#------------------------------------------------------------------------------
#$Date: 2023-12-21 16:16:38 +0200 (Thu, 21 Dec 2023) $
#$Revision: 288473 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/14/4131483.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_4131483
loop_
_publ_author_name
'Neisen, Benjamin D.'
'Gagnon, Nicole L.'
'Dhar, Debanjan'
'Spaeth, Andrew D.'
'Tolman, William B.'
_publ_section_title
;
 Formally Copper(III)-Alkylperoxo Complexes as Models of Possible
 Intermediates in Monooxygenase Enzymes.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10220
_journal_page_last               10223
_journal_paper_doi               10.1021/jacs.7b05754
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         0.5(C35H46CuN3O4,0.5(O1),0.5(C8H20N)
_chemical_formula_sum            'C21.5 H33 Cu0.5 N2 O2.5'
_chemical_formula_weight         391.27
_chemical_name_common            '[LCu(OOtBu)][NEt4]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.8830(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9539(2)
_cell_length_b                   13.0791(2)
_cell_length_c                   15.0451(3)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      148.823
_cell_measurement_theta_min      6.759
_cell_volume                     2152.74(7)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'APEX III Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    Shelxt
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Photon 100 CMOS'
_diffrn_measurement_method       '\ f and \ w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            47274
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.621
_diffrn_reflns_theta_min         3.379
_diffrn_source                   micro
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_description       block
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.7538
_exptl_transmission_factor_min   0.6421
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1004P)²+0.9947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1626
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3814
_reflns_number_total             4409
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b05754_si_003.cif
_cod_data_source_block           16213final_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '__diffrn_source' was replaced with '_diffrn_source'.

Automatic conversion script
Id: cif_correct_tags 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_original_formula_sum        'C21.50 H33 Cu0.50 N2 O2.50'
_cod_database_code               4131483
_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.
;
_vrf_plat430_alert_2_a
; 
PROBLEM: Short Inter D...A Contact O4 .. O4 .. 1.97 Ang.
RESPONSE: O4 is a ha  
PROBLEM: Atom C13 has ADP max/min Ratio ..... 3.3 prolat
RESPONSE: C13 is a methyl carbon off of an isopropyl group with long ellipsoid most likely due to a wagging motion of methyl group.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
O1 O 0.7480(6) 0.1551(3) 0.2191(3) 0.0781(16) Uani 0.5 1 d . . P A -1
O2 O 0.7541(5) 0.0901(4) 0.2945(3) 0.0685(11) Uani 0.5 1 d . . P A -1
C24 C 0.6323(10) -0.0366(7) 0.2112(8) 0.100(3) Uani 0.5 1 d . . P A -1
H5A H 0.6290 -0.1083 0.1923 0.151 Uiso 0.5 1 calc R U P A -1
H5B H 0.6159 0.0078 0.1595 0.151 Uiso 0.5 1 calc R U P A -1
H5C H 0.5707 -0.0245 0.2551 0.151 Uiso 0.5 1 calc R U P A -1
C22 C 0.8491(11) -0.0435(6) 0.2111(9) 0.106(4) Uani 0.5 1 d . . P A -1
H6A H 0.8539 -0.0076 0.1542 0.159 Uiso 0.5 1 calc R U P A -1
H6B H 0.8462 -0.1174 0.2006 0.159 Uiso 0.5 1 calc R U P A -1
H6C H 0.9213 -0.0268 0.2496 0.159 Uiso 0.5 1 calc R U P A -1
C23 C 0.7501(10) -0.0695(5) 0.3498(5) 0.086(2) Uani 0.5 1 d . . P A -1
H8A H 0.6735 -0.0534 0.3778 0.130 Uiso 0.5 1 calc R U P A -1
H8B H 0.8192 -0.0436 0.3871 0.130 Uiso 0.5 1 calc R U P A -1
H8C H 0.7576 -0.1438 0.3433 0.130 Uiso 0.5 1 calc R U P A -1
Cu01 Cu 0.7500 0.29234(3) 0.2500 0.03741(17) Uani 1 2 d S T P . .
