#------------------------------------------------------------------------------
#$Date: 2018-09-10 21:31:03 +0300 (Mon, 10 Sep 2018) $
#$Revision: 210782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/28/7102811.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_7102811
loop_
_publ_author_name
'Zheng, Sheng-Run'
'Yang, Qing-Yuan'
'Liu, Yong-Ru'
'Zhang, Jian-Yong'
'Tong, Ye-Xiang'
'Zhao, Cun-Yuan'
'Su, Cheng-Yong'
_publ_section_title
;
 Assembly of CdI2-type coordination networks from triangular ligand and
 octahedral metal center: topological analysis and potential framework
 porosity
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   3
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              356
_journal_page_last               358
_journal_paper_doi               10.1039/b711457e
_journal_year                    2008
_chemical_formula_sum            'C67 H51 Cd N18 O3.67 S'
_chemical_formula_weight         1311.38
_space_group_IT_number           165
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   32.5392(6)
_cell_length_b                   32.5392(6)
_cell_length_c                   14.4167(12)
_cell_measurement_reflns_used    3869
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      61.9710
_cell_measurement_theta_min      3.0655
_cell_volume                     13219.3(12)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Gemini S Ultra'
_diffrn_measurement_method       'ω and π scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_sigmaI/netI    0.1057
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            28640
_diffrn_reflns_theta_full        62.13
_diffrn_reflns_theta_max         62.13
_diffrn_reflns_theta_min         6.14
_exptl_absorpt_coefficient_mu    2.576
_exptl_absorpt_correction_T_max  0.6542
_exptl_absorpt_correction_T_min  0.5540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Corless
_exptl_crystal_density_diffrn    0.988
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4034
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.502
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         6824
_refine_ls_number_restraints     310
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1618
_refine_ls_R_factor_gt           0.0850
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0410P)²+45.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.2083
_reflns_number_gt                2917
_reflns_number_total             6824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711457e.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-3c1
_cod_database_code               7102811
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 1.0000 1.0000 0.0802(4) Uani 1 6 d S . .
Cd2 Cd 0.3333 0.6667 0.87496(5) 0.05678(18) Uani 1 3 d S . .
N1 N 0.06773(14) 1.01972(15) 0.9094(4) 0.0816(18) Uani 1 1 d . . .
N2 N 0.13832(15) 1.03180(16) 0.8719(4) 0.087(2) Uani 1 1 d . . .
N3 N 0.61849(13) 1.26767(14) 1.0289(4) 0.0638(14) Uani 1 1 d . . .
N4 N 0.56215(13) 1.20066(14) 0.9698(4) 0.0657(15) Uani 1 1 d . . .
N5 N 0.31809(13) 0.71969(13) 0.7921(4) 0.0613(14) Uani 1 1 d . . .
N6 N 0.31020(14) 0.78231(13) 0.7744(4) 0.0624(14) Uani 1 1 d . . .
N7 N 0.29477(14) 0.96818(14) 0.8502(4) 0.085(2) Uani 1 1 d . . .
N8 N 0.34360(14) 1.04918(14) 0.8954(5) 0.086(2) Uani 1 1 d . . .
N9 N 0.37819(14) 1.00056(14) 0.8728(4) 0.0758(18) Uani 1 1 d . . .
C1 C 0.09747(18) 1.00436(19) 0.9176(5) 0.084(2) Uani 1 1 d . . .
H1A H 0.0911 0.9769 0.9519 0.101 Uiso 1 1 calc R . .
C2 C 0.0903(2) 1.0587(2) 0.8561(6) 0.109(3) Uani 1 1 d . . .
H2A H 0.0772 1.0780 0.8391 0.130 Uiso 1 1 calc R . .
C3 C 0.1327(2) 1.0671(2) 0.8302(6) 0.115(3) Uani 1 1 d . . .
H3A H 0.1546 1.0920 0.7912 0.138 Uiso 1 1 calc R . .
