#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/64/1516468.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_1516468
loop_
_publ_author_name
'Li, Chengjie'
'Ulrich, Markus'
'Liu, Xiujun'
'Wurst, Klaus'
'Müller, Thomas'
'Kräutler, Bernhard'
_publ_section_title
;
 Blue transition metal complexes of a natural bilin-type chlorophyll
 catabolite
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              3388
_journal_paper_doi               10.1039/C4SC00348A
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C36 H44 K N4 O11.5'
_chemical_formula_weight         755.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.948(4)
_cell_angle_beta                 100.210(4)
_cell_angle_gamma                97.418(3)
_cell_formula_units_Z            2
_cell_length_a                   11.7592(8)
_cell_length_b                   12.7470(9)
_cell_length_c                   13.3933(9)
_cell_measurement_reflns_used    41860
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      1.0
_cell_volume                     1926.2(2)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi- and omega-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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8392
_diffrn_reflns_theta_full        21.49
_diffrn_reflns_theta_max         21.49
_diffrn_reflns_theta_min         1.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light red'
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         4396
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0876P)²+1.9892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1824
_refine_ls_wR_factor_ref         0.1968
_reflns_number_gt                3127
_reflns_number_total             4396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc00348a2.cif
_cod_data_source_block           PiCC
_cod_depositor_comments          'Adding full bibliography for 1516468.cif.'
_cod_original_formula_sum        'C36 H44 K N4 O11.50'
_cod_database_code               1516468
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K125 K -0.33619(13) -0.38654(13) 0.55677(11) 0.0750(5) Uani 1 1 d . . .
N21 N -0.5294(4) -0.2229(4) 0.0643(3) 0.0450(12) Uani 1 1 d D . .
H21N H -0.532(3) -0.244(3) 0.123(2) 0.016(11) Uiso 1 1 d D . .
N22 N -0.2425(3) -0.1207(4) 0.2270(3) 0.0389(11) Uani 1 1 d D . .
H22N H -0.301(3) -0.145(4) 0.256(4) 0.052(16) Uiso 1 1 d D . .
N23 N -0.0658(3) 0.1450(4) 0.5286(3) 0.0433(11) Uani 1 1 d . . .
N24 N 0.0983(4) 0.3142(4) 0.6424(4) 0.0492(12) Uani 1 1 d D . .
H24N H 0.083(4) 0.273(4) 0.581(2) 0.053(17) Uiso 1 1 d D . .
O33 O -0.3246(4) -0.2057(4) -0.2959(3) 0.0774(14) Uani 1 1 d D . .
H33O H -0.259(4) -0.176(7) -0.261(6) 0.14(4) Uiso 1 1 d D . .
O82 O 0.1180(3) 0.0548(4) 0.2084(3) 0.0648(12) Uani 1 1 d . . .
O84A O -0.0642(4) 0.2301(4) 0.2943(4) 0.0918(16) Uani 1 1 d . . .
O84B O 0.1097(4) 0.2723(3) 0.4010(3) 0.0672(12) Uani 1 1 d . . .
O102 O -0.7671(4) -0.2326(4) 0.0972(4) 0.0840(15) Uani 1 1 d . . .
O124 O -0.4934(4) -0.3120(4) 0.3958(3) 0.0726(13) Uani 1 1 d . . .
O125 O -0.4368(3) -0.2360(3) 0.2701(3) 0.0595(11) Uani 1 1 d . . .
O191 O 0.2676(4) 0.4184(4) 0.6281(3) 0.0728(13) Uani 1 1 d . . .
C1 C -0.6161(4) -0.1775(5) 0.0122(4) 0.0461(14) Uani 1 1 d . . .
C2 C -0.5722(4) -0.1368(4) -0.0665(4) 0.0432(14) Uani 1 1 d . . .
C3 C -0.4566(4) -0.1587(4) -0.0608(4) 0.0386(13) Uani 1 1 d . . .
C4 C -0.4330(4) -0.2107(4) 0.0218(4) 0.0388(13) Uani 1 1 d . . .
C5 C -0.3244(4) -0.2524(4) 0.0638(4) 0.0431(14) Uani 1 1 d . . .
H5A H -0.2944 -0.2880 0.0059 0.052 Uiso 1 1 calc . . .
H5B H -0.3451 -0.3069 0.1045 0.052 Uiso 1 1 calc . . .
C6 C -0.2280(4) -0.1674(4) 0.1304(4) 0.0399(13) Uani 1 1 d . . .
