#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:24:26 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179629 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/93/4509302.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509302
loop_
_publ_author_name
'Sereda, Olha'
'Stoeckli-Evans, Helen'
'Dolomanov, Oleg'
'Filinchuk, Yaroslav'
'Pattison, Phil'
_publ_section_title
;
 Transformation of a Chiral Nanoporous Bimetallic Cyano-Bridged Framework
 Triggered by Dehydration/Rehydration
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3168
_journal_paper_doi               10.1021/cg801193r
_journal_volume                  9
_journal_year                    2009
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C30 H56 Cu2 N14 Ru, 6(H2 O)'
_chemical_formula_sum            'C30 H68 Cu2 N14 O6 Ru'
_chemical_formula_weight         949.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 119.062(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.9979(11)
_cell_length_b                   17.8507(11)
_cell_length_c                   15.5853(8)
_cell_measurement_reflns_used    31164
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      1.5
_cell_volume                     4619.9(5)
_computing_cell_refinement       'X-Area V1.26'
_computing_data_collection       'X-Area V1.26 (STOE, 2005)'
_computing_data_reduction        'X-RED32 V1.26 (STOE, 2005)'
_computing_molecular_graphics    'PLATON  (Spek, 2009)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'omega and phi scans'
_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  0.0719
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23973
_diffrn_reflns_theta_full        25.64
_diffrn_reflns_theta_max         25.64
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULscanABS (Spek, 2009)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.878
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.175
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         8713
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1722P)²+1.6445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2075
_refine_ls_wR_factor_ref         0.2153
_reflns_number_gt                7769
_reflns_number_total             8713
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cg801193rsup1.cif
_cod_data_source_block           cpd1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4509302
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Ru1 Ru Uani 0.00000 0.00752(3) 0.50000 1.000 0.0306(3) . .
Ru2 Ru Uani 0.00000 0.30473(3) 0.00000 1.000 0.0318(3) . .
Cu1 Cu Uani -0.00204(8) 0.15610(8) 0.24498(9) 1.000 0.0394(3) . .
Cu2 Cu Uani 0.25004(7) -0.09417(8) 0.74702(8) 1.000 0.0365(2) . .
N1 N Uani -0.0595(5) -0.1232(5) 0.5915(6) 1.000 0.047(3) . .
N2 N Uani 0.1597(5) 0.0162(4) 0.7099(5) 1.000 0.043(2) . .
N3 N Uani 0.0872(5) 0.1315(5) 0.4320(6) 1.000 0.046(3) . .
N4 N Uani -0.0241(4) 0.0452(4) 0.2131(5) 1.000 0.037(2) . .
N5 N Uani 0.0959(4) 0.1382(4) 0.2283(5) 1.000 0.041(2) . .
N6 N Uani -0.0974(6) 0.1721(4) 0.2602(6) 1.000 0.052(3) . .
N7 N Uani 0.0184(5) 0.2662(5) 0.2761(5) 1.000 0.042(2) . .
N8 N Uani -0.0880(5) 0.1807(5) 0.0573(6) 1.000 0.048(3) . .
N9 N Uani 0.1561(5) 0.2985(5) 0.2101(5) 1.000 0.044(2) . .
N10 N Uani 0.0546(6) 0.4342(6) -0.0937(6) 1.000 0.067(3) . .
N11 N Uani 0.2708(4) -0.0870(5) 0.8871(5) 1.000 0.040(2) . .
N12 N Uani 0.1607(5) -0.1641(4) 0.7280(5) 1.000 0.042(2) . .
N13 N Uani 0.2306(4) -0.1033(4) 0.6098(4) 1.000 0.038(2) . .
N14 N Uani 0.3424(5) -0.0239(4) 0.7657(5) 1.000 0.042(2) . .
C1 C Uani -0.0438(5) -0.0749(5) 0.5553(6) 1.000 0.035(3) . .
C2 C Uani 0.1008(5) 0.0108(5) 0.6306(6) 1.000 0.034(2) . .
C3 C Uani 0.0552(5) 0.0861(5) 0.4573(6) 1.000 0.038(3) . .
C4 C Uani 0.0249(5) 0.0197(4) 0.1707(6) 1.000 0.039(2) . .
C5 C Uani 0.0350(6) -0.0668(5) 0.1715(7) 1.000 0.045(3) . .
C6 C Uani 0.0900(6) -0.0887(6) 0.1307(7) 1.000 0.056(3) . .
C7 C Uani 0.1724(6) -0.0490(5) 0.1866(7) 1.000 0.057(3) . .
C8 C Uani 0.1648(6) 0.0326(6) 0.1880(8) 1.000 0.056(3) . .
C9 C Uani 0.1089(4) 0.0555(5) 0.2294(6) 1.000 0.041(2) . .
C10 C Uani -0.0865(5) 0.2425(4) 0.3164(6) 1.000 0.041(3) . .
C11 C Uani -0.1605(6) 0.2691(6) 0.3186(7) 1.000 0.045(3) . .
C12 C Uani -0.1451(6) 0.3399(6) 0.3740(7) 1.000 0.060(3) . .
C13 C Uani -0.1100(7) 0.4017(6) 0.3343(8) 1.000 0.061(3) . .
C14 C Uani -0.0350(6) 0.3710(6) 0.3318(7) 1.000 0.051(3) . .
C15 C Uani -0.0530(5) 0.3008(4) 0.2760(5) 1.000 0.038(2) . .
C16 C Uani -0.0539(5) 0.2236(5) 0.0412(6) 1.000 0.035(3) . .
C17 C Uani 0.1011(6) 0.3013(5) 0.1345(6) 1.000 0.039(3) . .
C18 C Uani 0.0371(6) 0.3866(5) -0.0575(6) 1.000 0.041(3) . .
C19 C Uani 0.2647(5) -0.0331(4) 0.5888(6) 1.000 0.041(3) . .
C20 C Uani 0.2668(6) -0.0386(6) 0.4951(6) 1.000 0.045(3) . .
C21 C Uani 0.3017(6) 0.0331(5) 0.4754(7) 1.000 0.055(3) . .
C22 C Uani 0.3903(6) 0.0411(6) 0.5646(8) 1.000 0.066(4) . .
C23 C Uani 0.3891(6) 0.0460(6) 0.6609(7) 1.000 0.054(3) . .
C24 C Uani 0.3482(4) -0.0241(5) 0.6760(5) 1.000 0.042(2) . .
C25 C Uani 0.2100(5) -0.1287(4) 0.8985(5) 1.000 0.038(2) . .
C26 C Uani 0.2400(7) -0.1545(6) 1.0061(7) 1.000 0.052(3) . .
C27 C Uani 0.1721(7) -0.2008(6) 1.0091(6) 1.000 0.055(3) . .
C28 C Uani 0.1383(7) -0.2612(6) 0.9399(7) 1.000 0.065(3) . .
