#------------------------------------------------------------------------------
#$Date: 2019-10-09 10:25:45 +0300 (Wed, 09 Oct 2019) $
#$Revision: 219195 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/44/7234490.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_7234490
loop_
_publ_author_name
'Norbani Abdullah'
'Rauzah Hashim'
'Lailatun Nazirah Ozair'
'Yasameen Al-Hakem'
'Habibah Samsudin'
'Anita Marlina'
'Malinda Salim'
'Suhana Mohd. Said'
'Balamurugan Subramanian'
'Abdul Rahman Nordin'
_publ_section_title
;
 Structural, mesomorphic, photoluminescence and thermoelectric studies of
 mononuclear and polymeric complexes of copper(ii) with 2-hexyldecanoato
 and 4,4'-bipyridine ligands
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              11036
_journal_page_last               11045
_journal_paper_doi               10.1039/C5TC02273H
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C41 H69 Cu0.5 N2 O4'
_chemical_formula_weight         685.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 93.892(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8993(8)
_cell_length_b                   8.4256(3)
_cell_length_c                   42.389(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4240.1(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            26693
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.890
_exptl_absorpt_coefficient_mu    0.309
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_description       prism
_exptl_crystal_F_000             1502
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.0008(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8325
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.1905
_refine_ls_R_factor_gt           0.1580
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1018P)²+27.4719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3499
_refine_ls_wR_factor_ref         0.3717
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6099
_reflns_number_total             8325
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-11036.cif
_cod_data_source_block           5512
_cod_original_cell_volume        4240.0(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C41 H69 Cu0.50 N2 O4'
_cod_database_code               7234490
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9555(7) 0.1308(8) 0.43733(18) 0.051(2) Uani 1 1 d . . . . .
H1A H 0.9721 0.0272 0.4317 0.061 Uiso 1 1 calc R U . . .
C2 C 0.9273(8) 0.2396(8) 0.41360(19) 0.059(2) Uani 1 1 d . . . . .
H2A H 0.9252 0.2088 0.3925 0.070 Uiso 1 1 calc R U . . .
C3 C 0.9022(6) 0.3943(8) 0.42146(16) 0.0386(15) Uani 1 1 d . . . . .
C4 C 0.9061(5) 0.4312(7) 0.45309(16) 0.0367(15) Uani 1 1 d . . . . .
H4A H 0.8893 0.5333 0.4597 0.044 Uiso 1 1 calc R U . . .
C5 C 0.9353(5) 0.3143(7) 0.47502(16) 0.0349(14) Uani 1 1 d . . . . .
H5A H 0.9378 0.3408 0.4963 0.042 Uiso 1 1 calc R U . . .
C6 C 0.8696(7) 0.5187(7) 0.39661(17) 0.0477(18) Uani 1 1 d . . . . .
C7 C 0.8266(9) 0.4682(8) 0.3670(2) 0.073(3) Uani 1 1 d . . . . .
H7A H 0.8193 0.3609 0.3622 0.088 Uiso 1 1 calc R U . . .
C8 C 0.7952(9) 0.5835(11) 0.3449(2) 0.070(2) Uani 1 1 d . U . . .
H8A H 0.7646 0.5510 0.3252 0.084 Uiso 1 1 calc R U . . .
C9 C 0.8460(10) 0.7835(9) 0.3791(2) 0.076(3) Uani 1 1 d . . . . .
H9A H 0.8515 0.8915 0.3836 0.091 Uiso 1 1 calc R U . . .
C10 C 0.8794(8) 0.6761(8) 0.40296(18) 0.056(2) Uani 1 1 d . . . . .
H10A H 0.9077 0.7114 0.4227 0.068 Uiso 1 1 calc R U . . .
C11 C 1.1953(6) 0.1202(9) 0.5082(2) 0.0473(18) Uani 1 1 d . . . . .
C12 C 1.3198(7) 0.1645(12) 0.5080(3) 0.083(4) Uani 1 1 d . . . . .
H12A H 1.3422 0.1067 0.4894 0.099 Uiso 1 1 calc R U . . .
C13 C 1.3841(6) 0.0802(11) 0.5336(2) 0.058(2) Uani 1 1 d . . . . .
H13A H 1.4630 0.0961 0.5300 0.070 Uiso 1 1 calc R U . . .
