#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:41:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180444 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/13/7211368.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_7211368
loop_
_publ_author_name
'Yang, E.'
'Ding, Qing-Rong'
'Kang, Yao'
'Wang, Fei'
_publ_section_title
;
 Two photoluminescent metal--organic frameworks with highly-connected
 topological nets
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              10563
_journal_paper_doi               10.1039/c3ce41415a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C42 H22 Cd5 N24 O14'
_chemical_formula_sum            'C42 H22 Cd5 N24 O14'
_chemical_formula_weight         1648.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.703(3)
_cell_angle_beta                 110.084(3)
_cell_angle_gamma                100.902(3)
_cell_formula_units_Z            2
_cell_length_a                   12.0876(5)
_cell_length_b                   13.9694(5)
_cell_length_c                   17.0235(6)
_cell_measurement_reflns_used    7089
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1777
_cell_measurement_theta_min      2.5125
_cell_volume                     2637.00(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16405
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    2.072
_exptl_absorpt_correction_T_max  0.7196
_exptl_absorpt_correction_T_min  0.6149
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.906
_refine_diff_density_min         -2.861
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         9281
_refine_ls_number_restraints     498
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0400P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                7856
_reflns_number_total             9281
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41415a.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2637.00(17)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7211368
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cd1 Cd 1.25939(3) 0.72026(2) 0.253600(19) 0.01715(9) Uani 1 1 d U
Cd2 Cd 0.91584(3) 0.60155(2) 0.13325(2) 0.01776(9) Uani 1 1 d U
Cd3 Cd 1.40801(3) 1.14892(2) 0.63400(2) 0.01824(9) Uani 1 1 d U
Cd4 Cd 0.87024(3) 0.31269(2) 0.15817(2) 0.01964(10) Uani 1 1 d U
Cd5 Cd 0.63400(3) 1.12195(3) 0.36626(2) 0.02165(10) Uani 1 1 d U
C1 C 1.1701(4) 0.4029(3) 0.2315(3) 0.0220(11) Uani 1 1 d U
C29 C 0.7989(4) 1.0264(3) 0.3368(3) 0.0194(10) Uani 1 1 d U
C38 C 0.2912(4) 0.5721(3) -0.1595(3) 0.0198(10) Uani 1 1 d U
C27 C 1.0165(4) 1.0291(3) 0.4047(3) 0.0204(10) Uani 1 1 d U
H27A H 1.0232 1.0878 0.4349 0.024 Uiso 1 1 calc R
C41 C 0.4608(4) 0.3099(3) -0.2552(3) 0.0212(10) Uani 1 1 d U
C30 C 0.8975(4) 0.8970(3) 0.2991(3) 0.0200(10) Uani 1 1 d U
H30A H 0.8232 0.8650 0.2605 0.024 Uiso 1 1 calc R
