#------------------------------------------------------------------------------
#$Date: 2025-04-05 05:27:34 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298817 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/39/1573942.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_1573942
loop_
_publ_author_name
'Saeednia, Borna'
'Sragow, Aria M.'
'Lin, Yannan'
'Sheehan, Colton J.'
'Metlay, Amy S.'
'Gau, Michael R.'
'Dye, Samantha A.'
'O'Konski, Sarah P'
'Mallouk, Thomas E.'
'Dmochowski, Ivan J.'
_publ_section_title
;
 Unusually air-stable copper(i) complexes showing high selectivity for
 carbon monoxide.
;
_journal_issue                   12
_journal_name_full               'Chemical science'
_journal_page_first              5058
_journal_page_last               5063
_journal_paper_doi               10.1039/d5sc00237k
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C51 H54 Cu N7 O6, C F3 O3 S, C4 H7 N'
_chemical_formula_sum            'C56 H61 Cu F3 N8 O9 S'
_chemical_formula_weight         1142.72
_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             2024-05-29
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2024-05-29 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.111(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0509(4)
_cell_length_b                   16.2265(2)
_cell_length_c                   20.4026(5)
_cell_measurement_reflns_used    43652
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.4810
_cell_measurement_theta_min      2.4280
_cell_volume                     5411.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'Dectris Pilatus3 R 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00  17.00   0.50   15.50    --    5.07 -37.00   0.00  180
  2  ω     -9.00  24.00   0.50   15.50    --   -5.38 -99.00   0.00   66
  3  ω     39.00  84.00   0.50   15.50    --    5.07-178.00   0.00   90
  4  ω    -23.00   2.00   0.50   15.50    --   -5.38 -99.00 -60.00   50
  5  ω     39.00  84.00   0.50   15.50    --    5.07-178.00 -30.00   90
  6  ω     40.00  66.00   0.50   15.50    --    5.07-178.00-120.00   52
  7  ω     56.00  81.00   0.50   15.50    --    5.07-178.00-150.00   50
  8  ω    -71.00  16.00   0.50   15.50    --   -5.38 -77.00   0.00  174
  9  ω    -85.00   5.00   0.50   15.50    --   -5.38 -19.00-180.00  180
 10  ω    -83.00   9.00   0.50   15.50    --   -5.38 -37.00  90.00  184
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0414026000
_diffrn_orient_matrix_UB_12      0.0101644000
_diffrn_orient_matrix_UB_13      -0.0089792000
_diffrn_orient_matrix_UB_21      -0.0097178000
_diffrn_orient_matrix_UB_22      -0.0059126000
_diffrn_orient_matrix_UB_23      -0.0372060000
_diffrn_orient_matrix_UB_31      -0.0086427000
_diffrn_orient_matrix_UB_32      -0.0420923000
_diffrn_orient_matrix_UB_33      0.0030660000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            101561
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.347
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       needle
_exptl_crystal_F_000             2388
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         12400
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0403
_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)+(0.0381P)²+6.6067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.0998
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10938
_reflns_number_total             12400
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc00237k2.cif
_cod_data_source_block           9752_CuL1N3_OTf2
_cod_depositor_comments
'Adding full bibliography for 1573940--1573942.cif.'
_cod_database_code               1573942
_shelx_shelxl_version_number     2019/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
N8 \\sim N8* \\sim C53 \\sim C53* \\sim C54 \\sim C54*: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
3. Others
 Fixed Sof: N8(0.65) N8*(0.35) C53(0.65) C53*(0.35) C54(0.65) H54(0.65) C54*
 (0.35) H54*(0.35) H55A(0.65) H55B(0.65) H55C(0.65) H55D(0.35) H55E(0.35)
 H55F(0.35) H56A(0.65) H56B(0.65) H56C(0.65) H56D(0.35) H56E(0.35) H56F(0.35)
4.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), C54(H54), C54*(H54*)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C15(H15A,H15B), C16(H16A,H16B), C30(H30A,H30B), C31(H31A,H31B),
 C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B),
  C50(H50A,H50B), C51(H51A,H51B)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14), C19(H19), C22(H22),
 C25(H25), C26(H26), C28(H28), C29(H29), C34(H34), C37(H37), C40(H40), C41(H41),
  C43(H43), C44(H44)
4.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C23(H23A,H23B,H23C), C38(H38A,H38B,H38C), C55(H55A,H55B,
 H55C), C55(H55D,H55E,H55F), C56(H56A,H56B,H56C), C56(H56D,H56E,H56F)
;
_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 1.301
_oxdiff_exptl_absorpt_empirical_full_min 0.700
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
Cu1 Cu 0.34285(2) 0.07117(2) 0.66294(2) 0.01363(6) Uani 1 1 d . . . . .
