#------------------------------------------------------------------------------
#$Date: 2022-08-19 01:55:26 +0300 (Fri, 19 Aug 2022) $
#$Revision: 277313 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/10/7711016.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_7711016
loop_
_publ_author_name
'Ibni Hashim, Ishfaq'
'Tzouras, Nikolaos V.'
'Ma, Xinyuan'
'Bourda, Laurens'
'Van Hecke, Kristof'
'Nolan, Steven P.'
'Cazin, Catherine S. J.'
_publ_section_title
;
 Improved synthetic routes to N-heterocyclic carbene-metal-diketonato
 complexes of gold and copper
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02276A
_journal_year                    2022
_chemical_formula_moiety         'C38 H46 Cu N O2'
_chemical_formula_sum            'C38 H46 Cu N O2'
_chemical_formula_weight         612.30
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-11-13
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2022-07-12 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.7550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1820(2)
_cell_length_b                   15.5460(2)
_cell_length_c                   15.0156(2)
_cell_measurement_reflns_used    15773
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.6880
_cell_measurement_theta_min      3.8460
_cell_volume                     3228.85(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  33.00   1.00    1.00    --  -41.43  38.00-180.00   99
  2  ω    -66.00  33.00   1.00    1.00    --  -41.43  38.00  60.00   99
  3  ω     27.00  97.00   1.00    1.00    --   41.43-125.00 -60.00   70
  4  ω     33.00 112.00   1.00    5.00    --  106.01-125.00  60.00   79
  5  ω     33.00 112.00   1.00    5.00    --  106.01-125.00 -30.00   79
  6  ω    103.00 178.00   1.00    5.00    --  106.01  77.00 150.00   75
  7  ω     33.00 112.00   1.00    5.00    --  106.01-125.00 -90.00   79
  8  ω    103.00 178.00   1.00    5.00    --  106.01  77.00-150.00   75
  9  ω     33.00 132.00   1.00    5.00    --  106.01 -45.00  60.00   99
 10  ω    103.00 178.00   1.00    5.00    --  106.01  77.00-180.00   75
 11  ω   -114.00 -13.00   1.00    1.00    --  -41.43 -57.00 150.00  101
 12  ω   -114.00 -13.00   1.00    1.00    --  -41.43 -57.00 -90.00  101
 13  ω   -114.00 -13.00   1.00    1.00    --  -41.43 -57.00  60.00  101
 14  ω     53.00 178.00   1.00    5.00    --  106.01  15.00-120.00  125
 15  ω     53.00 178.00   1.00    5.00    --  106.01  15.00   0.00  125
 16  ω     77.00 178.00   1.00    5.00    --  106.01  61.00 120.00  101
 17  ω     23.00 107.00   1.00    5.00    --  106.01 -94.00  90.00   84
 18  ω     77.00 178.00   1.00    5.00    --  106.01  61.00  30.00  101
 19  ω     53.00 178.00   1.00    5.00    --  106.01  15.00 120.00  125
 20  ω   -114.00 -13.00   1.00    1.00    --  -41.43 -57.00   0.00  101
 21  ω   -114.00 -13.00   1.00    1.00    --  -41.43 -57.00-150.00  101
 22  ω    -21.00  40.00   1.00    1.00    --   41.43 -77.00 -90.00   61
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0819985000
_diffrn_orient_matrix_UB_12      0.0021925000
_diffrn_orient_matrix_UB_13      -0.0865876000
_diffrn_orient_matrix_UB_21      0.0092580000
_diffrn_orient_matrix_UB_22      -0.0980081000
_diffrn_orient_matrix_UB_23      -0.0104704000
_diffrn_orient_matrix_UB_31      -0.0747521000
_diffrn_orient_matrix_UB_32      -0.0144331000
_diffrn_orient_matrix_UB_33      0.0589227000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39455
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.894
_diffrn_reflns_theta_min         3.881
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       plate
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.059
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         6431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0567P)²+0.7479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0985
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5661
_reflns_number_total             6431
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02276a2.cif
_cod_data_source_block           131_01-thf
_cod_database_code               7711016
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C38H46CuNO2
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C18(H18), C21(H21)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C24(H24), C25(H25), C26(H26), C27(H27),
 C28(H28), C31(H31), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.522
_oxdiff_exptl_absorpt_empirical_full_min 0.535
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
Cu1 Cu 0.36165(2) 0.63592(2) 0.68699(2) 0.02001(9) Uani 1 1 d . . . . .
