# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_rad684a_a
_database_code_depnum_ccdc_archive 'CCDC 2063572'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2021-02-18 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;
_audit_creation_date             2020-05-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H19 B Cu F3 N4'
_chemical_formula_sum            'C13 H19 B Cu F3 N4'
_chemical_formula_weight         362.67
_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'
B B 0.0013 0.0007 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.2814(7)
_cell_length_b                   7.8139(3)
_cell_length_c                   20.3486(10)
_cell_angle_alpha                90
_cell_angle_beta                 122.0380(10)
_cell_angle_gamma                90
_cell_volume                     3003.2(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.58
_cell_measurement_theta_min      3.27
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.755
_exptl_absorpt_coefficient_mu    1.487
_exptl_absorpt_correction_T_max  0.3445
_exptl_absorpt_correction_T_min  0.2851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0668 before and 0.0534 after correction. The Ratio of minimum to maximum transmission is 0.8276. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rods
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23153
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.139
_diffrn_reflns_theta_min         3.272
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  
'Bruker D8 Quest with a Photon 100 CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4647
_reflns_number_total             5707
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.505
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         5707
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+6.5710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0892
_refine_special_details          ?
_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
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cu Cu 0.58802(2) 0.46581(3) 0.67506(2) 0.01097(6) Uani 1 1 d . . . . .
F1 F 0.67688(8) 0.63070(16) 0.83865(7) 0.0287(3) Uani 1 1 d . . . . .
F2 F 0.71218(6) 0.35392(15) 0.87221(6) 0.0197(2) Uani 1 1 d . . . . .
F3 F 0.79021(7) 0.5501(2) 0.87861(7) 0.0364(3) Uani 1 1 d . . . . .
N1 N 0.50032(7) 0.58239(18) 0.59294(8) 0.0115(2) Uani 1 1 d . . . . .
N2 N 0.43547(7) 0.52915(19) 0.57761(8) 0.0129(2) Uani 1 1 d . . . . .
N3 N 0.54069(7) 0.26253(18) 0.68693(8) 0.0119(2) Uani 1 1 d . . . . .
N4 N 0.46789(7) 0.26118(18) 0.64481(8) 0.0123(2) Uani 1 1 d . . . . .
C1 C 0.48661(9) 0.6904(2) 0.53529(9) 0.0128(3) Uani 1 1 d . . . . .
C2 C 0.41342(9) 0.7065(2) 0.48386(10) 0.0156(3) Uani 1 1 d . . . . .
H2 H 0.390049 0.775131 0.438418 0.019 Uiso 1 1 calc R . . . .
C3 C 0.38186(9) 0.6032(2) 0.51211(9) 0.0148(3) Uani 1 1 d . . . . .
C4 C 0.54398(9) 0.7794(2) 0.53181(10) 0.0160(3) Uani 1 1 d . . . . .
H4A H 0.571118 0.851656 0.577839 0.024 Uiso 1 1 calc GR . . . .
H4B H 0.523091 0.850829 0.485152 0.024 Uiso 1 1 calc GR . . . .
H4C H 0.575474 0.694392 0.530151 0.024 Uiso 1 1 calc GR . . . .
C5 C 0.30579(9) 0.5684(3) 0.48171(11) 0.0201(4) Uani 1 1 d . . . . .
H5A H 0.295384 0.447830 0.466596 0.030 Uiso 1 1 calc GR . . . .
H5B H 0.276273 0.641107 0.436466 0.030 Uiso 1 1 calc GR . . . .
H5C H 0.295639 0.593420 0.522057 0.030 Uiso 1 1 calc GR . . . .
C6 C 0.43125(8) 0.4214(2) 0.63271(9) 0.0130(3) Uani 1 1 d . . . . .
H6A H 0.452103 0.482524 0.682780 0.016 Uiso 1 1 calc R . . . .
H6B H 0.380900 0.398168 0.613631 0.016 Uiso 1 1 calc R . . . .
C7 C 0.56003(9) 0.0973(2) 0.69725(9) 0.0130(3) Uani 1 1 d . . . . .
C8 C 0.49982(9) -0.0076(2) 0.66216(10) 0.0142(3) Uani 1 1 d . . . . .
H8 H 0.499137 -0.129141 0.661498 0.017 Uiso 1 1 calc R . . . .
C9 C 0.44179(9) 0.0994(2) 0.62881(9) 0.0135(3) Uani 1 1 d . . . . .
C10 C 0.63571(9) 0.0442(2) 0.74003(11) 0.0181(3) Uani 1 1 d . . . . .
H10A H 0.652443 0.040418 0.704185 0.027 Uiso 1 1 calc GR . . . .
H10B H 0.640429 -0.069490 0.762625 0.027 Uiso 1 1 calc GR . . . .
H10C H 0.664085 0.126726 0.781446 0.027 Uiso 1 1 calc GR . . . .
C11 C 0.36489(9) 0.0582(2) 0.58143(11) 0.0203(4) Uani 1 1 d . . . . .
H11A H 0.339003 0.134075 0.596288 0.031 Uiso 1 1 calc GR . . . .
H11B H 0.357536 -0.061012 0.590407 0.031 Uiso 1 1 calc GR . . . .
H11C H 0.347513 0.074604 0.526390 0.031 Uiso 1 1 calc GR . . . .
