#------------------------------------------------------------------------------
#$Date: 2020-05-01 22:53:09 +0300 (Fri, 01 May 2020) $
#$Revision: 251365 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/48/4134855.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_4134855
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         'C37 H36 Cu N'
_chemical_formula_sum            'C37 H36 Cu N'
_chemical_formula_weight         558.21
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.765(5)
_cell_length_b                   16.931(3)
_cell_length_c                   22.655(3)
_cell_measurement_reflns_used    9304
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.31
_cell_measurement_theta_min      2.27
_cell_volume                     5663(2)
_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  0.0452
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            155915
_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         32.577
_diffrn_reflns_theta_min         2.039
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.7000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.559
_exptl_crystal_size_mid          0.372
_exptl_crystal_size_min          0.358
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         10317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0303
_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)+(0.0428P)²+2.5520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0859
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8702
_reflns_number_total             10317
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c02234_si_006.cif
_cod_data_source_block           lbw050_a
_cod_original_cell_volume        5664(2)
_cod_database_code               4134855
_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   0.664
_shelx_estimated_absorpt_t_max   0.763
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.72436(2) 0.80820(2) 0.49095(2) 0.01502(4) Uani 1 1 d . . . . .
N1 N 0.67329(5) 0.76144(5) 0.60773(3) 0.00933(13) Uani 1 1 d . . . . .
C1 C 0.65344(6) 0.79962(5) 0.55778(4) 0.01104(16) Uani 1 1 d . . . . .
C2 C 0.56765(6) 0.84075(6) 0.56884(4) 0.01097(15) Uani 1 1 d . . . . .
C3 C 0.51807(7) 0.88780(6) 0.52999(5) 0.01506(18) Uani 1 1 d . . . . .
H3 H 0.5385 0.8965 0.4908 0.018 Uiso 1 1 calc R U . . .
C4 C 0.43810(7) 0.92165(6) 0.55015(5) 0.01738(19) Uani 1 1 d . . . . .
H4 H 0.4026 0.9532 0.5244 0.021 Uiso 1 1 calc R U . . .
C6 C 0.45929(7) 0.86213(6) 0.64702(4) 0.01388(17) Uani 1 1 d . . . . .
H6 H 0.4399 0.8545 0.6866 0.017 Uiso 1 1 calc R U . . .
C5 C 0.40988(7) 0.90934(6) 0.60830(5) 0.01712(19) Uani 1 1 d . . . . .
H5 H 0.3557 0.9337 0.6217 0.021 Uiso 1 1 calc R U . . .
C7 C 0.53763(6) 0.82654(5) 0.62610(4) 0.01048(15) Uani 1 1 d . . . . .
C8 C 0.60736(6) 0.77720(5) 0.65878(4) 0.00961(15) Uani 1 1 d . . . . .
C9 C 0.57229(7) 0.70110(5) 0.68652(4) 0.01081(16) Uani 1 1 d . . . . .
C10 C 0.48262(7) 0.67757(6) 0.67881(5) 0.01401(17) Uani 1 1 d . . . . .
H10 H 0.4439 0.7075 0.6539 0.017 Uiso 1 1 calc R U . . .
C11 C 0.44893(7) 0.61068(6) 0.70721(5) 0.01823(19) Uani 1 1 d . . . . .
H11 H 0.3877 0.5953 0.7013 0.022 Uiso 1 1 calc R U . . .
C12 C 0.50407(8) 0.56658(6) 0.74399(5) 0.0187(2) Uani 1 1 d . . . . .
H12 H 0.4808 0.5216 0.7639 0.022 Uiso 1 1 calc R U . . .
C13 C 0.59416(8) 0.58900(6) 0.75148(5) 0.01664(18) Uani 1 1 d . . . . .
H13 H 0.6325 0.5588 0.7765 0.020 Uiso 1 1 calc R U . . .
C14 C 0.62852(7) 0.65516(6) 0.72267(4) 0.01320(17) Uani 1 1 d . . . . .
