#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:36:37 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180441 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/10/7211002.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7211002
loop_
_publ_author_name
'Dubey, Mrigendra'
'Ray, Manabendra'
_publ_section_title
;
 Retention of Cs--Cl bond induces coordination polymer formation over
 trinuclear chiral assembly of copper(ii) complexes of l-leucine derived
 ligand
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9648
_journal_paper_doi               10.1039/c3ce41070f
_journal_volume                  15
_journal_year                    2013
_chemical_absolute_configuration syn
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C78 H102 Cu3 K N6 O18, Br, 5(O) '
_chemical_formula_sum            'C78 H102 Br Cu3 K N6 O23'
_chemical_formula_weight         1801.29
_chemical_name_common            Complex5
_chemical_name_systematic        Complex5
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      20
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.675(5)
_cell_length_b                   21.173(5)
_cell_length_c                   26.561(5)
_cell_measurement_reflns_used    6924
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.64
_cell_measurement_theta_min      2.34
_cell_volume                     9940(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2025
_diffrn_reflns_av_sigmaI/netI    0.1426
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            39404
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         1.69
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_T_max  0.8036
_exptl_absorpt_correction_T_min  0.6272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
_exptl_crystal_F_000             3748
_exptl_crystal_recrystallization_method 'Methanol Acetonitrile mixture'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.258
_refine_diff_density_min         -2.075
_refine_diff_density_rms         0.205
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         10757
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1428
_refine_ls_R_factor_gt           0.0570
_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)+(0.0680P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1631
_reflns_number_gt                6697
_reflns_number_total             10757
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce41070f.txt
_cod_data_source_block           Complex5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' 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 
;
_cod_database_code               7211002
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu2 Cu 0.91455(4) 0.07475(3) 0.397568(16) 0.03721(16) Uani 1 1 d .
Cu1 Cu 0.60823(6) 0.0000 0.5000 0.0452(2) Uani 1 2 d S
K1 K 0.81243(11) 0.0000 0.5000 0.0494(4) Uani 1 2 d S
C28 C 0.6823(5) 0.1883(3) 0.5517(2) 0.0616(18) Uani 1 1 d .
H1 H 0.7203 0.1984 0.5289 0.074 Uiso 1 1 calc R
C27 C 0.6269(4) 0.1446(3) 0.5389(2) 0.0498(15) Uani 1 1 d .
C31 C 0.5694(5) 0.1589(4) 0.6195(2) 0.067(2) Uani 1 1 d .
H4 H 0.5321 0.1490 0.6429 0.080 Uiso 1 1 calc R
C29 C 0.6806(6) 0.2167(4) 0.5989(3) 0.080(2) Uani 1 1 d .
H2 H 0.7182 0.2452 0.6081 0.095 Uiso 1 1 calc R
C30 C 0.6238(7) 0.2026(4) 0.6315(3) 0.081(3) Uani 1 1 d .
H3 H 0.6218 0.2230 0.6625 0.097 Uiso 1 1 calc R
C32 C 0.5695(4) 0.1290(3) 0.5725(2) 0.0535(16) Uani 1 1 d .
C33 C 0.5087(4) 0.0850(4) 0.5583(2) 0.0604(17) Uani 1 1 d .
H8A H 0.4890 0.0973 0.5257 0.072 Uiso 1 1 calc R
H8B H 0.4679 0.0887 0.5825 0.072 Uiso 1 1 calc R
C5 C 0.9824(6) -0.1104(4) 0.3141(2) 0.074(2) Uani 1 1 d .
H11 H 1.0326 -0.1107 0.3034 0.089 Uiso 1 1 calc R
C2 C 0.8311(6) -0.1104(4) 0.3461(2) 0.071(2) Uani 1 1 d .
H9 H 0.7809 -0.1109 0.3567 0.085 Uiso 1 1 calc R
C3 C 0.8710(7) -0.1664(4) 0.3374(3) 0.082(3) Uani 1 1 d .