C4 C 0.18007(16) 1.02734(19) 0.8702(5) 0.080(2) Uani 1 1 d . . .
C5 C 0.2241(2) 1.06707(19) 0.8740(6) 0.102(3) Uani 1 1 d . . .
H5A H 0.2271 1.0977 0.8762 0.123 Uiso 1 1 calc R . .
C6 C 0.26402(19) 1.06239(18) 0.8745(6) 0.102(3) Uani 1 1 d . . .
H6A H 0.2947 1.0898 0.8762 0.122 Uiso 1 1 calc R . .
C7 C 0.25905(18) 1.01627(18) 0.8724(6) 0.091(3) Uani 1 1 d . . .
C8 C 0.21321(18) 0.97728(18) 0.8690(6) 0.097(3) Uani 1 1 d . . .
H8A H 0.2093 0.9463 0.8675 0.117 Uiso 1 1 calc R . .
C9 C 0.17455(18) 0.98177(18) 0.8677(5) 0.087(3) Uani 1 1 d . . .
H9A H 0.1438 0.9545 0.8651 0.104 Uiso 1 1 calc R . .
C10 C 0.30151(18) 1.01109(18) 0.8731(6) 0.092(3) Uani 1 1 d . . .
C12 C 0.38076(18) 1.04250(17) 0.8919(5) 0.077(2) Uani 1 1 d . . .
C14 C 0.33449(18) 0.96484(17) 0.8523(6) 0.087(3) Uani 1 1 d . . .
C16 C 0.42764(17) 1.08279(17) 0.9159(5) 0.072(2) Uani 1 1 d . . .
C17 C 0.43269(19) 1.12592(18) 0.9389(6) 0.089(3) Uani 1 1 d . . .
H17A H 0.4053 1.1292 0.9410 0.107 Uiso 1 1 calc R . .
C18 C 0.47585(17) 1.16419(19) 0.9588(5) 0.079(2) Uani 1 1 d . . .
H18A H 0.4781 1.1934 0.9766 0.095 Uiso 1 1 calc R . .
C19 C 0.51621(18) 1.16053(16) 0.9533(5) 0.070(2) Uani 1 1 d . . .
C20 C 0.51306(19) 1.11818(19) 0.9281(6) 0.096(3) Uani 1 1 d . . .
H20A H 0.5408 1.1157 0.9230 0.115 Uiso 1 1 calc R . .
C21 C 0.46757(18) 1.07831(18) 0.9100(5) 0.083(2) Uani 1 1 d . . .
H21A H 0.4647 1.0487 0.8938 0.100 Uiso 1 1 calc R . .
C22 C 0.57253(16) 1.23511(16) 1.0324(5) 0.0627(18) Uani 1 1 d . . .
H22A H 0.5502 1.2361 1.0735 0.075 Uiso 1 1 calc R . .
C23 C 0.6363(2) 1.2528(2) 0.9596(5) 0.086(2) Uani 1 1 d . . .
H23A H 0.6683 1.2697 0.9389 0.103 Uiso 1 1 calc R . .
C24 C 0.6025(2) 1.21074(19) 0.9240(5) 0.086(2) Uani 1 1 d . . .
H24A H 0.6063 1.1924 0.8772 0.103 Uiso 1 1 calc R . .
C25 C 0.32853(17) 0.91724(16) 0.8289(5) 0.079(2) Uani 1 1 d . . .
C26 C 0.36644(18) 0.90974(18) 0.8292(6) 0.085(2) Uani 1 1 d . . .
H26A H 0.3969 0.9354 0.8452 0.102 Uiso 1 1 calc R . .
C27 C 0.36230(17) 0.86692(17) 0.8076(5) 0.077(2) Uani 1 1 d . . .
H27A H 0.3893 0.8631 0.8031 0.092 Uiso 1 1 calc R . .
