# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 
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data_8-2Ar
_database_code_depnum_ccdc_archive 'CCDC 1493369'
_audit_update_record             
;
2017-12-28 deposited with the CCDC.
2018-04-06 downloaded from the CCDC.
;
_audit_creation_date             2015-11-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H58 N2, 2(Br)'
_chemical_formula_sum            'C34 H58 Br2 N2'
_chemical_formula_weight         654.64
_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'
Br Br -0.6763 1.2805 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.0704(3)
_cell_length_b                   8.53580(10)
_cell_length_c                   17.9826(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.0410(10)
_cell_angle_gamma                90
_cell_volume                     1780.62(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2515
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      68.50
_cell_measurement_theta_min      5.12
_shelx_estimated_absorpt_T_max   0.863
_shelx_estimated_absorpt_T_min   0.582
_exptl_absorpt_coefficient_mu    3.037
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.4242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1207 before and 0.0524 after correction.
The Ratio of minimum to maximum transmission is 0.5632.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9399
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.418
_diffrn_reflns_theta_min         5.118
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2674
_reflns_number_total             3249
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3249
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0667
_refine_ls_restrained_S_all      1.235
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1090P)²+2.3161P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2042
_refine_ls_wR_factor_ref         0.2152
_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
 C14-C13 = C16-C15 = C15-C14 = C17-C16
 1.52 with sigma of 0.01
 C13-C15 \\sim C14-C16
 with sigma of 0.02
 C15-C17 \\sim C14-C16
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17: within 1.7A with sigma
of 0.005 and sigma for terminal atoms of 0.01
C6 \\sim C5 \\sim C4 \\sim C3 \\sim C2 \\sim C1: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_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
N1 N -0.4607(3) -0.2712(4) -0.1390(2) 0.0528(8) Uani 1 1 d . . . . .
C1 C -0.2010(4) -0.1082(7) -0.1376(3) 0.0729(12) Uani 1 1 d . . . . .
H1 H -0.2164 -0.1479 -0.1876 0.087 Uiso 1 1 calc R . . . .
C2 C -0.0881(4) -0.0778(7) -0.0964(3) 0.0739(12) Uani 1 1 d . . . . .
H2 H -0.0291 -0.0980 -0.1192 0.089 Uiso 1 1 calc R . . . .
C3 C -0.0611(4) -0.0177(7) -0.0220(3) 0.0770(13) Uani 1 1 d . . . . .
C4 C -0.1515(5) 0.0057(9) 0.0092(4) 0.1041(16) Uani 1 1 d . . . . .
H4 H -0.1361 0.0410 0.0600 0.125 Uiso 1 1 calc R . . . .
C5 C -0.2641(5) -0.0213(9) -0.0322(4) 0.1013(16) Uani 1 1 d . . . . .
H5 H -0.3230 0.0011 -0.0097 0.122 Uiso 1 1 calc R . . . .
C6 C -0.2913(4) -0.0809(7) -0.1060(3) 0.0760(12) Uani 1 1 d . . . . .
C7 C -0.4137(4) -0.1112(6) -0.1519(3) 0.0649(12) Uani 1 1 d . . . . .
H7A H -0.4188 -0.1004 -0.2065 0.078 Uiso 1 1 calc R . . . .
H7B H -0.4625 -0.0313 -0.1390 0.078 Uiso 1 1 calc R . . . .
C8 C -0.3841(4) -0.3958(6) -0.1536(3) 0.0637(11) Uani 1 1 d . . . . .
H8A H -0.3749 -0.3834 -0.2047 0.096 Uiso 1 1 calc GR . . . .
H8B H -0.4175 -0.4964 -0.1495 0.096 Uiso 1 1 calc GR . . . .
H8C H -0.3102 -0.3884 -0.1162 0.096 Uiso 1 1 calc GR . . . .
C9 C -0.4730(6) -0.2905(9) -0.0591(3) 0.0882(18) Uani 1 1 d . . . . .