H13B H 1.3707 0.1368 0.5529 0.070 Uiso 1 1 calc R U . . .
C14 C 1.3720(9) -0.0854(13) 0.5406(3) 0.099(4) Uani 1 1 d . . . . .
H14A H 1.3878 -0.1424 0.5216 0.118 Uiso 1 1 calc R U . . .
H14B H 1.2928 -0.1021 0.5436 0.118 Uiso 1 1 calc R U . . .
C15 C 1.4338(7) -0.1664(11) 0.5665(2) 0.063(2) Uani 1 1 d . . . . .
H15A H 1.5133 -0.1495 0.5639 0.075 Uiso 1 1 calc R U . . .
H15B H 1.4168 -0.1126 0.5858 0.075 Uiso 1 1 calc R U . . .
C16 C 1.4188(8) -0.3342(13) 0.5717(3) 0.086(3) Uani 1 1 d . . . . .
H16A H 1.4387 -0.3873 0.5526 0.103 Uiso 1 1 calc R U . . .
H16B H 1.3387 -0.3509 0.5732 0.103 Uiso 1 1 calc R U . . .
C17 C 1.4750(8) -0.4201(11) 0.5978(2) 0.069(3) Uani 1 1 d . . . . .
H17A H 1.4589 -0.3638 0.6170 0.083 Uiso 1 1 calc R U . . .
H17B H 1.5553 -0.4098 0.5957 0.083 Uiso 1 1 calc R U . . .
C18 C 1.4535(10) -0.5865(12) 0.6035(3) 0.082(3) Uani 1 1 d . . . . .
H18A H 1.4687 -0.6431 0.5843 0.098 Uiso 1 1 calc R U . . .
H18B H 1.3735 -0.5971 0.6061 0.098 Uiso 1 1 calc R U . . .
C19 C 1.5127(10) -0.6717(13) 0.6300(3) 0.094(4) Uani 1 1 d . . . . .
H19A H 1.4957 -0.6181 0.6493 0.113 Uiso 1 1 calc R U . . .
H19B H 1.5929 -0.6595 0.6279 0.113 Uiso 1 1 calc R U . . .
C20 C 1.4905(12) -0.8429(13) 0.6343(3) 0.106(4) Uani 1 1 d . . . . .
H20A H 1.5346 -0.8811 0.6525 0.159 Uiso 1 1 calc R U . . .
H20B H 1.5104 -0.9001 0.6159 0.159 Uiso 1 1 calc R U . . .
H20C H 1.4119 -0.8584 0.6372 0.159 Uiso 1 1 calc R U . . .
C21 C 1.3404(7) 0.3223(12) 0.4994(3) 0.077(3) Uani 1 1 d . . . . .
H21A H 1.4191 0.3272 0.4948 0.092 Uiso 1 1 calc R U . . .
H21B H 1.3332 0.3858 0.5182 0.092 Uiso 1 1 calc R U . . .
C22 C 1.2775(8) 0.4065(12) 0.4736(3) 0.077(3) Uani 1 1 d . . . . .
H22A H 1.2815 0.3406 0.4549 0.093 Uiso 1 1 calc R U . . .
H22B H 1.1993 0.4065 0.4787 0.093 Uiso 1 1 calc R U . . .
C23 C 1.3020(9) 0.5634(13) 0.4641(3) 0.087(4) Uani 1 1 d . . . . .
H23A H 1.3799 0.5641 0.4587 0.105 Uiso 1 1 calc R U . . .
H23B H 1.2982 0.6302 0.4826 0.105 Uiso 1 1 calc R U . . .
C24 C 1.2364(9) 0.6414(13) 0.4384(3) 0.081(3) Uani 1 1 d . . . . .
H24A H 1.1587 0.6411 0.4440 0.097 Uiso 1 1 calc R U . . .
H24B H 1.2397 0.5738 0.4200 0.097 Uiso 1 1 calc R U . . .
C25 C 1.2610(12) 0.8021(15) 0.4283(3) 0.113(5) Uani 1 1 d . . . . .
H25A H 1.2537 0.8708 0.4464 0.136 Uiso 1 1 calc R U . . .
H25B H 1.3397 0.8041 0.4237 0.136 Uiso 1 1 calc R U . . .
