#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:07:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179094 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/56/4305637.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_4305637
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         'C40 H45 Cu2 N10 O2, 3(Cl O4)'
_chemical_formula_sum            'C40 H45 Cl3 Cu2 N10 O14'
_chemical_formula_weight         1123.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Mon Oct 22 13:42:41 2007'
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.9980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.60970(10)
_cell_length_b                   17.3932(2)
_cell_length_c                   22.9927(3)
_cell_measurement_reflns_used    24256
_cell_measurement_temperature    110
_cell_measurement_theta_max      28.9990
_cell_measurement_theta_min      3.7770
_cell_volume                     4617.49(9)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      'see scan set'
_diffrn_measurement_device       Kappa
_diffrn_measurement_device_type  Xcalibur3
_diffrn_measurement_method       ' phi omega scans'
_diffrn_orient_matrix_UB_11      0.0518961329
_diffrn_orient_matrix_UB_12      0.0157163937
_diffrn_orient_matrix_UB_13      0.0141485111
_diffrn_orient_matrix_UB_21      0.0272351891
_diffrn_orient_matrix_UB_22      -0.0364058102
_diffrn_orient_matrix_UB_23      -0.0010554287
_diffrn_orient_matrix_UB_31      0.0184173658
_diffrn_orient_matrix_UB_32      0.0094749439
_diffrn_orient_matrix_UB_33      -0.0275525097
_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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            57040
_diffrn_reflns_resolution_max    0.73
_diffrn_reflns_theta_full        29.09
_diffrn_reflns_theta_max         29.09
_diffrn_reflns_theta_min         3.78
_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    1.171
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
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
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.5022
_exptl_crystal_size_mid          0.3535
_exptl_crystal_size_min          0.2551
_refine_diff_density_max         1.589
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         12200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0605P)²+11.3750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1602
_reflns_number_gt                8199
_reflns_number_total             12200
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800617m-file002_1.cif
_cod_data_source_block           x0405
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 21/n 1 '
_cod_database_code               4305637
#BEGIN Tags that were not found in dictionaries:
_audit_creation_method_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
;
_computing_data_collection_reference
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
;
_computing_cell_refinment_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
;
_computing_data_reduction_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
;
_cell_measurement_resolution_max 0.73
_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        'Deb Maiti'
_jhu_scientist_phone             x6-6557
_jhu_scientist_email             dmaiti1@jhu.edu
_jhu_identifying_number          x0405
_jhu_xray_labbook                II-94
_jhu_crystalization_labbook      edt-d4
_jhu_crystalization_solvent
;
;
_jhu_crystalization_method       'Vapor Diffusion'
_jhu_diffraction_detector_distance 50
_jhu_quality_factor              2
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.91069(3) 0.18114(2) 0.140021(18) 0.02865(11) Uani 1 1 d . . .
Cu2 Cu 0.57228(4) 0.35891(3) 0.12281(2) 0.03870(13) Uani 1 1 d . . .
O1 O 0.7287(2) 0.31647(14) 0.12734(11) 0.0350(5) Uani 1 1 d . . .
O2 O 0.8848(2) 0.27533(14) 0.18207(10) 0.0323(5) Uani 1 1 d . . .
N1 N 0.9711(2) 0.22650(17) 0.06805(12) 0.0307(6) Uani 1 1 d . . .
N2 N 0.9396(3) 0.07882(19) 0.10236(15) 0.0440(8) Uani 1 1 d . . .
N3 N 0.7695(3) 0.12533(17) 0.16280(13) 0.0339(6) Uani 1 1 d . . .
N4 N 1.0749(3) 0.1522(2) 0.19017(14) 0.0409(7) Uani 1 1 d . . .
N5 N 1.1218(3) 0.2691(3) 0.23126(16) 0.0599(12) Uani 1 1 d . . .
H5N H 1.0616 0.2874 0.2091 0.072 Uiso 1 1 calc R . .
N6 N 0.6046(3) 0.4660(2) 0.14893(13) 0.0415(8) Uani 1 1 d . . .
N7 N 0.4073(3) 0.3898(3) 0.13163(15) 0.0524(10) Uani 1 1 d . . .
N8 N 0.5011(3) 0.2575(2) 0.10313(14) 0.0435(8) Uani 1 1 d . . .
N9 N 0.5112(3) 0.3881(2) 0.01815(13) 0.0386(7) Uani 1 1 d . . .
N10 N 0.6644(3) 0.37129(19) -0.03702(13) 0.0381(7) Uani 1 1 d . . .
C1 C 0.9757(3) 0.3009(2) 0.05363(16) 0.0331(7) Uani 1 1 d . . .
H1A H 0.9590 0.3385 0.0815 0.040 Uiso 1 1 calc R . .
C2 C 1.0042(3) 0.3248(2) -0.00053(17) 0.0390(8) Uani 1 1 d . . .
H2A H 1.0091 0.3779 -0.0093 0.047 Uiso 1 1 calc R . .
C3 C 1.0251(3) 0.2703(3) -0.04122(17) 0.0442(9) Uani 1 1 d . . .
H3A H 1.0417 0.2854 -0.0792 0.053 Uiso 1 1 calc R . .
C4 C 1.0219(4) 0.1939(3) -0.02661(19) 0.0505(11) Uani 1 1 d . . .
H4A H 1.0372 0.1555 -0.0542 0.061 Uiso 1 1 calc R . .
C5 C 0.9961(3) 0.1735(2) 0.02872(17) 0.0410(9) Uani 1 1 d . . .
C6 C 1.0016(4) 0.0920(2) 0.0493(2) 0.0525(11) Uani 1 1 d . . .