H9A H -0.5054 -0.3916 -0.0545 0.132 Uiso 1 1 calc GR . . . .
H9B H -0.5229 -0.2104 -0.0492 0.132 Uiso 1 1 calc GR . . . .
H9C H -0.3987 -0.2821 -0.0222 0.132 Uiso 1 1 calc GR . . . .
C10 C -0.5776(4) -0.2930(6) -0.1974(3) 0.0559(10) Uani 1 1 d . . . . .
H10A H -0.5675 -0.2847 -0.2490 0.067 Uiso 1 1 calc R . . . .
H10B H -0.6043 -0.3984 -0.1919 0.067 Uiso 1 1 calc R . . . .
C11 C -0.6709(4) -0.1793(6) -0.1915(3) 0.0653(11) Uani 1 1 d . . . . .
H11A H -0.6433 -0.0727 -0.1919 0.078 Uiso 1 1 calc R . . . .
H11B H -0.6902 -0.1959 -0.1432 0.078 Uiso 1 1 calc R . . . .
C12 C -0.7770(5) -0.2035(10) -0.2589(5) 0.107(2) Uani 1 1 d . . . . .
H12A H -0.7559 -0.1888 -0.3067 0.129 Uiso 1 1 calc R . . . .
H12B H -0.8028 -0.3109 -0.2579 0.129 Uiso 1 1 calc R . . . .
C13 C -0.8750(6) -0.0965(13) -0.2591(6) 0.142(2) Uani 1 1 d D . . . .
H13A H -0.8529 0.0120 -0.2625 0.170 Uiso 1 1 calc R . . . .
H13B H -0.8991 -0.1099 -0.2123 0.170 Uiso 1 1 calc R . . . .
C14 C -0.9734(9) -0.1434(15) -0.3314(7) 0.187(3) Uani 1 1 d D . . . .
H14A H -0.9404 -0.1769 -0.3722 0.224 Uiso 1 1 calc R . . . .
H14B H -1.0158 -0.2311 -0.3185 0.224 Uiso 1 1 calc R . . . .
C15 C -1.0512(10) -0.0158(15) -0.3589(7) 0.210(3) Uani 1 1 d D . . . .
H15A H -1.0076 0.0774 -0.3635 0.253 Uiso 1 1 calc R . . . .
H15B H -1.0944 0.0059 -0.3219 0.253 Uiso 1 1 calc R . . . .
C16 C -1.1348(11) -0.0550(17) -0.4377(7) 0.212(4) Uani 1 1 d D . . . .
H16A H -1.0939 -0.0703 -0.4766 0.254 Uiso 1 1 calc R . . . .
H16B H -1.1790 -0.1485 -0.4347 0.254 Uiso 1 1 calc R . . . .
C17 C -1.2095(12) 0.0838(17) -0.4550(8) 0.226(5) Uani 1 1 d D . . . .
H17A H -1.2795 0.0579 -0.4936 0.338 Uiso 1 1 calc GR . . . .
H17B H -1.1704 0.1663 -0.4739 0.338 Uiso 1 1 calc GR . . . .
H17C H -1.2273 0.1181 -0.4088 0.338 Uiso 1 1 calc GR . . . .
Br1 Br -0.41792(6) -0.26142(6) 0.14140(3) 0.0725(3) 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
N1 C7 1.521(6) . ?
N1 C8 1.480(6) . ?
N1 C9 1.494(6) . ?
N1 C10 1.520(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.384(7) . ?
C1 C6 1.380(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(7) . ?
C3 C3 1.500(9) 3 ?
C3 C4 1.372(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.374(8) . ?
C6 C7 1.502(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.513(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.515(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.494(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.553(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.434(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.532(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.469(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

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
C8 N1 C7 109.9(4) . . ?
C8 N1 C9 108.9(4) . . ?
C8 N1 C10 107.2(4) . . ?
C9 N1 C7 112.7(4) . . ?
C9 N1 C10 109.4(4) . . ?