C26 C 1.1173(4) 0.9882(3) 0.4200(3) 0.0185(10) Uani 1 1 d U
C35 C 0.6040(4) 0.5199(3) -0.0824(3) 0.0203(10) Uani 1 1 d U
C22 C 1.2084(4) 0.7487(3) 0.0477(3) 0.0207(10) Uani 1 1 d U
C11 C 1.1012(5) 0.7108(4) 0.4755(3) 0.0277(12) Uani 1 1 d U
H11A H 1.1244 0.7736 0.5033 0.033 Uiso 1 1 calc R
C39 C 0.3782(4) 0.4380(3) -0.2010(3) 0.0202(10) Uani 1 1 d U
H39A H 0.3016 0.4084 -0.2380 0.024 Uiso 1 1 calc R
C25 C 1.2321(4) 1.0335(4) 0.4896(3) 0.0223(11) Uani 1 1 d U
C32 C 0.9900(5) 0.7664(3) 0.2567(3) 0.0234(11) Uani 1 1 d U
C31 C 0.9991(4) 0.8575(3) 0.3104(3) 0.0188(10) Uani 1 1 d U
C40 C 0.4766(4) 0.3973(3) -0.1957(3) 0.0190(10) Uani 1 1 d U
C34 C 0.7225(5) 0.5555(4) -0.0115(3) 0.0268(12) Uani 1 1 d U
C5 C 1.2883(4) 0.1341(4) 0.2660(3) 0.0264(11) Uani 1 1 d U
C33 C 1.1074(4) 0.9026(3) 0.3719(3) 0.0192(10) Uani 1 1 d U
H33A H 1.1746 0.8752 0.3813 0.023 Uiso 1 1 calc R
C36 C 0.5076(4) 0.5647(3) -0.0925(3) 0.0232(11) Uani 1 1 d U
H36A H 0.5188 0.6228 -0.0599 0.028 Uiso 1 1 calc R
C42 C 0.5879(4) 0.4372(3) -0.1362(3) 0.0232(11) Uani 1 1 d U
H42A H 0.6531 0.4088 -0.1319 0.028 Uiso 1 1 calc R
C37 C 0.3955(4) 0.5237(3) -0.1504(3) 0.0179(10) Uani 1 1 d U
C28 C 0.9071(4) 0.9842(3) 0.3455(3) 0.0174(10) Uani 1 1 d U
C24 C 1.5308(5) 0.8404(4) 0.0630(3) 0.0345(13) Uani 1 1 d U
H24A H 1.5927 0.8163 0.0542 0.041 Uiso 1 1 calc R
C9 C 1.3032(4) 0.7270(3) 0.4619(3) 0.0207(10) Uani 1 1 d U
C14 C 0.8263(5) 0.5083(4) 0.3969(3) 0.0268(12) Uani 1 1 d U
C10 C 1.1832(4) 0.6716(3) 0.4511(3) 0.0210(11) Uani 1 1 d U
C6 C 1.3293(4) 0.0405(3) 0.2765(3) 0.0203(10) Uani 1 1 d U
C2 C 1.2083(4) 0.3086(4) 0.2434(3) 0.0262(11) Uani 1 1 d U
C15 C 1.0310(4) 0.5242(4) 0.3929(3) 0.0272(12) Uani 1 1 d U
H15A H 1.0078 0.4611 0.3655 0.033 Uiso 1 1 calc R
C17 C 1.6652(4) 1.0056(4) 0.1089(3) 0.0257(11) Uani 1 1 d U
C21 C 1.3275(4) 0.8127(4) 0.0612(3) 0.0234(11) Uani 1 1 d U
C18 C 1.5506(4) 0.9386(4) 0.0933(3) 0.0257(11) Uani 1 1 d U
C23 C 1.4185(5) 0.7785(4) 0.0460(3) 0.0293(12) Uani 1 1 d U
H23A H 1.4051 0.7137 0.0242 0.035 Uiso 1 1 calc R
C20 C 1.3468(5) 0.9105(4) 0.0912(3) 0.0316(13) Uani 1 1 d U
H20A H 1.2853 0.9344 0.1009 0.038 Uiso 1 1 calc R
C3 C 1.1346(6) 0.2228(5) 0.2475(6) 0.076(3) Uani 1 1 d U
H3A H 1.0558 0.2229 0.2433 0.091 Uiso 1 1 calc R
C13 C 0.9490(4) 0.5651(4) 0.4164(3) 0.0241(11) Uani 1 1 d U
C16 C 1.1460(5) 0.5770(4) 0.4102(3) 0.0272(12) Uani 1 1 d U
H16A H 1.2002 0.5491 0.3944 0.033 Uiso 1 1 calc R
C19 C 1.4579(5) 0.9724(4) 0.1067(3) 0.0345(13) Uani 1 1 d U
H19A H 1.4700 1.0377 0.1264 0.041 Uiso 1 1 calc R
C12 C 0.9861(5) 0.6579(4) 0.4591(3) 0.0309(12) Uani 1 1 d U
H12A H 0.9328 0.6848 0.4768 0.037 Uiso 1 1 calc R
C7 C 1.3624(5) 0.2188(4) 0.2660(3) 0.0339(13) Uiso 1 1 d .
H7A H 1.4428 0.2194 0.2746 0.041 Uiso 1 1 calc R
C8 C 1.3219(5) 0.3057(4) 0.2534(3) 0.0344(13) Uiso 1 1 d .
