# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

  
data_rm104
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C53 H36 N2'
_chemical_formula_weight          700.84
 
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'
 'N'  'N'   0.0311   0.0180
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting           'Triclinic'
_symmetry_space_group_name_H-M   'P -1'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    9.4281(9)
_cell_length_b                    12.0240(11)
_cell_length_c                    21.1941(14)
_cell_angle_alpha                 75.876(7)
_cell_angle_beta                  86.942(7)
_cell_angle_gamma                 74.587(8)
_cell_volume                      2246.0(3)
_cell_formula_units_Z             2
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used   2165
_cell_measurement_theta_min     3.9278
_cell_measurement_theta_max     72.1515
 
_exptl_crystal_description        block
_exptl_crystal_colour             colorless
_exptl_crystal_size_max           0.23
_exptl_crystal_size_mid           0.18
_exptl_crystal_size_min           0.13
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.036
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              736
_exptl_absorpt_coefficient_mu     0.457
_exptl_absorpt_correction_T_min   0.9021
_exptl_absorpt_correction_T_max   0.9430
_exptl_absorpt_correction_type            'multi-scan'
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
 
_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      1.5418
_diffrn_radiation_type            CuK\a
_diffrn_radiation_source          'Micro-Focus (Cu) X-ray Source'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method        'ω/q-scan'
_diffrn_detector_area_resol_mean  15.9948
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             15850
_diffrn_reflns_av_R_equivalents   0.0359
_diffrn_reflns_av_sigmaI/netI     0.0628
_diffrn_reflns_limit_h_min        -7
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -25
_diffrn_reflns_limit_l_max        25
_diffrn_reflns_theta_min          3.93
_diffrn_reflns_theta_max          69.99
_reflns_number_total              8450
_reflns_number_gt                 2818
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction         'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Ortep3'
_computing_publication_material   'Shelx97'
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     riding
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.0026(7)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          8450
_refine_ls_number_parameters      497
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1769
_refine_ls_R_factor_gt            0.1049
_refine_ls_wR_factor_ref          0.3809
_refine_ls_wR_factor_gt           0.3342
_refine_ls_goodness_of_fit_ref    0.942
_refine_ls_restrained_S_all       0.942
_refine_ls_shift/su_max           0.002
_refine_ls_shift/su_mean          0.000
 
