#------------------------------------------------------------------------------
#$Date: 2018-08-08 10:38:11 +0300 (Wed, 08 Aug 2018) $
#$Revision: 209476 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/34/4323487.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_4323487
loop_
_publ_author_name
'Rajiv Bhalla'
'Madeleine Helliwell'
'C. David Garner'
_publ_contact_author
;
C. David Garner
The Chemistry Department, University of Manchester, Oxford Road, Manchester,
M13 9PL. U.K.
;
_publ_contact_author_email       Dave.Garner@Manchester.ac.uk
_publ_contact_author_fax         '44 161 275 4616'
_publ_contact_author_phone       '44 161 275 4653/2'
_publ_section_title
;
 Synthesis and Coordination Chemistry of the Bis(imidazole) Ligand,
 Bis(1-methyl-4,5-diphenylimidaz-2-oyl)(benzyloxy)methane
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2944
_journal_page_last               2949
_journal_paper_doi               10.1021/ic961204c
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C41 H36 Cl2 Cu N6 O7'
_chemical_formula_weight         859.22
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.709(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.748(1)
_cell_length_b                   24.157(5)
_cell_length_c                   17.209(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      39.1
_cell_measurement_theta_min      32.7
_cell_volume                     3937.0(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      0.00793
_diffrn_orient_matrix_UB_12      0.04117
_diffrn_orient_matrix_UB_13      0.00518
_diffrn_orient_matrix_UB_21      0.10311
_diffrn_orient_matrix_UB_22      -0.00363
_diffrn_orient_matrix_UB_23      0.02528
_diffrn_orient_matrix_UB_31      0.02134
_diffrn_orient_matrix_UB_32      0.00224
_diffrn_orient_matrix_UB_33      -0.05396
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.02998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6443
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.19
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        5.30
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.521
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type
;
\DF (DIFABS; Walker & Stuart, 1983)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_description       tabular
_exptl_crystal_F_000             1772.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.710
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     514
_refine_ls_number_reflns         4332
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0657
_refine_ls_shift/esd_max         0.0020
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00022|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0873
_reflns_number_observed          4332
_reflns_number_total             6047
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ic961204c_2.cif
_cod_data_source_block           S322
_cod_depositor_comments
;
 Correcting the data name order in the GEOM_TORSION loop.

 Antanas Vaitkus,
 2018-08-08

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00022|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3936.8(10)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C41 H36 Cl2 Cu N6 O7 '
_cod_database_code               4323487
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,1/2+y,1/2-z'
'   -x,   -y,   -z'
'   +x,1/2-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Cu1 0.18052(8) 0.20349(3) 0.23125(5) 0.0342(2) 1.000 . Uani d ?
O1 0.3770(4) 0.3049(2) 0.1411(3) 0.049(1) 1.000 . Uani d ?
O2 0.2669(5) 0.1484(2) 0.3124(2) 0.048(1) 1.000 . Uani d ?
O3 0.0526(5) 0.1197(2) 0.2782(3) 0.072(2) 1.000 . Uani d ?
O4 0.2026(6) 0.0788(2) 0.3740(3) 0.091(2) 1.000 . Uani d ?
O5 0.1189(5) 0.2437(2) 0.3192(3) 0.053(1) 1.000 . Uani d ?
O6 0.3320(5) 0.2694(2) 0.3255(3) 0.072(2) 1.000 . Uani d ?
O7 0.2254(6) 0.2970(3) 0.4138(4) 0.105(2) 1.000 . Uani d ?
N1 0.2862(4) 0.1758(2) 0.1529(3) 0.033(1) 1.000 . Uani d ?
N2 0.4350(5) 0.1907(2) 0.0767(3) 0.038(1) 1.000 . Uani d ?
N3 0.0770(4) 0.2569(2) 0.1527(3) 0.032(1) 1.000 . Uani d ?
N4 0.0386(5) 0.3126(2) 0.0478(3) 0.033(1) 1.000 . Uani d ?
N5 0.1702(7) 0.1145(2) 0.3218(3) 0.060(2) 1.000 . Uani d ?
N6 0.2237(6) 0.2704(2) 0.3524(3) 0.048(2) 1.000 . Uani d ?
C1 0.2808(6) 0.2703(2) 0.0882(4) 0.041(2) 1.000 . Uani d ?
