#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/75/4117584.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_4117584
loop_
_publ_author_name
'Caleb A. Kent'
'Demin Liu'
'Thomas J. Meyer'
'Wenbin Lin'
_publ_section_title
;
 Amplified Luminescence Quenching of Phosphorescent Metal-Organic
 Frameworks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3991
_journal_page_last               3994
_journal_paper_doi               10.1021/ja211271m
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C56 H24 N13 O22.5 Ru2 Zn5'
_chemical_formula_weight         1767.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 92.760(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.1293(11)
_cell_length_b                   16.4835(10)
_cell_length_c                   24.9690(15)
_cell_measurement_reflns_used    321
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      47.29
_cell_measurement_theta_min      2.68
_cell_volume                     8686.2(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1919
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14711
_diffrn_reflns_theta_full        66.54
_diffrn_reflns_theta_max         66.54
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    4.816
_exptl_absorpt_correction_T_max  0.9098
_exptl_absorpt_correction_T_min  0.6445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             3476
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.774
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         14711
_refine_ls_number_restraints     380
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.1486
_refine_ls_R_factor_gt           0.0856
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0900P)²+0.0001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1957
_refine_ls_wR_factor_ref         0.2145
_reflns_number_gt                6455
_reflns_number_total             14711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja211271m_si_001.cif
_cod_data_source_block           RubPyZn
_cod_original_formula_sum        'C56 H24 N13 O22.50 Ru2 Zn5'
_cod_database_code               4117584
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
N4N N 1.0951(5) 0.6171(7) 0.0060(5) 0.065(4) Uani 1 1 d U
N3N N 1.0920(4) 1.1123(6) 0.4867(4) 0.042(2) Uani 1 1 d U
O16B O 1.1496(9) 0.6008(15) 0.1940(8) 0.267(13) Uani 1 1 d DU
O15B O 1.0953(8) 0.5439(8) 0.2509(7) 0.166(7) Uani 1 1 d DU