H6A H 1.0838 0.0770 0.0584 0.063 Uiso 1 1 calc R . .
H6B H 0.9673 0.0584 0.0174 0.063 Uiso 1 1 calc R . .
C7 C 0.8244(4) 0.0431(3) 0.0869(2) 0.0593(13) Uani 1 1 d . . .
H7A H 0.8335 -0.0130 0.0821 0.071 Uiso 1 1 calc R . .
H7B H 0.7888 0.0645 0.0493 0.071 Uiso 1 1 calc R . .
C8 C 0.7469(4) 0.0587(2) 0.13434(19) 0.0469(10) Uani 1 1 d . . .
C9 C 0.6556(4) 0.0121(3) 0.1452(2) 0.0623(13) Uani 1 1 d . . .
H9A H 0.6427 -0.0352 0.1249 0.075 Uiso 1 1 calc R . .
C10 C 0.5841(4) 0.0343(3) 0.1853(2) 0.0614(13) Uani 1 1 d . . .
H10A H 0.5205 0.0030 0.1930 0.074 Uiso 1 1 calc R . .
C11 C 0.6048(4) 0.1023(3) 0.21427(19) 0.0487(10) Uani 1 1 d . . .
H11A H 0.5554 0.1188 0.2423 0.058 Uiso 1 1 calc R . .
C12 C 0.6985(3) 0.1468(2) 0.20239(16) 0.0361(8) Uani 1 1 d . . .
H12A H 0.7130 0.1938 0.2228 0.043 Uiso 1 1 calc R . .
C13 C 1.0086(4) 0.0322(2) 0.1466(2) 0.0558(12) Uani 1 1 d . . .
H13A H 1.0437 -0.0114 0.1271 0.067 Uiso 1 1 calc R . .
H13B H 0.9571 0.0108 0.1743 0.067 Uiso 1 1 calc R . .
C14 C 1.1013(4) 0.0779(3) 0.1793(2) 0.0517(12) Uani 1 1 d . . .
C15 C 1.2036(5) 0.0442(4) 0.2001(2) 0.0691(17) Uani 1 1 d . . .
H15A H 1.2212 -0.0071 0.1900 0.083 Uiso 1 1 calc R . .
C16 C 1.2796(5) 0.0872(5) 0.2361(3) 0.084(2) Uani 1 1 d . . .
H16A H 1.3502 0.0644 0.2521 0.101 Uiso 1 1 calc R . .
C17 C 1.2573(4) 0.1629(5) 0.2499(2) 0.075(2) Uani 1 1 d . . .
H17A H 1.3099 0.1918 0.2757 0.090 Uiso 1 1 calc R . .
C18 C 1.1512(3) 0.1954(3) 0.22358(18) 0.0521(12) Uani 1 1 d . . .
C19 C 1.1827(5) 0.3211(4) 0.2738(2) 0.088(2) Uani 1 1 d . . .
H19A H 1.1536 0.3735 0.2670 0.132 Uiso 1 1 calc R . .
H19B H 1.2658 0.3197 0.2697 0.132 Uiso 1 1 calc R . .
H19C H 1.1696 0.3048 0.3134 0.132 Uiso 1 1 calc R . .
C20 C 0.7000(3) 0.5077(2) 0.14313(16) 0.0396(9) Uani 1 1 d . . .
H20A H 0.7629 0.4840 0.1268 0.048 Uiso 1 1 calc R . .
C21 C 0.7104(4) 0.5840(3) 0.16002(17) 0.0471(10) Uani 1 1 d . . .
H21A H 0.7800 0.6115 0.1564 0.056 Uiso 1 1 calc R . .
C22 C 0.6185(5) 0.6195(3) 0.18216(19) 0.0579(13) Uani 1 1 d . . .
H22A H 0.6232 0.6720 0.1936 0.070 Uiso 1 1 calc R . .
C23 C 0.5198(5) 0.5774(3) 0.18730(18) 0.0621(15) Uani 1 1 d . . .
H23A H 0.4549 0.6013 0.2019 0.075 Uiso 1 1 calc R . .
C24 C 0.5141(4) 0.5002(3) 0.17131(17) 0.0491(11) Uani 1 1 d . . .
C25 C 0.4127(4) 0.4497(3) 0.1775(2) 0.0605(14) Uani 1 1 d . . .
H25A H 0.4206 0.4253 0.2166 0.073 Uiso 1 1 calc R . .
H25B H 0.3407 0.4805 0.1734 0.073 Uiso 1 1 calc R . .
C26 C 0.3469(4) 0.3199(3) 0.1475(2) 0.0625(14) Uani 1 1 d . . .
H26A H 0.2625 0.3258 0.1368 0.075 Uiso 1 1 calc R . .
H26B H 0.3605 0.3115 0.1903 0.075 Uiso 1 1 calc R . .
C27 C 0.3905(4) 0.2522(3) 0.11604(18) 0.0562(12) Uani 1 1 d . . .
C28 C 0.3238(5) 0.1896(4) 0.1021(2) 0.0738(17) Uani 1 1 d . . .
H28A H 0.2471 0.1866 0.1129 0.089 Uiso 1 1 calc R . .
C29 C 0.3689(6) 0.1310(4) 0.0722(2) 0.082(2) Uani 1 1 d . . .
H29A H 0.3236 0.0866 0.0620 0.098 Uiso 1 1 calc R . .
C30 C 0.4825(5) 0.1364(3) 0.0565(2) 0.0661(15) Uani 1 1 d . . .
H30A H 0.5144 0.0965 0.0349 0.079 Uiso 1 1 calc R . .