C12 C 0.69606(8) 0.4610(2) 0.74661(10) 0.0146(3) Uani 1 1 d . . . . .
H12 H 0.7100(12) 0.352(3) 0.7362(14) 0.022(6) Uiso 1 1 d . . . . .
C13 C 0.67551(9) 0.5887(2) 0.69256(10) 0.0163(3) Uani 1 1 d . . . . .
H13A H 0.6698(12) 0.706(3) 0.7031(13) 0.016(5) Uiso 1 1 d . . . . .
H13B H 0.6733(14) 0.574(3) 0.6442(15) 0.027(6) Uiso 1 1 d . . . . .
B B 0.71891(11) 0.4989(3) 0.83521(11) 0.0172(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu N1 1.9941(14) . ?
Cu N3 1.9910(14) . ?
Cu C12 2.0488(16) . ?
Cu C13 2.0279(17) . ?
F1 B 1.419(2) . ?
F2 B 1.411(2) . ?
F3 B 1.406(2) . ?
N1 N2 1.3711(19) . ?
N1 C1 1.342(2) . ?
N2 C3 1.360(2) . ?
N2 C6 1.445(2) . ?
N3 N4 1.3750(19) . ?
N3 C7 1.342(2) . ?
N4 C6 1.442(2) . ?
N4 C9 1.357(2) . ?
C1 C2 1.400(2) . ?
C1 C4 1.490(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(2) . ?
C3 C5 1.489(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.402(2) . ?
C7 C10 1.489(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.378(2) . ?
C9 C11 1.489(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 0.97(3) . ?
C12 C13 1.371(3) . ?
C12 B 1.620(3) . ?
C13 H13A 0.96(2) . ?
C13 H13B 0.96(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu C12 149.72(7) . . ?
N1 Cu C13 110.74(7) . . ?
N3 Cu N1 96.86(6) . . ?
N3 Cu C12 113.43(7) . . ?
N3 Cu C13 151.43(7) . . ?
C13 Cu C12 39.31(7) . . ?
N2 N1 Cu 119.87(11) . . ?
C1 N1 Cu 133.40(11) . . ?
C1 N1 N2 105.56(13) . . ?
N1 N2 C6 119.66(13) . . ?
C3 N2 N1 111.46(14) . . ?
C3 N2 C6 128.59(14) . . ?
N4 N3 Cu 117.14(10) . . ?
C7 N3 Cu 129.77(11) . . ?
C7 N3 N4 105.37(13) . . ?
N3 N4 C6 118.26(13) . . ?
C9 N4 N3 111.73(13) . . ?
C9 N4 C6 129.48(14) . . ?
N1 C1 C2 110.16(15) . . ?
N1 C1 C4 122.14(15) . . ?
C2 C1 C4 127.68(15) . . ?
C1 C2 H2 126.7 . . ?
C3 C2 C1 106.54(15) . . ?
C3 C2 H2 126.7 . . ?
N2 C3 C2 106.28(14) . . ?
N2 C3 C5 122.98(16) . . ?
C2 C3 C5 130.74(16) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.2 . . ?
N2 C6 H6B 109.2 . . ?
N4 C6 N2 111.99(13) . . ?
N4 C6 H6A 109.2 . . ?
N4 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N3 C7 C8 109.97(14) . . ?
N3 C7 C10 122.00(15) . . ?
C8 C7 C10 128.03(16) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 C7 106.90(15) . . ?
C9 C8 H8 126.5 . . ?
N4 C9 C8 106.03(14) . . ?
N4 C9 C11 123.77(16) . . ?
C8 C9 C11 130.16(16) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Cu C12 H12 104.6(14) . . ?
C13 C12 Cu 69.52(10) . . ?
C13 C12 H12 118.3(14) . . ?
C13 C12 B 122.27(17) . . ?
B C12 Cu 110.16(11) . . ?
B C12 H12 117.2(14) . . ?
Cu C13 H13A 105.1(14) . . ?
Cu C13 H13B 103.9(16) . . ?
C12 C13 Cu 71.17(10) . . ?
C12 C13 H13A 122.7(14) . . ?
C12 C13 H13B 123.0(16) . . ?
H13A C13 H13B 114(2) . . ?
F1 B C12 111.20(15) . . ?
F2 B F1 107.27(15) . . ?
F2 B C12 112.81(15) . . ?
F3 B F1 108.54(16) . . ?
F3 B F2 107.33(16) . . ?
F3 B C12 109.53(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_rad756_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2063573'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2021-02-18 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;
_audit_creation_date             2020-02-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H19 Ag B F3 N4'
_chemical_formula_sum            'C13 H19 Ag B F3 N4'
_chemical_formula_weight         407.00
_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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   11.3966(6)
_cell_length_b                   12.1819(7)
_cell_length_c                   12.0151(7)
_cell_angle_alpha                90
_cell_angle_beta                 114.8850(10)
_cell_angle_gamma                90
_cell_volume                     1513.21(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    99.98
_cell_measurement_theta_max      38.03
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   0.832
_shelx_estimated_absorpt_T_min   0.566
_exptl_absorpt_coefficient_mu    1.364
_exptl_absorpt_correction_T_max  0.3086
_exptl_absorpt_correction_T_min  0.2318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0747 before and 0.0513 after correction. The Ratio of minimum to maximum transmission is 0.7511. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30566
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.083
_diffrn_reflns_theta_min         2.507
_diffrn_ambient_temperature      99.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7070
_reflns_number_total             7962
_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.
