#------------------------------------------------------------------------------
#$Date: 2020-05-01 22:55:12 +0300 (Fri, 01 May 2020) $
#$Revision: 251370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/48/4134860.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_4134860
loop_
_publ_author_name
'Gernert, Markus'
'Balles-Wolf, Lukas'
'Kerner, Florian'
'M Uuml Ller, Ulrich'
'Schmiedel, Alexander'
'Holzapfel, Marco'
'Marian, Christel M.'
'Pflaum, Jens'
'Lambert, Christoph'
'Steffen, Andreas'
_publ_section_title
;
 Cyclic (amino)(aryl)carbenes (CAArCs) enter the field of chromophore
 ligands - Expanded π system leads to unusually deep red emitting
 CuI compounds.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c02234
_journal_year                    2020
_chemical_formula_moiety         'C47 H42 Cu N O2'
_chemical_formula_sum            'C47 H42 Cu N O2'
_chemical_formula_weight         716.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                97.741(11)
_cell_angle_beta                 97.949(7)
_cell_angle_gamma                105.42(3)
_cell_formula_units_Z            2
_cell_length_a                   9.793(5)
_cell_length_b                   10.8202(16)
_cell_length_c                   18.064(3)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      2.31
_cell_volume                     1797.8(10)
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_min         1.157
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       plate
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.292
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         10514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0349P)²+0.9116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0839
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8768
_reflns_number_total             10514
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c02234_si_005.cif
_cod_data_source_block           lbw049_a
_cod_original_cell_volume        1797.7(11)
_cod_database_code               4134860
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.832
_shelx_estimated_absorpt_t_max   0.909
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Cu1 Cu 0.49516(2) 0.57224(2) 0.76286(2) 0.01112(5) Uani 1 1 d . . . . .
N1 N 0.69739(12) 0.72551(11) 0.68575(6) 0.0088(2) Uani 1 1 d . . . . .
O1 O 0.40393(11) 0.61886(10) 0.85135(6) 0.01356(19) Uani 1 1 d . . . . .
C1 C 0.56372(14) 0.68411(12) 0.69866(7) 0.0096(2) Uani 1 1 d . . . . .
C2 C 0.48136(14) 0.75790(13) 0.65781(7) 0.0101(2) Uani 1 1 d . . . . .
O2 O 0.46675(11) 0.39506(10) 0.78037(6) 0.0145(2) Uani 1 1 d . . . . .
C3 C 0.33518(15) 0.74672(14) 0.65095(8) 0.0137(3) Uani 1 1 d . . . . .
H3 H 0.2737 0.6831 0.6724 0.016 Uiso 1 1 calc R U . . .
C4 C 0.28133(16) 0.83068(15) 0.61197(8) 0.0173(3) Uani 1 1 d . . . . .
H4 H 0.1815 0.8237 0.6058 0.021 Uiso 1 1 calc R U . . .
C5 C 0.37287(16) 0.92529(15) 0.58175(8) 0.0174(3) Uani 1 1 d . . . . .
H5 H 0.3349 0.9842 0.5569 0.021 Uiso 1 1 calc R U . . .
C6 C 0.51883(15) 0.93505(14) 0.58731(8) 0.0137(3) Uani 1 1 d . . . . .
H6 H 0.5800 0.9977 0.5652 0.016 Uiso 1 1 calc R U . . .
C7 C 0.57227(14) 0.85056(13) 0.62616(7) 0.0105(2) Uani 1 1 d . . . . .
C8 C 0.72189(14) 0.83258(12) 0.63615(7) 0.0086(2) Uani 1 1 d . . . . .
C9 C 0.74360(14) 0.78039(13) 0.55563(7) 0.0099(2) Uani 1 1 d . . . . .
C19 C 1.10151(15) 1.05222(14) 0.72160(8) 0.0147(3) Uani 1 1 d . . . . .
H19 H 1.1970 1.0453 0.7284 0.018 Uiso 1 1 calc R U . . .
C14 C 0.86025(15) 0.84029(14) 0.52379(8) 0.0142(3) Uani 1 1 d . . . . .