C26 C 1.1991(11) 0.8752(16) 0.4021(4) 0.122(5) Uani 1 1 d . . . . .
H26A H 1.2276 0.9802 0.3990 0.183 Uiso 1 1 calc R U . . .
H26B H 1.1209 0.8811 0.4062 0.183 Uiso 1 1 calc R U . . .
H26C H 1.2072 0.8132 0.3834 0.183 Uiso 1 1 calc R U . . .
C27 C 0.7487(11) 0.0845(16) 0.3147(3) 0.098(4) Uani 1 1 d . U . . .
C28 C 0.6962(13) 0.1993(17) 0.2874(4) 0.109(4) Uani 1 1 d . U . . .
H28A H 0.7143 0.3032 0.2968 0.131 Uiso 1 1 calc R U . . .
C29 C 0.7694(19) 0.194(3) 0.2649(5) 0.169(8) Uani 1 1 d . U . . .
H29A H 0.7458 0.2838 0.2517 0.203 Uiso 1 1 calc R U . . .
H29B H 0.7441 0.1016 0.2528 0.203 Uiso 1 1 calc R U . . .
C30 C 0.8825(18) 0.1913(15) 0.2618(4) 0.145(7) Uani 1 1 d . . . . .
H30A H 0.9016 0.0940 0.2732 0.174 Uiso 1 1 calc R U . . .
H30B H 0.9059 0.2747 0.2766 0.174 Uiso 1 1 calc R U . . .
C31 C 0.969(2) 0.197(4) 0.2424(7) 0.209(12) Uani 1 1 d . U . . .
H31A H 0.9475 0.1078 0.2288 0.250 Uiso 1 1 calc R U . . .
H31B H 0.9450 0.2889 0.2299 0.250 Uiso 1 1 calc R U . . .
C32 C 1.077(2) 0.2011(18) 0.2372(5) 0.174(9) Uani 1 1 d . . . . .
H32A H 1.1007 0.1033 0.2478 0.209 Uiso 1 1 calc R U . . .
H32B H 1.1011 0.2833 0.2523 0.209 Uiso 1 1 calc R U . . .
C33 C 1.165(2) 0.215(3) 0.2167(6) 0.196(10) Uani 1 1 d . U . . .
H33A H 1.1425 0.1296 0.2021 0.236 Uiso 1 1 calc R U . . .
H33B H 1.1396 0.3101 0.2055 0.236 Uiso 1 1 calc R U . . .
C34 C 1.2760(18) 0.222(3) 0.2117(5) 0.173(8) Uani 1 1 d . U . . .
H34A H 1.2954 0.1241 0.2230 0.207 Uiso 1 1 calc R U . . .
H34B H 1.2934 0.3032 0.2274 0.207 Uiso 1 1 calc R U . . .
C35 C 1.404(2) 0.237(3) 0.1940(6) 0.224(11) Uani 1 1 d . U . . .
H35A H 1.4649 0.2086 0.2091 0.336 Uiso 1 1 calc R U . . .
H35B H 1.4146 0.3444 0.1871 0.336 Uiso 1 1 calc R U . . .
H35C H 1.4039 0.1671 0.1761 0.336 Uiso 1 1 calc R U . . .
C36 C 0.5867(15) 0.204(2) 0.2862(4) 0.139(6) Uani 1 1 d . U . . .
H36A H 0.5636 0.1045 0.2762 0.167 Uiso 1 1 calc R U . . .
H36B H 0.5669 0.2855 0.2706 0.167 Uiso 1 1 calc R U . . .
C37 C 0.5115(15) 0.226(2) 0.3091(4) 0.125(5) Uani 1 1 d . U . . .
H37A H 0.5324 0.1458 0.3249 0.150 Uiso 1 1 calc R U . . .
H37B H 0.5334 0.3265 0.3187 0.6(3) Uiso 1 1 calc R . . . .
C38 C 0.401(2) 0.228(3) 0.3079(5) 0.170(8) Uani 1 1 d . U . . .
H38A H 0.3815 0.1280 0.2975 0.203 Uiso 1 1 calc R U . . .
H38B H 0.3826 0.3084 0.2920 0.203 Uiso 1 1 calc R U . . .
C39 C 0.3170(19) 0.245(2) 0.3278(5) 0.158(8) Uani 1 1 d . . . . .
