#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:12:01 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179561 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/30/4503092.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4503092
loop_
_publ_author_name
'Liu, Hui-Jun'
'Tao, Xu-Tang'
'Yang, Jia-Xiang'
'Yan, Yun-Xing'
'Ren, Yan'
'Zhao, Hua-Ping'
'Xin, Qian'
'Yu, Wen-Tao'
'Jiang, Min-Hua'
_publ_section_title
;
 Three-Dimensional Metal−Organic Network Architecture with Large
 π-Conjugated Indolocarbazole Derivative: Synthesis, Supramolecular
 Structure, and Highly Enhanced Fluorescence
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              259
_journal_paper_doi               10.1021/cg070276j
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         C48H52N4,Cd(SCN)2
_chemical_formula_sum            'C50 H54 Cd N6 S2'
_chemical_formula_weight         915.51
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.1640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.4021(2)
_cell_length_b                   32.4814(6)
_cell_length_c                   26.1045(6)
_cell_measurement_reflns_used    6428
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.10
_cell_measurement_theta_min      2.48
_cell_volume                     9666.0(3)
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'WINGX (Farrugia,1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare,1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type
'Bruker APEX2 CCD area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_sigmaI/netI    0.1050
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            38352
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         30.13
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.8836
_exptl_absorpt_correction_T_min  0.8414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker,2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.713
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         13279
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      7.448
_refine_ls_R_factor_all          0.2051
_refine_ls_R_factor_gt           0.0971
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2735
_refine_ls_wR_factor_ref         0.3395
_reflns_number_gt                5290
_reflns_number_total             13279
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070276j-file003.cif
_cod_data_source_block           liuhuijun06
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4503092
loop_
_symmetry_equiv_pos_as_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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.766(4) 0.0863(16) 0.229(2) 0.058(13) Uani 1 1 d .
C2 C 0.731(4) -0.0164(16) 0.228(2) 0.054(12) Uani 1 1 d .
C3 C 0.430(5) -0.009(2) 0.152(3) 0.079(18) Uani 1 1 d .
H3 H 0.4445 -0.0264 0.1789 0.095 Uiso 1 1 calc R
C4 C 0.415(7) -0.025(3) 0.105(4) 0.11(3) Uani 1 1 d .
H4 H 0.4230 -0.0534 0.1004 0.131 Uiso 1 1 calc R
C5 C 0.388(9) 0.000(3) 0.064(4) 0.12(3) Uani 1 1 d .
H5 H 0.3745 -0.0113 0.0314 0.142 Uiso 1 1 calc R
C6 C 0.380(7) 0.042(2) 0.072(3) 0.10(2) Uani 1 1 d .
H6 H 0.3628 0.0599 0.0449 0.120 Uiso 1 1 calc R
C7 C 0.400(5) 0.057(2) 0.122(3) 0.078(18) Uani 1 1 d .
C8 C 0.385(5) 0.1009(19) 0.133(3) 0.070(16) Uani 1 1 d .
H8 H 0.3944 0.1089 0.1668 0.083 Uiso 1 1 calc R
C9 C 0.361(7) 0.129(2) 0.101(3) 0.09(2) Uani 1 1 d .
H9 H 0.3498 0.1208 0.0674 0.104 Uiso 1 1 calc R
C10 C 0.347(7) 0.174(2) 0.111(3) 0.09(2) Uani 1 1 d .
C11 C 0.336(10) 0.203(3) 0.071(3) 0.12(3) Uani 1 1 d .
H11 H 0.3384 0.1936 0.0379 0.145 Uiso 1 1 calc R
C12 C 0.324(10) 0.242(3) 0.078(3) 0.13(4) Uani 1 1 d .
H12 H 0.3132 0.2591 0.0500 0.157 Uiso 1 1 calc R
C13 C 0.327(8) 0.258(2) 0.129(3) 0.10(2) Uani 1 1 d .
C14 C 0.336(7) 0.230(2) 0.170(3) 0.085(19) Uani 1 1 d .
C15 C 0.344(6) 0.189(2) 0.160(2) 0.081(18) Uani 1 1 d .
H15 H 0.3485 0.1702 0.1875 0.097 Uiso 1 1 calc R
C16 C 0.342(6) 0.254(2) 0.216(2) 0.077(17) Uani 1 1 d .
C17 C 0.339(7) 0.297(2) 0.201(3) 0.083(19) Uani 1 1 d .