C8B C 1.0962(8) 0.5896(9) 0.2158(7) 0.164(8) Uani 1 1 d DU
O10B O 0.8664(5) 0.6382(6) -0.2121(3) 0.061(3) Uani 1 1 d U
C7B C 0.8662(8) 0.6309(10) -0.1622(6) 0.079(5) Uani 1 1 d U
O13B O 0.7232(4) 0.9546(6) 0.0445(4) 0.069(3) Uani 1 1 d U
C5B C 0.7549(7) 0.8965(9) 0.0242(6) 0.059(4) Uani 1 1 d U
O12B O 0.7081(5) 1.4285(7) 0.4269(6) 0.105(4) Uani 1 1 d U
C6B C 0.7553(9) 1.4020(11) 0.4519(9) 0.087(5) Uani 1 1 d U
O8B O 0.8848(7) 1.1531(6) 0.6510(5) 0.107(4) Uani 1 1 d DU
C1A C 0.9763(3) 0.8009(4) -0.0682(3) 0.047(3) Uani 1 1 d GU
C2A C 0.9657(4) 0.8156(4) -0.1227(3) 0.045(3) Uani 1 1 d GU
H2A H 0.9833 0.8617 -0.1384 0.054 Uiso 1 1 calc R
C3A C 0.9291(4) 0.7620(5) -0.1541(2) 0.053(4) Uani 1 1 d GU
H3A H 0.9219 0.7719 -0.1909 0.063 Uiso 1 1 calc R
C4A C 0.9030(4) 0.6938(5) -0.1309(3) 0.056(4) Uani 1 1 d GU
C5A C 0.9136(4) 0.6792(4) -0.0764(3) 0.055(4) Uani 1 1 d GU
H5A H 0.8960 0.6331 -0.0607 0.066 Uiso 1 1 calc R
N1A N 0.9503(3) 0.7327(5) -0.0450(2) 0.041(2) Uani 1 1 d GU
Ru1 Ru 0.97869(4) 1.22418(6) 0.45149(4) 0.0359(2) Uani 1 1 d U
C6A C 1.0142(3) 0.8491(4) -0.0327(2) 0.041(3) Uani 1 1 d GU
C7A C 1.0423(4) 0.9212(5) -0.0481(2) 0.050(3) Uani 1 1 d GU
H7A H 1.0390 0.9378 -0.0841 0.060 Uiso 1 1 calc R
C8A C 1.0754(3) 0.9686(4) -0.0102(3) 0.041(3) Uani 1 1 d GU
H8A H 1.0944 1.0174 -0.0205 0.049 Uiso 1 1 calc R
C9A C 1.0803(3) 0.9440(4) 0.0431(3) 0.046(3) Uani 1 1 d GU
C10A C 1.0522(3) 0.8719(4) 0.0585(2) 0.035(2) Uani 1 1 d GU
H10A H 1.0556 0.8553 0.0945 0.042 Uiso 1 1 calc R
N2A N 1.0192(3) 0.8245(3) 0.0205(3) 0.041(2) Uani 1 1 d GU
Ru2 Ru 0.97439(4) 0.71316(6) 0.03591(4) 0.0372(2) Uani 1 1 d U
C11A C 0.8995(3) 0.7830(5) 0.1220(3) 0.056(4) Uani 1 1 d GU
C12A C 0.8530(4) 0.8268(6) 0.1468(2) 0.080(6) Uani 1 1 d GU
H12A H 0.8531 0.8291 0.1845 0.096 Uiso 1 1 calc R
C13A C 0.8063(4) 0.8671(6) 0.1161(3) 0.081(6) Uani 1 1 d GU
H13A H 0.7748 0.8967 0.1329 0.098 Uiso 1 1 calc R
C14A C 0.8062(3) 0.8637(5) 0.0604(3) 0.052(3) Uani 1 1 d GU
C15A C 0.8527(3) 0.8199(5) 0.0356(2) 0.046(3) Uani 1 1 d GU
H15A H 0.8526 0.8176 -0.0020 0.055 Uiso 1 1 calc R
N3A N 0.8994(3) 0.7795(4) 0.0664(3) 0.037(2) Uani 1 1 d GU
Zn1 Zn 1.16070(8) 1.01280(11) 0.19259(6) 0.0442(4) Uani 1 1 d U
C16A C 0.9475(3) 0.7363(5) 0.1488(3) 0.042(3) Uani 1 1 d GDU
C17A C 0.9483(4) 0.7204(7) 0.2035(3) 0.098(7) Uani 1 1 d GDU
H17A H 0.9166 0.7422 0.2245 0.118 Uiso 1 1 calc R
C18A C 0.9958(5) 0.6722(7) 0.2273(2) 0.123(8) Uani 1 1 d GDU
