# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1025134'
_audit_update_record             
;
2014-09-18 deposited with the CCDC.
2015-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Zn4(C8H4O4)5,Ru(C10H8N2)3, 2(C3H7NO), 0.16O'
_chemical_formula_sum            'C76 H57.99 N8 O22.16 Ru Zn4'
_chemical_formula_weight         1800.40

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7838(4)
_cell_length_b                   12.3757(4)
_cell_length_c                   13.6009(4)
_cell_angle_alpha                95.7503(12)
_cell_angle_beta                 93.7677(11)
_cell_angle_gamma                109.0329(9)
_cell_volume                     1855.35(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       irregular
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             911
_exptl_absorpt_coefficient_mu    3.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4090
_exptl_absorpt_correction_T_max  0.5357
_exptl_absorpt_process_details   'SADABS-2012/1 (Bruker,2012)'

_exptl_special_details           
; 
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0911 before and 0.0489 after correction. 
The Ratio of minimum to maximum transmission is 0.8449. 
The λ/2 correction factor is 0.0015.' 
;

_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device_type  'Bruker D8 Venture CMOS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'INCOATEC ImuS micro-focus source'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71553
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0143
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.99
_diffrn_reflns_theta_max         72.38
_reflns_number_total             7122
_reflns_number_gt                6815
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0308P)²+1.9584P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7122
_refine_ls_number_parameters     748
_refine_ls_number_restraints     177
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0720
_refine_ls_wR_factor_gt          0.0712
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.43335(2) 0.92106(2) 1.087137(19) 0.01530(7) Uani 1 1 d . . .
Zn2 Zn 0.20300(2) 0.70724(2) 1.17954(2) 0.02025(8) Uani 1 1 d . . .
O1 O 0.29439(14) 0.78759(13) 1.30620(11) 0.0272(3) Uani 1 1 d . . .
O2 O 0.29892(17) 0.64597(14) 1.09362(14) 0.0377(4) Uani 1 1 d . . .
O3 O 0.27885(13) 0.94402(13) 1.05492(11) 0.0225(3) Uani 1 1 d . . .
O4 O 0.41140(16) 0.93247(14) 1.23494(11) 0.0323(4) Uani 1 1 d . . .
O5 O 0.46845(14) 0.77918(13) 1.06205(12) 0.0282(3) Uani 1 1 d . . .
C1 C 0.4025(2) 0.67748(18) 1.06622(16) 0.0251(5) Uani 1 1 d . . .
C2 C 0.4396(2) 0.94411(18) 1.40797(16) 0.0230(4) Uani 1 1 d . . .
C3 C -0.0392(2) 0.9025(2) 1.04794(19) 0.0293(5) Uani 1 1 d . . .
H3 H -0.0658 0.8356 1.0806 0.035 Uiso 1 1 calc R . .
O6 O 0.13227(14) 0.81058(14) 1.11748(14) 0.0325(4) Uani 1 1 d . . .
C4 C 0.08248(19) 0.95056(18) 1.03496(16) 0.0218(4) Uani 1 1 d . . .
C5 C 0.12150(19) 1.04804(19) 0.98671(19) 0.0277(5) Uani 1 1 d . . .
H5 H 0.2044 1.0807 0.9775 0.033 Uiso 1 1 calc R . .
C6 C 0.17192(18) 0.89695(17) 1.07224(16) 0.0211(4) Uani 1 1 d . . .
C7 C 0.3940(2) 0.9075(2) 1.49479(17) 0.0293(5) Uani 1 1 d . . .
H7 H 0.3212 0.8440 1.4914 0.035 Uiso 1 1 calc R . .
C8 C 0.3828(3) 0.4709(2) 1.0240(3) 0.0463(7) Uani 1 1 d . . .
H8 H 0.3020 0.4500 1.0405 0.056 Uiso 1 1 calc R . .
C9 C 0.4534(2) 0.58500(19) 1.03237(16) 0.0270(5) Uani 1 1 d . . .
C10 C 0.5462(2) 1.0371(2) 1.41358(17) 0.0310(5) Uani 1 1 d . . .
H10 H 0.5779 1.0628 1.3544 0.037 Uiso 1 1 calc R . .
C11 C 0.3771(2) 0.88376(18) 1.30836(16) 0.0227(4) Uani 1 1 d . . .
C12 C 0.5699(3) 0.6136(2) 1.0088(3) 0.0480(7) Uani 1 1 d . . .
H12 H 0.6190 0.6924 1.0150 0.058 Uiso 1 1 calc R . .
O7 O 0.557(3) 1.079(3) 1.084(4) 0.009(7) Uiso 0.087(3) 1 d PDU . 2
O8 O 1.0559(2) 1.58014(15) 1.18932(16) 0.0328(5) Uani 0.913(3) 1 d P . 1
O9 O 1.17302(18) 1.48337(17) 1.24184(18) 0.0495(7) Uani 0.913(3) 1 d P . 1
C13 C 0.7656(2) 1.1773(2) 1.1617(2) 0.0247(6) Uani 0.913(3) 1 d PU . 1
C14 C 0.9645(2) 1.3805(3) 1.1934(2) 0.0286(6) Uani 0.913(3) 1 d P . 1
C15 C 0.7563(2) 1.2790(2) 1.13317(19) 0.0279(6) Uani 0.913(3) 1 d PU . 1
H15 H 0.6817 1.2796 1.1026 0.034 Uiso 0.913(3) 1 calc PR . 1
C16 C 0.8555(2) 1.3801(2) 1.14904(19) 0.0298(6) Uani 0.913(3) 1 d P . 1
H16 H 0.8482 1.4493 1.1292 0.036 Uiso 0.913(3) 1 calc PR . 1
C17 C 0.9734(2) 1.2783(2) 1.2229(2) 0.0340(6) Uani 0.913(3) 1 d P . 1