C31 C 0.5465(4) 0.2011(3) 0.07326(17) 0.0488(10) Uani 1 1 d . . .
H31A H 0.6237 0.2055 0.0635 0.059 Uiso 1 1 calc R . .
C32 C 0.3560(4) 0.4223(3) 0.07429(19) 0.0585(13) Uani 1 1 d . . .
H32A H 0.3780 0.4771 0.0719 0.070 Uiso 1 1 calc R . .
H32B H 0.2705 0.4194 0.0720 0.070 Uiso 1 1 calc R . .
C33 C 0.3970(3) 0.3792(3) 0.02351(18) 0.0510(11) Uani 1 1 d . . .
C34 C 0.3250(4) 0.3322(4) -0.0123(2) 0.0645(15) Uani 1 1 d . . .
H34A H 0.2443 0.3298 -0.0089 0.077 Uiso 1 1 calc R . .
C35 C 0.3752(4) 0.2885(3) -0.0536(2) 0.0638(14) Uani 1 1 d . . .
H35A H 0.3294 0.2524 -0.0768 0.077 Uiso 1 1 calc R . .
C36 C 0.4899(4) 0.2972(3) -0.06112(17) 0.0497(10) Uani 1 1 d . . .
H36A H 0.5246 0.2670 -0.0890 0.060 Uiso 1 1 calc R . .
C37 C 0.5553(3) 0.3516(2) -0.02671(15) 0.0380(8) Uani 1 1 d . . .
C38 C 0.7337(3) 0.4216(2) 0.00322(16) 0.0364(8) Uani 1 1 d . . .
H38A H 0.6848 0.4630 0.0159 0.055 Uiso 1 1 calc R . .
H38B H 0.7969 0.4436 -0.0164 0.055 Uiso 1 1 calc R . .
H38C H 0.7659 0.3920 0.0374 0.055 Uiso 1 1 calc R . .
C39 C 0.7223(4) 0.3322(3) -0.08211(17) 0.0434(9) Uani 1 1 d . . .
H39A H 0.6701 0.3301 -0.1185 0.065 Uiso 1 1 calc R . .
H39B H 0.7429 0.2798 -0.0692 0.065 Uiso 1 1 calc R . .
H39C H 0.7927 0.3604 -0.0889 0.065 Uiso 1 1 calc R . .
C40 C 0.8014(3) 0.3213(2) 0.17122(16) 0.0351(8) Uani 1 1 d . . .
H40A H 0.7934 0.3621 0.1980 0.042 Uiso 1 1 calc R . .
Cl1 Cl 0.03004(8) 0.50028(5) 0.13282(4) 0.0381(2) Uani 1 1 d . A 1
O3 O -0.0227(5) 0.4548(4) 0.1722(3) 0.102(2) Uani 0.75 1 d P A 1
O5 O 0.0132(4) 0.5817(2) 0.1483(2) 0.0543(11) Uani 0.75 1 d P A 1
O6 O 0.1417(5) 0.4847(4) 0.1334(5) 0.113(3) Uani 0.75 1 d P A 1
O3' O -0.0161(10) 0.5323(12) 0.1758(7) 0.079(6) Uani 0.25 1 d P B 2
O4 O -0.0376(4) 0.4886(3) 0.07964(18) 0.0949(15) Uani 1 1 d . . .
O5' O 0.0917(13) 0.4208(8) 0.1570(7) 0.068(4) Uani 0.25 1 d P C 2
O6' O 0.1426(13) 0.5322(11) 0.1206(6) 0.061(4) Uani 0.25 1 d P D 2
Cl2 Cl 0.3269(3) 0.91824(12) 0.06723(11) 0.0420(5) Uani 0.52 1 d P E 1
O7 O 0.2159(10) 0.9532(6) 0.0730(5) 0.078(3) Uani 0.52 1 d P E 1
O8 O 0.3879(5) 0.9666(3) 0.0317(2) 0.0468(13) Uani 0.52 1 d P E 1
O9 O 0.2995(12) 0.8490(8) 0.0350(7) 0.074(4) Uani 0.52 1 d P E 1
O10 O 0.3941(12) 0.9043(10) 0.1203(5) 0.137(6) Uani 0.52 1 d P E 1
Cl4 Cl 0.2602(3) 0.90351(13) 0.06637(9) 0.0407(4) Uani 0.48 1 d P F 2
O15 O 0.2053(9) 0.9758(5) 0.0476(4) 0.051(2) Uani 0.48 1 d P F 2
O16 O 0.1952(6) 0.8700(4) 0.1090(3) 0.0581(17) Uani 0.48 1 d P F 2
O17 O 0.2613(12) 0.8527(9) 0.0168(5) 0.057(3) Uani 0.48 1 d P F 2
O18 O 0.3745(8) 0.9178(6) 0.0920(6) 0.065(3) Uani 0.48 1 d P F 2
Cl3 Cl 0.59585(9) 0.31894(6) 0.29617(4) 0.0461(2) Uani 1 1 d . . .