C18 C 0.345(6) 0.329(2) 0.235(2) 0.076(17) Uani 1 1 d .
H18 H 0.3476 0.3563 0.2248 0.092 Uiso 1 1 calc R
C19 C 0.348(7) 0.317(2) 0.287(3) 0.085(19) Uani 1 1 d .
C20 C 0.347(7) 0.276(2) 0.302(3) 0.083(19) Uani 1 1 d .
C21 C 0.346(6) 0.243(2) 0.268(2) 0.079(18) Uani 1 1 d .
H21 H 0.3480 0.2157 0.2785 0.095 Uiso 1 1 calc R
C22 C 0.363(6) 0.342(2) 0.335(3) 0.09(2) Uani 1 1 d .
C23 C 0.369(8) 0.313(3) 0.374(3) 0.10(2) Uani 1 1 d .
C24 C 0.378(10) 0.327(3) 0.425(3) 0.13(4) Uani 1 1 d .
H24 H 0.3789 0.3087 0.4524 0.151 Uiso 1 1 calc R
C25 C 0.387(9) 0.368(3) 0.434(3) 0.12(3) Uani 1 1 d .
H25 H 0.3920 0.3779 0.4679 0.145 Uiso 1 1 calc R
C26 C 0.388(7) 0.397(2) 0.392(3) 0.09(2) Uani 1 1 d .
C27 C 0.373(6) 0.383(2) 0.343(3) 0.09(2) Uani 1 1 d .
H27 H 0.3712 0.4011 0.3155 0.106 Uiso 1 1 calc R
C28 C 0.401(7) 0.441(3) 0.403(3) 0.10(3) Uani 1 1 d .
H28 H 0.4005 0.4483 0.4374 0.125 Uiso 1 1 calc R
C29 C 0.412(5) 0.471(2) 0.370(3) 0.082(19) Uani 1 1 d .
H29 H 0.4119 0.4636 0.3352 0.099 Uiso 1 1 calc R
C30 C 0.427(5) 0.515(2) 0.382(3) 0.08(2) Uani 1 1 d .
C31 C 0.418(8) 0.531(3) 0.430(4) 0.12(3) Uani 1 1 d .
H31 H 0.4050 0.5136 0.4575 0.140 Uiso 1 1 calc R
C32 C 0.430(9) 0.574(4) 0.436(5) 0.15(5) Uani 1 1 d .
H32 H 0.4249 0.5852 0.4691 0.180 Uiso 1 1 calc R
C33 C 0.447(8) 0.597(3) 0.400(5) 0.12(4) Uani 1 1 d .
H33 H 0.4563 0.6256 0.4043 0.147 Uiso 1 1 calc R
C34 C 0.453(6) 0.580(2) 0.350(4) 0.11(3) Uani 1 1 d .
H34 H 0.4631 0.5972 0.3224 0.133 Uiso 1 1 calc R
C35 C 0.319(9) 0.335(2) 0.117(3) 0.12(3) Uani 1 1 d .
H35A H 0.3598 0.3567 0.1356 0.139 Uiso 1 1 calc R
H35B H 0.3629 0.3307 0.0855 0.139 Uiso 1 1 calc R
C36 C 0.211(12) 0.351(4) 0.102(5) 0.17(5) Uiso 1 1 d D
H36 H 0.1991 0.3304 0.0746 0.207 Uiso 1 1 calc R
C37 C 0.192(16) 0.389(4) 0.064(6) 0.23(8) Uiso 1 1 d D
H37A H 0.2368 0.3858 0.0327 0.280 Uiso 1 1 calc R
H37B H 0.1097 0.3926 0.0545 0.280 Uiso 1 1 calc R
C38 C 0.238(12) 0.423(3) 0.097(5) 0.18(5) Uiso 1 1 d D
H38A H 0.1889 0.4283 0.1261 0.215 Uiso 1 1 calc R
H38B H 0.3183 0.4184 0.1086 0.215 Uiso 1 1 calc R
C39 C 0.23(2) 0.458(4) 0.059(7) 0.28(10) Uiso 1 1 d D
H39A H 0.1544 0.4594 0.0421 0.333 Uiso 1 1 calc R
H39B H 0.2912 0.4558 0.0333 0.333 Uiso 1 1 calc R
C40 C 0.253(17) 0.494(4) 0.095(7) 0.25(8) Uiso 1 1 d D
H40A H 0.2032 0.5170 0.0854 0.368 Uiso 1 1 calc R
H40B H 0.3335 0.5028 0.0938 0.368 Uiso 1 1 calc R
H40C H 0.2356 0.4863 0.1298 0.368 Uiso 1 1 calc R
C41 C 0.103(16) 0.339(7) 0.129(7) 0.28(10) Uiso 1 1 d D
H41A H 0.0936 0.3569 0.1582 0.341 Uiso 1 1 calc R
H41B H 0.1100 0.3110 0.1407 0.341 Uiso 1 1 calc R
C42 C -0.007(17) 0.343(12) 0.091(13) 0.6(3) Uiso 1 1 d D
H42A H -0.0633 0.3224 0.0986 0.848 Uiso 1 1 calc R
H42B H 0.0174 0.3406 0.0562 0.848 Uiso 1 1 calc R
H42C H -0.0424 0.3701 0.0954 0.848 Uiso 1 1 calc R
C43 C 0.366(10) 0.236(3) 0.385(3) 0.13(4) Uani 1 1 d .