C28 C 0.31672(18) 0.82927(16) 0.7925(5) 0.0690(19) Uani 1 1 d . . .
C29 C 0.27818(17) 0.83551(18) 0.7894(6) 0.096(3) Uani 1 1 d . . .
H29A H 0.2476 0.8098 0.7749 0.116 Uiso 1 1 calc R . .
C30 C 0.28479(19) 0.88000(18) 0.8078(6) 0.089(3) Uani 1 1 d . . .
H30A H 0.2583 0.8848 0.8057 0.107 Uiso 1 1 calc R . .
C31 C 0.33656(17) 0.76513(16) 0.8077(5) 0.0631(17) Uani 1 1 d . . .
H31A H 0.3657 0.7838 0.8395 0.076 Uiso 1 1 calc R . .
C32 C 0.27767(18) 0.70715(17) 0.7451(4) 0.0697(18) Uani 1 1 d . . .
H32A H 0.2565 0.6761 0.7226 0.084 Uiso 1 1 calc R . .
C33 C 0.27161(19) 0.74449(18) 0.7345(5) 0.087(2) Uani 1 1 d . . .
H33A H 0.2456 0.7448 0.7051 0.105 Uiso 1 1 calc R . .
O1 O 1.1587(3) 0.4811(3) 0.2918(9) 0.086(3) Uani 0.33 1 d PDU . .
O2 O 1.1613(2) 0.55073(19) 0.2877(6) 0.0477(18) Uani 0.43 1 d PDU . .
O3 O 1.1323(6) 0.5056(6) 0.1816(8) 0.080(4) Uani 0.23 1 d PDU . .
S1 S 1.13903(11) 0.50687(13) 0.27098(12) 0.0739(14) Uani 0.33 1 d PDU . .
C34 C 1.08163(12) 0.4761(3) 0.31801(11) 0.063(4) Uani 0.33 1 d PDU . .
C35 C 1.0618(3) 0.4293(4) 0.3434(3) 0.066(4) Uani 0.33 1 d PDU . .
H35A H 1.0780 0.4120 0.3368 0.079 Uiso 0.33 1 calc PR . .
C36 C 1.0157(3) 0.4091(5) 0.3800(4) 0.091(5) Uani 0.33 1 d PDU . .
H36A H 1.0013 0.3767 0.3979 0.109 Uiso 0.33 1 calc PR . .
C37 C 0.9884(4) 0.4310(4) 0.3931(4) 0.103(4) Uani 0.33 1 d PDU . .
C38 C 1.0128(4) 0.4767(5) 0.3646(4) 0.107(5) Uani 0.33 1 d PDU . .
H38A H 0.9969 0.4943 0.3706 0.129 Uiso 0.33 1 calc PR . .
C39 C 1.0586(3) 0.5012(4) 0.3275(4) 0.073(4) Uani 0.33 1 d PDU . .
H39A H 1.0729 0.5336 0.3098 0.088 Uiso 0.33 1 calc PR . .
C40 C 0.9436(5) 0.4136(7) 0.4283(5) 0.100(4) Uani 0.33 1 d PDU . .
H40A H 0.9358 0.4391 0.4305 0.150 Uiso 0.33 1 calc PR . .
H40B H 0.9422 0.4014 0.4911 0.150 Uiso 0.33 1 calc PR . .
H40C H 0.9207 0.3879 0.3885 0.150 Uiso 0.33 1 calc PR . .