H8A H 1.3748 0.3628 0.2520 0.041 Uiso 1 1 calc R
C4 C 1.1747(6) 0.1369(4) 0.2577(5) 0.069(2) Uani 1 1 d U
H4A H 1.1221 0.0795 0.2589 0.083 Uiso 1 1 calc R
N23 N 0.6680(4) 0.3938(3) 0.3517(3) 0.0392(12) Uani 1 1 d U
N3 N 1.0659(3) 0.5120(3) 0.1980(2) 0.0193(9) Uani 1 1 d U
N5 N 1.4437(3) 0.0310(3) 0.3108(2) 0.0221(9) Uani 1 1 d U
N2 N 1.2486(4) 0.4881(3) 0.2502(3) 0.0255(9) Uani 1 1 d U
N1 N 1.1803(3) 0.5544(3) 0.2273(2) 0.0222(9) Uani 1 1 d U
N18 N 1.4648(3) 0.7840(3) 0.4383(2) 0.0232(9) Uani 1 1 d U
N17 N 1.3530(3) 0.7259(3) 0.4029(2) 0.0238(9) Uani 1 1 d U
N4 N 1.0560(3) 0.4157(3) 0.2003(2) 0.0178(8) Uani 1 1 d U
N10 N 1.0301(3) 0.6601(3) -0.0103(2) 0.0255(10) Uani 1 1 d U
N9 N 1.0540(3) 0.6711(3) 0.0701(2) 0.0226(9) Uani 1 1 d U
N24 N 0.7833(4) 0.4187(3) 0.3564(3) 0.0299(10) Uani 1 1 d U
N12 N 1.1671(3) 0.7261(3) 0.1091(2) 0.0218(9) Uani 1 1 d U
N16 N 1.6927(4) 1.0991(3) 0.1411(3) 0.0307(10) Uani 1 1 d U
N19 N 1.4812(4) 0.8191(3) 0.5141(2) 0.0254(9) Uani 1 1 d U
N6 N 1.4380(3) -0.0653(3) 0.3092(2) 0.0217(9) Uani 1 1 d U
N7 N 1.3256(3) -0.1109(3) 0.2757(2) 0.0210(9) Uani 1 1 d U
N11 N 1.1262(3) 0.7079(3) -0.0266(2) 0.0234(9) Uani 1 1 d U
N13 N 1.7604(4) 0.9854(3) 0.0929(3) 0.0361(11) Uani 1 1 d U
N20 N 1.3803(4) 0.7846(3) 0.5303(2) 0.0223(9) Uani 1 1 d U
N15 N 1.8051(4) 1.1352(3) 0.1420(3) 0.0310(10) Uani 1 1 d U
N21 N 0.7379(4) 0.5367(3) 0.4159(3) 0.0354(11) Uani 1 1 d U
N14 N 1.8467(4) 1.0678(3) 0.1134(3) 0.0381(12) Uani 1 1 d U
N22 N 0.6391(4) 0.4633(4) 0.3870(3) 0.0416(12) Uani 1 1 d U
N8 N 1.2541(3) -0.0462(3) 0.2539(2) 0.0245(9) Uani 1 1 d U
O3 O 0.6940(3) 0.9744(2) 0.30609(19) 0.0230(7) Uani 1 1 d U
O4 O 0.8185(3) 1.1159(2) 0.3654(2) 0.0246(8) Uani 1 1 d U
O9 O 0.5504(3) 0.2735(2) -0.2513(2) 0.0268(8) Uani 1 1 d U
O11 O 0.1848(3) 0.5241(2) -0.1881(2) 0.0232(7) Uani 1 1 d U
O1 O 1.0815(3) 0.7325(2) 0.2670(2) 0.0284(8) Uani 1 1 d U
O12 O 0.3160(3) 0.6639(2) -0.1385(2) 0.0280(8) Uani 1 1 d U
O6 O 1.3110(3) 0.9839(3) 0.5205(2) 0.0297(8) Uani 1 1 d U
O2 O 0.8892(3) 0.7277(3) 0.2032(2) 0.0435(11) Uani 1 1 d U
O10 O 0.3584(3) 0.2733(3) -0.3073(2) 0.0341(9) Uani 1 1 d U
O5 O 1.2435(3) 1.1211(2) 0.5188(2) 0.0291(8) Uani 1 1 d U
O8 O 0.7934(3) 0.4989(3) 0.0104(2) 0.0350(9) Uani 1 1 d U
O7 O 0.7430(3) 0.6390(3) 0.0268(2) 0.0395(10) Uani 1 1 d U
O2W O 0.8992(3) 0.2887(3) 0.2977(2) 0.0335(9) Uani 1 1 d U
H2WB H 0.8798 0.2267 0.3032 0.050 Uiso 1 1 d R
H2WA H 0.8546 0.3194 0.3155 0.050 Uiso 1 1 d R
O1W O 0.6085(4) 1.1978(3) 0.2461(2) 0.0459(10) Uani 1 1 d U
H1WB H 0.6155 1.2590 0.2576 0.069 Uiso 1 1 d R
H1WA H 0.5385 1.1742 0.2101 0.069 Uiso 1 1 d R
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'
O O 0.0106 0.0060 '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
O1 Cd1 O9 172.59(11) . 2_765
O1 Cd1 N1 85.50(13) . .
