# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1524539'
_audit_update_record             
;
2016-12-26 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H44 N4'
_chemical_formula_sum            'C40 H44 N4'
_chemical_formula_weight         580.79

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.8258(2)
_cell_length_b                   6.0141(2)
_cell_length_c                   30.3167(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.3860(10)
_cell_angle_gamma                90
_cell_volume                     1599.20(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9995
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      28.65

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_F_000             624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.071
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_process_details   'SADABS (Bruker. 2006)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26842
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.352
_diffrn_reflns_theta_max         28.692
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4114
_reflns_number_gt                3732
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0496P)²+0.8375P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4114
_refine_ls_number_parameters     204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1214
_refine_ls_wR_factor_gt          0.1179
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_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_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 1.07555(11) 0.60708(18) 0.11698(3) 0.0173(2) Uani 1 1 d . . . . .
N2 N 0.65709(11) 1.07180(18) 0.08872(3) 0.0169(2) Uani 1 1 d . . . . .
C1 C 1.13629(14) 0.7605(2) 0.02821(4) 0.0182(3) Uani 1 1 d . . . . .
H1 H 1.0826 0.8658 0.0439 0.022 Uiso 1 1 calc R U . . .
C2 C 1.16129(14) 0.5452(2) 0.04511(4) 0.0169(2) Uani 1 1 d . . . . .
C3 C 1.23607(16) 0.3923(2) 0.02090(4) 0.0232(3) Uani 1 1 d . . . . .
H3 H 1.2512 0.2449 0.0318 0.028 Uiso 1 1 calc R U . . .
C4 C 1.11587(14) 0.4734(2) 0.08821(4) 0.0182(2) Uani 1 1 d . . . . .
H4 H 1.1169 0.3189 0.0947 0.022 Uiso 1 1 calc R U . . .
C5 C 1.04730(14) 0.5214(2) 0.16107(4) 0.0166(2) Uani 1 1 d . . . . .
C6 C 1.18079(14) 0.6104(2) 0.19329(4) 0.0218(3) Uani 1 1 d . . . . .
H6B H 1.2766 0.5462 0.1857 0.033 Uiso 1 1 calc R U . . .
H6C H 1.1655 0.5690 0.2237 0.033 Uiso 1 1 calc R U . . .
H6A H 1.1852 0.7727 0.1909 0.033 Uiso 1 1 calc R U . . .
C7 C 1.03939(16) 0.2669(2) 0.16448(4) 0.0223(3) Uani 1 1 d . . . . .
H7A H 0.9597 0.2104 0.1422 0.033 Uiso 1 1 calc R U . . .
H7B H 1.0156 0.2251 0.1942 0.033 Uiso 1 1 calc R U . . .
H7C H 1.1379 0.2028 0.1592 0.033 Uiso 1 1 calc R U . . .
C8 C 0.89849(13) 0.6229(2) 0.17386(4) 0.0162(2) Uani 1 1 d . . . . .
C9 C 0.85102(15) 0.5705(2) 0.21506(4) 0.0207(3) Uani 1 1 d . . . . .
H9 H 0.9112 0.4747 0.2348 0.025 Uiso 1 1 calc R U . . .
C10 C 0.71642(15) 0.6578(2) 0.22722(4) 0.0229(3) Uani 1 1 d . . . . .
H10 H 0.6842 0.6195 0.2551 0.027 Uiso 1 1 calc R U . . .
C11 C 0.62843(15) 0.8005(2) 0.19908(4) 0.0212(3) Uani 1 1 d . . . . .
H11 H 0.5359 0.8581 0.2077 0.025 Uiso 1 1 calc R U . . .
C12 C 0.67472(13) 0.8602(2) 0.15814(4) 0.0163(2) Uani 1 1 d . . . . .
C13 C 0.80938(13) 0.7674(2) 0.14589(4) 0.0157(2) Uani 1 1 d . . . . .
H13 H 0.8408 0.8038 0.1178 0.019 Uiso 1 1 calc R U . . .
C14 C 0.57524(13) 1.0178(2) 0.12737(4) 0.0168(2) Uani 1 1 d . . . . .
C15 C 0.43217(15) 0.8906(3) 0.10792(5) 0.0260(3) Uani 1 1 d . . . . .
H15C H 0.3669 0.9893 0.0884 0.039 Uiso 1 1 calc R U . . .
H15B H 0.3761 0.8388 0.1321 0.039 Uiso 1 1 calc R U . . .
H15A H 0.4623 0.7626 0.0909 0.039 Uiso 1 1 calc R U . . .
C16 C 0.52786(17) 1.2216(2) 0.15310(5) 0.0264(3) Uani 1 1 d . . . . .
H16A H 0.6188 1.3064 0.1644 0.040 Uiso 1 1 calc R U . . .
H16C H 0.4745 1.1725 0.1781 0.040 Uiso 1 1 calc R U . . .
H16B H 0.4600 1.3159 0.1333 0.040 Uiso 1 1 calc R U . . .
C17 C 0.66334(14) 1.2711(2) 0.07552(4) 0.0188(3) Uani 1 1 d . . . . .
H17 H 0.6227 1.3852 0.0924 0.023 Uiso 1 1 calc R U . . .
C18 C 0.81040(14) 1.1801(2) 0.01131(4) 0.0185(3) Uani 1 1 d . . . . .
H18 H 0.8277 1.0338 0.0226 0.022 Uiso 1 1 calc R U . . .
C19 C 0.73132(14) 1.3327(2) 0.03490(4) 0.0175(2) Uani 1 1 d . . . . .
C20 C 0.71078(16) 1.5488(2) 0.01894(4) 0.0237(3) Uani 1 1 d . . . . .
H20 H 0.6606 1.6557 0.0352 0.028 Uiso 1 1 calc R U . . .


_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 C4 1.2658(16) . ?
N1 C5 1.4794(15) . ?
N2 C17 1.2665(17) . ?
N2 C14 1.4794(15) . ?
C1 C18 1.3820(17) 3_775 ?
C1 C2 1.4011(18) . ?
C1 H1 0.9500 . ?
C2 C3 1.3885(17) . ?
C2 C4 1.4734(16) . ?
C3 C20 1.3895(17) 3_775 ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 C7 1.5361(18) . ?
C5 C8 1.5368(16) . ?
C5 C6 1.5404(17) . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 H6A 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.3943(17) . ?
C8 C9 1.3967(16) . ?
C9 C10 1.3857(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.3855(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.3961(16) . ?
C11 H11 0.9500 . ?
C12 C13 1.4000(16) . ?
C12 C14 1.5355(17) . ?
C13 H13 0.9500 . ?
C14 C16 1.5357(18) . ?
C14 C15 1.5368(18) . ?
C15 H15C 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15A 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16C 0.9800 . ?
C16 H16B 0.9800 . ?
C17 C19 1.4760(16) . ?
C17 H17 0.9500 . ?
C18 C1 1.3819(17) 3_775 ?
C18 C19 1.3969(17) . ?
C18 H18 0.9500 . ?
C19 C20 1.3917(18) . ?
C20 C3 1.3894(17) 3_775 ?
C20 H20 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
C4 N1 C5 119.33(11) . . ?
C17 N2 C14 120.01(10) . . ?
C18 C1 C2 120.06(11) 3_775 . ?
C18 C1 H1 120.0 3_775 . ?
C2 C1 H1 120.0 . . ?
C3 C2 C1 118.92(11) . . ?
C3 C2 C4 117.84(11) . . ?
C1 C2 C4 123.22(11) . . ?
C2 C3 C20 121.13(12) . 3_775 ?
C2 C3 H3 119.4 . . ?
C20 C3 H3 119.4 3_775 . ?
N1 C4 C2 123.37(12) . . ?
N1 C4 H4 118.3 . . ?
C2 C4 H4 118.3 . . ?
N1 C5 C7 114.93(10) . . ?
N1 C5 C8 108.92(10) . . ?
C7 C5 C8 109.42(10) . . ?
N1 C5 C6 104.94(10) . . ?
C7 C5 C6 109.93(11) . . ?
C8 C5 C6 108.46(10) . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
H6B C6 H6A 109.5 . . ?
H6C C6 H6A 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 118.65(11) . . ?
C13 C8 C5 122.29(10) . . ?
C9 C8 C5 119.06(11) . . ?
C10 C9 C8 120.25(12) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 120.61(11) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.47(12) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 118.32(11) . . ?
C11 C12 C14 119.66(11) . . ?
C13 C12 C14 121.99(10) . . ?
C8 C13 C12 121.67(11) . . ?
C8 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
N2 C14 C12 108.67(9) . . ?
N2 C14 C16 114.32(10) . . ?
C12 C14 C16 110.71(10) . . ?
N2 C14 C15 104.96(10) . . ?
C12 C14 C15 108.40(10) . . ?
C16 C14 C15 109.49(11) . . ?
C14 C15 H15C 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15C C15 H15B 109.5 . . ?
C14 C15 H15A 109.5 . . ?
H15C C15 H15A 109.5 . . ?
H15B C15 H15A 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16C C16 H16B 109.5 . . ?
N2 C17 C19 122.48(11) . . ?
N2 C17 H17 118.8 . . ?
C19 C17 H17 118.8 . . ?
C1 C18 C19 120.78(12) 3_775 . ?
C1 C18 H18 119.6 3_775 . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 119.26(11) . . ?
C20 C19 C17 118.37(11) . . ?
C18 C19 C17 122.33(12) . . ?
C3 C20 C19 119.78(12) 3_775 . ?
C3 C20 H20 120.1 3_775 . ?
C19 C20 H20 120.1 . . ?

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
C18 C1 C2 C3 -1.87(18) 3_775 . . . ?
C18 C1 C2 C4 176.35(11) 3_775 . . . ?
C1 C2 C3 C20 1.6(2) . . . 3_775 ?
C4 C2 C3 C20 -176.71(12) . . . 3_775 ?
C5 N1 C4 C2 -173.73(11) . . . . ?
C3 C2 C4 N1 165.36(12) . . . . ?
C1 C2 C4 N1 -12.88(19) . . . . ?
C4 N1 C5 C7 -11.64(16) . . . . ?
C4 N1 C5 C8 -134.80(12) . . . . ?
C4 N1 C5 C6 109.24(13) . . . . ?
N1 C5 C8 C13 1.39(16) . . . . ?
C7 C5 C8 C13 -125.00(13) . . . . ?
C6 C5 C8 C13 115.08(13) . . . . ?
N1 C5 C8 C9 -178.11(11) . . . . ?
C7 C5 C8 C9 55.49(15) . . . . ?
C6 C5 C8 C9 -64.42(15) . . . . ?
C13 C8 C9 C10 1.22(19) . . . . ?
C5 C8 C9 C10 -179.26(12) . . . . ?
C8 C9 C10 C11 -1.0(2) . . . . ?
C9 C10 C11 C12 -0.5(2) . . . . ?
C10 C11 C12 C13 1.77(19) . . . . ?
C10 C11 C12 C14 179.76(12) . . . . ?
C9 C8 C13 C12 0.05(18) . . . . ?
C5 C8 C13 C12 -179.45(11) . . . . ?
C11 C12 C13 C8 -1.53(18) . . . . ?
C14 C12 C13 C8 -179.47(11) . . . . ?
C17 N2 C14 C12 -134.39(12) . . . . ?
C17 N2 C14 C16 -10.17(17) . . . . ?
C17 N2 C14 C15 109.81(13) . . . . ?
C11 C12 C14 N2 174.26(11) . . . . ?
C13 C12 C14 N2 -7.84(16) . . . . ?
C11 C12 C14 C16 47.93(15) . . . . ?
C13 C12 C14 C16 -134.17(12) . . . . ?
C11 C12 C14 C15 -72.19(14) . . . . ?
C13 C12 C14 C15 105.72(13) . . . . ?
C14 N2 C17 C19 -174.45(11) . . . . ?
C1 C18 C19 C20 -2.11(19) 3_775 . . . ?
C1 C18 C19 C17 175.61(11) 3_775 . . . ?
N2 C17 C19 C20 169.47(13) . . . . ?
N2 C17 C19 C18 -8.3(2) . . . . ?
C18 C19 C20 C3 2.4(2) . . . 3_775 ?
C17 C19 C20 C3 -175.44(12) . . . 3_775 ?

_refine_diff_density_max         0.370
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.045

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_MC66_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 1538147'
_audit_update_record             
;
2017-03-15 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H78 N8, 2(C H Cl3)'
_chemical_formula_sum            'C80 H80 Cl6 N8'
_chemical_formula_weight         1366.22

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   24.2039(9)
_cell_length_b                   14.9856(6)
_cell_length_c                   19.4818(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.2140(10)
_cell_angle_gamma                90
_cell_volume                     6993.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9924
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      28.20