C1 C 0.7500 0.6469(2) 0.2500 0.0501(8) Uani 1 2 d S T P . .
H1 H 0.7500 0.7195 0.2500 0.060 Uiso 1 2 calc R U P . .
N1 N 0.74184(16) 0.31975(15) 0.38084(13) 0.0392(4) Uani 1 1 d . . . . .
C3 C 0.74424(18) 0.48836(16) 0.32719(14) 0.0360(4) Uani 1 1 d . . . . .
C2 C 0.7435(2) 0.59470(18) 0.32988(16) 0.0448(5) Uani 1 1 d . . . . .
H2 H 0.7387 0.6304 0.3846 0.054 Uiso 1 1 calc R U . . .
O3 O 0.7316(2) 0.45289(15) 0.48170(12) 0.0563(5) Uani 1 1 d . . . . .
N2 N 0.7500 0.43998(18) 0.2500 0.0331(5) Uani 1 2 d S T P A .
C4 C 0.73872(19) 0.41670(18) 0.40592(15) 0.0404(5) Uani 1 1 d . . . . .
N3 N 0.2500 0.5921(3) 0.2500 0.0520(7) Uani 1 2 d S T P . .
C6 C 0.6283(2) 0.20290(17) 0.47327(16) 0.0432(5) Uani 1 1 d . . . . .
C5 C 0.7401(2) 0.24189(18) 0.44743(15) 0.0401(5) Uani 1 1 d . . . . .
C7 C 0.6305(3) 0.1241(2) 0.53587(18) 0.0515(6) Uani 1 1 d . . . . .
H7 H 0.5556 0.0967 0.5546 0.062 Uiso 1 1 calc R U . . .
C8 C 0.7394(3) 0.0853(2) 0.57091(19) 0.0573(6) Uani 1 1 d . . . . .
H8 H 0.7393 0.0323 0.6141 0.069 Uiso 1 1 calc R U . . .
C9 C 0.8490(3) 0.1235(2) 0.54337(19) 0.0561(6) Uani 1 1 d . . . . .
H9 H 0.9238 0.0963 0.5679 0.067 Uiso 1 1 calc R U . . .
C21 C 0.7500 -0.0147(4) 0.2500 0.0920(19) Uani 1 2 d S T P . .
O4 O 0.4811(9) 0.5173(9) 0.4370(6) 0.134(3) Uani 0.5 1 d . . P . .
C16 C 1.0253(4) 0.3251(4) 0.5045(3) 0.0862(11) Uani 1 1 d . . . . .
H00A H 1.0491 0.2974 0.5633 0.129 Uiso 1 1 calc R U . . .
H00C H 0.9643 0.3791 0.5106 0.129 Uiso 1 1 calc R U . . .
H16 H 1.0974 0.3535 0.4773 0.129 Uiso 1 1 calc R U . . .
C15 C 1.0631(4) 0.1548(4) 0.4307(5) 0.1116(18) Uani 1 1 d . . . . .
H00J H 1.0881 0.1232 0.4877 0.167 Uiso 1 1 calc R U . . .
H00K H 1.1350 0.1831 0.4032 0.167 Uiso 1 1 calc R U . . .
H00L H 1.0248 0.1031 0.3911 0.167 Uiso 1 1 calc R U . . .
C14 C 0.9715(2) 0.2405(2) 0.4460(2) 0.0581(7) Uani 1 1 d . . . . .
H14 H 0.9512 0.2719 0.3865 0.070 Uiso 1 1 calc R U . . .
C13 C 0.4184(6) 0.2699(9) 0.4960(4) 0.193(5) Uani 1 1 d . . . . .
H00P H 0.4091 0.2128 0.5372 0.289 Uiso 1 1 calc R U . . .
