# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 1858919'
loop_
_audit_author_name
_audit_author_address
'Tao Tao '
;Nanjing University of Information Science & Technology
China
;
_audit_update_record             
;
2018-07-28 deposited with the CCDC.	2019-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H46 N4'
_chemical_formula_sum            'C52 H46 N4'
_chemical_formula_weight         726.93

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                   9.4321(18)
_cell_length_b                   11.805(2)
_cell_length_c                   12.282(2)
_cell_angle_alpha                94.069(4)
_cell_angle_beta                 90.556(4)
_cell_angle_gamma                101.720(3)
_cell_volume                     1335.2(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2083
_cell_measurement_theta_min      2.335
_cell_measurement_theta_max      24.788

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    0.904
_exptl_crystal_F_000             386
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.053
_shelx_estimated_absorpt_T_min   0.995
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.995
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6461
_diffrn_reflns_av_unetI/netI     0.0929
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.663
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 0.919
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_Laue_measured_fraction_full 0.919
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 0.919
_reflns_number_total             4445
_reflns_number_gt                3010
_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)+(0.2000P)²+1.2000P] 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         4445
_refine_ls_number_parameters     254
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1464
_refine_ls_R_factor_gt           0.1246
_refine_ls_wR_factor_ref         0.3470
_refine_ls_wR_factor_gt          0.3233
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.0279(3) 0.4473(3) 0.9959(3) 0.0389(8) Uani 1 1 d . . . . .
C2 C 0.1216(4) 0.3053(3) 1.0377(3) 0.0503(9) Uani 1 1 d . U . . .
H2 H 0.1638 0.2571 1.0787 0.060 Uiso 1 1 calc R U . . .
C3 C 0.0903(3) 0.2837(3) 0.9261(3) 0.0400(8) Uani 1 1 d . . . . .
C4 C 0.1056(4) 0.1854(3) 0.8517(3) 0.0419(8) Uani 1 1 d . . . . .
C5 C 0.2269(3) 0.1413(3) 0.8532(3) 0.0408(8) Uani 1 1 d . . . . .
C6 C 0.3644(4) 0.1987(3) 0.9103(3) 0.0454(9) Uani 1 1 d . . . . .
C7 C 0.4352(4) 0.3105(4) 0.8914(4) 0.0633(11) Uani 1 1 d . . . . .
H7 H 0.3947 0.3527 0.8428 0.076 Uiso 1 1 calc R U . . .
C8 C 0.5669(5) 0.3598(4) 0.9450(5) 0.0758(14) Uani 1 1 d . . . . .
H8 H 0.6137 0.4346 0.9315 0.091 Uiso 1 1 calc R U . . .
C9 C 0.6271(5) 0.3001(5) 1.0166(5) 0.0825(16) Uani 1 1 d . . . . .
H9 H 0.7146 0.3342 1.0521 0.099 Uiso 1 1 calc R U . . .
C10 C 0.5604(5) 0.1909(5) 1.0367(4) 0.0742(14) Uani 1 1 d . . . . .
H10 H 0.6018 0.1504 1.0863 0.089 Uiso 1 1 calc R U . . .
C11 C 0.4304(4) 0.1397(4) 0.9834(3) 0.0552(10) Uani 1 1 d . . . . .
H11 H 0.3865 0.0642 0.9968 0.066 Uiso 1 1 calc R U . . .
C12 C 0.2298(3) 0.0259(3) 0.7949(3) 0.0419(8) Uani 1 1 d . . . . .
C13 C 0.3320(4) 0.0124(3) 0.7156(3) 0.0527(10) Uani 1 1 d . U . . .
H13 H 0.4014 0.0766 0.6994 0.063 Uiso 1 1 calc R U . . .
C14 C 0.3322(5) -0.0929(4) 0.6615(4) 0.0655(12) Uani 1 1 d . U . . .
H14 H 0.3992 -0.0987 0.6074 0.079 Uiso 1 1 calc R U . . .
C15 C 0.2353(5) -0.1894(4) 0.6859(4) 0.0668(12) Uani 1 1 d . . . . .
H15 H 0.2377 -0.2610 0.6500 0.080 Uiso 1 1 calc R U . . .
C16 C 0.1338(5) -0.1805(4) 0.7641(4) 0.0605(11) Uani 1 1 d . . . . .
H16 H 0.0664 -0.2461 0.7800 0.073 Uiso 1 1 calc R U . . .