O4 O 1.0628(4) 0.1769(3) 0.3912(10) 0.051(2) Uani 0.27 1 d PDU A 1
O5 O 1.0923(16) 0.231(2) 0.2705(11) 0.078(4) Uani 0.07 1 d PDU A 1
O6 O 1.1221(8) 0.2670(8) 0.394(3) 0.077(4) Uani 0.10 1 d PDU A 1
S2 S 1.0811(3) 0.2247(3) 0.3659(5) 0.083(2) Uani 0.17 1 d PDU A 1
C41 C 1.0348(5) 0.2389(5) 0.3817(5) 0.062(6) Uani 0.17 1 d PDU A 1
C42 C 0.9887(4) 0.2028(7) 0.3991(13) 0.069(6) Uani 0.17 1 d PDU A 1
H42A H 0.9816 0.1708 0.4032 0.083 Uiso 0.17 1 calc PR A 1
C43 C 0.9527(6) 0.2139(5) 0.4106(19) 0.079(6) Uani 0.17 1 d PDU A 1
H43A H 0.9209 0.1896 0.4218 0.095 Uiso 0.17 1 calc PR A 1
C44 C 0.9643(6) 0.2612(5) 0.4055(18) 0.074(4) Uani 0.17 1 d PDU A 1
C45 C 1.0104(4) 0.2977(7) 0.3889(18) 0.070(6) Uani 0.17 1 d PDU A 1
H45A H 1.0175 0.3297 0.3852 0.084 Uiso 0.17 1 calc PR A 1
C46 C 1.0460(6) 0.2857(5) 0.3779(16) 0.047(5) Uani 0.17 1 d PDU A 1
H46A H 1.0779 0.3099 0.3677 0.056 Uiso 0.17 1 calc PR A 1
C47 C 0.9268(12) 0.2793(12) 0.418(2) 0.075(5) Uani 0.17 1 d PDU A 1
H47A H 0.8957 0.2523 0.4340 0.112 Uiso 0.17 1 calc PR A 1
H47B H 0.9244 0.2936 0.3599 0.112 Uiso 0.17 1 calc PR A 1
H47C H 0.9375 0.3030 0.4677 0.112 Uiso 0.17 1 calc PR A 1
O7 O 1.0530(18) 0.1849(19) 0.382(4) 0.059(4) Uani 0.07 1 d PU B 2
O2W O 1.2856(7) 0.4784(7) 0.5210(15) 0.061(5) Uani 0.17 1 d PU . .
O1W O 1.1583(5) 0.3969(5) 0.3405(11) 0.109(4) Uani 0.33 1 d PU . .
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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
_geom_angle_publ_flag
N1 Cd1 N1 92.30(19) 7_577 9_667 ?
N1 Cd1 N1 87.7(2) 7_577 3_465 ?
N1 Cd1 N1 180.000(1) 9_667 3_465 ?
N1 Cd1 N1 180.000(1) 7_577 . ?
N1 Cd1 N1 87.7(2) 9_667 . ?
N1 Cd1 N1 92.30(19) 3_465 . ?
N1 Cd1 N1 92.30(19) 7_577 8_457 ?
N1 Cd1 N1 92.30(19) 9_667 8_457 ?
N1 Cd1 N1 87.70(19) 3_465 8_457 ?
N1 Cd1 N1 87.70(19) . 8_457 ?
N1 Cd1 N1 87.70(19) 7_577 2_675 ?
N1 Cd1 N1 87.70(19) 9_667 2_675 ?
N1 Cd1 N1 92.30(19) 3_465 2_675 ?
N1 Cd1 N1 92.30(19) . 2_675 ?
N1 Cd1 N1 180.000(1) 8_457 2_675 ?
N5 Cd2 N5 96.39(16) . 2_665 ?
N5 Cd2 N5 96.39(17) . 3_565 ?
N5 Cd2 N5 96.39(16) 2_665 3_565 ?
N5 Cd2 N3 88.72(15) . 8_457 ?
N5 Cd2 N3 85.55(16) 2_665 8_457 ?
N5 Cd2 N3 174.28(17) 3_565 8_457 ?
N5 Cd2 N3 85.55(15) . 7_677 ?
N5 Cd2 N3 174.28(17) 2_665 7_677 ?
N5 Cd2 N3 88.72(15) 3_565 7_677 ?
N3 Cd2 N3 89.12(17) 8_457 7_677 ?
N5 Cd2 N3 174.28(17) . 9_657 ?