C29 C Uani 0.1135(6) -0.2357(6) 0.8305(7) 1.000 0.054(3) . .
C30 C Uani 0.1817(5) -0.1939(5) 0.8278(5) 1.000 0.041(2) . .
O1 O Uani 0.5214(5) 0.2228(4) 0.4293(7) 0.750 0.062(3) . .
O2 O Uani 0.3385(5) 0.2756(5) 0.6373(6) 0.750 0.053(3) . .
O3 O Uani 0.2065(4) 0.2362(4) 0.4580(5) 0.750 0.038(2) . .
O4 O Uani 0.2978(4) 0.5665(4) 0.0378(5) 1.000 0.054(2) . .
O5 O Uani 0.6078(8) 0.1958(6) 0.1831(8) 0.500 0.037(3) . .
O6 O Uani 0.2068(12) 0.6064(7) 0.1296(12) 0.500 0.069(6) . .
O7 O Uani 0.3363(6) 0.0298(6) 0.1359(6) 0.500 0.033(3) . .
O8 O Uani 0.3915(5) 0.1052(5) 0.3215(6) 0.750 0.046(3) . .
O9 O Uani 0.2858(9) 0.2047(6) 0.3562(10) 0.500 0.051(5) . .
H4A H Uiso -0.00010 0.03770 0.10130 1.000 0.0470 calc R
H4C H Uiso -0.01210 0.01850 0.26910 1.000 0.0440 . R
H4D H Uiso -0.07760 0.03810 0.16870 1.000 0.0440 . R
H5A H Uiso 0.05770 -0.08560 0.23960 1.000 0.0540 calc R
H5B H Uiso -0.01840 -0.09040 0.13160 1.000 0.0540 calc R
H5C H Uiso 0.14030 0.16050 0.27900 1.000 0.0490 . R
H5D H Uiso 0.08820 0.15860 0.17020 1.000 0.0490 . R
H6A H Uiso 0.06420 -0.07510 0.06040 1.000 0.0670 calc R
H6B H Uiso 0.09810 -0.14360 0.13610 1.000 0.0670 calc R
H6C H Uiso -0.14280 0.17540 0.19970 1.000 0.0630 . R
H6D H Uiso -0.10370 0.13250 0.29360 1.000 0.0630 . R
H7A H Uiso 0.20100 -0.06780 0.25490 1.000 0.0690 calc R
H7B H Uiso 0.20530 -0.06180 0.15510 1.000 0.0690 calc R
H7C H Uiso 0.06310 0.27250 0.33670 1.000 0.0510 . R
H7D H Uiso 0.02800 0.28940 0.23000 1.000 0.0510 . R
H8A H Uiso 0.14290 0.05230 0.12040 1.000 0.0670 calc R
H8B H Uiso 0.21870 0.05500 0.22880 1.000 0.0670 calc R
H9A H Uiso 0.13350 0.03770 0.29890 1.000 0.0490 calc R
H10A H Uiso -0.04440 0.23260 0.38580 1.000 0.0500 calc R
H11A H Uiso -0.20450 0.27680 0.25060 1.000 0.0540 calc R
H11B H Uiso -0.17810 0.23030 0.34950 1.000 0.0540 calc R
H11C H Uiso 0.26960 -0.03760 0.90320 1.000 0.0470 . R
H11D H Uiso 0.32100 -0.10590 0.92910 1.000 0.0470 . R
H12A H Uiso -0.10670 0.33050 0.44410 1.000 0.0720 calc R
H12B H Uiso -0.19610 0.35820 0.36940 1.000 0.0720 calc R
H12C H Uiso 0.11240 -0.13900 0.70130 1.000 0.0500 . R
H12D H Uiso 0.15640 -0.20260 0.68640 1.000 0.0500 . R
H13A H Uiso -0.15120 0.41680 0.26730 1.000 0.0730 calc R
H13B H Uiso -0.09510 0.44640 0.37720 1.000 0.0730 calc R
H13C H Uiso 0.17630 -0.10690 0.56660 1.000 0.0450 . R
H13D H Uiso 0.25560 -0.14530 0.60340 1.000 0.0450 . R
H14A H Uiso -0.01570 0.40880 0.30150 1.000 0.0610 calc R
H14B H Uiso 0.00850 0.36220 0.39980 1.000 0.0610 calc R
H14C H Uiso 0.39010 -0.04020 0.81740 1.000 0.0500 . R
H14D H Uiso 0.33240 0.02390 0.77910 1.000 0.0500 . R
H15A H Uiso -0.09430 0.31140 0.20640 1.000 0.0460 calc R
H19A H Uiso 0.23100 0.01080 0.58570 1.000 0.0500 calc R
H20A H Uiso 0.21150 -0.04680 0.44050 1.000 0.0540 calc R
H20B H Uiso 0.30010 -0.08210 0.49780 1.000 0.0540 calc R
H21A H Uiso 0.26880 0.07720 0.47190 1.000 0.0660 calc R
H21B H Uiso 0.30280 0.02890 0.41270 1.000 0.0660 calc R
H22A H Uiso 0.42280 -0.00270 0.56600 1.000 0.0800 calc R
H22B H Uiso 0.41570 0.08670 0.55580 1.000 0.0800 calc R
H23A H Uiso 0.35950 0.09150 0.66120 1.000 0.0640 calc R
H23B H Uiso 0.44500 0.05000 0.71570 1.000 0.0640 calc R
H24A H Uiso 0.38060 -0.06890 0.67800 1.000 0.0500 calc R
H25A H Uiso 0.16290 -0.09470 0.87970 1.000 0.0450 calc R
H26A H Uiso 0.28910 -0.18550 1.02910 1.000 0.0620 calc R
H26B H Uiso 0.25320 -0.11030 1.04970 1.000 0.0620 calc R
H27A H Uiso 0.19370 -0.22190 1.07600 1.000 0.0660 calc R
H27B H Uiso 0.12800 -0.16610 0.99850 1.000 0.0660 calc R
H28A H Uiso 0.09010 -0.28070 0.94140 1.000 0.0780 calc R
H28B H Uiso 0.17800 -0.30240 0.95960 1.000 0.0780 calc R
H29A H Uiso 0.09930 -0.28030 0.78760 1.000 0.0640 calc R
H29B H Uiso 0.06540 -0.20290 0.80500 1.000 0.0640 calc R
H30A H Uiso 0.22780 -0.22940 0.84850 1.000 0.0490 calc 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'