H17 H 1.0478 1.2780 1.2540 0.041 Uiso 0.913(3) 1 calc PR . 1
C18 C 1.0747(2) 1.4882(2) 1.2101(2) 0.0335(6) Uani 0.913(3) 1 d P . 1
C19 C 0.8748(2) 1.1774(2) 1.2072(2) 0.0314(6) Uani 0.913(3) 1 d PU . 1
H19 H 0.8818 1.1085 1.2276 0.038 Uiso 0.913(3) 1 calc PR . 1
O10 O 0.6684(3) 0.9810(3) 1.1776(3) 0.0335(7) Uani 0.913(3) 1 d PU . 1
N1 N 0.4470(5) 1.3768(4) 1.3755(3) 0.0165(14) Uiso 0.50 1 d PD A -1
N2 N 0.6751(4) 1.4763(4) 1.4856(4) 0.0199(10) Uani 0.50 1 d PD A -1
C20 C 0.8151(5) 1.3774(5) 1.5150(4) 0.0286(11) Uani 0.50 1 d PD A -1
H20 H 0.8399 1.3263 1.5519 0.034 Uiso 0.50 1 calc PR A -1
C21 C 0.8817(5) 1.4277(5) 1.4408(4) 0.0365(12) Uani 0.50 1 d PD A -1
H21 H 0.9483 1.4061 1.4221 0.044 Uiso 0.50 1 calc PR A -1
C22 C 0.8491(4) 1.5103(4) 1.3943(4) 0.0355(11) Uani 0.50 1 d PD A -1
H22 H 0.8969 1.5504 1.3472 0.043 Uiso 0.50 1 calc PR A -1
C23 C 0.7459(4) 1.5325(4) 1.4181(3) 0.0269(9) Uani 0.50 1 d PD A -1
N3 N 0.4385(3) 1.3695(2) 1.5720(2) 0.0212(10) Uani 0.50 1 d PGD A -1
C24 C 0.3744(3) 1.2674(2) 1.51156(16) 0.0258(9) Uani 0.50 1 d PGD A -1
C25 C 0.3179(3) 1.16849(19) 1.5538(2) 0.0337(11) Uani 0.50 1 d PGD A -1
H25 H 0.2740 1.0987 1.5125 0.040 Uiso 0.50 1 calc PR A -1
C26 C 0.3255(3) 1.1717(2) 1.6566(2) 0.0383(12) Uani 0.50 1 d PGD A -1
H26 H 0.2869 1.1041 1.6855 0.046 Uiso 0.50 1 calc PR A -1
C27 C 0.3897(4) 1.2739(3) 1.71704(17) 0.0352(16) Uani 0.50 1 d PGD A -1
H27 H 0.3949 1.2761 1.7873 0.042 Uiso 0.50 1 calc PR A -1
C28 C 0.4461(3) 1.3728(2) 1.67476(19) 0.0321(11) Uani 0.50 1 d PGD A -1
H28 H 0.4900 1.4426 1.7161 0.039 Uiso 0.50 1 calc PR A -1
C29 C 0.4845(4) 1.6718(4) 1.6526(3) 0.0243(9) Uani 0.50 1 d PD A -1
C30 C 0.6759(4) 1.6583(4) 1.6775(3) 0.0275(9) Uani 0.50 1 d PD A -1
H30 H 0.7349 1.6242 1.6613 0.033 Uiso 0.50 1 calc PR A -1
C31 C 0.5083(4) 1.7523(4) 1.7369(3) 0.0295(10) Uani 0.50 1 d PD A -1
H31 H 0.4488 1.7842 1.7565 0.035 Uiso 0.50 1 calc PR A -1
C32 C 0.7022(4) 1.7365(4) 1.7633(4) 0.0310(10) Uani 0.50 1 d PD A -1
H32 H 0.7778 1.7560 1.8021 0.037 Uiso 0.50 1 calc PR A -1
C33 C 0.3283(5) 1.1758(4) 1.3362(4) 0.0379(12) Uani 0.50 1 d PD A -1
H33 H 0.2826 1.1043 1.3561 0.045 Uiso 0.50 1 calc PR A -1
C34 C 0.4531(6) 1.3842(5) 1.2823(4) 0.0450(14) Uani 0.50 1 d PD A -1
H34 H 0.4917 1.4575 1.2622 0.054 Uiso 0.50 1 calc PR A -1
C35 C 0.4057(8) 1.2896(7) 1.2097(4) 0.058(2) Uani 0.50 1 d PD A -1
H35 H 0.4157 1.2977 1.1418 0.069 Uiso 0.50 1 calc PR A -1
C36 C 0.3440(10) 1.1841(8) 1.2372(6) 0.052(2) Uani 0.50 1 d PD A -1
H36 H 0.3126 1.1179 1.1888 0.062 Uiso 0.50 1 calc PR A -1
C37 C 0.6196(6) 1.7852(7) 1.7918(6) 0.0331(15) Uani 0.50 1 d PD A -1
H37 H 0.6383 1.8412 1.8488 0.040 Uiso 0.50 1 calc PR A -1
N4 N 0.5972(3) 1.6247(2) 1.4039(2) 0.0203(10) Uani 0.50 1 d PGD A -1
C38 C 0.5472(2) 1.7009(3) 1.3652(3) 0.0302(10) Uani 0.50 1 d PGD A -1
H38 H 0.4737 1.7064 1.3861 0.036 Uiso 0.50 1 calc PR A -1
C39 C 0.6048(3) 1.7691(3) 1.2959(3) 0.0289(14) Uani 0.50 1 d PGD A -1
H39 H 0.5707 1.8211 1.2694 0.035 Uiso 0.50 1 calc PR A -1
C40 C 0.7124(3) 1.7611(3) 1.2652(2) 0.0362(11) Uani 0.50 1 d PGD A -1
H40 H 0.7517 1.8077 1.2178 0.043 Uiso 0.50 1 calc PR A -1
C41 C 0.7623(2) 1.6849(3) 1.3039(2) 0.0344(11) Uani 0.50 1 d PGD A -1
H41 H 0.8358 1.6795 1.2830 0.041 Uiso 0.50 1 calc PR A -1
C42 C 0.7047(3) 1.6168(2) 1.3733(2) 0.0293(10) Uani 0.50 1 d PGD A -1
Ru2 Ru 0.51647(12) 1.50688(17) 1.49494(15) 0.0182(2) Uani 0.50 1 d P A -1
N5 N 0.3662(2) 1.5573(3) 1.5070(2) 0.0246(13) Uani 0.50 1 d PGD A -1
C43 C 0.2644(3) 1.5189(3) 1.4382(2) 0.0338(11) Uani 0.50 1 d PGD A -1
H43 H 0.2625 1.4691 1.3797 0.041 Uiso 0.50 1 calc PR A -1
C44 C 0.1655(3) 1.5534(3) 1.4549(3) 0.0437(14) Uani 0.50 1 d PGD A -1
H44 H 0.0960 1.5272 1.4079 0.052 Uiso 0.50 1 calc PR A -1
C45 C 0.1684(3) 1.6263(3) 1.5404(3) 0.0381(14) Uani 0.50 1 d PGD A -1
H45 H 0.1008 1.6499 1.5518 0.046 Uiso 0.50 1 calc PR A -1
C46 C 0.2702(3) 1.6647(3) 1.6092(2) 0.0342(11) Uani 0.50 1 d PGD A -1
H46 H 0.2722 1.7145 1.6677 0.041 Uiso 0.50 1 calc PR A -1
C47 C 0.3691(2) 1.6302(3) 1.5925(2) 0.0263(9) Uani 0.50 1 d PGD A -1
O11 O 0.9704(17) 1.6355(14) 1.2236(14) 0.034(5) Uiso 0.087(3) 1 d PD . 2
C48 C 0.7812(16) 1.4141(17) 1.1728(17) 0.019(5) Uani 0.087(3) 1 d PD . 2
H48 H 0.7552 1.4792 1.1739 0.023 Uiso 0.087(3) 1 calc PR . 2
C49 C 0.9053(17) 1.4274(17) 1.186(2) 0.022(5) Uiso 0.087(3) 1 d PD . 2
C50 C 0.9945(17) 1.5477(14) 1.1928(17) 0.017(5) Uiso 0.087(3) 1 d PD . 2
