#------------------------------------------------------------------------------
#$Date: 2016-07-06 03:58:47 +0300 (Wed, 06 Jul 2016) $
#$Revision: 184241 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/05/2020547.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2020547
loop_
_publ_author_name
'Hopa, Cigdem'
'Cokay, Ismail'
_publ_section_title
;
 Designing a heterotrinuclear CuII---NiII---CuIIcomplex from a mononuclear
 CuIISchiff base precursor with dicyanamide as a coligand: synthesis,
 crystal structure, thermal and photoluminescence properties
;
_journal_coeditor_code           LF3035
_journal_issue                   8
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi               10.1107/S205322961600944X
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'[Cu2 Ni (C2 N3)2 (C17 H16 N2 O2)2 (C2 H6 O S)2]'
_chemical_formula_moiety         'C42 H44 Cu2 N10 Ni O6 S2'
_chemical_formula_sum            'C42 H44 Cu2 N10 Ni O6 S2'
_chemical_formula_weight         1034.78
_chemical_name_common            'Cu--Ni--Cu complex'
_chemical_name_systematic
;Bis(dicyanamido-1κN¹)bis(dimethyl
sulfoxide)-2κO,3κO-bis{μ-2,2'-[propane-1,3-diylbis(nitrilomethanylylidene)]diphenolato}-1:2κ⁶O,O':O,N,N',O';1:3κ⁶O,O':O,N,N',O'-dicopper(II)nickel(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 97.998(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.196(3)
_cell_length_b                   10.2943(15)
_cell_length_c                   22.347(3)
_cell_measurement_reflns_used    121
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      24.1763
_cell_measurement_theta_min      4.6893
_cell_volume                     4373.0(11)
_computing_cell_refinement
;
APEX2 (Bruker 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2008)
;
_computing_publication_material
;
PLATON (Spek, 2009) and SHELXTL (Bruker, 2001)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150.(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII QUAZAR three-circle'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer QUAZAR mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32278
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.07
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_count 20
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    1.545
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.446
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         7699
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0238P)²+4.3048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                6279
_reflns_number_total             7699
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lf3035sup1.cif
_cod_data_source_block           I
_cod_database_code               2020547
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.10590(13) 0.4573(2) 0.40246(11) 0.0213(6) Uani d . 1.0 . .
C C2 0.04229(13) 0.5053(3) 0.41814(11) 0.0256(6) Uani d . 1.0 . .
C C3 -0.01803(15) 0.4260(3) 0.40909(12) 0.0340(7) Uani d . 1.0 . .
H H3 -0.0611 0.4588 0.4193 0.041 Uiso calc R 1.0 . .
C C4 -0.01641(16) 0.3029(3) 0.38599(13) 0.0363(7) Uani d . 1.0 . .
H H4 -0.0578 0.2513 0.3799 0.044 Uiso calc R 1.0 . .
C C5 0.04683(15) 0.2549(3) 0.37158(12) 0.0308(7) Uani d . 1.0 . .
H H5 0.0487 0.1694 0.3559 0.037 Uiso calc R 1.0 . .
C C6 0.10700(14) 0.3299(2) 0.37979(11) 0.0252(6) Uani d . 1.0 . .
H H6 0.1498 0.2949 0.37 0.03 Uiso calc R 1.0 . .
C C7 0.03453(14) 0.6344(3) 0.44222(12) 0.0287(6) Uani d . 1.0 . .
H H7 -0.012 0.6592 0.4472 0.034 Uiso calc R 1.0 . .
C C8 0.16391(13) 0.7694(2) 0.30434(11) 0.0199(6) Uani d . 1.0 . .
C C9 0.10097(13) 0.6983(2) 0.29776(11) 0.0240(6) Uani d . 1.0 . .
H H9 0.1024 0.6074 0.305 0.029 Uiso calc R 1.0 . .
C C10 0.03743(14) 0.7580(3) 0.28112(12) 0.0296(6) Uani d . 1.0 . .
H H10 -0.0045 0.7079 0.2781 0.035 Uiso calc R 1.0 . .
C C11 0.03287(14) 0.8905(3) 0.26847(12) 0.0313(7) Uani d . 1.0 . .
H H11 -0.0115 0.9307 0.2568 0.038 Uiso calc R 1.0 . .
C C12 0.09331(14) 0.9612(3) 0.27317(12) 0.0276(6) Uani d . 1.0 . .
H H12 0.0908 1.0514 0.2641 0.033 Uiso calc R 1.0 . .
C C13 0.15952(13) 0.9038(2) 0.29116(11) 0.0215(6) Uani d . 1.0 . .
C C14 0.21941(14) 0.9897(2) 0.29556(12) 0.0251(6) Uani d . 1.0 . .
H H14 0.2094 1.0791 0.2883 0.03 Uiso calc R 1.0 . .
C C15 0.39874(13) 0.5377(2) 0.32244(11) 0.0213(6) Uani d . 1.0 . .
C C16 0.39858(15) 0.4059(3) 0.30612(12) 0.0290(6) Uani d . 1.0 . .
H H16 0.3557 0.3583 0.3018 0.035 Uiso calc R 1.0 . .
C C17 0.45961(16) 0.3449(3) 0.29633(14) 0.0362(7) Uani d . 1.0 . .
