#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:07:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179094 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/56/4305638.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_4305638
loop_
_publ_author_name
'Debabrata Maiti'
'Amy A. Narducci Sarjeant'
'Kenneth D. Karlin'
_publ_section_title
;
Copper-Hydroperoxo-Mediated N-Debenzylation Chemistry Mimicking Aspects
of Copper Monooxygenases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8736
_journal_page_last               8747
_journal_paper_doi               10.1021/ic800617m
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C25 H25 Cl Cu N5, Cl O4'
_chemical_formula_sum            'C25 H25 Cl2 Cu N5 O4'
_chemical_formula_weight         593.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Sun Oct 22 20:45:19 2006'
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.770(18)
_cell_angle_beta                 99.069(14)
_cell_angle_gamma                96.311(19)
_cell_formula_units_Z            2
_cell_length_a                   10.383(2)
_cell_length_b                   11.130(3)
_cell_length_c                   11.6334(15)
_cell_measurement_reflns_used    7497
_cell_measurement_theta_max      28.4975
_cell_measurement_theta_min      3.8908
_cell_volume                     1229.9(5)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'Oxford Diffraction CrysAlis CCD'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED'
_computing_molecular_graphics    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_publication_material  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_refinement  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_solution    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean 15.9890
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      'see scan set'
_diffrn_measurement_device       Kappa
_diffrn_measurement_device_type  Xcalibur3
_diffrn_measurement_method       ' omega scans'
_diffrn_orient_matrix_UB_11      -0.0192497334
_diffrn_orient_matrix_UB_12      0.0055162196
_diffrn_orient_matrix_UB_13      -0.0589953100
_diffrn_orient_matrix_UB_21      -0.0673047827
_diffrn_orient_matrix_UB_22      -0.0066572398
_diffrn_orient_matrix_UB_23      0.0056812468
_diffrn_orient_matrix_UB_31      0.0075358157
_diffrn_orient_matrix_UB_32      0.0682026949
_diffrn_orient_matrix_UB_33      0.0296868956
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15972
_diffrn_reflns_resolution_max    0.76
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         3.90
_diffrn_source_current           40
_diffrn_source_power             2
_diffrn_source_voltage           50
_diffrn_standards_interval_count 2
_diffrn_standards_interval_time  50
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.5346
_exptl_crystal_size_mid          0.1156
_exptl_crystal_size_min          0.0722
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0428P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                4074
_reflns_number_total             5824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800617m-file002_2.cif
_cod_data_source_block           x0302
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4305638
#BEGIN Tags that were not found in dictionaries:
_audit_creation_method_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_data_collection_reference
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_cell_refinment_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_data_reduction_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_cell_measurement_resolution_max 0.74
_jhu_your_name_here              'Dr. Amy A Sarjeant'
_jhu_your_lab_here               'NCB 240'
_jhu_your_phone_number_here      x6-8569
_jhu_your_email_here             xray@jhu.edu
_jhu_institutional_source        'Karlin Lab'
_jhu_submitting_scientist        'Debabrata Maiti'
_jhu_scientist_phone             x6-6557
_jhu_scientist_email             dmaiti1@jhu.edu
_jhu_identifying_number          x0302
_jhu_xray_labbook                II-34
_jhu_crystalization_labbook
;
;
_jhu_crystalization_solvent
;
;
_jhu_crystalization_method       'Vapor Diffusion'
_jhu_diffraction_detector_distance 50
_jhu_quality_factor              1
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.99260(3) 0.32484(3) 0.47799(2) 0.01582(9) Uani 1 1 d . . .
Cl1 Cl 0.82904(5) 0.43231(5) 0.53143(5) 0.01901(13) Uani 1 1 d . . .
N1 N 1.09767(18) 0.37385(17) 0.65046(17) 0.0157(4) Uani 1 1 d . . .
N2 N 1.15296(17) 0.24096(17) 0.43305(16) 0.0142(4) Uani 1 1 d . . .
N3 N 0.93936(18) 0.27889(17) 0.29345(17) 0.0154(4) Uani 1 1 d . . .
N4 N 0.89539(18) 0.10026(17) 0.42109(17) 0.0157(4) Uani 1 1 d . . .
N5 N 0.6764(2) 0.1031(2) 0.43178(19) 0.0189(5) Uani 1 1 d . . .
