#------------------------------------------------------------------------------
#$Date: 2025-07-06 16:17:34 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 300608 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/41/1574114.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_1574114
loop_
_publ_author_name
'Zhang, Hong-Jin'
'Chen, Zong-Ren'
'Xu, Ji-Tong'
'Ye, Jia-Wen'
'Chen, Ling'
'Chen, Xiao-Ming'
_publ_section_title
;
 CO2-enhanced TADF of an ultra-stable Cu(i) cluster via guest--host π--π
 interaction
;
_journal_issue                   16
_journal_name_full               'Chemical Science'
_journal_page_first              6872
_journal_page_last               6878
_journal_paper_doi               10.1039/D4SC07949C
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C36 H28 Cu I O P2, 2(C2 H3 N)'
_chemical_formula_sum            'C40 H34 Cu I N2 O P2'
_chemical_formula_weight         811.07
_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             2024-09-18
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-24 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.536(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3463(5)
_cell_length_b                   20.2060(4)
_cell_length_c                   14.7519(5)
_cell_measurement_reflns_used    16813
_cell_measurement_temperature    150.00(11)
_cell_measurement_theta_max      77.4510
_cell_measurement_theta_min      3.9770
_cell_volume                     3559.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (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      150.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     96.00 123.00   0.50    1.12    --  108.40  57.00 -90.00   54
  2  ω    137.00 170.00   0.50    1.12    --  108.40  57.00 -90.00   66
  3  ω     90.00 155.00   0.50    1.12    --  108.40 134.00-172.00  130
  4  ω    101.00 170.00   0.50    1.12    --  108.40  38.00-180.00  138
  5  ω    -25.00  20.00   0.50    0.28    --  -50.28  19.00  30.00   90
  6  ω    -26.00  14.00   0.50    0.28    --  -50.28  19.00 -30.00   80
  7  ω    -54.00 -28.00   0.50    1.12    --  -90.00  57.00   0.00   52
  8  ω   -103.00 -18.00   0.50    1.12    --  -90.00  77.00-150.00  170
  9  ω    -22.00   4.00   0.50    0.28    --  -50.28  19.00-180.00   52
 10  ω    -93.00 -46.00   0.50    0.28    --  -50.28 134.00-172.00   94
 11  ω    -87.00 -62.00   0.50    0.28    --  -50.28 136.00   5.00   50
 12  ω    -81.00 -56.00   0.50    1.12    --  -90.00 136.00   5.00   50
 13  ω   -117.00 -91.00   0.50    0.28    --  -50.28-136.00 -58.00   52
 14  ω   -137.00-112.00   0.50    1.12    --  -90.00-136.00 -58.00   50
 15  ω   -160.00 -82.00   0.50    1.12    --  -90.00 -38.00   0.00  156
 16  ω   -118.00 -90.00   0.50    1.12    --  -90.00-134.00 120.00   56
 17  ω   -113.00 -68.00   0.50    0.28    --  -50.28-134.00 120.00   90
 18  ω   -122.00 -73.00   0.50    0.28    --  -50.28-125.00 150.00   98
 19  ω     37.00  62.00   0.50    1.12    --  108.40 -57.00 120.00   50
 20  ω     37.00  62.00   0.50    1.12    --  108.40 -57.00  60.00   50
 21  ω     43.00  93.00   0.50    1.12    --  108.40 -77.00 120.00  100
 22  ω     87.00 118.00   0.50    1.12    --  108.40-134.00 120.00   62
 23  ω     51.00  76.00   0.50    0.28    --   50.28-134.00 120.00   50
 24  ω     49.00  96.00   0.50    1.12    --  108.40 -99.00  30.00   94
 25  ω     46.00  77.50   0.50    1.12    --  108.40 -99.00   0.00   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0014641000
_diffrn_orient_matrix_UB_12      -0.0051206000
_diffrn_orient_matrix_UB_13      0.1047636000
_diffrn_orient_matrix_UB_21      -0.1275195000
_diffrn_orient_matrix_UB_22      -0.0117621000
_diffrn_orient_matrix_UB_23      -0.0513834000
_diffrn_orient_matrix_UB_31      0.0198013000
_diffrn_orient_matrix_UB_32      -0.0751475000
_diffrn_orient_matrix_UB_33      0.0008424000
_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  0.0486
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24181
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         4.001
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.788
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.256
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         6128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0563P)²+3.0827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5639
_reflns_number_total             6128
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc07949c3.cif
_cod_data_source_block           exp_8760_auto
_cod_depositor_comments
'Adding full bibliography for 1574113--1574118.cif.'