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_F_000             2872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    2.635
_shelx_estimated_absorpt_T_min   0.582
_shelx_estimated_absorpt_T_max   0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_process_details   'SADABS(Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72317
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         5.184
_diffrn_reflns_theta_max         89.698
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15946
_reflns_number_gt                10501
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0690P)²+8.3715P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15946
_refine_ls_number_parameters     861
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1615
_refine_ls_wR_factor_gt          0.1402
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_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_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 0.99405(8) 0.36583(15) 0.87704(12) 0.0167(5) Uani 1 1 d . . . . .
N2 N 0.75286(8) 0.17152(15) 0.83741(11) 0.0163(5) Uani 1 1 d . . . . .
N3 N 1.02663(9) 0.79124(15) 0.86810(12) 0.0184(5) Uani 1 1 d . . . . .
N4 N 1.21739(9) 0.12139(15) 0.88674(11) 0.0161(5) Uani 1 1 d . . . . .
C1 C 0.93784(10) 0.33858(18) 0.86854(13) 0.0144(5) Uani 1 1 d . . . . .
C2 C 0.92384(11) 0.25035(19) 0.85141(15) 0.0194(6) Uani 1 1 d . . . . .
H2 H 0.9525 0.2090 0.8452 0.023 Uiso 1 1 calc R U . . .
C3 C 0.86895(11) 0.2221(2) 0.84338(15) 0.0210(6) Uani 1 1 d . . . . .
H3 H 0.8605 0.1615 0.8319 0.025 Uiso 1 1 calc R U . . .
C4 C 0.82580(10) 0.28105(19) 0.85179(14) 0.0169(5) Uani 1 1 d . . . . .
C5 C 0.83990(10) 0.36941(18) 0.86700(13) 0.0157(5) Uani 1 1 d . . . . .
H5 H 0.8110 0.4110 0.8716 0.019 Uiso 1 1 calc R U . . .
C6 C 0.89486(10) 0.39883(18) 0.87574(13) 0.0154(5) Uani 1 1 d . . . . .
H6 H 0.9033 0.4596 0.8866 0.018 Uiso 1 1 calc R U . . .
C7 C 0.76723(10) 0.25251(19) 0.84517(14) 0.0178(6) Uani 1 1 d . . . . .
H7 H 0.7391 0.2964 0.8468 0.021 Uiso 1 1 calc R U . . .
C8 C 1.00951(10) 0.45699(17) 0.88376(14) 0.0143(5) Uani 1 1 d . . . . .
C9 C 0.98698(11) 0.51921(19) 0.83416(14) 0.0177(6) Uani 1 1 d . . . . .
H9 H 0.9617 0.5000 0.7951 0.021 Uiso 1 1 calc R U . . .
C10 C 1.00101(11) 0.60791(19) 0.84123(14) 0.0187(6) Uani 1 1 d . . . . .
H10 H 0.9848 0.6496 0.8075 0.022 Uiso 1 1 calc R U . . .
C11 C 1.03890(10) 0.63730(18) 0.89769(14) 0.0148(5) Uani 1 1 d . . . . .
C12 C 1.06274(10) 0.57493(18) 0.94573(14) 0.0168(5) Uani 1 1 d . . . . .
H12 H 1.0895 0.5938 0.9834 0.020 Uiso 1 1 calc R U . . .
C13 C 1.04801(10) 0.48534(18) 0.93959(14) 0.0163(5) Uani 1 1 d . . . . .
H13 H 1.0641 0.4436 0.9733 0.020 Uiso 1 1 calc R U . . .
C14 C 1.05315(11) 0.73259(19) 0.90632(14) 0.0179(6) Uani 1 1 d . . . . .
H14 H 1.0827 0.7503 0.9411 0.022 Uiso 1 1 calc R U . . .
C15 C 1.03864(10) 0.30182(17) 0.88732(14) 0.0153(5) Uani 1 1 d . . . . .
C16 C 1.07627(11) 0.29804(19) 0.83937(15) 0.0190(6) Uani 1 1 d . . . . .
H16 H 1.0705 0.3345 0.7991 0.023 Uiso 1 1 calc R U . . .
C17 C 1.12195(11) 0.24136(19) 0.85020(14) 0.0185(6) Uani 1 1 d . . . . .
H17 H 1.1476 0.2398 0.8176 0.022 Uiso 1 1 calc R U . . .
C18 C 1.13042(10) 0.18661(17) 0.90870(14) 0.0145(5) Uani 1 1 d . . . . .
C19 C 1.09145(10) 0.18933(18) 0.95542(14) 0.0166(5) Uani 1 1 d . . . . .
H19 H 1.0961 0.1510 0.9947 0.020 Uiso 1 1 calc R U . . .
C20 C 1.04620(10) 0.24699(18) 0.94531(14) 0.0173(5) Uani 1 1 d . . . . .
H20 H 1.0205 0.2489 0.9779 0.021 Uiso 1 1 calc R U . . .
C21 C 1.17853(10) 0.12594(18) 0.92333(14) 0.0161(5) Uani 1 1 d . . . . .
H21 H 1.1804 0.0880 0.9627 0.019 Uiso 1 1 calc R U . . .
C22 C 0.69393(10) 0.14350(18) 0.83240(14) 0.0162(5) Uani 1 1 d . . . . .
C23 C 0.69103(11) 0.0864(2) 0.89718(15) 0.0219(6) Uani 1 1 d . . . . .
H23A H 0.7161 0.0350 0.8969 0.033 Uiso 1 1 calc R U . . .
H23B H 0.6527 0.0653 0.8971 0.033 Uiso 1 1 calc R U . . .
H23C H 0.7025 0.1223 0.9388 0.033 Uiso 1 1 calc R U . . .
C24 C 0.65148(10) 0.21979(19) 0.83063(15) 0.0188(6) Uani 1 1 d . . . . .
H24A H 0.6593 0.2549 0.8734 0.028 Uiso 1 1 calc R U . . .
H24B H 0.6137 0.1950 0.8268 0.028 Uiso 1 1 calc R U . . .
H24C H 0.6543 0.2583 0.7906 0.028 Uiso 1 1 calc R U . . .
C25 C 0.68046(10) 0.08829(18) 0.76589(14) 0.0148(5) Uani 1 1 d . . . . .
C26 C 0.71256(10) 0.09760(17) 0.71213(13) 0.0142(5) Uani 1 1 d . . . . .
H26 H 0.7434 0.1374 0.7179 0.017 Uiso 1 1 calc R U . . .
C27 C 0.70057(10) 0.05010(17) 0.65041(14) 0.0148(5) Uani 1 1 d . . . . .
C28 C 0.65485(11) -0.00810(19) 0.64307(15) 0.0195(6) Uani 1 1 d . . . . .
H28 H 0.6456 -0.0408 0.6012 0.023 Uiso 1 1 calc R U . . .
C29 C 0.62302(11) -0.01849(19) 0.69618(15) 0.0206(6) Uani 1 1 d . . . . .
H29 H 0.5925 -0.0589 0.6907 0.025 Uiso 1 1 calc R U . . .
C30 C 0.63536(11) 0.02964(19) 0.75732(15) 0.0196(6) Uani 1 1 d . . . . .
H30 H 0.6131 0.0226 0.7933 0.023 Uiso 1 1 calc R U . . .
C31 C 1.04101(11) 0.88673(18) 0.87837(14) 0.0177(6) Uani 1 1 d . . . . .
C32 C 1.10410(12) 0.9020(2) 0.89545(17) 0.0295(7) Uani 1 1 d . . . . .
H32A H 1.1176 0.8776 0.9415 0.044 Uiso 1 1 calc R U . . .
H32B H 1.1120 0.9661 0.8951 0.044 Uiso 1 1 calc R U . . .
H32C H 1.1231 0.8721 0.8607 0.044 Uiso 1 1 calc R U . . .
C33 C 1.01140(15) 0.9207(2) 0.93774(17) 0.0329(7) Uani 1 1 d . . . . .
H33A H 0.9713 0.9088 0.9269 0.049 Uiso 1 1 calc R U . . .
H33B H 1.0176 0.9850 0.9435 0.049 Uiso 1 1 calc R U . . .
H33C H 1.0264 0.8899 0.9808 0.049 Uiso 1 1 calc R U . . .
C34 C 1.01922(10) 0.93651(18) 0.81119(14) 0.0168(5) Uani 1 1 d . . . . .
C35 C 1.01946(11) 1.02969(19) 0.81028(15) 0.0207(6) Uani 1 1 d . . . . .
H35 H 1.0331 1.0618 0.8513 0.025 Uiso 1 1 calc R U . . .
C36 C 1.0000 1.0755(3) 0.7500 0.0230(9) Uani 1 2 d S T P . .
H36 H 1.0000 1.1389 0.7500 0.028 Uiso 1 2 calc R U P . .
C37 C 1.0000 0.8916(3) 0.7500 0.0159(7) Uani 1 2 d S T P . .
H37 H 1.0000 0.8282 0.7500 0.019 Uiso 1 2 calc R U P . .
C38 C 1.26369(10) 0.05706(18) 0.90773(14) 0.0148(5) Uani 1 1 d . . . . .
C39 C 1.29921(11) 0.09341(19) 0.97338(14) 0.0193(6) Uani 1 1 d . . . . .
H39A H 1.3131 0.1530 0.9640 0.029 Uiso 1 1 calc R U . . .
H39B H 1.3309 0.0534 0.9871 0.029 Uiso 1 1 calc R U . . .
H39C H 1.2764 0.0970 1.0110 0.029 Uiso 1 1 calc R U . . .
C40 C 1.24121(11) -0.03611(18) 0.92141(15) 0.0186(6) Uani 1 1 d . . . . .
H40A H 1.2199 -0.0332 0.9605 0.028 Uiso 1 1 calc R U . . .
H40B H 1.2725 -0.0776 0.9325 0.028 Uiso 1 1 calc R U . . .
H40C H 1.2169 -0.0570 0.8799 0.028 Uiso 1 1 calc R U . . .
N1' N 0.51289(9) 0.31221(15) 0.61736(12) 0.0191(5) Uani 1 1 d . . . . .
N2' N 0.74576(8) 0.52761(15) 0.68189(11) 0.0146(4) Uani 1 1 d . . . . .
N3' N 0.45171(9) -0.10361(15) 0.64169(12) 0.0170(5) Uani 1 1 d . . . . .
N4' N 0.28817(9) 0.55414(15) 0.58753(12) 0.0170(5) Uani 1 1 d . . . . .
C1' C 0.57787(10) 0.43117(18) 0.65655(14) 0.0166(5) Uani 1 1 d . . . . .
H1' H 0.5472 0.4691 0.6614 0.020 Uiso 1 1 calc R U . . .
C2' C 0.63164(10) 0.46360(18) 0.67148(13) 0.0162(5) Uani 1 1 d . . . . .
H2' H 0.6374 0.5236 0.6867 0.019 Uiso 1 1 calc R U . . .
C3' C 0.67788(10) 0.40966(18) 0.66467(13) 0.0145(5) Uani 1 1 d . . . . .
C4' C 0.66771(10) 0.32085(18) 0.64513(13) 0.0161(5) Uani 1 1 d . . . . .
H4' H 0.6985 0.2824 0.6423 0.019 Uiso 1 1 calc R U . . .
C5' C 0.61389(10) 0.28717(18) 0.62978(14) 0.0162(5) Uani 1 1 d . . . . .
H5' H 0.6083 0.2266 0.6162 0.019 Uiso 1 1 calc R U . . .
C6' C 0.56798(10) 0.34253(18) 0.63427(13) 0.0146(5) Uani 1 1 d . . . . .
C7' C 0.73524(10) 0.44459(18) 0.67670(13) 0.0158(5) Uani 1 1 d . . . . .
H7' H 0.7655 0.4037 0.6807 0.019 Uiso 1 1 calc R U . . .
C8' C 0.49884(10) 0.22012(18) 0.60969(14) 0.0158(5) Uani 1 1 d . . . . .
C9' C 0.51570(11) 0.15963(19) 0.66268(15) 0.0198(6) Uani 1 1 d . . . . .
H9' H 0.5383 0.1792 0.7038 0.024 Uiso 1 1 calc R U . . .
C10' C 0.49976(11) 0.07122(19) 0.65582(14) 0.0191(6) Uani 1 1 d . . . . .
H10' H 0.5108 0.0309 0.6928 0.023 Uiso 1 1 calc R U . . .
C11' C 0.46757(10) 0.04025(18) 0.59523(14) 0.0157(5) Uani 1 1 d . . . . .
C12' C 0.45164(11) 0.10086(19) 0.54212(14) 0.0182(6) Uani 1 1 d . . . . .
H12' H 0.4306 0.0807 0.5001 0.022 Uiso 1 1 calc R U . . .
C13' C 0.46591(10) 0.18997(19) 0.54950(15) 0.0185(6) Uani 1 1 d . . . . .
H13' H 0.4532 0.2309 0.5134 0.022 Uiso 1 1 calc R U . . .
C14' C 0.45002(10) -0.05475(18) 0.58888(14) 0.0166(5) Uani 1 1 d . . . . .
H14' H 0.4373 -0.0790 0.5443 0.020 Uiso 1 1 calc R U . . .
C15' C 0.46777(10) 0.37527(18) 0.60214(14) 0.0171(5) Uani 1 1 d . . . . .
C16' C 0.43187(11) 0.38949(18) 0.65083(14) 0.0177(6) Uani 1 1 d . . . . .
H16' H 0.4387 0.3611 0.6948 0.021 Uiso 1 1 calc R U . . .
C17' C 0.38614(11) 0.44524(18) 0.63502(14) 0.0166(5) Uani 1 1 d . . . . .
H17' H 0.3615 0.4545 0.6681 0.020 Uiso 1 1 calc R U . . .
C18' C 0.37605(10) 0.48802(18) 0.57059(14) 0.0166(5) Uani 1 1 d . . . . .
C19' C 0.41370(11) 0.4755(2) 0.52403(15) 0.0220(6) Uani 1 1 d . . . . .
H19' H 0.4080 0.5060 0.4808 0.026 Uiso 1 1 calc R U . . .
C20' C 0.45954(11) 0.41929(19) 0.53919(15) 0.0208(6) Uani 1 1 d . . . . .
H20' H 0.4849 0.4113 0.5067 0.025 Uiso 1 1 calc R U . . .
C21' C 0.32625(11) 0.54388(18) 0.55013(14) 0.0176(5) Uani 1 1 d . . . . .
H21' H 0.3226 0.5736 0.5067 0.021 Uiso 1 1 calc R U . . .
C22' C 0.80415(10) 0.56069(18) 0.69242(14) 0.0160(5) Uani 1 1 d . . . . .
C23' C 0.80758(11) 0.62737(19) 0.63327(14) 0.0202(6) Uani 1 1 d . . . . .
H23D H 0.7955 0.5981 0.5886 0.030 Uiso 1 1 calc R U . . .
H23E H 0.8462 0.6481 0.6350 0.030 Uiso 1 1 calc R U . . .
H23F H 0.7832 0.6784 0.6384 0.030 Uiso 1 1 calc R U . . .
C24' C 0.84872(10) 0.48802(19) 0.68990(14) 0.0186(6) Uani 1 1 d . . . . .
H24D H 0.8471 0.4455 0.7278 0.028 Uiso 1 1 calc R U . . .
H24E H 0.8858 0.5157 0.6949 0.028 Uiso 1 1 calc R U . . .
H24F H 0.8416 0.4566 0.6454 0.028 Uiso 1 1 calc R U . . .
C25' C 0.43177(10) -0.19705(18) 0.63822(14) 0.0160(5) Uani 1 1 d . . . . .
C26' C 0.43077(12) -0.2408(2) 0.56673(15) 0.0243(6) Uani 1 1 d . . . . .
H26A H 0.4051 -0.2079 0.5322 0.036 Uiso 1 1 calc R U . . .
H26B H 0.4182 -0.3027 0.5687 0.036 Uiso 1 1 calc R U . . .
H26C H 0.4684 -0.2396 0.5536 0.036 Uiso 1 1 calc R U . . .
C27' C 0.37262(11) -0.1937(2) 0.65803(15) 0.0218(6) Uani 1 1 d . . . . .
H27A H 0.3737 -0.1643 0.7031 0.033 Uiso 1 1 calc R U . . .
H27B H 0.3583 -0.2546 0.6608 0.033 Uiso 1 1 calc R U . . .
H27C H 0.3481 -0.1601 0.6228 0.033 Uiso 1 1 calc R U . . .
C28' C 0.46852(10) -0.24935(18) 0.69507(14) 0.0158(5) Uani 1 1 d . . . . .
C29' C 0.46848(11) -0.34279(18) 0.69586(14) 0.0193(6) Uani 1 1 d . . . . .
H29' H 0.4469 -0.3750 0.6595 0.023 Uiso 1 1 calc R U . . .
C30' C 0.5000 -0.3882(3) 0.7500 0.0196(8) Uani 1 2 d S T P . .
H30' H 0.5000 -0.4515 0.7500 0.024 Uiso 1 2 calc R U P . .
C31' C 0.5000 -0.2050(3) 0.7500 0.0155(7) Uani 1 2 d S T P . .
H31' H 0.5000 -0.1416 0.7500 0.019 Uiso 1 2 calc R U P . .
C32' C 0.23917(10) 0.60958(18) 0.56039(13) 0.0156(5) Uani 1 1 d . . . . .
C33' C 0.25683(11) 0.69868(19) 0.53161(15) 0.0209(6) Uani 1 1 d . . . . .
H33D H 0.2806 0.7313 0.5682 0.031 Uiso 1 1 calc R U . . .
H33E H 0.2236 0.7343 0.5153 0.031 Uiso 1 1 calc R U . . .
H33F H 0.2776 0.6875 0.4929 0.031 Uiso 1 1 calc R U . . .
C34' C 0.20387(12) 0.5570(2) 0.50215(15) 0.0236(6) Uani 1 1 d . . . . .
H34A H 0.2261 0.5451 0.4649 0.035 Uiso 1 1 calc R U . . .
H34B H 0.1708 0.5919 0.4838 0.035 Uiso 1 1 calc R U . . .
H34C H 0.1921 0.5003 0.5206 0.035 Uiso 1 1 calc R U . . .
C35' C 0.20428(10) 0.62695(18) 0.61881(14) 0.0166(5) Uani 1 1 d . . . . .
C36' C 0.15674(11) 0.6806(2) 0.60517(15) 0.0231(6) Uani 1 1 d . . . . .
H36' H 0.1464 0.7044 0.5600 0.028 Uiso 1 1 calc R U . . .
C37' C 0.12458(11) 0.6995(2) 0.65682(16) 0.0268(7) Uani 1 1 d . . . . .
H37' H 0.0931 0.7377 0.6473 0.032 Uiso 1 1 calc R U . . .
C38' C 0.13838(11) 0.6628(2) 0.72231(16) 0.0239(6) Uani 1 1 d . . . . .
H38' H 0.1162 0.6759 0.7576 0.029 Uiso 1 1 calc R U . . .
C39' C 0.18453(10) 0.60689(18) 0.73680(14) 0.0168(5) Uani 1 1 d . . . . .
C40' C 0.21738(10) 0.59090(17) 0.68486(13) 0.0149(5) Uani 1 1 d . . . . .
H40' H 0.2496 0.5544 0.6949 0.018 Uiso 1 1 calc R U . . .
C41 C 0.81573(12) 0.9808(2) 0.83184(17) 0.0307(7) Uani 1 1 d . . . . .
H41 H 0.7915 1.0341 0.8194 0.037 Uiso 1 1 calc R U . . .
Cl1 Cl 0.67253(3) 0.73171(7) 0.54212(5) 0.0416(2) Uani 1 1 d . . . . .
Cl2 Cl 0.70194(4) 0.77727(6) 0.68733(5) 0.0414(2) Uani 1 1 d . . . . .
Cl3 Cl 0.59387(3) 0.70049(7) 0.63832(5) 0.0442(2) Uani 1 1 d . . . . .
C42 C 0.66506(12) 0.7019(2) 0.62784(17) 0.0307(7) Uani 1 1 d . . . . .
H42 H 0.6808 0.6408 0.6374 0.037 Uiso 1 1 calc R U . . .
Cl4 Cl 0.86320(4) 0.97218(7) 0.77202(5) 0.0448(2) Uani 1 1 d . . . . .
Cl5 Cl 0.85318(4) 0.99747(8) 0.91618(5) 0.0520(3) Uani 1 1 d . . . . .
Cl6 Cl 0.77307(4) 0.88683(7) 0.83021(7) 0.0639(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.407(3) . ?
N1 C8 1.418(3) . ?
N1 C15 1.436(3) . ?
N2 C7 1.266(4) . ?
N2 C22 1.476(3) . ?
N3 C14 1.266(3) . ?
N3 C31 1.480(3) . ?
N4 C21 1.261(3) . ?
N4 C38 1.490(3) . ?
C1 C2 1.394(4) . ?
C1 C6 1.400(4) . ?
C2 C3 1.382(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(4) . ?
C4 C7 1.469(3) . ?
C5 C6 1.389(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.394(4) . ?
C8 C9 1.397(4) . ?
C9 C10 1.374(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.399(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(4) . ?
C11 C14 1.473(4) . ?
C12 C13 1.390(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.388(4) . ?
C15 C16 1.396(4) . ?
C16 C17 1.386(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.402(4) . ?
C18 C21 1.473(3) . ?
C19 C20 1.387(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C25 1.533(4) . ?
C22 C24 1.534(4) . ?
C22 C23 1.535(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.393(4) . ?
C25 C26 1.397(4) . ?
C26 C27 1.392(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.400(4) . ?
C27 C38 1.524(4) 2_756 ?
C28 C29 1.384(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C33 1.532(4) . ?
C31 C32 1.533(4) . ?
C31 C34 1.533(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C37 1.390(3) . ?
C34 C35 1.397(4) . ?
C35 C36 1.383(3) . ?
C35 H35 0.9500 . ?
C36 C35 1.383(3) 2_756 ?
C36 H36 0.9500 . ?
C37 C34 1.390(3) 2_756 ?
C37 H37 0.9500 . ?
C38 C27 1.524(4) 2_756 ?
C38 C40 1.536(4) . ?
C38 C39 1.535(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N1' C6' 1.403(3) . ?
N1' C8' 1.424(3) . ?
N1' C15' 1.443(3) . ?
N2' C7' 1.271(3) . ?
N2' C22' 1.484(3) . ?
N3' C14' 1.259(3) . ?
N3' C25' 1.479(3) . ?
N4' C21' 1.263(3) . ?
N4' C32' 1.482(3) . ?
C1' C2' 1.381(3) . ?
C1' C6' 1.407(4) . ?
C1' H1' 0.9500 . ?
C2' C3' 1.402(4) . ?
C2' H2' 0.9500 . ?
C3' C4' 1.396(4) . ?
C3' C7' 1.471(3) . ?
C4' C5' 1.389(3) . ?
C4' H4' 0.9500 . ?
C5' C6' 1.399(4) . ?
C5' H5' 0.9500 . ?
C7' H7' 0.9500 . ?
C8' C9' 1.391(4) . ?
C8' C13' 1.396(4) . ?
C9' C10' 1.381(4) . ?
C9' H9' 0.9500 . ?
C10' C11' 1.398(4) . ?
C10' H10' 0.9500 . ?
C11' C12' 1.389(4) . ?
C11' C14' 1.486(4) . ?
C12' C13' 1.382(4) . ?
C12' H12' 0.9500 . ?
C13' H13' 0.9500 . ?
C14' H14' 0.9500 . ?
C15' C20' 1.382(4) . ?
C15' C16' 1.391(4) . ?
C16' C17' 1.386(4) . ?
C16' H16' 0.9500 . ?
C17' C18' 1.399(4) . ?
C17' H17' 0.9500 . ?
C18' C19' 1.387(4) . ?
C18' C21' 1.475(4) . ?
C19' C20' 1.391(4) . ?
C19' H19' 0.9500 . ?
C20' H20' 0.9500 . ?
C21' H21' 0.9500 . ?
C22' C39' 1.532(4) 2_656 ?
C22' C23' 1.537(4) . ?
C22' C24' 1.538(4) . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 0.9800 . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C25' C28' 1.533(4) . ?
C25' C27' 1.536(4) . ?
C25' C26' 1.536(4) . ?
C26' H26A 0.9800 . ?
C26' H26B 0.9800 . ?
C26' H26C 0.9800 . ?
C27' H27A 0.9800 . ?
C27' H27B 0.9800 . ?
C27' H27C 0.9800 . ?
C28' C31' 1.391(3) . ?
C28' C29' 1.400(4) . ?
C29' C30' 1.388(3) . ?
C29' H29' 0.9500 . ?
C30' C29' 1.388(3) 2_656 ?
C30' H30' 0.9500 . ?
C31' C28' 1.391(3) 2_656 ?
C31' H31' 0.9500 . ?
C32' C33' 1.532(4) . ?
C32' C35' 1.533(4) . ?
C32' C34' 1.537(4) . ?
C33' H33D 0.9800 . ?
C33' H33E 0.9800 . ?
C33' H33F 0.9800 . ?
C34' H34A 0.9800 . ?
C34' H34B 0.9800 . ?
C34' H34C 0.9800 . ?
C35' C40' 1.390(4) . ?
C35' C36' 1.398(4) . ?
C36' C37' 1.387(4) . ?
C36' H36' 0.9500 . ?
C37' C38' 1.386(4) . ?
C37' H37' 0.9500 . ?
C38' C39' 1.393(4) . ?
C38' H38' 0.9500 . ?
C39' C40' 1.394(4) . ?
C39' C22' 1.532(4) 2_656 ?
C40' H40' 0.9500 . ?
C41 Cl6 1.744(3) . ?
C41 Cl4 1.754(3) . ?
C41 Cl5 1.777(4) . ?
C41 H41 1.0000 . ?
Cl1 C42 1.763(3) . ?
Cl2 C42 1.766(4) . ?
Cl3 C42 1.764(3) . ?
C42 H42 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C8 121.9(2) . . ?
C1 N1 C15 121.1(2) . . ?
C8 N1 C15 116.6(2) . . ?
C7 N2 C22 121.8(2) . . ?
C14 N3 C31 120.1(2) . . ?
C21 N4 C38 118.2(2) . . ?
C2 C1 C6 118.5(2) . . ?
C2 C1 N1 120.1(2) . . ?
C6 C1 N1 121.4(2) . . ?
C3 C2 C1 121.0(2) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 121.1(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 117.6(2) . . ?
C5 C4 C7 120.1(2) . . ?
C3 C4 C7 122.3(3) . . ?
C6 C5 C4 122.1(2) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C1 119.7(2) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
N2 C7 C4 122.4(2) . . ?
N2 C7 H7 118.8 . . ?
C4 C7 H7 118.8 . . ?
C13 C8 C9 119.2(2) . . ?
C13 C8 N1 120.3(2) . . ?
C9 C8 N1 120.5(2) . . ?
C10 C9 C8 120.7(2) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.5(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 118.7(2) . . ?
C12 C11 C14 120.5(2) . . ?
C10 C11 C14 120.8(2) . . ?
C11 C12 C13 121.0(2) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C8 119.8(2) . . ?
C12 C13 H13 120.1 . . ?
C8 C13 H13 120.1 . . ?
N3 C14 C11 121.0(2) . . ?
N3 C14 H14 119.5 . . ?
C11 C14 H14 119.5 . . ?
C20 C15 C16 119.9(2) . . ?
C20 C15 N1 121.2(2) . . ?
C16 C15 N1 118.9(2) . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.4(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C19 118.6(2) . . ?
C17 C18 C21 122.7(2) . . ?
C19 C18 C21 118.6(2) . . ?
C20 C19 C18 121.1(2) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C15 119.6(2) . . ?
C19 C20 H20 120.2 . . ?
C15 C20 H20 120.2 . . ?
N4 C21 C18 123.9(2) . . ?
N4 C21 H21 118.1 . . ?
C18 C21 H21 118.1 . . ?
N2 C22 C25 107.2(2) . . ?
N2 C22 C24 115.3(2) . . ?
C25 C22 C24 108.8(2) . . ?
N2 C22 C23 105.2(2) . . ?
C25 C22 C23 111.4(2) . . ?
C24 C22 C23 109.0(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 118.9(2) . . ?
C30 C25 C22 120.7(2) . . ?
C26 C25 C22 120.4(2) . . ?
C27 C26 C25 121.8(2) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C26 C27 C28 118.1(2) . . ?
C26 C27 C38 122.5(2) . 2_756 ?
C28 C27 C38 119.4(2) . 2_756 ?
C29 C28 C27 120.7(3) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 120.6(2) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C25 120.0(2) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
N3 C31 C33 107.3(2) . . ?
N3 C31 C32 112.4(2) . . ?
C33 C31 C32 110.2(3) . . ?
N3 C31 C34 108.0(2) . . ?
C33 C31 C34 110.0(2) . . ?
C32 C31 C34 108.9(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C37 C34 C35 118.3(3) . . ?
C37 C34 C31 121.9(3) . . ?
C35 C34 C31 119.7(2) . . ?
C36 C35 C34 120.3(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C35 120.5(4) 2_756 . ?
C35 C36 H36 119.7 2_756 . ?
C35 C36 H36 119.7 . . ?
C34 C37 C34 122.1(4) 2_756 . ?
C34 C37 H37 118.9 2_756 . ?
C34 C37 H37 118.9 . . ?
N4 C38 C27 108.9(2) . 2_756 ?
N4 C38 C40 111.4(2) . . ?
C27 C38 C40 108.6(2) 2_756 . ?
N4 C38 C39 108.0(2) . . ?
C27 C38 C39 109.5(2) 2_756 . ?
C40 C38 C39 110.4(2) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C6' N1' C8' 122.9(2) . . ?
C6' N1' C15' 120.2(2) . . ?
C8' N1' C15' 116.8(2) . . ?
C7' N2' C22' 120.9(2) . . ?
C14' N3' C25' 122.7(2) . . ?
C21' N4' C32' 118.4(2) . . ?
C2' C1' C6' 120.7(2) . . ?
C2' C1' H1' 119.6 . . ?
C6' C1' H1' 119.6 . . ?
C1' C2' C3' 121.2(3) . . ?
C1' C2' H2' 119.4 . . ?
C3' C2' H2' 119.4 . . ?
C4' C3' C2' 117.6(2) . . ?
C4' C3' C7' 120.5(2) . . ?
C2' C3' C7' 121.9(2) . . ?
C5' C4' C3' 121.9(2) . . ?
C5' C4' H4' 119.1 . . ?
C3' C4' H4' 119.1 . . ?
C4' C5' C6' 120.0(2) . . ?
C4' C5' H5' 120.0 . . ?
C6' C5' H5' 120.0 . . ?
C5' C6' N1' 122.0(2) . . ?
C5' C6' C1' 118.5(2) . . ?
N1' C6' C1' 119.5(2) . . ?
N2' C7' C3' 122.3(2) . . ?
N2' C7' H7' 118.8 . . ?
C3' C7' H7' 118.8 . . ?
C9' C8' C13' 119.0(2) . . ?
C9' C8' N1' 120.9(2) . . ?
C13' C8' N1' 120.1(2) . . ?
C10' C9' C8' 120.4(3) . . ?
C10' C9' H9' 119.8 . . ?
C8' C9' H9' 119.8 . . ?
C9' C10' C11' 121.0(3) . . ?
C9' C10' H10' 119.5 . . ?
C11' C10' H10' 119.5 . . ?
C12' C11' C10' 118.3(3) . . ?
C12' C11' C14' 121.2(2) . . ?
C10' C11' C14' 120.5(2) . . ?
C13' C12' C11' 121.0(3) . . ?
C13' C12' H12' 119.5 . . ?
C11' C12' H12' 119.5 . . ?
C12' C13' C8' 120.3(3) . . ?
C12' C13' H13' 119.8 . . ?
C8' C13' H13' 119.8 . . ?
N3' C14' C11' 120.9(2) . . ?
N3' C14' H14' 119.5 . . ?
C11' C14' H14' 119.5 . . ?
C20' C15' C16' 120.5(2) . . ?
C20' C15' N1' 120.3(2) . . ?
C16' C15' N1' 119.2(2) . . ?
C17' C16' C15' 119.8(3) . . ?
C17' C16' H16' 120.1 . . ?
C15' C16' H16' 120.1 . . ?
C16' C17' C18' 120.5(2) . . ?
C16' C17' H17' 119.8 . . ?
C18' C17' H17' 119.8 . . ?
C19' C18' C17' 118.5(2) . . ?
C19' C18' C21' 119.2(2) . . ?
C17' C18' C21' 122.2(2) . . ?
C18' C19' C20' 121.4(3) . . ?
C18' C19' H19' 119.3 . . ?
C20' C19' H19' 119.3 . . ?
C15' C20' C19' 119.2(3) . . ?
C15' C20' H20' 120.4 . . ?
C19' C20' H20' 120.4 . . ?
N4' C21' C18' 123.3(2) . . ?
N4' C21' H21' 118.4 . . ?
C18' C21' H21' 118.4 . . ?
N2' C22' C39' 108.6(2) . 2_656 ?
N2' C22' C23' 105.4(2) . . ?
C39' C22' C23' 111.1(2) 2_656 . ?
N2' C22' C24' 114.7(2) . . ?
C39' C22' C24' 108.2(2) 2_656 . ?
C23' C22' C24' 108.9(2) . . ?
C22' C23' H23D 109.5 . . ?
C22' C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C22' C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C22' C24' H24D 109.5 . . ?
C22' C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C22' C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
N3' C25' C28' 107.4(2) . . ?
N3' C25' C27' 105.5(2) . . ?
C28' C25' C27' 107.5(2) . . ?
N3' C25' C26' 114.1(2) . . ?
C28' C25' C26' 111.7(2) . . ?
C27' C25' C26' 110.3(2) . . ?
C25' C26' H26A 109.5 . . ?
C25' C26' H26B 109.5 . . ?
H26A C26' H26B 109.5 . . ?
C25' C26' H26C 109.5 . . ?
H26A C26' H26C 109.5 . . ?
H26B C26' H26C 109.5 . . ?
C25' C27' H27A 109.5 . . ?
C25' C27' H27B 109.5 . . ?
H27A C27' H27B 109.5 . . ?
C25' C27' H27C 109.5 . . ?
H27A C27' H27C 109.5 . . ?
H27B C27' H27C 109.5 . . ?
C31' C28' C29' 118.1(3) . . ?
C31' C28' C25' 120.6(2) . . ?
C29' C28' C25' 121.2(2) . . ?
C30' C29' C28' 119.8(3) . . ?
C30' C29' H29' 120.1 . . ?
C28' C29' H29' 120.1 . . ?
C29' C30' C29' 121.4(4) 2_656 . ?
C29' C30' H30' 119.3 2_656 . ?
C29' C30' H30' 119.3 . . ?
C28' C31' C28' 122.9(4) 2_656 . ?
C28' C31' H31' 118.6 2_656 . ?
C28' C31' H31' 118.6 . . ?
N4' C32' C33' 111.6(2) . . ?
N4' C32' C35' 109.1(2) . . ?
C33' C32' C35' 109.6(2) . . ?
N4' C32' C34' 107.9(2) . . ?
C33' C32' C34' 109.4(2) . . ?
C35' C32' C34' 109.1(2) . . ?
C32' C33' H33D 109.5 . . ?
C32' C33' H33E 109.5 . . ?
H33D C33' H33E 109.5 . . ?
C32' C33' H33F 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
C32' C34' H34A 109.5 . . ?
C32' C34' H34B 109.5 . . ?
H34A C34' H34B 109.5 . . ?
C32' C34' H34C 109.5 . . ?
H34A C34' H34C 109.5 . . ?
H34B C34' H34C 109.5 . . ?
C40' C35' C36' 118.2(3) . . ?
C40' C35' C32' 123.0(2) . . ?
C36' C35' C32' 118.8(2) . . ?
C37' C36' C35' 120.8(3) . . ?
C37' C36' H36' 119.6 . . ?
C35' C36' H36' 119.6 . . ?
C38' C37' C36' 120.0(3) . . ?
C38' C37' H37' 120.0 . . ?
C36' C37' H37' 120.0 . . ?
C37' C38' C39' 120.4(3) . . ?
C37' C38' H38' 119.8 . . ?
C39' C38' H38' 119.8 . . ?
C38' C39' C40' 118.7(2) . . ?
C38' C39' C22' 119.3(2) . 2_656 ?
C40' C39' C22' 121.9(2) . 2_656 ?
C35' C40' C39' 121.8(2) . . ?
C35' C40' H40' 119.1 . . ?
C39' C40' H40' 119.1 . . ?
Cl6 C41 Cl4 111.73(19) . . ?
Cl6 C41 Cl5 110.64(19) . . ?
Cl4 C41 Cl5 109.18(17) . . ?
Cl6 C41 H41 108.4 . . ?
Cl4 C41 H41 108.4 . . ?
Cl5 C41 H41 108.4 . . ?
Cl1 C42 Cl3 110.29(18) . . ?
Cl1 C42 Cl2 110.44(17) . . ?
Cl3 C42 Cl2 110.02(18) . . ?
Cl1 C42 H42 108.7 . . ?
Cl3 C42 H42 108.7 . . ?
Cl2 C42 H42 108.7 . . ?