H14 H 0.6904 0.6692 0.7275 0.016 Uiso 1 1 calc R U . . .
C15 C 0.64873(6) 0.83446(5) 0.70469(4) 0.01052(15) Uani 1 1 d . . . . .
C16 C 0.63537(7) 0.82535(6) 0.76520(4) 0.01295(17) Uani 1 1 d . . . . .
H16 H 0.6061 0.7793 0.7797 0.016 Uiso 1 1 calc R U . . .
C17 C 0.66469(7) 0.88321(6) 0.80462(4) 0.01553(18) Uani 1 1 d . . . . .
H17 H 0.6551 0.8763 0.8458 0.019 Uiso 1 1 calc R U . . .
C18 C 0.70758(7) 0.95071(6) 0.78434(5) 0.01614(18) Uani 1 1 d . . . . .
H18 H 0.7285 0.9895 0.8114 0.019 Uiso 1 1 calc R U . . .
C19 C 0.71970(7) 0.96122(6) 0.72385(5) 0.01575(18) Uani 1 1 d . . . . .
H19 H 0.7486 1.0075 0.7095 0.019 Uiso 1 1 calc R U . . .
C20 C 0.68960(7) 0.90409(6) 0.68471(4) 0.01308(17) Uani 1 1 d . . . . .
H20 H 0.6969 0.9123 0.6435 0.016 Uiso 1 1 calc R U . . .
C21 C 0.74127(6) 0.69943(5) 0.60779(4) 0.01043(15) Uani 1 1 d . . . . .
C22 C 0.71502(7) 0.62479(6) 0.58606(4) 0.01215(16) Uani 1 1 d . . . . .
C23 C 0.77975(7) 0.56484(6) 0.58538(5) 0.01587(18) Uani 1 1 d . . . . .
H23 H 0.7638 0.5144 0.5703 0.019 Uiso 1 1 calc R U . . .
C24 C 0.86698(7) 0.57733(6) 0.60634(5) 0.01819(19) Uani 1 1 d . . . . .
H24 H 0.9093 0.5351 0.6073 0.022 Uiso 1 1 calc R U . . .
C25 C 0.89180(7) 0.65162(6) 0.62584(5) 0.01640(18) Uani 1 1 d . . . . .
H25 H 0.9517 0.6600 0.6398 0.020 Uiso 1 1 calc R U . . .
C26 C 0.83071(7) 0.71478(6) 0.62544(4) 0.01253(16) Uani 1 1 d . . . . .
C27 C 0.62210(7) 0.60762(6) 0.56050(5) 0.01493(18) Uani 1 1 d . . . . .
H27 H 0.5812 0.6527 0.5706 0.018 Uiso 1 1 calc R U . . .
C28 C 0.62784(9) 0.60150(7) 0.49303(5) 0.0230(2) Uani 1 1 d . . . . .
H28A H 0.5680 0.5887 0.4770 0.034 Uiso 1 1 calc R U . . .
H28B H 0.6709 0.5599 0.4822 0.034 Uiso 1 1 calc R U . . .
H28C H 0.6484 0.6520 0.4767 0.034 Uiso 1 1 calc R U . . .
C29 C 0.58126(8) 0.53182(6) 0.58635(5) 0.0198(2) Uani 1 1 d . . . . .
H29A H 0.5181 0.5268 0.5735 0.030 Uiso 1 1 calc R U . . .
H29B H 0.5836 0.5342 0.6295 0.030 Uiso 1 1 calc R U . . .
H29C H 0.6160 0.4861 0.5725 0.030 Uiso 1 1 calc R U . . .
C30 C 0.86561(7) 0.79643(6) 0.64035(5) 0.01380(17) Uani 1 1 d . . . . .
H30 H 0.8177 0.8355 0.6295 0.017 Uiso 1 1 calc R U . . .