C17 C 0.1315(4) -0.0738(3) 0.8196(3) 0.0511(9) Uani 1 1 d . . . . .
H17 H 0.0640 -0.0689 0.8735 0.061 Uiso 1 1 calc R U . . .
C18 C -0.0230(4) 0.1307(3) 0.7817(3) 0.0452(9) Uani 1 1 d . . . . .
C19 C -0.0097(4) 0.1102(4) 0.6689(3) 0.0568(10) Uani 1 1 d . . . . .
H19 H 0.0805 0.1296 0.6376 0.068 Uiso 1 1 calc R U . . .
C20 C -0.1303(5) 0.0610(5) 0.6037(4) 0.0775(14) Uani 1 1 d . . . . .
H20 H -0.1216 0.0502 0.5285 0.093 Uiso 1 1 calc R U . . .
C21 C -0.2618(5) 0.0284(6) 0.6500(5) 0.0933(18) Uani 1 1 d . . . . .
H21 H -0.3412 -0.0094 0.6067 0.112 Uiso 1 1 calc R U . . .
C22 C -0.2785(5) 0.0515(6) 0.7619(5) 0.0908(18) Uani 1 1 d . . . . .
H22 H -0.3696 0.0336 0.7922 0.109 Uiso 1 1 calc R U . . .
C23 C -0.1584(4) 0.1010(4) 0.8275(4) 0.0614(11) Uani 1 1 d . . . . .
H23 H -0.1684 0.1145 0.9023 0.074 Uiso 1 1 calc R U . . .
C24 C -0.0107(5) 0.4015(4) 0.7916(3) 0.0589(11) Uani 1 1 d . . . . .
H24A H -0.0762 0.4552 0.7960 0.071 Uiso 1 1 calc R U . . .
H24B H -0.0606 0.3301 0.7523 0.071 Uiso 1 1 calc R U . . .
C25 C 0.1247(8) 0.4538(6) 0.7298(5) 0.102(2) Uani 1 1 d . . . . .
H25A H 0.1719 0.5269 0.7675 0.123 Uiso 1 1 calc R U . . .
H25B H 0.1922 0.4017 0.7288 0.123 Uiso 1 1 calc R U . . .
C26 C 0.0874(12) 0.4735(9) 0.6162(6) 0.142(3) Uani 1 1 d . U . . .
H26A H 0.0504 0.4003 0.5764 0.214 Uiso 1 1 calc R U . . .
H26B H 0.1724 0.5127 0.5817 0.214 Uiso 1 1 calc R U . . .
H26C H 0.0151 0.5202 0.6169 0.214 Uiso 1 1 calc R U . . .
N1 N 0.0846(4) 0.4029(3) 1.0797(2) 0.0520(8) Uani 1 1 d . U . . .
N2 N 0.0293(3) 0.3776(2) 0.9017(2) 0.0406(7) 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 N1 1.341(5) . ?
C1 N2 1.374(4) . ?
C1 C1 1.443(6) 2_567 ?
C2 N1 1.342(5) . ?
C2 C3 1.394(5) . ?
C2 H2 0.9300 . ?
C3 N2 1.397(4) . ?
C3 C4 1.456(5) . ?
C4 C5 1.351(5) . ?
C4 C18 1.487(5) . ?
C5 C6 1.480(5) . ?
C5 C12 1.498(5) . ?
C6 C7 1.389(6) . ?
C6 C11 1.390(6) . ?
C7 C8 1.397(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.354(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.355(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.388(6) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C17 1.396(5) . ?
C12 C13 1.401(5) . ?
C13 C14 1.368(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.362(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.376(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.394(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.389(5) . ?
C18 C19 1.400(5) . ?
C19 C20 1.386(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.364(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.399(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.386(6) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 N2 1.462(5) . ?
C24 C25 1.535(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.481(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 110.3(3) . . ?
N1 C1 C1 124.8(4) . 2_567 ?
N2 C1 C1 124.9(4) . 2_567 ?
N1 C2 C3 112.9(3) . . ?
N1 C2 H2 123.5 . . ?
C3 C2 H2 123.5 . . ?
C2 C3 N2 102.7(3) . . ?
C2 C3 C4 130.3(3) . . ?
N2 C3 C4 126.9(3) . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 C18 122.0(3) . . ?
C3 C4 C18 116.6(3) . . ?
C4 C5 C6 124.7(3) . . ?