;
_vrf_PLAT919_rad756_0m_a         
;
PROBLEM: Reflection # Likely Affected by the Beamstop ...          1 Check 
RESPONSE: this reflection is partially obstructed by hardware
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.706
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.0101(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         7962
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0243
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0263P)²+0.8515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0612
_refine_special_details          ?
_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
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ag Ag 0.42238(2) 0.37385(2) 0.23638(2) 0.01327(3) Uani 1 1 d . . . . .
F1 F 0.41404(8) 0.19227(6) 0.00845(8) 0.02206(14) Uani 1 1 d . . . . .
F2 F 0.30294(8) 0.34925(7) -0.07954(7) 0.02117(14) Uani 1 1 d . . . . .
F3 F 0.48535(8) 0.30281(7) -0.10361(7) 0.02279(15) Uani 1 1 d . . . . .
N1 N 0.43107(9) 0.34277(8) 0.42656(8) 0.01301(14) Uani 1 1 d . . . . .
N2 N 0.31959(9) 0.35597(8) 0.44245(8) 0.01274(14) Uani 1 1 d . . . . .
N3 N 0.22689(9) 0.44956(7) 0.18554(8) 0.01325(14) Uani 1 1 d . . . . .
N4 N 0.15871(9) 0.42851(8) 0.25367(8) 0.01317(14) Uani 1 1 d . . . . .
C1 C 0.52790(10) 0.35406(8) 0.53823(9) 0.01296(15) Uani 1 1 d . . . . .
C2 C 0.47784(11) 0.37359(9) 0.62567(10) 0.01446(16) Uani 1 1 d . . . . .
H2 H 0.526039 0.384067 0.711384 0.017 Uiso 1 1 calc R . . . .
C3 C 0.34469(11) 0.37445(8) 0.56184(10) 0.01363(16) Uani 1 1 d . . . . .
C4 C 0.66471(11) 0.34384(10) 0.55563(10) 0.01687(17) Uani 1 1 d . . . . .
H4A H 0.683508 0.266939 0.545482 0.025 Uiso 1 1 calc GR . . . .
H4B H 0.722431 0.368758 0.638231 0.025 Uiso 1 1 calc GR . . . .
H4C H 0.678261 0.389106 0.494624 0.025 Uiso 1 1 calc GR . . . .
C5 C 0.24137(12) 0.39380(11) 0.60494(11) 0.0197(2) Uani 1 1 d . . . . .
H5A H 0.202360 0.466084 0.576939 0.030 Uiso 1 1 calc GR . . . .
H5B H 0.279036 0.391102 0.694768 0.030 Uiso 1 1 calc GR . . . .
H5C H 0.174824 0.336922 0.571428 0.030 Uiso 1 1 calc GR . . . .
C6 C 0.19736(10) 0.33733(9) 0.33837(9) 0.01368(16) Uani 1 1 d . . . . .
H6A H 0.204183 0.270523 0.294550 0.016 Uiso 1 1 calc R . . . .
H6B H 0.129714 0.324131 0.368134 0.016 Uiso 1 1 calc R . . . .
C7 C 0.16873(10) 0.53625(8) 0.11560(9) 0.01330(15) Uani 1 1 d . . . . .
C8 C 0.06304(10) 0.56999(9) 0.13883(10) 0.01476(16) Uani 1 1 d . . . . .
H8 H 0.006090 0.629410 0.101248 0.018 Uiso 1 1 calc R . . . .
C9 C 0.05850(10) 0.49957(9) 0.22713(10) 0.01386(16) Uani 1 1 d . . . . .
C10 C 0.21672(11) 0.58069(9) 0.02627(10) 0.01621(17) Uani 1 1 d . . . . .
H10A H 0.299668 0.617895 0.071008 0.024 Uiso 1 1 calc GR . . . .
H10B H 0.153644 0.633058 -0.028711 0.024 Uiso 1 1 calc GR . . . .
H10C H 0.228268 0.520235 -0.022004 0.024 Uiso 1 1 calc GR . . . .
C11 C -0.03253(11) 0.49427(10) 0.28717(11) 0.01833(19) Uani 1 1 d . . . . .
H11A H -0.060718 0.418238 0.286977 0.027 Uiso 1 1 calc GR . . . .
H11B H -0.107969 0.540657 0.241998 0.027 Uiso 1 1 calc GR . . . .
H11C H 0.011372 0.520430 0.371943 0.027 Uiso 1 1 calc GR . . . .
C12 C 0.51849(11) 0.37180(9) 0.10191(10) 0.01596(17) Uani 1 1 d . . . . .
H12 H 0.5299(18) 0.4484(16) 0.0917(17) 0.020(4) Uiso 1 1 d . . . . .
C13 C 0.60099(11) 0.32654(11) 0.21103(11) 0.0194(2) Uani 1 1 d . . . . .
H13A H 0.6054(18) 0.2475(16) 0.2219(17) 0.020(4) Uiso 1 1 d . . . . .
H13B H 0.669(2) 0.3701(15) 0.271(2) 0.024(5) Uiso 1 1 d . . . . .
B B 0.42679(12) 0.30234(10) -0.01966(11) 0.01493(18) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag N1 2.2768(9) . ?
Ag N3 2.2454(9) . ?
Ag C12 2.3022(11) . ?