H43A H 0.4083 0.2413 0.4166 0.159 Uiso 1 1 calc R
H43B H 0.4122 0.2163 0.3654 0.159 Uiso 1 1 calc R
C44 C 0.244(16) 0.215(4) 0.397(7) 0.21(7) Uiso 1 1 d D
H44 H 0.2101 0.2012 0.3673 0.250 Uiso 1 1 calc R
C45 C 0.155(15) 0.241(6) 0.424(7) 0.24(8) Uiso 1 1 d D
H45A H 0.1474 0.2664 0.4042 0.293 Uiso 1 1 calc R
H45B H 0.1893 0.2486 0.4568 0.293 Uiso 1 1 calc R
C46 C 0.029(15) 0.225(5) 0.434(6) 0.23(7) Uiso 1 1 d D
H46A H -0.0170 0.2276 0.4026 0.342 Uiso 1 1 calc R
H46B H -0.0052 0.2418 0.4599 0.342 Uiso 1 1 calc R
H46C H 0.0327 0.1972 0.4443 0.342 Uiso 1 1 calc R
C47 C 0.257(19) 0.186(5) 0.444(6) 0.28(9) Uiso 1 1 d D
H47A H 0.3236 0.1925 0.4658 0.339 Uiso 1 1 calc R
H47B H 0.1859 0.1846 0.4638 0.339 Uiso 1 1 calc R
C48 C 0.27(2) 0.150(4) 0.414(7) 0.29(10) Uiso 1 1 d D
H48A H 0.3284 0.1535 0.3865 0.349 Uiso 1 1 calc R
H48B H 0.2018 0.1373 0.4017 0.349 Uiso 1 1 calc R
C49 C 0.33(2) 0.126(4) 0.461(9) 0.39(15) Uiso 1 1 d D
H49A H 0.4156 0.1259 0.4613 0.467 Uiso 1 1 calc R
H49B H 0.3018 0.1351 0.4939 0.467 Uiso 1 1 calc R
C50 C 0.2804 0.0859 0.4451 0.29(10) Uiso 1 1 d D
H50A H 0.2988 0.0807 0.4100 0.441 Uiso 1 1 calc R
H50B H 0.1967 0.0866 0.4486 0.441 Uiso 1 1 calc R
H50C H 0.3128 0.0644 0.4662 0.441 Uiso 1 1 calc R
Cd1 Cd 0.5000 0.04688(17) 0.2500 0.062(2) Uani 1 2 d S
Cd2 Cd 0.5000 0.52432(19) 0.2500 0.075(3) Uani 1 2 d S
N1 N 0.641(4) -0.0018(15) 0.231(2) 0.077(14) Uani 1 1 d .
N2 N 0.354(4) 0.5720(16) 0.234(3) 0.089(18) Uani 1 1 d .
N3 N 0.426(4) 0.0314(15) 0.161(2) 0.071(13) Uani 1 1 d .
N4 N 0.330(6) 0.2978(17) 0.147(2) 0.091(18) Uani 1 1 d .
N5 N 0.356(6) 0.2739(19) 0.356(2) 0.092(18) Uani 1 1 d .
N6 N 0.444(4) 0.5397(17) 0.342(3) 0.086(17) Uani 1 1 d .
