#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:21:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179478 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/75/4337575.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_4337575
loop_
_publ_author_name
'Whittington, Christi L.'
'Wojtas, Lukasz'
'Larsen, Randy W.'
_publ_section_title
;
 Ruthenium(II) tris(2,2'-bipyridine)-templated zinc(II)
 1,3,5-tris(4-carboxyphenyl)benzene metal organic frameworks: structural
 characterization and photophysical properties.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              160
_journal_page_last               166
_journal_paper_doi               10.1021/ic402614w
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C264 H156 N8 O71.33 Ru1.33 Zn12'
_chemical_formula_weight         5500.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                90.00
_cell_formula_units_Z            1
_cell_length_a                   17.2270(5)
_cell_length_b                   23.5944(8)
_cell_length_c                   23.7271(6)
_cell_measurement_temperature    228(2)
_cell_volume                     9644.1(5)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_publication_material  'APEX2 (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008); OLEX2 (2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      228(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'BRUKER SMART APEXII CCD'
_diffrn_measurement_method       'omega 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  0.0922
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42173
_diffrn_reflns_theta_full        65.64
_diffrn_reflns_theta_max         65.64
_diffrn_reflns_theta_min         4.53
_exptl_absorpt_coefficient_mu    1.677
_exptl_absorpt_correction_T_max  0.9360
_exptl_absorpt_correction_T_min  0.6603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.947
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2785
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         8304
_refine_ls_number_restraints     233
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0773
_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)+(0.1346P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2142
_refine_ls_wR_factor_ref         0.2353
_reflns_number_gt                4862
_reflns_number_total             8304
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402614w_si_002.cif
_cod_data_source_block           RWLC-2
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4337575
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.88824(5) 0.7500 0.18756(4) 0.0487(3) Uani 1 2 d S . .
Zn2 Zn 0.50037(3) 0.32867(3) 0.61003(3) 0.0516(2) Uani 1 1 d . . .
C1 C 0.6588(3) 0.3333(3) 0.5911(2) 0.0550(14) Uani 1 1 d . . .
C2 C 0.7294(3) 0.3553(3) 0.5614(2) 0.0547(13) Uani 1 1 d . . .
C3 C 0.8004(3) 0.3586(3) 0.5896(3) 0.079(2) Uani 1 1 d . . .
H3 H 0.8040 0.3462 0.6271 0.095 Uiso 1 1 calc R . .
C4 C 0.8648(3) 0.3799(3) 0.5632(3) 0.076(2) Uani 1 1 d . . .
H4 H 0.9115 0.3826 0.5835 0.091 Uiso 1 1 calc R . .
C5 C 0.8635(3) 0.3974(3) 0.5083(2) 0.0576(14) Uani 1 1 d . . .
C6 C 0.7922(3) 0.3951(3) 0.4803(3) 0.080(2) Uani 1 1 d . . .
H6 H 0.7890 0.4071 0.4426 0.097 Uiso 1 1 calc R . .
C7 C 0.7254(3) 0.3751(3) 0.5075(3) 0.076(2) Uani 1 1 d . . .
H7 H 0.6776 0.3753 0.4885 0.092 Uiso 1 1 calc R . .
C8 C 0.9342(3) 0.4189(3) 0.4789(2) 0.0569(14) Uani 1 1 d . . .
C9 C 1.0074(3) 0.4008(3) 0.4968(2) 0.0644(16) Uani 1 1 d . . .
H9 H 1.0113 0.3741 0.5260 0.077 Uiso 1 1 calc R . .
C10 C 1.0750(3) 0.4219(3) 0.4716(2) 0.0632(16) Uani 1 1 d D . .
C11 C 1.0681(3) 0.4587(3) 0.4261(2) 0.0685(18) Uani 1 1 d . . .
H11 H 1.1131 0.4712 0.4075 0.082 Uiso 1 1 calc R . .
C12 C 0.9952(3) 0.4776(3) 0.4075(2) 0.0635(16) Uani 1 1 d . . .
C13 C 0.9296(3) 0.4571(3) 0.4348(2) 0.0629(16) Uani 1 1 d . . .
H13 H 0.8805 0.4695 0.4229 0.076 Uiso 1 1 calc R . .
C14 C 0.9888(3) 0.5187(3) 0.3610(2) 0.0626(16) Uani 1 1 d . . .
C15 C 0.9339(3) 0.5610(3) 0.3623(2) 0.0624(16) Uani 1 1 d . . .
H15 H 0.8997 0.5628 0.3931 0.075 Uiso 1 1 calc R . .
C16 C 0.9272(3) 0.6013(3) 0.3200(2) 0.0621(15) Uani 1 1 d . . .
H16 H 0.8899 0.6303 0.3225 0.074 Uiso 1 1 calc R . .
C17 C 0.9769(3) 0.5979(3) 0.2734(2) 0.0659(17) Uani 1 1 d . . .
C18 C 1.0309(3) 0.5547(4) 0.2714(3) 0.087(2) Uani 1 1 d . . .
