#------------------------------------------------------------------------------
#$Date: 2019-11-26 08:01:58 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243007 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/31/4133171.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_4133171
loop_
_publ_author_name
'Rajabimoghadam, Khashayar'
'Darwish, Yousef'
'Bashir, Umyeena'
'Pitman, Dylan'
'Eichelberger, Sidney'
'Siegler, Maxime A.'
'Swart, Marcel'
'Garcia-Bosch, Isaac'
_publ_section_title
;
 Catalytic Aerobic Oxidation of Alcohols by Copper Complexes Bearing
 Redox-Active Ligands with Tunable H-Bonding Groups.
;
_journal_issue                   48
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16625
_journal_page_last               16634
_journal_paper_doi               10.1021/jacs.8b08748
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C60 H76 Cu K2 N12 O8.43'
_chemical_formula_sum            'C60 H76 Cu K2 N12 O8.43'
_chemical_formula_weight         1241.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.912(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8014(3)
_cell_length_b                   22.6917(5)
_cell_length_c                   24.9802(6)
_cell_measurement_reflns_used    22512
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      2.48
_cell_volume                     6108.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            82849
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.092
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.287
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       rod
_exptl_crystal_F_000             2618
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         14022
_refine_ls_number_restraints     954
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0407P)²+3.9746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0966
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11365
_reflns_number_total             14022
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b08748_si_002.cif
_cod_data_source_block           Ph_4,5_Me2_Ph_CuII_DMA
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4133171
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.778
_oxdiff_exptl_absorpt_empirical_full_max 1.443
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.04262(2) 0.22643(2) 0.37475(2) 0.01610(6) Uani 1 1 d . . . . .
C1A C -0.0804(2) 0.07105(8) 0.24664(8) 0.0306(4) Uani 1 1 d . . . . .
H1A H -0.0153 0.0651 0.2737 0.037 Uiso 1 1 calc R U . . .
C2A C -0.1053(2) 0.02783(9) 0.20821(9) 0.0380(5) Uani 1 1 d . . . . .
H2A H -0.0571 -0.0072 0.2090 0.046 Uiso 1 1 calc R U . . .
C3A C -0.2000(2) 0.03565(10) 0.16870(9) 0.0391(5) Uani 1 1 d . . . . .
H3A H -0.2191 0.0057 0.1429 0.047 Uiso 1 1 calc R U . . .
C4A C -0.2661(2) 0.08737(10) 0.16741(9) 0.0392(5) Uani 1 1 d . . . . .
H4A H -0.3304 0.0931 0.1401 0.047 Uiso 1 1 calc R U . . .
C5A C -0.2410(2) 0.13171(9) 0.20531(8) 0.0310(4) Uani 1 1 d . . . . .
H5A H -0.2863 0.1676 0.2031 0.037 Uiso 1 1 calc R U . . .
C6A C -0.14914(17) 0.12299(8) 0.24630(7) 0.0212(4) Uani 1 1 d . . . . .
C7A C -0.18259(16) 0.21347(7) 0.30206(7) 0.0175(3) Uani 1 1 d . . . . .
C8A C -0.18641(16) 0.28503(7) 0.37444(6) 0.0163(3) Uani 1 1 d . . . . .
C9A C -0.30998(16) 0.30281(8) 0.36614(7) 0.0199(3) Uani 1 1 d . . . . .
H9A H -0.3633 0.2814 0.3413 0.024 Uiso 1 1 calc R U . . .
C10A C -0.35803(17) 0.35059(8) 0.39274(7) 0.0213(4) Uani 1 1 d . . . . .
C11A C -0.49114(18) 0.36855(9) 0.38084(8) 0.0302(4) Uani 1 1 d . . . . .
H11A H -0.4942 0.4073 0.3635 0.045 Uiso 1 1 calc R U . . .
H11B H -0.5329 0.3706 0.4144 0.045 Uiso 1 1 calc R U . . .
H11C H -0.5330 0.3395 0.3569 0.045 Uiso 1 1 calc R U . . .
C12A C -0.32947(19) 0.43320(9) 0.46058(8) 0.0277(4) Uani 1 1 d . . . . .
H12A H -0.3912 0.4191 0.4846 0.042 Uiso 1 1 calc R U . . .
H12B H -0.3681 0.4618 0.4353 0.042 Uiso 1 1 calc R U . . .
H12C H -0.2608 0.4520 0.4818 0.042 Uiso 1 1 calc R U . . .
C13A C -0.28063(17) 0.38179(8) 0.42991(7) 0.0205(4) Uani 1 1 d . . . . .
C14A C -0.15808(17) 0.36384(7) 0.43939(7) 0.0200(4) Uani 1 1 d . . . . .
H14A H -0.1059 0.3850 0.4648 0.024 Uiso 1 1 calc R U . . .
C15A C -0.10859(16) 0.31582(7) 0.41295(6) 0.0165(3) Uani 1 1 d . . . . .
C16A C 0.09059(16) 0.30955(7) 0.46386(7) 0.0188(3) Uani 1 1 d . . . . .
C17A C 0.31597(17) 0.29873(8) 0.49559(7) 0.0208(4) Uani 1 1 d . . . . .
C18A C 0.31819(18) 0.33305(9) 0.54207(7) 0.0264(4) Uani 1 1 d . . . . .
H18A H 0.2445 0.3514 0.5525 0.032 Uiso 1 1 calc R U . . .
C19A C 0.42944(19) 0.34023(9) 0.57304(8) 0.0308(4) Uani 1 1 d . . . . .
H19A H 0.4308 0.3637 0.6046 0.037 Uiso 1 1 calc R U . . .
C20A C 0.53751(19) 0.31400(9) 0.55886(8) 0.0317(5) Uani 1 1 d . . . . .
H20A H 0.6126 0.3194 0.5804 0.038 Uiso 1 1 calc R U . . .
C21A C 0.53556(19) 0.27978(10) 0.51294(9) 0.0328(5) Uani 1 1 d . . . . .
H21A H 0.6097 0.2616 0.5028 0.039 Uiso 1 1 calc R U . . .
C22A C 0.42566(18) 0.27189(9) 0.48163(8) 0.0268(4) Uani 1 1 d . . . . .
H22A H 0.4250 0.2480 0.4504 0.032 Uiso 1 1 calc R U . . .
N1A N -0.11880(14) 0.16327(6) 0.28755(6) 0.0205(3) Uani 1 1 d D . . . .
H1A1 H -0.0597(18) 0.1536(9) 0.3101(8) 0.025 Uiso 1 1 d D U . . .
N2A N -0.13205(13) 0.23661(6) 0.34917(5) 0.0168(3) Uani 1 1 d . . . . .
N3A N 0.01596(13) 0.29604(6) 0.41932(5) 0.0174(3) Uani 1 1 d . . . . .
N4A N 0.21073(14) 0.28950(7) 0.46037(6) 0.0214(3) Uani 1 1 d D . . . .
H4A1 H 0.226(2) 0.2708(9) 0.4327(8) 0.026 Uiso 1 1 d D U . . .
O1A O -0.27177(12) 0.23233(5) 0.27374(5) 0.0218(3) Uani 1 1 d . . . . .
O2A O 0.06030(12) 0.33588(6) 0.50441(5) 0.0252(3) Uani 1 1 d . . . . .
C1B C 0.08052(19) 0.42115(8) 0.31088(7) 0.0270(4) Uani 1 1 d . . . . .
H1B H 0.0125 0.4068 0.3293 0.032 Uiso 1 1 calc R U . . .
C2B C 0.0774(2) 0.47788(9) 0.29061(8) 0.0334(5) Uani 1 1 d . . . . .
H2B H 0.0077 0.5024 0.2955 0.040 Uiso 1 1 calc R U . . .
C3B C 0.1752(2) 0.49914(9) 0.26323(8) 0.0358(5) Uani 1 1 d . . . . .
H3B H 0.1743 0.5384 0.2501 0.043 Uiso 1 1 calc R U . . .
C4B C 0.2738(2) 0.46234(9) 0.25537(8) 0.0329(5) Uani 1 1 d . . . . .
H4B H 0.3396 0.4764 0.2354 0.039 Uiso 1 1 calc R U . . .
C5B C 0.27986(18) 0.40522(8) 0.27576(7) 0.0256(4) Uani 1 1 d . . . . .
H5B H 0.3491 0.3807 0.2701 0.031 Uiso 1 1 calc R U . . .
C6B C 0.18304(17) 0.38452(7) 0.30457(7) 0.0209(4) Uani 1 1 d . . . . .
C7B C 0.24904(16) 0.27878(7) 0.32104(6) 0.0176(3) Uani 1 1 d . . . . .