O9 Cd1 N1 101.15(12) 2_765 .
O1 Cd1 N7 91.12(13) . 1_565
O9 Cd1 N7 82.35(12) 2_765 1_565
N1 Cd1 N7 176.01(13) . 1_565
O1 Cd1 N12 87.79(13) . .
O9 Cd1 N12 95.83(12) 2_765 .
N1 Cd1 N12 86.19(14) . .
N7 Cd1 N12 91.56(13) 1_565 .
O1 Cd1 N17 90.75(13) . .
O9 Cd1 N17 85.21(12) 2_765 .
N1 Cd1 N17 97.39(14) . .
N7 Cd1 N17 84.77(14) 1_565 .
N12 Cd1 N17 176.02(13) . .
O2 Cd2 O11 97.42(13) . 2_665
O2 Cd2 O8 133.39(13) . .
O11 Cd2 O8 78.76(12) 2_665 .
O2 Cd2 N9 105.25(14) . .
O11 Cd2 N9 155.30(13) 2_665 .
O8 Cd2 N9 92.32(13) . .
O2 Cd2 N3 121.76(13) . .
O11 Cd2 N3 76.45(12) 2_665 .
O8 Cd2 N3 102.68(13) . .
N9 Cd2 N3 83.26(13) . .
O2 Cd2 O7 80.40(13) . .
O11 Cd2 O7 98.55(12) 2_665 .
O8 Cd2 O7 54.95(12) . .
N9 Cd2 O7 94.83(13) . .
N3 Cd2 O7 157.55(12) . .
O2 Cd2 C34 106.75(15) . .
O11 Cd2 C34 86.79(13) 2_665 .
O8 Cd2 C34 27.36(14) . .
N9 Cd2 C34 95.81(13) . .
N3 Cd2 C34 130.02(14) . .
O7 Cd2 C34 27.69(14) . .
O5 Cd3 O10 95.08(12) . 1_666
O5 Cd3 N6 133.94(13) . 2_866
O10 Cd3 N6 130.10(13) 1_666 2_866
O5 Cd3 N18 93.39(13) . 2_876
O10 Cd3 N18 108.28(14) 1_666 2_876
N6 Cd3 N18 81.66(14) 2_866 2_876
O5 Cd3 O3 88.25(12) . 2_776
O10 Cd3 O3 94.20(13) 1_666 2_776
N6 Cd3 O3 80.89(12) 2_866 2_776
N18 Cd3 O3 157.20(12) 2_876 2_776
O5 Cd3 O9 145.28(12) . 1_666
O10 Cd3 O9 54.69(11) 1_666 1_666
N6 Cd3 O9 79.78(12) 2_866 1_666
N18 Cd3 O9 82.46(12) 2_876 1_666
O3 Cd3 O9 108.62(11) 2_776 1_666
O5 Cd3 C41 120.64(13) . 1_666
O10 Cd3 C41 27.06(13) 1_666 1_666
N6 Cd3 C41 105.42(14) 2_866 1_666
N18 Cd3 C41 96.22(13) 2_876 1_666
O3 Cd3 C41 102.49(12) 2_776 1_666
O9 Cd3 C41 27.63(12) 1_666 1_666
O12 Cd4 N11 104.49(13) 2_665 2_765
O12 Cd4 N4 133.32(12) 2_665 .
N11 Cd4 N4 89.93(13) 2_765 .
O12 Cd4 O2W 90.06(13) 2_665 .
N11 Cd4 O2W 160.29(14) 2_765 .
N4 Cd4 O2W 89.54(12) . .