H10 H 0.8467 -0.2049 0.3422 0.098 Uiso 1 1 calc R
C6 C 0.9447(5) -0.0529(3) 0.32216(16) 0.0545(18) Uani 1 1 d .
C1 C 0.8700(5) -0.0533(3) 0.33815(17) 0.0537(18) Uani 1 1 d .
C4 C 0.9449(9) -0.1661(5) 0.3221(3) 0.094(4) Uani 1 1 d .
H14 H 0.9700 -0.2041 0.3171 0.113 Uiso 1 1 calc R
O7 O 0.6252(3) 0.1150(2) 0.49331(13) 0.0592(12) Uani 1 1 d .
N3 N 0.5333(3) 0.0176(3) 0.55584(17) 0.0546(13) Uani 1 1 d .
H1A H 0.4915 -0.0065 0.5502 0.066 Uiso 1 1 calc R
C34 C 0.5687(4) -0.0040(3) 0.60376(19) 0.0545(15) Uani 1 1 d .
H15 H 0.5506 0.0230 0.6312 0.065 Uiso 1 1 calc R
O1 O 0.8354(3) 0.0034(3) 0.34593(13) 0.0620(12) Uani 1 1 d .
C7 C 0.9839(4) 0.0085(3) 0.31185(15) 0.0529(17) Uani 1 1 d .
H16A H 0.9510 0.0347 0.2914 0.063 Uiso 1 1 calc R
H16B H 1.0293 0.0002 0.2925 0.063 Uiso 1 1 calc R
N1 N 1.0053(3) 0.0446(2) 0.35853(12) 0.0399(11) Uani 1 1 d .
H2A H 1.0322 0.0792 0.3488 0.048 Uiso 1 1 calc R
C9 C 1.0027(4) -0.0233(3) 0.43306(15) 0.0421(13) Uani 1 1 d .
C8 C 1.0534(3) 0.0071(3) 0.39290(15) 0.0420(12) Uani 1 1 d .
H17 H 1.0774 -0.0267 0.3734 0.050 Uiso 1 1 calc R
C10 C 1.1163(4) 0.0471(3) 0.41736(19) 0.0521(15) Uani 1 1 d .
H19A H 1.0929 0.0817 0.4354 0.063 Uiso 1 1 calc R
H19B H 1.1426 0.0211 0.4419 0.063 Uiso 1 1 calc R
O2 O 0.9370(2) -0.00011(19) 0.43872(9) 0.0399(8) Uani 1 1 d .
O3 O 1.0296(3) -0.0673(2) 0.45769(12) 0.0536(11) Uani 1 1 d .
O8 O 0.6821(2) 0.0055(2) 0.55518(11) 0.0464(9) Uani 1 1 d .
O9 O 0.6914(3) 0.0041(3) 0.63849(13) 0.0666(13) Uani 1 1 d .
C35 C 0.6546(4) 0.0030(3) 0.59961(19) 0.0523(14) Uani 1 1 d .
C21 C 0.8163(4) 0.1735(3) 0.36596(16) 0.0435(13) Uani 1 1 d .
H21 H 0.8107 0.2193 0.3703 0.052 Uiso 1 1 calc R
C22 C 0.7823(4) 0.1405(3) 0.41252(16) 0.0446(14) Uani 1 1 d .
O5 O 0.8195(2) 0.09547(17) 0.43154(10) 0.0423(9) Uani 1 1 d .
O6 O 0.7204(3) 0.1591(2) 0.42715(14) 0.0598(12) Uani 1 1 d .
N2 N 0.8985(3) 0.1586(2) 0.36290(11) 0.0412(11) Uani 1 1 d .
H3A H 0.9110 0.1540 0.3299 0.049 Uiso 1 1 calc R
C19 C 0.9247(4) 0.2262(3) 0.43829(16) 0.0434(13) Uani 1 1 d .