Cu Cu 0.3201 1.2651 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 C2 88.7(4) . . yes
C1 Ru1 C3 173.9(4) . . yes
C1 Ru1 C1 89.6(4) . 2_556 yes
C1 Ru1 C2 93.7(4) . 2_556 yes
C1 Ru1 C3 88.8(4) . 2_556 yes
C2 Ru1 C3 85.6(4) . . yes
C1 Ru1 C2 93.7(4) 2_556 . yes
C2 Ru1 C2 176.7(4) . 2_556 yes
C2 Ru1 C3 92.2(4) . 2_556 yes
C1 Ru1 C3 88.8(4) 2_556 . yes
C2 Ru1 C3 92.2(4) 2_556 . yes
C3 Ru1 C3 93.5(4) . 2_556 yes
C1 Ru1 C2 88.7(4) 2_556 2_556 yes
C1 Ru1 C3 173.9(4) 2_556 2_556 yes
C2 Ru1 C3 85.6(4) 2_556 2_556 yes
C16 Ru2 C17 91.2(4) . . yes
C16 Ru2 C18 171.7(4) . . yes
C16 Ru2 C16 90.0(4) . 2_555 yes
C16 Ru2 C17 86.4(4) . 2_555 yes
C16 Ru2 C18 92.1(4) . 2_555 yes
C17 Ru2 C18 96.9(4) . . yes
C16 Ru2 C17 86.4(4) 2_555 . yes
C17 Ru2 C17 176.6(4) . 2_555 yes
C17 Ru2 C18 85.6(4) . 2_555 yes
C16 Ru2 C18 92.1(4) 2_555 . yes
C17 Ru2 C18 85.6(4) 2_555 . yes
C18 Ru2 C18 86.9(4) . 2_555 yes
C16 Ru2 C17 91.2(4) 2_555 2_555 yes
C16 Ru2 C18 171.7(4) 2_555 2_555 yes
C17 Ru2 C18 96.9(4) 2_555 2_555 yes
N3 Cu1 N4 93.1(3) . . yes
N3 Cu1 N5 88.7(3) . . yes
N3 Cu1 N6 91.5(3) . . yes
N3 Cu1 N7 87.2(3) . . yes
N3 Cu1 N8 178.5(3) . . yes
N4 Cu1 N5 84.7(3) . . yes
N4 Cu1 N6 94.5(3) . . yes
N4 Cu1 N7 179.3(4) . . yes
N4 Cu1 N8 87.0(3) . . yes
N5 Cu1 N6 179.2(3) . . yes
N5 Cu1 N7 95.9(4) . . yes
N5 Cu1 N8 89.8(3) . . yes
N6 Cu1 N7 84.8(4) . . yes
N6 Cu1 N8 90.0(3) . . yes
N7 Cu1 N8 92.8(3) . . yes
N2 Cu2 N11 87.2(3) . . yes
N2 Cu2 N12 91.1(3) . . yes
N2 Cu2 N13 93.9(3) . . yes
N2 Cu2 N14 89.7(3) . . yes
N2 Cu2 N9 177.8(3) . 4_546 yes
N11 Cu2 N12 84.6(3) . . yes
N11 Cu2 N13 178.8(3) . . yes
N11 Cu2 N14 95.9(3) . . yes
N9 Cu2 N11 91.2(3) 4_546 . yes
N12 Cu2 N13 95.1(3) . . yes
N12 Cu2 N14 179.0(3) . . yes
N9 Cu2 N12 90.3(3) 4_546 . yes
N13 Cu2 N14 84.4(3) . . yes
N9 Cu2 N13 87.7(3) 4_546 . yes
N9 Cu2 N14 88.9(3) 4_546 . yes
Cu2 N2 C2 111.6(6) . . yes
Cu1 N3 C3 109.1(7) . . yes
Cu1 N4 C4 108.3(5) . . yes
Cu1 N5 C9 108.1(6) . . yes
Cu1 N6 C10 108.8(7) . . yes
Cu1 N7 C15 109.6(6) . . yes
Cu1 N8 C16 104.7(7) . . yes
Cu2 N9 C17 115.2(7) 4_556 . yes
Cu2 N11 C25 110.4(5) . . yes
Cu2 N12 C30 106.7(6) . . yes
Cu2 N13 C19 106.7(5) . . yes
Cu2 N14 C24 108.7(5) . . yes
Cu1 N4 H4C 110.00 . . no
Cu1 N4 H4D 110.00 . . no
C4 N4 H4C 111.00 . . no
C4 N4 H4D 109.00 . . no
H4C N4 H4D 108.00 . . no
Cu1 N5 H5C 110.00 . . no
Cu1 N5 H5D 110.00 . . no
C9 N5 H5C 110.00 . . no
C9 N5 H5D 110.00 . . no
H5C N5 H5D 108.00 . . no
Cu1 N6 H6C 110.00 . . no
Cu1 N6 H6D 110.00 . . no
C10 N6 H6C 110.00 . . no
C10 N6 H6D 110.00 . . no
H6C N6 H6D 108.00 . . no
C15 N7 H7C 110.00 . . no
C15 N7 H7D 110.00 . . no
H7C N7 H7D 108.00 . . no
Cu1 N7 H7D 110.00 . . no
Cu1 N7 H7C 110.00 . . no
Cu2 N11 H11D 110.00 . . no
Cu2 N11 H11C 110.00 . . no
H11C N11 H11D 108.00 . . no
C25 N11 H11C 109.00 . . no
C25 N11 H11D 110.00 . . no
C30 N12 H12C 110.00 . . no
C30 N12 H12D 111.00 . . no
H12C N12 H12D 109.00 . . no
Cu2 N12 H12D 110.00 . . no
Cu2 N12 H12C 110.00 . . no
Cu2 N13 H13D 110.00 . . no
Cu2 N13 H13C 110.00 . . no
C19 N13 H13D 111.00 . . no
H13C N13 H13D 109.00 . . no
C19 N13 H13C 110.00 . . no
Cu2 N14 H14C 110.00 . . no
Cu2 N14 H14D 110.00 . . no
C24 N14 H14D 110.00 . . no
H14C N14 H14D 109.00 . . no
C24 N14 H14C 110.00 . . no
Ru1 C1 N1 172.5(9) . . yes
Ru1 C2 N2 176.5(8) . . yes
Ru1 C3 N3 179.6(8) . . yes
N4 C4 C5 114.3(8) . . yes
N4 C4 C9 107.9(6) . . yes
C5 C4 C9 108.6(8) . . no
C4 C5 C6 111.1(9) . . no
C5 C6 C7 111.2(8) . . no
C6 C7 C8 112.6(10) . . no
C7 C8 C9 111.3(9) . . no
N5 C9 C4 106.6(7) . . yes
C4 C9 C8 111.5(8) . . no
N5 C9 C8 113.6(8) . . yes
N6 C10 C11 114.6(9) . . yes
N6 C10 C15 107.7(7) . . yes
C11 C10 C15 112.4(7) . . no
C10 C11 C12 111.3(9) . . no
C11 C12 C13 111.9(9) . . no
C12 C13 C14 109.6(9) . . no
C13 C14 C15 111.4(9) . . no
C10 C15 C14 111.5(7) . . no
N7 C15 C10 106.4(7) . . yes
