# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_1H
_database_code_depnum_ccdc_archive 'CCDC 1584330'
_audit_update_record             
;
2017-11-07 deposited with the CCDC.
2017-12-08 downloaded from the CCDC.
;
_audit_creation_date             2017-10-30
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H33 Cl1 Cu1 N7'
_chemical_formula_sum            'C36 H33 Cl Cu N7'
_chemical_formula_weight         662.68
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   13.2938(3)
_cell_length_b                   13.2938(3)
_cell_length_c                   31.3861(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4803.6(2)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    6480
_cell_measurement_temperature    85
_cell_measurement_theta_max      68.9240
_cell_measurement_theta_min      4.0650
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.855
_exptl_absorpt_coefficient_mu    2.021
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.679
_oxdiff_exptl_absorpt_empirical_full_max 1.523
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            23497
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.385
_diffrn_reflns_theta_min         4.090
_diffrn_ambient_temperature      85
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1720
_reflns_number_total             1987
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.745
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1987
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      1.063
_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)+(0.0792P)²+13.7618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1667
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12)
;
_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
Cu1 Cu 0.333333 0.666667 0.51121(3) 0.0689(4) Uani 1 3 d S T P . .
Cl1 Cl 0.333333 0.666667 0.43666(4) 0.0484(3) Uani 1 3 d S T P . .
N1 N 0.333333 0.666667 0.58296(13) 0.0446(9) Uani 1 3 d S T P . .
N2 N 0.3641(2) 0.5162(2) 0.53156(8) 0.0518(6) Uani 1 1 d . . . . .
N3 N 0.3193(3) 0.4217(3) 0.46737(9) 0.0564(7) Uani 1 1 d . . . . .
H3 H 0.336(4) 0.492(4) 0.4571(13) 0.073(12) Uiso 1 1 d . . . . .
C1 C 0.4165(3) 0.6321(3) 0.59606(10) 0.0566(8) Uani 1 1 d . . . . .
H1A H 0.408991 0.616666 0.626449 0.068 Uiso 1 1 calc R . . . .
H1B H 0.494608 0.695180 0.590602 0.068 Uiso 1 1 calc R . . . .
C2 C 0.3975(3) 0.5253(3) 0.57258(10) 0.0514(7) Uani 1 1 d . . . . .
C3 C 0.4155(3) 0.4437(3) 0.59253(12) 0.0627(9) Uani 1 1 d . . . . .
H3A H 0.432695 0.449618 0.621453 0.075 Uiso 1 1 calc R . . . .
C4 C 0.4075(3) 0.3530(3) 0.56876(12) 0.0646(9) Uani 1 1 d . . . . .
H4 H 0.421534 0.297966 0.581421 0.078 Uiso 1 1 calc R . . . .
C5 C 0.3789(3) 0.3438(3) 0.52666(11) 0.0566(8) Uani 1 1 d . . . . .
H5 H 0.376833 0.284825 0.510048 0.068 Uiso 1 1 calc R . . . .
C6 C 0.3527(3) 0.4247(3) 0.50887(10) 0.0492(7) Uani 1 1 d . . . . .
C7 C 0.2817(3) 0.3326(3) 0.43721(11) 0.0567(8) Uani 1 1 d . . . . .
C8 C 0.2299(3) 0.2159(3) 0.44720(15) 0.0734(10) Uani 1 1 d . . . . .
H8 H 0.220271 0.192569 0.475557 0.088 Uiso 1 1 calc R . . . .
C9 C 0.1919(4) 0.1329(4) 0.4147(2) 0.0988(17) Uani 1 1 d . . . . .
H9 H 0.159714 0.054740 0.421549 0.119 Uiso 1 1 calc R . . . .
C10 C 0.2018(5) 0.1664(6) 0.3726(2) 0.1050(18) Uani 1 1 d . . . . .
H10 H 0.175867 0.110968 0.351019 0.126 Uiso 1 1 calc R . . . .
C11 C 0.2499(4) 0.2810(5) 0.36283(15) 0.0898(14) Uani 1 1 d . . . . .
H11 H 0.255433 0.303596 0.334498 0.108 Uiso 1 1 calc R . . . .
C12 C 0.2907(3) 0.3641(4) 0.39456(12) 0.0688(10) Uani 1 1 d . . . . .
H12 H 0.324592 0.442204 0.387285 0.083 Uiso 1 1 calc R . . . .


_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 2.3398(14) . ?
Cu1 N1 2.252(4) . ?
Cu1 N2 2.323(2) 2_665 ?
Cu1 N2 2.323(2) . ?
Cu1 N2 2.323(2) 3_565 ?
N1 C1 1.453(3) 2_665 ?
N1 C1 1.453(3) 3_565 ?
