#------------------------------------------------------------------------------
#$Date: 2018-08-08 10:38:11 +0300 (Wed, 08 Aug 2018) $
#$Revision: 209476 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/34/4323488.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_4323488
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            'C44 H38 Cl2 Cu N4 O2'
_chemical_formula_weight         789.26
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.52(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.171(5)
_cell_length_b                   13.988(3)
_cell_length_c                   17.897(5)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    303.2
_cell_measurement_theta_max      16.5
_cell_measurement_theta_min      14.6
_cell_volume                     3970.9(19)
_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      303.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      0.01057
_diffrn_orient_matrix_UB_12      -0.03118
_diffrn_orient_matrix_UB_13      0.05327
_diffrn_orient_matrix_UB_21      0.01443
_diffrn_orient_matrix_UB_22      0.06358
_diffrn_orient_matrix_UB_23      0.02742
_diffrn_orient_matrix_UB_31      -0.06046
_diffrn_orient_matrix_UB_32      0.00980
_diffrn_orient_matrix_UB_33      -0.00830
_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  0.09251
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       20
_diffrn_reflns_number            6409
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.09
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        -15.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.344
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.435
_exptl_absorpt_correction_type
;
\DF (DIFABS; Walker & Stuart, 1983)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1636.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.507
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     468
_refine_ls_number_reflns         3420
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0837
_refine_ls_shift/esd_max         0.1650
_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         0.0923
_reflns_number_observed          3420
_reflns_number_total             6171
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ic961204c_3.cif
_cod_data_source_block           s332-2
_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        3970(1)
_cod_original_sg_symbol_H-M      'P 21/a '
_cod_original_formula_sum        'C44 H38 Cl2 Cu N4 O2 '
_cod_database_code               4323488
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'1/2-x,1/2+y,   -z'
'   -x,   -y,   -z'
'1/2+x,1/2-y,   +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 0.21214(8) 0.2275(1) 0.23781(8) 0.0440(4) 1.000 . Uani d ?
Cl1 0.2241(2) 0.2308(2) 0.1191(1) 0.0638(8) 1.000 . Uani d ?
Cl2 0.3418(1) 0.1916(2) 0.3273(2) 0.0587(8) 1.000 . Uani d ?
O1 0.1057(4) 0.3154(5) 0.4046(4) 0.055(2) 1.000 . Uani d ?
N1 0.1476(4) 0.3462(5) 0.2379(4) 0.041(2) 1.000 . Uani d ?
N2 0.0438(4) 0.4344(5) 0.2452(4) 0.039(2) 1.000 . Uani d ?
N3 0.1430(4) 0.1479(6) 0.2812(4) 0.040(2) 1.000 . Uani d ?
N4 0.0604(4) 0.1072(6) 0.3434(4) 0.039(2) 1.000 . Uani d ?
C1 0.0671(5) 0.2822(7) 0.3214(5) 0.044(3) 1.000 . Uani d ?
C2 0.0876(5) 0.3520(6) 0.2675(5) 0.035(2) 1.000 . Uani d ?
C3 0.0778(5) 0.4842(6) 0.1996(5) 0.037(3) 1.000 . Uani d ?
C4 0.1431(5) 0.4330(7) 0.1961(5) 0.042(3) 1.000 . Uani d ?
C5 -0.0234(6) 0.4656(8) 0.2696(6) 0.062(4) 1.000 . Uani d ?
C6 0.0440(6) 0.5780(7) 0.1631(5) 0.044(3) 1.000 . Uani d ?
C7 -0.0394(6) 0.5859(7) 0.1087(6) 0.055(3) 1.000 . Uani d ?
C8 -0.0702(7) 0.6700(9) 0.0713(6) 0.068(4) 1.000 . Uani d ?
C9 -0.0210(8) 0.7481(8) 0.0852(7) 0.068(4) 1.000 . Uani d ?
C10 0.0621(8) 0.7442(7) 0.1388(7) 0.066(4) 1.000 . Uani d ?
