# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_160301_s1_xy
_database_code_depnum_ccdc_archive 'CCDC 1494707'
_audit_update_record             
;
2016-07-19 deposited with the CCDC.
2016-08-19 downloaded from the CCDC.
;
_audit_creation_date             2016-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C27 H25 Cl Cu F3 N5 O3, 4(H2 O)'
_chemical_formula_sum            'C27 H33 Cl Cu F3 N5 O7'
_chemical_formula_weight         695.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.4109(7)
_cell_length_b                   11.7658(8)
_cell_length_c                   15.5101(7)
_cell_angle_alpha                77.188(5)
_cell_angle_beta                 80.638(5)
_cell_angle_gamma                67.200(7)
_cell_volume                     1538.13(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4636
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4360
_cell_measurement_theta_min      3.4140
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12635
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.02
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -83.00   12.00   1.0000    1.1500
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -77.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
  2 omega  -42.00   53.00   1.0000    1.1500
omega____ theta____ kappa____ phi______ frames
    -      -14.9669   77.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00   24.00   1.0000    1.1500
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -99.0000  -30.0000 49

#__ type_ start__ end____ width___ exp.time_
  4 omega   -2.00   86.00   1.0000    1.1500
omega____ theta____ kappa____ phi______ frames
    -       16.6856   38.0000    0.0000 88

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00   76.00   1.0000    1.1500
omega____ theta____ kappa____ phi______ frames
    -       16.6856   38.0000   30.0000 53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0237926000
_diffrn_orient_matrix_UB_12      0.0024308000
_diffrn_orient_matrix_UB_13      0.0455739000
_diffrn_orient_matrix_UB_21      -0.0414734000
_diffrn_orient_matrix_UB_22      0.0653387000
_diffrn_orient_matrix_UB_23      -0.0108574000
_diffrn_orient_matrix_UB_31      -0.0666894000
_diffrn_orient_matrix_UB_32      -0.0116495000
_diffrn_orient_matrix_UB_33      -0.0045623000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5198
_reflns_number_total             6276
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         6276
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0425P)²+0.6010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0973
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O5(H5A,H5B), O7(H7A,H7B)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,
 H14B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24),
 C25(H25), C26(H26)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cu1 Cu 0.92346(3) 0.72494(3) 0.468096(17) 0.02937(10) Uani 1 d . . .
Cl1 Cl 0.74455(8) 0.91135(7) 0.36605(4) 0.04609(17) Uani 1 d . . .
F1 F 1.29030(16) 0.44028(17) 0.11644(10) 0.0514(4) Uani 1 d . . .
F2 F 0.88743(16) 0.28624(14) 0.17341(9) 0.0404(3) Uani 1 d . . .
F3 F 0.4662(2) 0.56805(18) 0.22254(13) 0.0701(5) Uani 1 d . . .
O1 O 0.7724(2) 0.65680(17) 0.52746(11) 0.0400(4) Uani 1 d . . .
O2 O 0.99395(18) 0.61440(15) 0.38046(10) 0.0329(4) Uani 1 d . . .
O3 O 0.61585(19) 0.55296(18) 0.54705(11) 0.0412(4) Uani 1 d . . .
N1 N 0.8898(2) 0.81455(18) 0.56945(12) 0.0299(4) Uani 1 d . . .
N2 N 1.1190(2) 0.76192(18) 0.44796(12) 0.0298(4) Uani 1 d . . .
N3 N 0.7528(2) 0.42365(17) 0.31518(12) 0.0265(4) Uani 1 d . . .
N4 N 1.1502(2) 0.3045(2) 0.06728(13) 0.0372(5) Uani 1 d . . .
N5 N 1.2860(2) 0.1821(2) -0.08137(13) 0.0392(5) Uani 1 d . . .
C1 C 0.7091(2) 0.4769(2) 0.38794(14) 0.0277(5) Uani 1 d . . .
H1 H 0.6194 0.4723 0.4214 0.033 Uiso 1 calc . . R
C2 C 0.7857(2) 0.5379(2) 0.41732(14) 0.0254(5) Uani 1 d . . .
C3 C 0.9198(2) 0.5518(2) 0.36536(14) 0.0260(5) Uani 1 d . . .
C4 C 0.9744(2) 0.4869(2) 0.28973(14) 0.0263(5) Uani 1 d . . .