N1 C1 1.453(3) . ?
N2 C2 1.347(4) . ?
N2 C6 1.351(4) . ?
N3 H3 0.90(4) . ?
N3 C6 1.370(4) . ?
N3 C7 1.399(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.505(5) . ?
C2 C3 1.373(5) . ?
C3 H3A 0.9300 . ?
C3 C4 1.376(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.363(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.402(4) . ?
C7 C8 1.383(5) . ?
C7 C12 1.390(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.398(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.360(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(6) . ?
C12 H12 0.9300 . ?

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 Cu1 Cl1 180.0 . . ?
N1 Cu1 N2 74.03(7) . . ?
N1 Cu1 N2 74.03(7) . 3_565 ?
N1 Cu1 N2 74.03(7) . 2_665 ?
N2 Cu1 Cl1 105.97(7) 3_565 . ?
N2 Cu1 Cl1 105.97(7) 2_665 . ?
N2 Cu1 Cl1 105.97(7) . . ?
N2 Cu1 N2 112.74(6) 3_565 . ?
N2 Cu1 N2 112.74(6) 2_665 . ?
N2 Cu1 N2 112.74(6) 3_565 2_665 ?
C1 N1 Cu1 106.4(2) 2_665 . ?
C1 N1 Cu1 106.4(2) . . ?
C1 N1 Cu1 106.4(2) 3_565 . ?
C1 N1 C1 112.32(18) 2_665 3_565 ?
C1 N1 C1 112.32(18) 2_665 . ?
C1 N1 C1 112.32(18) 3_565 . ?
C2 N2 Cu1 112.2(2) . . ?
C2 N2 C6 117.9(3) . . ?
C6 N2 Cu1 129.9(2) . . ?
C6 N3 H3 114(3) . . ?
C6 N3 C7 129.9(3) . . ?
C7 N3 H3 115(3) . . ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
N1 C1 C2 111.4(3) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
N2 C2 C1 116.4(3) . . ?
N2 C2 C3 123.0(3) . . ?
C3 C2 C1 120.6(3) . . ?
C2 C3 H3A 120.7 . . ?
C2 C3 C4 118.5(3) . . ?
C4 C3 H3A 120.7 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.8(3) . . ?
C6 C5 H5 120.6 . . ?
N2 C6 N3 114.6(3) . . ?
N2 C6 C5 121.4(3) . . ?
N3 C6 C5 123.9(3) . . ?
C8 C7 N3 124.3(4) . . ?
C8 C7 C12 118.4(3) . . ?
C12 C7 N3 117.1(3) . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.1(5) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(5) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(4) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.7(5) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.9(4) . . ?
C11 C12 H12 119.6 . . ?

_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_2H
_database_code_depnum_ccdc_archive 'CCDC 1584331'
_audit_update_record             
;
2017-11-07 deposited with the CCDC.
2017-12-08 downloaded from the CCDC.
;
_audit_creation_date             2017-10-30
_audit_creation_method           
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H33 Cu N7 O, 2(C H2 Cl2), B C24 F20'
_chemical_formula_sum            'C62 H37 B Cl4 Cu F20 N7 O'
_chemical_formula_weight         1492.13
_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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.7619(9)
_cell_length_b                   14.9539(9)
_cell_length_c                   16.6243(7)
_cell_angle_alpha                106.175(5)
_cell_angle_beta                 102.188(5)
_cell_angle_gamma                107.466(6)
_cell_volume                     2967.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10451
_cell_measurement_temperature    85
_cell_measurement_theta_max      67.2050
_cell_measurement_theta_min      2.9050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.204
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.394
_oxdiff_exptl_absorpt_empirical_full_max 2.729
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1048
_diffrn_reflns_av_unetI/netI     0.0724
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43076
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.832
_diffrn_reflns_theta_min         2.923
_diffrn_ambient_temperature      85
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7688
_reflns_number_total             10724
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.892
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         10724
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0885
_refine_ls_restrained_S_all      1.116
_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)+(0.1727P)²+1.2716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2417
_refine_ls_wR_factor_ref         0.2918
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 N5-H5 \\sim N6-H6 \\sim N7-H7
 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B), C13(H13A,H13B), C61(H61A,H61B), C62(H62A,H62B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5A), C9(H9), C10(H10), C11(H11), C15(H15), C16(H16),
 C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Cu1 Cu 0.37259(6) 0.85949(6) 0.37837(5) 0.0425(3) Uani 1 1 d . . . . .
O1 O 0.4537(3) 0.9554(3) 0.4945(2) 0.0443(8) Uani 1 1 d . . . . .
N1 N 0.2733(3) 0.7492(3) 0.2650(3) 0.0430(10) Uani 1 1 d . . . . .