C8B C 0.27147(16) 0.17734(7) 0.35236(6) 0.0174(3) Uani 1 1 d . . . . .
C9B C 0.39380(16) 0.16745(8) 0.33941(7) 0.0195(3) Uani 1 1 d . . . . .
H9B H 0.4417 0.1999 0.3285 0.023 Uiso 1 1 calc R U . . .
C10B C 0.44765(16) 0.11177(8) 0.34201(7) 0.0212(4) Uani 1 1 d . . . . .
C11B C 0.57717(17) 0.10285(9) 0.32479(8) 0.0283(4) Uani 1 1 d . . . . .
H11D H 0.6130 0.1411 0.3161 0.043 Uiso 1 1 calc R U . . .
H11E H 0.5745 0.0774 0.2931 0.043 Uiso 1 1 calc R U . . .
H11F H 0.6284 0.0843 0.3540 0.043 Uiso 1 1 calc R U . . .
C12B C 0.43532(18) 0.00379(8) 0.36589(8) 0.0267(4) Uani 1 1 d . . . . .
H12D H 0.3727 -0.0242 0.3767 0.040 Uiso 1 1 calc R U . . .
H12E H 0.5045 0.0051 0.3934 0.040 Uiso 1 1 calc R U . . .
H12F H 0.4660 -0.0088 0.3317 0.040 Uiso 1 1 calc R U . . .
C13B C 0.37812(17) 0.06423(8) 0.35958(7) 0.0212(4) Uani 1 1 d . . . . .
C14B C 0.25639(17) 0.07356(8) 0.37238(7) 0.0202(4) Uani 1 1 d . . . . .
H14B H 0.2094 0.0410 0.3837 0.024 Uiso 1 1 calc R U . . .
C15B C 0.20084(16) 0.12919(7) 0.36921(6) 0.0177(3) Uani 1 1 d . . . . .
C16B C 0.01189(16) 0.10555(7) 0.41242(7) 0.0192(3) Uani 1 1 d . . . . .
C17B C -0.20117(17) 0.10368(8) 0.44813(7) 0.0209(4) Uani 1 1 d . . . . .
C18B C -0.19293(18) 0.05149(8) 0.47763(7) 0.0247(4) Uani 1 1 d . . . . .
H18B H -0.1198 0.0282 0.4783 0.030 Uiso 1 1 calc R U . . .
C19B C -0.29255(19) 0.03394(9) 0.50605(8) 0.0302(4) Uani 1 1 d . . . . .
H19B H -0.2866 -0.0015 0.5262 0.036 Uiso 1 1 calc R U . . .
C20B C -0.4003(2) 0.06692(9) 0.50564(8) 0.0337(5) Uani 1 1 d . . . . .
H20B H -0.4683 0.0539 0.5248 0.040 Uiso 1 1 calc R U . . .
C21B C -0.4078(2) 0.11924(9) 0.47695(8) 0.0332(5) Uani 1 1 d . . . . .
H21B H -0.4811 0.1424 0.4765 0.040 Uiso 1 1 calc R U . . .
C22B C -0.30891(18) 0.13776(8) 0.44898(8) 0.0264(4) Uani 1 1 d . . . . .
H22B H -0.3141 0.1741 0.4301 0.032 Uiso 1 1 calc R U . . .
N1B N 0.18127(15) 0.32938(6) 0.32996(6) 0.0221(3) Uani 1 1 d D . . . .
H1B1 H 0.1280(19) 0.3259(9) 0.3521(8) 0.026 Uiso 1 1 d D U . . .
N2B N 0.21158(13) 0.23307(6) 0.35190(5) 0.0166(3) Uani 1 1 d . . . . .
N3B N 0.07693(13) 0.14202(6) 0.38057(6) 0.0175(3) Uani 1 1 d . . . . .
N4B N -0.10937(14) 0.12492(7) 0.41598(6) 0.0216(3) Uani 1 1 d D . . . .
H4B1 H -0.129(2) 0.1550(8) 0.3992(8) 0.026 Uiso 1 1 d D U . . .
O1B O 0.32959(11) 0.27823(5) 0.28854(5) 0.0205(3) Uani 1 1 d . . . . .
O2B O 0.05038(12) 0.06126(6) 0.43655(5) 0.0271(3) Uani 1 1 d . . . . .
K1 K 0.41481(5) 0.18864(2) 0.07930(2) 0.04694(14) Uani 1 1 d D . . . .
K2 K 0.50559(4) 0.26096(2) 0.22218(2) 0.02503(9) Uani 1 1 d D . . . .
C1S C 0.4710(10) 0.0138(5) 0.0716(5) 0.048(2) Uani 0.619(5) 1 d D U P A 1
H1S1 H 0.4796 0.0426 0.0428 0.072 Uiso 0.619(5) 1 calc R U P A 1
H1S2 H 0.5129 -0.0229 0.0627 0.072 Uiso 0.619(5) 1 calc R U P A 1
H1S3 H 0.5087 0.0295 0.1054 0.072 Uiso 0.619(5) 1 calc R U P A 1
C2S C 0.2921(12) -0.0563(5) 0.0600(7) 0.051(3) Uani 0.619(5) 1 d D U P A 1
H2S1 H 0.2354 -0.0713 0.0858 0.076 Uiso 0.619(5) 1 calc R U P A 1
H2S2 H 0.3623 -0.0834 0.0581 0.076 Uiso 0.619(5) 1 calc R U P A 1
H2S3 H 0.2480 -0.0531 0.0245 0.076 Uiso 0.619(5) 1 calc R U P A 1
N1S N 0.3377(4) 0.00181(15) 0.07726(14) 0.0365(9) Uani 0.619(5) 1 d D U P A 1
C3S C 0.2714(4) 0.04224(16) 0.10013(14) 0.0354(10) Uani 0.619(5) 1 d D U P A 1
C4S C 0.1430(11) 0.0307(6) 0.1101(7) 0.044(2) Uani 0.619(5) 1 d D U P A 1
H4S1 H 0.0921 0.0319 0.0761 0.066 Uiso 0.619(5) 1 calc R U P A 1
H4S2 H 0.1138 0.0607 0.1344 0.066 Uiso 0.619(5) 1 calc R U P A 1
H4S3 H 0.1363 -0.0083 0.1264 0.066 Uiso 0.619(5) 1 calc R U P A 1
O1S O 0.3164(4) 0.09193(13) 0.11226(16) 0.0397(8) Uani 0.619(5) 1 d D U P A 1
C1' C 0.2594(19) -0.0545(7) 0.0585(10) 0.038(3) Uani 0.381(5) 1 d D U P A 2
H1'1 H 0.3229 -0.0574 0.0324 0.057 Uiso 0.381(5) 1 calc R U P A 2
H1'2 H 0.1770 -0.0593 0.0401 0.057 Uiso 0.381(5) 1 calc R U P A 2
H1'3 H 0.2729 -0.0855 0.0856 0.057 Uiso 0.381(5) 1 calc R U P A 2
C2' C 0.1486(17) 0.0207(10) 0.1045(11) 0.034(3) Uani 0.381(5) 1 d D U P A 2
H2'1 H 0.1487 0.0632 0.1112 0.051 Uiso 0.381(5) 1 calc R U P A 2
H2'2 H 0.1358 -0.0004 0.1379 0.051 Uiso 0.381(5) 1 calc R U P A 2
H2'3 H 0.0815 0.0109 0.0775 0.051 Uiso 0.381(5) 1 calc R U P A 2
N1' N 0.2675(6) 0.0033(2) 0.0848(2) 0.0293(13) Uani 0.381(5) 1 d D U P A 2
C3' C 0.3710(6) 0.0371(3) 0.0885(2) 0.0307(14) Uani 0.381(5) 1 d D U P A 2
C4' C 0.4887(16) 0.0148(10) 0.0712(9) 0.056(5) Uani 0.381(5) 1 d D U P A 2
H4'1 H 0.4741 -0.0061 0.0370 0.084 Uiso 0.381(5) 1 calc R U P A 2
H4'2 H 0.5256 -0.0123 0.0984 0.084 Uiso 0.381(5) 1 calc R U P A 2
H4'3 H 0.5454 0.0478 0.0666 0.084 Uiso 0.381(5) 1 calc R U P A 2
O1' O 0.3698(6) 0.0848(2) 0.1095(3) 0.0397(8) Uani 0.381(5) 1 d D U P A 2
C5S C 0.0209(14) 0.2690(8) 0.2196(7) 0.054(4) Uani 0.565(6) 1 d D U P A 1
H5S1 H -0.0415 0.2429 0.2020 0.080 Uiso 0.565(6) 1 calc R U P A 1
H5S2 H -0.0157 0.3080 0.2248 0.080 Uiso 0.565(6) 1 calc R U P A 1
H5S3 H 0.0495 0.2525 0.2546 0.080 Uiso 0.565(6) 1 calc R U P A 1
C6S C 0.1494(9) 0.3303(4) 0.1588(4) 0.0461(18) Uani 0.565(6) 1 d D U P A 1
H6S1 H 0.2358 0.3424 0.1668 0.069 Uiso 0.565(6) 1 calc R U P A 1
H6S2 H 0.0939 0.3606 0.1716 0.069 Uiso 0.565(6) 1 calc R U P A 1
H6S3 H 0.1335 0.3254 0.1200 0.069 Uiso 0.565(6) 1 calc R U P A 1
N2S N 0.1272(4) 0.2747(2) 0.18572(19) 0.0347(11) Uani 0.565(6) 1 d D U P A 1
C7S C 0.2057(4) 0.23020(18) 0.18121(14) 0.0312(11) Uani 0.565(6) 1 d D U P A 1
C8S C 0.1813(12) 0.1732(5) 0.2073(6) 0.045(2) Uani 0.565(6) 1 d D U P A 1
H8S1 H 0.2232 0.1415 0.1889 0.068 Uiso 0.565(6) 1 calc R U P A 1