C5 C 1.1133(2) 0.4879(2) 0.23940(15) 0.0317(5) Uani 1 d . . .
H5 H 1.1704 0.5279 0.2555 0.038 Uiso 1 calc . . R
C6 C 1.1629(3) 0.4305(2) 0.16789(15) 0.0339(5) Uani 1 d . . .
C7 C 1.0890(2) 0.3618(2) 0.14125(14) 0.0301(5) Uani 1 d . . .
C8 C 0.9548(3) 0.3596(2) 0.19298(14) 0.0288(5) Uani 1 d . . .
C9 C 0.8915(2) 0.4231(2) 0.26521(14) 0.0252(4) Uani 1 d . . .
C10 C 1.0528(3) 0.2856(3) 0.01139(16) 0.0423(6) Uani 1 d . . .
H10A H 0.9528 0.3535 0.0100 0.051 Uiso 1 calc . . R
H10B H 1.0366 0.2077 0.0353 0.051 Uiso 1 calc . . R
C11 C 1.1324(3) 0.2817(3) -0.08116(16) 0.0420(6) Uani 1 d . . .
H11A H 1.0695 0.2679 -0.1185 0.050 Uiso 1 calc . . R
H11B H 1.1427 0.3617 -0.1058 0.050 Uiso 1 calc . . R
C12 C 1.3804(3) 0.2016(3) -0.02399(17) 0.0446(6) Uani 1 d . . .
H12A H 1.3963 0.2797 -0.0480 0.054 Uiso 1 calc . . R
H12B H 1.4808 0.1343 -0.0227 0.054 Uiso 1 calc . . R
C13 C 1.3039(3) 0.2059(3) 0.06886(16) 0.0415(6) Uani 1 d . . .
H13A H 1.2950 0.1257 0.0949 0.050 Uiso 1 calc . . R
H13B H 1.3665 0.2221 0.1051 0.050 Uiso 1 calc . . R
C14 C 0.6439(3) 0.3745(2) 0.28940(15) 0.0335(5) Uani 1 d . . .
H14A H 0.5639 0.3741 0.3374 0.040 Uiso 1 calc . . R
H14B H 0.7001 0.2887 0.2805 0.040 Uiso 1 calc . . R
C15 C 0.5699(3) 0.4508(3) 0.20648(19) 0.0471(7) Uani 1 d . . .
H15A H 0.6490 0.4611 0.1602 0.057 Uiso 1 calc . . R
H15B H 0.5156 0.4077 0.1862 0.057 Uiso 1 calc . . R
C16 C 1.3612(4) 0.1815(3) -0.17201(18) 0.0601(8) Uani 1 d . . .
H16A H 1.3702 0.2614 -0.1955 0.090 Uiso 1 calc . . GR
H16B H 1.3003 0.1658 -0.2087 0.090 Uiso 1 calc . . GR
H16C H 1.4624 0.1171 -0.1711 0.090 Uiso 1 calc . . GR
C17 C 0.7647(3) 0.8394(2) 0.62755(15) 0.0364(6) Uani 1 d . . .
H17 H 0.6859 0.8131 0.6218 0.044 Uiso 1 calc . . R
C18 C 0.7482(3) 0.9028(3) 0.69561(16) 0.0408(6) Uani 1 d . . .
H18 H 0.6598 0.9189 0.7350 0.049 Uiso 1 calc . . R
C19 C 0.8644(3) 0.9418(2) 0.70439(16) 0.0407(6) Uani 1 d . . .
H19 H 0.8561 0.9839 0.7502 0.049 Uiso 1 calc . . R
C20 C 0.9943(3) 0.9177(2) 0.64405(15) 0.0346(5) Uani 1 d . . .
H20 H 1.0740 0.9435 0.6488 0.042 Uiso 1 calc . . R
C21 C 1.0035(3) 0.8548(2) 0.57671(14) 0.0286(5) Uani 1 d . . .
C22 C 1.1355(3) 0.8227(2) 0.50802(14) 0.0287(5) Uani 1 d . . .
C23 C 1.2661(3) 0.8515(2) 0.50464(16) 0.0362(6) Uani 1 d . . .
H23 H 1.2749 0.8938 0.5463 0.043 Uiso 1 calc . . R
C24 C 1.3829(3) 0.8163(2) 0.43826(18) 0.0421(6) Uani 1 d . . .