O12 Cd4 N15 92.92(13) 2_665 1_445
N11 Cd4 N15 84.77(14) 2_765 1_445
N4 Cd4 N15 132.99(14) . 1_445
O2W Cd4 N15 81.23(13) . 1_445
O12 Cd4 O11 53.81(11) 2_665 2_665
N11 Cd4 O11 112.60(12) 2_765 2_665
N4 Cd4 O11 79.59(11) . 2_665
O2W Cd4 O11 86.66(11) . 2_665
N15 Cd4 O11 144.64(12) 1_445 2_665
O12 Cd4 C38 27.03(13) 2_665 2_665
N11 Cd4 C38 109.72(14) 2_765 2_665
N4 Cd4 C38 106.30(13) . 2_665
O2W Cd4 C38 89.31(13) . 2_665
N15 Cd4 C38 119.46(14) 1_445 2_665
O11 Cd4 C38 26.82(12) 2_665 2_665
N20 Cd5 O4 118.74(13) 2_776 .
N20 Cd5 N5 100.93(14) 2_776 1_465
O4 Cd5 N5 138.17(12) . 1_465
N20 Cd5 O1W 112.65(14) 2_776 .
O4 Cd5 O1W 85.95(13) . .
N5 Cd5 O1W 90.92(14) 1_465 .
N20 Cd5 O6 81.04(13) 2_776 2_776
O4 Cd5 O6 82.27(11) . 2_776
N5 Cd5 O6 91.90(13) 1_465 2_776
O1W Cd5 O6 165.20(13) . 2_776
N20 Cd5 O3 153.80(13) 2_776 .
O4 Cd5 O3 53.69(10) . .
N5 Cd5 O3 84.89(12) 1_465 .
O1W Cd5 O3 92.60(12) . .
O6 Cd5 O3 73.20(11) 2_776 .
N2 C1 N4 111.1(4) . .
N2 C1 C2 122.3(4) . .
N4 C1 C2 126.5(4) . .
O3 C29 O4 121.8(4) . .
O3 C29 C28 121.3(4) . .
O4 C29 C28 116.9(4) . .
O11 C38 O12 121.7(4) . .
O11 C38 C37 121.2(4) . .
O12 C38 C37 117.0(4) . .
O11 C38 Cd4 68.4(2) . 2_665
O12 C38 Cd4 53.5(2) . 2_665
C37 C38 Cd4 170.1(3) . 2_665
C28 C27 C26 121.1(4) . .
C28 C27 H27A 119.5 . .
C26 C27 H27A 119.5 . .
O10 C41 O9 120.8(4) . .
O10 C41 C40 119.3(4) . .
O9 C41 C40 119.9(4) . .
O10 C41 Cd3 55.2(2) . 1_444
O9 C41 Cd3 65.6(2) . 1_444
C40 C41 Cd3 174.2(3) . 1_444
C31 C30 C28 120.3(4) . .
C31 C30 H30A 119.8 . .
C28 C30 H30A 119.8 . .
C33 C26 C27 118.9(4) . .
C33 C26 C25 121.0(4) . .
C27 C26 C25 120.0(4) . .
C36 C35 C42 119.0(4) . .
C36 C35 C34 121.1(4) . .
C42 C35 C34 119.8(4) . .
N12 C22 N11 110.2(4) . .
N12 C22 C21 123.8(4) . .
N11 C22 C21 126.0(4) . .
C12 C11 C10 120.9(5) . .
C12 C11 H11A 119.5 . .
C10 C11 H11A 119.5 . .
C40 C39 C37 119.3(4) . .
C40 C39 H39A 120.3 . .
C37 C39 H39A 120.3 . .
O6 C25 O5 122.1(4) . .
O6 C25 C26 120.4(4) . .
O5 C25 C26 117.4(4) . .
O1 C32 O2 122.5(4) . .
O1 C32 C31 119.5(4) . .
O2 C32 C31 118.0(4) . .
C33 C31 C30 119.0(4) . .
C33 C31 C32 120.8(4) . .
C30 C31 C32 120.2(4) . .
C42 C40 C39 119.9(4) . .
C42 C40 C41 120.4(4) . .
C39 C40 C41 119.7(4) . .
O8 C34 O7 122.5(5) . .
O8 C34 C35 118.8(5) . .
O7 C34 C35 118.6(5) . .
O8 C34 Cd2 60.1(3) . .
O7 C34 Cd2 62.8(3) . .
C35 C34 Cd2 169.7(3) . .
C4 C5 C7 117.6(5) . .
C4 C5 C6 120.3(5) . .
C7 C5 C6 122.1(5) . .
C31 C33 C26 121.1(4) . .
