# Electronic Supplementary Material (ESI) for RSC Medicinal Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_x3281fin
_database_code_depnum_ccdc_archive 'CCDC 2281073'
loop_
_audit_author_name
_audit_author_address
'Peter Lonnecke'
;University of Leipzig
Germany
;
_audit_update_record             
;
2023-07-12 deposited with the CCDC.	2023-09-11 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         'C56 H52 Cl4 Cu2 N4 O4,4(C H2 Cl2)'
_chemical_formula_sum            'C60 H60 Cl12 Cu2 N4 O4'
_chemical_formula_weight         1453.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
O O 0.0106 0.0060 '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'
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'

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

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

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

_cell_length_a                   9.09980(10)
_cell_length_b                   18.2094(4)
_cell_length_c                   19.5840(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.433(2)
_cell_angle_gamma                90
_cell_volume                     3245.01(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    7404
_cell_measurement_theta_min      2.3620
_cell_measurement_theta_max      32.0030

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear intense green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_F_000             1484
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.198
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68223
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.74a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3560
_diffrn_reflns_number            40802
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.080
_diffrn_reflns_theta_max         32.430
_diffrn_reflns_theta_full        30.510
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10857
_reflns_number_gt                8080
_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       'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_structure_solution    SHELXT-2018-2
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
 or
 DIAMOND Version 4.5.3
 K. Brandenburg, Crystal Impact GbR, Bonn, Germany
;
_computing_publication_material  
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_refine_special_details          
;
 Disordered solvent molecules with ratio
 0.911(3) : 0.089(2) for (C29, CL3, Cl4)
 and
 0.862(2) : 0.138(2) for (C30, CL5, Cl6).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0701P)²+3.4590P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10857
_refine_ls_number_parameters     467
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1484
_refine_ls_wR_factor_gt          0.1344
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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
Cu1 Cu 0.93385(3) 0.53407(2) 0.57859(2) 0.01922(8) Uani 1 1 d . . . . .
Cl1 Cl 1.07636(6) 0.43320(3) 0.55466(3) 0.02180(12) Uani 1 1 d . . . . .
Cl2 Cl 1.13316(6) 0.59930(4) 0.61023(3) 0.02822(14) Uani 1 1 d . . . . .
O1 O 0.4330(2) 0.54307(12) 0.91512(11) 0.0375(5) Uani 1 1 d . . . . .
O2 O -0.1830(2) 0.91357(11) 0.70621(10) 0.0299(4) Uani 1 1 d . . . . .
N1 N 0.7420(2) 0.47671(11) 0.57472(11) 0.0207(4) Uani 1 1 d . . . . .
N2 N 0.7919(2) 0.61253(11) 0.60846(11) 0.0216(4) Uani 1 1 d . . . . .
C1 C 0.7270(3) 0.40688(14) 0.55499(14) 0.0254(5) Uani 1 1 d . . . . .
C2 C 0.5918(3) 0.37199(15) 0.55235(15) 0.0281(5) Uani 1 1 d . . . . .
C3 C 0.4672(3) 0.41142(15) 0.56952(15) 0.0265(5) Uani 1 1 d . . . . .
C4 C 0.4810(3) 0.48409(14) 0.58950(13) 0.0235(5) Uani 1 1 d . . . . .
C5 C 0.6207(2) 0.51500(13) 0.59188(12) 0.0189(4) Uani 1 1 d . . . . .
C6 C 0.6487(2) 0.59207(13) 0.61186(12) 0.0197(4) Uani 1 1 d . . . . .
C7 C 0.5390(3) 0.64044(14) 0.63173(13) 0.0218(4) Uani 1 1 d . . . . .
C8 C 0.5748(3) 0.71298(14) 0.64818(13) 0.0230(5) Uani 1 1 d . . . . .
C9 C 0.7224(3) 0.73284(15) 0.64465(16) 0.0303(6) Uani 1 1 d . . . . .
C10 C 0.8259(3) 0.68164(15) 0.62516(15) 0.0293(5) Uani 1 1 d . . . . .
C11 C 0.4578(3) 0.76793(13) 0.66142(14) 0.0239(5) Uani 1 1 d . . . . .