N7 C15 C14 113.8(8) . . yes
Ru2 C16 N8 174.9(8) . . yes
Ru2 C17 N9 178.2(10) . . yes
Ru2 C18 N10 176.7(10) . . yes
N13 C19 C24 105.4(6) . . yes
N13 C19 C20 112.1(7) . . yes
C20 C19 C24 111.9(9) . . no
C19 C20 C21 111.2(8) . . no
C20 C21 C22 106.1(8) . . no
C21 C22 C23 110.7(10) . . no
C22 C23 C24 110.7(8) . . no
N14 C24 C19 109.1(7) . . yes
N14 C24 C23 114.9(7) . . yes
C19 C24 C23 109.5(7) . . no
N11 C25 C26 112.7(8) . . yes
N11 C25 C30 109.1(7) . . yes
C26 C25 C30 111.9(7) . . no
C25 C26 C27 108.4(8) . . no
C26 C27 C28 116.9(10) . . no
C27 C28 C29 112.3(9) . . no
C28 C29 C30 110.9(8) . . no
C25 C30 C29 111.5(8) . . no
N12 C30 C25 107.7(7) . . yes
N12 C30 C29 113.8(7) . . yes
N4 C4 H4A 109.00 . . no
C5 C4 H4A 109.00 . . no
C9 C4 H4A 109.00 . . no
C4 C5 H5A 109.00 . . no
C4 C5 H5B 109.00 . . no
C6 C5 H5A 109.00 . . no
C6 C5 H5B 109.00 . . no
H5A C5 H5B 108.00 . . no
C5 C6 H6A 109.00 . . no
C5 C6 H6B 109.00 . . no
C7 C6 H6A 109.00 . . no
C7 C6 H6B 109.00 . . no
H6A C6 H6B 108.00 . . no
C6 C7 H7A 109.00 . . no
C6 C7 H7B 109.00 . . no
C8 C7 H7A 109.00 . . no
C8 C7 H7B 109.00 . . no
H7A C7 H7B 108.00 . . no
C7 C8 H8A 109.00 . . no
C7 C8 H8B 109.00 . . no
C9 C8 H8A 109.00 . . no
C9 C8 H8B 109.00 . . no
H8A C8 H8B 108.00 . . no
N5 C9 H9A 108.00 . . no
C4 C9 H9A 108.00 . . no
C8 C9 H9A 108.00 . . no
N6 C10 H10A 107.00 . . no
C11 C10 H10A 107.00 . . no
C15 C10 H10A 107.00 . . no
C10 C11 H11A 109.00 . . no
C10 C11 H11B 109.00 . . no
C12 C11 H11A 109.00 . . no
C12 C11 H11B 109.00 . . no
H11A C11 H11B 108.00 . . no
C11 C12 H12A 109.00 . . no
C11 C12 H12B 109.00 . . no
C13 C12 H12A 109.00 . . no
C13 C12 H12B 109.00 . . no
H12A C12 H12B 108.00 . . no
C12 C13 H13A 110.00 . . no
C12 C13 H13B 110.00 . . no
C14 C13 H13A 110.00 . . no
C14 C13 H13B 110.00 . . no
H13A C13 H13B 108.00 . . no
C13 C14 H14A 109.00 . . no
C13 C14 H14B 109.00 . . no
C15 C14 H14A 109.00 . . no
C15 C14 H14B 109.00 . . no
H14A C14 H14B 108.00 . . no
N7 C15 H15A 108.00 . . no
C10 C15 H15A 108.00 . . no
C14 C15 H15A 108.00 . . no
N13 C19 H19A 109.00 . . no
C20 C19 H19A 109.00 . . no
C24 C19 H19A 109.00 . . no
C19 C20 H20A 109.00 . . no
C19 C20 H20B 109.00 . . no
C21 C20 H20A 109.00 . . no
C21 C20 H20B 109.00 . . no
H20A C20 H20B 108.00 . . no
C20 C21 H21A 111.00 . . no
C20 C21 H21B 111.00 . . no
C22 C21 H21A 110.00 . . no
C22 C21 H21B 110.00 . . no
H21A C21 H21B 109.00 . . no
C21 C22 H22A 109.00 . . no
C21 C22 H22B 110.00 . . no
C23 C22 H22A 109.00 . . no
C23 C22 H22B 109.00 . . no
H22A C22 H22B 108.00 . . no
C22 C23 H23A 110.00 . . no
C22 C23 H23B 109.00 . . no
C24 C23 H23A 110.00 . . no
C24 C23 H23B 110.00 . . no
H23A C23 H23B 108.00 . . no
N14 C24 H24A 108.00 . . no
C19 C24 H24A 108.00 . . no
C23 C24 H24A 108.00 . . no
N11 C25 H25A 108.00 . . no
C26 C25 H25A 108.00 . . no
C30 C25 H25A 108.00 . . no
C25 C26 H26A 110.00 . . no
C25 C26 H26B 110.00 . . no
C27 C26 H26A 110.00 . . no
C27 C26 H26B 110.00 . . no
H26A C26 H26B 108.00 . . no
C26 C27 H27A 108.00 . . no
C26 C27 H27B 108.00 . . no
C28 C27 H27A 108.00 . . no
C28 C27 H27B 108.00 . . no
H27A C27 H27B 107.00 . . no
C27 C28 H28A 109.00 . . no
C27 C28 H28B 109.00 . . no
C29 C28 H28A 109.00 . . no
C29 C28 H28B 109.00 . . no
H28A C28 H28B 108.00 . . no
C28 C29 H29A 110.00 . . no
C28 C29 H29B 109.00 . . no
C30 C29 H29A 110.00 . . no
C30 C29 H29B 109.00 . . no
H29A C29 H29B 108.00 . . no
N12 C30 H30A 108.00 . . no
C25 C30 H30A 108.00 . . no
C29 C30 H30A 108.00 . . no
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
Ru1 C1 2.073(9) . yes
Ru1 C2 2.007(9) . yes
Ru1 C3 2.047(10) . yes
Ru1 C1 2.073(9) 2_556 yes
Ru1 C2 2.007(9) 2_556 yes
Ru1 C3 2.047(10) 2_556 yes
Ru2 C16 2.049(10) . yes
Ru2 C17 2.043(9) . yes
Ru2 C18 2.012(10) . yes
Ru2 C16 2.049(10) 2_555 yes
Ru2 C17 2.043(9) 2_555 yes
Ru2 C18 2.012(10) 2_555 yes