H8S2 H 0.0918 0.1657 0.2052 0.068 Uiso 0.565(6) 1 calc R U P A 1
H8S3 H 0.2128 0.1747 0.2450 0.068 Uiso 0.565(6) 1 calc R U P A 1
O2S O 0.2957(4) 0.2353(3) 0.1539(2) 0.0453(15) Uani 0.565(6) 1 d D U P A 1
C5' C 0.1556(15) 0.1850(6) 0.2051(7) 0.037(2) Uani 0.435(6) 1 d D U P A 2
H5'1 H 0.2241 0.1705 0.1849 0.055 Uiso 0.435(6) 1 calc R U P A 2
H5'2 H 0.0821 0.1604 0.1972 0.055 Uiso 0.435(6) 1 calc R U P A 2
H5'3 H 0.1797 0.1833 0.2437 0.055 Uiso 0.435(6) 1 calc R U P A 2
C6' C 0.0226(16) 0.2741(9) 0.2147(7) 0.035(3) Uani 0.435(6) 1 d D U P A 2
H6'1 H 0.0197 0.3163 0.2061 0.052 Uiso 0.435(6) 1 calc R U P A 2
H6'2 H 0.0333 0.2690 0.2537 0.052 Uiso 0.435(6) 1 calc R U P A 2
H6'3 H -0.0551 0.2554 0.2011 0.052 Uiso 0.435(6) 1 calc R U P A 2
N2' N 0.1269(6) 0.2467(3) 0.1895(2) 0.0359(15) Uani 0.435(6) 1 d D U P A 2
C7' C 0.2010(4) 0.2764(2) 0.15903(18) 0.0308(14) Uani 0.435(6) 1 d D U P A 2
C8' C 0.1699(11) 0.3376(4) 0.1435(4) 0.039(2) Uani 0.435(6) 1 d D U P A 2
H8'1 H 0.2290 0.3519 0.1184 0.059 Uiso 0.435(6) 1 calc R U P A 2
H8'2 H 0.1743 0.3626 0.1755 0.059 Uiso 0.435(6) 1 calc R U P A 2
H8'3 H 0.0857 0.3389 0.1262 0.059 Uiso 0.435(6) 1 calc R U P A 2
O2' O 0.3005(5) 0.2532(3) 0.1450(3) 0.0404(18) Uani 0.435(6) 1 d D U P A 2
C9S C 0.7220(14) 0.3572(7) 0.0257(6) 0.0436(14) Uani 0.540(6) 1 d D U P A 1
H9S1 H 0.8068 0.3510 0.0413 0.065 Uiso 0.540(6) 1 calc R U P A 1
H9S2 H 0.7018 0.3993 0.0270 0.065 Uiso 0.540(6) 1 calc R U P A 1
H9S3 H 0.7159 0.3437 -0.0116 0.065 Uiso 0.540(6) 1 calc R U P A 1
C10S C 0.5082(11) 0.3254(7) 0.0334(6) 0.030(2) Uani 0.540(6) 1 d D U P A 1
H10A H 0.4979 0.2962 0.0045 0.045 Uiso 0.540(6) 1 calc R U P A 1
H10B H 0.4894 0.3647 0.0189 0.045 Uiso 0.540(6) 1 calc R U P A 1
H10C H 0.4515 0.3162 0.0612 0.045 Uiso 0.540(6) 1 calc R U P A 1
N3S N 0.6351(4) 0.32397(16) 0.05639(16) 0.0322(10) Uani 0.540(6) 1 d D U P A 1
C11S C 0.6617(4) 0.29217(19) 0.10041(16) 0.0321(11) Uani 0.540(6) 1 d D U P A 1
C12S C 0.7931(6) 0.2948(4) 0.1253(3) 0.0488(16) Uani 0.540(6) 1 d D U P A 1
H12G H 0.7969 0.2757 0.1605 0.073 Uiso 0.540(6) 1 calc R U P A 1
H12H H 0.8190 0.3360 0.1293 0.073 Uiso 0.540(6) 1 calc R U P A 1
H12I H 0.8486 0.2743 0.1020 0.073 Uiso 0.540(6) 1 calc R U P A 1
O3S O 0.5927(7) 0.2606(3) 0.12082(19) 0.0368(18) Uani 0.540(6) 1 d D U P A 1
C9' C 0.7444(17) 0.3610(9) 0.0244(7) 0.0436(14) Uani 0.460(6) 1 d D U P A 2
H9'1 H 0.7889 0.3355 0.0005 0.065 Uiso 0.460(6) 1 calc R U P A 2
H9'2 H 0.7976 0.3942 0.0361 0.065 Uiso 0.460(6) 1 calc R U P A 2
H9'3 H 0.6687 0.3759 0.0052 0.065 Uiso 0.460(6) 1 calc R U P A 2
C10' C 0.8169(7) 0.3129(4) 0.1081(3) 0.0418(17) Uani 0.460(6) 1 d D U P A 2
H10D H 0.7874 0.2917 0.1389 0.063 Uiso 0.460(6) 1 calc R U P A 2
H10E H 0.8587 0.3493 0.1205 0.063 Uiso 0.460(6) 1 calc R U P A 2
H10F H 0.8754 0.2881 0.0900 0.063 Uiso 0.460(6) 1 calc R U P A 2
N3' N 0.7121(4) 0.32742(17) 0.07077(16) 0.0310(12) Uani 0.460(6) 1 d D U P A 2
C11' C 0.5998(5) 0.3050(2) 0.0784(2) 0.0276(12) Uani 0.460(6) 1 d D U P A 2
C12' C 0.4910(14) 0.3201(10) 0.0394(7) 0.041(4) Uani 0.460(6) 1 d D U P A 2
H12J H 0.5001 0.2998 0.0052 0.062 Uiso 0.460(6) 1 calc R U P A 2
H12K H 0.4886 0.3628 0.0334 0.062 Uiso 0.460(6) 1 calc R U P A 2
H12L H 0.4137 0.3075 0.0543 0.062 Uiso 0.460(6) 1 calc R U P A 2
O3' O 0.5734(7) 0.2728(4) 0.1173(2) 0.0287(16) Uani 0.460(6) 1 d D U P A 2
C13S C 0.5120(8) 0.4411(5) 0.1378(4) 0.053(2) Uani 0.691(5) 1 d D U P A 1
H13A H 0.4563 0.4092 0.1472 0.079 Uiso 0.691(5) 1 calc R U P A 1
H13B H 0.5288 0.4377 0.0998 0.079 Uiso 0.691(5) 1 calc R U P A 1
H13C H 0.4728 0.4792 0.1440 0.079 Uiso 0.691(5) 1 calc R U P A 1
C14S C 0.7121(5) 0.4785(3) 0.1491(3) 0.0612(14) Uani 0.691(5) 1 d D U P A 1
H14C H 0.7855 0.4816 0.1743 0.092 Uiso 0.691(5) 1 calc R U P A 1
H14D H 0.6727 0.5173 0.1449 0.092 Uiso 0.691(5) 1 calc R U P A 1
H14E H 0.7372 0.4648 0.1143 0.092 Uiso 0.691(5) 1 calc R U P A 1
N4S N 0.6248(3) 0.43692(13) 0.16978(12) 0.0373(8) Uani 0.691(5) 1 d D U P A 1
C15S C 0.6407(4) 0.40294(15) 0.21245(14) 0.0355(9) Uani 0.691(5) 1 d D U P A 1
C16S C 0.7572(9) 0.3963(5) 0.2446(4) 0.0536(17) Uani 0.691(5) 1 d D U P A 1
H16A H 0.7637 0.4270 0.2722 0.080 Uiso 0.691(5) 1 calc R U P A 1
H16B H 0.8265 0.4001 0.2214 0.080 Uiso 0.691(5) 1 calc R U P A 1
H16C H 0.7600 0.3574 0.2617 0.080 Uiso 0.691(5) 1 calc R U P A 1
O4S O 0.5536(3) 0.37278(13) 0.22739(15) 0.0414(8) Uani 0.691(5) 1 d D U P A 1
C13' C 0.7490(12) 0.4713(6) 0.1681(7) 0.0612(14) Uani 0.309(5) 1 d D U P A 2
H13D H 0.8015 0.4545 0.1415 0.092 Uiso 0.309(5) 1 calc R U P A 2
H13E H 0.8010 0.4926 0.1954 0.092 Uiso 0.309(5) 1 calc R U P A 2
H13F H 0.6890 0.4985 0.1503 0.092 Uiso 0.309(5) 1 calc R U P A 2
C14' C 0.770(2) 0.4094(11) 0.2360(9) 0.068(5) Uani 0.309(5) 1 d D U P A 2
H14F H 0.8072 0.4452 0.2523 0.102 Uiso 0.309(5) 1 calc R U P A 2
H14G H 0.8359 0.3848 0.2225 0.102 Uiso 0.309(5) 1 calc R U P A 2
H14H H 0.7276 0.3874 0.2631 0.102 Uiso 0.309(5) 1 calc R U P A 2
N4' N 0.6842(7) 0.4250(3) 0.1931(4) 0.051(2) Uani 0.309(5) 1 d D U P A 2
C15' C 0.5670(6) 0.4098(3) 0.1814(3) 0.0240(16) Uani 0.309(5) 1 d D U P A 2
C16' C 0.4813(18) 0.4336(11) 0.1389(9) 0.046(4) Uani 0.309(5) 1 d D U P A 2
H16D H 0.4470 0.4012 0.1166 0.070 Uiso 0.309(5) 1 calc R U P A 2
H16E H 0.5258 0.4609 0.1167 0.070 Uiso 0.309(5) 1 calc R U P A 2
H16F H 0.4137 0.4545 0.1550 0.070 Uiso 0.309(5) 1 calc R U P A 2
O4' O 0.5153(8) 0.3723(3) 0.2036(4) 0.055(2) Uani 0.309(5) 1 d D U P A 2
O1W O 0.4681(4) 0.14234(18) 0.19648(19) 0.0615(19) Uani 0.425(6) 1 d . . P A .