C2 0.3319(6) 0.2122(2) 0.1068(3) 0.034(2) 1.000 . Uani d ?
C3 0.4547(6) 0.1368(2) 0.1023(3) 0.036(2) 1.000 . Uani d ?
C4 0.3631(6) 0.1276(2) 0.1502(3) 0.034(2) 1.000 . Uani d ?
C5 0.5192(6) 0.2205(3) 0.0320(4) 0.050(2) 1.000 . Uani d ?
C6 0.5467(6) 0.0985(2) 0.0683(4) 0.047(2) 1.000 . Uani d ?
C7 0.5094(7) 0.0877(3) -0.0133(4) 0.064(2) 1.000 . Uani d ?
C8 0.590(1) 0.0536(4) -0.0464(5) 0.088(3) 1.000 . Uani d ?
C9 0.708(1) 0.0305(4) -0.0006(7) 0.113(4) 1.000 . Uani d ?
C10 0.7487(9) 0.0410(4) 0.0797(6) 0.096(3) 1.000 . Uani d ?
C11 0.6679(7) 0.0752(3) 0.1153(4) 0.064(2) 1.000 . Uani d ?
C12 0.3337(6) 0.0743(2) 0.1861(4) 0.040(2) 1.000 . Uani d ?
C13 0.4413(7) 0.0465(3) 0.2384(4) 0.055(2) 1.000 . Uani d ?
C14 0.4160(10) -0.0049(3) 0.2671(5) 0.075(3) 1.000 . Uani d ?
C15 0.286(1) -0.0271(3) 0.2479(5) 0.087(3) 1.000 . Uani d ?
C16 0.1784(9) 0.0005(3) 0.1978(5) 0.078(3) 1.000 . Uani d ?
C17 0.2015(7) 0.0515(3) 0.1666(4) 0.053(2) 1.000 . Uani d ?
C18 0.1311(6) 0.2776(2) 0.0949(3) 0.033(2) 1.000 . Uani d ?
C19 -0.0805(6) 0.3154(2) 0.0787(3) 0.034(2) 1.000 . Uani d ?
C20 -0.0564(5) 0.2803(2) 0.1440(3) 0.032(2) 1.000 . Uani d ?
C21 0.0509(6) 0.3391(3) -0.0265(4) 0.047(2) 1.000 . Uani d ?
C22 -0.2024(6) 0.3510(2) 0.0413(3) 0.037(2) 1.000 . Uani d ?
C23 -0.2082(7) 0.4042(3) 0.0689(4) 0.049(2) 1.000 . Uani d ?
C24 -0.3206(9) 0.4387(3) 0.0342(5) 0.073(3) 1.000 . Uani d ?
C25 -0.4233(8) 0.4204(4) -0.0295(5) 0.073(3) 1.000 . Uani d ?
C26 -0.4172(7) 0.3674(4) -0.0575(4) 0.067(3) 1.000 . Uani d ?
C27 -0.3050(6) 0.3325(3) -0.0214(4) 0.048(2) 1.000 . Uani d ?
C28 -0.1543(5) 0.2659(2) 0.1928(3) 0.033(2) 1.000 . Uani d ?
C29 -0.2302(7) 0.3067(3) 0.2205(4) 0.060(2) 1.000 . Uani d ?
C30 -0.3261(8) 0.2933(4) 0.2647(5) 0.077(3) 1.000 . Uani d ?
C31 -0.3480(7) 0.2406(4) 0.2826(4) 0.075(3) 1.000 . Uani d ?
C32 -0.2740(8) 0.1993(3) 0.2572(5) 0.067(3) 1.000 . Uani d ?
C33 -0.1773(7) 0.2119(3) 0.2115(4) 0.048(2) 1.000 . Uani d ?
C34 0.3861(7) 0.3605(3) 0.1132(5) 0.067(2) 1.000 . Uani d ?
C35 0.2867(7) 0.4008(3) 0.1396(4) 0.053(2) 1.000 . Uani d ?
C36 0.2372(8) 0.4456(3) 0.0922(5) 0.068(2) 1.000 . Uani d ?
C37 0.1564(10) 0.4865(3) 0.1189(6) 0.088(3) 1.000 . Uani d ?
