# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2014

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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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data_gb_jlq2_0m
_audit_creation_date             2014-03-12
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.02.28 svn.r2899 for OlexSys, GUI svn.r4781)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H70 N2, 0.5(Br2 H6 O2)'
_chemical_formula_sum            'C46 H73 Br N2 O'
_chemical_formula_weight         749.97
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.3761(9)
_cell_length_b                   13.3939(13)
_cell_length_c                   16.9447(17)
_cell_angle_alpha                90
_cell_angle_beta                 101.929(2)
_cell_angle_gamma                90
_cell_volume                     2082.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2976
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.337
_cell_measurement_theta_min      2.761
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.890
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1617 before and 0.0534 after correction.
The Ratio of minimum to maximum transmission is 0.8605.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            Red
_exptl_crystal_colour_primary    Red
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.053
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20297
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.510
_diffrn_reflns_theta_min         1.955
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2891
_reflns_number_total             4277
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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    'XT (Sheldrick, 2008)'
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         4277
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.043
_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)+(0.0480P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1123
_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, All O(H,H,H) groups
2. Restrained distances
 O1S-H1S = O1S-H1SA = O1S-H1SB
 0.9 with sigma of 0.02
 H1SA-H1S
 1.4 with sigma of 0.02
 H1S-H1SB
 1.4 with sigma of 0.02
3. Others
 Fixed Sof: Br1(0.5) O1S(0.5) H1SB(0.5) H1S(0.5) H1SA(0.5)
4.a Ternary CH refined with riding coordinates:
 C18(H18), C21(H21)
4.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C8(H8A,H8B), C6(H6A,H6B)
4.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16)
4.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C23(H23A,H23B,H23C), C20(H20A,H20B,H20C), C11(H11A,H11B,
 H11C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C22(H22A,H22B,H22C), C7(H7A,H7B,
 H7C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 1.0445(2) 0.18468(13) 0.41153(10) 0.0116(4) Uani 1 1 d . . . . .
C19 C 0.6444(3) 0.13295(18) 0.43888(14) 0.0234(6) Uani 1 1 d . . . . .
H19A H 0.5658 0.1002 0.4005 0.035 Uiso 1 1 calc GR . . . .
H19B H 0.6029 0.1711 0.4781 0.035 Uiso 1 1 calc GR . . . .
H19C H 0.7114 0.0823 0.4672 0.035 Uiso 1 1 calc GR . . . .
C18 C 0.7272(2) 0.20337(17) 0.39351(13) 0.0162(5) Uani 1 1 d . . . . .
H18 H 0.8058 0.2362 0.4341 0.019 Uiso 1 1 calc R . . . .
C13 C 0.7996(2) 0.14842(16) 0.33380(12) 0.0137(5) Uani 1 1 d . . . . .
C12 C 0.9517(2) 0.14058(16) 0.34086(12) 0.0127(5) Uani 1 1 d . . . . .
C1 C 1.0711(2) 0.13635(16) 0.48201(12) 0.0124(5) Uani 1 1 d . . . . .
C2 C 1.0215(2) 0.04163(16) 0.49247(12) 0.0125(5) Uani 1 1 d . . . . .
C17 C 1.0138(2) 0.08815(16) 0.28536(12) 0.0128(5) Uani 1 1 d . . . . .
C21 C 1.1759(2) 0.07058(17) 0.29520(13) 0.0168(5) Uani 1 1 d . . . . .
H21 H 1.2267 0.1109 0.3424 0.020 Uiso 1 1 calc R . . . .
C23 C 1.2329(3) 0.10446(19) 0.22128(14) 0.0246(6) Uani 1 1 d . . . . .
H23A H 1.1874 0.0644 0.1744 0.037 Uiso 1 1 calc GR . . . .
H23B H 1.3389 0.0957 0.2315 0.037 Uiso 1 1 calc GR . . . .
H23C H 1.2090 0.1751 0.2105 0.037 Uiso 1 1 calc GR . . . .
C20 C 0.6249(3) 0.28552(17) 0.35176(14) 0.0210(6) Uani 1 1 d . . . . .
H20A H 0.5390 0.2550 0.3175 0.031 Uiso 1 1 calc GR . . . .
H20B H 0.6761 0.3265 0.3185 0.031 Uiso 1 1 calc GR . . . .
H20C H 0.5942 0.3276 0.3926 0.031 Uiso 1 1 calc GR . . . .
C14 C 0.7121(3) 0.10198(16) 0.26743(13) 0.0166(5) Uani 1 1 d . . . . .
H14 H 0.6092 0.1041 0.2615 0.020 Uiso 1 1 calc R . . . .
C15 C 0.7713(3) 0.05306(16) 0.21019(13) 0.0177(6) Uani 1 1 d . . . . .
H15 H 0.7092 0.0239 0.1646 0.021 Uiso 1 1 calc R . . . .
C16 C 0.9199(3) 0.04641(17) 0.21901(13) 0.0163(5) Uani 1 1 d . . . . .
H16 H 0.9595 0.0127 0.1791 0.020 Uiso 1 1 calc R . . . .
C5 C 1.1112(2) 0.28772(16) 0.41605(13) 0.0156(5) Uani 1 1 d . . . . .
C11 C 1.2416(3) 0.29259(19) 0.37548(15) 0.0285(6) Uani 1 1 d . . . . .
H11A H 1.3133 0.2420 0.3991 0.043 Uiso 1 1 calc GR . . . .
H11B H 1.2861 0.3590 0.3836 0.043 Uiso 1 1 calc GR . . . .
H11C H 1.2093 0.2799 0.3176 0.043 Uiso 1 1 calc GR . . . .
C4 C 1.1582(3) 0.30145(16) 0.50757(12) 0.0159(5) Uani 1 1 d . . . . .
H4A H 1.0864 0.3435 0.5277 0.019 Uiso 1 1 calc R . . . .
H4B H 1.2543 0.3350 0.5208 0.019 Uiso 1 1 calc R . . . .
C3 C 1.1677(2) 0.19780(16) 0.54771(12) 0.0140(5) Uani 1 1 d . . . . .
C8 C 1.3222(2) 0.15226(17) 0.56373(13) 0.0196(6) Uani 1 1 d . . . . .
H8A H 1.3200 0.0878 0.5920 0.024 Uiso 1 1 calc R . . . .
H8B H 1.3485 0.1381 0.5112 0.024 Uiso 1 1 calc R . . . .
C9 C 1.4407(3) 0.21734(19) 0.61342(15) 0.0296(7) Uani 1 1 d . . . . .
H9A H 1.4535 0.2776 0.5828 0.044 Uiso 1 1 calc GR . . . .
H9B H 1.5325 0.1800 0.6256 0.044 Uiso 1 1 calc GR . . . .
H9C H 1.4124 0.2363 0.6639 0.044 Uiso 1 1 calc GR . . . .
C10 C 1.0001(3) 0.36499(17) 0.37739(15) 0.0268(6) Uani 1 1 d . . . . .