_cod_database_code               1574114
_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   0.844
_shelx_estimated_absorpt_t_min   0.778
_reflns_odcompleteness_completeness 97.09
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 Aromatic/amide H refined with riding coordinates:
 C007(H007), C008(H008), C00A(H00A), C00D(H00D), C00F(H00F), C00H(H00H),
 C00I(H00I), C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014), C015(H015), C016(H016)
2.b Idealised Me refined as rotating group:
 C018(H01A,H01B,H01C), C01B(H01D,H01E,H01F)
;
_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 1.767
_oxdiff_exptl_absorpt_empirical_full_min 0.673
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
I001 I 0.48317(2) 0.58833(2) 0.43659(2) 0.02256(9) Uani 1 1 d . . . . .
Cu00 Cu 0.53906(4) 0.46260(2) 0.40776(3) 0.02096(13) Uani 1 1 d . . . . .
P003 P 0.72373(7) 0.47075(4) 0.44266(6) 0.01971(18) Uani 1 1 d . . . . .
P004 P 0.43793(7) 0.41251(4) 0.25561(6) 0.02029(19) Uani 1 1 d . . . . .
O005 O 0.6473(2) 0.33925(11) 0.33564(17) 0.0251(5) Uani 1 1 d . . . . .
C006 C 0.7437(3) 0.51219(16) 0.3411(2) 0.0219(7) Uani 1 1 d . . . . .
C007 C 0.8795(3) 0.53462(19) 0.7356(3) 0.0310(8) Uani 1 1 d . . . . .
H007 H 0.884205 0.520095 0.798613 0.037 Uiso 1 1 calc R U . . .
C008 C 0.3090(3) 0.32775(17) 0.3073(3) 0.0275(7) Uani 1 1 d . . . . .
H008 H 0.301292 0.365011 0.342935 0.033 Uiso 1 1 calc R U . . .
C009 C 0.8105(3) 0.51925(16) 0.5556(2) 0.0231(7) Uani 1 1 d . . . . .
C00A C 0.8150(3) 0.49941(18) 0.6483(3) 0.0270(7) Uani 1 1 d . . . . .
H00A H 0.773735 0.461829 0.651252 0.032 Uiso 1 1 calc R U . . .
C00B C 0.3763(3) 0.33188(16) 0.2581(2) 0.0241(7) Uani 1 1 d . . . . .
C00C C 0.3177(3) 0.45626(16) 0.1576(2) 0.0246(7) Uani 1 1 d . . . . .
C00D C 0.1394(3) 0.45822(19) 0.0089(3) 0.0309(8) Uani 1 1 d . . . . .
H00D H 0.078084 0.435150 -0.042030 0.037 Uiso 1 1 calc R U . . .
C00E C 0.5228(3) 0.39636(16) 0.1886(2) 0.0237(7) Uani 1 1 d . . . . .
C00F C 0.8695(3) 0.57530(17) 0.5527(3) 0.0280(7) Uani 1 1 d . . . . .
H00F H 0.866727 0.589325 0.490200 0.034 Uiso 1 1 calc R U . . .
C00G C 0.6249(3) 0.36349(16) 0.2401(2) 0.0244(7) Uani 1 1 d . . . . .