C38 0.1241(10) 0.4800(4) 0.1920(6) 0.098(3) 1.000 . Uani d ?
C39 0.1692(10) 0.4347(4) 0.2385(5) 0.092(3) 1.000 . Uani d ?
C40 0.2514(8) 0.3955(3) 0.2124(4) 0.067(2) 1.000 . Uani d ?
H1 0.2845 0.2789 0.0345 0.043 1.000 . Uiso c ?
H5A 0.5848 0.1959 0.0175 0.052 1.000 . Uiso c ?
H5B 0.4598 0.2360 -0.0144 0.052 1.000 . Uiso c ?
H5C 0.5692 0.2493 0.0647 0.052 1.000 . Uiso c ?
H7 0.4259 0.1047 -0.0467 0.071 1.000 . Uiso c ?
H8 0.5696 0.0451 -0.1013 0.090 1.000 . Uiso c ?
H9 0.7619 0.0066 -0.0229 0.099 1.000 . Uiso c ?
H10 0.8357 0.0258 0.1099 0.102 1.000 . Uiso c ?
H11 0.6931 0.0822 0.1713 0.069 1.000 . Uiso c ?
H13 0.5341 0.0626 0.2552 0.060 1.000 . Uiso c ?
H14 0.4892 -0.0259 0.3005 0.078 1.000 . Uiso c ?
H15 0.2658 -0.0613 0.2681 0.084 1.000 . Uiso c ?
H16 0.0866 -0.0161 0.1829 0.081 1.000 . Uiso c ?
H17 0.1260 0.0705 0.1325 0.056 1.000 . Uiso c ?
H21A 0.1414 0.3317 -0.0353 0.055 1.000 . Uiso c ?
H21B -0.0200 0.3253 -0.0696 0.055 1.000 . Uiso c ?
H21C 0.0393 0.3780 -0.0219 0.055 1.000 . Uiso c ?
H23 -0.1346 0.4176 0.1115 0.057 1.000 . Uiso c ?
H24 -0.3281 0.4750 0.0546 0.078 1.000 . Uiso c ?
H25 -0.4959 0.4442 -0.0539 0.075 1.000 . Uiso c ?
H26 -0.4901 0.3547 -0.1006 0.076 1.000 . Uiso c ?
H27 -0.3013 0.2965 -0.0417 0.055 1.000 . Uiso c ?
H29 -0.2129 0.3453 0.2108 0.061 1.000 . Uiso c ?
H30 -0.3821 0.3208 0.2815 0.080 1.000 . Uiso c ?
H31 -0.4137 0.2319 0.3125 0.082 1.000 . Uiso c ?
H32 -0.2852 0.1617 0.2730 0.078 1.000 . Uiso c ?
H33 -0.1263 0.1832 0.1934 0.056 1.000 . Uiso c ?
H34A 0.4797 0.3739 0.1324 0.069 1.000 . Uiso c ?
H34B 0.3641 0.3603 0.0560 0.069 1.000 . Uiso c ?
H36 0.2580 0.4496 0.0403 0.075 1.000 . Uiso c ?
H37 0.1251 0.5180 0.0875 0.096 1.000 . Uiso c ?
H38 0.0703 0.5077 0.2094 0.102 1.000 . Uiso c ?
H39 0.1430 0.4307 0.2886 0.096 1.000 . Uiso c ?
H40 0.2832 0.3642 0.2445 0.074 1.000 . Uiso c ?
Cl1 0.0629(4) 0.4054(2) 0.4561(2) 0.159(2) 1.000 . Uani d ?
Cl2 -0.1105(4) 0.3200(2) 0.4937(2) 0.176(2) 1.000 . Uani d ?
C41 -0.064(1) 0.3592(5) 0.4214(7) 0.117(4) 1.000 . Uani d ?
H41A -0.1436 0.3784 0.3943 0.137 1.000 . Uiso c ?
H41B -0.0298 0.3350 0.3875 0.137 1.000 . Uiso c ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 164 0.018 0.009
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 144 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N 0 24 0.031 0.018
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0 28 0.049 0.032
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cu 0 4 -1.965 0.589
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl 0 8 0.364 0.702
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
? ? ?