O11 O 0.5741(9) 0.3029(6) 0.2309(4) 0.0503(17) Uani 0.61 1 d P G 1
O12 O 0.6575(12) 0.2568(6) 0.3229(4) 0.074(3) Uani 0.61 1 d P G 1
O13 O 0.4890(5) 0.3376(5) 0.3157(3) 0.0682(17) Uani 0.61 1 d P G 1
O14 O 0.6622(7) 0.3921(4) 0.2950(5) 0.112(3) Uani 0.61 1 d P G 1
O11' O 0.587(2) 0.3271(13) 0.2445(6) 0.099(8) Uani 0.39 1 d P G 2
O12' O 0.699(2) 0.2849(14) 0.3136(11) 0.165(13) Uani 0.39 1 d P G 2
O13' O 0.512(3) 0.2613(15) 0.3128(7) 0.207(13) Uani 0.39 1 d P G 2
O14' O 0.5999(18) 0.3743(6) 0.3350(6) 0.124(6) Uani 0.39 1 d P G 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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 7.00 -9.00 0.1077
15.00 -8.00 2.00 0.1336
13.00 5.00 -21.00 0.1623
11.00 -6.00 -25.00 0.1199
-11.00 -3.00 26.00 0.2423
10.00 -19.00 -1.00 0.1970
14.00 -1.00 -20.00 0.1370
-1.00 -8.00 31.00 0.1903
11.00 13.00 -20.00 0.1950
-6.00 17.00 21.00 0.1478
-4.00 -23.00 -5.00 0.2211
-10.00 2.00 -23.00 0.1542
2.00 -13.00 -27.00 0.1757
4.00 -7.00 -31.00 0.1499
-7.00 -14.00 23.00 0.2281
-11.00 -9.00 -17.00 0.1376
10.00 8.00 20.00 0.1319
1.00 16.00 24.00 0.1243
2.00 -24.00 -2.00 0.2285
14.00 0.00 13.00 0.1222
-15.00 -8.00 11.00 0.2268
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
O2 Cu1 N3 96.00(11) . . ?
O2 Cu1 N2 175.51(13) . . ?
N3 Cu1 N2 82.15(12) . . ?
O2 Cu1 N1 99.39(11) . . ?
N3 Cu1 N1 139.38(12) . . ?
N2 Cu1 N1 84.59(13) . . ?
O2 Cu1 N4 95.93(12) . . ?
N3 Cu1 N4 116.10(12) . . ?
N2 Cu1 N4 81.29(15) . . ?
N1 Cu1 N4 99.44(11) . . ?
O1 Cu2 N8 92.25(13) . . ?
O1 Cu2 N6 101.17(12) . . ?
N8 Cu2 N6 165.50(14) . . ?
O1 Cu2 N7 168.96(12) . . ?
N8 Cu2 N7 83.25(17) . . ?
N6 Cu2 N7 82.57(16) . . ?
C40 O1 Cu2 124.3(2) . . ?
C40 O2 Cu1 126.3(2) . . ?
C1 N1 C5 118.6(3) . . ?
C1 N1 Cu1 127.3(2) . . ?
C5 N1 Cu1 113.6(2) . . ?
C13 N2 C7 110.3(4) . . ?
C13 N2 C6 112.0(3) . . ?
C7 N2 C6 111.5(4) . . ?
C13 N2 Cu1 107.0(3) . . ?
C7 N2 Cu1 106.6(2) . . ?
C6 N2 Cu1 109.2(2) . . ?
C8 N3 C12 117.8(3) . . ?
C8 N3 Cu1 114.3(2) . . ?
C12 N3 Cu1 127.9(3) . . ?
C18 N4 C14 119.3(4) . . ?
C18 N4 Cu1 131.5(3) . . ?
C14 N4 Cu1 108.9(3) . . ?
C18 N5 C19 124.5(5) . . ?
C18 N5 H5N 117.7 . . ?
C19 N5 H5N 117.7 . . ?
C20 N6 C24 118.8(4) . . ?
C20 N6 Cu2 127.6(2) . . ?
C24 N6 Cu2 113.5(3) . . ?
C26 N7 C25 113.1(3) . . ?
C26 N7 C32 112.0(4) . . ?
C25 N7 C32 110.3(4) . . ?
C26 N7 Cu2 106.6(3) . . ?
C25 N7 Cu2 106.8(3) . . ?
C32 N7 Cu2 107.8(2) . . ?
C31 N8 C27 119.8(4) . . ?
C31 N8 Cu2 126.4(3) . . ?
C27 N8 Cu2 113.2(3) . . ?
C33 N9 C37 117.8(4) . . ?
C37 N10 C38 120.3(3) . . ?
C37 N10 C39 120.9(3) . . ?
C38 N10 C39 117.9(3) . . ?
N1 C1 C2 122.2(3) . . ?
N1 C1 H1A 118.9 . . ?
C2 C1 H1A 118.9 . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2A 120.6 . . ?
C1 C2 H2A 120.6 . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
N1 C5 C4 121.7(4) . . ?
N1 C5 C6 116.3(3) . . ?
C4 C5 C6 121.9(3) . . ?
C5 C6 N2 113.3(3) . . ?
C5 C6 H6A 108.9 . . ?
N2 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
N2 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N2 C7 C8 110.0(3) . . ?
N2 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
N2 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N3 C8 C9 122.3(4) . . ?
N3 C8 C7 113.9(3) . . ?
C9 C8 C7 123.6(4) . . ?
C10 C9 C8 119.4(4) . . ?
C10 C9 H9A 120.3 . . ?
C8 C9 H9A 120.3 . . ?
C9 C10 C11 119.3(4) . . ?
C9 C10 H10A 120.4 . . ?
C11 C10 H10A 120.4 . . ?
C10 C11 C12 119.2(4) . . ?
C10 C11 H11A 120.4 . . ?
C12 C11 H11A 120.4 . . ?
N3 C12 C11 121.9(4) . . ?
N3 C12 H12A 119.0 . . ?
C11 C12 H12A 119.0 . . ?
N2 C13 C14 111.7(4) . . ?
N2 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
N2 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
N4 C14 C15 123.4(5) . . ?
N4 C14 C13 116.0(4) . . ?
C15 C14 C13 120.4(5) . . ?