N5 Cd2 N3 88.72(15) 2_665 9_657 ?
N5 Cd2 N3 85.55(15) 3_565 9_657 ?
N3 Cd2 N3 89.12(17) 8_457 9_657 ?
N3 Cd2 N3 89.12(17) 7_677 9_657 ?
C1 N1 C2 104.8(5) . . ?
C1 N1 Cd1 128.4(5) . . ?
C2 N1 Cd1 124.6(4) . . ?
C1 N2 C3 105.4(5) . . ?
C1 N2 C4 127.7(6) . . ?
C3 N2 C4 126.8(5) . . ?
C22 N3 C23 104.8(5) . . ?
C22 N3 Cd2 132.0(4) . 7_677 ?
C23 N3 Cd2 122.9(3) . 7_677 ?
C22 N4 C24 108.4(4) . . ?
C22 N4 C19 125.9(5) . . ?
C24 N4 C19 125.7(5) . . ?
C31 N5 C32 104.8(4) . . ?
C31 N5 Cd2 126.7(4) . . ?
C32 N5 Cd2 124.5(3) . . ?
C31 N6 C33 105.6(4) . . ?
C31 N6 C28 126.2(4) . . ?
C33 N6 C28 127.2(5) . . ?
C10 N7 C14 114.4(4) . . ?
C12 N8 C10 115.4(5) . . ?
C14 N9 C12 114.9(5) . . ?
N1 C1 N2 112.3(6) . . ?
N1 C1 H1A 123.8 . . ?
N2 C1 H1A 123.8 . . ?
C3 C2 N1 112.3(6) . . ?
C3 C2 H2A 123.9 . . ?
N1 C2 H2A 123.9 . . ?
C2 C3 N2 105.3(6) . . ?
C2 C3 H3A 127.4 . . ?
N2 C3 H3A 127.4 . . ?
C5 C4 C9 121.4(5) . . ?
C5 C4 N2 119.9(5) . . ?
C9 C4 N2 118.7(4) . . ?
C4 C5 C6 119.5(6) . . ?
C4 C5 H5A 120.2 . . ?
C6 C5 H5A 120.2 . . ?
C5 C6 C7 119.8(5) . . ?
C5 C6 H6A 120.1 . . ?
C7 C6 H6A 120.1 . . ?
C8 C7 C6 117.7(5) . . ?
C8 C7 C10 122.3(5) . . ?
C6 C7 C10 120.0(4) . . ?
C9 C8 C7 122.5(5) . . ?
C9 C8 H8A 118.7 . . ?
C7 C8 H8A 118.7 . . ?
C8 C9 C4 119.0(5) . . ?
C8 C9 H9A 120.5 . . ?
C4 C9 H9A 120.5 . . ?
N7 C10 N8 125.3(5) . . ?
N7 C10 C7 116.3(5) . . ?
N8 C10 C7 118.5(5) . . ?
N8 C12 N9 124.7(4) . . ?
N8 C12 C16 117.8(5) . . ?
N9 C12 C16 117.4(5) . . ?
N9 C14 N7 125.2(5) . . ?
N9 C14 C25 118.5(5) . . ?
N7 C14 C25 116.3(4) . . ?
C17 C16 C21 119.1(5) . . ?
C17 C16 C12 120.6(5) . . ?
C21 C16 C12 120.2(5) . . ?
C18 C17 C16 121.9(6) . . ?
C18 C17 H17A 119.1 . . ?
C16 C17 H17A 119.1 . . ?
C17 C18 C19 120.0(6) . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C20 C19 C18 120.2(5) . . ?
C20 C19 N4 118.6(5) . . ?
C18 C19 N4 121.2(5) . . ?
C19 C20 C21 118.9(6) . . ?
C19 C20 H20A 120.5 . . ?
C21 C20 H20A 120.5 . . ?
C16 C21 C20 119.8(5) . . ?