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_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
N1 N 0.5364(4) 0.7147(4) 0.28936(17) 0.0956(12) Uani 1 1 d . . .
N2 N 0.6623(4) 0.5348(4) 0.28596(19) 0.1007(13) Uani 1 1 d . . .
C1 C 0.6173(6) 0.6067(5) 0.3236(2) 0.0997(15) Uani 1 1 d . . .
C2 C 0.5273(5) 0.7093(5) 0.22467(19) 0.0884(13) Uani 1 1 d . . .
C3 C 0.6063(6) 0.5960(5) 0.2241(2) 0.0994(15) Uani 1 1 d . . .
C4 C 0.6303(6) 0.5531(5) 0.1655(2) 0.0966(14) Uani 1 1 d . . .
C5 C 0.7036(7) 0.4403(6) 0.1648(3) 0.1193(18) Uani 1 1 d . . .
H5 H 0.7419 0.3877 0.2037 0.143 Uiso 1 1 calc R . .
C6 C 0.7236(8) 0.4004(7) 0.1075(4) 0.145(2) Uani 1 1 d . . .
H6 H 0.7758 0.3230 0.1074 0.174 Uiso 1 1 calc R . .
C7 C 0.6627(9) 0.4804(9) 0.0511(4) 0.139(2) Uani 1 1 d . . .
H7 H 0.6700 0.4550 0.0127 0.167 Uiso 1 1 calc R . .
C8 C 0.5942(8) 0.5923(8) 0.0501(3) 0.131(2) Uani 1 1 d . . .
H8 H 0.5628 0.6441 0.0101 0.157 Uiso 1 1 calc R . .
C9 C 0.5657(6) 0.6380(6) 0.1074(2) 0.1040(16) Uani 1 1 d . . .
C10 C 0.4875(5) 0.7601(5) 0.1087(2) 0.0931(14) Uani 1 1 d . . .
C11 C 0.4283(6) 0.8460(6) 0.0518(2) 0.1107(18) Uani 1 1 d . . .
H11 H 0.4415 0.8235 0.0124 0.133 Uiso 1 1 calc R . .
C12 C 0.3556(7) 0.9559(7) 0.0510(3) 0.131(2) Uani 1 1 d . . .
H12 H 0.3226 1.0094 0.0117 0.158 Uiso 1 1 calc R . .
C13 C 0.3273(6) 0.9933(5) 0.1098(3) 0.1170(18) Uani 1 1 d . . .
H13 H 0.2730 1.0703 0.1095 0.140 Uiso 1 1 calc R . .
C14 C 0.3804(6) 0.9150(5) 0.1674(2) 0.1051(16) Uani 1 1 d . . .
H14 H 0.3630 0.9392 0.2062 0.126 Uiso 1 1 calc R . .
C15 C 0.4644(5) 0.7934(5) 0.1678(2) 0.0898(14) Uani 1 1 d . . .
C16 C 0.4706(7) 0.8191(6) 0.3148(3) 0.1115(18) Uani 1 1 d . . .
C17 C 0.5534(10) 0.8999(9) 0.3123(4) 0.160(3) Uani 1 1 d . . .
H17 H 0.6490 0.8869 0.2967 0.191 Uiso 1 1 calc R . .
C18 C 0.485(2) 1.0039(11) 0.3350(6) 0.230(6) Uani 1 1 d . . .
H18 H 0.5344 1.0618 0.3334 0.276 Uiso 1 1 calc R . .
C19 C 0.3481(17) 1.0173(17) 0.3586(8) 0.227(7) Uani 1 1 d . . .
H19 H 0.3052 1.0839 0.3746 0.273 Uiso 1 1 calc R . .
C20 C 0.2729(14) 0.9391(12) 0.3600(5) 0.189(5) Uani 1 1 d . . .
H20 H 0.1780 0.9522 0.3764 0.227 Uiso 1 1 calc R . .
C21 C 0.3327(8) 0.8360(6) 0.3371(3) 0.1223(19) Uani 1 1 d . . .
H21 H 0.2784 0.7816 0.3374 0.147 Uiso 1 1 calc R . .
C22 C 0.6601(6) 0.5716(5) 0.3928(2) 0.1132(18) Uani 1 1 d . . .
C23 C 0.7743(8) 0.4743(7) 0.4130(3) 0.164(3) Uani 1 1 d . . .
H23 H 0.8246 0.4341 0.3828 0.197 Uiso 1 1 calc R . .
C24 C 0.8170(9) 0.4343(8) 0.4778(4) 0.190(4) Uani 1 1 d . . .
H24 H 0.8910 0.3642 0.4898 0.228 Uiso 1 1 calc R . .
C25 C 0.7590(7) 0.4897(6) 0.5246(2) 0.120(2) Uani 1 1 d . . .
C26 C 0.6465(8) 0.5916(7) 0.5032(3) 0.159(3) Uani 1 1 d . . .
H26 H 0.6027 0.6362 0.5326 0.191 Uiso 1 1 calc R . .
C27 C 0.5980(8) 0.6285(7) 0.4393(3) 0.158(3) Uani 1 1 d . . .
H27 H 0.5192 0.6954 0.4277 0.189 Uiso 1 1 calc R . .
C28 C 0.8063(6) 0.4489(6) 0.5929(2) 0.121(2) Uani 1 1 d . . .
C29 C 0.9544(7) 0.3762(6) 0.6099(3) 0.146(3) Uani 1 1 d . . .
H29 H 1.0196 0.3573 0.5773 0.175 Uiso 1 1 calc R . .
C30 C 0.9987(6) 0.3355(6) 0.6730(2) 0.125(2) Uani 1 1 d . . .
H30 H 1.0943 0.2889 0.6828 0.150 Uiso 1 1 calc R . .
C31 C 0.9043(6) 0.3617(5) 0.7241(2) 0.1065(17) Uani 1 1 d . . .
C32 C 0.7639(5) 0.4275(5) 0.7078(2) 0.1005(15) Uani 1 1 d . . .
H32 H 0.6979 0.4445 0.7405 0.121 Uiso 1 1 calc R . .
C33 C 0.7178(6) 0.4697(5) 0.6435(2) 0.1136(18) Uani 1 1 d . . .
H33 H 0.6211 0.5145 0.6346 0.136 Uiso 1 1 calc R . .
C34 C 0.9598(5) 0.3112(5) 0.7932(2) 0.0988(15) Uani 1 1 d . . .
C35 C 0.9297(5) 0.3719(5) 0.8388(2) 0.0970(15) Uani 1 1 d . . .
C36 C 1.0517(5) 0.1832(5) 0.8070(2) 0.0934(14) Uani 1 1 d . . .
C37 C 1.0049(7) 0.0978(7) 0.7863(3) 0.124(2) Uani 1 1 d . . .
H37 H 0.9143 0.1182 0.7652 0.149 Uiso 1 1 calc R . .
C38 C 1.0924(10) -0.0178(7) 0.7968(3) 0.144(2) Uani 1 1 d . . .
H38 H 1.0637 -0.0740 0.7807 0.173 Uiso 1 1 calc R . .
C39 C 1.2234(9) -0.0486(7) 0.8316(4) 0.143(2) Uani 1 1 d . . .
H39 H 1.2817 -0.1264 0.8402 0.172 Uiso 1 1 calc R . .
C40 C 1.2662(7) 0.0356(7) 0.8531(3) 0.123(2) Uani 1 1 d . . .
H40 H 1.3536 0.0149 0.8767 0.147 Uiso 1 1 calc R . .
C41 C 1.1820(6) 0.1490(6) 0.8405(2) 0.1053(16) Uani 1 1 d . . .
H41 H 1.2139 0.2054 0.8550 0.126 Uiso 1 1 calc R . .
C42 C 0.9632(5) 0.3152(4) 0.9084(2) 0.0925(14) Uani 1 1 d . . .
C43 C 0.9162(6) 0.2182(5) 0.9407(2) 0.1054(16) Uani 1 1 d . . .
H43 H 0.8680 0.1823 0.9175 0.127 Uiso 1 1 calc R . .
C44 C 0.9389(7) 0.1728(5) 1.0065(3) 0.1134(18) Uani 1 1 d . . .
H44 H 0.9020 0.1090 1.0274 0.136 Uiso 1 1 calc R . .
C45 C 1.0136(8) 0.2191(7) 1.0412(3) 0.129(2) Uani 1 1 d . . .
H45 H 1.0341 0.1842 1.0851 0.155 Uiso 1 1 calc R . .
C46 C 1.0584(7) 0.3163(7) 1.0119(3) 0.129(2) Uani 1 1 d . . .
H46 H 1.1084 0.3491 1.0361 0.154 Uiso 1 1 calc R . .
C47 C 1.0315(6) 0.3684(5) 0.9463(3) 0.1212(19) Uani 1 1 d . . .
H47 H 1.0583 0.4380 0.9273 0.145 Uiso 1 1 calc R . .
C48 C 0.8621(6) 0.5031(5) 0.8216(3) 0.1009(15) Uani 1 1 d . . .
C49 C 0.9230(7) 0.5828(6) 0.7810(3) 0.131(2) Uani 1 1 d . . .
H49 H 1.0108 0.5549 0.7609 0.157 Uiso 1 1 calc R . .
C50 C 0.8604(14) 0.7039(9) 0.7682(5) 0.179(4) Uani 1 1 d . . .
H50 H 0.9057 0.7557 0.7397 0.215 Uiso 1 1 calc R . .
C51 C 0.7333(14) 0.7469(9) 0.7970(6) 0.183(4) Uani 1 1 d . . .
H51 H 0.6899 0.8282 0.7876 0.220 Uiso 1 1 calc R . .
C52 C 0.6678(10) 0.6708(9) 0.8403(4) 0.166(3) Uani 1 1 d . . .
H52 H 0.5802 0.7002 0.8601 0.199 Uiso 1 1 calc R . .
C53 C 0.7334(8) 0.5499(6) 0.8540(3) 0.130(2) Uani 1 1 d . . .
H53 H 0.6921 0.4986 0.8850 0.156 Uiso 1 1 calc R . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
N1 C1 1.367(6) . ?
N1 C2 1.396(6) . ?
N1 C16 1.460(7) . ?
N2 C1 1.293(6) . ?
N2 C3 1.392(5) . ?
C1 C22 1.471(7) . ?
C2 C3 1.372(7) . ?
C2 C15 1.410(6) . ?
C3 C4 1.441(7) . ?
C4 C5 1.352(7) . ?
C4 C9 1.437(7) . ?
C5 C6 1.398(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.379(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.324(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.437(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.463(7) . ?