C31 C 0.95085(7) 0.81594(7) 0.60454(5) 0.0190(2) Uani 1 1 d . . . . .
H31A H 0.9695 0.8704 0.6127 0.029 Uiso 1 1 calc R U . . .
H31B H 0.9378 0.8102 0.5623 0.029 Uiso 1 1 calc R U . . .
H31C H 0.9997 0.7797 0.6157 0.029 Uiso 1 1 calc R U . . .
C32 C 0.88515(8) 0.80538(7) 0.70635(5) 0.0200(2) Uani 1 1 d . . . . .
H32A H 0.9066 0.8591 0.7143 0.030 Uiso 1 1 calc R U . . .
H32B H 0.9318 0.7673 0.7181 0.030 Uiso 1 1 calc R U . . .
H32C H 0.8296 0.7955 0.7288 0.030 Uiso 1 1 calc R U . . .
C33 C 0.72239(9) 0.83944(10) 0.39224(5) 0.0291(3) Uani 1 1 d . . . . .
H33 H 0.6674 0.8420 0.3665 0.035 Uiso 1 1 calc R U . . .
C34 C 0.76228(9) 0.90368(8) 0.42242(6) 0.0264(2) Uani 1 1 d . . . . .
H34 H 0.7402 0.9595 0.4221 0.032 Uiso 1 1 calc R U . . .
C35 C 0.83899(8) 0.87524(7) 0.45285(5) 0.0207(2) Uani 1 1 d . . . . .
H35 H 0.8832 0.9082 0.4755 0.025 Uiso 1 1 calc R U . . .
C36 C 0.84726(8) 0.79321(7) 0.44135(5) 0.0210(2) Uani 1 1 d . . . . .
H36 H 0.8996 0.7590 0.4527 0.025 Uiso 1 1 calc R U . . .
C37 C 0.77444(8) 0.77106(8) 0.40411(5) 0.0250(2) Uani 1 1 d . . . . .
H37 H 0.7655 0.7179 0.3858 0.030 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'
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
-2.00 -1.00 3.00 0.1920
2.00 1.00 -3.00 0.1900
3.00 2.00 3.00 0.2530
-3.00 -2.00 -3.00 0.2680
-1.00 -1.00 3.00 0.1790
1.00 1.00 -3.00 0.1740
-2.00 -2.00 3.00 0.2010
2.00 2.00 -3.00 0.2280
2.00 1.00 3.00 0.2330
-2.00 -1.00 -3.00 0.2670
0.00 -1.00 3.00 0.2100
0.00 1.00 -3.00 0.1990
0.00 -1.00 2.00 0.2040
0.00 1.00 -2.00 0.2150
1.00 0.00 2.00 0.2020
-1.00 0.00 -2.00 0.2670
-1.00 -3.00 3.00 0.1930
1.00 3.00 -3.00 0.2380
-1.00 -2.00 1.00 0.1990
1.00 2.00 -1.00 0.2660
-2.00 0.00 -3.00 0.2600
0.00 -1.00 1.00 0.1890
0.00 1.00 -1.00 0.2330
1.00 -1.00 2.00 0.2240
-1.00 1.00 -2.00 0.2630
2.00 3.00 0.00 0.2710
1.00 -3.00 3.00 0.2130
0.00 -3.00 2.00 0.1860
-1.00 3.00 -3.00 0.2350
-1.00 -3.00 0.00 0.1740
3.00 0.00 2.00 0.2130
-3.00 -1.00 -2.00 0.2870
-1.00 -3.00 -1.00 0.2030
-1.00 3.00 0.00 0.1970
-1.00 1.00 0.00 0.2280
0.00 2.00 1.00 0.2180
-1.00 2.00 1.00 0.1670
-2.00 3.00 2.00 0.1620
3.00 -2.00 -3.00 0.1980
-3.00 2.00 3.00 0.1830
1.00 -1.00 -3.00 0.1830
2.00 -1.00 -3.00 0.1720
3.00 0.00 -2.00 0.1950
2.00 0.00 -3.00 0.1450
1.00 0.00 -2.00 0.1420
0.00 -3.00 -1.00 0.1670
1.00 -3.00 -1.00 0.1740
1.00 -2.00 -3.00 0.1770
-1.00 1.00 2.00 0.1800
0.00 2.00 3.00 0.2250
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 C36 153.91(5) . . ?