H14 H 0.9345 0.9125 0.5534 0.017 Uiso 1 1 calc R U . . .
C10 C 0.63437(15) 0.67675(13) 0.50963(8) 0.0119(2) Uani 1 1 d . . . . .
H10 H 0.5525 0.6362 0.5296 0.014 Uiso 1 1 calc R U . . .
C12 C 0.76150(17) 0.69131(15) 0.40473(8) 0.0193(3) Uani 1 1 d . . . . .
H12 H 0.7680 0.6605 0.3539 0.023 Uiso 1 1 calc R U . . .
C13 C 0.86944(17) 0.79551(15) 0.44897(8) 0.0187(3) Uani 1 1 d . . . . .
H13 H 0.9502 0.8368 0.4283 0.022 Uiso 1 1 calc R U . . .
C11 C 0.64355(16) 0.63223(14) 0.43538(8) 0.0159(3) Uani 1 1 d . . . . .
H11 H 0.5688 0.5610 0.4053 0.019 Uiso 1 1 calc R U . . .
C15 C 0.84483(14) 0.95170(13) 0.67695(7) 0.0100(2) Uani 1 1 d . . . . .
C16 C 0.82193(15) 1.07157(13) 0.70008(8) 0.0125(3) Uani 1 1 d . . . . .
H16 H 0.7268 1.0792 0.6929 0.015 Uiso 1 1 calc R U . . .
C17 C 0.93770(16) 1.18050(14) 0.73375(8) 0.0155(3) Uani 1 1 d . . . . .
H17 H 0.9206 1.2615 0.7498 0.019 Uiso 1 1 calc R U . . .
C18 C 1.07714(16) 1.17150(14) 0.74401(8) 0.0161(3) Uani 1 1 d . . . . .
H18 H 1.1557 1.2462 0.7662 0.019 Uiso 1 1 calc R U . . .
C20 C 0.98636(14) 0.94343(13) 0.68925(7) 0.0116(2) Uani 1 1 d . . . . .
H20 H 1.0037 0.8619 0.6752 0.014 Uiso 1 1 calc R U . . .
C21 C 0.81446(14) 0.68569(13) 0.72443(8) 0.0102(2) Uani 1 1 d . . . . .
C22 C 0.85788(14) 0.58435(13) 0.68687(8) 0.0115(2) Uani 1 1 d . . . . .
C23 C 0.98049(15) 0.55820(14) 0.72271(9) 0.0161(3) Uani 1 1 d . . . . .
H23 H 1.0143 0.4924 0.6976 0.019 Uiso 1 1 calc R U . . .
C24 C 1.05358(16) 0.62570(15) 0.79373(9) 0.0183(3) Uani 1 1 d . . . . .
H24 H 1.1394 0.6095 0.8159 0.022 Uiso 1 1 calc R U . . .
C25 C 1.00082(15) 0.71721(14) 0.83234(8) 0.0157(3) Uani 1 1 d . . . . .
H25 H 1.0475 0.7589 0.8826 0.019 Uiso 1 1 calc R U . . .
C26 C 0.88062(14) 0.74959(13) 0.79907(8) 0.0113(2) Uani 1 1 d . . . . .
C27 C 0.77297(15) 0.49572(13) 0.61352(8) 0.0136(3) Uani 1 1 d . . . . .
H27 H 0.6919 0.5302 0.5950 0.016 Uiso 1 1 calc R U . . .
C28 C 0.86457(18) 0.49296(17) 0.55158(9) 0.0237(3) Uani 1 1 d . . . . .
H28A H 0.8044 0.4385 0.5045 0.035 Uiso 1 1 calc R U . . .
H28B H 0.9432 0.4569 0.5678 0.035 Uiso 1 1 calc R U . . .
H28C H 0.9047 0.5818 0.5428 0.035 Uiso 1 1 calc R U . . .
C29 C 0.70765(18) 0.35778(15) 0.62837(10) 0.0228(3) Uani 1 1 d . . . . .
H29A H 0.6456 0.3033 0.5818 0.034 Uiso 1 1 calc R U . . .
H29B H 0.6505 0.3619 0.6686 0.034 Uiso 1 1 calc R U . . .