O1 O 0.06641(9) 0.37412(8) 0.58690(7) 0.0206(3) Uani 1 1 d . . . . .
O2 O 0.19284(8) 0.47819(8) 0.61522(7) 0.0189(3) Uani 1 1 d . . . . .
O3 O 0.08257(8) 0.10793(8) 0.28086(7) 0.0179(3) Uani 1 1 d . . . . .
O4 O -0.02695(7) 0.11417(8) 0.33687(7) 0.0146(3) Uani 1 1 d . . . . .
O5 O 0.39799(8) 0.49255(9) 0.45674(7) 0.0197(3) Uani 1 1 d . . . . .
O6 O 0.36989(8) 0.35123(8) 0.37952(7) 0.0163(3) Uani 1 1 d . . . . .
N1 N 0.41349(9) 0.15646(9) 0.74414(8) 0.0154(3) Uani 1 1 d . . . . .
H1 H 0.379698 0.173129 0.770102 0.019 Uiso 1 1 calc R U . . .
N2 N 0.25471(9) -0.02118(9) 0.64422(8) 0.0142(3) Uani 1 1 d . . . . .
H2 H 0.256550 -0.058848 0.606148 0.017 Uiso 1 1 calc R U . . .
N3 N 0.41041(10) 0.04533(10) 0.59530(8) 0.0179(3) Uani 1 1 d . . . . .
H3 H 0.456515 0.085543 0.608687 0.021 Uiso 1 1 calc R U . . .
N4 N 0.42199(9) -0.01527(9) 0.73115(8) 0.0147(3) Uani 1 1 d . . . . .
N5 N 0.26355(11) 0.15138(10) 0.60361(10) 0.0255(4) Uani 1 1 d . . . . .
N6 N 0.22340(10) 0.18628(10) 0.63297(10) 0.0237(4) Uani 1 1 d . . . . .
N7 N 0.18517(12) 0.21969(12) 0.65668(11) 0.0327(4) Uani 1 1 d . . . . .
C1 C 0.10226(11) 0.54717(11) 0.35862(10) 0.0149(3) Uani 1 1 d . . . . .
H1A H 0.052986 0.547177 0.311897 0.018 Uiso 1 1 calc R U . . .
H1B H 0.117286 0.605038 0.373805 0.018 Uiso 1 1 calc R U . . .
C2 C 0.08481(11) 0.50105(11) 0.41582(10) 0.0145(3) Uani 1 1 d . . . . .
C3 C 0.02224(11) 0.44352(11) 0.40050(10) 0.0146(3) Uani 1 1 d . . . . .
C4 C 0.01444(11) 0.40175(11) 0.45749(10) 0.0155(4) Uani 1 1 d . . . . .
H4 H -0.030093 0.364888 0.446789 0.019 Uiso 1 1 calc R U . . .
C5 C 0.06990(12) 0.41279(11) 0.52893(10) 0.0167(4) Uani 1 1 d . . . . .
C6 C 0.13444(11) 0.46810(12) 0.54360(10) 0.0171(4) Uani 1 1 d . . . . .
C7 C 0.14029(11) 0.51270(11) 0.48881(10) 0.0168(4) Uani 1 1 d . . . . .
H7 H 0.182706 0.552349 0.500319 0.020 Uiso 1 1 calc R U . . .
C8 C 0.00454(13) 0.31298(12) 0.57150(11) 0.0226(4) Uani 1 1 d . . . . .
H8A H -0.049256 0.337654 0.543226 0.034 Uiso 1 1 calc R U . . .