Ag C13 2.2562(11) . ?
F1 B 1.4051(15) . ?
F2 B 1.4078(14) . ?
F3 B 1.4247(14) . ?
N1 N2 1.3713(13) . ?
N1 C1 1.3382(14) . ?
N2 C3 1.3583(14) . ?
N2 C6 1.4456(14) . ?
N3 N4 1.3693(12) . ?
N3 C7 1.3386(13) . ?
N4 C6 1.4443(14) . ?
N4 C9 1.3597(13) . ?
C1 C2 1.4108(15) . ?
C1 C4 1.4886(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.3826(16) . ?
C3 C5 1.4910(16) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.4073(15) . ?
C7 C10 1.4960(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.3822(15) . ?
C9 C11 1.4935(15) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 0.957(19) . ?
C12 C13 1.3674(16) . ?
C12 B 1.6300(17) . ?
C13 H13A 0.970(19) . ?
C13 H13B 0.96(2) . ?

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
N1 Ag C12 150.45(4) . . ?
N3 Ag N1 87.74(3) . . ?
N3 Ag C12 121.61(4) . . ?
N3 Ag C13 156.41(4) . . ?
C13 Ag N1 115.61(4) . . ?
C13 Ag C12 34.89(4) . . ?
N2 N1 Ag 117.94(6) . . ?
C1 N1 Ag 131.18(7) . . ?
C1 N1 N2 105.65(8) . . ?
N1 N2 C6 118.24(8) . . ?
C3 N2 N1 111.76(9) . . ?
C3 N2 C6 129.62(9) . . ?
N4 N3 Ag 120.54(6) . . ?
C7 N3 Ag 131.86(7) . . ?
C7 N3 N4 105.51(8) . . ?
N3 N4 C6 118.92(8) . . ?
C9 N4 N3 111.87(9) . . ?
C9 N4 C6 129.19(9) . . ?
N1 C1 C2 110.04(9) . . ?
N1 C1 C4 120.35(9) . . ?
C2 C1 C4 129.60(10) . . ?
C1 C2 H2 126.8 . . ?
C3 C2 C1 106.35(9) . . ?
C3 C2 H2 126.8 . . ?
N2 C3 C2 106.19(9) . . ?
N2 C3 C5 123.15(10) . . ?
C2 C3 C5 130.64(10) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
N4 C6 N2 112.70(8) . . ?
N4 C6 H6A 109.1 . . ?
N4 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N3 C7 C8 110.18(9) . . ?
N3 C7 C10 120.13(9) . . ?
C8 C7 C10 129.67(10) . . ?
C7 C8 H8 126.8 . . ?
C9 C8 C7 106.42(9) . . ?
C9 C8 H8 126.8 . . ?
N4 C9 C8 106.02(9) . . ?
N4 C9 C11 123.01(10) . . ?
C8 C9 C11 130.97(10) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Ag C12 H12 102.1(11) . . ?
C13 C12 Ag 70.71(6) . . ?
C13 C12 H12 116.1(11) . . ?
C13 C12 B 124.95(11) . . ?
B C12 Ag 108.64(7) . . ?
B C12 H12 117.5(11) . . ?
Ag C13 H13A 103.5(11) . . ?
Ag C13 H13B 104.1(13) . . ?
C12 C13 Ag 74.39(7) . . ?
C12 C13 H13A 120.3(11) . . ?
C12 C13 H13B 120.4(12) . . ?
H13A C13 H13B 117.8(16) . . ?
F1 B F2 109.11(10) . . ?
F1 B F3 107.50(9) . . ?
F1 B C12 111.85(9) . . ?
F2 B F3 107.71(9) . . ?
F2 B C12 111.97(9) . . ?
F3 B C12 108.52(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag N1 N2 C3 -157.77(7) . . . . ?
Ag N1 N2 C6 28.66(11) . . . . ?
Ag N1 C1 C2 153.58(8) . . . . ?
Ag N1 C1 C4 -27.30(15) . . . . ?
Ag N3 N4 C6 -15.38(12) . . . . ?
Ag N3 N4 C9 165.93(7) . . . . ?
Ag N3 C7 C8 -163.37(7) . . . . ?
Ag N3 C7 C10 18.32(15) . . . . ?
Ag C12 B F1 -62.57(10) . . . . ?
Ag C12 B F2 60.25(10) . . . . ?
Ag C12 B F3 179.00(7) . . . . ?
N1 N2 C3 C2 0.23(12) . . . . ?
N1 N2 C3 C5 178.81(10) . . . . ?
N1 N2 C6 N4 -78.31(11) . . . . ?
N1 C1 C2 C3 -0.37(12) . . . . ?
N2 N1 C1 C2 0.50(12) . . . . ?
N2 N1 C1 C4 179.62(9) . . . . ?
N3 N4 C6 N2 69.59(12) . . . . ?
N3 N4 C9 C8 -0.52(12) . . . . ?
N3 N4 C9 C11 179.27(10) . . . . ?
N3 C7 C8 C9 0.01(12) . . . . ?
N4 N3 C7 C8 -0.31(11) . . . . ?
N4 N3 C7 C10 -178.62(9) . . . . ?
C1 N1 N2 C3 -0.46(12) . . . . ?
C1 N1 N2 C6 -174.02(9) . . . . ?
C1 C2 C3 N2 0.08(11) . . . . ?