H29C H 0.7852 0.3201 0.6442 0.034 Uiso 1 1 calc R U . . .
C30 C 0.82349(15) 0.84496(14) 0.84669(8) 0.0144(3) Uani 1 1 d . . . . .
H30 H 0.7465 0.8666 0.8129 0.017 Uiso 1 1 calc R U . . .
C31 C 0.94009(17) 0.97208(15) 0.88379(8) 0.0190(3) Uani 1 1 d . . . . .
H31A H 0.9837 1.0137 0.8444 0.028 Uiso 1 1 calc R U . . .
H31B H 1.0144 0.9529 0.9188 0.028 Uiso 1 1 calc R U . . .
H31C H 0.8967 1.0309 0.9119 0.028 Uiso 1 1 calc R U . . .
C32 C 0.75645(17) 0.78051(17) 0.90912(9) 0.0223(3) Uani 1 1 d . . . . .
H32A H 0.6869 0.6960 0.8863 0.033 Uiso 1 1 calc R U . . .
H32B H 0.7072 0.8367 0.9349 0.033 Uiso 1 1 calc R U . . .
H32C H 0.8325 0.7678 0.9460 0.033 Uiso 1 1 calc R U . . .
C33 C 0.30823(15) 0.60292(14) 0.96342(8) 0.0126(3) Uani 1 1 d . . . . .
C34 C 0.37220(14) 0.54765(13) 0.90076(8) 0.0108(2) Uani 1 1 d . . . . .
C35 C 0.39108(15) 0.42348(13) 0.89963(8) 0.0131(3) Uani 1 1 d . . . . .
H35 H 0.3756 0.3841 0.9428 0.016 Uiso 1 1 calc R U . . .
C36 C 0.43099(14) 0.35331(13) 0.83971(8) 0.0111(2) Uani 1 1 d . . . . .
C37 C 0.42812(15) 0.21468(13) 0.84200(8) 0.0116(2) Uani 1 1 d . . . . .
C38 C 0.33229(16) 0.73742(14) 0.97969(8) 0.0146(3) Uani 1 1 d . . . . .
H38 H 0.3914 0.7920 0.9524 0.018 Uiso 1 1 calc R U . . .
C39 C 0.27088(17) 0.79237(15) 1.03532(8) 0.0189(3) Uani 1 1 d . . . . .
H39 H 0.2877 0.8841 1.0457 0.023 Uiso 1 1 calc R U . . .
C40 C 0.18515(18) 0.71387(17) 1.07576(9) 0.0231(3) Uani 1 1 d . . . . .
H40 H 0.1426 0.7515 1.1137 0.028 Uiso 1 1 calc R U . . .
C41 C 0.1619(2) 0.58092(18) 1.06076(11) 0.0297(4) Uani 1 1 d . . . . .
H41 H 0.1040 0.5270 1.0888 0.036 Uiso 1 1 calc R U . . .
C42 C 0.22264(19) 0.52547(16) 1.00491(10) 0.0245(3) Uani 1 1 d . . . . .
H42 H 0.2056 0.4337 0.9949 0.029 Uiso 1 1 calc R U . . .
C43 C 0.50179(16) 0.15561(14) 0.79422(8) 0.0153(3) Uani 1 1 d . . . . .
H43 H 0.5550 0.2043 0.7622 0.018 Uiso 1 1 calc R U . . .
C44 C 0.49801(17) 0.02619(14) 0.79307(8) 0.0176(3) Uani 1 1 d . . . . .
H44 H 0.5499 -0.0126 0.7609 0.021 Uiso 1 1 calc R U . . .
C45 C 0.41896(17) -0.04694(14) 0.83859(9) 0.0176(3) Uani 1 1 d . . . . .
H45 H 0.4157 -0.1358 0.8373 0.021 Uiso 1 1 calc R U . . .
C46 C 0.34471(16) 0.01091(14) 0.88606(8) 0.0166(3) Uani 1 1 d . . . . .
H46 H 0.2904 -0.0385 0.9174 0.020 Uiso 1 1 calc R U . . .
C47 C 0.34948(15) 0.14062(14) 0.88794(8) 0.0141(3) Uani 1 1 d . . . . .