H18 H 1.0633 0.5512 0.2397 0.105 Uiso 1 1 calc R . .
C19 C 1.0380(3) 0.5168(4) 0.3146(3) 0.088(2) Uani 1 1 d . . .
H19 H 1.0769 0.4890 0.3130 0.105 Uiso 1 1 calc R . .
C20 C 0.9686(3) 0.6416(4) 0.2269(2) 0.0683(19) Uani 1 1 d . . .
C21A C 1.1564(10) 0.4141(8) 0.4936(12) 0.048(5) Uani 0.50 1 d PDU . 1
C21B C 1.1482(9) 0.3948(8) 0.4936(12) 0.050(5) Uani 0.50 1 d PDU . 2
C22A C 1.2165(11) 0.4530(8) 0.4915(13) 0.059(4) Uani 0.50 1 d PDU . 1
H22A H 1.2075 0.4885 0.4747 0.071 Uiso 0.50 1 calc PR . 1
C22B C 1.2122(12) 0.4300(8) 0.4930(14) 0.069(6) Uani 0.50 1 d PDU . 2
H22B H 1.2075 0.4657 0.4759 0.083 Uiso 0.50 1 calc PR . 2
C23A C 1.2895(10) 0.4414(6) 0.5132(10) 0.061(4) Uani 0.50 1 d PDU . 1
H23A H 1.3286 0.4691 0.5122 0.073 Uiso 0.50 1 calc PR . 1
C23B C 1.2829(10) 0.4153(8) 0.5165(10) 0.061(5) Uani 0.50 1 d PDU . 2
H23B H 1.3261 0.4392 0.5120 0.074 Uiso 0.50 1 calc PR . 2
C24A C 1.3045(10) 0.3889(6) 0.5363(8) 0.052(4) Uani 0.50 1 d PDU . 1
C24B C 1.2900(9) 0.3655(7) 0.5463(9) 0.060(5) Uani 0.50 1 d PDU . 2
C25A C 1.2471(8) 0.3486(7) 0.5333(7) 0.068(5) Uani 0.50 1 d PD . 1
H25A H 1.2581 0.3118 0.5460 0.082 Uiso 0.50 1 calc PR . 1
C25B C 1.2249(8) 0.3319(7) 0.5501(6) 0.061(4) Uani 0.50 1 d PD . 2
H25B H 1.2283 0.2977 0.5704 0.073 Uiso 0.50 1 calc PR . 2
C26A C 1.1730(8) 0.3601(8) 0.5123(9) 0.062(4) Uani 0.50 1 d PDU . 1
H26A H 1.1352 0.3314 0.5108 0.074 Uiso 0.50 1 calc PR . 1
C26B C 1.1546(8) 0.3460(8) 0.5252(8) 0.059(4) Uani 0.50 1 d PDU . 2
H26B H 1.1113 0.3223 0.5299 0.071 Uiso 0.50 1 calc PR . 2
C27A C 1.3853(15) 0.3759(10) 0.5594(7) 0.057(4) Uani 0.50 1 d PU . 1
C27B C 1.3604(9) 0.3483(12) 0.5775(7) 0.061(4) Uani 0.50 1 d PU . 2
O1 O 0.6672(2) 0.3109(2) 0.63782(17) 0.0739(12) Uani 1 1 d . . .
O2 O 0.5946(2) 0.3394(2) 0.56577(16) 0.0668(11) Uani 1 1 d . . .
O3 O 0.9333(2) 0.6864(2) 0.23765(15) 0.0678(11) Uani 1 1 d . . .
O4 O 1.0001(2) 0.6273(2) 0.18013(17) 0.0809(14) Uani 1 1 d . . .
O5A O 1.4326(6) 0.4141(5) 0.5661(5) 0.089(4) Uani 0.50 1 d P . 1
O5B O 1.4245(8) 0.3690(12) 0.5609(6) 0.090(5) Uani 0.50 1 d P . 2
O6A O 1.3980(9) 0.3251(5) 0.5720(5) 0.068(3) Uani 0.50 1 d P . 1
O6B O 1.3566(5) 0.3171(5) 0.6194(4) 0.086(3) Uani 0.50 1 d P . 2
O7 O 0.7951(3) 0.7500 0.2438(2) 0.0790(19) Uani 1 2 d SD . .
O8 O 0.5070(2) 0.2500 0.63990(18) 0.0492(12) Uani 1 2 d S . .
H8 H 0.4728 0.2500 0.6652 0.059 Uiso 1 2 calc SR . .
