#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:36:45 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178877 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/06/4110621.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_4110621
loop_
_publ_author_name
'Sunita Thyagarajan'
'Narasimha N. Murthy'
'Amy A. Narducci Sarjeant'
'Kenneth D. Karlin'
'Steve E. Rokita'
_publ_section_title
;
 Selective DNA Strand Scission with Binuclear Copper Complexes:
 Implications for an Active Cu2-O2 Species
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7003
_journal_page_last               7008
_journal_paper_doi               10.1021/ja061014t
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C32 H48 Cl4 Cu2 N6 O20'
_chemical_formula_weight         1105.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Thu Dec 04 11:22:39 2003'
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.767(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.6989(11)
_cell_length_b                   13.5530(12)
_cell_length_c                   11.3397(10)
_cell_measurement_theta_max      32.9489
_cell_measurement_theta_min      3.9282
_cell_volume                     2284.4(3)
_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      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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      0.0086024433
_diffrn_orient_matrix_UB_12      -0.0165017392
_diffrn_orient_matrix_UB_13      0.0444784243
_diffrn_orient_matrix_UB_21      0.0262302439
_diffrn_orient_matrix_UB_22      -0.0446265612
_diffrn_orient_matrix_UB_23      -0.0092823343
_diffrn_orient_matrix_UB_31      0.0600187267
_diffrn_orient_matrix_UB_32      0.0217981151
_diffrn_orient_matrix_UB_33      0.0145798946
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16018
_diffrn_reflns_resolution_max    0.65
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         4.38
_diffrn_source_current           40
_diffrn_source_power             2
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.24398
_exptl_absorpt_correction_T_max  0.83183
_exptl_absorpt_correction_T_min  0.63552
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.10 beta (release 25.09.2003 CrysAlis171 VC++)
(compiled Sep 25 2003,17:01:25)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.30596
_exptl_crystal_size_mid          0.20284
_exptl_crystal_size_min          0.03718
_refine_diff_density_max         1.325
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         5636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0668P)²+11.9072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1709
_refine_ls_wR_factor_ref         0.1783
_reflns_number_gt                4396
_reflns_number_total             5636
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja061014tsi20060221_030110.cif
_cod_data_source_block           cc
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               4110621
#BEGIN Tags that were not found in dictionaries:
_audit_creation_method_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.10 beta (release 25.09.2003 CrysAlis171 VC++)
(compiled Sep 25 2003,17:01:25)
;
_computing_data_collection_reference
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.10 beta (release 25.09.2003 CrysAlis171 VC++)
(compiled Sep 25 2003,17:01:25)
;
_computing_cell_refinment_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.10 beta (release 25.09.2003 CrysAlis171 VC++)
(compiled Sep 25 2003,17:01:25)
;
_computing_data_reduction_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.10 beta (release 25.09.2003 CrysAlis171 VC++)
(compiled Sep 25 2003,17:01:25)
;
_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 Group'
_jhu_submitting_scientist        'NN Murthy'
_jhu_scientist_phone             6-6161
_jhu_scientist_email             nnmurthy@jhu.edu
_jhu_identifying_number          x0016
_jhu_xray_labbook                18
_jhu_crystalization_labbook      NM03-1
_jhu_crystalization_solvent      'Methanol, Ether'
_jhu_crystalization_method       Evaporation
_jhu_diffraction_detector_distance 50
_jhu_quality_factor              3
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.27589(3) 0.49716(3) 0.31837(4) 0.01900(15) Uani 1 1 d . A .
N2 N 0.3081(2) 0.3576(2) 0.3396(3) 0.0191(6) Uani 1 1 d . . .
N1 N 0.2119(2) 0.4968(2) 0.1337(3) 0.0154(6) Uani 1 1 d . . .
N3 N 0.2949(2) 0.6403(3) 0.3422(3) 0.0203(7) Uani 1 1 d . . .
O1 O 0.2173(2) 0.4866(3) 0.4543(3) 0.0308(7) Uani 1 1 d . . .
H1C H 0.2172 0.4266 0.4941 0.037 Uiso 1 1 calc R . .
H1D H 0.1906 0.5418 0.4765 0.037 Uiso 1 1 calc R . .
C1 C 0.1146(2) 0.4962(3) 0.1270(3) 0.0167(7) Uani 1 1 d . . .
H1A H 0.1049 0.5494 0.1784 0.020 Uiso 1 1 calc R . .
H1B H 0.1022 0.4347 0.1622 0.020 Uiso 1 1 calc R . .
C2 C 0.0475(2) 0.5073(3) -0.0035(4) 0.0188(7) Uani 1 1 d . . .