C51 C 0.698(2) 1.3021(14) 1.1584(18) 0.020(5) Uiso 0.087(3) 1 d PDU . 2
H51 H 0.6138 1.2888 1.1466 0.024 Uiso 0.087(3) 1 calc PR . 2
C52 C 0.8638(16) 1.2241(19) 1.179(2) 0.021(4) Uani 0.087(3) 1 d PDU . 2
H52 H 0.8882 1.1586 1.1838 0.025 Uiso 0.087(3) 1 calc PR . 2
O12 O 1.1000(16) 1.5582(17) 1.1728(14) 0.020(5) Uiso 0.087(3) 1 d PD . 2
C53 C 0.7419(16) 1.2099(16) 1.162(2) 0.011(5) Uiso 0.087(3) 1 d PDU . 2
C54 C 0.952(2) 1.3359(18) 1.191(2) 0.013(7) Uiso 0.087(3) 1 d PD . 2
H54 H 1.0360 1.3484 1.2018 0.015 Uiso 0.087(3) 1 calc PR . 2
C55 C 0.651(2) 1.0899(17) 1.139(4) 0.022(8) Uiso 0.087(3) 1 d PDU . 2
O13 O 0.667(3) 1.0112(19) 1.184(3) 0.021(7) Uiso 0.087(3) 1 d PDU . 2
O14 O 0.5648(4) 1.0673(3) 1.0905(5) 0.0202(8) Uani 0.913(3) 1 d PU . 1
C56 C -0.0580(5) 1.1414(5) 1.6363(6) 0.0407(19) Uiso 0.372(3) 1 d PD B 1
H56 H -0.0599 1.1641 1.7048 0.049 Uiso 0.372(3) 1 calc PR B 1
N6 N 0.0167(5) 1.2169(4) 1.5879(4) 0.0357(15) Uiso 0.372(3) 1 d PD B 1
C57 C 0.0261(8) 1.1897(7) 1.4833(4) 0.0437(19) Uiso 0.372(3) 1 d PD B 1
H57A H 0.0781 1.1423 1.4756 0.066 Uiso 0.372(3) 1 calc PR B 1
H57B H 0.0609 1.2612 1.4544 0.066 Uiso 0.372(3) 1 calc PR B 1
H57C H -0.0544 1.1471 1.4490 0.066 Uiso 0.372(3) 1 calc PR B 1
O16 O -0.1247(5) 1.0452(5) 1.6010(6) 0.0542(18) Uiso 0.372(3) 1 d PD B 1
C58 C 0.0905(7) 1.3283(6) 1.6398(6) 0.0459(18) Uiso 0.372(3) 1 d PD B 1
H58B H 0.0744 1.3894 1.6067 0.069 Uiso 0.372(3) 1 calc PR B 1
H58A H 0.1760 1.3362 1.6392 0.069 Uiso 0.372(3) 1 calc PR B 1
H58C H 0.0711 1.3346 1.7087 0.069 Uiso 0.372(3) 1 calc PR B 1
C59 C 0.7133(4) 1.4028(4) 1.5340(3) 0.0273(9) Uani 0.50 1 d PD A -1
H59 H 0.6674 1.3667 1.5837 0.033 Uiso 0.50 1 calc PR A -1
N7 N 0.5767(5) 1.6276(5) 1.6171(4) 0.0210(16) Uiso 0.50 1 d PD A -1
C60 C 0.3794(4) 1.2721(4) 1.4067(3) 0.0283(10) Uani 0.50 1 d PD A -1
C61 C 0.6605(3) 1.0664(3) 1.1433(3) 0.0224(6) Uani 0.913(3) 1 d P . 1
C65 C -0.1359(13) 1.0432(13) 1.4327(9) 0.049(4) Uiso 0.212(6) 1 d PD C 2
H65A H -0.1052 0.9849 1.4014 0.074 Uiso 0.212(6) 1 calc PR C 2
H65B H -0.0812 1.1202 1.4255 0.074 Uiso 0.212(6) 1 calc PR C 2
H65C H -0.2164 1.0323 1.4005 0.074 Uiso 0.212(6) 1 calc PR C 2
O26 O -0.0278(10) 1.2159(9) 1.5874(10) 0.051(3) Uiso 0.212(6) 1 d PD C 2
N17 N -0.1430(9) 1.0314(9) 1.5382(9) 0.043(3) Uiso 0.212(6) 1 d PD C 2
C64 C -0.0847(10) 1.1245(10) 1.6040(11) 0.040(4) Uiso 0.212(6) 1 d PD C 2
H64 H -0.0904 1.1148 1.6721 0.049 Uiso 0.212(6) 1 calc PR C 2
C66 C -0.2138(15) 0.9171(14) 1.5627(15) 0.063(3) Uiso 0.212(6) 1 d PD C 2
H66A H -0.2958 0.8936 1.5288 0.094 Uiso 0.212(6) 1 calc PR C 2
H66B H -0.2175 0.9209 1.6347 0.094 Uiso 0.212(6) 1 calc PR C 2
H66C H -0.1754 0.8609 1.5408 0.094 Uiso 0.212(6) 1 calc PR C 2
O23 O -0.0155(12) 1.2013(11) 1.5327(15) 0.060(4) Uiso 0.189(6) 1 d PD D 3
C67 C -0.0901(13) 1.1024(13) 1.5012(13) 0.064(5) Uiso 0.189(6) 1 d PD D 3
H67 H -0.1222 1.0819 1.4334 0.077 Uiso 0.189(6) 1 calc PR D 3
C68 C -0.2100(16) 0.9104(15) 1.5317(17) 0.063(3) Uiso 0.189(6) 1 d PD D 3
H68A H -0.2423 0.9076 1.4629 0.094 Uiso 0.189(6) 1 calc PR D 3
H68B H -0.2762 0.8932 1.5740 0.094 Uiso 0.189(6) 1 calc PR D 3
H68C H -0.1691 0.8532 1.5350 0.094 Uiso 0.189(6) 1 calc PR D 3
C69 C -0.081(2) 1.048(2) 1.6686(13) 0.079(7) Uiso 0.189(6) 1 d PD D 3
H69B H -0.0240 1.0066 1.6808 0.118 Uiso 0.189(6) 1 calc PR D 3
H69A H -0.1499 1.0193 1.7069 0.118 Uiso 0.189(6) 1 calc PR D 3
H69C H -0.0406 1.1303 1.6890 0.118 Uiso 0.189(6) 1 calc PR D 3
N18 N -0.1216(10) 1.0285(10) 1.5672(11) 0.069(4) Uiso 0.189(6) 1 d PD D 3
N19 N 0.0967(16) 1.2716(18) 1.6946(14) 0.083(8) Uiso 0.128(3) 1 d PD E 4
C70 C 0.153(2) 1.331(2) 1.7920(15) 0.075(9) Uiso 0.128(3) 1 d PD E 4
H70A H 0.2125 1.4058 1.7847 0.112 Uiso 0.128(3) 1 calc PR E 4
H70B H 0.1932 1.2845 1.8248 0.112 Uiso 0.128(3) 1 calc PR E 4
H70C H 0.0911 1.3434 1.8322 0.112 Uiso 0.128(3) 1 calc PR E 4
O27 O 0.067(3) 1.278(3) 1.5278(16) 0.130(11) Uiso 0.128(3) 1 d PD E 4
C72 C 0.1126(18) 1.3239(18) 1.6142(14) 0.0459(18) Uiso 0.128(3) 1 d PD E 4
H72 H 0.1623 1.4027 1.6223 0.055 Uiso 0.128(3) 1 calc PR E 4
C71 C 0.022(3) 1.151(2) 1.690(2) 0.099(13) Uiso 0.128(3) 1 d PD E 4
H71B H -0.0597 1.1464 1.7052 0.149 Uiso 0.128(3) 1 calc PR E 4
H71C H 0.0569 1.1147 1.7392 0.149 Uiso 0.128(3) 1 calc PR E 4
H71A H 0.0180 1.1111 1.6236 0.149 Uiso 0.128(3) 1 calc PR E 4
O15 O 0.111(2) 0.393(2) 0.995(2) 0.045(10) Uiso 0.074(7) 1 d P . .