C31 C33 H33A 119.4 . .
C26 C33 H33A 119.4 . .
C37 C36 C35 120.4(4) . .
C37 C36 H36A 119.8 . .
C35 C36 H36A 119.8 . .
C40 C42 C35 120.7(4) . .
C40 C42 H42A 119.6 . .
C35 C42 H42A 119.6 . .
C36 C37 C39 120.3(4) . .
C36 C37 C38 119.8(4) . .
C39 C37 C38 119.8(4) . .
C27 C28 C30 119.4(4) . .
C27 C28 C29 119.0(4) . .
C30 C28 C29 121.4(4) . .
C23 C24 C18 120.2(5) . .
C23 C24 H24A 119.9 . .
C18 C24 H24A 119.9 . .
N20 C9 N17 109.7(4) . .
N20 C9 C10 126.7(4) . .
N17 C9 C10 123.6(4) . .
N24 C14 N21 108.1(5) . .
N24 C14 C13 125.3(5) . .
N21 C14 C13 126.6(5) . .
C11 C10 C16 118.1(5) . .
C11 C10 C9 123.0(4) . .
C16 C10 C9 118.8(4) . .
N8 C6 N5 111.2(4) . .
N8 C6 C5 122.9(4) . .
N5 C6 C5 125.8(4) . .
C8 C2 C3 117.2(5) . .
C8 C2 C1 118.9(5) . .
C3 C2 C1 123.9(5) . .
C16 C15 C13 119.9(5) . .
C16 C15 H15A 120.0 . .
C13 C15 H15A 120.0 . .
N16 C17 N13 108.5(4) . .
N16 C17 C18 124.9(5) . .
N13 C17 C18 126.5(5) . .
C23 C21 C20 119.6(5) . .
C23 C21 C22 122.4(4) . .
C20 C21 C22 118.0(4) . .
C19 C18 C24 118.8(5) . .
C19 C18 C17 119.7(5) . .
C24 C18 C17 121.5(5) . .
C21 C23 C24 120.3(5) . .
C21 C23 H23A 119.8 . .
C24 C23 H23A 119.8 . .
C19 C20 C21 119.9(5) . .
C19 C20 H20A 120.0 . .
C21 C20 H20A 120.0 . .
C2 C3 C4 121.3(6) . .
C2 C3 H3A 119.4 . .
C4 C3 H3A 119.4 . .
C12 C13 C15 119.2(5) . .
C12 C13 C14 121.3(5) . .
C15 C13 C14 119.4(4) . .
C15 C16 C10 121.3(5) . .
C15 C16 H16A 119.4 . .
C10 C16 H16A 119.4 . .
C18 C19 C20 121.1(5) . .
C18 C19 H19A 119.5 . .
C20 C19 H19A 119.5 . .
C11 C12 C13 120.4(5) . .
C11 C12 H12A 119.8 . .
C13 C12 H12A 119.8 . .
C5 C7 C8 121.5(5) . .
C5 C7 H7A 119.2 . .
C8 C7 H7A 119.2 . .
C2 C8 C7 121.0(5) . .
C2 C8 H8A 119.5 . .
C7 C8 H8A 119.5 . .
C5 C4 C3 121.3(6) . .
C5 C4 H4A 119.4 . .
C3 C4 H4A 119.4 . .
N22 N23 N24 111.0(4) . .
N1 N3 N4 108.6(4) . .
N1 N3 Cd2 121.2(3) . .
N4 N3 Cd2 129.5(3) . .
N6 N5 C6 105.2(4) . .
N6 N5 Cd5 113.6(3) . 1_645
C6 N5 Cd5 141.2(3) . 1_645
C1 N2 N1 104.3(4) . .
N3 N1 N2 110.8(4) . .
N3 N1 Cd1 126.4(3) . .
N2 N1 Cd1 122.4(3) . .
N19 N18 N17 110.1(3) . .
N19 N18 Cd3 121.7(3) . 2_876
N17 N18 Cd3 126.1(3) . 2_876
C9 N17 N18 105.2(4) . .
C9 N17 Cd1 128.9(3) . .
N18 N17 Cd1 116.5(3) . .
N3 N4 C1 105.2(4) . .
N3 N4 Cd4 120.5(3) . .
C1 N4 Cd4 134.3(3) . .
N9 N10 N11 108.6(4) . .
N10 N9 N12 109.8(3) . .