N2 N 0.2871(4) 0.7532(3) 0.4297(3) 0.0453(10) Uani 1 1 d . . . . .
N3 N 0.2915(3) 0.9395(3) 0.3165(3) 0.0408(9) Uani 1 1 d . . . . .
N4 N 0.4911(3) 0.8323(3) 0.3149(3) 0.0405(9) Uani 1 1 d . . . . .
N5 N 0.3272(4) 0.8577(4) 0.5740(3) 0.0449(10) Uani 1 1 d D . . . .
H5 H 0.375(4) 0.897(4) 0.565(5) 0.059(19) Uiso 1 1 d D . . . .
N6 N 0.4141(3) 1.1038(3) 0.3910(3) 0.0395(9) Uani 1 1 d D . . . .
H6 H 0.450(4) 1.087(4) 0.424(3) 0.033(13) Uiso 1 1 d D . . . .
N7 N 0.6476(4) 0.9150(3) 0.4347(3) 0.0447(10) Uani 1 1 d D . . . .
H7 H 0.615(5) 0.941(5) 0.462(4) 0.059(19) Uiso 1 1 d D . . . .
C1 C 0.2577(5) 0.6535(4) 0.2796(4) 0.0482(12) Uani 1 1 d . . . . .
H1A H 0.196533 0.599629 0.232034 0.058 Uiso 1 1 calc R . . . .
H1B H 0.320857 0.637524 0.278642 0.058 Uiso 1 1 calc R . . . .
C2 C 0.2394(5) 0.6598(4) 0.3651(4) 0.0482(12) Uani 1 1 d . . . . .
C3 C 0.1826(5) 0.5762(5) 0.3795(4) 0.0564(14) Uani 1 1 d . . . . .
H3 H 0.149061 0.513604 0.333684 0.068 Uiso 1 1 calc R . . . .
C4 C 0.1764(5) 0.5873(4) 0.4648(4) 0.0586(15) Uani 1 1 d . . . . .
H4 H 0.140214 0.531327 0.476340 0.070 Uiso 1 1 calc R . . . .
C5 C 0.2234(5) 0.6803(4) 0.5308(4) 0.0531(14) Uani 1 1 d . . . . .
H5A H 0.218920 0.688109 0.587222 0.064 Uiso 1 1 calc R . . . .
C6 C 0.2794(4) 0.7654(4) 0.5122(4) 0.0470(12) Uani 1 1 d . . . . .
C7 C 0.1715(4) 0.7646(4) 0.2441(4) 0.0459(12) Uani 1 1 d . . . . .
H7A H 0.132981 0.748904 0.284167 0.055 Uiso 1 1 calc R . . . .
H7B H 0.126455 0.720554 0.184133 0.055 Uiso 1 1 calc R . . . .
C8 C 0.1970(4) 0.8732(4) 0.2537(4) 0.0438(11) Uani 1 1 d . . . . .
C9 C 0.1290(4) 0.8997(4) 0.2012(4) 0.0454(12) Uani 1 1 d . . . . .
H9 H 0.066781 0.851442 0.156685 0.055 Uiso 1 1 calc R . . . .
C10 C 0.1568(4) 1.0029(4) 0.2172(4) 0.0468(12) Uani 1 1 d . . . . .
H10 H 0.111086 1.024216 0.184566 0.056 Uiso 1 1 calc R . . . .
C11 C 0.2507(4) 1.0720(4) 0.2804(4) 0.0440(11) Uani 1 1 d . . . . .
H11 H 0.269237 1.140335 0.290690 0.053 Uiso 1 1 calc R . . . .
C12 C 0.3197(4) 1.0392(4) 0.3300(3) 0.0414(11) Uani 1 1 d . . . . .
C13 C 0.3227(4) 0.7537(4) 0.1936(4) 0.0455(12) Uani 1 1 d . . . . .
H13A H 0.313738 0.806770 0.173773 0.055 Uiso 1 1 calc R . . . .
H13B H 0.286536 0.690304 0.143524 0.055 Uiso 1 1 calc R . . . .
C14 C 0.4406(5) 0.7738(4) 0.2273(4) 0.0476(12) Uani 1 1 d . . . . .
C15 C 0.4918(5) 0.7392(4) 0.1715(4) 0.0511(13) Uani 1 1 d . . . . .
H15 H 0.454156 0.697784 0.112599 0.061 Uiso 1 1 calc R . . . .
C16 C 0.6028(5) 0.7681(4) 0.2058(4) 0.0519(14) Uani 1 1 d . . . . .
H16 H 0.640693 0.748212 0.168839 0.062 Uiso 1 1 calc R . . . .
C17 C 0.6560(5) 0.8250(4) 0.2927(4) 0.0478(12) Uani 1 1 d . . . . .