H18A H 0.9962 0.6615 0.2642 0.147 Uiso 1 1 calc R
C19A C 1.0425(4) 0.6399(5) 0.1963(3) 0.114(7) Uani 1 1 d GDU
C20A C 1.0418(3) 0.6558(5) 0.1416(3) 0.062(4) Uani 1 1 d GDU
H20A H 1.0735 0.6340 0.1207 0.074 Uiso 1 1 calc R
N4A N 0.9943(3) 0.7040(5) 0.1179(2) 0.052(3) Uani 1 1 d GDU
Zn2 Zn 1.16284(8) 1.45850(11) 0.25448(7) 0.0476(5) Uani 1 1 d U
C21A C 0.9371(3) 1.2259(4) 0.3373(3) 0.036(2) Uani 1 1 d GU
C22A C 0.9351(3) 1.2070(5) 0.2830(2) 0.051(3) Uani 1 1 d GU
H22A H 0.9034 1.2293 0.2598 0.061 Uiso 1 1 calc R
C23A C 0.9802(4) 1.1551(5) 0.2630(2) 0.071(5) Uani 1 1 d GU
H23A H 0.9788 1.1423 0.2263 0.085 Uiso 1 1 calc R
C24A C 1.0271(3) 1.1220(4) 0.2973(3) 0.038(3) Uani 1 1 d GU
C25A C 1.0290(3) 1.1409(4) 0.3516(2) 0.035(3) Uani 1 1 d GU
H25A H 1.0608 1.1186 0.3748 0.042 Uiso 1 1 calc R
N5A N 0.9840(3) 1.1929(4) 0.3716(2) 0.035(2) Uani 1 1 d GU
Zn3 Zn 1.15863(8) 0.92871(11) 0.31354(7) 0.0504(5) Uani 1 1 d U
C26A C 0.8910(3) 1.2755(5) 0.3615(3) 0.049(3) Uani 1 1 d GU
C27A C 0.8385(4) 1.3106(6) 0.3349(2) 0.068(4) Uani 1 1 d GU
H27A H 0.8322 1.3045 0.2976 0.081 Uiso 1 1 calc R
C28A C 0.7954(3) 1.3548(5) 0.3635(4) 0.064(4) Uani 1 1 d GU
H28A H 0.7600 1.3786 0.3455 0.077 Uiso 1 1 calc R
C29A C 0.8048(3) 1.3640(5) 0.4186(4) 0.057(3) Uani 1 1 d GU
C30A C 0.8572(4) 1.3289(5) 0.4452(2) 0.051(3) Uani 1 1 d GU
H30A H 0.8636 1.3350 0.4825 0.061 Uiso 1 1 calc R
N6A N 0.9003(3) 1.2847(4) 0.4166(3) 0.044(2) Uani 1 1 d GU
Zn4 Zn 0.84914(7) 0.98016(10) 0.50407(7) 0.0412(4) Uani 1 1 d U
C31A C 1.0354(3) 1.3749(4) 0.4976(2) 0.037(2) Uani 1 1 d GU
C32A C 1.0727(4) 1.4442(4) 0.5030(2) 0.046(3) Uani 1 1 d GU
H32A H 1.0744 1.4732 0.5354 0.055 Uiso 1 1 calc R
C33A C 1.1074(4) 1.4705(4) 0.4604(3) 0.053(4) Uani 1 1 d GU
H33A H 1.1327 1.5173 0.4641 0.064 Uiso 1 1 calc R
C34A C 1.1049(4) 1.4276(4) 0.4124(3) 0.045(3) Uani 1 1 d GU
C35A C 1.0676(3) 1.3583(4) 0.4070(2) 0.038(3) Uani 1 1 d GU
H35A H 1.0658 1.3293 0.3746 0.045 Uiso 1 1 calc R
N7A N 1.0328(3) 1.3320(3) 0.4496(3) 0.045(2) Uani 1 1 d GU
Zn5 Zn 0.84313(9) 0.46656(12) 0.01023(8) 0.0603(5) Uani 1 1 d U
C36A C 0.9975(3) 1.3464(4) 0.5382(3) 0.040(3) Uani 1 1 d GU
C37A C 0.9899(4) 1.3843(4) 0.5872(3) 0.050(3) Uani 1 1 d GU
H37A H 1.0082 1.4354 0.5941 0.059 Uiso 1 1 calc R
C38A C 0.9551(4) 1.3466(5) 0.6260(2) 0.052(3) Uani 1 1 d GDU
H38A H 0.9499 1.3723 0.6592 0.062 Uiso 1 1 calc R
C39A C 0.9280(4) 1.2710(5) 0.6159(3) 0.062(4) Uani 1 1 d GDU