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'
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
N3B Cu1 N2B 85.48(6) . .
N3B Cu1 N2A 108.21(6) . .
N2B Cu1 N2A 142.30(6) . .
N3B Cu1 N3A 141.26(6) . .
N2B Cu1 N3A 106.22(6) . .
N2A Cu1 N3A 85.13(6) . .
C2A C1A C6A 121.1(2) . .
C2A C1A H1A 119.4 . .
C6A C1A H1A 119.4 . .
C3A C2A C1A 120.2(2) . .
C3A C2A H2A 119.9 . .
C1A C2A H2A 119.9 . .
C4A C3A C2A 118.95(19) . .
C4A C3A H3A 120.5 . .
C2A C3A H3A 120.5 . .
C3A C4A C5A 121.6(2) . .
C3A C4A H4A 119.2 . .
C5A C4A H4A 119.2 . .
C6A C5A C4A 119.54(19) . .
C6A C5A H5A 120.2 . .
C4A C5A H5A 120.2 . .
C5A C6A C1A 118.56(17) . .
C5A C6A N1A 124.67(17) . .
C1A C6A N1A 116.76(17) . .
O1A C7A N2A 127.66(16) . .
O1A C7A N1A 121.07(15) . .
N2A C7A N1A 111.26(14) . .
C9A C8A N2A 125.44(15) . .
C9A C8A C15A 118.35(15) . .
N2A C8A C15A 116.15(14) . .
C10A C9A C8A 122.58(16) . .
C10A C9A H9A 118.7 . .
C8A C9A H9A 118.7 . .
C9A C10A C13A 119.09(16) . .
C9A C10A C11A 119.98(16) . .
C13A C10A C11A 120.93(16) . .
C10A C11A H11A 109.5 . .
C10A C11A H11B 109.5 . .
H11A C11A H11B 109.5 . .
C10A C11A H11C 109.5 . .
H11A C11A H11C 109.5 . .
H11B C11A H11C 109.5 . .
C13A C12A H12A 109.5 . .
C13A C12A H12B 109.5 . .
H12A C12A H12B 109.5 . .
C13A C12A H12C 109.5 . .
H12A C12A H12C 109.5 . .
H12B C12A H12C 109.5 . .
C14A C13A C10A 118.96(16) . .
C14A C13A C12A 120.09(16) . .
C10A C13A C12A 120.93(16) . .
C13A C14A C15A 122.53(16) . .
C13A C14A H14A 118.7 . .
C15A C14A H14A 118.7 . .
C14A C15A N3A 125.74(15) . .
C14A C15A C8A 118.44(15) . .
N3A C15A C8A 115.76(14) . .
O2A C16A N3A 126.95(16) . .
O2A C16A N4A 120.75(15) . .
N3A C16A N4A 112.30(15) . .
C18A C17A C22A 118.92(16) . .
C18A C17A N4A 124.82(17) . .
C22A C17A N4A 116.25(16) . .
C19A C18A C17A 119.45(18) . .
C19A C18A H18A 120.3 . .
C17A C18A H18A 120.3 . .
C20A C19A C18A 121.36(18) . .
C20A C19A H19A 119.3 . .
C18A C19A H19A 119.3 . .
C19A C20A C21A 119.35(18) . .
C19A C20A H20A 120.3 . .
C21A C20A H20A 120.3 . .
C20A C21A C22A 120.22(19) . .
C20A C21A H21A 119.9 . .
C22A C21A H21A 119.9 . .
C21A C22A C17A 120.69(18) . .
C21A C22A H22A 119.7 . .
C17A C22A H22A 119.7 . .
C7A N1A C6A 129.12(15) . .
C7A N1A H1A1 113.6(14) . .
C6A N1A H1A1 116.5(14) . .
C7A N2A C8A 121.92(14) . .
C7A N2A Cu1 123.57(11) . .
C8A N2A Cu1 111.40(10) . .
C16A N3A C15A 121.62(14) . .
C16A N3A Cu1 122.80(11) . .
C15A N3A Cu1 111.45(10) . .
C16A N4A C17A 129.33(15) . .
C16A N4A H4A1 117.4(15) . .
C17A N4A H4A1 113.1(15) . .
C7A O1A K2 169.47(12) . 1_455
C16A O2A K1 134.06(12) . 4_566
C2B C1B C6B 120.69(19) . .
C2B C1B H1B 119.7 . .
C6B C1B H1B 119.7 . .
C1B C2B C3B 120.3(2) . .
C1B C2B H2B 119.8 . .
C3B C2B H2B 119.8 . .
C4B C3B C2B 118.88(18) . .
C4B C3B H3B 120.6 . .
C2B C3B H3B 120.6 . .
C3B C4B C5B 121.9(2) . .
C3B C4B H4B 119.0 . .
C5B C4B H4B 119.0 . .
C6B C5B C4B 119.04(19) . .
C6B C5B H5B 120.5 . .
C4B C5B H5B 120.5 . .
C5B C6B C1B 119.05(17) . .
C5B C6B N1B 124.66(17) . .
C1B C6B N1B 116.26(17) . .
O1B C7B N2B 127.82(16) . .
O1B C7B N1B 121.26(15) . .
N2B C7B N1B 110.91(15) . .
C9B C8B C15B 118.84(15) . .
C9B C8B N2B 125.28(15) . .
C15B C8B N2B 115.85(15) . .
C10B C9B C8B 122.22(16) . .
C10B C9B H9B 118.9 . .
C8B C9B H9B 118.9 . .
C9B C10B C13B 118.85(16) . .
C9B C10B C11B 120.19(17) . .
C13B C10B C11B 120.94(16) . .
C10B C11B H11D 109.5 . .
C10B C11B H11E 109.5 . .
H11D C11B H11E 109.5 . .
C10B C11B H11F 109.5 . .
H11D C11B H11F 109.5 . .
H11E C11B H11F 109.5 . .
C13B C12B H12D 109.5 . .
C13B C12B H12E 109.5 . .
H12D C12B H12E 109.5 . .
C13B C12B H12F 109.5 . .
H12D C12B H12F 109.5 . .
H12E C12B H12F 109.5 . .