S3 S 0.6407(12) 0.4612(5) 0.2767(7) 0.073(5) Uani 1 1 d .
S4 S 0.6371(12) 0.1090(5) 0.2194(6) 0.070(4) Uani 1 1 d .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 C1 S4 178(6) 3_545 .
N1 C2 S3 178(5) . 4_645
N3 C3 C4 125(8) . .
N3 C3 H3 117.8 . .
C4 C3 H3 117.7 . .
C3 C4 C5 120(8) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.2 . .
C4 C5 C6 119(8) . .
C4 C5 H5 120.7 . .
C6 C5 H5 120.7 . .
C5 C6 C7 118(8) . .
C5 C6 H6 121.2 . .
C7 C6 H6 121.2 . .
N3 C7 C6 122(6) . .
N3 C7 C8 118(6) . .
C6 C7 C8 119(7) . .
C9 C8 C7 128(6) . .
C9 C8 H8 116.3 . .
C7 C8 H8 116.2 . .
C8 C9 C10 128(6) . .
C8 C9 H9 116.0 . .
C10 C9 H9 115.9 . .
C15 C10 C11 117(6) . .
C15 C10 C9 121(6) . .
C11 C10 C9 122(6) . .
C12 C11 C10 125(7) . .
C12 C11 H11 117.7 . .
C10 C11 H11 117.5 . .
C11 C12 C13 120(7) . .
C11 C12 H12 120.2 . .
C13 C12 H12 120.2 . .
N4 C13 C14 111(6) . .
N4 C13 C12 132(7) . .
C14 C13 C12 117(7) . .
C15 C14 C13 120(6) . .
C15 C14 C16 134(6) . .
C13 C14 C16 106(6) . .
C10 C15 C14 122(6) . .
C10 C15 H15 119.3 . .
C14 C15 H15 119.2 . .
C21 C16 C17 121(6) . .
C21 C16 C14 132(6) . .
C17 C16 C14 107(6) . .
C18 C17 N4 129(6) . .
C18 C17 C16 124(6) . .
N4 C17 C16 107(6) . .
C17 C18 C19 114(6) . .
C17 C18 H18 123.0 . .
C19 C18 H18 122.9 . .
C20 C19 C18 122(6) . .
C20 C19 C22 107(6) . .
C18 C19 C22 130(6) . .
C19 C20 C21 124(6) . .
C19 C20 N5 109(6) . .
C21 C20 N5 126(7) . .
C16 C21 C20 114(6) . .
C16 C21 H21 122.8 . .
C20 C21 H21 122.8 . .
C27 C22 C23 122(7) . .
C27 C22 C19 133(7) . .
C23 C22 C19 104(6) . .
N5 C23 C22 111(6) . .
N5 C23 C24 130(7) . .
C22 C23 C24 119(8) . .
C25 C24 C23 119(8) . .
C25 C24 H24 120.5 . .
C23 C24 H24 120.7 . .
C24 C25 C26 121(7) . .
C24 C25 H25 119.6 . .
C26 C25 H25 119.6 . .
C27 C26 C25 119(7) . .
C27 C26 C28 122(7) . .
C25 C26 C28 120(7) . .
C22 C27 C26 120(7) . .
C22 C27 H27 120.1 . .
C26 C27 H27 120.1 . .
C29 C28 C26 127(7) . .
C29 C28 H28 116.2 . .
C26 C28 H28 116.3 . .
C28 C29 C30 126(8) . .
C28 C29 H29 116.8 . .
C30 C29 H29 117.0 . .
N6 C30 C31 121(7) . .
N6 C30 C29 115(7) . .
C31 C30 C29 124(9) . .
C30 C31 C32 118(10) . .
C30 C31 H31 120.7 . .
C32 C31 H31 120.9 . .
C33 C32 C31 122(10) . .
C33 C32 H32 119.1 . .
C31 C32 H32 119.3 . .
C32 C33 C34 118(10) . .
C32 C33 H33 121.3 . .
C34 C33 H33 120.7 . .
N6 C34 C33 123(10) . .
N6 C34 H34 118.4 . .
C33 C34 H34 118.6 . .
C36 C35 N4 122(10) . .
C36 C35 H35A 107.1 . .
N4 C35 H35A 107.0 . .
C36 C35 H35B 106.8 . .
N4 C35 H35B 107.0 . .
H35A C35 H35B 106.7 . .
