 
data_tBuEt_CuII
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          
 'C30 H62 Cu K2 N10 O6'
_chemical_formula_sum
 'C30 H62 Cu K2 N10 O6' 
_chemical_formula_weight          800.63

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'
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number            56
_space_group_name_H-M_alt         'P c c n'
_space_group_name_Hall            '-P 2ab 2ac'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y+1/2, z'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y, -z+1/2'
 '-x, -y, -z'
 'x-1/2, y-1/2, -z'
 'x, -y-1/2, z-1/2'
 '-x-1/2, y, z-1/2'
 
_cell_length_a                    22.0617(3)
_cell_length_b                    19.6394(3)
_cell_length_c                    19.1538(4)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      8298.9(2)
_cell_formula_units_Z             8
_cell_measurement_temperature     110(2)
_cell_measurement_reflns_used     35904
_cell_measurement_theta_min       2.37
_cell_measurement_theta_max       27.73
 
_exptl_crystal_description        block
_exptl_crystal_colour             'blue-green'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.282          
_exptl_crystal_F_000              3416
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.28
_exptl_crystal_size_mid           0.26
_exptl_crystal_size_min           0.21
_exptl_absorpt_coefficient_mu     0.776
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    gaussian
_exptl_absorpt_correction_T_min   0.572
_exptl_absorpt_correction_T_max   1.000
_exptl_absorpt_process_details    
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       110(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'SuperNova (Mo) X-ray Source' 
_diffrn_radiation_monochromator   'mirror' 
_diffrn_measurement_device_type   'SuperNova, Dual, Cu at zero, Atlas' 
_diffrn_measurement_method        'ω scans'
_diffrn_standards_number          '.'
_diffrn_standards_interval_time   '.'
_diffrn_standards_decay_%         '.'
_diffrn_reflns_number             121433
_diffrn_reflns_av_unetI/netI      0.0229
_diffrn_reflns_av_R_equivalents   0.0569
_diffrn_reflns_limit_h_min        -28
_diffrn_reflns_limit_h_max        28
_diffrn_reflns_limit_k_min        -25
_diffrn_reflns_limit_k_max        25
_diffrn_reflns_limit_l_min        -23
_diffrn_reflns_limit_l_max        24
_diffrn_reflns_theta_min          1.846
_diffrn_reflns_theta_max          27.499
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   1.000
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    1.000
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   1.000
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              9544
_reflns_number_gt                 8163
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction         
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution     'SHELXS-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement   'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics     'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material   'SHELXTL v6.10 (Sheldrick, 2008)'
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0372P)²+6.6724P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          9544
_refine_ls_number_parameters      516
_refine_ls_number_restraints      154
_refine_ls_R_factor_all           0.0410
_refine_ls_R_factor_gt            0.0324
_refine_ls_wR_factor_ref          0.0846
_refine_ls_wR_factor_gt           0.0796
_refine_ls_goodness_of_fit_ref    1.050
_refine_ls_restrained_S_all       1.053
_refine_ls_shift/su_max           0.003
_refine_ls_shift/su_mean          0.000
 
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 0.37868(2) 0.08186(2) 0.67853(2) 0.01086(6) Uani 1 1 d . . . . .
C1 C 0.47464(13) -0.00312(12) 0.88682(13) 0.0488(6) Uani 1 1 d . . . . .
H1A H 0.4311 -0.0081 0.8782 0.073 Uiso 1 1 calc R U . . .
H1B H 0.4835 -0.0141 0.9357 0.073 Uiso 1 1 calc R U . . .
H1C H 0.4971 -0.0341 0.8562 0.073 Uiso 1 1 calc R U . . .
C2 C 0.45616(9) 0.11851(12) 0.91671(10) 0.0324(5) Uani 1 1 d . . . . .
H2A H 0.4674 0.1657 0.9065 0.049 Uiso 1 1 calc R U . . .
H2B H 0.4638 0.1088 0.9661 0.049 Uiso 1 1 calc R U . . .
H2C H 0.4130 0.1118 0.9065 0.049 Uiso 1 1 calc R U . . .
C3 C 0.56027(9) 0.08041(13) 0.88804(11) 0.0369(5) Uani 1 1 d . . . . .
H3A H 0.5844 0.0478 0.8611 0.055 Uiso 1 1 calc R U . . .
H3B H 0.5671 0.0730 0.9380 0.055 Uiso 1 1 calc R U . . .
H3C H 0.5724 0.1269 0.8756 0.055 Uiso 1 1 calc R U . . .