H17 H 0.729801 0.843422 0.315970 0.057 Uiso 1 1 calc R . . . .
C18 C 0.5972(4) 0.8555(4) 0.3467(4) 0.0440(12) Uani 1 1 d . . . . .
C19 C 0.3149(4) 0.8949(4) 0.6581(4) 0.0421(11) Uani 1 1 d . . . . .
C20 C 0.2138(5) 0.8768(4) 0.6685(4) 0.0516(13) Uani 1 1 d . . . . .
H20 H 0.152059 0.833911 0.620942 0.062 Uiso 1 1 calc R . . . .
C21 C 0.2057(5) 0.9232(5) 0.7507(4) 0.0567(15) Uani 1 1 d . . . . .
H21 H 0.138266 0.910609 0.757854 0.068 Uiso 1 1 calc R . . . .
C22 C 0.2965(5) 0.9875(4) 0.8213(4) 0.0530(14) Uani 1 1 d . . . . .
H22 H 0.289978 1.019923 0.875236 0.064 Uiso 1 1 calc R . . . .
C23 C 0.3988(5) 1.0043(5) 0.8124(4) 0.0527(13) Uani 1 1 d . . . . .
H23 H 0.460387 1.046475 0.860314 0.063 Uiso 1 1 calc R . . . .
C24 C 0.4067(4) 0.9571(4) 0.7312(4) 0.0461(12) Uani 1 1 d . . . . .
H24 H 0.474387 0.966798 0.725114 0.055 Uiso 1 1 calc R . . . .
C25 C 0.4617(4) 1.2098(4) 0.4094(3) 0.0401(11) Uani 1 1 d . . . . .
C26 C 0.4825(4) 1.2438(4) 0.3424(4) 0.0459(12) Uani 1 1 d . . . . .
H26 H 0.465056 1.197760 0.285607 0.055 Uiso 1 1 calc R . . . .
C27 C 0.5289(5) 1.3458(4) 0.3604(4) 0.0482(12) Uani 1 1 d . . . . .
H27 H 0.541930 1.368308 0.315425 0.058 Uiso 1 1 calc R . . . .
C28 C 0.5563(5) 1.4150(4) 0.4450(4) 0.0501(13) Uani 1 1 d . . . . .
H28 H 0.586397 1.483681 0.456595 0.060 Uiso 1 1 calc R . . . .
C29 C 0.5384(4) 1.3808(4) 0.5127(4) 0.0516(13) Uani 1 1 d . . . . .
H29 H 0.558921 1.426650 0.570051 0.062 Uiso 1 1 calc R . . . .
C30 C 0.4898(4) 1.2779(4) 0.4941(4) 0.0426(11) Uani 1 1 d . . . . .
H30 H 0.476336 1.255117 0.538784 0.051 Uiso 1 1 calc R . . . .
C31 C 0.7532(4) 0.9309(4) 0.4841(4) 0.0437(12) Uani 1 1 d . . . . .
C32 C 0.8281(4) 1.0286(4) 0.5305(4) 0.0480(12) Uani 1 1 d . . . . .
H32 H 0.810110 1.082562 0.525917 0.058 Uiso 1 1 calc R . . . .
C33 C 0.9296(5) 1.0465(5) 0.5835(4) 0.0552(14) Uani 1 1 d . . . . .
H33 H 0.979132 1.112232 0.614893 0.066 Uiso 1 1 calc R . . . .
C34 C 0.9566(5) 0.9668(5) 0.5895(4) 0.0552(14) Uani 1 1 d . . . . .
H34 H 1.024714 0.978481 0.624742 0.066 Uiso 1 1 calc R . . . .
C35 C 0.8823(5) 0.8687(5) 0.5428(4) 0.0561(15) Uani 1 1 d . . . . .
H35 H 0.900830 0.814749 0.546658 0.067 Uiso 1 1 calc R . . . .
C36 C 0.7814(5) 0.8512(5) 0.4908(4) 0.0519(13) Uani 1 1 d . . . . .
H36 H 0.731803 0.785454 0.459971 0.062 Uiso 1 1 calc R . . . .
Cl1 Cl 0.77109(18) 1.57836(16) 0.42198(15) 0.0854(6) Uani 1 1 d . . . . .
Cl2 Cl 0.99297(16) 1.6845(2) 0.43597(15) 0.0994(7) Uani 1 1 d . . . . .
C61 C 0.8564(7) 1.6422(7) 0.3749(6) 0.082(2) Uani 1 1 d . . . . .
H61A H 0.839606 1.699527 0.370612 0.098 Uiso 1 1 calc R . . . .
H61B H 0.843591 1.597689 0.315386 0.098 Uiso 1 1 calc R . . . .
