2 138.83(8) . 3_666 ?
O4 Tb N2 72.53(9) . 3_666 ?
O3 Tb N2 71.59(9) . 3_666 ?
O5 Tb N2 142.09(9) . 3_666 ?
O1 Tb N2 73.92(8) 3_666 3_666 ?
O1 Tb N1 70.40(8) . . ?
O2 Tb N1 75.53(9) . . ?
O4 Tb N1 147.03(7) . . ?
O3 Tb N1 80.08(9) . . ?
O5 Tb N1 138.74(8) . . ?
O1 Tb N1 107.49(8) 3_666 . ?
N2 Tb N1 78.59(9) 3_666 . ?
O1 Tb Tb 34.21(5) . 3_666 ?
O2 Tb Tb 114.40(7) . 3_666 ?
O4 Tb Tb 109.37(6) . 3_666 ?
O3 Tb Tb 165.21(6) . 3_666 ?
O5 Tb Tb 81.02(7) . 3_666 ?
O1 Tb Tb 33.04(5) 3_666 3_666 ?
N2 Tb Tb 96.49(7) 3_666 3_666 ?
N1 Tb Tb 89.14(6) . 3_666 ?
C1 O1 Tb 124.52(19) . . ?
C1 O1 Tb 122.63(18) . 3_666 ?
Tb O1 Tb 112.75(8) . 3_666 ?
C14 O2 Tb 137.4(2) . . ?
C12 O3 Tb 135.9(2) . . ?
C17 O4 Tb 136.51(19) . . ?
C19 O5 Tb 136.3(2) . . ?
C7 N1 C8 114.7(3) . . ?
C7 N1 Tb 124.37(19) . . ?
C8 N1 Tb 119.90(19) . . ?
C9 N2 C10 111.0(3) . . ?
C9 N2 Tb 116.35(18) . 3_666 ?
C10 N2 Tb 119.86(19) . 3_666 ?
C9 N2 H2 97(3) . . ?
C10 N2 H2 109(3) . . ?
Tb N2 H2 100(3) 3_666 . ?
O1 C1 C2 122.1(2) . . ?
O1 C1 C6 118.8(3) . . ?
C2 C1 C6 119.0(3) . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 C7 117.1(3) . . ?
C1 C2 C7 123.0(3) . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 121.0(3) . . ?
C5 C4 Cl1 118.8(2) . . ?
C3 C4 Cl1 120.1(3) . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.7(3) . . ?
C5 C6 C9 121.8(3) . . ?
C1 C6 C9 118.4(3) . . ?
N1 C7 C2 126.7(3) . . ?
N1 C7 H7 116.7 . . ?
C2 C7 H7 116.7 . . ?
N1 C8 C11 113.3(3) . 3_666 ?
N1 C8 H8A 108.9 . . ?
C11 C8 H8A 108.9 3_666 . ?
N1 C8 H8B 108.9 . . ?
C11 C8 H8B 108.9 3_666 . ?
H8A C8 H8B 107.7 . . ?
N2 C9 C6 112.5(3) . . ?
N2 C9 H9A 109.1 . . ?
C6 C9 H9A 109.1 . . ?
N2 C9 H9B 109.1 . . ?
C6 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
N2 C10 C11 114.4(3) . . ?
N2 C10 H10A 108.7 . . ?
C11 C10 H10A 108.7 . . ?
N2 C10 H10B 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C10 C11 C8 115.0(3) . 3_666 ?
C10 C11 H11A 108.5 . . ?
C8 C11 H11A 108.5 3_666 . ?
C10 C11 H11B 108.5 . . ?
C8 C11 H11B 108.5 3_666 . ?
H11A C11 H11B 107.5 . . ?
O3 C12 C13 125.1(3) . . ?
O3 C12 C15 115.0(3) . . ?
C13 C12 C15 119.9(3) . . ?
C12 C13 C14 124.1(3) . . ?
C12 C13 H13 118.0 . . ?
C14 C13 H13 118.0 . . ?
O2 C14 C13 124.7(3) . . ?
O2 C14 C16 115.1(3) . . ?
C13 C14 C16 120.2(3) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C17 C18 124.7(3) . . ?
O4 C17 C20 116.1(3) . . ?
C18 C17 C20 119.2(3) . . ?
C17 C18 C19 124.0(3) . . ?
C17 C18 H18 118.0 . . ?
C19 C18 H18 118.0 . . ?
O5 C19 C18 124.8(3) . . ?
O5 C19 C21 116.5(3) . . ?
C18 C19 C21 118.7(3) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_refine_diff_density_max         2.037
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.092

####################################################################### 
# 
# 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_Complex-4
_database_code_depnum_ccdc_archive 'CCDC 1967284'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2020-09-15 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H40 Cl2 Dy2 F12 N4 O10'
_chemical_formula_weight         1384.68

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'
Cl Cl 0.1484 0.1585 '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                   12.3456(9)
_cell_length_b                   16.1162(12)
_cell_length_c                   12.3576(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.395(3)
_cell_angle_gamma                90
_cell_volume                     2410.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    468
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      25.14

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_F_000             1348
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.293
_shelx_estimated_absorpt_T_min   0.693
_shelx_estimated_absorpt_T_max   0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6626
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_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            115172
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.478
_diffrn_reflns_theta_max         33.283
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9249
_reflns_number_gt                7822
_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)+(0.0221P)²+5.4202P] 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         9249
_refine_ls_number_parameters     328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0735
_refine_ls_wR_factor_gt          0.0689
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.135
_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 0.51490(2) 0.40099(2) 0.59056(2) 0.02080(3) Uani 1 1 d . . . . .
Cl1 Cl 0.40124(13) 0.26908(7) -0.00131(8) 0.0705(4) Uani 1 1 d . . . . .
O1 O 0.48924(16) 0.45392(12) 0.41463(15) 0.0235(3) Uani 1 1 d . . . . .
O2 O 0.48728(18) 0.27846(12) 0.68217(16) 0.0277(4) Uani 1 1 d . . . . .
O3 O 0.56964(17) 0.29151(13) 0.49141(17) 0.0287(4) Uani 1 1 d . . . . .
O4 O 0.61615(18) 0.42111(13) 0.76973(17) 0.0297(4) Uani 1 1 d . . . . .
O5 O 0.70150(17) 0.42326(15) 0.57890(18) 0.0317(4) Uani 1 1 d . . . . .