O17 O -0.032(2) 1.173(2) 1.481(2) 0.061(7) Uiso 0.099(4) 1 d PD F 5
C73 C -0.165(5) 0.953(3) 1.475(2) 0.13(2) Uiso 0.099(4) 1 d PD F 5
H73A H -0.2531 0.9303 1.4651 0.197 Uiso 0.099(4) 1 calc PR F 5
H73B H -0.1415 0.8844 1.4781 0.197 Uiso 0.099(4) 1 calc PR F 5
H73C H -0.1298 0.9934 1.4204 0.197 Uiso 0.099(4) 1 calc PR F 5
C74 C -0.148(3) 0.988(3) 1.661(2) 0.12(2) Uiso 0.099(4) 1 d PD F 5
H74A H -0.1114 0.9287 1.6710 0.180 Uiso 0.099(4) 1 calc PR F 5
H74B H -0.2356 0.9549 1.6618 0.180 Uiso 0.099(4) 1 calc PR F 5
H74C H -0.1151 1.0523 1.7145 0.180 Uiso 0.099(4) 1 calc PR F 5
C75 C -0.055(2) 1.1394(18) 1.565(2) 0.068(11) Uiso 0.099(4) 1 d PD F 5
H75 H -0.0252 1.1910 1.6246 0.082 Uiso 0.099(4) 1 calc PR F 5
N20 N -0.1216(10) 1.0285(10) 1.5672(11) 0.069(4) Uiso 0.099(4) 1 d PD F 5


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Zn1 O5 1.9347(15) . ?
Zn1 O14 1.955(4) . ?
Zn1 O3 1.9608(14) . ?
Zn1 O7 2.02(4) . ?
Zn1 O4 2.0404(16) . ?
Zn1 O7 2.34(6) 2_677 ?
Zn1 O14 2.436(6) 2_677 ?
Zn2 O12 1.838(19) 1_445 ?
Zn2 O2 1.9425(18) . ?
Zn2 O8 1.947(2) 1_445 ?
Zn2 O1 1.9572(16) . ?
Zn2 O6 1.9652(15) . ?
O1 C11 1.265(3) . ?
O2 C1 1.249(3) . ?
O3 C6 1.253(3) . ?
O4 C11 1.240(3) . ?
O5 C1 1.254(3) . ?
C1 C9 1.503(3) . ?
C2 C7 1.386(3) . ?
C2 C10 1.391(3) . ?
C2 C11 1.498(3) . ?
C3 C5 1.387(3) 2_577 ?
C3 C4 1.392(3) . ?
C3 H3 0.9500 . ?
O6 C6 1.258(3) . ?
C4 C5 1.391(3) . ?
C4 C6 1.504(3) . ?
C5 C3 1.387(3) 2_577 ?
C5 H5 0.9500 . ?
C7 C10 1.385(3) 2_678 ?
C7 H7 0.9500 . ?
C8 C9 1.374(3) . ?
C8 C12 1.386(4) 2_667 ?
C8 H8 0.9500 . ?
C9 C12 1.370(4) . ?
C10 C7 1.385(3) 2_678 ?
C10 H10 0.9500 . ?
C12 C8 1.386(4) 2_667 ?
C12 H12 0.9500 . ?
O7 C55 1.263(10) . ?
O7 Zn1 2.34(6) 2_677 ?
O8 C18 1.283(3) . ?
O8 Zn2 1.9472(19) 1_665 ?
O9 C18 1.231(3) . ?
C13 C15 1.389(4) . ?
C13 C19 1.390(4) . ?
C13 C61 1.505(3) . ?
C14 C16 1.382(4) . ?
C14 C17 1.397(4) . ?
C14 C18 1.512(4) . ?
C15 C16 1.392(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C19 1.387(4) . ?
C17 H17 0.9500 . ?
C19 H19 0.9500 . ?
O10 C61 1.225(4) . ?
N1 C34 1.285(7) . ?
N1 C60 1.405(6) . ?
N1 Ru2 2.084(5) . ?
N2 C59 1.346(6) . ?
N2 C23 1.368(7) . ?
N2 Ru2 2.035(5) . ?
C20 C59 1.369(7) . ?
C20 C21 1.390(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(7) . ?
C22 H22 0.9500 . ?
C23 C42 1.454(5) . ?
N3 C24 1.3900 . ?
N3 C28 1.3900 . ?
N3 Ru2 2.073(3) . ?
C24 C25 1.3900 . ?
C24 C60 1.438(5) . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C31 1.391(6) . ?
C29 C47 1.447(5) . ?
C29 N7 1.455(7) . ?
C30 N7 1.306(7) . ?
C30 C32 1.388(6) . ?
C30 H30 0.9500 . ?
C31 C37 1.381(8) . ?
C31 H31 0.9500 . ?
C32 C37 1.358(9) . ?
C32 H32 0.9500 . ?
C33 C36 1.380(9) . ?
C33 C60 1.390(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.374(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
N4 C38 1.3900 . ?
N4 C42 1.3900 . ?
N4 Ru2 2.044(3) . ?
C38 C39 1.3900 . ?
C38 H38 0.9500 . ?
C39 C40 1.3900 . ?
C39 H39 0.9500 . ?
C40 C41 1.3900 . ?
C40 H40 0.9500 . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
Ru2 N7 2.038(6) . ?
Ru2 N5 2.071(3) . ?
N5 C43 1.3900 . ?
N5 C47 1.3900 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45 0.9500 . ?
C46 C47 1.3900 . ?
C46 H46 0.9500 . ?
O11 C50 1.250(10) . ?
C48 C51 1.398(17) . ?
C48 C49 1.414(18) . ?
C48 H48 0.9500 . ?
C49 C54 1.417(18) . ?
C49 C50 1.505(10) . ?
C50 O12 1.258(10) . ?
C51 C53 1.402(17) . ?
C51 H51 0.9500 . ?
C52 C53 1.390(17) . ?
C52 C54 1.420(19) . ?
C52 H52 0.9500 . ?
O12 Zn2 1.838(19) 1_665 ?
C53 C55 1.506(9) . ?
C54 H54 0.9500 . ?
C55 O13 1.255(10) . ?
O14 C61 1.301(4) . ?
O14 Zn1 2.436(6) 2_677 ?
C56 O16 1.221(7) . ?
C56 N6 1.320(7) . ?
C56 H56 0.9500 . ?
N6 C58 1.449(7) . ?
N6 C57 1.449(7) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59 0.9500 . ?
C65 N17 1.461(14) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
O26 C64 1.165(14) . ?
N17 C64 1.341(14) . ?
N17 C66 1.473(15) . ?
C64 H64 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
O23 C67 1.264(16) . ?
C67 N18 1.330(15) . ?
C67 H67 0.9500 . ?
C68 N18 1.501(16) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 N18 1.400(16) . ?
C69 H69B 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69C 0.9800 . ?
N19 C72 1.320(16) . ?
N19 C70 1.451(16) . ?
N19 C71 1.457(17) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
O27 C72 1.255(18) . ?
C72 H72 0.9500 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 H71A 0.9800 . ?
O17 C75 1.266(19) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75 0.9500 . ?

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
O5 Zn1 O14 118.55(18) . . ?
O5 Zn1 O3 126.94(7) . . ?
O14 Zn1 O3 109.27(14) . . ?
O5 Zn1 O7 123.2(17) . . ?
O14 Zn1 O7 5.8(10) . . ?
O3 Zn1 O7 103.6(11) . . ?
O5 Zn1 O4 103.33(7) . . ?
O14 Zn1 O4 97.8(2) . . ?
O3 Zn1 O4 91.15(7) . . ?
O7 Zn1 O4 99.4(18) . . ?
O5 Zn1 O7 82.9(12) . 2_677 ?
O14 Zn1 O7 81.6(9) . 2_677 ?
O3 Zn1 O7 82.6(11) . 2_677 ?