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
C8 N1 C1 C2 170.0(3) . . . . ?
C15 N1 C1 C2 -17.3(4) . . . . ?
C8 N1 C1 C6 -8.8(4) . . . . ?
C15 N1 C1 C6 163.9(2) . . . . ?
C6 C1 C2 C3 -1.6(4) . . . . ?
N1 C1 C2 C3 179.5(3) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C2 C3 C4 C5 1.4(4) . . . . ?
C2 C3 C4 C7 -178.6(3) . . . . ?
C3 C4 C5 C6 -1.9(4) . . . . ?
C7 C4 C5 C6 178.1(2) . . . . ?
C4 C5 C6 C1 0.6(4) . . . . ?
C2 C1 C6 C5 1.1(4) . . . . ?
N1 C1 C6 C5 -180.0(2) . . . . ?
C22 N2 C7 C4 178.6(2) . . . . ?
C5 C4 C7 N2 -173.7(3) . . . . ?
C3 C4 C7 N2 6.3(4) . . . . ?
C1 N1 C8 C13 127.0(3) . . . . ?
C15 N1 C8 C13 -46.0(3) . . . . ?
C1 N1 C8 C9 -53.9(4) . . . . ?
C15 N1 C8 C9 133.1(3) . . . . ?
C13 C8 C9 C10 -2.2(4) . . . . ?
N1 C8 C9 C10 178.7(2) . . . . ?
C8 C9 C10 C11 1.1(4) . . . . ?
C9 C10 C11 C12 1.1(4) . . . . ?
C9 C10 C11 C14 -178.7(2) . . . . ?
C10 C11 C12 C13 -2.3(4) . . . . ?
C14 C11 C12 C13 177.5(2) . . . . ?
C11 C12 C13 C8 1.2(4) . . . . ?
C9 C8 C13 C12 1.0(4) . . . . ?
N1 C8 C13 C12 -179.8(2) . . . . ?
C31 N3 C14 C11 179.0(2) . . . . ?
C12 C11 C14 N3 -171.0(3) . . . . ?
C10 C11 C14 N3 8.8(4) . . . . ?
C1 N1 C15 C20 -63.1(3) . . . . ?
C8 N1 C15 C20 110.0(3) . . . . ?
C1 N1 C15 C16 119.8(3) . . . . ?
C8 N1 C15 C16 -67.2(3) . . . . ?
C20 C15 C16 C17 -1.6(4) . . . . ?
N1 C15 C16 C17 175.6(2) . . . . ?
C15 C16 C17 C18 0.8(4) . . . . ?
C16 C17 C18 C19 0.9(4) . . . . ?
C16 C17 C18 C21 -179.2(2) . . . . ?
C17 C18 C19 C20 -2.0(4) . . . . ?
C21 C18 C19 C20 178.2(2) . . . . ?
C18 C19 C20 C15 1.2(4) . . . . ?
C16 C15 C20 C19 0.5(4) . . . . ?
N1 C15 C20 C19 -176.6(2) . . . . ?
C38 N4 C21 C18 179.8(2) . . . . ?
C17 C18 C21 N4 3.8(4) . . . . ?
C19 C18 C21 N4 -176.4(3) . . . . ?
C7 N2 C22 C25 126.6(3) . . . . ?
C7 N2 C22 C24 5.3(4) . . . . ?
C7 N2 C22 C23 -114.7(3) . . . . ?
N2 C22 C25 C30 159.5(2) . . . . ?
C24 C22 C25 C30 -75.2(3) . . . . ?
C23 C22 C25 C30 44.9(3) . . . . ?
N2 C22 C25 C26 -22.0(3) . . . . ?
C24 C22 C25 C26 103.3(3) . . . . ?
C23 C22 C25 C26 -136.6(2) . . . . ?
C30 C25 C26 C27 0.2(4) . . . . ?
C22 C25 C26 C27 -178.4(2) . . . . ?
C25 C26 C27 C28 0.1(4) . . . . ?
C25 C26 C27 C38 -177.9(2) . . . 2_756 ?
C26 C27 C28 C29 -0.7(4) . . . . ?
C38 C27 C28 C29 177.4(2) 2_756 . . . ?
C27 C28 C29 C30 1.0(4) . . . . ?
C28 C29 C30 C25 -0.7(4) . . . . ?
C26 C25 C30 C29 0.1(4) . . . . ?
C22 C25 C30 C29 178.7(2) . . . . ?
C14 N3 C31 C33 -82.3(3) . . . . ?
C14 N3 C31 C32 39.0(3) . . . . ?
C14 N3 C31 C34 159.1(2) . . . . ?
N3 C31 C34 C37 -11.3(3) . . . . ?
C33 C31 C34 C37 -128.1(2) . . . . ?
C32 C31 C34 C37 111.0(3) . . . . ?
N3 C31 C34 C35 170.0(2) . . . . ?
C33 C31 C34 C35 53.2(3) . . . . ?
C32 C31 C34 C35 -67.6(3) . . . . ?
C37 C34 C35 C36 1.2(3) . . . . ?
C31 C34 C35 C36 179.9(2) . . . . ?
C34 C35 C36 C35 -0.60(18) . . . 2_756 ?
C35 C34 C37 C34 -0.58(17) . . . 2_756 ?
C31 C34 C37 C34 -179.3(3) . . . 2_756 ?
C21 N4 C38 C27 169.4(2) . . . 2_756 ?
C21 N4 C38 C40 49.5(3) . . . . ?
C21 N4 C38 C39 -71.8(3) . . . . ?
C6' C1' C2' C3' 0.3(4) . . . . ?
C1' C2' C3' C4' -2.7(4) . . . . ?
C1' C2' C3' C7' 176.6(2) . . . . ?
C2' C3' C4' C5' 2.8(4) . . . . ?
C7' C3' C4' C5' -176.5(2) . . . . ?
C3' C4' C5' C6' -0.6(4) . . . . ?
C4' C5' C6' N1' 178.1(2) . . . . ?
C4' C5' C6' C1' -1.9(4) . . . . ?
C8' N1' C6' C5' 14.6(4) . . . . ?
C15' N1' C6' C5' -161.1(3) . . . . ?
C8' N1' C6' C1' -165.4(2) . . . . ?
C15' N1' C6' C1' 18.9(4) . . . . ?
C2' C1' C6' C5' 2.1(4) . . . . ?
C2' C1' C6' N1' -178.0(2) . . . . ?
C22' N2' C7' C3' -178.6(2) . . . . ?
C4' C3' C7' N2' 166.7(3) . . . . ?
C2' C3' C7' N2' -12.6(4) . . . . ?
C6' N1' C8' C9' 55.3(4) . . . . ?
C15' N1' C8' C9' -128.9(3) . . . . ?
C6' N1' C8' C13' -127.2(3) . . . . ?
C15' N1' C8' C13' 48.6(3) . . . . ?
C13' C8' C9' C10' -0.4(4) . . . . ?
N1' C8' C9' C10' 177.2(2) . . . . ?
C8' C9' C10' C11' 1.4(4) . . . . ?
C9' C10' C11' C12' -0.4(4) . . . . ?
C9' C10' C11' C14' -179.1(2) . . . . ?
C10' C11' C12' C13' -1.7(4) . . . . ?
C14' C11' C12' C13' 177.0(2) . . . . ?
C11' C12' C13' C8' 2.8(4) . . . . ?
C9' C8' C13' C12' -1.7(4) . . . . ?
N1' C8' C13' C12' -179.3(2) . . . . ?
C25' N3' C14' C11' 176.6(2) . . . . ?
C12' C11' C14' N3' -161.5(3) . . . . ?
C10' C11' C14' N3' 17.1(4) . . . . ?
C6' N1' C15' C20' 75.4(3) . . . . ?
C8' N1' C15' C20' -100.5(3) . . . . ?
C6' N1' C15' C16' -106.2(3) . . . . ?
C8' N1' C15' C16' 77.9(3) . . . . ?
C20' C15' C16' C17' 2.8(4) . . . . ?
N1' C15' C16' C17' -175.6(2) . . . . ?
C15' C16' C17' C18' -0.6(4) . . . . ?
C16' C17' C18' C19' -2.0(4) . . . . ?
C16' C17' C18' C21' 176.5(2) . . . . ?
C17' C18' C19' C20' 2.4(4) . . . . ?
C21' C18' C19' C20' -176.2(3) . . . . ?
C16' C15' C20' C19' -2.4(4) . . . . ?
N1' C15' C20' C19' 176.0(2) . . . . ?
C18' C19' C20' C15' -0.2(4) . . . . ?
C32' N4' C21' C18' -178.0(2) . . . . ?
C19' C18' C21' N4' 175.4(3) . . . . ?
C17' C18' C21' N4' -3.1(4) . . . . ?
C7' N2' C22' C39' -116.1(3) . . . 2_656 ?
C7' N2' C22' C23' 124.8(3) . . . . ?
C7' N2' C22' C24' 5.1(3) . . . . ?
C14' N3' C25' C28' 147.1(2) . . . . ?
C14' N3' C25' C27' -98.5(3) . . . . ?
C14' N3' C25' C26' 22.8(3) . . . . ?
N3' C25' C28' C31' 18.5(3) . . . . ?
C27' C25' C28' C31' -94.6(3) . . . . ?
C26' C25' C28' C31' 144.3(2) . . . . ?
N3' C25' C28' C29' -165.9(2) . . . . ?
C27' C25' C28' C29' 81.0(3) . . . . ?
C26' C25' C28' C29' -40.1(3) . . . . ?
C31' C28' C29' C30' -1.0(3) . . . . ?
C25' C28' C29' C30' -176.7(2) . . . . ?
C28' C29' C30' C29' 0.49(18) . . . 2_656 ?
C29' C28' C31' C28' 0.48(17) . . . 2_656 ?
C25' C28' C31' C28' 176.2(3) . . . 2_656 ?
C21' N4' C32' C33' -48.3(3) . . . . ?
C21' N4' C32' C35' -169.6(2) . . . . ?
C21' N4' C32' C34' 71.9(3) . . . . ?
N4' C32' C35' C40' -2.7(3) . . . . ?
C33' C32' C35' C40' -125.2(3) . . . . ?
C34' C32' C35' C40' 115.0(3) . . . . ?
N4' C32' C35' C36' 178.0(2) . . . . ?
C33' C32' C35' C36' 55.5(3) . . . . ?
C34' C32' C35' C36' -64.3(3) . . . . ?
C40' C35' C36' C37' 2.0(4) . . . . ?
C32' C35' C36' C37' -178.7(3) . . . . ?
C35' C36' C37' C38' -2.0(5) . . . . ?
C36' C37' C38' C39' 0.0(5) . . . . ?
C37' C38' C39' C40' 2.0(4) . . . . ?
C37' C38' C39' C22' -174.6(3) . . . 2_656 ?
C36' C35' C40' C39' 0.1(4) . . . . ?
C32' C35' C40' C39' -179.2(2) . . . . ?
C38' C39' C40' C35' -2.0(4) . . . . ?
C22' C39' C40' C35' 174.5(2) 2_656 . . . ?

_refine_diff_density_max         1.117
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.073


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1524540'
_audit_update_record             
;
2016-12-26 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H60 N4'
_chemical_formula_sum            'C64 H60 N4'
_chemical_formula_weight         885.16

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.1510(4)
_cell_length_b                   17.5803(5)
_cell_length_c                   8.6794(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.025(2)
_cell_angle_gamma                90
_cell_volume                     2450.81(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3441
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      26.49

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.070
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   'SADABS (Bruker, 2006)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14923
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.536
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             4607
_reflns_number_gt                3117
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0418P)²+0.8024P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4607
_refine_ls_number_parameters     311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.1291
_refine_ls_wR_factor_gt          0.1133
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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_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 0.36630(10) 0.64431(11) 0.3052(2) 0.0342(5) Uani 1 1 d . . . . .
N2 N 0.37859(12) 0.37116(11) 0.3119(2) 0.0447(5) Uani 1 1 d . . . . .
C1 C 0.33169(13) 0.37275(13) 0.4418(2) 0.0361(6) Uani 1 1 d . . . . .
C2 C 0.36442(14) 0.35420(14) 0.5904(3) 0.0423(6) Uani 1 1 d . . . . .
H2 H 0.4221 0.3431 0.6112 0.051 Uiso 1 1 calc R U . . .
C3 C 0.31337(13) 0.35168(13) 0.7099(2) 0.0369(6) Uani 1 1 d . . . . .
H3 H 0.3368 0.3383 0.8113 0.044 Uiso 1 1 calc R U . . .
C4 C 0.22947(12) 0.36826(12) 0.6844(2) 0.0282(5) Uani 1 1 d . . . . .
C5 C 0.19792(13) 0.38786(13) 0.5341(2) 0.0361(6) Uani 1 1 d . . . . .
H5 H 0.1407 0.4008 0.5135 0.043 Uiso 1 1 calc R U . . .
C6 C 0.24759(13) 0.38891(14) 0.4151(2) 0.0406(6) Uani 1 1 d . . . . .
H6 H 0.2239 0.4009 0.3132 0.049 Uiso 1 1 calc R U . . .
C7 C 0.16923(13) 0.36132(12) 0.8094(2) 0.0304(5) Uani 1 1 d . . . . .
C8 C 0.21492(14) 0.35753(14) 0.9737(2) 0.0415(6) Uani 1 1 d . . . . .
H8A H 0.2512 0.4020 0.9916 0.062 Uiso 1 1 calc R U . . .
H8B H 0.2486 0.3111 0.9847 0.062 Uiso 1 1 calc R U . . .
H8C H 0.1741 0.3571 1.0497 0.062 Uiso 1 1 calc R U . . .
C9 C 0.12204(14) 0.28622(13) 0.7795(3) 0.0458(6) Uani 1 1 d . . . . .
H9B H 0.0851 0.2781 0.8607 0.069 Uiso 1 1 calc R U . . .
H9C H 0.1619 0.2442 0.7804 0.069 Uiso 1 1 calc R U . . .
H9A H 0.0889 0.2884 0.6784 0.069 Uiso 1 1 calc R U . . .
C10 C 0.11144(12) 0.43034(13) 0.8003(2) 0.0276(5) Uani 1 1 d . . . . .
C11 C 0.02521(13) 0.42510(15) 0.7976(3) 0.0418(6) Uani 1 1 d . . . . .
H11 H -0.0005 0.3766 0.8013 0.050 Uiso 1 1 calc R U . . .
C12 C -0.02268(14) 0.48990(15) 0.7896(3) 0.0479(7) Uani 1 1 d . . . . .
H12 H -0.0813 0.4854 0.7889 0.057 Uiso 1 1 calc R U . . .
C13 C 0.01224(13) 0.56126(15) 0.7826(2) 0.0394(6) Uani 1 1 d . . . . .
H13 H -0.0222 0.6052 0.7760 0.047 Uiso 1 1 calc R U . . .
C14 C 0.09818(12) 0.56871(13) 0.7852(2) 0.0265(5) Uani 1 1 d . . . . .
C15 C 0.14542(12) 0.50258(12) 0.7948(2) 0.0260(5) Uani 1 1 d . . . . .
H15 H 0.2042 0.5071 0.7978 0.031 Uiso 1 1 calc R U . . .
C16 C 0.14270(12) 0.64535(12) 0.7823(2) 0.0290(5) Uani 1 1 d . . . . .
C17 C 0.18696(13) 0.65919(13) 0.9454(2) 0.0367(6) Uani 1 1 d . . . . .
H17B H 0.1465 0.6556 1.0217 0.055 Uiso 1 1 calc R U . . .
H17A H 0.2121 0.7100 0.9501 0.055 Uiso 1 1 calc R U . . .
H17C H 0.2305 0.6208 0.9684 0.055 Uiso 1 1 calc R U . . .
C18 C 0.08280(13) 0.71176(13) 0.7439(3) 0.0446(6) Uani 1 1 d . . . . .
H18A H 0.0508 0.7028 0.6433 0.067 Uiso 1 1 calc R U . . .
H18B H 0.1146 0.7591 0.7398 0.067 Uiso 1 1 calc R U . . .
H18C H 0.0446 0.7160 0.8241 0.067 Uiso 1 1 calc R U . . .
C19 C 0.20403(12) 0.64352(12) 0.6579(2) 0.0257(5) Uani 1 1 d . . . . .
C20 C 0.28419(12) 0.67307(12) 0.6818(2) 0.0296(5) Uani 1 1 d . . . . .
H20 H 0.3039 0.6935 0.7803 0.036 Uiso 1 1 calc R U . . .
C21 C 0.33580(12) 0.67318(12) 0.5638(2) 0.0318(5) Uani 1 1 d . . . . .
H21 H 0.3897 0.6952 0.5816 0.038 Uiso 1 1 calc R U . . .
C22 C 0.31022(12) 0.64174(12) 0.4207(2) 0.0293(5) Uani 1 1 d . . . . .
C23 C 0.22944(12) 0.61360(13) 0.3954(2) 0.0330(5) Uani 1 1 d . . . . .
H23 H 0.2097 0.5935 0.2968 0.040 Uiso 1 1 calc R U . . .
C24 C 0.17791(12) 0.61470(12) 0.5120(2) 0.0319(5) Uani 1 1 d . . . . .
H24 H 0.1230 0.5952 0.4921 0.038 Uiso 1 1 calc R U . . .
C25 C 0.36150(12) 0.59294(13) 0.2009(2) 0.0328(5) Uani 1 1 d . . . . .
H25 H 0.3241 0.5518 0.2091 0.039 Uiso 1 1 calc R U . . .
C26 C 0.41104(12) 0.59448(13) 0.0688(2) 0.0308(5) Uani 1 1 d . . . . .
C27 C 0.47203(12) 0.64952(13) 0.0570(2) 0.0332(5) Uani 1 1 d . . . . .
H26 H 0.4823 0.6870 0.1356 0.040 Uiso 1 1 calc R U . . .
C28 C 0.51764(13) 0.64970(13) -0.0690(2) 0.0348(6) Uani 1 1 d . . . . .
H27 H 0.5597 0.6869 -0.0757 0.042 Uiso 1 1 calc R U . . .
C29 C 0.50256(12) 0.59582(13) -0.1862(2) 0.0321(5) Uani 1 1 d . . . . .
C30 C 0.44050(13) 0.54256(13) -0.1759(2) 0.0359(6) Uani 1 1 d . . . . .
H30 H 0.4281 0.5069 -0.2573 0.043 Uiso 1 1 calc R U . . .
C31 C 0.39655(13) 0.54096(13) -0.0482(2) 0.0351(6) Uani 1 1 d . . . . .
H31 H 0.3557 0.5026 -0.0402 0.042 Uiso 1 1 calc R U . . .
C33 C 0.55313(13) 0.59424(13) -0.3175(2) 0.0363(6) Uani 1 1 d . . . . .
H32 H 0.5338 0.5665 -0.4082 0.044 Uiso 1 1 calc R U . . .


_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 C25 1.276(3) . ?
N1 C22 1.421(2) . ?
N2 C33 1.256(3) 3_665 ?
N2 C1 1.423(2) . ?
C1 C2 1.381(3) . ?
C1 C6 1.383(3) . ?
C2 C3 1.392(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(3) . ?
C4 C7 1.536(3) . ?
C5 C6 1.373(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C10 1.528(3) . ?
C7 C9 1.533(3) . ?
C7 C8 1.537(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 H9A 0.9800 . ?
C10 C15 1.386(3) . ?
C10 C11 1.394(3) . ?
C11 C12 1.375(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(3) . ?
C14 C16 1.529(3) . ?
C15 H15 0.9500 . ?
C16 C18 1.531(3) . ?
C16 C17 1.537(3) . ?
C16 C19 1.540(3) . ?
C17 H17B 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.388(3) . ?
C19 C20 1.390(3) . ?
C20 C21 1.387(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(3) . ?
C23 C24 1.376(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.465(3) . ?
C25 H25 0.9500 . ?
C26 C31 1.386(3) . ?
C26 C27 1.392(3) . ?
C27 C28 1.381(3) . ?
C27 H26 0.9500 . ?
C28 C29 1.393(3) . ?
C28 H27 0.9500 . ?
C29 C30 1.381(3) . ?
C29 C33 1.470(3) . ?
C30 C31 1.378(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C33 N2 1.256(3) 3_665 ?
C33 H32 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
C25 N1 C22 118.87(18) . . ?
C33 N2 C1 119.86(19) 3_665 . ?
C2 C1 C6 118.53(19) . . ?
C2 C1 N2 123.5(2) . . ?
C6 C1 N2 117.8(2) . . ?
C1 C2 C3 120.3(2) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 121.5(2) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 117.30(18) . . ?
C3 C4 C7 123.62(18) . . ?
C5 C4 C7 118.97(18) . . ?
C6 C5 C4 121.5(2) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C1 120.8(2) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C10 C7 C9 112.65(17) . . ?
C10 C7 C4 109.21(16) . . ?
C9 C7 C4 106.83(16) . . ?
C10 C7 C8 108.28(17) . . ?
C9 C7 C8 107.55(18) . . ?
C4 C7 C8 112.38(17) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
H9B C9 H9A 109.5 . . ?
H9C C9 H9A 109.5 . . ?
C15 C10 C11 117.3(2) . . ?
C15 C10 C7 119.17(17) . . ?
C11 C10 C7 123.5(2) . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 121.7(2) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C14 119.8(2) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 117.6(2) . . ?
C15 C14 C16 118.86(17) . . ?
C13 C14 C16 123.5(2) . . ?
C10 C15 C14 123.52(18) . . ?
C10 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
C14 C16 C18 112.84(17) . . ?
C14 C16 C17 107.38(16) . . ?
C18 C16 C17 107.57(17) . . ?
C14 C16 C19 109.34(16) . . ?
C18 C16 C19 107.56(16) . . ?
C17 C16 C19 112.21(16) . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17A 109.5 . . ?
H17B C17 H17A 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 117.51(18) . . ?
C24 C19 C16 119.41(17) . . ?
C20 C19 C16 123.01(18) . . ?
C21 C20 C19 120.84(19) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C20 121.12(19) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 118.12(18) . . ?
C21 C22 N1 117.94(18) . . ?
C23 C22 N1 123.82(19) . . ?
C24 C23 C22 120.55(19) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C19 121.78(19) . . ?
C23 C24 H24 119.1 . . ?
C19 C24 H24 119.1 . . ?
N1 C25 C26 123.0(2) . . ?
N1 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C31 C26 C27 118.94(19) . . ?
C31 C26 C25 119.77(19) . . ?
C27 C26 C25 121.3(2) . . ?
C28 C27 C26 120.0(2) . . ?
C28 C27 H26 120.0 . . ?
C26 C27 H26 120.0 . . ?
C27 C28 C29 120.7(2) . . ?
C27 C28 H27 119.7 . . ?
C29 C28 H27 119.7 . . ?
C30 C29 C28 119.09(19) . . ?
C30 C29 C33 120.2(2) . . ?
C28 C29 C33 120.7(2) . . ?
C31 C30 C29 120.3(2) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C26 120.9(2) . . ?
C30 C31 H31 119.5 . . ?
C26 C31 H31 119.5 . . ?
N2 C33 C29 121.2(2) 3_665 . ?
N2 C33 H32 119.4 3_665 . ?
C29 C33 H32 119.4 . . ?