C4 C5 C12 120.6(3) . . ?
C6 C5 C12 114.6(3) . . ?
C7 C6 C11 117.3(3) . . ?
C7 C6 C5 122.4(3) . . ?
C11 C6 C5 120.3(3) . . ?
C6 C7 C8 120.3(4) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 120.8(5) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 120.2(4) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C11 120.0(5) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C6 121.4(4) . . ?
C10 C11 H11 119.3 . . ?
C6 C11 H11 119.3 . . ?
C17 C12 C13 117.1(3) . . ?
C17 C12 C5 120.9(3) . . ?
C13 C12 C5 122.0(3) . . ?
C14 C13 C12 121.6(4) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C15 C14 C13 120.7(4) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 119.7(4) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 120.3(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 120.5(4) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
C23 C18 C19 119.3(4) . . ?
C23 C18 C4 120.2(3) . . ?
C19 C18 C4 120.6(3) . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 119.9(5) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.6(4) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 119.6(5) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C18 120.1(4) . . ?
C22 C23 H23 119.9 . . ?
C18 C23 H23 119.9 . . ?
N2 C24 C25 110.4(4) . . ?
N2 C24 H24A 109.6 . . ?
C25 C24 H24A 109.6 . . ?
N2 C24 H24B 109.6 . . ?
C25 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C26 C25 C24 111.3(6) . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
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 . . ?
C1 N1 C2 105.7(3) . . ?
C1 N2 C3 108.4(3) . . ?
C1 N2 C24 126.8(3) . . ?
C3 N2 C24 124.5(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 -0.1(4) . . . . ?
N1 C2 C3 C4 -176.2(3) . . . . ?
C2 C3 C4 C5 -45.2(6) . . . . ?
N2 C3 C4 C5 139.6(4) . . . . ?
C2 C3 C4 C18 129.7(4) . . . . ?
N2 C3 C4 C18 -45.5(5) . . . . ?
C3 C4 C5 C6 -13.2(6) . . . . ?
C18 C4 C5 C6 172.3(3) . . . . ?
C3 C4 C5 C12 166.5(3) . . . . ?
C18 C4 C5 C12 -8.0(5) . . . . ?
C4 C5 C6 C7 -55.1(5) . . . . ?
C12 C5 C6 C7 125.2(4) . . . . ?
C4 C5 C6 C11 127.1(4) . . . . ?
C12 C5 C6 C11 -52.6(5) . . . . ?
C11 C6 C7 C8 -0.3(6) . . . . ?
C5 C6 C7 C8 -178.2(4) . . . . ?
C6 C7 C8 C9 -0.4(7) . . . . ?
C7 C8 C9 C10 0.3(8) . . . . ?
C8 C9 C10 C11 0.4(8) . . . . ?
C9 C10 C11 C6 -1.2(7) . . . . ?
C7 C6 C11 C10 1.1(6) . . . . ?
C5 C6 C11 C10 179.0(4) . . . . ?
C4 C5 C12 C17 -57.5(5) . . . . ?
C6 C5 C12 C17 122.2(4) . . . . ?
C4 C5 C12 C13 124.0(4) . . . . ?
C6 C5 C12 C13 -56.3(4) . . . . ?
C17 C12 C13 C14 2.6(6) . . . . ?
C5 C12 C13 C14 -178.9(4) . . . . ?
C12 C13 C14 C15 -2.3(7) . . . . ?
C13 C14 C15 C16 1.6(7) . . . . ?
C14 C15 C16 C17 -1.2(7) . . . . ?
C15 C16 C17 C12 1.5(6) . . . . ?
C13 C12 C17 C16 -2.2(6) . . . . ?
C5 C12 C17 C16 179.3(3) . . . . ?
C5 C4 C18 C23 125.9(4) . . . . ?
C3 C4 C18 C23 -48.9(5) . . . . ?
C5 C4 C18 C19 -55.2(5) . . . . ?
C3 C4 C18 C19 130.0(4) . . . . ?
C23 C18 C19 C20 0.1(6) . . . . ?
C4 C18 C19 C20 -178.8(4) . . . . ?
C18 C19 C20 C21 -2.4(7) . . . . ?
C19 C20 C21 C22 4.5(9) . . . . ?
C20 C21 C22 C23 -4.2(10) . . . . ?
C21 C22 C23 C18 1.8(9) . . . . ?
C19 C18 C23 C22 0.2(7) . . . . ?