H10A H 0.9631 0.3476 0.3207 0.040 Uiso 1 1 calc GR . . . .
H10B H 1.0463 0.4309 0.3807 0.040 Uiso 1 1 calc GR . . . .
H10C H 0.9191 0.3664 0.4058 0.040 Uiso 1 1 calc GR . . . .
C22 C 1.2133(3) -0.03852(18) 0.31325(16) 0.0292(6) Uani 1 1 d . . . . .
H22A H 1.1833 -0.0579 0.3632 0.044 Uiso 1 1 calc GR . . . .
H22B H 1.3187 -0.0481 0.3196 0.044 Uiso 1 1 calc GR . . . .
H22C H 1.1620 -0.0800 0.2686 0.044 Uiso 1 1 calc GR . . . .
C6 C 1.1088(3) 0.19565(17) 0.62580(13) 0.0187(6) Uani 1 1 d . . . . .
H6A H 1.1033 0.1252 0.6425 0.022 Uiso 1 1 calc R . . . .
H6B H 1.1802 0.2297 0.6685 0.022 Uiso 1 1 calc R . . . .
C7 C 0.9608(3) 0.24329(19) 0.62170(15) 0.0277(6) Uani 1 1 d . . . . .
H7A H 0.8913 0.2165 0.5753 0.042 Uiso 1 1 calc GR . . . .
H7B H 0.9687 0.3157 0.6158 0.042 Uiso 1 1 calc GR . . . .
H7C H 0.9267 0.2285 0.6713 0.042 Uiso 1 1 calc GR . . . .
Br1 Br 0.46696(10) 0.50980(12) 0.49766(10) 0.0343(3) Uani 0.5 1 d . . P . .
O1S O 0.7815(5) 0.4423(3) 0.5126(2) 0.0450(11) Uani 0.5 1 d D . P . .
H1SB H 0.767(6) 0.385(2) 0.535(3) 0.067 Uiso 0.5 1 d DR . P A 2
H1S H 0.700(3) 0.475(4) 0.502(4) 0.067 Uiso 0.5 1 d DR . P . .
H1SA H 0.840(5) 0.473(4) 0.485(3) 0.067 Uiso 0.5 1 d DR . P B 1


_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 C12 1.452(3) . ?
N1 C1 1.336(3) . ?
N1 C5 1.510(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C18 1.526(3) . ?
C18 H18 1.0000 . ?
C18 C13 1.520(3) . ?
C18 C20 1.533(3) . ?
C13 C12 1.410(3) . ?
C13 C14 1.394(3) . ?
C12 C17 1.394(3) . ?
C1 C2 1.375(3) . ?
C1 C3 1.523(3) . ?
C2 C2 1.230(4) 3_756 ?
C17 C21 1.513(3) . ?
C17 C16 1.394(3) . ?
C21 H21 1.0000 . ?
C21 C23 1.529(3) . ?
C21 C22 1.519(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.379(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.373(3) . ?
C16 H16 0.9500 . ?
C5 C11 1.523(3) . ?
C5 C4 1.533(3) . ?
C5 C10 1.518(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.540(3) . ?
C3 C8 1.543(3) . ?
C3 C6 1.536(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.522(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.516(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
Br1 Br1 0.6623(15) 3_666 ?
O1S H1SB 0.877(19) . ?
O1S H1S 0.868(18) . ?
O1S H1SA 0.896(19) . ?

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
C12 N1 C5 125.77(16) . . ?
C1 N1 C12 120.64(18) . . ?
C1 N1 C5 113.48(17) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
C19 C18 H18 107.7 . . ?
C19 C18 C20 109.9(2) . . ?
C13 C18 C19 112.32(19) . . ?
C13 C18 H18 107.7 . . ?
C13 C18 C20 111.30(18) . . ?
C20 C18 H18 107.7 . . ?
C12 C13 C18 124.24(19) . . ?
C14 C13 C18 118.9(2) . . ?
C14 C13 C12 116.8(2) . . ?
C13 C12 N1 117.54(19) . . ?
C17 C12 N1 119.9(2) . . ?
C17 C12 C13 122.42(19) . . ?
N1 C1 C2 123.81(19) . . ?
N1 C1 C3 111.39(19) . . ?
C2 C1 C3 124.76(18) . . ?
C2 C2 C1 175.5(3) 3_756 . ?
C12 C17 C21 123.64(19) . . ?
C12 C17 C16 117.7(2) . . ?
C16 C17 C21 118.6(2) . . ?
C17 C21 H21 107.8 . . ?
C17 C21 C23 112.14(18) . . ?
C17 C21 C22 110.88(19) . . ?
C23 C21 H21 107.8 . . ?
C22 C21 H21 107.8 . . ?
C22 C21 C23 110.2(2) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.6(2) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 120.0 . . ?
C17 C16 H16 119.4 . . ?
C15 C16 C17 121.3(2) . . ?
C15 C16 H16 119.4 . . ?
N1 C5 C11 112.26(18) . . ?
N1 C5 C4 100.98(16) . . ?
N1 C5 C10 111.18(18) . . ?
C11 C5 C4 111.19(19) . . ?
C10 C5 C11 108.6(2) . . ?
C10 C5 C4 112.53(19) . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C4 H4A 110.0 . . ?
C5 C4 H4B 110.0 . . ?
C5 C4 C3 108.47(17) . . ?
H4A C4 H4B 108.4 . . ?
C3 C4 H4A 110.0 . . ?
C3 C4 H4B 110.0 . . ?
C1 C3 C4 101.12(16) . . ?
C1 C3 C8 108.03(18) . . ?
C1 C3 C6 110.76(19) . . ?
C4 C3 C8 113.60(19) . . ?
C6 C3 C4 113.52(18) . . ?
C6 C3 C8 109.42(17) . . ?
C3 C8 H8A 108.5 . . ?
C3 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 C3 115.0(2) . . ?
C9 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C6 H6A 108.2 . . ?
C3 C6 H6B 108.2 . . ?
H6A C6 H6B 107.4 . . ?
C7 C6 C3 116.18(19) . . ?
C7 C6 H6A 108.2 . . ?
C7 C6 H6B 108.2 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H1SB O1S H1S 109(3) . . ?
H1S O1S H1SA 106(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1S H1S Br1 0.868(18) 2.22(2) 3.045(5) 159(4) .

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 C12 C17 C21 2.1(3) . . . . ?
N1 C12 C17 C16 179.35(18) . . . . ?
N1 C1 C3 C4 14.4(2) . . . . ?
N1 C1 C3 C8 -105.1(2) . . . . ?
N1 C1 C3 C6 135.0(2) . . . . ?
N1 C5 C4 C3 19.8(2) . . . . ?
C19 C18 C13 C12 -113.8(2) . . . . ?
C19 C18 C13 C14 66.0(3) . . . . ?
C18 C13 C12 N1 2.5(3) . . . . ?
C18 C13 C12 C17 179.0(2) . . . . ?
C18 C13 C14 C15 178.4(2) . . . . ?
C13 C12 C17 C21 -174.33(19) . . . . ?