C31 C 0.7145(13) 0.2696(15) 0.3293(10) 0.095(14) Uiso 0.17 1 d PD A -1
H31 H 0.7283 0.2788 0.2921 0.114 Uiso 0.17 1 calc PR A -1
C32 C 0.7701(11) 0.254(3) 0.3685(13) 0.142(17) Uiso 0.17 1 d PD A -1
H32 H 0.8218 0.2484 0.3568 0.170 Uiso 0.17 1 calc PR A -1
C33 C 0.7509(16) 0.246(5) 0.4243(13) 0.17(2) Uiso 0.17 1 d PD A -1
H33 H 0.7896 0.2371 0.4509 0.209 Uiso 0.17 1 calc PR A -1
C34 C 0.6736(16) 0.250(3) 0.4409(9) 0.134(15) Uiso 0.17 1 d PD A -1
H34 H 0.6594 0.2438 0.4787 0.161 Uiso 0.17 1 calc PR A -1
C35 C 0.6179(10) 0.2632(14) 0.4008(9) 0.101(14) Uiso 0.17 1 d PD A -1
C36 C 0.5347(10) 0.2717(14) 0.4117(11) 0.113(17) Uiso 0.17 1 d PD A -1
C37 C 0.5005(14) 0.258(2) 0.4629(11) 0.086(12) Uiso 0.17 1 d PD A -1
H37 H 0.5306 0.2453 0.4934 0.103 Uiso 0.17 1 calc PR A -1
C38 C 0.4205(14) 0.263(2) 0.4675(12) 0.103(15) Uiso 0.17 1 d PD A -1
H38 H 0.3945 0.2475 0.4987 0.123 Uiso 0.17 1 calc PR A -1
C39 C 0.3790(11) 0.2916(16) 0.4260(14) 0.087(12) Uiso 0.17 1 d PD A -1
H39 H 0.3257 0.2990 0.4304 0.104 Uiso 0.17 1 calc PR A -1
C40 C 0.4186(18) 0.309(3) 0.3778(17) 0.15(3) Uiso 0.17 1 d PD A -1
H40 H 0.3912 0.3283 0.3494 0.184 Uiso 0.17 1 calc PR A -1
C41 C 0.544(3) 0.1793(15) 0.288(3) 0.26(3) Uiso 0.17 1 d PDU A -1
H41 H 0.5863 0.1770 0.3133 0.316 Uiso 0.17 1 calc PR A -1
C42 C 0.510(3) 0.1304(10) 0.267(2) 0.18(3) Uiso 0.17 1 d PDU A -1
H42 H 0.5313 0.0949 0.2764 0.211 Uiso 0.17 1 calc PR A -1
C43 C 0.445(2) 0.1334(11) 0.2331(19) 0.106(16) Uiso 0.17 1 d PD A -1
H43 H 0.4217 0.1002 0.2191 0.127 Uiso 0.17 1 calc PR A -1
C44 C 0.4148(18) 0.1862(16) 0.2199(15) 0.127(19) Uiso 0.17 1 d PDU A -1
H44 H 0.3708 0.1890 0.1966 0.152 Uiso 0.17 1 calc PR A -1
C45 C 0.449(2) 0.2351(10) 0.2410(14) 0.20(2) Uiso 0.17 1 d PDU A -1
C46 C 0.4203(14) 0.2922(9) 0.2282(9) 0.16(2) Uiso 0.17 1 d PDU A -1
C47 C 0.3518(14) 0.3051(11) 0.2002(12) 0.068(9) Uiso 0.17 1 d PDU A -1
H47 H 0.3181 0.2759 0.1887 0.082 Uiso 0.17 1 calc PR A -1
C48 C 0.3333(16) 0.3615(13) 0.1894(15) 0.121(16) Uiso 0.17 1 d PDU A -1
H48 H 0.2891 0.3708 0.1681 0.145 Uiso 0.17 1 calc PR A -1
C49 C 0.3813(19) 0.4035(9) 0.2106(16) 0.108(16) Uiso 0.17 1 d PD A -1
H49 H 0.3687 0.4417 0.2042 0.130 Uiso 0.17 1 calc PR A -1
C50 C 0.447(2) 0.3903(10) 0.241(2) 0.16(3) Uiso 0.17 1 d PD A -1
H50 H 0.4787 0.4188 0.2568 0.190 Uiso 0.17 1 calc PR A -1
C51 C 0.622(2) 0.2890(13) 0.1775(14) 0.112(17) Uiso 0.17 1 d PD A -1
H51 H 0.5885 0.2576 0.1756 0.134 Uiso 0.17 1 calc PR A -1
C52 C 0.672(2) 0.3012(15) 0.1335(11) 0.17(3) Uiso 0.17 1 d PD A -1
H52 H 0.6716 0.2786 0.1009 0.199 Uiso 0.17 1 calc PR A -1
C53 C 0.7243(19) 0.3463(16) 0.1370(12) 0.086(13) Uiso 0.17 1 d PD A -1
H53 H 0.7622 0.3523 0.1091 0.103 Uiso 0.17 1 calc PR A -1
C54 C 0.7179(19) 0.3821(12) 0.1832(14) 0.13(2) Uiso 0.17 1 d PD A -1