Cl3 Cl 0.70632(14) 1.35510(14) 0.22062(12) 0.0723(5) Uani 1 1 d . . . . .
Cl4 Cl 0.60311(16) 1.21939(15) 0.03603(13) 0.0772(5) Uani 1 1 d . . . . .
C62 C 0.6572(5) 1.2309(5) 0.1461(5) 0.0628(16) Uani 1 1 d . . . . .
H62A H 0.601878 1.189001 0.162437 0.075 Uiso 1 1 calc R . . . .
H62B H 0.715122 1.206383 0.150174 0.075 Uiso 1 1 calc R . . . .
F1 F 0.0107(2) 0.3110(3) 0.0453(2) 0.0559(8) Uani 1 1 d . . . . .
F2 F -0.0947(3) 0.3121(3) 0.1611(3) 0.0683(10) Uani 1 1 d . . . . .
F3 F -0.0088(3) 0.3027(3) 0.3211(3) 0.0746(11) Uani 1 1 d . . . . .
F4 F 0.1886(3) 0.2911(3) 0.3605(2) 0.0673(10) Uani 1 1 d . . . . .
F5 F 0.2965(2) 0.2906(2) 0.2459(2) 0.0481(7) Uani 1 1 d . . . . .
F6 F 0.2054(3) 0.4882(2) 0.0959(2) 0.0512(7) Uani 1 1 d . . . . .
F7 F 0.1273(3) 0.5529(3) -0.0258(3) 0.0641(9) Uani 1 1 d . . . . .
F8 F 0.0677(3) 0.4381(3) -0.2018(2) 0.0656(9) Uani 1 1 d . . . . .
F9 F 0.0984(3) 0.2613(2) -0.2486(2) 0.0597(9) Uani 1 1 d . . . . .
F10 F 0.1802(2) 0.1971(2) -0.1284(2) 0.0468(7) Uani 1 1 d . . . . .
F11 F 0.3481(2) 0.4831(2) 0.2576(2) 0.0445(7) Uani 1 1 d . . . . .
F12 F 0.5503(3) 0.6115(2) 0.3168(2) 0.0527(8) Uani 1 1 d . . . . .
F13 F 0.6823(2) 0.5987(2) 0.2162(2) 0.0564(8) Uani 1 1 d . . . . .
F14 F 0.6033(2) 0.4530(2) 0.0512(2) 0.0513(7) Uani 1 1 d . . . . .
F15 F 0.4021(2) 0.3177(2) -0.00789(19) 0.0477(7) Uani 1 1 d . . . . .
F16 F 0.4150(2) 0.2290(2) 0.13684(19) 0.0446(7) Uani 1 1 d . . . . .
F17 F 0.3875(2) 0.0387(2) 0.1028(2) 0.0522(7) Uani 1 1 d . . . . .
F18 F 0.1974(3) -0.1137(2) -0.0096(2) 0.0548(8) Uani 1 1 d . . . . .
F19 F 0.0320(2) -0.0664(2) -0.0851(2) 0.0484(7) Uani 1 1 d . . . . .
F20 F 0.0523(2) 0.1243(2) -0.0414(2) 0.0448(7) Uani 1 1 d . . . . .
C37 C 0.1640(4) 0.3061(4) 0.1414(4) 0.0415(11) Uani 1 1 d . . . . .
C38 C 0.0615(4) 0.3082(4) 0.1234(4) 0.0468(12) Uani 1 1 d . . . . .
C39 C 0.0036(5) 0.3070(4) 0.1815(5) 0.0537(14) Uani 1 1 d . . . . .
C40 C 0.0452(5) 0.3011(4) 0.2618(5) 0.0586(16) Uani 1 1 d . . . . .
C41 C 0.1447(5) 0.2961(4) 0.2823(4) 0.0543(15) Uani 1 1 d . . . . .
C42 C 0.1995(4) 0.2977(4) 0.2217(4) 0.0431(11) Uani 1 1 d . . . . .
C43 C 0.1924(4) 0.3373(4) -0.0080(4) 0.0418(11) Uani 1 1 d . . . . .
C44 C 0.1798(4) 0.4281(4) 0.0102(4) 0.0460(12) Uani 1 1 d . . . . .
C45 C 0.1396(5) 0.4641(4) -0.0512(4) 0.0502(13) Uani 1 1 d . . . . .
C46 C 0.1106(5) 0.4068(4) -0.1396(4) 0.0540(14) Uani 1 1 d . . . . .
C47 C 0.1241(5) 0.3173(4) -0.1628(4) 0.0499(13) Uani 1 1 d . . . . .
C48 C 0.1657(4) 0.2846(4) -0.0985(4) 0.0424(11) Uani 1 1 d . . . . .