H H17 0.458 0.2564 0.2843 0.043 Uiso calc R 1.0 . .
C C18 0.52367(16) 0.4099(3) 0.30364(14) 0.0387(7) Uani d . 1.0 . .
H H18 0.5658 0.3662 0.2977 0.046 Uiso calc R 1.0 . .
C C19 0.52461(15) 0.5389(3) 0.31960(13) 0.0331(7) Uani d . 1.0 . .
H H19 0.5683 0.5838 0.3254 0.04 Uiso calc R 1.0 . .
C C20 0.46296(13) 0.6062(2) 0.32761(12) 0.0244(6) Uani d . 1.0 . .
C C21 0.46950(14) 0.7431(3) 0.34160(12) 0.0265(6) Uani d . 1.0 . .
H H21 0.5161 0.7745 0.3522 0.032 Uiso calc R 1.0 . .
C C22 0.33935(14) 0.8242(3) 0.48574(13) 0.0307(7) Uani d . 1.0 . .
C C23 0.33655(13) 0.6935(2) 0.46546(12) 0.0233(6) Uani d . 1.0 . .
C C24 0.39924(13) 0.6227(3) 0.46971(12) 0.0286(6) Uani d . 1.0 . .
H H24 0.3981 0.5347 0.4568 0.034 Uiso calc R 1.0 . .
C C25 0.46236(15) 0.6787(3) 0.49235(14) 0.0367(7) Uani d . 1.0 . .
H H25 0.5043 0.6289 0.4948 0.044 Uiso calc R 1.0 . .
C C26 0.46572(16) 0.8078(3) 0.51190(15) 0.0451(9) Uani d . 1.0 . .
H H26 0.5096 0.8459 0.5275 0.054 Uiso calc R 1.0 . .
C C27 0.40490(16) 0.8785(3) 0.50821(15) 0.0441(8) Uani d . 1.0 . .
H H27 0.4071 0.9665 0.5212 0.053 Uiso calc R 1.0 . .
C C28 0.27848(16) 0.9063(3) 0.48315(13) 0.0333(7) Uani d . 1.0 . .
H H28 0.2878 0.9954 0.4919 0.04 Uiso calc R 1.0 . .
C C29 0.44677(15) 0.9617(3) 0.35587(14) 0.0341(7) Uani d . 1.0 . .
H H29A 0.4724 0.992 0.323 0.041 Uiso calc R 1.0 . .
H H29B 0.4807 0.9594 0.3935 0.041 Uiso calc R 1.0 . .
C C30 0.38987(15) 1.0579(3) 0.36354(13) 0.0326(7) Uani d . 1.0 . .
H H30A 0.4114 1.1445 0.3722 0.039 Uiso calc R 1.0 . .
H H30B 0.3669 1.0322 0.3988 0.039 Uiso calc R 1.0 . .
C C31 0.33495(14) 1.0675(3) 0.30869(13) 0.0322(7) Uani d . 1.0 . .
H H31A 0.3098 1.1514 0.3091 0.039 Uiso calc R 1.0 . .
H H31B 0.3579 1.0642 0.2717 0.039 Uiso calc R 1.0 . .
C C32 0.16399(16) 0.9875(3) 0.47149(14) 0.0365(7) Uani d . 1.0 . .
H H32A 0.1795 1.0589 0.4468 0.044 Uiso calc R 1.0 . .
H H32B 0.1664 1.0195 0.5135 0.044 Uiso calc R 1.0 . .
C C33 0.08869(16) 0.9543(3) 0.44797(14) 0.0394(8) Uani d . 1.0 . .
H H33A 0.0591 1.0321 0.4514 0.047 Uiso calc R 1.0 . .
H H33B 0.0854 0.9321 0.4046 0.047 Uiso calc R 1.0 . .
C C34 0.06001(15) 0.8446(3) 0.48026(13) 0.0355(7) Uani d . 1.0 . .
H H34A 0.0767 0.8516 0.5241 0.043 Uiso calc R 1.0 . .
H H34B 0.008 0.8491 0.4744 0.043 Uiso calc R 1.0 . .
C C35 0.32076(14) 0.3040(2) 0.44670(12) 0.0230(6) Uani d . 1.0 . .
C C36 0.35488(14) 0.2300(3) 0.54316(15) 0.0302(7) Uani d . 1.0 . .
C C37 0.18153(14) 0.3725(3) 0.24958(13) 0.0266(6) Uani d . 1.0 . .
C C38 0.12317(17) 0.3490(3) 0.15470(16) 0.0443(8) Uani d . 1.0 . .
C C39 0.19216(16) 0.3501(3) 0.54086(14) 0.0422(8) Uani d . 1.0 . .
H H39A 0.1469 0.3554 0.5562 0.063 Uiso calc R 1.0 . .
H H39B 0.2171 0.2715 0.5565 0.063 Uiso calc R 1.0 . .
H H39C 0.1842 0.347 0.4966 0.063 Uiso calc R 1.0 . .
C C40 0.24759(19) 0.4632(3) 0.64390(13) 0.0522(9) Uani d . 1.0 . .
H H40A 0.2739 0.5342 0.6659 0.078 Uiso calc R 1.0 . .
H H40B 0.2712 0.3805 0.6549 0.078 Uiso calc R 1.0 . .