C12 C 0.4682(3) 0.83600(15) 0.61740(15) 0.0288(5) Uani 1 1 d . . . . .
C13 C 0.4586(4) 0.82120(19) 0.54113(16) 0.0399(7) Uani 1 1 d . . . . .
H13A H 0.537433 0.787525 0.527928 0.060 Uiso 1 1 calc R U . . .
H13B H 0.468939 0.867511 0.516130 0.060 Uiso 1 1 calc R U . . .
H13C H 0.363179 0.799016 0.530136 0.060 Uiso 1 1 calc R U . . .
C14 C 0.3522(3) 0.75607(13) 0.70873(13) 0.0226(4) Uani 1 1 d . . . . .
C15 C 0.3683(3) 0.69918(14) 0.76235(13) 0.0239(5) Uani 1 1 d . . . . .
C16 C 0.4979(3) 0.69510(16) 0.80107(15) 0.0300(5) Uani 1 1 d . . . . .
C17 C 0.5156(3) 0.64323(17) 0.85183(15) 0.0320(6) Uani 1 1 d . . . . .
C18 C 0.4036(3) 0.59391(16) 0.86512(14) 0.0298(5) Uani 1 1 d . . . . .
C19 C 0.2720(3) 0.59789(16) 0.82854(14) 0.0301(5) Uani 1 1 d . . . . .
C20 C 0.2557(3) 0.65087(15) 0.77803(14) 0.0263(5) Uani 1 1 d . . . . .
C21 C 0.3116(4) 0.50411(19) 0.94293(17) 0.0414(7) Uani 1 1 d . . . . .
H21A H 0.235783 0.539081 0.957014 0.062 Uiso 1 1 calc R U . . .
H21B H 0.344597 0.475590 0.982619 0.062 Uiso 1 1 calc R U . . .
H21C H 0.270888 0.470838 0.908299 0.062 Uiso 1 1 calc R U . . .
C22 C 0.2154(3) 0.80070(14) 0.70985(13) 0.0229(5) Uani 1 1 d . . . . .
C23 C 0.1337(3) 0.81142(14) 0.64980(13) 0.0239(5) Uani 1 1 d . . . . .
C24 C 0.0040(3) 0.85069(14) 0.64984(13) 0.0240(5) Uani 1 1 d . . . . .
C25 C -0.0508(3) 0.87861(14) 0.71120(14) 0.0237(5) Uani 1 1 d . . . . .
C26 C 0.0284(3) 0.86870(15) 0.77119(14) 0.0277(5) Uani 1 1 d . . . . .
C27 C 0.1592(3) 0.82961(16) 0.76998(14) 0.0270(5) Uani 1 1 d . . . . .
C28 C -0.2504(3) 0.9364(2) 0.76864(17) 0.0396(7) Uani 1 1 d . . . . .
H28A H -0.262563 0.893838 0.798666 0.059 Uiso 1 1 calc R U . . .
H28B H -0.346724 0.958066 0.758596 0.059 Uiso 1 1 calc R U . . .
H28C H -0.187835 0.972974 0.791327 0.059 Uiso 1 1 calc R U . . .
H1 H 0.805(4) 0.3823(19) 0.5431(17) 0.031(8) Uiso 1 1 d . . . . .
H2 H 0.586(3) 0.3232(19) 0.5373(16) 0.029(8) Uiso 1 1 d . . . . .
H3 H 0.375(3) 0.3890(17) 0.5688(15) 0.023(7) Uiso 1 1 d . . . . .
H4 H 0.397(3) 0.5100(19) 0.5999(17) 0.028(8) Uiso 1 1 d . . . . .
H7 H 0.447(3) 0.6249(16) 0.6342(14) 0.017(7) Uiso 1 1 d . . . . .
H9 H 0.754(4) 0.785(2) 0.6530(18) 0.039(9) Uiso 1 1 d . . . . .
H10 H 0.922(5) 0.698(2) 0.626(2) 0.059(12) Uiso 1 1 d . . . . .
H12A H 0.560(4) 0.859(2) 0.6281(18) 0.042(10) Uiso 1 1 d . . . . .
H12B H 0.393(3) 0.8707(18) 0.6307(17) 0.029(8) Uiso 1 1 d . . . . .