H54 H 0.7481 0.4152 0.1848 0.153 Uiso 0.17 1 calc PR A -1
C55 C 0.6677(16) 0.3698(11) 0.2271(9) 0.102(15) Uiso 0.17 1 d PD A -1
C56 C 0.6607(19) 0.4041(11) 0.2785(10) 0.16(3) Uiso 0.17 1 d PD A -1
C57 C 0.7069(17) 0.4505(14) 0.2908(12) 0.083(12) Uiso 0.17 1 d PD A -1
H57 H 0.7457 0.4620 0.2655 0.099 Uiso 0.17 1 calc PR A -1
C58 C 0.696(2) 0.4799(14) 0.3408(15) 0.102(16) Uiso 0.17 1 d PD A -1
H58 H 0.7301 0.5087 0.3518 0.122 Uiso 0.17 1 calc PR A -1
C59 C 0.632(2) 0.4657(14) 0.3741(14) 0.14(2) Uiso 0.17 1 d PD A -1
H59 H 0.6138 0.4911 0.4016 0.168 Uiso 0.17 1 calc PR A -1
C60 C 0.596(2) 0.4136(14) 0.3664(14) 0.117(17) Uiso 0.17 1 d PD A -1
H60 H 0.5680 0.3965 0.3956 0.140 Uiso 0.17 1 calc PR A -1
N31 N 0.6396(10) 0.2713(9) 0.3465(8) 0.112(14) Uiso 0.17 1 d PD A -1
N32 N 0.4953(15) 0.2989(14) 0.3707(10) 0.082(9) Uiso 0.17 1 d PD A -1
N33 N 0.515(2) 0.2308(9) 0.2728(19) 0.18(2) Uiso 0.17 1 d PDU A -1
N34 N 0.4655(13) 0.3351(11) 0.2472(12) 0.096(11) Uiso 0.17 1 d PD A -1
N35 N 0.6219(17) 0.3235(14) 0.2233(9) 0.113(14) Uiso 0.17 1 d PD A -1
N36 N 0.6038(18) 0.3880(7) 0.3151(15) 0.117(14) Uiso 0.17 1 d PD A -1
Ru1 Ru 0.5581(3) 0.3094(2) 0.29553(17) 0.0974(12) Uani 0.17 1 d PD A -1
O11 O 0.7700(8) 0.3692(6) 0.2245(6) 0.080(4) Uiso 0.33 1 d P B 2
O12 O 0.5271(9) 0.4023(7) 0.3743(7) 0.096(4) Uiso 0.33 1 d P C 2
C1A C 0.7492(10) 0.8311(6) 0.3005(6) 0.073(4) Uiso 0.50 1 d PD . .
C1B C 0.7460(10) 0.8023(6) 0.2512(6) 0.104(5) Uiso 0.50 1 d PD . .
O5 O 0.719(2) 0.8626(15) 0.2698(14) 0.067(8) Uiso 0.13 1 d P . .
O6 O 0.7197(17) 0.8196(12) 0.3060(11) 0.109(9) Uiso 0.25 1 d P . .
O9 O 0.510(2) 0.3892(17) 0.4347(16) 0.117(11) Uiso 0.17 1 d P C 2
O10 O 0.573(2) 0.4670(15) 0.4094(15) 0.105(10) Uiso 0.17 1 d P D 2
O14 O 0.698(4) 0.443(3) 0.333(3) 0.21(3) Uiso 0.17 1 d P E 2
O16 O 0.717(3) 0.510(2) 0.3357(19) 0.141(14) Uiso 0.17 1 d P E 2
O18 O 0.681(3) 0.835(2) 0.253(2) 0.114(15) Uiso 0.13 1 d P . .
O13 O 0.701(3) 0.369(3) 0.157(3) 0.079(15) Uiso 0.08 1 d P F 2
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'
Ru Ru 0.0552 3.2960 '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'
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
O3 Zn1 O3 93.2(3) 8_575 .
O3 Zn1 O7 85.44(16) 8_575 .
O3 Zn1 O7 85.44(16) . .
O3 Zn1 O1 174.81(17) 8_575 2_664
O3 Zn1 O1 89.78(19) . 2_664
O7 Zn1 O1 90.60(16) . 2_664
O3 Zn1 O1 89.79(19) 8_575 7_765
O3 Zn1 O1 174.81(17) . 7_765
O7 Zn1 O1 90.60(16) . 7_765
O1 Zn1 O1 86.9(3) 2_664 7_765
O3 Zn1 O8 89.27(13) 8_575 2_664
O3 Zn1 O8 89.27(13) . 2_664
O7 Zn1 O8 172.3(2) . 2_664
O1 Zn1 O8 94.99(13) 2_664 2_664
O1 Zn1 O8 94.99(13) 7_765 2_664
O2 Zn2 O4 113.05(19) . 2_665
O2 Zn2 O6A 120.1(4) . 1_455
O4 Zn2 O6A 113.8(4) 2_665 1_455
O2 Zn2 O8 105.41(18) . .
O4 Zn2 O8 101.08(19) 2_665 .
O6A Zn2 O8 100.0(4) 1_455 .