C10 C15 1.396(7) . ?
C10 C11 1.412(7) . ?
C11 C12 1.314(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.414(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.371(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.464(7) . ?
C14 H14 0.9300 . ?
C16 C21 1.341(8) . ?
C16 C17 1.389(9) . ?
C17 C18 1.430(13) . ?
C17 H17 0.9300 . ?
C18 C19 1.340(19) . ?
C18 H18 0.9300 . ?
C19 C20 1.314(17) . ?
C19 H19 0.9300 . ?
C20 C21 1.408(12) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.356(8) . ?
C22 C23 1.358(7) . ?
C23 C24 1.385(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.339(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(8) . ?
C25 C28 1.463(7) . ?
C26 C27 1.380(8) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C33 1.355(7) . ?
C28 C29 1.447(8) . ?
C29 C30 1.353(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.407(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.362(6) . ?
C31 C34 1.506(6) . ?
C32 C33 1.382(6) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.324(7) . ?
C34 C36 1.518(7) . ?
C35 C42 1.479(6) . ?
C35 C48 1.496(7) . ?
C36 C41 1.366(7) . ?
C36 C37 1.387(8) . ?
C37 C38 1.385(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.388(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.363(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.353(8) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C43 1.370(7) . ?
C42 C47 1.411(7) . ?
C43 C44 1.374(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.345(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.345(9) . ?
C45 H45 0.9300 . ?
C46 C47 1.384(8) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C49 1.351(8) . ?
C48 C53 1.413(8) . ?
C49 C50 1.382(11) . ?
C49 H49 0.9300 . ?
C50 C51 1.351(12) . ?
C50 H50 0.9300 . ?
C51 C52 1.374(13) . ?
C51 H51 0.9300 . ?
C52 C53 1.384(10) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
C1 N1 C2 108.2(4) . . ?
C1 N1 C16 126.7(4) . . ?
C2 N1 C16 125.1(4) . . ?
C1 N2 C3 106.7(4) . . ?
N2 C1 N1 110.9(4) . . ?
N2 C1 C22 121.2(5) . . ?
N1 C1 C22 127.8(5) . . ?
C3 C2 N1 104.0(4) . . ?
C3 C2 C15 122.5(5) . . ?
N1 C2 C15 133.4(5) . . ?
C2 C3 N2 110.3(5) . . ?
C2 C3 C4 122.7(4) . . ?
N2 C3 C4 127.0(5) . . ?
C5 C4 C9 121.7(6) . . ?
C5 C4 C3 123.1(5) . . ?
C9 C4 C3 115.1(5) . . ?
C4 C5 C6 122.1(7) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C7 C6 C5 117.2(8) . . ?
C7 C6 H6 121.4 . . ?
C5 C6 H6 121.4 . . ?
C8 C7 C6 122.0(7) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C9 123.5(7) . . ?
C7 C8 H8 118.2 . . ?
C9 C8 H8 118.2 . . ?
C4 C9 C8 113.3(6) . . ?
C4 C9 C10 121.3(5) . . ?
C8 C9 C10 125.3(5) . . ?
C15 C10 C11 117.9(6) . . ?
C15 C10 C9 120.0(4) . . ?
C11 C10 C9 122.1(5) . . ?
C12 C11 C10 123.9(6) . . ?
C12 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
C11 C12 C13 120.3(5) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 119.5(6) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 120.0(5) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C10 C15 C2 118.2(5) . . ?
C10 C15 C14 118.4(4) . . ?
C2 C15 C14 123.3(5) . . ?
C21 C16 C17 122.6(8) . . ?
C21 C16 N1 119.6(7) . . ?
C17 C16 N1 117.7(7) . . ?
C16 C17 C18 116.8(10) . . ?
C16 C17 H17 121.6 . . ?
C18 C17 H17 121.6 . . ?
C19 C18 C17 119.5(15) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C18 122(2) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C19 C20 C21 121.5(15) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C16 C21 C20 117.6(9) . . ?
C16 C21 H21 121.2 . . ?
C20 C21 H21 121.2 . . ?
C27 C22 C23 115.7(5) . . ?
C27 C22 C1 126.2(5) . . ?
C23 C22 C1 118.1(5) . . ?
C22 C23 C24 120.9(7) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 124.6(7) . . ?
C25 C24 H24 117.7 . . ?
C23 C24 H24 117.7 . . ?
C24 C25 C26 114.2(5) . . ?
C24 C25 C28 124.6(6) . . ?
C26 C25 C28 121.2(6) . . ?
C27 C26 C25 121.6(7) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C22 C27 C26 122.9(6) . . ?
C22 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
C33 C28 C29 115.7(5) . . ?
C33 C28 C25 124.3(5) . . ?
C29 C28 C25 119.8(5) . . ?
C30 C29 C28 120.5(5) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 121.9(5) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
C32 C31 C30 117.2(4) . . ?
C32 C31 C34 123.6(5) . . ?
C30 C31 C34 119.1(5) . . ?
C31 C32 C33 121.2(5) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C28 C33 C32 123.3(5) . . ?
C28 C33 H33 118.3 . . ?
C32 C33 H33 118.3 . . ?
C35 C34 C31 123.2(5) . . ?
C35 C34 C36 122.3(4) . . ?
C31 C34 C36 114.4(5) . . ?
C34 C35 C42 122.3(5) . . ?
C34 C35 C48 120.9(4) . . ?
C42 C35 C48 116.7(5) . . ?
C41 C36 C37 118.3(6) . . ?
C41 C36 C34 120.8(5) . . ?
C37 C36 C34 120.8(5) . . ?
C38 C37 C36 120.4(6) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 119.1(7) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C40 C39 C38 119.8(7) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C41 C40 C39 120.3(6) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C36 121.9(6) . . ?
C40 C41 H41 119.0 . . ?
C36 C41 H41 119.0 . . ?
C43 C42 C47 116.9(5) . . ?
C43 C42 C35 122.5(5) . . ?
C47 C42 C35 120.2(5) . . ?
C42 C43 C44 121.3(6) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
C45 C44 C43 121.1(6) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C46 119.5(6) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C45 C46 C47 121.2(6) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C46 C47 C42 119.7(6) . . ?
C46 C47 H47 120.2 . . ?
C42 C47 H47 120.2 . . ?
C49 C48 C53 116.5(6) . . ?
C49 C48 C35 124.3(6) . . ?
C53 C48 C35 118.9(5) . . ?
C48 C49 C50 122.9(8) . . ?
C48 C49 H49 118.6 . . ?
C50 C49 H49 118.6 . . ?
C51 C50 C49 119.8(9) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C50 C51 C52 120.2(9) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C51 C52 C53 119.4(9) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C52 C53 C48 120.9(7) . . ?
C52 C53 H53 119.5 . . ?
C48 C53 H53 119.5 . . ?
 