H39A H 0.3429 0.3374 0.3400 0.190 Uiso 1 1 calc R U . . .
H39B H 0.3311 0.1564 0.3420 0.190 Uiso 1 1 calc R U . . .
C40 C 0.200(2) 0.262(3) 0.3282(6) 0.197(10) Uani 1 1 d . . . . .
H40A H 0.1714 0.1638 0.3186 0.236 Uiso 1 1 calc R U . . .
H40B H 0.1820 0.3436 0.3126 0.236 Uiso 1 1 calc R U . . .
C41 C 0.125(2) 0.292(3) 0.3520(6) 0.222(13) Uani 1 1 d . . . . .
H41A H 0.0486 0.2896 0.3429 0.333 Uiso 1 1 calc R U . . .
H41B H 0.1404 0.3951 0.3611 0.333 Uiso 1 1 calc R U . . .
H41C H 0.1342 0.2129 0.3682 0.333 Uiso 1 1 calc R U . . .
N1 N 0.9598(4) 0.1678(6) 0.46738(12) 0.0312(11) Uani 1 1 d . . . . .
N2 N 0.8064(9) 0.7394(8) 0.35031(17) 0.089(3) Uani 1 1 d . . . . .
O1 O 1.1582(4) 0.0154(6) 0.48973(12) 0.0473(12) Uani 1 1 d . . . . .
O2 O 1.1322(5) 0.1891(5) 0.52697(12) 0.0490(13) Uani 1 1 d . . . . .
O3 O 0.7433(13) -0.0661(7) 0.30556(17) 0.171(6) Uani 1 1 d . . . . .
H2B H 0.7476 -0.1240 0.3211 0.205 Uiso 1 1 calc R U . . .
O4 O 0.8010(13) 0.1238(8) 0.33959(19) 0.191(7) Uani 1 1 d . . . . .
Cu1 Cu 1.0000 0.0000 0.5000 0.0389(4) Uani 1 2 d S . P . .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 C1 C2 122.7(6) . .
N1 C1 H1A 118.6 . .
C2 C1 H1A 118.6 . .
C3 C2 C1 119.6(7) . .
C3 C2 H2A 120.2 . .
C1 C2 H2A 120.2 . .
C4 C3 C2 117.1(6) . .
C4 C3 C6 120.7(6) . .
C2 C3 C6 122.2(6) . .
C3 C4 C5 119.0(6) . .
C3 C4 H4A 120.5 . .
C5 C4 H4A 120.5 . .
N1 C5 C4 123.6(6) . .
N1 C5 H5A 118.2 . .
C4 C5 H5A 118.2 . .
C10 C6 C7 120.0(6) . .
C10 C6 C3 121.5(6) . .
C7 C6 C3 118.5(6) . .
C8 C7 C6 117.5(7) . .
C8 C7 H7A 121.3 . .
C6 C7 H7A 121.3 . .
N2 C8 C7 123.8(8) . .
N2 C8 H8A 118.1 . .
C7 C8 H8A 118.1 . .
N2 C9 C10 123.3(7) . .
N2 C9 H9A 118.4 . .
C10 C9 H9A 118.4 . .
C6 C10 C9 118.3(7) . .
C6 C10 H10A 120.8 . .
C9 C10 H10A 120.8 . .
O1 C11 O2 121.3(7) . .
O1 C11 C12 118.3(8) . .
O2 C11 C12 120.3(8) . .
O1 C11 Cu1 49.2(4) . .
O2 C11 Cu1 72.1(4) . .
C12 C11 Cu1 167.5(7) . .
C21 C12 C13 124.0(9) . .
C21 C12 C11 114.7(7) . .
C13 C12 C11 109.6(7) . .
C21 C12 H12A 101.4 . .
C13 C12 H12A 101.4 . .
C11 C12 H12A 101.4 . .
C14 C13 C12 124.7(9) . .
C14 C13 H13A 106.2 . .
C12 C13 H13A 106.2 . .
C14 C13 H13B 106.2 . .
C12 C13 H13B 106.2 . .
H13A C13 H13B 106.4 . .
C13 C14 C15 124.2(10) . .
C13 C14 H14A 106.3 . .
C15 C14 H14A 106.3 . .
