#------------------------------------------------------------------------------
#$Date: 2022-08-19 01:55:26 +0300 (Fri, 19 Aug 2022) $
#$Revision: 277313 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/10/7711017.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_7711017
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         'C84 H67 Cu N2 O2, 1[CHCl3], 0.5[CHCl3]'
_chemical_formula_sum            'C85.5 H68.5 Cl4.5 Cu N2 O2'
_chemical_formula_weight         1378.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-08-01
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-08-02 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.635(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3647(2)
_cell_length_b                   24.9607(4)
_cell_length_c                   21.2880(4)
_cell_measurement_reflns_used    26117
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.8930
_cell_measurement_theta_min      2.7590
_cell_volume                     6838.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_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_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_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    2.00    --  -41.68  38.00 120.00   99
  2  ω   -115.00 -14.00   1.00    2.00    --  -41.68 -57.00 -30.00  101
  3  ω    -21.00  74.00   1.00    2.00    --   41.68 -77.00-150.00   95
  4  ω     33.00 112.00   1.00    9.00    --  106.01-125.00   0.00   79
  5  ω    103.00 178.00   1.00    9.00    --  106.01  77.00  30.00   75
  6  ω     30.00 139.00   1.00    9.00    --  106.01 -77.00   0.00  109
  7  ω    103.00 178.00   1.00    9.00    --  106.01  77.00 120.00   75
  8  ω    103.00 178.00   1.00    9.00    --  106.01  77.00-120.00   75
  9  ω     78.00 178.00   1.00    9.00    --  106.01  30.00-180.00  100
 10  ω   -115.00 -14.00   1.00    2.00    --  -41.68 -57.00 120.00  101
 11  ω   -115.00 -14.00   1.00    2.00    --  -41.68 -57.00-150.00  101
 12  ω     80.00 178.00   1.00    9.00    --  106.01  45.00 -30.00   98
 13  ω     33.00 112.00   1.00    9.00    --  106.01-125.00-120.00   79
 14  ω     77.00 178.00   1.00    9.00    --  106.01  61.00-150.00  101
 15  ω     53.00 178.00   1.00    9.00    --  106.01  15.00  90.00  125
 16  ω   -115.00 -14.00   1.00    2.00    --  -41.68 -57.00  60.00  101
 17  ω      6.00  68.00   1.00    2.00    --   41.68 -99.00 -30.00   62
;
_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      0.0024271000
_diffrn_orient_matrix_UB_12      0.0187638000
_diffrn_orient_matrix_UB_13      0.0693563000
_diffrn_orient_matrix_UB_21      0.1142269000
_diffrn_orient_matrix_UB_22      -0.0178917000
_diffrn_orient_matrix_UB_23      0.0245562000
_diffrn_orient_matrix_UB_31      0.0357053000
_diffrn_orient_matrix_UB_32      0.0559874000
_diffrn_orient_matrix_UB_33      -0.0154003000
_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  0.0974
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            64513
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.887
_diffrn_reflns_theta_min         2.789
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.470
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
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    1.339
_exptl_crystal_description       plate
_exptl_crystal_F_000             2868
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.004
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         13633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0480
_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)+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0994
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11262
_reflns_number_total             13633
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02276a2.cif
_cod_data_source_block           121_01_auto
_cod_original_formula_sum        'C85.50 H68.50 Cl4.50 Cu N2 O2'
_cod_database_code               7711017
_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.
;
_shelx_estimated_absorpt_t_max   0.990
_shelx_estimated_absorpt_t_min   0.638
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C24(H24), C43(H43), C57(H57)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C39(H39), C41(H41), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49),
  C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C59(H59), C60(H60),
 C61(H61), C62(H62), C63(H63), C65(H65), C66(H66), C67(H67), C68(H68), C69(H69),
  C70(H70), C71(H71), C72(H72), C73(H73), C74(H74), C77(H77), C80(H80),
 C81(H81), C82(H82), C83(H83), C84(H84)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C56(H56A,H56B,H56C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 340 electrons were 
found in a volume of 898Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[CHCl3], 0.5[CHCl3] per Formula Unit 
which account for 348 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'Mounted on a LythoLoop'
_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 1.915
_oxdiff_exptl_absorpt_empirical_full_min 0.722
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
N1 N 0.55781(12) 0.67726(6) 0.19721(7) 0.0192(3) Uani 1 1 d . . . . .
N2 N 0.67773(12) 0.62960(6) 0.17558(8) 0.0198(3) Uani 1 1 d . . . . .
C1 C 0.52072(14) 0.66153(8) 0.13257(9) 0.0229(4) Uani 1 1 d . . . . .
H1 H 0.455165 0.670201 0.103666 0.027 Uiso 1 1 calc R U . . .
C2 C 0.59594(14) 0.63155(8) 0.11888(9) 0.0229(4) Uani 1 1 d . . . . .
H2 H 0.593699 0.614926 0.078383 0.028 Uiso 1 1 calc R U . . .
C3 C 0.65562(14) 0.65780(7) 0.22477(9) 0.0196(4) Uani 1 1 d . . . . .
C4 C 0.50234(14) 0.70828(8) 0.23448(9) 0.0198(4) Uani 1 1 d . . . . .
C5 C 0.45144(14) 0.68103(8) 0.27453(9) 0.0217(4) Uani 1 1 d . . . . .
C6 C 0.40328(15) 0.71121(8) 0.31280(9) 0.0236(4) Uani 1 1 d . . . . .
H6 H 0.368997 0.693323 0.340493 0.028 Uiso 1 1 calc R U . . .
C7 C 0.40388(15) 0.76693(8) 0.31170(9) 0.0237(4) Uani 1 1 d . . . . .
C8 C 0.45147(14) 0.79279(8) 0.26949(9) 0.0226(4) Uani 1 1 d . . . . .
H8 H 0.450387 0.830806 0.267406 0.027 Uiso 1 1 calc R U . . .
C9 C 0.50092(14) 0.76394(8) 0.23005(9) 0.0210(4) Uani 1 1 d . . . . .