N10 N9 Cd2 122.7(3) . .
N12 N9 Cd2 127.5(3) . .
C14 N24 N23 106.1(4) . .
C22 N12 N9 105.2(4) . .
C22 N12 Cd1 133.8(3) . .
N9 N12 Cd1 117.9(3) . .
C17 N16 N15 105.6(4) . .
N18 N19 N20 108.1(4) . .
N7 N6 N5 108.9(4) . .
N7 N6 Cd3 121.9(3) . 2_866
N5 N6 Cd3 129.0(3) . 2_866
N6 N7 N8 110.3(4) . .
N6 N7 Cd1 124.8(3) . 1_545
N8 N7 Cd1 124.9(3) . 1_545
C22 N11 N10 106.2(3) . .
C22 N11 Cd4 134.1(3) . 2_765
N10 N11 Cd4 119.0(3) . 2_765
N14 N13 C17 108.0(4) . .
C9 N20 N19 106.9(4) . .
C9 N20 Cd5 136.1(3) . 2_776
N19 N20 Cd5 111.9(3) . 2_776
N14 N15 N16 110.9(4) . .
N14 N15 Cd4 130.1(3) . 1_665
N16 N15 Cd4 116.6(3) . 1_665
C14 N21 N22 108.1(4) . .
N15 N14 N13 107.0(4) . .
N23 N22 N21 106.8(4) . .
C6 N8 N7 104.4(4) . .
C29 O3 Cd3 129.7(3) . 2_776
C29 O3 Cd5 83.9(3) . .
Cd3 O3 Cd5 96.38(10) 2_776 .
C29 O4 Cd5 99.5(3) . .
C41 O9 Cd1 153.8(3) . 2_765
C41 O9 Cd3 86.7(3) . 1_444
Cd1 O9 Cd3 107.63(11) 2_765 1_444
C38 O11 Cd2 130.5(3) . 2_665
C38 O11 Cd4 84.8(3) . 2_665
Cd2 O11 Cd4 109.55(11) 2_665 2_665
C32 O1 Cd1 156.7(3) . .
C38 O12 Cd4 99.5(3) . 2_665
C25 O6 Cd5 139.1(3) . 2_776
C32 O2 Cd2 106.8(3) . .
C41 O10 Cd3 97.7(3) . 1_444
C25 O5 Cd3 105.3(3) . .
C34 O8 Cd2 92.5(3) . .
C34 O7 Cd2 89.5(3) . .
Cd4 O2W H2WB 110.7 . .
Cd4 O2W H2WA 110.3 . .
H2WB O2W H2WA 108.3 . .
Cd5 O1W H1WB 109.1 . .
Cd5 O1W H1WA 109.6 . .
H1WB O1W H1WA 109.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.276(3) .
Cd1 O9 2.298(3) 2_765
Cd1 N1 2.300(4) .
Cd1 N7 2.318(4) 1_565
Cd1 N12 2.338(4) .
Cd1 N17 2.393(4) .
Cd2 O2 2.232(3) .
Cd2 O11 2.346(3) 2_665
Cd2 O8 2.349(3) .
Cd2 N9 2.359(4) .
Cd2 N3 2.374(4) .
Cd2 O7 2.407(4) .
Cd2 C34 2.707(5) .
Cd3 O5 2.221(3) .
Cd3 O10 2.254(3) 1_666
Cd3 N6 2.327(4) 2_866
Cd3 N18 2.362(4) 2_876
Cd3 O3 2.386(3) 2_776
Cd3 O9 2.481(3) 1_666
Cd3 C41 2.720(4) 1_666
Cd4 O12 2.248(3) 2_665
Cd4 N11 2.266(4) 2_765
Cd4 N4 2.289(4) .
Cd4 O2W 2.323(3) .
Cd4 N15 2.433(4) 1_445
Cd4 O11 2.576(3) 2_665
Cd4 C38 2.760(5) 2_665
Cd5 N20 2.234(4) 2_776
Cd5 O4 2.253(3) .
Cd5 N5 2.265(4) 1_465
Cd5 O1W 2.286(4) .
Cd5 O6 2.451(3) 2_776
Cd5 O3 2.602(3) .
C1 N2 1.327(6) .
C1 N4 1.347(6) .
C1 C2 1.473(7) .
C29 O3 1.257(5) .
C29 O4 1.277(5) .
C29 C28 1.497(6) .