Cu1 N3 2.600(8) . yes
Cu1 N4 2.035(7) . yes
Cu1 N5 2.025(9) . yes
Cu1 N6 1.959(12) . yes
Cu1 N7 2.016(9) . yes
Cu1 N8 2.603(8) . yes
Cu2 N2 2.489(8) . yes
Cu2 N11 2.025(7) . yes
Cu2 N12 2.010(9) . yes
Cu2 N13 1.992(6) . yes
Cu2 N14 2.059(9) . yes
Cu2 N9 2.478(9) 4_546 yes
N1 C1 1.146(13) . yes
N2 C2 1.202(12) . yes
N3 C3 1.189(14) . yes
N4 C4 1.452(13) . yes
N5 C9 1.496(11) . yes
N6 C10 1.488(11) . yes
N7 C15 1.490(14) . yes
N8 C16 1.108(14) . yes
N9 C17 1.134(12) . yes
N10 C18 1.155(15) . yes
N11 C25 1.456(13) . yes
N12 C30 1.503(10) . yes
N13 C19 1.518(11) . yes
N14 C24 1.455(11) . yes
N4 H4D 0.9200 . no
N4 H4C 0.9200 . no
N5 H5C 0.9200 . no
N5 H5D 0.9200 . no
N6 H6D 0.9200 . no
N6 H6C 0.9200 . no
N7 H7C 0.9200 . no
N7 H7D 0.9200 . no
N11 H11C 0.9200 . no
N11 H11D 0.9200 . no
N12 H12C 0.9200 . no
N12 H12D 0.9200 . no
N13 H13C 0.9200 . no
N13 H13D 0.9200 . no
N14 H14C 0.9200 . no
N14 H14D 0.9200 . no
C4 C5 1.555(12) . no
C4 C9 1.541(13) . no
C5 C6 1.515(17) . no
C6 C7 1.545(16) . no
C7 C8 1.465(14) . no
C8 C9 1.542(15) . no
C10 C11 1.500(16) . no
C10 C15 1.508(12) . no
C11 C12 1.478(15) . no
C12 C13 1.564(17) . no
C13 C14 1.545(19) . no
C14 C15 1.468(13) . no
C19 C20 1.483(13) . no
C19 C24 1.515(12) . no
C20 C21 1.539(15) . no
C21 C22 1.585(16) . no
C22 C23 1.515(15) . no
C23 C24 1.550(14) . no
C25 C30 1.511(11) . no
C25 C26 1.556(12) . no
C26 C27 1.552(19) . no
C27 C28 1.437(14) . no
C28 C29 1.599(14) . no
C29 C30 1.513(16) . no
C4 H4A 1.0000 . no
C5 H5A 0.9900 . no
C5 H5B 0.9900 . no
C6 H6A 0.9900 . no
C6 H6B 0.9900 . no
C7 H7A 0.9900 . no
C7 H7B 0.9900 . no
C8 H8A 0.9900 . no
C8 H8B 0.9900 . no
C9 H9A 1.0000 . no
C10 H10A 1.0000 . no
C11 H11A 0.9900 . no
C11 H11B 0.9900 . no
C12 H12A 0.9900 . no
C12 H12B 0.9900 . no
C13 H13A 0.9900 . no
C13 H13B 0.9900 . no
C14 H14A 0.9900 . no
C14 H14B 0.9900 . no
C15 H15A 1.0000 . no
C19 H19A 1.0000 . no
C20 H20A 0.9900 . no
C20 H20B 0.9900 . no
C21 H21A 0.9900 . no
C21 H21B 0.9900 . no
C22 H22A 0.9900 . no
C22 H22B 0.9900 . no
C23 H23A 0.9900 . no
C23 H23B 0.9900 . no
C24 H24A 1.0000 . no
C25 H25A 1.0000 . no
C26 H26A 0.9900 . no
C26 H26B 0.9900 . no
C27 H27A 0.9900 . no
C27 H27B 0.9900 . no
C28 H28A 0.9900 . no
C28 H28B 0.9900 . no
C29 H29A 0.9900 . no
C29 H29B 0.9900 . no
C30 H30A 1.0000 . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Ru2 Cu2 4.8128(13) 3_454 no
Ru1 H6D 3.6100 . no
Ru1 H13C 3.6200 . no
Ru1 H4C 3.5000 . no
Ru1 H6D 3.6100 2_556 no
Ru1 H13C 3.6200 2_556 no
Ru1 H4C 3.5000 2_556 no
Ru2 H5D 3.5100 . no
Ru2 H5D 3.5100 2_555 no
Ru2 H7D 3.3700 2_555 no
Ru2 H7D 3.3700 . no
Ru2 H11D 3.4200 3_454 no
Ru2 H11D 3.4200 4_556 no
Cu1 O3 3.998(8) . no
Cu1 N8 2.603(8) . no
Cu1 C17 4.099(11) . no
Cu1 C2 4.188(10) 2_556 no
Cu1 O4 3.939(8) 3_445 no
Cu2 Ru2 4.8128(13) 3_546 no
Cu2 O6 3.957(13) 4_546 no
Cu2 O9 3.857(11) 4_546 no
O1 N1 2.901(12) 4_556 no
O1 O8 3.048(13) . no
O1 O1 2.694(14) 2_656 no
O2 O3 2.790(11) . no
O2 N1 2.979(14) 3_555 no
O3 Cu1 3.998(8) . no
O3 N3 2.811(13) . no
O3 O2 2.790(11) . no
O4 N4 3.174(11) 3_555 no
O4 O7 2.747(12) 4_555 no
O4 N8 2.884(13) 3_555 no
O4 O6 2.82(2) . no
O4 Cu1 3.939(8) 3_555 no
O6 N14 3.229(19) 4_556 no
O6 O4 2.82(2) . no
O6 N2 3.020(19) 4_556 no
O6 Cu2 3.957(13) 4_556 no
O8 O1 3.048(13) . no
O9 Cu2 3.857(11) 4_556 no
O9 N9 2.934(16) . no
O9 N12 3.088(16) 4_556 no
O1 H22B 2.6700 2_656 no
O3 H5C 2.7900 . no
O3 H13D 2.5600 4_556 no
O3 H7C 2.5300 . no
O4 H11C 2.6600 4_556 no
O4 H4D 2.3100 3_555 no
O5 H23A 2.8800 2_656 no
O6 H6C 2.8000 3_555 no
O6 H14D 2.4000 4_556 no
O6 H11C 2.7000 4_556 no
O7 H13A 2.8000 3_545 no
O7 H26B 2.9100 1_554 no
O8 H29A 2.7200 4_556 no
O9 H5C 2.5500 . no
O9 H12D 2.2600 4_556 no
N1 N13 3.260(11) 2_556 no
N1 O1 2.901(12) 4_546 no
N1 O2 2.979(14) 3_445 no
N2 O6 3.020(19) 4_546 no
N2 N14 3.222(14) . no
N2 N12 3.230(10) . no