O1 O 0.35156(8) 0.56508(7) 0.57472(8) 0.0218(2) Uani 1 1 d . . . . .
O2 O 0.45810(8) 0.55787(7) 0.75977(8) 0.0218(2) Uani 1 1 d . . . . .
N1 N 0.31106(9) 0.81288(8) 0.69673(8) 0.0164(2) Uani 1 1 d . . . . .
C1 C 0.28886(10) 0.73153(9) 0.70362(10) 0.0174(3) Uani 1 1 d . . . . .
C2 C 0.18939(10) 0.72681(9) 0.72615(10) 0.0172(3) Uani 1 1 d . . . . .
C3 C 0.15002(11) 0.81928(9) 0.71201(11) 0.0204(3) Uani 1 1 d . . . . .
H3A H 0.102931 0.824168 0.652800 0.024 Uiso 1 1 calc R U . . .
H3B H 0.117272 0.835315 0.761413 0.024 Uiso 1 1 calc R U . . .
C4 C 0.23690(11) 0.87823(9) 0.71345(11) 0.0190(3) Uani 1 1 d . . . . .
C5 C 0.12457(11) 0.66277(10) 0.66243(11) 0.0217(3) Uani 1 1 d . . . . .
H5A H 0.114039 0.683726 0.598738 0.026 Uiso 1 1 calc R U . . .
H5B H 0.157690 0.606426 0.665722 0.026 Uiso 1 1 calc R U . . .
C6 C 0.02667(12) 0.65121(11) 0.68812(12) 0.0272(4) Uani 1 1 d . . . . .
H6A H -0.008534 0.706657 0.680791 0.033 Uiso 1 1 calc R U . . .
H6B H -0.012528 0.608862 0.646476 0.033 Uiso 1 1 calc R U . . .
C7 C 0.03974(13) 0.62022(12) 0.78655(13) 0.0309(4) Uani 1 1 d . . . . .
H7A H 0.068513 0.561915 0.792268 0.037 Uiso 1 1 calc R U . . .
H7B H -0.024168 0.616652 0.802677 0.037 Uiso 1 1 calc R U . . .
C8 C 0.10507(13) 0.68122(12) 0.85260(12) 0.0299(4) Uani 1 1 d . . . . .
H8A H 0.116816 0.657050 0.915080 0.036 Uiso 1 1 calc R U . . .
H8B H 0.072034 0.737266 0.853059 0.036 Uiso 1 1 calc R U . . .
C9 C 0.20220(11) 0.69524(10) 0.82568(11) 0.0224(3) Uani 1 1 d . . . . .
H9A H 0.238844 0.640538 0.833062 0.027 Uiso 1 1 calc R U . . .
H9B H 0.240464 0.738129 0.867318 0.027 Uiso 1 1 calc R U . . .
C10 C 0.27326(12) 0.92308(10) 0.80477(11) 0.0235(3) Uani 1 1 d . . . . .
H10A H 0.281738 0.880620 0.854147 0.035 Uiso 1 1 calc R U . . .
H10B H 0.226124 0.966495 0.813744 0.035 Uiso 1 1 calc R U . . .
H10C H 0.335324 0.950974 0.805182 0.035 Uiso 1 1 calc R U . . .
C11 C 0.21531(12) 0.94677(10) 0.63875(12) 0.0243(3) Uani 1 1 d . . . . .
H11A H 0.275228 0.976770 0.635473 0.036 Uiso 1 1 calc R U . . .
H11B H 0.168639 0.988166 0.652982 0.036 Uiso 1 1 calc R U . . .
H11C H 0.188236 0.919329 0.579908 0.036 Uiso 1 1 calc R U . . .
C12 C 0.40305(11) 0.83959(9) 0.67916(11) 0.0187(3) Uani 1 1 d . . . . .
C13 C 0.40982(12) 0.85607(9) 0.58883(11) 0.0215(3) Uani 1 1 d . . . . .
C14 C 0.49786(13) 0.88647(11) 0.57419(13) 0.0274(3) Uani 1 1 d . . . . .
H14 H 0.503587 0.899621 0.513823 0.033 Uiso 1 1 calc R U . . .
C15 C 0.57677(12) 0.89776(11) 0.64588(14) 0.0306(4) Uani 1 1 d . . . . .
H15 H 0.635591 0.919687 0.634665 0.037 Uiso 1 1 calc R U . . .