C40A C 0.9356(4) 1.2331(3) 0.5669(3) 0.055(3) Uani 1 1 d GDU
H40A H 0.9173 1.1820 0.5600 0.065 Uiso 1 1 calc R
N8A N 0.9704(3) 1.2707(4) 0.5281(2) 0.035(2) Uani 1 1 d GU
O1S O 1.2153(4) 1.1079(6) 0.1882(3) 0.054(2) Uani 1 1 d U
C9 C 0.9246(5) 1.1312(7) 0.4633(5) 0.033(2) Uani 1 1 d U
O1B O 1.1013(4) 1.0205(6) 0.3143(4) 0.060(3) Uani 1 1 d U
O3S O 1.2366(4) 0.9572(6) 0.3595(4) 0.063(3) Uani 1 1 d U
O2B O 1.0885(4) 1.0698(6) 0.2318(3) 0.054(2) Uani 1 1 d U
N1N N 0.8934(5) 1.0743(6) 0.4731(4) 0.045(2) Uani 1 1 d U
C3B C 1.1111(6) 0.9954(9) 0.0852(6) 0.051(3) Uani 1 1 d U
O6B O 1.1345(4) 1.4133(5) 0.3236(4) 0.050(2) Uani 1 1 d U
O3B O 1.1293(5) 1.0623(6) 0.0733(4) 0.065(3) Uani 1 1 d U
O14B O 0.7443(5) 0.8696(7) -0.0206(4) 0.072(3) Uani 1 1 d U
O5B O 1.1802(5) 1.5092(6) 0.3716(4) 0.087(4) Uani 1 1 d U
O4B O 1.1122(4) 0.9656(6) 0.1324(3) 0.059(2) Uani 1 1 d U
N2N N 0.8927(6) 0.5578(7) 0.0404(5) 0.061(3) Uani 1 1 d U
O2S O 1.1873(4) 0.9280(5) 0.2423(3) 0.049(2) Uani 1 1 d U
O2H O 0.7979(5) 0.5155(9) -0.0561(5) 0.117(5) Uani 1 1 d U
O4S O 0.8273(4) 1.0223(5) 0.5752(3) 0.048(2) Uani 1 1 d U
C45 C 0.9243(6) 0.6124(8) 0.0399(5) 0.044(3) Uani 1 1 d U
C46 C 1.0499(5) 1.1574(8) 0.4765(5) 0.036(2) Uani 1 1 d U
N1S N 1.2661(5) 1.2121(7) 0.1511(4) 0.060(3) Uani 1 1 d U
C63 C 1.2274(5) 0.9763(10) 0.4073(5) 0.057(4) Uani 1 1 d U
C65 C 1.0488(6) 0.6506(8) 0.0156(5) 0.052(3) Uani 1 1 d U
O6S O 1.2500 1.4836(8) 0.2500 0.074(5) Uani 1 2 d SU
C1B C 1.0760(6) 1.0649(8) 0.2780(5) 0.042(3) Uani 1 1 d U
C2B C 1.1421(6) 1.4544(8) 0.3656(5) 0.048(3) Uani 1 1 d U
C2S C 1.3071(8) 1.2281(10) 0.1992(6) 0.076(5) Uani 1 1 d U
C1S C 1.2228(6) 1.1529(9) 0.1493(6) 0.054(3) Uani 1 1 d U
C3S C 1.2749(11) 1.2639(10) 0.1045(7) 0.109(8) Uani 1 1 d U
O7B O 0.8837(12) 1.2577(10) 0.7007(5) 0.230(11) Uani 1 1 d DU
O11B O 0.7663(6) 1.4040(9) 0.5002(6) 0.121(5) Uani 1 1 d U
C4B C 0.8934(8) 1.2264(8) 0.6558(5) 0.074(4) Uani 1 1 d DU
O9B O 0.8362(8) 0.5802(10) -0.1395(5) 0.170(8) Uani 1 1 d U
O1H O 0.2711(18) 0.542(2) 0.3487(14) 0.41(2) Uiso 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 0.0181 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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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
C65 N4N Zn5 163.3(12) . 3_765
C46 N3N Zn4 168.1(10) . 3_776
C8B O15B Zn2 117.1(15) . 1_545
O15B C8B O16B 117.2(17) . .