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
C3 N2 C1 N1 -1.5(6) . . . . ?
C3 N2 C1 C22 -178.2(5) . . . . ?
C2 N1 C1 N2 1.3(6) . . . . ?
C16 N1 C1 N2 -178.3(5) . . . . ?
C2 N1 C1 C22 177.8(5) . . . . ?
C16 N1 C1 C22 -1.8(9) . . . . ?
C1 N1 C2 C3 -0.5(5) . . . . ?
C16 N1 C2 C3 179.1(5) . . . . ?
C1 N1 C2 C15 -177.0(5) . . . . ?
C16 N1 C2 C15 2.6(8) . . . . ?
N1 C2 C3 N2 -0.4(5) . . . . ?
C15 C2 C3 N2 176.6(4) . . . . ?
N1 C2 C3 C4 -177.6(4) . . . . ?
C15 C2 C3 C4 -0.7(7) . . . . ?
C1 N2 C3 C2 1.2(6) . . . . ?
C1 N2 C3 C4 178.3(5) . . . . ?
C2 C3 C4 C5 -177.6(5) . . . . ?
N2 C3 C4 C5 5.6(8) . . . . ?
C2 C3 C4 C9 0.2(7) . . . . ?
N2 C3 C4 C9 -176.6(5) . . . . ?
C9 C4 C5 C6 1.4(9) . . . . ?
C3 C4 C5 C6 179.1(5) . . . . ?
C4 C5 C6 C7 -1.2(9) . . . . ?
C5 C6 C7 C8 3.3(10) . . . . ?
C6 C7 C8 C9 -5.5(11) . . . . ?
C5 C4 C9 C8 -3.1(7) . . . . ?
C3 C4 C9 C8 179.1(4) . . . . ?
C5 C4 C9 C10 -179.5(5) . . . . ?
C3 C4 C9 C10 2.6(7) . . . . ?
C7 C8 C9 C4 5.2(9) . . . . ?
C7 C8 C9 C10 -178.5(6) . . . . ?
C4 C9 C10 C15 -5.1(7) . . . . ?
C8 C9 C10 C15 178.9(5) . . . . ?
C4 C9 C10 C11 177.5(5) . . . . ?
C8 C9 C10 C11 1.5(8) . . . . ?
C15 C10 C11 C12 1.5(8) . . . . ?
C9 C10 C11 C12 179.0(6) . . . . ?
C10 C11 C12 C13 -2.6(10) . . . . ?
C11 C12 C13 C14 2.1(9) . . . . ?
C12 C13 C14 C15 -0.7(8) . . . . ?
C11 C10 C15 C2 -178.0(4) . . . . ?
C9 C10 C15 C2 4.5(7) . . . . ?
C11 C10 C15 C14 0.0(7) . . . . ?
C9 C10 C15 C14 -177.5(4) . . . . ?
C3 C2 C15 C10 -1.8(7) . . . . ?
N1 C2 C15 C10 174.2(5) . . . . ?
C3 C2 C15 C14 -179.7(5) . . . . ?
N1 C2 C15 C14 -3.7(8) . . . . ?
C13 C14 C15 C10 -0.4(7) . . . . ?
C13 C14 C15 C2 177.5(5) . . . . ?
C1 N1 C16 C21 -91.2(6) . . . . ?
C2 N1 C16 C21 89.3(6) . . . . ?
C1 N1 C16 C17 91.3(7) . . . . ?
C2 N1 C16 C17 -88.2(6) . . . . ?
C21 C16 C17 C18 0.1(10) . . . . ?
N1 C16 C17 C18 177.5(6) . . . . ?
C16 C17 C18 C19 1.7(15) . . . . ?
C17 C18 C19 C20 -2(2) . . . . ?
C18 C19 C20 C21 1(2) . . . . ?
C17 C16 C21 C20 -1.4(9) . . . . ?
N1 C16 C21 C20 -178.8(5) . . . . ?
C19 C20 C21 C16 1.1(14) . . . . ?
N2 C1 C22 C27 -166.0(7) . . . . ?
N1 C1 C22 C27 17.9(10) . . . . ?
N2 C1 C22 C23 15.3(9) . . . . ?
N1 C1 C22 C23 -160.8(6) . . . . ?
C27 C22 C23 C24 3.3(12) . . . . ?
C1 C22 C23 C24 -177.8(8) . . . . ?
C22 C23 C24 C25 -4.6(15) . . . . ?
C23 C24 C25 C26 1.8(14) . . . . ?
C23 C24 C25 C28 -178.6(7) . . . . ?
C24 C25 C26 C27 1.8(12) . . . . ?
C28 C25 C26 C27 -177.8(7) . . . . ?
C23 C22 C27 C26 0.2(12) . . . . ?
C1 C22 C27 C26 -178.5(7) . . . . ?
C25 C26 C27 C22 -2.9(13) . . . . ?
C24 C25 C28 C33 -151.1(8) . . . . ?
C26 C25 C28 C33 28.5(11) . . . . ?
C24 C25 C28 C29 25.6(12) . . . . ?
C26 C25 C28 C29 -154.8(7) . . . . ?
C33 C28 C29 C30 -1.5(10) . . . . ?
C25 C28 C29 C30 -178.5(7) . . . . ?
C28 C29 C30 C31 -0.1(11) . . . . ?
C29 C30 C31 C32 1.7(10) . . . . ?
C29 C30 C31 C34 178.6(6) . . . . ?
C30 C31 C32 C33 -1.8(9) . . . . ?
C34 C31 C32 C33 -178.6(5) . . . . ?
C29 C28 C33 C32 1.4(10) . . . . ?
C25 C28 C33 C32 178.3(6) . . . . ?
C31 C32 C33 C28 0.3(9) . . . . ?
C32 C31 C34 C35 -43.5(8) . . . . ?
C30 C31 C34 C35 139.9(6) . . . . ?
C32 C31 C34 C36 135.6(6) . . . . ?
C30 C31 C34 C36 -41.1(7) . . . . ?
C31 C34 C35 C42 169.3(4) . . . . ?
C36 C34 C35 C42 -9.7(7) . . . . ?
C31 C34 C35 C48 -11.9(7) . . . . ?
C36 C34 C35 C48 169.1(4) . . . . ?
C35 C34 C36 C41 -47.5(7) . . . . ?
C31 C34 C36 C41 133.4(5) . . . . ?
C35 C34 C36 C37 132.0(5) . . . . ?
C31 C34 C36 C37 -47.1(6) . . . . ?
C41 C36 C37 C38 -3.1(8) . . . . ?
C34 C36 C37 C38 177.4(5) . . . . ?
C36 C37 C38 C39 3.7(10) . . . . ?
C37 C38 C39 C40 -2.0(11) . . . . ?
C38 C39 C40 C41 -0.3(10) . . . . ?
C39 C40 C41 C36 1.0(9) . . . . ?
C37 C36 C41 C40 0.7(7) . . . . ?
C34 C36 C41 C40 -179.8(5) . . . . ?
C34 C35 C42 C43 -53.3(7) . . . . ?
C48 C35 C42 C43 127.9(5) . . . . ?
C34 C35 C42 C47 134.0(6) . . . . ?
C48 C35 C42 C47 -44.8(7) . . . . ?
C47 C42 C43 C44 -2.0(8) . . . . ?
C35 C42 C43 C44 -174.9(5) . . . . ?
C42 C43 C44 C45 -2.8(9) . . . . ?
C43 C44 C45 C46 4.5(9) . . . . ?
C44 C45 C46 C47 -1.2(10) . . . . ?
C45 C46 C47 C42 -3.6(9) . . . . ?
C43 C42 C47 C46 5.0(8) . . . . ?
C35 C42 C47 C46 178.1(5) . . . . ?
C34 C35 C48 C49 -58.8(8) . . . . ?
C42 C35 C48 C49 120.1(6) . . . . ?
C34 C35 C48 C53 127.7(6) . . . . ?
C42 C35 C48 C53 -53.5(6) . . . . ?
C53 C48 C49 C50 -3.6(10) . . . . ?
C35 C48 C49 C50 -177.3(6) . . . . ?
C48 C49 C50 C51 0.4(13) . . . . ?
C49 C50 C51 C52 1.5(16) . . . . ?
C50 C51 C52 C53 0.1(15) . . . . ?
C51 C52 C53 C48 -3.5(12) . . . . ?
C49 C48 C53 C52 5.2(9) . . . . ?
C35 C48 C53 C52 179.2(6) . . . . ?
 