C4 C18 C23 C22 179.1(4) . . . . ?
N2 C24 C25 C26 177.3(6) . . . . ?
N2 C1 N1 C2 0.1(4) . . . . ?
C1 C1 N1 C2 179.5(4) 2_567 . . . ?
C3 C2 N1 C1 0.0(4) . . . . ?
N1 C1 N2 C3 -0.1(4) . . . . ?
C1 C1 N2 C3 -179.6(4) 2_567 . . . ?
N1 C1 N2 C24 -174.1(3) . . . . ?
C1 C1 N2 C24 6.5(6) 2_567 . . . ?
C2 C3 N2 C1 0.1(4) . . . . ?
C4 C3 N2 C1 176.4(3) . . . . ?
C2 C3 N2 C24 174.2(3) . . . . ?
C4 C3 N2 C24 -9.5(5) . . . . ?
C25 C24 N2 C1 96.6(5) . . . . ?
C25 C24 N2 C3 -76.4(5) . . . . ?

_refine_diff_density_max         0.410
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.094

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 0.500 0.500 0.500 407 105 ' '
_platon_squeeze_details          
;
?
;


_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_Re1
_database_code_depnum_ccdc_archive 'CCDC 1858920'
loop_
_audit_author_name
_audit_author_address
'Tao Tao '
;Nanjing University of Information Science & Technology
China
;
_audit_update_record             
;
2018-07-28 deposited with the CCDC.	2019-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H48 Cl7 N4 O3 Re'
_chemical_formula_sum            'C57 H48 Cl7 N4 O3 Re'
_chemical_formula_weight         1271.35

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 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+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.9354(12)
_cell_length_b                   10.9203(6)
_cell_length_c                   20.9330(12)
_cell_angle_alpha                90
_cell_angle_beta                 101.7170(10)
_cell_angle_gamma                90
_cell_volume                     5581.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9958
_cell_measurement_theta_min      2.321
_cell_measurement_theta_max      27.572

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_F_000             2544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.559
_shelx_estimated_absorpt_T_min   0.784
_shelx_estimated_absorpt_T_max   0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_process_details   ?


_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19232
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.345
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             4880
_reflns_number_gt                4372
_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)+(0.0349P)²+22.4306P] 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         4880
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0823
_refine_ls_wR_factor_gt          0.0803
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_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
Re1 Re 0.0000 0.50467(2) 0.2500 0.02702(9) Uani 1 2 d S T P . .
C1 C 0.02434(12) 0.2344(3) 0.23580(15) 0.0209(7) Uani 1 1 d . . . . .
C2 C 0.08803(14) 0.3311(3) 0.19854(17) 0.0265(7) Uani 1 1 d . . . . .
H2 H 0.1092 0.3941 0.1869 0.032 Uiso 1 1 calc R U . . .
C3 C 0.09569(13) 0.2104(3) 0.18885(16) 0.0261(7) Uani 1 1 d . . . . .
C4 C 0.14018(13) 0.1557(3) 0.16067(18) 0.0290(8) Uani 1 1 d . . . . .
C5 C 0.14575(14) 0.2149(3) 0.09789(18) 0.0305(8) Uani 1 1 d . . . . .
C6 C 0.10056(17) 0.2305(5) 0.0483(2) 0.0471(11) Uani 1 1 d . . . . .
H6 H 0.0667 0.2010 0.0535 0.057 Uiso 1 1 calc R U . . .
C7 C 0.1046(2) 0.2884(5) -0.0085(2) 0.0598(13) Uani 1 1 d . . . . .
H7 H 0.0736 0.2973 -0.0415 0.072 Uiso 1 1 calc R U . . .
C8 C 0.1539(2) 0.3335(4) -0.0172(2) 0.0533(12) Uani 1 1 d . . . . .
H8 H 0.1568 0.3713 -0.0562 0.064 Uiso 1 1 calc R U . . .
C9 C 0.19860(19) 0.3222(4) 0.0320(3) 0.0514(12) Uani 1 1 d . . . . .
H9 H 0.2320 0.3548 0.0269 0.062 Uiso 1 1 calc R U . . .
C10 C 0.19507(16) 0.2629(4) 0.0893(2) 0.0411(10) Uani 1 1 d . . . . .
H10 H 0.2261 0.2553 0.1223 0.049 Uiso 1 1 calc R U . . .