C20 C 0.9460(4) 0.2095(3) 0.38454(15) 0.0437(13) Uani 1 1 d .
H23A H 0.9412 0.2470 0.3637 0.052 Uiso 1 1 calc R
H23B H 0.9985 0.1964 0.3837 0.052 Uiso 1 1 calc R
C14 C 0.9439(4) 0.1851(3) 0.47800(17) 0.0453(14) Uani 1 1 d .
C18 C 0.8887(4) 0.2814(3) 0.4496(2) 0.0534(16) Uani 1 1 d .
H26 H 0.8769 0.3093 0.4237 0.064 Uiso 1 1 calc R
O4 O 0.9794(3) 0.1311(2) 0.46557(11) 0.0482(11) Uani 1 1 d .
C15 C 0.9226(5) 0.2007(3) 0.52682(16) 0.0550(17) Uani 1 1 d .
H27 H 0.9336 0.1733 0.5532 0.066 Uiso 1 1 calc R
C17 C 0.8692(5) 0.2971(3) 0.4987(3) 0.0658(18) Uani 1 1 d .
H29 H 0.8453 0.3353 0.5054 0.079 Uiso 1 1 calc R
C16 C 0.8848(5) 0.2575(4) 0.5362(2) 0.073(2) Uani 1 1 d .
H28 H 0.8703 0.2676 0.5689 0.088 Uiso 1 1 calc R
C11 C 1.1743(6) 0.0741(5) 0.3810(3) 0.084(2) Uani 1 1 d .
H30 H 1.1483 0.1085 0.3633 0.101 Uiso 1 1 calc R
C13 C 1.2369(7) 0.1068(6) 0.4135(4) 0.111(4) Uani 1 1 d .
H31A H 1.2232 0.1047 0.4484 0.167 Uiso 1 1 calc R
H31B H 1.2417 0.1502 0.4035 0.167 Uiso 1 1 calc R
H31C H 1.2843 0.0855 0.4084 0.167 Uiso 1 1 calc R
C12 C 1.2039(8) 0.0319(8) 0.3410(4) 0.142(6) Uani 1 1 d .
H32A H 1.2217 -0.0067 0.3558 0.213 Uiso 1 1 calc R
H32B H 1.2449 0.0524 0.3238 0.213 Uiso 1 1 calc R
H32C H 1.1642 0.0226 0.3174 0.213 Uiso 1 1 calc R
C36 C 0.5514(5) -0.0728(4) 0.6168(2) 0.073(2) Uani 1 1 d .
H33A H 0.5620 -0.0991 0.5878 0.088 Uiso 1 1 calc R
H33B H 0.5845 -0.0862 0.6439 0.088 Uiso 1 1 calc R
C37 C 0.4692(8) -0.0829(6) 0.6329(4) 0.113(4) Uani 1 1 d .
H34 H 0.4355 -0.0777 0.6038 0.135 Uiso 1 1 calc R
C39 C 0.4709(14) -0.1592(7) 0.6508(6) 0.181(9) Uani 1 1 d .
H35A H 0.4925 -0.1843 0.6244 0.271 Uiso 1 1 calc R
H35B H 0.4203 -0.1732 0.6575 0.271 Uiso 1 1 calc R
H35C H 0.5011 -0.1634 0.6807 0.271 Uiso 1 1 calc R
C23 C 0.7733(5) 0.1536(4) 0.31774(19) 0.064(2) Uani 1 1 d .
H36A H 0.8042 0.1230 0.3001 0.077 Uiso 1 1 calc R
H36B H 0.7274 0.1321 0.3281 0.077 Uiso 1 1 calc R
C38 C 0.4418(11) -0.0486(11) 0.6736(7) 0.211(10) Uani 1 1 d .