N1 N 0.32786(19) 0.34921(15) 0.4813(2) 0.0274(5) Uani 1 1 d . . . . .
N2 N 0.6143(2) 0.55770(15) 0.2796(2) 0.0289(5) Uani 1 1 d . . . . .
C1 C 0.4703(2) 0.40788(16) 0.3234(2) 0.0239(5) Uani 1 1 d . . . . .
C2 C 0.3798(3) 0.35319(18) 0.3000(2) 0.0288(5) Uani 1 1 d . . . . .
C3 C 0.3585(3) 0.3107(2) 0.1985(3) 0.0368(7) Uani 1 1 d . . . . .
H3 H 0.295924 0.275414 0.180446 0.044 Uiso 1 1 calc R U . . .
C4 C 0.4284(4) 0.3203(2) 0.1257(3) 0.0432(8) Uani 1 1 d . . . . .
C5 C 0.5201(3) 0.3703(2) 0.1504(3) 0.0400(8) Uani 1 1 d . . . . .
H5 H 0.568593 0.374576 0.099771 0.048 Uiso 1 1 calc R U . . .
C6 C 0.5428(3) 0.41489(17) 0.2489(2) 0.0287(6) Uani 1 1 d . . . . .
C7 C 0.3077(2) 0.33548(19) 0.3775(3) 0.0306(6) Uani 1 1 d . . . . .
H7 H 0.238232 0.311090 0.347468 0.037 Uiso 1 1 calc R U . . .
C8 C 0.2422(2) 0.3180(2) 0.5398(3) 0.0343(6) Uani 1 1 d . . . . .
H8A H 0.270267 0.267027 0.580717 0.041 Uiso 1 1 calc R U . . .
H8B H 0.175936 0.302459 0.484330 0.041 Uiso 1 1 calc R U . . .
C9 C 0.6428(3) 0.46844(19) 0.2796(3) 0.0326(6) Uani 1 1 d . . . . .
H9A H 0.683454 0.452543 0.354018 0.039 Uiso 1 1 calc R U . . .
H9B H 0.692191 0.458872 0.226758 0.039 Uiso 1 1 calc R U . . .
C10 C 0.7109(3) 0.6099(2) 0.2718(3) 0.0360(7) Uani 1 1 d . . . . .
H10A H 0.684434 0.665303 0.243760 0.043 Uiso 1 1 calc R U . . .
H10B H 0.750169 0.584759 0.217400 0.043 Uiso 1 1 calc R U . . .
C11 C 0.7917(3) 0.6206(2) 0.3799(3) 0.0397(8) Uani 1 1 d . . . . .
H11A H 0.863432 0.638649 0.363568 0.048 Uiso 1 1 calc R U . . .
H11B H 0.803396 0.565868 0.416646 0.048 Uiso 1 1 calc R U . . .
C12 C 0.4862(2) 0.20241(17) 0.6549(2) 0.0251(5) Uani 1 1 d . . . . .
C13 C 0.5175(3) 0.16690(19) 0.5646(3) 0.0324(6) Uani 1 1 d . . . . .
H13 H 0.511800 0.108442 0.555281 0.039 Uiso 1 1 calc R U . . .
C14 C 0.5580(2) 0.21501(19) 0.4848(3) 0.0306(6) Uani 1 1 d . . . . .
C15 C 0.4451(3) 0.14558(19) 0.7371(3) 0.0317(6) Uani 1 1 d . . . . .
C16 C 0.5883(4) 0.1728(2) 0.3865(3) 0.0502(10) Uani 1 1 d . . . . .
H16A H 0.545209 0.196899 0.318642 0.075 Uiso 1 1 calc R U . . .
H16B H 0.572156 0.113398 0.388887 0.075 Uiso 1 1 calc R U . . .
H16C H 0.667267 0.180693 0.387849 0.075 Uiso 1 1 calc R U . . .
C17 C 0.7146(3) 0.44196(18) 0.8107(2) 0.0295(6) Uani 1 1 d . . . . .
C18 C 0.8018(3) 0.4524(2) 0.7576(3) 0.0361(7) Uani 1 1 d . . . . .
H18 H 0.871429 0.469191 0.799232 0.043 Uiso 1 1 calc R U . . .
C19 C 0.7904(2) 0.43877(19) 0.6425(3) 0.0307(6) Uani 1 1 d . . . . .
C20 C 0.7358(3) 0.4538(2) 0.9356(3) 0.0392(7) Uani 1 1 d . . . . .
H20A H 0.813045 0.469764 0.962234 0.059 Uiso 0.1 1 calc R U P A 1
H20B H 0.687168 0.497388 0.954000 0.059 Uiso 0.1 1 calc R U P A 1
H20C H 0.720783 0.401672 0.970868 0.059 Uiso 0.1 1 calc R U P A 1
C21 C 0.8935(3) 0.4443(3) 0.5934(3) 0.0429(8) Uani 1 1 d . . . . .
H21A H 0.873219 0.438146 0.513069 0.064 Uiso 0.9 1 calc R U P B 1
H21B H 0.944835 0.399916 0.623981 0.064 Uiso 0.9 1 calc R U P B 1
H21C H 0.928997 0.498240 0.611512 0.064 Uiso 0.9 1 calc R U P B 1
F3 F 0.4346(2) 0.06579(12) 0.70551(18) 0.0461(5) Uani 1 1 d . . . . .
F2 F 0.5151(2) 0.14670(15) 0.83492(17) 0.0524(6) Uani 1 1 d . . . . .
F1 F 0.34785(19) 0.16994(14) 0.7550(2) 0.0504(5) Uani 1 1 d . . . . .
F6 F 0.7384(3) 0.38102(18) 0.9866(2) 0.0566(4) Uani 0.9 1 d . . P C 2
F5 F 0.8332(2) 0.49060(18) 0.9773(2) 0.0566(4) Uani 0.9 1 d . . P C 2
F4 F 0.6576(3) 0.49823(18) 0.9679(2) 0.0566(4) Uani 0.9 1 d . . P C 2
F5A F 0.872(2) 0.4167(16) 0.4939(19) 0.0566(4) Uani 0.1 1 d . . P D 2
F4A F 0.908(2) 0.5254(16) 0.5917(19) 0.0566(4) Uani 0.1 1 d . . P D 2
F6A F 0.968(2) 0.4193(16) 0.6634(19) 0.0566(4) Uani 0.1 1 d . . P D 2
H2 H 0.564(3) 0.566(3) 0.216(4) 0.042(11) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy O1 2.2984(18) . ?