H5N H 0.705(3) 0.162(2) 0.483(2) 0.018(8) Uiso 1 1 d . . .
C1 C 1.0535(2) 0.4183(2) 0.7576(2) 0.0191(5) Uani 1 1 d . . .
H1A H 0.9619 0.4213 0.7536 0.023 Uiso 1 1 calc R . .
C2 C 1.1379(2) 0.4592(2) 0.8726(2) 0.0222(5) Uani 1 1 d . . .
H2A H 1.1047 0.4901 0.9468 0.027 Uiso 1 1 calc R . .
C3 C 1.2709(2) 0.4552(2) 0.8792(2) 0.0215(5) Uani 1 1 d . . .
H3A H 1.3307 0.4859 0.9579 0.026 Uiso 1 1 calc R . .
C4 C 1.3165(2) 0.4059(2) 0.7697(2) 0.0186(5) Uani 1 1 d . . .
H4A H 1.4072 0.3990 0.7722 0.022 Uiso 1 1 calc R . .
C5 C 1.2273(2) 0.3668(2) 0.6567(2) 0.0161(5) Uani 1 1 d . . .
C6 C 1.2697(2) 0.3177(2) 0.5330(2) 0.0169(5) Uani 1 1 d . . .
H6A H 1.3089 0.3919 0.5136 0.020 Uiso 1 1 calc R . .
H6B H 1.3377 0.2628 0.5378 0.020 Uiso 1 1 calc R . .
C7 C 1.1649(2) 0.2422(2) 0.3079(2) 0.0184(5) Uani 1 1 d . . .
H7A H 1.2072 0.1688 0.2652 0.022 Uiso 1 1 calc R . .
H7B H 1.2222 0.3237 0.3177 0.022 Uiso 1 1 calc R . .
C8 C 1.0314(2) 0.2316(2) 0.2293(2) 0.0174(5) Uani 1 1 d . . .
C9 C 1.0048(2) 0.1828(2) 0.1007(2) 0.0242(6) Uani 1 1 d . . .
H9A H 1.0709 0.1499 0.0571 0.029 Uiso 1 1 calc R . .
C10 C 0.8806(3) 0.1819(2) 0.0353(2) 0.0282(6) Uani 1 1 d . . .
H10A H 0.8612 0.1498 -0.0535 0.034 Uiso 1 1 calc R . .
C11 C 0.7853(2) 0.2283(2) 0.1009(2) 0.0221(5) Uani 1 1 d . . .
H11A H 0.6990 0.2272 0.0583 0.027 Uiso 1 1 calc R . .
C12 C 0.8181(2) 0.2760(2) 0.2292(2) 0.0193(5) Uani 1 1 d . . .
H12A H 0.7529 0.3083 0.2745 0.023 Uiso 1 1 calc R . .
C13 C 1.1284(2) 0.1078(2) 0.4345(2) 0.0178(5) Uani 1 1 d . . .
H13A H 1.1434 0.1119 0.5220 0.021 Uiso 1 1 calc R . .
H13B H 1.1919 0.0574 0.3929 0.021 Uiso 1 1 calc R . .
C14 C 0.9894(2) 0.0401(2) 0.3690(2) 0.0166(5) Uani 1 1 d . . .
C15 C 0.9615(2) -0.0719(2) 0.2659(2) 0.0193(5) Uani 1 1 d . . .
H15A H 1.0303 -0.1134 0.2337 0.023 Uiso 1 1 calc R . .
C16 C 0.8288(2) -0.1226(2) 0.2100(2) 0.0211(5) Uani 1 1 d . . .
H16A H 0.8062 -0.1980 0.1361 0.025 Uiso 1 1 calc R . .
C17 C 0.7309(2) -0.0654(2) 0.2599(2) 0.0176(5) Uani 1 1 d . . .
H17A H 0.6403 -0.0999 0.2217 0.021 Uiso 1 1 calc R . .
C18 C 0.7673(2) 0.0466(2) 0.3700(2) 0.0152(5) Uani 1 1 d . . .
C19 C 0.5349(2) 0.0736(2) 0.3848(2) 0.0193(5) Uani 1 1 d . . .
H19A H 0.4901 0.1017 0.4560 0.023 Uiso 1 1 calc R . .