C4 C 0.49384(8) 0.07055(9) 0.87169(9) 0.0217(4) Uani 1 1 d . . . . .
C5 C 0.50110(7) 0.05267(8) 0.74099(8) 0.0134(3) Uani 1 1 d . . . . .
C6 C 0.48721(7) 0.02823(9) 0.61912(9) 0.0162(3) Uani 1 1 d . . . . .
H6A H 0.5232 -0.0007 0.6279 0.019 Uiso 1 1 calc R U . . .
H6B H 0.4990 0.0649 0.5863 0.019 Uiso 1 1 calc R U . . .
C7 C 0.43653(7) -0.01445(8) 0.58754(9) 0.0167(3) Uani 1 1 d . . . . .
H7A H 0.4445 -0.0224 0.5373 0.020 Uiso 1 1 calc R U . . .
H7B H 0.4344 -0.0592 0.6113 0.020 Uiso 1 1 calc R U . . .
C8 C 0.33933(7) 0.01940(8) 0.54301(8) 0.0141(3) Uani 1 1 d . . . . .
C9 C 0.23023(7) 0.04830(9) 0.51563(9) 0.0200(4) Uani 1 1 d . . . . .
C10 C 0.21317(9) -0.02676(11) 0.50650(12) 0.0317(4) Uani 1 1 d . . . . .
H10A H 0.2438 -0.0495 0.4777 0.048 Uiso 1 1 calc R U . . .
H10B H 0.1736 -0.0300 0.4836 0.048 Uiso 1 1 calc R U . . .
H10C H 0.2112 -0.0488 0.5524 0.048 Uiso 1 1 calc R U . . .
C11 C 0.23377(9) 0.08350(11) 0.44466(10) 0.0301(4) Uani 1 1 d . . . . .
H11A H 0.2411 0.1323 0.4514 0.045 Uiso 1 1 calc R U . . .
H11B H 0.1955 0.0771 0.4196 0.045 Uiso 1 1 calc R U . . .
H11C H 0.2670 0.0637 0.4174 0.045 Uiso 1 1 calc R U . . .
C12 C 0.18189(9) 0.08263(12) 0.56083(11) 0.0332(5) Uani 1 1 d . . . . .
H12A H 0.1788 0.0588 0.6056 0.050 Uiso 1 1 calc R U . . .
H12B H 0.1427 0.0809 0.5368 0.050 Uiso 1 1 calc R U . . .
H12C H 0.1932 0.1302 0.5691 0.050 Uiso 1 1 calc R U . . .
C13 C 0.29150(11) -0.12508(13) 0.78651(12) 0.0432(6) Uani 1 1 d . . . . .
H13A H 0.3347 -0.1145 0.7907 0.065 Uiso 1 1 calc R U . . .
H13B H 0.2848 -0.1731 0.7981 0.065 Uiso 1 1 calc R U . . .
H13C H 0.2684 -0.0963 0.8188 0.065 Uiso 1 1 calc R U . . .
C14 C 0.20372(9) -0.12932(10) 0.70238(12) 0.0309(5) Uani 1 1 d . . . . .
H14A H 0.1789 -0.0986 0.7308 0.046 Uiso 1 1 calc R U . . .
H14B H 0.1968 -0.1764 0.7172 0.046 Uiso 1 1 calc R U . . .
H14C H 0.1926 -0.1244 0.6531 0.046 Uiso 1 1 calc R U . . .
C15 C 0.30760(9) -0.15496(10) 0.66100(12) 0.0324(5) Uani 1 1 d . . . . .
H15A H 0.2951 -0.1448 0.6130 0.049 Uiso 1 1 calc R U . . .
H15B H 0.3006 -0.2033 0.6709 0.049 Uiso 1 1 calc R U . . .
H15C H 0.3508 -0.1446 0.6666 0.049 Uiso 1 1 calc R U . . .
C16 C 0.27057(8) -0.11156(9) 0.71175(10) 0.0214(4) Uani 1 1 d . . . . .
C17 C 0.26295(7) 0.01609(8) 0.72675(8) 0.0141(3) Uani 1 1 d . . . . .
C18 C 0.27527(7) 0.13442(8) 0.75008(9) 0.0180(3) Uani 1 1 d . . . . .
H18A H 0.2845 0.1299 0.8004 0.022 Uiso 1 1 calc R U . . .
H18B H 0.2310 0.1411 0.7447 0.022 Uiso 1 1 calc R U . . .
C19 C 0.30911(7) 0.19472(8) 0.71973(9) 0.0180(3) Uani 1 1 d . . . . .
H19A H 0.2920 0.2068 0.6736 0.022 Uiso 1 1 calc R U . . .