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
C33 N2 C1 C2 -52.0(3) 3_665 . . . ?
C33 N2 C1 C6 132.4(2) 3_665 . . . ?
C6 C1 C2 C3 0.2(4) . . . . ?
N2 C1 C2 C3 -175.3(2) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C2 C3 C4 C7 175.8(2) . . . . ?
C3 C4 C5 C6 1.6(3) . . . . ?
C7 C4 C5 C6 -174.7(2) . . . . ?
C4 C5 C6 C1 -2.1(4) . . . . ?
C2 C1 C6 C5 1.1(4) . . . . ?
N2 C1 C6 C5 176.9(2) . . . . ?
C3 C4 C7 C10 137.3(2) . . . . ?
C5 C4 C7 C10 -46.8(2) . . . . ?
C3 C4 C7 C9 -100.6(2) . . . . ?
C5 C4 C7 C9 75.3(2) . . . . ?
C3 C4 C7 C8 17.1(3) . . . . ?
C5 C4 C7 C8 -167.0(2) . . . . ?
C9 C7 C10 C15 -167.62(17) . . . . ?
C4 C7 C10 C15 -49.1(2) . . . . ?
C8 C7 C10 C15 73.6(2) . . . . ?
C9 C7 C10 C11 12.6(3) . . . . ?
C4 C7 C10 C11 131.1(2) . . . . ?
C8 C7 C10 C11 -106.2(2) . . . . ?
C15 C10 C11 C12 0.1(3) . . . . ?
C7 C10 C11 C12 179.9(2) . . . . ?
C10 C11 C12 C13 0.6(4) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C12 C13 C14 C16 -178.30(19) . . . . ?
C11 C10 C15 C14 -0.7(3) . . . . ?
C7 C10 C15 C14 179.47(17) . . . . ?
C13 C14 C15 C10 0.7(3) . . . . ?
C16 C14 C15 C10 179.08(17) . . . . ?
C15 C14 C16 C18 170.23(17) . . . . ?
C13 C14 C16 C18 -11.5(3) . . . . ?
C15 C14 C16 C17 -71.4(2) . . . . ?
C13 C14 C16 C17 106.9(2) . . . . ?
C15 C14 C16 C19 50.6(2) . . . . ?
C13 C14 C16 C19 -131.13(19) . . . . ?
C14 C16 C19 C24 46.3(2) . . . . ?
C18 C16 C19 C24 -76.6(2) . . . . ?
C17 C16 C19 C24 165.32(19) . . . . ?
C14 C16 C19 C20 -137.0(2) . . . . ?
C18 C16 C19 C20 100.1(2) . . . . ?
C17 C16 C19 C20 -18.0(3) . . . . ?
C24 C19 C20 C21 -0.3(3) . . . . ?
C16 C19 C20 C21 -177.04(18) . . . . ?
C19 C20 C21 C22 -2.2(3) . . . . ?
C20 C21 C22 C23 3.4(3) . . . . ?
C20 C21 C22 N1 179.67(18) . . . . ?
C25 N1 C22 C21 152.3(2) . . . . ?
C25 N1 C22 C23 -31.7(3) . . . . ?
C21 C22 C23 C24 -2.4(3) . . . . ?
N1 C22 C23 C24 -178.3(2) . . . . ?
C22 C23 C24 C19 0.0(3) . . . . ?
C20 C19 C24 C23 1.4(3) . . . . ?
C16 C19 C24 C23 178.25(19) . . . . ?
C22 N1 C25 C26 174.13(18) . . . . ?
N1 C25 C26 C31 -173.5(2) . . . . ?
N1 C25 C26 C27 5.6(3) . . . . ?
C31 C26 C27 C28 -0.8(3) . . . . ?
C25 C26 C27 C28 -179.85(19) . . . . ?
C26 C27 C28 C29 0.9(3) . . . . ?
C27 C28 C29 C30 0.8(3) . . . . ?
C27 C28 C29 C33 -177.75(19) . . . . ?
C28 C29 C30 C31 -2.6(3) . . . . ?
C33 C29 C30 C31 175.91(19) . . . . ?
C29 C30 C31 C26 2.8(3) . . . . ?
C27 C26 C31 C30 -1.1(3) . . . . ?
C25 C26 C31 C30 178.00(19) . . . . ?
C30 C29 C33 N2 -162.6(2) . . . 3_665 ?
C28 C29 C33 N2 15.9(3) . . . 3_665 ?

_refine_diff_density_max         0.240
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.039

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 1524541'
_audit_update_record             
;
2016-12-26 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT602_cu_C52_B_0m         
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! Info
RESPONSE: No recognizable solvent in the structure was found. 
It could be because of the less residual electron density.
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C90 H84 N6'
_chemical_formula_sum            'C90 H84 N6'
_chemical_formula_weight         1249.63

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9660(5)
_cell_length_b                   20.4442(12)
_cell_length_c                   21.3571(12)
_cell_angle_alpha                109.652(3)
_cell_angle_beta                 100.622(3)
_cell_angle_gamma                98.052(3)
_cell_volume                     3930.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8966
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      74.63

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_F_000             1332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.467
_shelx_estimated_absorpt_T_min   0.854
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_process_details   'SADABS (BRUKER, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24629
_diffrn_reflns_av_unetI/netI     0.0934
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.539
_diffrn_reflns_theta_max         74.583
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             15110
_reflns_number_gt                9907
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0987P)²+2.1951P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15110
_refine_ls_number_parameters     877
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0739
_refine_ls_wR_factor_ref         0.2142
_refine_ls_wR_factor_gt          0.1935
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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_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
C1 C 0.6137(3) 0.60516(15) 0.35412(14) 0.0262(6) Uani 1 1 d . . . . .
C2 C 0.5201(3) 0.59581(15) 0.29272(14) 0.0257(6) Uani 1 1 d . . . . .
H2 H 0.5193 0.5582 0.2517 0.031 Uiso 1 1 calc R U . . .
C3 C 0.4284(3) 0.64069(15) 0.29086(14) 0.0261(6) Uani 1 1 d . . . . .
C4 C 0.4283(3) 0.69490(15) 0.35157(14) 0.0266(6) Uani 1 1 d . . . . .
H4 H 0.3654 0.7257 0.3509 0.032 Uiso 1 1 calc R U . . .
C5 C 0.5203(3) 0.70429(15) 0.41337(14) 0.0262(6) Uani 1 1 d . . . . .
C6 C 0.6152(3) 0.66044(15) 0.41423(14) 0.0259(6) Uani 1 1 d . . . . .
H6 H 0.6809 0.6682 0.4558 0.031 Uiso 1 1 calc R U . . .
C7 C 0.6970(3) 0.55147(15) 0.35382(15) 0.0279(6) Uani 1 1 d . . . . .
H7 H 0.6943 0.5157 0.3112 0.033 Uiso 1 1 calc R U . . .
C8 C 0.8319(3) 0.48979(15) 0.40179(14) 0.0250(6) Uani 1 1 d . . . . .
C9 C 0.8390(3) 0.46507(16) 0.45543(14) 0.0285(6) Uani 1 1 d . . . . .
H9 H 0.8207 0.4931 0.4972 0.034 Uiso 1 1 calc R U . . .
C10 C 0.8727(3) 0.40001(16) 0.44814(14) 0.0276(6) Uani 1 1 d . . . . .
H10 H 0.8745 0.3834 0.4848 0.033 Uiso 1 1 calc R U . . .
C11 C 0.9040(3) 0.35829(15) 0.38874(14) 0.0251(6) Uani 1 1 d . . . . .
C12 C 0.9068(3) 0.38626(15) 0.33738(14) 0.0260(6) Uani 1 1 d . . . . .
H12 H 0.9330 0.3602 0.2972 0.031 Uiso 1 1 calc R U . . .
C13 C 0.8725(3) 0.45068(14) 0.34373(14) 0.0243(6) Uani 1 1 d . . . . .
H13 H 0.8765 0.4687 0.3083 0.029 Uiso 1 1 calc R U . . .
C14 C 0.9235(3) 0.28226(16) 0.37648(15) 0.0306(7) Uani 1 1 d . . . . .
C15 C 0.7833(3) 0.23198(17) 0.33162(18) 0.0411(8) Uani 1 1 d . . . . .
H15A H 0.7077 0.2457 0.3533 0.062 Uiso 1 1 calc R U . . .
H15B H 0.7874 0.1830 0.3268 0.062 Uiso 1 1 calc R U . . .
H15C H 0.7653 0.2352 0.2862 0.062 Uiso 1 1 calc R U . . .
C16 C 0.9581(4) 0.26977(18) 0.44407(17) 0.0392(8) Uani 1 1 d . . . . .
H16A H 1.0403 0.3058 0.4756 0.059 Uiso 1 1 calc R U . . .
H16B H 0.9780 0.2223 0.4349 0.059 Uiso 1 1 calc R U . . .
H16C H 0.8782 0.2733 0.4648 0.059 Uiso 1 1 calc R U . . .
C17 C 1.0433(3) 0.26676(15) 0.34158(14) 0.0270(6) Uani 1 1 d . . . . .
C18 C 1.0401(3) 0.20088(16) 0.29257(16) 0.0334(7) Uani 1 1 d . . . . .
H18 H 0.9598 0.1634 0.2788 0.040 Uiso 1 1 calc R U . . .
C19 C 1.1522(4) 0.18911(17) 0.26364(16) 0.0371(7) Uani 1 1 d . . . . .
H19 H 1.1494 0.1434 0.2314 0.045 Uiso 1 1 calc R U . . .
C20 C 1.2689(3) 0.24390(16) 0.28150(15) 0.0315(7) Uani 1 1 d . . . . .
H20 H 1.3446 0.2356 0.2608 0.038 Uiso 1 1 calc R U . . .
C21 C 1.2750(3) 0.31099(15) 0.32978(14) 0.0264(6) Uani 1 1 d . . . . .
C22 C 1.1632(3) 0.31973(15) 0.35997(14) 0.0262(6) Uani 1 1 d . . . . .
H22 H 1.1691 0.3642 0.3950 0.031 Uiso 1 1 calc R U . . .
C23 C 1.3949(3) 0.37571(15) 0.34968(14) 0.0268(6) Uani 1 1 d . . . . .
C24 C 1.4736(3) 0.39456(17) 0.42478(15) 0.0332(7) Uani 1 1 d . . . . .
H24A H 1.4085 0.4042 0.4543 0.050 Uiso 1 1 calc R U . . .
H24B H 1.5489 0.4369 0.4391 0.050 Uiso 1 1 calc R U . . .
H24C H 1.5136 0.3546 0.4288 0.050 Uiso 1 1 calc R U . . .
C25 C 1.4991(3) 0.36059(16) 0.30461(15) 0.0311(7) Uani 1 1 d . . . . .
H25A H 1.5432 0.3227 0.3114 0.047 Uiso 1 1 calc R U . . .
H25B H 1.5711 0.4039 0.3174 0.047 Uiso 1 1 calc R U . . .
H25C H 1.4494 0.3455 0.2563 0.047 Uiso 1 1 calc R U . . .
C26 C 1.3272(3) 0.43640(15) 0.33969(13) 0.0240(6) Uani 1 1 d . . . . .
C27 C 1.2432(3) 0.42554(15) 0.27568(14) 0.0270(6) Uani 1 1 d . . . . .
H27 H 1.2379 0.3834 0.2378 0.032 Uiso 1 1 calc R U . . .
C28 C 1.1674(3) 0.47445(15) 0.26581(14) 0.0262(6) Uani 1 1 d . . . . .
H28 H 1.1106 0.4653 0.2216 0.031 Uiso 1 1 calc R U . . .
C29 C 1.1736(3) 0.53702(14) 0.32006(13) 0.0231(6) Uani 1 1 d . . . . .
C30 C 1.2634(3) 0.55036(15) 0.38380(14) 0.0266(6) Uani 1 1 d . . . . .
H30 H 1.2727 0.5936 0.4211 0.032 Uiso 1 1 calc R U . . .
C31 C 1.3390(3) 0.50080(15) 0.39268(14) 0.0256(6) Uani 1 1 d . . . . .
H31 H 1.4004 0.5111 0.4361 0.031 Uiso 1 1 calc R U . . .
C32 C 1.0764(3) 0.63863(14) 0.35163(14) 0.0238(6) Uani 1 1 d . . . . .
H32 H 1.1410 0.6557 0.3953 0.029 Uiso 1 1 calc R U . . .
C33 C 0.9729(3) 0.68006(14) 0.33775(13) 0.0228(6) Uani 1 1 d . . . . .
C34 C 0.8899(3) 0.66177(14) 0.27101(14) 0.0238(6) Uani 1 1 d . . . . .
H34 H 0.9049 0.6242 0.2341 0.029 Uiso 1 1 calc R U . . .
C35 C 0.7864(3) 0.69782(14) 0.25834(13) 0.0228(6) Uani 1 1 d . . . . .
C36 C 0.7656(3) 0.75388(14) 0.31309(13) 0.0247(6) Uani 1 1 d . . . . .
H36 H 0.6936 0.7781 0.3049 0.030 Uiso 1 1 calc R U . . .
C37 C 0.8494(3) 0.77409(14) 0.37884(13) 0.0225(6) Uani 1 1 d . . . . .
C38 C 0.9535(3) 0.73686(14) 0.39067(13) 0.0221(6) Uani 1 1 d . . . . .
H38 H 1.0115 0.7508 0.4356 0.026 Uiso 1 1 calc R U . . .
C39 C 0.7021(3) 0.67720(15) 0.18786(14) 0.0263(6) Uani 1 1 d . . . . .
H39 H 0.7243 0.6413 0.1520 0.032 Uiso 1 1 calc R U . . .
C40 C 0.5241(3) 0.67853(15) 0.10314(13) 0.0271(6) Uani 1 1 d . . . . .
C41 C 0.4846(3) 0.60675(15) 0.06319(14) 0.0263(6) Uani 1 1 d . . . . .
H41 H 0.5069 0.5731 0.0829 0.032 Uiso 1 1 calc R U . . .
C42 C 0.4124(3) 0.58296(16) -0.00578(14) 0.0267(6) Uani 1 1 d . . . . .
H42 H 0.3865 0.5334 -0.0324 0.032 Uiso 1 1 calc R U . . .
C43 C 0.3777(3) 0.63107(15) -0.03599(14) 0.0256(6) Uani 1 1 d . . . . .
C44 C 0.4131(3) 0.70273(16) 0.00570(14) 0.0291(6) Uani 1 1 d . . . . .
H44 H 0.3885 0.7364 -0.0135 0.035 Uiso 1 1 calc R U . . .
C45 C 0.4828(3) 0.72681(16) 0.07428(14) 0.0304(6) Uani 1 1 d . . . . .
H45 H 0.5026 0.7761 0.1017 0.036 Uiso 1 1 calc R U . . .
C46 C 0.3013(3) 0.60768(16) -0.11215(13) 0.0270(6) Uani 1 1 d . . . . .
C47 C 0.2542(3) 0.52653(16) -0.14841(14) 0.0316(7) Uani 1 1 d . . . . .
H47A H 0.1966 0.5076 -0.1232 0.047 Uiso 1 1 calc R U . . .
H47B H 0.3365 0.5054 -0.1498 0.047 Uiso 1 1 calc R U . . .
H47C H 0.1993 0.5148 -0.1953 0.047 Uiso 1 1 calc R U . . .
C48 C 0.4027(3) 0.63416(18) -0.14917(15) 0.0343(7) Uani 1 1 d . . . . .
H48A H 0.4834 0.6119 -0.1466 0.051 Uiso 1 1 calc R U . . .
H48B H 0.4347 0.6860 -0.1271 0.051 Uiso 1 1 calc R U . . .
H48C H 0.3546 0.6215 -0.1974 0.051 Uiso 1 1 calc R U . . .
C49 C 0.1715(3) 0.64056(15) -0.11499(14) 0.0269(6) Uani 1 1 d . . . . .
C50 C 0.1463(3) 0.68653(17) -0.14940(15) 0.0329(7) Uani 1 1 d . . . . .
H50 H 0.2092 0.6975 -0.1747 0.039 Uiso 1 1 calc R U . . .
C51 C 0.0295(3) 0.71623(17) -0.14680(15) 0.0368(7) Uani 1 1 d . . . . .
H51 H 0.0118 0.7465 -0.1713 0.044 Uiso 1 1 calc R U . . .
C52 C -0.0619(3) 0.70214(16) -0.10876(15) 0.0333(7) Uani 1 1 d . . . . .
H52 H -0.1403 0.7237 -0.1067 0.040 Uiso 1 1 calc R U . . .
C53 C -0.0394(3) 0.65668(15) -0.07365(14) 0.0268(6) Uani 1 1 d . . . . .
C54 C 0.0767(3) 0.62590(15) -0.07842(13) 0.0255(6) Uani 1 1 d . . . . .
H54 H 0.0916 0.5937 -0.0559 0.031 Uiso 1 1 calc R U . . .
C55 C -0.1329(3) 0.64044(16) -0.02855(14) 0.0295(6) Uani 1 1 d . . . . .
C56 C -0.2255(3) 0.69485(18) -0.01002(17) 0.0385(8) Uani 1 1 d . . . . .
H56A H -0.2746 0.6862 0.0232 0.058 Uiso 1 1 calc R U . . .
H56B H -0.2940 0.6899 -0.0516 0.058 Uiso 1 1 calc R U . . .
H56C H -0.1669 0.7431 0.0102 0.058 Uiso 1 1 calc R U . . .
C57 C -0.2288(3) 0.56684(17) -0.06766(16) 0.0365(7) Uani 1 1 d . . . . .
H57A H -0.1723 0.5307 -0.0758 0.055 Uiso 1 1 calc R U . . .
H57B H -0.2826 0.5651 -0.1117 0.055 Uiso 1 1 calc R U . . .
H57C H -0.2931 0.5575 -0.0405 0.055 Uiso 1 1 calc R U . . .
C58 C -0.0348(3) 0.64535(15) 0.03842(14) 0.0272(6) Uani 1 1 d . . . . .
C59 C -0.0403(3) 0.59128(16) 0.06423(15) 0.0298(6) Uani 1 1 d . . . . .
H59 H -0.1099 0.5486 0.0407 0.036 Uiso 1 1 calc R U . . .
C60 C 0.0555(3) 0.59913(16) 0.12439(14) 0.0300(6) Uani 1 1 d . . . . .
H60 H 0.0503 0.5617 0.1414 0.036 Uiso 1 1 calc R U . . .
C61 C 0.1575(3) 0.66057(16) 0.15934(14) 0.0285(6) Uani 1 1 d . . . . .
C62 C 0.1626(3) 0.71547(16) 0.13406(15) 0.0320(7) Uani 1 1 d . . . . .
H62 H 0.2309 0.7586 0.1580 0.038 Uiso 1 1 calc R U . . .
C63 C 0.0686(3) 0.70695(16) 0.07455(14) 0.0310(7) Uani 1 1 d . . . . .
H63 H 0.0745 0.7444 0.0576 0.037 Uiso 1 1 calc R U . . .
C64 C 0.3307(3) 0.63017(15) 0.22580(14) 0.0262(6) Uani 1 1 d . . . . .
H64 H 0.3263 0.5903 0.1859 0.031 Uiso 1 1 calc R U . . .
C65 C 0.5144(3) 0.75924(15) 0.47770(15) 0.0283(6) Uani 1 1 d . . . . .
H65 H 0.5957 0.7791 0.5148 0.034 Uiso 1 1 calc R U . . .
C66 C 0.3990(3) 0.83420(15) 0.54640(14) 0.0278(6) Uani 1 1 d . . . . .
C67 C 0.4885(3) 0.84942(15) 0.60996(14) 0.0281(6) Uani 1 1 d . . . . .
H67 H 0.5541 0.8208 0.6146 0.034 Uiso 1 1 calc R U . . .
C68 C 0.4825(3) 0.90617(15) 0.66661(15) 0.0289(6) Uani 1 1 d . . . . .
H68 H 0.5441 0.9157 0.7098 0.035 Uiso 1 1 calc R U . . .
C69 C 0.3882(3) 0.94986(16) 0.66197(15) 0.0303(6) Uani 1 1 d . . . . .
C70 C 0.2938(3) 0.93109(17) 0.59923(16) 0.0374(7) Uani 1 1 d . . . . .
H70 H 0.2244 0.9579 0.5951 0.045 Uiso 1 1 calc R U . . .
C71 C 0.2985(3) 0.87397(17) 0.54228(16) 0.0348(7) Uani 1 1 d . . . . .
H71 H 0.2319 0.8620 0.5000 0.042 Uiso 1 1 calc R U . . .
C72 C 0.3904(3) 1.01484(16) 0.72467(16) 0.0339(7) Uani 1 1 d . . . . .
C73 C 0.3008(4) 0.99016(19) 0.76753(17) 0.0472(9) Uani 1 1 d . . . . .
H73A H 0.2050 0.9684 0.7394 0.071 Uiso 1 1 calc R U . . .
H73B H 0.2999 1.0312 0.8077 0.071 Uiso 1 1 calc R U . . .
H73C H 0.3406 0.9552 0.7827 0.071 Uiso 1 1 calc R U . . .
C74 C 0.3299(4) 1.07222(18) 0.70404(19) 0.0484(9) Uani 1 1 d . . . . .
H74A H 0.2297 1.0541 0.6821 0.073 Uiso 1 1 calc R U . . .
H74B H 0.3780 1.0839 0.6718 0.073 Uiso 1 1 calc R U . . .
H74C H 0.3435 1.1151 0.7451 0.073 Uiso 1 1 calc R U . . .
C75 C 0.5430(3) 1.04822(15) 0.76506(15) 0.0316(7) Uani 1 1 d . . . . .
C76 C 0.5924(3) 1.06240(16) 0.83453(16) 0.0371(7) Uani 1 1 d . . . . .
H76 H 0.5292 1.0531 0.8603 0.045 Uiso 1 1 calc R U . . .
C77 C 0.7334(4) 1.09010(17) 0.86652(17) 0.0414(8) Uani 1 1 d . . . . .
H77 H 0.7660 1.0995 0.9141 0.050 Uiso 1 1 calc R U . . .
C78 C 0.8275(3) 1.10422(16) 0.82950(16) 0.0376(7) Uani 1 1 d . . . . .
H78 H 0.9241 1.1226 0.8518 0.045 Uiso 1 1 calc R U . . .
C79 C 0.7809(3) 1.09153(14) 0.76012(15) 0.0312(7) Uani 1 1 d . . . . .
C80 C 0.6394(3) 1.06330(15) 0.72939(16) 0.0307(7) Uani 1 1 d . . . . .
H80 H 0.6068 1.0538 0.6818 0.037 Uiso 1 1 calc R U . . .
C81 C 0.8774(3) 1.10828(15) 0.71644(17) 0.0369(8) Uani 1 1 d . . . . .
C82 C 1.0301(4) 1.13794(17) 0.75843(19) 0.0505(10) Uani 1 1 d . . . . .
H82A H 1.0365 1.1822 0.7968 0.076 Uiso 1 1 calc R U . . .
H82B H 1.0888 1.1475 0.7290 0.076 Uiso 1 1 calc R U . . .
H82C H 1.0625 1.1030 0.7763 0.076 Uiso 1 1 calc R U . . .
C83 C 0.8286(4) 1.16518(17) 0.69144(19) 0.0519(10) Uani 1 1 d . . . . .
H83A H 0.7344 1.1457 0.6609 0.078 Uiso 1 1 calc R U . . .
H83B H 0.8932 1.1794 0.6665 0.078 Uiso 1 1 calc R U . . .
H83C H 0.8271 1.2067 0.7310 0.078 Uiso 1 1 calc R U . . .
C84 C 0.8728(3) 1.03971(15) 0.65591(15) 0.0307(7) Uani 1 1 d . . . . .
C85 C 0.8646(4) 1.03844(17) 0.59052(18) 0.0500(10) Uani 1 1 d . . . . .
H85 H 0.8557 1.0804 0.5818 0.060 Uiso 1 1 calc R U . . .
C86 C 0.8691(4) 0.97790(17) 0.53685(17) 0.0470(9) Uani 1 1 d . . . . .
H86 H 0.8623 0.9791 0.4923 0.056 Uiso 1 1 calc R U . . .
C87 C 0.8831(3) 0.91616(14) 0.54744(14) 0.0260(6) Uani 1 1 d . . . . .
C88 C 0.8926(3) 0.91659(16) 0.61345(15) 0.0326(7) Uani 1 1 d . . . . .
H88 H 0.9039 0.8750 0.6225 0.039 Uiso 1 1 calc R U . . .
C89 C 0.8858(3) 0.97720(16) 0.66597(16) 0.0356(7) Uani 1 1 d . . . . .
H89 H 0.8902 0.9759 0.7103 0.043 Uiso 1 1 calc R U . . .
C90 C 0.8286(3) 0.83423(15) 0.43476(14) 0.0270(6) Uani 1 1 d . . . . .
H90 H 0.7588 0.8589 0.4245 0.032 Uiso 1 1 calc R U . . .
N1 N 0.7732(2) 0.55083(13) 0.40861(12) 0.0288(5) Uani 1 1 d . . . . .
N2 N 0.2526(3) 0.67304(13) 0.22190(12) 0.0319(6) Uani 1 1 d . . . . .
N3 N 0.4022(3) 0.78047(13) 0.48439(12) 0.0302(5) Uani 1 1 d . . . . .
N4 N 1.0807(2) 0.58029(12) 0.30595(11) 0.0247(5) Uani 1 1 d . . . . .
N5 N 0.6007(2) 0.70521(13) 0.17256(11) 0.0280(5) Uani 1 1 d . . . . .
N6 N 0.9001(2) 0.85446(12) 0.49609(11) 0.0266(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.392(4) . ?
C1 C2 1.399(4) . ?
C1 C7 1.466(4) . ?
C2 C3 1.387(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(4) . ?
C3 C64 1.472(4) . ?
C4 C5 1.398(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(4) . ?
C5 C65 1.471(4) . ?
C6 H6 0.9500 . ?
C7 N1 1.277(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(4) . ?
C8 C13 1.396(3) . ?
C8 N1 1.426(3) . ?
C9 C10 1.382(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.400(3) . ?
C11 C14 1.534(4) . ?
C12 C13 1.376(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C17 1.535(4) . ?
C14 C16 1.535(4) . ?
C14 C15 1.539(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.391(4) . ?
C17 C18 1.392(4) . ?
C18 C19 1.384(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.397(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(4) . ?
C21 C23 1.533(4) . ?
C22 H22 0.9500 . ?
C23 C25 1.536(3) . ?
C23 C24 1.540(4) . ?
C23 C26 1.549(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.391(4) . ?
C26 C27 1.393(4) . ?
C27 C28 1.382(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.401(4) . ?
C29 N4 1.427(3) . ?
C30 C31 1.385(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 N4 1.274(3) . ?
C32 C33 1.473(4) . ?
C32 H32 0.9500 . ?
C33 C38 1.387(4) . ?
C33 C34 1.406(4) . ?
C34 C35 1.387(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.406(4) . ?
C35 C39 1.469(4) . ?
C36 C37 1.386(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.404(4) . ?
C37 C90 1.468(4) . ?
C38 H38 0.9500 . ?
C39 N5 1.274(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.381(4) . ?
C40 C45 1.397(4) . ?
C40 N5 1.414(3) . ?
C41 C42 1.398(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.394(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(4) . ?
C43 C46 1.540(4) . ?
C44 C45 1.384(4) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.535(4) . ?
C46 C48 1.539(4) . ?
C46 C49 1.540(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C54 1.394(4) . ?
C49 C50 1.396(4) . ?
C50 C51 1.388(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.389(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.393(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.396(4) . ?
C53 C55 1.538(4) . ?
C54 H54 0.9500 . ?
C55 C57 1.527(4) . ?
C55 C58 1.540(4) . ?
C55 C56 1.540(4) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.390(4) . ?
C58 C63 1.390(4) . ?
C59 C60 1.398(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.379(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.398(4) . ?
C61 N2 1.408(4) . ?
C62 C63 1.375(4) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 N2 1.264(3) . ?
C64 H64 0.9500 . ?
C65 N3 1.270(3) . ?
C65 H65 0.9500 . ?
C66 C71 1.384(4) . ?
C66 C67 1.388(4) . ?
C66 N3 1.417(3) . ?
C67 C68 1.384(4) . ?
C67 H67 0.9500 . ?
C68 C69 1.397(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.384(4) . ?
C69 C72 1.531(4) . ?
C70 C71 1.388(4) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 C75 1.533(4) . ?
C72 C73 1.541(4) . ?
C72 C74 1.543(4) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.389(4) . ?
C75 C80 1.395(4) . ?
C76 C77 1.387(5) . ?
C76 H76 0.9500 . ?
C77 C78 1.393(4) . ?
C77 H77 0.9500 . ?
C78 C79 1.390(4) . ?
C78 H78 0.9500 . ?
C79 C80 1.389(4) . ?
C79 C81 1.538(4) . ?
C80 H80 0.9500 . ?
C81 C83 1.535(5) . ?
C81 C82 1.536(5) . ?
C81 C84 1.542(4) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.375(4) . ?
C84 C89 1.385(4) . ?
C85 C86 1.388(4) . ?
C85 H85 0.9500 . ?
C86 C87 1.376(4) . ?
C86 H86 0.9500 . ?
C87 C88 1.392(4) . ?
C87 N6 1.422(3) . ?
C88 C89 1.384(4) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C90 N6 1.266(3) . ?
C90 H90 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
C6 C1 C2 119.6(2) . . ?
C6 C1 C7 122.1(3) . . ?
C2 C1 C7 118.0(3) . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 C64 120.3(3) . . ?
C4 C3 C64 120.6(2) . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 C65 120.0(3) . . ?
C4 C5 C65 120.0(2) . . ?
C1 C6 C5 119.9(3) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
N1 C7 C1 122.6(3) . . ?
N1 C7 H7 118.7 . . ?
C1 C7 H7 118.7 . . ?
C9 C8 C13 118.3(2) . . ?
C9 C8 N1 116.7(2) . . ?
C13 C8 N1 124.8(2) . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 121.8(2) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C12 117.3(3) . . ?
C10 C11 C14 122.1(2) . . ?
C12 C11 C14 120.5(2) . . ?
C13 C12 C11 121.5(3) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C8 120.5(2) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C11 C14 C17 111.3(2) . . ?
C11 C14 C16 111.6(2) . . ?
C17 C14 C16 107.4(2) . . ?
C11 C14 C15 106.6(2) . . ?
C17 C14 C15 111.3(2) . . ?
C16 C14 C15 108.6(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 117.2(3) . . ?
C22 C17 C14 119.6(3) . . ?
C18 C17 C14 123.2(3) . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C21 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 117.6(3) . . ?
C22 C21 C23 118.3(2) . . ?
C20 C21 C23 124.0(2) . . ?
C21 C22 C17 123.5(3) . . ?
C21 C22 H22 118.3 . . ?
C17 C22 H22 118.3 . . ?
C21 C23 C25 112.1(2) . . ?
C21 C23 C24 108.2(2) . . ?
C25 C23 C24 108.4(2) . . ?
C21 C23 C26 106.7(2) . . ?
C25 C23 C26 109.3(2) . . ?
C24 C23 C26 112.3(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 117.2(2) . . ?
C31 C26 C23 123.4(2) . . ?
C27 C26 C23 119.3(2) . . ?
C28 C27 C26 121.8(3) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C28 C29 120.6(3) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C30 118.1(2) . . ?
C28 C29 N4 116.0(2) . . ?
C30 C29 N4 125.8(2) . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C26 121.7(3) . . ?
C30 C31 H31 119.1 . . ?
C26 C31 H31 119.1 . . ?
N4 C32 C33 121.0(2) . . ?
N4 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C38 C33 C34 118.8(2) . . ?
C38 C33 C32 120.5(2) . . ?
C34 C33 C32 120.7(2) . . ?
C35 C34 C33 120.9(2) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 119.3(2) . . ?
C34 C35 C39 119.2(2) . . ?
C36 C35 C39 121.4(2) . . ?
C37 C36 C35 120.5(2) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 119.3(2) . . ?
C36 C37 C90 119.5(2) . . ?
C38 C37 C90 121.2(2) . . ?
C33 C38 C37 121.1(2) . . ?
C33 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
N5 C39 C35 123.0(2) . . ?
N5 C39 H39 118.5 . . ?
C35 C39 H39 118.5 . . ?
C41 C40 C45 118.5(3) . . ?
C41 C40 N5 123.0(3) . . ?
C45 C40 N5 118.5(3) . . ?
C40 C41 C42 120.9(3) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C43 C42 C41 120.8(3) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C44 C43 C42 117.4(3) . . ?
C44 C43 C46 119.8(2) . . ?
C42 C43 C46 122.8(3) . . ?
C45 C44 C43 122.3(3) . . ?
C45 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
C44 C45 C40 119.9(3) . . ?
C44 C45 H45 120.0 . . ?
C40 C45 H45 120.0 . . ?
C47 C46 C48 107.6(2) . . ?
C47 C46 C49 108.9(2) . . ?
C48 C46 C49 111.8(2) . . ?
C47 C46 C43 112.9(2) . . ?
C48 C46 C43 108.3(2) . . ?
C49 C46 C43 107.4(2) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C49 C50 118.1(3) . . ?
C54 C49 C46 117.8(2) . . ?
C50 C49 C46 124.0(2) . . ?
C51 C50 C49 120.2(3) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C52 120.7(3) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C51 C52 C53 120.5(3) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C52 C53 C54 117.9(3) . . ?
C52 C53 C55 123.6(2) . . ?
C54 C53 C55 118.5(2) . . ?
C49 C54 C53 122.6(3) . . ?
C49 C54 H54 118.7 . . ?
C53 C54 H54 118.7 . . ?
C57 C55 C53 109.0(2) . . ?
C57 C55 C58 112.7(2) . . ?
C53 C55 C58 107.0(2) . . ?
C57 C55 C56 108.0(2) . . ?
C53 C55 C56 112.1(2) . . ?
C58 C55 C56 108.2(2) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C63 117.7(3) . . ?
C59 C58 C55 124.2(3) . . ?
C63 C58 C55 118.1(3) . . ?
C58 C59 C60 120.7(3) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
C61 C60 C59 120.7(3) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C60 C61 C62 118.8(3) . . ?
C60 C61 N2 123.4(3) . . ?
C62 C61 N2 117.7(3) . . ?
C63 C62 C61 119.9(3) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C58 122.1(3) . . ?
C62 C63 H63 118.9 . . ?
C58 C63 H63 118.9 . . ?
N2 C64 C3 121.4(3) . . ?
N2 C64 H64 119.3 . . ?
C3 C64 H64 119.3 . . ?
N3 C65 C5 120.9(3) . . ?
N3 C65 H65 119.5 . . ?
C5 C65 H65 119.5 . . ?
C71 C66 C67 118.4(3) . . ?
C71 C66 N3 116.7(3) . . ?
C67 C66 N3 124.9(3) . . ?
C68 C67 C66 120.2(3) . . ?
C68 C67 H67 119.9 . . ?
C66 C67 H67 119.9 . . ?
C67 C68 C69 121.7(3) . . ?
C67 C68 H68 119.1 . . ?
C69 C68 H68 119.1 . . ?
C70 C69 C68 117.1(3) . . ?
C70 C69 C72 122.5(3) . . ?
C68 C69 C72 120.3(3) . . ?
C69 C70 C71 121.4(3) . . ?
C69 C70 H70 119.3 . . ?
C71 C70 H70 119.3 . . ?
C66 C71 C70 120.8(3) . . ?
C66 C71 H71 119.6 . . ?
C70 C71 H71 119.6 . . ?
C69 C72 C75 108.4(2) . . ?
C69 C72 C73 108.2(2) . . ?
C75 C72 C73 112.3(3) . . ?
C69 C72 C74 111.9(3) . . ?
C75 C72 C74 107.4(3) . . ?
C73 C72 C74 108.6(3) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 C80 117.7(3) . . ?
C76 C75 C72 124.3(3) . . ?
C80 C75 C72 118.0(3) . . ?
C77 C76 C75 120.5(3) . . ?
C77 C76 H76 119.7 . . ?
C75 C76 H76 119.7 . . ?
C76 C77 C78 120.5(3) . . ?
C76 C77 H77 119.7 . . ?
C78 C77 H77 119.7 . . ?
C79 C78 C77 120.3(3) . . ?
C79 C78 H78 119.8 . . ?
C77 C78 H78 119.8 . . ?
C80 C79 C78 117.9(3) . . ?
C80 C79 C81 118.8(3) . . ?
C78 C79 C81 123.4(3) . . ?
C79 C80 C75 123.1(3) . . ?
C79 C80 H80 118.5 . . ?
C75 C80 H80 118.5 . . ?
C83 C81 C82 108.1(3) . . ?
C83 C81 C79 108.1(2) . . ?
C82 C81 C79 111.6(3) . . ?
C83 C81 C84 111.6(3) . . ?
C82 C81 C84 107.7(2) . . ?
C79 C81 C84 109.8(2) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C84 C89 116.6(3) . . ?
C85 C84 C81 122.1(3) . . ?
C89 C84 C81 121.1(3) . . ?
C84 C85 C86 122.2(3) . . ?
C84 C85 H85 118.9 . . ?
C86 C85 H85 118.9 . . ?
C87 C86 C85 120.7(3) . . ?
C87 C86 H86 119.6 . . ?
C85 C86 H86 119.6 . . ?
C86 C87 C88 117.9(3) . . ?
C86 C87 N6 123.3(3) . . ?
C88 C87 N6 118.6(2) . . ?
C89 C88 C87 120.5(3) . . ?
C89 C88 H88 119.8 . . ?
C87 C88 H88 119.8 . . ?
C88 C89 C84 122.1(3) . . ?
C88 C89 H89 119.0 . . ?
C84 C89 H89 119.0 . . ?
N6 C90 C37 122.5(3) . . ?
N6 C90 H90 118.7 . . ?
C37 C90 H90 118.7 . . ?
C7 N1 C8 116.4(2) . . ?
C64 N2 C61 120.2(2) . . ?
C65 N3 C66 120.1(3) . . ?
C32 N4 C29 121.7(2) . . ?
C39 N5 C40 117.5(2) . . ?
C90 N6 C87 120.4(2) . . ?