H19B H 0.5075 -0.0215 0.3427 0.023 Uiso 1 1 calc R . .
C20 C 0.4900(2) 0.1385(2) 0.2938(2) 0.0201(5) Uani 1 1 d . . .
C21 C 0.4337(2) 0.0664(3) 0.1693(2) 0.0260(6) Uani 1 1 d . . .
H21A H 0.4211 -0.0257 0.1402 0.031 Uiso 1 1 calc R . .
C22 C 0.3957(3) 0.1282(3) 0.0868(2) 0.0346(7) Uani 1 1 d . . .
H22A H 0.3592 0.0782 0.0014 0.041 Uiso 1 1 calc R . .
C23 C 0.4106(3) 0.2605(3) 0.1282(3) 0.0375(7) Uani 1 1 d . . .
H23A H 0.3835 0.3023 0.0718 0.045 Uiso 1 1 calc R . .
C24 C 0.4659(2) 0.3341(3) 0.2535(3) 0.0338(7) Uani 1 1 d . . .
H24A H 0.4768 0.4260 0.2824 0.041 Uiso 1 1 calc R . .
C25 C 0.5045(2) 0.2732(2) 0.3352(2) 0.0241(6) Uani 1 1 d . . .
H25A H 0.5413 0.3235 0.4205 0.029 Uiso 1 1 calc R . .
Cl2 Cl 0.66599(6) 0.29859(6) 0.77483(5) 0.02415(15) Uani 1 1 d . . .
O1 O 0.58992(16) 0.27205(17) 0.86004(15) 0.0298(4) Uani 1 1 d . . .
O2 O 0.7388(2) 0.42830(19) 0.82997(17) 0.0447(5) Uani 1 1 d . . .
O3 O 0.57786(17) 0.28465(18) 0.66115(15) 0.0317(4) Uani 1 1 d . . .
O4 O 0.7557(2) 0.2097(2) 0.74715(19) 0.0481(6) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-14.00 0.00 1.00 0.0294
11.00 2.00 -13.00 0.0407
-11.00 0.00 13.00 0.0326
-11.00 -1.00 -7.00 0.0380
-1.00 13.00 -13.00 0.2193
0.00 0.00 -15.00 0.0516
-1.00 12.00 5.00 0.2094
1.00 -13.00 13.00 0.1910
0.00 1.00 15.00 0.0489
-2.00 14.00 2.00 0.2359
14.00 1.00 -1.00 0.0281
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
N1 Cu1 N3 163.34(8) . . ?
N1 Cu1 N2 82.05(7) . . ?
N3 Cu1 N2 83.47(7) . . ?
N1 Cu1 Cl1 96.36(6) . . ?
N3 Cu1 Cl1 97.40(6) . . ?
N2 Cu1 Cl1 175.17(5) . . ?
N1 Cu1 N4 104.26(7) . . ?
N3 Cu1 N4 81.42(7) . . ?
N2 Cu1 N4 80.78(7) . . ?
Cl1 Cu1 N4 104.04(5) . . ?
C5 N1 C1 118.92(19) . . ?
C5 N1 Cu1 114.27(15) . . ?
C1 N1 Cu1 126.72(15) . . ?
C13 N2 C7 112.55(17) . . ?
C13 N2 C6 108.89(16) . . ?
C7 N2 C6 113.35(17) . . ?
C13 N2 Cu1 107.50(13) . . ?
C7 N2 Cu1 107.19(12) . . ?
C6 N2 Cu1 107.05(13) . . ?
C8 N3 C12 118.7(2) . . ?
C8 N3 Cu1 114.39(15) . . ?
C12 N3 Cu1 126.37(16) . . ?
C18 N4 C14 118.38(19) . . ?
C18 N4 Cu1 126.37(14) . . ?
C14 N4 Cu1 101.09(14) . . ?
C18 N5 C19 125.4(2) . . ?
C18 N5 H5N 113(2) . . ?
C19 N5 H5N 119(2) . . ?
N1 C1 C2 121.6(2) . . ?
N1 C1 H1A 119.2 . . ?
C2 C1 H1A 119.2 . . ?
C1 C2 C3 119.6(2) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 H2A 120.2 . . ?
C2 C3 C4 119.2(2) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C5 C4 C3 118.7(2) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
N1 C5 C4 121.9(2) . . ?