Dy O3 2.3234(19) . ?
Dy O2 2.3345(19) . ?
Dy O1 2.3395(19) 3_666 ?
Dy O4 2.340(2) . ?
Dy O5 2.364(2) . ?
Dy N2 2.564(2) 3_666 ?
Dy N1 2.573(2) . ?
Dy Dy 3.8737(3) 3_666 ?
Cl1 C4 1.746(3) . ?
O1 C1 1.331(3) . ?
O2 C12 1.270(3) . ?
O3 C14 1.242(4) . ?
O4 C17 1.266(4) . ?
O5 C19 1.243(4) . ?
N1 C7 1.277(4) . ?
N1 C8 1.482(4) . ?
N2 C10 1.478(4) . ?
N2 C9 1.481(4) . ?
N2 H2 0.91(4) . ?
C1 C2 1.407(4) . ?
C1 C6 1.410(4) . ?
C2 C3 1.407(4) . ?
C2 C7 1.459(4) . ?
C3 C4 1.373(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(6) . ?
C5 C6 1.394(4) . ?
C5 H5 0.9500 . ?
C6 C9 1.492(5) . ?
C7 H7 0.9500 . ?
C8 C11 1.519(5) 3_666 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.510(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.376(4) . ?
C12 C15 1.527(4) . ?
C13 C14 1.421(4) . ?
C13 H13 0.9500 . ?
C14 C16 1.503(4) . ?
C15 F1 1.323(4) . ?
C15 F2 1.339(4) . ?
C15 F3 1.343(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.377(5) . ?
C17 C20 1.526(4) . ?
C18 C19 1.418(5) . ?
C18 H18 0.9500 . ?
C19 C21 1.516(4) . ?
C20 F4 1.325(5) . ?
C20 F6 1.328(4) . ?
C20 F5 1.348(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 F6A 1.20(2) . ?
C21 F5A 1.28(2) . ?
C21 F4A 1.32(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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 77.47(7) . . ?
O1 Dy O2 140.05(7) . . ?
O3 Dy O2 72.48(7) . . ?
O1 Dy O1 66.73(7) . 3_666 ?
O3 Dy O1 138.73(7) . 3_666 ?
O2 Dy O1 148.68(6) . 3_666 ?
O1 Dy O4 142.33(7) . . ?
O3 Dy O4 116.59(8) . . ?
O2 Dy O4 76.13(7) . . ?
O1 Dy O4 83.81(7) 3_666 . ?
O1 Dy O5 80.78(7) . . ?
O3 Dy O5 72.23(8) . . ?
O2 Dy O5 113.30(8) . . ?
O1 Dy O5 82.12(7) 3_666 . ?
O4 Dy O5 72.05(7) . . ?
O1 Dy N2 120.60(8) . 3_666 ?
O3 Dy N2 144.00(8) . 3_666 ?
O2 Dy N2 75.38(7) . 3_666 ?
O1 Dy N2 75.21(7) 3_666 3_666 ?
O4 Dy N2 69.75(8) . 3_666 ?
O5 Dy N2 137.14(8) . 3_666 ?
O1 Dy N1 71.47(7) . . ?
O3 Dy N1 78.54(8) . . ?
O2 Dy N1 77.19(8) . . ?
O1 Dy N1 107.29(7) 3_666 . ?
O4 Dy N1 142.92(7) . . ?
O5 Dy N1 143.29(8) . . ?
N2 Dy N1 78.92(9) 3_666 . ?
O1 Dy Dy 33.70(5) . 3_666 ?
O3 Dy Dy 108.98(5) . 3_666 ?
O2 Dy Dy 166.12(5) . 3_666 ?
O1 Dy Dy 33.03(4) 3_666 3_666 ?
O4 Dy Dy 113.86(5) . 3_666 ?
O5 Dy Dy 79.75(6) . 3_666 ?
N2 Dy Dy 98.50(6) 3_666 3_666 ?
N1 Dy Dy 89.48(5) . 3_666 ?
C1 O1 Dy 124.23(16) . . ?
C1 O1 Dy 122.32(16) . 3_666 ?
Dy O1 Dy 113.27(7) . 3_666 ?
C12 O2 Dy 133.02(18) . . ?
C14 O3 Dy 138.29(19) . . ?
C17 O4 Dy 134.94(19) . . ?
C19 O5 Dy 137.9(2) . . ?
C7 N1 C8 114.5(3) . . ?
C7 N1 Dy 124.0(2) . . ?
C8 N1 Dy 120.46(19) . . ?
C10 N2 C9 111.0(2) . . ?
C10 N2 Dy 120.19(19) . 3_666 ?
C9 N2 Dy 115.43(16) . 3_666 ?
C10 N2 H2 106(3) . . ?
C9 N2 H2 105(3) . . ?
Dy N2 H2 96(3) 3_666 . ?
O1 C1 C2 121.5(2) . . ?
O1 C1 C6 118.7(3) . . ?
C2 C1 C6 119.8(3) . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 C7 117.3(3) . . ?
C1 C2 C7 123.3(3) . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 121.1(3) . . ?
C3 C4 Cl1 120.1(3) . . ?
C5 C4 Cl1 118.8(3) . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 119.0(3) . . ?
C5 C6 C9 122.3(3) . . ?
C1 C6 C9 118.7(2) . . ?
N1 C7 C2 127.1(3) . . ?
N1 C7 H7 116.5 . . ?
C2 C7 H7 116.5 . . ?
N1 C8 C11 114.4(3) . 3_666 ?
N1 C8 H8A 108.7 . . ?
C11 C8 H8A 108.7 3_666 . ?
N1 C8 H8B 108.7 . . ?
C11 C8 H8B 108.7 3_666 . ?
H8A C8 H8B 107.6 . . ?
N2 C9 C6 112.2(3) . . ?
N2 C9 H9A 109.2 . . ?
C6 C9 H9A 109.2 . . ?
N2 C9 H9B 109.2 . . ?
C6 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
N2 C10 C11 114.1(3) . . ?
N2 C10 H10A 108.7 . . ?
C11 C10 H10A 108.7 . . ?
N2 C10 H10B 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C10 C11 C8 115.7(3) . 3_666 ?
C10 C11 H11A 108.4 . . ?
C8 C11 H11A 108.4 3_666 . ?
C10 C11 H11B 108.4 . . ?
C8 C11 H11B 108.4 3_666 . ?
H11A C11 H11B 107.4 . . ?