C10 N1 C7 108.6(3) . . ?
C2 C1 H1 119.3 . . ?
C6 C1 H1 119.3 . . ?
C6 C1 C2 121.4(5) . . ?
C1 C2 H2 119.4 . . ?
C1 C2 C3 121.3(5) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 C3 121.2(6) . 3 ?
C4 C3 C2 116.7(5) . . ?
C4 C3 C3 122.1(6) . 3 ?
C3 C4 H4 118.9 . . ?
C3 C4 C5 122.1(6) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(6) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C7 120.9(5) . . ?
C5 C6 C1 117.0(5) . . ?
C5 C6 C7 122.0(5) . . ?
N1 C7 H7A 108.5 . . ?
N1 C7 H7B 108.5 . . ?
C6 C7 N1 115.0(4) . . ?
C6 C7 H7A 108.5 . . ?
C6 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 108.3 . . ?
N1 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
C11 C10 N1 116.0(4) . . ?
C11 C10 H10A 108.3 . . ?
C11 C10 H10B 108.3 . . ?
C10 C11 H11A 109.7 . . ?
C10 C11 H11B 109.7 . . ?
C10 C11 C12 109.7(5) . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
C11 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 C11 114.3(7) . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C12 C13 H13A 110.7 . . ?
C12 C13 H13B 110.7 . . ?
C12 C13 C14 105.4(8) . . ?
H13A C13 H13B 108.8 . . ?
C14 C13 H13A 110.7 . . ?
C14 C13 H13B 110.7 . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 C13 111.7(9) . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 C16 110.7(10) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C15 C16 H16A 111.1 . . ?
C15 C16 H16B 111.1 . . ?
H16A C16 H16B 109.1 . . ?
C17 C16 C15 103.2(9) . . ?
C17 C16 H16A 111.1 . . ?
C17 C16 H16B 111.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

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
N1 C10 C11 C12 173.3(5) . . . . ?
C1 C2 C3 C3 -179.0(7) . . . 3 ?
C1 C2 C3 C4 1.7(10) . . . . ?
C1 C6 C7 N1 94.7(7) . . . . ?
C2 C1 C6 C5 0.3(10) . . . . ?
C2 C1 C6 C7 178.7(5) . . . . ?
C2 C3 C4 C5 -3.2(12) . . . . ?
C3 C3 C4 C5 177.6(8) 3 . . . ?
C3 C4 C5 C6 3.3(13) . . . . ?
C4 C5 C6 C1 -1.7(11) . . . . ?
C4 C5 C6 C7 179.9(7) . . . . ?
C5 C6 C7 N1 -87.0(7) . . . . ?
C6 C1 C2 C3 -0.4(9) . . . . ?
C7 N1 C10 C11 -62.9(5) . . . . ?
C8 N1 C7 C6 -54.9(6) . . . . ?
C8 N1 C10 C11 178.5(4) . . . . ?
C9 N1 C7 C6 66.8(6) . . . . ?
C9 N1 C10 C11 60.6(6) . . . . ?
C10 N1 C7 C6 -171.8(4) . . . . ?
C10 C11 C12 C13 -179.7(7) . . . . ?
C11 C12 C13 C14 -179.1(8) . . . . ?
C12 C13 C14 C15 -154.7(12) . . . . ?
C13 C14 C15 C16 170.2(11) . . . . ?
C14 C15 C16 C17 177.8(14) . . . . ?

_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_10-2Ar
_database_code_depnum_ccdc_archive 'CCDC 1493370'
_audit_update_record             
;
2017-12-28 deposited with the CCDC.
2018-04-06 downloaded from the CCDC.