C00H C 0.8310(3) 0.49798(18) 0.3173(3) 0.0286(7) Uani 1 1 d . . . . .
H00H H 0.884500 0.465159 0.354881 0.034 Uiso 1 1 calc R U . . .
C00I C 0.4965(3) 0.41994(17) 0.0911(3) 0.0276(8) Uani 1 1 d . . . . .
H00I H 0.427181 0.441976 0.053610 0.033 Uiso 1 1 calc R U . . .
C00J C 0.7599(3) 0.33786(16) 0.4081(3) 0.0246(7) Uani 1 1 d . . . . .
C00K C 0.3190(3) 0.52490(17) 0.1573(2) 0.0265(7) Uani 1 1 d . . . . .
H00K H 0.380339 0.548140 0.207950 0.032 Uiso 1 1 calc R U . . .
C00L C 0.8082(3) 0.39462(17) 0.4648(2) 0.0231(7) Uani 1 1 d . . . . .
C00M C 0.1410(3) 0.52638(19) 0.0091(3) 0.0318(8) Uani 1 1 d . . . . .
H00M H 0.080541 0.550315 -0.041389 0.038 Uiso 1 1 calc R U . . .
C00N C 0.2529(3) 0.26945(19) 0.3047(3) 0.0334(8) Uani 1 1 d . . . . .
H00N H 0.205715 0.267185 0.337405 0.040 Uiso 1 1 calc R U . . .
C00O C 0.9325(3) 0.61103(19) 0.6408(3) 0.0332(8) Uani 1 1 d . . . . .
H00O H 0.972333 0.649349 0.638032 0.040 Uiso 1 1 calc R U . . .
C00P C 0.3895(4) 0.27631(17) 0.2085(3) 0.0331(8) Uani 1 1 d . . . . .
H00P H 0.435866 0.278445 0.174950 0.040 Uiso 1 1 calc R U . . .
C00Q C 0.2270(3) 0.42327(18) 0.0830(3) 0.0275(8) Uani 1 1 d . . . . .
H00Q H 0.225107 0.376274 0.082719 0.033 Uiso 1 1 calc R U . . .
C00R C 0.9287(3) 0.27596(19) 0.4974(3) 0.0350(9) Uani 1 1 d . . . . .
H00R H 0.969618 0.235842 0.508337 0.042 Uiso 1 1 calc R U . . .
C00S C 0.9372(3) 0.59076(18) 0.7322(3) 0.0333(9) Uani 1 1 d . . . . .
H00S H 0.979845 0.615203 0.792302 0.040 Uiso 1 1 calc R U . . .
C00T C 0.9189(3) 0.38974(18) 0.5389(3) 0.0278(7) Uani 1 1 d . . . . .
H00T H 0.954096 0.427294 0.579341 0.033 Uiso 1 1 calc R U . . .
N00U N 0.4588(4) 0.1800(2) 0.5408(3) 0.0636(12) Uani 1 1 d . . . . .
C00V C 0.6670(3) 0.56014(19) 0.2851(3) 0.0320(8) Uani 1 1 d . . . . .
H00V H 0.605742 0.569988 0.299154 0.038 Uiso 1 1 calc R U . . .
C00W C 0.9788(3) 0.33101(19) 0.5547(3) 0.0320(8) Uani 1 1 d . . . . .
H00W H 1.054362 0.328899 0.605231 0.038 Uiso 1 1 calc R U . . .
C00X C 0.6981(3) 0.35484(18) 0.1979(3) 0.0318(8) Uani 1 1 d . . . . .
H00X H 0.766994 0.332156 0.234372 0.038 Uiso 1 1 calc R U . . .
C00Y C 0.2305(3) 0.55985(19) 0.0827(3) 0.0322(8) Uani 1 1 d . . . . .
H00Y H 0.231760 0.606854 0.082518 0.039 Uiso 1 1 calc R U . . .
C00Z C 0.8183(3) 0.27910(18) 0.4234(3) 0.0327(8) Uani 1 1 d . . . . .