H8B H 0.006465 0.291136 0.616978 0.034 Uiso 1 1 calc R U . . .
H8C H 0.013863 0.268137 0.543711 0.034 Uiso 1 1 calc R U . . .
C9 C 0.25548(11) 0.42032(11) 0.63862(10) 0.0171(4) Uani 1 1 d . . . . .
C10 C 0.29454(11) 0.40630(11) 0.71257(10) 0.0156(4) Uani 1 1 d . . . . .
H10 H 0.281071 0.438478 0.744882 0.019 Uiso 1 1 calc R U . . .
C11 C 0.35332(11) 0.34509(11) 0.73902(10) 0.0162(4) Uani 1 1 d . . . . .
H11 H 0.377774 0.333646 0.789451 0.019 Uiso 1 1 calc R U . . .
C12 C 0.37745(11) 0.29974(11) 0.69303(11) 0.0183(4) Uani 1 1 d . . . . .
C13 C 0.34192(13) 0.31916(13) 0.61978(11) 0.0248(4) Uani 1 1 d . . . . .
H13 H 0.359918 0.291559 0.588083 0.030 Uiso 1 1 calc R U . . .
C14 C 0.28038(13) 0.37836(13) 0.59188(11) 0.0248(4) Uani 1 1 d . . . . .
H14 H 0.255680 0.389949 0.541478 0.030 Uiso 1 1 calc R U . . .
C15 C 0.44243(11) 0.23424(11) 0.72297(11) 0.0200(4) Uani 1 1 d . . . . .
H15A H 0.462778 0.220924 0.686155 0.024 Uiso 1 1 calc R U . . .
H15B H 0.488929 0.256605 0.765930 0.024 Uiso 1 1 calc R U . . .
C16 C -0.03711(11) 0.41805(11) 0.32412(10) 0.0153(4) Uani 1 1 d . . . . .
H16A H -0.092746 0.411620 0.321708 0.018 Uiso 1 1 calc R U . . .
H16B H -0.039117 0.461409 0.289264 0.018 Uiso 1 1 calc R U . . .
C17 C -0.00945(10) 0.33702(11) 0.30407(9) 0.0139(3) Uani 1 1 d . . . . .
C18 C 0.04560(11) 0.33338(11) 0.27211(9) 0.0139(3) Uani 1 1 d . . . . .
C19 C 0.07560(11) 0.25684(11) 0.26269(9) 0.0147(3) Uani 1 1 d . . . . .
H19 H 0.111685 0.254530 0.239788 0.018 Uiso 1 1 calc R U . . .
C20 C 0.05390(11) 0.18446(11) 0.28597(9) 0.0139(3) Uani 1 1 d . . . . .
C21 C -0.00247(10) 0.18785(11) 0.31635(9) 0.0132(3) Uani 1 1 d . . . . .
C22 C -0.03420(10) 0.26267(11) 0.32416(9) 0.0143(3) Uani 1 1 d . . . . .
H22 H -0.073647 0.263981 0.343526 0.017 Uiso 1 1 calc R U . . .
C23 C 0.15255(11) 0.10513(12) 0.26500(11) 0.0185(4) Uani 1 1 d . . . . .
H23A H 0.137431 0.125276 0.215688 0.028 Uiso 1 1 calc R U . . .
H23B H 0.172173 0.048219 0.269006 0.028 Uiso 1 1 calc R U . . .
H23C H 0.195967 0.139986 0.299444 0.028 Uiso 1 1 calc R U . . .
C24 C 0.02523(11) 0.08797(11) 0.40721(10) 0.0140(3) Uani 1 1 d . . . . .
C25 C 0.08104(12) 0.02585(13) 0.41747(11) 0.0224(4) Uani 1 1 d . . . . .
H25 H 0.087224 0.002672 0.377319 0.027 Uiso 1 1 calc R U . . .
C26 C 0.12841(12) -0.00274(13) 0.48738(11) 0.0225(4) Uani 1 1 d . . . . .
H26 H 0.166204 -0.046316 0.494491 0.027 Uiso 1 1 calc R U . . .