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 CU1 O5 86.9(2) . . . yes
O2 CU1 N1 92.9(2) . . . yes
O2 CU1 N3 174.5(2) . . . yes
O5 CU1 N1 165.1(2) . . . yes
O5 CU1 N3 90.3(2) . . . yes
N1 CU1 N3 91.0(2) . . . yes
C1 O1 C34 115.0(4) . . . yes
CU1 O2 N5 108.4(3) . . . yes
CU1 O5 N6 104.0(4) . . . yes
CU1 N1 C2 118.7(4) . . . yes
CU1 N1 C4 132.1(4) . . . yes
C2 N1 C4 105.9(5) . . . yes
C2 N2 C3 107.8(5) . . . yes
C2 N2 C5 125.9(5) . . . yes
C3 N2 C5 126.1(5) . . . yes
CU1 N3 C18 122.1(3) . . . yes
CU1 N3 C20 130.9(4) . . . yes
C18 N3 C20 107.0(4) . . . yes
C18 N4 C19 107.4(5) . . . yes
C18 N4 C21 128.1(5) . . . yes
C19 N4 C21 124.3(4) . . . yes
O2 N5 O3 117.9(5) . . . yes
O2 N5 O4 117.9(6) . . . yes
O3 N5 O4 124.2(7) . . . yes
O5 N6 O6 119.9(5) . . . yes
O5 N6 O7 120.9(6) . . . yes
O6 N6 O7 119.2(6) . . . yes
O1 C1 C2 106.3(4) . . . yes
O1 C1 C18 112.9(5) . . . yes
O1 C1 H1 108.8 . . . no
C2 C1 C18 112.0(5) . . . yes
C2 C1 H1 108.8 . . . no
C18 C1 H1 108.0 . . . no
N1 C2 N2 111.2(5) . . . yes
N1 C2 C1 127.3(5) . . . yes
N2 C2 C1 121.5(5) . . . yes
N2 C3 C4 106.5(5) . . . yes
N2 C3 C6 120.7(5) . . . yes
C4 C3 C6 132.2(5) . . . yes
N1 C4 C3 108.6(5) . . . yes
N1 C4 C12 123.6(5) . . . yes
C3 C4 C12 127.4(5) . . . yes
N2 C5 H5A 109.4 . . . no
N2 C5 H5B 109.7 . . . no
N2 C5 H5C 108.9 . . . no
H5A C5 H5B 110.1 . . . no
H5A C5 H5C 109.3 . . . no
H5B C5 H5C 109.5 . . . no
C3 C6 C7 118.2(5) . . . yes
C3 C6 C11 121.9(6) . . . yes
C7 C6 C11 119.9(6) . . . yes
C6 C7 C8 120.1(6) . . . yes
C6 C7 H7 120.1 . . . no
C8 C7 H7 119.8 . . . no
C7 C8 C9 120.3(9) . . . yes
C7 C8 H8 123.5 . . . no
C9 C8 H8 116.1 . . . no
C8 C9 C10 120(1) . . . yes
C8 C9 H9 120.5 . . . no
C10 C9 H9 118.5 . . . no
C9 C10 C11 119.9(8) . . . yes
C9 C10 H10 119.0 . . . no
C11 C10 H10 121.0 . . . no
C6 C11 C10 118.8(7) . . . yes
C6 C11 H11 120.0 . . . no
C10 C11 H11 121.2 . . . no
C4 C12 C13 120.0(5) . . . yes
C4 C12 C17 120.8(5) . . . yes
C13 C12 C17 119.2(6) . . . yes
C12 C13 C14 119.9(6) . . . yes
C12 C13 H13 120.8 . . . no
C14 C13 H13 119.3 . . . no
C13 C14 C15 120.6(7) . . . yes
C13 C14 H14 121.6 . . . no
C15 C14 H14 117.8 . . . no
C14 C15 C16 119.9(7) . . . yes
C14 C15 H15 121.7 . . . no
C16 C15 H15 118.4 . . . no
C15 C16 C17 120.8(8) . . . yes
C15 C16 H16 119.4 . . . no
C17 C16 H16 119.8 . . . no
C12 C17 C16 119.7(6) . . . yes
C12 C17 H17 120.3 . . . no
C16 C17 H17 120.0 . . . no