H00Z H 0.783229 0.241218 0.383740 0.039 Uiso 1 1 calc R U . . .
C010 C 0.7654(4) 0.57913(19) 0.1849(3) 0.0348(9) Uani 1 1 d . . . . .
H010 H 0.772254 0.601827 0.131522 0.042 Uiso 1 1 calc R U . . .
C011 C 0.6699(4) 0.37963(19) 0.1018(3) 0.0359(9) Uani 1 1 d . . . . .
H011 H 0.720225 0.374388 0.072766 0.043 Uiso 1 1 calc R U . . .
C012 C 0.2655(4) 0.21459(19) 0.2546(3) 0.0362(9) Uani 1 1 d . . . . .
H012 H 0.226384 0.174819 0.252204 0.043 Uiso 1 1 calc R U . . .
C013 C 0.5696(4) 0.41176(18) 0.0483(3) 0.0351(9) Uani 1 1 d . . . . .
H013 H 0.550384 0.428288 -0.017717 0.042 Uiso 1 1 calc R U . . .
C014 C 0.8412(4) 0.53113(19) 0.2394(3) 0.0359(9) Uani 1 1 d . . . . .
H014 H 0.901089 0.520529 0.223772 0.043 Uiso 1 1 calc R U . . .
C015 C 0.6789(4) 0.59390(19) 0.2088(3) 0.0380(10) Uani 1 1 d . . . . .
H015 H 0.626906 0.627662 0.172359 0.046 Uiso 1 1 calc R U . . .
C016 C 0.3348(4) 0.21782(19) 0.2082(3) 0.0403(10) Uani 1 1 d . . . . .
H016 H 0.345245 0.179711 0.175651 0.048 Uiso 1 1 calc R U . . .
C017 C 0.5135(4) 0.2075(2) 0.5109(3) 0.0454(11) Uani 1 1 d . . . . .
C018 C 0.5797(5) 0.2414(2) 0.4721(4) 0.0534(12) Uani 1 1 d . . . . .
H01A H 0.574206 0.218641 0.411430 0.080 Uiso 1 1 calc R U . . .
H01B H 0.658034 0.242076 0.523636 0.080 Uiso 1 1 calc R U . . .
H01C H 0.552460 0.286936 0.454679 0.080 Uiso 1 1 calc R U . . .
C019 C 0.6048(7) 0.7259(3) 0.3114(7) 0.083(2) Uani 1 1 d . . . . .
N01A N 0.5337(8) 0.7309(4) 0.2283(7) 0.126(3) Uani 1 1 d . . . . .
C01B C 0.6920(7) 0.7175(3) 0.4099(8) 0.100(3) Uani 1 1 d . . . . .
H01D H 0.763952 0.716253 0.407024 0.150 Uiso 1 1 calc R U . . .
H01E H 0.681069 0.675837 0.438357 0.150 Uiso 1 1 calc R U . . .
H01F H 0.691726 0.754442 0.452763 0.150 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'
I I -0.3257 6.8362 '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'
P P 0.2955 0.4335 '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
Cu00 I001 Cu00 85.293(15) 3_666 . ?
I001 Cu00 I001 94.709(15) 3_666 . ?
P003 Cu00 I001 111.05(3) . 3_666 ?
P003 Cu00 I001 103.86(3) . . ?
P004 Cu00 I001 118.95(3) . . ?
P004 Cu00 I001 115.79(3) . 3_666 ?
P004 Cu00 P003 111.02(4) . . ?
C006 P003 Cu00 112.55(11) . . ?
C006 P003 C00L 102.96(15) . . ?
C009 P003 Cu00 115.03(12) . . ?
C009 P003 C006 103.60(15) . . ?
C009 P003 C00L 101.35(15) . . ?
C00L P003 Cu00 119.38(12) . . ?
C00B P004 Cu00 116.73(11) . . ?