C10 C 0.44288(15) 0.62009(8) 0.27127(10) 0.0236(4) Uani 1 1 d . . . . .
H10 H 0.513414 0.606396 0.271802 0.028 Uiso 1 1 calc R U . . .
C11 C 0.41591(16) 0.59511(8) 0.32994(10) 0.0268(4) Uani 1 1 d . . . . .
C12 C 0.49574(19) 0.58563(10) 0.38590(12) 0.0381(5) Uani 1 1 d . . . . .
H12 H 0.564983 0.595192 0.386971 0.046 Uiso 1 1 calc R U . . .
C13 C 0.4751(2) 0.56226(13) 0.44031(13) 0.0509(7) Uani 1 1 d . . . . .
H13 H 0.530415 0.555630 0.478201 0.061 Uiso 1 1 calc R U . . .
C14 C 0.3748(2) 0.54864(11) 0.43959(13) 0.0472(6) Uani 1 1 d . . . . .
H14 H 0.361027 0.532728 0.476925 0.057 Uiso 1 1 calc R U . . .
C15 C 0.2950(2) 0.55813(10) 0.38486(13) 0.0422(6) Uani 1 1 d . . . . .
H15 H 0.225823 0.548965 0.384334 0.051 Uiso 1 1 calc R U . . .
C16 C 0.31551(18) 0.58126(9) 0.32992(11) 0.0326(5) Uani 1 1 d . . . . .
H16 H 0.259966 0.587579 0.292082 0.039 Uiso 1 1 calc R U . . .
C17 C 0.37006(15) 0.60300(8) 0.20584(10) 0.0256(4) Uani 1 1 d . . . . .
C18 C 0.39229(17) 0.55668(9) 0.17583(11) 0.0305(4) Uani 1 1 d . . . . .
H18 H 0.450056 0.535286 0.197540 0.037 Uiso 1 1 calc R U . . .
C19 C 0.3318(2) 0.54113(11) 0.11488(12) 0.0422(6) Uani 1 1 d . . . . .
H19 H 0.348551 0.509501 0.095022 0.051 Uiso 1 1 calc R U . . .
C20 C 0.2474(2) 0.57172(14) 0.08315(13) 0.0540(7) Uani 1 1 d . . . . .
H20 H 0.206589 0.561641 0.040989 0.065 Uiso 1 1 calc R U . . .
C21 C 0.22237(19) 0.61692(12) 0.11279(13) 0.0463(6) Uani 1 1 d . . . . .
H21 H 0.163211 0.637466 0.091297 0.056 Uiso 1 1 calc R U . . .
C22 C 0.28315(16) 0.63287(10) 0.17420(11) 0.0329(5) Uani 1 1 d . . . . .
H22 H 0.265153 0.664060 0.194293 0.039 Uiso 1 1 calc R U . . .
C23 C 0.35269(18) 0.79836(9) 0.35487(11) 0.0330(5) Uani 1 1 d . . . . .
H23A H 0.292547 0.778429 0.360533 0.050 Uiso 1 1 calc R U . . .
H23B H 0.329752 0.833116 0.334676 0.050 Uiso 1 1 calc R U . . .
H23C H 0.402461 0.803988 0.397501 0.050 Uiso 1 1 calc R U . . .
C24 C 0.54600(15) 0.79267(8) 0.18052(9) 0.0219(4) Uani 1 1 d . . . . .
H24 H 0.605113 0.770287 0.175015 0.026 Uiso 1 1 calc R U . . .
C25 C 0.46694(16) 0.79603(8) 0.11348(9) 0.0242(4) Uani 1 1 d . . . . .
C26 C 0.36089(17) 0.79679(10) 0.10460(10) 0.0341(5) Uani 1 1 d . . . . .
H26 H 0.333850 0.792428 0.141234 0.041 Uiso 1 1 calc R U . . .
C27 C 0.29278(19) 0.80380(11) 0.04309(11) 0.0401(5) Uani 1 1 d . . . . .
H27 H 0.220163 0.805658 0.038501 0.048 Uiso 1 1 calc R U . . .
C28 C 0.3291(2) 0.80805(11) -0.01083(11) 0.0398(5) Uani 1 1 d . . . . .
H28 H 0.282309 0.811121 -0.053071 0.048 Uiso 1 1 calc R U . . .
C29 C 0.4345(2) 0.80779(15) -0.00287(12) 0.0566(8) Uani 1 1 d . . . . .
H29 H 0.460898 0.811494 -0.039868 0.068 Uiso 1 1 calc R U . . .
C30 C 0.5030(2) 0.80219(13) 0.05860(12) 0.0480(7) Uani 1 1 d . . . . .
H30 H 0.575658 0.802581 0.063191 0.058 Uiso 1 1 calc R U . . .
C31 C 0.59097(15) 0.84745(8) 0.20504(9) 0.0231(4) Uani 1 1 d . . . . .
C32 C 0.54770(16) 0.89516(8) 0.17735(10) 0.0267(4) Uani 1 1 d . . . . .
H32 H 0.486412 0.894562 0.142115 0.032 Uiso 1 1 calc R U . . .
C33 C 0.59329(17) 0.94420(9) 0.20072(12) 0.0316(5) Uani 1 1 d . . . . .
H33 H 0.563498 0.976710 0.181043 0.038 Uiso 1 1 calc R U . . .
C34 C 0.68185(17) 0.94537(9) 0.25252(12) 0.0336(5) Uani 1 1 d . . . . .
H34 H 0.713140 0.978654 0.268313 0.040 Uiso 1 1 calc R U . . .
C35 C 0.72475(17) 0.89799(9) 0.28127(11) 0.0328(5) Uani 1 1 d . . . . .
H35 H 0.784884 0.898877 0.317302 0.039 Uiso 1 1 calc R U . . .
C36 C 0.68037(16) 0.84907(8) 0.25775(10) 0.0273(4) Uani 1 1 d . . . . .
H36 H 0.710705 0.816674 0.277443 0.033 Uiso 1 1 calc R U . . .