N3 C18 N4 110.9(5) . . . yes
N3 C18 C1 125.4(5) . . . yes
N4 C18 C1 123.2(5) . . . yes
N4 C19 C20 106.5(4) . . . yes
N4 C19 C22 121.3(5) . . . yes
C20 C19 C22 132.2(6) . . . yes
N3 C20 C19 108.1(5) . . . yes
N3 C20 C28 124.4(5) . . . yes
C19 C20 C28 127.4(5) . . . yes
N4 C21 H21A 109.3 . . . no
N4 C21 H21B 109.6 . . . no
N4 C21 H21C 109.0 . . . no
H21A C21 H21B 110.0 . . . no
H21A C21 H21C 109.4 . . . no
H21B C21 H21C 109.6 . . . no
C19 C22 C23 119.1(5) . . . yes
C19 C22 C27 121.1(5) . . . yes
C23 C22 C27 119.8(5) . . . yes
C22 C23 C24 120.3(6) . . . yes
C22 C23 H23 119.8 . . . no
C24 C23 H23 119.9 . . . no
C23 C24 C25 120.1(7) . . . yes
C23 C24 H24 121.0 . . . no
C25 C24 H24 118.9 . . . no
C24 C25 C26 119.8(7) . . . yes
C24 C25 H25 119.7 . . . no
C26 C25 H25 120.5 . . . no
C25 C26 C27 119.8(6) . . . yes
C25 C26 H26 119.3 . . . no
C27 C26 H26 120.9 . . . no
C22 C27 C26 120.2(6) . . . yes
C22 C27 H27 120.8 . . . no
C26 C27 H27 118.9 . . . no
C20 C28 C29 120.5(5) . . . yes
C20 C28 C33 121.7(5) . . . yes
C29 C28 C33 117.8(6) . . . yes
C28 C29 C30 120.7(7) . . . yes
C28 C29 H29 119.8 . . . no
C30 C29 H29 119.4 . . . no
C29 C30 C31 121.1(8) . . . yes
C29 C30 H30 121.3 . . . no
C31 C30 H30 117.5 . . . no
C30 C31 C32 119.7(8) . . . yes
C30 C31 H31 120.4 . . . no
C32 C31 H31 119.9 . . . no
C31 C32 C33 120.1(7) . . . yes
C31 C32 H32 119.6 . . . no
C33 C32 H32 120.1 . . . no
C28 C33 C32 120.4(6) . . . yes
C28 C33 H33 119.3 . . . no
C32 C33 H33 120.2 . . . no
O1 C34 C35 114.0(6) . . . yes
O1 C34 H34A 109.4 . . . no
O1 C34 H34B 108.8 . . . no
C35 C34 H34A 107.9 . . . no
C35 C34 H34B 108.0 . . . no
H34A C34 H34B 108.8 . . . no
C34 C35 C36 119.3(7) . . . yes
C34 C35 C40 121.7(6) . . . yes
C36 C35 C40 118.9(7) . . . yes
C35 C36 C37 120.4(8) . . . yes
C35 C36 H36 120.3 . . . no
C37 C36 H36 119.3 . . . no
C36 C37 C38 119.1(8) . . . yes
C36 C37 H37 120.8 . . . no
C38 C37 H37 120.2 . . . no
C37 C38 C39 120.9(9) . . . yes
C37 C38 H38 118.3 . . . no
C39 C38 H38 120.7 . . . no
C38 C39 C40 119.4(9) . . . yes
C38 C39 H39 119.2 . . . no
C40 C39 H39 121.4 . . . no
C35 C40 C39 121.3(7) . . . yes
C35 C40 H40 119.2 . . . no
C39 C40 H40 119.5 . . . no
CL1 C41 CL2 114.4(6) . . . yes
CL1 C41 H41A 107.8 . . . no
CL1 C41 H41B 107.0 . . . no
CL2 C41 H41A 108.1 . . . no
CL2 C41 H41B 107.5 . . . no
H41A C41 H41B 112.1 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
CU1 O2 1.968(4) . . yes