C14B C13B C10B 119.35(16) . .
C14B C13B C12B 120.09(16) . .
C10B C13B C12B 120.54(17) . .
C13B C14B C15B 122.24(16) . .
C13B C14B H14B 118.9 . .
C15B C14B H14B 118.9 . .
C14B C15B C8B 118.48(16) . .
C14B C15B N3B 125.58(16) . .
C8B C15B N3B 115.93(14) . .
O2B C16B N3B 127.38(16) . .
O2B C16B N4B 121.04(16) . .
N3B C16B N4B 111.58(15) . .
C18B C17B C22B 118.99(17) . .
C18B C17B N4B 124.89(17) . .
C22B C17B N4B 116.11(16) . .
C19B C18B C17B 119.37(18) . .
C19B C18B H18B 120.3 . .
C17B C18B H18B 120.3 . .
C20B C19B C18B 121.51(18) . .
C20B C19B H19B 119.2 . .
C18B C19B H19B 119.2 . .
C19B C20B C21B 119.07(19) . .
C19B C20B H20B 120.5 . .
C21B C20B H20B 120.5 . .
C22B C21B C20B 120.19(19) . .
C22B C21B H21B 119.9 . .
C20B C21B H21B 119.9 . .
C21B C22B C17B 120.82(17) . .
C21B C22B H22B 119.6 . .
C17B C22B H22B 119.6 . .
C7B N1B C6B 129.89(16) . .
C7B N1B H1B1 115.1(15) . .
C6B N1B H1B1 114.8(15) . .
C7B N2B C8B 121.80(14) . .
C7B N2B Cu1 122.69(11) . .
C8B N2B Cu1 111.28(11) . .
C16B N3B C15B 121.29(14) . .
C16B N3B Cu1 122.11(11) . .
C15B N3B Cu1 111.30(11) . .
C16B N4B C17B 129.32(15) . .
C16B N4B H4B1 115.9(15) . .
C17B N4B H4B1 114.5(15) . .
C7B O1B K2 171.83(11) . .
O1' K1 O2' 103.3(2) . .
O1' K1 O2A 98.84(16) . 4_665
O2S K1 O2A 167.11(13) . 4_665
O2' K1 O2A 157.64(17) . 4_665
O2S K1 O1S 83.25(16) . .
O2A K1 O1S 109.25(10) 4_665 .
O2S K1 O3S 81.31(17) . .
O2A K1 O3S 87.48(13) 4_665 .
O1S K1 O3S 133.72(16) . .
O1' K1 O3' 133.2(2) . .
O2' K1 O3' 72.1(2) . .
O2A K1 O3' 90.26(15) 4_665 .
O1' K1 O1W 55.60(18) . .
O2S K1 O1W 61.84(17) . .
O2' K1 O1W 70.14(18) . .
O2A K1 O1W 121.54(10) 4_665 .
O1S K1 O1W 58.15(12) . .
O3S K1 O1W 76.14(14) . .
O3' K1 O1W 80.57(16) . .
O1' K1 C12' 176.4(3) . .
O2' K1 C12' 79.5(4) . .
O2A K1 C12' 78.3(4) 4_665 .
O3' K1 C12' 45.0(3) . .
O1W K1 C12' 123.9(3) . .
O1' K1 C11' 150.72(18) . .
O2' K1 C11' 82.35(17) . .
O2A K1 C11' 76.68(9) 4_665 .
O3' K1 C11' 21.30(14) . .
O1W K1 C11' 101.65(12) . .
C12' K1 C11' 26.6(2) . .
O2S K1 C10S 92.4(3) . .
O2A K1 C10S 75.5(2) 4_665 .
O1S K1 C10S 172.7(2) . .
O3S K1 C10S 50.8(2) . .
O1W K1 C10S 124.7(2) . .
O1' K1 C3' 14.28(18) . .
O2' K1 C3' 116.50(19) . .
O2A K1 C3' 85.83(10) 4_665 .
O3' K1 C3' 139.7(2) . .
O1W K1 C3' 67.86(11) . .
C12' K1 C3' 163.8(4) . .
C11' K1 C3' 150.78(13) . .
O4' K2 O1B 90.4(2) . .
O4S K2 O1B 88.48(8) . .
O4' K2 O1A 105.9(2) . 1_655
O4S K2 O1A 92.43(8) . 1_655
O1B K2 O1A 112.88(4) . 1_655
O4S K2 O3S 88.27(15) . .
O1B K2 O3S 152.00(17) . .
O1A K2 O3S 95.03(16) 1_655 .
O4' K2 O3' 73.7(3) . .
O1B K2 O3' 145.7(2) . .
O1A K2 O3' 100.81(19) 1_655 .
O4' K2 O1W 155.9(3) . .
O4S K2 O1W 168.97(13) . .
O1B K2 O1W 100.87(12) . .
O1A K2 O1W 89.33(9) 1_655 .
O3S K2 O1W 80.73(17) . .
O3' K2 O1W 85.40(18) . .
O4S K2 O2S 112.62(15) . .
O1B K2 O2S 79.97(9) . .
O1A K2 O2S 152.63(12) 1_655 .
O3S K2 O2S 75.70(16) . .
O1W K2 O2S 63.97(15) . .
O4' K2 O2' 88.7(3) . .
O1B K2 O2' 82.73(11) . .
O1A K2 O2' 157.99(12) 1_655 .
O3' K2 O2' 67.0(2) . .
O1W K2 O2' 71.94(16) . .
O4S K2 C7S 113.54(11) . .
O1B K2 C7S 60.46(7) . .
O1A K2 C7S 152.09(8) 1_655 .
O3S K2 C7S 95.76(14) . .
O1W K2 C7S 67.21(12) . .
O2S K2 C7S 20.07(11) . .
O4' K2 K1 104.7(2) . .
O4S K2 K1 118.94(8) . .
O1B K2 K1 118.69(3) . .
O1A K2 K1 118.65(3) 1_655 .
O3S K2 K1 41.96(11) . .
O3' K2 K1 42.39(11) . .
O1W K2 K1 51.28(9) . .
O2S K2 K1 39.73(9) . .
O2' K2 K1 40.08(10) . .
C7S K2 K1 58.37(6) . .
N1S C1S H1S1 109.5 . .
N1S C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
N1S C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
N1S C2S H2S1 109.5 . .
N1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
N1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
C3S N1S C2S 125.0(7) . .
C3S N1S C1S 118.4(6) . .
C2S N1S C1S 116.6(8) . .
O1S C3S N1S 121.0(4) . .
O1S C3S C4S 118.7(6) . .
N1S C3S C4S 120.2(6) . .
C3S C4S H4S1 109.5 . .
C3S C4S H4S2 109.5 . .
H4S1 C4S H4S2 109.5 . .
C3S C4S H4S3 109.5 . .
H4S1 C4S H4S3 109.5 . .
H4S2 C4S H4S3 109.5 . .
C3S O1S K1 147.3(3) . .
N1' C1' H1'1 109.5 . .
N1' C1' H1'2 109.5 . .
H1'1 C1' H1'2 109.5 . .
N1' C1' H1'3 109.5 . .
H1'1 C1' H1'3 109.5 . .
H1'2 C1' H1'3 109.5 . .
N1' C2' H2'1 109.5 . .
N1' C2' H2'2 109.5 . .
H2'1 C2' H2'2 109.5 . .
N1' C2' H2'3 109.5 . .
H2'1 C2' H2'3 109.5 . .
H2'2 C2' H2'3 109.5 . .
C3' N1' C2' 124.4(10) . .
C3' N1' C1' 124.1(10) . .
C2' N1' C1' 111.4(12) . .
O1' C3' N1' 120.5(6) . .
O1' C3' C4' 118.4(10) . .
N1' C3' C4' 121.0(10) . .
O1' C3' K1 31.3(4) . .
N1' C3' K1 132.1(4) . .
C4' C3' K1 101.4(9) . .
C3' C4' H4'1 109.5 . .
C3' C4' H4'2 109.5 . .
H4'1 C4' H4'2 109.5 . .
C3' C4' H4'3 109.5 . .
H4'1 C4' H4'3 109.5 . .
H4'2 C4' H4'3 109.5 . .
C3' O1' K1 134.5(5) . .
N2S C5S H5S1 109.5 . .
N2S C5S H5S2 109.5 . .
H5S1 C5S H5S2 109.5 . .
N2S C5S H5S3 109.5 . .
H5S1 C5S H5S3 109.5 . .
H5S2 C5S H5S3 109.5 . .
N2S C6S H6S1 109.5 . .
N2S C6S H6S2 109.5 . .
H6S1 C6S H6S2 109.5 . .
N2S C6S H6S3 109.5 . .
