#------------------------------------------------------------------------------
#$Date: 2025-07-06 15:12:36 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 300462 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/44/7134487.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_7134487
loop_
_publ_author_name
'Li, Yifei'
'Wang, Fenglei'
'Xiang, Shengchang'
'Fan, Xi'
'Zhang, Zhangjing'
_publ_section_title
;
 Restructuring of mortise-and-tenon frameworks at the molecular level
;
_journal_issue                   46
_journal_name_full               'Chemical Communications'
_journal_page_first              8343
_journal_page_last               8346
_journal_paper_doi               10.1039/D5CC01967B
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C24 H16 Cu2 F2 N2 O4'
_chemical_formula_sum            'C24 H16 Cu2 F2 N2 O4'
_chemical_formula_weight         561.47
_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             2024-11-26
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-11-28 deposited with the CCDC.	2025-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.220(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6320(3)
_cell_length_b                   7.8201(2)
_cell_length_c                   23.9312(4)
_cell_measurement_reflns_used    8915
_cell_measurement_temperature    199.8(3)
_cell_measurement_theta_max      72.6950
_cell_measurement_theta_min      4.3140
_cell_volume                     2175.23(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.8(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00  24.00   1.00    1.00    --  -40.32  96.00  -7.00  104
  2  ω     -2.00  80.00   1.00    1.00    --   40.32 -96.00-116.00   82
  3  ω    101.00 178.00   1.00    1.00    --  103.24  96.00  -7.00   77
  4  ω     21.00 110.00   1.00    1.00    --  103.24 -96.00-116.00   89
  5  ω   -115.00 -16.00   1.00    1.00    --  -40.32 -38.00-120.00   99
  6  ω    -34.00  65.00   1.00    1.00    --   40.32 -38.00 120.00   99
  7  ω     94.00 155.00   1.00    1.00    --  103.24 125.00-120.00   61
  8  ω     28.00 127.00   1.00    1.00    --  103.24 -77.00-120.00   99
  9  ω     75.00 177.00   1.00    1.00    --  103.24  30.00  60.00  102
 10  ω     51.00  78.00   1.00    1.00    --  103.24-125.00  90.00   27
 11  ω     61.00 126.00   1.00    1.00    --  103.24 -45.00-120.00   65
 12  ω     82.00 176.00   1.00    1.00    --  103.24  45.00 -60.00   94
;
_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      -0.0928079000
_diffrn_orient_matrix_UB_12      -0.0877205000
_diffrn_orient_matrix_UB_13      0.0342025000
_diffrn_orient_matrix_UB_21      -0.0100352000
_diffrn_orient_matrix_UB_22      0.1622036000
_diffrn_orient_matrix_UB_23      0.0359707000
_diffrn_orient_matrix_UB_31      -0.0940646000
_diffrn_orient_matrix_UB_32      0.0694671000
_diffrn_orient_matrix_UB_33      -0.0410524000
_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  0.0286
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12304
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.747
_diffrn_reflns_theta_min         3.697
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.881
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.899
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0614
_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)+(0.0526P)²+12.7646P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1643
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3946
_reflns_number_total             4220
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc01967b2.cif
_cod_data_source_block           MTF-5
_cod_depositor_comments
'Adding full bibliography for 7134486--7134487.cif.'
_cod_database_code               7134487
_shelxl_version_number           2013-2
_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   0.869
_shelx_estimated_absorpt_t_min   0.869
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00G(H00G), C00I(H00I), C00J(H00J), C00K(H00K), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00X(H00X), C00Y(H00Y)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.859
_oxdiff_exptl_absorpt_empirical_full_min 0.567
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
Cu01 Cu 0.48077(6) 0.81603(9) 0.49310(3) 0.0250(2) Uani 1 1 d . . . . .
Cu02 Cu 0.28684(6) 0.99530(9) 0.49478(3) 0.0246(2) Uani 1 1 d . . . . .
O003 O 0.4580(3) 0.8340(4) 0.41221(13) 0.0260(7) Uani 1 1 d . . . . .
O004 O 0.4564(3) 0.7906(4) 0.57246(13) 0.0269(7) Uani 1 1 d . . . . .
O005 O 0.2952(3) 0.9468(5) 0.57445(13) 0.0271(7) Uani 1 1 d . . . . .
O006 O 0.2947(3) 0.9842(5) 0.41384(14) 0.0319(8) Uani 1 1 d . . . . .
N007 N 1.1266(3) 0.1343(5) 0.49301(16) 0.0208(8) Uani 1 1 d . . . . .
F008 F 0.3738(4) 0.7724(6) 0.82901(14) 0.0681(12) Uani 1 1 d . . . . .
F009 F 0.3641(4) 0.9404(7) 0.15585(14) 0.0745(14) Uani 1 1 d . . . . .