C7 C -0.1243(4) -0.1215(4) 0.1112(4) 0.0411(14) Uani 1 1 d . . .
C8 C -0.0735(4) -0.0442(4) 0.2005(4) 0.0412(14) Uani 1 1 d . . .
C9 C -0.1479(4) -0.0447(4) 0.2704(4) 0.0360(13) Uani 1 1 d . . .
C10 C -0.1046(4) 0.0337(4) 0.3636(4) 0.0408(14) Uani 1 1 d . . .
C11 C -0.1409(4) 0.0656(4) 0.4530(4) 0.0414(14) Uani 1 1 d . . .
C12 C -0.2497(4) 0.0331(4) 0.4898(4) 0.0430(14) Uani 1 1 d . . .
C13 C -0.2347(4) 0.0907(5) 0.5874(4) 0.0458(14) Uani 1 1 d . . .
C14 C -0.1204(4) 0.1604(5) 0.6075(4) 0.0462(15) Uani 1 1 d . . .
C15 C -0.0714(5) 0.2378(5) 0.7004(4) 0.0523(16) Uani 1 1 d . . .
H15 H -0.1122 0.2400 0.7548 0.063 Uiso 1 1 calc . . .
C16 C 0.0289(4) 0.3072(4) 0.7145(4) 0.0428(14) Uani 1 1 d . . .
C17 C 0.0864(5) 0.3886(5) 0.8050(4) 0.0493(15) Uani 1 1 d . . .
C18 C 0.1864(5) 0.4383(5) 0.7850(4) 0.0492(15) Uani 1 1 d . . .
C19 C 0.1947(5) 0.3929(5) 0.6785(4) 0.0505(15) Uani 1 1 d . . .
C21 C -0.6373(5) -0.0833(5) -0.1455(4) 0.0634(18) Uani 1 1 d . . .
H21A H -0.6521 -0.1296 -0.2127 0.095 Uiso 1 1 calc R . .
H21B H -0.5907 -0.0154 -0.1477 0.095 Uiso 1 1 calc R . .
H21C H -0.7111 -0.0703 -0.1273 0.095 Uiso 1 1 calc R . .
C31 C -0.3782(5) -0.1325(5) -0.1330(4) 0.0502(15) Uani 1 1 d . . .
H31A H -0.2968 -0.1152 -0.0951 0.060 Uiso 1 1 calc . . .
H31B H -0.3984 -0.0691 -0.1608 0.060 Uiso 1 1 calc . . .
C32 C -0.3897(5) -0.2253(6) -0.2203(5) 0.072(2) Uani 1 1 d . . .
H32A H -0.3652 -0.2868 -0.1915 0.087 Uiso 1 1 calc . . .
H32B H -0.4725 -0.2456 -0.2538 0.087 Uiso 1 1 calc . . .
C71 C -0.0714(5) -0.1492(6) 0.0182(4) 0.0650(18) Uani 1 1 d . . .
H71A H -0.1189 -0.2124 -0.0270 0.097 Uiso 1 1 calc R . .
H71B H 0.0072 -0.1637 0.0400 0.097 Uiso 1 1 calc R . .
H71C H -0.0685 -0.0892 -0.0184 0.097 Uiso 1 1 calc R . .
C81 C 0.0313(4) 0.0330(5) 0.2446(4) 0.0442(14) Uani 1 1 d . . .
C82 C 0.0163(4) 0.0880(5) 0.3510(4) 0.0412(14) Uani 1 1 d . . .
H82 H 0.0780 0.0731 0.4050 0.049 Uiso 1 1 calc . . .
C83 C 0.0277(5) 0.2065(5) 0.3546(5) 0.0531(16) Uani 1 1 d . . .
C85 C -0.0609(9) 0.3429(8) 0.2836(10) 0.160(5) Uani 1 1 d . . .
H85A H -0.1328 0.3509 0.2392 0.240 Uiso 1 1 calc . . .
H85B H 0.0053 0.3654 0.2535 0.240 Uiso 1 1 calc . . .
H85C H -0.0531 0.3872 0.3510 0.240 Uiso 1 1 calc . . .
C101 C -0.7315(5) -0.1858(6) 0.0335(5) 0.0622(17) Uani 1 1 d . . .
H101 H -0.7851 -0.1518 -0.0055 0.075 Uiso 1 1 calc . . .