H00Q H 0.3396 0.2845 0.4649 0.289 Uiso 1 1 calc R U . . .
H13 H 0.4465 0.3306 0.5294 0.289 Uiso 1 1 calc R U . . .
C12 C 0.4556(5) 0.1723(4) 0.3617(5) 0.128(3) Uani 1 1 d . . . . .
H00M H 0.4304 0.1085 0.3896 0.192 Uiso 1 1 calc R U . . .
H00N H 0.5174 0.1575 0.3187 0.192 Uiso 1 1 calc R U . . .
H00O H 0.3844 0.2044 0.3310 0.192 Uiso 1 1 calc R U . . .
C11 C 0.5079(2) 0.2431(2) 0.43136(19) 0.0514(6) Uani 1 1 d . . . . .
H11 H 0.5279 0.3079 0.4000 0.062 Uiso 1 1 calc R U . . .
C10 C 0.8513(2) 0.20137(19) 0.48009(18) 0.0472(5) Uani 1 1 d . . . . .
C18A C 0.0875(10) 0.4538(9) 0.2665(7) 0.091(4) Uani 0.837(7) 1 d . . P B 1
H2AA H 0.0390 0.4894 0.2195 0.137 Uiso 0.837(7) 1 calc R U P B 1
H2AB H 0.0330 0.4265 0.3104 0.137 Uiso 0.837(7) 1 calc R U P B 1
H2AC H 0.1326 0.3976 0.2404 0.137 Uiso 0.837(7) 1 calc R U P B 1
C19A C 0.1664(3) 0.6594(3) 0.1897(2) 0.0590(10) Uani 0.837(7) 1 d . . P B 1
H3AA H 0.2181 0.6999 0.1506 0.071 Uiso 0.837(7) 1 calc R U P B 1
H3AB H 0.1142 0.6143 0.1510 0.071 Uiso 0.837(7) 1 calc R U P B 1
C20A C 0.0857(6) 0.7313(6) 0.2368(5) 0.0793(18) Uani 0.837(7) 1 d . . P B 1
H4AA H 0.0362 0.7709 0.1930 0.119 Uiso 0.837(7) 1 calc R U P B 1
H4AB H 0.1361 0.7779 0.2741 0.119 Uiso 0.837(7) 1 calc R U P B 1
H4AC H 0.0318 0.6923 0.2743 0.119 Uiso 0.837(7) 1 calc R U P B 1
C17A C 0.1767(3) 0.5280(3) 0.3116(2) 0.0643(10) Uani 0.837(7) 1 d . . P B 1
H1AA H 0.1306 0.5745 0.3495 0.077 Uiso 0.837(7) 1 calc R U P B 1
H1AB H 0.2343 0.4887 0.3512 0.077 Uiso 0.837(7) 1 calc R U P B 1
C17B C 0.3376(18) 0.5243(18) 0.3083(13) 0.067(6) Uani 0.163(7) 1 d . . P B 2
H1BA H 0.3874 0.5691 0.3489 0.080 Uiso 0.163(7) 1 calc R U P B 2
H1BB H 0.2881 0.4796 0.3455 0.080 Uiso 0.163(7) 1 calc R U P B 2
C19B C 0.3196(17) 0.6548(16) 0.1856(11) 0.057(5) Uani 0.163(7) 1 d . . P B 2
H3BA H 0.3568 0.6073 0.1434 0.069 Uiso 0.163(7) 1 calc R U P B 2
H3BB H 0.2601 0.6977 0.1507 0.069 Uiso 0.163(7) 1 calc R U P B 2
C18B C 0.422(4) 0.459(2) 0.258(3) 0.058(8) Uani 0.163(7) 1 d . . P B 2
H2BA H 0.3752 0.4233 0.2103 0.087 Uiso 0.163(7) 1 calc R U P B 2
H2BB H 0.4606 0.4085 0.2988 0.087 Uiso 0.163(7) 1 calc R U P B 2
H2BC H 0.4846 0.5017 0.2330 0.087 Uiso 0.163(7) 1 calc R U P B 2
C20B C 0.416(3) 0.722(3) 0.223(2) 0.077(9) Uani 0.163(7) 1 d . . P B 2
H4BA H 0.4713 0.6824 0.2637 0.115 Uiso 0.163(7) 1 calc R U P B 2
H4BB H 0.3797 0.7777 0.2562 0.115 Uiso 0.163(7) 1 calc R U P B 2
H4BC H 0.4630 0.7503 0.1751 0.115 Uiso 0.163(7) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
O2 O1 Cu01 112.4(3) . .