C13 C12 C17 C16 2.9(3) . . . . ?
C13 C14 C15 C16 2.1(3) . . . . ?
C12 N1 C1 C2 3.6(3) . . . . ?
C12 N1 C1 C3 -178.61(19) . . . . ?
C12 N1 C5 C11 -76.4(3) . . . . ?
C12 N1 C5 C4 165.1(2) . . . . ?
C12 N1 C5 C10 45.5(3) . . . . ?
C12 C13 C14 C15 -1.8(3) . . . . ?
C12 C17 C21 C23 -126.6(2) . . . . ?
C12 C17 C21 C22 109.7(2) . . . . ?
C12 C17 C16 C15 -2.6(3) . . . . ?
C1 N1 C12 C13 80.6(3) . . . . ?
C1 N1 C12 C17 -96.0(3) . . . . ?
C1 N1 C5 C11 107.4(2) . . . . ?
C1 N1 C5 C4 -11.1(2) . . . . ?
C1 N1 C5 C10 -130.7(2) . . . . ?
C1 C3 C8 C9 166.7(2) . . . . ?
C1 C3 C6 C7 -64.4(3) . . . . ?
C2 C1 C3 C4 -167.8(2) . . . . ?
C2 C1 C3 C8 72.6(3) . . . . ?
C2 C1 C3 C6 -47.2(3) . . . . ?
C21 C17 C16 C15 174.8(2) . . . . ?
C20 C18 C13 C12 122.5(2) . . . . ?
C20 C18 C13 C14 -57.7(3) . . . . ?
C14 C13 C12 N1 -177.30(19) . . . . ?
C14 C13 C12 C17 -0.8(3) . . . . ?
C14 C15 C16 C17 0.2(3) . . . . ?
C16 C17 C21 C23 56.1(3) . . . . ?
C16 C17 C21 C22 -67.5(3) . . . . ?
C5 N1 C12 C13 -95.3(2) . . . . ?
C5 N1 C12 C17 88.1(3) . . . . ?
C5 N1 C1 C2 180.0(2) . . . . ?
C5 N1 C1 C3 -2.2(3) . . . . ?
C5 C4 C3 C1 -21.1(2) . . . . ?
C5 C4 C3 C8 94.4(2) . . . . ?
C5 C4 C3 C6 -139.7(2) . . . . ?
C11 C5 C4 C3 -99.4(2) . . . . ?
C4 C3 C8 C9 55.4(3) . . . . ?
C4 C3 C6 C7 48.6(3) . . . . ?
C8 C3 C6 C7 176.63(19) . . . . ?
C10 C5 C4 C3 138.5(2) . . . . ?
C6 C3 C8 C9 -72.6(3) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 991467'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_gb_jlq3
_audit_creation_date             2014-03-12
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.02.28 svn.r2899 for OlexSys, GUI svn.r4781)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H70 N2, 2(Br3)'
_chemical_formula_sum            'C46 H70 Br6 N2'
_chemical_formula_weight         1130.50
_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'
Br Br -0.2901 2.4595 '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                   14.2658(9)
_cell_length_b                   19.7423(12)
_cell_length_c                   17.2861(13)
_cell_angle_alpha                90
_cell_angle_beta                 104.823(2)
_cell_angle_gamma                90
_cell_volume                     4706.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7447
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.997
_cell_measurement_theta_min      2.377
_shelx_estimated_absorpt_T_max   0.724
_shelx_estimated_absorpt_T_min   0.575
_exptl_absorpt_coefficient_mu    5.151
_exptl_absorpt_correction_T_max  0.0998
_exptl_absorpt_correction_T_min  0.0604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0691 before and 0.0378 after correction.
The Ratio of minimum to maximum transmission is 0.6052.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_colour_primary    Yellow
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.067
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22939
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.513
_diffrn_reflns_theta_min         2.396
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5045
_reflns_number_total             6532
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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    'XT (Sheldrick, 2008)'
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         6532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0263
_refine_ls_restrained_S_all      1.025
_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)+(0.0174P)²+5.4803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0565
_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:
 C18(H18), C21(H21)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.70287(10) 0.67149(7) 0.74596(8) 0.0089(3) Uani 1 1 d . . . . .
C1 C 0.63238(12) 0.71439(8) 0.72822(9) 0.0092(3) Uani 1 1 d . . . . .
C2 C 0.53962(12) 0.70322(8) 0.74434(10) 0.0106(3) Uani 1 1 d . . . . .
C3 C 0.65440(12) 0.77752(8) 0.68617(10) 0.0102(3) Uani 1 1 d . . . . .
C4 C 0.76551(12) 0.77104(8) 0.70019(11) 0.0133(3) Uani 1 1 d . . . . .
H4A H 0.7847 0.7835 0.6509 0.016 Uiso 1 1 calc R . . . .
H4B H 0.7989 0.8019 0.7437 0.016 Uiso 1 1 calc R . . . .
C5 C 0.79449(12) 0.69719(8) 0.72311(10) 0.0114(3) Uani 1 1 d . . . . .
C6 C 0.59785(13) 0.77005(9) 0.59698(10) 0.0144(3) Uani 1 1 d . . . . .
H6A H 0.6172 0.7270 0.5760 0.017 Uiso 1 1 calc R . . . .
H6B H 0.5277 0.7672 0.5938 0.017 Uiso 1 1 calc R . . . .
C7 C 0.61485(14) 0.82829(10) 0.54379(11) 0.0211(4) Uani 1 1 d . . . . .
H7A H 0.5905 0.8706 0.5611 0.032 Uiso 1 1 calc GR . . . .
H7B H 0.5805 0.8190 0.4881 0.032 Uiso 1 1 calc GR . . . .
H7C H 0.6844 0.8326 0.5481 0.032 Uiso 1 1 calc GR . . . .
C8 C 0.62361(13) 0.84263(8) 0.72244(10) 0.0133(3) Uani 1 1 d . . . . .
H8A H 0.6469 0.8821 0.6974 0.016 Uiso 1 1 calc R . . . .
H8B H 0.5519 0.8447 0.7082 0.016 Uiso 1 1 calc R . . . .
C9 C 0.66069(14) 0.84903(9) 0.81308(11) 0.0185(4) Uani 1 1 d . . . . .
H9A H 0.6366 0.8109 0.8388 0.028 Uiso 1 1 calc GR . . . .
H9B H 0.6375 0.8916 0.8306 0.028 Uiso 1 1 calc GR . . . .
H9C H 0.7317 0.8487 0.8280 0.028 Uiso 1 1 calc GR . . . .
C10 C 0.81184(14) 0.65526(9) 0.65365(11) 0.0174(4) Uani 1 1 d . . . . .
H10A H 0.8210 0.6076 0.6697 0.026 Uiso 1 1 calc GR . . . .
H10B H 0.8699 0.6719 0.6394 0.026 Uiso 1 1 calc GR . . . .
H10C H 0.7557 0.6594 0.6074 0.026 Uiso 1 1 calc GR . . . .
