#------------------------------------------------------------------------------
#$Date: 2024-12-06 21:09:01 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296602 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/72/7717282.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_7717282
loop_
_publ_author_name
'Meloni, Giammarco'
'Morgan, Luca'
'Cappelletti, David'
'Bevilacqua, Matteo'
'Graiff, Claudia'
'Pinter, Piermaria'
'Biffis, Andrea'
'Tubaro, Cristina'
'Baron, Marco'
_publ_section_title
;
 Exploring the reductive CO₂ fixation with amines and
 hydrosilanes using readily available Cu(II) NHC-phenolate catalyst
 precursors.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18128
_journal_page_last               18140
_journal_paper_doi               10.1039/d4dt02936d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C40 H42 Cu N4 O2'
_chemical_formula_weight         674.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-07-18 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.830(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.9603(2)
_cell_length_b                   10.4001(2)
_cell_length_c                   14.9309(3)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      6
_cell_volume                     1681.78(6)
_computing_cell_refinement       'APEX-3 (2015)'
_computing_data_collection       'APEX-3 (2015)'
_computing_data_reduction        'SAINT (2015)'
_computing_molecular_graphics    'Mercury CSD 3.10.1'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture PhotonII'
_diffrn_measurement_method       'phi & omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            73871
_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         25.677
_diffrn_reflns_theta_min         1.880
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker APEX II SADABS'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details
;
 Flack x determined using 2828 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(4)
_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     430
_refine_ls_number_reflns         6396
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0343P)²+0.4720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0666
_reflns_Friedel_coverage         0.888
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6227
_reflns_number_total             6396
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02936d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7717282--7717283.cif.
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7717282
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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
C1 C 0.8654(3) 0.3825(3) 0.61374(18) 0.0232(6) Uani 1 1 d . . . . .
C2 C 1.0026(3) 0.2171(3) 0.6171(2) 0.0294(7) Uani 1 1 d . . . . .
H00O H 1.053949 0.153069 0.596958 0.035 Uiso 1 1 calc R U . . .
C3 C 0.9903(3) 0.2438(3) 0.7029(2) 0.0281(6) Uani 1 1 d . . . . .
H00H H 1.031118 0.201486 0.755538 0.034 Uiso 1 1 calc R U . . .
C4 C 0.9092(3) 0.2931(3) 0.46454(18) 0.0309(7) Uani 1 1 d . . . . .
H00E H 0.843705 0.354088 0.438879 0.037 Uiso 1 1 calc R U . . .
H00F H 0.881177 0.205361 0.445572 0.037 Uiso 1 1 calc R U . . .
C5 C 1.0255(3) 0.3231(3) 0.4262(2) 0.0347(8) Uani 1 1 d . . . . .
C6 C 1.1046(4) 0.4179(4) 0.4632(3) 0.0515(10) Uani 1 1 d . . . . .
H00Y H 1.089459 0.461255 0.516426 0.062 Uiso 1 1 calc R U . . .
C7 C 1.2077(5) 0.4510(5) 0.4230(4) 0.0718(14) Uani 1 1 d . . . . .
H01J H 1.261715 0.517326 0.448538 0.086 Uiso 1 1 calc R U . . .
C8 C 1.2305(4) 0.3880(6) 0.3473(3) 0.0694(15) Uani 1 1 d . . . . .
H015 H 1.299493 0.411575 0.319334 0.083 Uiso 1 1 calc R U . . .
C9 C 1.1533(4) 0.2896(6) 0.3111(3) 0.0648(15) Uani 1 1 d . . . . .
H010 H 1.170327 0.244341 0.259116 0.078 Uiso 1 1 calc R U . . .
C10 C 1.0510(4) 0.2571(4) 0.3505(2) 0.0502(11) Uani 1 1 d . . . . .
H00X H 0.998275 0.189352 0.325667 0.060 Uiso 1 1 calc R U . . .
C11 C 0.8673(3) 0.3975(3) 0.78035(18) 0.0229(6) Uani 1 1 d . . . . .
C12 C 0.7515(3) 0.4579(3) 0.77204(19) 0.0259(6) Uani 1 1 d . . . . .
C13 C 0.7143(3) 0.4969(4) 0.85432(19) 0.0324(8) Uani 1 1 d . . . . .
H00T H 0.635829 0.536532 0.852603 0.039 Uiso 1 1 calc R U . . .