C16 C 0.57024(12) 0.87726(10) 0.73361(13) 0.0284(4) Uani 1 1 d . . . . .
H16 H 0.625598 0.883549 0.782022 0.034 Uiso 1 1 calc R U . . .
C17 C 0.48397(11) 0.84744(9) 0.75289(11) 0.0222(3) Uani 1 1 d . . . . .
C18 C 0.32757(12) 0.83796(10) 0.50685(11) 0.0232(3) Uani 1 1 d . . . . .
H18 H 0.268497 0.823871 0.530038 0.028 Uiso 1 1 calc R U . . .
C19 C 0.35166(13) 0.75983(11) 0.45310(12) 0.0276(3) Uani 1 1 d . . . . .
H19A H 0.411480 0.770991 0.432559 0.041 Uiso 1 1 calc R U . . .
H19B H 0.298683 0.749823 0.399970 0.041 Uiso 1 1 calc R U . . .
H19C H 0.360172 0.708889 0.492508 0.041 Uiso 1 1 calc R U . . .
C20 C 0.30466(14) 0.91670(11) 0.44362(12) 0.0318(4) Uani 1 1 d . . . . .
H20A H 0.300824 0.968196 0.480305 0.048 Uiso 1 1 calc R U . . .
H20B H 0.242678 0.907883 0.400426 0.048 Uiso 1 1 calc R U . . .
H20C H 0.355882 0.924164 0.409882 0.048 Uiso 1 1 calc R U . . .
C21 C 0.48289(12) 0.82186(10) 0.85056(11) 0.0247(3) Uani 1 1 d . . . . .
H21 H 0.415035 0.806197 0.852677 0.030 Uiso 1 1 calc R U . . .
C22 C 0.54718(13) 0.74256(11) 0.88014(13) 0.0316(4) Uani 1 1 d . . . . .
H22A H 0.525796 0.695287 0.837251 0.047 Uiso 1 1 calc R U . . .
H22B H 0.542136 0.724978 0.941591 0.047 Uiso 1 1 calc R U . . .
H22C H 0.614524 0.756913 0.880401 0.047 Uiso 1 1 calc R U . . .
C23 C 0.51498(14) 0.89631(12) 0.91809(13) 0.0346(4) Uani 1 1 d . . . . .
H23A H 0.584628 0.905755 0.925727 0.052 Uiso 1 1 calc R U . . .
H23B H 0.500681 0.881779 0.977235 0.052 Uiso 1 1 calc R U . . .
H23C H 0.480042 0.948781 0.894284 0.052 Uiso 1 1 calc R U . . .
C24 C 0.28795(13) 0.47666(11) 0.41510(12) 0.0297(4) Uani 1 1 d . . . . .
H24 H 0.250075 0.522819 0.429601 0.036 Uiso 1 1 calc R U . . .
C25 C 0.26217(14) 0.43736(12) 0.33028(13) 0.0357(4) Uani 1 1 d . . . . .
H25 H 0.206474 0.456360 0.287308 0.043 Uiso 1 1 calc R U . . .
C26 C 0.31728(14) 0.37053(11) 0.30795(12) 0.0307(4) Uani 1 1 d . . . . .
H26 H 0.299738 0.344022 0.249622 0.037 Uiso 1 1 calc R U . . .
C27 C 0.39791(13) 0.34250(10) 0.37083(12) 0.0271(3) Uani 1 1 d . . . . .
H27 H 0.435898 0.296713 0.355703 0.032 Uiso 1 1 calc R U . . .
C28 C 0.42334(12) 0.38124(10) 0.45598(11) 0.0234(3) Uani 1 1 d . . . . .
H28 H 0.478543 0.361303 0.498968 0.028 Uiso 1 1 calc R U . . .
C29 C 0.36917(11) 0.44897(9) 0.47944(11) 0.0205(3) Uani 1 1 d . . . . .
C30 C 0.39550(11) 0.49501(9) 0.56940(10) 0.0184(3) Uani 1 1 d . . . . .
C31 C 0.46421(11) 0.45770(9) 0.64125(11) 0.0196(3) Uani 1 1 d . . . . .
H31 H 0.494255 0.405935 0.628440 0.024 Uiso 1 1 calc R U . . .
C32 C 0.49183(10) 0.49064(9) 0.72993(11) 0.0189(3) Uani 1 1 d . . . . .
C33 C 0.56224(11) 0.43904(9) 0.79917(11) 0.0202(3) Uani 1 1 d . . . . .