H24 H 1.4719 0.8342 0.4349 0.051 Uiso 1 calc . . R
C25 C 1.3661(3) 0.7543(3) 0.37705(18) 0.0428(6) Uani 1 d . . .
H25 H 1.4433 0.7303 0.3317 0.051 Uiso 1 calc . . R
C26 C 1.2330(3) 0.7284(2) 0.38395(16) 0.0368(6) Uani 1 d . . .
H26 H 1.2223 0.6863 0.3427 0.044 Uiso 1 calc . . R
C27 C 0.7188(2) 0.5857(2) 0.50328(14) 0.0277(5) Uani 1 d . . .
O5 O 1.2454(4) 0.8000(5) 0.1039(3) 0.183(2) Uani 1 d . . .
H5A H 1.2977 0.7300 0.1335 0.275 Uiso 1 d . . G
H5B H 1.1604 0.8332 0.1336 0.275 Uiso 1 d . . G
O6 O 0.5815(3) 0.1550(3) 0.2182(2) 0.0697(7) Uani 1 d . . .
H6A H 0.622(4) 0.100(3) 0.257(2) 0.061(11) Uiso 1 d . . .
H6B H 0.638(5) 0.140(4) 0.172(3) 0.104(18) Uiso 1 d . . .
O4 O 0.9802(3) 0.9182(4) 0.1921(2) 0.0865(9) Uani 1 d . . .
H4A H 0.932(6) 0.908(5) 0.238(4) 0.15(2) Uiso 1 d . . .
H4B H 0.927(7) 0.963(6) 0.144(4) 0.16(2) Uiso 1 d . . .
O7 O 1.2403(3) -0.0489(2) -0.06529(15) 0.0711(6) Uani 1 d . . .
H7A H 1.2280 -0.0895 -0.0138 0.107 Uiso 1 d . . G
H7B H 1.2558 0.0159 -0.0607 0.107 Uiso 1 d . . G


_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 Cl1 2.5721(8) . ?
Cu1 O1 1.9084(15) . ?
Cu1 O2 1.9497(15) . ?
Cu1 N1 1.9994(19) . ?
Cu1 N2 2.0120(18) . ?
F1 C6 1.358(2) . ?
F2 C8 1.357(2) . ?
F3 C15 1.395(3) . ?
O1 C27 1.273(3) . ?
O2 C3 1.269(2) . ?
O3 C27 1.228(2) . ?
N1 C17 1.338(3) . ?
N1 C21 1.355(3) . ?
N2 C22 1.354(3) . ?
N2 C26 1.338(3) . ?
N3 C1 1.341(3) . ?
N3 C9 1.404(3) . ?
N3 C14 1.496(3) . ?
N4 C7 1.390(3) . ?
N4 C10 1.464(3) . ?
N4 C13 1.462(3) . ?
N5 C11 1.466(3) . ?
N5 C12 1.462(3) . ?
N5 C16 1.468(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.377(3) . ?
C2 C3 1.428(3) . ?
C2 C27 1.508(3) . ?
C3 C4 1.456(3) . ?
C4 C5 1.411(3) . ?
C4 C9 1.413(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.350(3) . ?
C6 C7 1.409(3) . ?
C7 C8 1.388(3) . ?
C8 C9 1.406(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.509(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.504(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.497(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C18 1.378(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.376(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.388(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.383(3) . ?
C21 C22 1.485(3) . ?
C22 C23 1.386(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.380(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(3) . ?
C26 H26 0.9300 . ?
O5 H5A 0.8502 . ?
O5 H5B 0.8501 . ?
O6 H6A 0.80(3) . ?
O6 H6B 0.83(4) . ?
O4 H4A 0.80(5) . ?
O4 H4B 0.91(6) . ?
O7 H7A 0.8499 . ?
O7 H7B 0.8496 . ?

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 Cu1 Cl1 97.77(6) . . ?
O1 Cu1 O2 93.88(6) . . ?
O1 Cu1 N1 88.58(7) . . ?
O1 Cu1 N2 158.50(8) . . ?
O2 Cu1 Cl1 94.67(5) . . ?
O2 Cu1 N1 168.43(8) . . ?
O2 Cu1 N2 93.18(7) . . ?
N1 Cu1 Cl1 96.19(6) . . ?