;
_audit_creation_date             2015-09-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H66 N2, 2(C H Cl3), 2(Br)'
_chemical_formula_sum            'C40 H68 Br2 Cl6 N2'
_chemical_formula_weight         949.48
_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'
Br Br -0.6763 1.2805 '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'
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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
'x-1/2, y-1/2, -z-1/2'

_cell_length_a                   27.3945(4)
_cell_length_b                   15.2060(2)
_cell_length_c                   11.1953(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4663.52(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      69.011
_cell_measurement_theta_min      5.165
_shelx_estimated_absorpt_T_max   0.768
_shelx_estimated_absorpt_T_min   0.336
_exptl_absorpt_coefficient_mu    5.577
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.3598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1524 before and 0.0646 after correction.
The Ratio of minimum to maximum transmission is 0.4777.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            40564
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.673
_diffrn_reflns_theta_min         5.165
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3873
_reflns_number_total             4308
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²+8.8316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0967
_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 Ternary CH refined with riding coordinates:
 C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_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
N1 N -0.20054(8) -0.16102(14) 0.0944(2) 0.0262(5) Uani 1 1 d . . . . .
C1 C -0.09103(11) -0.05787(19) 0.0878(3) 0.0314(6) Uani 1 1 d . . . . .
H1 H -0.1004 -0.0451 0.0080 0.038 Uiso 1 1 calc R . . . .
C2 C -0.04204(11) -0.0581(2) 0.1177(3) 0.0319(6) Uani 1 1 d . . . . .
H2 H -0.0185 -0.0469 0.0573 0.038 Uiso 1 1 calc R . . . .
C3 C -0.02621(10) -0.07454(18) 0.2341(2) 0.0267(6) Uani 1 1 d . . . . .
C4 C -0.06245(10) -0.09140(18) 0.3196(2) 0.0288(6) Uani 1 1 d . . . . .
H4 H -0.0532 -0.1026 0.4000 0.035 Uiso 1 1 calc R . . . .
C5 C -0.11144(10) -0.09209(18) 0.2892(3) 0.0288(6) Uani 1 1 d . . . . .
H5 H -0.1351 -0.1038 0.3491 0.035 Uiso 1 1 calc R . . . .
C6 C -0.12665(10) -0.07595(17) 0.1723(2) 0.0257(6) Uani 1 1 d . . . . .
C7 C -0.18010(10) -0.07425(17) 0.1420(3) 0.0270(6) Uani 1 1 d . . . . .
H7A H -0.1857 -0.0279 0.0814 0.032 Uiso 1 1 calc R . . . .
H7B H -0.1986 -0.0577 0.2146 0.032 Uiso 1 1 calc R . . . .
C8 C -0.19132(11) -0.23393(18) 0.1826(3) 0.0315(6) Uani 1 1 d . . . . .
H8A H -0.1562 -0.2459 0.1868 0.047 Uiso 1 1 calc GR . . . .
H8B H -0.2085 -0.2871 0.1567 0.047 Uiso 1 1 calc GR . . . .
H8C H -0.2032 -0.2162 0.2615 0.047 Uiso 1 1 calc GR . . . .
C9 C -0.25449(10) -0.1499(2) 0.0827(3) 0.0337(7) Uani 1 1 d . . . . .
H9A H -0.2691 -0.1443 0.1623 0.051 Uiso 1 1 calc GR . . . .
H9B H -0.2683 -0.2014 0.0422 0.051 Uiso 1 1 calc GR . . . .
H9C H -0.2615 -0.0969 0.0359 0.051 Uiso 1 1 calc GR . . . .
C10 C -0.17832(10) -0.18878(18) -0.0236(2) 0.0271(6) Uani 1 1 d . . . . .
H10A H -0.1903 -0.2485 -0.0431 0.032 Uiso 1 1 calc R . . . .
H10B H -0.1425 -0.1926 -0.0134 0.032 Uiso 1 1 calc R . . . .
C11 C -0.18900(11) -0.1288(2) -0.1292(3) 0.0343(7) Uani 1 1 d . . . . .
H11A H -0.1731 -0.0711 -0.1163 0.041 Uiso 1 1 calc R . . . .
H11B H -0.2246 -0.1189 -0.1353 0.041 Uiso 1 1 calc R . . . .