H2A H 0.0597 0.4586 -0.0587 0.023 Uiso 1 1 calc R . .
H2B H 0.0529 0.5724 -0.0360 0.023 Uiso 1 1 calc R . .
C21 C 0.3643(3) 0.3367(3) 0.4550(4) 0.0233(8) Uani 1 1 d . . .
H21A H 0.3794 0.3866 0.5144 0.028 Uiso 1 1 calc R . .
C22 C 0.3996(3) 0.2442(3) 0.4874(4) 0.0270(9) Uani 1 1 d . . .
H22A H 0.4371 0.2315 0.5680 0.032 Uiso 1 1 calc R . .
C23 C 0.3789(3) 0.1702(3) 0.3991(4) 0.0273(9) Uani 1 1 d . . .
H23A H 0.4031 0.1074 0.4185 0.033 Uiso 1 1 calc R . .
C24 C 0.3212(3) 0.1918(3) 0.2808(4) 0.0246(8) Uani 1 1 d . . .
H24A H 0.3061 0.1429 0.2199 0.030 Uiso 1 1 calc R . .
C25 C 0.2860(3) 0.2864(3) 0.2530(4) 0.0196(7) Uani 1 1 d . . .
C26 C 0.2222(3) 0.3097(3) 0.1255(4) 0.0209(8) Uani 1 1 d . . .
H26A H 0.1612 0.3075 0.1288 0.025 Uiso 1 1 calc R . .
H26B H 0.2275 0.2586 0.0685 0.025 Uiso 1 1 calc R . .
C27 C 0.2367(3) 0.4090(3) 0.0732(3) 0.0199(7) Uani 1 1 d . . .
H27A H 0.2997 0.4144 0.0798 0.024 Uiso 1 1 calc R . .
H27B H 0.2020 0.4104 -0.0147 0.024 Uiso 1 1 calc R . .
C31 C 0.3484(3) 0.6635(3) 0.4581(4) 0.0226(8) Uani 1 1 d . . .
H31A H 0.3623 0.6147 0.5189 0.027 Uiso 1 1 calc R . .
C32 C 0.3829(3) 0.7565(3) 0.4897(4) 0.0259(9) Uani 1 1 d . . .
H32A H 0.4189 0.7704 0.5707 0.031 Uiso 1 1 calc R . .
C33 C 0.3634(3) 0.8287(3) 0.3994(4) 0.0276(9) Uani 1 1 d . . .
H33A H 0.3868 0.8919 0.4183 0.033 Uiso 1 1 calc R . .
C34 C 0.3080(3) 0.8057(3) 0.2796(4) 0.0244(8) Uani 1 1 d . . .
H34A H 0.2936 0.8538 0.2178 0.029 Uiso 1 1 calc R . .
C35 C 0.2743(3) 0.7099(3) 0.2526(4) 0.0199(7) Uani 1 1 d . . .
C36 C 0.2144(3) 0.6832(3) 0.1246(4) 0.0206(8) Uani 1 1 d . . .
H36A H 0.2179 0.7353 0.0677 0.025 Uiso 1 1 calc R . .
H36B H 0.1529 0.6807 0.1253 0.025 Uiso 1 1 calc R . .
C37 C 0.2361(3) 0.5856(3) 0.0742(3) 0.0193(7) Uani 1 1 d . . .
H37A H 0.2044 0.5830 -0.0146 0.023 Uiso 1 1 calc R . .
H37B H 0.3000 0.5836 0.0858 0.023 Uiso 1 1 calc R . .
Cl1 Cl 0.49209(6) 0.47339(15) 0.25243(9) 0.0172(3) Uani 0.941(6) 1 d P A 1
Cl11 Cl 0.4914(11) 0.518(2) 0.2526(16) 0.0172(3) Uani 0.059(6) 1 d P A 2
O2 O 0.4387(2) 0.5230(3) 0.3182(3) 0.0313(7) Uani 1 1 d . . .
O3 O 0.58486(19) 0.5027(2) 0.3057(3) 0.0225(6) Uani 1 1 d . . .
O4 O 0.4592(2) 0.5007(2) 0.1227(3) 0.0297(7) Uani 1 1 d . . .
O5 O 0.4844(2) 0.3687(2) 0.2641(3) 0.0275(6) Uani 1 1 d . . .
Cl2 Cl -0.02504(8) 0.80466(9) 0.15458(12) 0.0309(3) Uani 0.886(3) 1 d P B 3
Cl22 Cl -0.0255(6) 0.7220(7) 0.2208(10) 0.0309(3) Uani 0.114(3) 1 d P B 4
O6 O -0.1173(3) 0.8094(3) 0.1493(4) 0.0462(9) Uani 1 1 d . . .