C00B P004 C00C 101.64(16) . . ?
C00B P004 C00E 104.05(16) . . ?
C00C P004 Cu00 119.15(11) . . ?
C00E P004 Cu00 111.94(11) . . ?
C00E P004 C00C 101.17(16) . . ?
C00G O005 C00J 116.8(3) . . ?
C00H C006 P003 123.7(3) . . ?
C00V C006 P003 117.9(3) . . ?
C00V C006 C00H 118.4(3) . . ?
C00A C007 H007 119.6 . . ?
C00A C007 C00S 120.9(3) . . ?
C00S C007 H007 119.6 . . ?
C00B C008 H008 119.8 . . ?
C00N C008 H008 119.8 . . ?
C00N C008 C00B 120.3(3) . . ?
C00A C009 P003 118.0(3) . . ?
C00F C009 P003 123.0(3) . . ?
C00F C009 C00A 119.1(3) . . ?
C007 C00A C009 119.9(3) . . ?
C007 C00A H00A 120.1 . . ?
C009 C00A H00A 120.1 . . ?
C008 C00B P004 117.7(3) . . ?
C008 C00B C00P 119.3(3) . . ?
C00P C00B P004 122.9(3) . . ?
C00K C00C P004 118.4(3) . . ?
C00K C00C C00Q 119.0(3) . . ?
C00Q C00C P004 122.6(3) . . ?
C00M C00D H00D 119.9 . . ?
C00M C00D C00Q 120.1(3) . . ?
C00Q C00D H00D 119.9 . . ?
C00G C00E P004 118.6(2) . . ?
C00G C00E C00I 117.1(3) . . ?
C00I C00E P004 124.0(3) . . ?
C009 C00F H00F 119.7 . . ?
C009 C00F C00O 120.5(3) . . ?
C00O C00F H00F 119.7 . . ?
O005 C00G C00E 115.7(3) . . ?
C00X C00G O005 122.4(3) . . ?
C00X C00G C00E 121.9(3) . . ?
C006 C00H H00H 119.6 . . ?
C014 C00H C006 120.8(3) . . ?
C014 C00H H00H 119.6 . . ?
C00E C00I H00I 119.3 . . ?
C013 C00I C00E 121.4(4) . . ?
C013 C00I H00I 119.3 . . ?
C00L C00J O005 119.4(3) . . ?
C00Z C00J O005 118.4(3) . . ?
C00Z C00J C00L 122.1(3) . . ?
C00C C00K H00K 119.9 . . ?
C00C C00K C00Y 120.1(3) . . ?
C00Y C00K H00K 119.9 . . ?
C00J C00L P003 119.7(3) . . ?
C00T C00L P003 123.1(3) . . ?
C00T C00L C00J 117.1(3) . . ?
C00D C00M H00M 120.0 . . ?
C00D C00M C00Y 119.9(3) . . ?
C00Y C00M H00M 120.0 . . ?
C008 C00N H00N 119.9 . . ?
C012 C00N C008 120.1(4) . . ?
C012 C00N H00N 119.9 . . ?
C00F C00O H00O 120.0 . . ?
C00S C00O C00F 120.1(4) . . ?
C00S C00O H00O 120.0 . . ?
C00B C00P H00P 120.1 . . ?
C016 C00P C00B 119.9(4) . . ?
C016 C00P H00P 120.1 . . ?
C00C C00Q H00Q 119.7 . . ?
C00D C00Q C00C 120.7(3) . . ?
C00D C00Q H00Q 119.7 . . ?
C00W C00R H00R 120.0 . . ?
C00W C00R C00Z 120.0(3) . . ?
C00Z C00R H00R 120.0 . . ?
C007 C00S H00S 120.2 . . ?
C00O C00S C007 119.6(3) . . ?
C00O C00S H00S 120.2 . . ?
C00L C00T H00T 119.3 . . ?
C00W C00T C00L 121.4(3) . . ?