C1 Cu1 C37 154.67(4) . . ?
C36 Cu1 C37 38.07(5) . . ?
C1 Cu1 C35 142.55(4) . . ?
C36 Cu1 C35 37.91(5) . . ?
C37 Cu1 C35 62.58(4) . . ?
C1 Cu1 C33 143.97(5) . . ?
C36 Cu1 C33 61.91(5) . . ?
C37 Cu1 C33 36.64(5) . . ?
C35 Cu1 C33 60.80(5) . . ?
C1 Cu1 C34 138.03(5) . . ?
C36 Cu1 C34 61.75(5) . . ?
C37 Cu1 C34 61.06(5) . . ?
C35 Cu1 C34 36.26(5) . . ?
C33 Cu1 C34 35.71(5) . . ?
C1 N1 C21 120.16(8) . . ?
C1 N1 C8 114.52(8) . . ?
C21 N1 C8 124.27(7) . . ?
N1 C1 C2 105.94(8) . . ?
N1 C1 Cu1 127.46(7) . . ?
C2 C1 Cu1 126.32(7) . . ?
C7 C2 C3 121.31(9) . . ?
C7 C2 C1 110.61(8) . . ?
C3 C2 C1 128.07(9) . . ?
C4 C3 C2 118.31(9) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C3 C4 C5 120.11(9) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C7 C6 C5 118.08(9) . . ?
C7 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?
C6 C5 C4 121.54(10) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C6 C7 C2 120.58(9) . . ?
C6 C7 C8 129.61(9) . . ?
C2 C7 C8 109.48(8) . . ?
C7 C8 C9 115.83(8) . . ?
C7 C8 N1 99.11(7) . . ?
C9 C8 N1 112.28(7) . . ?
C7 C8 C15 104.51(7) . . ?
C9 C8 C15 112.75(8) . . ?
N1 C8 C15 111.40(7) . . ?
C10 C9 C14 118.50(9) . . ?
C10 C9 C8 120.85(8) . . ?
C14 C9 C8 120.58(9) . . ?
C9 C10 C11 120.89(10) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 120.42(10) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 119.20(10) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C14 C13 C12 120.66(10) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C9 120.30(9) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
C16 C15 C20 118.20(9) . . ?
C16 C15 C8 122.40(8) . . ?
C20 C15 C8 118.72(8) . . ?
C15 C16 C17 120.54(9) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 120.61(10) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.36(9) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 119.94(10) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 121.29(9) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
C26 C21 C22 121.59(9) . . ?
C26 C21 N1 121.09(8) . . ?
C22 C21 N1 117.21(8) . . ?
C23 C22 C21 117.88(9) . . ?
C23 C22 C27 118.43(9) . . ?
C21 C22 C27 123.61(9) . . ?
C24 C23 C22 121.41(10) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C25 C24 C23 119.57(10) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 121.50(10) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C21 117.82(9) . . ?
C25 C26 C30 118.50(9) . . ?
C21 C26 C30 123.57(9) . . ?
C22 C27 C29 111.72(9) . . ?
C22 C27 C28 110.07(9) . . ?
C29 C27 C28 110.22(9) . . ?
C22 C27 H27 108.2 . . ?
C29 C27 H27 108.2 . . ?
C28 C27 H27 108.2 . . ?
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 C32 111.88(9) . . ?
C26 C30 C31 110.99(9) . . ?
C32 C30 C31 109.93(9) . . ?
C26 C30 H30 108.0 . . ?
C32 C30 H30 108.0 . . ?