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
C6 C1 C2 C3 -0.2(4) . . . . ?
C7 C1 C2 C3 173.7(2) . . . . ?
C1 C2 C3 C4 -1.3(4) . . . . ?
C1 C2 C3 C64 179.9(2) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C64 C3 C4 C5 179.4(2) . . . . ?
C3 C4 C5 C6 1.6(4) . . . . ?
C3 C4 C5 C65 -176.8(3) . . . . ?
C2 C1 C6 C5 2.4(4) . . . . ?
C7 C1 C6 C5 -171.2(3) . . . . ?
C4 C5 C6 C1 -3.1(4) . . . . ?
C65 C5 C6 C1 175.3(2) . . . . ?
C6 C1 C7 N1 1.9(4) . . . . ?
C2 C1 C7 N1 -171.8(3) . . . . ?
C13 C8 C9 C10 -6.1(4) . . . . ?
N1 C8 C9 C10 169.4(3) . . . . ?
C8 C9 C10 C11 1.8(4) . . . . ?
C9 C10 C11 C12 3.0(4) . . . . ?
C9 C10 C11 C14 -172.2(3) . . . . ?
C10 C11 C12 C13 -3.5(4) . . . . ?
C14 C11 C12 C13 171.8(3) . . . . ?
C11 C12 C13 C8 -0.8(4) . . . . ?
C9 C8 C13 C12 5.6(4) . . . . ?
N1 C8 C13 C12 -169.4(3) . . . . ?
C10 C11 C14 C17 -141.0(3) . . . . ?
C12 C11 C14 C17 43.9(4) . . . . ?
C10 C11 C14 C16 -21.0(4) . . . . ?
C12 C11 C14 C16 163.9(3) . . . . ?
C10 C11 C14 C15 97.4(3) . . . . ?
C12 C11 C14 C15 -77.7(3) . . . . ?
C11 C14 C17 C22 38.0(4) . . . . ?
C16 C14 C17 C22 -84.4(3) . . . . ?
C15 C14 C17 C22 156.8(3) . . . . ?
C11 C14 C17 C18 -143.4(3) . . . . ?
C16 C14 C17 C18 94.2(3) . . . . ?
C15 C14 C17 C18 -24.6(4) . . . . ?
C22 C17 C18 C19 0.0(4) . . . . ?
C14 C17 C18 C19 -178.6(3) . . . . ?
C17 C18 C19 C20 -2.1(5) . . . . ?
C18 C19 C20 C21 1.2(5) . . . . ?
C19 C20 C21 C22 1.8(4) . . . . ?
C19 C20 C21 C23 -176.3(3) . . . . ?
C20 C21 C22 C17 -4.0(4) . . . . ?
C23 C21 C22 C17 174.2(2) . . . . ?
C18 C17 C22 C21 3.1(4) . . . . ?
C14 C17 C22 C21 -178.2(2) . . . . ?
C22 C21 C23 C25 -171.6(2) . . . . ?
C20 C21 C23 C25 6.5(4) . . . . ?
C22 C21 C23 C24 69.0(3) . . . . ?
C20 C21 C23 C24 -112.9(3) . . . . ?
C22 C21 C23 C26 -52.0(3) . . . . ?
C20 C21 C23 C26 126.1(3) . . . . ?
C21 C23 C26 C31 119.3(3) . . . . ?
C25 C23 C26 C31 -119.3(3) . . . . ?
C24 C23 C26 C31 1.0(4) . . . . ?
C21 C23 C26 C27 -56.8(3) . . . . ?
C25 C23 C26 C27 64.5(3) . . . . ?
C24 C23 C26 C27 -175.2(2) . . . . ?
C31 C26 C27 C28 -4.0(4) . . . . ?
C23 C26 C27 C28 172.4(2) . . . . ?
C26 C27 C28 C29 0.5(4) . . . . ?
C27 C28 C29 C30 2.9(4) . . . . ?
C27 C28 C29 N4 -173.9(2) . . . . ?
C28 C29 C30 C31 -2.7(4) . . . . ?
N4 C29 C30 C31 173.8(2) . . . . ?
C29 C30 C31 C26 -0.9(4) . . . . ?
C27 C26 C31 C30 4.2(4) . . . . ?
C23 C26 C31 C30 -172.0(2) . . . . ?
N4 C32 C33 C38 169.3(2) . . . . ?
N4 C32 C33 C34 -9.2(4) . . . . ?
C38 C33 C34 C35 -2.5(4) . . . . ?
C32 C33 C34 C35 176.0(2) . . . . ?
C33 C34 C35 C36 0.7(4) . . . . ?
C33 C34 C35 C39 179.9(2) . . . . ?
C34 C35 C36 C37 1.4(4) . . . . ?
C39 C35 C36 C37 -177.8(2) . . . . ?
C35 C36 C37 C38 -1.5(4) . . . . ?
C35 C36 C37 C90 178.1(2) . . . . ?
C34 C33 C38 C37 2.4(4) . . . . ?
C32 C33 C38 C37 -176.2(2) . . . . ?
C36 C37 C38 C33 -0.4(4) . . . . ?
C90 C37 C38 C33 180.0(2) . . . . ?
C34 C35 C39 N5 176.4(3) . . . . ?
C36 C35 C39 N5 -4.4(4) . . . . ?
C45 C40 C41 C42 3.8(4) . . . . ?
N5 C40 C41 C42 -178.2(2) . . . . ?
C40 C41 C42 C43 -0.3(4) . . . . ?
C41 C42 C43 C44 -2.4(4) . . . . ?
C41 C42 C43 C46 178.5(2) . . . . ?
C42 C43 C44 C45 1.5(4) . . . . ?
C46 C43 C44 C45 -179.4(2) . . . . ?
C43 C44 C45 C40 2.1(4) . . . . ?
C41 C40 C45 C44 -4.7(4) . . . . ?
N5 C40 C45 C44 177.2(2) . . . . ?
C44 C43 C46 C47 -172.9(2) . . . . ?
C42 C43 C46 C47 6.2(4) . . . . ?
C44 C43 C46 C48 68.1(3) . . . . ?
C42 C43 C46 C48 -112.8(3) . . . . ?
C44 C43 C46 C49 -52.8(3) . . . . ?
C42 C43 C46 C49 126.3(3) . . . . ?
C47 C46 C49 C54 66.6(3) . . . . ?
C48 C46 C49 C54 -174.6(3) . . . . ?
C43 C46 C49 C54 -56.0(3) . . . . ?
C47 C46 C49 C50 -116.3(3) . . . . ?
C48 C46 C49 C50 2.4(4) . . . . ?
C43 C46 C49 C50 121.1(3) . . . . ?
C54 C49 C50 C51 -0.1(4) . . . . ?
C46 C49 C50 C51 -177.1(3) . . . . ?
C49 C50 C51 C52 1.6(5) . . . . ?
C50 C51 C52 C53 -1.3(5) . . . . ?
C51 C52 C53 C54 -0.3(4) . . . . ?
C51 C52 C53 C55 177.9(3) . . . . ?
C50 C49 C54 C53 -1.6(4) . . . . ?
C46 C49 C54 C53 175.6(3) . . . . ?
C52 C53 C54 C49 1.9(4) . . . . ?
C55 C53 C54 C49 -176.4(3) . . . . ?
C52 C53 C55 C57 103.2(3) . . . . ?
C54 C53 C55 C57 -78.6(3) . . . . ?
C52 C53 C55 C58 -134.7(3) . . . . ?
C54 C53 C55 C58 43.5(3) . . . . ?
C52 C53 C55 C56 -16.3(4) . . . . ?
C54 C53 C55 C56 161.9(3) . . . . ?
C57 C55 C58 C59 -5.4(4) . . . . ?
C53 C55 C58 C59 -125.2(3) . . . . ?
C56 C55 C58 C59 113.9(3) . . . . ?
C57 C55 C58 C63 172.7(2) . . . . ?
C53 C55 C58 C63 52.9(3) . . . . ?
C56 C55 C58 C63 -68.0(3) . . . . ?
C63 C58 C59 C60 -0.1(4) . . . . ?
C55 C58 C59 C60 178.0(2) . . . . ?
C58 C59 C60 C61 -0.1(4) . . . . ?
C59 C60 C61 C62 0.8(4) . . . . ?
C59 C60 C61 N2 176.8(2) . . . . ?
C60 C61 C62 C63 -1.3(4) . . . . ?
N2 C61 C62 C63 -177.6(2) . . . . ?
C61 C62 C63 C58 1.2(4) . . . . ?
C59 C58 C63 C62 -0.5(4) . . . . ?
C55 C58 C63 C62 -178.7(2) . . . . ?
C2 C3 C64 N2 -175.4(3) . . . . ?
C4 C3 C64 N2 5.8(4) . . . . ?
C6 C5 C65 N3 -152.7(3) . . . . ?
C4 C5 C65 N3 25.7(4) . . . . ?
C71 C66 C67 C68 -4.2(4) . . . . ?
N3 C66 C67 C68 175.8(3) . . . . ?
C66 C67 C68 C69 -0.4(4) . . . . ?
C67 C68 C69 C70 4.5(4) . . . . ?
C67 C68 C69 C72 -176.3(3) . . . . ?
C68 C69 C70 C71 -4.0(5) . . . . ?
C72 C69 C70 C71 176.8(3) . . . . ?
C67 C66 C71 C70 4.7(5) . . . . ?
N3 C66 C71 C70 -175.3(3) . . . . ?
C69 C70 C71 C66 -0.6(5) . . . . ?
C70 C69 C72 C75 -143.9(3) . . . . ?
C68 C69 C72 C75 36.8(4) . . . . ?
C70 C69 C72 C73 94.0(4) . . . . ?
C68 C69 C72 C73 -85.2(3) . . . . ?
C70 C69 C72 C74 -25.7(4) . . . . ?
C68 C69 C72 C74 155.1(3) . . . . ?
C69 C72 C75 C76 -126.5(3) . . . . ?
C73 C72 C75 C76 -7.0(4) . . . . ?
C74 C72 C75 C76 112.4(3) . . . . ?
C69 C72 C75 C80 51.4(3) . . . . ?
C73 C72 C75 C80 170.9(3) . . . . ?
C74 C72 C75 C80 -69.7(3) . . . . ?
C80 C75 C76 C77 -0.5(5) . . . . ?
C72 C75 C76 C77 177.4(3) . . . . ?
C75 C76 C77 C78 0.1(5) . . . . ?
C76 C77 C78 C79 0.8(5) . . . . ?
C77 C78 C79 C80 -1.3(4) . . . . ?
C77 C78 C79 C81 177.7(3) . . . . ?
C78 C79 C80 C75 0.9(4) . . . . ?
C81 C79 C80 C75 -178.1(3) . . . . ?
C76 C75 C80 C79 0.0(4) . . . . ?
C72 C75 C80 C79 -178.0(3) . . . . ?
C80 C79 C81 C83 62.2(3) . . . . ?
C78 C79 C81 C83 -116.8(3) . . . . ?
C80 C79 C81 C82 -179.1(3) . . . . ?
C78 C79 C81 C82 1.9(4) . . . . ?
C80 C79 C81 C84 -59.8(4) . . . . ?
C78 C79 C81 C84 121.2(3) . . . . ?
C83 C81 C84 C85 17.0(4) . . . . ?
C82 C81 C84 C85 -101.5(4) . . . . ?
C79 C81 C84 C85 136.8(3) . . . . ?
C83 C81 C84 C89 -167.2(3) . . . . ?
C82 C81 C84 C89 74.3(4) . . . . ?
C79 C81 C84 C89 -47.4(4) . . . . ?
C89 C84 C85 C86 0.0(6) . . . . ?
C81 C84 C85 C86 176.0(3) . . . . ?
C84 C85 C86 C87 -0.5(6) . . . . ?
C85 C86 C87 C88 0.0(5) . . . . ?
C85 C86 C87 N6 -174.5(3) . . . . ?
C86 C87 C88 C89 1.0(5) . . . . ?
N6 C87 C88 C89 175.8(3) . . . . ?
C87 C88 C89 C84 -1.6(5) . . . . ?
C85 C84 C89 C88 1.0(5) . . . . ?
C81 C84 C89 C88 -175.0(3) . . . . ?
C36 C37 C90 N6 178.7(3) . . . . ?
C38 C37 C90 N6 -1.7(4) . . . . ?
C1 C7 N1 C8 171.0(2) . . . . ?
C9 C8 N1 C7 -142.4(3) . . . . ?
C13 C8 N1 C7 32.8(4) . . . . ?
C3 C64 N2 C61 -178.3(2) . . . . ?
C60 C61 N2 C64 57.4(4) . . . . ?
C62 C61 N2 C64 -126.6(3) . . . . ?
C5 C65 N3 C66 -179.1(2) . . . . ?
C71 C66 N3 C65 155.4(3) . . . . ?
C67 C66 N3 C65 -24.6(4) . . . . ?
C33 C32 N4 C29 -175.5(2) . . . . ?
C28 C29 N4 C32 179.7(2) . . . . ?
C30 C29 N4 C32 3.2(4) . . . . ?
C35 C39 N5 C40 -177.4(2) . . . . ?
C41 C40 N5 C39 42.8(4) . . . . ?
C45 C40 N5 C39 -139.2(3) . . . . ?
C37 C90 N6 C87 175.4(2) . . . . ?
C86 C87 N6 C90 -41.8(4) . . . . ?
C88 C87 N6 C90 143.7(3) . . . . ?