C121 C -0.3522(4) -0.0469(5) 0.4309(4) 0.0467(15) Uani 1 1 d . . .
H12A H -0.3632 -0.0409 0.3579 0.056 Uiso 1 1 calc . . .
H12B H -0.4225 -0.0297 0.4555 0.056 Uiso 1 1 calc . . .
C122 C -0.3392(5) -0.1608(5) 0.4408(4) 0.0532(16) Uani 1 1 d . . .
H12C H -0.3458 -0.1710 0.5107 0.064 Uiso 1 1 calc . . .
H12D H -0.2611 -0.1730 0.4310 0.064 Uiso 1 1 calc . . .
C123 C -0.4305(5) -0.2433(5) 0.3632(5) 0.0536(16) Uani 1 1 d . . .
C131 C -0.3161(5) 0.0883(6) 0.6610(4) 0.0631(18) Uani 1 1 d . . .
H13A H -0.3485 0.1547 0.6678 0.095 Uiso 1 1 calc R . .
H13B H -0.2737 0.0807 0.7279 0.095 Uiso 1 1 calc R . .
H13C H -0.3792 0.0278 0.6353 0.095 Uiso 1 1 calc R . .
C171 C 0.0391(6) 0.4095(6) 0.9011(5) 0.076(2) Uani 1 1 d . . .
H17A H 0.1034 0.4282 0.9604 0.114 Uiso 1 1 calc R . .
H17B H -0.0117 0.3454 0.9069 0.114 Uiso 1 1 calc R . .
H17C H -0.0052 0.4685 0.8984 0.114 Uiso 1 1 calc R . .
C181 C 0.2741(6) 0.5225(5) 0.8544(5) 0.0683(18) Uani 1 1 d . . .
H18A H 0.2538 0.5537 0.9158 0.082 Uiso 1 1 calc . . .
C182 C 0.3753(8) 0.5580(7) 0.8399(6) 0.105(3) Uani 1 1 d . . .
H18B H 0.3998 0.5294 0.7796 0.126 Uiso 1 1 calc . . .
H18C H 0.4254 0.6126 0.8894 0.126 Uiso 1 1 calc . . .
O1 O -0.5999(11) -0.3844(10) 0.5407(11) 0.100(4) Uani 0.50 1 d P . 1
C22 C -0.698(4) -0.345(2) 0.520(3) 0.166(14) Uani 0.50 1 d P . 1
O3 O -0.4957(15) -0.5237(13) 0.3746(14) 0.192(8) Uani 0.50 1 d P . 1
O4 O -0.2004(6) -0.4784(8) 0.7591(9) 0.103(4) Uani 0.50 1 d P . 1
O5 O -0.3645(10) -0.5167(6) 0.8861(6) 0.081(3) Uani 0.50 1 d P A 1
O2 O -0.3590(9) -0.5082(8) 0.7118(8) 0.099(3) Uani 0.50 1 d P . 2
C23 C -0.2973(11) -0.5543(17) 0.8018(10) 0.106(6) Uani 0.50 1 d P . 2
O6 O -0.6787(18) -0.2976(19) 0.5860(17) 0.172(10) Uani 0.50 1 d P B 2
O7 O -0.8493(14) -0.4361(12) 0.4591(13) 0.175(7) Uani 0.50 1 d P . 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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 K125 O191 133.6(4) 2_446 2_556
O3 K125 O33 88.3(4) 2_446 1_556
O191 K125 O33 133.22(14) 2_556 1_556
O3 K125 O84B 147.9(5) 2_446 2_556
O191 K125 O84B 76.06(12) 2_556 2_556
O33 K125 O84B 71.63(13) 1_556 2_556
O3 K125 O2 43.9(6) 2_446 .
O191 K125 O2 135.5(3) 2_556 .
O33 K125 O2 87.3(2) 1_556 .
O84B K125 O2 108.7(2) 2_556 .
O3 K125 O124 93.2(5) 2_446 .
O191 K125 O124 68.07(13) 2_556 .
O33 K125 O124 94.25(15) 1_556 .
O84B K125 O124 112.49(12) 2_556 .
O2 K125 O124 137.1(2) . .
O3 K125 O1 69.5(4) 2_446 2_446
O191 K125 O1 70.1(3) 2_556 2_446
O33 K125 O1 156.6(3) 1_556 2_446
O84B K125 O1 124.1(3) 2_556 2_446
O2 K125 O1 71.6(3) . 2_446
O124 K125 O1 94.5(3) . 2_446
O3 K125 O3 74.5(5) 2_446 .