H19B H 0.3050 0.2346 0.7509 0.022 Uiso 1 1 calc R U . . .
C20 C 0.40993(7) 0.22934(8) 0.70093(9) 0.0153(3) Uani 1 1 d . . . . .
C21 C 0.52063(8) 0.25762(10) 0.69611(12) 0.0293(4) Uani 1 1 d . . . . .
C22 C 0.52270(10) 0.31354(11) 0.64172(16) 0.0481(7) Uani 1 1 d . . . . .
H22A H 0.5238 0.2932 0.5950 0.072 Uiso 1 1 calc R U . . .
H22B H 0.5591 0.3413 0.6488 0.072 Uiso 1 1 calc R U . . .
H22C H 0.4866 0.3422 0.6461 0.072 Uiso 1 1 calc R U . . .
C23 C 0.51934(11) 0.28704(14) 0.77000(15) 0.0505(7) Uani 1 1 d . . . . .
H23A H 0.4826 0.3145 0.7761 0.076 Uiso 1 1 calc R U . . .
H23B H 0.5552 0.3157 0.7773 0.076 Uiso 1 1 calc R U . . .
H23C H 0.5194 0.2498 0.8040 0.076 Uiso 1 1 calc R U . . .
C24 C 0.57667(9) 0.21202(12) 0.68838(16) 0.0460(7) Uani 1 1 d . . . . .
H24A H 0.5766 0.1775 0.7253 0.069 Uiso 1 1 calc R U . . .
H24B H 0.6134 0.2399 0.6921 0.069 Uiso 1 1 calc R U . . .
H24C H 0.5758 0.1895 0.6427 0.069 Uiso 1 1 calc R U . . .
N1 N 0.47979(7) 0.08730(8) 0.79906(8) 0.0211(3) Uani 1 1 d . . . . .
H1 H 0.4446(11) 0.1035(12) 0.7931(12) 0.030(6) Uiso 1 1 d . . . . .
N2 N 0.46581(6) 0.05789(7) 0.68464(7) 0.0141(3) Uani 1 1 d . . . . .
N3 N 0.37933(6) 0.02195(7) 0.59614(7) 0.0152(3) Uani 1 1 d . . . . .
N4 N 0.28757(6) 0.05750(8) 0.55362(8) 0.0175(3) Uani 1 1 d . . . . .
H4 H 0.2829(9) 0.0693(10) 0.5945(12) 0.020(5) Uiso 1 1 d . . . . .
N5 N 0.28252(7) -0.04113(7) 0.69166(8) 0.0181(3) Uani 1 1 d . . . . .
H5 H 0.3131(10) -0.0341(10) 0.6686(11) 0.019(5) Uiso 1 1 d . . . . .
N6 N 0.29434(6) 0.07292(7) 0.71283(7) 0.0139(3) Uani 1 1 d . . . . .
N7 N 0.37305(6) 0.17613(7) 0.71255(7) 0.0145(3) Uani 1 1 d . . . . .
N8 N 0.46880(6) 0.21270(8) 0.68385(8) 0.0199(3) Uani 1 1 d . . . . .
H8 H 0.4767(10) 0.1706(12) 0.6865(11) 0.023(5) Uiso 1 1 d . . . . .
O1 O 0.55201(5) 0.02331(6) 0.74340(6) 0.0187(2) Uani 1 1 d . . . . .
O2 O 0.34721(5) -0.01237(6) 0.48716(6) 0.0190(2) Uani 1 1 d . . . . .
O3 O 0.21701(5) 0.01343(6) 0.76581(6) 0.0176(2) Uani 1 1 d . . . . .
O4 O 0.39402(5) 0.29072(6) 0.70355(7) 0.0219(3) Uani 1 1 d . . . . .
K1 K 0.38398(2) 0.41404(2) 0.73601(2) 0.01628(8) Uani 1 1 d . . . . .
K2 K 0.35579(2) 0.54055(2) 0.85887(2) 0.01483(8) Uani 1 1 d D . . . .
O1S O 0.39528(6) 0.40127(6) 0.87118(7) 0.0249(3) Uani 1 1 d . . . . .
C1S C 0.39936(8) 0.37567(9) 0.92944(10) 0.0225(4) Uani 1 1 d . . . . .
H1S H 0.4181 0.4018 0.9651 0.027 Uiso 1 1 calc R U . . .
N1S N 0.37931(8) 0.31383(8) 0.94608(8) 0.0263(3) Uani 1 1 d . . . . .