_refine_diff_density_max         0.537
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.061

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_sqd
_database_code_depnum_ccdc_archive 'CCDC 1538148'
_audit_update_record             
;
2017-03-15 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C54 H60 N6), 3(C H3 C N)'
_chemical_formula_sum            'C114 H129 N15'
_chemical_formula_weight         1709.31

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.593(2)
_cell_length_b                   17.657(2)
_cell_length_c                   17.872(3)
_cell_angle_alpha                102.170(5)
_cell_angle_beta                 92.478(7)
_cell_angle_gamma                98.250(4)
_cell_volume                     5051.2(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9551
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      28.26

_exptl_crystal_description       PLATE
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_F_000             1836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_process_details   'SADABS(BRUKER, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            190004
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.338
_diffrn_reflns_theta_max         28.243
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             24834
_reflns_number_gt                21423
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.5447P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24834
_refine_ls_number_parameters     1161
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1484
_refine_ls_wR_factor_gt          0.1430
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_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_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 0.70522(6) 0.93810(6) 0.86844(5) 0.0258(2) Uani 1 1 d . . . . .
N2 N 0.58748(6) 0.58161(6) 0.69537(5) 0.02471(19) Uani 1 1 d . . . . .
N3 N 0.96994(5) 0.71052(5) 0.74223(5) 0.02144(18) Uani 1 1 d . . . . .
N4 N 0.73014(5) 0.86029(5) 1.10583(5) 0.01865(17) Uani 1 1 d . . . . .
N5 N 0.62460(6) 0.49917(6) 0.93121(5) 0.02453(19) Uani 1 1 d . . . . .
N6 N 1.00028(5) 0.64608(5) 0.98064(5) 0.01874(17) Uani 1 1 d . . . . .
C1 C 0.71793(7) 0.80432(7) 0.80843(6) 0.0237(2) Uani 1 1 d . . . . .
C2 C 0.67316(7) 0.73219(7) 0.77266(6) 0.0240(2) Uani 1 1 d . . . . .
H2 H 0.6152 0.7252 0.7713 0.029 Uiso 1 1 calc R U . . .
C3 C 0.71201(7) 0.66948(7) 0.73851(6) 0.0226(2) Uani 1 1 d . . . . .
C4 C 0.79683(7) 0.68028(6) 0.74049(6) 0.0221(2) Uani 1 1 d . . . . .
H4 H 0.8237 0.6381 0.7177 0.027 Uiso 1 1 calc R U . . .
C5 C 0.84318(7) 0.75304(6) 0.77581(6) 0.0220(2) Uani 1 1 d . . . . .
C6 C 0.80355(7) 0.81449(7) 0.81026(6) 0.0233(2) Uani 1 1 d . . . . .
H6 H 0.8347 0.8635 0.8351 0.028 Uiso 1 1 calc R U . . .
C7 C 0.67186(7) 0.86848(7) 0.83852(6) 0.0259(2) Uani 1 1 d . . . . .
H7 H 0.6139 0.8569 0.8352 0.031 Uiso 1 1 calc R U . . .
C8 C 0.66471(7) 0.59411(7) 0.69692(6) 0.0245(2) Uani 1 1 d . . . . .
H8 H 0.6926 0.5542 0.6708 0.029 Uiso 1 1 calc R U . . .
C9 C 0.93245(7) 0.76669(6) 0.76985(6) 0.0228(2) Uani 1 1 d . . . . .
H9 H 0.9621 0.8181 0.7869 0.027 Uiso 1 1 calc R U . . .
C10 C 0.65297(8) 0.99869(7) 0.89614(7) 0.0295(2) Uani 1 1 d . . . . .
C11 C 0.56058(8) 0.97193(9) 0.88067(8) 0.0384(3) Uani 1 1 d . . . . .
H11A H 0.5468 0.9545 0.8252 0.058 Uiso 1 1 calc R U . . .
H11B H 0.5319 1.0157 0.9012 0.058 Uiso 1 1 calc R U . . .
H11C H 0.5439 0.9285 0.9057 0.058 Uiso 1 1 calc R U . . .
C12 C 0.67963(11) 1.06469(8) 0.85425(8) 0.0442(4) Uani 1 1 d . . . . .
H12A H 0.7379 1.0844 0.8671 0.066 Uiso 1 1 calc R U . . .
H12B H 0.6481 1.1075 0.8702 0.066 Uiso 1 1 calc R U . . .
H12C H 0.6698 1.0443 0.7987 0.066 Uiso 1 1 calc R U . . .
C13 C 0.67357(7) 1.02470(7) 0.98325(6) 0.0235(2) Uani 1 1 d . . . . .
C14 C 0.66701(6) 0.96722(6) 1.02659(6) 0.0205(2) Uani 1 1 d . . . . .
H14 H 0.6482 0.9142 1.0015 0.025 Uiso 1 1 calc R U . . .
C15 C 0.68725(6) 0.98533(6) 1.10557(6) 0.01937(19) Uani 1 1 d . . . . .
C16 C 0.71252(8) 1.06376(7) 1.14214(7) 0.0290(2) Uani 1 1 d . . . . .
H16 H 0.7263 1.0775 1.1959 0.035 Uiso 1 1 calc R U . . .
C17 C 0.71748(9) 1.12175(7) 1.10000(8) 0.0377(3) Uani 1 1 d . . . . .
H17 H 0.7339 1.1751 1.1254 0.045 Uiso 1 1 calc R U . . .
C18 C 0.69863(9) 1.10257(7) 1.02106(7) 0.0331(3) Uani 1 1 d . . . . .
H18 H 0.7029 1.1427 0.9928 0.040 Uiso 1 1 calc R U . . .
C19 C 0.68265(6) 0.91830(6) 1.14851(6) 0.01906(19) Uani 1 1 d . . . . .
C20 C 0.59274(7) 0.88642(7) 1.15542(7) 0.0255(2) Uani 1 1 d . . . . .
H20A H 0.5642 0.8695 1.1041 0.038 Uiso 1 1 calc R U . . .
H20B H 0.5670 0.9277 1.1864 0.038 Uiso 1 1 calc R U . . .
H20C H 0.5897 0.8417 1.1802 0.038 Uiso 1 1 calc R U . . .
C21 C 0.72721(7) 0.94397(7) 1.22865(6) 0.0261(2) Uani 1 1 d . . . . .
H21A H 0.7295 0.8979 1.2507 0.039 Uiso 1 1 calc R U . . .
H21B H 0.6978 0.9807 1.2616 0.039 Uiso 1 1 calc R U . . .
H21C H 0.7828 0.9698 1.2250 0.039 Uiso 1 1 calc R U . . .
C22 C 0.54005(7) 0.50629(7) 0.65266(7) 0.0266(2) Uani 1 1 d . . . . .
C23 C 0.58962(8) 0.45112(8) 0.60221(7) 0.0322(3) Uani 1 1 d . . . . .
H23A H 0.6153 0.4775 0.5643 0.048 Uiso 1 1 calc R U . . .
H23B H 0.5532 0.4034 0.5757 0.048 Uiso 1 1 calc R U . . .
H23C H 0.6319 0.4372 0.6345 0.048 Uiso 1 1 calc R U . . .
C24 C 0.47514(8) 0.53000(8) 0.60239(7) 0.0342(3) Uani 1 1 d . . . . .
H24A H 0.4420 0.5631 0.6350 0.051 Uiso 1 1 calc R U . . .
H24B H 0.4400 0.4828 0.5729 0.051 Uiso 1 1 calc R U . . .
H24C H 0.5019 0.5593 0.5670 0.051 Uiso 1 1 calc R U . . .
C25 C 0.50307(7) 0.46478(7) 0.71344(7) 0.0261(2) Uani 1 1 d . . . . .
C26 C 0.42045(7) 0.43290(7) 0.70963(8) 0.0313(3) Uani 1 1 d . . . . .
H26 H 0.3846 0.4365 0.6681 0.038 Uiso 1 1 calc R U . . .
C27 C 0.39073(7) 0.39610(8) 0.76643(8) 0.0355(3) Uani 1 1 d . . . . .
H27 H 0.3346 0.3744 0.7631 0.043 Uiso 1 1 calc R U . . .
C28 C 0.44176(7) 0.39048(7) 0.82799(8) 0.0319(3) Uani 1 1 d . . . . .
H28 H 0.4203 0.3657 0.8667 0.038 Uiso 1 1 calc R U . . .
C29 C 0.52485(7) 0.42135(7) 0.83300(7) 0.0255(2) Uani 1 1 d . . . . .
C30 C 0.55394(7) 0.45746(7) 0.77507(7) 0.0257(2) Uani 1 1 d . . . . .
H30 H 0.6104 0.4778 0.7776 0.031 Uiso 1 1 calc R U . . .
C31 C 0.58508(7) 0.41735(7) 0.89924(7) 0.0258(2) Uani 1 1 d . . . . .
C32 C 0.54266(8) 0.39114(8) 0.96591(8) 0.0365(3) Uani 1 1 d . . . . .
H32A H 0.5835 0.3931 1.0078 0.055 Uiso 1 1 calc R U . . .
H32B H 0.5138 0.3374 0.9484 0.055 Uiso 1 1 calc R U . . .
H32C H 0.5035 0.4262 0.9842 0.055 Uiso 1 1 calc R U . . .
C33 C 0.64343(7) 0.35952(7) 0.86935(7) 0.0295(2) Uani 1 1 d . . . . .
H33A H 0.6707 0.3752 0.8262 0.044 Uiso 1 1 calc R U . . .
H33B H 0.6123 0.3066 0.8522 0.044 Uiso 1 1 calc R U . . .
H33C H 0.6845 0.3599 0.9106 0.044 Uiso 1 1 calc R U . . .
C34 C 1.05760(7) 0.72462(6) 0.72891(6) 0.0215(2) Uani 1 1 d . . . . .
C35 C 1.06078(8) 0.68129(7) 0.64488(6) 0.0277(2) Uani 1 1 d . . . . .
H35A H 1.0417 0.6251 0.6397 0.041 Uiso 1 1 calc R U . . .
H35B H 1.1171 0.6890 0.6302 0.041 Uiso 1 1 calc R U . . .
H35C H 1.0256 0.7022 0.6114 0.041 Uiso 1 1 calc R U . . .
C36 C 1.09522(7) 0.81118(7) 0.73922(7) 0.0271(2) Uani 1 1 d . . . . .
H36A H 1.0639 0.8358 0.7059 0.041 Uiso 1 1 calc R U . . .
H36B H 1.1520 0.8147 0.7255 0.041 Uiso 1 1 calc R U . . .
H36C H 1.0938 0.8383 0.7929 0.041 Uiso 1 1 calc R U . . .
C37 C 1.10517(6) 0.68818(6) 0.78416(6) 0.0212(2) Uani 1 1 d . . . . .
C38 C 1.07959(6) 0.68785(6) 0.85736(6) 0.01939(19) Uani 1 1 d . . . . .
H38 H 1.0324 0.7102 0.8722 0.023 Uiso 1 1 calc R U . . .
C39 C 1.12134(6) 0.65564(6) 0.90974(6) 0.0197(2) Uani 1 1 d . . . . .
C40 C 1.19186(8) 0.62531(8) 0.88823(7) 0.0320(3) Uani 1 1 d . . . . .
H40 H 1.2213 0.6034 0.9229 0.038 Uiso 1 1 calc R U . . .
C41 C 1.21923(9) 0.62703(10) 0.81624(8) 0.0423(3) Uani 1 1 d . . . . .
H41 H 1.2678 0.6068 0.8022 0.051 Uiso 1 1 calc R U . . .
C42 C 1.17635(8) 0.65799(8) 0.76438(7) 0.0334(3) Uani 1 1 d . . . . .
H42 H 1.1957 0.6586 0.7152 0.040 Uiso 1 1 calc R U . . .
C43 C 1.09057(6) 0.65818(6) 0.98981(6) 0.0197(2) Uani 1 1 d . . . . .
C44 C 1.11019(7) 0.58883(7) 1.02289(8) 0.0298(2) Uani 1 1 d . . . . .
H44A H 1.0860 0.5906 1.0722 0.045 Uiso 1 1 calc R U . . .
H44B H 1.1695 0.5922 1.0306 0.045 Uiso 1 1 calc R U . . .
H44C H 1.0876 0.5395 0.9870 0.045 Uiso 1 1 calc R U . . .
C45 C 1.13064(7) 0.73562(7) 1.04337(7) 0.0274(2) Uani 1 1 d . . . . .
H45A H 1.1169 0.7798 1.0228 0.041 Uiso 1 1 calc R U . . .
H45B H 1.1900 0.7377 1.0470 0.041 Uiso 1 1 calc R U . . .
H45C H 1.1105 0.7388 1.0945 0.041 Uiso 1 1 calc R U . . .
C46 C 0.74164(6) 0.73218(6) 1.03265(6) 0.0196(2) Uani 1 1 d . . . . .
C47 C 0.70000(6) 0.65882(6) 0.99644(6) 0.0208(2) Uani 1 1 d . . . . .
H47 H 0.6421 0.6491 0.9948 0.025 Uiso 1 1 calc R U . . .
C48 C 0.74235(6) 0.59890(6) 0.96225(6) 0.0199(2) Uani 1 1 d . . . . .
C49 C 0.82694(6) 0.61328(6) 0.96445(6) 0.01950(19) Uani 1 1 d . . . . .
H49 H 0.8558 0.5728 0.9413 0.023 Uiso 1 1 calc R U . . .
C50 C 0.87023(6) 0.68710(6) 1.00063(6) 0.01845(19) Uani 1 1 d . . . . .
C51 C 0.82740(6) 0.74617(6) 1.03422(6) 0.01927(19) Uani 1 1 d . . . . .
H51 H 0.8564 0.7964 1.0584 0.023 Uiso 1 1 calc R U . . .
C52 C 0.69528(6) 0.79245(6) 1.07220(6) 0.0202(2) Uani 1 1 d . . . . .
H52 H 0.6377 0.7798 1.0723 0.024 Uiso 1 1 calc R U . . .
C53 C 0.70014(7) 0.51886(6) 0.92751(6) 0.0218(2) Uani 1 1 d . . . . .
H53 H 0.7308 0.4812 0.9017 0.026 Uiso 1 1 calc R U . . .
C54 C 0.96045(6) 0.70080(6) 1.00753(6) 0.01902(19) Uani 1 1 d . . . . .
H54 H 0.9890 0.7510 1.0323 0.023 Uiso 1 1 calc R U . . .
N1' N 0.24036(5) 0.39942(5) 0.49983(5) 0.01734(16) Uani 1 1 d . . . . .
N2' N 0.09843(5) 0.05528(5) 0.30010(5) 0.01885(17) Uani 1 1 d . . . . .
N3' N 0.48495(5) 0.16239(5) 0.35623(5) 0.02031(17) Uani 1 1 d . . . . .
N4' N 0.19193(5) 0.29126(5) 0.72679(5) 0.01790(17) Uani 1 1 d . . . . .
N5' N 0.12644(5) -0.05734(5) 0.52769(5) 0.01901(17) Uani 1 1 d . . . . .
N6' N 0.49252(5) 0.11414(6) 0.61652(5) 0.02215(18) Uani 1 1 d . . . . .
C1' C 0.24105(6) 0.26437(6) 0.43695(6) 0.01705(18) Uani 1 1 d . . . . .
C2' C 0.19153(6) 0.19584(6) 0.39767(6) 0.01773(19) Uani 1 1 d . . . . .
H2' H 0.1338 0.1925 0.3966 0.021 Uiso 1 1 calc R U . . .
C3' C 0.22600(6) 0.13178(6) 0.35962(6) 0.01747(19) Uani 1 1 d . . . . .
C4' C 0.31040(6) 0.13680(6) 0.36187(6) 0.01791(19) Uani 1 1 d . . . . .
H4' H 0.3341 0.0932 0.3370 0.021 Uiso 1 1 calc R U . . .
C5' C 0.36095(6) 0.20574(6) 0.40062(6) 0.01720(19) Uani 1 1 d . . . . .
C6' C 0.32619(6) 0.26889(6) 0.43861(6) 0.01729(19) Uani 1 1 d . . . . .
H6' H 0.3603 0.3153 0.4658 0.021 Uiso 1 1 calc R U . . .
C7' C 0.20167(6) 0.33077(6) 0.47361(6) 0.01833(19) Uani 1 1 d . . . . .
H7' H 0.1444 0.3218 0.4779 0.022 Uiso 1 1 calc R U . . .
C8' C 0.17441(6) 0.05921(6) 0.31687(6) 0.01967(19) Uani 1 1 d . . . . .
H8' H 0.1989 0.0135 0.3012 0.024 Uiso 1 1 calc R U . . .
C9' C 0.45054(6) 0.21217(6) 0.40084(6) 0.01946(19) Uani 1 1 d . . . . .
H9' H 0.4836 0.2547 0.4353 0.023 Uiso 1 1 calc R U . . .
C10' C 0.19093(6) 0.46182(6) 0.53103(6) 0.01734(19) Uani 1 1 d . . . . .
C11' C 0.15521(7) 0.48845(7) 0.46220(7) 0.0243(2) Uani 1 1 d . . . . .
H11D H 0.1995 0.5049 0.4318 0.036 Uiso 1 1 calc R U . . .
H11E H 0.1262 0.5326 0.4805 0.036 Uiso 1 1 calc R U . . .
H11F H 0.1171 0.4449 0.4303 0.036 Uiso 1 1 calc R U . . .
C12' C 0.25041(7) 0.53047(6) 0.57979(6) 0.0223(2) Uani 1 1 d . . . . .
H12D H 0.2742 0.5141 0.6238 0.034 Uiso 1 1 calc R U . . .
H12E H 0.2211 0.5744 0.5981 0.034 Uiso 1 1 calc R U . . .
H12F H 0.2940 0.5469 0.5487 0.034 Uiso 1 1 calc R U . . .
C13' C 0.12549(6) 0.43215(5) 0.58079(6) 0.01645(18) Uani 1 1 d . . . . .
C14' C 0.04182(6) 0.42740(6) 0.56361(6) 0.0197(2) Uani 1 1 d . . . . .
H14' H 0.0229 0.4453 0.5205 0.024 Uiso 1 1 calc R U . . .
C15' C -0.01416(6) 0.39650(6) 0.60964(6) 0.0217(2) Uani 1 1 d . . . . .
H15' H -0.0710 0.3942 0.5980 0.026 Uiso 1 1 calc R U . . .
C16' C 0.01233(6) 0.36897(6) 0.67242(6) 0.01893(19) Uani 1 1 d . . . . .
H16' H -0.0264 0.3476 0.7030 0.023 Uiso 1 1 calc R U . . .
C17' C 0.09542(6) 0.37267(6) 0.69053(6) 0.01656(18) Uani 1 1 d . . . . .
C18' C 0.15069(6) 0.40514(6) 0.64462(6) 0.01744(19) Uani 1 1 d . . . . .
H18' H 0.2075 0.4090 0.6573 0.021 Uiso 1 1 calc R U . . .
C19' C 0.12892(6) 0.34027(6) 0.75663(6) 0.01819(19) Uani 1 1 d . . . . .
C20' C 0.17236(7) 0.40784(7) 0.82043(6) 0.0259(2) Uani 1 1 d . . . . .
H20D H 0.1967 0.3865 0.8608 0.039 Uiso 1 1 calc R U . . .
H20E H 0.1328 0.4410 0.8421 0.039 Uiso 1 1 calc R U . . .
H20F H 0.2153 0.4393 0.7991 0.039 Uiso 1 1 calc R U . . .
C21' C 0.06268(6) 0.29077(7) 0.79063(6) 0.0231(2) Uani 1 1 d . . . . .
H21D H 0.0314 0.2504 0.7493 0.035 Uiso 1 1 calc R U . . .
H21E H 0.0260 0.3246 0.8170 0.035 Uiso 1 1 calc R U . . .
H21F H 0.0883 0.2656 0.8273 0.035 Uiso 1 1 calc R U . . .
C22' C 0.05321(6) -0.02224(6) 0.25679(6) 0.01948(19) Uani 1 1 d . . . . .
C23' C 0.06626(8) -0.02784(7) 0.17143(6) 0.0268(2) Uani 1 1 d . . . . .
H23D H 0.0455 0.0156 0.1546 0.040 Uiso 1 1 calc R U . . .
H23E H 0.0369 -0.0778 0.1413 0.040 Uiso 1 1 calc R U . . .
H23F H 0.1247 -0.0248 0.1639 0.040 Uiso 1 1 calc R U . . .
C24' C -0.03748(7) -0.02102(7) 0.26867(7) 0.0257(2) Uani 1 1 d . . . . .
H24D H -0.0452 -0.0097 0.3238 0.039 Uiso 1 1 calc R U . . .
H24E H -0.0690 -0.0722 0.2442 0.039 Uiso 1 1 calc R U . . .
H24F H -0.0563 0.0197 0.2457 0.039 Uiso 1 1 calc R U . . .
C25' C 0.08228(6) -0.08902(6) 0.28798(6) 0.01758(19) Uani 1 1 d . . . . .
C26' C 0.12134(6) -0.14624(6) 0.24435(6) 0.0199(2) Uani 1 1 d . . . . .
H26' H 0.1286 -0.1463 0.1919 0.024 Uiso 1 1 calc R U . . .
C27' C 0.14983(6) -0.20333(6) 0.27702(6) 0.0210(2) Uani 1 1 d . . . . .
H27' H 0.1752 -0.2426 0.2464 0.025 Uiso 1 1 calc R U . . .
C28' C 0.14137(6) -0.20326(6) 0.35428(6) 0.01960(19) Uani 1 1 d . . . . .
H28' H 0.1613 -0.2422 0.3761 0.024 Uiso 1 1 calc R U . . .
C29' C 0.10355(6) -0.14593(6) 0.39972(6) 0.01758(19) Uani 1 1 d . . . . .
C30' C 0.07361(6) -0.09025(6) 0.36536(6) 0.01798(19) Uani 1 1 d . . . . .
H30' H 0.0465 -0.0520 0.3955 0.022 Uiso 1 1 calc R U . . .
C31' C 0.09607(6) -0.13979(6) 0.48593(6) 0.01878(19) Uani 1 1 d . . . . .
C32' C 0.00645(6) -0.15675(7) 0.50308(6) 0.0251(2) Uani 1 1 d . . . . .
H32D H 0.0031 -0.1529 0.5583 0.038 Uiso 1 1 calc R U . . .
H32E H -0.0173 -0.2098 0.4752 0.038 Uiso 1 1 calc R U . . .
H32F H -0.0237 -0.1185 0.4867 0.038 Uiso 1 1 calc R U . . .
C33' C 0.14443(7) -0.19520(7) 0.51834(6) 0.0249(2) Uani 1 1 d . . . . .
H33D H 0.2012 -0.1867 0.5049 0.037 Uiso 1 1 calc R U . . .
H33E H 0.1198 -0.2497 0.4965 0.037 Uiso 1 1 calc R U . . .
H33F H 0.1431 -0.1845 0.5743 0.037 Uiso 1 1 calc R U . . .
C34' C 0.57580(6) 0.17394(6) 0.36065(6) 0.0217(2) Uani 1 1 d . . . . .
C35' C 0.60232(8) 0.22812(8) 0.30646(8) 0.0337(3) Uani 1 1 d . . . . .
H35D H 0.5740 0.2065 0.2555 0.051 Uiso 1 1 calc R U . . .
H35E H 0.6614 0.2322 0.3025 0.051 Uiso 1 1 calc R U . . .
H35F H 0.5885 0.2803 0.3267 0.051 Uiso 1 1 calc R U . . .
C36' C 0.59988(7) 0.09307(7) 0.32944(7) 0.0286(2) Uani 1 1 d . . . . .
H36D H 0.5753 0.0558 0.3587 0.043 Uiso 1 1 calc R U . . .
H36E H 0.6595 0.0970 0.3345 0.043 Uiso 1 1 calc R U . . .
H36F H 0.5802 0.0748 0.2752 0.043 Uiso 1 1 calc R U . . .
C37' C 0.61240(6) 0.20491(6) 0.44347(6) 0.0205(2) Uani 1 1 d . . . . .
C38' C 0.58829(6) 0.16218(6) 0.49856(6) 0.0197(2) Uani 1 1 d . . . . .
H38' H 0.5527 0.1136 0.4825 0.024 Uiso 1 1 calc R U . . .
C39' C 0.61462(6) 0.18827(6) 0.57644(6) 0.0212(2) Uani 1 1 d . . . . .
C40' C 0.66868(6) 0.25886(7) 0.59886(7) 0.0264(2) Uani 1 1 d . . . . .
H40' H 0.6875 0.2781 0.6513 0.032 Uiso 1 1 calc R U . . .
C41' C 0.69496(7) 0.30090(7) 0.54454(8) 0.0297(3) Uani 1 1 d . . . . .
H41' H 0.7328 0.3481 0.5601 0.036 Uiso 1 1 calc R U . . .
C42' C 0.66676(6) 0.27488(6) 0.46779(7) 0.0258(2) Uani 1 1 d . . . . .
H42' H 0.6846 0.3049 0.4316 0.031 Uiso 1 1 calc R U . . .
C43' C 0.58257(6) 0.13886(7) 0.63284(6) 0.0230(2) Uani 1 1 d . . . . .
C44' C 0.60043(7) 0.18257(9) 0.71709(7) 0.0334(3) Uani 1 1 d . . . . .
H44D H 0.5806 0.2331 0.7244 0.050 Uiso 1 1 calc R U . . .
H44E H 0.6594 0.1915 0.7305 0.050 Uiso 1 1 calc R U . . .
H44F H 0.5727 0.1510 0.7502 0.050 Uiso 1 1 calc R U . . .
C45' C 0.61964(7) 0.06289(8) 0.62050(7) 0.0290(2) Uani 1 1 d . . . . .
H45D H 0.5976 0.0311 0.6559 0.043 Uiso 1 1 calc R U . . .
H45E H 0.6791 0.0757 0.6302 0.043 Uiso 1 1 calc R U . . .
H45F H 0.6059 0.0334 0.5675 0.043 Uiso 1 1 calc R U . . .
C46' C 0.22224(6) 0.17807(6) 0.63740(6) 0.01827(19) Uani 1 1 d . . . . .
C47' C 0.18788(6) 0.10361(6) 0.59706(6) 0.01864(19) Uani 1 1 d . . . . .
H47' H 0.1302 0.0895 0.5908 0.022 Uiso 1 1 calc R U . . .
C48' C 0.23732(6) 0.04888(6) 0.56550(6) 0.01891(19) Uani 1 1 d . . . . .
C49' C 0.32181(6) 0.07025(6) 0.57417(6) 0.0204(2) Uani 1 1 d . . . . .
H49' H 0.3557 0.0336 0.5527 0.024 Uiso 1 1 calc R U . . .
C50' C 0.35712(6) 0.14546(6) 0.61432(6) 0.0201(2) Uani 1 1 d . . . . .
C51' C 0.30758(6) 0.19948(6) 0.64507(6) 0.0206(2) Uani 1 1 d . . . . .