O2 C12 C13 128.8(3) . . ?
O2 C12 C15 112.9(2) . . ?
C13 C12 C15 118.3(3) . . ?
C12 C13 C14 122.0(3) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
O3 C14 C13 123.2(3) . . ?
O3 C14 C16 117.3(3) . . ?
C13 C14 C16 119.5(3) . . ?
F1 C15 F2 106.9(3) . . ?
F1 C15 F3 107.1(3) . . ?
F2 C15 F3 106.5(3) . . ?
F1 C15 C12 111.4(2) . . ?
F2 C15 C12 110.6(2) . . ?
F3 C15 C12 114.0(3) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C17 C18 128.4(3) . . ?
O4 C17 C20 113.4(3) . . ?
C18 C17 C20 118.2(3) . . ?
C17 C18 C19 121.8(3) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
O5 C19 C18 124.4(3) . . ?
O5 C19 C21 117.7(3) . . ?
C18 C19 C21 117.9(3) . . ?
F4 C20 F6 106.6(3) . . ?
F4 C20 F5 107.1(3) . . ?
F6 C20 F5 105.8(3) . . ?
F4 C20 C17 112.5(3) . . ?
F6 C20 C17 110.7(3) . . ?
F5 C20 C17 113.8(3) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F6A C21 F5A 124.1(18) . . ?
F6A C21 F4A 104.8(17) . . ?
F5A C21 F4A 109.3(15) . . ?
F6A C21 C19 106.0(13) . . ?
F5A C21 C19 109.1(13) . . ?
F4A C21 C19 101.1(13) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_refine_diff_density_max         1.267
_refine_diff_density_min         -1.371
_refine_diff_density_rms         0.114

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

data_complex3
_database_code_depnum_ccdc_archive 'CCDC 1967283'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2020-09-15 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H52 Cl2 Gd2 N4 O10'
_chemical_formula_weight         1158.27

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.2419(6)
_cell_length_b                   15.4182(8)
_cell_length_c                   12.3911(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.119(2)
_cell_angle_gamma                90
_cell_volume                     2257.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    424
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      25.06

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_F_000             1148
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.089
_shelx_estimated_absorpt_T_min   0.790
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6399
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   Sadabs
_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            37933
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.155
_diffrn_reflns_theta_max         27.145
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4989
_reflns_number_gt                4019
_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)+(0.0221P)²+3.0470P] 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         4989
_refine_ls_number_parameters     279
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0644
_refine_ls_wR_factor_gt          0.0590
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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 0.51530(2) 0.38802(2) 0.57902(2) 0.03335(6) Uani 1 1 d . . . . .
Cl1 Cl 0.43134(9) 0.29721(7) -0.03420(7) 0.0474(2) Uani 1 1 d . . . . .
O1 O 0.4932(2) 0.45666(15) 0.40745(18) 0.0356(5) Uani 1 1 d . . . . .
O2 O 0.4820(2) 0.25929(16) 0.6680(2) 0.0418(6) Uani 1 1 d . . . . .
O3 O 0.5686(2) 0.27224(18) 0.4832(2) 0.0442(6) Uani 1 1 d . . . . .
O4 O 0.6168(2) 0.40857(17) 0.7657(2) 0.0418(6) Uani 1 1 d . . . . .
O5 O 0.7066(2) 0.40847(19) 0.5818(2) 0.0475(7) Uani 1 1 d . . . . .
N1 N 0.3261(2) 0.3373(2) 0.4392(2) 0.0352(6) Uani 1 1 d . . . . .
N2 N 0.6319(3) 0.5787(2) 0.3074(3) 0.0400(7) Uani 1 1 d . . . . .
C1 C 0.4802(3) 0.4156(2) 0.3108(3) 0.0353(8) Uani 1 1 d . . . . .
C2 C 0.3901(3) 0.3577(2) 0.2689(3) 0.0338(8) Uani 1 1 d . . . . .
C3 C 0.3749(3) 0.3215(2) 0.1623(3) 0.0350(8) Uani 1 1 d . . . . .
H3 H 0.312791 0.283902 0.132711 0.042 Uiso 1 1 calc R U . . .
C4 C 0.4505(3) 0.3408(2) 0.1004(3) 0.0368(8) Uani 1 1 d . . . . .
C5 C 0.5423(3) 0.3940(2) 0.1421(3) 0.0425(9) Uani 1 1 d . . . . .
H5 H 0.594699 0.404922 0.099106 0.051 Uiso 1 1 calc R U . . .
C6 C 0.5583(3) 0.4319(2) 0.2473(3) 0.0382(8) Uani 1 1 d . . . . .
C7 C 0.3115(3) 0.3309(2) 0.3334(3) 0.0373(8) Uani 1 1 d . . . . .
H7 H 0.242128 0.305986 0.292304 0.045 Uiso 1 1 calc R U . . .
C8 C 0.2354(3) 0.2990(3) 0.4821(3) 0.0398(8) Uani 1 1 d . . . . .
H8A H 0.263962 0.245252 0.523577 0.048 Uiso 1 1 calc R U . . .
H8B H 0.171311 0.283015 0.418156 0.048 Uiso 1 1 calc R U . . .
C9 C 0.6606(3) 0.4866(3) 0.2978(3) 0.0460(9) Uani 1 1 d . . . . .
H9A H 0.698385 0.463956 0.373008 0.055 Uiso 1 1 calc R U . . .
H9B H 0.714674 0.481997 0.250988 0.055 Uiso 1 1 calc R U . . .
C10 C 0.7332(3) 0.6344(3) 0.3216(3) 0.0456(10) Uani 1 1 d . . . . .
H10A H 0.708314 0.693700 0.295683 0.055 Uiso 1 1 calc R U . . .
H10B H 0.779543 0.612017 0.273062 0.055 Uiso 1 1 calc R U . . .
C11 C 0.8072(3) 0.6398(3) 0.4410(3) 0.0463(10) Uani 1 1 d . . . . .
H11A H 0.883850 0.658697 0.438744 0.056 Uiso 1 1 calc R U . . .
H11B H 0.814209 0.580913 0.473933 0.056 Uiso 1 1 calc R U . . .
C12 C 0.4898(3) 0.1795(2) 0.6511(3) 0.0379(8) Uani 1 1 d . . . . .
C13 C 0.5307(4) 0.1437(3) 0.5667(3) 0.0495(10) Uani 1 1 d . . . . .