C49 C 0.3635(4) 0.3895(4) 0.1221(3) 0.0390(11) Uani 1 1 d . . . . .
C50 C 0.4075(4) 0.4693(4) 0.2037(4) 0.0414(11) Uani 1 1 d . . . . .
C51 C 0.5142(4) 0.5387(4) 0.2371(4) 0.0433(11) Uani 1 1 d . . . . .
C52 C 0.5799(4) 0.5320(4) 0.1853(4) 0.0415(11) Uani 1 1 d . . . . .
C53 C 0.5399(4) 0.4581(4) 0.1029(4) 0.0448(12) Uani 1 1 d . . . . .
C54 C 0.4353(4) 0.3899(4) 0.0735(3) 0.0416(11) Uani 1 1 d . . . . .
C55 C 0.2354(4) 0.1887(4) 0.0474(3) 0.0406(11) Uani 1 1 d . . . . .
C56 C 0.1399(4) 0.1072(4) -0.0064(3) 0.0398(11) Uani 1 1 d . . . . .
C57 C 0.1269(4) 0.0075(4) -0.0279(3) 0.0416(11) Uani 1 1 d . . . . .
C58 C 0.2091(4) -0.0168(4) 0.0092(3) 0.0416(11) Uani 1 1 d . . . . .
C59 C 0.3055(4) 0.0603(4) 0.0647(3) 0.0429(11) Uani 1 1 d . . . . .
C60 C 0.3172(4) 0.1595(4) 0.0821(3) 0.0389(10) Uani 1 1 d . . . . .
B1 B 0.2381(4) 0.3041(5) 0.0748(4) 0.0402(12) 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
Cu1 O1 1.902(4) . ?
Cu1 N1 1.992(5) . ?
Cu1 N2 2.167(4) . ?
Cu1 N3 2.177(4) . ?
Cu1 N4 2.196(4) . ?
O1 O1 1.478(7) 2_676 ?
N1 C1 1.478(7) . ?
N1 C7 1.473(7) . ?
N1 C13 1.494(6) . ?
N2 C2 1.361(7) . ?
N2 C6 1.363(7) . ?
N3 C8 1.356(7) . ?
N3 C12 1.362(7) . ?
N4 C14 1.366(7) . ?
N4 C18 1.342(7) . ?
N5 C6 1.331(7) . ?
N5 C19 1.420(7) . ?
N6 C12 1.340(7) . ?
N6 C25 1.434(7) . ?
N7 C18 1.374(8) . ?
N7 C31 1.423(7) . ?
C1 C2 1.477(8) . ?
C2 C3 1.374(8) . ?
C3 C4 1.406(9) . ?
C4 C5 1.366(9) . ?
C5 C6 1.428(8) . ?
C7 C8 1.508(7) . ?
C8 C9 1.367(8) . ?
C9 C10 1.404(8) . ?
C10 C11 1.365(8) . ?
C11 C12 1.413(7) . ?
C13 C14 1.506(8) . ?
C14 C15 1.361(8) . ?
C15 C16 1.394(9) . ?
C16 C17 1.357(9) . ?
C17 C18 1.402(7) . ?
C19 C20 1.393(7) . ?
C19 C24 1.399(8) . ?
C20 C21 1.394(8) . ?
C21 C22 1.377(9) . ?
C22 C23 1.401(8) . ?
C23 C24 1.381(8) . ?
C25 C26 1.395(7) . ?
C25 C30 1.379(7) . ?
C26 C27 1.380(8) . ?
C27 C28 1.386(8) . ?
C28 C29 1.396(8) . ?
C29 C30 1.393(8) . ?
C31 C32 1.387(8) . ?
C31 C36 1.383(8) . ?
C32 C33 1.387(9) . ?
C33 C34 1.373(9) . ?
C34 C35 1.389(10) . ?
C35 C36 1.376(9) . ?
Cl1 C61 1.742(8) . ?
Cl2 C61 1.756(9) . ?
Cl3 C62 1.747(7) . ?
Cl4 C62 1.762(7) . ?
F1 C38 1.358(7) . ?
F2 C39 1.354(7) . ?
F3 C40 1.354(6) . ?
F4 C41 1.345(7) . ?
F5 C42 1.355(6) . ?
F6 C44 1.359(6) . ?
F7 C45 1.350(7) . ?
F8 C46 1.346(7) . ?
F9 C47 1.343(7) . ?
F10 C48 1.355(6) . ?
F11 C50 1.348(5) . ?
F12 C51 1.335(6) . ?
F13 C52 1.344(6) . ?
F14 C53 1.351(6) . ?
F15 C54 1.354(6) . ?
F16 C60 1.355(6) . ?
F17 C59 1.346(6) . ?
F18 C58 1.345(6) . ?
F19 C57 1.362(6) . ?