C37 C 0.77287(14) 0.60023(8) 0.18191(9) 0.0222(4) Uani 1 1 d . . . . .
C38 C 0.77892(15) 0.54669(8) 0.20129(10) 0.0258(4) Uani 1 1 d . . . . .
C39 C 0.87248(16) 0.51937(9) 0.20701(11) 0.0309(4) Uani 1 1 d . . . . .
H39 H 0.877827 0.482858 0.220070 0.037 Uiso 1 1 calc R U . . .
C40 C 0.95778(16) 0.54439(9) 0.19404(12) 0.0323(5) Uani 1 1 d . . . . .
C41 C 0.94854(16) 0.59745(9) 0.17424(11) 0.0299(4) Uani 1 1 d . . . . .
H41 H 1.006412 0.614655 0.165039 0.036 Uiso 1 1 calc R U . . .
C42 C 0.85700(15) 0.62640(8) 0.16738(10) 0.0246(4) Uani 1 1 d . . . . .
C43 C 0.68690(15) 0.51791(8) 0.21557(10) 0.0260(4) Uani 1 1 d . . . . .
H43 H 0.636486 0.546631 0.219021 0.031 Uiso 1 1 calc R U . . .
C44 C 0.71630(16) 0.48986(9) 0.28165(10) 0.0288(4) Uani 1 1 d . . . . .
C45 C 0.7094(2) 0.51782(10) 0.33644(12) 0.0417(6) Uani 1 1 d . . . . .
H45 H 0.689843 0.554512 0.332587 0.050 Uiso 1 1 calc R U . . .
C46 C 0.7307(3) 0.49299(13) 0.39703(14) 0.0610(8) Uani 1 1 d . . . . .
H46 H 0.725835 0.512676 0.434286 0.073 Uiso 1 1 calc R U . . .
C47 C 0.7589(3) 0.43984(13) 0.40295(15) 0.0647(9) Uani 1 1 d . . . . .
H47 H 0.770156 0.422327 0.443886 0.078 Uiso 1 1 calc R U . . .
C48 C 0.7708(2) 0.41198(11) 0.34958(13) 0.0481(6) Uani 1 1 d . . . . .
H48 H 0.794005 0.375851 0.354238 0.058 Uiso 1 1 calc R U . . .
C49 C 0.74897(18) 0.43668(9) 0.28905(12) 0.0343(5) Uani 1 1 d . . . . .
H49 H 0.756357 0.417143 0.252269 0.041 Uiso 1 1 calc R U . . .
C50 C 0.62872(15) 0.48125(8) 0.16053(10) 0.0259(4) Uani 1 1 d . . . . .
C51 C 0.55063(17) 0.44807(8) 0.17153(11) 0.0288(4) Uani 1 1 d . . . . .
H51 H 0.538425 0.447450 0.213470 0.035 Uiso 1 1 calc R U . . .
C52 C 0.49114(18) 0.41629(9) 0.12257(12) 0.0360(5) Uani 1 1 d . . . . .
H52 H 0.437792 0.394493 0.130797 0.043 Uiso 1 1 calc R U . . .
C53 C 0.5089(2) 0.41606(11) 0.06159(12) 0.0420(6) Uani 1 1 d . . . . .
H53 H 0.468319 0.393929 0.027962 0.050 Uiso 1 1 calc R U . . .
C54 C 0.5860(2) 0.44818(11) 0.04980(11) 0.0429(6) Uani 1 1 d . . . . .
H54 H 0.598657 0.447949 0.007977 0.051 Uiso 1 1 calc R U . . .
C55 C 0.64534(17) 0.48094(10) 0.09887(11) 0.0337(5) Uani 1 1 d . . . . .
H55 H 0.697566 0.503242 0.090075 0.040 Uiso 1 1 calc R U . . .
C56 C 1.05939(18) 0.51488(10) 0.20324(14) 0.0413(6) Uani 1 1 d . . . . .
H56A H 1.088634 0.506662 0.249584 0.062 Uiso 1 1 calc R U . . .
H56B H 1.108197 0.537361 0.187965 0.062 Uiso 1 1 calc R U . . .
H56C H 1.047257 0.481476 0.178135 0.062 Uiso 1 1 calc R U . . .
C57 C 0.84650(14) 0.68420(8) 0.14283(10) 0.0243(4) Uani 1 1 d . . . . .
H57 H 0.801689 0.703359 0.166362 0.029 Uiso 1 1 calc R U . . .
C58 C 0.79094(15) 0.68714(9) 0.06996(10) 0.0266(4) Uani 1 1 d . . . . .
C59 C 0.79671(18) 0.64656(10) 0.02694(12) 0.0366(5) Uani 1 1 d . . . . .
H59 H 0.834756 0.614922 0.042683 0.044 Uiso 1 1 calc R U . . .
C60 C 0.7473(2) 0.65163(11) -0.03925(12) 0.0420(6) Uani 1 1 d . . . . .
H60 H 0.753049 0.623721 -0.068406 0.050 Uiso 1 1 calc R U . . .
C61 C 0.69015(18) 0.69662(11) -0.06287(12) 0.0381(5) Uani 1 1 d . . . . .
H61 H 0.655651 0.699703 -0.107997 0.046 Uiso 1 1 calc R U . . .
C62 C 0.68359(19) 0.73724(10) -0.02017(12) 0.0408(5) Uani 1 1 d . . . . .
H62 H 0.643920 0.768412 -0.035873 0.049 Uiso 1 1 calc R U . . .
C63 C 0.73484(18) 0.73270(9) 0.04574(12) 0.0355(5) Uani 1 1 d . . . . .
H63 H 0.731279 0.761274 0.074531 0.043 Uiso 1 1 calc R U . . .
C64 C 0.95149(15) 0.71256(8) 0.16022(10) 0.0251(4) Uani 1 1 d . . . . .
C65 C 0.99063(17) 0.73175(10) 0.22336(11) 0.0337(5) Uani 1 1 d . . . . .