O2 Zn2 O5B 99.7(4) . 1_455
O4 Zn2 O5B 103.9(6) 2_665 1_455
O6A Zn2 O5B 34.0(5) 1_455 1_455
O8 Zn2 O5B 133.7(6) . 1_455
O2 Zn2 C27A 109.5(6) . 1_455
O4 Zn2 C27A 99.4(4) 2_665 1_455
O6A Zn2 C27A 28.4(8) 1_455 1_455
O8 Zn2 C27A 127.9(7) . 1_455
O5B Zn2 C27A 9.8(7) 1_455 1_455
O2 Zn2 C27B 126.5(5) . 1_455
O4 Zn2 C27B 98.9(4) 2_665 1_455
O6A Zn2 C27B 15.8(4) 1_455 1_455
O8 Zn2 C27B 109.2(6) . 1_455
O5B Zn2 C27B 28.9(7) 1_455 1_455
C27A Zn2 C27B 19.9(5) 1_455 1_455
O1 C1 O2 125.1(5) . .
O1 C1 C2 118.4(4) . .
O2 C1 C2 116.5(5) . .
C7 C2 C3 118.4(5) . .
C7 C2 C1 121.2(5) . .
C3 C2 C1 120.3(5) . .
C4 C3 C2 120.7(6) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C5 C4 C3 122.2(5) . .
C5 C4 H4 118.9 . .
C3 C4 H4 118.9 . .
C4 C5 C6 117.2(5) . .
C4 C5 C8 122.3(5) . .
C6 C5 C8 120.6(5) . .
C5 C6 C7 121.0(5) . .
C5 C6 H6 119.5 . .
C7 C6 H6 119.5 . .
C2 C7 C6 120.4(5) . .
C2 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C13 C8 C9 118.6(5) . .
C13 C8 C5 121.9(4) . .
C9 C8 C5 119.5(5) . .
C8 C9 C10 121.0(5) . .
C8 C9 H9 119.5 . .
C10 C9 H9 119.5 . .
C11 C10 C9 118.7(5) . .
C11 C10 C21A 115.2(9) . .
C9 C10 C21A 125.7(10) . .
C11 C10 C21B 127.3(9) . .
C9 C10 C21B 113.5(9) . .
C21A C10 C21B 18.2(10) . .
C10 C11 C12 121.3(5) . .
C10 C11 H11 119.3 . .
C12 C11 H11 119.3 . .
C13 C12 C11 118.0(5) . .
C13 C12 C14 121.3(4) . .
C11 C12 C14 120.7(5) . .
C8 C13 C12 122.3(5) . .
C8 C13 H13 118.8 . .
C12 C13 H13 118.8 . .
C15 C14 C19 117.4(5) . .
C15 C14 C12 120.7(5) . .
C19 C14 C12 121.9(6) . .
C14 C15 C16 122.5(5) . .
C14 C15 H15 118.7 . .
C16 C15 H15 118.7 . .
C15 C16 C17 118.8(6) . .
C15 C16 H16 120.6 . .
C17 C16 H16 120.6 . .
C18 C17 C16 118.7(5) . .
C18 C17 C20 122.7(5) . .
C16 C17 C20 118.6(6) . .
C19 C18 C17 121.2(5) . .
C19 C18 H18 119.4 . .
C17 C18 H18 119.4 . .
C18 C19 C14 121.3(6) . .
C18 C19 H19 119.3 . .
C14 C19 H19 119.3 . .
O3 C20 O4 127.4(6) . .
O3 C20 C17 118.3(5) . .
O4 C20 C17 114.3(7) . .
C26A C21A C22A 117.9(12) . .
C26A C21A C10 114.7(11) . .
C22A C21A C10 127.0(12) . .
C22B C21B C26B 116.3(13) . .
C22B C21B C10 114.2(12) . .
C26B C21B C10 127.6(12) . .
C23A C22A C21A 122.2(13) . .
C23A C22A H22A 118.9 . .
C21A C22A H22A 118.9 . .
C21B C22B C23B 123.4(13) . .
C21B C22B H22B 118.3 . .
C23B C22B H22B 118.3 . .
C24A C23A C22A 119.7(13) . .
C24A C23A H23A 120.1 . .
C22A C23A H23A 120.1 . .
C24B C23B C22B 119.8(13) . .
C24B C23B H23B 120.1 . .
C22B C23B H23B 120.1 . .
C25A C24A C23A 117.8(13) . .
C25A C24A C27A 122.4(15) . .
C23A C24A C27A 119.6(15) . .
C23B C24B C25B 117.0(12) . .
C23B C24B C27B 124.3(16) . .
C25B C24B C27B 118.5(15) . .
C24A C25A C26A 122.9(15) . .
C24A C25A H25A 118.6 . .
C26A C25A H25A 118.6 . .
C26B C25B C24B 123.0(14) . .
C26B C25B H25B 118.5 . .
C24B C25B H25B 118.5 . .
C21A C26A C25A 118.9(14) . .
C21A C26A H26A 120.5 . .
C25A C26A H26A 120.5 . .
C25B C26B C21B 120.2(13) . .
C25B C26B H26B 119.9 . .
C21B C26B H26B 119.9 . .
O5A C27A O6A 124(2) . .
O5A C27A C24A 120.3(16) . .