C13 C14 H14B 106.3 . .
C15 C14 H14B 106.3 . .
H14A C14 H14B 106.4 . .
C16 C15 C14 121.0(9) . .
C16 C15 H15A 107.1 . .
C14 C15 H15A 107.1 . .
C16 C15 H15B 107.1 . .
C14 C15 H15B 107.1 . .
H15A C15 H15B 106.8 . .
C15 C16 C17 123.4(10) . .
C15 C16 H16A 106.5 . .
C17 C16 H16A 106.5 . .
C15 C16 H16B 106.5 . .
C17 C16 H16B 106.5 . .
H16A C16 H16B 106.5 . .
C16 C17 C18 122.2(9) . .
C16 C17 H17A 106.8 . .
C18 C17 H17A 106.8 . .
C16 C17 H17B 106.8 . .
C18 C17 H17B 106.8 . .
H17A C17 H17B 106.6 . .
C17 C18 C19 121.2(10) . .
C17 C18 H18A 107.0 . .
C19 C18 H18A 107.0 . .
C17 C18 H18B 107.0 . .
C19 C18 H18B 107.0 . .
H18A C18 H18B 106.8 . .
C18 C19 C20 119.3(11) . .
C18 C19 H19A 107.5 . .
C20 C19 H19A 107.5 . .
C18 C19 H19B 107.5 . .
C20 C19 H19B 107.5 . .
H19A C19 H19B 107.0 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C12 C21 C22 124.3(9) . .
C12 C21 H21A 106.3 . .
C22 C21 H21A 106.3 . .
C12 C21 H21B 106.3 . .
C22 C21 H21B 106.3 . .
H21A C21 H21B 106.4 . .
C23 C22 C21 123.9(9) . .
C23 C22 H22A 106.4 . .
C21 C22 H22A 106.4 . .
C23 C22 H22B 106.4 . .
C21 C22 H22B 106.4 . .
H22A C22 H22B 106.4 . .
C22 C23 C24 121.5(11) . .
C22 C23 H23A 106.9 . .
C24 C23 H23A 106.9 . .
C22 C23 H23B 106.9 . .
C24 C23 H23B 106.9 . .
H23A C23 H23B 106.7 . .
C23 C24 C25 122.2(11) . .
C23 C24 H24A 106.8 . .
C25 C24 H24A 106.8 . .
C23 C24 H24B 106.8 . .
C25 C24 H24B 106.8 . .
H24A C24 H24B 106.6 . .
C26 C25 C24 121.7(14) . .
C26 C25 H25A 106.9 . .
C24 C25 H25A 106.9 . .
C26 C25 H25B 106.9 . .
C24 C25 H25B 106.9 . .
H25A C25 H25B 106.7 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O4 C27 O3 121.3(11) . .
O4 C27 C28 127.3(12) . .
O3 C27 C28 110.8(11) . .
C36 C28 C29 132.3(18) . .
C36 C28 C27 112.8(14) . .
C29 C28 C27 104.8(14) . .
C36 C28 H28A 100.5 . .
C29 C28 H28A 100.5 . .
C27 C28 H28A 100.5 . .
C28 C29 C30 140(2) . .
C28 C29 H29A 102.0 . .
C30 C29 H29A 102.0 . .
C28 C29 H29B 102.0 . .
C30 C29 H29B 102.0 . .
H29A C29 H29B 104.8 . .
C29 C30 C31 148(2) . .
C29 C30 H30A 99.7 . .
C31 C30 H30A 99.7 . .
C29 C30 H30B 99.7 . .
C31 C30 H30B 99.7 . .
H30A C30 H30B 104.1 . .
C32 C31 C30 152(3) . .
C32 C31 H31A 98.5 . .
C30 C31 H31A 98.5 . .
C32 C31 H31B 98.5 . .
C30 C31 H31B 98.5 . .
H31A C31 H31B 103.8 . .
C31 C32 C33 151(3) . .
C31 C32 H32A 98.9 . .
C33 C32 H32A 98.9 . .
C31 C32 H32B 98.9 . .
C33 C32 H32B 98.9 . .
H32A C32 H32B 103.9 . .
C34 C33 C32 150(3) . .
C34 C33 H33A 99.0 . .
C32 C33 H33A 99.0 . .