O191 K125 O3 60.0(3) 2_556 .
O33 K125 O3 141.5(4) 1_556 .
O84B K125 O3 136.1(3) 2_556 .
O2 K125 O3 102.1(4) . .
O124 K125 O3 53.8(4) . .
O1 K125 O3 40.7(5) 2_446 .
O3 K125 O1 41.6(6) 2_446 .
O191 K125 O1 114.5(3) 2_556 .
O33 K125 O1 81.2(3) 1_556 .
O84B K125 O1 148.7(3) 2_556 .
O2 K125 O1 84.7(4) . .
O124 K125 O1 53.4(3) . .
O1 K125 O1 86.7(4) 2_446 .
O3 K125 O1 62.9(4) . .
O3 K125 O4 76.7(5) 2_446 .
O191 K125 O4 121.1(2) 2_556 .
O33 K125 O4 82.7(2) 1_556 .
O84B K125 O4 76.11(15) 2_556 .
O2 K125 O4 33.1(2) . .
O124 K125 O4 169.56(18) . .
O1 K125 O4 84.8(4) 2_446 .
O3 K125 O4 124.5(4) . .
O1 K125 O4 116.2(3) . .
O3 K125 O7 105.8(6) 2_446 2_446
O191 K125 O7 66.4(3) 2_556 2_446
O33 K125 O7 129.9(3) 1_556 2_446
O84B K125 O7 71.9(3) 2_556 2_446
O2 K125 O7 73.3(4) . 2_446
O124 K125 O7 131.3(3) . 2_446
O1 K125 O7 54.3(4) 2_446 2_446
O3 K125 O7 88.4(5) . 2_446
O1 K125 O7 139.3(4) . 2_446
O4 K125 O7 55.9(4) . 2_446
O3 K125 C122 125.6(5) 2_446 .
O191 K125 C122 67.92(14) 2_556 .
O33 K125 C122 70.25(14) 1_556 .
O84B K125 C122 71.51(13) 2_556 .
O2 K125 C122 156.5(3) . .
O124 K125 C122 42.71(12) . .
O1 K125 C122 128.7(3) 2_446 .
O3 K125 C122 91.9(4) . .
O1 K125 C122 85.0(3) . .
O4 K125 C122 142.83(18) . .
O7 K125 C122 126.5(3) 2_446 .
C4 N21 C1 109.7(4) . .
C4 N21 H21N 125(3) . .
C1 N21 H21N 124(3) . .
C9 N22 C6 108.3(4) . .
C9 N22 H22N 128(3) . .
C6 N22 H22N 123(3) . .
C14 N23 C11 106.0(4) . .
C19 N24 C16 111.6(5) . .
C19 N24 H24N 125(3) . .
C16 N24 H24N 124(3) . .
C32 O33 K125 112.8(4) . 1_554
C32 O33 H33O 103(6) . .
K125 O33 H33O 118(7) 1_554 .
C83 O84A C85 116.7(6) . .
C83 O84B K125 156.9(4) . 2_556
C123 O124 K125 106.1(3) . .
C19 O191 K125 147.0(4) . 2_556
N21 C1 C2 107.1(4) . .
N21 C1 C101 122.5(5) . .
C2 C1 C101 130.0(5) . .
C1 C2 C3 107.8(5) . .
C1 C2 C21 126.1(5) . .
C3 C2 C21 126.0(5) . .
C4 C3 C2 106.6(4) . .
C4 C3 C31 127.6(5) . .
C2 C3 C31 125.8(5) . .
N21 C4 C3 108.8(4) . .
N21 C4 C5 121.2(4) . .
C3 C4 C5 130.0(4) . .
C4 C5 C6 114.5(4) . .
C4 C5 H5A 108.6 . .
C6 C5 H5A 108.6 . .
C4 C5 H5B 108.6 . .
C6 C5 H5B 108.6 . .
H5A C5 H5B 107.6 . .
C7 C6 N22 110.2(4) . .
C7 C6 C5 130.9(5) . .
N22 C6 C5 118.8(4) . .
C6 C7 C8 105.0(4) . .
C6 C7 C71 128.5(5) . .
C8 C7 C71 126.5(4) . .
C9 C8 C7 109.2(4) . .
C9 C8 C81 109.7(4) . .
C7 C8 C81 141.1(4) . .
N22 C9 C8 107.3(4) . .