C34 C 0.62503(12) 0.37946(11) 0.77419(12) 0.0253(3) Uani 1 1 d . . . . .
H34 H 0.628264 0.374209 0.711901 0.030 Uiso 1 1 calc R U . . .
C35 C 0.68295(13) 0.32767(11) 0.83944(14) 0.0321(4) Uani 1 1 d . . . . .
H35 H 0.725534 0.287234 0.821642 0.039 Uiso 1 1 calc R U . . .
C36 C 0.67878(13) 0.33483(11) 0.93047(13) 0.0329(4) Uani 1 1 d . . . . .
H36 H 0.717328 0.298414 0.974841 0.039 Uiso 1 1 calc R U . . .
C37 C 0.61851(13) 0.39498(12) 0.95660(12) 0.0312(4) Uani 1 1 d . . . . .
H37 H 0.616296 0.400407 1.019124 0.037 Uiso 1 1 calc R U . . .
C38 C 0.56108(12) 0.44762(10) 0.89169(11) 0.0251(3) Uani 1 1 d . . . . .
H38 H 0.520792 0.489697 0.910264 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 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
7 -1 -7 0.0537
-4 7 6 0.0691
-5 -9 2 0.0787
5 3 6 0.0297
-5 -3 -6 0.0297
6 -6 -5 0.0614
6 6 -6 0.0964
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
O2 Cu1 O1 92.31(4) . . ?
C1 Cu1 O1 128.16(5) . . ?
C1 Cu1 O2 139.19(6) . . ?
C30 O1 Cu1 125.78(10) . . ?
C32 O2 Cu1 125.47(10) . . ?
C1 N1 C4 116.31(12) . . ?
C1 N1 C12 122.14(12) . . ?
C12 N1 C4 121.46(11) . . ?
N1 C1 Cu1 127.59(12) . . ?
N1 C1 C2 108.29(12) . . ?
C2 C1 Cu1 124.10(10) . . ?
C1 C2 C3 104.47(12) . . ?
C1 C2 C5 110.42(12) . . ?
C1 C2 C9 108.25(12) . . ?
C3 C2 C9 113.05(13) . . ?
C5 C2 C3 111.72(12) . . ?
C5 C2 C9 108.82(12) . . ?
C2 C3 H3A 110.3 . . ?
C2 C3 H3B 110.3 . . ?
H3A C3 H3B 108.6 . . ?
C4 C3 C2 106.89(12) . . ?
C4 C3 H3A 110.3 . . ?
C4 C3 H3B 110.3 . . ?
N1 C4 C3 100.44(11) . . ?
N1 C4 C10 110.18(12) . . ?
N1 C4 C11 112.20(13) . . ?
C10 C4 C3 113.45(13) . . ?
C10 C4 C11 108.34(13) . . ?
C11 C4 C3 112.13(13) . . ?
C2 C5 H5A 109.3 . . ?
C2 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 C2 111.72(13) . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 C5 110.97(14) . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C6 C7 C8 111.05(14) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C7 C8 C9 111.60(14) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C2 C9 H9A 109.1 . . ?
C2 C9 H9B 109.1 . . ?
C8 C9 C2 112.29(13) . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N1 119.01(13) . . ?
C13 C12 C17 121.61(15) . . ?
C17 C12 N1 119.38(14) . . ?
C12 C13 C18 122.90(14) . . ?
C14 C13 C12 117.89(15) . . ?
C14 C13 C18 119.13(15) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.23(17) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.09(16) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.44(16) . . ?
C17 C16 H16 119.3 . . ?
C12 C17 C21 123.57(15) . . ?
C16 C17 C12 117.59(16) . . ?
C16 C17 C21 118.80(15) . . ?
C13 C18 H18 108.1 . . ?
C13 C18 C19 110.53(13) . . ?
C13 C18 C20 111.79(14) . . ?
C19 C18 H18 108.1 . . ?
C19 C18 C20 110.22(14) . . ?
C20 C18 H18 108.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21 108.0 . . ?
C17 C21 C22 110.84(14) . . ?
C17 C21 C23 111.94(14) . . ?
C22 C21 H21 108.0 . . ?
C22 C21 C23 109.99(14) . . ?
C23 C21 H21 108.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 H24 119.7 . . ?
C25 C24 C29 120.60(16) . . ?
C29 C24 H24 119.7 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.29(17) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.79(16) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.01(16) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.03(15) . . ?
C29 C28 H28 119.5 . . ?