CU1 O5 2.006(5) . . yes
CU1 N1 1.997(5) . . yes
CU1 N3 1.965(4) . . yes
O1 C1 1.415(7) . . yes
O1 C34 1.436(8) . . yes
O2 N5 1.286(8) . . yes
O3 N5 1.219(8) . . yes
O4 N5 1.232(7) . . yes
O5 N6 1.230(7) . . yes
O6 N6 1.250(8) . . yes
O7 N6 1.233(8) . . yes
N1 C2 1.330(7) . . yes
N1 C4 1.390(7) . . yes
N2 C2 1.340(8) . . yes
N2 C3 1.374(7) . . yes
N2 C5 1.443(8) . . yes
N3 C18 1.329(8) . . yes
N3 C20 1.392(7) . . yes
N4 C18 1.356(6) . . yes
N4 C19 1.388(8) . . yes
N4 C21 1.460(8) . . yes
C1 C2 1.497(8) . . yes
C1 C18 1.501(8) . . yes
C1 H1 0.96 . . no
C3 C4 1.369(9) . . yes
C3 C6 1.500(9) . . yes
C4 C12 1.485(8) . . yes
C5 H5A 0.95 . . no
C5 H5B 0.95 . . no
C5 H5C 0.95 . . no
C6 C7 1.389(10) . . yes
C6 C11 1.383(9) . . yes
C7 C8 1.35(1) . . yes
C7 H7 0.97 . . no
C8 C9 1.35(1) . . yes
C8 H8 0.94 . . no
C9 C10 1.37(2) . . yes
C9 H9 0.92 . . no
C10 C11 1.38(1) . . yes
C10 H10 0.96 . . no
C11 H11 0.95 . . no
C12 C13 1.384(8) . . yes
C12 C17 1.369(9) . . yes
C13 C14 1.38(1) . . yes
C13 H13 0.96 . . no
C14 C15 1.35(1) . . yes
C14 H14 0.95 . . no
C15 C16 1.36(1) . . yes
C15 H15 0.93 . . no
C16 C17 1.38(1) . . yes
C16 H16 0.96 . . no
C17 H17 0.95 . . no
C19 C20 1.383(8) . . yes
C19 C22 1.484(7) . . yes
C20 C28 1.456(8) . . yes
C21 H21A 0.95 . . no
C21 H21B 0.95 . . no
C21 H21C 0.95 . . no
C22 C23 1.376(8) . . yes
C22 C27 1.361(8) . . yes
C23 C24 1.392(10) . . yes
C23 H23 0.95 . . no
C24 C25 1.37(1) . . yes
C24 H24 0.95 . . no
C25 C26 1.38(1) . . yes
C25 H25 0.93 . . no
C26 C27 1.404(9) . . yes
C26 H26 0.95 . . no
C27 H27 0.94 . . no
C28 C29 1.383(9) . . yes
C28 C33 1.376(9) . . yes
C29 C30 1.38(1) . . yes
C29 H29 0.97 . . no
C30 C31 1.34(1) . . yes
C30 H30 0.95 . . no
C31 C32 1.36(1) . . yes
C31 H31 0.93 . . no
C32 C33 1.40(1) . . yes
C32 H32 0.96 . . no
C33 H33 0.95 . . no
C34 C35 1.52(1) . . yes
C34 H34A 0.95 . . no
C34 H34B 0.96 . . no
C35 C36 1.372(9) . . yes
C35 C40 1.38(1) . . yes
C36 C37 1.41(1) . . yes
C36 H36 0.97 . . no
C37 C38 1.38(2) . . yes
C37 H37 0.94 . . no
C38 C39 1.37(1) . . yes
C38 H38 0.94 . . no
C39 C40 1.38(1) . . yes
C39 H39 0.96 . . no
C40 H40 0.94 . . no
CL1 C41 1.67(1) . . yes
CL2 C41 1.71(1) . . yes
C41 H41A 0.93 . . no
C41 H41B 0.94 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O1 C30 3.172(8) . 1_655 no
O1 C31 3.527(8) . 1_655 no
O2 C26 3.372(7) . 4_655 no
O3 C21 3.510(9) . 4 no
O4 C21 3.203(9) . 4 no
O5 C21 3.510(8) . 4 no