H6S1 C6S H6S3 109.5 . .
H6S2 C6S H6S3 109.5 . .
C7S N2S C6S 119.6(5) . .
C7S N2S C5S 120.5(8) . .
C6S N2S C5S 119.9(9) . .
O2S C7S N2S 120.5(4) . .
O2S C7S C8S 119.9(6) . .
N2S C7S C8S 119.5(6) . .
O2S C7S K2 51.4(3) . .
N2S C7S K2 114.7(3) . .
C8S C7S K2 104.0(6) . .
C7S C8S H8S1 109.5 . .
C7S C8S H8S2 109.5 . .
H8S1 C8S H8S2 109.5 . .
C7S C8S H8S3 109.5 . .
H8S1 C8S H8S3 109.5 . .
H8S2 C8S H8S3 109.5 . .
C7S O2S K1 144.9(4) . .
C7S O2S K2 108.5(3) . .
K1 O2S K2 95.92(14) . .
N2' C5' H5'1 109.5 . .
N2' C5' H5'2 109.5 . .
H5'1 C5' H5'2 109.5 . .
N2' C5' H5'3 109.5 . .
H5'1 C5' H5'3 109.5 . .
H5'2 C5' H5'3 109.5 . .
N2' C6' H6'1 109.5 . .
N2' C6' H6'2 109.5 . .
H6'1 C6' H6'2 109.5 . .
N2' C6' H6'3 109.5 . .
H6'1 C6' H6'3 109.5 . .
H6'2 C6' H6'3 109.5 . .
C7' N2' C6' 122.9(9) . .
C7' N2' C5' 120.5(9) . .
C6' N2' C5' 116.2(11) . .
O2' C7' N2' 120.3(6) . .
O2' C7' C8' 120.1(6) . .
N2' C7' C8' 119.6(6) . .
C7' C8' H8'1 109.5 . .
C7' C8' H8'2 109.5 . .
H8'1 C8' H8'2 109.5 . .
C7' C8' H8'3 109.5 . .
H8'1 C8' H8'3 109.5 . .
H8'2 C8' H8'3 109.5 . .
C7' O2' K1 149.8(4) . .
C7' O2' K2 115.1(4) . .
K1 O2' K2 94.71(17) . .
N3S C9S H9S1 109.5 . .
N3S C9S H9S2 109.5 . .
H9S1 C9S H9S2 109.5 . .
N3S C9S H9S3 109.5 . .
H9S1 C9S H9S3 109.5 . .
H9S2 C9S H9S3 109.5 . .
N3S C10S K1 97.9(7) . .
N3S C10S H10A 109.5 . .
K1 C10S H10A 67.6 . .
N3S C10S H10B 109.5 . .
K1 C10S H10B 151.3 . .
H10A C10S H10B 109.5 . .
N3S C10S H10C 109.5 . .
K1 C10S H10C 50.7 . .
H10A C10S H10C 109.5 . .
H10B C10S H10C 109.5 . .
C11S N3S C10S 119.0(8) . .
C11S N3S C9S 127.1(8) . .
C10S N3S C9S 113.9(10) . .
O3S C11S N3S 125.6(6) . .
O3S C11S C12S 116.8(6) . .
N3S C11S C12S 117.6(5) . .
C11S C12S H12G 109.5 . .
C11S C12S H12H 109.5 . .
H12G C12S H12H 109.5 . .
C11S C12S H12I 109.5 . .
H12G C12S H12I 109.5 . .
H12H C12S H12I 109.5 . .
C11S O3S K1 131.6(4) . .
C11S O3S K2 131.4(4) . .
K1 O3S K2 94.42(15) . .
N3' C9' H9'1 109.5 . .
N3' C9' H9'2 109.5 . .
H9'1 C9' H9'2 109.5 . .
N3' C9' H9'3 109.5 . .
H9'1 C9' H9'3 109.5 . .
H9'2 C9' H9'3 109.5 . .
N3' C10' H10D 109.5 . .
N3' C10' H10E 109.5 . .
H10D C10' H10E 109.5 . .
N3' C10' H10F 109.5 . .
H10D C10' H10F 109.5 . .
H10E C10' H10F 109.5 . .
C11' N3' C9' 125.6(9) . .
C11' N3' C10' 119.7(5) . .
C9' N3' C10' 114.3(9) . .
O3' C11' N3' 125.6(6) . .
O3' C11' C12' 114.8(9) . .
N3' C11' C12' 119.6(9) . .
O3' C11' K1 50.7(3) . .
N3' C11' K1 148.8(3) . .
C12' C11' K1 75.1(8) . .
C11' C12' K1 78.3(8) . .
C11' C12' H12J 109.5 . .
K1 C12' H12J 83.1 . .
C11' C12' H12K 109.5 . .
K1 C12' H12K 160.8 . .
H12J C12' H12K 109.5 . .
C11' C12' H12L 109.5 . .
K1 C12' H12L 51.6 . .
H12J C12' H12L 109.5 . .
H12K C12' H12L 109.5 . .
C11' O3' K1 108.0(4) . .
C11' O3' K2 150.3(5) . .
K1 O3' K2 93.54(15) . .
N4S C13S H13A 109.5 . .
N4S C13S H13B 109.5 . .
H13A C13S H13B 109.5 . .
N4S C13S H13C 109.5 . .
H13A C13S H13C 109.5 . .
H13B C13S H13C 109.5 . .
N4S C14S H14C 109.5 . .
N4S C14S H14D 109.5 . .
H14C C14S H14D 109.5 . .
N4S C14S H14E 109.5 . .
H14C C14S H14E 109.5 . .
H14D C14S H14E 109.5 . .
C15S N4S C13S 123.8(5) . .
C15S N4S C14S 128.0(4) . .
C13S N4S C14S 108.1(5) . .
O4S C15S N4S 120.4(4) . .
O4S C15S C16S 115.0(4) . .
N4S C15S C16S 124.6(5) . .
C15S C16S H16A 109.5 . .
C15S C16S H16B 109.5 . .
H16A C16S H16B 109.5 . .
C15S C16S H16C 109.5 . .
H16A C16S H16C 109.5 . .
H16B C16S H16C 109.5 . .
C15S O4S K2 132.7(3) . .
N4' C13' H13D 109.5 . .
N4' C13' H13E 109.5 . .
H13D C13' H13E 109.5 . .
N4' C13' H13F 109.5 . .
H13D C13' H13F 109.5 . .
H13E C13' H13F 109.5 . .
N4' C14' H14F 109.5 . .
N4' C14' H14G 109.5 . .
H14F C14' H14G 109.5 . .
N4' C14' H14H 109.5 . .
H14F C14' H14H 109.5 . .
H14G C14' H14H 109.5 . .
C15' N4' C14' 132.1(12) . .
C15' N4' C13' 125.7(10) . .
C14' N4' C13' 101.5(11) . .
O4' C15' N4' 124.2(8) . .
O4' C15' C16' 108.1(10) . .
N4' C15' C16' 127.7(10) . .
C15' C16' H16D 109.5 . .
C15' C16' H16E 109.5 . .
H16D C16' H16E 109.5 . .
C15' C16' H16F 109.5 . .
H16D C16' H16F 109.5 . .
H16E C16' H16F 109.5 . .
C15' O4' K2 145.2(6) . .
K2 O1W K1 84.59(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3B 1.9546(14) .
Cu1 N2B 1.9547(14) .
Cu1 N2A 1.9639(14) .
Cu1 N3A 1.9650(14) .
Cu1 H1A1 2.51(2) .
Cu1 H1B1 2.52(2) .
Cu1 H4B1 2.56(2) .
Cu1 H4A1 2.58(2) .
C1A C2A 1.386(3) .
C1A C6A 1.393(3) .
C1A H1A 0.9500 .
C2A C3A 1.384(3) .
C2A H2A 0.9500 .
C3A C4A 1.373(3) .
C3A H3A 0.9500 .
C4A C5A 1.395(3) .
C4A H4A 0.9500 .
C5A C6A 1.390(3) .
C5A H5A 0.9500 .
C6A N1A 1.399(2) .
C7A O1A 1.232(2) .
C7A N2A 1.368(2) .
C7A N1A 1.392(2) .
C8A C9A 1.396(2) .
C8A N2A 1.415(2) .
C8A C15A 1.418(2) .
C9A C10A 1.390(2) .
C9A H9A 0.9500 .
C10A C13A 1.399(2) .
C10A C11A 1.504(3) .
C11A H11A 0.9800 .
C11A H11B 0.9800 .
C11A H11C 0.9800 .
C12A C13A 1.510(2) .
C12A H12A 0.9800 .
C12A H12B 0.9800 .
C12A H12C 0.9800 .
C13A C14A 1.390(2) .