C11 0.0935(6) 0.6592(7) 0.1773(6) 0.056(3) 1.000 . Uani d ?
C12 0.2036(6) 0.4629(7) 0.1606(5) 0.045(3) 1.000 . Uani d ?
C13 0.1791(6) 0.5104(8) 0.0881(6) 0.057(3) 1.000 . Uani d ?
C14 0.2380(8) 0.5460(8) 0.0589(7) 0.075(4) 1.000 . Uani d ?
C15 0.3224(8) 0.5327(10) 0.1053(9) 0.087(5) 1.000 . Uani d ?
C16 0.3481(7) 0.484(1) 0.1765(7) 0.082(5) 1.000 . Uani d ?
C17 0.2909(6) 0.4506(8) 0.2051(6) 0.058(3) 1.000 . Uani d ?
C18 0.0927(5) 0.1800(7) 0.3150(5) 0.040(3) 1.000 . Uani d ?
C19 0.0944(5) 0.0242(7) 0.3278(5) 0.038(3) 1.000 . Uani d ?
C20 0.1446(5) 0.0486(7) 0.2878(5) 0.040(3) 1.000 . Uani d ?
C21 -0.0002(6) 0.1138(7) 0.3824(5) 0.053(3) 1.000 . Uani d ?
C22 0.0712(5) -0.0732(7) 0.3497(5) 0.041(3) 1.000 . Uani d ?
C23 0.0912(6) -0.0972(8) 0.4308(6) 0.059(3) 1.000 . Uani d ?
C24 0.0684(7) -0.1880(10) 0.4494(7) 0.070(4) 1.000 . Uani d ?
C25 0.0261(8) -0.2480(9) 0.3875(10) 0.084(5) 1.000 . Uani d ?
C26 0.0049(7) -0.2241(9) 0.3090(8) 0.073(4) 1.000 . Uani d ?
C27 0.0285(6) -0.1376(9) 0.2903(6) 0.065(4) 1.000 . Uani d ?
C28 0.1903(5) -0.0135(7) 0.2531(5) 0.044(3) 1.000 . Uani d ?
C29 0.2399(6) -0.0903(8) 0.2971(6) 0.060(3) 1.000 . Uani d ?
C30 0.2815(7) -0.1481(8) 0.2623(7) 0.070(4) 1.000 . Uani d ?
C31 0.2775(8) -0.1312(9) 0.1860(8) 0.077(5) 1.000 . Uani d ?
C32 0.2296(8) -0.0582(9) 0.1425(7) 0.073(4) 1.000 . Uani d ?
C33 0.1868(7) 0.0005(8) 0.1750(6) 0.061(3) 1.000 . Uani d ?
C34 0.1933(6) 0.2952(7) 0.4480(6) 0.058(3) 1.000 . Uani d ?
C35 0.2081(6) 0.2084(7) 0.5012(6) 0.052(3) 1.000 . Uani d ?
C36 0.1665(7) 0.2012(9) 0.5539(7) 0.069(4) 1.000 . Uani d ?
C37 0.1842(9) 0.123(1) 0.6072(6) 0.082(5) 1.000 . Uani d ?
C38 0.2403(9) 0.0548(10) 0.6068(7) 0.080(4) 1.000 . Uani d ?
C39 0.2806(7) 0.0626(8) 0.5554(7) 0.074(4) 1.000 . Uani d ?
C40 0.2657(6) 0.1387(8) 0.5020(6) 0.064(4) 1.000 . Uani d ?
H5A -0.0027 0.4702 0.3269 0.073 1.000 . Uiso c ?
H5B -0.0435 0.5261 0.2464 0.073 1.000 . Uiso c ?
H5C -0.0682 0.4203 0.2516 0.073 1.000 . Uiso c ?
H7 -0.0752 0.5314 0.0972 0.067 1.000 . Uiso c ?
H8 -0.1277 0.6736 0.0349 0.081 1.000 . Uiso c ?