C00W C00T H00T 119.3 . . ?
C006 C00V H00V 119.8 . . ?
C006 C00V C015 120.5(4) . . ?
C015 C00V H00V 119.8 . . ?
C00R C00W C00T 120.1(4) . . ?
C00R C00W H00W 120.0 . . ?
C00T C00W H00W 120.0 . . ?
C00G C00X H00X 120.3 . . ?
C00G C00X C011 119.3(4) . . ?
C011 C00X H00X 120.3 . . ?
C00K C00Y H00Y 119.9 . . ?
C00M C00Y C00K 120.2(3) . . ?
C00M C00Y H00Y 119.9 . . ?
C00J C00Z C00R 119.4(4) . . ?
C00J C00Z H00Z 120.3 . . ?
C00R C00Z H00Z 120.3 . . ?
C014 C010 H010 120.5 . . ?
C014 C010 C015 118.9(3) . . ?
C015 C010 H010 120.5 . . ?
C00X C011 H011 119.8 . . ?
C013 C011 C00X 120.5(4) . . ?
C013 C011 H011 119.8 . . ?
C00N C012 H012 120.1 . . ?
C016 C012 C00N 119.8(3) . . ?
C016 C012 H012 120.1 . . ?
C00I C013 H013 120.1 . . ?
C011 C013 C00I 119.8(4) . . ?
C011 C013 H013 120.1 . . ?
C00H C014 H014 119.8 . . ?
C010 C014 C00H 120.5(4) . . ?
C010 C014 H014 119.8 . . ?
C00V C015 H015 119.6 . . ?
C010 C015 C00V 120.9(4) . . ?
C010 C015 H015 119.6 . . ?
C00P C016 H016 119.7 . . ?
C012 C016 C00P 120.6(4) . . ?
C012 C016 H016 119.7 . . ?
N00U C017 C018 179.1(5) . . ?
C017 C018 H01A 109.5 . . ?
C017 C018 H01B 109.5 . . ?
C017 C018 H01C 109.5 . . ?
H01A C018 H01B 109.5 . . ?
H01A C018 H01C 109.5 . . ?
H01B C018 H01C 109.5 . . ?
N01A C019 C01B 177.5(8) . . ?
C019 C01B H01D 109.5 . . ?
C019 C01B H01E 109.5 . . ?
C019 C01B H01F 109.5 . . ?
H01D C01B H01E 109.5 . . ?
H01D C01B H01F 109.5 . . ?
H01E C01B H01F 109.5 . . ?
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
I001 Cu00 2.6511(5) 3_666 ?
I001 Cu00 2.7341(5) . ?
Cu00 P003 2.2875(10) . ?
Cu00 P004 2.2753(9) . ?
P003 C006 1.837(3) . ?
P003 C009 1.832(3) . ?
P003 C00L 1.848(3) . ?
P004 C00B 1.832(3) . ?
P004 C00C 1.837(3) . ?
P004 C00E 1.836(4) . ?
O005 C00G 1.393(4) . ?
O005 C00J 1.402(4) . ?
C006 C00H 1.389(5) . ?
C006 C00V 1.383(5) . ?
C007 H007 0.9500 . ?
C007 C00A 1.384(5) . ?
C007 C00S 1.385(6) . ?
C008 H008 0.9500 . ?
C008 C00B 1.388(5) . ?
C008 C00N 1.387(5) . ?
C009 C00A 1.400(5) . ?
C009 C00F 1.391(5) . ?
C00A H00A 0.9500 . ?
C00B C00P 1.393(5) . ?
C00C C00K 1.387(5) . ?
C00C C00Q 1.390(5) . ?
C00D H00D 0.9500 . ?
C00D C00M 1.377(5) . ?
C00D C00Q 1.385(5) . ?
C00E C00G 1.396(5) . ?
C00E C00I 1.402(5) . ?
C00F H00F 0.9500 . ?
C00F C00O 1.392(5) . ?