C35 C36 C41 121(10) . .
C35 C36 C37 125(10) . .
C41 C36 C37 113(10) . .
C35 C36 H36 93.6 . .
C41 C36 H36 93.5 . .
C37 C36 H36 93.5 . .
C38 C37 C36 100(9) . .
C38 C37 H37A 111.8 . .
C36 C37 H37A 111.8 . .
C38 C37 H37B 111.8 . .
C36 C37 H37B 111.7 . .
H37A C37 H37B 109.5 . .
C39 C38 C37 99(9) . .
C39 C38 H38A 111.9 . .
C37 C38 H38A 111.9 . .
C39 C38 H38B 111.9 . .
C37 C38 H38B 111.9 . .
H38A C38 H38B 109.7 . .
C38 C39 C40 99(10) . .
C38 C39 H39A 111.8 . .
C40 C39 H39A 111.9 . .
C38 C39 H39B 111.9 . .
C40 C39 H39B 112.0 . .
H39A C39 H39B 109.7 . .
C39 C40 H40A 109.6 . .
C39 C40 H40B 109.4 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.4 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C36 C41 C42 110(10) . .
C36 C41 H41A 109.8 . .
C42 C41 H41A 109.2 . .
C36 C41 H41B 109.8 . .
C42 C41 H41B 110.0 . .
H41A C41 H41B 108.2 . .
C41 C42 H42A 109.3 . .
C41 C42 H42B 109.1 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.9 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N5 C43 C44 114(10) . .
N5 C43 H43A 109.0 . .
C44 C43 H43A 108.8 . .
N5 C43 H43B 108.7 . .
C44 C43 H43B 108.8 . .
H43A C43 H43B 107.6 . .
C45 C44 C47 92(10) . .
C45 C44 C43 118(10) . .
C47 C44 C43 111(10) . .
C45 C44 H44 111.8 . .
C47 C44 H44 111.4 . .
C43 C44 H44 111.4 . .
C44 C45 C46 122(10) . .
C44 C45 H45A 106.5 . .
C46 C45 H45A 106.7 . .
C44 C45 H45B 107.2 . .
C46 C45 H45B 106.7 . .
H45A C45 H45B 106.6 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C48 C47 C44 96(10) . .
C48 C47 H47A 112.6 . .
C44 C47 H47A 112.8 . .
C48 C47 H47B 112.7 . .
C44 C47 H47B 112.4 . .
H47A C47 H47B 110.1 . .
C47 C48 C49 93(10) . .
C47 C48 H48A 113.2 . .
C49 C48 H48A 113.4 . .
C47 C48 H48B 113.1 . .
C49 C48 H48B 113.0 . .
H48A C48 H48B 110.5 . .
C50 C49 C48 94(10) . .
C50 C49 H49A 112.8 . .
C48 C49 H49A 112.7 . .
C50 C49 H49B 113.3 . .
C48 C49 H49B 113.3 . .
H49A C49 H49B 110.4 . .
C49 C50 H50A 109.9 . .
C49 C50 H50B 109.3 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.2 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
N1 Cd1 N1 94(2) 2_655 .
N1 Cd1 N3 80.7(19) 2_655 .
N1 Cd1 N3 83.4(18) . .
N1 Cd1 N3 83.4(18) 2_655 2_655
N1 Cd1 N3 80.7(19) . 2_655
N3 Cd1 N3 157(2) . 2_655
N1 Cd1 S4 92.2(13) 2_655 2_655
N1 Cd1 S4 171.2(14) . 2_655
N3 Cd1 S4 103.9(11) . 2_655
N3 Cd1 S4 93.6(13) 2_655 2_655
N1 Cd1 S4 171.2(13) 2_655 .
N1 Cd1 S4 92.2(13) . .
N3 Cd1 S4 93.6(13) . .
N3 Cd1 S4 103.9(11) 2_655 .
S4 Cd1 S4 82.5(7) 2_655 .
N2 Cd2 N2 95(2) 2_655 .
N2 Cd2 N6 81(2) 2_655 2_655
N2 Cd2 N6 84(2) . 2_655
N2 Cd2 N6 84(2) 2_655 .
N2 Cd2 N6 81(2) . .
N6 Cd2 N6 157(3) 2_655 .