_diffrn_measured_fraction_theta_max    0.991
_diffrn_reflns_theta_full              69.99
_diffrn_measured_fraction_theta_full   0.991
_refine_diff_density_max    0.248
_refine_diff_density_min   -0.240
_refine_diff_density_rms    0.063

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1 -0.029  0.000  0.500       473        37 ' '
_platon_squeeze_details
;
;

#===END
 
data_rm121a
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C54 H35 N3'
_chemical_formula_weight          725.85
 
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'
 
_symmetry_cell_setting           'Monoclinic'
_symmetry_space_group_name_H-M   'P 21/n'
 
loop_
 _symmetry_equiv_pos_as_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                    9.0367(4)
_cell_length_b                    11.5650(8)
_cell_length_c                    38.221(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  94.875(4)
_cell_angle_gamma                 90.00
_cell_volume                      3980.0(4)
_cell_formula_units_Z             4
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used   3158
_cell_measurement_theta_min     3.1290
_cell_measurement_theta_max     21.9120
 
_exptl_crystal_description        block
_exptl_crystal_colour             orange
_exptl_crystal_size_max           0.21
_exptl_crystal_size_mid           0.17
_exptl_crystal_size_min           0.13
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.211
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1520
_exptl_absorpt_coefficient_mu     0.071
_exptl_absorpt_correction_T_min   0.9853
_exptl_absorpt_correction_T_max   0.9909
_exptl_absorpt_correction_type            'multi-scan'
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
 