C1 C2 C3 C5 -178.35(11) . . . . ?
C3 N2 C6 N4 109.46(12) . . . . ?
C4 C1 C2 C3 -179.39(11) . . . . ?
C6 N2 C3 C2 172.87(10) . . . . ?
C6 N2 C3 C5 -8.55(17) . . . . ?
C6 N4 C9 C8 -179.03(10) . . . . ?
C6 N4 C9 C11 0.75(17) . . . . ?
C7 N3 N4 C6 179.21(9) . . . . ?
C7 N3 N4 C9 0.52(12) . . . . ?
C7 C8 C9 N4 0.30(12) . . . . ?
C7 C8 C9 C11 -179.46(11) . . . . ?
C9 N4 C6 N2 -111.98(12) . . . . ?
C10 C7 C8 C9 178.11(10) . . . . ?
C13 C12 B F1 16.50(16) . . . . ?
C13 C12 B F2 139.32(11) . . . . ?
C13 C12 B F3 -101.92(13) . . . . ?
B C12 C13 Ag -99.70(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_rad652_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2063574'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2021-02-18 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;
_audit_creation_date             2018-08-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H44 B Cu F3 N3, 2(C H2 Cl2)'
_chemical_formula_sum            'C33 H48 B Cl4 Cu F3 N3'
_chemical_formula_weight         759.89
_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'
B B 0.0013 0.0007 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.7461(4)
_cell_length_b                   22.3203(8)
_cell_length_c                   16.4600(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.1390(10)
_cell_angle_gamma                90
_cell_volume                     3792.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9721
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.99
_cell_measurement_theta_min      3.16
_shelx_estimated_absorpt_T_max   0.820
_shelx_estimated_absorpt_T_min   0.675
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  0.3435
_exptl_absorpt_correction_T_min  0.2854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0605 before and 0.0469 after correction. The Ratio of minimum to maximum transmission is 0.8309. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       parallelpipeds
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.475
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            61121
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.142
_diffrn_reflns_theta_min         2.793
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  
'Bruker D8 Quest with a Photon 100 CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12882
_reflns_number_total             14453
_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.
;
_vrf_PLAT910_rad652_0m_a         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: These refections were partially obstructed by hardware
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.066
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         14453
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0558P)²+2.2781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1082
_refine_special_details          ?
_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
2. Restrained distances
 Cl4-C31 \\sim Cl4A-C31A \\sim Cl3-C31 \\sim Cl3A-C31A
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(Cl4) \\sim Ueq, Uanis(Cl4A) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(Cl3A)
\\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.008
4. Others
 Fixed Sof: Cl3(0.5) Cl4(0.5) C31(0.5) H31A(0.5) H31B(0.5) Cl3A(0.5) Cl4A(0.5)
 C31A(0.5) H31C(0.5) H31D(0.5)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C30(H30A,H30B), C31(H31A,H31B), C31A(H31C,H31D)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20)
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cu Cu 0.62542(2) 0.44773(2) 0.28089(2) 0.01445(4) Uani 1 1 d . . . . .
F1 F 0.76500(12) 0.62737(4) 0.25746(8) 0.0444(3) Uani 1 1 d . . . . .
F2 F 0.86988(10) 0.53833(5) 0.26257(7) 0.0379(2) Uani 1 1 d . . . . .
F3 F 0.68511(11) 0.55612(5) 0.15939(6) 0.0436(3) Uani 1 1 d . . . . .
N1 N 0.70395(9) 0.33587(4) 0.38197(6) 0.01564(16) Uani 1 1 d . . . . .
N2 N 0.61627(9) 0.31699(4) 0.24971(6) 0.01540(15) Uani 1 1 d . . . . .
N3 N 0.49421(11) 0.46351(5) 0.17249(7) 0.0241(2) Uani 1 1 d . . . . .
C1 C 0.65026(10) 0.36137(5) 0.30652(6) 0.01320(16) Uani 1 1 d . . . . .
C2 C 0.69670(14) 0.26974(5) 0.37963(8) 0.0227(2) Uani 1 1 d . . . . .
H2A H 0.630903 0.254794 0.406470 0.027 Uiso 1 1 calc R . . . .
H2B H 0.781604 0.251477 0.408037 0.027 Uiso 1 1 calc R . . . .
C3 C 0.65718(13) 0.25700(5) 0.28463(8) 0.0215(2) Uani 1 1 d . . . . .
H3A H 0.731094 0.241820 0.265713 0.026 Uiso 1 1 calc R . . . .
H3B H 0.584978 0.227881 0.268771 0.026 Uiso 1 1 calc R . . . .
C4 C 0.73365(11) 0.36720(5) 0.46091(7) 0.01668(18) Uani 1 1 d . . . . .
C5 C 0.86373(12) 0.37811(6) 0.50332(7) 0.0214(2) Uani 1 1 d . . . . .
C6 C 0.89081(15) 0.41012(7) 0.57940(8) 0.0294(3) Uani 1 1 d . . . . .
H6 H 0.978083 0.419042 0.608984 0.035 Uiso 1 1 calc R . . . .
C7 C 0.79154(18) 0.42888(7) 0.61188(8) 0.0326(3) Uani 1 1 d . . . . .
H7 H 0.811259 0.451076 0.663130 0.039 Uiso 1 1 calc R . . . .