N2 N6 3.146(12) 2_556 no
N2 N13 3.292(11) . no
N2 N11 3.133(11) . no
N3 O3 2.811(13) . no
N3 N5 3.260(12) . no
N3 N6 3.297(14) . no
N3 N7 3.211(12) . no
N4 N8 3.218(11) . no
N4 N6 2.933(12) . no
N4 C9 2.421(12) . no
N4 C3 3.423(11) . no
N4 C2 3.447(12) 2_556 no
N4 N5 2.736(11) . no
N4 O4 3.174(11) 3_445 no
N5 N8 3.292(12) . no
N5 N4 2.736(11) . no
N5 N9 3.145(12) . no
N5 C4 2.434(11) . no
N5 C17 3.281(12) . no
N5 C16 3.296(11) . no
N5 N7 3.002(12) . no
N5 N3 3.260(12) . no
N6 C15 2.418(11) . no
N6 N7 2.682(14) . no
N6 N3 3.297(14) . no
N6 C3 3.398(12) . no
N6 C2 3.361(12) 2_556 no
N6 N2 3.146(12) 2_556 no
N6 N8 3.256(13) . no
N6 N4 2.933(12) . no
N7 N6 2.682(14) . no
N7 C16 3.314(11) . no
N7 C17 3.332(14) . no
N7 N9 3.294(14) . no
N7 N5 3.002(12) . no
N7 N3 3.211(12) . no
N7 C10 2.400(14) . no
N8 N5 3.292(12) . no
N8 O4 2.884(13) 3_445 no
N8 N6 3.256(13) . no
N8 N4 3.218(11) . no
N9 N13 3.117(10) 4_556 no
N9 N12 3.198(14) 4_556 no
N9 N5 3.145(12) . no
N9 N11 3.232(12) 4_556 no
N9 N14 3.191(11) 4_556 no
N9 C30 3.410(14) 4_556 no
N9 O9 2.934(16) . no
N9 N7 3.294(14) . no
N10 O7 2.994(16) 4_555 no
N11 N12 2.716(11) . no
N11 C18 3.343(13) 4_546 no
N11 N9 3.232(12) 4_546 no
N11 N2 3.133(11) . no
N11 C30 2.417(13) . no
N11 C17 3.288(14) 4_546 no
N11 N14 3.033(12) . no
N12 C2 3.416(11) . no
N12 N2 3.230(10) . no
N12 O9 3.088(16) 4_546 no
N12 C25 2.433(10) . no
N12 N11 2.716(11) . no
N12 N13 2.952(12) . no
N12 N9 3.198(14) 4_546 no
N13 N2 3.292(11) . no
N13 N14 2.722(10) . no
N13 N12 2.952(12) . no
N13 C24 2.412(11) . no
N13 C1 3.256(12) 2_556 no
N13 N1 3.260(11) 2_556 no
N13 N9 3.117(10) 4_546 no
N13 C2 3.333(13) . no
N14 C17 3.418(11) 4_546 no
N14 N9 3.191(11) 4_546 no
N14 N2 3.222(14) . no
N14 N13 2.722(10) . no
N14 O6 3.229(19) 4_546 no
N14 N11 3.033(12) . no
N14 C19 2.419(11) . no
N1 H5A 2.7000 2_556 no
N1 H12C 2.8700 . no
N1 H13C 2.4000 2_556 no
N2 H12C 2.9000 . no
N2 H11C 2.8700 . no
N2 H14D 2.9200 . no
N2 H6D 2.3200 2_556 no
N2 H19A 2.8500 . no
N3 H7C 2.8400 . no
N3 H10A 2.8800 . no
N4 H6D 2.8500 . no
N6 H4D 2.9000 . no
N8 H4A 2.9400 . no
N8 H6C 2.8700 . no
N9 H5D 2.7400 . no
N9 H5C 2.7600 . no
N9 H13D 2.7400 4_556 no
N9 H7D 2.6000 . no
N9 H30A 2.8100 4_556 no
N10 H11D 2.6100 4_556 no
N10 H14C 2.7700 3_454 no
N12 H13C 2.8600 . no
N13 H12D 2.8600 . no
C1 C1 2.920(14) 2_556 no
C1 C2 2.852(14) . no
C1 C2 2.977(12) 2_556 no
C1 N13 3.256(12) 2_556 no
C1 C3 2.882(13) 2_556 no
C2 N6 3.361(12) 2_556 no
C2 Cu1 4.188(10) 2_556 no
C2 C1 2.852(14) . no
C2 C19 3.564(15) . no
C2 C1 2.977(12) 2_556 no
C2 N4 3.447(12) 2_556 no
C2 C3 2.919(14) 2_556 no
C2 C3 2.753(12) . no
C3 C2 2.753(12) . no
C3 C3 2.980(14) 2_556 no
C3 C1 2.882(13) 2_556 no
C3 C2 2.919(14) 2_556 no
C6 C27 3.592(17) 1_554 no
C16 C18 2.925(13) 2_555 no
C16 C16 2.898(14) 2_555 no
C16 C17 2.800(12) 2_555 no
C16 C17 2.924(15) . no
C17 C18 3.036(12) . no
C17 N7 3.332(14) . no
C17 C16 2.924(15) . no
C17 C18 2.755(15) 2_555 no
C17 N5 3.281(12) . no
C17 Cu1 4.099(11) . no
C17 C16 2.800(12) 2_555 no
C18 C17 3.036(12) . no
C18 C17 2.755(15) 2_555 no
C18 C16 2.925(13) 2_555 no
C18 N11 3.343(13) 4_556 no
C18 C18 2.767(16) 2_555 no
C19 C2 3.564(15) . no
C27 C6 3.592(17) 1_556 no
C1 H4C 2.9300 2_556 no
C1 H13C 2.3700 2_556 no
C1 H12C 2.9600 . no
C2 H12C 2.8600 . no
C2 H19A 2.8800 . no
C2 H6D 2.4600 2_556 no
C2 H4C 2.8000 2_556 no
C2 H13C 2.9800 . no
C3 H6D 2.9700 . no
C3 H4C 2.8400 . no
C6 H27B 2.8500 1_554 no
C6 H6A 3.0100 2_555 no
C7 H13A 3.0200 3_545 no
C12 H20B 2.9500 3_455 no
C12 H7A 3.0700 3_455 no
C14 H22A 2.9800 4_556 no
C16 H5D 2.7200 . no
C16 H7D 2.8300 . no
C17 H14C 2.9100 4_556 no
C17 H11D 2.7100 4_556 no
C17 H5D 2.6400 . no
C17 H7D 2.4900 . no
C18 H14C 2.8300 3_454 no
C18 H11D 2.4600 4_556 no
C18 H7D 2.9200 2_555 no
C20 H12B 3.0100 3_545 no
C21 H9A 3.0400 . no
H4A H6A 2.5900 . no
H4A N8 2.9400 . no