C16 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
N3 C22 N4 110.6(5) . . ?
N3 C22 H22A 124.7 . . ?
N4 C22 H22A 124.7 . . ?
C24 C23 N3 111.2(5) . . ?
C24 C23 H23A 124.4 . . ?
N3 C23 H23A 124.4 . . ?
N4 C24 C23 105.0(5) . . ?
N4 C24 H24A 127.5 . . ?
C23 C24 H24A 127.5 . . ?
C30 C25 C26 118.3(5) . . ?
C30 C25 C14 120.4(5) . . ?
C26 C25 C14 121.3(4) . . ?
C27 C26 C25 122.8(5) . . ?
C27 C26 H26A 118.6 . . ?
C25 C26 H26A 118.6 . . ?
C26 C27 C28 116.9(5) . . ?
C26 C27 H27A 121.6 . . ?
C28 C27 H27A 121.6 . . ?
C29 C28 C27 121.9(5) . . ?
C29 C28 N6 119.1(4) . . ?
C27 C28 N6 119.0(5) . . ?
C28 C29 C30 118.4(5) . . ?
C28 C29 H29A 120.8 . . ?
C30 C29 H29A 120.8 . . ?
C25 C30 C29 121.4(6) . . ?
C25 C30 H30A 119.3 . . ?
C29 C30 H30A 119.3 . . ?
N5 C31 N6 112.7(5) . . ?
N5 C31 H31A 123.6 . . ?
N6 C31 H31A 123.6 . . ?
C33 C32 N5 110.4(5) . . ?
C33 C32 H32A 124.8 . . ?
N5 C32 H32A 124.8 . . ?
C32 C33 N6 106.5(5) . . ?
C32 C33 H33A 126.7 . . ?
N6 C33 H33A 126.7 . . ?
O2 S1 O3 102.5(8) . . ?
O2 S1 O1 119.4(6) . . ?
O3 S1 O1 109.5(11) . . ?
O2 S1 C34 114.7(5) . . ?
O3 S1 C34 104.4(7) . . ?
O1 S1 C34 105.4(5) . . ?
C39 C34 C35 122.9(6) . . ?
C39 C34 S1 116.3(6) . . ?
C35 C34 S1 120.7(6) . . ?
C34 C35 C36 114.7(11) . . ?
C34 C35 H35A 122.6 . . ?
C36 C35 H35A 122.6 . . ?
C37 C36 C35 127.8(12) . . ?
C37 C36 H36A 116.1 . . ?
C35 C36 H36A 116.1 . . ?
C38 C37 C40 118.9(15) . . ?
C38 C37 C36 110.2(11) . . ?
C40 C37 C36 130.9(13) . . ?
C37 C38 C39 127.9(15) . . ?
C37 C38 H38A 116.0 . . ?
C39 C38 H38A 116.0 . . ?
C34 C39 C38 116.4(11) . . ?
C34 C39 H39A 121.8 . . ?
C38 C39 H39A 121.8 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O4 S2 O5 110(3) . . ?
O4 S2 O6 132.3(17) . . ?
O5 S2 O6 95(2) . . ?
O4 S2 C41 107.7(8) . . ?
O5 S2 C41 106(3) . . ?
O6 S2 C41 102.7(15) . . ?
C46 C41 C42 121.0(18) . . ?
C46 C41 S2 119.1(11) . . ?
C42 C41 S2 119.9(14) . . ?
C41 C42 C43 119.7(18) . . ?
C41 C42 H42A 120.2 . . ?
C43 C42 H42A 120.2 . . ?
C44 C43 C42 118.7(17) . . ?
C44 C43 H43A 120.7 . . ?
C42 C43 H43A 120.7 . . ?
C43 C44 C45 122(2) . . ?
C43 C44 C47 124.2(18) . . ?
C45 C44 C47 113.4(18) . . ?
C44 C45 C46 117.9(19) . . ?