H65 H 0.950585 0.728206 0.253841 0.040 Uiso 1 1 calc R U . . .
C66 C 1.08761(18) 0.75606(10) 0.24243(12) 0.0384(5) Uani 1 1 d . . . . .
H66 H 1.113976 0.768535 0.285925 0.046 Uiso 1 1 calc R U . . .
C67 C 1.14571(17) 0.76211(9) 0.19818(12) 0.0355(5) Uani 1 1 d . . . . .
H67 H 1.211477 0.779339 0.210878 0.043 Uiso 1 1 calc R U . . .
C68 C 1.10774(16) 0.74297(10) 0.13534(11) 0.0340(5) Uani 1 1 d . . . . .
H68 H 1.147986 0.746689 0.104998 0.041 Uiso 1 1 calc R U . . .
C69 C 1.01084(16) 0.71826(9) 0.11621(11) 0.0286(4) Uani 1 1 d . . . . .
H69 H 0.985256 0.705251 0.072898 0.034 Uiso 1 1 calc R U . . .
Cu1 Cu 0.73909(2) 0.67161(2) 0.30891(2) 0.02551(7) Uani 1 1 d . . . A 1
O1 O 0.84286(11) 0.73202(6) 0.33213(7) 0.0276(3) Uani 1 1 d . . . A 1
O2 O 0.76961(12) 0.64783(6) 0.39992(7) 0.0308(3) Uani 1 1 d . . . A 1
C70 C 0.96592(18) 0.82239(9) 0.34432(12) 0.0365(5) Uani 1 1 d . . . A 1
H70 H 0.903253 0.821698 0.310146 0.044 Uiso 1 1 calc R U . A 1
C71 C 1.0381(2) 0.86254(10) 0.34536(15) 0.0454(6) Uani 1 1 d . . . A 1
H71 H 1.024108 0.889339 0.312448 0.054 Uiso 1 1 calc R U . A 1
C72 C 1.13067(19) 0.86361(10) 0.39449(14) 0.0437(6) Uani 1 1 d . . . A 1
H72 H 1.180125 0.891150 0.395435 0.052 Uiso 1 1 calc R U . A 1
C73 C 1.15036(18) 0.82431(12) 0.44199(12) 0.0429(6) Uani 1 1 d . . . A 1
H73 H 1.213946 0.824539 0.475410 0.052 Uiso 1 1 calc R U . A 1
C74 C 1.07738(18) 0.78451(11) 0.44095(11) 0.0374(5) Uani 1 1 d . . . A 1
H74 H 1.091583 0.757767 0.473923 0.045 Uiso 1 1 calc R U . A 1
C75 C 0.98367(16) 0.78312(8) 0.39239(10) 0.0272(4) Uani 1 1 d . . . A 1
C76 C 0.90450(15) 0.73918(8) 0.38814(10) 0.0256(4) Uani 1 1 d . . . A 1
C77 C 0.90321(16) 0.71097(9) 0.44462(10) 0.0294(4) Uani 1 1 d . . . A 1
H77 H 0.952473 0.721157 0.483966 0.035 Uiso 1 1 calc R U . A 1
C78 C 0.83558(16) 0.66900(9) 0.44817(10) 0.0280(4) Uani 1 1 d . . . A 1
C79 C 0.83651(18) 0.64668(9) 0.51410(10) 0.0308(4) Uani 1 1 d . . . A 1
C80 C 0.9214(2) 0.65188(10) 0.56835(11) 0.0398(5) Uani 1 1 d . . . A 1
H80 H 0.983228 0.668327 0.563963 0.048 Uiso 1 1 calc R U . A 1
C81 C 0.9165(2) 0.63319(12) 0.62906(12) 0.0505(7) Uani 1 1 d . . . A 1
H81 H 0.974312 0.637779 0.666084 0.061 Uiso 1 1 calc R U . A 1
C82 C 0.8279(2) 0.60801(11) 0.63557(12) 0.0483(7) Uani 1 1 d . . . A 1
H82 H 0.824373 0.595333 0.676996 0.058 Uiso 1 1 calc R U . A 1
C83 C 0.7440(2) 0.60132(11) 0.58117(13) 0.0435(6) Uani 1 1 d . . . A 1
H83 H 0.683253 0.583476 0.585278 0.052 Uiso 1 1 calc R U . A 1
C84 C 0.74831(19) 0.62043(10) 0.52132(12) 0.0370(5) Uani 1 1 d . . . A 1
H84 H 0.690370 0.615659 0.484443 0.044 Uiso 1 1 calc R U . A 1
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'
Cl Cl 0.3639 0.7018 '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'
H H 0.0000 0.0000 '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_
_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 N1 C4 126.58(15) . . ?
C3 N1 C1 111.66(16) . . ?
C3 N1 C4 121.71(15) . . ?
C2 N2 C37 124.36(16) . . ?
C3 N2 C2 111.51(15) . . ?
C3 N2 C37 124.11(16) . . ?
N1 C1 H1 126.8 . . ?
C2 C1 N1 106.48(16) . . ?
C2 C1 H1 126.8 . . ?
N2 C2 H2 126.6 . . ?
C1 C2 N2 106.80(17) . . ?
C1 C2 H2 126.6 . . ?
N1 C3 Cu1 126.82(14) . . ?
N2 C3 N1 103.55(15) . . ?
N2 C3 Cu1 129.53(14) . . ?
C5 C4 N1 118.54(17) . . ?
C9 C4 N1 119.76(16) . . ?
C9 C4 C5 121.69(17) . . ?
C4 C5 C10 119.93(17) . . ?
C6 C5 C4 118.11(18) . . ?
C6 C5 C10 121.78(17) . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.79(18) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C8 118.70(18) . . ?
C6 C7 C23 120.33(18) . . ?
C8 C7 C23 120.97(19) . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.38(18) . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C8 118.21(17) . . ?
C4 C9 C24 120.97(17) . . ?
C8 C9 C24 120.71(17) . . ?
C5 C10 H10 106.3 . . ?