F20 C56 1.352(6) . ?
C37 C38 1.391(7) . ?
C37 C42 1.375(8) . ?
C37 B1 1.656(7) . ?
C38 C39 1.376(8) . ?
C39 C40 1.375(10) . ?
C40 C41 1.369(9) . ?
C41 C42 1.382(7) . ?
C43 C44 1.378(8) . ?
C43 C48 1.397(8) . ?
C43 B1 1.655(7) . ?
C44 C45 1.374(8) . ?
C45 C46 1.378(9) . ?
C46 C47 1.365(9) . ?
C47 C48 1.383(8) . ?
C49 C50 1.396(7) . ?
C49 C54 1.402(7) . ?
C49 B1 1.665(8) . ?
C50 C51 1.401(7) . ?
C51 C52 1.380(7) . ?
C52 C53 1.369(8) . ?
C53 C54 1.377(7) . ?
C55 C56 1.395(7) . ?
C55 C60 1.398(7) . ?
C55 B1 1.644(8) . ?
C56 C57 1.377(7) . ?
C57 C58 1.367(7) . ?
C58 C59 1.383(8) . ?
C59 C60 1.381(7) . ?

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 N1 171.61(15) . . ?
O1 Cu1 N2 91.55(16) . . ?
O1 Cu1 N3 103.60(16) . . ?
O1 Cu1 N4 105.86(16) . . ?
N1 Cu1 N2 80.39(17) . . ?
N1 Cu1 N3 78.76(17) . . ?
N1 Cu1 N4 80.55(16) . . ?
N2 Cu1 N3 120.18(16) . . ?
N2 Cu1 N4 121.19(16) . . ?
N3 Cu1 N4 109.57(15) . . ?
O1 O1 Cu1 118.5(3) 2_676 . ?
C1 N1 Cu1 106.7(3) . . ?
C1 N1 C13 111.3(4) . . ?
C7 N1 Cu1 107.7(3) . . ?
C7 N1 C1 111.5(4) . . ?
C7 N1 C13 110.3(4) . . ?
C13 N1 Cu1 109.2(3) . . ?
C2 N2 Cu1 109.3(3) . . ?
C2 N2 C6 119.4(4) . . ?
C6 N2 Cu1 131.2(4) . . ?
C8 N3 Cu1 110.0(3) . . ?
C8 N3 C12 118.4(4) . . ?
C12 N3 Cu1 131.6(4) . . ?
C14 N4 Cu1 110.0(3) . . ?
C18 N4 Cu1 132.7(4) . . ?
C18 N4 C14 117.1(4) . . ?
C6 N5 C19 129.3(4) . . ?
C12 N6 C25 126.0(4) . . ?
C18 N7 C31 124.7(4) . . ?
C2 C1 N1 111.5(4) . . ?
N2 C2 C1 115.3(5) . . ?
N2 C2 C3 122.4(5) . . ?
C3 C2 C1 122.2(5) . . ?
C2 C3 C4 118.7(6) . . ?
C5 C4 C3 120.0(5) . . ?
C4 C5 C6 119.3(5) . . ?
N2 C6 C5 120.1(5) . . ?
N5 C6 N2 117.9(5) . . ?
N5 C6 C5 122.0(5) . . ?
N1 C7 C8 108.5(4) . . ?
N3 C8 C7 114.8(5) . . ?
N3 C8 C9 124.1(5) . . ?
C9 C8 C7 121.1(5) . . ?
C8 C9 C10 117.2(5) . . ?
C11 C10 C9 120.3(5) . . ?
C10 C11 C12 119.6(5) . . ?
N3 C12 C11 120.3(5) . . ?
N6 C12 N3 117.8(5) . . ?
N6 C12 C11 121.9(5) . . ?
N1 C13 C14 110.2(4) . . ?
N4 C14 C13 115.2(4) . . ?
C15 C14 N4 123.9(5) . . ?
C15 C14 C13 120.8(5) . . ?
C14 C15 C16 117.5(6) . . ?
C17 C16 C15 120.6(5) . . ?
C16 C17 C18 118.6(5) . . ?
N4 C18 N7 116.8(4) . . ?
N4 C18 C17 122.3(5) . . ?
N7 C18 C17 120.9(5) . . ?
C20 C19 N5 121.8(5) . . ?
C20 C19 C24 119.2(5) . . ?
C24 C19 N5 118.9(5) . . ?
C19 C20 C21 119.6(6) . . ?
C22 C21 C20 120.6(5) . . ?
C21 C22 C23 120.3(6) . . ?
C24 C23 C22 118.9(6) . . ?
C23 C24 C19 121.2(5) . . ?
C26 C25 N6 120.0(5) . . ?
C30 C25 N6 119.9(4) . . ?