H9 -0.0430 0.8062 0.0575 0.082 1.000 . Uiso c ?
H10 0.0971 0.7993 0.1495 0.078 1.000 . Uiso c ?
H11 0.1503 0.6560 0.2141 0.067 1.000 . Uiso c ?
H13 0.1208 0.5196 0.0570 0.068 1.000 . Uiso c ?
H14 0.2207 0.5785 0.0085 0.091 1.000 . Uiso c ?
H15 0.3636 0.5582 0.0874 0.106 1.000 . Uiso c ?
H16 0.4068 0.4742 0.2065 0.098 1.000 . Uiso c ?
H17 0.3097 0.4188 0.2559 0.069 1.000 . Uiso c ?
H21A -0.0145 0.1790 0.3853 0.064 1.000 . Uiso c ?
H21B -0.0495 0.0788 0.3520 0.064 1.000 . Uiso c ?
H21C 0.0243 0.0882 0.4355 0.064 1.000 . Uiso c ?
H23 0.1201 -0.0531 0.4725 0.071 1.000 . Uiso c ?
H24 0.0823 -0.2066 0.5040 0.085 1.000 . Uiso c ?
H25 0.0102 -0.3094 0.3997 0.101 1.000 . Uiso c ?
H26 -0.0255 -0.2675 0.2674 0.087 1.000 . Uiso c ?
H27 0.0151 -0.1214 0.2353 0.077 1.000 . Uiso c ?
H29 0.2449 -0.1022 0.3509 0.072 1.000 . Uiso c ?
H30 0.3132 -0.2009 0.2916 0.084 1.000 . Uiso c ?
H31 0.3086 -0.1705 0.1637 0.091 1.000 . Uiso c ?
H32 0.2257 -0.0473 0.0887 0.085 1.000 . Uiso c ?
H33 0.1536 0.0509 0.1432 0.071 1.000 . Uiso c ?
H34A 0.2188 0.2849 0.4100 0.069 1.000 . Uiso c ?
H34B 0.2186 0.3491 0.4806 0.069 1.000 . Uiso c ?
H36 0.1267 0.2490 0.5537 0.081 1.000 . Uiso c ?
H37 0.1562 0.1175 0.6437 0.098 1.000 . Uiso c ?
H38 0.2516 0.0016 0.6423 0.096 1.000 . Uiso c ?
H39 0.3205 0.0152 0.5562 0.087 1.000 . Uiso c ?
H40 0.2940 0.1427 0.4658 0.077 1.000 . Uiso c ?
O2 0.9211(7) 0.262(1) 0.1580(9) 0.217(7) 1.000 . Uani d ?
C41 0.910(2) 0.244(3) 0.070(3) 0.32(2) 1.000 . Uani d ?
C42 0.958(2) 0.177(3) 0.083(2) 0.27(2) 1.000 . Uani d ?
H41 0.8537 0.2264 0.0367 0.383 1.000 . Uiso c ?
H42 0.9268 0.2967 0.0465 0.383 1.000 . Uiso c ?
H43 0.9340 0.1233 0.0978 0.325 1.000 . Uiso c ?
H44 0.9680 0.1638 0.0354 0.325 1.000 . Uiso c ?
H45 1.0095 0.1939 0.1255 0.325 1.000 . Uiso c ?
C43 1.081(2) 0.473(2) 0.563(2) 0.22(1) 1.000 . Uiso d ?
C44 1.040(1) 0.506(2) 0.509(2) 0.21(1) 1.000 . Uiso d ?
C44 0.9604 0.4944 0.4909 0.214 1.000 . Uiso c ?