O1 O2 C21 100.9(3) . .
C21 C24 H5A 109.5 . .
C21 C24 H5B 109.5 . .
H5A C24 H5B 109.5 . .
C21 C24 H5C 109.5 . .
H5A C24 H5C 109.5 . .
H5B C24 H5C 109.5 . .
C21 C22 H6A 109.5 . .
C21 C22 H6B 109.5 . .
H6A C22 H6B 109.5 . .
C21 C22 H6C 109.5 . .
H6A C22 H6C 109.5 . .
H6B C22 H6C 109.5 . .
C21 C23 H8A 109.5 . .
C21 C23 H8B 109.5 . .
H8A C23 H8B 109.5 . .
C21 C23 H8C 109.5 . .
H8A C23 H8C 109.5 . .
H8B C23 H8C 109.5 . .
O1 Cu01 N2 165.48(13) . .
O1 Cu01 N1 114.74(14) . .
N2 Cu01 N1 79.71(6) . .
O1 Cu01 N1 85.83(14) . 2_655
N2 Cu01 N1 79.71(6) . 2_655
N1 Cu01 N1 159.42(11) . 2_655
C2 C1 C2 121.0(3) . 2_655
C2 C1 H1 119.5 . .
C2 C1 H1 119.5 2_655 .
C4 N1 C5 118.77(19) . .
C4 N1 Cu01 116.98(15) . .
C5 N1 Cu01 124.25(15) . .
N2 C3 C2 120.2(2) . .
N2 C3 C4 113.27(19) . .
C2 C3 C4 126.5(2) . .
C1 C2 C3 117.8(2) . .
C1 C2 H2 121.1 . .
C3 C2 H2 121.1 . .
C3 N2 C3 123.0(3) 2_655 .
C3 N2 Cu01 118.48(13) 2_655 .
C3 N2 Cu01 118.48(13) . .
O3 C4 N1 129.1(2) . .
O3 C4 C3 119.3(2) . .
N1 C4 C3 111.55(19) . .
C19B N3 C19B 114.0(15) 2 .
C17A N3 C17A 112.5(4) 2 .
C17A N3 C19A 111.20(19) 2 2
C17A N3 C19A 106.0(2) . 2
C17A N3 C19A 106.0(2) 2 .
C17A N3 C19A 111.21(19) . .
C19A N3 C19A 110.0(4) 2 .
C19B N3 C17B 105.5(11) 2 .
C19B N3 C17B 110.9(10) . .
C19B N3 C17B 110.9(10) 2 2
C19B N3 C17B 105.5(11) . 2
C17B N3 C17B 110.0(17) . 2
C7 C6 C5 118.1(2) . .
C7 C6 C11 121.2(2) . .
C5 C6 C11 120.7(2) . .
C10 C5 C6 121.6(2) . .
C10 C5 N1 118.4(2) . .
C6 C5 N1 119.8(2) . .
C8 C7 C6 121.0(2) . .
C8 C7 H7 119.5 . .
C6 C7 H7 119.5 . .
C7 C8 C9 120.1(2) . .
C7 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
C8 C9 C10 120.9(2) . .