H H40C 0.1998 0.4607 0.6545 0.078 Uiso calc R 1.0 . .
Cu Cu1 0.319533(16) 0.78078(3) 0.31965(15) 0.02213(9) Uani d . 1.0 A .
Cu Cu2 0.182485(16) 0.69250(3) 0.45381(14) 0.02217(9) Uani d . 1.0 . .
N N1 0.42051(11) 0.8275(2) 0.34159(10) 0.0253(5) Uani d . 1.0 . .
N N2 0.28430(11) 0.95965(19) 0.30808(10) 0.0237(5) Uani d . 1.0 . .
N N3 0.21353(12) 0.8761(2) 0.47067(10) 0.0270(5) Uani d . 1.0 . .
N N4 0.08250(12) 0.7192(2) 0.45759(10) 0.0272(5) Uani d . 1.0 . .
N N5 0.29330(11) 0.3673(2) 0.40845(10) 0.0248(5) Uani d . 1.0 . .
N N6 0.35487(15) 0.2232(2) 0.48493(12) 0.0460(7) Uani d . 1.0 . .
N N7 0.35886(14) 0.2236(3) 0.59454(13) 0.0460(7) Uani d . 1.0 . .
N N8 0.21149(12) 0.4284(2) 0.28973(10) 0.0258(5) Uani d . 1.0 . .
N N9 0.14802(15) 0.2987(2) 0.20773(13) 0.0461(7) Uani d . 1.0 . .
N N10 0.09963(17) 0.3827(4) 0.10755(14) 0.0701(10) Uani d . 1.0 . .
Ni Ni1 0.25145(16) 0.52865(3) 0.364121(14) 0.01851(9) Uani d . 1.0 . .
O O1 0.22489(9) 0.71155(15) 0.32244(8) 0.0238(4) Uani d . 1.0 . .
O O2 0.33993(8) 0.59648(16) 0.33241(8) 0.0232(4) Uani d . 1.0 . .
O O3 0.27623(9) 0.64001(16) 0.44193(8) 0.0232(4) Uani d . 1.0 . .
O O4 0.16409(9) 0.52875(16) 0.40891(7) 0.0215(4) Uani d . 1.0 . .
O O5 0.19633(11) 0.60592(19) 0.55076(8) 0.0385(5) Uani d . 1.0 . .
O O6 0.31963(10) 0.76640(19) 0.21731(9) 0.0370(5) Uani d . 1.0 . .
S S1 0.24373(4) 0.48925(7) 0.56486(3) 0.03211(17) Uani d . 1.0 . .
S S3 0.29814(10) 0.70026(17) 0.15510(8) 0.0308(6) Uani d PDU 0.406(2) A 1
C C1A 0.3262(6) 0.5372(8) 0.1710(4) 0.060(3) Uani d PDU 0.406(2) A 1
H H1A1 0.3777 0.5335 0.1766 0.091 Uiso calc PR 0.406(2) A 1
H H1A2 0.3073 0.481 0.1373 0.091 Uiso calc PR 0.406(2) A 1
H H1A3 0.309 0.5076 0.208 0.091 Uiso calc PR 0.406(2) A 1
C C41 0.2065(7) 0.6704(19) 0.1575(7) 0.036(3) Uani d PDU 0.406(2) A 1
H H41A 0.1993 0.6491 0.199 0.054 Uiso calc PR 0.406(2) A 1
H H41B 0.1907 0.5976 0.1308 0.054 Uiso calc PR 0.406(2) A 1
H H41C 0.1793 0.7482 0.1441 0.054 Uiso calc PR 0.406(2) A 1
S S2 0.30059(7) 0.62484(11) 0.19631(5) 0.0317(4) Uani d PDU 0.594(2) A 2
C C2A 0.3555(5) 0.6071(9) 0.1403(4) 0.116(4) Uani d PDU 0.594(2) A 2
H H2A1 0.3484 0.6805 0.1122 0.174 Uiso calc PR 0.594(2) A 2
H H2A2 0.3441 0.5259 0.1182 0.174 Uiso calc PR 0.594(2) A 2
H H2A3 0.4047 0.605 0.1592 0.174 Uiso calc PR 0.594(2) A 2
C C42 0.2197(6) 0.6412(16) 0.1482(6) 0.100(6) Uani d PDU 0.594(2) A 2
H H42A 0.1817 0.6559 0.1726 0.15 Uiso calc PR 0.594(2) A 2
H H42B 0.2101 0.5616 0.1243 0.15 Uiso calc PR 0.594(2) A 2
H H42C 0.2224 0.7151 0.1209 0.15 Uiso calc PR 0.594(2) A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
S S 0.1246 0.1234 '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_publ_flag
O4 C1 C2 121.6(2) ?
O4 C1 C6 120.0(2) ?
C2 C1 C6 118.3(2) ?
C1 C2 C3 119.0(3) ?
C1 C2 C7 123.5(2) ?
C3 C2 C7 117.4(3) ?
C4 C3 C2 121.9(3) ?
C4 C3 H3 119.0 ?
C2 C3 H3 119.0 ?
C3 C4 C5 118.9(3) ?
C3 C4 H4 120.6 ?
C5 C4 H4 120.6 ?
C6 C5 C4 120.8(3) ?
C6 C5 H5 119.6 ?