N1 C5 C6 115.90(19) . . ?
C4 C5 C6 122.2(2) . . ?
N2 C6 C5 109.54(18) . . ?
N2 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
N2 C7 C8 111.21(18) . . ?
N2 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N3 C8 C9 121.5(2) . . ?
N3 C8 C7 115.25(19) . . ?
C9 C8 C7 123.2(2) . . ?
C8 C9 C10 119.5(2) . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 120.3 . . ?
C11 C10 C9 119.1(2) . . ?
C11 C10 H10A 120.5 . . ?
C9 C10 H10A 120.5 . . ?
C12 C11 C10 118.6(2) . . ?
C12 C11 H11A 120.7 . . ?
C10 C11 H11A 120.7 . . ?
N3 C12 C11 122.6(2) . . ?
N3 C12 H12A 118.7 . . ?
C11 C12 H12A 118.7 . . ?
N2 C13 C14 111.36(17) . . ?
N2 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
N2 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N4 C14 C15 123.5(2) . . ?
N4 C14 C13 113.71(19) . . ?
C15 C14 C13 122.8(2) . . ?
C14 C15 C16 117.5(2) . . ?
C14 C15 H15A 121.2 . . ?
C16 C15 H15A 121.2 . . ?
C17 C16 C15 120.8(2) . . ?
C17 C16 H16A 119.6 . . ?
C15 C16 H16A 119.6 . . ?
C16 C17 C18 118.4(2) . . ?
C16 C17 H17A 120.8 . . ?
C18 C17 H17A 120.8 . . ?
N4 C18 N5 116.5(2) . . ?
N4 C18 C17 121.2(2) . . ?
N5 C18 C17 122.3(2) . . ?
N5 C19 C20 113.04(19) . . ?
N5 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
N5 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C21 C20 C25 118.9(2) . . ?
C21 C20 C19 121.3(2) . . ?
C25 C20 C19 119.8(2) . . ?
C20 C21 C22 120.3(2) . . ?
C20 C21 H21A 119.8 . . ?
C22 C21 H21A 119.8 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22A 119.8 . . ?
C21 C22 H22A 119.8 . . ?
C22 C23 C24 119.8(2) . . ?
C22 C23 H23A 120.1 . . ?
C24 C23 H23A 120.1 . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C20 120.6(2) . . ?
C24 C25 H25A 119.7 . . ?
C20 C25 H25A 119.7 . . ?
O4 Cl2 O2 109.46(13) . . ?
O4 Cl2 O3 109.07(11) . . ?
O2 Cl2 O3 109.24(12) . . ?
O4 Cl2 O1 110.00(12) . . ?
O2 Cl2 O1 109.68(11) . . ?
O3 Cl2 O1 109.36(11) . . ?
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 N1 1.9880(18) . ?
Cu1 N3 1.9993(18) . ?
Cu1 N2 2.0503(18) . ?
Cu1 Cl1 2.2311(8) . ?
Cu1 N4 2.412(2) . ?
N1 C5 1.349(3) . ?
N1 C1 1.350(3) . ?
N2 C13 1.482(3) . ?
N2 C7 1.485(3) . ?
N2 C6 1.485(3) . ?
N3 C8 1.348(3) . ?
N3 C12 1.350(3) . ?
N4 C18 1.348(3) . ?
N4 C14 1.351(3) . ?
N5 C18 1.356(3) . ?
N5 C19 1.444(3) . ?
N5 H5N 0.71(2) . ?
C1 C2 1.376(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.377(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.386(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.511(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.505(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.377(3) . ?
C9 C10 1.387(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.383(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.374(3) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.503(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.370(3) . ?
C15 C16 1.393(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.362(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.415(3) . ?
C17 H17A 0.9500 . ?
C19 C20 1.515(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.389(3) . ?
C20 C25 1.393(3) . ?
C21 C22 1.391(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.369(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.396(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.378(3) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
Cl2 O4 1.4251(19) . ?
Cl2 O2 1.431(2) . ?
Cl2 O3 1.4348(17) . ?
Cl2 O1 1.4447(18) . ?
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
N3 Cu1 N1 C5 -11.7(3) . . . . ?
N2 Cu1 N1 C5 18.15(15) . . . . ?
Cl1 Cu1 N1 C5 -157.25(15) . . . . ?