H39A H 0.4748 -0.0543 0.7019 0.317 Uiso 1 1 calc R
H39B H 0.3920 -0.0633 0.6821 0.317 Uiso 1 1 calc R
H39C H 0.4397 -0.0047 0.6649 0.317 Uiso 1 1 calc R
Br1 Br 0.0000 0.16128(6) 0.2500 0.1037(6) Uani 1 2 d S
O11 O 0.2928(10) 0.0751(6) 0.5645(5) 0.224(7) Uani 1 1 d .
O12 O 0.1622(10) 0.1394(17) 0.5592(6) 0.319(15) Uani 1 1 d .
O10 O 0.3812(6) 0.0000 0.5000 0.127(4) Uani 1 2 d S
C24 C 0.7545(18) 0.1972(10) 0.2858(7) 0.278(14) Uani 1 1 d U
H24 H 0.8009 0.2076 0.2674 0.333 Uiso 1 1 calc R
C26 C 0.7176(16) 0.2574(8) 0.2961(6) 0.198(10) Uani 1 1 d U
H26A H 0.7150 0.2817 0.2656 0.297 Uiso 1 1 calc R
H26B H 0.7462 0.2802 0.3209 0.297 Uiso 1 1 calc R
H26C H 0.6674 0.2499 0.3085 0.297 Uiso 1 1 calc R
C25 C 0.698(2) 0.1633(10) 0.2446(8) 0.347(19) Uani 1 1 d U
H25A H 0.6847 0.1931 0.2190 0.521 Uiso 1 1 calc R
H25B H 0.6532 0.1488 0.2613 0.521 Uiso 1 1 calc R
H25C H 0.7237 0.1280 0.2296 0.521 Uiso 1 1 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'
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'
K K 0.2009 0.2494 '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'
Br Br -0.2901 2.4595 '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
O5 Cu2 O2 95.59(14) . .
O5 Cu2 N1 172.92(18) . .
O2 Cu2 N1 82.53(15) . .
O5 Cu2 N2 83.82(17) . .
O2 Cu2 N2 172.11(16) . .
N1 Cu2 N2 98.98(18) . .
O8 Cu1 O8 96.8(2) . 4_556
O8 Cu1 N3 172.8(2) . 4_556
O8 Cu1 N3 82.97(19) 4_556 4_556
O8 Cu1 N3 82.97(19) . .
O8 Cu1 N3 172.8(2) 4_556 .
N3 Cu1 N3 98.2(3) 4_556 .
O5 K1 O5 174.7(2) 4_556 .
O5 K1 O8 111.44(13) 4_556 4_556
O5 K1 O8 73.28(12) . 4_556
O5 K1 O8 73.28(12) 4_556 .
O5 K1 O8 111.44(13) . .
O8 K1 O8 65.09(16) 4_556 .
O5 K1 O2 64.30(12) 4_556 4_556
O5 K1 O2 111.07(13) . 4_556
O8 K1 O2 175.32(11) 4_556 4_556
O8 K1 O2 111.03(10) . 4_556
O5 K1 O2 111.07(13) 4_556 .
O5 K1 O2 64.30(12) . .
O8 K1 O2 111.03(10) 4_556 .
O8 K1 O2 175.32(11) . .
O2 K1 O2 72.97(14) 4_556 .
O5 K1 Cu2 32.02(9) 4_556 4_556
O5 K1 Cu2 143.32(11) . 4_556
O8 K1 Cu2 143.41(9) 4_556 4_556
O8 K1 Cu2 92.05(8) . 4_556
O2 K1 Cu2 32.28(8) 4_556 4_556
O2 K1 Cu2 92.61(8) . 4_556
C29 C28 C27 119.6(7) . .
C29 C28 H1 120.2 . .
C27 C28 H1 120.2 . .
O7 C27 C28 122.6(6) . .
O7 C27 C32 116.4(6) . .
C28 C27 C32 121.0(6) . .
C30 C31 C32 120.8(7) . .
C30 C31 H4 119.6 . .
C32 C31 H4 119.6 . .