H4A H8A 2.6000 . no
H4C C1 2.9300 2_556 no
H4C C2 2.8000 2_556 no
H4C Ru1 3.5000 . no
H4C C3 2.8400 . no
H4C H5A 2.4500 . no
H4C H9A 2.6000 . no
H4D O4 2.3100 3_445 no
H5A H4C 2.4500 . no
H5A H9A 2.5500 . no
H5A N1 2.7000 2_556 no
H5B H27B 2.4800 2_556 no
H5B H29B 2.5800 2_556 no
H5C O9 2.5500 . no
H5C O3 2.7900 . no
H5C N9 2.7600 . no
H5D H8A 2.4600 . no
H5D N9 2.7400 . no
H5D Ru2 3.5100 . no
H5D C16 2.7200 . no
H5D C17 2.6400 . no
H6A H4A 2.5900 . no
H6A H6A 2.2400 2_555 no
H6A C6 3.0100 2_555 no
H6A H27B 2.4800 1_554 no
H6B H27B 2.5000 1_554 no
H6C H15A 2.5800 . no
H6C H11A 2.4900 . no
H6C O6 2.8000 3_445 no
H6D Ru1 3.6100 . no
H6D C3 2.9700 . no
H6D N2 2.3200 2_556 no
H6D C2 2.4600 2_556 no
H7A C12 3.0700 3_545 no
H7A H9A 2.5500 . no
H7A H12B 2.3200 3_545 no
H7B H26B 2.3900 1_554 no
H7B H13A 2.4500 3_545 no
H7C H14B 2.3700 . no
H7C O3 2.5300 . no
H7D C16 2.8300 . no
H7D N9 2.6000 . no
H7D Ru2 3.3700 . no
H7D C17 2.4900 . no
H7D C18 2.9200 2_555 no
H8A H4A 2.6000 . no
H8A H5D 2.4600 . no
H8B H21B 2.5600 . no
H9A H4C 2.6000 . no
H9A H20A 2.4800 . no
H9A H5A 2.5500 . no
H9A H7A 2.5500 . no
H9A C21 3.0400 . no
H10A H14B 2.4900 . no
H10A H12A 2.5200 . no
H10A N3 2.8800 . no
H11A H6C 2.4900 . no
H11A H15A 2.5800 . no
H11A H27A 2.4600 3_454 no
H11C O4 2.6600 4_546 no
H11C O6 2.7000 4_546 no
H11D Ru2 3.4200 3_546 no
H11D Ru2 3.4200 4_546 no
H11D H26A 2.3900 . no
H11D C17 2.7100 4_546 no
H11D C18 2.4600 4_546 no
H11D N10 2.6100 4_546 no
H12A H14B 2.3000 2_556 no
H12A H10A 2.5200 . no
H12B H7A 2.3200 3_455 no
H12B C20 3.0100 3_455 no
H12B H20B 2.3000 3_455 no
H12C N1 2.8700 . no
H12C C1 2.9600 . no
H12C H29B 2.4700 . no
H12C H25A 2.5900 . no
H12C C2 2.8600 . no
H12D O9 2.2600 4_546 no
H13A H15A 2.5700 . no
H13A C7 3.0200 3_455 no
H13A H7B 2.4500 3_455 no
H13A O7 2.8000 3_455 no
H13C H20A 2.6000 . no
H13C N1 2.4000 2_556 no
H13C Ru1 3.6200 . no
H13C C2 2.9800 . no
H13C C1 2.3700 2_556 no
H13D O3 2.5600 4_546 no
H13D H24A 2.4800 . no
H13D H20B 2.4600 . no
H14A H24A 2.4600 4_556 no
H14A H22A 2.5200 4_556 no
H14B H10A 2.4900 . no
H14B H12A 2.3000 2_556 no
H14B H7C 2.3700 . no
H14C N10 2.7700 3_546 no
H14C C18 2.8300 3_546 no
H14C C17 2.9100 4_546 no
H14D O6 2.4000 4_546 no
H14D H23A 2.4500 . no
H15A H6C 2.5800 . no
H15A H11A 2.5800 . no
H15A H13A 2.5700 . no
H15A H26A 2.5700 3_454 no
H19A H21A 2.5100 . no
H19A N2 2.8500 . no
H19A H23A 2.5700 . no
H19A C2 2.8800 . no
H20A H9A 2.4800 . no
H20A H13C 2.6000 . no
H20B H12B 2.3000 3_545 no
H20B H22A 2.4800 . no
H20B H24A 2.4700 . no
H20B H13D 2.4600 . no
H20B C12 2.9500 3_545 no
H21A H19A 2.5100 . no
H21B H8B 2.5600 . no
H22A H14A 2.5200 4_546 no
H22A C14 2.9800 4_546 no
H22A H20B 2.4800 . no
H22A H24A 2.5400 . no
H22B O1 2.6700 2_656 no
H23A O5 2.8800 2_656 no
H23A H14D 2.4500 . no
H23A H19A 2.5700 . no
H24A H20B 2.4700 . no
H24A H13D 2.4800 . no
H24A H14A 2.4600 4_546 no
H24A H22A 2.5400 . no
H25A H12C 2.5900 . no
H25A H29B 2.5300 . no
H25A H27B 2.5900 . no
H26A H30A 2.5900 . no
H26A H11D 2.3900 . no
H26A H15A 2.5700 3_546 no
H26B O7 2.9100 1_556 no
H26B H7B 2.3900 1_556 no
H27A H11A 2.4600 3_546 no
H27B H6B 2.5000 1_556 no
H27B H25A 2.5900 . no
H27B H6A 2.4800 1_556 no
H27B C6 2.8500 1_556 no
H27B H5B 2.4800 2_556 no
H29A O8 2.7200 4_546 no
H29B H12C 2.4700 . no
H29B H5B 2.5800 2_556 no
H29B H25A 2.5300 . no
H30A N9 2.8100 4_546 no
H30A H26A 2.5900 . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4 H4D O4 0.9200 2.3100 3.174(11) 157.00 3_445 yes
N5 H5C O9 0.9200 2.5500 3.378(18) 151.00 . yes
N6 H6D N2 0.9200 2.3200 3.146(12) 149.00 2_556 yes
N7 H7C O3 0.9200 2.5300 3.354(11) 149.00 . yes
N7 H7D N9 0.9200 2.6000 3.294(14) 132.00 . yes
N11 H11D N10 0.9200 2.6100 3.337(12) 137.00 4_546 yes
N12 H12D O9 0.9200 2.2600 3.088(16) 150.00 4_546 yes
N13 H13C N1 0.9200 2.4000 3.260(11) 155.00 2_556 yes