C11 C 0.17484(14) 0.0703(3) 0.19258(18) 0.0308(8) Uani 1 1 d . . . . .
C12 C 0.21774(16) 0.0125(3) 0.1620(2) 0.0321(8) Uani 1 1 d . . . . .
C13 C 0.20523(17) -0.0409(4) 0.1008(2) 0.0423(10) Uani 1 1 d . . . . .
H13 H 0.1690 -0.0436 0.0784 0.051 Uiso 1 1 calc R U . . .
C14 C 0.24597(19) -0.0905(4) 0.0727(2) 0.0503(11) Uani 1 1 d . . . . .
H14 H 0.2370 -0.1265 0.0316 0.060 Uiso 1 1 calc R U . . .
C15 C 0.29952(18) -0.0866(4) 0.1050(2) 0.0487(11) Uani 1 1 d . . . . .
H15 H 0.3269 -0.1184 0.0856 0.058 Uiso 1 1 calc R U . . .
C16 C 0.31279(17) -0.0361(5) 0.1660(3) 0.0497(12) Uani 1 1 d . . . . .
H16 H 0.3492 -0.0345 0.1880 0.060 Uiso 1 1 calc R U . . .
C17 C 0.27208(17) 0.0130(4) 0.1955(2) 0.0409(10) Uani 1 1 d . . . . .
H17 H 0.2812 0.0459 0.2372 0.049 Uiso 1 1 calc R U . . .
C18 C 0.17298(14) 0.0304(4) 0.25998(19) 0.0314(8) Uani 1 1 d . . . . .
C19 C 0.17456(17) 0.1145(4) 0.3103(2) 0.0433(10) Uani 1 1 d . . . . .
H19 H 0.1774 0.1977 0.3020 0.052 Uiso 1 1 calc R U . . .
C20 C 0.17193(19) 0.0757(5) 0.3727(2) 0.0501(11) Uani 1 1 d . . . . .
H20 H 0.1733 0.1330 0.4058 0.060 Uiso 1 1 calc R U . . .
C21 C 0.16725(18) -0.0461(5) 0.3858(2) 0.0501(11) Uani 1 1 d . . . . .
H21 H 0.1647 -0.0711 0.4276 0.060 Uiso 1 1 calc R U . . .
C22 C 0.16637(17) -0.1323(4) 0.3370(2) 0.0472(11) Uani 1 1 d . . . . .
H22 H 0.1634 -0.2152 0.3459 0.057 Uiso 1 1 calc R U . . .
C23 C 0.17003(15) -0.0941(4) 0.2742(2) 0.0398(9) Uani 1 1 d . . . . .
H23 H 0.1705 -0.1520 0.2417 0.048 Uiso 1 1 calc R U . . .
C24 C 0.04755(18) 0.6311(4) 0.2304(3) 0.0499(11) Uani 1 1 d . . . . .
C26 C 0.04031(16) 0.0195(4) 0.1961(3) 0.0433(11) Uani 1 1 d . . . . .
H26A H 0.0364 -0.0238 0.2343 0.052 Uiso 1 1 d R U . A .
H26B H 0.0687 -0.0098 0.1759 0.052 Uiso 1 1 d R U . . .
C29 C 0.1053(2) 0.6190(6) 0.0343(3) 0.0750(17) Uani 1 1 d . . . . .
H29 H 0.1060 0.5617 0.0013 0.090 Uiso 1 1 d R U . . .
Cl2 Cl 0.05061(7) 0.56894(18) 0.06693(8) 0.0861(5) Uani 1 1 d . . . . .
Cl3 Cl 0.09394(10) 0.7609(2) -0.00276(10) 0.1129(7) Uani 1 1 d . . . . .
Cl4 Cl 0.16558(7) 0.62070(19) 0.09170(12) 0.1109(7) Uani 1 1 d . . . . .
N1 N 0.04442(11) 0.3463(3) 0.22813(13) 0.0231(6) Uani 1 1 d . . . . .
N2 N 0.05449(11) 0.1486(3) 0.21138(14) 0.0244(6) Uani 1 1 d . . . . .
O1 O 0.07591(16) 0.7081(3) 0.2195(2) 0.0800(13) Uani 1 1 d . . . . .