C27 C 0.12112(11) 0.03166(12) 0.54697(10) 0.0162(4) Uani 1 1 d . . . . .
C28 C 0.06245(12) 0.09221(12) 0.53443(11) 0.0203(4) Uani 1 1 d . . . . .
H28 H 0.054861 0.114707 0.574136 0.024 Uiso 1 1 calc R U . . .
C29 C 0.01447(12) 0.12069(12) 0.46482(11) 0.0209(4) Uani 1 1 d . . . . .
H29 H -0.025356 0.162335 0.457126 0.025 Uiso 1 1 calc R U . . .
C30 C 0.16769(11) 0.00066(12) 0.62359(10) 0.0184(4) Uani 1 1 d . . . . .
H30A H 0.165727 0.043576 0.657302 0.022 Uiso 1 1 calc R U . . .
H30B H 0.139220 -0.048621 0.630170 0.022 Uiso 1 1 calc R U . . .
C31 C 0.07678(11) 0.40935(11) 0.24786(10) 0.0153(3) Uani 1 1 d . . . . .
H31A H 0.037124 0.454870 0.238864 0.018 Uiso 1 1 calc R U . . .
H31B H 0.080169 0.397037 0.201687 0.018 Uiso 1 1 calc R U . . .
C32 C 0.16066(11) 0.43738(11) 0.30358(9) 0.0137(3) Uani 1 1 d . . . . .
C33 C 0.17237(11) 0.50381(11) 0.35035(9) 0.0141(3) Uani 1 1 d . . . . .
C34 C 0.25216(11) 0.52584(11) 0.39922(10) 0.0152(3) Uani 1 1 d . . . . .
H34 H 0.260386 0.575030 0.426693 0.018 Uiso 1 1 calc R U . . .
C35 C 0.31920(11) 0.47737(11) 0.40825(10) 0.0150(3) Uani 1 1 d . . . . .
C36 C 0.30545(11) 0.40666(11) 0.36555(10) 0.0142(3) Uani 1 1 d . . . . .
C37 C 0.22887(11) 0.39015(11) 0.31149(10) 0.0147(3) Uani 1 1 d . . . . .
H37 H 0.222318 0.345886 0.279014 0.018 Uiso 1 1 calc R U . . .
C38 C 0.41137(13) 0.56558(14) 0.49989(12) 0.0287(5) Uani 1 1 d . . . . .
H38A H 0.391761 0.613718 0.468147 0.043 Uiso 1 1 calc R U . . .
H38B H 0.469967 0.571685 0.530822 0.043 Uiso 1 1 calc R U . . .
H38C H 0.381512 0.561228 0.530195 0.043 Uiso 1 1 calc R U . . .
C39 C 0.36604(11) 0.27915(11) 0.41570(10) 0.0159(4) Uani 1 1 d . . . . .
C40 C 0.43459(12) 0.22867(12) 0.43886(10) 0.0196(4) Uani 1 1 d . . . . .
H40 H 0.481609 0.244774 0.432326 0.024 Uiso 1 1 calc R U . . .
C41 C 0.43300(13) 0.15406(12) 0.47180(11) 0.0226(4) Uani 1 1 d . . . . .
H41 H 0.479650 0.119195 0.487689 0.027 Uiso 1 1 calc R U . . .
C42 C 0.36480(13) 0.12903(12) 0.48215(10) 0.0209(4) Uani 1 1 d . . . . .
C43 C 0.29803(12) 0.18166(13) 0.46049(10) 0.0223(4) Uani 1 1 d . . . . .
H43 H 0.251610 0.166275 0.468268 0.027 Uiso 1 1 calc R U . . .
C44 C 0.29819(12) 0.25684(13) 0.42746(11) 0.0209(4) Uani 1 1 d . . . . .
H44 H 0.252307 0.292603 0.413084 0.025 Uiso 1 1 calc R U . . .
C45 C 0.36322(14) 0.04583(13) 0.51508(11) 0.0258(4) Uani 1 1 d . . . . .
H45A H 0.305758 0.030414 0.502709 0.031 Uiso 1 1 calc R U . . .