C5 C10 C17 109.94(16) . . ?
C11 C10 C5 113.72(17) . . ?
C11 C10 H10 106.3 . . ?
C11 C10 C17 113.54(16) . . ?
C17 C10 H10 106.3 . . ?
C12 C11 C10 118.43(19) . . ?
C16 C11 C10 123.02(19) . . ?
C16 C11 C12 118.5(2) . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.5(2) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(2) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 120.8(2) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C10 119.20(18) . . ?
C18 C17 C22 118.5(2) . . ?
C22 C17 C10 122.3(2) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.3(2) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(2) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.7(2) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C21 119.9(2) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C7 C23 H23A 109.5 . . ?
C7 C23 H23B 109.5 . . ?
C7 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C9 C24 H24 106.8 . . ?
C9 C24 C25 111.56(15) . . ?
C9 C24 C31 112.11(16) . . ?
C25 C24 H24 106.8 . . ?
C31 C24 H24 106.8 . . ?
C31 C24 C25 112.23(16) . . ?
C26 C25 C24 123.63(17) . . ?
C26 C25 C30 117.4(2) . . ?
C30 C25 C24 118.81(19) . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.3(2) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.7(2) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.6 . . ?
C27 C28 C29 118.8(2) . . ?
C29 C28 H28 120.6 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.7(2) . . ?
C30 C29 H29 119.6 . . ?
C25 C30 H30 119.5 . . ?
C29 C30 C25 121.1(2) . . ?
C29 C30 H30 119.5 . . ?
C32 C31 C24 122.93(18) . . ?
C32 C31 C36 118.96(19) . . ?
C36 C31 C24 118.11(18) . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(2) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(2) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.9(2) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(2) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 119.9 . . ?
C35 C36 C31 120.2(2) . . ?
C35 C36 H36 119.9 . . ?
C38 C37 N2 119.62(17) . . ?
C38 C37 C42 121.64(18) . . ?
C42 C37 N2 118.73(17) . . ?
C37 C38 C39 118.14(18) . . ?
C37 C38 C43 121.68(17) . . ?
C39 C38 C43 120.18(18) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.6(2) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 C56 120.8(2) . . ?
C41 C40 C39 118.61(19) . . ?
C41 C40 C56 120.6(2) . . ?
C40 C41 H41 119.0 . . ?
C40 C41 C42 122.08(19) . . ?
C42 C41 H41 119.0 . . ?
C37 C42 C57 120.61(17) . . ?
C41 C42 C37 117.88(19) . . ?
C41 C42 C57 121.49(18) . . ?
C38 C43 H43 105.8 . . ?
C38 C43 C44 112.30(17) . . ?
C38 C43 C50 113.67(17) . . ?
C44 C43 H43 105.8 . . ?
C50 C43 H43 105.8 . . ?
C50 C43 C44 112.63(17) . . ?
C45 C44 C43 119.1(2) . . ?
C45 C44 C49 118.4(2) . . ?
C49 C44 C43 122.5(2) . . ?
C44 C45 H45 119.5 . . ?
C44 C45 C46 120.9(2) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.8(3) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.1(3) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0(3) . . ?
C49 C48 H48 120.0 . . ?
C44 C49 H49 119.7 . . ?
C48 C49 C44 120.7(2) . . ?
C48 C49 H49 119.7 . . ?
C51 C50 C43 118.36(18) . . ?
C55 C50 C43 123.46(19) . . ?
C55 C50 C51 118.1(2) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 C50 121.2(2) . . ?
C52 C51 H51 119.4 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.2(2) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.6(2) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.4(2) . . ?
C55 C54 H54 119.8 . . ?
C50 C55 C54 120.5(2) . . ?
C50 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C40 C56 H56A 109.5 . . ?
C40 C56 H56B 109.5 . . ?
C40 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C42 C57 H57 107.0 . . ?
C42 C57 C58 111.51(17) . . ?
C58 C57 H57 107.0 . . ?
C64 C57 C42 111.19(16) . . ?
C64 C57 H57 107.0 . . ?
C64 C57 C58 112.77(16) . . ?
C59 C58 C57 122.56(19) . . ?
C59 C58 C63 118.5(2) . . ?
C63 C58 C57 118.9(2) . . ?
C58 C59 H59 119.7 . . ?
C58 C59 C60 120.6(2) . . ?
C60 C59 H59 119.7 . . ?
C59 C60 H60 119.7 . . ?
C61 C60 C59 120.7(2) . . ?
C61 C60 H60 119.7 . . ?
C60 C61 H61 120.4 . . ?
C60 C61 C62 119.1(2) . . ?
C62 C61 H61 120.4 . . ?
C61 C62 H62 119.9 . . ?
C61 C62 C63 120.2(2) . . ?
C63 C62 H62 119.9 . . ?
C58 C63 C62 120.9(2) . . ?
C58 C63 H63 119.5 . . ?
C62 C63 H63 119.5 . . ?
C65 C64 C57 118.46(18) . . ?
C69 C64 C57 122.62(19) . . ?
C69 C64 C65 118.88(19) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 C64 120.8(2) . . ?
C66 C65 H65 119.6 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 C65 120.0(2) . . ?
C67 C66 H66 120.0 . . ?
C66 C67 H67 120.2 . . ?
C66 C67 C68 119.7(2) . . ?
C68 C67 H67 120.2 . . ?
C67 C68 H68 119.8 . . ?
C67 C68 C69 120.4(2) . . ?
C69 C68 H68 119.8 . . ?
C64 C69 C68 120.2(2) . . ?
C64 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C3 Cu1 O1 124.45(7) . . ?
C3 Cu1 O2 143.35(7) . . ?
O2 Cu1 O1 92.18(6) . . ?
C76 O1 Cu1 124.47(14) . . ?
C78 O2 Cu1 125.83(14) . . ?
C71 C70 H70 119.4 . . ?
C71 C70 C75 121.2(2) . . ?
C75 C70 H70 119.4 . . ?
C70 C71 H71 120.0 . . ?