H16 H 0.571(4) 0.7290(19) 0.7928(17) 0.033(9) Uiso 1 1 d . . . . .
H17 H 0.602(4) 0.643(2) 0.8822(18) 0.039(9) Uiso 1 1 d . . . . .
H19 H 0.199(5) 0.567(3) 0.839(2) 0.061(13) Uiso 1 1 d . . . . .
H20 H 0.164(4) 0.6533(19) 0.7551(17) 0.034(9) Uiso 1 1 d . . . . .
H23 H 0.169(3) 0.7945(19) 0.6075(17) 0.031(8) Uiso 1 1 d . . . . .
H24 H -0.050(4) 0.8542(19) 0.6097(18) 0.034(9) Uiso 1 1 d . . . . .
H26 H 0.002(4) 0.8858(19) 0.8128(18) 0.033(9) Uiso 1 1 d . . . . .
H27 H 0.211(4) 0.8263(19) 0.8087(17) 0.033(9) Uiso 1 1 d . . . . .
Cl3 Cl 0.86021(18) 0.56457(9) 0.76420(8) 0.0644(4) Uani 0.911(3) 1 d D . P A 1
Cl4 Cl 0.88972(15) 0.53090(7) 0.90818(6) 0.0609(4) Uani 0.911(3) 1 d D . P A 1
C29 C 0.7940(4) 0.5119(3) 0.8324(2) 0.0479(10) Uani 0.911(3) 1 d D . P A 1
H29A H 0.688291 0.522428 0.838851 0.058 Uiso 0.911(3) 1 calc R U P A 1
H29B H 0.804164 0.459098 0.821314 0.058 Uiso 0.911(3) 1 calc R U P A 1
Cl3F Cl 0.876(2) 0.5671(11) 0.7874(9) 0.0644(4) Uani 0.089(3) 1 d D . P A 2
Cl4F Cl 0.6193(19) 0.4827(12) 0.7569(9) 0.104(7) Uani 0.089(3) 1 d D . P A 2
C29F C 0.755(4) 0.502(3) 0.8173(18) 0.0479(10) Uani 0.089(3) 1 d D . P A 2
H29C H 0.708448 0.520035 0.859628 0.058 Uiso 0.089(3) 1 calc R U P A 2
H29D H 0.809134 0.456283 0.828519 0.058 Uiso 0.089(3) 1 calc R U P A 2
Cl5 Cl 1.11283(16) 0.78406(9) 0.45580(8) 0.0711(4) Uani 0.862(2) 1 d D . P B 1
Cl6 Cl 0.79768(16) 0.76825(10) 0.46061(11) 0.0909(6) Uani 0.862(2) 1 d D . P B
1
C30 C 0.9540(5) 0.7655(3) 0.4104(3) 0.0536(13) Uani 0.862(2) 1 d D . P B 1
H30A H 0.962262 0.716239 0.389396 0.064 Uiso 0.862(2) 1 calc R U P B 1
H30B H 0.943653 0.801812 0.372992 0.064 Uiso 0.862(2) 1 calc R U P B 1
Cl5F Cl 1.0353(10) 0.8075(5) 0.4767(5) 0.0711(4) Uani 0.138(2) 1 d D . P B 2
Cl6F Cl 0.7896(9) 0.7504(6) 0.4034(7) 0.0909(6) Uani 0.138(2) 1 d D . P B 2
C30F C 0.979(2) 0.751(3) 0.410(2) 0.0536(13) Uani 0.138(2) 1 d D . P B 2
H30C H 1.015342 0.700571 0.418839 0.064 Uiso 0.138(2) 1 calc R U P B 2
H30D H 1.022458 0.768725 0.367184 0.064 Uiso 0.138(2) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 2.016(2) . ?
Cu1 N1 2.035(2) . ?
Cu1 Cl2 2.2510(6) . ?
Cu1 Cl1 2.2987(6) . ?
Cu1 Cl1 2.6775(6) 3_766 ?
O1 C18 1.372(3) . ?
O1 C21 1.424(4) . ?
O2 C25 1.364(3) . ?
O2 C28 1.434(3) . ?
N1 C1 1.336(3) . ?
N1 C5 1.350(3) . ?