H45B H 0.386379 0.003905 0.493788 0.031 Uiso 1 1 calc R U . . .
C46 C 0.48545(11) 0.11100(12) 0.79710(10) 0.0185(4) Uani 1 1 d . . . . .
H46A H 0.506088 0.138655 0.844813 0.022 Uiso 1 1 calc R U . . .
H46B H 0.529796 0.110869 0.780690 0.022 Uiso 1 1 calc R U . . .
C47 C 0.46100(12) 0.02317(11) 0.80396(10) 0.0180(4) Uani 1 1 d . . . . .
H47A H 0.509988 -0.008886 0.835178 0.022 Uiso 1 1 calc R U . . .
H47B H 0.422243 0.022962 0.826694 0.022 Uiso 1 1 calc R U . . .
C48 C 0.28685(11) -0.06735(11) 0.71377(10) 0.0166(4) Uani 1 1 d . . . . .
H48A H 0.253941 -0.117699 0.708894 0.020 Uiso 1 1 calc R U . . .
H48B H 0.284043 -0.032685 0.752585 0.020 Uiso 1 1 calc R U . . .
C49 C 0.37479(11) -0.09010(11) 0.73210(10) 0.0167(4) Uani 1 1 d . . . . .
H49A H 0.399859 -0.115827 0.780660 0.020 Uiso 1 1 calc R U . . .
H49B H 0.376465 -0.130600 0.696467 0.020 Uiso 1 1 calc R U . . .
C50 C 0.44500(13) -0.03728(12) 0.62190(11) 0.0223(4) Uani 1 1 d . . . . .
H50A H 0.486572 -0.051351 0.604039 0.027 Uiso 1 1 calc R U . . .
H50B H 0.401164 -0.079338 0.603814 0.027 Uiso 1 1 calc R U . . .
C51 C 0.48376(12) -0.03625(12) 0.70375(11) 0.0203(4) Uani 1 1 d . . . . .
H51A H 0.507531 -0.091036 0.722323 0.024 Uiso 1 1 calc R U . . .
H51B H 0.528523 0.004840 0.721510 0.024 Uiso 1 1 calc R U . . .
S1 S 0.29370(3) -0.24983(3) 0.55843(3) 0.01995(10) Uani 1 1 d . . . . .
F1 F 0.20343(8) -0.31969(9) 0.61586(9) 0.0395(3) Uani 1 1 d . . . . .
F2 F 0.32160(10) -0.27797(9) 0.69374(7) 0.0398(3) Uani 1 1 d . . . . .
F3 F 0.31186(8) -0.38735(7) 0.63106(7) 0.0289(3) Uani 1 1 d . . . . .
O7 O 0.25645(10) -0.17215(9) 0.56178(8) 0.0299(3) Uani 1 1 d . . . . .
O8 O 0.38117(10) -0.24586(10) 0.58315(10) 0.0353(4) Uani 1 1 d . . . . .
O9 O 0.25004(11) -0.29670(9) 0.49348(8) 0.0343(4) Uani 1 1 d . . . . .
C52 C 0.28153(13) -0.31169(13) 0.62790(11) 0.0230(4) Uani 1 1 d . . . . .
N8 N 0.4039(11) -0.1080(9) 0.3498(8) 0.053(3) Uani 0.65 1 d . U P A 1
N8* N 0.402(2) -0.0899(16) 0.3609(15) 0.049(4) Uani 0.35 1 d . U P B 2
C53 C 0.3563(4) -0.1375(5) 0.3629(3) 0.0393(14) Uani 0.65 1 d . U P A 1
C53* C 0.3379(8) -0.1242(8) 0.3434(6) 0.032(2) Uani 0.35 1 d . U P B 2
C54 C 0.2939(2) -0.1802(2) 0.37858(18) 0.0281(7) Uani 0.65 1 d . U P A 1
H54 H 0.319621 -0.198105 0.430358 0.034 Uiso 0.65 1 calc R U P A 1
C54* C 0.2542(4) -0.1587(4) 0.3221(3) 0.0298(13) Uani 0.35 1 d . U P B 2
H54* H 0.219200 -0.145137 0.270222 0.036 Uiso 0.35 1 calc R U P B 2
C55 C 0.26214(19) -0.25593(16) 0.33172(16) 0.0430(6) Uani 1 1 d . . . . .