C4 C5 H5 119.6 ?
C5 C6 C1 121.0(3) ?
C5 C6 H6 119.5 ?
C1 C6 H6 119.5 ?
N4 C7 C2 128.1(3) ?
N4 C7 H7 115.9 ?
C2 C7 H7 115.9 ?
O1 C8 C9 120.6(2) ?
O1 C8 C13 121.8(2) ?
C9 C8 C13 117.6(2) ?
C10 C9 C8 121.1(2) ?
C10 C9 H9 119.5 ?
C8 C9 H9 119.5 ?
C9 C10 C11 121.5(3) ?
C9 C10 H10 119.2 ?
C11 C10 H10 119.2 ?
C12 C11 C10 118.6(3) ?
C12 C11 H11 120.7 ?
C10 C11 H11 120.7 ?
C11 C12 C13 121.6(2) ?
C11 C12 H12 119.2 ?
C13 C12 H12 119.2 ?
C12 C13 C8 119.7(2) ?
C12 C13 C14 116.2(2) ?
C8 C13 C14 124.2(2) ?
N2 C14 C13 127.6(2) ?
N2 C14 H14 116.2 ?
C13 C14 H14 116.2 ?
O2 C15 C16 120.9(2) ?
O2 C15 C20 120.8(2) ?
C16 C15 C20 118.3(2) ?
C17 C16 C15 120.8(3) ?
C17 C16 H16 119.6 ?
C15 C16 H16 119.6 ?
C16 C17 C18 121.5(3) ?
C16 C17 H17 119.3 ?
C18 C17 H17 119.3 ?
C19 C18 C17 118.4(3) ?
C19 C18 H18 120.8 ?
C17 C18 H18 120.8 ?
C18 C19 C20 121.9(3) ?
C18 C19 H19 119.0 ?
C20 C19 H19 119.0 ?
C19 C20 C15 119.0(2) ?
C19 C20 C21 117.3(2) ?
C15 C20 C21 123.6(2) ?
N1 C21 C20 128.3(2) ?
N1 C21 H21 115.8 ?
C20 C21 H21 115.8 ?
C27 C22 C23 119.0(3) ?
C27 C22 C28 117.6(2) ?
C23 C22 C28 123.4(2) ?
O3 C23 C24 120.5(2) ?
O3 C23 C22 120.9(2) ?
C24 C23 C22 118.6(2) ?
C25 C24 C23 120.8(3) ?
C25 C24 H24 119.6 ?
C23 C24 H24 119.6 ?
C24 C25 C26 120.9(3) ?
C24 C25 H25 119.5 ?
C26 C25 H25 119.5 ?
C27 C26 C25 119.0(3) ?
C27 C26 H26 120.5 ?
C25 C26 H26 120.5 ?
C26 C27 C22 121.6(3) ?
C26 C27 H27 119.2 ?
C22 C27 H27 119.2 ?
N3 C28 C22 129.0(2) ?
N3 C28 H28 115.5 ?
C22 C28 H28 115.5 ?
N1 C29 C30 114.0(2) ?
N1 C29 H29A 108.8 ?
C30 C29 H29A 108.8 ?
N1 C29 H29B 108.8 ?
C30 C29 H29B 108.8 ?
H29A C29 H29B 107.7 ?
C29 C30 C31 112.8(2) ?
C29 C30 H30A 109.0 ?
C31 C30 H30A 109.0 ?
C29 C30 H30B 109.0 ?
C31 C30 H30B 109.0 ?
H30A C30 H30B 107.8 ?
N2 C31 C30 110.2(2) ?
N2 C31 H31A 109.6 ?
C30 C31 H31A 109.6 ?
N2 C31 H31B 109.6 ?
C30 C31 H31B 109.6 ?
H31A C31 H31B 108.1 ?
N3 C32 C33 113.8(2) ?
N3 C32 H32A 108.8 ?
C33 C32 H32A 108.8 ?
N3 C32 H32B 108.8 ?
C33 C32 H32B 108.8 ?
H32A C32 H32B 107.7 ?
C34 C33 C32 113.9(2) ?
C34 C33 H33A 108.8 ?
C32 C33 H33A 108.8 ?
C34 C33 H33B 108.8 ?
C32 C33 H33B 108.8 ?
H33A C33 H33B 107.7 ?
N4 C34 C33 110.7(2) ?
N4 C34 H34A 109.5 ?
C33 C34 H34A 109.5 ?
N4 C34 H34B 109.5 ?
C33 C34 H34B 109.5 ?
H34A C34 H34B 108.1 ?
N5 C35 N6 172.8(3) ?
N7 C36 N6 172.6(3) ?
N8 C37 N9 174.1(3) ?
N10 C38 N9 174.5(4) ?
S1 C39 H39A 109.5 ?
S1 C39 H39B 109.5 ?
H39A C39 H39B 109.5 ?
S1 C39 H39C 109.5 ?
H39A C39 H39C 109.5 ?
H39B C39 H39C 109.5 ?
S1 C40 H40A 109.5 ?
S1 C40 H40B 109.5 ?
H40A C40 H40B 109.5 ?
S1 C40 H40C 109.5 ?
H40A C40 H40C 109.5 ?
H40B C40 H40C 109.5 ?