N2 C10 1.336(3) . ?
N2 C6 1.357(3) . ?
C1 C2 1.385(4) . ?
C1 H1 0.87(3) . ?
C2 C3 1.385(3) . ?
C2 H2 0.94(3) . ?
C3 C4 1.385(4) . ?
C3 H3 0.94(3) . ?
C4 C5 1.391(3) . ?
C4 H4 0.92(3) . ?
C5 C6 1.479(3) . ?
C6 C7 1.389(3) . ?
C7 C8 1.398(3) . ?
C7 H7 0.89(3) . ?
C8 C9 1.393(3) . ?
C8 C11 1.486(3) . ?
C9 C10 1.381(4) . ?
C9 H9 1.00(4) . ?
C10 H10 0.92(4) . ?
C11 C14 1.357(3) . ?
C11 C12 1.513(4) . ?
C12 C13 1.520(4) . ?
C12 H12A 0.96(4) . ?
C12 H12B 0.97(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.482(4) . ?
C14 C22 1.487(3) . ?
C15 C20 1.387(4) . ?
C15 C16 1.399(4) . ?
C16 C17 1.380(4) . ?
C16 H16 0.93(3) . ?
C17 C18 1.384(4) . ?
C17 H17 0.99(3) . ?
C18 C19 1.393(4) . ?
C19 C20 1.389(4) . ?
C19 H19 0.90(5) . ?
C20 H20 0.95(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.391(3) . ?
C22 C23 1.400(4) . ?
C23 C24 1.380(3) . ?
C23 H23 0.94(3) . ?
C24 C25 1.400(4) . ?
C24 H24 0.93(3) . ?
C25 C26 1.386(4) . ?
C26 C27 1.387(4) . ?
C26 H26 0.91(3) . ?
C27 H27 0.89(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
Cl3 C29 1.754(4) . ?
Cl4 C29 1.750(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
Cl3F C29F 1.728(16) . ?
Cl4F C29F 1.738(16) . ?
C29F H29C 0.9900 . ?
C29F H29D 0.9900 . ?
Cl5 C30 1.725(5) . ?
Cl6 C30 1.737(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
Cl5F C30F 1.727(15) . ?
Cl6F C30F 1.732(15) . ?
C30F H30C 0.9900 . ?
C30F H30D 0.9900 . ?

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
N2 Cu1 N1 79.81(8) . . ?
N2 Cu1 Cl2 93.61(6) . . ?
N1 Cu1 Cl2 165.95(6) . . ?
N2 Cu1 Cl1 171.56(6) . . ?
N1 Cu1 Cl1 93.86(6) . . ?
Cl2 Cu1 Cl1 91.33(2) . . ?
N2 Cu1 Cl1 96.18(6) . 3_766 ?
N1 Cu1 Cl1 93.13(6) . 3_766 ?
Cl2 Cu1 Cl1 99.95(2) . 3_766 ?
Cl1 Cu1 Cl1 89.69(2) . 3_766 ?
Cu1 Cl1 Cu1 90.31(2) . 3_766 ?
C18 O1 C21 117.5(2) . . ?
C25 O2 C28 117.2(2) . . ?
C1 N1 C5 118.8(2) . . ?
C1 N1 Cu1 125.82(16) . . ?
C5 N1 Cu1 115.35(16) . . ?
C10 N2 C6 117.8(2) . . ?
C10 N2 Cu1 126.22(16) . . ?
C6 N2 Cu1 115.93(16) . . ?
N1 C1 C2 122.4(2) . . ?
N1 C1 H1 119(2) . . ?
C2 C1 H1 118(2) . . ?
C3 C2 C1 118.8(2) . . ?
C3 C2 H2 121.6(19) . . ?
C1 C2 H2 119.6(19) . . ?
C2 C3 C4 119.5(2) . . ?
C2 C3 H3 120.5(19) . . ?
C4 C3 H3 120.1(19) . . ?
C3 C4 C5 118.4(2) . . ?
C3 C4 H4 119(2) . . ?
C5 C4 H4 123(2) . . ?
N1 C5 C4 122.1(2) . . ?
N1 C5 C6 114.64(19) . . ?
C4 C5 C6 123.2(2) . . ?