_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method        'ω/q-scan'
_diffrn_detector_area_resol_mean  15.9948
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             32887
_diffrn_reflns_av_R_equivalents   0.1083
_diffrn_reflns_av_sigmaI/netI     0.0950
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -13
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -45
_diffrn_reflns_limit_l_max        44
_diffrn_reflns_theta_min          2.95
_diffrn_reflns_theta_max          25.00
_reflns_number_total              7009
_reflns_number_gt                 3326
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction         'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Ortep3'
_computing_publication_material   'Shelx97'
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0602P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     riding
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          7009
_refine_ls_number_parameters      514
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1526
_refine_ls_R_factor_gt            0.0652
_refine_ls_wR_factor_ref          0.1803
_refine_ls_wR_factor_gt           0.1371
_refine_ls_goodness_of_fit_ref    1.005
_refine_ls_restrained_S_all       1.005
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
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_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
N1 N 0.0058(3) 0.2675(2) -0.00207(7) 0.0535(7) Uani 1 1 d . . .
N2 N 0.1987(3) 0.3867(2) -0.00830(7) 0.0609(8) Uani 1 1 d . . .
N3 N -0.6875(6) 0.0756(5) -0.05102(15) 0.194(3) Uani 1 1 d . . .
C1 C 0.1042(4) 0.2521(3) 0.02774(8) 0.0518(9) Uani 1 1 d . . .
C2 C 0.0996(4) 0.1815(3) 0.05865(8) 0.0550(9) Uani 1 1 d . . .
C3 C -0.0215(4) 0.1119(3) 0.06613(9) 0.0699(10) Uani 1 1 d . . .
H3 H -0.1087 0.1114 0.0504 0.084 Uiso 1 1 calc R . .
C4 C -0.0155(5) 0.0445(4) 0.09585(10) 0.0856(13) Uani 1 1 d . . .
H4 H -0.0984 -0.0016 0.1006 0.103 Uiso 1 1 calc R . .
C5 C 0.1110(5) 0.0437(4) 0.11889(10) 0.0897(13) Uani 1 1 d . . .
H5 H 0.1161 -0.0050 0.1390 0.108 Uiso 1 1 calc R . .
C6 C 0.2291(4) 0.1132(3) 0.11281(9) 0.0780(12) Uani 1 1 d . . .
H6 H 0.3144 0.1126 0.1291 0.094 Uiso 1 1 calc R . .
C7 C 0.2279(4) 0.1851(3) 0.08318(8) 0.0601(9) Uani 1 1 d . . .
C8 C 0.3529(4) 0.2623(3) 0.07775(8) 0.0574(9) Uani 1 1 d . . .
C9 C 0.4807(4) 0.2689(4) 0.10144(10) 0.0784(11) Uani 1 1 d . . .
H9 H 0.4912 0.2171 0.1208 0.094 Uiso 1 1 calc R . .
C10 C 0.5904(4) 0.3484(4) 0.09725(11) 0.0873(13) Uani 1 1 d . . .
H10 H 0.6751 0.3513 0.1137 0.105 Uiso 1 1 calc R . .
C11 C 0.5787(4) 0.4245(4) 0.06916(11) 0.0765(11) Uani 1 1 d . . .
H11 H 0.6538 0.4807 0.0667 0.092 Uiso 1 1 calc R . .
C12 C 0.4594(4) 0.4185(3) 0.04512(9) 0.0684(10) Uani 1 1 d . . .
H12 H 0.4526 0.4701 0.0257 0.082 Uiso 1 1 calc R . .
C13 C 0.3463(3) 0.3375(3) 0.04848(8) 0.0539(9) Uani 1 1 d . . .
C14 C 0.2208(4) 0.3261(3) 0.02308(8) 0.0549(9) Uani 1 1 d . . .
C15 C -0.1410(4) 0.2221(3) -0.00973(8) 0.0574(9) Uani 1 1 d . . .
C16 C -0.1619(5) 0.1080(3) -0.01950(10) 0.0790(12) Uani 1 1 d . . .
H16 H -0.0794 0.0569 -0.0194 0.095 Uiso 1 1 calc R . .
C17 C -0.3038(6) 0.0684(4) -0.02952(11) 0.0923(14) Uani 1 1 d . . .
H17 H -0.3192 -0.0102 -0.0361 0.111 Uiso 1 1 calc R . .
C18 C -0.4228(5) 0.1432(4) -0.02997(11) 0.0851(13) Uani 1 1 d . . .
C19 C -0.5713(6) 0.1051(4) -0.04176(14) 0.1230(19) Uani 1 1 d . . .
C20 C -0.4021(4) 0.2566(4) -0.01958(10) 0.0778(11) Uani 1 1 d . . .
H20 H -0.4848 0.3073 -0.0196 0.093 Uiso 1 1 calc R . .
C21 C -0.2607(4) 0.2963(3) -0.00916(9) 0.0661(10) Uani 1 1 d . . .
H21 H -0.2460 0.3741 -0.0017 0.079 Uiso 1 1 calc R . .
C22 C 0.0705(4) 0.3482(3) -0.02298(8) 0.0563(9) Uani 1 1 d . . .
C23 C 0.0008(4) 0.3877(3) -0.05719(8) 0.0545(9) Uani 1 1 d . . .
C24 C -0.0803(4) 0.3148(3) -0.08060(9) 0.0677(10) Uani 1 1 d . . .
H24 H -0.0855 0.2344 -0.0757 0.081 Uiso 1 1 calc R . .
C25 C -0.1534(4) 0.3587(3) -0.11105(8) 0.0634(10) Uani 1 1 d . . .
H25 H -0.2103 0.3080 -0.1264 0.076 Uiso 1 1 calc R . .
C26 C -0.1455(3) 0.4749(3) -0.11968(8) 0.0487(8) Uani 1 1 d . . .
C27 C -0.0553(3) 0.5452(3) -0.09754(8) 0.0548(9) Uani 1 1 d . . .
H27 H -0.0418 0.6238 -0.1037 0.066 Uiso 1 1 calc R . .
C28 C 0.0154(3) 0.5029(3) -0.06661(8) 0.0567(9) Uani 1 1 d . . .
H28 H 0.0746 0.5534 -0.0516 0.068 Uiso 1 1 calc R . .
C29 C -0.2343(3) 0.5231(3) -0.15102(8) 0.0477(8) Uani 1 1 d . . .
C30 C -0.3752(4) 0.4816(3) -0.16157(8) 0.0558(9) Uani 1 1 d . . .
H30 H -0.4147 0.4197 -0.1489 0.067 Uiso 1 1 calc R . .
C31 C -0.4589(4) 0.5280(3) -0.18984(9) 0.0586(9) Uani 1 1 d . . .
H31 H -0.5552 0.4979 -0.1962 0.070 Uiso 1 1 calc R . .
C32 C -0.4059(3) 0.6172(3) -0.20902(8) 0.0520(8) Uani 1 1 d . . .
C33 C -0.2653(4) 0.6587(3) -0.19922(8) 0.0557(9) Uani 1 1 d . . .
H33 H -0.2264 0.7202 -0.2121 0.067 Uiso 1 1 calc R . .
C34 C -0.1800(3) 0.6120(3) -0.17073(8) 0.0560(9) Uani 1 1 d . . .
H34 H -0.0830 0.6413 -0.1646 0.067 Uiso 1 1 calc R . .
C35 C -0.5070(4) 0.6732(3) -0.23795(9) 0.0611(9) Uani 1 1 d . . .
C36 C -0.6521(3) 0.7226(3) -0.22612(9) 0.0552(9) Uani 1 1 d . . .
C37 C -0.6445(4) 0.7780(3) -0.19421(9) 0.0636(10) Uani 1 1 d . . .
H37 H -0.5515 0.7848 -0.1808 0.076 Uiso 1 1 calc R . .
C38 C -0.7702(4) 0.8242(3) -0.18138(10) 0.0740(11) Uani 1 1 d . . .
H38 H -0.7630 0.8633 -0.1594 0.089 Uiso 1 1 calc R . .
C39 C -0.9065(4) 0.8135(4) -0.20043(12) 0.0818(12) Uani 1 1 d . . .
H39 H -0.9935 0.8455 -0.1920 0.098 Uiso 1 1 calc R . .
C40 C -0.9135(4) 0.7555(4) -0.23191(12) 0.0971(15) Uani 1 1 d . . .
H40 H -1.0065 0.7467 -0.2452 0.117 Uiso 1 1 calc R . .
C41 C -0.7880(4) 0.7102(4) -0.24437(9) 0.0807(12) Uani 1 1 d . . .
H41 H -0.7956 0.6695 -0.2660 0.097 Uiso 1 1 calc R . .
C42 C -0.4698(4) 0.6842(3) -0.27038(9) 0.0610(9) Uani 1 1 d . . .
C43 C -0.5650(4) 0.7485(3) -0.29898(9) 0.0565(9) Uani 1 1 d . . .
C44 C -0.6244(4) 0.6884(4) -0.32803(10) 0.0782(12) Uani 1 1 d . . .
H44 H -0.6084 0.6074 -0.3294 0.094 Uiso 1 1 calc R . .
C45 C -0.7069(4) 0.7438(5) -0.35528(10) 0.0955(15) Uani 1 1 d . . .
H45 H -0.7499 0.7015 -0.3749 0.115 Uiso 1 1 calc R . .
C46 C -0.7250(5) 0.8625(6) -0.35312(14) 0.1005(17) Uani 1 1 d . . .
H46 H -0.7810 0.9021 -0.3716 0.121 Uiso 1 1 calc R . .
C47 C -0.6640(5) 0.9231(4) -0.32500(14) 0.0927(14) Uani 1 1 d . . .
H47 H -0.6754 1.0047 -0.3242 0.111 Uiso 1 1 calc R . .
C48 C -0.5863(4) 0.8664(3) -0.29797(10) 0.0711(11) Uani 1 1 d . . .
H48 H -0.5462 0.9090 -0.2781 0.085 Uiso 1 1 calc R . .
C49 C -0.3267(3) 0.6348(3) -0.28210(8) 0.0517(8) Uani 1 1 d . . .
C50 C -0.2795(4) 0.5222(3) -0.27572(9) 0.0614(9) Uani 1 1 d . . .
H50 H -0.3366 0.4720 -0.2625 0.074 Uiso 1 1 calc R . .
C51 C -0.1514(4) 0.4824(3) -0.28825(10) 0.0711(11) Uani 1 1 d . . .
H51 H -0.1208 0.4049 -0.2836 0.085 Uiso 1 1 calc R . .
C52 C -0.0667(4) 0.5528(4) -0.30732(10) 0.0753(11) Uani 1 1 d . . .
H52 H 0.0228 0.5247 -0.3156 0.090 Uiso 1 1 calc R . .
C53 C -0.1120(4) 0.6636(4) -0.31437(10) 0.0730(11) Uani 1 1 d . . .
H53 H -0.0541 0.7129 -0.3277 0.088 Uiso 1 1 calc R . .
C54 C -0.2420(4) 0.7045(3) -0.30213(9) 0.0619(10) Uani 1 1 d . . .
H54 H -0.2736 0.7812 -0.3075 0.074 Uiso 1 1 calc R . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
N1 C22 1.389(4) . ?
N1 C1 1.395(4) . ?
N1 C15 1.434(4) . ?
N2 C22 1.322(4) . ?
N2 C14 1.388(4) . ?
N3 C19 1.132(5) . ?
C1 C14 1.381(4) . ?
C1 C2 1.439(4) . ?
C2 C3 1.408(4) . ?
C2 C7 1.428(4) . ?
C3 C4 1.375(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.371(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.404(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.469(5) . ?
C8 C9 1.408(4) . ?
C8 C13 1.414(4) . ?
C9 C10 1.371(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.357(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.400(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.435(4) . ?
C15 C16 1.380(5) . ?
C15 C21 1.382(4) . ?
C16 C17 1.385(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(5) . ?
C17 H17 0.9500 . ?
C18 C20 1.378(5) . ?
C18 C19 1.447(6) . ?
C20 C21 1.384(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.475(4) . ?
C23 C28 1.390(4) . ?
C23 C24 1.391(4) . ?
C24 C25 1.385(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(4) . ?
C26 C29 1.492(4) . ?
C27 C28 1.384(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.388(4) . ?
C29 C34 1.388(4) . ?
C30 C31 1.374(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.375(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.379(4) . ?
C32 C35 1.518(4) . ?
C33 C34 1.389(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C42 1.318(4) . ?
C35 C36 1.533(4) . ?
C36 C41 1.367(4) . ?
C36 C37 1.375(4) . ?
C37 C38 1.383(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.382(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.374(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.370(5) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C49 1.516(4) . ?
C42 C43 1.526(4) . ?
C43 C48 1.378(4) . ?
C43 C44 1.379(5) . ?
C44 C45 1.385(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.360(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.367(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.386(4) . ?
C49 C54 1.385(4) . ?
C50 C51 1.369(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.369(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.366(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.384(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
 