O6A C27A C24A 116(3) . .
O5A C27A Zn2 75.3(12) . 1_655
O6A C27A Zn2 48.7(11) . 1_655
C24A C27A Zn2 163.2(18) . 1_655
O6B C27B O5B 122(2) . .
O6B C27B C24B 121.4(14) . .
O5B C27B C24B 117(3) . .
O6B C27B Zn2 72.6(10) . 1_655
O5B C27B Zn2 49.3(14) . 1_655
C24B C27B Zn2 165.7(15) . 1_655
C1 O1 Zn1 138.3(4) . 2_665
C1 O2 Zn2 117.1(3) . .
C20 O3 Zn1 133.0(4) . .
C20 O4 Zn2 126.4(5) . 2_664
C27B O5B Zn2 101.9(19) . 1_655
C27A O6A Zn2 102.9(16) . 1_655
C1B O7 C1B 109.9(14) . 8_575
C1B O7 Zn1 120.4(7) . .
C1B O7 Zn1 120.4(7) 8_575 .
Zn2 O8 Zn2 137.7(2) . 8_565
Zn2 O8 Zn1 103.74(12) . 2_665
Zn2 O8 Zn1 103.74(12) 8_565 2_665
Zn2 O8 H8 102.4 . .
Zn2 O8 H8 102.4 8_565 .
Zn1 O8 H8 102.4 2_665 .
N31 C31 C32 117.7(9) . .
N31 C31 H31 121.1 . .
C32 C31 H31 121.1 . .
C33 C32 C31 121.0(8) . .
C33 C32 H32 119.5 . .
C31 C32 H32 119.5 . .
C32 C33 C34 119.5(10) . .
C32 C33 H33 120.3 . .
C34 C33 H33 120.3 . .
C35 C34 C33 118.9(9) . .
C35 C34 H34 120.5 . .
C33 C34 H34 120.5 . .
N31 C35 C34 119.6(8) . .
N31 C35 C36 114.6(14) . .
C34 C35 C36 125.7(15) . .
N32 C36 C37 121.9(12) . .
N32 C36 C35 115.3(17) . .
C37 C36 C35 122.4(17) . .
C38 C37 C36 118.0(11) . .
C38 C37 H37 121.0 . .
C36 C37 H37 121.0 . .
C37 C38 C39 119.9(10) . .
C37 C38 H38 120.1 . .
C39 C38 H38 120.1 . .
C38 C39 C40 118.1(10) . .
C38 C39 H39 120.9 . .
C40 C39 H39 120.9 . .
N32 C40 C39 121.9(9) . .
N32 C40 H40 119.0 . .
C39 C40 H40 119.0 . .
N33 C41 C42 119.4(11) . .
N33 C41 H41 120.3 . .
C42 C41 H41 120.3 . .
C43 C42 C41 120.6(10) . .
C43 C42 H42 119.7 . .
C41 C42 H42 119.7 . .
C44 C43 C42 118.8(10) . .
C44 C43 H43 120.6 . .
C42 C43 H43 120.6 . .
C43 C44 C45 120.2(10) . .
C43 C44 H44 119.9 . .
C45 C44 H44 119.9 . .
N33 C45 C44 119.5(10) . .
N33 C45 C46 118(3) . .
C44 C45 C46 123(3) . .
N34 C46 C47 119.1(10) . .
N34 C46 C45 114.8(19) . .
C47 C46 C45 126.1(19) . .
C46 C47 C48 119.4(10) . .
C46 C47 H47 120.3 . .
C48 C47 H47 120.3 . .
C49 C48 C47 118.7(11) . .
C49 C48 H48 120.6 . .
C47 C48 H48 120.6 . .
C50 C49 C48 121.3(10) . .
C50 C49 H49 119.4 . .
C48 C49 H49 119.4 . .
N34 C50 C49 117.7(11) . .
N34 C50 H50 121.1 . .
C49 C50 H50 121.1 . .
N35 C51 C52 118.5(9) . .
N35 C51 H51 120.7 . .
C52 C51 H51 120.7 . .
C51 C52 C53 121.1(9) . .
C51 C52 H52 119.5 . .
C53 C52 H52 119.5 . .
C54 C53 C52 117.4(12) . .
C54 C53 H53 121.3 . .
C52 C53 H53 121.3 . .
C55 C54 C53 121.1(9) . .
C55 C54 H54 119.4 . .
C53 C54 H54 119.4 . .
N35 C55 C54 119.0(9) . .
N35 C55 C56 117(3) . .
C54 C55 C56 124(3) . .
N36 C56 C57 119.9(7) . .
N36 C56 C55 116(3) . .
C57 C56 C55 124(3) . .
C56 C57 C58 119.7(8) . .
C56 C57 H57 120.2 . .
C58 C57 H57 120.2 . .
C57 C58 C59 118.5(8) . .
C57 C58 H58 120.8 . .
C59 C58 H58 120.8 . .
C60 C59 C58 119.1(10) . .
C60 C59 H59 120.4 . .
C58 C59 H59 120.4 . .