O7 Zn1 O7 79.3(19) . 2_677 ?
O4 Zn1 O7 173.0(12) . 2_677 ?
O5 Zn1 O14 87.31(13) . 2_677 ?
O14 Zn1 O14 80.55(19) . 2_677 ?
O3 Zn1 O14 78.79(13) . 2_677 ?
O7 Zn1 O14 77.9(16) . 2_677 ?
O4 Zn1 O14 168.49(14) . 2_677 ?
O7 Zn1 O14 4.6(13) 2_677 2_677 ?
O12 Zn2 O2 86.7(6) 1_445 . ?
O12 Zn2 O8 21.1(5) 1_445 1_445 ?
O2 Zn2 O8 106.73(9) . 1_445 ?
O12 Zn2 O1 119.8(6) 1_445 . ?
O2 Zn2 O1 112.39(8) . . ?
O8 Zn2 O1 115.53(8) 1_445 . ?
O12 Zn2 O6 114.2(6) 1_445 . ?
O2 Zn2 O6 113.44(8) . . ?
O8 Zn2 O6 99.36(8) 1_445 . ?
O1 Zn2 O6 108.83(7) . . ?
C11 O1 Zn2 119.76(14) . . ?
C1 O2 Zn2 138.49(15) . . ?
C6 O3 Zn1 135.61(13) . . ?
C11 O4 Zn1 149.12(15) . . ?
C1 O5 Zn1 129.47(16) . . ?
O2 C1 O5 126.5(2) . . ?
O2 C1 C9 117.4(2) . . ?
O5 C1 C9 116.1(2) . . ?
C7 C2 C10 119.4(2) . . ?
C7 C2 C11 121.0(2) . . ?
C10 C2 C11 119.6(2) . . ?
C5 C3 C4 120.1(2) 2_577 . ?
C5 C3 H3 119.9 2_577 . ?
C4 C3 H3 119.9 . . ?
C6 O6 Zn2 135.18(14) . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 C6 119.77(19) . . ?
C3 C4 C6 120.25(19) . . ?
C3 C5 C4 119.9(2) 2_577 . ?
C3 C5 H5 120.1 2_577 . ?
C4 C5 H5 120.1 . . ?
O3 C6 O6 126.95(19) . . ?
O3 C6 C4 115.91(18) . . ?
O6 C6 C4 117.14(18) . . ?
C10 C7 C2 120.4(2) 2_678 . ?
C10 C7 H7 119.8 2_678 . ?
C2 C7 H7 119.8 . . ?
C9 C8 C12 119.6(3) . 2_667 ?
C9 C8 H8 120.2 . . ?
C12 C8 H8 120.2 2_667 . ?
C12 C9 C8 119.4(2) . . ?
C12 C9 C1 120.4(2) . . ?
C8 C9 C1 120.2(2) . . ?
C7 C10 C2 120.2(2) 2_678 . ?
C7 C10 H10 119.9 2_678 . ?
C2 C10 H10 119.9 . . ?
O4 C11 O1 125.6(2) . . ?
O4 C11 C2 116.97(19) . . ?
O1 C11 C2 117.39(19) . . ?
C9 C12 C8 120.9(2) . 2_667 ?
C9 C12 H12 119.5 . . ?
C8 C12 H12 119.5 2_667 . ?
C55 O7 Zn1 110(2) . . ?
C55 O7 Zn1 119(5) . 2_677 ?
Zn1 O7 Zn1 100.7(19) . 2_677 ?
C18 O8 Zn2 113.7(2) . 1_665 ?
C15 C13 C19 119.4(2) . . ?
C15 C13 C61 121.5(3) . . ?
C19 C13 C61 119.1(3) . . ?
C16 C14 C17 119.1(3) . . ?
C16 C14 C18 121.8(3) . . ?
C17 C14 C18 119.2(2) . . ?
C13 C15 C16 120.5(2) . . ?
C13 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C14 C16 C15 120.3(3) . . ?
C14 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C19 C17 C14 120.8(3) . . ?
C19 C17 H17 119.6 . . ?
C14 C17 H17 119.6 . . ?
O9 C18 O8 124.9(2) . . ?
O9 C18 C14 120.1(2) . . ?
O8 C18 C14 114.9(2) . . ?
C17 C19 C13 119.9(3) . . ?
C17 C19 H19 120.0 . . ?
C13 C19 H19 120.0 . . ?
C34 N1 C60 119.8(5) . . ?
C34 N1 Ru2 128.5(4) . . ?
C60 N1 Ru2 111.6(3) . . ?
C59 N2 C23 117.7(5) . . ?
C59 N2 Ru2 127.0(4) . . ?
C23 N2 Ru2 115.2(3) . . ?
C59 C20 C21 118.9(5) . . ?
C59 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C20 C21 C22 119.0(5) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C23 C22 C21 118.6(5) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
N2 C23 C22 122.2(4) . . ?
N2 C23 C42 115.3(4) . . ?
C22 C23 C42 122.5(4) . . ?
C24 N3 C28 120.0 . . ?
C24 N3 Ru2 114.14(16) . . ?
C28 N3 Ru2 125.86(16) . . ?
C25 C24 N3 120.0 . . ?
C25 C24 C60 124.7(3) . . ?
N3 C24 C60 115.2(3) . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 N3 120.0 . . ?
C27 C28 H28 120.0 . . ?
N3 C28 H28 120.0 . . ?
C31 C29 C47 122.6(4) . . ?
C31 C29 N7 121.6(4) . . ?
C47 C29 N7 115.8(4) . . ?
N7 C30 C32 125.4(5) . . ?
N7 C30 H30 117.3 . . ?
C32 C30 H30 117.3 . . ?
C37 C31 C29 119.0(5) . . ?
C37 C31 H31 120.5 . . ?
C29 C31 H31 120.5 . . ?
C37 C32 C30 119.8(5) . . ?
C37 C32 H32 120.1 . . ?
C30 C32 H32 120.1 . . ?
C36 C33 C60 119.9(6) . . ?
C36 C33 H33 120.0 . . ?
C60 C33 H33 120.0 . . ?
N1 C34 C35 122.8(6) . . ?
N1 C34 H34 118.6 . . ?
C35 C34 H34 118.6 . . ?
C36 C35 C34 119.3(6) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C35 C36 C33 118.9(6) . . ?
C35 C36 H36 120.5 . . ?
C33 C36 H36 120.5 . . ?
C32 C37 C31 119.3(6) . . ?
C32 C37 H37 120.3 . . ?
C31 C37 H37 120.3 . . ?
C38 N4 C42 120.0 . . ?
C38 N4 Ru2 125.10(16) . . ?
C42 N4 Ru2 114.60(16) . . ?
C39 C38 N4 120.0 . . ?
C39 C38 H38 120.0 . . ?
N4 C38 H38 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 N4 120.0 . . ?
C41 C42 C23 125.6(3) . . ?
N4 C42 C23 114.4(3) . . ?
N2 Ru2 N7 95.4(2) . . ?
N2 Ru2 N4 79.72(15) . . ?
N7 Ru2 N4 91.5(2) . . ?
N2 Ru2 N5 173.63(18) . . ?
N7 Ru2 N5 80.14(19) . . ?
N4 Ru2 N5 95.80(16) . . ?
N2 Ru2 N3 95.47(18) . . ?
N7 Ru2 N3 95.85(19) . . ?
N4 Ru2 N3 171.60(16) . . ?
N5 Ru2 N3 89.51(14) . . ?
N2 Ru2 N1 86.3(2) . . ?