C14 C 0.7874(3) 0.4796(3) 0.9367(2) 0.0352(8) Uani 1 1 d . . . . .
H012 H 0.757965 0.508208 0.989937 0.042 Uiso 1 1 calc R U . . .
C15 C 0.9032(3) 0.4215(3) 0.94501(18) 0.0279(6) Uani 1 1 d . . . . .
C16 C 0.9410(3) 0.3815(3) 0.86449(18) 0.0259(6) Uani 1 1 d . . . . .
H00K H 1.019597 0.341928 0.866996 0.031 Uiso 1 1 calc R U . . .
C17 C 0.9799(3) 0.3953(3) 1.03861(19) 0.0320(7) Uani 1 1 d . . . . .
C18 C 1.1109(3) 0.3516(4) 1.0316(2) 0.0416(8) Uani 1 1 d . . . . .
H01G H 1.107845 0.269833 0.998649 0.062 Uiso 1 1 calc R U . . .
H01H H 1.157424 0.340186 1.092515 0.062 Uiso 1 1 calc R U . . .
H01I H 1.151531 0.416681 0.998949 0.062 Uiso 1 1 calc R U . . .
C19 C 0.9144(3) 0.2893(4) 1.0850(2) 0.0424(8) Uani 1 1 d . . . . .
H00G H 0.830939 0.317989 1.091383 0.064 Uiso 1 1 calc R U . . .
H00J H 0.961106 0.271555 1.145127 0.064 Uiso 1 1 calc R U . . .
H00L H 0.909267 0.210968 1.048219 0.064 Uiso 1 1 calc R U . . .
C20 C 0.9885(3) 0.5161(5) 1.09810(18) 0.0415(7) Uani 1 1 d . . . . .
H00M H 1.033474 0.583298 1.070757 0.062 Uiso 1 1 calc R U . . .
H00N H 1.032287 0.495511 1.158648 0.062 Uiso 1 1 calc R U . . .
H00P H 0.905152 0.546637 1.102903 0.062 Uiso 1 1 calc R U . . .
C21 C 0.5888(3) 0.6320(3) 0.54354(18) 0.0230(6) Uani 1 1 d . . . . .
C22 C 0.4556(3) 0.7597(3) 0.4497(2) 0.0329(7) Uani 1 1 d . . . . .
H00U H 0.413807 0.799157 0.396276 0.039 Uiso 1 1 calc R U . . .
C23 C 0.4375(3) 0.7818(3) 0.5355(2) 0.0333(7) Uani 1 1 d . . . . .
H00I H 0.379485 0.839977 0.554196 0.040 Uiso 1 1 calc R U . . .
C24 C 0.5173(3) 0.7020(3) 0.68910(19) 0.0280(6) Uani 1 1 d . . . . .
H00A H 0.505711 0.790530 0.710659 0.034 Uiso 1 1 calc R U . . .
H00B H 0.598224 0.670613 0.719891 0.034 Uiso 1 1 calc R U . . .
C25 C 0.4164(3) 0.6169(3) 0.7151(2) 0.0278(6) Uani 1 1 d . . . . .
C26 C 0.3814(3) 0.5048(4) 0.6690(2) 0.0475(9) Uani 1 1 d . . . . .
H00W H 0.417200 0.482959 0.616916 0.057 Uiso 1 1 calc R U . . .
C27 C 0.2945(4) 0.4234(4) 0.6976(3) 0.0620(12) Uani 1 1 d . . . . .
H019 H 0.271223 0.346408 0.665157 0.074 Uiso 1 1 calc R U . . .
C28 C 0.2429(4) 0.4541(5) 0.7719(3) 0.0598(12) Uani 1 1 d . . . . .
H018 H 0.183211 0.398781 0.791558 0.072 Uiso 1 1 calc R U . . .
C29 C 0.2774(4) 0.5656(4) 0.8187(3) 0.0582(12) Uani 1 1 d . . . . .
H017 H 0.242183 0.586447 0.871117 0.070 Uiso 1 1 calc R U . . .
C30 C 0.3630(4) 0.6475(4) 0.7900(2) 0.0444(9) Uani 1 1 d . . . . .
H016 H 0.384959 0.725082 0.822032 0.053 Uiso 1 1 calc R U . . .
C31 C 0.5911(3) 0.6143(3) 0.37761(18) 0.0226(6) Uani 1 1 d . . . . .