C00G C00X 1.384(5) . ?
C00H H00H 0.9500 . ?
C00H C014 1.388(5) . ?
C00I H00I 0.9500 . ?
C00I C013 1.389(6) . ?
C00J C00L 1.396(5) . ?
C00J C00Z 1.382(5) . ?
C00K H00K 0.9500 . ?
C00K C00Y 1.394(5) . ?
C00L C00T 1.394(5) . ?
C00M H00M 0.9500 . ?
C00M C00Y 1.380(6) . ?
C00N H00N 0.9500 . ?
C00N C012 1.384(6) . ?
C00O H00O 0.9500 . ?
C00O C00S 1.384(6) . ?
C00P H00P 0.9500 . ?
C00P C016 1.388(6) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00R C00W 1.377(6) . ?
C00R C00Z 1.389(6) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00T C00W 1.391(5) . ?
N00U C017 1.151(7) . ?
C00V H00V 0.9500 . ?
C00V C015 1.385(5) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C011 1.387(5) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C010 C014 1.373(6) . ?
C010 C015 1.382(6) . ?
C011 H011 0.9500 . ?
C011 C013 1.376(6) . ?
C012 H012 0.9500 . ?
C012 C016 1.377(6) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C017 C018 1.424(8) . ?
C018 H01A 0.9800 . ?
C018 H01B 0.9800 . ?
C018 H01C 0.9800 . ?
C019 N01A 1.172(11) . ?
C019 C01B 1.408(12) . ?
C01B H01D 0.9800 . ?
C01B H01E 0.9800 . ?
C01B H01F 0.9800 . ?
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
Cu00 P003 C006 C00H -148.8(3) . . . . ?
Cu00 P003 C006 C00V 31.1(3) . . . . ?
Cu00 P003 C009 C00A 57.7(3) . . . . ?
Cu00 P003 C009 C00F -120.8(3) . . . . ?
Cu00 P003 C00L C00J 37.5(3) . . . . ?
Cu00 P003 C00L C00T -140.3(3) . . . . ?
Cu00 P004 C00B C008 54.3(3) . . . . ?
Cu00 P004 C00B C00P -129.2(3) . . . . ?
Cu00 P004 C00C C00K 28.3(3) . . . . ?
Cu00 P004 C00C C00Q -153.0(3) . . . . ?
Cu00 P004 C00E C00G 51.4(3) . . . . ?
Cu00 P004 C00E C00I -122.9(3) . . . . ?
P003 C006 C00H C014 179.9(3) . . . . ?
P003 C006 C00V C015 178.8(3) . . . . ?
P003 C009 C00A C007 180.0(3) . . . . ?
P003 C009 C00F C00O 178.8(3) . . . . ?
P003 C00L C00T C00W 178.5(3) . . . . ?
P004 C00B C00P C016 -176.0(3) . . . . ?
P004 C00C C00K C00Y 178.5(3) . . . . ?
P004 C00C C00Q C00D -178.4(3) . . . . ?
P004 C00E C00G O005 6.9(4) . . . . ?
P004 C00E C00G C00X -174.0(3) . . . . ?
P004 C00E C00I C013 173.5(3) . . . . ?
O005 C00G C00X C011 179.3(3) . . . . ?
O005 C00J C00L P003 -0.6(4) . . . . ?
O005 C00J C00L C00T 177.3(3) . . . . ?
O005 C00J C00Z C00R -177.7(3) . . . . ?
C006 P003 C009 C00A -179.1(3) . . . . ?
C006 P003 C009 C00F 2.5(3) . . . . ?
C006 P003 C00L C00J -88.0(3) . . . . ?
C006 P003 C00L C00T 94.2(3) . . . . ?
C006 C00H C014 C010 0.6(6) . . . . ?
C006 C00V C015 C010 1.9(6) . . . . ?
C008 C00B C00P C016 0.5(6) . . . . ?
C008 C00N C012 C016 0.7(6) . . . . ?