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
C22 N1 C1 106.6(3) . . ?
C22 N1 C15 123.7(3) . . ?
C1 N1 C15 129.4(3) . . ?
C22 N2 C14 104.7(3) . . ?
C14 C1 N1 104.8(3) . . ?
C14 C1 C2 122.2(3) . . ?
N1 C1 C2 133.0(3) . . ?
C3 C2 C7 119.0(3) . . ?
C3 C2 C1 124.6(3) . . ?
C7 C2 C1 116.4(3) . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 120.1(4) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 122.1(4) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C2 117.6(3) . . ?
C6 C7 C8 121.4(3) . . ?
C2 C7 C8 121.1(3) . . ?
C9 C8 C13 116.9(3) . . ?
C9 C8 C7 122.8(3) . . ?
C13 C8 C7 120.3(3) . . ?
C10 C9 C8 121.5(4) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 120.5(4) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 121.1(4) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C8 120.1(3) . . ?
C12 C13 C14 122.7(3) . . ?
C8 C13 C14 117.2(3) . . ?
C1 C14 N2 111.7(3) . . ?
C1 C14 C13 122.5(3) . . ?
N2 C14 C13 125.8(3) . . ?
C16 C15 C21 120.6(4) . . ?
C16 C15 N1 120.5(3) . . ?
C21 C15 N1 118.8(3) . . ?
C15 C16 C17 119.5(4) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C20 C18 C17 120.4(4) . . ?
C20 C18 C19 118.6(4) . . ?
C17 C18 C19 121.0(4) . . ?
N3 C19 C18 179.8(8) . . ?
C18 C20 C21 119.9(4) . . ?
C18 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C15 C21 C20 119.6(4) . . ?
C15 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
N2 C22 N1 112.2(3) . . ?
N2 C22 C23 124.4(3) . . ?
N1 C22 C23 123.3(3) . . ?
C28 C23 C24 118.1(3) . . ?
C28 C23 C22 119.0(3) . . ?
C24 C23 C22 123.0(3) . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 121.7(3) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C25 C26 C27 117.5(3) . . ?
C25 C26 C29 121.2(3) . . ?
C27 C26 C29 121.3(3) . . ?
C28 C27 C26 121.3(3) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C23 120.9(3) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
C30 C29 C34 117.1(3) . . ?
C30 C29 C26 121.4(3) . . ?
C34 C29 C26 121.4(3) . . ?
C31 C30 C29 121.6(3) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C30 C31 C32 121.2(3) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C33 118.1(3) . . ?
C31 C32 C35 119.5(3) . . ?
C33 C32 C35 122.2(3) . . ?
C32 C33 C34 120.9(3) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C29 C34 C33 121.0(3) . . ?
C29 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C42 C35 C32 122.7(3) . . ?
C42 C35 C36 122.3(3) . . ?
C32 C35 C36 114.9(3) . . ?
C41 C36 C37 118.5(3) . . ?
C41 C36 C35 124.3(3) . . ?
C37 C36 C35 117.1(3) . . ?
C36 C37 C38 120.9(3) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C37 C38 C39 120.1(4) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 118.5(4) . . ?
C40 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
C41 C40 C39 120.9(4) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C36 C41 C40 121.1(4) . . ?
C36 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C35 C42 C49 122.3(3) . . ?
C35 C42 C43 123.2(3) . . ?
C49 C42 C43 114.5(3) . . ?
C48 C43 C44 118.4(3) . . ?
C48 C43 C42 122.2(3) . . ?
C44 C43 C42 119.2(3) . . ?
C43 C44 C45 121.4(4) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C44 C45 C46 118.1(4) . . ?
C44 C45 H45 120.9 . . ?
C46 C45 H45 120.9 . . ?
C47 C46 C45 121.1(4) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C46 C47 C48 119.9(5) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C47 C48 C43 121.2(4) . . ?
C47 C48 H48 119.4 . . ?
C43 C48 H48 119.4 . . ?
C50 C49 C54 117.9(3) . . ?
C50 C49 C42 124.0(3) . . ?
C54 C49 C42 118.0(3) . . ?
C51 C50 C49 120.7(3) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C52 C51 C50 120.9(4) . . ?
C52 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C53 C52 C51 119.5(4) . . ?
C53 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C52 C53 C54 120.1(4) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C53 C54 C49 120.9(3) . . ?
C53 C54 H54 119.6 . . ?
C49 C54 H54 119.6 . . ?
 