C70 C71 C72 120.0(3) . . ?
C72 C71 H71 120.0 . . ?
C71 C72 H72 120.2 . . ?
C73 C72 C71 119.5(2) . . ?
C73 C72 H72 120.2 . . ?
C72 C73 H73 119.9 . . ?
C72 C73 C74 120.1(2) . . ?
C74 C73 H73 119.9 . . ?
C73 C74 H74 119.4 . . ?
C73 C74 C75 121.1(2) . . ?
C75 C74 H74 119.4 . . ?
C70 C75 C74 118.0(2) . . ?
C70 C75 C76 119.35(19) . . ?
C74 C75 C76 122.5(2) . . ?
O1 C76 C75 115.26(18) . . ?
O1 C76 C77 125.68(19) . . ?
C77 C76 C75 119.05(18) . . ?
C76 C77 H77 117.2 . . ?
C76 C77 C78 125.58(19) . . ?
C78 C77 H77 117.2 . . ?
O2 C78 C77 125.72(19) . . ?
O2 C78 C79 115.33(19) . . ?
C77 C78 C79 118.94(19) . . ?
C80 C79 C78 122.7(2) . . ?
C80 C79 C84 118.5(2) . . ?
C84 C79 C78 118.8(2) . . ?
C79 C80 H80 119.7 . . ?
C79 C80 C81 120.6(2) . . ?
C81 C80 H80 119.7 . . ?
C80 C81 H81 119.9 . . ?
C82 C81 C80 120.1(3) . . ?
C82 C81 H81 119.9 . . ?
C81 C82 H82 120.2 . . ?
C81 C82 C83 119.6(2) . . ?
C83 C82 H82 120.2 . . ?
C82 C83 H83 119.9 . . ?
C84 C83 C82 120.3(2) . . ?
C84 C83 H83 119.9 . . ?
C79 C84 H84 119.6 . . ?
C83 C84 C79 120.9(2) . . ?
C83 C84 H84 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
N1 C1 1.388(2) . ?
N1 C3 1.370(2) . ?
N1 C4 1.448(2) . ?
N2 C2 1.394(2) . ?
N2 C3 1.359(2) . ?
N2 C37 1.442(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.347(3) . ?
C2 H2 0.9500 . ?
C3 Cu1 1.8694(18) . ?
C4 C5 1.402(3) . ?
C4 C9 1.392(3) . ?
C5 C6 1.389(3) . ?
C5 C10 1.525(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(3) . ?
C7 C8 1.391(3) . ?
C7 C23 1.506(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.400(3) . ?
C9 C24 1.527(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.524(3) . ?
C10 C17 1.529(3) . ?
C11 C12 1.389(3) . ?
C11 C16 1.385(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.372(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.396(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(3) . ?
C17 C22 1.392(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.398(3) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.532(3) . ?
C24 C31 1.528(3) . ?
C25 C26 1.379(3) . ?
C25 C30 1.387(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.366(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.373(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(3) . ?
C31 C36 1.402(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.398(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.394(3) . ?
C37 C42 1.405(3) . ?
C38 C39 1.400(3) . ?
C38 C43 1.524(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(3) . ?
C40 C41 1.385(3) . ?
C40 C56 1.510(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.394(3) . ?
C42 C57 1.528(3) . ?
C43 H43 1.0000 . ?
C43 C44 1.525(3) . ?
C43 C50 1.524(3) . ?
C44 C45 1.383(3) . ?
C44 C49 1.393(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.390(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.376(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.377(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.387(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.401(3) . ?
C50 C55 1.389(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.379(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.381(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.381(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.394(4) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 1.0000 . ?
C57 C58 1.530(3) . ?
C57 C64 1.526(3) . ?
C58 C59 1.382(3) . ?
C58 C63 1.383(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.391(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.375(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.380(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.390(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.389(3) . ?
C64 C69 1.388(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.389(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.381(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.382(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.392(3) . ?
C69 H69 0.9500 . ?
Cu1 O1 2.0179(14) . ?
Cu1 O2 1.9611(14) . ?
O1 C76 1.266(2) . ?
O2 C78 1.274(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.387(3) . ?
C70 C75 1.391(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.389(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.382(4) . ?
C73 H73 0.9500 . ?
C73 C74 1.388(4) . ?
C74 H74 0.9500 . ?
C74 C75 1.393(3) . ?
C75 C76 1.510(3) . ?
C76 C77 1.398(3) . ?
C77 H77 0.9500 . ?
C77 C78 1.399(3) . ?
C78 C79 1.507(3) . ?
C79 C80 1.390(3) . ?
C79 C84 1.393(3) . ?
C80 H80 0.9500 . ?
C80 C81 1.392(3) . ?
C81 H81 0.9500 . ?
C81 C82 1.381(4) . ?
C82 H82 0.9500 . ?
C82 C83 1.388(4) . ?
C83 H83 0.9500 . ?
C83 C84 1.376(3) . ?
C84 H84 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
N1 C1 C2 N2 0.0(2) . . . . ?
N1 C3 Cu1 O1 -91.26(17) . . . . ?
N1 C3 Cu1 O2 86.4(2) . . . . ?
N1 C4 C5 C6 176.53(16) . . . . ?
N1 C4 C5 C10 -8.2(3) . . . . ?
N1 C4 C9 C8 -176.49(16) . . . . ?
N1 C4 C9 C24 7.3(3) . . . . ?
N2 C3 Cu1 O1 84.40(18) . . . . ?
N2 C3 Cu1 O2 -97.91(19) . . . . ?
N2 C37 C38 C39 -179.93(18) . . . . ?
N2 C37 C38 C43 0.5(3) . . . . ?
N2 C37 C42 C41 179.55(18) . . . . ?
N2 C37 C42 C57 -2.3(3) . . . . ?
C1 N1 C3 N2 -0.1(2) . . . . ?
C1 N1 C3 Cu1 176.41(14) . . . . ?
C1 N1 C4 C5 96.4(2) . . . . ?