C30 C29 C28 119.7(9) . .
C30 C29 H2 120.1 . .
C28 C29 H2 120.1 . .
C29 C30 C31 121.1(7) . .
C29 C30 H3 119.4 . .
C31 C30 H3 119.4 . .
C27 C32 C31 117.7(7) . .
C27 C32 C33 121.2(5) . .
C31 C32 C33 121.0(7) . .
C32 C33 N3 113.9(6) . .
C32 C33 H8A 108.8 . .
N3 C33 H8A 108.8 . .
C32 C33 H8B 108.8 . .
N3 C33 H8B 108.8 . .
H8A C33 H8B 107.7 . .
C4 C5 C6 119.5(10) . .
C4 C5 H11 120.2 . .
C6 C5 H11 120.2 . .
C3 C2 C1 117.2(9) . .
C3 C2 H9 121.4 . .
C1 C2 H9 121.4 . .
C4 C3 C2 121.7(9) . .
C4 C3 H10 119.1 . .
C2 C3 H10 119.1 . .
C1 C6 C5 119.5(7) . .
C1 C6 C7 120.1(6) . .
C5 C6 C7 120.3(7) . .
O1 C1 C6 117.9(6) . .
O1 C1 C2 121.0(8) . .
C6 C1 C2 121.2(7) . .
C3 C4 C5 120.9(10) . .
C3 C4 H14 119.5 . .
C5 C4 H14 119.5 . .
C34 N3 C33 112.2(5) . .
C34 N3 Cu1 107.1(4) . .
C33 N3 Cu1 113.5(4) . .
C34 N3 H1A 107.9 . .
C33 N3 H1A 107.9 . .
Cu1 N3 H1A 107.9 . .
N3 C34 C36 113.7(6) . .
N3 C34 C35 109.0(4) . .
C36 C34 C35 107.9(6) . .
N3 C34 H15 108.7 . .
C36 C34 H15 108.7 . .
C35 C34 H15 108.7 . .
C6 C7 N1 114.0(4) . .
C6 C7 H16A 108.8 . .
N1 C7 H16A 108.8 . .
C6 C7 H16B 108.8 . .
N1 C7 H16B 108.8 . .
H16A C7 H16B 107.7 . .
C8 N1 C7 112.4(4) . .
C8 N1 Cu2 108.1(3) . .
C7 N1 Cu2 112.6(4) . .
C8 N1 H2A 107.9 . .
C7 N1 H2A 107.9 . .
Cu2 N1 H2A 107.9 . .
O3 C9 O2 125.6(5) . .
O3 C9 C8 117.4(6) . .
O2 C9 C8 117.0(5) . .
N1 C8 C9 108.5(5) . .
N1 C8 C10 112.3(5) . .
C9 C8 C10 111.0(4) . .
N1 C8 H17 108.3 . .
C9 C8 H17 108.3 . .
C10 C8 H17 108.3 . .
C11 C10 C8 115.2(5) . .
C11 C10 H19A 108.5 . .
C8 C10 H19A 108.5 . .
C11 C10 H19B 108.5 . .
C8 C10 H19B 108.5 . .
H19A C10 H19B 107.5 . .
C9 O2 Cu2 115.5(3) . .
C9 O2 K1 143.7(3) . .
Cu2 O2 K1 99.67(15) . .
C35 O8 Cu1 115.7(4) . .
C35 O8 K1 144.5(4) . .
Cu1 O8 K1 99.06(12) . .
O9 C35 O8 125.4(6) . .
O9 C35 C34 118.0(5) . .
O8 C35 C34 116.6(5) . .
N2 C21 C22 109.1(4) . .
N2 C21 C23 112.1(5) . .
C22 C21 C23 110.3(5) . .
N2 C21 H21 108.4 . .
C22 C21 H21 108.4 . .
C23 C21 H21 108.4 . .
O6 C22 O5 125.5(5) . .
O6 C22 C21 117.1(5) . .