N4 Cu1 N1 C5 96.48(16) . . . . ?
N3 Cu1 N1 C1 164.7(2) . . . . ?
N2 Cu1 N1 C1 -165.48(19) . . . . ?
Cl1 Cu1 N1 C1 19.12(18) . . . . ?
N4 Cu1 N1 C1 -87.16(18) . . . . ?
N1 Cu1 N2 C13 87.99(13) . . . . ?
N3 Cu1 N2 C13 -100.27(13) . . . . ?
Cl1 Cu1 N2 C13 159.0(6) . . . . ?
N4 Cu1 N2 C13 -17.95(12) . . . . ?
N1 Cu1 N2 C7 -150.78(14) . . . . ?
N3 Cu1 N2 C7 20.96(13) . . . . ?
Cl1 Cu1 N2 C7 -79.8(6) . . . . ?
N4 Cu1 N2 C7 103.28(14) . . . . ?
N1 Cu1 N2 C6 -28.86(14) . . . . ?
N3 Cu1 N2 C6 142.88(14) . . . . ?
Cl1 Cu1 N2 C6 42.2(7) . . . . ?
N4 Cu1 N2 C6 -134.80(14) . . . . ?
N1 Cu1 N3 C8 23.0(3) . . . . ?
N2 Cu1 N3 C8 -6.79(15) . . . . ?
Cl1 Cu1 N3 C8 168.42(15) . . . . ?
N4 Cu1 N3 C8 -88.41(16) . . . . ?
N1 Cu1 N3 C12 -165.7(2) . . . . ?
N2 Cu1 N3 C12 164.57(19) . . . . ?
Cl1 Cu1 N3 C12 -20.22(18) . . . . ?
N4 Cu1 N3 C12 82.95(18) . . . . ?
N1 Cu1 N4 C18 131.63(18) . . . . ?
N3 Cu1 N4 C18 -64.36(18) . . . . ?
N2 Cu1 N4 C18 -149.08(19) . . . . ?
Cl1 Cu1 N4 C18 31.18(18) . . . . ?
N1 Cu1 N4 C14 -90.13(14) . . . . ?
N3 Cu1 N4 C14 73.88(14) . . . . ?
N2 Cu1 N4 C14 -10.84(13) . . . . ?
Cl1 Cu1 N4 C14 169.43(12) . . . . ?
C5 N1 C1 C2 1.6(3) . . . . ?
Cu1 N1 C1 C2 -174.64(16) . . . . ?
N1 C1 C2 C3 0.0(3) . . . . ?
C1 C2 C3 C4 -2.1(3) . . . . ?
C2 C3 C4 C5 2.5(3) . . . . ?
C1 N1 C5 C4 -1.1(3) . . . . ?
Cu1 N1 C5 C4 175.54(16) . . . . ?
C1 N1 C5 C6 -179.28(18) . . . . ?
Cu1 N1 C5 C6 -2.6(2) . . . . ?
C3 C4 C5 N1 -0.9(3) . . . . ?
C3 C4 C5 C6 177.1(2) . . . . ?
C13 N2 C6 C5 -81.7(2) . . . . ?
C7 N2 C6 C5 152.24(18) . . . . ?
Cu1 N2 C6 C5 34.3(2) . . . . ?
N1 C5 C6 N2 -22.0(3) . . . . ?
C4 C5 C6 N2 159.83(19) . . . . ?
C13 N2 C7 C8 87.0(2) . . . . ?
C6 N2 C7 C8 -148.92(19) . . . . ?
Cu1 N2 C7 C8 -31.0(2) . . . . ?
C12 N3 C8 C9 1.0(3) . . . . ?
Cu1 N3 C8 C9 173.07(17) . . . . ?
C12 N3 C8 C7 178.24(19) . . . . ?
Cu1 N3 C8 C7 -9.7(2) . . . . ?
N2 C7 C8 N3 28.0(3) . . . . ?
N2 C7 C8 C9 -154.9(2) . . . . ?
N3 C8 C9 C10 -0.1(3) . . . . ?
C7 C8 C9 C10 -177.1(2) . . . . ?
C8 C9 C10 C11 -1.1(4) . . . . ?
C9 C10 C11 C12 1.2(4) . . . . ?
C8 N3 C12 C11 -0.8(3) . . . . ?