C2S C 0.34850(10) 0.27290(10) 0.89349(12) 0.0340(5) Uani 1 1 d . . . . .
H2S1 H 0.3064 0.2883 0.8889 0.051 Uiso 1 1 calc R U . . .
H2S2 H 0.3490 0.2250 0.9076 0.051 Uiso 1 1 calc R U . . .
H2S3 H 0.3693 0.2779 0.8486 0.051 Uiso 1 1 calc R U . . .
C3S C 0.38106(14) 0.28926(12) 1.01771(12) 0.0509(7) Uani 1 1 d . . . . .
H3S1 H 0.4029 0.3221 1.0469 0.076 Uiso 1 1 calc R U . . .
H3S2 H 0.4019 0.2452 1.0192 0.076 Uiso 1 1 calc R U . . .
H3S3 H 0.3396 0.2840 1.0352 0.076 Uiso 1 1 calc R U . . .
O2S O 0.3129(2) 0.66021(18) 0.92411(18) 0.0314(7) Uani 0.647(4) 1 d D U P A 1
C4S C 0.34808(14) 0.67047(15) 0.97097(15) 0.0258(7) Uani 0.647(4) 1 d D U P A 1
H4S H 0.3664 0.6310 0.9905 0.031 Uiso 0.647(4) 1 calc R U P A 1
N2S N 0.36497(19) 0.72970(19) 0.9993(2) 0.0288(8) Uani 0.647(4) 1 d D U P A 1
C5S C 0.3363(3) 0.7936(3) 0.9786(3) 0.0418(12) Uani 0.647(4) 1 d D U P A 1
H5S1 H 0.3135 0.7867 0.9352 0.063 Uiso 0.647(4) 1 calc R U P A 1
H5S2 H 0.3676 0.8283 0.9710 0.063 Uiso 0.647(4) 1 calc R U P A 1
H5S3 H 0.3087 0.8087 1.0155 0.063 Uiso 0.647(4) 1 calc R U P A 1
C6S C 0.41056(19) 0.73316(19) 1.05348(18) 0.0441(10) Uani 0.647(4) 1 d D U P A 1
H6S1 H 0.4259 0.6873 1.0632 0.066 Uiso 0.647(4) 1 calc R U P A 1
H6S2 H 0.3926 0.7523 1.0960 0.066 Uiso 0.647(4) 1 calc R U P A 1
H6S3 H 0.4440 0.7623 1.0380 0.066 Uiso 0.647(4) 1 calc R U P A 1
O2' O 0.3080(5) 0.6622(4) 0.9025(4) 0.0314(7) Uani 0.353(4) 1 d D U P A 2
C4' C 0.3112(2) 0.7127(3) 0.9265(3) 0.0249(12) Uani 0.353(4) 1 d D U P A 2
H4' H 0.2830 0.7455 0.9097 0.030 Uiso 0.353(4) 1 calc R U P A 2
N2' N 0.3496(4) 0.7353(4) 0.9768(4) 0.0314(15) Uani 0.353(4) 1 d D U P A 2
C5' C 0.3466(7) 0.8045(6) 1.0012(7) 0.056(3) Uani 0.353(4) 1 d D U P A 2
H5'1 H 0.3861 0.8263 0.9950 0.084 Uiso 0.353(4) 1 calc R U P A 2
H5'2 H 0.3356 0.8049 1.0508 0.084 Uiso 0.353(4) 1 calc R U P A 2
H5'3 H 0.3159 0.8293 0.9744 0.084 Uiso 0.353(4) 1 calc R U P A 2
C6' C 0.3963(3) 0.6906(4) 1.0031(3) 0.0446(18) Uani 0.353(4) 1 d D U P A 2
H6'1 H 0.3835 0.6431 0.9974 0.067 Uiso 0.353(4) 1 calc R U P A 2
H6'2 H 0.4032 0.7001 1.0527 0.067 Uiso 0.353(4) 1 calc R U P A 2
H6'3 H 0.4339 0.6982 0.9770 0.067 Uiso 0.353(4) 1 calc R U P A 2
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Cu1 N7 1.9667(13) . ?
Cu1 N3 1.9684(14) . ?
Cu1 N6 1.9812(13) . ?
Cu1 N2 1.9826(13) . ?
Cu1 H1 2.67(2) . ?
Cu1 H4 2.67(2) . ?
Cu1 H5 2.71(2) . ?
Cu1 H8 2.78(2) . ?
C1 C4 1.535(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C4 1.524(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.511(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N1 1.463(2) . ?
C5 O1 1.2632(19) . ?
C5 N2 1.335(2) . ?
C5 N1 1.386(2) . ?