C44 C45 H45A 121.0 . . ?
C46 C45 H45A 121.0 . . ?
C41 C46 C45 120.3(16) . . ?
C41 C46 H46A 119.8 . . ?
C45 C46 H46A 119.8 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
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
Cd1 N1 2.358(5) 7_577 ?
Cd1 N1 2.358(5) 9_667 ?
Cd1 N1 2.358(5) 3_465 ?
Cd1 N1 2.358(5) . ?
Cd1 N1 2.358(5) 8_457 ?
Cd1 N1 2.358(5) 2_675 ?
Cd2 N5 2.346(5) . ?
Cd2 N5 2.346(5) 2_665 ?
Cd2 N5 2.346(5) 3_565 ?
Cd2 N3 2.366(4) 8_457 ?
Cd2 N3 2.366(4) 7_677 ?
Cd2 N3 2.366(4) 9_657 ?
N1 C1 1.298(8) . ?
N1 C2 1.345(8) . ?
N2 C1 1.346(7) . ?
N2 C3 1.388(9) . ?
N2 C4 1.437(7) . ?
N3 C22 1.333(6) . ?
N3 C23 1.359(8) . ?
N3 Cd2 2.366(4) 7_677 ?
N4 C22 1.344(7) . ?
N4 C24 1.356(7) . ?
N4 C19 1.430(6) . ?
N5 C31 1.308(6) . ?
N5 C32 1.349(7) . ?
N6 C31 1.326(7) . ?
N6 C33 1.370(6) . ?
N6 C28 1.457(7) . ?
N7 C10 1.342(7) . ?
N7 C14 1.350(7) . ?
N8 C12 1.332(8) . ?
N8 C10 1.348(6) . ?
N9 C14 1.344(6) . ?
N9 C12 1.353(7) . ?
C1 H1A 0.9500 . ?
C2 C3 1.318(9) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C5 1.368(7) . ?
C4 C9 1.402(8) . ?
C5 C6 1.383(9) . ?
C5 H5A 0.9500 . ?
C6 C7 1.427(8) . ?
C6 H6A 0.9500 . ?
C7 C8 1.394(7) . ?
C7 C10 1.473(8) . ?
C8 C9 1.337(8) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C12 C16 1.472(7) . ?
C14 C25 1.500(8) . ?
C16 C17 1.370(8) . ?
C16 C21 1.381(8) . ?
C17 C18 1.363(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.379(8) . ?
C18 H18A 0.9500 . ?
C19 C20 1.378(8) . ?
C20 C21 1.422(7) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.358(7) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C30 1.365(7) . ?
C25 C26 1.372(8) . ?
C26 C27 1.367(8) . ?
C26 H26A 0.9500 . ?
C27 C28 1.389(6) . ?
C27 H27A 0.9500 . ?
C28 C29 1.368(8) . ?
C29 C30 1.378(8) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C33 1.333(8) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
O1 S1 1.318(11) . ?
O2 S1 1.259(6) . ?
O3 S1 1.305(11) . ?
S1 C34 1.755(4) . ?
C34 C39 1.364(13) . ?
C34 C35 1.372(12) . ?
C35 C36 1.406(11) . ?
C35 H35A 0.9500 . ?
C36 C37 1.401(15) . ?
C36 H36A 0.9500 . ?
C37 C38 1.354(14) . ?
C37 C40 1.372(18) . ?
C38 C39 1.398(12) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O4 S2 1.408(11) . ?
O5 S2 1.412(16) . ?
O6 S2 1.413(16) . ?
S2 C41 1.80(2) . ?
C41 C46 1.380(16) . ?
C41 C42 1.390(15) . ?
C42 C43 1.395(18) . ?
C42 H42A 0.9500 . ?
C43 C44 1.389(17) . ?
C43 H43A 0.9500 . ?
C44 C45 1.390(16) . ?
C44 C47 1.61(5) . ?
C45 C46 1.403(17) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