O7 O -0.0111(2) 0.7233(3) 0.0860(4) 0.0445(9) Uani 1 1 d . . .
O8 O -0.0057(4) 0.8955(4) 0.1025(6) 0.0797(17) Uani 1 1 d . . .
O9 O 0.0322(4) 0.7981(4) 0.2802(5) 0.088(2) Uani 1 1 d . . .
O99 O 0.0990(3) 0.6293(3) 0.4387(6) 0.0699(15) Uani 1 1 d . . .
H99A H 0.1553 0.6591 0.4595 0.084 Uiso 1 1 calc R . .
H99B H 0.0528 0.6596 0.4598 0.084 Uiso 1 1 calc R . .
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
20.00 -3.00 1.00 0.0372
-5.00 9.00 -12.00 0.2400
-6.00 -18.00 4.00 0.3060
-6.00 -11.00 13.00 0.2528
2.00 18.00 4.00 0.2465
-6.00 11.00 13.00 0.1768
13.00 -9.00 -13.00 0.2376
7.00 14.00 -11.00 0.2466
4.00 -16.00 -8.00 0.2594
-20.00 -4.00 -1.00 0.1110
-21.00 -3.00 1.00 0.1174
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_3
N2 Cu1 N3 156.33(14) .
N2 Cu1 N1 98.57(13) .
N3 Cu1 N1 98.53(13) .
N2 Cu1 O1 90.05(14) .
N3 Cu1 O1 92.92(14) .
N1 Cu1 O1 126.28(13) .
N2 Cu1 O2 85.09(12) .
N3 Cu1 O2 76.07(12) .
N1 Cu1 O2 99.36(12) .
O1 Cu1 O2 134.28(12) .
C25 N2 C21 119.5(4) .
C25 N2 Cu1 127.7(3) .
C21 N2 Cu1 112.7(3) .
C27 N1 C37 107.2(3) .
C27 N1 C1 112.6(3) .
C37 N1 C1 112.6(3) .
C27 N1 Cu1 111.4(2) .
C37 N1 Cu1 110.8(2) .
C1 N1 Cu1 102.2(2) .
C35 N3 C31 119.6(4) .
C35 N3 Cu1 126.7(3) .
C31 N3 Cu1 112.5(3) .
N1 C1 C2 114.9(3) .
C1 C2 C2 108.5(4) 3_565
N2 C21 C22 122.2(4) .
C21 C22 C23 119.3(4) .
C22 C23 C24 118.5(4) .
C23 C24 C25 120.1(4) .
N2 C25 C24 120.5(4) .
N2 C25 C26 119.2(3) .
C24 C25 C26 120.3(4) .
C25 C26 C27 115.2(3) .
N1 C27 C26 115.8(3) .
N3 C31 C32 122.5(4) .
C31 C32 C33 118.9(4) .
C32 C33 C34 119.1(4) .
C33 C34 C35 119.6(4) .
N3 C35 C34 120.2(4) .
N3 C35 C36 119.0(3) .
C34 C35 C36 120.8(4) .
C35 C36 C37 115.3(3) .
N1 C37 C36 114.4(3) .
O5 Cl1 O3 109.75(19) .
O5 Cl1 O4 109.6(2) .
O3 Cl1 O4 109.77(19) .
O5 Cl1 O2 109.3(2) .
O3 Cl1 O2 109.2(2) .
O4 Cl1 O2 109.2(2) .
O2 Cl11 O3 122.5(13) .
O2 Cl11 O4 122.2(13) .
O3 Cl11 O4 113.2(13) .
O2 Cl11 O5 87.5(15) .
O3 Cl11 O5 84.0(15) .
O4 Cl11 O5 83.9(14) .
Cl11 O2 Cl1 24.5(14) .
Cl11 O2 Cu1 144.9(9) .
Cl1 O2 Cu1 132.2(2) .
Cl11 O3 Cl1 24.5(13) .
Cl11 O4 Cl1 24.5(13) .
Cl1 O5 Cl11 2.7(5) .
O7 Cl2 O9 110.2(3) .
O7 Cl2 O6 110.3(2) .
O9 Cl2 O6 110.5(4) .
O7 Cl2 O8 110.6(3) .
O9 Cl2 O8 108.4(4) .
O6 Cl2 O8 106.8(3) .
O9 Cl22 O7 100.5(7) .
O9 Cl22 O6 91.8(6) .
O7 Cl22 O6 84.5(5) .
Cl2 O6 Cl22 46.7(3) .
Cl2 O7 Cl22 52.5(4) .