C11 C 0.88196(12) 0.69079(9) 0.79444(11) 0.0150(4) Uani 1 1 d . . . . .
H11A H 0.8713 0.7176 0.8391 0.023 Uiso 1 1 calc GR . . . .
H11B H 0.9398 0.7075 0.7798 0.023 Uiso 1 1 calc GR . . . .
H11C H 0.8913 0.6432 0.8105 0.023 Uiso 1 1 calc GR . . . .
C12 C 0.69881(12) 0.60428(8) 0.78064(10) 0.0096(3) Uani 1 1 d . . . . .
C13 C 0.66679(12) 0.55011(8) 0.72776(10) 0.0119(3) Uani 1 1 d . . . . .
C14 C 0.67201(13) 0.48568(9) 0.76222(11) 0.0161(4) Uani 1 1 d . . . . .
H14 H 0.6509 0.4476 0.7288 0.019 Uiso 1 1 calc R . . . .
C15 C 0.70696(13) 0.47613(9) 0.84331(11) 0.0174(4) Uani 1 1 d . . . . .
H15 H 0.7113 0.4316 0.8648 0.021 Uiso 1 1 calc R . . . .
C16 C 0.73585(13) 0.53079(9) 0.89396(11) 0.0150(3) Uani 1 1 d . . . . .
H16 H 0.7590 0.5234 0.9499 0.018 Uiso 1 1 calc R . . . .
C17 C 0.73138(12) 0.59684(8) 0.86387(10) 0.0114(3) Uani 1 1 d . . . . .
C18 C 0.62118(13) 0.55820(9) 0.63875(10) 0.0144(3) Uani 1 1 d . . . . .
H18 H 0.6297 0.6063 0.6238 0.017 Uiso 1 1 calc R . . . .
C19 C 0.51196(13) 0.54337(10) 0.62077(12) 0.0206(4) Uani 1 1 d . . . . .
H19A H 0.5021 0.4958 0.6327 0.031 Uiso 1 1 calc GR . . . .
H19B H 0.4816 0.5524 0.5641 0.031 Uiso 1 1 calc GR . . . .
H19C H 0.4826 0.5725 0.6540 0.031 Uiso 1 1 calc GR . . . .
C20 C 0.66804(14) 0.51219(10) 0.58757(11) 0.0213(4) Uani 1 1 d . . . . .
H20A H 0.7385 0.5185 0.6032 0.032 Uiso 1 1 calc GR . . . .
H20B H 0.6429 0.5239 0.5310 0.032 Uiso 1 1 calc GR . . . .
H20C H 0.6526 0.4648 0.5959 0.032 Uiso 1 1 calc GR . . . .
C21 C 0.75596(13) 0.65566(8) 0.92241(10) 0.0127(3) Uani 1 1 d . . . . .
H21 H 0.7573 0.6981 0.8911 0.015 Uiso 1 1 calc R . . . .
C22 C 0.67808(14) 0.66359(9) 0.96871(11) 0.0175(4) Uani 1 1 d . . . . .
H22A H 0.6154 0.6732 0.9311 0.026 Uiso 1 1 calc GR . . . .
H22B H 0.6957 0.7011 1.0069 0.026 Uiso 1 1 calc GR . . . .
H22C H 0.6734 0.6216 0.9977 0.026 Uiso 1 1 calc GR . . . .
C23 C 0.85604(13) 0.64621(9) 0.98063(11) 0.0185(4) Uani 1 1 d . . . . .
H23A H 0.8534 0.6089 1.0174 0.028 Uiso 1 1 calc GR . . . .
H23B H 0.8749 0.6880 1.0113 0.028 Uiso 1 1 calc GR . . . .
H23C H 0.9038 0.6357 0.9504 0.028 Uiso 1 1 calc GR . . . .
Br1 Br 0.5000 0.34669(2) 0.7500 0.02063(7) Uani 1 2 d S T P . .
Br2 Br 0.47205(2) 0.34287(2) 0.59816(2) 0.03157(6) Uani 1 1 d . . . . .
Br3 Br 0.97744(2) 0.51229(2) 0.59869(2) 0.02436(5) Uani 1 1 d . . . . .
Br4 Br 1.0000 0.51215(2) 0.7500 0.01721(6) Uani 1 2 d S T P . .


_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 C1 1.290(2) . ?
N1 C5 1.545(2) . ?
N1 C12 1.463(2) . ?
C1 C2 1.437(2) . ?
C1 C3 1.516(2) . ?
C2 C2 1.196(3) 2_656 ?
C3 C4 1.546(2) . ?
C3 C6 1.553(2) . ?
C3 C8 1.542(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.539(2) . ?
C5 C10 1.530(2) . ?
C5 C11 1.519(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.530(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.525(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
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 C13 1.405(2) . ?
C12 C17 1.402(2) . ?
C13 C14 1.398(2) . ?
C13 C18 1.518(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.399(2) . ?
C17 C21 1.521(2) . ?
C18 H18 1.0000 . ?
C18 C19 1.537(2) . ?
C18 C20 1.535(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.534(2) . ?
C21 C23 1.533(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
Br1 Br2 2.5531(3) 2_656 ?
Br1 Br2 2.5531(3) . ?
Br3 Br4 2.5523(3) . ?
Br4 Br3 2.5522(3) 2_756 ?

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
C1 N1 C5 112.49(13) . . ?
C1 N1 C12 125.62(14) . . ?
C12 N1 C5 121.84(13) . . ?
N1 C1 C2 123.60(15) . . ?
N1 C1 C3 114.15(14) . . ?
C2 C1 C3 122.22(14) . . ?
C2 C2 C1 170.99(10) 2_656 . ?
C1 C3 C4 100.77(13) . . ?
C1 C3 C6 106.21(13) . . ?
C1 C3 C8 112.02(13) . . ?
C4 C3 C6 113.51(14) . . ?
C8 C3 C4 113.10(14) . . ?
C8 C3 C6 110.66(13) . . ?
C3 C4 H4A 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
C5 C4 C3 108.40(13) . . ?
C5 C4 H4A 110.0 . . ?
C5 C4 H4B 110.0 . . ?
C4 C5 N1 100.83(12) . . ?
C10 C5 N1 109.89(13) . . ?
C10 C5 C4 113.41(14) . . ?
C11 C5 N1 109.78(13) . . ?
C11 C5 C4 113.49(14) . . ?
C11 C5 C10 109.14(14) . . ?
C3 C6 H6A 108.8 . . ?
C3 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 C3 113.79(14) . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 108.5 . . ?
C3 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 C3 115.25(14) . . ?
C9 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N1 117.65(14) . . ?
C17 C12 N1 118.55(14) . . ?
C17 C12 C13 123.72(15) . . ?
C12 C13 C18 124.26(15) . . ?
C14 C13 C12 116.24(16) . . ?
C14 C13 C18 119.33(15) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.66(16) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.62(16) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.89(17) . . ?
C17 C16 H16 119.6 . . ?
C12 C17 C21 124.21(15) . . ?