N2 C6 C7 122.1(2) . . ?
N2 C6 C5 114.3(2) . . ?
C7 C6 C5 123.6(2) . . ?
C6 C7 C8 119.8(2) . . ?
C6 C7 H7 119.7(19) . . ?
C8 C7 H7 120.5(19) . . ?
C9 C8 C7 117.2(2) . . ?
C9 C8 C11 121.8(2) . . ?
C7 C8 C11 120.7(2) . . ?
C10 C9 C8 119.9(2) . . ?
C10 C9 H9 119(2) . . ?
C8 C9 H9 121(2) . . ?
N2 C10 C9 123.1(2) . . ?
N2 C10 H10 122(3) . . ?
C9 C10 H10 115(3) . . ?
C14 C11 C8 121.6(2) . . ?
C14 C11 C12 124.5(2) . . ?
C8 C11 C12 113.8(2) . . ?
C11 C12 C13 114.3(2) . . ?
C11 C12 H12A 107(2) . . ?
C13 C12 H12A 110(2) . . ?
C11 C12 H12B 109.5(19) . . ?
C13 C12 H12B 110.2(19) . . ?
H12A C12 H12B 106(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 C15 121.9(2) . . ?
C11 C14 C22 121.3(2) . . ?
C15 C14 C22 116.8(2) . . ?
C20 C15 C16 117.9(2) . . ?
C20 C15 C14 122.1(2) . . ?
C16 C15 C14 120.0(2) . . ?
C17 C16 C15 121.3(3) . . ?
C17 C16 H16 120(2) . . ?
C15 C16 H16 119(2) . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 H17 122(2) . . ?
C18 C17 H17 118(2) . . ?
O1 C18 C17 115.6(2) . . ?
O1 C18 C19 124.3(3) . . ?
C17 C18 C19 120.1(3) . . ?
C20 C19 C18 119.3(3) . . ?
C20 C19 H19 122(3) . . ?
C18 C19 H19 119(3) . . ?
C15 C20 C19 121.6(2) . . ?
C15 C20 H20 121(2) . . ?
C19 C20 H20 117(2) . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 117.5(2) . . ?
C27 C22 C14 122.2(2) . . ?
C23 C22 C14 120.2(2) . . ?
C24 C23 C22 121.4(2) . . ?
C24 C23 H23 118(2) . . ?
C22 C23 H23 121(2) . . ?
C23 C24 C25 119.9(2) . . ?
C23 C24 H24 119(2) . . ?
C25 C24 H24 121(2) . . ?
O2 C25 C26 125.1(2) . . ?
O2 C25 C24 115.3(2) . . ?
C26 C25 C24 119.6(2) . . ?
C25 C26 C27 119.6(2) . . ?
C25 C26 H26 125(2) . . ?
C27 C26 H26 115(2) . . ?
C26 C27 C22 122.0(2) . . ?
C26 C27 H27 118(2) . . ?
C22 C27 H27 120(2) . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Cl4 C29 Cl3 111.5(2) . . ?
Cl4 C29 H29A 109.3 . . ?
Cl3 C29 H29A 109.3 . . ?
Cl4 C29 H29B 109.3 . . ?
Cl3 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
Cl3F C29F Cl4F 111.1(14) . . ?
Cl3F C29F H29C 109.4 . . ?
Cl4F C29F H29C 109.4 . . ?
Cl3F C29F H29D 109.4 . . ?
Cl4F C29F H29D 109.4 . . ?
H29C C29F H29D 108.0 . . ?
Cl5 C30 Cl6 112.9(4) . . ?
Cl5 C30 H30A 109.0 . . ?
Cl6 C30 H30A 109.0 . . ?
Cl5 C30 H30B 109.0 . . ?
Cl6 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
Cl5F C30F Cl6F 110.6(13) . . ?
Cl5F C30F H30C 109.5 . . ?
Cl6F C30F H30C 109.5 . . ?
Cl5F C30F H30D 109.5 . . ?
Cl6F C30F H30D 109.5 . . ?
H30C C30F H30D 108.1 . . ?

_refine_diff_density_max         0.735
_refine_diff_density_min         -1.555
_refine_diff_density_rms         0.096