Cl22 O9 Cl2 57.2(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 1.952(3) .
Cu1 N3 1.968(3) .
Cu1 N1 2.011(3) .
Cu1 O1 2.039(3) .
Cu1 O2 2.580(3) .
N2 C25 1.341(5) .
N2 C21 1.352(5) .
N1 C27 1.487(5) .
N1 C37 1.488(5) .
N1 C1 1.505(4) .
N3 C35 1.348(5) .
N3 C31 1.349(5) .
C1 C2 1.522(5) .
C2 C2 1.533(7) 3_565
C21 C22 1.372(6) .
C22 C23 1.380(7) .
C23 C24 1.387(6) .
C24 C25 1.392(6) .
C25 C26 1.504(5) .
C26 C27 1.517(6) .
C31 C32 1.373(6) .
C32 C33 1.377(6) .
C33 C34 1.393(6) .
C34 C35 1.398(6) .
C35 C36 1.498(5) .
C36 C37 1.521(6) .
Cl1 O5 1.434(3) .
Cl1 O3 1.441(3) .
Cl1 O4 1.442(3) .
Cl1 O2 1.454(3) .
Cl11 O2 1.280(18) .
Cl11 O3 1.411(18) .
Cl11 O4 1.414(18) .
Cl11 O5 2.03(3) .
Cl2 O7 1.406(4) .
Cl2 O9 1.422(5) .
Cl2 O6 1.431(4) .
Cl2 O8 1.440(5) .
Cl22 O9 1.396(11) .
Cl22 O7 1.615(11) .
Cl22 O6 1.840(11) .
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
O1 H1C O6 0.93 2.45 2.903(5) 110.2 2_545
O1 H1D O99 0.93 1.81 2.647(6) 149.0 .
O99 H99B O8 0.93 2.23 2.869(7) 125.2 4_576
O99 H99B O7 0.93 2.55 3.410(6) 154.2 4_576
O99 H99B Cl2 0.93 2.89 3.696(5) 145.9 4_576
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
N3 Cu1 N2 C25 -139.8(4) .
N1 Cu1 N2 C25 -3.9(3) .
O1 Cu1 N2 C25 122.8(3) .
O2 Cu1 N2 C25 -102.7(3) .
N3 Cu1 N2 C21 35.5(5) .
N1 Cu1 N2 C21 171.3(3) .
O1 Cu1 N2 C21 -61.9(3) .
O2 Cu1 N2 C21 72.6(3) .
N2 Cu1 N1 C27 -19.3(3) .
N3 Cu1 N1 C27 144.3(2) .
O1 Cu1 N1 C27 -115.7(3) .
O2 Cu1 N1 C27 67.1(2) .
N2 Cu1 N1 C37 -138.6(2) .
N3 Cu1 N1 C37 25.0(3) .
O1 Cu1 N1 C37 125.0(2) .
O2 Cu1 N1 C37 -52.2(2) .
N2 Cu1 N1 C1 101.2(2) .
N3 Cu1 N1 C1 -95.2(2) .
O1 Cu1 N1 C1 4.8(3) .
O2 Cu1 N1 C1 -172.4(2) .
N2 Cu1 N3 C35 131.6(4) .
N1 Cu1 N3 C35 -4.2(3) .
O1 Cu1 N3 C35 -131.6(3) .
O2 Cu1 N3 C35 93.4(3) .
N2 Cu1 N3 C31 -36.0(5) .
N1 Cu1 N3 C31 -171.8(3) .
O1 Cu1 N3 C31 60.8(3) .
O2 Cu1 N3 C31 -74.2(3) .
C27 N1 C1 C2 -66.8(4) .
C37 N1 C1 C2 54.6(4) .
Cu1 N1 C1 C2 173.5(3) .
N1 C1 C2 C2 173.2(4) 3_565
C25 N2 C21 C22 -0.3(6) .
Cu1 N2 C21 C22 -175.9(3) .
N2 C21 C22 C23 1.3(6) .
C21 C22 C23 C24 -1.3(6) .
C22 C23 C24 C25 0.4(6) .
C21 N2 C25 C24 -0.8(6) .
Cu1 N2 C25 C24 174.2(3) .
C21 N2 C25 C26 178.9(3) .
Cu1 N2 C25 C26 -6.1(5) .
C23 C24 C25 N2 0.7(6) .
C23 C24 C25 C26 -179.0(4) .
N2 C25 C26 C27 41.1(5) .
C24 C25 C26 C27 -139.3(4) .
C37 N1 C27 C26 176.7(3) .
C1 N1 C27 C26 -58.9(4) .
Cu1 N1 C27 C26 55.3(4) .