O2 Cu1 O1 79.04(7) y
O2 Cu1 N2 171.37(8) y
O1 Cu1 N2 92.36(8) y
O2 Cu1 N1 91.72(8) y
O1 Cu1 N1 162.67(8) y
N2 Cu1 N1 96.40(9) y
O2 Cu1 O6 93.16(7) y
O1 Cu1 O6 97.91(7) y
N2 Cu1 O6 88.70(8) y
N1 Cu1 O6 97.20(8) y
O3 Cu2 N4 170.14(8) y
O3 Cu2 O4 78.17(7) y
N4 Cu2 O4 91.99(8) y
O3 Cu2 N3 91.79(8) y
N4 Cu2 N3 97.35(9) y
O4 Cu2 N3 158.78(8) y
O3 Cu2 O5 91.89(7) y
N4 Cu2 O5 89.95(8) y
O4 Cu2 O5 97.81(7) y
N3 Cu2 O5 101.20(8) y
C21 N1 C29 113.7(2) ?
C21 N1 Cu1 121.75(18) ?
C29 N1 Cu1 124.43(17) ?
C14 N2 C31 116.2(2) ?
C14 N2 Cu1 124.27(18) ?
C31 N2 Cu1 119.30(17) ?
C28 N3 C32 114.5(2) ?
C28 N3 Cu2 121.80(18) ?
C32 N3 Cu2 123.68(18) ?
C7 N4 C34 117.1(2) ?
C7 N4 Cu2 124.56(19) ?
C34 N4 Cu2 118.36(18) ?
C35 N5 Ni1 159.4(2) ?
C35 N6 C36 123.5(3) ?
C37 N8 Ni1 172.3(2) ?
C37 N9 C38 119.8(3) ?
N8 Ni1 N5 93.59(9) y
N8 Ni1 O2 97.34(8) y
N5 Ni1 O2 98.96(8) y
N8 Ni1 O4 99.10(8) y
N5 Ni1 O4 93.23(8) y
O2 Ni1 O4 158.83(7) y
N8 Ni1 O3 170.89(8) y
N5 Ni1 O3 90.80(8) y
O2 Ni1 O3 89.84(7) y
O4 Ni1 O3 72.67(7) y
N8 Ni1 O1 92.94(8) y
N5 Ni1 O1 170.24(8) y
O2 Ni1 O1 73.00(7) y
O4 Ni1 O1 92.88(7) y
O3 Ni1 O1 83.77(7) y
C8 O1 Cu1 127.59(15) ?
C8 O1 Ni1 132.67(15) ?
Cu1 O1 Ni1 99.71(7) y
C15 O2 Cu1 125.27(15) ?
C15 O2 Ni1 131.87(15) ?
Cu1 O2 Ni1 102.86(7) y
C23 O3 Cu2 127.53(16) ?
C23 O3 Ni1 130.29(16) ?
Cu2 O3 Ni1 99.19(7) ?
C1 O4 Cu2 128.17(16) ?
C1 O4 Ni1 132.31(15) ?
Cu2 O4 Ni1 98.45(7) ?
S1 O5 Cu2 119.08(11) ?
S3 O6 S2 45.41(9) ?
S3 O6 Cu1 152.31(14) ?
S2 O6 Cu1 109.15(12) ?
O5 S1 C40 105.50(14) ?
O5 S1 C39 106.42(13) ?
C40 S1 C39 97.04(16) ?
O6 S3 C1A 101.5(3) ?
O6 S3 C41 100.8(5) ?
C1A S3 C41 95.9(8) ?
O6 S2 C2A 100.0(3) ?
O6 S2 C42 104.1(5) ?
C2A S2 C42 98.0(6) ?
S2 C2A H2A1 109.5 ?
S2 C2A H2A2 109.5 ?
H2A1 C2A H2A2 109.5 ?
S2 C2A H2A3 109.5 ?
H2A1 C2A H2A3 109.5 ?
H2A2 C2A H2A3 109.5 ?
S2 C42 H42A 109.5 ?
S2 C42 H42B 109.5 ?
H42A C42 H42B 109.5 ?
S2 C42 H42C 109.5 ?
H42A C42 H42C 109.5 ?
H42B C42 H42C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O4 1.328(3) ?
C1 C2 1.406(4) ?
C1 C6 1.408(4) ?
C2 C3 1.408(4) ?
C2 C7 1.449(4) ?
C3 C4 1.370(4) ?
C3 H3 0.95 ?
C4 C5 1.389(4) ?
C4 H4 0.95 ?
C5 C6 1.380(4) ?
C5 H5 0.95 ?
C6 H6 0.95 ?
C7 N4 1.280(3) ?
C7 H7 0.95 ?
C8 O1 1.325(3) ?
C8 C9 1.402(4) ?
C8 C13 1.415(3) ?
C9 C10 1.370(4) ?
C9 H9 0.95 ?
C10 C11 1.393(4) ?
C10 H10 0.95 ?
C11 C12 1.361(4) ?
C11 H11 0.95 ?
C12 C13 1.409(4) ?
C12 H12 0.95 ?
C13 C14 1.443(4) ?
C14 N2 1.276(3) ?
C14 H14 0.95 ?
C15 O2 1.327(3) ?
C15 C16 1.405(4) ?
C15 C20 1.411(4) ?
C16 C17 1.373(4) ?