C43 0.9186 0.5269 0.4367 0.225 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 0 176 0.018 0.009
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 152 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O 0 8 0.049 0.032
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N 0 16 0.031 0.018
;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)
;
Cu 0 4 -1.965 0.589
;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
CL1 CU1 CL2 104.9(1) . . . yes
CL1 CU1 N1 103.9(2) . . . yes
CL1 CU1 N3 132.5(2) . . . yes
CL2 CU1 N1 125.8(2) . . . yes
CL2 CU1 N3 100.0(2) . . . yes
N1 CU1 N3 92.9(3) . . . yes
C1 O1 C34 117.7(8) . . . yes
CU1 N1 C2 124.5(6) . . . yes
CU1 N1 C4 129.2(7) . . . yes
C2 N1 C4 105.4(7) . . . yes
C2 N2 C3 107.2(8) . . . yes
C2 N2 C5 125.9(8) . . . yes
C3 N2 C5 126.9(8) . . . yes
CU1 N3 C18 125.9(7) . . . yes
CU1 N3 C20 126.6(7) . . . yes
C18 N3 C20 107.3(8) . . . yes
C18 N4 C19 107.1(8) . . . yes
C18 N4 C21 127.1(8) . . . yes
C19 N4 C21 125.8(8) . . . yes
O1 C1 C2 108.8(7) . . . yes
O1 C1 C18 110.3(6) . . . yes
C2 C1 C18 114.8(9) . . . yes
N1 C2 N2 111.3(8) . . . yes
N1 C2 C1 128.5(8) . . . yes
N2 C2 C1 120.2(8) . . . yes
N2 C3 C4 108.0(8) . . . yes
N2 C3 C6 122.1(8) . . . yes
C4 C3 C6 129.9(9) . . . yes
N1 C4 C3 108.1(9) . . . yes
N1 C4 C12 124.7(8) . . . yes
C3 C4 C12 127.1(9) . . . yes
N2 C5 H5A 109.4 . . . no
N2 C5 H5B 109.5 . . . no
N2 C5 H5C 109.3 . . . no
H5A C5 H5B 109.7 . . . no
H5A C5 H5C 109.3 . . . no
H5B C5 H5C 109.6 . . . no
C3 C6 C7 120.1(8) . . . yes
C3 C6 C11 122.5(7) . . . yes
C7 C6 C11 117.2(9) . . . yes
C6 C7 C8 121.1(9) . . . yes
C6 C7 H7 119.6 . . . no
C8 C7 H7 119.4 . . . no
C7 C8 C9 121.0(9) . . . yes
C7 C8 H8 119.4 . . . no
C9 C8 H8 119.7 . . . no
C8 C9 C10 120(1) . . . yes
C8 C9 H9 120.2 . . . no
C10 C9 H9 119.6 . . . no
C9 C10 C11 118(1) . . . yes
C9 C10 H10 120.8 . . . no
C11 C10 H10 120.2 . . . no
C6 C11 C10 121.5(9) . . . yes
C6 C11 H11 119.1 . . . no
C10 C11 H11 119.4 . . . no
C4 C12 C13 122.3(8) . . . yes
C4 C12 C17 119.6(8) . . . yes
C13 C12 C17 117(1) . . . yes
C12 C13 C14 121.5(9) . . . yes
C12 C13 H13 119.5 . . . no
C14 C13 H13 119.0 . . . no
C13 C14 C15 118(1) . . . yes
C13 C14 H14 121.2 . . . no
C15 C14 H14 120.7 . . . no
C14 C15 C16 121(1) . . . yes
C14 C15 H15 119.5 . . . no
C16 C15 H15 119.1 . . . no
C15 C16 C17 120(1) . . . yes