N22 C9 C10 139.2(4) . .
C8 C9 C10 113.4(4) . .
C11 C10 C9 137.0(5) . .
C11 C10 C82 118.2(5) . .
C9 C10 C82 104.8(4) . .
C10 C11 N23 117.9(4) . .
C10 C11 C12 132.6(5) . .
N23 C11 C12 109.6(4) . .
C13 C12 C11 105.8(4) . .
C13 C12 C121 128.1(5) . .
C11 C12 C121 126.0(5) . .
C12 C13 C14 106.3(4) . .
C12 C13 C131 128.7(5) . .
C14 C13 C131 125.0(5) . .
N23 C14 C15 122.8(4) . .
N23 C14 C13 112.2(5) . .
C15 C14 C13 124.9(5) . .
C16 C15 C14 124.3(5) . .
C16 C15 H15 117.8 . .
C14 C15 H15 117.8 . .
C15 C16 N24 124.8(5) . .
C15 C16 C17 128.9(5) . .
N24 C16 C17 106.2(4) . .
C18 C17 C16 108.2(5) . .
C18 C17 C171 127.8(5) . .
C16 C17 C171 123.9(5) . .
C17 C18 C181 127.5(5) . .
C17 C18 C19 108.3(5) . .
C181 C18 C19 124.1(5) . .
O191 C19 N24 124.6(5) . .
O191 C19 C18 129.8(5) . .
N24 C19 C18 105.5(5) . .
C2 C21 H21A 109.5 . .
C2 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C2 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C3 C31 C32 111.1(4) . .
C3 C31 H31A 109.4 . .
C32 C31 H31A 109.4 . .
C3 C31 H31B 109.4 . .
C32 C31 H31B 109.4 . .
H31A C31 H31B 108.0 . .
O33 C32 C31 115.2(5) . .
O33 C32 H32A 108.5 . .
C31 C32 H32A 108.5 . .
O33 C32 H32B 108.5 . .
C31 C32 H32B 108.5 . .
H32A C32 H32B 107.5 . .
C7 C71 H71A 109.5 . .
C7 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C7 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
O82 C81 C8 129.3(5) . .
O82 C81 C82 123.7(5) . .
C8 C81 C82 107.0(4) . .
C83 C82 C81 109.3(4) . .
C83 C82 C10 114.7(5) . .
C81 C82 C10 105.1(4) . .
C83 C82 H82 109.2 . .
C81 C82 H82 109.2 . .
C10 C82 H82 109.2 . .
O84B C83 O84A 123.5(6) . .
O84B C83 C82 125.9(6) . .
O84A C83 C82 110.5(5) . .
O84A C85 H85A 109.5 . .
O84A C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
O84A C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
O102 C101 C1 126.4(6) . .
O102 C101 H101 116.8 . .
C1 C101 H101 116.8 . .
C12 C121 C122 113.2(4) . .
C12 C121 H12A 108.9 . .
C122 C121 H12A 108.9 . .
C12 C121 H12B 108.9 . .
C122 C121 H12B 108.9 . .
H12A C121 H12B 107.8 . .
C121 C122 C123 112.8(5) . .
C121 C122 K125 157.2(4) . .
C123 C122 K125 78.3(3) . .
C121 C122 H12C 109.0 . .
C123 C122 H12C 109.0 . .
K125 C122 H12C 48.4 . .
C121 C122 H12D 109.0 . .
C123 C122 H12D 109.0 . .
K125 C122 H12D 84.2 . .
H12C C122 H12D 107.8 . .
O124 C123 O125 125.1(5) . .
O124 C123 C122 118.8(5) . .
O125 C123 C122 116.1(5) . .
O124 C123 K125 53.8(3) . .
O125 C123 K125 145.7(4) . .
C122 C123 K125 76.5(3) . .
C13 C131 H13A 109.5 . .
C13 C131 H13B 109.5 . .
H13A C131 H13B 109.5 . .
C13 C131 H13C 109.5 . .
H13A C131 H13C 109.5 . .
H13B C131 H13C 109.5 . .
C17 C171 H17A 109.5 . .
C17 C171 H17B 109.5 . .
H17A C171 H17B 109.5 . .
C17 C171 H17C 109.5 . .
H17A C171 H17C 109.5 . .
H17B C171 H17C 109.5 . .
C182 C181 C18 126.6(6) . .
C182 C181 H18A 116.7 . .