C16 C17 C12 116.79(15) . . ?
C16 C17 C21 118.90(15) . . ?
C13 C18 H18 108.2 . . ?
C13 C18 C19 109.53(15) . . ?
C13 C18 C20 112.63(15) . . ?
C19 C18 H18 108.2 . . ?
C20 C18 H18 108.2 . . ?
C20 C18 C19 109.82(14) . . ?
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 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21 108.3 . . ?
C17 C21 C22 110.52(14) . . ?
C17 C21 C23 111.17(14) . . ?
C22 C21 H21 108.3 . . ?
C23 C21 H21 108.2 . . ?
C23 C21 C22 110.30(15) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Br2 Br1 Br2 176.610(14) . 2_656 ?
Br3 Br4 Br3 179.881(14) 2_756 . ?

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 C1 C3 C4 -13.03(18) . . . . ?
N1 C1 C3 C6 105.53(16) . . . . ?
N1 C1 C3 C8 -133.55(15) . . . . ?
N1 C12 C13 C14 174.42(14) . . . . ?
N1 C12 C13 C18 -10.3(2) . . . . ?
N1 C12 C17 C16 -173.52(14) . . . . ?
N1 C12 C17 C21 10.2(2) . . . . ?
C1 N1 C5 C4 8.96(17) . . . . ?
C1 N1 C5 C10 -111.00(16) . . . . ?
C1 N1 C5 C11 128.96(15) . . . . ?
C1 N1 C12 C13 87.7(2) . . . . ?
C1 N1 C12 C17 -95.5(2) . . . . ?
C1 C3 C4 C5 18.06(16) . . . . ?
C1 C3 C6 C7 -177.50(15) . . . . ?
C1 C3 C8 C9 51.3(2) . . . . ?
C2 C1 C3 C4 168.70(15) . . . . ?
C2 C1 C3 C6 -72.74(18) . . . . ?
C2 C1 C3 C8 48.2(2) . . . . ?
C3 C4 C5 N1 -16.71(16) . . . . ?
C3 C4 C5 C10 100.70(16) . . . . ?
C3 C4 C5 C11 -134.02(15) . . . . ?
C4 C3 C6 C7 -67.70(19) . . . . ?
C4 C3 C8 C9 -61.76(19) . . . . ?
C5 N1 C1 C2 -179.04(14) . . . . ?
C5 N1 C1 C3 2.72(19) . . . . ?
C5 N1 C12 C13 -89.58(18) . . . . ?
C5 N1 C12 C17 87.29(18) . . . . ?
C6 C3 C4 C5 -95.06(16) . . . . ?
C6 C3 C8 C9 169.61(14) . . . . ?
C8 C3 C4 C5 137.79(14) . . . . ?
C8 C3 C6 C7 60.71(19) . . . . ?
C12 N1 C1 C2 3.5(3) . . . . ?
C12 N1 C1 C3 -174.77(14) . . . . ?
C12 N1 C5 C4 -173.45(14) . . . . ?
C12 N1 C5 C10 66.60(19) . . . . ?
C12 N1 C5 C11 -53.45(19) . . . . ?
C12 C13 C14 C15 -0.3(3) . . . . ?
C12 C13 C18 C19 -107.36(18) . . . . ?
C12 C13 C18 C20 130.11(17) . . . . ?
C12 C17 C21 C22 107.54(18) . . . . ?
C12 C17 C21 C23 -129.63(17) . . . . ?
C13 C12 C17 C16 3.1(2) . . . . ?
C13 C12 C17 C21 -173.15(16) . . . . ?
C13 C14 C15 C16 1.8(3) . . . . ?
C14 C13 C18 C19 67.8(2) . . . . ?
C14 C13 C18 C20 -54.7(2) . . . . ?
C14 C15 C16 C17 -0.8(3) . . . . ?
C15 C16 C17 C12 -1.5(2) . . . . ?
C15 C16 C17 C21 174.98(16) . . . . ?
C16 C17 C21 C22 -68.7(2) . . . . ?
C16 C17 C21 C23 54.1(2) . . . . ?
C17 C12 C13 C14 -2.3(2) . . . . ?
C17 C12 C13 C18 173.04(16) . . . . ?
C18 C13 C14 C15 -175.82(16) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 991468'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_gb_mm33_0m
_audit_creation_date             2014-03-12
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.02.28 svn.r2899 for OlexSys, GUI svn.r4781)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H70 N2'
_chemical_formula_sum            'C46 H70 N2'
_chemical_formula_weight         651.04
_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'
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      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                   9.5494(5)
_cell_length_b                   12.1924(6)
_cell_length_c                   17.6614(8)
_cell_angle_alpha                86.558(2)
_cell_angle_beta                 84.548(2)
_cell_angle_gamma                76.620(2)
_cell_volume                     1989.92(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8949
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.328
_cell_measurement_theta_min      2.400
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0456 before and 0.0340 after correction.
The Ratio of minimum to maximum transmission is 0.9216.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_colour_primary    Colorless
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.115
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24096
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.364
_diffrn_reflns_theta_min         2.035
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6064
_reflns_number_total             7306
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'XT (Sheldrick, 2008)'
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         7306
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.065
_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)+(0.0434P)²+0.5293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0956
_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:
 C18(H18), C21(H21), C18A(H18A), C21A(H21A)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B), C8(H8A,H8B), C4A(H4AA,H4AB), C6A(H6AA,H6AB),
 C8A(H8AA,H8AB)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C14A(H14A), C15A(H15A), C16A(H16A)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C7A(H7AA,H7AB,H7AC), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,H10F),
 C11A(H11D,H11E,H11F), C19A(H19D,H19E,H19F), C20A(H20D,H20E,H20F), C22A(H22D,
 H22E,H22F), C23A(H23D,H23E,H23F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.09011(10) 0.26334(8) 0.06464(5) 0.0135(2) Uani 1 1 d . . . . .
C1 C 0.07832(12) 0.37811(9) 0.07262(6) 0.0127(2) Uani 1 1 d . . . . .
C2 C 0.02345(12) 0.45937(10) 0.02280(6) 0.0138(2) Uani 1 1 d . . . . .
C3 C 0.13911(13) 0.39803(10) 0.14570(6) 0.0150(3) Uani 1 1 d . . . . .
C4 C 0.19723(14) 0.27654(10) 0.17793(7) 0.0202(3) Uani 1 1 d . . . . .
H4A H 0.3035 0.2617 0.1788 0.024 Uiso 1 1 calc R . . . .
H4B H 0.1547 0.2686 0.2308 0.024 Uiso 1 1 calc R . . . .
C5 C 0.15759(13) 0.19018(10) 0.12780(7) 0.0165(3) Uani 1 1 d . . . . .
C6 C 0.02026(13) 0.47159(10) 0.19826(7) 0.0179(3) Uani 1 1 d . . . . .
H6A H 0.0643 0.4873 0.2438 0.021 Uiso 1 1 calc R . . . .
H6B H -0.0154 0.5447 0.1711 0.021 Uiso 1 1 calc R . . . .