H55A H 0.226449 -0.287095 0.347904 0.065 Uiso 0.65 1 calc R U P A 1
H55B H 0.308316 -0.290612 0.335709 0.065 Uiso 0.65 1 calc R U P A 1
H55C H 0.231092 -0.239169 0.281195 0.065 Uiso 0.65 1 calc R U P A 1
H55D H 0.296890 -0.269254 0.382450 0.065 Uiso 0.35 1 calc R U P A 2
H55E H 0.286700 -0.278478 0.300958 0.065 Uiso 0.35 1 calc R U P A 2
H55F H 0.207749 -0.280038 0.317688 0.065 Uiso 0.35 1 calc R U P A 2
C56 C 0.21915(17) -0.12182(17) 0.36732(15) 0.0437(6) Uani 1 1 d . . . . .
H56A H 0.190087 -0.107521 0.315962 0.065 Uiso 0.65 1 calc R U P A 1
H56B H 0.239356 -0.071433 0.395867 0.065 Uiso 0.65 1 calc R U P A 1
H56C H 0.181744 -0.150384 0.383155 0.065 Uiso 0.65 1 calc R U P A 1
H56D H 0.163309 -0.142371 0.352562 0.065 Uiso 0.35 1 calc R U P A 2
H56E H 0.217966 -0.061757 0.361918 0.065 Uiso 0.35 1 calc R U P A 2
H56F H 0.252520 -0.136412 0.418029 0.065 Uiso 0.35 1 calc R U P A 2
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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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
N1 Cu1 N3 107.46(6) . . ?
N2 Cu1 N1 140.03(6) . . ?
N2 Cu1 N3 108.89(6) . . ?
N4 Cu1 N1 84.38(6) . . ?
N4 Cu1 N2 83.79(6) . . ?
N4 Cu1 N3 83.45(6) . . ?
N5 Cu1 N1 95.15(7) . . ?
N5 Cu1 N2 93.68(7) . . ?
N5 Cu1 N3 101.11(7) . . ?
N5 Cu1 N4 175.33(7) . . ?
C5 O1 C8 116.70(15) . . ?
C9 O2 C6 114.93(14) . . ?
C20 O3 C23 116.45(14) . . ?
C21 O4 C24 113.80(13) . . ?
C35 O5 C38 116.47(15) . . ?
C39 O6 C36 114.89(14) . . ?
C15 N1 Cu1 119.51(12) . . ?
C46 N1 Cu1 107.12(11) . . ?
C46 N1 C15 108.89(14) . . ?
C30 N2 Cu1 120.64(12) . . ?
C30 N2 C48 109.13(14) . . ?
C48 N2 Cu1 103.14(11) . . ?
C45 N3 Cu1 118.02(13) . . ?
C50 N3 Cu1 101.49(11) . . ?
C50 N3 C45 111.27(15) . . ?
C47 N4 Cu1 106.74(11) . . ?
C47 N4 C49 111.16(14) . . ?
C49 N4 Cu1 109.09(11) . . ?
C51 N4 Cu1 108.53(11) . . ?
C51 N4 C47 111.11(15) . . ?
C51 N4 C49 110.10(14) . . ?
N6 N5 Cu1 115.42(14) . . ?
N7 N6 N5 176.9(2) . . ?
C33 C1 C2 108.04(14) . . ?
C3 C2 C1 124.51(16) . . ?
C3 C2 C7 118.09(17) . . ?
C7 C2 C1 117.17(16) . . ?
C2 C3 C4 119.60(17) . . ?
C2 C3 C16 124.11(16) . . ?
C4 C3 C16 116.19(16) . . ?
C5 C4 C3 121.81(18) . . ?
O1 C5 C4 125.03(18) . . ?
O1 C5 C6 116.78(17) . . ?
C4 C5 C6 118.19(17) . . ?
C5 C6 O2 119.18(17) . . ?
C7 C6 O2 120.22(17) . . ?
C7 C6 C5 120.59(17) . . ?