N36 C60 C59 118.0(11) . .
N36 C60 H60 121.0 . .
C59 C60 H60 121.0 . .
C31 N31 C35 123.0(9) . .
C31 N31 Ru1 119.1(14) . .
C35 N31 Ru1 115.6(13) . .
C36 N32 C40 119.0(10) . .
C36 N32 Ru1 114.2(17) . .
C40 N32 Ru1 126.0(17) . .
C41 N33 C45 121.2(10) . .
C41 N33 Ru1 127(3) . .
C45 N33 Ru1 112(2) . .
C50 N34 C46 123.6(11) . .
C50 N34 Ru1 121.6(17) . .
C46 N34 Ru1 114.4(16) . .
C55 N35 C51 122.6(12) . .
C55 N35 Ru1 113(2) . .
C51 N35 Ru1 125(2) . .
C56 N36 C60 120.8(8) . .
C56 N36 Ru1 112(2) . .
C60 N36 Ru1 124(2) . .
N34 Ru1 N31 170.1(11) . .
N34 Ru1 N35 84.4(13) . .
N31 Ru1 N35 101.2(11) . .
N34 Ru1 N36 99.0(12) . .
N31 Ru1 N36 90.0(8) . .
N35 Ru1 N36 80.8(13) . .
N34 Ru1 N33 80.9(15) . .
N31 Ru1 N33 90.2(9) . .
N35 Ru1 N33 96.8(17) . .
N36 Ru1 N33 177.5(18) . .
N34 Ru1 N32 96.3(12) . .
N31 Ru1 N32 78.5(10) . .
N35 Ru1 N32 177.2(14) . .
N36 Ru1 N32 96.4(14) . .
N33 Ru1 N32 86.0(17) . .
O6 C1A O5 93(4) . .
O6 C1A C1B 86(3) . .
O5 C1A C1B 76.1(19) . .
O6 C1A O18 64(4) . .
O5 C1A O18 38(2) . .
C1B C1A O18 53.5(19) . .
C1A C1B O18 73(2) . .
C1A C1B O6 24.1(13) . .
O18 C1B O6 63(2) . .
C1A C1B O7 119.2(12) . .
O18 C1B O7 159(3) . .
O6 C1B O7 121.0(16) . .
C1A C1B O5 46.4(14) . .
O18 C1B O5 39(2) . .
O6 C1B O5 52.5(16) . .
O7 C1B O5 161.1(18) . .
O18 O5 C1A 97(4) . .
O18 O5 O6 76(4) . .
C1A O5 O6 26.3(16) . .
O18 O5 C1B 60(3) . .
C1A O5 C1B 57.5(16) . .
O6 O5 C1B 58.9(19) . .
C1A O6 O5 61(4) . .
C1A O6 C1B 70(3) . .
O5 O6 C1B 69(2) . .
C1A O6 O18 95(4) . .
O5 O6 O18 42(2) . .
C1B O6 O18 56(2) . .
O5 O18 C1B 81(4) . .
O5 O18 O6 62(4) . .
C1B O18 O6 61(2) . .
O5 O18 C1A 45(3) . .
C1B O18 C1A 53.1(19) . .
O6 O18 C1A 21.2(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 2.066(5) 8_575
Zn1 O3 2.066(5) .
Zn1 O7 2.087(5) .
Zn1 O1 2.091(4) 2_664
Zn1 O1 2.091(4) 7_765
Zn1 O8 2.130(4) 2_664
Zn2 O2 1.950(4) .
Zn2 O4 1.961(4) 2_665
Zn2 O6A 1.983(12) 1_455
Zn2 O8 1.9902(17) .
Zn2 O5B 1.994(19) 1_455
Zn2 C27A 2.571(19) 1_455
Zn2 C27B 2.575(18) 1_455
C1 O1 1.236(7) .
C1 O2 1.268(6) .
C1 C2 1.498(7) .
C2 C7 1.363(8) .
C2 C3 1.396(7) .
C3 C4 1.370(8) .
C3 H3 0.9400 .
C4 C5 1.365(8) .
C4 H4 0.9400 .
C5 C6 1.398(7) .
C5 C8 1.492(7) .
C6 C7 1.400(8) .
C6 H6 0.9400 .
C7 H7 0.9400 .
C8 C13 1.383(8) .
C8 C9 1.398(7) .
C9 C10 1.399(8) .
C9 H9 0.9400 .
C10 C11 1.392(8) .
C10 C21A 1.506(14) .
C10 C21B 1.506(13) .
C11 C12 1.404(7) .
C11 H11 0.9400 .
C12 C13 1.389(7) .
C12 C14 1.472(8) .
C13 H13 0.9400 .
C14 C15 1.377(8) .
C14 C19 1.388(8) .
C15 C16 1.387(8) .
C15 H15 0.9400 .
C16 C17 1.401(7) .
C16 H16 0.9400 .
C17 C18 1.381(9) .
C17 C20 1.516(8) .
C18 C19 1.366(9) .
C18 H18 0.9400 .
C19 H19 0.9400 .