C16 H16 0.95 ?
C17 C18 1.389(4) ?
C17 H17 0.95 ?
C18 C19 1.375(4) ?
C18 H18 0.95 ?
C19 C20 1.404(4) ?
C19 H19 0.95 ?
C20 C21 1.446(4) ?
C21 N1 1.280(3) ?
C21 H21 0.95 ?
C22 C27 1.404(4) ?
C22 C23 1.418(4) ?
C22 C28 1.437(4) ?
C23 O3 1.323(3) ?
C23 C24 1.399(4) ?
C24 C25 1.373(4) ?
C24 H24 0.95 ?
C25 C26 1.398(4) ?
C25 H25 0.95 ?
C26 C27 1.368(4) ?
C26 H26 0.95 ?
C27 H27 0.95 ?
C28 N3 1.278(3) ?
C28 H28 0.95 ?
C29 N1 1.490(3) ?
C29 C30 1.502(4) ?
C29 H29A 0.99 ?
C29 H29B 0.99 ?
C30 C31 1.505(4) ?
C30 H30A 0.99 ?
C30 H30B 0.99 ?
C31 N2 1.474(3) ?
C31 H31A 0.99 ?
C31 H31B 0.99 ?
C32 N3 1.491(3) ?
C32 C33 1.507(4) ?
C32 H32A 0.99 ?
C32 H32B 0.99 ?
C33 C34 1.487(4) ?
C33 H33A 0.99 ?
C33 H33B 0.99 ?
C34 N4 1.473(3) ?
C34 H34A 0.99 ?
C34 H34B 0.99 ?
C35 N5 1.143(3) ?
C35 N6 1.302(3) ?
C36 N7 1.142(4) ?
C36 N6 1.303(4) ?
C37 N8 1.150(3) ?
C37 N9 1.303(4) ?
C38 N10 1.141(4) ?
C38 N9 1.320(4) ?
C39 S1 1.781(3) ?
C39 H39A 0.98 ?
C39 H39B 0.98 ?
C39 H39C 0.98 ?
C40 S1 1.778(3) ?
C40 H40A 0.98 ?
C40 H40B 0.98 ?
C40 H40C 0.98 ?
Cu1 O1 1.9607(17) y
Cu1 O2 1.9501(16) y
Cu1 O6 2.292(2) y
Cu1 N1 1.991(2) y
Cu1 N2 1.966(2) y
Cu2 O3 1.9323(17) y
Cu2 O4 1.9683(16) y
Cu2 O5 2.3234(19) y
Cu2 N3 2.002(2) y
Cu2 N4 1.952(2) y
Ni1 O1 2.1307(16) y
Ni1 O2 2.0517(17) y
Ni1 O4 2.0692(17) y
Ni1 O3 2.0818(17) y
Ni1 N5 2.041(2) y
Ni1 N8 2.015(2) y
O5 S1 1.513(2) ?
O6 S3 1.551(3) ?
O6 S2 1.559(2) ?
S3 C1A 1.783(8) ?
S3 C41 1.795(12) ?
C1A H1A1 0.98 ?
C1A H1A2 0.98 ?
C1A H1A3 0.98 ?
C41 H41A 0.98 ?
C41 H41B 0.98 ?
C41 H41C 0.98 ?
S2 C2A 1.754(7) ?
S2 C42 1.771(11) ?
C2A H2A1 0.98 ?
C2A H2A2 0.98 ?
C2A H2A3 0.98 ?
C42 H42A 0.98 ?
C42 H42B 0.98 ?
C42 H42C 0.98 ?
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
O4 C1 C2 C3 178.7(2)
C6 C1 C2 C3 -1.7(4)
O4 C1 C2 C7 0.0(4)
C6 C1 C2 C7 179.6(2)
C1 C2 C3 C4 0.6(4)
C7 C2 C3 C4 179.4(3)
C2 C3 C4 C5 0.5(4)
C3 C4 C5 C6 -0.6(4)
C4 C5 C6 C1 -0.6(4)
O4 C1 C6 C5 -178.7(2)
C2 C1 C6 C5 1.7(4)
C1 C2 C7 N4 -6.2(4)
C3 C2 C7 N4 175.1(3)
O1 C8 C9 C10 177.7(2)
C13 C8 C9 C10 -2.1(4)
C8 C9 C10 C11 1.8(4)
C9 C10 C11 C12 -0.3(4)
C10 C11 C12 C13 -0.8(4)
C11 C12 C13 C8 0.5(4)
C11 C12 C13 C14 -178.8(2)
O1 C8 C13 C12 -178.8(2)
C9 C8 C13 C12 1.0(4)
O1 C8 C13 C14 0.4(4)
C9 C8 C13 C14 -179.8(2)
C12 C13 C14 N2 -176.5(3)
C8 C13 C14 N2 4.3(4)
O2 C15 C16 C17 -179.4(2)
C20 C15 C16 C17 0.9(4)
C15 C16 C17 C18 1.7(4)
C16 C17 C18 C19 -1.6(5)