C6 N2 1.462(2) . ?
C6 C7 1.523(2) . ?
C6 K2 3.4976(16) 3_646 ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N3 1.4596(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O2 1.251(2) . ?
C8 N3 1.348(2) . ?
C8 N4 1.380(2) . ?
C9 N4 1.471(2) . ?
C9 C11 1.527(2) . ?
C9 C12 1.530(3) . ?
C9 C10 1.531(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C16 1.528(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.526(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.529(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N5 1.460(2) . ?
C17 O3 1.2607(19) . ?
C17 N6 1.340(2) . ?
C17 N5 1.379(2) . ?
C17 K1 3.5246(15) 2 ?
C18 N6 1.465(2) . ?
C18 C19 1.516(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 N7 1.464(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O4 1.256(2) . ?
C20 N7 1.343(2) . ?
C20 N8 1.379(2) . ?
C21 N8 1.463(2) . ?
C21 C22 1.514(3) . ?
C21 C23 1.529(3) . ?
C21 C24 1.534(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N1 H1 0.85(2) . ?
N4 H4 0.82(2) . ?
N5 H5 0.82(2) . ?
N8 H8 0.85(2) . ?
O1 K1 2.5993(12) 3_646 ?
O1 K2 2.8443(12) 3_646 ?
O2 K2 2.5258(12) 7_565 ?
O3 K2 2.6232(12) 2 ?
O3 K1 2.7055(12) 2 ?
O4 K1 2.5102(12) . ?
K1 O1 2.5992(12) 3_656 ?
K1 O1S 2.6131(13) . ?
K1 O3 2.7054(12) 2 ?
K1 K2 3.4783(5) . ?
K1 C17 3.5246(16) 2 ?
K2 O2 2.5259(12) 7_566 ?
K2 O3 2.6231(12) 2 ?
K2 O2' 2.741(6) . ?
K2 O2S 2.825(3) . ?
K2 O1 2.8443(12) 3_656 ?
K2 O1S 2.8804(13) . ?
K2 C4S 3.339(3) . ?
K2 C6 3.4976(16) 3_656 ?
O1S C1S 1.227(2) . ?
C1S N1S 1.331(2) . ?
C1S H1S 0.9500 . ?
N1S C3S 1.455(3) . ?
N1S C2S 1.457(3) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
O2S C4S 1.204(5) . ?
C4S N2S 1.336(5) . ?
C4S H4S 0.9500 . ?
N2S C6S 1.447(5) . ?
N2S C5S 1.460(6) . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
O2' C4' 1.097(8) . ?
C4' N2' 1.357(8) . ?
C4' H4' 0.9500 . ?
N2' C5' 1.439(11) . ?
N2' C6' 1.444(9) . ?
C5' H5'1 0.9800 . ?
C5' H5'2 0.9800 . ?
C5' H5'3 0.9800 . ?
C6' H6'1 0.9800 . ?
C6' H6'2 0.9800 . ?
C6' H6'3 0.9800 . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
N7 Cu1 N3 145.97(6) . . ?
N7 Cu1 N6 85.08(5) . . ?
N3 Cu1 N6 102.69(5) . . ?
N7 Cu1 N2 105.39(5) . . ?
N3 Cu1 N2 84.16(5) . . ?
N6 Cu1 N2 150.46(6) . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C3 111.95(16) . . ?
N1 C4 C2 106.48(15) . . ?
C3 C4 C2 109.43(16) . . ?
N1 C4 C1 109.45(16) . . ?
C3 C4 C1 110.44(19) . . ?
C2 C4 C1 108.98(17) . . ?
O1 C5 N2 125.68(15) . . ?
O1 C5 N1 119.75(15) . . ?
N2 C5 N1 114.42(14) . . ?
N2 C6 C7 108.85(13) . . ?
N2 C6 K2 100.88(9) . 3_646 ?
C7 C6 K2 144.41(10) . 3_646 ?
N2 C6 H6A 109.9 . . ?
C7 C6 H6A 109.9 . . ?
K2 C6 H6A 39.2 3_646 . ?
N2 C6 H6B 109.9 . . ?
C7 C6 H6B 109.9 . . ?
K2 C6 H6B 76.5 3_646 . ?
H6A C6 H6B 108.3 . . ?
N3 C7 C6 108.69(13) . . ?
N3 C7 H7A 110.0 . . ?
C6 C7 H7A 110.0 . . ?
N3 C7 H7B 110.0 . . ?
C6 C7 H7B 110.0 . . ?
H7A C7 H7B 108.3 . . ?