N2 Cd2 S3 170.0(14) 2_655 2_655
N2 Cd2 S3 92.5(13) . 2_655
N6 Cd2 S3 93.7(14) 2_655 2_655
N6 Cd2 S3 103.5(13) . 2_655
N2 Cd2 S3 92.5(13) 2_655 .
N2 Cd2 S3 170.0(14) . .
N6 Cd2 S3 103.5(13) 2_655 .
N6 Cd2 S3 93.7(14) . .
S3 Cd2 S3 80.5(6) 2_655 .
C2 N1 Cd1 159(5) . .
C1 N2 Cd2 162(5) 3_455 .
C3 N3 C7 117(6) . .
C3 N3 Cd1 112(5) . .
C7 N3 Cd1 131(4) . .
C13 N4 C17 108(6) . .
C13 N4 C35 127(6) . .
C17 N4 C35 125(6) . .
C23 N5 C20 108(6) . .
C23 N5 C43 127(6) . .
C20 N5 C43 125(6) . .
C30 N6 C34 118(7) . .
C30 N6 Cd2 132(4) . .
C34 N6 Cd2 109(6) . .
C2 S3 Cd2 99.8(18) 4_655 .
C1 S4 Cd1 98.2(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.12(6) 3_545
C1 S4 1.66(5) .
C2 N1 1.13(6) .
C2 S3 1.65(5) 4_645
C3 N3 1.33(7) .
C3 C4 1.34(10) .
C3 H3 0.9300 .
C4 C5 1.38(12) .
C4 H4 0.9300 .
C5 C6 1.39(10) .
C5 H5 0.9300 .
C6 C7 1.41(10) .
C6 H6 0.9300 .
C7 N3 1.34(9) .
C7 C8 1.48(9) .
C8 C9 1.26(9) .
C8 H8 0.9300 .
C9 C10 1.49(9) .
C9 H9 0.9300 .
C10 C15 1.36(9) .
C10 C11 1.42(10) .
C11 C12 1.27(10) .
C11 H11 0.9300 .
C12 C13 1.44(10) .
C12 H12 0.9300 .
C13 N4 1.36(9) .
C13 C14 1.41(9) .
C14 C15 1.38(9) .
C14 C16 1.43(9) .
C15 H15 0.9300 .
C16 C21 1.40(8) .
C16 C17 1.43(9) .
C17 C18 1.37(9) .
C17 N4 1.42(8) .
C18 C19 1.42(9) .
C18 H18 0.9300 .
C19 C20 1.37(10) .
C19 C22 1.49(9) .
C20 C21 1.40(9) .
C20 N5 1.41(8) .
C21 H21 0.9300 .
C22 C27 1.35(9) .
C22 C23 1.40(10) .
C23 N5 1.38(10) .
C23 C24 1.41(10) .
C24 C25 1.36(11) .
C24 H24 0.9300 .
C25 C26 1.45(11) .
C25 H25 0.9300 .
C26 C27 1.38(10) .
C26 C28 1.44(10) .
C27 H27 0.9300 .
C28 C29 1.32(11) .
C28 H28 0.9300 .
C29 C30 1.48(9) .
C29 H29 0.9300 .
C30 N6 1.33(10) .
C30 C31 1.35(11) .
C31 C32 1.42(14) .
C31 H31 0.9300 .
C32 C33 1.24(15) .
C32 H32 0.9300 .
C33 C34 1.41(13) .
C33 H33 0.9300 .
C34 N6 1.33(9) .
C34 H34 0.9300 .
C35 C36 1.38(14) .
C35 N4 1.45(8) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C41 1.48(10) .
C36 C37 1.59(12) .
C36 H36 0.9800 .
C37 C38 1.51(12) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C39 1.50(13) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 C40 1.54(13) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 C42 1.59(14) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 N5 1.46(11) .
C43 C44 1.58(18) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C45 1.49(13) .
C44 C47 1.55(13) .
C44 H44 0.9800 .
C45 C46 1.55(13) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 H46A 0.9601 .
C46 H46B 0.9601 .
C46 H46C 0.9601 .
C47 C48 1.43(14) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 C49 1.57(14) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 C50 1.47(14) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
Cd1 N1 2.32(5) 2_655
Cd1 N1 2.32(5) .
Cd1 N3 2.49(5) .
Cd1 N3 2.49(5) 2_655
Cd1 S4 2.684(15) 2_655
Cd1 S4 2.684(15) .
Cd2 N2 2.30(5) 2_655
Cd2 N2 2.30(5) .