C25 C26 C27 N1 -70.8(4) .
C35 N3 C31 C32 0.3(6) .
Cu1 N3 C31 C32 168.9(3) .
N3 C31 C32 C33 -0.9(6) .
C31 C32 C33 C34 1.1(6) .
C32 C33 C34 C35 -0.8(6) .
C31 N3 C35 C34 0.0(6) .
Cu1 N3 C35 C34 -166.8(3) .
C31 N3 C35 C36 -179.6(3) .
Cu1 N3 C35 C36 13.6(5) .
C33 C34 C35 N3 0.3(6) .
C33 C34 C35 C36 179.8(4) .
N3 C35 C36 C37 -44.8(5) .
C34 C35 C36 C37 135.7(4) .
C27 N1 C37 C36 179.5(3) .
C1 N1 C37 C36 55.1(4) .
Cu1 N1 C37 C36 -58.7(3) .
C35 C36 C37 N1 72.5(4) .
O3 Cl11 O2 Cl1 -81(3) .
O4 Cl11 O2 Cl1 81(3) .
O5 Cl11 O2 Cl1 -0.1(13) .
O3 Cl11 O2 Cu1 -153.7(8) .
O4 Cl11 O2 Cu1 9(5) .
O5 Cl11 O2 Cu1 -72(2) .
O5 Cl1 O2 Cl11 179.9(19) .
O3 Cl1 O2 Cl11 59.8(19) .
O4 Cl1 O2 Cl11 -60.2(19) .
O5 Cl1 O2 Cu1 -47.7(3) .
O3 Cl1 O2 Cu1 -167.8(2) .
O4 Cl1 O2 Cu1 72.2(3) .
N2 Cu1 O2 Cl11 80(3) .
N3 Cu1 O2 Cl11 -114(3) .
N1 Cu1 O2 Cl11 -18(3) .
O1 Cu1 O2 Cl11 165(3) .
N2 Cu1 O2 Cl1 47.7(3) .
N3 Cu1 O2 Cl1 -146.8(3) .
N1 Cu1 O2 Cl1 -50.2(3) .
O1 Cu1 O2 Cl1 132.9(3) .
O2 Cl11 O3 Cl1 89(3) .
O4 Cl11 O3 Cl1 -75(2) .
O5 Cl11 O3 Cl1 5.6(12) .
O5 Cl1 O3 Cl11 -171.6(18) .
O4 Cl1 O3 Cl11 67.8(17) .
O2 Cl1 O3 Cl11 -51.8(17) .
O2 Cl11 O4 Cl1 -89(3) .
O3 Cl11 O4 Cl1 75(2) .
O5 Cl11 O4 Cl1 -5.5(11) .
O5 Cl1 O4 Cl11 171.7(17) .
O3 Cl1 O4 Cl11 -67.7(17) .
O2 Cl1 O4 Cl11 52.0(17) .
O3 Cl1 O5 Cl11 119(11) .
O4 Cl1 O5 Cl11 -120(11) .
O2 Cl1 O5 Cl11 -1(11) .
O2 Cl11 O5 Cl1 179(100) .
O3 Cl11 O5 Cl1 -58(10) .
O4 Cl11 O5 Cl1 57(10) .
O7 Cl2 O6 Cl22 67.4(5) .
O9 Cl2 O6 Cl22 -54.6(5) .
O8 Cl2 O6 Cl22 -172.3(5) .
O9 Cl22 O6 Cl2 51.1(5) .
O7 Cl22 O6 Cl2 -49.2(3) .
O9 Cl2 O7 Cl22 47.5(5) .
O6 Cl2 O7 Cl22 -74.7(5) .
O8 Cl2 O7 Cl22 167.3(5) .
O9 Cl22 O7 Cl2 -45.8(4) .
O6 Cl22 O7 Cl2 45.0(3) .
O7 Cl22 O9 Cl2 42.0(4) .
O6 Cl22 O9 Cl2 -42.7(3) .
O7 Cl2 O9 Cl22 -53.6(6) .
O6 Cl2 O9 Cl22 68.5(5) .
O8 Cl2 O9 Cl22 -174.8(5) .
#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 -41.00 62.50 0.75 5.00 - 30.00 -79.00 0.00 0.00 0.00 138
2 omega -41.00 62.50 0.75 5.00 - 30.00 -79.00 90.00 0.00 0.00 138
3 omega -41.00 62.50 0.75 5.00 - 30.00 -79.00 180.00 0.00 0.00 138
4 omega -41.00 62.50 0.75 5.00 - 30.00 -79.00 270.00 0.00 0.00 138
#END Loops that were not found in dictionaries