O2 C8 N3 124.98(15) . . ?
O2 C8 N4 120.75(14) . . ?
N3 C8 N4 114.23(14) . . ?
N4 C9 C11 109.92(14) . . ?
N4 C9 C12 105.39(14) . . ?
C11 C9 C12 109.87(16) . . ?
N4 C9 C10 112.72(15) . . ?
C11 C9 C10 110.29(16) . . ?
C12 C9 C10 108.51(16) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C16 C13 H13A 109.5 . . ?
C16 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C16 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C14 H14A 109.5 . . ?
C16 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C16 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N5 C16 C14 111.11(15) . . ?
N5 C16 C13 110.92(17) . . ?
C14 C16 C13 111.26(17) . . ?
N5 C16 C15 105.31(14) . . ?
C14 C16 C15 108.30(16) . . ?
C13 C16 C15 109.73(16) . . ?
O3 C17 N6 124.60(15) . . ?
O3 C17 N5 120.48(15) . . ?
N6 C17 N5 114.83(14) . . ?
O3 C17 K1 41.14(8) . 2 ?
N6 C17 K1 99.26(9) . 2 ?
N5 C17 K1 129.04(10) . 2 ?
N6 C18 C19 108.43(13) . . ?
N6 C18 H18A 110.0 . . ?
C19 C18 H18A 110.0 . . ?
N6 C18 H18B 110.0 . . ?
C19 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
N7 C19 C18 108.41(13) . . ?
N7 C19 H19A 110.0 . . ?
C18 C19 H19A 110.0 . . ?
N7 C19 H19B 110.0 . . ?
C18 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
O4 C20 N7 124.79(15) . . ?
O4 C20 N8 120.01(15) . . ?
N7 C20 N8 115.19(14) . . ?
N8 C21 C22 110.51(18) . . ?
N8 C21 C23 111.22(17) . . ?
C22 C21 C23 111.3(2) . . ?
N8 C21 C24 105.22(15) . . ?
C22 C21 C24 109.44(18) . . ?
C23 C21 C24 108.97(19) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C5 N1 C4 125.52(15) . . ?
C5 N1 H1 112.8(16) . . ?
C4 N1 H1 114.1(15) . . ?
C5 N2 C6 118.38(13) . . ?
C5 N2 Cu1 129.16(11) . . ?
C6 N2 Cu1 110.92(10) . . ?
C8 N3 C7 117.55(13) . . ?
C8 N3 Cu1 128.51(11) . . ?
C7 N3 Cu1 112.93(10) . . ?
C8 N4 C9 124.91(14) . . ?
C8 N4 H4 113.4(14) . . ?
C9 N4 H4 113.4(14) . . ?
C17 N5 C16 125.96(14) . . ?
C17 N5 H5 112.6(14) . . ?
C16 N5 H5 116.8(14) . . ?
C17 N6 C18 116.20(13) . . ?
C17 N6 Cu1 128.69(11) . . ?
C18 N6 Cu1 110.99(10) . . ?
C20 N7 C19 113.92(13) . . ?
C20 N7 Cu1 129.74(11) . . ?
C19 N7 Cu1 109.08(10) . . ?
C20 N8 C21 123.73(15) . . ?
C20 N8 H8 114.2(15) . . ?
C21 N8 H8 114.8(15) . . ?
C5 O1 K1 149.93(11) . 3_646 ?
C5 O1 K2 123.80(10) . 3_646 ?
K1 O1 K2 79.29(3) 3_646 3_646 ?
C8 O2 K2 162.15(11) . 7_565 ?
C17 O3 K2 155.80(11) . 2 ?
C17 O3 K1 121.00(10) . 2 ?
K2 O3 K1 81.48(3) 2 2 ?
C20 O4 K1 163.76(12) . . ?
O4 K1 O1 141.84(4) . 3_656 ?
O4 K1 O1S 98.30(4) . . ?
O1 K1 O1S 82.93(4) 3_656 . ?
O4 K1 O3 129.27(4) . 2 ?
O1 K1 O3 88.89(4) 3_656 2 ?
O1S K1 O3 85.41(4) . 2 ?
O4 K1 K2 150.76(3) . . ?
O1 K1 K2 53.47(3) 3_656 . ?
O1S K1 K2 54.21(3) . . ?
O3 K1 K2 48.23(3) 2 . ?
O4 K1 C17 116.38(4) . 2 ?
O1 K1 C17 100.71(4) 3_656 2 ?
O1S K1 C17 100.08(4) . 2 ?
O3 K1 C17 17.86(4) 2 2 ?
K2 K1 C17 65.88(3) . 2 ?