C8 C9 H9 119.5 . .
C10 C9 H9 119.5 . .
C22 C21 C24 120.9(7) . .
C22 C21 O2 116.5(6) . .
C24 C21 O2 111.7(5) . .
C22 C21 C23 108.4(7) . .
C24 C21 C23 104.1(6) . .
O2 C21 C23 89.6(3) . .
C14 C16 H00A 109.5 . .
C14 C16 H00C 109.5 . .
H00A C16 H00C 109.5 . .
C14 C16 H16 109.5 . .
H00A C16 H16 109.5 . .
H00C C16 H16 109.5 . .
C14 C15 H00J 109.5 . .
C14 C15 H00K 109.5 . .
H00J C15 H00K 109.5 . .
C14 C15 H00L 109.5 . .
H00J C15 H00L 109.5 . .
H00K C15 H00L 109.5 . .
C16 C14 C10 111.6(3) . .
C16 C14 C15 112.6(3) . .
C10 C14 C15 112.8(3) . .
C16 C14 H14 106.4 . .
C10 C14 H14 106.4 . .
C15 C14 H14 106.4 . .
C11 C13 H00P 109.5 . .
C11 C13 H00Q 109.5 . .
H00P C13 H00Q 109.5 . .
C11 C13 H13 109.5 . .
H00P C13 H13 109.5 . .
H00Q C13 H13 109.5 . .
C11 C12 H00M 109.5 . .
C11 C12 H00N 109.5 . .
H00M C12 H00N 109.5 . .
C11 C12 H00O 109.5 . .
H00M C12 H00O 109.5 . .
H00N C12 H00O 109.5 . .
C13 C11 C12 111.8(5) . .
C13 C11 C6 113.8(3) . .
C12 C11 C6 111.7(3) . .
C13 C11 H11 106.3 . .
C12 C11 H11 106.3 . .
C6 C11 H11 106.3 . .
C5 C10 C9 118.2(2) . .
C5 C10 C14 120.5(2) . .
C9 C10 C14 121.4(2) . .
C17A C18A H2AA 109.5 . .
C17A C18A H2AB 109.5 . .
H2AA C18A H2AB 109.5 . .
C17A C18A H2AC 109.5 . .
H2AA C18A H2AC 109.5 . .
H2AB C18A H2AC 109.5 . .
C20A C19A N3 115.5(3) . .
C20A C19A H3AA 108.4 . .
N3 C19A H3AA 108.4 . .
C20A C19A H3AB 108.4 . .
N3 C19A H3AB 108.4 . .
H3AA C19A H3AB 107.5 . .
C19A C20A H4AA 109.5 . .
C19A C20A H4AB 109.5 . .
H4AA C20A H4AB 109.5 . .
C19A C20A H4AC 109.5 . .
H4AA C20A H4AC 109.5 . .
H4AB C20A H4AC 109.5 . .
N3 C17A C18A 115.6(5) . .
N3 C17A H1AA 108.4 . .
C18A C17A H1AA 108.4 . .
N3 C17A H1AB 108.4 . .
C18A C17A H1AB 108.4 . .
H1AA C17A H1AB 107.4 . .
C18B C17B N3 115(2) . .
C18B C17B H1BA 108.5 . .
N3 C17B H1BA 108.5 . .
C18B C17B H1BB 108.5 . .
N3 C17B H1BB 108.5 . .
H1BA C17B H1BB 107.5 . .
C20B C19B N3 117.1(16) . .
C20B C19B H3BA 108.0 . .
N3 C19B H3BA 108.0 . .
C20B C19B H3BB 108.0 . .
N3 C19B H3BB 108.0 . .
H3BA C19B H3BB 107.3 . .
C17B C18B H2BA 109.5 . .
C17B C18B H2BB 109.5 . .
H2BA C18B H2BB 109.5 . .
C17B C18B H2BC 109.5 . .
H2BA C18B H2BC 109.5 . .