N7 Ru2 N1 176.3(2) . . ?
N4 Ru2 N1 92.08(18) . . ?
N5 Ru2 N1 98.48(19) . . ?
N3 Ru2 N1 80.67(17) . . ?
C43 N5 C47 120.0 . . ?
C43 N5 Ru2 124.10(17) . . ?
C47 N5 Ru2 115.84(18) . . ?
N5 C43 C44 120.0 . . ?
N5 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 N5 120.0 . . ?
C46 C47 C29 125.8(3) . . ?
N5 C47 C29 113.9(3) . . ?
C51 C48 C49 117.9(19) . . ?
C51 C48 H48 121.0 . . ?
C49 C48 H48 121.0 . . ?
C48 C49 C54 124.9(19) . . ?
C48 C49 C50 117.5(17) . . ?
C54 C49 C50 117.6(17) . . ?
O11 C50 O12 119.3(19) . . ?
O11 C50 C49 123.0(19) . . ?
O12 C50 C49 117.5(16) . . ?
C48 C51 C53 118.2(19) . . ?
C48 C51 H51 120.9 . . ?
C53 C51 H51 120.9 . . ?
C53 C52 C54 120(2) . . ?
C53 C52 H52 119.8 . . ?
C54 C52 H52 119.8 . . ?
C50 O12 Zn2 115.3(15) . 1_665 ?
C52 C53 C51 123.4(17) . . ?
C52 C53 C55 119.3(15) . . ?
C51 C53 C55 117.2(14) . . ?
C49 C54 C52 115(2) . . ?
C49 C54 H54 122.5 . . ?
C52 C54 H54 122.5 . . ?
O13 C55 O7 123.9(16) . . ?
O13 C55 C53 119.2(15) . . ?
O7 C55 C53 116.4(14) . . ?
C61 O14 Zn1 110.5(3) . . ?
C61 O14 Zn1 120.3(5) . 2_677 ?
Zn1 O14 Zn1 99.45(19) . 2_677 ?
O16 C56 N6 126.0(7) . . ?
O16 C56 H56 117.0 . . ?
N6 C56 H56 117.0 . . ?
C56 N6 C58 119.8(6) . . ?
C56 N6 C57 120.8(6) . . ?
C58 N6 C57 119.4(5) . . ?
N2 C59 C20 123.3(5) . . ?
N2 C59 H59 118.4 . . ?
C20 C59 H59 118.4 . . ?
C30 N7 C29 114.3(5) . . ?
C30 N7 Ru2 131.1(4) . . ?
C29 N7 Ru2 113.5(3) . . ?
C33 C60 N1 119.0(5) . . ?
C33 C60 C24 122.7(4) . . ?
N1 C60 C24 118.1(4) . . ?
O10 C61 O14 123.5(3) . . ?
O10 C61 C13 119.6(3) . . ?
O14 C61 C13 116.9(3) . . ?
N17 C65 H65A 109.5 . . ?
N17 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N17 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 N17 C65 117.7(12) . . ?
C64 N17 C66 125.7(13) . . ?
C65 N17 C66 116.6(13) . . ?
O26 C64 N17 127.5(15) . . ?
O26 C64 H64 116.2 . . ?
N17 C64 H64 116.2 . . ?
N17 C66 H66A 109.5 . . ?
N17 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N17 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O23 C67 N18 117.0(16) . . ?
O23 C67 H67 121.5 . . ?
N18 C67 H67 121.5 . . ?
C67 N18 C69 127.2(15) . . ?
C67 N18 C68 118.1(15) . . ?
C69 N18 C68 114.7(15) . . ?
C72 N19 C70 121.7(16) . . ?
C72 N19 C71 121.7(15) . . ?
C70 N19 C71 116.6(15) . . ?
O27 C72 N19 125(2) . . ?
O27 C72 H72 117.4 . . ?
N19 C72 H72 117.4 . . ?
N19 C71 H71B 109.5 . . ?
N19 C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N19 C71 H71A 109.5 . . ?
H71B C71 H71A 109.5 . . ?
H71C C71 H71A 109.5 . . ?
O17 C75 H75 120.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O12 Zn2 O1 C11 170.4(7) 1_445 . . . ?
O2 Zn2 O1 C11 70.89(17) . . . . ?
O8 Zn2 O1 C11 -166.31(16) 1_445 . . . ?
O6 Zn2 O1 C11 -55.62(18) . . . . ?
O12 Zn2 O2 C1 -164.7(6) 1_445 . . . ?
O8 Zn2 O2 C1 -171.3(2) 1_445 . . . ?
O1 Zn2 O2 C1 -43.7(3) . . . . ?
O6 Zn2 O2 C1 80.3(3) . . . . ?
O5 Zn1 O3 C6 53.5(2) . . . . ?
O14 Zn1 O3 C6 -152.8(3) . . . . ?
O7 Zn1 O3 C6 -154.1(19) . . . . ?
O4 Zn1 O3 C6 -54.2(2) . . . . ?
O7 Zn1 O3 C6 128.8(10) 2_677 . . . ?
O14 Zn1 O3 C6 131.5(2) 2_677 . . . ?
O5 Zn1 O4 C11 -34.0(3) . . . . ?
O14 Zn1 O4 C11 -155.9(3) . . . . ?
O3 Zn1 O4 C11 94.5(3) . . . . ?
O7 Zn1 O4 C11 -161.6(12) . . . . ?
O7 Zn1 O4 C11 120(6) 2_677 . . . ?
O14 Zn1 O4 C11 123.3(5) 2_677 . . . ?
O14 Zn1 O5 C1 172.2(2) . . . . ?
O3 Zn1 O5 C1 -36.3(2) . . . . ?
O7 Zn1 O5 C1 176.3(17) . . . . ?
O4 Zn1 O5 C1 65.47(19) . . . . ?
O7 Zn1 O5 C1 -111.4(8) 2_677 . . . ?
O14 Zn1 O5 C1 -110.1(2) 2_677 . . . ?
Zn2 O2 C1 O5 -26.4(4) . . . . ?
Zn2 O2 C1 C9 155.16(18) . . . . ?
Zn1 O5 C1 O2 -4.3(3) . . . . ?
Zn1 O5 C1 C9 174.17(14) . . . . ?
O12 Zn2 O6 C6 -147.7(7) 1_445 . . . ?
O2 Zn2 O6 C6 -50.4(2) . . . . ?
O8 Zn2 O6 C6 -163.3(2) 1_445 . . . ?
O1 Zn2 O6 C6 75.5(2) . . . . ?
C5 C3 C4 C5 -0.3(4) 2_577 . . . ?
C5 C3 C4 C6 -179.9(2) 2_577 . . . ?
C3 C4 C5 C3 0.3(4) . . . 2_577 ?
C6 C4 C5 C3 179.9(2) . . . 2_577 ?
Zn1 O3 C6 O6 -2.7(4) . . . . ?
Zn1 O3 C6 C4 177.00(14) . . . . ?
Zn2 O6 C6 O3 -1.0(4) . . . . ?
Zn2 O6 C6 C4 179.28(16) . . . . ?
C5 C4 C6 O3 -1.4(3) . . . . ?
C3 C4 C6 O3 178.1(2) . . . . ?
C5 C4 C6 O6 178.3(2) . . . . ?
C3 C4 C6 O6 -2.2(3) . . . . ?
C10 C2 C7 C10 -0.1(4) . . . 2_678 ?
C11 C2 C7 C10 178.9(2) . . . 2_678 ?
C12 C8 C9 C12 -0.4(5) 2_667 . . . ?