O2 K2 O3 121.78(4) 7_566 2 ?
O2 K2 O2' 82.29(16) 7_566 . ?
O3 K2 O2' 108.87(18) 2 . ?
O2 K2 O2S 74.15(8) 7_566 . ?
O3 K2 O2S 115.57(8) 2 . ?
O2 K2 O1 134.23(4) 7_566 3_656 ?
O3 K2 O1 85.52(4) 2 3_656 ?
O2' K2 O1 126.1(2) . 3_656 ?
O2S K2 O1 130.04(11) . 3_656 ?
O2 K2 O1S 74.63(4) 7_566 . ?
O3 K2 O1S 81.78(4) 2 . ?
O2' K2 O1S 156.77(17) . . ?
O2S K2 O1S 148.78(8) . . ?
O1 K2 O1S 74.15(4) 3_656 . ?
O2 K2 C4S 62.49(6) 7_566 . ?
O3 K2 C4S 135.61(6) 2 . ?
O2S K2 C4S 20.42(9) . . ?
O1 K2 C4S 124.77(6) 3_656 . ?
O1S K2 C4S 133.51(6) . . ?
O2 K2 K1 121.00(3) 7_566 . ?
O3 K2 K1 50.28(3) 2 . ?
O2' K2 K1 153.80(14) . . ?
O2S K2 K1 162.45(6) . . ?
O1 K2 K1 47.24(2) 3_656 . ?
O1S K2 K1 47.38(3) . . ?
C4S K2 K1 171.90(5) . . ?
O2 K2 C6 86.66(4) 7_566 3_656 ?
O3 K2 C6 131.32(4) 2 3_656 ?
O2' K2 C6 113.9(2) . 3_656 ?
O2S K2 C6 109.64(10) . 3_656 ?
O1 K2 C6 50.69(4) 3_656 3_656 ?
O1S K2 C6 67.97(4) . 3_656 ?
C4S K2 C6 91.48(6) . 3_656 ?
K1 K2 C6 81.67(3) . 3_656 ?
C1S O1S K1 161.30(12) . . ?
C1S O1S K2 119.06(11) . . ?
K1 O1S K2 78.40(3) . . ?
O1S C1S N1S 124.55(17) . . ?
O1S C1S H1S 117.7 . . ?
N1S C1S H1S 117.7 . . ?
C1S N1S C3S 121.29(18) . . ?
C1S N1S C2S 119.53(16) . . ?
C3S N1S C2S 118.78(18) . . ?
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 . . ?
N1S C3S H3S1 109.5 . . ?
N1S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
N1S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C4S O2S K2 104.7(2) . . ?
O2S C4S N2S 128.9(3) . . ?
O2S C4S K2 54.9(2) . . ?
N2S C4S K2 155.8(3) . . ?
O2S C4S H4S 115.5 . . ?
N2S C4S H4S 115.5 . . ?
K2 C4S H4S 67.0 . . ?
C4S N2S C6S 121.7(3) . . ?
C4S N2S C5S 121.1(4) . . ?
C6S N2S C5S 117.1(4) . . ?
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 . . ?
C4' O2' K2 153.1(7) . . ?
O2' C4' N2' 129.3(7) . . ?
O2' C4' H4' 115.3 . . ?
N2' C4' H4' 115.3 . . ?
C4' N2' C5' 120.6(8) . . ?
C4' N2' C6' 119.7(6) . . ?
C5' N2' C6' 119.6(8) . . ?
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 . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
N2 C6 C7 N3 41.17(18) . . . . ?
K2 C6 C7 N3 -173.77(13) 3_646 . . . ?
N6 C18 C19 N7 -45.74(18) . . . . ?
O1 C5 N1 C4 -29.6(3) . . . . ?
N2 C5 N1 C4 154.65(16) . . . . ?
C3 C4 N1 C5 65.2(2) . . . . ?
C2 C4 N1 C5 -175.28(16) . . . . ?
C1 C4 N1 C5 -57.6(2) . . . . ?
O1 C5 N2 C6 -0.8(2) . . . . ?
N1 C5 N2 C6 174.58(14) . . . . ?
O1 C5 N2 Cu1 163.61(12) . . . . ?
N1 C5 N2 Cu1 -21.0(2) . . . . ?
C7 C6 N2 C5 131.68(15) . . . . ?
K2 C6 N2 C5 -28.48(15) 3_646 . . . ?
C7 C6 N2 Cu1 -35.45(15) . . . . ?
K2 C6 N2 Cu1 164.39(6) 3_646 . . . ?