C15 C16 H16 119.8 . . . no
C17 C16 H16 119.8 . . . no
C12 C17 C16 120.6(9) . . . yes
C12 C17 H17 119.7 . . . no
C16 C17 H17 119.7 . . . no
N3 C18 N4 110.8(8) . . . yes
N3 C18 C1 128.3(9) . . . yes
N4 C18 C1 120.8(9) . . . yes
N4 C19 C20 107.4(8) . . . yes
N4 C19 C22 122.3(9) . . . yes
C20 C19 C22 130.2(9) . . . yes
N3 C20 C19 107.5(8) . . . yes
N3 C20 C28 123.6(9) . . . yes
C19 C20 C28 128.9(9) . . . yes
N4 C21 H21A 109.5 . . . no
N4 C21 H21B 109.6 . . . no
N4 C21 H21C 109.4 . . . no
H21A C21 H21B 109.5 . . . no
H21A C21 H21C 109.3 . . . no
H21B C21 H21C 109.5 . . . no
C19 C22 C23 120.0(8) . . . yes
C19 C22 C27 120.5(9) . . . yes
C23 C22 C27 119.5(10) . . . yes
C22 C23 C24 118.9(9) . . . yes
C22 C23 H23 120.5 . . . no
C24 C23 H23 120.6 . . . no
C23 C24 C25 118(1) . . . yes
C23 C24 H24 120.6 . . . no
C25 C24 H24 121.1 . . . no
C24 C25 C26 122(1) . . . yes
C24 C25 H25 118.8 . . . no
C26 C25 H25 118.3 . . . no
C25 C26 C27 119(1) . . . yes
C25 C26 H26 120.4 . . . no
C27 C26 H26 120.4 . . . no
C22 C27 C26 121(1) . . . yes
C22 C27 H27 119.5 . . . no
C26 C27 H27 119.4 . . . no
C20 C28 C29 121.7(9) . . . yes
C20 C28 C33 121.4(8) . . . yes
C29 C28 C33 116.9(10) . . . yes
C28 C29 C30 120(1) . . . yes
C28 C29 H29 120.1 . . . no
C30 C29 H29 119.7 . . . no
C29 C30 C31 121(1) . . . yes
C29 C30 H30 119.6 . . . no
C31 C30 H30 119.3 . . . no
C30 C31 C32 119(1) . . . yes
C30 C31 H31 120.0 . . . no
C32 C31 H31 120.4 . . . no
C31 C32 C33 120(1) . . . yes
C31 C32 H32 119.6 . . . no
C33 C32 H32 119.5 . . . no
C28 C33 C32 121.2(10) . . . yes
C28 C33 H33 119.5 . . . no
C32 C33 H33 119.2 . . . no
O1 C34 C35 113.0(9) . . . yes
O1 C34 H34A 108.5 . . . no
O1 C34 H34B 108.3 . . . no
C35 C34 H34A 108.6 . . . no
C35 C34 H34B 108.9 . . . no
H34A C34 H34B 109.5 . . . no
C34 C35 C36 118.9(10) . . . yes
C34 C35 C40 121(1) . . . yes
C36 C35 C40 119.5(10) . . . yes
C35 C36 C37 118(1) . . . yes
C35 C36 H36 120.0 . . . no
C37 C36 H36 121.1 . . . no
C36 C37 C38 120(1) . . . yes
C36 C37 H37 119.5 . . . no
C38 C37 H37 119.7 . . . no
C37 C38 C39 119(1) . . . yes
C37 C38 H38 120.7 . . . no
C39 C38 H38 119.5 . . . no
C38 C39 C40 121(1) . . . yes
C38 C39 H39 119.2 . . . no
C40 C39 H39 119.2 . . . no
C35 C40 C39 119(1) . . . yes
C35 C40 H40 120.2 . . . no
C39 C40 H40 120.5 . . . no
O2 C41 C42 96(2) . . . yes
O2 C41 H41 111.8 . . . no