C32 C 0.7115(3) 0.5629(3) 0.38592(18) 0.0228(6) Uani 1 1 d . . . . .
C33 C 0.7479(2) 0.5199(4) 0.30468(16) 0.0261(5) Uani 1 1 d . . . . .
H00S H 0.827463 0.482899 0.306694 0.031 Uiso 1 1 calc R U . . .
C34 C 0.6722(3) 0.5296(4) 0.22230(17) 0.0284(6) Uani 1 1 d . . . . .
H00C H 0.702639 0.502838 0.169043 0.034 Uiso 1 1 calc R U . . .
C35 C 0.5513(3) 0.5781(3) 0.21475(19) 0.0266(6) Uani 1 1 d . . . . .
C36 C 0.5139(3) 0.6192(3) 0.29460(19) 0.0262(6) Uani 1 1 d . . . . .
H00D H 0.432636 0.651967 0.292504 0.031 Uiso 1 1 calc R U . . .
C37 C 0.4694(3) 0.5892(3) 0.1219(2) 0.0341(7) Uani 1 1 d . . . . .
C38 C 0.4646(4) 0.4605(4) 0.0726(3) 0.0513(10) Uani 1 1 d . . . . .
H01D H 0.548222 0.435369 0.064038 0.077 Uiso 1 1 calc R U . . .
H01E H 0.412440 0.468552 0.013338 0.077 Uiso 1 1 calc R U . . .
H01F H 0.430044 0.394889 0.108554 0.077 Uiso 1 1 calc R U . . .
C39 C 0.5249(4) 0.6910(4) 0.0666(3) 0.0577(11) Uani 1 1 d . . . . .
H01K H 0.524539 0.774495 0.096980 0.086 Uiso 1 1 calc R U . . .
H01L H 0.475839 0.696701 0.006029 0.086 Uiso 1 1 calc R U . . .
H01M H 0.609990 0.667272 0.061132 0.086 Uiso 1 1 calc R U . . .
C40 C 0.3373(3) 0.6288(4) 0.1306(2) 0.0482(9) Uani 1 1 d . . . . .
H01A H 0.300567 0.564163 0.166109 0.072 Uiso 1 1 calc R U . . .
H01B H 0.288208 0.635285 0.070093 0.072 Uiso 1 1 calc R U . . .
H01C H 0.338405 0.712311 0.161094 0.072 Uiso 1 1 calc R U . . .
Cu Cu 0.73337(3) 0.51477(3) 0.57987(2) 0.02076(9) Uani 1 1 d . . . . .
N1 N 0.9070(2) 0.3445(2) 0.70106(15) 0.0228(5) Uani 1 1 d . . . . .
N2 N 0.9258(2) 0.3010(2) 0.56390(15) 0.0255(5) Uani 1 1 d . . . . .
N3 N 0.5484(2) 0.6666(2) 0.45538(16) 0.0240(5) Uani 1 1 d . . . . .
N4 N 0.5184(2) 0.7050(2) 0.59097(16) 0.0248(5) Uani 1 1 d . . . . .
O1 O 0.67814(18) 0.4751(2) 0.69453(13) 0.0290(5) Uani 1 1 d . . . . .
O2 O 0.78723(17) 0.55309(19) 0.46366(12) 0.0247(5) Uani 1 1 d . . . . .
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'
Cu Cu 0.3201 1.2651 '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'
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
N2 C1 N1 102.8(2) . . ?
N2 C1 Cu 132.9(2) . . ?
N1 C1 Cu 124.0(2) . . ?
C3 C2 N2 106.2(3) . . ?
C3 C2 H00O 126.9 . . ?
N2 C2 H00O 126.9 . . ?
C2 C3 N1 107.5(3) . . ?
C2 C3 H00H 126.3 . . ?
N1 C3 H00H 126.3 . . ?
N2 C4 C5 113.0(3) . . ?
N2 C4 H00E 109.0 . . ?
C5 C4 H00E 109.0 . . ?
N2 C4 H00F 109.0 . . ?
C5 C4 H00F 109.0 . . ?
H00E C4 H00F 107.8 . . ?
C6 C5 C10 119.3(4) . . ?
C6 C5 C4 121.0(3) . . ?
C10 C5 C4 119.7(4) . . ?
C5 C6 C7 120.3(4) . . ?
C5 C6 H00Y 119.8 . . ?
C7 C6 H00Y 119.8 . . ?
C8 C7 C6 120.0(5) . . ?