O6 C31 3.442(9) . 1_655 no
O6 C5 3.598(8) . 4 no
O7 N2 3.066(7) . 4 no
O7 C5 3.122(8) . 4 no
O7 C41 3.23(1) . . no
O7 CL1 3.232(8) . . no
O7 C2 3.243(8) . 4 no
O7 C1 3.342(9) . 4 no
N3 CL2 3.450(5) . 4_554 no
N4 CL2 3.548(6) . 4_554 no
N5 C21 3.296(9) . 4 no
C5 C27 3.443(9) . 1_655 no
C7 C9 3.60(1) . 3_655 no
C18 CL2 3.492(6) . 4_554 no
C19 CL2 3.565(7) . 4_554 no
C20 CL2 3.490(7) . 4_554 no
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
CU1 O2 N5 O3 . . . . 4.6(7) no
CU1 O2 N5 O4 . . . . -175.8(5) no
CU1 O5 N6 O6 . . . . 3.2(6) no
CU1 O5 N6 O7 . . . . -174.5(5) no
CU1 N1 C2 N2 . . . . 160.7(3) no
CU1 N1 C2 C1 . . . . -19.1(7) no
CU1 N1 C4 C3 . . . . -158.4(4) no
CU1 N1 C4 C12 . . . . 28.5(7) no
CU1 N3 C18 N4 . . . . 178.8(3) no
CU1 N3 C18 C1 . . . . -9.1(7) no
CU1 N3 C20 C19 . . . . -179.7(4) no
CU1 N3 C20 C28 . . . . -3.8(7) no
O1 C1 C2 N1 . . . . 97.7(6) no
O1 C1 C2 N2 . . . . -82.1(6) no
O1 C1 C18 N3 . . . . -77.4(7) no
O1 C1 C18 N4 . . . . 93.6(6) no
O1 C34 C35 C36 . . . . -151.0(6) no
O1 C34 C35 C40 . . . . 33.1(8) no
O2 CU1 O5 N6 . . . . 82.3(4) no
O2 CU1 N1 C2 . . . . -143.0(4) no
O2 CU1 N1 C4 . . . . 13.7(4) no
O2 CU1 N3 C18 . . . . -163(1) no
O2 CU1 N3 C20 . . . . 16(2) no
O5 CU1 O2 N5 . . . . 82.1(4) no
O5 CU1 N1 C2 . . . . -54.2(8) no
O5 CU1 N1 C4 . . . . 102.5(8) no
O5 CU1 N3 C18 . . . . 137.3(4) no
O5 CU1 N3 C20 . . . . -42.6(4) no
N1 CU1 O2 N5 . . . . -112.8(4) no
N1 CU1 O5 N6 . . . . -7.3(9) no
N1 CU1 N3 C18 . . . . -27.9(4) no
N1 CU1 N3 C20 . . . . 152.3(4) no
N1 C2 N2 C3 . . . . 2.0(6) no
N1 C2 N2 C5 . . . . -172.5(5) no
N1 C2 C1 C18 . . . . -26.0(7) no
N1 C4 C3 N2 . . . . 0.8(5) no
N1 C4 C3 C6 . . . . -169.7(5) no
N1 C4 C12 C13 . . . . -127.6(6) no
N1 C4 C12 C17 . . . . 54.0(8) no
N2 C2 N1 C4 . . . . -1.5(5) no
N2 C2 C1 C18 . . . . 154.2(5) no
N2 C3 C4 C12 . . . . 173.5(5) no
N2 C3 C6 C7 . . . . -60.8(7) no
N2 C3 C6 C11 . . . . 117.6(7) no
N3 CU1 O2 N5 . . . . 22(2) no
N3 CU1 O5 N6 . . . . -102.4(4) no
N3 CU1 N1 C2 . . . . 40.8(4) no
N3 CU1 N1 C4 . . . . -162.5(4) no
N3 C18 N4 C19 . . . . 1.6(6) no
N3 C18 N4 C21 . . . . -172.9(5) no
N3 C18 C1 C2 . . . . 42.4(7) no
N3 C20 C19 N4 . . . . 0.5(6) no
N3 C20 C19 C22 . . . . 180.0(5) no
N3 C20 C28 C29 . . . . 137.9(5) no
N3 C20 C28 C33 . . . . -43.7(7) no
N4 C18 N3 C20 . . . . -1.2(6) no
N4 C18 C1 C2 . . . . -146.5(5) no
N4 C19 C20 C28 . . . . -175.2(5) no
N4 C19 C22 C23 . . . . -92.4(7) no