O15B C8B C19A 125.4(16) . .
O16B C8B C19A 117.3(13) . .
C7B O10B Zn2 115.8(10) . 3_775
O9B C7B O10B 124.1(14) . .
O9B C7B C4A 120.5(13) . .
O10B C7B C4A 115.3(12) . .
C5B O13B Zn4 108.8(9) . 2_655
O14B C5B O13B 123.9(13) . .
O14B C5B C14A 121.8(13) . .
O13B C5B C14A 114.3(13) . .
C6B O12B Zn5 99.5(12) . 2_665
O11B C6B O12B 127.1(17) . .
O11B C6B C29A 117.0(17) . .
O12B C6B C29A 115.9(18) . .
O11B C6B Zn5 75.0(10) . 2_665
O12B C6B Zn5 52.2(8) . 2_665
C29A C6B Zn5 167.8(15) . 2_665
C4B O8B Zn3 137.3(10) . 3_776
C2A C1A N1A 120.0 . .
C2A C1A C6A 125.2(6) . .
N1A C1A C6A 114.7(6) . .
C3A C2A C1A 120.0 . .
C2A C3A C4A 120.0 . .
C5A C4A C3A 120.0 . .
C5A C4A C7B 116.6(8) . .
C3A C4A C7B 123.3(8) . .
C4A C5A N1A 120.0 . .
C5A N1A C1A 120.0 . .
C5A N1A Ru2 123.4(4) . .
C1A N1A Ru2 116.5(4) . .
C9 Ru1 C46 87.5(5) . .
C9 Ru1 N5A 90.5(4) . .
C46 Ru1 N5A 95.3(4) . .
C9 Ru1 N8A 94.3(4) . .
C46 Ru1 N8A 90.7(4) . .
N5A Ru1 N8A 172.5(3) . .
C9 Ru1 N6A 88.8(4) . .
C46 Ru1 N6A 172.5(4) . .
N5A Ru1 N6A 78.2(3) . .
N8A Ru1 N6A 96.1(3) . .
C9 Ru1 N7A 171.5(4) . .
C46 Ru1 N7A 94.1(4) . .
N5A Ru1 N7A 97.7(3) . .
N8A Ru1 N7A 77.3(3) . .
N6A Ru1 N7A 90.5(3) . .
C7A C6A N2A 120.0 . .
C7A C6A C1A 123.0(6) . .
N2A C6A C1A 116.8(6) . .
C6A C7A C8A 120.0 . .
C7A C8A C9A 120.0 . .
C10A C9A C8A 120.0 . .
C10A C9A C3B 118.3(8) . .
C8A C9A C3B 121.6(8) . .
C9A C10A N2A 120.0 . .
C10A N2A C6A 120.0 . .
C10A N2A Ru2 125.5(4) . .
C6A N2A Ru2 114.5(4) . .
C65 Ru2 C45 90.5(5) . .
C65 Ru2 N4A 95.1(4) . .
C45 Ru2 N4A 88.4(4) . .
C65 Ru2 N1A 89.6(4) . .
C45 Ru2 N1A 94.2(4) . .
N4A Ru2 N1A 174.6(3) . .
C65 Ru2 N3A 173.6(4) . .
C45 Ru2 N3A 90.2(4) . .
N4A Ru2 N3A 78.6(3) . .
N1A Ru2 N3A 96.7(3) . .
C65 Ru2 N2A 92.2(5) . .
C45 Ru2 N2A 171.0(4) . .
N4A Ru2 N2A 99.9(3) . .
N1A Ru2 N2A 77.3(3) . .
N3A Ru2 N2A 88.0(3) . .
C12A C11A N3A 120.0 . .
C12A C11A C16A 125.2(6) . .
N3A C11A C16A 114.7(6) . .
C13A C12A C11A 120.0 . .
C12A C13A C14A 120.0 . .
C15A C14A C13A 120.0 . .