C8 C7 H01J 120.0 . . ?
C6 C7 H01J 120.0 . . ?
C7 C8 C9 120.0(4) . . ?
C7 C8 H015 120.0 . . ?
C9 C8 H015 120.0 . . ?
C8 C9 C10 120.0(4) . . ?
C8 C9 H010 120.0 . . ?
C10 C9 H010 120.0 . . ?
C9 C10 C5 120.2(4) . . ?
C9 C10 H00X 119.9 . . ?
C5 C10 H00X 119.9 . . ?
C16 C11 C12 121.6(3) . . ?
C16 C11 N1 119.4(2) . . ?
C12 C11 N1 118.9(2) . . ?
O1 C12 C11 124.1(3) . . ?
O1 C12 C13 120.4(3) . . ?
C11 C12 C13 115.4(3) . . ?
C14 C13 C12 122.3(3) . . ?
C14 C13 H00T 118.8 . . ?
C12 C13 H00T 118.8 . . ?
C13 C14 C15 122.3(3) . . ?
C13 C14 H012 118.8 . . ?
C15 C14 H012 118.8 . . ?
C14 C15 C16 116.1(3) . . ?
C14 C15 C17 121.4(3) . . ?
C16 C15 C17 122.4(3) . . ?
C15 C16 C11 122.2(3) . . ?
C15 C16 H00K 118.9 . . ?
C11 C16 H00K 118.9 . . ?
C18 C17 C20 108.0(3) . . ?
C18 C17 C19 109.1(3) . . ?
C20 C17 C19 108.5(3) . . ?
C18 C17 C15 112.3(3) . . ?
C20 C17 C15 110.9(3) . . ?
C19 C17 C15 108.0(3) . . ?
C17 C18 H01G 109.5 . . ?
C17 C18 H01H 109.5 . . ?
H01G C18 H01H 109.5 . . ?
C17 C18 H01I 109.5 . . ?
H01G C18 H01I 109.5 . . ?
H01H C18 H01I 109.5 . . ?
C17 C19 H00G 109.5 . . ?
C17 C19 H00J 109.5 . . ?
H00G C19 H00J 109.5 . . ?
C17 C19 H00L 109.5 . . ?
H00G C19 H00L 109.5 . . ?
H00J C19 H00L 109.5 . . ?
C17 C20 H00M 109.5 . . ?
C17 C20 H00N 109.5 . . ?
H00M C20 H00N 109.5 . . ?
C17 C20 H00P 109.5 . . ?
H00M C20 H00P 109.5 . . ?
H00N C20 H00P 109.5 . . ?
N4 C21 N3 103.2(2) . . ?
N4 C21 Cu 133.4(2) . . ?
N3 C21 Cu 123.0(2) . . ?
C23 C22 N3 105.9(3) . . ?
C23 C22 H00U 127.1 . . ?
N3 C22 H00U 127.1 . . ?
C22 C23 N4 107.4(3) . . ?
C22 C23 H00I 126.3 . . ?
N4 C23 H00I 126.3 . . ?
N4 C24 C25 112.8(2) . . ?
N4 C24 H00A 109.0 . . ?
C25 C24 H00A 109.0 . . ?
N4 C24 H00B 109.0 . . ?
C25 C24 H00B 109.0 . . ?
H00A C24 H00B 107.8 . . ?
C30 C25 C26 118.8(3) . . ?
C30 C25 C24 119.4(3) . . ?
C26 C25 C24 121.7(3) . . ?
C25 C26 C27 120.9(3) . . ?
C25 C26 H00W 119.6 . . ?
C27 C26 H00W 119.6 . . ?
C28 C27 C26 119.9(4) . . ?
C28 C27 H019 120.0 . . ?
C26 C27 H019 120.0 . . ?
C27 C28 C29 119.7(4) . . ?
C27 C28 H018 120.2 . . ?
C29 C28 H018 120.2 . . ?
C28 C29 C30 120.6(3) . . ?
C28 C29 H017 119.7 . . ?
C30 C29 H017 119.7 . . ?
C25 C30 C29 120.1(3) . . ?
C25 C30 H016 119.9 . . ?
C29 C30 H016 119.9 . . ?
C36 C31 C32 121.6(3) . . ?
C36 C31 N3 118.8(3) . . ?
C32 C31 N3 119.5(2) . . ?
O2 C32 C33 120.6(3) . . ?