N4 C19 C22 C27 . . . . 85.0(7) no
C1 O1 C34 C35 . . . . 91.9(7) no
C1 C2 N1 C4 . . . . 178.7(5) no
C1 C2 N2 C3 . . . . -178.1(4) no
C1 C2 N2 C5 . . . . 7.3(8) no
C1 C18 N3 C20 . . . . 170.8(5) no
C1 C18 N4 C19 . . . . -170.6(5) no
C1 C18 N4 C21 . . . . 14.9(8) no
C2 N1 C4 C3 . . . . 0.4(5) no
C2 N1 C4 C12 . . . . -172.7(5) no
C2 N2 C3 C4 . . . . -1.7(5) no
C2 N2 C3 C6 . . . . 170.1(5) no
C2 C1 O1 C34 . . . . 154.5(5) no
C3 C4 C12 C13 . . . . 60.7(8) no
C3 C4 C12 C17 . . . . -117.8(7) no
C3 C6 C7 C8 . . . . 179.8(7) no
C3 C6 C11 C10 . . . . -179.0(7) no
C4 C3 N2 C5 . . . . 172.8(5) no
C4 C3 C6 C7 . . . . 108.6(8) no
C4 C3 C6 C11 . . . . -73.0(8) no
C4 C12 C13 C14 . . . . -175.4(7) no
C4 C12 C17 C16 . . . . 176.9(7) no
C5 N2 C3 C6 . . . . -15.3(8) no
C6 C3 C4 C12 . . . . 3.0(9) no
C6 C7 C8 C9 . . . . -1(1) no
C6 C11 C10 C9 . . . . 0(1) no
C7 C6 C11 C10 . . . . 0(1) no
C7 C8 C9 C10 . . . . 0(1) no
C8 C7 C6 C11 . . . . 1(1) no
C8 C9 C10 C11 . . . . 0(1) no
C12 C13 C14 C15 . . . . -3(1) no
C12 C17 C16 C15 . . . . 0(1) no
C13 C12 C17 C16 . . . . -1(1) no
C13 C14 C15 C16 . . . . 1(1) no
C14 C13 C12 C17 . . . . 3(1) no
C14 C15 C16 C17 . . . . 0(1) no
C18 N3 C20 C19 . . . . 0.4(6) no
C18 N3 C20 C28 . . . . 176.3(5) no
C18 N4 C19 C20 . . . . -1.3(6) no
C18 N4 C19 C22 . . . . 179.2(5) no
C18 C1 O1 C34 . . . . -82.4(7) no
C19 C20 C28 C29 . . . . -47.1(8) no
C19 C20 C28 C33 . . . . 131.4(6) no
C19 C22 C23 C24 . . . . 179.2(7) no
C19 C22 C27 C26 . . . . -178.0(6) no
C20 C19 N4 C21 . . . . 173.5(5) no
C20 C19 C22 C23 . . . . 88.2(8) no
C20 C19 C22 C27 . . . . -94.3(8) no
C20 C28 C29 C30 . . . . 178.0(5) no
C20 C28 C33 C32 . . . . -178.7(5) no
C21 N4 C19 C22 . . . . -6.0(8) no
C22 C19 C20 C28 . . . . 4.2(10) no
C22 C23 C24 C25 . . . . -2(1) no
C22 C27 C26 C25 . . . . 0(1) no
C23 C22 C27 C26 . . . . 0(1) no
C23 C24 C25 C26 . . . . 1(1) no
C24 C23 C22 C27 . . . . 1(1) no
C24 C25 C26 C27 . . . . 0(1) no
C28 C29 C30 C31 . . . . 0.5(10) no
C28 C33 C32 C31 . . . . 1.0(9) no
C29 C28 C33 C32 . . . . -0.2(8) no
C29 C30 C31 C32 . . . . 0(1) no
C30 C29 C28 C33 . . . . -0.5(8) no
C30 C31 C32 C33 . . . . -1.0(10) no
C34 C35 C36 C37 . . . . -173.7(7) no
C34 C35 C40 C39 . . . . 175.1(7) no
C35 C36 C37 C38 . . . . -1(1) no
C35 C40 C39 C38 . . . . -1(1) no
C36 C35 C40 C39 . . . . 0(1) no
C36 C37 C38 C39 . . . . 0(1) no
C37 C36 C35 C40 . . . . 2(1) no
C37 C38 C39 C40 . . . . 1(1) no