Cu1 N3 C12 C11 -171.87(17) . . . . ?
C10 C11 C12 N3 -0.3(3) . . . . ?
C7 N2 C13 C14 -73.0(2) . . . . ?
C6 N2 C13 C14 160.41(18) . . . . ?
Cu1 N2 C13 C14 44.8(2) . . . . ?
C18 N4 C14 C15 0.8(3) . . . . ?
Cu1 N4 C14 C15 -141.6(2) . . . . ?
C18 N4 C14 C13 -179.38(18) . . . . ?
Cu1 N4 C14 C13 38.2(2) . . . . ?
N2 C13 C14 N4 -60.5(3) . . . . ?
N2 C13 C14 C15 119.3(2) . . . . ?
N4 C14 C15 C16 2.5(3) . . . . ?
C13 C14 C15 C16 -177.2(2) . . . . ?
C14 C15 C16 C17 -2.8(3) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C14 N4 C18 N5 174.04(19) . . . . ?
Cu1 N4 C18 N5 -53.9(3) . . . . ?
C14 N4 C18 C17 -4.0(3) . . . . ?
Cu1 N4 C18 C17 128.06(18) . . . . ?
C19 N5 C18 N4 170.5(2) . . . . ?
C19 N5 C18 C17 -11.5(4) . . . . ?
C16 C17 C18 N4 3.6(3) . . . . ?
C16 C17 C18 N5 -174.2(2) . . . . ?
C18 N5 C19 C20 -79.5(3) . . . . ?
N5 C19 C20 C21 114.8(2) . . . . ?
N5 C19 C20 C25 -65.6(3) . . . . ?
C25 C20 C21 C22 1.7(4) . . . . ?
C19 C20 C21 C22 -178.7(2) . . . . ?
C20 C21 C22 C23 -1.5(4) . . . . ?
C21 C22 C23 C24 0.8(4) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C23 C24 C25 C20 0.6(4) . . . . ?
C21 C20 C25 C24 -1.2(4) . . . . ?
C19 C20 C25 C24 179.1(2) . . . . ?
#BEGIN Loops that were not found in dictionaries:
loop_
_diffrn_scan_number
_diffrn_scan_type
_diffrn_scan_start
_diffrn_scan_end
_diffrn_scan_width
_diffrn_scan_exptime
_diffrn_scan_omega
_diffrn_scan_theta
_diffrn_scan_kappa
_diffrn_scan_phi
_diffrn_scan_omega1
_diffrn_scan_theta1
_diffrn_scan_frames
1 omega -49.00 3.00 1.00 25.00 - 23.16 -75.00 0.00 0.00 0.00 52
2 omega -9.00 43.00 1.00 25.00 - 23.16 75.00 120.00 0.00 0.00 52
3 omega -30.00 18.00 1.00 25.00 - 23.16 -95.00 88.00 0.00 0.00 48
4 omega -9.00 43.00 1.00 25.00 - 23.16 75.00 240.00 0.00 0.00 52
5 omega 1.00 50.00 1.00 25.00 - 23.16 -45.00 120.00 0.00 0.00 49
6 omega -97.00 -47.00 1.00 25.00 - -23.93 -45.00 120.00 0.00 0.00 50
7 omega -44.00 7.00 1.00 25.00 - -23.93 -75.00 0.00 0.00 0.00 51
8 omega -51.00 -2.00 1.00 25.00 - -23.93 45.00 0.00 0.00 0.00 49
9 omega -96.00 -47.00 1.00 25.00 - -23.93 -75.00 120.00 0.00 0.00 49
10 omega -47.00 3.00 1.00 25.00 - -23.93 -45.00 120.00 0.00 0.00 50
11 omega -44.00 5.00 1.00 25.00 - -23.93 -75.00 240.00 0.00 0.00 49
12 omega -91.00 -47.00 1.00 25.00 - -23.93 -45.00 0.00 0.00 0.00 44
13 omega 2.00 49.00 1.00 25.00 - -23.93 45.00 240.00 0.00 0.00 47
14 omega -1.00 27.00 1.00 25.00 - -23.93 45.00 0.00 0.00 0.00 28
15 omega -80.00 -67.00 1.00 25.00 - -23.93 -45.00 240.00 0.00 0.00 13
#END Loops that were not found in dictionaries