O2 C32 C31 123.9(3) . . ?
C33 C32 C31 115.4(2) . . ?
C34 C33 C32 122.4(3) . . ?
C34 C33 H00S 118.8 . . ?
C32 C33 H00S 118.8 . . ?
C33 C34 C35 121.9(3) . . ?
C33 C34 H00C 119.0 . . ?
C35 C34 H00C 119.0 . . ?
C36 C35 C34 116.2(3) . . ?
C36 C35 C37 123.0(3) . . ?
C34 C35 C37 120.8(3) . . ?
C35 C36 C31 122.4(3) . . ?
C35 C36 H00D 118.8 . . ?
C31 C36 H00D 118.8 . . ?
C38 C37 C39 109.5(3) . . ?
C38 C37 C40 108.3(3) . . ?
C39 C37 C40 108.7(3) . . ?
C38 C37 C35 110.0(3) . . ?
C39 C37 C35 108.3(3) . . ?
C40 C37 C35 112.0(3) . . ?
C37 C38 H01D 109.5 . . ?
C37 C38 H01E 109.5 . . ?
H01D C38 H01E 109.5 . . ?
C37 C38 H01F 109.5 . . ?
H01D C38 H01F 109.5 . . ?
H01E C38 H01F 109.5 . . ?
C37 C39 H01K 109.5 . . ?
C37 C39 H01L 109.5 . . ?
H01K C39 H01L 109.5 . . ?
C37 C39 H01M 109.5 . . ?
H01K C39 H01M 109.5 . . ?
H01L C39 H01M 109.5 . . ?
C37 C40 H01A 109.5 . . ?
C37 C40 H01B 109.5 . . ?
H01A C40 H01B 109.5 . . ?
C37 C40 H01C 109.5 . . ?
H01A C40 H01C 109.5 . . ?
H01B C40 H01C 109.5 . . ?
O1 Cu O2 179.22(9) . . ?
O1 Cu C1 86.72(10) . . ?
O2 Cu C1 93.39(9) . . ?
O1 Cu C21 91.56(10) . . ?
O2 Cu C21 88.26(9) . . ?
C1 Cu C21 174.07(12) . . ?
C1 N1 C3 111.0(2) . . ?
C1 N1 C11 125.2(2) . . ?
C3 N1 C11 123.8(2) . . ?
C1 N2 C2 112.6(2) . . ?
C1 N2 C4 126.2(2) . . ?
C2 N2 C4 121.2(2) . . ?
C21 N3 C22 111.4(2) . . ?
C21 N3 C31 125.8(2) . . ?
C22 N3 C31 122.8(2) . . ?
C21 N4 C23 112.1(2) . . ?
C21 N4 C24 127.0(2) . . ?
C23 N4 C24 120.7(2) . . ?
C12 O1 Cu 124.89(18) . . ?
C32 O2 Cu 124.00(17) . . ?
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
C1 N2 1.364(4) . ?
C1 N1 1.371(4) . ?
C1 Cu 2.005(3) . ?
C2 C3 1.338(4) . ?
C2 N2 1.377(4) . ?
C2 H00O 0.9500 . ?
C3 N1 1.387(4) . ?
C3 H00H 0.9500 . ?
C4 N2 1.469(3) . ?
C4 C5 1.508(5) . ?
C4 H00E 0.9900 . ?
C4 H00F 0.9900 . ?
C5 C6 1.372(6) . ?
C5 C10 1.387(5) . ?
C6 C7 1.402(6) . ?
C6 H00Y 0.9500 . ?
C7 C8 1.363(7) . ?
C7 H01J 0.9500 . ?
C8 C9 1.384(7) . ?
C8 H015 0.9500 . ?
C9 C10 1.385(6) . ?
C9 H010 0.9500 . ?
C10 H00X 0.9500 . ?
C11 C16 1.395(4) . ?
C11 C12 1.404(4) . ?
C11 N1 1.433(3) . ?
C12 O1 1.316(3) . ?
C12 C13 1.412(4) . ?
C13 C14 1.373(4) . ?
C13 H00T 0.9500 . ?
C14 C15 1.394(5) . ?
C14 H012 0.9500 . ?
C15 C16 1.394(4) . ?
C15 C17 1.541(4) . ?
C16 H00K 0.9500 . ?
C17 C18 1.524(5) . ?
C17 C20 1.533(5) . ?
C17 C19 1.537(5) . ?