C7 C -0.10839(15) 0.42108(11) 0.22463(8) 0.0260(3) Uani 1 1 d . . . . .
H7A H -0.1489 0.3997 0.1803 0.039 Uiso 1 1 calc GR . . . .
H7B H -0.1822 0.4769 0.2529 0.039 Uiso 1 1 calc GR . . . .
H7C H -0.0770 0.3541 0.2577 0.039 Uiso 1 1 calc GR . . . .
C8 C 0.26261(13) 0.45988(11) 0.12538(7) 0.0201(3) Uani 1 1 d . . . . .
H8A H 0.3320 0.4168 0.0866 0.024 Uiso 1 1 calc R . . . .
H8B H 0.2215 0.5349 0.1020 0.024 Uiso 1 1 calc R . . . .
C9 C 0.34532(16) 0.47649(13) 0.19211(8) 0.0312(3) Uani 1 1 d . . . . .
H9A H 0.4264 0.5102 0.1732 0.047 Uiso 1 1 calc GR . . . .
H9B H 0.3822 0.4033 0.2177 0.047 Uiso 1 1 calc GR . . . .
H9C H 0.2805 0.5266 0.2282 0.047 Uiso 1 1 calc GR . . . .
C10 C 0.05370(15) 0.12581(11) 0.17168(8) 0.0264(3) Uani 1 1 d . . . . .
H10A H -0.0322 0.1796 0.1925 0.040 Uiso 1 1 calc GR . . . .
H10B H 0.1018 0.0802 0.2134 0.040 Uiso 1 1 calc GR . . . .
H10C H 0.0249 0.0764 0.1372 0.040 Uiso 1 1 calc GR . . . .
C11 C 0.29200(15) 0.10306(11) 0.09952(7) 0.0249(3) Uani 1 1 d . . . . .
H11A H 0.2668 0.0580 0.0609 0.037 Uiso 1 1 calc GR . . . .
H11B H 0.3292 0.0534 0.1423 0.037 Uiso 1 1 calc GR . . . .
H11C H 0.3662 0.1419 0.0772 0.037 Uiso 1 1 calc GR . . . .
C12 C 0.05817(12) 0.22740(9) -0.00634(6) 0.0134(2) Uani 1 1 d . . . . .
C13 C -0.08076(13) 0.20981(10) -0.01401(7) 0.0157(3) Uani 1 1 d . . . . .
C14 C -0.11207(14) 0.18216(10) -0.08497(7) 0.0199(3) Uani 1 1 d . . . . .
H14 H -0.2045 0.1685 -0.0906 0.024 Uiso 1 1 calc R . . . .
C15 C -0.01192(14) 0.17414(11) -0.14733(7) 0.0210(3) Uani 1 1 d . . . . .
H15 H -0.0354 0.1550 -0.1952 0.025 Uiso 1 1 calc R . . . .
C16 C 0.12294(13) 0.19424(10) -0.13972(7) 0.0187(3) Uani 1 1 d . . . . .
H16 H 0.1914 0.1892 -0.1828 0.022 Uiso 1 1 calc R . . . .
C17 C 0.16001(13) 0.22177(9) -0.07001(7) 0.0151(2) Uani 1 1 d . . . . .
C18 C -0.19876(13) 0.22516(10) 0.05116(7) 0.0187(3) Uani 1 1 d . . . . .
H18 H -0.1550 0.2395 0.0978 0.022 Uiso 1 1 calc R . . . .
C19 C -0.32158(14) 0.32753(12) 0.03594(8) 0.0261(3) Uani 1 1 d . . . . .
H19A H -0.2827 0.3954 0.0278 0.039 Uiso 1 1 calc GR . . . .
H19B H -0.3938 0.3369 0.0798 0.039 Uiso 1 1 calc GR . . . .
H19C H -0.3668 0.3158 -0.0095 0.039 Uiso 1 1 calc GR . . . .
C20 C -0.25786(15) 0.11871(12) 0.06770(8) 0.0270(3) Uani 1 1 d . . . . .
H20A H -0.3112 0.1073 0.0252 0.040 Uiso 1 1 calc GR . . . .
H20B H -0.3227 0.1274 0.1145 0.040 Uiso 1 1 calc GR . . . .
H20C H -0.1775 0.0533 0.0740 0.040 Uiso 1 1 calc GR . . . .
C21 C 0.30718(13) 0.24890(10) -0.06648(7) 0.0179(3) Uani 1 1 d . . . . .
H21 H 0.3185 0.2606 -0.0120 0.021 Uiso 1 1 calc R . . . .
C22 C 0.31770(14) 0.35786(11) -0.11198(7) 0.0229(3) Uani 1 1 d . . . . .
H22A H 0.3070 0.3487 -0.1657 0.034 Uiso 1 1 calc GR . . . .
H22B H 0.4119 0.3745 -0.1070 0.034 Uiso 1 1 calc GR . . . .
H22C H 0.2409 0.4202 -0.0924 0.034 Uiso 1 1 calc GR . . . .
C23 C 0.43032(14) 0.15083(11) -0.09363(8) 0.0246(3) Uani 1 1 d . . . . .
H23A H 0.4233 0.0823 -0.0630 0.037 Uiso 1 1 calc GR . . . .
H23B H 0.5233 0.1692 -0.0880 0.037 Uiso 1 1 calc GR . . . .
H23C H 0.4230 0.1384 -0.1473 0.037 Uiso 1 1 calc GR . . . .
N1A N 0.55152(10) 0.23184(8) 0.46883(5) 0.0139(2) Uani 1 1 d . . . . .
C1A C 0.52711(12) 0.03924(10) 0.48425(6) 0.0139(2) Uani 1 1 d . . . . .
C2A C 0.58906(12) 0.11885(9) 0.45052(6) 0.0130(2) Uani 1 1 d . . . . .
C3A C 0.71521(12) 0.09838(10) 0.38955(6) 0.0143(2) Uani 1 1 d . . . . .
C4A C 0.75052(13) 0.21617(10) 0.37641(7) 0.0176(3) Uani 1 1 d . . . . .
H4AA H 0.8502 0.2121 0.3894 0.021 Uiso 1 1 calc R . . . .
H4AB H 0.7444 0.2405 0.3221 0.021 Uiso 1 1 calc R . . . .
C5A C 0.64272(13) 0.30264(10) 0.42647(7) 0.0170(3) Uani 1 1 d . . . . .
C6A C 0.83962(13) 0.01012(10) 0.42285(7) 0.0183(3) Uani 1 1 d . . . . .
H6AA H 0.8623 0.0391 0.4703 0.022 Uiso 1 1 calc R . . . .
H6AB H 0.8050 -0.0595 0.4368 0.022 Uiso 1 1 calc R . . . .
C7A C 0.97901(13) -0.02123(12) 0.37129(7) 0.0241(3) Uani 1 1 d . . . . .
H7AA H 0.9612 -0.0584 0.3266 0.036 Uiso 1 1 calc GR . . . .