C12 C -0.17019(12) -0.1695(2) -0.2455(3) 0.0382(7) Uani 1 1 d . . . . .
H12A H -0.1834 -0.2299 -0.2521 0.046 Uiso 1 1 calc R . . . .
H12B H -0.1833 -0.1351 -0.3133 0.046 Uiso 1 1 calc R . . . .
C13 C -0.11549(12) -0.1738(2) -0.2575(3) 0.0391(7) Uani 1 1 d . . . . .
H13A H -0.1019 -0.2071 -0.1892 0.047 Uiso 1 1 calc R . . . .
H13B H -0.1020 -0.1135 -0.2546 0.047 Uiso 1 1 calc R . . . .
C14 C -0.09955(12) -0.2183(2) -0.3754(3) 0.0424(8) Uani 1 1 d . . . . .
H14A H -0.1153 -0.2767 -0.3814 0.051 Uiso 1 1 calc R . . . .
H14B H -0.1110 -0.1823 -0.4436 0.051 Uiso 1 1 calc R . . . .
C15 C -0.04536(13) -0.2294(2) -0.3839(3) 0.0470(8) Uani 1 1 d . . . . .
H15A H -0.0337 -0.2574 -0.3093 0.056 Uiso 1 1 calc R . . . .
H15B H -0.0303 -0.1704 -0.3885 0.056 Uiso 1 1 calc R . . . .
C16 C -0.02735(13) -0.2835(2) -0.4889(3) 0.0434(8) Uani 1 1 d . . . . .
H16A H -0.0393 -0.2565 -0.5639 0.052 Uiso 1 1 calc R . . . .
H16B H -0.0414 -0.3434 -0.4835 0.052 Uiso 1 1 calc R . . . .
C17 C 0.02803(14) -0.2906(3) -0.4944(4) 0.0562(10) Uani 1 1 d . . . . .
H17A H 0.0392 -0.3222 -0.4220 0.067 Uiso 1 1 calc R . . . .
H17B H 0.0417 -0.2303 -0.4905 0.067 Uiso 1 1 calc R . . . .
C18 C 0.05028(17) -0.3369(3) -0.6042(4) 0.0687(12) Uani 1 1 d . . . . .
H18A H 0.0397 -0.3061 -0.6776 0.082 Uiso 1 1 calc R . . . .
H18B H 0.0863 -0.3333 -0.5998 0.082 Uiso 1 1 calc R . . . .
C19 C 0.03530(19) -0.4319(4) -0.6116(5) 0.0867(16) Uani 1 1 d . . . . .
H19A H 0.0483 -0.4578 -0.6853 0.130 Uiso 1 1 calc GR . . . .
H19B H -0.0004 -0.4359 -0.6119 0.130 Uiso 1 1 calc GR . . . .
H19C H 0.0483 -0.4638 -0.5426 0.130 Uiso 1 1 calc GR . . . .
Cl1 Cl -0.31239(4) 0.03740(5) 0.19774(8) 0.0508(2) Uani 1 1 d . . . . .
Cl2 Cl -0.37894(4) -0.08305(7) 0.31313(12) 0.0738(3) Uani 1 1 d . . . . .
Cl3 Cl -0.36592(4) 0.09382(7) 0.40503(9) 0.0602(3) Uani 1 1 d . . . . .
C20 C -0.33825(12) 0.0040(2) 0.3338(3) 0.0384(7) Uani 1 1 d . . . . .
H20 H -0.3112 -0.0173 0.3864 0.046 Uiso 1 1 calc R . . . .
Br1 Br -0.23803(2) 0.10853(2) -0.04715(3) 0.02821(11) 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
N1 C7 1.529(3) . ?
N1 C8 1.506(3) . ?
N1 C9 1.493(3) . ?
N1 C10 1.514(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.383(4) . ?
C1 C6 1.387(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(4) . ?
C3 C3 1.479(5) 3 ?
C3 C4 1.403(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(4) . ?