C34 C33 H33B 99.0 . .
C32 C33 H33B 99.0 . .
H33A C33 H33B 103.9 . .
C33 C34 C35 163(2) . .
C33 C34 H34A 95.1 . .
C35 C34 H34A 95.1 . .
C33 C34 H34B 95.1 . .
C35 C34 H34B 95.1 . .
H34A C34 H34B 103.2 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C28 C36 C37 132.3(18) . .
C28 C36 H36A 104.2 . .
C37 C36 H36A 104.2 . .
C28 C36 H36B 104.2 . .
C37 C36 H36B 104.2 . .
H36A C36 H36B 105.5 . .
C38 C37 C36 132(2) . .
C38 C37 H37A 104.2 . .
C36 C37 H37A 104.2 . .
C38 C37 H37B 104.2 . .
C36 C37 H37B 104.2 . .
H37A C37 H37B 105.5 . .
C37 C38 C39 139(2) . .
C37 C38 H38A 102.3 . .
C39 C38 H38A 102.3 . .
C37 C38 H38B 102.3 . .
C39 C38 H38B 102.3 . .
H38A C38 H38B 104.9 . .
C38 C39 C40 142(2) . .
C38 C39 H39A 101.4 . .
C40 C39 H39A 101.4 . .
C38 C39 H39B 101.4 . .
C40 C39 H39B 101.4 . .
H39A C39 H39B 104.6 . .
C39 C40 C41 135(3) . .
C39 C40 H40A 103.5 . .
C41 C40 H40A 103.5 . .
C39 C40 H40B 103.5 . .
C41 C40 H40B 103.5 . .
H40A C40 H40B 105.3 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C1 N1 C5 118.0(6) . .
C1 N1 Cu1 119.5(4) . .
C5 N1 Cu1 122.5(4) . .
C9 N2 C8 117.1(7) . .
C11 O1 Cu1 102.3(5) . .
C27 O3 H2B 109.5 . .
O1 Cu1 O1 180.0(3) 3_756 .
O1 Cu1 N1 90.68(19) 3_756 .
O1 Cu1 N1 89.31(19) . .
O1 Cu1 N1 89.31(19) 3_756 3_756
O1 Cu1 N1 90.69(19) . 3_756
N1 Cu1 N1 180.0 . 3_756
O1 Cu1 C11 28.5(2) 3_756 3_756
O1 Cu1 C11 151.5(2) . 3_756
N1 Cu1 C11 90.8(2) . 3_756
N1 Cu1 C11 89.2(2) 3_756 3_756
O1 Cu1 C11 151.5(2) 3_756 .
O1 Cu1 C11 28.5(2) . .
N1 Cu1 C11 89.2(2) . .
N1 Cu1 C11 90.8(2) 3_756 .
C11 Cu1 C11 180.0(4) 3_756 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.309(9) .
C1 C2 1.386(10) .
C1 H1A 0.9300 .
C2 C3 1.383(9) .
C2 H2A 0.9300 .
C3 C4 1.374(9) .
C3 C6 1.518(9) .
C4 C5 1.383(9) .
C4 H4A 0.9300 .
C5 N1 1.314(8) .
C5 H5A 0.9300 .
C6 C10 1.356(10) .
C6 C7 1.391(10) .
C7 C8 1.382(11) .
C7 H7A 0.9300 .
C8 N2 1.338(11) .
C8 H8A 0.9300 .
C9 N2 1.332(10) .
C9 C10 1.394(10) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 O1 1.240(9) .
C11 O2 1.272(9) .
C11 C12 1.528(11) .
C11 Cu1 2.537(8) .
C12 C21 1.405(13) .
C12 C13 1.467(11) .
C12 H12A 0.9800 .
C13 C14 1.437(13) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.449(11) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.444(13) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.448(12) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.448(13) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.472(13) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.479(15) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C22 1.466(12) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.417(13) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.454(13) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.456(15) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.431(16) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 O4 1.231(14) .
C27 O3 1.327(14) .
C27 C28 1.604(17) .
C28 C36 1.301(18) .
C28 C29 1.33(2) .
C28 H28A 0.9800 .