C24 C29 C30 118.58(14) . . ?
C28 C29 C24 118.29(15) . . ?
C28 C29 C30 123.10(14) . . ?
O1 C30 C29 116.03(13) . . ?
O1 C30 C31 124.92(14) . . ?
C31 C30 C29 119.04(13) . . ?
C30 C31 H31 117.3 . . ?
C32 C31 C30 125.38(14) . . ?
C32 C31 H31 117.3 . . ?
O2 C32 C31 126.02(14) . . ?
O2 C32 C33 116.02(14) . . ?
C31 C32 C33 117.79(13) . . ?
C34 C33 C32 122.33(15) . . ?
C34 C33 C38 118.64(15) . . ?
C38 C33 C32 118.94(14) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.63(17) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.14(17) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 119.91(16) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.19(17) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 H38 119.8 . . ?
C37 C38 C33 120.43(16) . . ?
C37 C38 H38 119.8 . . ?
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 O1 1.9921(11) . ?
Cu1 O2 1.9691(11) . ?
Cu1 C1 1.8577(14) . ?
O1 C30 1.2663(18) . ?
O2 C32 1.2715(19) . ?
N1 C1 1.3129(19) . ?
N1 C4 1.5225(18) . ?
N1 C12 1.448(2) . ?
C1 C2 1.523(2) . ?
C2 C3 1.5397(19) . ?
C2 C5 1.5373(19) . ?
C2 C9 1.545(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.532(2) . ?
C4 C10 1.523(2) . ?
C4 C11 1.528(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.531(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.526(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.528(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.534(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.404(2) . ?
C12 C17 1.413(2) . ?
C13 C14 1.397(2) . ?
C13 C18 1.524(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(2) . ?
C17 C21 1.523(2) . ?
C18 H18 1.0000 . ?
C18 C19 1.538(2) . ?
C18 C20 1.539(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.539(2) . ?
C21 C23 1.540(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.387(3) . ?
C24 C29 1.398(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(2) . ?
C29 C30 1.501(2) . ?
C30 C31 1.409(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.399(2) . ?
C32 C33 1.504(2) . ?
C33 C34 1.393(2) . ?
C33 C38 1.399(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.381(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(2) . ?
C38 H38 0.9500 . ?
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
Cu1 O1 C30 C29 174.42(9) . . . . ?
Cu1 O1 C30 C31 -4.2(2) . . . . ?
Cu1 O2 C32 C31 -2.7(2) . . . . ?
Cu1 O2 C32 C33 -177.76(9) . . . . ?
Cu1 C1 C2 C3 -167.81(10) . . . . ?
Cu1 C1 C2 C5 -47.55(16) . . . . ?
Cu1 C1 C2 C9 71.47(15) . . . . ?
O1 Cu1 C1 N1 -95.76(14) . . . . ?
O1 Cu1 C1 C2 82.75(13) . . . . ?
O1 C30 C31 C32 2.3(2) . . . . ?
O2 Cu1 C1 N1 92.91(15) . . . . ?
O2 Cu1 C1 C2 -88.58(14) . . . . ?
O2 C32 C33 C34 -161.43(14) . . . . ?
O2 C32 C33 C38 22.2(2) . . . . ?
N1 C1 C2 C3 10.95(16) . . . . ?
N1 C1 C2 C5 131.20(13) . . . . ?
N1 C1 C2 C9 -109.77(13) . . . . ?
N1 C12 C13 C14 176.41(13) . . . . ?
N1 C12 C13 C18 -6.8(2) . . . . ?
N1 C12 C17 C16 -177.05(13) . . . . ?
N1 C12 C17 C21 5.5(2) . . . . ?
C1 N1 C4 C3 -12.18(16) . . . . ?
C1 N1 C4 C10 107.75(15) . . . . ?
C1 N1 C4 C11 -131.45(14) . . . . ?
C1 N1 C12 C13 94.85(17) . . . . ?
C1 N1 C12 C17 -84.38(18) . . . . ?
C1 C2 C3 C4 -18.30(16) . . . . ?
C1 C2 C5 C6 175.54(12) . . . . ?
C1 C2 C9 C8 -175.32(13) . . . . ?
C2 C3 C4 N1 17.88(15) . . . . ?
C2 C3 C4 C10 -99.66(15) . . . . ?
C2 C3 C4 C11 137.21(13) . . . . ?
C2 C5 C6 C7 -58.08(18) . . . . ?
C3 C2 C5 C6 -68.66(17) . . . . ?