H7AB H 1.0529 -0.0727 0.3993 0.036 Uiso 1 1 calc GR . . . .
H7AC H 1.0125 0.0472 0.3548 0.036 Uiso 1 1 calc GR . . . .
C8A C 0.67527(13) 0.05370(10) 0.31651(7) 0.0170(3) Uani 1 1 d . . . . .
H8AA H 0.7601 0.0441 0.2786 0.020 Uiso 1 1 calc R . . . .
H8AB H 0.6553 -0.0218 0.3287 0.020 Uiso 1 1 calc R . . . .
C9A C 0.54578(14) 0.12759(11) 0.27998(7) 0.0221(3) Uani 1 1 d . . . . .
H9AA H 0.5234 0.0890 0.2371 0.033 Uiso 1 1 calc GR . . . .
H9AB H 0.5685 0.1995 0.2616 0.033 Uiso 1 1 calc GR . . . .
H9AC H 0.4622 0.1419 0.3177 0.033 Uiso 1 1 calc GR . . . .
C10A C 0.72202(15) 0.35746(12) 0.47938(8) 0.0272(3) Uani 1 1 d . . . . .
H10D H 0.6517 0.4026 0.5160 0.041 Uiso 1 1 calc GR . . . .
H10E H 0.7764 0.4063 0.4493 0.041 Uiso 1 1 calc GR . . . .
H10F H 0.7888 0.2986 0.5068 0.041 Uiso 1 1 calc GR . . . .
C11A C 0.55262(15) 0.39707(11) 0.37874(8) 0.0275(3) Uani 1 1 d . . . . .
H11D H 0.5087 0.3641 0.3404 0.041 Uiso 1 1 calc GR . . . .
H11E H 0.6149 0.4441 0.3534 0.041 Uiso 1 1 calc GR . . . .
H11F H 0.4765 0.4435 0.4119 0.041 Uiso 1 1 calc GR . . . .
C12A C 0.44039(12) 0.26708(9) 0.52875(6) 0.0135(2) Uani 1 1 d . . . . .
C13A C 0.47401(13) 0.25589(10) 0.60515(7) 0.0156(3) Uani 1 1 d . . . . .
C14A C 0.36251(14) 0.28667(10) 0.66201(7) 0.0200(3) Uani 1 1 d . . . . .
H14A H 0.3847 0.2821 0.7136 0.024 Uiso 1 1 calc R . . . .
C15A C 0.22011(14) 0.32376(11) 0.64527(7) 0.0213(3) Uani 1 1 d . . . . .
H15A H 0.1457 0.3446 0.6849 0.026 Uiso 1 1 calc R . . . .
C16A C 0.18743(13) 0.33009(10) 0.57047(7) 0.0193(3) Uani 1 1 d . . . . .
H16A H 0.0895 0.3542 0.5591 0.023 Uiso 1 1 calc R . . . .
C17A C 0.29471(13) 0.30189(10) 0.51126(7) 0.0153(3) Uani 1 1 d . . . . .
C18A C 0.62514(13) 0.20496(10) 0.62921(7) 0.0176(3) Uani 1 1 d . . . . .
H18A H 0.6923 0.1896 0.5821 0.021 Uiso 1 1 calc R . . . .
C19A C 0.62816(14) 0.09273(11) 0.67346(7) 0.0212(3) Uani 1 1 d . . . . .
H19D H 0.5600 0.1054 0.7189 0.032 Uiso 1 1 calc GR . . . .
H19E H 0.7258 0.0609 0.6887 0.032 Uiso 1 1 calc GR . . . .
H19F H 0.6006 0.0400 0.6411 0.032 Uiso 1 1 calc GR . . . .
C20A C 0.67962(15) 0.28515(12) 0.67701(8) 0.0261(3) Uani 1 1 d . . . . .
H20D H 0.6718 0.3583 0.6496 0.039 Uiso 1 1 calc GR . . . .
H20E H 0.7808 0.2530 0.6861 0.039 Uiso 1 1 calc GR . . . .
H20F H 0.6211 0.2954 0.7258 0.039 Uiso 1 1 calc GR . . . .
C21A C 0.25013(13) 0.30328(10) 0.43088(7) 0.0178(3) Uani 1 1 d . . . . .
H21A H 0.3398 0.2908 0.3953 0.021 Uiso 1 1 calc R . . . .
C22A C 0.17464(14) 0.20723(11) 0.42185(7) 0.0213(3) Uani 1 1 d . . . . .
H22D H 0.2399 0.1348 0.4337 0.032 Uiso 1 1 calc GR . . . .
H22E H 0.1489 0.2086 0.3693 0.032 Uiso 1 1 calc GR . . . .
H22F H 0.0869 0.2169 0.4567 0.032 Uiso 1 1 calc GR . . . .
C23A C 0.15319(15) 0.41652(11) 0.40798(8) 0.0263(3) Uani 1 1 d . . . . .
H23D H 0.0623 0.4291 0.4404 0.039 Uiso 1 1 calc GR . . . .
H23E H 0.1329 0.4158 0.3547 0.039 Uiso 1 1 calc GR . . . .
H23F H 0.2023 0.4773 0.4141 0.039 Uiso 1 1 calc GR . . . .


_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 C1 1.3923(15) . ?
N1 C5 1.4854(15) . ?
N1 C12 1.4342(14) . ?
C1 C2 1.3316(16) . ?
C1 C3 1.5189(16) . ?
C2 C2 1.264(2) 2_565 ?
C3 C4 1.5506(16) . ?
C3 C6 1.5436(16) . ?
C3 C8 1.5450(16) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.5479(16) . ?
C5 C10 1.5303(17) . ?
C5 C11 1.5284(17) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.5206(18) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.5276(18) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
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 C13 1.4120(16) . ?
C12 C17 1.4092(16) . ?
C13 C14 1.3936(17) . ?
C13 C18 1.5204(17) . ?
C14 H14 0.9500 . ?
C14 C15 1.3809(18) . ?
C15 H15 0.9500 . ?
C15 C16 1.3854(18) . ?
C16 H16 0.9500 . ?
C16 C17 1.3933(17) . ?
C17 C21 1.5241(16) . ?
C18 H18 1.0000 . ?
C18 C19 1.5323(18) . ?
C18 C20 1.5331(17) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.5294(17) . ?
C21 C23 1.5341(17) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
N1A C2A 1.3906(15) . ?
N1A C5A 1.4866(15) . ?
N1A C12A 1.4356(15) . ?
C1A C1A 1.266(2) 2_656 ?
C1A C2A 1.3328(16) . ?
C2A C3A 1.5231(16) . ?
C3A C4A 1.5489(16) . ?
C3A C6A 1.5428(17) . ?
C3A C8A 1.5430(16) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.5459(16) . ?
C5A C10A 1.5287(17) . ?
C5A C11A 1.5295(18) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C7A 1.5242(17) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C9A 1.5241(17) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A C13A 1.4080(16) . ?
C12A C17A 1.4155(17) . ?
C13A C14A 1.3928(17) . ?