C18 H01G 0.9800 . ?
C18 H01H 0.9800 . ?
C18 H01I 0.9800 . ?
C19 H00G 0.9800 . ?
C19 H00J 0.9800 . ?
C19 H00L 0.9800 . ?
C20 H00M 0.9800 . ?
C20 H00N 0.9800 . ?
C20 H00P 0.9800 . ?
C21 N4 1.357(4) . ?
C21 N3 1.371(4) . ?
C21 Cu 2.007(3) . ?
C22 C23 1.345(4) . ?
C22 N3 1.398(4) . ?
C22 H00U 0.9500 . ?
C23 N4 1.374(4) . ?
C23 H00I 0.9500 . ?
C24 N4 1.468(3) . ?
C24 C25 1.512(4) . ?
C24 H00A 0.9900 . ?
C24 H00B 0.9900 . ?
C25 C30 1.377(4) . ?
C25 C26 1.378(5) . ?
C26 C27 1.390(5) . ?
C26 H00W 0.9500 . ?
C27 C28 1.360(6) . ?
C27 H019 0.9500 . ?
C28 C29 1.376(6) . ?
C28 H018 0.9500 . ?
C29 C30 1.383(5) . ?
C29 H017 0.9500 . ?
C30 H016 0.9500 . ?
C31 C36 1.390(4) . ?
C31 C32 1.412(4) . ?
C31 N3 1.424(4) . ?
C32 O2 1.323(3) . ?
C32 C33 1.406(4) . ?
C33 C34 1.377(4) . ?
C33 H00S 0.9500 . ?
C34 C35 1.406(4) . ?
C34 H00C 0.9500 . ?
C35 C36 1.386(4) . ?
C35 C37 1.536(4) . ?
C36 H00D 0.9500 . ?
C37 C38 1.525(5) . ?
C37 C39 1.527(5) . ?
C37 C40 1.530(5) . ?
C38 H01D 0.9800 . ?
C38 H01E 0.9800 . ?
C38 H01F 0.9800 . ?
C39 H01K 0.9800 . ?
C39 H01L 0.9800 . ?
C39 H01M 0.9800 . ?
C40 H01A 0.9800 . ?
C40 H01B 0.9800 . ?
C40 H01C 0.9800 . ?
Cu O1 1.9455(19) . ?
Cu O2 1.9577(18) . ?
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
_geom_torsion_publ_flag
N2 C2 C3 N1 -0.6(4) . . . . ?
N2 C4 C5 C6 -38.1(4) . . . . ?
N2 C4 C5 C10 144.1(3) . . . . ?
C10 C5 C6 C7 2.4(6) . . . . ?
C4 C5 C6 C7 -175.4(4) . . . . ?
C5 C6 C7 C8 -0.7(7) . . . . ?
C6 C7 C8 C9 -1.2(7) . . . . ?
C7 C8 C9 C10 1.5(7) . . . . ?
C8 C9 C10 C5 0.2(6) . . . . ?
C6 C5 C10 C9 -2.1(5) . . . . ?
C4 C5 C10 C9 175.7(3) . . . . ?
C16 C11 C12 O1 -179.8(3) . . . . ?
N1 C11 C12 O1 -3.6(4) . . . . ?
C16 C11 C12 C13 -1.8(4) . . . . ?
N1 C11 C12 C13 174.3(3) . . . . ?
O1 C12 C13 C14 179.4(3) . . . . ?
C11 C12 C13 C14 1.4(5) . . . . ?
C12 C13 C14 C15 -0.4(6) . . . . ?
C13 C14 C15 C16 -0.1(5) . . . . ?
C13 C14 C15 C17 -176.0(3) . . . . ?
C14 C15 C16 C11 -0.4(5) . . . . ?
C17 C15 C16 C11 175.4(3) . . . . ?
C12 C11 C16 C15 1.4(5) . . . . ?
N1 C11 C16 C15 -174.7(3) . . . . ?
C14 C15 C17 C18 -170.7(3) . . . . ?
C16 C15 C17 C18 13.6(4) . . . . ?
C14 C15 C17 C20 -49.8(4) . . . . ?
C16 C15 C17 C20 134.6(3) . . . . ?
C14 C15 C17 C19 68.9(4) . . . . ?
C16 C15 C17 C19 -106.7(3) . . . . ?
N3 C22 C23 N4 0.6(4) . . . . ?
N4 C24 C25 C30 -148.6(3) . . . . ?