O2 C41 H42 112.7 . . . no
C42 C41 H41 112.0 . . . no
C42 C41 H42 113.4 . . . no
H41 C41 H42 109.9 . . . no
C41 C42 H43 109.9 . . . no
C41 C42 H44 108.5 . . . no
C41 C42 H45 108.8 . . . no
H43 C42 H44 110.0 . . . no
H43 C42 H45 110.1 . . . no
H44 C42 H45 109.4 . . . no
C43 C44 C44 117(3) . . . yes
C44 C44 C43 117(1) . . . yes
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 CL1 2.211(3) . . yes
CU1 CL2 2.245(2) . . yes
CU1 N1 1.997(7) . . yes
CU1 N3 1.989(8) . . yes
O1 C1 1.45(1) . . yes
O1 C34 1.43(1) . . yes
N1 C2 1.33(1) . . yes
N1 C4 1.41(1) . . yes
N2 C2 1.35(1) . . yes
N2 C3 1.36(1) . . yes
N2 C5 1.45(1) . . yes
N3 C18 1.31(1) . . yes
N3 C20 1.39(1) . . yes
N4 C18 1.35(1) . . yes
N4 C19 1.38(1) . . yes
N4 C21 1.46(1) . . yes
C1 C2 1.51(1) . . yes
C1 C18 1.51(1) . . yes
C3 C4 1.35(1) . . yes
C3 C6 1.48(1) . . yes
C4 C12 1.47(1) . . yes
C5 H5A 0.95 . . no
C5 H5B 0.95 . . no
C5 H5C 0.95 . . no
C6 C7 1.39(1) . . yes
C6 C11 1.38(1) . . yes
C7 C8 1.36(2) . . yes
C7 H7 0.95 . . no
C8 C9 1.35(2) . . yes
C8 H8 0.95 . . no
C9 C10 1.38(2) . . yes
C9 H9 0.95 . . no
C10 C11 1.38(1) . . yes
C10 H10 0.95 . . no
C11 H11 0.95 . . no
C12 C13 1.37(1) . . yes
C12 C17 1.41(1) . . yes
C13 C14 1.40(2) . . yes
C13 H13 0.95 . . no
C14 C15 1.38(2) . . yes
C14 H14 0.95 . . no
C15 C16 1.36(2) . . yes
C15 H15 0.95 . . no
C16 C17 1.36(2) . . yes
C16 H16 0.95 . . no
C17 H17 0.95 . . no
C19 C20 1.36(1) . . yes
C19 C22 1.51(1) . . yes
C20 C28 1.46(1) . . yes
C21 H21A 0.95 . . no
C21 H21B 0.95 . . no
C21 H21C 0.95 . . no
C22 C23 1.40(1) . . yes
C22 C27 1.37(1) . . yes
C23 C24 1.41(2) . . yes
C23 H23 0.95 . . no
C24 C25 1.36(2) . . yes
C24 H24 0.95 . . no
C25 C26 1.35(2) . . yes
C25 H25 0.95 . . no
C26 C27 1.36(2) . . yes
C26 H26 0.95 . . no
C27 H27 0.95 . . no
C28 C29 1.41(1) . . yes
C28 C33 1.39(2) . . yes
C29 C30 1.38(2) . . yes
C29 H29 0.95 . . no
C30 C31 1.36(2) . . yes
C30 H30 0.95 . . no
C31 C32 1.35(2) . . yes
C31 H31 0.95 . . no
C32 C33 1.37(2) . . yes
C32 H32 0.95 . . no
C33 H33 0.95 . . no
C34 C35 1.50(1) . . yes
C34 H34A 0.95 . . no
C34 H34B 0.95 . . no
C35 C36 1.39(2) . . yes
C35 C40 1.38(2) . . yes
C36 C37 1.41(2) . . yes
C36 H36 0.95 . . no
C37 C38 1.36(2) . . yes
C37 H37 0.95 . . no
C38 C39 1.35(2) . . yes
C38 H38 0.95 . . no
C39 C40 1.39(2) . . yes
C39 H39 0.95 . . no
C40 H40 0.95 . . no