C13A C18A 1.5229(17) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.3845(18) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.3797(18) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.3922(17) . ?
C17A C21A 1.5183(16) . ?
C18A H18A 1.0000 . ?
C18A C19A 1.5303(17) . ?
C18A C20A 1.5352(17) . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21A 1.0000 . ?
C21A C22A 1.5334(17) . ?
C21A C23A 1.5295(18) . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?

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
C1 N1 C5 114.23(9) . . ?
C1 N1 C12 118.17(9) . . ?
C12 N1 C5 126.86(9) . . ?
N1 C1 C3 110.56(9) . . ?
C2 C1 N1 124.97(10) . . ?
C2 C1 C3 124.46(10) . . ?
C2 C2 C1 176.07(16) 2_565 . ?
C1 C3 C4 102.81(9) . . ?
C1 C3 C6 110.18(9) . . ?
C1 C3 C8 108.65(9) . . ?
C6 C3 C4 114.43(10) . . ?
C6 C3 C8 109.17(10) . . ?
C8 C3 C4 111.34(10) . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 C3 109.87(9) . . ?
C5 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
N1 C5 C4 102.27(9) . . ?
N1 C5 C10 112.26(10) . . ?
N1 C5 C11 112.13(10) . . ?
C10 C5 C4 111.67(10) . . ?
C11 C5 C4 111.14(10) . . ?
C11 C5 C10 107.42(10) . . ?
C3 C6 H6A 108.4 . . ?
C3 C6 H6B 108.4 . . ?
H6A C6 H6B 107.4 . . ?
C7 C6 C3 115.58(10) . . ?
C7 C6 H6A 108.4 . . ?
C7 C6 H6B 108.4 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 108.4 . . ?
C3 C8 H8B 108.4 . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 C3 115.30(10) . . ?
C9 C8 H8A 108.4 . . ?
C9 C8 H8B 108.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N1 119.58(10) . . ?
C17 C12 N1 119.69(10) . . ?
C17 C12 C13 120.37(10) . . ?
C12 C13 C18 122.41(10) . . ?
C14 C13 C12 118.46(11) . . ?
C14 C13 C18 119.07(11) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.53(11) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.61(11) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.19(11) . . ?
C17 C16 H16 119.4 . . ?
C12 C17 C21 122.66(10) . . ?
C16 C17 C12 118.78(11) . . ?
C16 C17 C21 118.52(10) . . ?
C13 C18 H18 107.6 . . ?
C13 C18 C19 111.48(10) . . ?
C13 C18 C20 111.76(10) . . ?
C19 C18 H18 107.6 . . ?
C19 C18 C20 110.50(11) . . ?
C20 C18 H18 107.6 . . ?
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 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21 107.7 . . ?
C17 C21 C22 111.45(10) . . ?
C17 C21 C23 111.51(10) . . ?
C22 C21 H21 107.7 . . ?
C22 C21 C23 110.62(10) . . ?
C23 C21 H21 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C2A N1A C5A 114.23(9) . . ?
C2A N1A C12A 119.00(9) . . ?
C12A N1A C5A 126.58(9) . . ?
C1A C1A C2A 177.74(16) 2_656 . ?
N1A C2A C3A 110.43(9) . . ?
C1A C2A N1A 124.46(10) . . ?
C1A C2A C3A 125.05(10) . . ?
C2A C3A C4A 102.94(9) . . ?
C2A C3A C6A 107.44(9) . . ?
C2A C3A C8A 112.04(9) . . ?
C6A C3A C4A 112.44(10) . . ?
C8A C3A C4A 112.57(9) . . ?
C8A C3A C6A 109.21(9) . . ?
C3A C4A H4AA 109.7 . . ?
C3A C4A H4AB 109.7 . . ?
H4AA C4A H4AB 108.2 . . ?
C5A C4A C3A 109.88(9) . . ?
C5A C4A H4AA 109.7 . . ?
C5A C4A H4AB 109.7 . . ?
N1A C5A C4A 102.47(9) . . ?
N1A C5A C10A 112.38(10) . . ?
N1A C5A C11A 111.45(10) . . ?
C10A C5A C4A 110.91(10) . . ?
C10A C5A C11A 107.61(11) . . ?
C11A C5A C4A 112.06(10) . . ?
C3A C6A H6AA 108.2 . . ?
C3A C6A H6AB 108.2 . . ?
H6AA C6A H6AB 107.4 . . ?
C7A C6A C3A 116.18(10) . . ?
C7A C6A H6AA 108.2 . . ?
C7A C6A H6AB 108.2 . . ?
C6A C7A H7AA 109.5 . . ?
C6A C7A H7AB 109.5 . . ?
C6A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C3A C8A H8AA 108.4 . . ?
C3A C8A H8AB 108.4 . . ?
H8AA C8A H8AB 107.4 . . ?
C9A C8A C3A 115.58(10) . . ?
C9A C8A H8AA 108.4 . . ?
C9A C8A H8AB 108.4 . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C5A C10A H10D 109.5 . . ?
C5A C10A H10E 109.5 . . ?
C5A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C5A C11A H11D 109.5 . . ?
C5A C11A H11E 109.5 . . ?
C5A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C13A C12A N1A 120.19(10) . . ?
C13A C12A C17A 120.01(10) . . ?
C17A C12A N1A 119.46(10) . . ?
C12A C13A C18A 123.20(10) . . ?
C14A C13A C12A 118.63(11) . . ?
C14A C13A C18A 118.06(11) . . ?
C13A C14A H14A 119.2 . . ?
C15A C14A C13A 121.66(11) . . ?
C15A C14A H14A 119.2 . . ?
C14A C15A H15A 120.3 . . ?
C16A C15A C14A 119.31(11) . . ?
C16A C15A H15A 120.3 . . ?
C15A C16A H16A 119.3 . . ?
C15A C16A C17A 121.49(11) . . ?
C17A C16A H16A 119.3 . . ?
C12A C17A C21A 122.49(10) . . ?
C16A C17A C12A 118.78(11) . . ?
C16A C17A C21A 118.64(11) . . ?
C13A C18A H18A 108.1 . . ?
C13A C18A C19A 110.25(10) . . ?
C13A C18A C20A 112.23(10) . . ?
C19A C18A H18A 108.1 . . ?
C19A C18A C20A 110.01(10) . . ?
C20A C18A H18A 108.1 . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C18A C20A H20D 109.5 . . ?
C18A C20A H20E 109.5 . . ?
C18A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C17A C21A H21A 107.8 . . ?
C17A C21A C22A 110.86(10) . . ?
C17A C21A C23A 112.14(10) . . ?
C22A C21A H21A 107.8 . . ?
C23A C21A H21A 107.8 . . ?
C23A C21A C22A 110.14(10) . . ?
C21A C22A H22D 109.5 . . ?
C21A C22A H22E 109.5 . . ?
C21A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C21A C23A H23D 109.5 . . ?
C21A C23A H23E 109.5 . . ?
C21A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?

_database_code_depnum_ccdc_archive 'CCDC 991469'