C14 C15 C16 117.3(6) . . ?
C14 C15 H15A 121.3 . . ?
C16 C15 H15A 121.3 . . ?
C15 C16 C17 122.3(5) . . ?
C15 C16 H16A 118.8 . . ?
C17 C16 H16A 118.8 . . ?
C16 C17 C18 116.9(6) . . ?
C16 C17 H17A 121.6 . . ?
C18 C17 H17A 121.6 . . ?
N4 C18 N5 116.6(4) . . ?
N4 C18 C17 120.6(5) . . ?
N5 C18 C17 122.8(5) . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N6 C20 C21 122.6(4) . . ?
N6 C20 H20A 118.7 . . ?
C21 C20 H20A 118.7 . . ?
C22 C21 C20 119.1(5) . . ?
C22 C21 H21A 120.5 . . ?
C20 C21 H21A 120.5 . . ?
C21 C22 C23 118.6(5) . . ?
C21 C22 H22A 120.7 . . ?
C23 C22 H22A 120.7 . . ?
C22 C23 C24 120.5(4) . . ?
C22 C23 H23A 119.8 . . ?
C24 C23 H23A 119.8 . . ?
N6 C24 C23 120.4(5) . . ?
N6 C24 C25 115.5(4) . . ?
C23 C24 C25 124.1(4) . . ?
N7 C25 C24 108.8(3) . . ?
N7 C25 H25A 109.9 . . ?
C24 C25 H25A 109.9 . . ?
N7 C25 H25B 109.9 . . ?
C24 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
N7 C26 C27 109.7(3) . . ?
N7 C26 H26A 109.7 . . ?
C27 C26 H26A 109.7 . . ?
N7 C26 H26B 109.7 . . ?
C27 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
N8 C27 C28 122.4(5) . . ?
N8 C27 C26 115.4(4) . . ?
C28 C27 C26 122.2(5) . . ?
C27 C28 C29 118.6(5) . . ?
C27 C28 H28A 120.7 . . ?
C29 C28 H28A 120.7 . . ?
C28 C29 C30 120.0(5) . . ?
C28 C29 H29A 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C31 C30 C29 118.3(6) . . ?
C31 C30 H30A 120.8 . . ?
C29 C30 H30A 120.8 . . ?
N8 C31 C30 120.8(5) . . ?
N8 C31 H31A 119.6 . . ?
C30 C31 H31A 119.6 . . ?
N7 C32 C33 111.5(4) . . ?
N7 C32 H32A 109.3 . . ?
C33 C32 H32A 109.3 . . ?
N7 C32 H32B 109.3 . . ?
C33 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
N9 C33 C34 123.5(4) . . ?
N9 C33 C32 113.9(4) . . ?
C34 C33 C32 122.5(4) . . ?
C33 C34 C35 117.4(4) . . ?
C33 C34 H34A 121.3 . . ?
C35 C34 H34A 121.3 . . ?
C36 C35 C34 120.6(5) . . ?
C36 C35 H35A 119.7 . . ?
C34 C35 H35A 119.7 . . ?
C35 C36 C37 118.6(5) . . ?
C35 C36 H36A 120.7 . . ?
C37 C36 H36A 120.7 . . ?
N9 C37 N10 116.7(4) . . ?
N9 C37 C36 121.3(4) . . ?
N10 C37 C36 122.1(4) . . ?
N10 C38 H38A 109.5 . . ?
N10 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N10 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N10 C39 H39A 109.5 . . ?
N10 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N10 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O1 C40 O2 123.9(3) . . ?
O1 C40 H40A 118.1 . . ?
O2 C40 H40A 118.1 . . ?
O6 Cl1 O3 112.0(5) . . ?
O6 Cl1 O4 116.1(5) . . ?
O3 Cl1 O4 104.0(4) . . ?
O6 Cl1 O5 110.4(3) . . ?
O3 Cl1 O5 108.0(3) . . ?
O4 Cl1 O5 105.9(3) . . ?
O10 Cl2 O8 109.9(6) . . ?
O10 Cl2 O9 112.3(9) . . ?
O8 Cl2 O9 107.3(7) . . ?
O10 Cl2 O7 114.5(9) . . ?
O8 Cl2 O7 108.0(5) . . ?
O9 Cl2 O7 104.5(8) . . ?
O18 Cl4 O16 109.1(6) . . ?
O18 Cl4 O17 110.5(7) . . ?
O16 Cl4 O17 110.0(7) . . ?
O18 Cl4 O15 109.5(6) . . ?
O16 Cl4 O15 108.1(6) . . ?
O17 Cl4 O15 109.6(7) . . ?
O11' Cl3 O14' 125.8(12) . . ?
O11' Cl3 O12' 109.2(16) . . ?
O14' Cl3 O12' 98.7(13) . . ?
O11' Cl3 O13 107.8(12) . . ?
O14' Cl3 O13 65.2(9) . . ?
O12' Cl3 O13 142.1(13) . . ?
O11' Cl3 O12 121.1(10) . . ?
O14' Cl3 O12 106.7(9) . . ?
O12' Cl3 O12 30.8(15) . . ?
O13 Cl3 O12 117.8(6) . . ?
O11' Cl3 O13' 110.5(14) . . ?
O14' Cl3 O13' 107.4(12) . . ?
O12' Cl3 O13' 102.3(17) . . ?
O13 Cl3 O13' 56.2(13) . . ?
O12 Cl3 O13' 71.5(13) . . ?
O11' Cl3 O14 82.6(13) . . ?
O14' Cl3 O14 53.4(6) . . ?
O12' Cl3 O14 86.3(13) . . ?