C12 C8 C9 C1 179.0(3) 2_667 . . . ?
O2 C1 C9 C12 -174.8(3) . . . . ?
O5 C1 C9 C12 6.5(3) . . . . ?
O2 C1 C9 C8 5.7(3) . . . . ?
O5 C1 C9 C8 -172.9(2) . . . . ?
C7 C2 C10 C7 0.1(4) . . . 2_678 ?
C11 C2 C10 C7 -178.9(2) . . . 2_678 ?
Zn1 O4 C11 O1 -27.7(5) . . . . ?
Zn1 O4 C11 C2 152.0(2) . . . . ?
Zn2 O1 C11 O4 -3.4(3) . . . . ?
Zn2 O1 C11 C2 176.92(14) . . . . ?
C7 C2 C11 O4 168.3(2) . . . . ?
C10 C2 C11 O4 -12.7(3) . . . . ?
C7 C2 C11 O1 -12.0(3) . . . . ?
C10 C2 C11 O1 167.0(2) . . . . ?
C8 C9 C12 C8 0.4(5) . . . 2_667 ?
C1 C9 C12 C8 -179.0(3) . . . 2_667 ?
O5 Zn1 O7 C55 -52(6) . . . . ?
O14 Zn1 O7 C55 -14(18) . . . . ?
O3 Zn1 O7 C55 154(5) . . . . ?
O4 Zn1 O7 C55 61(5) . . . . ?
O7 Zn1 O7 C55 -126(6) 2_677 . . . ?
O14 Zn1 O7 C55 -131(5) 2_677 . . . ?
O5 Zn1 O7 Zn1 74.1(12) . . . 2_677 ?
O14 Zn1 O7 Zn1 113(23) . . . 2_677 ?
O3 Zn1 O7 Zn1 -79.6(18) . . . 2_677 ?
O4 Zn1 O7 Zn1 -173.1(12) . . . 2_677 ?
O7 Zn1 O7 Zn1 0.001(2) 2_677 . . 2_677 ?
O14 Zn1 O7 Zn1 -4.4(12) 2_677 . . 2_677 ?
C19 C13 C15 C16 0.7(4) . . . . ?
C61 C13 C15 C16 -178.7(3) . . . . ?
C17 C14 C16 C15 -0.6(5) . . . . ?
C18 C14 C16 C15 178.9(3) . . . . ?
C13 C15 C16 C14 0.0(4) . . . . ?
C16 C14 C17 C19 0.6(5) . . . . ?
C18 C14 C17 C19 -178.9(3) . . . . ?
Zn2 O8 C18 O9 14.8(4) 1_665 . . . ?
Zn2 O8 C18 C14 -165.5(2) 1_665 . . . ?
C16 C14 C18 O9 -173.6(3) . . . . ?
C17 C14 C18 O9 5.8(5) . . . . ?
C16 C14 C18 O8 6.7(4) . . . . ?
C17 C14 C18 O8 -173.9(3) . . . . ?
C14 C17 C19 C13 0.1(5) . . . . ?
C15 C13 C19 C17 -0.7(5) . . . . ?
C61 C13 C19 C17 178.7(3) . . . . ?
C59 C20 C21 C22 5.8(8) . . . . ?
C20 C21 C22 C23 -5.1(8) . . . . ?
C59 N2 C23 C22 4.3(7) . . . . ?
Ru2 N2 C23 C22 -172.0(4) . . . . ?
C59 N2 C23 C42 -175.8(4) . . . . ?
Ru2 N2 C23 C42 7.8(5) . . . . ?
C21 C22 C23 N2 0.0(8) . . . . ?
C21 C22 C23 C42 -179.8(4) . . . . ?
C28 N3 C24 C25 0.0 . . . . ?
Ru2 N3 C24 C25 179.8(2) . . . . ?
C28 N3 C24 C60 -175.9(3) . . . . ?
Ru2 N3 C24 C60 3.9(3) . . . . ?
N3 C24 C25 C26 0.0 . . . . ?
C60 C24 C25 C26 175.5(4) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 N3 0.0 . . . . ?
C24 N3 C28 C27 0.0 . . . . ?
Ru2 N3 C28 C27 -179.8(2) . . . . ?
C47 C29 C31 C37 178.2(5) . . . . ?
N7 C29 C31 C37 -4.3(8) . . . . ?
N7 C30 C32 C37 2.0(9) . . . . ?
C60 N1 C34 C35 -6.7(10) . . . . ?
Ru2 N1 C34 C35 178.1(6) . . . . ?
N1 C34 C35 C36 3.4(13) . . . . ?
C34 C35 C36 C33 1.6(14) . . . . ?
C60 C33 C36 C35 -3.0(13) . . . . ?
C30 C32 C37 C31 2.7(10) . . . . ?
C29 C31 C37 C32 -1.3(10) . . . . ?
C42 N4 C38 C39 0.0 . . . . ?
Ru2 N4 C38 C39 -173.3(3) . . . . ?
N4 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 N4 0.0 . . . . ?
C40 C41 C42 C23 178.8(4) . . . . ?
C38 N4 C42 C41 0.0 . . . . ?
Ru2 N4 C42 C41 174.0(2) . . . . ?
C38 N4 C42 C23 -179.0(3) . . . . ?
Ru2 N4 C42 C23 -5.0(3) . . . . ?
N2 C23 C42 C41 179.3(3) . . . . ?
C22 C23 C42 C41 -0.9(6) . . . . ?
N2 C23 C42 N4 -1.8(5) . . . . ?
C22 C23 C42 N4 178.0(4) . . . . ?
C59 N2 Ru2 N7 85.4(5) . . . . ?
C23 N2 Ru2 N7 -98.6(4) . . . . ?
C59 N2 Ru2 N4 176.0(5) . . . . ?
C23 N2 Ru2 N4 -8.1(4) . . . . ?
C59 N2 Ru2 N5 130.4(18) . . . . ?
C23 N2 Ru2 N5 -54(2) . . . . ?
C59 N2 Ru2 N3 -11.0(5) . . . . ?
C23 N2 Ru2 N3 165.0(3) . . . . ?
C59 N2 Ru2 N1 -91.2(5) . . . . ?
C23 N2 Ru2 N1 84.7(4) . . . . ?
C38 N4 Ru2 N2 -179.3(2) . . . . ?
C42 N4 Ru2 N2 7.0(2) . . . . ?
C38 N4 Ru2 N7 -84.1(2) . . . . ?
C42 N4 Ru2 N7 102.2(2) . . . . ?
C38 N4 Ru2 N5 -3.9(2) . . . . ?
C42 N4 Ru2 N5 -177.56(18) . . . . ?
C38 N4 Ru2 N3 125.0(11) . . . . ?
C42 N4 Ru2 N3 -48.6(12) . . . . ?
C38 N4 Ru2 N1 94.8(2) . . . . ?
C42 N4 Ru2 N1 -78.8(2) . . . . ?
C24 N3 Ru2 N2 -89.9(2) . . . . ?
C28 N3 Ru2 N2 89.9(2) . . . . ?
C24 N3 Ru2 N7 174.1(2) . . . . ?
C28 N3 Ru2 N7 -6.1(3) . . . . ?
C24 N3 Ru2 N4 -35.2(12) . . . . ?
C28 N3 Ru2 N4 144.6(11) . . . . ?
C24 N3 Ru2 N5 94.09(19) . . . . ?
C28 N3 Ru2 N5 -86.1(2) . . . . ?
C24 N3 Ru2 N1 -4.6(2) . . . . ?