O2 C41 1.54(5) . . yes
C41 C42 1.21(6) . . yes
C41 H41 0.95 . . no
C41 H42 0.94 . . no
C42 H43 0.94 . . no
C42 H44 0.95 . . no
C42 H45 0.95 . . no
C43 C44 1.06(4) . . yes
C44 C44 1.28(2) . . yes
C44 C43 1.0631(1) . . yes
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
CL1 O2 3.18(1) . 4_455 no
CL2 C43 3.60(3) . 2_646 no
N2 O2 3.19(2) . 1_455 no
C1 O2 3.05(1) . 1_455 no
C2 O2 3.05(1) . 1_455 no
C5 O2 3.40(2) . 1_455 no
C5 C43 3.60(1) . 1_455 no
C10 C27 3.41(2) . 1_565 no
C10 C26 3.57(2) . 1_565 no
C18 O2 3.40(1) . 1_455 no
C24 C40 3.58(2) . 2_546 no
C29 C43 3.25(2) . 2_646 no
C30 C43 3.54(3) . 2_646 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 N1 C2 N2 . . . . -167.7(5) no
CU1 N1 C2 C1 . . . . 14(1) no
CU1 N1 C4 C3 . . . . 166.2(5) no
CU1 N1 C4 C12 . . . . -17(1) no
CU1 N3 C18 N4 . . . . -175.2(4) no
CU1 N3 C18 C1 . . . . 7(1) no
CU1 N3 C20 C19 . . . . 173.9(5) no
CU1 N3 C20 C28 . . . . -8.7(10) no
CL1 CU1 N1 C2 . . . . 140.5(5) no
CL1 CU1 N1 C4 . . . . -26.8(6) no
CL1 CU1 N3 C18 . . . . -127.3(5) no
CL1 CU1 N3 C20 . . . . 58.8(6) no
CL2 CU1 N1 C2 . . . . -99.1(6) no
CL2 CU1 N1 C4 . . . . 93.5(6) no
CL2 CU1 N3 C18 . . . . 111.6(5) no
CL2 CU1 N3 C20 . . . . -62.2(6) no
O1 C1 C2 N1 . . . . 98.4(10) no
O1 C1 C2 N2 . . . . -79.6(8) no
O1 C1 C18 N3 . . . . -109.5(9) no
O1 C1 C18 N4 . . . . 73.4(9) no
O1 C34 C35 C36 . . . . -50(1) no
O1 C34 C35 C40 . . . . 133.3(9) no
N1 CU1 N3 C18 . . . . -15.5(6) no
N1 CU1 N3 C20 . . . . 170.7(6) no
N1 C2 N2 C3 . . . . -0.5(8) no
N1 C2 N2 C5 . . . . -177.2(7) no
N1 C2 C1 C18 . . . . -25(1) no
N1 C4 C3 N2 . . . . 2.7(8) no
N1 C4 C3 C6 . . . . -177.4(7) no
N1 C4 C12 C13 . . . . 142.0(9) no
N1 C4 C12 C17 . . . . -43(1) no
N2 C2 N1 C4 . . . . 2.1(8) no
N2 C2 C1 C18 . . . . 156.3(7) no
N2 C3 C4 C12 . . . . -173.3(7) no
N2 C3 C6 C7 . . . . -59(1) no
N2 C3 C6 C11 . . . . 123(1) no
N3 CU1 N1 C2 . . . . 5.4(6) no
N3 CU1 N1 C4 . . . . -161.9(6) no
N3 C18 N4 C19 . . . . 1.5(8) no
N3 C18 N4 C21 . . . . -177.8(6) no
N3 C18 C1 C2 . . . . 13(1) no
N3 C20 C19 N4 . . . . 1.8(8) no
N3 C20 C19 C22 . . . . 178.1(7) no
N3 C20 C28 C29 . . . . 135.4(9) no
N3 C20 C28 C33 . . . . -44(1) no
N4 C18 N3 C20 . . . . -0.4(8) no
N4 C18 C1 C2 . . . . -163.3(6) no
N4 C19 C20 C28 . . . . -175.5(7) no
N4 C19 C22 C23 . . . . -64(1) no
N4 C19 C22 C27 . . . . 114(1) no
C1 O1 C34 C35 . . . . -97(1) no