O13 Cl3 O14 106.6(5) . . ?
O12 Cl3 O14 115.2(7) . . ?
O13' Cl3 O14 160.3(12) . . ?
O11' Cl3 O11 18.0(14) . . ?
O14' Cl3 O11 142.9(7) . . ?
O12' Cl3 O11 105.2(11) . . ?
O13 Cl3 O11 107.3(5) . . ?
O12 Cl3 O11 108.4(6) . . ?
O13' Cl3 O11 94.9(8) . . ?
O14 Cl3 O11 99.9(6) . . ?
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 O2 1.942(2) . ?
Cu1 N3 2.020(3) . ?
Cu1 N2 2.022(3) . ?
Cu1 N1 2.023(3) . ?
Cu1 N4 2.181(3) . ?
Cu2 O1 1.953(2) . ?
Cu2 N8 1.980(4) . ?
Cu2 N6 1.981(4) . ?
Cu2 N7 2.020(3) . ?
O1 C40 1.249(5) . ?
O2 C40 1.261(4) . ?
N1 C1 1.338(5) . ?
N1 C5 1.344(4) . ?
N2 C13 1.471(6) . ?
N2 C7 1.483(6) . ?
N2 C6 1.497(5) . ?
N3 C8 1.343(5) . ?
N3 C12 1.343(4) . ?
N4 C18 1.340(6) . ?
N4 C14 1.357(6) . ?
N5 C18 1.343(7) . ?
N5 C19 1.459(6) . ?
N5 H5N 0.8800 . ?
N6 C20 1.343(5) . ?
N6 C24 1.355(4) . ?
N7 C26 1.469(6) . ?
N7 C25 1.478(7) . ?
N7 C32 1.498(5) . ?
N8 C31 1.338(6) . ?
N8 C27 1.351(5) . ?
N9 C33 1.353(5) . ?
N9 C37 1.356(5) . ?
N10 C37 1.357(5) . ?
N10 C38 1.453(5) . ?
N10 C39 1.461(5) . ?
C1 C2 1.385(5) . ?
C1 H1A 0.9500 . ?
C2 C3 1.370(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.373(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.383(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.494(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.510(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.378(6) . ?
C9 C10 1.358(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.366(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.385(5) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.480(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.365(6) . ?
C15 C16 1.368(10) . ?
C15 H15A 0.9500 . ?
C16 C17 1.384(10) . ?
C16 H16A 0.9500 . ?
C17 C18 1.431(7) . ?
C17 H17A 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.384(6) . ?
C20 H20A 0.9500 . ?
C21 C22 1.375(6) . ?
C21 H21A 0.9500 . ?
C22 C23 1.376(8) . ?
C22 H22A 0.9500 . ?
C23 C24 1.393(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.487(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.497(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.355(8) . ?
C28 C29 1.363(9) . ?
C28 H28A 0.9500 . ?
C29 C30 1.406(8) . ?
C29 H29A 0.9500 . ?
C30 C31 1.381(6) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C33 1.506(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.378(7) . ?
C34 C35 1.391(8) . ?
C34 H34A 0.9500 . ?
C35 C36 1.369(7) . ?
C35 H35A 0.9500 . ?
C36 C37 1.405(6) . ?
C36 H36A 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9500 . ?
Cl1 O6 1.323(5) . ?
Cl1 O3 1.390(5) . ?
Cl1 O4 1.397(4) . ?
Cl1 O5 1.478(4) . ?
Cl2 O10 1.399(10) . ?
Cl2 O8 1.414(6) . ?
Cl2 O9 1.432(14) . ?
Cl2 O7 1.444(10) . ?
Cl4 O18 1.417(10) . ?
Cl4 O16 1.424(7) . ?
Cl4 O17 1.443(13) . ?
Cl4 O15 1.454(9) . ?
Cl3 O11' 1.189(16) . ?
Cl3 O14' 1.311(10) . ?
Cl3 O12' 1.36(2) . ?
Cl3 O13 1.401(5) . ?
Cl3 O12 1.401(11) . ?
Cl3 O13' 1.476(15) . ?
Cl3 O14 1.490(8) . ?
Cl3 O11 1.521(7) . ?
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
N8 Cu2 O1 C40 -123.3(3) . . . . ?
N6 Cu2 O1 C40 51.1(3) . . . . ?
N7 Cu2 O1 C40 -57.7(9) . . . . ?
N3 Cu1 O2 C40 -65.5(3) . . . . ?
N2 Cu1 O2 C40 -130.9(15) . . . . ?
N1 Cu1 O2 C40 76.8(3) . . . . ?
N4 Cu1 O2 C40 177.4(3) . . . . ?
O2 Cu1 N1 C1 -7.0(3) . . . . ?
N3 Cu1 N1 C1 103.8(3) . . . . ?
N2 Cu1 N1 C1 175.1(3) . . . . ?
N4 Cu1 N1 C1 -104.7(3) . . . . ?
O2 Cu1 N1 C5 -179.1(3) . . . . ?
N3 Cu1 N1 C5 -68.3(3) . . . . ?
N2 Cu1 N1 C5 3.0(3) . . . . ?
N4 Cu1 N1 C5 83.2(3) . . . . ?
O2 Cu1 N2 C13 -23.6(17) . . . . ?
N3 Cu1 N2 C13 -89.6(3) . . . . ?
N1 Cu1 N2 C13 128.9(3) . . . . ?
N4 Cu1 N2 C13 28.5(2) . . . . ?
O2 Cu1 N2 C7 94.4(16) . . . . ?
N3 Cu1 N2 C7 28.4(3) . . . . ?