C1 N1 C4 C9 -83.8(2) . . . . ?
C2 N2 C3 N1 0.1(2) . . . . ?
C2 N2 C3 Cu1 -176.31(14) . . . . ?
C2 N2 C37 C38 -88.4(2) . . . . ?
C2 N2 C37 C42 90.7(2) . . . . ?
C3 N1 C1 C2 0.1(2) . . . . ?
C3 N1 C4 C5 -80.7(2) . . . . ?
C3 N1 C4 C9 99.0(2) . . . . ?
C3 N2 C2 C1 0.0(2) . . . . ?
C3 N2 C37 C38 89.9(2) . . . . ?
C3 N2 C37 C42 -91.0(2) . . . . ?
C4 N1 C1 C2 -177.28(17) . . . . ?
C4 N1 C3 N2 177.40(16) . . . . ?
C4 N1 C3 Cu1 -6.0(2) . . . . ?
C4 C5 C6 C7 0.6(3) . . . . ?
C4 C5 C10 C11 162.65(17) . . . . ?
C4 C5 C10 C17 -68.8(2) . . . . ?
C4 C9 C24 C25 84.4(2) . . . . ?
C4 C9 C24 C31 -148.77(17) . . . . ?
C5 C4 C9 C8 3.3(3) . . . . ?
C5 C4 C9 C24 -172.94(17) . . . . ?
C5 C6 C7 C8 2.0(3) . . . . ?
C5 C6 C7 C23 -178.76(19) . . . . ?
C5 C10 C11 C12 -83.5(2) . . . . ?
C5 C10 C11 C16 96.8(2) . . . . ?
C5 C10 C17 C18 143.59(18) . . . . ?
C5 C10 C17 C22 -34.9(3) . . . . ?
C6 C5 C10 C11 -22.3(3) . . . . ?
C6 C5 C10 C17 106.3(2) . . . . ?
C6 C7 C8 C9 -1.9(3) . . . . ?
C7 C8 C9 C4 -0.6(3) . . . . ?
C7 C8 C9 C24 175.61(17) . . . . ?
C8 C9 C24 C25 -91.8(2) . . . . ?
C8 C9 C24 C31 35.1(2) . . . . ?
C9 C4 C5 C6 -3.3(3) . . . . ?
C9 C4 C5 C10 172.01(17) . . . . ?
C9 C24 C25 C26 27.8(3) . . . . ?
C9 C24 C25 C30 -156.6(2) . . . . ?
C9 C24 C31 C32 -112.4(2) . . . . ?
C9 C24 C31 C36 68.0(2) . . . . ?
C10 C5 C6 C7 -174.62(18) . . . . ?
C10 C11 C12 C13 -179.1(2) . . . . ?
C10 C11 C16 C15 179.6(2) . . . . ?
C10 C17 C18 C19 -176.4(2) . . . . ?
C10 C17 C22 C21 176.6(2) . . . . ?
C11 C10 C17 C18 -87.7(2) . . . . ?
C11 C10 C17 C22 93.8(2) . . . . ?
C11 C12 C13 C14 -0.6(5) . . . . ?
C12 C11 C16 C15 -0.2(3) . . . . ?
C12 C13 C14 C15 0.1(5) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C14 C15 C16 C11 -0.3(4) . . . . ?
C16 C11 C12 C13 0.6(4) . . . . ?
C17 C10 C11 C12 149.8(2) . . . . ?
C17 C10 C11 C16 -30.0(3) . . . . ?
C17 C18 C19 C20 -0.5(4) . . . . ?
C18 C17 C22 C21 -1.9(3) . . . . ?
C18 C19 C20 C21 -1.3(4) . . . . ?
C19 C20 C21 C22 1.5(5) . . . . ?
C20 C21 C22 C17 0.2(4) . . . . ?
C22 C17 C18 C19 2.1(3) . . . . ?
C23 C7 C8 C9 178.81(19) . . . . ?
C24 C25 C26 C27 175.2(2) . . . . ?
C24 C25 C30 C29 -177.1(3) . . . . ?
C24 C31 C32 C33 -178.54(18) . . . . ?
C24 C31 C36 C35 179.28(18) . . . . ?
C25 C24 C31 C32 14.1(3) . . . . ?
C25 C24 C31 C36 -165.56(17) . . . . ?
C25 C26 C27 C28 2.6(4) . . . . ?
C26 C25 C30 C29 -1.3(4) . . . . ?
C26 C27 C28 C29 -3.0(4) . . . . ?
C27 C28 C29 C30 1.3(5) . . . . ?
C28 C29 C30 C25 0.8(5) . . . . ?
C30 C25 C26 C27 -0.4(4) . . . . ?
C31 C24 C25 C26 -99.0(2) . . . . ?
C31 C24 C25 C30 76.6(3) . . . . ?
C31 C32 C33 C34 -0.8(3) . . . . ?
C32 C31 C36 C35 -0.4(3) . . . . ?
C32 C33 C34 C35 -0.3(3) . . . . ?
C33 C34 C35 C36 1.0(3) . . . . ?
C34 C35 C36 C31 -0.7(3) . . . . ?
C36 C31 C32 C33 1.1(3) . . . . ?
C37 N2 C2 C1 178.44(17) . . . . ?
C37 N2 C3 N1 -178.38(16) . . . . ?
C37 N2 C3 Cu1 5.2(3) . . . . ?
C37 C38 C39 C40 0.1(3) . . . . ?
C37 C38 C43 C44 -128.8(2) . . . . ?
C37 C38 C43 C50 101.9(2) . . . . ?
C37 C42 C57 C58 -80.0(2) . . . . ?
C37 C42 C57 C64 153.25(18) . . . . ?
C38 C37 C42 C41 -1.3(3) . . . . ?
C38 C37 C42 C57 176.79(19) . . . . ?
C38 C39 C40 C41 -0.8(4) . . . . ?
C38 C39 C40 C56 177.4(2) . . . . ?
C38 C43 C44 C45 89.0(2) . . . . ?