C3 C2 C9 C8 69.45(17) . . . . ?
C4 N1 C1 Cu1 179.57(10) . . . . ?
C4 N1 C1 C2 0.87(17) . . . . ?
C4 N1 C12 C13 -88.59(17) . . . . ?
C4 N1 C12 C17 92.18(17) . . . . ?
C5 C2 C3 C4 -137.68(13) . . . . ?
C5 C2 C9 C8 -55.29(17) . . . . ?
C5 C6 C7 C8 55.68(19) . . . . ?
C6 C7 C8 C9 -54.2(2) . . . . ?
C7 C8 C9 C2 54.86(19) . . . . ?
C9 C2 C3 C4 99.16(15) . . . . ?
C9 C2 C5 C6 56.86(16) . . . . ?
C12 N1 C1 Cu1 -3.7(2) . . . . ?
C12 N1 C1 C2 177.60(13) . . . . ?
C12 N1 C4 C3 171.07(13) . . . . ?
C12 N1 C4 C10 -69.00(17) . . . . ?
C12 N1 C4 C11 51.80(18) . . . . ?
C12 C13 C14 C15 1.8(2) . . . . ?
C12 C13 C18 C19 -107.98(17) . . . . ?
C12 C13 C18 C20 128.85(16) . . . . ?
C12 C17 C21 C22 111.63(17) . . . . ?
C12 C17 C21 C23 -125.16(16) . . . . ?
C13 C12 C17 C16 3.7(2) . . . . ?
C13 C12 C17 C21 -173.72(14) . . . . ?
C13 C14 C15 C16 1.4(3) . . . . ?
C14 C13 C18 C19 68.79(18) . . . . ?
C14 C13 C18 C20 -54.37(19) . . . . ?
C14 C15 C16 C17 -2.0(3) . . . . ?
C15 C16 C17 C12 -0.5(2) . . . . ?
C15 C16 C17 C21 177.11(15) . . . . ?
C16 C17 C21 C22 -65.80(18) . . . . ?
C16 C17 C21 C23 57.4(2) . . . . ?
C17 C12 C13 C14 -4.4(2) . . . . ?
C17 C12 C13 C18 172.44(13) . . . . ?
C18 C13 C14 C15 -175.16(15) . . . . ?
C24 C25 C26 C27 0.5(3) . . . . ?
C24 C29 C30 O1 -11.5(2) . . . . ?
C24 C29 C30 C31 167.21(15) . . . . ?
C25 C24 C29 C28 0.2(3) . . . . ?
C25 C24 C29 C30 178.50(16) . . . . ?
C25 C26 C27 C28 0.1(3) . . . . ?
C26 C27 C28 C29 -0.5(3) . . . . ?
C27 C28 C29 C24 0.4(2) . . . . ?
C27 C28 C29 C30 -177.87(15) . . . . ?
C28 C29 C30 O1 166.73(14) . . . . ?
C28 C29 C30 C31 -14.5(2) . . . . ?
C29 C24 C25 C26 -0.6(3) . . . . ?
C29 C30 C31 C32 -176.29(14) . . . . ?
C30 C31 C32 O2 1.5(3) . . . . ?
C30 C31 C32 C33 176.50(14) . . . . ?
C31 C32 C33 C34 23.1(2) . . . . ?
C31 C32 C33 C38 -153.32(14) . . . . ?
C32 C33 C34 C35 -174.30(15) . . . . ?
C32 C33 C38 C37 173.77(15) . . . . ?
C33 C34 C35 C36 0.0(3) . . . . ?
C34 C33 C38 C37 -2.8(2) . . . . ?
C34 C35 C36 C37 -1.5(3) . . . . ?
C35 C36 C37 C38 0.8(3) . . . . ?
C36 C37 C38 C33 1.3(3) . . . . ?
C38 C33 C34 C35 2.1(2) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.2976 -0.5402 -7.4861 0.0486 0.1989 -0.9788
-3.7570 7.4187 6.0328 -0.1980 -0.8250 0.5292
-4.5325 -8.7436 1.8793 0.1898 0.7953 0.5757
5.4707 2.7769 5.9035 -0.9537 -0.2833 -0.1012
-5.4707 -2.7769 -5.9035 0.9537 0.2833 0.1012
6.1854 -6.2351 -5.3402 -0.0585 0.7243 -0.6870
5.7015 6.4287 -5.6972 0.0399 -0.5176 -0.8547