H51' H 0.3314 0.2509 0.6713 0.025 Uiso 1 1 calc R U . . .
C52' C 0.16757(6) 0.23164(6) 0.67337(6) 0.0197(2) Uani 1 1 d . . . . .
H52' H 0.1114 0.2210 0.6557 0.024 Uiso 1 1 calc R U . . .
C53' C 0.20125(6) -0.03122(6) 0.52527(6) 0.0209(2) Uani 1 1 d . . . . .
H53' H 0.2349 -0.0641 0.4968 0.025 Uiso 1 1 calc R U . . .
C54' C 0.44692(6) 0.16645(6) 0.62704(6) 0.0230(2) Uani 1 1 d . . . . .
H54' H 0.4707 0.2200 0.6434 0.028 Uiso 1 1 calc R U . . .
C55 C 0.93597(8) 0.52821(7) 0.78701(8) 0.0331(3) Uani 1 1 d . . . . .
H55A H 0.9329 0.5776 0.7711 0.050 Uiso 1 1 calc R U . . .
H55B H 0.9831 0.5059 0.7657 0.050 Uiso 1 1 calc R U . . .
H55C H 0.9421 0.5381 0.8432 0.050 Uiso 1 1 calc R U . . .
C56 C 0.86146(8) 0.47315(8) 0.75879(8) 0.0371(3) Uani 1 1 d . . . . .
N7 N 0.80309(9) 0.43038(10) 0.73592(10) 0.0615(4) Uani 1 1 d . . . . .
C57 C 0.47971(14) 0.63735(11) 0.84793(11) 0.0688(6) Uani 1 1 d . . . . .
H57A H 0.5046 0.6366 0.7991 0.103 Uiso 1 1 calc R U . . .
H57B H 0.4201 0.6266 0.8386 0.103 Uiso 1 1 calc R U . . .
H57C H 0.4982 0.5972 0.8719 0.103 Uiso 1 1 calc R U . . .
C58 C 0.50371(9) 0.71390(9) 0.89863(8) 0.0417(3) Uani 1 1 d . . . . .
N8 N 0.52371(10) 0.77332(9) 0.93860(8) 0.0557(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C7 1.2671(16) . ?
N1 C10 1.4904(14) . ?
N2 C8 1.2669(15) . ?
N2 C22 1.4800(14) . ?
N3 C9 1.2694(14) . ?
N3 C34 1.4784(14) . ?
N4 C52 1.2643(14) . ?
N4 C19 1.4853(12) . ?
N5 C53 1.2602(14) . ?
N5 C31 1.4803(14) . ?
N6 C54 1.2712(13) . ?
N6 C43 1.4797(13) . ?
C1 C2 1.3880(16) . ?
C1 C6 1.4042(16) . ?
C1 C7 1.4779(15) . ?
C2 C3 1.4029(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.3907(15) . ?
C3 C8 1.4739(16) . ?
C4 C5 1.4046(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.3955(15) . ?
C5 C9 1.4783(15) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.5331(19) . ?
C10 C13 1.5358(16) . ?
C10 C12 1.5372(18) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.3929(17) . ?
C13 C14 1.3960(15) . ?
C14 C15 1.3948(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.3960(15) . ?
C15 C19 1.5355(14) . ?
C16 C17 1.3889(17) . ?
C16 H16 0.9500 . ?
C17 C18 1.3902(18) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C21 1.5304(15) . ?
C19 C20 1.5370(15) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.5320(16) . ?
C22 C25 1.5356(18) . ?
C22 C23 1.5371(16) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.3976(16) . ?
C25 C26 1.3983(16) . ?
C26 C27 1.388(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.3881(19) . ?
C27 H27 0.9500 . ?
C28 C29 1.3997(15) . ?
C28 H28 0.9500 . ?
C29 C30 1.3944(17) . ?
C29 C31 1.5359(16) . ?
C30 H30 0.9500 . ?
C31 C32 1.5301(17) . ?
C31 C33 1.5375(16) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.5353(15) . ?
C34 C37 1.5356(15) . ?
C34 C35 1.5420(15) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.3934(16) . ?
C37 C38 1.3938(15) . ?
C38 C39 1.4004(14) . ?
C38 H38 0.9500 . ?
C39 C40 1.3914(15) . ?
C39 C43 1.5340(15) . ?
C40 C41 1.3876(18) . ?
C40 H40 0.9500 . ?
C41 C42 1.3902(19) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.5356(15) . ?
C43 C45 1.5364(15) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.3875(15) . ?
C46 C51 1.4070(14) . ?
C46 C52 1.4795(14) . ?
C47 C48 1.4017(14) . ?
C47 H47 0.9500 . ?
C48 C49 1.3873(14) . ?
C48 C53 1.4771(14) . ?
C49 C50 1.4032(14) . ?
C49 H49 0.9500 . ?
C50 C51 1.3925(14) . ?
C50 C54 1.4773(14) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
N1' C7' 1.2697(13) . ?
N1' C10' 1.4958(12) . ?
N2' C8' 1.2719(14) . ?
N2' C22' 1.4981(13) . ?
N3' C9' 1.2736(13) . ?
N3' C34' 1.4884(13) . ?
N4' C52' 1.2665(14) . ?
N4' C19' 1.4966(13) . ?
N5' C53' 1.2665(13) . ?
N5' C31' 1.4931(13) . ?
N6' C54' 1.2651(14) . ?
N6' C43' 1.4932(13) . ?
C1' C2' 1.3924(14) . ?
C1' C6' 1.4022(13) . ?
C1' C7' 1.4711(13) . ?
C2' C3' 1.4015(14) . ?
C2' H2' 0.9500 . ?
C3' C4' 1.3889(14) . ?
C3' C8' 1.4746(13) . ?
C4' C5' 1.4022(14) . ?
C4' H4' 0.9500 . ?
C5' C6' 1.3915(13) . ?
C5' C9' 1.4744(13) . ?
C6' H6' 0.9500 . ?
C7' H7' 0.9500 . ?
C8' H8' 0.9500 . ?
C9' H9' 0.9500 . ?
C10' C12' 1.5296(14) . ?
C10' C11' 1.5319(14) . ?
C10' C13' 1.5365(13) . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C13' C14' 1.3957(14) . ?
C13' C18' 1.3960(14) . ?
C14' C15' 1.3954(14) . ?
C14' H14' 0.9500 . ?
C15' C16' 1.3919(15) . ?
C15' H15' 0.9500 . ?
C16' C17' 1.3916(14) . ?
C16' H16' 0.9500 . ?
C17' C18' 1.3984(14) . ?
C17' C19' 1.5335(14) . ?
C18' H18' 0.9500 . ?
C19' C21' 1.5321(14) . ?
C19' C20' 1.5335(14) . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22' C24' 1.5314(15) . ?
C22' C25' 1.5333(14) . ?
C22' C23' 1.5347(15) . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 0.9800 . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C25' C26' 1.3959(14) . ?
C25' C30' 1.4009(14) . ?
C26' C27' 1.3935(15) . ?
C26' H26' 0.9500 . ?
C27' C28' 1.3936(15) . ?
C27' H27' 0.9500 . ?
C28' C29' 1.3994(14) . ?
C28' H28' 0.9500 . ?
C29' C30' 1.3997(14) . ?
C29' C31' 1.5333(14) . ?
C30' H30' 0.9500 . ?
C31' C32' 1.5315(14) . ?
C31' C33' 1.5365(14) . ?
C32' H32D 0.9800 . ?
C32' H32E 0.9800 . ?
C32' H32F 0.9800 . ?
C33' H33D 0.9800 . ?
C33' H33E 0.9800 . ?
C33' H33F 0.9800 . ?
C34' C37' 1.5312(15) . ?
C34' C35' 1.5343(16) . ?
C34' C36' 1.5351(15) . ?
C35' H35D 0.9800 . ?
C35' H35E 0.9800 . ?
C35' H35F 0.9800 . ?
C36' H36D 0.9800 . ?
C36' H36E 0.9800 . ?
C36' H36F 0.9800 . ?
C37' C42' 1.3960(15) . ?
C37' C38' 1.3998(15) . ?
C38' C39' 1.4000(15) . ?
C38' H38' 0.9500 . ?
C39' C40' 1.3986(15) . ?
C39' C43' 1.5309(16) . ?
C40' C41' 1.3897(18) . ?
C40' H40' 0.9500 . ?
C41' C42' 1.3888(18) . ?
C41' H41' 0.9500 . ?
C42' H42' 0.9500 . ?
C43' C45' 1.5331(16) . ?
C43' C44' 1.5351(16) . ?
C44' H44D 0.9800 . ?
C44' H44E 0.9800 . ?
C44' H44F 0.9800 . ?
C45' H45D 0.9800 . ?
C45' H45E 0.9800 . ?
C45' H45F 0.9800 . ?
C46' C47' 1.3868(14) . ?
C46' C51' 1.4053(14) . ?
C46' C52' 1.4735(14) . ?
C47' C48' 1.4010(14) . ?
C47' H47' 0.9500 . ?
C48' C49' 1.3915(14) . ?
C48' C53' 1.4719(14) . ?
C49' C50' 1.4001(15) . ?
C49' H49' 0.9500 . ?
C50' C51' 1.3895(14) . ?
C50' C54' 1.4785(14) . ?
C51' H51' 0.9500 . ?
C52' H52' 0.9500 . ?
C53' H53' 0.9500 . ?
C54' H54' 0.9500 . ?
C55 C56 1.4569(19) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 N7 1.1406(19) . ?
C57 C58 1.451(2) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 N8 1.134(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 N1 C10 119.41(10) . . ?
C8 N2 C22 121.05(10) . . ?
C9 N3 C34 121.26(9) . . ?
C52 N4 C19 120.71(9) . . ?
C53 N5 C31 120.36(9) . . ?
C54 N6 C43 121.18(9) . . ?
C2 C1 C6 119.27(10) . . ?
C2 C1 C7 117.41(10) . . ?
C6 C1 C7 123.20(10) . . ?
C1 C2 C3 121.12(10) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 119.11(10) . . ?
C4 C3 C8 119.47(10) . . ?
C2 C3 C8 121.33(10) . . ?
C3 C4 C5 120.62(10) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 119.48(10) . . ?
C6 C5 C9 120.13(10) . . ?
C4 C5 C9 120.12(10) . . ?
C5 C6 C1 120.38(10) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
N1 C7 C1 123.73(11) . . ?
N1 C7 H7 118.1 . . ?
C1 C7 H7 118.1 . . ?
N2 C8 C3 121.15(10) . . ?
N2 C8 H8 119.4 . . ?
C3 C8 H8 119.4 . . ?
N3 C9 C5 120.82(10) . . ?
N3 C9 H9 119.6 . . ?
C5 C9 H9 119.6 . . ?
N1 C10 C11 115.88(10) . . ?
N1 C10 C13 105.78(9) . . ?
C11 C10 C13 108.78(10) . . ?
N1 C10 C12 104.65(10) . . ?
C11 C10 C12 109.49(11) . . ?
C13 C10 C12 112.25(11) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 118.43(10) . . ?
C18 C13 C10 123.36(10) . . ?
C14 C13 C10 118.21(10) . . ?
C15 C14 C13 121.99(10) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C14 C15 C16 118.49(10) . . ?
C14 C15 C19 118.87(9) . . ?
C16 C15 C19 122.63(9) . . ?
C17 C16 C15 120.10(11) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.70(12) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C13 120.25(11) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
N4 C19 C21 104.24(8) . . ?
N4 C19 C15 106.19(8) . . ?
C21 C19 C15 112.55(9) . . ?
N4 C19 C20 115.04(9) . . ?
C21 C19 C20 109.31(9) . . ?
C15 C19 C20 109.48(8) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 C24 104.50(10) . . ?
N2 C22 C25 106.15(9) . . ?
C24 C22 C25 112.66(10) . . ?
N2 C22 C23 115.26(9) . . ?
C24 C22 C23 109.82(10) . . ?
C25 C22 C23 108.47(10) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 118.08(12) . . ?
C30 C25 C22 118.99(10) . . ?
C26 C25 C22 122.92(11) . . ?
C27 C26 C25 120.16(12) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 121.07(11) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C27 C28 C29 120.01(12) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 118.24(11) . . ?
C30 C29 C31 118.73(10) . . ?
C28 C29 C31 123.04(11) . . ?
C29 C30 C25 122.43(10) . . ?
C29 C30 H30 118.8 . . ?
C25 C30 H30 118.8 . . ?
N5 C31 C32 104.93(9) . . ?
N5 C31 C29 105.79(9) . . ?
C32 C31 C29 112.96(10) . . ?
N5 C31 C33 115.32(9) . . ?
C32 C31 C33 108.49(10) . . ?
C29 C31 C33 109.40(9) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 C36 115.17(9) . . ?
N3 C34 C37 108.52(8) . . ?
C36 C34 C37 108.56(9) . . ?
N3 C34 C35 103.62(9) . . ?
C36 C34 C35 109.82(9) . . ?
C37 C34 C35 111.11(9) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C38 118.24(10) . . ?
C42 C37 C34 121.58(10) . . ?
C38 C37 C34 120.12(9) . . ?
C37 C38 C39 122.06(9) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 H38 119.0 . . ?
C40 C39 C38 118.44(10) . . ?
C40 C39 C43 122.10(10) . . ?
C38 C39 C43 119.40(9) . . ?
C41 C40 C39 120.14(11) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 120.75(11) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C41 C42 C37 120.33(11) . . ?
C41 C42 H42 119.8 . . ?
C37 C42 H42 119.8 . . ?
N6 C43 C39 107.17(8) . . ?
N6 C43 C44 104.05(8) . . ?
C39 C43 C44 112.19(9) . . ?
N6 C43 C45 115.36(8) . . ?
C39 C43 C45 108.46(9) . . ?
C44 C43 C45 109.64(9) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 119.14(9) . . ?
C47 C46 C52 119.28(9) . . ?
C51 C46 C52 121.50(9) . . ?
C46 C47 C48 120.81(10) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C49 C48 C47 119.54(9) . . ?
C49 C48 C53 118.33(9) . . ?
C47 C48 C53 122.04(9) . . ?
C48 C49 C50 120.57(9) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C51 C50 C49 119.32(9) . . ?
C51 C50 C54 120.04(9) . . ?
C49 C50 C54 120.53(9) . . ?
C50 C51 C46 120.63(9) . . ?
C50 C51 H51 119.7 . . ?
C46 C51 H51 119.7 . . ?
N4 C52 C46 121.87(9) . . ?
N4 C52 H52 119.1 . . ?
C46 C52 H52 119.1 . . ?
N5 C53 C48 121.83(10) . . ?
N5 C53 H53 119.1 . . ?
C48 C53 H53 119.1 . . ?
N6 C54 C50 120.68(9) . . ?
N6 C54 H54 119.7 . . ?
C50 C54 H54 119.7 . . ?
C7' N1' C10' 116.96(8) . . ?
C8' N2' C22' 117.11(9) . . ?
C9' N3' C34' 118.03(9) . . ?
C52' N4' C19' 116.53(8) . . ?
C53' N5' C31' 117.52(9) . . ?
C54' N6' C43' 118.45(9) . . ?
C2' C1' C6' 119.47(9) . . ?
C2' C1' C7' 118.35(9) . . ?
C6' C1' C7' 122.16(9) . . ?
C1' C2' C3' 120.63(9) . . ?
C1' C2' H2' 119.7 . . ?
C3' C2' H2' 119.7 . . ?
C4' C3' C2' 119.41(9) . . ?
C4' C3' C8' 119.28(9) . . ?
C2' C3' C8' 121.30(9) . . ?
C3' C4' C5' 120.50(9) . . ?
C3' C4' H4' 119.7 . . ?
C5' C4' H4' 119.7 . . ?
C6' C5' C4' 119.67(9) . . ?
C6' C5' C9' 119.73(9) . . ?
C4' C5' C9' 120.59(9) . . ?
C5' C6' C1' 120.29(9) . . ?
C5' C6' H6' 119.9 . . ?
C1' C6' H6' 119.9 . . ?
N1' C7' C1' 123.32(9) . . ?
N1' C7' H7' 118.3 . . ?
C1' C7' H7' 118.3 . . ?
N2' C8' C3' 122.65(9) . . ?
N2' C8' H8' 118.7 . . ?
C3' C8' H8' 118.7 . . ?
N3' C9' C5' 121.99(9) . . ?
N3' C9' H9' 119.0 . . ?
C5' C9' H9' 119.0 . . ?
N1' C10' C12' 106.79(8) . . ?
N1' C10' C11' 106.96(8) . . ?
C12' C10' C11' 108.60(9) . . ?
N1' C10' C13' 111.23(8) . . ?
C12' C10' C13' 109.82(8) . . ?
C11' C10' C13' 113.19(8) . . ?
C10' C11' H11D 109.5 . . ?
C10' C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
C10' C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C10' C12' H12D 109.5 . . ?
C10' C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C10' C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C14' C13' C18' 118.09(9) . . ?
C14' C13' C10' 123.44(9) . . ?
C18' C13' C10' 118.40(8) . . ?
C15' C14' C13' 120.18(9) . . ?
C15' C14' H14' 119.9 . . ?
C13' C14' H14' 119.9 . . ?
C16' C15' C14' 120.74(9) . . ?
C16' C15' H15' 119.6 . . ?
C14' C15' H15' 119.6 . . ?
C17' C16' C15' 120.19(9) . . ?
C17' C16' H16' 119.9 . . ?
C15' C16' H16' 119.9 . . ?
C16' C17' C18' 118.30(9) . . ?
C16' C17' C19' 123.05(9) . . ?
C18' C17' C19' 118.61(8) . . ?
C13' C18' C17' 122.49(9) . . ?
C13' C18' H18' 118.8 . . ?
C17' C18' H18' 118.8 . . ?
N4' C19' C21' 109.42(8) . . ?
N4' C19' C17' 108.06(8) . . ?
C21' C19' C17' 113.02(8) . . ?
N4' C19' C20' 106.96(8) . . ?
C21' C19' C20' 109.16(9) . . ?
C17' C19' C20' 110.03(9) . . ?
C19' C20' H20D 109.5 . . ?
C19' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C19' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C19' C21' H21D 109.5 . . ?
C19' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C19' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
N2' C22' C24' 106.81(8) . . ?
N2' C22' C25' 110.14(8) . . ?
C24' C22' C25' 110.10(8) . . ?
N2' C22' C23' 107.38(8) . . ?
C24' C22' C23' 108.97(9) . . ?
C25' C22' C23' 113.20(9) . . ?
C22' C23' H23D 109.5 . . ?
C22' C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C22' C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C22' C24' H24D 109.5 . . ?
C22' C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C22' C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C26' C25' C30' 118.11(9) . . ?
C26' C25' C22' 123.28(9) . . ?
C30' C25' C22' 118.51(9) . . ?
C27' C26' C25' 120.59(9) . . ?
C27' C26' H26' 119.7 . . ?
C25' C26' H26' 119.7 . . ?
C26' C27' C28' 120.55(9) . . ?
C26' C27' H27' 119.7 . . ?
C28' C27' H27' 119.7 . . ?
C27' C28' C29' 120.13(9) . . ?
C27' C28' H28' 119.9 . . ?
C29' C28' H28' 119.9 . . ?
C28' C29' C30' 118.43(9) . . ?
C28' C29' C31' 122.91(9) . . ?
C30' C29' C31' 118.63(9) . . ?
C29' C30' C25' 122.17(9) . . ?
C29' C30' H30' 118.9 . . ?
C25' C30' H30' 118.9 . . ?
N5' C31' C32' 106.00(8) . . ?
N5' C31' C29' 108.96(8) . . ?
C32' C31' C29' 110.77(8) . . ?
N5' C31' C33' 109.01(8) . . ?
C32' C31' C33' 109.12(9) . . ?
C29' C31' C33' 112.75(9) . . ?
C31' C32' H32D 109.5 . . ?
C31' C32' H32E 109.5 . . ?
H32D C32' H32E 109.5 . . ?
C31' C32' H32F 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
C31' C33' H33D 109.5 . . ?
C31' C33' H33E 109.5 . . ?
H33D C33' H33E 109.5 . . ?
C31' C33' H33F 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
N3' C34' C37' 111.54(8) . . ?
N3' C34' C35' 106.52(9) . . ?
C37' C34' C35' 113.87(10) . . ?
N3' C34' C36' 106.45(9) . . ?
C37' C34' C36' 109.17(9) . . ?
C35' C34' C36' 109.00(9) . . ?
C34' C35' H35D 109.5 . . ?
C34' C35' H35E 109.5 . . ?
H35D C35' H35E 109.5 . . ?
C34' C35' H35F 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
C34' C36' H36D 109.5 . . ?
C34' C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
C34' C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
C42' C37' C38' 117.91(10) . . ?
C42' C37' C34' 123.62(10) . . ?
C38' C37' C34' 118.43(9) . . ?
C37' C38' C39' 122.50(10) . . ?
C37' C38' H38' 118.7 . . ?
C39' C38' H38' 118.7 . . ?
C40' C39' C38' 118.03(10) . . ?
C40' C39' C43' 123.25(10) . . ?
C38' C39' C43' 118.71(9) . . ?
C41' C40' C39' 120.15(11) . . ?
C41' C40' H40' 119.9 . . ?
C39' C40' H40' 119.9 . . ?
C42' C41' C40' 120.93(10) . . ?
C42' C41' H41' 119.5 . . ?
C40' C41' H41' 119.5 . . ?
C41' C42' C37' 120.42(11) . . ?
C41' C42' H42' 119.8 . . ?
C37' C42' H42' 119.8 . . ?
N6' C43' C39' 109.38(8) . . ?
N6' C43' C45' 105.91(9) . . ?
C39' C43' C45' 110.13(9) . . ?
N6' C43' C44' 109.05(9) . . ?
C39' C43' C44' 112.98(10) . . ?
C45' C43' C44' 109.14(10) . . ?
C43' C44' H44D 109.5 . . ?
C43' C44' H44E 109.5 . . ?
H44D C44' H44E 109.5 . . ?
C43' C44' H44F 109.5 . . ?
H44D C44' H44F 109.5 . . ?
H44E C44' H44F 109.5 . . ?
C43' C45' H45D 109.5 . . ?
C43' C45' H45E 109.5 . . ?
H45D C45' H45E 109.5 . . ?
C43' C45' H45F 109.5 . . ?
H45D C45' H45F 109.5 . . ?
H45E C45' H45F 109.5 . . ?
C47' C46' C51' 119.59(9) . . ?
C47' C46' C52' 118.47(9) . . ?
C51' C46' C52' 121.91(9) . . ?
C46' C47' C48' 120.76(9) . . ?
C46' C47' H47' 119.6 . . ?
C48' C47' H47' 119.6 . . ?
C49' C48' C47' 119.27(9) . . ?
C49' C48' C53' 119.75(9) . . ?
C47' C48' C53' 120.96(9) . . ?
C48' C49' C50' 120.44(9) . . ?
C48' C49' H49' 119.8 . . ?
C50' C49' H49' 119.8 . . ?
C51' C50' C49' 119.88(9) . . ?
C51' C50' C54' 119.85(9) . . ?
C49' C50' C54' 120.21(9) . . ?
C50' C51' C46' 120.04(9) . . ?
C50' C51' H51' 120.0 . . ?
C46' C51' H51' 120.0 . . ?
N4' C52' C46' 123.06(9) . . ?
N4' C52' H52' 118.5 . . ?
C46' C52' H52' 118.5 . . ?
N5' C53' C48' 121.65(9) . . ?
N5' C53' H53' 119.2 . . ?
C48' C53' H53' 119.2 . . ?
N6' C54' C50' 121.00(10) . . ?
N6' C54' H54' 119.5 . . ?
C50' C54' H54' 119.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N7 C56 C55 179.19(18) . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N8 C58 C57 178.8(2) . . ?