C15A C14A C5B 115.5(8) . .
C13A C14A C5B 124.2(8) . .
C14A C15A N3A 120.0 . .
C15A N3A C11A 120.0 . .
C15A N3A Ru2 125.3(4) . .
C11A N3A Ru2 114.7(4) . .
O2S Zn1 O4B 109.5(4) . .
O2S Zn1 O1S 117.5(4) . .
O4B Zn1 O1S 124.7(4) . .
O2S Zn1 O2B 102.8(3) . .
O4B Zn1 O2B 100.0(4) . .
O1S Zn1 O2B 96.5(4) . .
C17A C16A N4A 120.0 . .
C17A C16A C11A 122.8(6) . .
N4A C16A C11A 117.2(6) . .
C16A C17A C18A 120.0 . .
C19A C18A C17A 120.0 . .
C18A C19A C20A 120.0 . .
C18A C19A C8B 126.2(9) . .
C20A C19A C8B 113.8(9) . .
C19A C20A N4A 120.0 . .
C20A N4A C16A 120.0 . .
C20A N4A Ru2 124.8(4) . .
C16A N4A Ru2 113.9(4) . .
O6S Zn2 O10B 114.8(4) . 3_775
O6S Zn2 O6B 117.7(3) . .
O10B Zn2 O6B 93.5(4) 3_775 .
O6S Zn2 O15B 122.4(6) . 1_565
O10B Zn2 O15B 109.7(5) 3_775 1_565
O6B Zn2 O15B 93.4(6) . 1_565
C22A C21A N5A 120.0 . .
C22A C21A C26A 123.5(5) . .
N5A C21A C26A 116.4(5) . .
C21A C22A C23A 120.0 . .
C24A C23A C22A 120.0 . .
C25A C24A C23A 120.0 . .
C25A C24A C1B 117.9(7) . .
C23A C24A C1B 122.1(7) . .
C24A C25A N5A 120.0 . .
C25A N5A C21A 120.0 . .
C25A N5A Ru1 124.7(3) . .
C21A N5A Ru1 115.2(3) . .
O8B Zn3 O2S 128.4(4) 3_776 .
O8B Zn3 O1B 103.7(5) 3_776 .
O2S Zn3 O1B 103.9(4) . .
O8B Zn3 O3S 107.7(5) 3_776 .
O2S Zn3 O3S 104.1(4) . .
O1B Zn3 O3S 107.8(4) . .
C27A C26A N6A 120.0 . .
C27A C26A C21A 125.5(6) . .
N6A C26A C21A 114.4(6) . .
C26A C27A C28A 120.0 . .
C29A C28A C27A 120.0 . .
C28A C29A C30A 120.0 . .
C28A C29A C6B 121.5(11) . .
C30A C29A C6B 118.0(11) . .
C29A C30A N6A 120.0 . .
C30A N6A C26A 120.0 . .
C30A N6A Ru1 124.2(4) . .
C26A N6A Ru1 115.7(4) . .
O13B Zn4 N3N 112.1(4) 2_655 3_776
O13B Zn4 O4S 115.1(4) 2_655 .
N3N Zn4 O4S 109.8(4) 3_776 .
O13B Zn4 N1N 107.2(4) 2_655 .
N3N Zn4 N1N 110.0(4) 3_776 .
O4S Zn4 N1N 102.1(4) . .
C32A C31A N7A 120.0 . .
C32A C31A C36A 123.1(5) . .
N7A C31A C36A 116.9(6) . .
C31A C32A C33A 120.0 . .
C32A C33A C34A 120.0 . .
C35A C34A C33A 120.0 . .
C35A C34A C2B 118.7(7) . .
C33A C34A C2B 121.3(7) . .
N7A C35A C34A 120.0 . .
C35A N7A C31A 120.0 . .
C35A N7A Ru1 125.8(4) . .
C31A N7A Ru1 114.0(4) . .