N4 C24 C25 C26 35.3(4) . . . . ?
C30 C25 C26 C27 -0.5(6) . . . . ?
C24 C25 C26 C27 175.6(4) . . . . ?
C25 C26 C27 C28 0.0(7) . . . . ?
C26 C27 C28 C29 -0.2(8) . . . . ?
C27 C28 C29 C30 0.8(7) . . . . ?
C26 C25 C30 C29 1.1(6) . . . . ?
C24 C25 C30 C29 -175.1(4) . . . . ?
C28 C29 C30 C25 -1.3(7) . . . . ?
C36 C31 C32 O2 -178.2(3) . . . . ?
N3 C31 C32 O2 3.8(4) . . . . ?
C36 C31 C32 C33 1.2(4) . . . . ?
N3 C31 C32 C33 -176.7(3) . . . . ?
O2 C32 C33 C34 -179.3(3) . . . . ?
C31 C32 C33 C34 1.2(5) . . . . ?
C32 C33 C34 C35 -2.9(6) . . . . ?
C33 C34 C35 C36 1.9(5) . . . . ?
C33 C34 C35 C37 179.4(3) . . . . ?
C34 C35 C36 C31 0.5(4) . . . . ?
C37 C35 C36 C31 -176.9(3) . . . . ?
C32 C31 C36 C35 -2.1(5) . . . . ?
N3 C31 C36 C35 175.8(3) . . . . ?
C36 C35 C37 C38 -130.1(3) . . . . ?
C34 C35 C37 C38 52.7(4) . . . . ?
C36 C35 C37 C39 110.2(4) . . . . ?
C34 C35 C37 C39 -67.0(4) . . . . ?
C36 C35 C37 C40 -9.5(4) . . . . ?
C34 C35 C37 C40 173.2(3) . . . . ?
N2 C1 N1 C3 0.3(3) . . . . ?
Cu C1 N1 C3 174.6(2) . . . . ?
N2 C1 N1 C11 -177.5(3) . . . . ?
Cu C1 N1 C11 -3.2(4) . . . . ?
C2 C3 N1 C1 0.2(4) . . . . ?
C2 C3 N1 C11 178.0(3) . . . . ?
C16 C11 N1 C1 -160.1(3) . . . . ?
C12 C11 N1 C1 23.6(4) . . . . ?
C16 C11 N1 C3 22.3(4) . . . . ?
C12 C11 N1 C3 -153.9(3) . . . . ?
N1 C1 N2 C2 -0.7(3) . . . . ?
Cu C1 N2 C2 -174.2(2) . . . . ?
N1 C1 N2 C4 175.6(3) . . . . ?
Cu C1 N2 C4 2.1(5) . . . . ?
C3 C2 N2 C1 0.8(4) . . . . ?
C3 C2 N2 C4 -175.7(3) . . . . ?
C5 C4 N2 C1 118.7(3) . . . . ?
C5 C4 N2 C2 -65.3(4) . . . . ?
N4 C21 N3 C22 0.5(3) . . . . ?
Cu C21 N3 C22 -173.4(2) . . . . ?
N4 C21 N3 C31 -178.2(3) . . . . ?
Cu C21 N3 C31 7.9(4) . . . . ?
C23 C22 N3 C21 -0.7(4) . . . . ?
C23 C22 N3 C31 178.0(3) . . . . ?
C36 C31 N3 C21 155.5(3) . . . . ?
C32 C31 N3 C21 -26.5(4) . . . . ?
C36 C31 N3 C22 -23.0(4) . . . . ?
C32 C31 N3 C22 155.0(3) . . . . ?
N3 C21 N4 C23 -0.1(3) . . . . ?
Cu C21 N4 C23 172.9(2) . . . . ?
N3 C21 N4 C24 176.2(3) . . . . ?
Cu C21 N4 C24 -10.9(5) . . . . ?
C22 C23 N4 C21 -0.4(4) . . . . ?
C22 C23 N4 C24 -176.9(3) . . . . ?
C25 C24 N4 C21 -95.5(3) . . . . ?
C25 C24 N4 C23 80.4(4) . . . . ?
C11 C12 O1 Cu -36.3(4) . . . . ?
C13 C12 O1 Cu 145.9(3) . . . . ?
C33 C32 O2 Cu -144.2(3) . . . . ?
C31 C32 O2 Cu 35.2(4) . . . . ?