Cd2 N6 2.54(7) 2_655
Cd2 N6 2.54(7) .
Cd2 S3 2.688(15) 2_655
Cd2 S3 2.688(15) .
N2 C1 1.12(6) 3_455
S3 C2 1.65(5) 4_655
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_4
N3 C3 C4 C5 -3(13) . .
C3 C4 C5 C6 2(14) . .
C4 C5 C6 C7 -1(13) . .
C5 C6 C7 N3 1(11) . .
C5 C6 C7 C8 -176(7) . .
N3 C7 C8 C9 180(7) . .
C6 C7 C8 C9 -4(11) . .
C7 C8 C9 C10 -179(7) . .
C8 C9 C10 C15 -9(14) . .
C8 C9 C10 C11 170(9) . .
C15 C10 C11 C12 -1(17) . .
C9 C10 C11 C12 180(11) . .
C10 C11 C12 C13 4(19) . .
C11 C12 C13 N4 172(11) . .
C11 C12 C13 C14 -4(16) . .
N4 C13 C14 C15 -175(7) . .
C12 C13 C14 C15 2(12) . .
N4 C13 C14 C16 1(9) . .
C12 C13 C14 C16 178(8) . .
C11 C10 C15 C14 -2(12) . .
C9 C10 C15 C14 178(7) . .
C13 C14 C15 C10 1(12) . .
C16 C14 C15 C10 -174(8) . .
C15 C14 C16 C21 -8(14) . .
C13 C14 C16 C21 177(8) . .
C15 C14 C16 C17 174(8) . .
C13 C14 C16 C17 -1(9) . .
C21 C16 C17 C18 4(12) . .
C14 C16 C17 C18 -178(7) . .
C21 C16 C17 N4 -177(6) . .
C14 C16 C17 N4 1(8) . .
N4 C17 C18 C19 177(7) . .
C16 C17 C18 C19 -4(11) . .
C17 C18 C19 C20 2(11) . .
C17 C18 C19 C22 175(7) . .
C18 C19 C20 C21 1(12) . .
C22 C19 C20 C21 -173(7) . .
C18 C19 C20 N5 177(7) . .
C22 C19 C20 N5 2(9) . .
C17 C16 C21 C20 0(10) . .
C14 C16 C21 C20 -178(8) . .
C19 C20 C21 C16 -2(11) . .
N5 C20 C21 C16 -177(7) . .
C20 C19 C22 C27 177(8) . .
C18 C19 C22 C27 3(14) . .
C20 C19 C22 C23 0(8) . .
C18 C19 C22 C23 -175(8) . .
C27 C22 C23 N5 -180(7) . .
C19 C22 C23 N5 -2(9) . .
C27 C22 C23 C24 5(13) . .
C19 C22 C23 C24 -177(8) . .
N5 C23 C24 C25 -178(10) . .
C22 C23 C24 C25 -3(15) . .
C23 C24 C25 C26 -1(17) . .
C24 C25 C26 C27 3(15) . .
C24 C25 C26 C28 -178(10) . .
C23 C22 C27 C26 -2(12) . .
C19 C22 C27 C26 -179(8) . .
C25 C26 C27 C22 -2(12) . .
C28 C26 C27 C22 179(8) . .
C27 C26 C28 C29 -7(14) . .
C25 C26 C28 C29 174(9) . .
C26 C28 C29 C30 -179(8) . .
C28 C29 C30 N6 176(7) . .
C28 C29 C30 C31 -6(12) . .
N6 C30 C31 C32 -1(12) . .
C29 C30 C31 C32 -178(8) . .
C30 C31 C32 C33 0(16) . .
C31 C32 C33 C34 1(17) . .
C32 C33 C34 N6 -2(15) . .
N4 C35 C36 C41 20(20) . .
N4 C35 C36 C37 -173(9) . .
C35 C36 C37 C38 -69(17) . .
C41 C36 C37 C38 98(17) . .
C36 C37 C38 C39 174(15) . .
C37 C38 C39 C40 169(16) . .
C35 C36 C41 C42 -154(21) . .
C37 C36 C41 C42 38(28) . .
N5 C43 C44 C45 -54(17) . .
N5 C43 C44 C47 -158(9) . .
C47 C44 C45 C46 -71(20) . .
C43 C44 C45 C46 175(13) . .
C45 C44 C47 C48 145(18) . .