C1 C2 N1 C4 . . . . -176.0(7) no
C1 C2 N2 C3 . . . . 177.8(7) no
C1 C2 N2 C5 . . . . 1(1) no
C1 C18 N3 C20 . . . . -177.7(7) no
C1 C18 N4 C19 . . . . 179.1(6) no
C1 C18 N4 C21 . . . . 0(1) no
C2 N1 C4 C3 . . . . -2.9(8) no
C2 N1 C4 C12 . . . . 173.2(7) no
C2 N2 C3 C4 . . . . -1.4(8) no
C2 N2 C3 C6 . . . . 178.7(7) no
C2 C1 O1 C34 . . . . -81.2(9) no
C3 C4 C12 C13 . . . . -42(1) no
C3 C4 C12 C17 . . . . 131.5(10) no
C3 C6 C7 C8 . . . . -176(1) no
C3 C6 C11 C10 . . . . 175(1) no
C4 C3 N2 C5 . . . . 175.3(7) no
C4 C3 C6 C7 . . . . 120(1) no
C4 C3 C6 C11 . . . . -55(1) no
C4 C12 C13 C14 . . . . 174.0(10) no
C4 C12 C17 C16 . . . . -174(1) no
C5 N2 C3 C6 . . . . -4(1) no
C6 C3 C4 C12 . . . . 6(1) no
C6 C7 C8 C9 . . . . 0(1) no
C6 C11 C10 C9 . . . . 0(2) no
C7 C6 C11 C10 . . . . 0(1) no
C7 C8 C9 C10 . . . . 0(2) no
C8 C7 C6 C11 . . . . 0(1) no
C8 C9 C10 C11 . . . . 0(2) no
C12 C13 C14 C15 . . . . 0(1) no
C12 C17 C16 C15 . . . . 1(1) no
C13 C12 C17 C16 . . . . 0(1) no
C13 C14 C15 C16 . . . . 1(2) no
C14 C13 C12 C17 . . . . 0(1) no
C14 C15 C16 C17 . . . . -2(2) no
C18 N3 C20 C19 . . . . -0.9(8) no
C18 N3 C20 C28 . . . . 176.5(7) no
C18 N4 C19 C20 . . . . -2.0(8) no
C18 N4 C19 C22 . . . . -178.7(6) no
C18 C1 O1 C34 . . . . 45(1) no
C19 C20 C28 C29 . . . . -47(1) no
C19 C20 C28 C33 . . . . 132.3(10) no
C19 C22 C23 C24 . . . . 179.6(10) no
C19 C22 C27 C26 . . . . -177(1) no
C20 C19 N4 C21 . . . . 177.2(6) no
C20 C19 C22 C23 . . . . 120(1) no
C20 C19 C22 C27 . . . . -61(1) no
C20 C28 C29 C30 . . . . 179.4(9) no
C20 C28 C33 C32 . . . . -179.9(10) no
C21 N4 C19 C22 . . . . 0(1) no
C22 C19 C20 C28 . . . . 0(1) no
C22 C23 C24 C25 . . . . -1(1) no
C22 C27 C26 C25 . . . . -1(1) no
C23 C22 C27 C26 . . . . 0(1) no
C23 C24 C25 C26 . . . . 0(2) no
C24 C23 C22 C27 . . . . 1(1) no
C24 C25 C26 C27 . . . . 1(2) no
C28 C29 C30 C31 . . . . 1(1) no
C28 C33 C32 C31 . . . . 0(1) no
C29 C28 C33 C32 . . . . 0(1) no
C29 C30 C31 C32 . . . . -2(1) no
C30 C29 C28 C33 . . . . 0(1) no
C30 C31 C32 C33 . . . . 1(1) no
C34 C35 C36 C37 . . . . -176.2(9) no
C34 C35 C40 C39 . . . . 176.4(9) no
C35 C36 C37 C38 . . . . 0(1) no
C35 C40 C39 C38 . . . . 0(1) no
C36 C35 C40 C39 . . . . 0(1) no
C36 C37 C38 C39 . . . . 0(1) no
C37 C36 C35 C40 . . . . 0(1) no
C37 C38 C39 C40 . . . . 0(1) no
C43 C44 C44 C43 . . . . -180.0000 no