C17 C18 C19 C20 -1.1(4)
C18 C19 C20 C15 3.6(4)
C18 C19 C20 C21 -177.1(3)
O2 C15 C20 C19 176.9(2)
C16 C15 C20 C19 -3.5(4)
O2 C15 C20 C21 -2.3(4)
C16 C15 C20 C21 177.3(2)
C19 C20 C21 N1 168.2(3)
C15 C20 C21 N1 -12.6(4)
C27 C22 C23 O3 -177.5(3)
C28 C22 C23 O3 0.8(4)
C27 C22 C23 C24 1.2(4)
C28 C22 C23 C24 179.5(3)
O3 C23 C24 C25 178.0(3)
C22 C23 C24 C25 -0.8(4)
C23 C24 C25 C26 0.2(5)
C24 C25 C26 C27 0.0(5)
C25 C26 C27 C22 0.5(5)
C23 C22 C27 C26 -1.1(5)
C28 C22 C27 C26 -179.5(3)
C27 C22 C28 N3 -172.0(3)
C23 C22 C28 N3 9.7(5)
N1 C29 C30 C31 -57.7(3)
C29 C30 C31 N2 80.5(3)
N3 C32 C33 C34 56.5(3)
C32 C33 C34 N4 -80.8(3)
C20 C21 N1 C29 -177.5(3)
C20 C21 N1 Cu1 -0.8(4)
C30 C29 N1 C21 -172.8(2)
C30 C29 N1 Cu1 10.6(3)
O2 Cu1 N1 C21 18.0(2)
O1 Cu1 N1 C21 75.1(4)
N2 Cu1 N1 C21 -164.9(2)
O6 Cu1 N1 C21 -75.4(2)
O2 Cu1 N1 C29 -165.7(2)
O1 Cu1 N1 C29 -108.5(3)
N2 Cu1 N1 C29 11.4(2)
O6 Cu1 N1 C29 100.9(2)
C13 C14 N2 C31 179.1(2)
C13 C14 N2 Cu1 4.3(4)
C30 C31 N2 C14 134.9(3)
C30 C31 N2 Cu1 -50.0(3)
O2 Cu1 N2 C14 -16.4(7)
O1 Cu1 N2 C14 -11.6(2)
N1 Cu1 N2 C14 -176.7(2)
O6 Cu1 N2 C14 86.2(2)
O2 Cu1 N2 C31 168.9(5)
O1 Cu1 N2 C31 173.66(19)
N1 Cu1 N2 C31 8.6(2)
O6 Cu1 N2 C31 -88.48(19)
C22 C28 N3 C32 -179.3(3)
C22 C28 N3 Cu2 2.3(4)
C33 C32 N3 C28 171.5(3)
C33 C32 N3 Cu2 -10.0(3)
O3 Cu2 N3 C28 -15.7(2)
N4 Cu2 N3 C28 168.0(2)
O4 Cu2 N3 C28 -76.7(3)
O5 Cu2 N3 C28 76.5(2)
O3 Cu2 N3 C32 166.0(2)
N4 Cu2 N3 C32 -10.3(2)
O4 Cu2 N3 C32 105.0(3)
O5 Cu2 N3 C32 -101.8(2)
C2 C7 N4 C34 179.2(3)
C2 C7 N4 Cu2 -1.5(4)
C33 C34 N4 C7 -129.3(3)
C33 C34 N4 Cu2 51.3(3)
O3 Cu2 N4 C7 12.6(6)
O4 Cu2 N4 C7 9.6(2)
N3 Cu2 N4 C7 170.5(2)
O5 Cu2 N4 C7 -88.2(2)
O3 Cu2 N4 C34 -168.1(4)
O4 Cu2 N4 C34 -171.09(19)
N3 Cu2 N4 C34 -10.2(2)
O5 Cu2 N4 C34 91.10(19)
N6 C35 N5 Ni1 -149.(2)
N5 C35 N6 C36 -18.E1(10)
N7 C36 N6 C35 174.(2)
N9 C37 N8 Ni1 -81.(4)
N8 C37 N9 C38 18.E1(10)
N10 C38 N9 C37 -18.E1(10)
C37 N8 Ni1 N5 102.8(16)
C37 N8 Ni1 O2 -157.7(16)
C37 N8 Ni1 O4 8.9(16)
C37 N8 Ni1 O3 -16.0(19)
C37 N8 Ni1 O1 -84.5(16)
C35 N5 Ni1 N8 -173.9(6)
C35 N5 Ni1 O2 88.1(6)
C35 N5 Ni1 O4 -74.5(6)
C35 N5 Ni1 O3 -1.9(6)
C35 N5 Ni1 O1 54.2(9)
C9 C8 O1 Cu1 166.90(18)
C13 C8 O1 Cu1 -13.3(3)
C9 C8 O1 Ni1 -15.5(3)
C13 C8 O1 Ni1 164.33(17)
O2 Cu1 O1 C8 -164.2(2)
N2 Cu1 O1 C8 16.5(2)
N1 Cu1 O1 C8 137.0(3)
O6 Cu1 O1 C8 -72.5(2)
O2 Cu1 O1 Ni1 17.59(7)
N2 Cu1 O1 Ni1 -161.69(8)
N1 Cu1 O1 Ni1 -41.2(3)