C43 C44 C47 C48 -94(18) . .
C44 C47 C48 C49 161(16) . .
C47 C48 C49 C50 145(18) . .
S3 C2 N1 Cd1 164(100) 4_645 .
N1 Cd1 N1 C2 -146(15) 2_655 .
N3 Cd1 N1 C2 133(14) . .
N3 Cd1 N1 C2 -64(14) 2_655 .
S4 Cd1 N1 C2 -13(22) 2_655 .
S4 Cd1 N1 C2 40(14) . .
N2 Cd2 N2 C1 -163(20) 2_655 3_455
N6 Cd2 N2 C1 117(19) 2_655 3_455
N6 Cd2 N2 C1 -80(19) . 3_455
S3 Cd2 N2 C1 24(19) 2_655 3_455
S3 Cd2 N2 C1 -22(27) . 3_455
C4 C3 N3 C7 3(10) . .
C4 C3 N3 Cd1 -168(6) . .
C6 C7 N3 C3 -2(9) . .
C8 C7 N3 C3 175(5) . .
C6 C7 N3 Cd1 168(5) . .
C8 C7 N3 Cd1 -16(8) . .
N1 Cd1 N3 C3 -54(4) 2_655 .
N1 Cd1 N3 C3 41(4) . .
N3 Cd1 N3 C3 -6(4) 2_655 .
S4 Cd1 N3 C3 -144(4) 2_655 .
S4 Cd1 N3 C3 133(4) . .
N1 Cd1 N3 C7 136(5) 2_655 .
N1 Cd1 N3 C7 -129(5) . .
N3 Cd1 N3 C7 -176(5) 2_655 .
S4 Cd1 N3 C7 46(5) 2_655 .
S4 Cd1 N3 C7 -37(5) . .
C14 C13 N4 C17 -1(10) . .
C12 C13 N4 C17 -177(9) . .
C14 C13 N4 C35 -178(8) . .
C12 C13 N4 C35 6(16) . .
C18 C17 N4 C13 179(8) . .
C16 C17 N4 C13 0(9) . .
C18 C17 N4 C35 -3(14) . .
C16 C17 N4 C35 178(8) . .
C36 C35 N4 C13 84(13) . .
C36 C35 N4 C17 -93(12) . .
C22 C23 N5 C20 3(9) . .
C24 C23 N5 C20 178(10) . .
C22 C23 N5 C43 175(8) . .
C24 C23 N5 C43 -10(16) . .
C19 C20 N5 C23 -3(9) . .
C21 C20 N5 C23 172(8) . .
C19 C20 N5 C43 -175(8) . .
C21 C20 N5 C43 0(13) . .
C44 C43 N5 C23 103(11) . .
C44 C43 N5 C20 -87(12) . .
C31 C30 N6 C34 0(10) . .
C29 C30 N6 C34 178(6) . .
C31 C30 N6 Cd2 168(6) . .
C29 C30 N6 Cd2 -15(9) . .
C33 C34 N6 C30 1(11) . .
C33 C34 N6 Cd2 -169(7) . .
N2 Cd2 N6 C30 -127(6) 2_655 .
N2 Cd2 N6 C30 136(6) . .
N6 Cd2 N6 C30 -175(6) 2_655 .
S3 Cd2 N6 C30 46(6) 2_655 .
S3 Cd2 N6 C30 -35(6) . .
N2 Cd2 N6 C34 41(5) 2_655 .
N2 Cd2 N6 C34 -55(5) . .
N6 Cd2 N6 C34 -7(4) 2_655 .
S3 Cd2 N6 C34 -146(4) 2_655 .
S3 Cd2 N6 C34 133(5) . .
N2 Cd2 S3 C2 -18(3) 2_655 4_655
N2 Cd2 S3 C2 -160(9) . 4_655
N6 Cd2 S3 C2 63(2) 2_655 4_655
N6 Cd2 S3 C2 -103(2) . 4_655
S3 Cd2 S3 C2 154(2) 2_655 4_655
N2 C1 S4 Cd1 163(100) 3_545 .
N1 Cd1 S4 C1 -159(9) 2_655 .
N1 Cd1 S4 C1 -25(3) . .
N3 Cd1 S4 C1 -109(2) . .
N3 Cd1 S4 C1 56(2) 2_655 .
S4 Cd1 S4 C1 148(2) 2_655 .