C20 O3 1.245(8) .
C20 O4 1.282(8) .
C21A C26A 1.379(9) .
C21A C22A 1.386(9) .
C21B C22B 1.380(9) .
C21B C26B 1.378(9) .
C22A C23A 1.387(9) .
C22A H22A 0.9400 .
C22B C23B 1.383(9) .
C22B H22B 0.9400 .
C23A C24A 1.378(9) .
C23A H23A 0.9400 .
C23B C24B 1.377(9) .
C23B H23B 0.9400 .
C24A C25A 1.373(10) .
C24A C27A 1.53(3) .
C24B C25B 1.376(9) .
C24B C27B 1.48(3) .
C25A C26A 1.396(9) .
C25A H25A 0.9400 .
C25B C26B 1.388(9) .
C25B H25B 0.9400 .
C26A H26A 0.9400 .
C26B H26B 0.9400 .
C27A O5A 1.23(3) .
C27A O6A 1.25(3) .
C27A Zn2 2.571(19) 1_655
C27B O6B 1.24(3) .
C27B O5B 1.27(2) .
C27B Zn2 2.575(18) 1_655
O1 Zn1 2.091(4) 2_665
O4 Zn2 1.961(4) 2_664
O5B Zn2 1.994(19) 1_655
O6A Zn2 1.983(12) 1_655
O7 C1B 1.506(13) .
O7 C1B 1.506(13) 8_575
O8 Zn2 1.9902(17) 8_565
O8 Zn1 2.130(4) 2_665
O8 H8 0.8400 .
C31 N31 1.354(9) .
C31 C32 1.387(10) .
C31 H31 0.9400 .
C32 C33 1.379(9) .
C32 H32 0.9400 .
C33 C34 1.391(10) .
C33 H33 0.9400 .
C34 C35 1.388(10) .
C34 H34 0.9400 .
C35 N31 1.355(9) .
C35 C36 1.470(10) .
C36 N32 1.350(9) .
C36 C37 1.387(9) .
C37 C38 1.388(10) .
C37 H37 0.9400 .
C38 C39 1.390(9) .
C38 H38 0.9400 .
C39 C40 1.393(10) .
C39 H39 0.9400 .
C40 N32 1.353(10) .
C40 H40 0.9400 .
C41 N33 1.361(9) .
C41 C42 1.388(10) .
C41 H41 0.9400 .
C42 C43 1.387(10) .
C42 H42 0.9400 .
C43 C44 1.385(9) .
C43 H43 0.9400 .
C44 C45 1.392(10) .
C44 H44 0.9400 .
C45 N33 1.367(9) .
C45 C46 1.471(10) .
C46 N34 1.354(9) .
C46 C47 1.388(10) .
C47 C48 1.392(10) .
C47 H47 0.9400 .
C48 C49 1.386(10) .
C48 H48 0.9400 .
C49 C50 1.385(10) .
C49 H49 0.9400 .
C50 N34 1.346(9) .
C50 H50 0.9400 .
C51 N35 1.357(10) .
C51 C52 1.388(10) .
C51 H51 0.9400 .
C52 C53 1.392(10) .
C52 H52 0.9400 .
C53 C54 1.389(10) .
C53 H53 0.9400 .
C54 C55 1.383(10) .
C54 H54 0.9400 .
C55 N35 1.350(10) .
C55 C56 1.470(10) .
C56 N36 1.363(9) .
C56 C57 1.385(9) .
C57 C58 1.386(9) .
C57 H57 0.9400 .
C58 C59 1.389(9) .
C58 H58 0.9400 .
C59 C60 1.388(10) .
C59 H59 0.9400 .
C60 N36 1.363(9) .
C60 H60 0.9400 .
N31 Ru1 2.059(9) .
N32 Ru1 2.10(2) .
N33 Ru1 2.069(10) .
N34 Ru1 2.055(10) .
N35 Ru1 2.064(10) .
N36 Ru1 2.068(10) .
O12 O9 1.49(4) .
C1A O6 0.59(3) .
C1A O5 1.16(3) .
C1A C1B 1.355(15) .
C1A O18 1.62(5) .
C1B O18 1.36(5) .
C1B O6 1.44(3) .
C1B O5 1.56(4) .
O5 O18 1.00(5) .
O5 O6 1.33(4) .
O6 O18 1.46(6) .
O14 O16 1.62(7) .
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 0.000 0.000 0.000 276 45 ' '
2 -0.027 0.250 0.569 185 39 ' '
3 0.000 0.500 0.000 276 45 ' '
4 0.027 0.750 0.431 185 39 ' '
5 0.500 0.500 0.500 276 39 ' '
6 0.500 1.000 0.500 276 39 ' '
7 0.202 0.750 0.796 8 1 ' '
8 0.298 0.250 0.296 8 1 ' '
9 0.473 0.250 0.931 185 39 ' '
10 0.527 0.750 0.069 185 39 ' '
11 0.702 0.750 0.704 8 1 ' '
12 0.797 0.250 0.204 8 1 ' '