O5 C22 C21 117.3(6) . .
C22 O5 Cu2 115.6(3) . .
C22 O5 K1 143.4(4) . .
Cu2 O5 K1 100.44(15) . .
C20 N2 C21 112.1(4) . .
C20 N2 Cu2 112.5(3) . .
C21 N2 Cu2 107.4(3) . .
C20 N2 H3A 108.2 . .
C21 N2 H3A 108.2 . .
Cu2 N2 H3A 108.2 . .
C18 C19 C14 118.4(5) . .
C18 C19 C20 121.4(5) . .
C14 C19 C20 120.1(5) . .
N2 C20 C19 113.1(5) . .
N2 C20 H23A 109.0 . .
C19 C20 H23A 109.0 . .
N2 C20 H23B 109.0 . .
C19 C20 H23B 109.0 . .
H23A C20 H23B 107.8 . .
O4 C14 C15 123.8(5) . .
O4 C14 C19 116.9(4) . .
C15 C14 C19 119.2(6) . .
C19 C18 C17 121.8(5) . .
C19 C18 H26 119.1 . .
C17 C18 H26 119.1 . .
C14 C15 C16 119.9(5) . .
C14 C15 H27 120.0 . .
C16 C15 H27 120.0 . .
C16 C17 C18 120.0(6) . .
C16 C17 H29 120.0 . .
C18 C17 H29 120.0 . .
C17 C16 C15 120.5(5) . .
C17 C16 H28 119.7 . .
C15 C16 H28 119.7 . .
C12 C11 C10 117.7(9) . .
C12 C11 C13 114.3(10) . .
C10 C11 C13 107.1(7) . .
C12 C11 H30 105.6 . .
C10 C11 H30 105.6 . .
C13 C11 H30 105.6 . .
C11 C13 H31A 109.5 . .
C11 C13 H31B 109.5 . .
H31A C13 H31B 109.5 . .
C11 C13 H31C 109.5 . .
H31A C13 H31C 109.5 . .
H31B C13 H31C 109.5 . .
C11 C12 H32A 109.5 . .
C11 C12 H32B 109.5 . .
H32A C12 H32B 109.5 . .
C11 C12 H32C 109.5 . .
H32A C12 H32C 109.5 . .
H32B C12 H32C 109.5 . .
C37 C36 C34 112.7(8) . .
C37 C36 H33A 109.0 . .
C34 C36 H33A 109.0 . .
C37 C36 H33B 109.0 . .
C34 C36 H33B 109.0 . .
H33A C36 H33B 107.8 . .
C38 C37 C36 118.3(13) . .
C38 C37 C39 106.7(11) . .
C36 C37 C39 101.2(12) . .
C38 C37 H34 110.0 . .
C36 C37 H34 110.0 . .
C39 C37 H34 110.0 . .
C37 C39 H35A 109.5 . .
C37 C39 H35B 109.5 . .
H35A C39 H35B 109.5 . .
C37 C39 H35C 109.5 . .
H35A C39 H35C 109.5 . .
H35B C39 H35C 109.5 . .
C24 C23 C21 118.2(10) . .
C24 C23 H36A 107.8 . .
C21 C23 H36A 107.8 . .
C24 C23 H36B 107.8 . .
C21 C23 H36B 107.8 . .
H36A C23 H36B 107.1 . .
C37 C38 H39A 109.5 . .
C37 C38 H39B 109.5 . .
H39A C38 H39B 109.5 . .
C37 C38 H39C 109.5 . .
H39A C38 H39C 109.5 . .
H39B C38 H39C 109.5 . .
C23 C24 C26 128.0(17) . .
C23 C24 C25 106.2(18) . .
C26 C24 C25 103.7(16) . .
C23 C24 H24 105.8 . .
C26 C24 H24 105.8 . .
C25 C24 H24 105.8 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu2 O5 1.956(4) .
Cu2 O2 1.966(4) .