C18 C181 H18A 116.7 . .
C181 C182 H18B 120.0 . .
C181 C182 H18C 120.0 . .
H18B C182 H18C 120.0 . .
C22 O1 K125 104.0(16) . 2_446
C22 O1 K125 155.1(15) . .
K125 O1 K125 93.3(4) 2_446 .
O1 C22 K125 54.7(14) . 2_446
K125 O3 K125 105.5(5) 2_446 .
C23 O2 K125 147.3(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K125 O3 2.539(12) 2_446
K125 O191 2.725(4) 2_556
K125 O33 2.763(5) 1_556
K125 O84B 2.783(4) 2_556
K125 O2 2.808(10) .
K125 O124 2.941(5) .
K125 O1 2.949(12) 2_446
K125 O3 2.955(17) .
K125 O1 3.074(13) .
K125 O4 3.347(8) .
K125 O7 3.347(16) 2_446
K125 C122 3.477(6) .
N21 C4 1.358(6) .
N21 C1 1.374(7) .
N21 H21N 0.878(19) .
N22 C9 1.353(6) .
N22 C6 1.387(6) .
N22 H22N 0.89(2) .
N23 C14 1.333(6) .
N23 C11 1.401(6) .
N24 C19 1.374(7) .
N24 C16 1.377(6) .
N24 H24N 0.88(2) .
O33 C32 1.406(7) .
O33 K125 2.763(5) 1_554
O33 H33O 0.84(2) .
O82 C81 1.223(6) .
O84A C83 1.327(7) .
O84A C85 1.463(10) .
O84B C83 1.198(7) .
O84B K125 2.783(4) 2_556
O102 C101 1.215(7) .
O124 C123 1.252(6) .
O125 C123 1.255(6) .
O191 C19 1.224(6) .
O191 K125 2.725(4) 2_556
C1 C2 1.392(7) .
C1 C101 1.430(8) .
C2 C3 1.414(7) .
C2 C21 1.498(8) .
C3 C4 1.382(7) .
C3 C31 1.494(7) .
C4 C5 1.498(7) .
C5 C6 1.509(7) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 C7 1.367(7) .
C7 C8 1.409(7) .
C7 C71 1.502(7) .
C8 C9 1.390(7) .
C8 C81 1.443(7) .
C9 C10 1.439(7) .
C10 C11 1.362(7) .
C10 C82 1.548(7) .
C11 C12 1.484(7) .
C12 C13 1.366(7) .
C12 C121 1.486(7) .
C13 C14 1.469(7) .
C13 C131 1.493(7) .
C14 C15 1.439(8) .
C15 C16 1.345(7) .
C15 H15 0.9400 .
C16 C17 1.463(7) .
C17 C18 1.352(7) .
C17 C171 1.491(8) .
C18 C181 1.464(8) .
C18 C19 1.478(8) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 H21C 0.9700 .
C31 C32 1.502(8) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C71 H71C 0.9700 .
C81 C82 1.537(7) .
C82 C83 1.491(8) .
C82 H82 0.9900 .
C85 H85A 0.9700 .
C85 H85B 0.9700 .
C85 H85C 0.9700 .
C101 H101 0.9400 .
C121 C122 1.503(8) .
C121 H12A 0.9800 .
C121 H12B 0.9800 .
C122 C123 1.520(8) .
C122 H12C 0.9800 .
C122 H12D 0.9800 .
C131 H13A 0.9700 .
C131 H13B 0.9700 .
C131 H13C 0.9700 .
C171 H17A 0.9700 .
C171 H17B 0.9700 .
C171 H17C 0.9700 .
C181 C182 1.276(9) .
C181 H18A 0.9400 .
C182 H18B 0.9400 .
C182 H18C 0.9400 .
O1 C22 1.32(5) .
O1 K125 2.949(12) 2_446
C22 K125 3.51(4) 2_446
O3 K125 2.539(12) 2_446
O2 C23 1.531(16) .
O7 K125 3.347(16) 2_446
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
N21 H21N O125 0.878(19) 2.06(3) 2.818(6) 144(3) .
N22 H22N O125 0.89(2) 1.90(3) 2.753(5) 158(5) .
N24 H24N N23 0.88(2) 2.16(4) 2.750(6) 124(4) .
N24 H24N O84B 0.88(2) 2.49(4) 3.224(6) 142(4) .
O33 H33O O82 0.84(2) 2.05(4) 2.839(6) 156(9) 2