C38 O11 1.250(5) .
C38 O12 1.272(5) .
C38 C37 1.505(6) .
C38 Cd4 2.760(5) 2_665
C27 C28 1.375(6) .
C27 C26 1.391(6) .
C27 H27A 0.9300 .
C41 O10 1.248(6) .
C41 O9 1.264(5) .
C41 C40 1.504(6) .
C41 Cd3 2.720(4) 1_444
C30 C31 1.396(6) .
C30 C28 1.397(6) .
C30 H30A 0.9300 .
C26 C33 1.391(6) .
C26 C25 1.491(6) .
C35 C36 1.387(6) .
C35 C42 1.393(6) .
C35 C34 1.504(6) .
C22 N12 1.325(5) .
C22 N11 1.339(6) .
C22 C21 1.483(6) .
C11 C12 1.375(7) .
C11 C10 1.390(7) .
C11 H11A 0.9300 .
C39 C40 1.390(6) .
C39 C37 1.393(6) .
C39 H39A 0.9300 .
C25 O6 1.262(6) .
C25 O5 1.271(6) .
C32 O1 1.245(6) .
C32 O2 1.251(6) .
C32 C31 1.508(6) .
C31 C33 1.383(6) .
C40 C42 1.376(6) .
C34 O8 1.245(6) .
C34 O7 1.258(6) .
C5 C4 1.339(8) .
C5 C7 1.343(7) .
C5 C6 1.478(7) .
C33 H33A 0.9300 .
C36 C37 1.375(6) .
C36 H36A 0.9300 .
C42 H42A 0.9300 .
C24 C23 1.395(7) .
C24 C18 1.398(7) .
C24 H24A 0.9300 .
C9 N20 1.337(6) .
C9 N17 1.338(6) .
C9 C10 1.455(7) .
C14 N24 1.331(6) .
C14 N21 1.339(6) .
C14 C13 1.463(7) .
C10 C16 1.392(6) .
C6 N8 1.326(6) .
C6 N5 1.337(6) .
C2 C8 1.333(7) .
C2 C3 1.370(8) .
C15 C16 1.372(7) .
C15 C13 1.394(7) .
C15 H15A 0.9300 .
C17 N16 1.337(6) .
C17 N13 1.346(6) .
C17 C18 1.451(7) .
C21 C23 1.376(7) .
C21 C20 1.393(7) .
C18 C19 1.379(7) .
C23 H23A 0.9300 .
C20 C19 1.387(7) .
C20 H20A 0.9300 .
C3 C4 1.371(8) .
C3 H3A 0.9300 .
C13 C12 1.382(7) .
C16 H16A 0.9300 .
C19 H19A 0.9300 .
C12 H12A 0.9300 .
C7 C8 1.389(7) .
C7 H7A 0.9300 .
C8 H8A 0.9300 .
C4 H4A 0.9300 .
N23 N22 1.288(6) .
N23 N24 1.344(6) .
N3 N1 1.308(5) .
N3 N4 1.331(5) .
N5 N6 1.333(5) .
N5 Cd5 2.265(4) 1_645
N2 N1 1.335(5) .
N18 N19 1.302(5) .
N18 N17 1.358(5) .
N18 Cd3 2.362(4) 2_876
N10 N9 1.296(5) .
N10 N11 1.346(5) .
N9 N12 1.360(5) .
N16 N15 1.351(6) .
N19 N20 1.346(5) .
N6 N7 1.302(5) .
N6 Cd3 2.327(4) 2_866
N7 N8 1.340(5) .
N7 Cd1 2.318(4) 1_545
N11 Cd4 2.266(4) 2_765
N13 N14 1.344(6) .
N20 Cd5 2.234(4) 2_776
N15 N14 1.301(6) .
N15 Cd4 2.433(4) 1_665
N21 N22 1.350(6) .
O3 Cd3 2.386(3) 2_776
O9 Cd1 2.298(3) 2_765
O9 Cd3 2.481(3) 1_444
O11 Cd2 2.346(3) 2_665
O11 Cd4 2.576(3) 2_665
O12 Cd4 2.248(3) 2_665
O6 Cd5 2.451(3) 2_776
O10 Cd3 2.254(3) 1_444
O2W H2WB 0.8709 .
O2W H2WA 0.8703 .
O1W H1WB 0.8525 .
O1W H1WA 0.8525 .