C6 C7 C2 121.55(18) . . ?
O2 C9 C14 123.19(17) . . ?
C10 C9 O2 116.66(16) . . ?
C10 C9 C14 120.14(17) . . ?
C11 C10 C9 119.58(17) . . ?
C10 C11 C12 121.39(17) . . ?
C11 C12 C15 120.62(17) . . ?
C13 C12 C11 117.97(17) . . ?
C13 C12 C15 121.36(18) . . ?
C12 C13 C14 121.29(19) . . ?
C9 C14 C13 119.35(18) . . ?
N1 C15 C12 113.86(15) . . ?
C17 C16 C3 109.87(14) . . ?
C18 C17 C16 122.62(16) . . ?
C18 C17 C22 118.34(17) . . ?
C22 C17 C16 118.78(16) . . ?
C17 C18 C31 123.35(16) . . ?
C19 C18 C17 119.52(16) . . ?
C19 C18 C31 117.12(16) . . ?
C20 C19 C18 121.55(16) . . ?
O3 C20 C19 124.99(16) . . ?
O3 C20 C21 116.10(16) . . ?
C19 C20 C21 118.91(17) . . ?
O4 C21 C20 118.71(16) . . ?
C22 C21 O4 121.20(15) . . ?
C22 C21 C20 120.08(16) . . ?
C21 C22 C17 121.48(16) . . ?
C25 C24 O4 120.40(16) . . ?
C29 C24 O4 118.58(16) . . ?
C29 C24 C25 120.78(17) . . ?
C24 C25 C26 119.36(18) . . ?
C27 C26 C25 121.00(18) . . ?
C26 C27 C30 123.47(17) . . ?
C28 C27 C26 118.05(17) . . ?
C28 C27 C30 118.19(17) . . ?
C27 C28 C29 121.29(18) . . ?
C24 C29 C28 119.42(18) . . ?
N2 C30 C27 115.41(15) . . ?
C18 C31 C32 112.69(14) . . ?
C33 C32 C31 123.64(16) . . ?
C33 C32 C37 118.26(16) . . ?
C37 C32 C31 117.94(16) . . ?
C32 C33 C1 122.85(16) . . ?
C32 C33 C34 119.59(16) . . ?
C34 C33 C1 117.03(16) . . ?
C35 C34 C33 121.51(17) . . ?
O5 C35 C34 125.06(16) . . ?
O5 C35 C36 117.01(16) . . ?
C34 C35 C36 117.92(16) . . ?
C35 C36 O6 119.21(16) . . ?
C37 C36 O6 120.10(16) . . ?
C37 C36 C35 120.67(16) . . ?
C36 C37 C32 121.29(17) . . ?
C40 C39 O6 115.82(16) . . ?
C40 C39 C44 120.65(18) . . ?
C44 C39 O6 123.51(16) . . ?
C39 C40 C41 118.67(18) . . ?
C40 C41 C42 121.81(18) . . ?
C41 C42 C45 120.73(19) . . ?
C43 C42 C41 118.40(18) . . ?
C43 C42 C45 120.86(19) . . ?
C42 C43 C44 120.85(19) . . ?
C39 C44 C43 119.55(18) . . ?
N3 C45 C42 112.50(16) . . ?
N1 C46 C47 109.57(14) . . ?
N4 C47 C46 109.61(15) . . ?
N2 C48 C49 107.58(15) . . ?
N4 C49 C48 110.12(14) . . ?
N3 C50 C51 108.67(16) . . ?
N4 C51 C50 110.44(15) . . ?
O7 S1 C52 103.38(10) . . ?
O8 S1 O7 114.05(10) . . ?
O8 S1 C52 103.18(10) . . ?
O9 S1 O7 114.90(10) . . ?
O9 S1 O8 115.91(11) . . ?
O9 S1 C52 103.01(9) . . ?
F1 C52 S1 112.19(15) . . ?
F1 C52 F2 107.65(18) . . ?
F1 C52 F3 107.45(16) . . ?
F2 C52 S1 111.21(14) . . ?
F3 C52 S1 111.18(14) . . ?
F3 C52 F2 106.90(17) . . ?