H13 H 0.534155 0.082261 0.562713 0.059 Uiso 1 1 calc R U . . .
C14 C 0.5670(3) 0.1916(3) 0.4875(3) 0.0384(8) Uani 1 1 d . . . . .
C15 C 0.4514(4) 0.1207(3) 0.7321(4) 0.0569(11) Uani 1 1 d . . . . .
H15A H 0.502038 0.127736 0.807160 0.085 Uiso 1 1 calc R U . . .
H15B H 0.453237 0.060231 0.708222 0.085 Uiso 1 1 calc R U . . .
H15C H 0.374043 0.136071 0.733311 0.085 Uiso 1 1 calc R U . . .
C16 C 0.6103(4) 0.1464(3) 0.3982(4) 0.0571(11) Uani 1 1 d . . . . .
H16A H 0.571345 0.169544 0.324601 0.086 Uiso 1 1 calc R U . . .
H16B H 0.595714 0.083951 0.400141 0.086 Uiso 1 1 calc R U . . .
H16C H 0.691884 0.156299 0.412156 0.086 Uiso 1 1 calc R U . . .
C17 C 0.7168(3) 0.4281(3) 0.8162(3) 0.0392(8) Uani 1 1 d . . . . .
C18 C 0.8073(3) 0.4313(3) 0.7679(3) 0.0469(9) Uani 1 1 d . . . . .
H18 H 0.880453 0.442248 0.815612 0.056 Uiso 1 1 calc R U . . .
C19 C 0.7981(3) 0.4195(2) 0.6543(3) 0.0394(8) Uani 1 1 d . . . . .
C20 C 0.7362(4) 0.4490(3) 0.9385(3) 0.0511(10) Uani 1 1 d . . . . .
H20A H 0.696383 0.502682 0.946846 0.077 Uiso 1 1 calc R U . . .
H20B H 0.817441 0.456389 0.972494 0.077 Uiso 1 1 calc R U . . .
H20C H 0.707512 0.401398 0.975875 0.077 Uiso 1 1 calc R U . . .
C21 C 0.9045(3) 0.4180(3) 0.6135(3) 0.0460(9) Uani 1 1 d . . . . .
H21A H 0.891766 0.381976 0.546192 0.069 Uiso 1 1 calc R U . . .
H21B H 0.967029 0.393751 0.671947 0.069 Uiso 1 1 calc R U . . .
H21C H 0.923495 0.477161 0.596042 0.069 Uiso 1 1 calc R U . . .
H2 H 0.590(5) 0.582(4) 0.243(5) 0.086(19) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd O1 2.327(2) . ?
Gd O3 2.330(3) . ?
Gd O4 2.345(3) . ?
Gd O5 2.354(3) . ?
Gd O2 2.357(2) . ?
Gd O1 2.405(2) 3_666 ?
Gd N2 2.611(3) 3_666 ?
Gd N1 2.624(3) . ?
Gd Gd 3.9389(4) 3_666 ?
Cl1 C4 1.756(3) . ?
O1 C1 1.327(4) . ?
O2 C12 1.256(4) . ?
O3 C14 1.245(4) . ?
O4 C17 1.257(4) . ?
O5 C19 1.251(5) . ?
N1 C7 1.281(4) . ?
N1 C8 1.473(4) . ?
N2 C9 1.474(5) . ?
N2 C10 1.482(5) . ?
N2 H2 0.83(5) . ?
C1 C2 1.409(5) . ?
C1 C6 1.410(5) . ?
C2 C3 1.401(5) . ?
C2 C7 1.461(5) . ?
C3 C4 1.380(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(6) . ?
C5 C6 1.395(5) . ?
C5 H5 0.9500 . ?
C6 C9 1.505(5) . ?
C7 H7 0.9500 . ?
C8 C11 1.526(5) 3_666 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.522(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.386(5) . ?
C12 C15 1.515(5) . ?
C13 C14 1.391(6) . ?
C13 H13 0.9500 . ?
C14 C16 1.516(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.391(5) . ?
C17 C20 1.507(5) . ?
C18 C19 1.394(5) . ?
C18 H18 0.9500 . ?
C19 C21 1.516(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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 O3 82.18(9) . . ?
O1 Gd O4 138.20(9) . . ?
O3 Gd O4 117.36(9) . . ?
O1 Gd O5 80.23(9) . . ?
O3 Gd O5 72.56(9) . . ?
O4 Gd O5 72.43(9) . . ?
O1 Gd O2 144.83(8) . . ?
O3 Gd O2 72.46(9) . . ?
O4 Gd O2 76.35(9) . . ?
O5 Gd O2 113.48(10) . . ?
O1 Gd O1 67.29(9) . 3_666 ?
O3 Gd O1 145.26(8) . 3_666 ?
O4 Gd O1 79.52(9) . 3_666 ?
O5 Gd O1 85.81(9) . 3_666 ?
O2 Gd O1 142.19(8) . 3_666 ?
O1 Gd N2 118.11(10) . 3_666 ?
O3 Gd N2 138.60(10) . 3_666 ?
O4 Gd N2 72.80(10) . 3_666 ?
O5 Gd N2 142.15(10) . 3_666 ?
O2 Gd N2 71.69(10) . 3_666 ?
O1 Gd N2 73.60(9) 3_666 3_666 ?
O1 Gd N1 70.13(8) . . ?
O3 Gd N1 75.62(9) . . ?
O4 Gd N1 147.27(8) . . ?
O5 Gd N1 138.86(9) . . ?
O2 Gd N1 80.07(9) . . ?
O1 Gd N1 107.19(9) 3_666 . ?
N2 Gd N1 78.45(10) 3_666 . ?
O1 Gd Gd 34.28(6) . 3_666 ?
O3 Gd Gd 114.92(7) . 3_666 ?
O4 Gd Gd 109.23(6) . 3_666 ?
O5 Gd Gd 81.67(7) . 3_666 ?
O2 Gd Gd 164.83(6) . 3_666 ?
O1 Gd Gd 33.02(5) 3_666 3_666 ?
N2 Gd Gd 96.08(8) 3_666 3_666 ?
N1 Gd Gd 88.84(6) . 3_666 ?
C1 O1 Gd 124.4(2) . . ?
C1 O1 Gd 122.8(2) . 3_666 ?
Gd O1 Gd 112.71(9) . 3_666 ?
C12 O2 Gd 135.9(2) . . ?
C14 O3 Gd 137.2(2) . . ?
C17 O4 Gd 136.1(2) . . ?