C28 N3 Ru2 N1 175.2(2) . . . . ?
C34 N1 Ru2 N2 -83.9(6) . . . . ?
C60 N1 Ru2 N2 100.6(4) . . . . ?
C34 N1 Ru2 N7 160(4) . . . . ?
C60 N1 Ru2 N7 -16(4) . . . . ?
C34 N1 Ru2 N4 -4.3(6) . . . . ?
C60 N1 Ru2 N4 -179.8(4) . . . . ?
C34 N1 Ru2 N5 91.8(6) . . . . ?
C60 N1 Ru2 N5 -83.6(4) . . . . ?
C34 N1 Ru2 N3 179.9(6) . . . . ?
C60 N1 Ru2 N3 4.4(4) . . . . ?
N2 Ru2 N5 C43 129.0(19) . . . . ?
N7 Ru2 N5 C43 174.6(3) . . . . ?
N4 Ru2 N5 C43 84.1(2) . . . . ?
N3 Ru2 N5 C43 -89.4(2) . . . . ?
N1 Ru2 N5 C43 -8.9(3) . . . . ?
N2 Ru2 N5 C47 -54(2) . . . . ?
N7 Ru2 N5 C47 -8.3(2) . . . . ?
N4 Ru2 N5 C47 -98.8(2) . . . . ?
N3 Ru2 N5 C47 87.7(2) . . . . ?
N1 Ru2 N5 C47 168.2(2) . . . . ?
C47 N5 C43 C44 0.0 . . . . ?
Ru2 N5 C43 C44 177.0(3) . . . . ?
N5 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 N5 0.0 . . . . ?
C45 C46 C47 C29 173.8(4) . . . . ?
C43 N5 C47 C46 0.0 . . . . ?
Ru2 N5 C47 C46 -177.2(3) . . . . ?
C43 N5 C47 C29 -174.5(3) . . . . ?
Ru2 N5 C47 C29 8.3(3) . . . . ?
C31 C29 C47 C46 0.9(6) . . . . ?
N7 C29 C47 C46 -176.7(3) . . . . ?
C31 C29 C47 N5 175.0(4) . . . . ?
N7 C29 C47 N5 -2.6(5) . . . . ?
C51 C48 C49 C54 -4(4) . . . . ?
C51 C48 C49 C50 175(2) . . . . ?
C48 C49 C50 O11 27(4) . . . . ?
C54 C49 C50 O11 -154(3) . . . . ?
C48 C49 C50 O12 -158(2) . . . . ?
C54 C49 C50 O12 21(4) . . . . ?
C49 C48 C51 C53 3(4) . . . . ?
O11 C50 O12 Zn2 -6(3) . . . 1_665 ?
C49 C50 O12 Zn2 178.3(16) . . . 1_665 ?
C54 C52 C53 C51 -3(4) . . . . ?
C54 C52 C53 C55 174(3) . . . . ?
C48 C51 C53 C52 1(4) . . . . ?
C48 C51 C53 C55 -176(3) . . . . ?
C48 C49 C54 C52 2(4) . . . . ?
C50 C49 C54 C52 -177(2) . . . . ?
C53 C52 C54 C49 1(4) . . . . ?
Zn1 O7 C55 O13 4(8) . . . . ?
Zn1 O7 C55 O13 -111(5) 2_677 . . . ?
Zn1 O7 C55 C53 -168(3) . . . . ?
Zn1 O7 C55 C53 77(5) 2_677 . . . ?
C52 C53 C55 O13 38(6) . . . . ?
C51 C53 C55 O13 -146(4) . . . . ?
C52 C53 C55 O7 -150(5) . . . . ?
C51 C53 C55 O7 27(6) . . . . ?
O5 Zn1 O14 C61 -45.8(5) . . . . ?
O3 Zn1 O14 C61 158.0(4) . . . . ?
O7 Zn1 O14 C61 170(22) . . . . ?
O4 Zn1 O14 C61 64.0(5) . . . . ?
O7 Zn1 O14 C61 -123.0(8) 2_677 . . . ?
O14 Zn1 O14 C61 -127.5(6) 2_677 . . . ?
O5 Zn1 O14 Zn1 81.68(15) . . . 2_677 ?
O3 Zn1 O14 Zn1 -74.5(2) . . . 2_677 ?
O7 Zn1 O14 Zn1 -62(21) . . . 2_677 ?
O4 Zn1 O14 Zn1 -168.48(15) . . . 2_677 ?
O7 Zn1 O14 Zn1 4.5(13) 2_677 . . 2_677 ?
O14 Zn1 O14 Zn1 0.0 2_677 . . 2_677 ?
O16 C56 N6 C58 179.9(3) . . . . ?
O16 C56 N6 C57 -0.3(4) . . . . ?
C23 N2 C59 C20 -3.6(8) . . . . ?
Ru2 N2 C59 C20 172.2(4) . . . . ?
C21 C20 C59 N2 -1.4(8) . . . . ?
C32 C30 N7 C29 -7.2(8) . . . . ?
C32 C30 N7 Ru2 -174.7(4) . . . . ?
C31 C29 N7 C30 8.3(7) . . . . ?
C47 C29 N7 C30 -174.0(4) . . . . ?
C31 C29 N7 Ru2 178.1(4) . . . . ?
C47 C29 N7 Ru2 -4.2(5) . . . . ?
N2 Ru2 N7 C30 -10.4(6) . . . . ?
N4 Ru2 N7 C30 -90.2(5) . . . . ?
N5 Ru2 N7 C30 174.2(6) . . . . ?
N3 Ru2 N7 C30 85.7(5) . . . . ?
N1 Ru2 N7 C30 106(4) . . . . ?
N2 Ru2 N7 C29 -178.0(4) . . . . ?
N4 Ru2 N7 C29 102.2(4) . . . . ?
N5 Ru2 N7 C29 6.5(3) . . . . ?
N3 Ru2 N7 C29 -81.9(4) . . . . ?
N1 Ru2 N7 C29 -62(4) . . . . ?
C36 C33 C60 N1 -0.3(9) . . . . ?
C36 C33 C60 C24 -175.1(6) . . . . ?
C34 N1 C60 C33 5.1(8) . . . . ?
Ru2 N1 C60 C33 -178.9(4) . . . . ?
C34 N1 C60 C24 -179.8(5) . . . . ?
Ru2 N1 C60 C24 -3.8(6) . . . . ?
C25 C24 C60 C33 -0.8(6) . . . . ?
N3 C24 C60 C33 175.0(4) . . . . ?
C25 C24 C60 N1 -175.7(3) . . . . ?
N3 C24 C60 N1 0.0(5) . . . . ?
Zn1 O14 C61 O10 6.2(7) . . . . ?
Zn1 O14 C61 O10 -108.8(4) 2_677 . . . ?
Zn1 O14 C61 C13 -174.0(3) . . . . ?
Zn1 O14 C61 C13 71.1(5) 2_677 . . . ?
C15 C13 C61 O10 -173.2(4) . . . . ?
C19 C13 C61 O10 7.5(5) . . . . ?
C15 C13 C61 O14 7.0(6) . . . . ?
C19 C13 C61 O14 -172.4(5) . . . . ?
C65 N17 C64 O26 0.1(4) . . . . ?
C66 N17 C64 O26 179.9(4) . . . . ?
O23 C67 N18 C69 -0.2(4) . . . . ?
O23 C67 N18 C68 -179.9(3) . . . . ?
C70 N19 C72 O27 179.8(5) . . . . ?
C71 N19 C72 O27 -0.2(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        66.60
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.074