C14A C15A 1.399(2) .
C14A H14A 0.9500 .
C15A N3A 1.417(2) .
C16A O2A 1.239(2) .
C16A N3A 1.364(2) .
C16A N4A 1.384(2) .
C17A C18A 1.397(3) .
C17A C22A 1.397(3) .
C17A N4A 1.405(2) .
C18A C19A 1.394(3) .
C18A H18A 0.9500 .
C19A C20A 1.378(3) .
C19A H19A 0.9500 .
C20A C21A 1.384(3) .
C20A H20A 0.9500 .
C21A C22A 1.388(3) .
C21A H21A 0.9500 .
C22A H22A 0.9500 .
N1A H1A1 0.852(18) .
N4A H4A1 0.839(18) .
O1A K2 2.7281(12) 1_455
O2A K1 2.5847(14) 4_566
C1B C2B 1.383(3) .
C1B C6B 1.402(3) .
C1B H1B 0.9500 .
C2B C3B 1.384(3) .
C2B H2B 0.9500 .
C3B C4B 1.378(3) .
C3B H3B 0.9500 .
C4B C5B 1.393(3) .
C4B H4B 0.9500 .
C5B C6B 1.391(3) .
C5B H5B 0.9500 .
C6B N1B 1.404(2) .
C7B O1B 1.230(2) .
C7B N2B 1.370(2) .
C7B N1B 1.388(2) .
C8B C9B 1.400(2) .
C8B C15B 1.413(2) .
C8B N2B 1.420(2) .
C9B C10B 1.391(2) .
C9B H9B 0.9500 .
C10B C13B 1.402(3) .
C10B C11B 1.505(3) .
C11B H11D 0.9800 .
C11B H11E 0.9800 .
C11B H11F 0.9800 .
C12B C13B 1.508(2) .
C12B H12D 0.9800 .
C12B H12E 0.9800 .
C12B H12F 0.9800 .
C13B C14B 1.390(3) .
C14B C15B 1.398(2) .
C14B H14B 0.9500 .
C15B N3B 1.417(2) .
C16B O2B 1.230(2) .
C16B N3B 1.374(2) .
C16B N4B 1.390(2) .
C17B C18B 1.394(2) .
C17B C22B 1.399(3) .
C17B N4B 1.403(2) .
C18B C19B 1.387(3) .
C18B H18B 0.9500 .
C19B C20B 1.384(3) .
C19B H19B 0.9500 .
C20B C21B 1.386(3) .
C20B H20B 0.9500 .
C21B C22B 1.381(3) .
C21B H21B 0.9500 .
C22B H22B 0.9500 .
N1B H1B1 0.829(18) .
N4B H4B1 0.820(18) .
O1B K2 2.6354(13) .
K1 O1' 2.531(5) .
K1 O2S 2.564(4) .
K1 O2' 2.577(5) .
K1 O2A 2.5847(14) 4_665
K1 O1S 2.597(3) .
K1 O3S 2.675(5) .
K1 O3' 2.694(5) .
K1 O1W 3.126(5) .
K1 C12' 3.27(2) .
K1 C11' 3.312(5) .
K1 C10S 3.481(17) .
K1 C3' 3.482(6) .
K2 O4' 2.573(6) .
K2 O4S 2.591(3) .
K2 O1A 2.7280(12) 1_655
K2 O3S 2.760(5) .
K2 O3' 2.780(5) .
K2 O1W 2.790(4) .
K2 O2S 2.804(5) .
K2 O2' 2.841(6) .
K2 C7S 3.402(4) .
C1S N1S 1.481(11) .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
C2S N1S 1.462(10) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
N1S C3S 1.318(5) .
C3S O1S 1.257(5) .
C3S C4S 1.449(12) .
C4S H4S1 0.9800 .
C4S H4S2 0.9800 .
C4S H4S3 0.9800 .
C1' N1' 1.467(14) .
C1' H1'1 0.9800 .
C1' H1'2 0.9800 .
C1' H1'3 0.9800 .
C2' N1' 1.461(15) .
C2' H2'1 0.9800 .
C2' H2'2 0.9800 .
C2' H2'3 0.9800 .
N1' C3' 1.353(8) .
C3' O1' 1.203(8) .
C3' C4' 1.461(16) .
C4' H4'1 0.9800 .
C4' H4'2 0.9800 .
C4' H4'3 0.9800 .
C5S N2S 1.478(12) .
C5S H5S1 0.9800 .
C5S H5S2 0.9800 .
C5S H5S3 0.9800 .
C6S N2S 1.457(9) .
C6S H6S1 0.9800 .
C6S H6S2 0.9800 .
C6S H6S3 0.9800 .
N2S C7S 1.329(6) .
C7S O2S 1.231(6) .
C7S C8S 1.480(10) .
C8S H8S1 0.9800 .
C8S H8S2 0.9800 .
C8S H8S3 0.9800 .
C5' N2' 1.481(13) .
C5' H5'1 0.9800 .
C5' H5'2 0.9800 .
C5' H5'3 0.9800 .
C6' N2' 1.466(14) .
C6' H6'1 0.9800 .
C6' H6'2 0.9800 .
C6' H6'3 0.9800 .
N2' C7' 1.326(7) .
C7' O2' 1.267(7) .
C7' C8' 1.474(10) .
C8' H8'1 0.9800 .
C8' H8'2 0.9800 .
C8' H8'3 0.9800 .
C9S N3S 1.461(9) .
C9S H9S1 0.9800 .
C9S H9S2 0.9800 .
C9S H9S3 0.9800 .
C10S N3S 1.450(10) .
C10S H10A 0.9800 .
C10S H10B 0.9800 .
C10S H10C 0.9800 .
N3S C11S 1.330(6) .
C11S O3S 1.176(6) .
C11S C12S 1.511(7) .
C12S H12G 0.9800 .
C12S H12H 0.9800 .
C12S H12I 0.9800 .
C9' N3' 1.449(11) .
C9' H9'1 0.9800 .
C9' H9'2 0.9800 .
C9' H9'3 0.9800 .
C10' N3' 1.454(8) .
C10' H10D 0.9800 .
C10' H10E 0.9800 .
C10' H10F 0.9800 .
N3' C11' 1.340(7) .
C11' O3' 1.265(8) .
C11' C12' 1.514(13) .
C12' H12J 0.9800 .
C12' H12K 0.9800 .
C12' H12L 0.9800 .
C13S N4S 1.414(7) .
C13S H13A 0.9800 .
C13S H13B 0.9800 .
C13S H13C 0.9800 .
C14S N4S 1.454(6) .
C14S H14C 0.9800 .
C14S H14D 0.9800 .
C14S H14E 0.9800 .
N4S C15S 1.317(5) .
C15S O4S 1.241(5) .
C15S C16S 1.453(8) .
C16S H16A 0.9800 .
C16S H16B 0.9800 .
C16S H16C 0.9800 .
C13' N4' 1.429(12) .
C13' H13D 0.9800 .
C13' H13E 0.9800 .
C13' H13F 0.9800 .
C14' N4' 1.417(16) .
C14' H14F 0.9800 .
C14' H14G 0.9800 .
C14' H14H 0.9800 .
N4' C15' 1.325(9) .
C15' O4' 1.177(8) .
C15' C16' 1.462(15) .
C16' H16D 0.9800 .
C16' H16E 0.9800 .
C16' H16F 0.9800 .
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
N1A H1A1 N3B 0.852(18) 2.233(18) 3.071(2) 167.9(19)
N4A H4A1 N2B 0.839(18) 2.187(19) 2.997(2) 162(2)
N1B H1B1 N3A 0.829(18) 2.240(19) 3.047(2) 165(2)
N4B H4B1 N2A 0.820(18) 2.233(19) 3.035(2) 166(2)
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_4
C6A C1A C2A C3A -0.3(3) .
C1A C2A C3A C4A 1.8(3) .
C2A C3A C4A C5A -0.9(4) .
C3A C4A C5A C6A -1.7(3) .
C4A C5A C6A C1A 3.2(3) .
C4A C5A C6A N1A -177.64(19) .
C2A C1A C6A C5A -2.3(3) .
C2A C1A C6A N1A 178.51(19) .
N2A C8A C9A C10A 179.34(16) .
C15A C8A C9A C10A 2.3(3) .
C8A C9A C10A C13A -0.9(3) .
C8A C9A C10A C11A 178.27(17) .
C9A C10A C13A C14A -0.4(3) .
C11A C10A C13A C14A -179.60(17) .
C9A C10A C13A C12A -178.75(17) .
C11A C10A C13A C12A 2.1(3) .
C10A C13A C14A C15A 0.3(3) .
C12A C13A C14A C15A 178.70(17) .