H2BB C18B H2BC 109.5 . .
C19B C20B H4BA 109.5 . .
C19B C20B H4BB 109.5 . .
H4BA C20B H4BB 109.5 . .
C19B C20B H4BC 109.5 . .
H4BA C20B H4BC 109.5 . .
H4BB C20B H4BC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 O2 1.416(6) .
O1 Cu01 1.855(4) .
O2 C21 1.524(6) .
C24 C21 1.417(10) .
C24 H5A 0.9800 .
C24 H5B 0.9800 .
C24 H5C 0.9800 .
C22 C21 1.314(9) .
C22 H6A 0.9800 .
C22 H6B 0.9800 .
C22 H6C 0.9800 .
C23 C21 1.664(8) .
C23 H8A 0.9800 .
C23 H8B 0.9800 .
C23 H8C 0.9800 .
Cu01 N2 1.931(2) .
Cu01 N1 2.0073(19) .
Cu01 N1 2.0074(19) 2_655
C1 C2 1.387(3) .
C1 C2 1.387(3) 2_655
C1 H1 0.9500 .
N1 C4 1.324(3) .
N1 C5 1.429(3) .
C3 N2 1.327(2) .
C3 C2 1.391(3) .
C3 C4 1.514(3) .
C2 H2 0.9500 .
O3 C4 1.241(3) .
N2 C3 1.327(2) 2_655
N3 C19B 1.506(18) 2
N3 C19B 1.506(18) .
N3 C17A 1.510(4) 2
N3 C17A 1.510(4) .
N3 C19A 1.534(4) 2
N3 C19A 1.534(4) .
N3 C17B 1.55(2) .
N3 C17B 1.55(2) 2
C6 C7 1.396(3) .
C6 C5 1.399(3) .
C6 C11 1.527(4) .
C5 C10 1.395(3) .
C7 C8 1.376(4) .
C7 H7 0.9500 .
C8 C9 1.383(4) .
C8 H8 0.9500 .
C9 C10 1.395(4) .
C9 H9 0.9500 .
C16 C14 1.513(5) .
C16 H00A 0.9800 .
C16 H00C 0.9800 .
C16 H16 0.9800 .
C15 C14 1.531(5) .
C15 H00J 0.9800 .
C15 H00K 0.9800 .
C15 H00L 0.9800 .
C14 C10 1.524(4) .
C14 H14 1.0000 .
C13 C11 1.458(6) .
C13 H00P 0.9800 .
C13 H00Q 0.9800 .
C13 H13 0.9800 .
C12 C11 1.491(6) .
C12 H00M 0.9800 .
C12 H00N 0.9800 .
C12 H00O 0.9800 .
C11 H11 1.0000 .
C18A C17A 1.513(11) .
C18A H2AA 0.9800 .
C18A H2AB 0.9800 .
C18A H2AC 0.9800 .
C19A C20A 1.494(8) .
C19A H3AA 0.9900 .
C19A H3AB 0.9900 .
C20A H4AA 0.9800 .
C20A H4AB 0.9800 .
C20A H4AC 0.9800 .
C17A H1AA 0.9900 .
C17A H1AB 0.9900 .
C17B C18B 1.49(5) .
C17B H1BA 0.9900 .
C17B H1BB 0.9900 .
C19B C20B 1.47(4) .
C19B H3BA 0.9900 .
C19B H3BB 0.9900 .
C18B H2BA 0.9800 .
C18B H2BB 0.9800 .
C18B H2BC 0.9800 .
C20B H4BA 0.9800 .
C20B H4BB 0.9800 .
C20B H4BC 0.9800 .
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2023-12-21T16:14:46+02:00
;
 Split data item '_shelx_hkl_checksum' into two separate data items
 '_shelx_hkl_checksum' and '_vrf_plat430_alert_2_a'. This modification resulted
 in a correct checksum value.
;