C30 C25 C26 120.1(5) . . ?
C27 C26 C25 119.9(5) . . ?
C26 C27 C28 120.5(5) . . ?
C27 C28 C29 119.6(5) . . ?
C30 C29 C28 119.8(5) . . ?
C25 C30 C29 120.1(5) . . ?
C32 C31 N7 119.3(5) . . ?
C36 C31 N7 121.5(5) . . ?
C36 C31 C32 119.1(5) . . ?
C33 C32 C31 120.6(5) . . ?
C34 C33 C32 119.7(6) . . ?
C33 C34 C35 120.0(6) . . ?
C36 C35 C34 120.1(6) . . ?
C35 C36 C31 120.5(6) . . ?
Cl1 C61 Cl2 112.7(5) . . ?
Cl3 C62 Cl4 112.5(4) . . ?
C38 C37 B1 127.1(5) . . ?
C42 C37 C38 112.9(5) . . ?
C42 C37 B1 119.9(4) . . ?
F1 C38 C37 121.4(5) . . ?
F1 C38 C39 114.8(5) . . ?
C39 C38 C37 123.8(6) . . ?
F2 C39 C38 120.9(6) . . ?
F2 C39 C40 118.9(5) . . ?
C40 C39 C38 120.2(5) . . ?
F3 C40 C39 121.4(6) . . ?
F3 C40 C41 119.9(6) . . ?
C41 C40 C39 118.7(5) . . ?
F4 C41 C40 120.5(5) . . ?
F4 C41 C42 120.8(6) . . ?
C40 C41 C42 118.7(6) . . ?
F5 C42 C37 119.0(4) . . ?
F5 C42 C41 115.3(5) . . ?
C37 C42 C41 125.7(5) . . ?
C44 C43 C48 112.9(5) . . ?
C44 C43 B1 119.3(5) . . ?
C48 C43 B1 127.7(5) . . ?
F6 C44 C43 119.0(5) . . ?
F6 C44 C45 115.1(5) . . ?
C45 C44 C43 125.9(5) . . ?
F7 C45 C44 120.9(5) . . ?
F7 C45 C46 120.7(5) . . ?
C44 C45 C46 118.4(5) . . ?
F8 C46 C45 120.1(5) . . ?
F8 C46 C47 120.9(6) . . ?
C47 C46 C45 119.0(5) . . ?
F9 C47 C46 119.9(5) . . ?
F9 C47 C48 119.6(5) . . ?
C46 C47 C48 120.4(5) . . ?
F10 C48 C43 121.0(4) . . ?
F10 C48 C47 115.8(5) . . ?
C47 C48 C43 123.2(5) . . ?
C50 C49 C54 112.9(4) . . ?
C50 C49 B1 128.4(4) . . ?
C54 C49 B1 118.4(4) . . ?
F11 C50 C49 120.9(4) . . ?
F11 C50 C51 115.0(4) . . ?
C49 C50 C51 124.1(4) . . ?
F12 C51 C50 120.2(4) . . ?
F12 C51 C52 120.9(5) . . ?
C52 C51 C50 118.9(5) . . ?
F13 C52 C51 119.5(5) . . ?
F13 C52 C53 120.8(4) . . ?
C53 C52 C51 119.6(5) . . ?
F14 C53 C52 119.7(5) . . ?
F14 C53 C54 120.7(5) . . ?
C52 C53 C54 119.6(4) . . ?
F15 C54 C49 119.0(4) . . ?
F15 C54 C53 116.2(4) . . ?
C53 C54 C49 124.8(5) . . ?
C56 C55 C60 113.1(5) . . ?
C56 C55 B1 120.0(4) . . ?
C60 C55 B1 126.3(5) . . ?
F20 C56 C55 119.5(4) . . ?
F20 C56 C57 115.9(4) . . ?
C57 C56 C55 124.6(5) . . ?
F19 C57 C56 119.9(4) . . ?
F19 C57 C58 120.3(4) . . ?
C58 C57 C56 119.8(5) . . ?
F18 C58 C57 120.7(5) . . ?
F18 C58 C59 120.7(5) . . ?
C57 C58 C59 118.6(4) . . ?
F17 C59 C58 120.0(5) . . ?
F17 C59 C60 119.9(5) . . ?
C60 C59 C58 120.1(5) . . ?
F16 C60 C55 121.0(4) . . ?
F16 C60 C59 115.3(4) . . ?
C59 C60 C55 123.7(5) . . ?
C37 B1 C49 113.7(4) . . ?
C43 B1 C37 111.4(4) . . ?
C43 B1 C49 101.8(4) . . ?
C55 B1 C37 102.7(4) . . ?
C55 B1 C43 116.1(4) . . ?
C55 B1 C49 111.6(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