H47 H 0.2987 0.1795 0.9208 0.017 Uiso 1 1 calc R U . . .
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 3.00 2.00 0.1290
1.00 -3.00 -2.00 0.1340
-2.00 1.00 0.00 0.1440
-3.00 -1.00 -2.00 0.1340
0.00 -3.00 -2.00 0.1370
-1.00 -1.00 -1.00 0.1400
-1.00 -3.00 -2.00 0.1380
-3.00 -2.00 -1.00 0.1370
-1.00 0.00 0.00 0.1390
0.00 1.00 0.00 0.1310
-2.00 3.00 0.00 0.1580
-3.00 -3.00 1.00 0.1410
2.00 2.00 -1.00 0.1230
-1.00 3.00 -1.00 0.1460
-1.00 -3.00 2.00 0.1400
0.00 3.00 -2.00 0.1330
0.00 -3.00 2.00 0.1390
1.00 3.00 -3.00 0.1240
-1.00 -3.00 3.00 0.1380
-2.00 3.00 -2.00 0.1510
1.00 1.00 -2.00 0.1170
1.00 0.00 -1.00 0.1050
0.00 1.00 -2.00 0.1060
0.00 -1.00 2.00 0.1030
-1.00 0.00 3.00 0.0800
1.00 0.00 -3.00 0.0980
-1.00 1.00 -3.00 0.1230
1.00 -1.00 3.00 0.0820
0.00 0.00 -1.00 0.0750
0.00 0.00 1.00 0.0220
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
C1 Cu1 O2 143.10(5) . . ?
C1 Cu1 O1 124.82(5) . . ?
O2 Cu1 O1 92.05(4) . . ?
C1 N1 C21 121.61(11) . . ?
C1 N1 C8 115.02(10) . . ?
C21 N1 C8 122.82(10) . . ?
C34 O1 Cu1 124.81(9) . . ?
N1 C1 C2 105.72(11) . . ?
N1 C1 Cu1 128.45(10) . . ?
C2 C1 Cu1 125.49(10) . . ?
C3 C2 C7 121.21(13) . . ?
C3 C2 C1 128.28(13) . . ?
C7 C2 C1 110.48(12) . . ?
C36 O2 Cu1 125.73(9) . . ?
C4 C3 C2 118.37(13) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C3 C4 C5 120.43(13) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 121.28(13) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C7 C6 C5 118.10(13) . . ?
C7 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?
C6 C7 C2 120.59(13) . . ?
C6 C7 C8 129.47(12) . . ?
C2 C7 C8 109.76(11) . . ?
C7 C8 C15 115.99(11) . . ?
C7 C8 N1 98.59(10) . . ?
C15 C8 N1 110.68(10) . . ?
C7 C8 C9 106.14(10) . . ?
C15 C8 C9 112.53(11) . . ?
N1 C8 C9 112.12(10) . . ?
C14 C9 C10 117.94(12) . . ?
C14 C9 C8 122.99(12) . . ?
C10 C9 C8 118.73(12) . . ?
C20 C19 C18 119.98(13) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C9 C14 C13 120.86(13) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C11 C10 C9 121.17(13) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C13 C12 C11 119.32(14) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 120.35(14) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C10 C11 C12 120.32(14) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C16 C15 C20 118.25(13) . . ?
C16 C15 C8 121.90(12) . . ?
C20 C15 C8 119.80(12) . . ?
C15 C16 C17 120.53(13) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 120.55(14) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.53(13) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C19 C20 C15 121.13(13) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
C22 C21 C26 121.82(12) . . ?
C22 C21 N1 119.33(12) . . ?
C26 C21 N1 118.84(11) . . ?
C23 C22 C21 117.55(13) . . ?
C23 C22 C27 118.57(12) . . ?
C21 C22 C27 123.68(12) . . ?
C24 C23 C22 121.60(13) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 119.53(13) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 121.53(14) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C25 C26 C21 117.52(12) . . ?
C25 C26 C30 118.51(12) . . ?
C21 C26 C30 123.87(12) . . ?
C22 C27 C28 112.13(13) . . ?