C27 C -0.0098(5) 0.0254(11) 0.1360(7) 0.042(3) Uani 0.548(9) 1 d . . P A 1
H27A H -0.0412 0.0627 0.1491 0.050 Uiso 0.548(9) 1 calc R U P A 1
H27B H -0.0003 0.0740 0.1012 0.050 Uiso 0.548(9) 1 calc R U P A 1
C28 C -0.0232(4) -0.1048(9) 0.1129(6) 0.067(2) Uani 0.548(9) 1 d . . P A 1
H28A H 0.0085 -0.1417 0.1015 0.101 Uiso 0.548(9) 1 calc R U P A 1
H28B H -0.0527 -0.1039 0.0754 0.101 Uiso 0.548(9) 1 calc R U P A 1
H28C H -0.0339 -0.1513 0.1472 0.101 Uiso 0.548(9) 1 calc R U P A 1
Cl1 Cl 0.04933(12) 0.4707(3) 0.36458(18) 0.0408(6) Uani 0.5 1 d . . P B 1
C27' C -0.0154(6) -0.0163(12) 0.1578(8) 0.041(3) Uani 0.452(9) 1 d . . P A 2
H27C H -0.0215 -0.1035 0.1616 0.049 Uiso 0.452(9) 1 calc R U P A 2
H27D H -0.0440 0.0278 0.1733 0.049 Uiso 0.452(9) 1 calc R U P A 2
C28' C -0.0146(5) 0.0174(12) 0.0894(8) 0.067(2) Uani 0.452(9) 1 d . . P A 2
H28D H -0.0122 0.1048 0.0859 0.101 Uiso 0.452(9) 1 calc R U P A 2
H28E H -0.0476 -0.0110 0.0613 0.101 Uiso 0.452(9) 1 calc R U P A 2
H28F H 0.0165 -0.0198 0.0767 0.101 Uiso 0.452(9) 1 calc R U P A 2
C25 C 0.0396(4) 0.5138(10) 0.3354(7) 0.041(3) Uani 0.5 1 d . . P B 2
O2 O 0.0633(4) 0.5161(9) 0.3880(5) 0.065(3) Uani 0.5 1 d . . P B 2


_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
Re1 C25 1.861(15) 2 ?
Re1 C25 1.861(15) . ?
Re1 C24 1.918(4) 2 ?
Re1 C24 1.918(4) . ?
Re1 N1 2.153(3) . ?
Re1 N1 2.153(3) 2 ?
Re1 Cl1 2.491(4) 2 ?
Re1 Cl1 2.491(4) . ?
C1 N1 1.342(4) . ?
C1 N2 1.364(4) . ?
C1 C1 1.456(6) 2 ?
C2 C3 1.353(5) . ?
C2 N1 1.366(4) . ?
C2 H2 0.9300 . ?
C3 N2 1.389(4) . ?
C3 C4 1.484(5) . ?
C4 C11 1.352(5) . ?
C4 C5 1.496(5) . ?
C5 C6 1.379(5) . ?
C5 C10 1.382(5) . ?
C6 C7 1.369(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.371(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.361(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.382(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C18 1.486(5) . ?
C11 C12 1.494(5) . ?
C12 C13 1.384(6) . ?
C12 C17 1.393(6) . ?
C13 C14 1.384(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.370(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.367(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.398(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.392(6) . ?
C18 C23 1.397(6) . ?
C19 C20 1.386(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.369(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.387(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.400(6) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 O1 1.150(5) . ?
C26 N2 1.473(5) . ?
C26 C27' 1.508(16) . ?
C26 C27 1.584(13) . ?
C26 H26A 0.9510 . ?
C26 H26B 0.9500 . ?
C29 Cl4 1.723(7) . ?
C29 Cl3 1.730(7) . ?
C29 Cl2 1.733(5) . ?
C29 H29 0.9340 . ?
C27 C28 1.517(13) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27' C28' 1.48(2) . ?
C27' H27C 0.9700 . ?
C27' H27D 0.9700 . ?
C28' H28D 0.9600 . ?
C28' H28E 0.9600 . ?
C28' H28F 0.9600 . ?
C25 O2 1.139(16) . ?

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 Re1 C25 173.8(7) 2 . ?
C25 Re1 C24 86.4(4) 2 2 ?
C25 Re1 C24 89.2(3) . 2 ?
C25 Re1 C24 89.2(3) 2 . ?
C25 Re1 C24 86.4(4) . . ?
C24 Re1 C24 87.9(3) 2 . ?
C25 Re1 N1 92.0(4) 2 . ?
C25 Re1 N1 93.0(3) . . ?