Cu2 N1 2.014(5) .
Cu2 N2 2.019(4) .
Cu1 O8 1.966(4) .
Cu1 O8 1.966(4) 4_556
Cu1 N3 2.023(5) 4_556
Cu1 N3 2.023(5) .
K1 O5 2.722(3) 4_556
K1 O5 2.722(3) .
K1 O8 2.733(4) 4_556
K1 O8 2.733(4) .
K1 O2 2.737(4) 4_556
K1 O2 2.737(4) .
K1 Cu2 3.6283(12) 4_556
C28 C29 1.389(11) .
C28 C27 1.389(10) .
C28 H1 0.9300 .
C27 O7 1.364(7) .
C27 C32 1.391(9) .
C31 C30 1.372(14) .
C31 C32 1.401(9) .
C31 H4 0.9300 .
C29 C30 1.360(14) .
C29 H2 0.9300 .
C30 H3 0.9300 .
C32 C33 1.471(11) .
C33 N3 1.493(9) .
C33 H8A 0.9700 .
C33 H8B 0.9700 .
C5 C4 1.370(14) .
C5 C6 1.405(10) .
C5 H11 0.9300 .
C2 C3 1.399(13) .
C2 C1 1.408(10) .
C2 H9 0.9300 .
C3 C4 1.367(16) .
C3 H10 0.9300 .
C6 C1 1.387(11) .
C6 C7 1.497(9) .
C1 O1 1.364(8) .
C4 H14 0.9300 .
N3 C34 1.490(8) .
N3 H1A 0.9100 .
C34 C36 1.530(10) .
C34 C35 1.530(10) .
C34 H15 0.9800 .
C7 N1 1.505(7) .
C7 H16A 0.9700 .
C7 H16B 0.9700 .
N1 C8 1.479(7) .
N1 H2A 0.9100 .
C9 O3 1.233(7) .
C9 O2 1.271(7) .
C9 C8 1.535(7) .
C8 C10 1.540(9) .
C8 H17 0.9800 .
C10 C11 1.520(10) .
C10 H19A 0.9700 .
C10 H19B 0.9700 .
O8 C35 1.277(6) .
O9 C35 1.221(7) .
C21 N2 1.488(8) .
C21 C22 1.543(7) .
C21 C23 1.548(7) .
C21 H21 0.9800 .
C22 O6 1.226(8) .
C22 O5 1.264(7) .
N2 C20 1.483(8) .
N2 H3A 0.9100 .
C19 C18 1.364(9) .
C19 C14 1.408(8) .
C19 C20 1.518(7) .
C20 H23A 0.9700 .
C20 H23B 0.9700 .
C14 O4 1.345(7) .
C14 C15 1.389(7) .
C18 C17 1.391(9) .
C18 H26 0.9300 .
C15 C16 1.399(11) .
C15 H27 0.9300 .
C17 C16 1.330(11) .
C17 H29 0.9300 .
C16 H28 0.9300 .
C11 C12 1.485(16) .
C11 C13 1.564(14) .
C11 H30 0.9800 .
C13 H31A 0.9600 .
C13 H31B 0.9600 .
C13 H31C 0.9600 .
C12 H32A 0.9600 .
C12 H32B 0.9600 .
C12 H32C 0.9600 .
C36 C37 1.529(16) .
C36 H33A 0.9700 .
C36 H33B 0.9700 .
C37 C38 1.39(2) .
C37 C39 1.684(19) .
C37 H34 0.9800 .
C39 H35A 0.9600 .
C39 H35B 0.9600 .
C39 H35C 0.9600 .
C23 C24 1.296(19) .
C23 H36A 0.9700 .
C23 H36B 0.9700 .
C38 H39A 0.9600 .
C38 H39B 0.9600 .
C38 H39C 0.9600 .
C24 C26 1.46(2) .
C24 C25 1.65(3) .
C24 H24 0.9800 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