C22 C27 C29 110.03(12) . . ?
C28 C27 C29 110.82(13) . . ?
C22 C27 H27 107.9 . . ?
C28 C27 H27 107.9 . . ?
C29 C27 H27 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 C31 113.00(12) . . ?
C26 C30 C32 109.56(12) . . ?
C31 C30 C32 108.93(12) . . ?
C26 C30 H30 108.4 . . ?
C31 C30 H30 108.4 . . ?
C32 C30 H30 108.4 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C42 C33 C38 118.45(13) . . ?
C42 C33 C34 122.81(13) . . ?
C38 C33 C34 118.72(12) . . ?
O1 C34 C35 124.93(12) . . ?
O1 C34 C33 116.01(12) . . ?
C35 C34 C33 119.05(12) . . ?
C36 C35 C34 124.93(13) . . ?
C36 C35 H35 117.5 . . ?
C34 C35 H35 117.5 . . ?
O2 C36 C35 125.87(13) . . ?
O2 C36 C37 115.21(12) . . ?
C35 C36 C37 118.89(12) . . ?
C43 C37 C47 118.64(13) . . ?
C43 C37 C36 118.83(12) . . ?
C47 C37 C36 122.48(12) . . ?
C39 C38 C33 120.67(14) . . ?
C39 C38 H38 119.7 . . ?
C33 C38 H38 119.7 . . ?
C40 C39 C38 120.17(14) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C41 C40 C39 119.67(14) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 120.34(15) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C33 120.68(15) . . ?
C41 C42 H42 119.7 . . ?
C33 C42 H42 119.7 . . ?
C44 C43 C37 120.48(13) . . ?
C44 C43 H43 119.8 . . ?
C37 C43 H43 119.8 . . ?
C43 C44 C45 120.52(13) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C46 C45 C44 119.38(13) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C47 C46 C45 120.26(13) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C46 C47 C37 120.72(13) . . ?
C46 C47 H47 119.6 . . ?
C37 C47 H47 119.6 . . ?
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 C1 1.8499(14) . ?
Cu1 O2 1.9383(10) . ?
Cu1 O1 2.0063(11) . ?
N1 C1 1.3301(18) . ?
N1 C21 1.4527(17) . ?
N1 C8 1.5472(16) . ?
O1 C34 1.2734(16) . ?
C1 C2 1.4728(18) . ?
C2 C3 1.391(2) . ?
C2 C7 1.3947(19) . ?
O2 C36 1.2751(16) . ?
C3 C4 1.387(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.3885(18) . ?
C6 H6 0.9500 . ?
C7 C8 1.5183(19) . ?
C8 C15 1.5256(19) . ?
C8 C9 1.5518(18) . ?
C9 C14 1.3942(19) . ?
C9 C10 1.399(2) . ?
C19 C20 1.387(2) . ?
C19 C18 1.392(2) . ?
C19 H19 0.9500 . ?
C14 C13 1.396(2) . ?
C14 H14 0.9500 . ?
C10 C11 1.3861(19) . ?
C10 H10 0.9500 . ?
C12 C13 1.385(2) . ?
C12 C11 1.389(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C11 H11 0.9500 . ?
C15 C16 1.3935(19) . ?
C15 C20 1.402(2) . ?
C16 C17 1.396(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.4038(18) . ?
C21 C26 1.4089(19) . ?
C22 C23 1.399(2) . ?
C22 C27 1.515(2) . ?
C23 C24 1.381(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.3964(19) . ?
C25 H25 0.9500 . ?
C26 C30 1.5228(19) . ?
C27 C28 1.530(2) . ?
C27 C29 1.535(2) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.533(2) . ?
C30 C32 1.537(2) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C42 1.391(2) . ?
C33 C38 1.394(2) . ?
C33 C34 1.4982(19) . ?
C34 C35 1.4019(19) . ?
C35 C36 1.3980(19) . ?
C35 H35 0.9500 . ?
C36 C37 1.4991(18) . ?
C37 C43 1.3939(19) . ?
C37 C47 1.3969(19) . ?
C38 C39 1.386(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.378(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.387(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.388(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.388(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.387(2) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