C8 C 0.66379(16) 0.41561(6) 0.57041(8) 0.0284(3) Uani 1 1 d . . . . .
H8 H 0.597077 0.427810 0.594459 0.034 Uiso 1 1 calc R . . . .
C9 C 0.63157(12) 0.38451(5) 0.49368(7) 0.0202(2) Uani 1 1 d . . . . .
C10 C 0.97214(12) 0.35603(7) 0.46840(9) 0.0268(2) Uani 1 1 d . . . . .
H10 H 0.933156 0.327757 0.421037 0.032 Uiso 1 1 calc R . . . .
C11 C 1.0350(2) 0.40710(11) 0.43210(16) 0.0552(6) Uani 1 1 d . . . . .
H11A H 0.970804 0.425068 0.383965 0.083 Uiso 1 1 calc GR . . . .
H11B H 1.107481 0.391391 0.413274 0.083 Uiso 1 1 calc GR . . . .
H11C H 1.066897 0.437570 0.475793 0.083 Uiso 1 1 calc GR . . . .
C12 C 1.07379(15) 0.32140(8) 0.53487(11) 0.0353(3) Uani 1 1 d . . . . .
H12A H 1.116739 0.348454 0.581049 0.053 Uiso 1 1 calc GR . . . .
H12B H 1.138141 0.304696 0.509092 0.053 Uiso 1 1 calc GR . . . .
H12C H 1.031830 0.288788 0.557198 0.053 Uiso 1 1 calc GR . . . .
C13 C 0.49132(13) 0.37065(6) 0.44846(9) 0.0241(2) Uani 1 1 d . . . . .
H13 H 0.490115 0.345384 0.398074 0.029 Uiso 1 1 calc R . . . .
C14 C 0.41400(15) 0.42769(7) 0.41660(10) 0.0315(3) Uani 1 1 d . . . . .
H14A H 0.415046 0.453736 0.464715 0.047 Uiso 1 1 calc GR . . . .
H14B H 0.324349 0.417042 0.387086 0.047 Uiso 1 1 calc GR . . . .
H14C H 0.453106 0.448795 0.377610 0.047 Uiso 1 1 calc GR . . . .
C15 C 0.42636(17) 0.33484(9) 0.50472(14) 0.0443(4) Uani 1 1 d . . . . .
H15A H 0.479815 0.299926 0.527836 0.066 Uiso 1 1 calc GR . . . .
H15B H 0.340668 0.321410 0.471133 0.066 Uiso 1 1 calc GR . . . .
H15C H 0.417001 0.360247 0.551225 0.066 Uiso 1 1 calc GR . . . .
C16 C 0.56357(10) 0.32612(5) 0.16073(6) 0.01482(17) Uani 1 1 d . . . . .
C17 C 0.64793(11) 0.33893(5) 0.11177(7) 0.01586(17) Uani 1 1 d . . . . .
C18 C 0.59314(12) 0.34902(6) 0.02542(7) 0.0205(2) Uani 1 1 d . . . . .
H18 H 0.647880 0.357440 -0.009619 0.025 Uiso 1 1 calc R . . . .
C19 C 0.45978(13) 0.34691(6) -0.00999(7) 0.0232(2) Uani 1 1 d . . . . .
H19 H 0.423913 0.355077 -0.068488 0.028 Uiso 1 1 calc R . . . .
C20 C 0.37903(12) 0.33291(6) 0.03985(8) 0.0221(2) Uani 1 1 d . . . . .
H20 H 0.288067 0.331185 0.014897 0.027 Uiso 1 1 calc R . . . .
C21 C 0.42911(11) 0.32131(5) 0.12618(7) 0.01769(18) Uani 1 1 d . . . . .
C22 C 0.79376(11) 0.34115(5) 0.14961(8) 0.01875(19) Uani 1 1 d . . . . .
H22 H 0.812708 0.332592 0.211493 0.022 Uiso 1 1 calc R . . . .
C23 C 0.84935(14) 0.40281(7) 0.13964(12) 0.0336(3) Uani 1 1 d . . . . .
H23A H 0.840735 0.410381 0.079684 0.050 Uiso 1 1 calc GR . . . .
H23B H 0.941101 0.404049 0.171500 0.050 Uiso 1 1 calc GR . . . .
H23C H 0.801887 0.433566 0.161351 0.050 Uiso 1 1 calc GR . . . .
C24 C 0.85919(13) 0.29250(6) 0.11043(9) 0.0262(2) Uani 1 1 d . . . . .
H24A H 0.826707 0.253086 0.121076 0.039 Uiso 1 1 calc GR . . . .
H24B H 0.953129 0.294142 0.135805 0.039 Uiso 1 1 calc GR . . . .
H24C H 0.839646 0.299108 0.049314 0.039 Uiso 1 1 calc GR . . . .
C25 C 0.33927(12) 0.30456(6) 0.17923(8) 0.0234(2) Uani 1 1 d . . . . .
H25 H 0.393945 0.294296 0.237333 0.028 Uiso 1 1 calc R . . . .
C26 C 0.25055(17) 0.35635(8) 0.18700(12) 0.0369(3) Uani 1 1 d . . . . .
H26A H 0.303164 0.390908 0.212660 0.055 Uiso 1 1 calc GR . . . .
H26B H 0.195574 0.344091 0.222627 0.055 Uiso 1 1 calc GR . . . .