C6 C7 1.503(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.522(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.531(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.506(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.546(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.497(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.518(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.522(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.543(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.503(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
Cl1 C20 1.755(3) . ?
Cl2 C20 1.747(3) . ?
Cl3 C20 1.753(3) . ?
C20 H20 1.0000 . ?

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
C8 N1 C7 110.2(2) . . ?
C8 N1 C10 107.4(2) . . ?
C9 N1 C7 107.2(2) . . ?
C9 N1 C8 107.8(2) . . ?
C9 N1 C10 110.7(2) . . ?
C10 N1 C7 113.4(2) . . ?
C2 C1 H1 119.4 . . ?
C2 C1 C6 121.2(3) . . ?
C6 C1 H1 119.4 . . ?
C1 C2 H2 119.1 . . ?
C1 C2 C3 121.8(3) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 C3 121.8(3) . 3 ?
C2 C3 C4 116.7(3) . . ?
C4 C3 C3 121.5(3) . 3 ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 117.7(3) . . ?
C1 C6 C7 121.9(2) . . ?
C5 C6 C7 120.4(2) . . ?
N1 C7 H7A 108.6 . . ?
N1 C7 H7B 108.6 . . ?
C6 C7 N1 114.9(2) . . ?
C6 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 108.4 . . ?
N1 C10 H10B 108.4 . . ?
N1 C10 C11 115.7(2) . . ?
H10A C10 H10B 107.4 . . ?
C11 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 C12 110.7(2) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C11 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 C11 115.4(3) . . ?
C13 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C12 C13 C14 112.1(3) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 C13 112.5(3) . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C14 C15 H15A 108.4 . . ?
C14 C15 H15B 108.4 . . ?
C14 C15 C16 115.6(3) . . ?
H15A C15 H15B 107.4 . . ?
C16 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
C15 C16 C17 113.2(3) . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C16 C17 H17A 108.0 . . ?
C16 C17 H17B 108.0 . . ?
C16 C17 C18 117.2(3) . . ?
H17A C17 H17B 107.2 . . ?
C18 C17 H17A 108.0 . . ?
C18 C17 H17B 108.0 . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 C17 112.0(4) . . ?
C19 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Cl1 C20 H20 107.8 . . ?
Cl2 C20 Cl1 111.20(19) . . ?
Cl2 C20 Cl3 112.01(18) . . ?
Cl2 C20 H20 107.8 . . ?
Cl3 C20 Cl1 110.14(17) . . ?
Cl3 C20 H20 107.8 . . ?

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
N1 C10 C11 C12 -172.9(2) . . . . ?
C1 C2 C3 C3 -179.8(2) . . . 3 ?
C1 C2 C3 C4 0.4(4) . . . . ?
C1 C6 C7 N1 87.7(3) . . . . ?
C2 C1 C6 C5 1.7(4) . . . . ?
C2 C1 C6 C7 178.8(3) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
C3 C3 C4 C5 -179.4(2) 3 . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C4 C5 C6 C1 -0.9(4) . . . . ?
C4 C5 C6 C7 -178.1(3) . . . . ?
C5 C6 C7 N1 -95.3(3) . . . . ?
C6 C1 C2 C3 -1.5(5) . . . . ?
C7 N1 C10 C11 -65.1(3) . . . . ?
C8 N1 C7 C6 56.6(3) . . . . ?
C8 N1 C10 C11 172.9(2) . . . . ?
C9 N1 C7 C6 173.7(2) . . . . ?
C9 N1 C10 C11 55.4(3) . . . . ?
C10 N1 C7 C6 -63.9(3) . . . . ?
C10 C11 C12 C13 -69.3(4) . . . . ?
C11 C12 C13 C14 178.2(3) . . . . ?
C12 C13 C14 C15 -175.4(3) . . . . ?
C13 C14 C15 C16 172.1(3) . . . . ?
C14 C15 C16 C17 178.6(3) . . . . ?
C15 C16 C17 C18 -174.5(3) . . . . ?
C16 C17 C18 C19 -63.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