O2 C8 N3 C7 0.8(2) . . . . ?
N4 C8 N3 C7 -177.20(14) . . . . ?
O2 C8 N3 Cu1 168.40(12) . . . . ?
N4 C8 N3 Cu1 -9.6(2) . . . . ?
C6 C7 N3 C8 141.03(15) . . . . ?
C6 C7 N3 Cu1 -28.47(16) . . . . ?
O2 C8 N4 C9 21.1(2) . . . . ?
N3 C8 N4 C9 -160.86(15) . . . . ?
C11 C9 N4 C8 -80.8(2) . . . . ?
C12 C9 N4 C8 160.83(17) . . . . ?
C10 C9 N4 C8 42.7(2) . . . . ?
O3 C17 N5 C16 -23.7(2) . . . . ?
N6 C17 N5 C16 159.54(16) . . . . ?
K1 C17 N5 C16 -73.3(2) 2 . . . ?
C14 C16 N5 C17 69.0(2) . . . . ?
C13 C16 N5 C17 -55.3(2) . . . . ?
C15 C16 N5 C17 -173.94(17) . . . . ?
O3 C17 N6 C18 4.3(2) . . . . ?
N5 C17 N6 C18 -179.12(14) . . . . ?
K1 C17 N6 C18 39.75(14) 2 . . . ?
O3 C17 N6 Cu1 159.18(12) . . . . ?
N5 C17 N6 Cu1 -24.2(2) . . . . ?
K1 C17 N6 Cu1 -165.36(9) 2 . . . ?
C19 C18 N6 C17 -171.45(14) . . . . ?
C19 C18 N6 Cu1 29.32(16) . . . . ?
O4 C20 N7 C19 7.8(2) . . . . ?
N8 C20 N7 C19 -170.93(14) . . . . ?
O4 C20 N7 Cu1 154.34(14) . . . . ?
N8 C20 N7 Cu1 -24.4(2) . . . . ?
C18 C19 N7 C20 -166.06(14) . . . . ?
C18 C19 N7 Cu1 40.62(16) . . . . ?
O4 C20 N8 C21 26.6(3) . . . . ?
N7 C20 N8 C21 -154.57(17) . . . . ?
C22 C21 N8 C20 -77.0(2) . . . . ?
C23 C21 N8 C20 47.1(2) . . . . ?
C24 C21 N8 C20 164.94(19) . . . . ?
N2 C5 O1 K1 -89.8(3) . . . 3_646 ?
N1 C5 O1 K1 95.1(2) . . . 3_646 ?
N2 C5 O1 K2 45.5(2) . . . 3_646 ?
N1 C5 O1 K2 -129.70(13) . . . 3_646 ?
N3 C8 O2 K2 -126.0(3) . . . 7_565 ?
N4 C8 O2 K2 51.8(4) . . . 7_565 ?
N6 C17 O3 K2 -143.2(2) . . . 2 ?
N5 C17 O3 K2 40.4(3) . . . 2 ?
K1 C17 O3 K2 156.3(3) 2 . . 2 ?
N6 C17 O3 K1 60.50(19) . . . 2 ?
N5 C17 O3 K1 -115.92(14) . . . 2 ?
N7 C20 O4 K1 118.2(4) . . . . ?
N8 C20 O4 K1 -63.1(5) . . . . ?
K1 O1S C1S N1S -22.4(5) . . . . ?
K2 O1S C1S N1S 135.09(16) . . . . ?
O1S C1S N1S C3S -174.6(2) . . . . ?
O1S C1S N1S C2S -1.9(3) . . . . ?
K2 O2S C4S N2S 149.9(3) . . . . ?
O2S C4S N2S C6S -176.8(4) . . . . ?
K2 C4S N2S C6S -87.1(7) . . . . ?
O2S C4S N2S C5S 5.6(7) . . . . ?
K2 C4S N2S C5S 95.3(7) . . . . ?
K2 O2' C4' N2' -29(2) . . . . ?
O2' C4' N2' C5' 179.6(11) . . . . ?
O2' C4' N2' C6' 3.4(14) . . . . ?
 
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 
N1 H1 N7  0.85(2) 2.63(2) 3.367(2) 147(2) .
N4 H4 N6  0.82(2) 2.28(2) 3.068(2) 160.0(19) .
N5 H5 N3  0.82(2) 2.30(2) 3.073(2) 158.8(19) .
N8 H8 N2  0.85(2) 2.23(2) 3.041(2) 161(2) .
 
_refine_diff_density_max    0.636
_refine_diff_density_min   -0.415
_refine_diff_density_rms    0.060