N8 C53 C54 177.3(10) . . ?
N8* C53* C54* 174.1(17) . . ?
C53 C54 C55 111.4(4) . . ?
C53 C54 C56 111.8(4) . . ?
C55 C54 C56 108.9(3) . . ?
C53* C54* C55 108.0(6) . . ?
C56 C54* C53* 108.7(7) . . ?
C56 C54* C55 111.8(4) . . ?
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 N1 2.1198(15) . ?
Cu1 N2 2.0992(15) . ?
Cu1 N3 2.2352(16) . ?
Cu1 N4 2.0634(15) . ?
Cu1 N5 1.9333(17) . ?
O1 C5 1.364(2) . ?
O1 C8 1.426(2) . ?
O2 C6 1.402(2) . ?
O2 C9 1.389(2) . ?
O3 C20 1.366(2) . ?
O3 C23 1.432(2) . ?
O4 C21 1.399(2) . ?
O4 C24 1.407(2) . ?
O5 C35 1.367(2) . ?
O5 C38 1.434(2) . ?
O6 C36 1.401(2) . ?
O6 C39 1.400(2) . ?
N1 C15 1.498(2) . ?
N1 C46 1.486(2) . ?
N2 C30 1.486(2) . ?
N2 C48 1.488(2) . ?
N3 C45 1.490(2) . ?
N3 C50 1.481(2) . ?
N4 C47 1.485(2) . ?
N4 C49 1.488(2) . ?
N4 C51 1.483(2) . ?
N5 N6 1.254(3) . ?
N6 N7 1.135(3) . ?
C1 C2 1.527(2) . ?
C1 C33 1.519(2) . ?
C2 C3 1.395(3) . ?
C2 C7 1.411(3) . ?
C3 C4 1.404(3) . ?
C3 C16 1.526(2) . ?
C4 C5 1.386(3) . ?
C5 C6 1.399(3) . ?
C6 C7 1.373(3) . ?
C9 C10 1.387(3) . ?
C9 C14 1.392(3) . ?
C10 C11 1.385(3) . ?
C11 C12 1.400(3) . ?
C12 C13 1.390(3) . ?
C12 C15 1.507(3) . ?
C13 C14 1.394(3) . ?
C16 C17 1.523(3) . ?
C17 C18 1.402(3) . ?
C17 C22 1.407(2) . ?
C18 C19 1.400(3) . ?
C18 C31 1.522(2) . ?
C19 C20 1.384(3) . ?
C20 C21 1.399(2) . ?
C21 C22 1.380(3) . ?
C24 C25 1.377(3) . ?
C24 C29 1.376(3) . ?
C25 C26 1.395(3) . ?
C26 C27 1.394(3) . ?
C27 C28 1.387(3) . ?
C27 C30 1.513(2) . ?
C28 C29 1.392(3) . ?
C31 C32 1.527(2) . ?
C32 C33 1.395(3) . ?
C32 C37 1.400(3) . ?
C33 C34 1.406(2) . ?
C34 C35 1.388(3) . ?
C35 C36 1.398(3) . ?
C36 C37 1.380(3) . ?
C39 C40 1.389(3) . ?
C39 C44 1.392(3) . ?
C40 C41 1.391(3) . ?
C41 C42 1.395(3) . ?
C42 C43 1.388(3) . ?
C42 C45 1.514(3) . ?
C43 C44 1.394(3) . ?
C46 C47 1.516(3) . ?
C48 C49 1.514(3) . ?
C50 C51 1.512(3) . ?
S1 O7 1.4439(15) . ?
S1 O8 1.4407(17) . ?
S1 O9 1.4384(16) . ?
S1 C52 1.825(2) . ?
F1 C52 1.331(2) . ?
F2 C52 1.342(2) . ?
F3 C52 1.335(2) . ?
N8 C53 1.11(2) . ?
N8* C53* 1.19(4) . ?
C53 C54 1.469(9) . ?
C53* C54* 1.492(15) . ?
C54 C55 1.513(4) . ?
C54 C56 1.583(4) . ?
C54* C55 1.589(7) . ?
C54* C56 1.451(7) . ?