C19 O5 Gd 136.8(2) . . ?
C7 N1 C8 114.9(3) . . ?
C7 N1 Gd 124.2(2) . . ?
C8 N1 Gd 120.0(2) . . ?
C9 N2 C10 111.0(3) . . ?
C9 N2 Gd 116.5(2) . 3_666 ?
C10 N2 Gd 119.7(2) . 3_666 ?
C9 N2 H2 95(4) . . ?
C10 N2 H2 111(4) . . ?
Gd N2 H2 100(4) 3_666 . ?
O1 C1 C2 122.2(3) . . ?
O1 C1 C6 118.6(3) . . ?
C2 C1 C6 119.1(3) . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 C7 117.3(3) . . ?
C1 C2 C7 122.8(3) . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 Cl1 118.5(3) . . ?
C3 C4 Cl1 120.1(3) . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 C9 121.5(3) . . ?
C1 C6 C9 118.7(3) . . ?
N1 C7 C2 127.0(3) . . ?
N1 C7 H7 116.5 . . ?
C2 C7 H7 116.5 . . ?
N1 C8 C11 112.9(3) . 3_666 ?
N1 C8 H8A 109.0 . . ?
C11 C8 H8A 109.0 3_666 . ?
N1 C8 H8B 109.0 . . ?
C11 C8 H8B 109.0 3_666 . ?
H8A C8 H8B 107.8 . . ?
N2 C9 C6 112.6(3) . . ?
N2 C9 H9A 109.1 . . ?
C6 C9 H9A 109.1 . . ?
N2 C9 H9B 109.1 . . ?
C6 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
N2 C10 C11 114.5(3) . . ?
N2 C10 H10A 108.6 . . ?
C11 C10 H10A 108.6 . . ?
N2 C10 H10B 108.6 . . ?
C11 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C10 C11 C8 115.3(3) . 3_666 ?
C10 C11 H11A 108.5 . . ?
C8 C11 H11A 108.5 3_666 . ?
C10 C11 H11B 108.5 . . ?
C8 C11 H11B 108.5 3_666 . ?
H11A C11 H11B 107.5 . . ?
O2 C12 C13 125.0(4) . . ?
O2 C12 C15 115.2(3) . . ?
C13 C12 C15 119.8(4) . . ?
C12 C13 C14 124.5(4) . . ?
C12 C13 H13 117.8 . . ?
C14 C13 H13 117.8 . . ?
O3 C14 C13 124.9(3) . . ?
O3 C14 C16 114.6(4) . . ?
C13 C14 C16 120.5(4) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C17 C18 125.2(3) . . ?
O4 C17 C20 115.5(3) . . ?
C18 C17 C20 119.4(4) . . ?
C17 C18 C19 124.4(4) . . ?
C17 C18 H18 117.8 . . ?
C19 C18 H18 117.8 . . ?
O5 C19 C18 124.4(3) . . ?
O5 C19 C21 116.4(3) . . ?
C18 C19 C21 119.2(4) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_refine_diff_density_max         0.642
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_Complex-5
_database_code_depnum_ccdc_archive 'CCDC 1967285'
loop_
_audit_author_name
_audit_author_address
Panja
;Gokhale Memorial Girls College
India
;
_audit_update_record             
;
2020-09-15 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H40 Cl2 F12 N4 O10 Tb2'
_chemical_formula_weight         1377.52

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.3426(6)
_cell_length_b                   16.1566(8)
_cell_length_c                   12.3660(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.148(2)
_cell_angle_gamma                90
_cell_volume                     2419.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    468
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      25.14

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.115
_shelx_estimated_absorpt_T_min   0.746
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6626
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_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            61065
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.479
_diffrn_reflns_theta_max         27.921
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5797
_reflns_number_gt                4816
_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)+(0.0175P)²+6.5140P] 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         5797
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0595
_refine_ls_wR_factor_gt          0.0550
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.003
_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
Tb Tb 0.40844(2) 0.59908(2) 0.48445(2) 0.02178(5) Uani 1 1 d . . . . .
Cl1 Cl 1.00119(9) 0.73154(8) 0.60126(13) 0.0695(4) Uani 1 1 d . . . . .
O1 O 0.58541(17) 0.54647(13) 0.51098(18) 0.0245(4) Uani 1 1 d . . . . .
O2 O 0.31660(19) 0.72215(13) 0.51307(19) 0.0287(5) Uani 1 1 d . . . . .
O3 O 0.50816(19) 0.70915(14) 0.43019(19) 0.0304(5) Uani 1 1 d . . . . .
O4 O 0.22904(19) 0.57859(15) 0.38285(19) 0.0306(5) Uani 1 1 d . . . . .
O5 O 0.4211(2) 0.57640(15) 0.29777(19) 0.0330(5) Uani 1 1 d . . . . .
N1 N 0.5174(2) 0.65075(17) 0.6728(2) 0.0284(6) Uani 1 1 d . . . . .
N2 N 0.7222(3) 0.44303(18) 0.3863(3) 0.0303(6) Uani 1 1 d . . . . .
C1 C 0.6769(2) 0.59258(19) 0.5306(3) 0.0252(6) Uani 1 1 d . . . . .
C2 C 0.6996(3) 0.6472(2) 0.6204(3) 0.0303(7) Uani 1 1 d . . . . .
C3 C 0.8007(3) 0.6895(2) 0.6426(3) 0.0379(8) Uani 1 1 d . . . . .
H3 H 0.818012 0.724501 0.705304 0.045 Uiso 1 1 calc R U . . .
C4 C 0.8743(3) 0.6802(2) 0.5736(4) 0.0429(10) Uani 1 1 d . . . . .
C5 C 0.8502(3) 0.6304(2) 0.4814(4) 0.0400(9) Uani 1 1 d . . . . .
H5 H 0.901179 0.626467 0.432999 0.048 Uiso 1 1 calc R U . . .
C6 C 0.7522(3) 0.5859(2) 0.4587(3) 0.0295(7) Uani 1 1 d . . . . .
C7 C 0.6210(3) 0.6644(2) 0.6923(3) 0.0317(7) Uani 1 1 d . . . . .
H7 H 0.650813 0.688602 0.761720 0.038 Uiso 1 1 calc R U . . .
C8 C 0.4585(3) 0.6816(2) 0.7583(3) 0.0351(8) Uani 1 1 d . . . . .
H8A H 0.417288 0.732320 0.730626 0.042 Uiso 1 1 calc R U . . .