N4N Zn5 N2N 105.7(5) 3_765 .
N4N Zn5 O2H 113.7(6) 3_765 .
N2N Zn5 O2H 103.2(5) . .
N4N Zn5 O12B 109.1(5) 3_765 2_645
N2N Zn5 O12B 103.5(5) . 2_645
O2H Zn5 O12B 120.0(5) . 2_645
N4N Zn5 C6B 110.3(5) 3_765 2_645
N2N Zn5 C6B 127.3(6) . 2_645
O2H Zn5 C6B 96.2(6) . 2_645
O12B Zn5 C6B 28.3(6) 2_645 2_645
C37A C36A N8A 120.0 . .
C37A C36A C31A 125.4(5) . .
N8A C36A C31A 114.4(5) . .
C36A C37A C38A 120.0 . .
C39A C38A C37A 120.0 . .
C38A C39A C40A 120.0 . .
C38A C39A C4B 122.7(7) . .
C40A C39A C4B 117.2(7) . .
C39A C40A N8A 120.0 . .
C40A N8A C36A 120.0 . .
C40A N8A Ru1 123.2(4) . .
C36A N8A Ru1 116.6(4) . .
C1S O1S Zn1 128.6(9) . .
N1N C9 Ru1 176.3(11) . .
C1B O1B Zn3 133.4(8) . .
C63 O3S Zn3 116.0(8) . .
C1B O2B Zn1 128.7(9) . .
C9 N1N Zn4 168.7(10) . .
O3B C3B O4B 125.9(13) . .
O3B C3B C9A 118.9(13) . .
O4B C3B C9A 115.1(12) . .
C2B O6B Zn2 119.3(8) . .
C3B O4B Zn1 123.1(9) . .
C45 N2N Zn5 156.8(12) . .
Zn3 O2S Zn1 119.9(4) . .
C63 O4S Zn4 125.1(9) 3_776 .
N2N C45 Ru2 175.4(12) . .
N3N C46 Ru1 172.8(11) . .
C1S N1S C3S 120.9(12) . .
C1S N1S C2S 122.3(12) . .
C3S N1S C2S 116.8(12) . .
O4S C63 O3S 121.3(12) 3_776 .
N4N C65 Ru2 175.3(13) . .
Zn2 O6S Zn2 154.8(8) . 2_755
O2B C1B O1B 128.6(12) . .
O2B C1B C24A 117.1(11) . .
O1B C1B C24A 114.1(10) . .
O5B C2B O6B 124.3(12) . .
O5B C2B C34A 119.4(12) . .
O6B C2B C34A 116.1(11) . .
O1S C1S N1S 121.6(13) . .
O8B C4B O7B 117.4(12) . .
O8B C4B C39A 120.3(11) . .
O7B C4B C39A 120.6(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N4N C65 1.160(15) .
N4N Zn5 1.954(11) 3_765
N3N C46 1.177(14) .
N3N Zn4 1.973(11) 3_776
O16B C8B 1.289(16) .
O15B C8B 1.157(15) .
O15B Zn2 2.003(13) 1_545
C8B C19A 1.467(13) .
O10B C7B 1.253(16) .
O10B Zn2 1.995(9) 3_775
C7B O9B 1.207(17) .
C7B C4A 1.495(15) .
O13B C5B 1.286(17) .
O13B Zn4 1.951(8) 2_655
C5B O14B 1.216(17) .
C5B C14A 1.480(14) .
O12B C6B 1.23(2) .
O12B Zn5 2.049(11) 2_665
C6B O11B 1.22(2) .
C6B C29A 1.502(16) .
C6B Zn5 2.559(15) 2_665
O8B C4B 1.228(13) .
O8B Zn3 1.878(10) 3_776
C1A C2A 1.3900 .
C1A N1A 1.3900 .
C1A C6A 1.410(7) .
C2A C3A 1.3900 .
C3A C4A 1.3900 .
C4A C5A 1.3900 .