O6 Cu1 O1 Ni1 109.29(8)
N8 Ni1 O1 C8 68.0(2)
N5 Ni1 O1 C8 -160.0(4)
O2 Ni1 O1 C8 164.8(2)
O4 Ni1 O1 C8 -31.3(2)
O3 Ni1 O1 C8 -103.5(2)
N8 Ni1 O1 Cu1 -113.93(9)
N5 Ni1 O1 Cu1 18.1(5)
O2 Ni1 O1 Cu1 -17.15(7)
O4 Ni1 O1 Cu1 146.80(8)
O3 Ni1 O1 Cu1 74.59(8)
C16 C15 O2 Cu1 -150.89(19)
C20 C15 O2 Cu1 28.7(3)
C16 C15 O2 Ni1 30.0(3)
C20 C15 O2 Ni1 -150.34(19)
O1 Cu1 O2 C15 162.2(2)
N2 Cu1 O2 C15 167.0(5)
N1 Cu1 O2 C15 -32.6(2)
O6 Cu1 O2 C15 64.75(19)
O1 Cu1 O2 Ni1 -18.50(8)
N2 Cu1 O2 Ni1 -13.7(6)
N1 Cu1 O2 Ni1 146.73(9)
O6 Cu1 O2 Ni1 -115.95(8)
N8 Ni1 O2 C15 -72.5(2)
N5 Ni1 O2 C15 22.3(2)
O4 Ni1 O2 C15 146.8(2)
O3 Ni1 O2 C15 113.1(2)
O1 Ni1 O2 C15 -163.3(2)
N8 Ni1 O2 Cu1 108.28(9)
N5 Ni1 O2 Cu1 -156.89(8)
O4 Ni1 O2 Cu1 -32.5(2)
O3 Ni1 O2 Cu1 -66.10(8)
O1 Ni1 O2 Cu1 17.44(7)
C24 C23 O3 Cu2 158.58(19)
C22 C23 O3 Cu2 -22.7(4)
C24 C23 O3 Ni1 -45.2(3)
C22 C23 O3 Ni1 133.6(2)
N4 Cu2 O3 C23 -175.2(4)
O4 Cu2 O3 C23 -172.1(2)
N3 Cu2 O3 C23 26.7(2)
O5 Cu2 O3 C23 -74.6(2)
N4 Cu2 O3 Ni1 22.9(5)
O4 Cu2 O3 Ni1 25.98(7)
N3 Cu2 O3 Ni1 -135.16(8)
O5 Cu2 O3 Ni1 123.57(8)
N8 Ni1 O3 C23 -160.6(5)
N5 Ni1 O3 C23 80.4(2)
O2 Ni1 O3 C23 -18.5(2)
O4 Ni1 O3 C23 173.6(2)
O1 Ni1 O3 C23 -91.4(2)
N8 Ni1 O3 Cu2 0.5(5)
N5 Ni1 O3 Cu2 -118.43(8)
O2 Ni1 O3 Cu2 142.61(8)
O4 Ni1 O3 Cu2 -25.30(7)
O1 Ni1 O3 Cu2 69.70(7)
C2 C1 O4 Cu2 13.1(3)
C6 C1 O4 Cu2 -166.48(17)
C2 C1 O4 Ni1 -152.40(18)
C6 C1 O4 Ni1 28.0(3)
O3 Cu2 O4 C1 164.67(19)
N4 Cu2 O4 C1 -15.85(19)
N3 Cu2 O4 C1 -132.1(2)
O5 Cu2 O4 C1 74.37(19)
O3 Cu2 O4 Ni1 -26.10(7)
N4 Cu2 O4 Ni1 153.38(8)
N3 Cu2 O4 Ni1 37.1(2)
O5 Cu2 O4 Ni1 -116.40(7)
N8 Ni1 O4 C1 17.3(2)
N5 Ni1 O4 C1 -76.9(2)
O2 Ni1 O4 C1 157.8(2)
O3 Ni1 O4 C1 -166.7(2)
O1 Ni1 O4 C1 110.7(2)
N8 Ni1 O4 Cu2 -151.25(8)
N5 Ni1 O4 Cu2 114.58(8)
O2 Ni1 O4 Cu2 -10.7(2)
O3 Ni1 O4 Cu2 24.75(7)
O1 Ni1 O4 Cu2 -57.81(7)
O3 Cu2 O5 S1 -30.34(13)
N4 Cu2 O5 S1 139.98(14)
O4 Cu2 O5 S1 47.98(14)
N3 Cu2 O5 S1 -122.54(14)
O2 Cu1 O6 S3 46.1(3)
O1 Cu1 O6 S3 -33.3(3)
N2 Cu1 O6 S3 -125.5(3)
N1 Cu1 O6 S3 138.2(3)
O2 Cu1 O6 S2 25.74(12)
O1 Cu1 O6 S2 -53.63(12)
N2 Cu1 O6 S2 -145.83(12)
N1 Cu1 O6 S2 117.88(12)
Cu2 O5 S1 C40 174.22(15)
Cu2 O5 S1 C39 -83.40(16)
S2 O6 S3 C1A -25.8(4)
Cu1 O6 S3 C1A -53.3(5)
S2 O6 S3 C41 72.6(7)
Cu1 O6 S3 C41 45.1(7)
S3 O6 S2 C2A 49.9(4)
Cu1 O6 S2 C2A -143.3(4)
S3 O6 S2 C42 -51.1(5)
Cu1 O6 S2 C42 115.8(5)

_cod_database_fobs_code 2020547