N13 H13D O3 0.9200 2.5600 3.461(10) 165.00 4_546 yes
N14 H14D O6 0.9200 2.4000 3.229(19) 149.00 4_546 yes
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_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Cu1 N3 C3 -44.1(8) . . . no
N5 Cu1 N3 C3 -128.8(8) . . . no
N6 Cu1 N3 C3 50.5(8) . . . no
N7 Cu1 N3 C3 135.2(8) . . . no
N3 Cu1 N4 C4 -103.9(6) . . . no
N5 Cu1 N4 C4 -15.4(5) . . . no
N6 Cu1 N4 C4 164.4(5) . . . no
N8 Cu1 N4 C4 74.6(6) . . . no
N3 Cu1 N5 C9 78.7(5) . . . no
N4 Cu1 N5 C9 -14.6(5) . . . no
N7 Cu1 N5 C9 165.7(5) . . . no
N8 Cu1 N5 C9 -101.6(5) . . . no
N3 Cu1 N6 C10 68.0(6) . . . no
N4 Cu1 N6 C10 161.3(5) . . . no
N7 Cu1 N6 C10 -19.0(5) . . . no
N8 Cu1 N6 C10 -111.8(6) . . . no
N3 Cu1 N7 C15 -101.4(5) . . . no
N5 Cu1 N7 C15 170.2(5) . . . no
N6 Cu1 N7 C15 -9.6(5) . . . no
N8 Cu1 N7 C15 80.1(5) . . . no
N4 Cu1 N8 C16 -136.9(8) . . . no
N5 Cu1 N8 C16 -52.1(8) . . . no
N6 Cu1 N8 C16 128.6(8) . . . no
N7 Cu1 N8 C16 43.8(8) . . . no
N11 Cu2 N2 C2 -141.6(8) . . . no
N12 Cu2 N2 C2 -57.0(8) . . . no
N13 Cu2 N2 C2 38.1(8) . . . no
N14 Cu2 N2 C2 122.5(8) . . . no
N2 Cu2 N11 C25 87.0(6) . . . no
N12 Cu2 N11 C25 -4.4(6) . . . no
N14 Cu2 N11 C25 176.4(6) . . . no
N9 Cu2 N11 C25 -94.6(6) 4_546 . . no
N2 Cu2 N12 C30 -109.6(6) . . . no
N11 Cu2 N12 C30 -22.5(6) . . . no
N13 Cu2 N12 C30 156.4(6) . . . no
N9 Cu2 N12 C30 68.7(6) 4_546 . . no
N2 Cu2 N13 C19 64.9(6) . . . no
N12 Cu2 N13 C19 156.4(6) . . . no
N14 Cu2 N13 C19 -24.4(6) . . . no
N9 Cu2 N13 C19 -113.5(6) 4_546 . . no
N2 Cu2 N14 C24 -98.9(6) . . . no
N11 Cu2 N14 C24 174.0(6) . . . no
N13 Cu2 N14 C24 -4.9(6) . . . no
N9 Cu2 N14 C24 82.9(6) 4_546 . . no
N11 Cu2 N9 C17 -36.2(9) . 4_546 4_546 no
N12 Cu2 N9 C17 -120.9(9) . 4_546 4_546 no
N13 Cu2 N9 C17 144.1(9) . 4_546 4_546 no
N14 Cu2 N9 C17 59.7(9) . 4_546 4_546 no
Cu1 N4 C4 C5 162.4(6) . . . no
Cu1 N4 C4 C9 41.5(7) . . . no
Cu1 N5 C9 C4 40.0(7) . . . no
Cu1 N5 C9 C8 163.2(6) . . . no
Cu1 N6 C10 C11 169.8(6) . . . no
Cu1 N6 C10 C15 43.9(8) . . . no
Cu1 N7 C15 C10 35.3(7) . . . no
Cu1 N7 C15 C14 158.4(6) . . . no
Cu2 N11 C25 C26 155.4(6) . . . no
Cu2 N11 C25 C30 30.5(8) . . . no
Cu2 N12 C30 C25 44.7(9) . . . no
Cu2 N12 C30 C29 168.7(7) . . . no
Cu2 N13 C19 C20 170.2(7) . . . no
Cu2 N13 C19 C24 48.2(7) . . . no
Cu2 N14 C24 C19 33.7(8) . . . no
Cu2 N14 C24 C23 157.0(6) . . . no
N4 C4 C5 C6 -177.3(8) . . . no
C9 C4 C5 C6 -56.7(10) . . . no
N4 C4 C9 N5 -54.4(8) . . . no
N4 C4 C9 C8 -178.9(7) . . . no
C5 C4 C9 N5 -178.8(7) . . . no
C5 C4 C9 C8 56.7(10) . . . no
C4 C5 C6 C7 55.4(10) . . . no
C5 C6 C7 C8 -54.9(11) . . . no
C6 C7 C8 C9 54.7(11) . . . no
C7 C8 C9 N5 -177.4(8) . . . no
C7 C8 C9 C4 -56.9(10) . . . no
N6 C10 C11 C12 -178.9(8) . . . no
C15 C10 C11 C12 -55.5(10) . . . no
N6 C10 C15 N7 -51.5(9) . . . no
N6 C10 C15 C14 -176.1(8) . . . no
C11 C10 C15 N7 -178.7(7) . . . no
C11 C10 C15 C14 56.7(10) . . . no
C10 C11 C12 C13 54.2(11) . . . no
C11 C12 C13 C14 -53.5(12) . . . no
C12 C13 C14 C15 54.3(10) . . . no
C13 C14 C15 N7 -176.6(7) . . . no
C13 C14 C15 C10 -56.3(10) . . . no
N13 C19 C20 C21 -179.9(8) . . . no
C24 C19 C20 C21 -61.8(10) . . . no
N13 C19 C24 N14 -54.3(9) . . . no
N13 C19 C24 C23 179.1(7) . . . no
C20 C19 C24 N14 -176.4(7) . . . no
C20 C19 C24 C23 57.1(9) . . . no
C19 C20 C21 C22 60.3(11) . . . no
C20 C21 C22 C23 -59.0(11) . . . no
C21 C22 C23 C24 58.2(11) . . . no
C22 C23 C24 N14 -178.6(8) . . . no
C22 C23 C24 C19 -55.5(11) . . . no
N11 C25 C26 C27 -177.8(8) . . . no
C30 C25 C26 C27 -54.4(12) . . . no
N11 C25 C30 N12 -50.0(9) . . . no
N11 C25 C30 C29 -175.4(7) . . . no
C26 C25 C30 N12 -175.3(9) . . . no
C26 C25 C30 C29 59.2(11) . . . no
C25 C26 C27 C28 51.6(12) . . . no
C26 C27 C28 C29 -49.4(14) . . . no
C27 C28 C29 C30 49.5(14) . . . no
C28 C29 C30 N12 -176.4(8) . . . no
C28 C29 C30 C25 -54.5(10) . . . no