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
C6 C1 C2 C3 0.09(16) . . . . ?
C7 C1 C2 C3 176.21(10) . . . . ?
C1 C2 C3 C4 -0.26(16) . . . . ?
C1 C2 C3 C8 -176.73(10) . . . . ?
C2 C3 C4 C5 -0.32(15) . . . . ?
C8 C3 C4 C5 176.22(10) . . . . ?
C3 C4 C5 C6 1.06(15) . . . . ?
C3 C4 C5 C9 -172.95(9) . . . . ?
C4 C5 C6 C1 -1.22(15) . . . . ?
C9 C5 C6 C1 172.78(9) . . . . ?
C2 C1 C6 C5 0.65(15) . . . . ?
C7 C1 C6 C5 -175.23(10) . . . . ?
C10 N1 C7 C1 179.24(9) . . . . ?
C2 C1 C7 N1 -175.88(10) . . . . ?
C6 C1 C7 N1 0.08(17) . . . . ?
C22 N2 C8 C3 179.13(10) . . . . ?
C4 C3 C8 N2 178.41(10) . . . . ?
C2 C3 C8 N2 -5.13(16) . . . . ?
C34 N3 C9 C5 173.91(9) . . . . ?
C6 C5 C9 N3 176.37(10) . . . . ?
C4 C5 C9 N3 -9.66(15) . . . . ?
C7 N1 C10 C11 -4.04(15) . . . . ?
C7 N1 C10 C13 116.56(11) . . . . ?
C7 N1 C10 C12 -124.71(12) . . . . ?
N1 C10 C13 C18 125.23(12) . . . . ?
C11 C10 C13 C18 -109.66(13) . . . . ?
C12 C10 C13 C18 11.67(17) . . . . ?
N1 C10 C13 C14 -54.59(14) . . . . ?
C11 C10 C13 C14 70.52(13) . . . . ?
C12 C10 C13 C14 -168.14(11) . . . . ?
C18 C13 C14 C15 -2.11(16) . . . . ?
C10 C13 C14 C15 177.72(10) . . . . ?
C13 C14 C15 C16 1.87(16) . . . . ?
C13 C14 C15 C19 -176.85(9) . . . . ?
C14 C15 C16 C17 -0.31(17) . . . . ?
C19 C15 C16 C17 178.35(11) . . . . ?
C15 C16 C17 C18 -0.9(2) . . . . ?
C16 C17 C18 C13 0.7(2) . . . . ?
C14 C13 C18 C17 0.80(19) . . . . ?
C10 C13 C18 C17 -179.02(12) . . . . ?
C52 N4 C19 C21 126.08(10) . . . . ?
C52 N4 C19 C15 -114.86(10) . . . . ?
C52 N4 C19 C20 6.40(13) . . . . ?
C14 C15 C19 N4 51.43(12) . . . . ?
C16 C15 C19 N4 -127.22(11) . . . . ?
C14 C15 C19 C21 164.88(9) . . . . ?
C16 C15 C19 C21 -13.77(14) . . . . ?
C14 C15 C19 C20 -73.33(12) . . . . ?
C16 C15 C19 C20 108.01(12) . . . . ?
C8 N2 C22 C24 -129.07(11) . . . . ?
C8 N2 C22 C25 111.64(11) . . . . ?
C8 N2 C22 C23 -8.45(16) . . . . ?
N2 C22 C25 C30 -50.21(13) . . . . ?
C24 C22 C25 C30 -164.00(10) . . . . ?
C23 C22 C25 C30 74.20(13) . . . . ?
N2 C22 C25 C26 130.51(11) . . . . ?
C24 C22 C25 C26 16.72(15) . . . . ?
C23 C22 C25 C26 -105.08(12) . . . . ?
C30 C25 C26 C27 0.74(17) . . . . ?
C22 C25 C26 C27 -179.97(11) . . . . ?
C25 C26 C27 C28 0.34(19) . . . . ?
C26 C27 C28 C29 -0.79(19) . . . . ?
C27 C28 C29 C30 0.14(18) . . . . ?
C27 C28 C29 C31 -179.96(11) . . . . ?
C28 C29 C30 C25 0.98(17) . . . . ?
C31 C29 C30 C25 -178.92(10) . . . . ?
C26 C25 C30 C29 -1.42(17) . . . . ?
C22 C25 C30 C29 179.27(10) . . . . ?
C53 N5 C31 C32 124.61(12) . . . . ?
C53 N5 C31 C29 -115.72(11) . . . . ?
C53 N5 C31 C33 5.32(15) . . . . ?
C30 C29 C31 N5 54.48(13) . . . . ?
C28 C29 C31 N5 -125.42(11) . . . . ?
C30 C29 C31 C32 168.72(10) . . . . ?
C28 C29 C31 C32 -11.18(16) . . . . ?
C30 C29 C31 C33 -70.33(13) . . . . ?
C28 C29 C31 C33 109.77(12) . . . . ?
C9 N3 C34 C36 -8.78(14) . . . . ?
C9 N3 C34 C37 113.11(11) . . . . ?
C9 N3 C34 C35 -128.73(10) . . . . ?
N3 C34 C37 C42 148.72(11) . . . . ?
C36 C34 C37 C42 -85.44(13) . . . . ?
C35 C34 C37 C42 35.42(14) . . . . ?
N3 C34 C37 C38 -34.18(13) . . . . ?
C36 C34 C37 C38 91.66(11) . . . . ?
C35 C34 C37 C38 -147.48(10) . . . . ?
C42 C37 C38 C39 -2.47(16) . . . . ?
C34 C37 C38 C39 -179.66(9) . . . . ?
C37 C38 C39 C40 1.96(16) . . . . ?
C37 C38 C39 C43 179.18(9) . . . . ?
C38 C39 C40 C41 -0.28(19) . . . . ?
C43 C39 C40 C41 -177.42(12) . . . . ?
C39 C40 C41 C42 -0.8(2) . . . . ?
C40 C41 C42 C37 0.3(2) . . . . ?
C38 C37 C42 C41 1.31(19) . . . . ?
C34 C37 C42 C41 178.47(12) . . . . ?
C54 N6 C43 C39 -112.15(10) . . . . ?
C54 N6 C43 C44 128.86(10) . . . . ?
C54 N6 C43 C45 8.73(14) . . . . ?
C40 C39 C43 N6 -146.20(11) . . . . ?
C38 C39 C43 N6 36.69(12) . . . . ?
C40 C39 C43 C44 -32.60(14) . . . . ?
C38 C39 C43 C44 150.29(10) . . . . ?
C40 C39 C43 C45 88.65(13) . . . . ?
C38 C39 C43 C45 -88.46(11) . . . . ?
C51 C46 C47 C48 0.48(15) . . . . ?
C52 C46 C47 C48 -176.29(9) . . . . ?
C46 C47 C48 C49 -0.21(15) . . . . ?
C46 C47 C48 C53 176.16(10) . . . . ?
C47 C48 C49 C50 0.07(15) . . . . ?
C53 C48 C49 C50 -176.43(9) . . . . ?
C48 C49 C50 C51 -0.21(15) . . . . ?
C48 C49 C50 C54 175.87(9) . . . . ?
C49 C50 C51 C46 0.49(15) . . . . ?
C54 C50 C51 C46 -175.61(9) . . . . ?
C47 C46 C51 C50 -0.63(15) . . . . ?
C52 C46 C51 C50 176.07(9) . . . . ?
C19 N4 C52 C46 -176.81(9) . . . . ?
C47 C46 C52 N4 -179.74(10) . . . . ?
C51 C46 C52 N4 3.57(15) . . . . ?
C31 N5 C53 C48 -176.84(9) . . . . ?
C49 C48 C53 N5 171.81(10) . . . . ?
C47 C48 C53 N5 -4.60(16) . . . . ?
C43 N6 C54 C50 -177.63(9) . . . . ?
C51 C50 C54 N6 176.27(10) . . . . ?
C49 C50 C54 N6 0.22(15) . . . . ?
C6' C1' C2' C3' -0.32(14) . . . . ?
C7' C1' C2' C3' 177.91(9) . . . . ?
C1' C2' C3' C4' 0.54(14) . . . . ?
C1' C2' C3' C8' -179.14(9) . . . . ?
C2' C3' C4' C5' -1.14(14) . . . . ?
C8' C3' C4' C5' 178.54(9) . . . . ?
C3' C4' C5' C6' 1.52(15) . . . . ?
C3' C4' C5' C9' -177.89(9) . . . . ?
C4' C5' C6' C1' -1.29(14) . . . . ?
C9' C5' C6' C1' 178.13(9) . . . . ?
C2' C1' C6' C5' 0.69(14) . . . . ?
C7' C1' C6' C5' -177.46(9) . . . . ?
C10' N1' C7' C1' 176.28(9) . . . . ?
C2' C1' C7' N1' -168.17(10) . . . . ?
C6' C1' C7' N1' 10.00(16) . . . . ?
C22' N2' C8' C3' -179.70(9) . . . . ?
C4' C3' C8' N2' -166.47(10) . . . . ?
C2' C3' C8' N2' 13.21(15) . . . . ?
C34' N3' C9' C5' 179.93(9) . . . . ?
C6' C5' C9' N3' -167.16(10) . . . . ?
C4' C5' C9' N3' 12.25(15) . . . . ?
C7' N1' C10' C12' 163.26(9) . . . . ?
C7' N1' C10' C11' -80.62(11) . . . . ?
C7' N1' C10' C13' 43.45(12) . . . . ?
N1' C10' C13' C14' -118.39(10) . . . . ?
C12' C10' C13' C14' 123.61(10) . . . . ?
C11' C10' C13' C14' 2.07(13) . . . . ?
N1' C10' C13' C18' 58.58(12) . . . . ?
C12' C10' C13' C18' -59.41(11) . . . . ?
C11' C10' C13' C18' 179.04(9) . . . . ?
C18' C13' C14' C15' 0.11(15) . . . . ?
C10' C13' C14' C15' 177.09(9) . . . . ?
C13' C14' C15' C16' -0.97(16) . . . . ?
C14' C15' C16' C17' 0.63(16) . . . . ?
C15' C16' C17' C18' 0.54(15) . . . . ?
C15' C16' C17' C19' -177.27(9) . . . . ?
C14' C13' C18' C17' 1.10(15) . . . . ?
C10' C13' C18' C17' -176.04(9) . . . . ?
C16' C17' C18' C13' -1.43(15) . . . . ?
C19' C17' C18' C13' 176.48(9) . . . . ?
C52' N4' C19' C21' 61.54(11) . . . . ?
C52' N4' C19' C17' -61.91(11) . . . . ?
C52' N4' C19' C20' 179.66(9) . . . . ?
C16' C17' C19' N4' 131.74(9) . . . . ?
C18' C17' C19' N4' -46.06(11) . . . . ?
C16' C17' C19' C21' 10.50(13) . . . . ?
C18' C17' C19' C21' -167.30(9) . . . . ?
C16' C17' C19' C20' -111.80(11) . . . . ?
C18' C17' C19' C20' 70.39(11) . . . . ?
C8' N2' C22' C24' 160.14(9) . . . . ?
C8' N2' C22' C25' 40.58(12) . . . . ?
C8' N2' C22' C23' -83.09(11) . . . . ?
N2' C22' C25' C26' -116.41(10) . . . . ?
C24' C22' C25' C26' 126.05(10) . . . . ?
C23' C22' C25' C26' 3.81(14) . . . . ?
N2' C22' C25' C30' 59.73(11) . . . . ?
C24' C22' C25' C30' -57.80(12) . . . . ?
C23' C22' C25' C30' 179.96(9) . . . . ?
C30' C25' C26' C27' 0.77(14) . . . . ?
C22' C25' C26' C27' 176.93(9) . . . . ?
C25' C26' C27' C28' -1.39(15) . . . . ?
C26' C27' C28' C29' 0.44(15) . . . . ?
C27' C28' C29' C30' 1.08(14) . . . . ?
C27' C28' C29' C31' -176.79(9) . . . . ?
C28' C29' C30' C25' -1.71(14) . . . . ?
C31' C29' C30' C25' 176.24(9) . . . . ?
C26' C25' C30' C29' 0.79(14) . . . . ?
C22' C25' C30' C29' -175.55(9) . . . . ?
C53' N5' C31' C32' 176.39(9) . . . . ?
C53' N5' C31' C29' -64.36(11) . . . . ?
C53' N5' C31' C33' 59.06(12) . . . . ?
C28' C29' C31' N5' 129.12(10) . . . . ?
C30' C29' C31' N5' -48.74(11) . . . . ?
C28' C29' C31' C32' -114.65(11) . . . . ?
C30' C29' C31' C32' 67.49(12) . . . . ?
C28' C29' C31' C33' 7.96(13) . . . . ?
C30' C29' C31' C33' -169.90(9) . . . . ?
C9' N3' C34' C37' 37.62(12) . . . . ?
C9' N3' C34' C35' -87.19(12) . . . . ?
C9' N3' C34' C36' 156.61(10) . . . . ?
N3' C34' C37' C42' -122.27(10) . . . . ?
C35' C34' C37' C42' -1.68(14) . . . . ?
C36' C34' C37' C42' 120.38(11) . . . . ?
N3' C34' C37' C38' 55.67(12) . . . . ?
C35' C34' C37' C38' 176.27(9) . . . . ?
C36' C34' C37' C38' -61.68(12) . . . . ?
C42' C37' C38' C39' 1.99(15) . . . . ?
C34' C37' C38' C39' -176.07(9) . . . . ?
C37' C38' C39' C40' -1.63(15) . . . . ?
C37' C38' C39' C43' 177.88(9) . . . . ?
C38' C39' C40' C41' -0.19(15) . . . . ?
C43' C39' C40' C41' -179.67(10) . . . . ?
C39' C40' C41' C42' 1.59(16) . . . . ?
C40' C41' C42' C37' -1.22(16) . . . . ?
C38' C37' C42' C41' -0.55(15) . . . . ?
C34' C37' C42' C41' 177.41(9) . . . . ?
C54' N6' C43' C39' -65.42(12) . . . . ?
C54' N6' C43' C45' 175.91(10) . . . . ?
C54' N6' C43' C44' 58.58(13) . . . . ?
C40' C39' C43' N6' 134.12(10) . . . . ?
C38' C39' C43' N6' -45.35(12) . . . . ?
C40' C39' C43' C45' -109.87(11) . . . . ?
C38' C39' C43' C45' 70.65(12) . . . . ?
C40' C39' C43' C44' 12.46(14) . . . . ?
C38' C39' C43' C44' -167.02(9) . . . . ?
C51' C46' C47' C48' 1.58(15) . . . . ?
C52' C46' C47' C48' -176.35(9) . . . . ?
C46' C47' C48' C49' -0.79(15) . . . . ?
C46' C47' C48' C53' 177.56(9) . . . . ?
C47' C48' C49' C50' 0.33(15) . . . . ?
C53' C48' C49' C50' -178.04(10) . . . . ?
C48' C49' C50' C51' -0.68(16) . . . . ?
C48' C49' C50' C54' 176.63(10) . . . . ?
C49' C50' C51' C46' 1.46(15) . . . . ?
C54' C50' C51' C46' -175.85(9) . . . . ?
C47' C46' C51' C50' -1.91(15) . . . . ?
C52' C46' C51' C50' 175.94(9) . . . . ?
C19' N4' C52' C46' 179.36(9) . . . . ?
C47' C46' C52' N4' 160.95(10) . . . . ?
C51' C46' C52' N4' -16.93(16) . . . . ?
C31' N5' C53' C48' -179.08(9) . . . . ?
C49' C48' C53' N5' 167.41(10) . . . . ?
C47' C48' C53' N5' -10.93(16) . . . . ?
C43' N6' C54' C50' -178.00(9) . . . . ?
C51' C50' C54' N6' 162.74(11) . . . . ?
C49' C50' C54' N6' -14.56(16) . . . . ?

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 0.000 0.000 0.000 181 46 ' '
2 0.331 0.515 0.896 13 0 ' '
3 0.369 0.749 1.007 21 1 ' '
4 0.631 0.251 0.993 21 1 ' '
5 0.669 0.485 0.104 13 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contained two more molecules of acetonitrile which
have been treated as a diffuse contribution to the overall
scattering without specific atom positions by SQUEESE/PLATON
;


_refine_diff_density_max         0.400
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.040


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