H8B H 0.513592 0.696958 0.824583 0.042 Uiso 1 1 calc R U . . .
C9 C 0.7225(3) 0.5320(2) 0.3586(3) 0.0342(8) Uani 1 1 d . . . . .
H9A H 0.648336 0.547888 0.317681 0.041 Uiso 1 1 calc R U . . .
H9B H 0.775950 0.541724 0.309732 0.041 Uiso 1 1 calc R U . . .
C10 C 0.7302(3) 0.3911(2) 0.2895(3) 0.0362(8) Uani 1 1 d . . . . .
H10A H 0.758044 0.335704 0.315716 0.043 Uiso 1 1 calc R U . . .
H10B H 0.784863 0.416143 0.250404 0.043 Uiso 1 1 calc R U . . .
C11 C 0.6217(3) 0.3806(2) 0.2087(3) 0.0395(9) Uani 1 1 d . . . . .
H11A H 0.638231 0.363555 0.136704 0.047 Uiso 1 1 calc R U . . .
H11B H 0.584608 0.435154 0.198121 0.047 Uiso 1 1 calc R U . . .
C12 C 0.3442(3) 0.7980(2) 0.5141(3) 0.0281(7) Uani 1 1 d . . . . .
C13 C 0.4348(3) 0.8332(2) 0.4833(3) 0.0328(8) Uani 1 1 d . . . . .
H13 H 0.444106 0.891527 0.489295 0.039 Uiso 1 1 calc R U . . .
C14 C 0.5148(3) 0.7857(2) 0.4428(3) 0.0321(7) Uani 1 1 d . . . . .
C15 C 0.2621(3) 0.8546(2) 0.5549(3) 0.0321(7) Uani 1 1 d . . . . .
C16 C 0.6138(4) 0.8281(3) 0.4132(4) 0.0502(11) Uani 1 1 d . . . . .
H16A H 0.681492 0.803802 0.455929 0.075 Uiso 1 1 calc R U . . .
H16B H 0.611521 0.887291 0.430017 0.075 Uiso 1 1 calc R U . . .
H16C H 0.612920 0.820839 0.334329 0.075 Uiso 1 1 calc R U . . .
C17 C 0.1887(3) 0.5577(2) 0.2847(3) 0.0318(7) Uani 1 1 d . . . . .
C18 C 0.2420(3) 0.5472(2) 0.1976(3) 0.0363(8) Uani 1 1 d . . . . .
H18 H 0.200396 0.530613 0.128166 0.044 Uiso 1 1 calc R U . . .
C19 C 0.3571(3) 0.5605(2) 0.2086(3) 0.0323(8) Uani 1 1 d . . . . .
C20 C 0.0636(3) 0.5457(2) 0.2637(3) 0.0413(9) Uani 1 1 d . . . . .
H20A H 0.037201 0.529714 0.186670 0.062 Uiso 0.1 1 calc R U P A 1
H20B H 0.045175 0.502161 0.312269 0.062 Uiso 0.1 1 calc R U P A 1
H20C H 0.028067 0.597609 0.278710 0.062 Uiso 0.1 1 calc R U P A 1
C21 C 0.4064(4) 0.5549(3) 0.1061(3) 0.0444(10) Uani 1 1 d . . . . .
H21A H 0.348049 0.542336 0.042438 0.067 Uiso 0.9 1 calc R U P B 1
H21B H 0.440991 0.607873 0.094025 0.067 Uiso 0.9 1 calc R U P B 1
H21C H 0.462146 0.510990 0.115315 0.067 Uiso 0.9 1 calc R U P B 1
F3 F 0.29325(19) 0.93440(13) 0.5661(2) 0.0466(6) Uani 1 1 d . . . . .
F1 F 0.2432(2) 0.83036(14) 0.6523(2) 0.0505(6) Uani 1 1 d . . . . .
F2 F 0.16409(19) 0.85388(15) 0.4852(2) 0.0526(6) Uani 1 1 d . . . . .
F6 F 0.0125(2) 0.61830(16) 0.2607(2) 0.0513(7) Uani 0.9 1 d . . P C 2
F5 F 0.0224(2) 0.50903(19) 0.1663(3) 0.0608(8) Uani 0.9 1 d . . P C 2
F4 F 0.0311(2) 0.50143(19) 0.3414(3) 0.0596(8) Uani 0.9 1 d . . P C 2
F4A F 0.3538(19) 0.5971(16) 0.0373(17) 0.047(3) Uani 0.1 1 d . . P D 2
F6A F 0.504(2) 0.5767(16) 0.1285(17) 0.047(3) Uani 0.1 1 d . . P D 2
F5A F 0.4023(19) 0.4792(16) 0.0858(17) 0.047(3) Uani 0.1 1 d . . P D 2
H2 H 0.781(4) 0.436(3) 0.432(3) 0.038(12) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb O1 2.307(2) . ?
Tb O3 2.334(2) . ?
Tb O4 2.349(2) . ?
Tb O2 2.349(2) . ?
Tb O1 2.353(2) 3_666 ?
Tb O5 2.372(2) . ?
Tb N2 2.572(3) 3_666 ?
Tb N1 2.592(3) . ?
Tb Tb 3.8950(3) 3_666 ?
Cl1 C4 1.746(4) . ?
O1 C1 1.335(4) . ?
O2 C12 1.272(4) . ?
O3 C14 1.248(4) . ?
O4 C17 1.265(4) . ?
O5 C19 1.253(4) . ?
N1 C7 1.274(4) . ?
N1 C8 1.480(4) . ?
N2 C9 1.478(4) . ?
N2 C10 1.481(4) . ?
N2 H2 0.84(4) . ?
C1 C2 1.404(5) . ?
C1 C6 1.409(4) . ?
C2 C3 1.403(5) . ?
C2 C7 1.464(5) . ?
C3 C4 1.370(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(6) . ?
C5 C6 1.388(5) . ?
C5 H5 0.9500 . ?
C6 C9 1.499(5) . ?
C7 H7 0.9500 . ?
C8 C11 1.521(5) 3_666 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.517(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.373(5) . ?
C12 C15 1.521(5) . ?
C13 C14 1.417(5) . ?
C13 H13 0.9500 . ?
C14 C16 1.507(5) . ?
C15 F1 1.328(4) . ?
C15 F2 1.343(4) . ?
C15 F3 1.345(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.377(5) . ?
C17 C20 1.528(5) . ?
C18 C19 1.417(5) . ?