C009 P003 C006 C00H 86.4(3) . . . . ?
C009 P003 C006 C00V -93.8(3) . . . . ?
C009 P003 C00L C00J 165.0(3) . . . . ?
C009 P003 C00L C00T -12.8(3) . . . . ?
C009 C00F C00O C00S 0.2(6) . . . . ?
C00A C007 C00S C00O -1.5(6) . . . . ?
C00A C009 C00F C00O 0.3(5) . . . . ?
C00B P004 C00C C00K 158.1(3) . . . . ?
C00B P004 C00C C00Q -23.1(3) . . . . ?
C00B P004 C00E C00G -75.6(3) . . . . ?
C00B P004 C00E C00I 110.2(3) . . . . ?
C00B C008 C00N C012 1.3(6) . . . . ?
C00B C00P C016 C012 1.4(6) . . . . ?
C00C P004 C00B C008 -77.0(3) . . . . ?
C00C P004 C00B C00P 99.5(3) . . . . ?
C00C P004 C00E C00G 179.3(3) . . . . ?
C00C P004 C00E C00I 5.0(3) . . . . ?
C00C C00K C00Y C00M 0.2(6) . . . . ?
C00D C00M C00Y C00K -0.4(6) . . . . ?
C00E P004 C00B C008 178.2(3) . . . . ?
C00E P004 C00B C00P -5.3(3) . . . . ?
C00E P004 C00C C00K -94.8(3) . . . . ?
C00E P004 C00C C00Q 83.9(3) . . . . ?
C00E C00G C00X C011 0.2(5) . . . . ?
C00E C00I C013 C011 0.3(6) . . . . ?
C00F C009 C00A C007 -1.5(5) . . . . ?
C00F C00O C00S C007 0.4(6) . . . . ?
C00G O005 C00J C00L 84.8(4) . . . . ?
C00G O005 C00J C00Z -97.6(4) . . . . ?
C00G C00E C00I C013 -0.9(5) . . . . ?
C00G C00X C011 C013 -0.8(6) . . . . ?
C00H C006 C00V C015 -1.3(6) . . . . ?
C00I C00E C00G O005 -178.5(3) . . . . ?
C00I C00E C00G C00X 0.6(5) . . . . ?
C00J O005 C00G C00E -147.9(3) . . . . ?
C00J O005 C00G C00X 33.0(4) . . . . ?
C00J C00L C00T C00W 0.6(5) . . . . ?
C00K C00C C00Q C00D 0.4(5) . . . . ?
C00L P003 C006 C00H -18.9(3) . . . . ?
C00L P003 C006 C00V 160.9(3) . . . . ?
C00L P003 C009 C00A -72.6(3) . . . . ?
C00L P003 C009 C00F 109.0(3) . . . . ?
C00L C00J C00Z C00R -0.1(5) . . . . ?
C00L C00T C00W C00R -0.6(5) . . . . ?
C00M C00D C00Q C00C -0.5(6) . . . . ?
C00N C008 C00B P004 174.8(3) . . . . ?
C00N C008 C00B C00P -1.8(5) . . . . ?
C00N C012 C016 C00P -2.0(6) . . . . ?
C00Q C00C C00K C00Y -0.2(5) . . . . ?
C00Q C00D C00M C00Y 0.5(6) . . . . ?
C00S C007 C00A C009 2.1(5) . . . . ?
C00V C006 C00H C014 0.1(5) . . . . ?
C00W C00R C00Z C00J 0.2(5) . . . . ?
C00X C011 C013 C00I 0.6(6) . . . . ?
C00Z C00J C00L P003 -178.2(3) . . . . ?
C00Z C00J C00L C00T -0.3(5) . . . . ?
C00Z C00R C00W C00T 0.1(5) . . . . ?
C014 C010 C015 C00V -1.3(7) . . . . ?
C015 C010 C014 C00H 0.0(6) . . . . ?