C24 Re1 N1 172.35(14) 2 . ?
C24 Re1 N1 99.55(16) . . ?
C25 Re1 N1 93.0(3) 2 2 ?
C25 Re1 N1 92.0(4) . 2 ?
C24 Re1 N1 99.55(16) 2 2 ?
C24 Re1 N1 172.35(14) . 2 ?
N1 Re1 N1 73.06(14) . 2 ?
C24 Re1 Cl1 96.18(17) 2 2 ?
C24 Re1 Cl1 96.13(17) . 2 ?
N1 Re1 Cl1 81.40(10) . 2 ?
N1 Re1 Cl1 84.85(10) 2 2 ?
C24 Re1 Cl1 96.13(17) 2 . ?
C24 Re1 Cl1 96.18(17) . . ?
N1 Re1 Cl1 84.85(10) . . ?
N1 Re1 Cl1 81.40(10) 2 . ?
Cl1 Re1 Cl1 162.87(16) 2 . ?
N1 C1 N2 109.4(3) . . ?
N1 C1 C1 114.28(18) . 2 ?
N2 C1 C1 136.20(18) . 2 ?
C3 C2 N1 109.6(3) . . ?
C3 C2 H2 125.2 . . ?
N1 C2 H2 125.2 . . ?
C2 C3 N2 106.6(3) . . ?
C2 C3 C4 126.3(3) . . ?
N2 C3 C4 127.2(3) . . ?
C11 C4 C3 122.4(3) . . ?
C11 C4 C5 124.6(3) . . ?
C3 C4 C5 112.7(3) . . ?
C6 C5 C10 117.9(4) . . ?
C6 C5 C4 120.5(3) . . ?
C10 C5 C4 121.5(3) . . ?
C7 C6 C5 121.2(4) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 120.5(5) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 119.1(4) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 120.9(4) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C5 C10 C9 120.4(4) . . ?
C5 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C4 C11 C18 122.1(3) . . ?
C4 C11 C12 121.4(3) . . ?
C18 C11 C12 116.5(3) . . ?
C13 C12 C17 118.7(4) . . ?
C13 C12 C11 121.9(4) . . ?
C17 C12 C11 119.4(4) . . ?
C12 C13 C14 120.8(4) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 120.2(5) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.5(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C12 C17 C16 119.7(4) . . ?
C12 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C19 C18 C23 118.4(4) . . ?
C19 C18 C11 121.6(4) . . ?
C23 C18 C11 120.0(4) . . ?
C20 C19 C18 120.8(4) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C19 120.6(4) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.0(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 119.7(4) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C18 C23 C22 120.4(4) . . ?
C18 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
O1 C24 Re1 178.8(4) . . ?
N2 C26 C27' 121.3(6) . . ?
N2 C26 C27 104.5(5) . . ?
N2 C26 H26A 110.7 . . ?
C27' C26 H26A 94.4 . . ?
C27 C26 H26A 119.2 . . ?
N2 C26 H26B 104.6 . . ?
C27' C26 H26B 111.5 . . ?
C27 C26 H26B 101.5 . . ?
H26A C26 H26B 114.8 . . ?
Cl4 C29 Cl3 110.1(3) . . ?
Cl4 C29 Cl2 111.9(4) . . ?
Cl3 C29 Cl2 112.9(4) . . ?
Cl4 C29 H29 112.3 . . ?
Cl3 C29 H29 107.1 . . ?
Cl2 C29 H29 102.3 . . ?
C1 N1 C2 107.1(3) . . ?
C1 N1 Re1 119.0(2) . . ?
C2 N1 Re1 133.2(2) . . ?
C1 N2 C3 107.2(3) . . ?
C1 N2 C26 127.8(3) . . ?
C3 N2 C26 123.5(3) . . ?
C28 C27 C26 107.6(9) . . ?
C28 C27 H27A 110.2 . . ?
C26 C27 H27A 110.2 . . ?
C28 C27 H27B 110.2 . . ?
C26 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C28' C27' C26 104.8(10) . . ?
C28' C27' H27C 110.8 . . ?
C26 C27' H27C 110.8 . . ?
C28' C27' H27D 110.8 . . ?
C26 C27' H27D 110.8 . . ?
H27C C27' H27D 108.9 . . ?
C27' C28' H28D 109.5 . . ?
C27' C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C27' C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
O2 C25 Re1 178.0(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 1.8(4) . . . . ?