H26C H 0.195954 0.367290 0.130701 0.055 Uiso 1 1 calc GR . . . .
C27 C 0.2582(2) 0.24942(9) 0.14298(14) 0.0473(5) Uani 1 1 d . . . . .
H27A H 0.201692 0.258799 0.086614 0.071 Uiso 1 1 calc GR . . . .
H27B H 0.205276 0.237912 0.180246 0.071 Uiso 1 1 calc GR . . . .
H27C H 0.315859 0.216222 0.138847 0.071 Uiso 1 1 calc GR . . . .
C28 C 0.66801(13) 0.53886(5) 0.30830(8) 0.0207(2) Uani 1 1 d . . . . .
C29 C 0.72530(15) 0.50499(6) 0.37792(8) 0.0258(2) Uani 1 1 d . . . . .
C32 C 0.42481(13) 0.47621(6) 0.10893(8) 0.0235(2) Uani 1 1 d . . . . .
C33 C 0.33660(17) 0.49318(8) 0.02805(9) 0.0365(3) Uani 1 1 d . . . . .
H33A H 0.353080 0.468194 -0.016814 0.055 Uiso 1 1 calc GR . . . .
H33B H 0.350231 0.535392 0.016525 0.055 Uiso 1 1 calc GR . . . .
H33C H 0.247024 0.487411 0.029894 0.055 Uiso 1 1 calc GR . . . .
B B 0.74675(15) 0.56515(6) 0.24538(9) 0.0227(2) Uani 1 1 d . . . . .
Cl1 Cl 0.44264(5) 0.74498(2) 0.17584(3) 0.04310(10) Uani 1 1 d . . . . .
Cl2 Cl 0.34910(4) 0.62354(2) 0.19433(3) 0.03929(9) Uani 1 1 d . . . . .
C30 C 0.47277(16) 0.67682(7) 0.23211(11) 0.0341(3) Uani 1 1 d . . . . .
H30A H 0.555947 0.660027 0.227769 0.041 Uiso 1 1 calc R . . . .
H30B H 0.481438 0.684747 0.292613 0.041 Uiso 1 1 calc R . . . .
Cl3 Cl 0.9966(3) 0.62627(19) 0.0553(2) 0.0967(13) Uani 0.5 1 d D U P A 1
Cl4 Cl 1.0997(2) 0.52016(13) 0.14785(12) 0.0549(4) Uani 0.5 1 d D U P A 1
C31 C 0.9973(10) 0.5816(3) 0.1422(4) 0.063(2) Uani 0.5 1 d D . P A 1
H31A H 0.908235 0.567408 0.137452 0.076 Uiso 0.5 1 calc R . P A 1
H31B H 1.026767 0.605577 0.194696 0.076 Uiso 0.5 1 calc R . P A 1
Cl3A Cl 1.0074(3) 0.65055(16) 0.0662(2) 0.0857(11) Uani 0.5 1 d D U P B 2
Cl4A Cl 1.0590(3) 0.52737(17) 0.1200(2) 0.1052(12) Uani 0.5 1 d D U P B 2
C31A C 1.0069(12) 0.5977(2) 0.1442(6) 0.059(2) Uani 0.5 1 d D . P B 2
H31C H 0.918142 0.594084 0.150388 0.070 Uiso 0.5 1 calc R . P B 2
H31D H 1.064439 0.611512 0.198985 0.070 Uiso 0.5 1 calc R . P B 2
H28 H 0.582(2) 0.5569(10) 0.3051(14) 0.036(6) Uiso 1 1 d . . . . .
H29A H 0.819(2) 0.4943(10) 0.3918(14) 0.038(6) Uiso 1 1 d . . . . .
H29B H 0.686(2) 0.4966(10) 0.4270(14) 0.038(6) 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
Cu N3 1.9741(11) . ?
Cu C1 1.9756(10) . ?
Cu C28 2.1061(12) . ?
Cu C29 2.0936(13) . ?
F1 B 1.4090(17) . ?
F2 B 1.4075(18) . ?
F3 B 1.4005(17) . ?
N1 C1 1.3419(13) . ?
N1 C2 1.4780(15) . ?
N1 C4 1.4314(14) . ?
N2 C1 1.3412(13) . ?
N2 C3 1.4752(15) . ?
N2 C16 1.4303(14) . ?
N3 C32 1.1389(17) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5288(17) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.3993(16) . ?
C4 C9 1.4044(16) . ?
C5 C6 1.4002(18) . ?
C5 C10 1.5175(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.3978(18) . ?
C9 C13 1.5157(19) . ?
C10 H10 1.0000 . ?
C10 C11 1.528(3) . ?
C10 C12 1.524(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.5310(19) . ?
C13 C15 1.531(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.3998(15) . ?
C16 C21 1.4021(15) . ?
C17 C18 1.3972(16) . ?
C17 C22 1.5178(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.3898(18) . ?
C19 H19 0.9500 . ?
C19 C20 1.3855(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.3967(17) . ?
C21 C25 1.5176(17) . ?
C22 H22 1.0000 . ?
C22 C23 1.5273(19) . ?
C22 C24 1.5302(17) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.526(2) . ?
C25 C27 1.530(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.3682(18) . ?
C28 B 1.6187(19) . ?
C28 H28 0.99(2) . ?
C29 H29A 1.00(2) . ?
C29 H29B 1.03(2) . ?