C29 C30 1.36(2) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C31 1.37(3) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.32(3) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.40(3) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.36(3) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.75(3) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 C37 1.38(2) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C38 1.31(2) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C39 1.36(2) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 C40 1.40(3) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 C41 1.42(3) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
N1 Cu1 2.012(5) .
O1 Cu1 1.966(5) .
O3 H2B 0.8200 .
Cu1 O1 1.965(5) 3_756
Cu1 N1 2.012(5) 3_756
Cu1 C11 2.537(8) 3_756
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
C4 H4A O2 0.93 2.42 3.348(8) 172.1 3_766
C7 H7A O4 0.93 2.22 3.133(10) 167.1 .
C10 H10A O2 0.93 2.37 3.192(10) 147.3 3_766
O3 H2B N2 0.82 1.80 2.580(9) 159.4 1_545
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
N1 C1 C2 C3 0.0(14) . . . .
C1 C2 C3 C4 -0.5(13) . . . .
C1 C2 C3 C6 -179.4(8) . . . .
C2 C3 C4 C5 0.6(11) . . . .
C6 C3 C4 C5 179.6(6) . . . .
C3 C4 C5 N1 -0.2(10) . . . .
C4 C3 C6 C10 22.1(12) . . . .
C2 C3 C6 C10 -159.0(9) . . . .
C4 C3 C6 C7 -156.5(9) . . . .
C2 C3 C6 C7 22.4(13) . . . .
C10 C6 C7 C8 0.0(16) . . . .
C3 C6 C7 C8 178.6(9) . . . .
C6 C7 C8 N2 1.7(18) . . . .
C7 C6 C10 C9 -0.3(15) . . . .
C3 C6 C10 C9 -178.9(9) . . . .
N2 C9 C10 C6 -1.0(17) . . . .
O1 C11 C12 C21 117.7(11) . . . .
O2 C11 C12 C21 -62.8(13) . . . .
Cu1 C11 C12 C21 123(2) . . . .
O1 C11 C12 C13 -97.4(10) . . . .
O2 C11 C12 C13 82.1(10) . . . .
Cu1 C11 C12 C13 -92(3) . . . .
C21 C12 C13 C14 -173.3(12) . . . .
C11 C12 C13 C14 45.8(16) . . . .
C12 C13 C14 C15 -178.3(11) . . . .
C13 C14 C15 C16 -178.7(12) . . . .
C14 C15 C16 C17 -177.5(11) . . . .
C15 C16 C17 C18 176.5(11) . . . .
C16 C17 C18 C19 179.2(11) . . . .
C17 C18 C19 C20 -178.3(12) . . . .
C13 C12 C21 C22 179.0(11) . . . .
C11 C12 C21 C22 -41.8(17) . . . .
C12 C21 C22 C23 -177.2(12) . . . .
C21 C22 C23 C24 -179.6(11) . . . .
C22 C23 C24 C25 -179.6(12) . . . .
C23 C24 C25 C26 177.1(12) . . . .
O4 C27 C28 C36 -109(2) . . . .
O3 C27 C28 C36 80.0(18) . . . .
O4 C27 C28 C29 101(2) . . . .
O3 C27 C28 C29 -70.0(19) . . . .
C36 C28 C29 C30 179(2) . . . .
C27 C28 C29 C30 -40(4) . . . .
C28 C29 C30 C31 -173(3) . . . .
C29 C30 C31 C32 175(4) . . . .
C30 C31 C32 C33 -175(4) . . . .
C31 C32 C33 C34 178(4) . . . .
C32 C33 C34 C35 -178(5) . . . .
C29 C28 C36 C37 -172(2) . . . .
C27 C28 C36 C37 49(3) . . . .
C28 C36 C37 C38 -179(2) . . . .
C36 C37 C38 C39 179(2) . . . .
C37 C38 C39 C40 173(3) . . . .
C38 C39 C40 C41 -174(3) . . . .
C2 C1 N1 C5 0.5(12) . . . .
C2 C1 N1 Cu1 179.3(7) . . . .
C4 C5 N1 C1 -0.4(10) . . . .
C4 C5 N1 Cu1 -179.1(5) . . . .
C10 C9 N2 C8 2.5(18) . . . .
C7 C8 N2 C9 -2.9(19) . . . .
O2 C11 O1 Cu1 -1.1(7) . . . .
C12 C11 O1 Cu1 178.4(5) . . . .