N1 Cu1 N2 80.71(7) . . ?
N2 Cu1 Cl1 101.85(6) . . ?
C27 O1 Cu1 130.14(14) . . ?
C3 O2 Cu1 124.28(14) . . ?
C17 N1 Cu1 125.31(16) . . ?
C17 N1 C21 118.9(2) . . ?
C21 N1 Cu1 115.71(15) . . ?
C22 N2 Cu1 115.06(14) . . ?
C26 N2 Cu1 126.24(16) . . ?
C26 N2 C22 118.66(19) . . ?
C1 N3 C9 119.10(18) . . ?
C1 N3 C14 117.01(17) . . ?
C9 N3 C14 123.80(18) . . ?
C7 N4 C10 122.17(18) . . ?
C7 N4 C13 118.67(18) . . ?
C13 N4 C10 111.6(2) . . ?
C11 N5 C16 110.2(2) . . ?
C12 N5 C11 109.4(2) . . ?
C12 N5 C16 110.1(2) . . ?
N3 C1 H1 117.2 . . ?
N3 C1 C2 125.54(19) . . ?
C2 C1 H1 117.2 . . ?
C1 C2 C3 118.69(19) . . ?
C1 C2 C27 116.21(18) . . ?
C3 C2 C27 125.10(19) . . ?
O2 C3 C2 125.4(2) . . ?
O2 C3 C4 118.55(18) . . ?
C2 C3 C4 116.07(18) . . ?
C5 C4 C3 119.37(19) . . ?
C5 C4 C9 119.0(2) . . ?
C9 C4 C3 121.58(18) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.8(2) . . ?
C6 C5 H5 120.1 . . ?
F1 C6 C7 116.8(2) . . ?
C5 C6 F1 119.0(2) . . ?
C5 C6 C7 124.2(2) . . ?
N4 C7 C6 120.0(2) . . ?
C8 C7 N4 125.1(2) . . ?
C8 C7 C6 114.9(2) . . ?
F2 C8 C7 116.4(2) . . ?
F2 C8 C9 119.57(18) . . ?
C7 C8 C9 124.0(2) . . ?
N3 C9 C4 118.60(19) . . ?
N3 C9 C8 123.49(19) . . ?
C8 C9 C4 117.89(18) . . ?
N4 C10 H10A 110.0 . . ?
N4 C10 H10B 110.0 . . ?
N4 C10 C11 108.69(19) . . ?
H10A C10 H10B 108.3 . . ?
C11 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
N5 C11 C10 111.5(2) . . ?
N5 C11 H11A 109.3 . . ?
N5 C11 H11B 109.3 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
N5 C12 H12A 109.4 . . ?
N5 C12 H12B 109.4 . . ?
N5 C12 C13 111.2(2) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
N4 C13 C12 109.8(2) . . ?
N4 C13 H13A 109.7 . . ?
N4 C13 H13B 109.7 . . ?
C12 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
N3 C14 H14A 109.1 . . ?
N3 C14 H14B 109.1 . . ?
N3 C14 C15 112.4(2) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
F3 C15 C14 110.1(2) . . ?
F3 C15 H15A 109.6 . . ?
F3 C15 H15B 109.6 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
N5 C16 H16A 109.5 . . ?
N5 C16 H16B 109.5 . . ?
N5 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 H17 118.8 . . ?
N1 C17 C18 122.4(2) . . ?
C18 C17 H17 118.8 . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.0(2) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.3(2) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.0(2) . . ?
C21 C20 H20 120.5 . . ?
N1 C21 C20 121.4(2) . . ?
N1 C21 C22 114.01(19) . . ?
C20 C21 C22 124.6(2) . . ?
N2 C22 C21 114.47(18) . . ?
N2 C22 C23 121.9(2) . . ?
C23 C22 C21 123.6(2) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.9(2) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.2(2) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.2(2) . . ?
C26 C25 H25 120.4 . . ?
N2 C26 C25 122.2(2) . . ?
N2 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
O1 C27 C2 118.73(18) . . ?
O3 C27 O1 123.2(2) . . ?
O3 C27 C2 118.10(19) . . ?
H5A O5 H5B 109.5 . . ?
H6A O6 H6B 106(4) . . ?
H4A O4 H4B 118(5) . . ?
H7A O7 H7B 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