C13A C14A C15A N3A 178.02(16) .
C13A C14A C15A C8A 1.0(3) .
C9A C8A C15A C14A -2.3(2) .
N2A C8A C15A C14A -179.59(15) .
C9A C8A C15A N3A -179.56(15) .
N2A C8A C15A N3A 3.1(2) .
C22A C17A C18A C19A 0.7(3) .
N4A C17A C18A C19A -178.20(18) .
C17A C18A C19A C20A -0.2(3) .
C18A C19A C20A C21A -0.1(3) .
C19A C20A C21A C22A -0.2(3) .
C20A C21A C22A C17A 0.7(3) .
C18A C17A C22A C21A -0.9(3) .
N4A C17A C22A C21A 178.05(18) .
O1A C7A N1A C6A -9.1(3) .
N2A C7A N1A C6A 171.51(16) .
C5A C6A N1A C7A 11.8(3) .
C1A C6A N1A C7A -169.00(18) .
O1A C7A N2A C8A 5.7(3) .
N1A C7A N2A C8A -174.95(14) .
O1A C7A N2A Cu1 -152.63(15) .
N1A C7A N2A Cu1 26.71(19) .
C9A C8A N2A C7A 21.2(3) .
C15A C8A N2A C7A -161.70(15) .
C9A C8A N2A Cu1 -178.10(14) .
C15A C8A N2A Cu1 -0.99(18) .
O2A C16A N3A C15A 5.1(3) .
N4A C16A N3A C15A -175.77(15) .
O2A C16A N3A Cu1 -150.08(15) .
N4A C16A N3A Cu1 29.0(2) .
C14A C15A N3A C16A 21.5(3) .
C8A C15A N3A C16A -161.39(15) .
C14A C15A N3A Cu1 179.28(14) .
C8A C15A N3A Cu1 -3.65(18) .
O2A C16A N4A C17A -6.5(3) .
N3A C16A N4A C17A 174.28(17) .
C18A C17A N4A C16A -2.0(3) .
C22A C17A N4A C16A 179.15(18) .
N2A C7A O1A K2 -90.5(6) 1_455
N1A C7A O1A K2 90.2(6) 1_455
N3A C16A O2A K1 66.3(2) 4_566
N4A C16A O2A K1 -112.72(17) 4_566
C6B C1B C2B C3B 0.7(3) .
C1B C2B C3B C4B 1.7(3) .
C2B C3B C4B C5B -2.3(3) .
C3B C4B C5B C6B 0.5(3) .
C4B C5B C6B C1B 1.9(3) .
C4B C5B C6B N1B -175.88(17) .
C2B C1B C6B C5B -2.5(3) .
C2B C1B C6B N1B 175.47(17) .
C15B C8B C9B C10B 0.7(2) .
N2B C8B C9B C10B 178.36(16) .
C8B C9B C10B C13B -1.8(3) .
C8B C9B C10B C11B 176.67(16) .
C9B C10B C13B C14B 1.9(3) .
C11B C10B C13B C14B -176.51(16) .
C9B C10B C13B C12B -176.62(16) .
C11B C10B C13B C12B 5.0(3) .
C10B C13B C14B C15B -1.1(3) .
C12B C13B C14B C15B 177.45(16) .
C13B C14B C15B C8B 0.0(3) .
C13B C14B C15B N3B 178.74(16) .
C9B C8B C15B C14B 0.2(2) .
N2B C8B C15B C14B -177.70(14) .
C9B C8B C15B N3B -178.67(14) .
N2B C8B C15B N3B 3.5(2) .
C22B C17B C18B C19B 1.5(3) .
N4B C17B C18B C19B -177.15(18) .
C17B C18B C19B C20B 0.3(3) .
C18B C19B C20B C21B -1.2(3) .
C19B C20B C21B C22B 0.4(3) .
C20B C21B C22B C17B 1.4(3) .
C18B C17B C22B C21B -2.3(3) .
N4B C17B C22B C21B 176.43(18) .
O1B C7B N1B C6B 4.0(3) .
N2B C7B N1B C6B -175.16(16) .
C5B C6B N1B C7B -20.3(3) .
C1B C6B N1B C7B 161.90(17) .
O1B C7B N2B C8B 4.6(3) .
N1B C7B N2B C8B -176.35(14) .
O1B C7B N2B Cu1 -150.28(14) .
N1B C7B N2B Cu1 28.78(18) .
C9B C8B N2B C7B 24.2(2) .
C15B C8B N2B C7B -158.09(15) .
C9B C8B N2B Cu1 -178.34(13) .
C15B C8B N2B Cu1 -0.64(17) .
O2B C16B N3B C15B 4.1(3) .
N4B C16B N3B C15B -176.98(14) .
O2B C16B N3B Cu1 -147.99(15) .
N4B C16B N3B Cu1 30.97(19) .
C14B C15B N3B C16B 22.0(2) .
C8B C15B N3B C16B -159.31(15) .
C14B C15B N3B Cu1 176.74(14) .
C8B C15B N3B Cu1 -4.52(17) .
O2B C16B N4B C17B 5.8(3) .
N3B C16B N4B C17B -173.26(16) .
C18B C17B N4B C16B -10.6(3) .
C22B C17B N4B C16B 170.69(17) .
C2S N1S C3S O1S -177.7(9) .
C1S N1S C3S O1S 6.6(7) .
C2S N1S C3S C4S 0.2(14) .
C1S N1S C3S C4S -175.5(11) .
N1S C3S O1S K1 60.2(7) .
C4S C3S O1S K1 -117.7(10) .
C2' N1' C3' O1' 0.5(16) .
C1' N1' C3' O1' 178.1(13) .
C2' N1' C3' C4' 175.6(18) .
C1' N1' C3' C4' -6.7(18) .
C2' N1' C3' K1 -35.9(16) .
C1' N1' C3' K1 141.8(13) .
N1' C3' O1' K1 -121.9(6) .
C4' C3' O1' K1 62.8(13) .
C6S N2S C7S O2S -1.2(8) .
C5S N2S C7S O2S -178.5(9) .
C6S N2S C7S C8S -178.4(10) .
C5S N2S C7S C8S 4.3(12) .
C6S N2S C7S K2 57.1(7) .
C5S N2S C7S K2 -120.2(9) .
N2S C7S O2S K1 -129.5(6) .
C8S C7S O2S K1 47.7(11) .
K2 C7S O2S K1 131.8(9) .
N2S C7S O2S K2 98.7(4) .
C8S C7S O2S K2 -84.1(8) .
C6' N2' C7' O2' 169.1(11) .
C5' N2' C7' O2' -3.4(12) .
C6' N2' C7' C8' -8.2(13) .
C5' N2' C7' C8' 179.3(11) .
N2' C7' O2' K1 86.8(11) .
C8' C7' O2' K1 -95.9(12) .
N2' C7' O2' K2 -82.8(6) .
C8' C7' O2' K2 94.5(8) .
K1 C10S N3S C11S -27.1(7) .
K1 C10S N3S C9S 150.5(9) .
C10S N3S C11S O3S 6.4(10) .
C9S N3S C11S O3S -170.9(11) .
C10S N3S C11S C12S -176.2(8) .
C9S N3S C11S C12S 6.5(11) .
N3S C11S O3S K1 37.1(10) .
C12S C11S O3S K1 -140.2(6) .
N3S C11S O3S K2 -119.9(6) .
C12S C11S O3S K2 62.8(9) .
C9' N3' C11' O3' 175.6(12) .
C10' N3' C11' O3' 2.8(9) .
C9' N3' C11' C12' -7.1(16) .
C10' N3' C11' C12' -179.9(11) .
C9' N3' C11' K1 104.4(13) .
C10' N3' C11' K1 -68.4(9) .
O3' C11' C12' K1 -32.3(7) .
N3' C11' C12' K1 150.1(5) .
N3' C11' O3' K1 -140.7(4) .
C12' C11' O3' K1 41.8(11) .
N3' C11' O3' K2 84.8(13) .
C12' C11' O3' K2 -92.6(13) .
K1 C11' O3' K2 -134.5(14) .
C13S N4S C15S O4S -1.2(9) .
C14S N4S C15S O4S 174.5(5) .
C13S N4S C15S C16S 177.4(9) .
C14S N4S C15S C16S -6.8(9) .
N4S C15S O4S K2 106.0(4) .
C16S C15S O4S K2 -72.8(7) .
C14' N4' C15' O4' -10(2) .
C13' N4' C15' O4' -178.2(12) .
C14' N4' C15' C16' 173(2) .
C13' N4' C15' C16' 4(2) .
N4' C15' O4' K2 -65.4(16) .
C16' C15' O4' K2 112.3(17) .