N1 C2 C3 C4 -177.2(3) . . . . ?
C2 C3 C4 C11 123.6(4) . . . . ?
N2 C3 C4 C11 -55.3(5) . . . . ?
C2 C3 C4 C5 -50.2(5) . . . . ?
N2 C3 C4 C5 131.0(4) . . . . ?
C11 C4 C5 C6 136.1(4) . . . . ?
C3 C4 C5 C6 -50.3(5) . . . . ?
C11 C4 C5 C10 -48.3(6) . . . . ?
C3 C4 C5 C10 125.3(4) . . . . ?
C10 C5 C6 C7 1.8(7) . . . . ?
C4 C5 C6 C7 177.6(4) . . . . ?
C5 C6 C7 C8 -0.5(8) . . . . ?
C6 C7 C8 C9 -1.4(8) . . . . ?
C7 C8 C9 C10 2.0(7) . . . . ?
C6 C5 C10 C9 -1.3(6) . . . . ?
C4 C5 C10 C9 -177.0(4) . . . . ?
C8 C9 C10 C5 -0.6(7) . . . . ?
C3 C4 C11 C18 -3.8(6) . . . . ?
C5 C4 C11 C18 169.2(3) . . . . ?
C3 C4 C11 C12 177.2(3) . . . . ?
C5 C4 C11 C12 -9.8(6) . . . . ?
C4 C11 C12 C13 -52.3(5) . . . . ?
C18 C11 C12 C13 128.6(4) . . . . ?
C4 C11 C12 C17 127.1(4) . . . . ?
C18 C11 C12 C17 -51.9(5) . . . . ?
C17 C12 C13 C14 -1.5(6) . . . . ?
C11 C12 C13 C14 178.0(4) . . . . ?
C12 C13 C14 C15 -0.3(7) . . . . ?
C13 C14 C15 C16 1.4(7) . . . . ?
C14 C15 C16 C17 -0.7(7) . . . . ?
C13 C12 C17 C16 2.2(6) . . . . ?
C11 C12 C17 C16 -177.2(4) . . . . ?
C15 C16 C17 C12 -1.2(7) . . . . ?
C4 C11 C18 C19 -52.2(5) . . . . ?
C12 C11 C18 C19 126.8(4) . . . . ?
C4 C11 C18 C23 128.3(4) . . . . ?
C12 C11 C18 C23 -52.6(5) . . . . ?
C23 C18 C19 C20 -1.5(6) . . . . ?
C11 C18 C19 C20 179.0(4) . . . . ?
C18 C19 C20 C21 -0.6(6) . . . . ?
C19 C20 C21 C22 1.5(7) . . . . ?
C20 C21 C22 C23 -0.3(6) . . . . ?
C19 C18 C23 C22 2.7(6) . . . . ?
C11 C18 C23 C22 -177.8(3) . . . . ?
C21 C22 C23 C18 -1.8(6) . . . . ?
N2 C1 N1 C2 -0.1(4) . . . . ?
C1 C1 N1 C2 -177.3(3) 2 . . . ?
N2 C1 N1 Re1 172.1(2) . . . . ?
C1 C1 N1 Re1 -5.1(4) 2 . . . ?
C3 C2 N1 C1 -1.1(4) . . . . ?
C3 C2 N1 Re1 -171.7(2) . . . . ?
N1 C1 N2 C3 1.2(4) . . . . ?
C1 C1 N2 C3 177.5(5) 2 . . . ?
N1 C1 N2 C26 -165.1(4) . . . . ?
C1 C1 N2 C26 11.2(7) 2 . . . ?
C2 C3 N2 C1 -1.8(4) . . . . ?
C4 C3 N2 C1 177.2(3) . . . . ?
C2 C3 N2 C26 165.2(3) . . . . ?
C4 C3 N2 C26 -15.8(5) . . . . ?
C27' C26 N2 C1 47.2(9) . . . . ?
C27 C26 N2 C1 67.8(7) . . . . ?
C27' C26 N2 C3 -117.1(8) . . . . ?
C27 C26 N2 C3 -96.5(6) . . . . ?
N2 C26 C27 C28 174.4(7) . . . . ?
C27' C26 C27 C28 -50.5(19) . . . . ?
N2 C26 C27' C28' 75.3(11) . . . . ?
C27 C26 C27' C28' 22.3(15) . . . . ?

_refine_diff_density_max         0.827
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.091

_shelxl_version_number           2014-3