C38 C43 C44 C49 -91.7(2) . . . . ?
C38 C43 C50 C51 172.56(18) . . . . ?
C38 C43 C50 C55 -10.9(3) . . . . ?
C39 C38 C43 C44 51.6(3) . . . . ?
C39 C38 C43 C50 -77.7(2) . . . . ?
C39 C40 C41 C42 0.4(4) . . . . ?
C40 C41 C42 C37 0.6(3) . . . . ?
C40 C41 C42 C57 -177.5(2) . . . . ?
C41 C42 C57 C58 98.1(2) . . . . ?
C41 C42 C57 C64 -28.7(3) . . . . ?
C42 C37 C38 C39 1.0(3) . . . . ?
C42 C37 C38 C43 -178.59(19) . . . . ?
C42 C57 C58 C59 -30.0(3) . . . . ?
C42 C57 C58 C63 151.72(19) . . . . ?
C42 C57 C64 C65 -79.2(2) . . . . ?
C42 C57 C64 C69 98.5(2) . . . . ?
C43 C38 C39 C40 179.7(2) . . . . ?
C43 C44 C45 C46 176.9(3) . . . . ?
C43 C44 C49 C48 -177.3(2) . . . . ?
C43 C50 C51 C52 176.2(2) . . . . ?
C43 C50 C55 C54 -177.0(2) . . . . ?
C44 C43 C50 C51 43.4(2) . . . . ?
C44 C43 C50 C55 -140.0(2) . . . . ?
C44 C45 C46 C47 -0.1(5) . . . . ?
C45 C44 C49 C48 2.0(4) . . . . ?
C45 C46 C47 C48 3.1(6) . . . . ?
C46 C47 C48 C49 -3.5(5) . . . . ?
C47 C48 C49 C44 0.9(4) . . . . ?
C49 C44 C45 C46 -2.4(4) . . . . ?
C50 C43 C44 C45 -141.1(2) . . . . ?
C50 C43 C44 C49 38.2(3) . . . . ?
C50 C51 C52 C53 1.0(4) . . . . ?
C51 C50 C55 C54 -0.4(3) . . . . ?
C51 C52 C53 C54 -0.5(4) . . . . ?
C52 C53 C54 C55 -0.4(4) . . . . ?
C53 C54 C55 C50 0.8(4) . . . . ?
C55 C50 C51 C52 -0.5(3) . . . . ?
C56 C40 C41 C42 -177.8(2) . . . . ?
C57 C58 C59 C60 -178.2(2) . . . . ?
C57 C58 C63 C62 179.7(2) . . . . ?
C57 C64 C65 C66 177.5(2) . . . . ?
C57 C64 C69 C68 -177.88(19) . . . . ?
C58 C57 C64 C65 154.69(19) . . . . ?
C58 C57 C64 C69 -27.6(3) . . . . ?
C58 C59 C60 C61 -1.3(4) . . . . ?
C59 C58 C63 C62 1.3(3) . . . . ?
C59 C60 C61 C62 0.9(4) . . . . ?
C60 C61 C62 C63 0.5(4) . . . . ?
C61 C62 C63 C58 -1.6(4) . . . . ?
C63 C58 C59 C60 0.1(3) . . . . ?
C64 C57 C58 C59 96.0(2) . . . . ?
C64 C57 C58 C63 -82.4(2) . . . . ?
C64 C65 C66 C67 1.0(4) . . . . ?
C65 C64 C69 C68 -0.2(3) . . . . ?
C65 C66 C67 C68 -1.2(4) . . . . ?
C66 C67 C68 C69 0.8(4) . . . . ?
C67 C68 C69 C64 -0.1(3) . . . . ?
C69 C64 C65 C66 -0.3(3) . . . . ?
Cu1 O1 C76 C75 173.23(12) . . . . ?
Cu1 O1 C76 C77 -8.0(3) . . . . ?
Cu1 O2 C78 C77 -4.4(3) . . . . ?
Cu1 O2 C78 C79 174.02(14) . . . . ?
O1 C76 C77 C78 2.1(4) . . . . ?
O2 C78 C79 C80 159.0(2) . . . . ?
O2 C78 C79 C84 -22.0(3) . . . . ?
C70 C71 C72 C73 0.3(4) . . . . ?
C70 C75 C76 O1 19.9(3) . . . . ?
C70 C75 C76 C77 -159.0(2) . . . . ?
C71 C70 C75 C74 -1.5(4) . . . . ?
C71 C70 C75 C76 -178.1(2) . . . . ?
C71 C72 C73 C74 -0.8(4) . . . . ?
C72 C73 C74 C75 0.2(4) . . . . ?
C73 C74 C75 C70 0.9(3) . . . . ?
C73 C74 C75 C76 177.4(2) . . . . ?
C74 C75 C76 O1 -156.6(2) . . . . ?
C74 C75 C76 C77 24.6(3) . . . . ?
C75 C70 C71 C72 0.9(4) . . . . ?
C75 C76 C77 C78 -179.2(2) . . . . ?
C76 C77 C78 O2 4.9(4) . . . . ?
C76 C77 C78 C79 -173.5(2) . . . . ?
C77 C78 C79 C80 -22.5(3) . . . . ?
C77 C78 C79 C84 156.5(2) . . . . ?
C78 C79 C80 C81 176.4(2) . . . . ?
C78 C79 C84 C83 -177.3(2) . . . . ?
C79 C80 C81 C82 1.7(4) . . . . ?
C80 C79 C84 C83 1.8(4) . . . . ?
C80 C81 C82 C83 0.2(4) . . . . ?
C81 C82 C83 C84 -1.1(4) . . . . ?
C82 C83 C84 C79 0.1(4) . . . . ?
C84 C79 C80 C81 -2.6(4) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 290.1 119.0 '2 CHCl3'
2 0.000 0.000 0.500 158.6 51.3 '1 CHCl3'
3 0.000 0.500 0.500 290.1 119.0 '2 CHCl3'
4 0.000 0.500 0.000 158.6 51.3 '1 CHCl3'