N1 Cu1 N2 C7 -113.1(3) . . . . ?
N4 Cu1 N2 C7 146.5(3) . . . . ?
O2 Cu1 N2 C6 -145.0(15) . . . . ?
N3 Cu1 N2 C6 149.0(3) . . . . ?
N1 Cu1 N2 C6 7.5(3) . . . . ?
N4 Cu1 N2 C6 -92.9(3) . . . . ?
O2 Cu1 N3 C8 170.8(3) . . . . ?
N2 Cu1 N3 C8 -13.3(3) . . . . ?
N1 Cu1 N3 C8 58.8(4) . . . . ?
N4 Cu1 N3 C8 -89.6(3) . . . . ?
O2 Cu1 N3 C12 -9.6(3) . . . . ?
N2 Cu1 N3 C12 166.3(3) . . . . ?
N1 Cu1 N3 C12 -121.6(3) . . . . ?
N4 Cu1 N3 C12 90.0(3) . . . . ?
O2 Cu1 N4 C18 -20.2(3) . . . . ?
N3 Cu1 N4 C18 -119.8(3) . . . . ?
N2 Cu1 N4 C18 163.4(3) . . . . ?
N1 Cu1 N4 C18 80.4(3) . . . . ?
O2 Cu1 N4 C14 165.5(2) . . . . ?
N3 Cu1 N4 C14 65.8(3) . . . . ?
N2 Cu1 N4 C14 -10.9(2) . . . . ?
N1 Cu1 N4 C14 -93.9(2) . . . . ?
O1 Cu2 N6 C20 28.8(3) . . . . ?
N8 Cu2 N6 C20 -173.7(4) . . . . ?
N7 Cu2 N6 C20 -161.7(3) . . . . ?
O1 Cu2 N6 C24 -156.0(3) . . . . ?
N8 Cu2 N6 C24 1.4(7) . . . . ?
N7 Cu2 N6 C24 13.5(3) . . . . ?
O1 Cu2 N7 C26 -39.2(10) . . . . ?
N8 Cu2 N7 C26 27.2(3) . . . . ?
N6 Cu2 N7 C26 -149.7(3) . . . . ?
O1 Cu2 N7 C25 82.0(9) . . . . ?
N8 Cu2 N7 C25 148.4(3) . . . . ?
N6 Cu2 N7 C25 -28.6(3) . . . . ?
O1 Cu2 N7 C32 -159.6(7) . . . . ?
N8 Cu2 N7 C32 -93.2(3) . . . . ?
N6 Cu2 N7 C32 89.9(3) . . . . ?
O1 Cu2 N8 C31 -31.2(3) . . . . ?
N6 Cu2 N8 C31 170.9(4) . . . . ?
N7 Cu2 N8 C31 158.9(3) . . . . ?
O1 Cu2 N8 C27 157.2(3) . . . . ?
N6 Cu2 N8 C27 -0.6(7) . . . . ?
N7 Cu2 N8 C27 -12.6(3) . . . . ?
C5 N1 C1 C2 0.7(5) . . . . ?
Cu1 N1 C1 C2 -171.0(3) . . . . ?
N1 C1 C2 C3 1.8(6) . . . . ?
C1 C2 C3 C4 -2.6(6) . . . . ?
C2 C3 C4 C5 0.8(6) . . . . ?
C1 N1 C5 C4 -2.6(5) . . . . ?
Cu1 N1 C5 C4 170.3(3) . . . . ?
C1 N1 C5 C6 173.8(3) . . . . ?
Cu1 N1 C5 C6 -13.3(4) . . . . ?
C3 C4 C5 N1 1.8(6) . . . . ?
C3 C4 C5 C6 -174.4(4) . . . . ?
N1 C5 C6 N2 20.0(6) . . . . ?
C4 C5 C6 N2 -163.6(4) . . . . ?
C13 N2 C6 C5 -134.5(4) . . . . ?
C7 N2 C6 C5 101.4(4) . . . . ?
Cu1 N2 C6 C5 -16.2(5) . . . . ?
C13 N2 C7 C8 77.1(5) . . . . ?
C6 N2 C7 C8 -157.8(4) . . . . ?
Cu1 N2 C7 C8 -38.7(5) . . . . ?
C12 N3 C8 C9 -1.1(7) . . . . ?
Cu1 N3 C8 C9 178.5(4) . . . . ?
C12 N3 C8 C7 174.6(4) . . . . ?
Cu1 N3 C8 C7 -5.8(5) . . . . ?
N2 C7 C8 N3 30.1(6) . . . . ?
N2 C7 C8 C9 -154.2(5) . . . . ?
N3 C8 C9 C10 1.2(8) . . . . ?
C7 C8 C9 C10 -174.1(5) . . . . ?
C8 C9 C10 C11 -0.5(8) . . . . ?
C9 C10 C11 C12 -0.3(8) . . . . ?
C8 N3 C12 C11 0.3(6) . . . . ?
Cu1 N3 C12 C11 -179.3(3) . . . . ?
C10 C11 C12 N3 0.4(6) . . . . ?
C7 N2 C13 C14 -158.1(3) . . . . ?
C6 N2 C13 C14 77.1(4) . . . . ?
Cu1 N2 C13 C14 -42.5(4) . . . . ?
C18 N4 C14 C15 -1.0(6) . . . . ?
Cu1 N4 C14 C15 174.1(3) . . . . ?
C18 N4 C14 C13 174.7(3) . . . . ?
Cu1 N4 C14 C13 -10.1(4) . . . . ?
N2 C13 C14 N4 35.7(5) . . . . ?
N2 C13 C14 C15 -148.4(4) . . . . ?