C31 C30 H30 108.0 . . ?
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 . . ?
C34 C33 C37 108.14(11) . . ?
C34 C33 Cu1 72.61(7) . . ?
C37 C33 Cu1 67.67(7) . . ?
C34 C33 H33 125.9 . . ?
C37 C33 H33 125.9 . . ?
Cu1 C33 H33 125.9 . . ?
C35 C34 C33 107.96(12) . . ?
C35 C34 Cu1 68.12(7) . . ?
C33 C34 Cu1 71.68(7) . . ?
C35 C34 H34 126.0 . . ?
C33 C34 H34 126.0 . . ?
Cu1 C34 H34 126.0 . . ?
C34 C35 C36 108.27(11) . . ?
C34 C35 Cu1 75.62(7) . . ?
C36 C35 Cu1 68.61(6) . . ?
C34 C35 H35 125.8 . . ?
C36 C35 H35 125.8 . . ?
Cu1 C35 H35 125.8 . . ?
C37 C36 C35 107.65(11) . . ?
C37 C36 Cu1 72.66(7) . . ?
C35 C36 Cu1 73.48(6) . . ?
C37 C36 H36 125.9 . . ?
C35 C36 H36 125.9 . . ?
Cu1 C36 H36 125.9 . . ?
C33 C37 C36 107.97(11) . . ?
C33 C37 Cu1 75.70(7) . . ?
C36 C37 Cu1 69.27(7) . . ?
C33 C37 H37 125.8 . . ?
C36 C37 H37 125.8 . . ?
Cu1 C37 H37 125.8 . . ?
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 1.8466(10) . ?
Cu1 C36 2.1494(12) . ?
Cu1 C37 2.1938(12) . ?
Cu1 C35 2.2132(12) . ?
Cu1 C33 2.2982(13) . ?
Cu1 C34 2.3103(12) . ?
N1 C1 1.3357(12) . ?
N1 C21 1.4526(12) . ?
N1 C8 1.5351(12) . ?
C1 C2 1.4670(14) . ?
C2 C7 1.3920(13) . ?
C2 C3 1.3946(13) . ?
C3 C4 1.3897(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.3972(15) . ?
C4 H4 0.9500 . ?
C6 C7 1.3876(14) . ?
C6 C5 1.3931(14) . ?
C6 H6 0.9500 . ?
C5 H5 0.9500 . ?
C7 C8 1.5186(13) . ?
C8 C9 1.5241(13) . ?
C8 C15 1.5476(13) . ?
C9 C10 1.3937(14) . ?
C9 C14 1.4020(13) . ?
C10 C11 1.3942(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.3837(16) . ?
C11 H11 0.9500 . ?
C12 C13 1.3937(17) . ?
C12 H12 0.9500 . ?
C13 C14 1.3921(14) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.3936(13) . ?
C15 C20 1.3996(13) . ?
C16 C17 1.3945(14) . ?
C16 H16 0.9500 . ?
C17 C18 1.3851(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.3933(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.3856(14) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.4040(14) . ?
C21 C22 1.4105(13) . ?
C22 C23 1.3943(14) . ?
C22 C27 1.5172(15) . ?
C23 C24 1.3890(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.3826(16) . ?
C24 H24 0.9500 . ?
C25 C26 1.3991(14) . ?
C25 H25 0.9500 . ?
C26 C30 1.5135(14) . ?
C27 C29 1.5341(15) . ?
C27 C28 1.5344(15) . ?
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 C32 1.5303(15) . ?
C30 C31 1.5334(15) . ?
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 C34 1.413(2) . ?
C33 C37 1.415(2) . ?
C33 H33 1.0000 . ?
C34 C35 1.4107(19) . ?
C34 H34 1.0000 . ?
C35 C36 1.4183(17) . ?
C35 H35 1.0000 . ?
C36 C37 1.4172(17) . ?
C36 H36 1.0000 . ?
C37 H37 1.0000 . ?