C18 H18 0.9500 . ?
C19 C21 1.511(5) . ?
C20 F4 1.321(5) . ?
C20 F6 1.328(4) . ?
C20 F5 1.351(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 F4A 1.18(2) . ?
C21 F6A 1.24(2) . ?
C21 F5A 1.25(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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 Tb O3 77.54(8) . . ?
O1 Tb O4 142.45(8) . . ?
O3 Tb O4 116.66(8) . . ?
O1 Tb O2 139.59(8) . . ?
O3 Tb O2 72.25(8) . . ?
O4 Tb O2 76.55(8) . . ?
O1 Tb O1 66.62(9) . 3_666 ?
O3 Tb O1 138.77(8) . 3_666 ?
O4 Tb O1 83.95(8) . 3_666 ?
O2 Tb O1 148.92(7) . 3_666 ?
O1 Tb O5 80.96(8) . . ?
O3 Tb O5 72.56(8) . . ?
O4 Tb O5 71.96(8) . . ?
O2 Tb O5 113.70(8) . . ?
O1 Tb O5 82.01(8) 3_666 . ?
O1 Tb N2 120.28(9) . 3_666 ?
O3 Tb N2 144.01(9) . 3_666 ?
O4 Tb N2 69.85(9) . 3_666 ?
O2 Tb N2 75.61(9) . 3_666 ?
O1 Tb N2 75.04(8) 3_666 3_666 ?
O5 Tb N2 136.97(10) . 3_666 ?
O1 Tb N1 71.26(8) . . ?
O3 Tb N1 78.60(9) . . ?
O4 Tb N1 142.91(8) . . ?
O2 Tb N1 76.91(8) . . ?
O1 Tb N1 106.95(8) 3_666 . ?
O5 Tb N1 143.51(9) . . ?
N2 Tb N1 78.77(10) 3_666 . ?
O1 Tb Tb 33.68(5) . 3_666 ?
O3 Tb Tb 109.06(6) . 3_666 ?
O4 Tb Tb 113.95(6) . 3_666 ?
O2 Tb Tb 165.59(6) . 3_666 ?
O1 Tb Tb 32.94(5) 3_666 3_666 ?
O5 Tb Tb 79.80(6) . 3_666 ?
N2 Tb Tb 98.21(7) 3_666 3_666 ?
N1 Tb Tb 89.18(6) . 3_666 ?
C1 O1 Tb 124.35(19) . . ?
C1 O1 Tb 122.08(19) . 3_666 ?
Tb O1 Tb 113.38(9) . 3_666 ?
C12 O2 Tb 132.9(2) . . ?
C14 O3 Tb 138.2(2) . . ?
C17 O4 Tb 134.9(2) . . ?
C19 O5 Tb 137.7(2) . . ?
C7 N1 C8 114.8(3) . . ?
C7 N1 Tb 123.6(2) . . ?
C8 N1 Tb 120.6(2) . . ?
C9 N2 C10 111.2(3) . . ?
C9 N2 Tb 115.5(2) . 3_666 ?
C10 N2 Tb 120.0(2) . 3_666 ?
C9 N2 H2 105(3) . . ?
C10 N2 H2 107(3) . . ?
Tb N2 H2 96(3) 3_666 . ?
O1 C1 C2 121.8(3) . . ?
O1 C1 C6 118.7(3) . . ?
C2 C1 C6 119.5(3) . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 C7 117.2(3) . . ?
C1 C2 C7 123.1(3) . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 121.0(3) . . ?
C3 C4 Cl1 120.3(3) . . ?
C5 C4 Cl1 118.7(3) . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.2(3) . . ?
C5 C6 C9 122.1(3) . . ?
C1 C6 C9 118.6(3) . . ?
N1 C7 C2 127.7(3) . . ?
N1 C7 H7 116.2 . . ?
C2 C7 H7 116.2 . . ?
N1 C8 C11 113.8(3) . 3_666 ?
N1 C8 H8A 108.8 . . ?
C11 C8 H8A 108.8 3_666 . ?
N1 C8 H8B 108.8 . . ?
C11 C8 H8B 108.8 3_666 . ?
H8A C8 H8B 107.7 . . ?
N2 C9 C6 112.6(3) . . ?
N2 C9 H9A 109.1 . . ?
C6 C9 H9A 109.1 . . ?
N2 C9 H9B 109.1 . . ?
C6 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
N2 C10 C11 114.1(3) . . ?
N2 C10 H10A 108.7 . . ?
C11 C10 H10A 108.7 . . ?
N2 C10 H10B 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C10 C11 C8 115.7(3) . 3_666 ?
C10 C11 H11A 108.4 . . ?
C8 C11 H11A 108.4 3_666 . ?
C10 C11 H11B 108.4 . . ?
C8 C11 H11B 108.4 3_666 . ?
H11A C11 H11B 107.4 . . ?
O2 C12 C13 128.9(3) . . ?
O2 C12 C15 112.8(3) . . ?
C13 C12 C15 118.3(3) . . ?
C12 C13 C14 122.3(3) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
O3 C14 C13 123.2(3) . . ?
O3 C14 C16 117.2(3) . . ?
C13 C14 C16 119.6(3) . . ?
F1 C15 F2 106.6(3) . . ?
F1 C15 F3 106.6(3) . . ?
F2 C15 F3 106.1(3) . . ?
F1 C15 C12 111.6(3) . . ?
F2 C15 C12 110.9(3) . . ?
F3 C15 C12 114.5(3) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C17 C18 128.6(3) . . ?
O4 C17 C20 113.2(3) . . ?
C18 C17 C20 118.1(3) . . ?
C17 C18 C19 121.9(3) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
O5 C19 C18 124.4(3) . . ?
O5 C19 C21 117.6(3) . . ?
C18 C19 C21 118.0(3) . . ?
F4 C20 F6 106.9(4) . . ?
F4 C20 F5 107.2(4) . . ?
F6 C20 F5 105.5(3) . . ?
F4 C20 C17 112.6(3) . . ?
F6 C20 C17 110.5(3) . . ?
F5 C20 C17 113.6(3) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F4A C21 F6A 112.0(17) . . ?
F4A C21 F5A 115.2(16) . . ?
F6A C21 F5A 108.8(16) . . ?
F4A C21 C19 108.4(11) . . ?
F6A C21 C19 109.3(10) . . ?
F5A C21 C19 102.7(11) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_refine_diff_density_max         0.676
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.096