N4 C14 C15 C16 3.5(6) . . . . ?
C13 C14 C15 C16 -172.1(4) . . . . ?
C14 C15 C16 C17 -2.1(7) . . . . ?
C15 C16 C17 C18 -1.5(7) . . . . ?
C14 N4 C18 N5 178.0(3) . . . . ?
Cu1 N4 C18 N5 4.2(5) . . . . ?
C14 N4 C18 C17 -2.9(5) . . . . ?
Cu1 N4 C18 C17 -176.7(3) . . . . ?
C19 N5 C18 N4 168.7(4) . . . . ?
C19 N5 C18 C17 -10.4(6) . . . . ?
C16 C17 C18 N4 4.1(6) . . . . ?
C16 C17 C18 N5 -176.9(4) . . . . ?
C24 N6 C20 C21 1.1(5) . . . . ?
Cu2 N6 C20 C21 176.0(3) . . . . ?
N6 C20 C21 C22 -1.9(6) . . . . ?
C20 C21 C22 C23 0.7(6) . . . . ?
C21 C22 C23 C24 1.1(6) . . . . ?
C20 N6 C24 C23 0.8(5) . . . . ?
Cu2 N6 C24 C23 -174.9(3) . . . . ?
C20 N6 C24 C25 -178.7(3) . . . . ?
Cu2 N6 C24 C25 5.6(4) . . . . ?
C22 C23 C24 N6 -1.9(6) . . . . ?
C22 C23 C24 C25 177.6(4) . . . . ?
C26 N7 C25 C24 155.0(4) . . . . ?
C32 N7 C25 C24 -78.8(4) . . . . ?
Cu2 N7 C25 C24 38.1(4) . . . . ?
N6 C24 C25 N7 -29.8(5) . . . . ?
C23 C24 C25 N7 150.7(4) . . . . ?
C25 N7 C26 C27 -153.4(4) . . . . ?
C32 N7 C26 C27 81.3(4) . . . . ?
Cu2 N7 C26 C27 -36.4(4) . . . . ?
C31 N8 C27 C28 3.0(6) . . . . ?
Cu2 N8 C27 C28 175.1(4) . . . . ?
C31 N8 C27 C26 -177.7(4) . . . . ?
Cu2 N8 C27 C26 -5.5(5) . . . . ?
N7 C26 C27 N8 28.8(5) . . . . ?
N7 C26 C27 C28 -151.9(4) . . . . ?
N8 C27 C28 C29 -2.2(7) . . . . ?
C26 C27 C28 C29 178.5(5) . . . . ?
C27 C28 C29 C30 0.0(8) . . . . ?
C28 C29 C30 C31 1.5(7) . . . . ?
C27 N8 C31 C30 -1.4(6) . . . . ?
Cu2 N8 C31 C30 -172.4(3) . . . . ?
C29 C30 C31 N8 -0.7(7) . . . . ?
C26 N7 C32 C33 -79.4(5) . . . . ?
C25 N7 C32 C33 153.8(4) . . . . ?
Cu2 N7 C32 C33 37.6(5) . . . . ?
C37 N9 C33 C34 3.3(6) . . . . ?
C37 N9 C33 C32 -179.6(3) . . . . ?
N7 C32 C33 N9 -67.3(5) . . . . ?
N7 C32 C33 C34 109.8(5) . . . . ?
N9 C33 C34 C35 4.0(7) . . . . ?
C32 C33 C34 C35 -172.9(4) . . . . ?
C33 C34 C35 C36 -5.2(7) . . . . ?
C34 C35 C36 C37 -0.7(7) . . . . ?
C33 N9 C37 N10 169.4(3) . . . . ?
C33 N9 C37 C36 -9.6(5) . . . . ?
C38 N10 C37 N9 7.6(5) . . . . ?
C39 N10 C37 N9 176.4(3) . . . . ?
C38 N10 C37 C36 -173.4(4) . . . . ?
C39 N10 C37 C36 -4.6(6) . . . . ?
C35 C36 C37 N9 8.4(6) . . . . ?
C35 C36 C37 N10 -170.6(4) . . . . ?
Cu2 O1 C40 O2 156.1(3) . . . . ?
Cu1 O2 C40 O1 -7.7(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 phi 28.00 92.00 1.00 45.00 40.00 26.12 0.00 - 0.00 0.00 64
2 omega -24.00 17.00 1.00 45.00 - 26.12 108.00 114.00 0.00 0.00 41
3 omega 40.00 86.00 1.00 45.00 - 26.12 -125.00 156.00 0.00 0.00 46
4 omega 44.00 98.00 1.00 45.00 - 26.12 75.00 0.00 0.00 0.00 54
5 omega -1.00 51.00 1.00 45.00 - 26.12 45.00 240.00 0.00 0.00 52
6 omega -51.00 0.00 1.00 45.00 - -26.75 -45.00 240.00 0.00 0.00 51
7 omega -32.00 17.00 1.00 45.00 - -26.75 108.00 -65.00 0.00 0.00 49
8 omega -77.00 -28.00 1.00 45.00 - -26.75 108.00 -65.00 0.00 0.00 49
9 phi -122.00 -58.00 1.00 45.00 -40.00 -26.75 0.00 - 0.00 0.00 64
10 phi 58.00 122.00 1.00 45.00 -40.00 -26.75 0.00 - 0.00 0.00 64
11 phi -32.00 32.00 1.00 45.00 -40.00 -26.75 0.00 - 0.00 0.00 64
12 phi -62.00 -7.00 1.00 45.00 40.00 26.12 0.00 - 0.00 0.00 55
#END Loops that were not found in dictionaries