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
C22 N1 C1 C14 1.0(3) . . . . ?
C15 N1 C1 C14 -172.8(3) . . . . ?
C22 N1 C1 C2 179.5(3) . . . . ?
C15 N1 C1 C2 5.7(6) . . . . ?
C14 C1 C2 C3 174.5(3) . . . . ?
N1 C1 C2 C3 -3.7(6) . . . . ?
C14 C1 C2 C7 -4.8(5) . . . . ?
N1 C1 C2 C7 176.9(3) . . . . ?
C7 C2 C3 C4 -2.5(5) . . . . ?
C1 C2 C3 C4 178.2(3) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C3 C4 C5 C6 2.2(7) . . . . ?
C4 C5 C6 C7 -1.2(6) . . . . ?
C5 C6 C7 C2 -1.7(6) . . . . ?
C5 C6 C7 C8 177.6(4) . . . . ?
C3 C2 C7 C6 3.4(5) . . . . ?
C1 C2 C7 C6 -177.2(3) . . . . ?
C3 C2 C7 C8 -175.9(3) . . . . ?
C1 C2 C7 C8 3.5(5) . . . . ?
C6 C7 C8 C9 0.3(5) . . . . ?
C2 C7 C8 C9 179.5(3) . . . . ?
C6 C7 C8 C13 -177.3(3) . . . . ?
C2 C7 C8 C13 2.0(5) . . . . ?
C13 C8 C9 C10 3.0(6) . . . . ?
C7 C8 C9 C10 -174.6(4) . . . . ?
C8 C9 C10 C11 -0.5(6) . . . . ?
C9 C10 C11 C12 -1.6(6) . . . . ?
C10 C11 C12 C13 1.0(6) . . . . ?
C11 C12 C13 C8 1.7(5) . . . . ?
C11 C12 C13 C14 -178.1(3) . . . . ?
C9 C8 C13 C12 -3.6(5) . . . . ?
C7 C8 C13 C12 174.0(3) . . . . ?
C9 C8 C13 C14 176.2(3) . . . . ?
C7 C8 C13 C14 -6.1(5) . . . . ?
N1 C1 C14 N2 0.0(4) . . . . ?
C2 C1 C14 N2 -178.7(3) . . . . ?
N1 C1 C14 C13 179.2(3) . . . . ?
C2 C1 C14 C13 0.6(5) . . . . ?
C22 N2 C14 C1 -1.1(4) . . . . ?
C22 N2 C14 C13 179.7(3) . . . . ?
C12 C13 C14 C1 -175.2(3) . . . . ?
C8 C13 C14 C1 5.0(5) . . . . ?
C12 C13 C14 N2 4.0(5) . . . . ?
C8 C13 C14 N2 -175.9(3) . . . . ?
C22 N1 C15 C16 111.2(4) . . . . ?
C1 N1 C15 C16 -76.0(4) . . . . ?
C22 N1 C15 C21 -65.1(4) . . . . ?
C1 N1 C15 C21 107.7(4) . . . . ?
C21 C15 C16 C17 1.4(6) . . . . ?
N1 C15 C16 C17 -174.8(3) . . . . ?
C15 C16 C17 C18 0.6(6) . . . . ?
C16 C17 C18 C20 -1.8(7) . . . . ?
C16 C17 C18 C19 177.4(4) . . . . ?
C20 C18 C19 N3 30(100) . . . . ?
C17 C18 C19 N3 -149(100) . . . . ?
C17 C18 C20 C21 1.1(6) . . . . ?
C19 C18 C20 C21 -178.1(4) . . . . ?
C16 C15 C21 C20 -2.1(5) . . . . ?
N1 C15 C21 C20 174.1(3) . . . . ?
C18 C20 C21 C15 0.9(6) . . . . ?
C14 N2 C22 N1 1.7(4) . . . . ?
C14 N2 C22 C23 -179.7(3) . . . . ?
C1 N1 C22 N2 -1.8(4) . . . . ?
C15 N1 C22 N2 172.4(3) . . . . ?
C1 N1 C22 C23 179.7(3) . . . . ?
C15 N1 C22 C23 -6.1(5) . . . . ?
N2 C22 C23 C28 -35.8(5) . . . . ?
N1 C22 C23 C28 142.6(3) . . . . ?
N2 C22 C23 C24 144.7(4) . . . . ?
N1 C22 C23 C24 -37.0(5) . . . . ?
C28 C23 C24 C25 -4.9(5) . . . . ?
C22 C23 C24 C25 174.7(3) . . . . ?
C23 C24 C25 C26 1.6(5) . . . . ?
C24 C25 C26 C27 3.2(5) . . . . ?
C24 C25 C26 C29 -175.0(3) . . . . ?
C25 C26 C27 C28 -4.8(5) . . . . ?
C29 C26 C27 C28 173.4(3) . . . . ?
C26 C27 C28 C23 1.6(5) . . . . ?
C24 C23 C28 C27 3.3(5) . . . . ?
C22 C23 C28 C27 -176.2(3) . . . . ?
C25 C26 C29 C30 34.7(4) . . . . ?
C27 C26 C29 C30 -143.5(3) . . . . ?
C25 C26 C29 C34 -145.8(3) . . . . ?
C27 C26 C29 C34 36.0(4) . . . . ?
C34 C29 C30 C31 -1.4(5) . . . . ?
C26 C29 C30 C31 178.2(3) . . . . ?
C29 C30 C31 C32 0.4(5) . . . . ?
C30 C31 C32 C33 0.3(5) . . . . ?
C30 C31 C32 C35 -174.5(3) . . . . ?
C31 C32 C33 C34 -0.1(5) . . . . ?
C35 C32 C33 C34 174.5(3) . . . . ?
C30 C29 C34 C33 1.6(5) . . . . ?
C26 C29 C34 C33 -178.0(3) . . . . ?
C32 C33 C34 C29 -0.8(5) . . . . ?
C31 C32 C35 C42 -126.6(4) . . . . ?
C33 C32 C35 C42 58.8(5) . . . . ?
C31 C32 C35 C36 56.9(4) . . . . ?
C33 C32 C35 C36 -117.6(3) . . . . ?
C42 C35 C36 C41 46.5(5) . . . . ?
C32 C35 C36 C41 -137.0(4) . . . . ?
C42 C35 C36 C37 -136.8(4) . . . . ?
C32 C35 C36 C37 39.7(4) . . . . ?
C41 C36 C37 C38 -2.4(5) . . . . ?
C35 C36 C37 C38 -179.4(3) . . . . ?
C36 C37 C38 C39 1.0(6) . . . . ?
C37 C38 C39 C40 0.6(6) . . . . ?
C38 C39 C40 C41 -0.6(7) . . . . ?
C37 C36 C41 C40 2.4(6) . . . . ?
C35 C36 C41 C40 179.1(4) . . . . ?
C39 C40 C41 C36 -0.9(7) . . . . ?
C32 C35 C42 C49 4.1(5) . . . . ?
C36 C35 C42 C49 -179.7(3) . . . . ?
C32 C35 C42 C43 -175.1(3) . . . . ?
C36 C35 C42 C43 1.1(5) . . . . ?
C35 C42 C43 C48 67.6(5) . . . . ?
C49 C42 C43 C48 -111.7(4) . . . . ?
C35 C42 C43 C44 -116.7(4) . . . . ?
C49 C42 C43 C44 64.1(4) . . . . ?
C48 C43 C44 C45 -1.7(5) . . . . ?
C42 C43 C44 C45 -177.6(3) . . . . ?
C43 C44 C45 C46 1.8(6) . . . . ?
C44 C45 C46 C47 -0.2(7) . . . . ?
C45 C46 C47 C48 -1.5(7) . . . . ?
C46 C47 C48 C43 1.7(6) . . . . ?
C44 C43 C48 C47 -0.1(5) . . . . ?
C42 C43 C48 C47 175.7(3) . . . . ?
C35 C42 C49 C50 49.4(5) . . . . ?
C43 C42 C49 C50 -131.3(3) . . . . ?
C35 C42 C49 C54 -134.4(4) . . . . ?
C43 C42 C49 C54 44.8(4) . . . . ?
C54 C49 C50 C51 1.4(5) . . . . ?
C42 C49 C50 C51 177.6(3) . . . . ?
C49 C50 C51 C52 0.1(5) . . . . ?
C50 C51 C52 C53 -1.0(6) . . . . ?
C51 C52 C53 C54 0.4(6) . . . . ?
C52 C53 C54 C49 1.2(6) . . . . ?
C50 C49 C54 C53 -2.1(5) . . . . ?
C42 C49 C54 C53 -178.5(3) . . . . ?
 
_diffrn_measured_fraction_theta_max    0.998
_diffrn_reflns_theta_full              25.00
_diffrn_measured_fraction_theta_full   0.998
_refine_diff_density_max    0.297
_refine_diff_density_min   -0.163
_refine_diff_density_rms    0.037