C32 C33 1.4537(19) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
Cl1 C30 1.7636(17) . ?
Cl2 C30 1.7628(17) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
Cl3 C31 1.743(3) . ?
Cl4 C31 1.745(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
Cl3A C31A 1.746(3) . ?
Cl4A C31A 1.749(4) . ?
C31A H31C 0.9900 . ?
C31A H31D 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
N3 Cu C1 112.78(4) . . ?
N3 Cu C28 94.56(5) . . ?
N3 Cu C29 131.81(5) . . ?
C1 Cu C28 152.66(5) . . ?
C1 Cu C29 114.99(5) . . ?
C29 Cu C28 38.03(5) . . ?
C1 N1 C2 113.17(9) . . ?
C1 N1 C4 124.27(9) . . ?
C4 N1 C2 120.55(9) . . ?
C1 N2 C3 113.87(9) . . ?
C1 N2 C16 124.21(9) . . ?
C16 N2 C3 121.24(9) . . ?
C32 N3 Cu 174.50(12) . . ?
N1 C1 Cu 127.53(8) . . ?
N2 C1 Cu 125.26(8) . . ?
N2 C1 N1 107.21(9) . . ?
N1 C2 H2A 111.3 . . ?
N1 C2 H2B 111.3 . . ?
N1 C2 C3 102.12(9) . . ?
H2A C2 H2B 109.2 . . ?
C3 C2 H2A 111.3 . . ?
C3 C2 H2B 111.3 . . ?
N2 C3 C2 101.40(9) . . ?
N2 C3 H3A 111.5 . . ?
N2 C3 H3B 111.5 . . ?
C2 C3 H3A 111.5 . . ?
C2 C3 H3B 111.5 . . ?
H3A C3 H3B 109.3 . . ?
C5 C4 N1 118.53(10) . . ?
C5 C4 C9 122.63(11) . . ?
C9 C4 N1 118.83(10) . . ?
C4 C5 C6 117.73(12) . . ?
C4 C5 C10 121.34(11) . . ?
C6 C5 C10 120.92(12) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.59(13) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.65(12) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 120.95(13) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C13 122.11(11) . . ?
C8 C9 C4 117.38(12) . . ?
C8 C9 C13 120.51(12) . . ?
C5 C10 H10 107.5 . . ?
C5 C10 C11 112.03(14) . . ?
C5 C10 C12 111.41(12) . . ?
C11 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
C12 C10 C11 110.64(13) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 107.7 . . ?
C9 C13 C14 111.68(12) . . ?
C9 C13 C15 111.58(12) . . ?
C14 C13 H13 107.7 . . ?
C15 C13 H13 107.7 . . ?
C15 C13 C14 110.25(12) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 118.89(10) . . ?
C17 C16 C21 122.78(10) . . ?
C21 C16 N2 118.33(10) . . ?
C16 C17 C22 122.03(10) . . ?
C18 C17 C16 117.48(10) . . ?
C18 C17 C22 120.49(10) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.00(11) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.12(11) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.11(11) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C25 122.29(10) . . ?
C20 C21 C16 117.43(11) . . ?
C20 C21 C25 120.28(11) . . ?
C17 C22 H22 107.8 . . ?
C17 C22 C23 112.04(10) . . ?
C17 C22 C24 110.30(10) . . ?
C23 C22 H22 107.8 . . ?
C23 C22 C24 110.79(11) . . ?
C24 C22 H22 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.9 . . ?
C21 C25 C26 111.95(12) . . ?
C21 C25 C27 110.97(11) . . ?
C26 C25 H25 107.9 . . ?
C26 C25 C27 109.94(13) . . ?
C27 C25 H25 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Cu C28 H28 103.7(13) . . ?
C29 C28 Cu 70.49(7) . . ?
C29 C28 B 122.87(12) . . ?
C29 C28 H28 117.6(13) . . ?
B C28 Cu 109.52(8) . . ?
B C28 H28 117.5(13) . . ?
Cu C29 H29A 107.5(13) . . ?
Cu C29 H29B 104.7(12) . . ?
C28 C29 Cu 71.48(7) . . ?
C28 C29 H29A 121.0(13) . . ?
C28 C29 H29B 124.8(12) . . ?
H29A C29 H29B 112.7(18) . . ?
N3 C32 C33 179.30(16) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
F1 B C28 110.12(11) . . ?
F2 B F1 107.73(12) . . ?
F2 B C28 110.28(11) . . ?
F3 B F1 107.02(12) . . ?
F3 B F2 107.23(12) . . ?
F3 B C28 114.20(11) . . ?
Cl1 C30 H30A 109.0 . . ?
Cl1 C30 H30B 109.0 . . ?
Cl2 C30 Cl1 112.73(9) . . ?
Cl2 C30 H30A 109.0 . . ?
Cl2 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
Cl3 C31 Cl4 110.6(3) . . ?
Cl3 C31 H31A 109.5 . . ?
Cl3 C31 H31B 109.5 . . ?
Cl4 C31 H31A 109.5 . . ?
Cl4 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
Cl3A C31A Cl4A 111.8(4) . . ?
Cl3A C31A H31C 109.3 . . ?
Cl3A C31A H31D 109.3 . . ?
Cl4A C31A H31C 109.3 . . ?
Cl4A C31A H31D 109.3 . . ?
H31C C31A H31D 107.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

#===END