C5A N1A 1.3900 .
N1A Ru2 2.085(5) .
Ru1 C9 1.943(12) .
Ru1 C46 1.943(13) .
Ru1 N5A 2.069(5) .
Ru1 N8A 2.076(5) .
Ru1 N6A 2.087(5) .
Ru1 N7A 2.115(5) .
C6A C7A 1.3900 .
C6A N2A 1.3900 .
C7A C8A 1.3900 .
C8A C9A 1.3900 .
C9A C10A 1.3900 .
C9A C3B 1.476(14) .
C10A N2A 1.3900 .
N2A Ru2 2.109(5) .
Ru2 C65 1.967(13) .
Ru2 C45 1.975(14) .
Ru2 N4A 2.075(5) .
Ru2 N3A 2.098(5) .
C11A C12A 1.3900 .
C11A N3A 1.3900 .
C11A C16A 1.416(7) .
C12A C13A 1.3900 .
C13A C14A 1.3900 .
C14A C15A 1.3900 .
C15A N3A 1.3900 .
Zn1 O2S 1.936(9) .
Zn1 O4B 1.941(8) .
Zn1 O1S 1.952(9) .
Zn1 O2B 2.077(8) .
C16A C17A 1.3900 .
C16A N4A 1.3900 .
C17A C18A 1.3900 .
C18A C19A 1.3900 .
C19A C20A 1.3900 .
C20A N4A 1.3900 .
Zn2 O6S 1.896(3) .
Zn2 O10B 1.995(9) 3_775
Zn2 O6B 1.998(8) .
Zn2 O15B 2.003(13) 1_565
C21A C22A 1.3900 .
C21A N5A 1.3900 .
C21A C26A 1.428(7) .
C22A C23A 1.3900 .
C23A C24A 1.3900 .
C24A C25A 1.3900 .
C24A C1B 1.496(13) .
C25A N5A 1.3900 .
Zn3 O8B 1.878(10) 3_776
Zn3 O2S 1.906(8) .
Zn3 O1B 1.939(9) .
Zn3 O3S 2.017(10) .
C26A C27A 1.3900 .
C26A N6A 1.3900 .
C27A C28A 1.3900 .
C28A C29A 1.3900 .
C29A C30A 1.3900 .
C30A N6A 1.3900 .
Zn4 O13B 1.951(8) 2_655
Zn4 N3N 1.974(11) 3_776
Zn4 O4S 1.982(8) .
Zn4 N1N 1.987(11) .
C31A C32A 1.3900 .
C31A N7A 1.3900 .
C31A C36A 1.405(7) .
C32A C33A 1.3900 .
C33A C34A 1.3900 .
C34A C35A 1.3900 .
C34A C2B 1.507(12) .
C35A N7A 1.3900 .
Zn5 N4N 1.954(11) 3_765
Zn5 N2N 1.962(12) .
Zn5 O2H 2.039(12) .
Zn5 O12B 2.049(11) 2_645
Zn5 C6B 2.559(15) 2_645
C36A C37A 1.3900 .
C36A N8A 1.3900 .
C37A C38A 1.3900 .
C38A C39A 1.3900 .
C39A C40A 1.3900 .
C39A C4B 1.462(11) .
C40A N8A 1.3900 .
O1S C1S 1.238(15) .
C9 N1N 1.178(14) .
O1B C1B 1.264(14) .
O3S C63 1.260(15) .
O2B C1B 1.197(14) .
C3B O3B 1.210(15) .
C3B O4B 1.276(16) .
O6B C2B 1.253(15) .
O5B C2B 1.214(14) .
N2N C45 1.121(15) .
O4S C63 1.256(12) 3_776
N1S C1S 1.337(16) .
N1S C3S 1.463(18) .
N1S C2S 1.471(17) .
C63 O4S 1.256(12) 3_776
O6S Zn2 1.896(3) 2_755
O7B C4B 1.261(13) .