N00A N 0.6181(3) 0.6348(5) 0.48963(16) 0.0243(8) Uani 1 1 d . . . . .
C00B C 0.9175(4) 0.3169(5) 0.49005(18) 0.0186(9) Uani 1 1 d . . . . .
C00C C 0.3751(4) 0.9105(6) 0.38919(19) 0.0226(9) Uani 1 1 d . . . . .
C00D C 0.8096(4) 0.4189(6) 0.48879(19) 0.0195(9) Uani 1 1 d . . . . .
C00E C 0.3728(4) 0.8560(6) 0.5968(2) 0.0231(9) Uani 1 1 d . . . . .
C00F C 1.0708(4) 0.1673(6) 0.53943(19) 0.0221(9) Uani 1 1 d . . . . .
H00F H 1.1033 0.1276 0.5741 0.027 Uiso 1 1 calc R U . . .
C00G C 0.9689(4) 0.2557(6) 0.53985(19) 0.0245(10) Uani 1 1 d . . . . .
H00G H 0.9331 0.2754 0.5743 0.029 Uiso 1 1 calc R U . . .
C00H C 0.3698(4) 0.9145(6) 0.32672(19) 0.0248(10) Uani 1 1 d . . . . .
C00I C 0.7692(4) 0.5014(6) 0.44103(19) 0.0258(10) Uani 1 1 d . . . . .
H00I H 0.8067 0.4851 0.4069 0.031 Uiso 1 1 calc R U . . .
C00J C 0.9755(4) 0.2786(7) 0.4417(2) 0.0285(11) Uani 1 1 d . . . . .
H00J H 0.9443 0.3137 0.4063 0.034 Uiso 1 1 calc R U . . .
C00K C 0.6748(4) 0.6071(6) 0.44270(19) 0.0261(10) Uani 1 1 d . . . . .
H00K H 0.6488 0.6627 0.4093 0.031 Uiso 1 1 calc R U . . .
C00L C 0.3690(4) 0.8254(6) 0.65839(19) 0.0256(10) Uani 1 1 d . . . . .
C00M C 0.7473(4) 0.4419(7) 0.5365(2) 0.0273(10) Uani 1 1 d . . . . .
H00M H 0.7692 0.3838 0.5701 0.033 Uiso 1 1 calc R U . . .
C00N C 1.0779(4) 0.1902(7) 0.4451(2) 0.0291(11) Uani 1 1 d . . . . .
H00N H 1.1159 0.1678 0.4115 0.035 Uiso 1 1 calc R U . . .
C00O C 0.4554(5) 0.8366(7) 0.2968(2) 0.0311(11) Uani 1 1 d . . . . .
H00O H 0.5162 0.7778 0.3163 0.037 Uiso 1 1 calc R U . . .
C00P C 0.6540(4) 0.5491(7) 0.5347(2) 0.0303(11) Uani 1 1 d . . . . .
H00P H 0.6125 0.5626 0.5679 0.036 Uiso 1 1 calc R U . . .
C00Q C 0.2830(5) 0.8963(8) 0.6892(2) 0.0366(12) Uani 1 1 d . . . . .
H00Q H 0.2229 0.9591 0.6707 0.044 Uiso 1 1 calc R U . . .
C00R C 0.4551(5) 0.7316(7) 0.6863(2) 0.0345(12) Uani 1 1 d . . . . .
H00R H 0.5139 0.6802 0.6655 0.041 Uiso 1 1 calc R U . . .
C00S C 0.2813(5) 0.9997(7) 0.2977(2) 0.0344(12) Uani 1 1 d . . . . .
H00S H 0.2221 1.0527 0.3177 0.041 Uiso 1 1 calc R U . . .
C00T C 0.4568(6) 0.7117(8) 0.7437(2) 0.0438(14) Uani 1 1 d . . . . .
H00T H 0.5156 0.6475 0.7626 0.053 Uiso 1 1 calc R U . . .
C00U C 0.4532(5) 0.8436(8) 0.2390(2) 0.0401(13) Uani 1 1 d . . . . .
H00U H 0.5111 0.7893 0.2184 0.048 Uiso 1 1 calc R U . . .
C00V C 0.3653(6) 0.9307(8) 0.2124(2) 0.0453(15) Uani 1 1 d . . . . .
C00W C 0.3709(6) 0.7875(8) 0.7723(2) 0.0454(15) Uani 1 1 d . . . . .
C00X C 0.2833(6) 0.8771(9) 0.7467(2) 0.0460(15) Uani 1 1 d . . . . .
H00X H 0.2239 0.9253 0.7678 0.055 Uiso 1 1 calc R U . . .
C00Y C 0.2788(5) 1.0080(8) 0.2401(2) 0.0436(15) Uani 1 1 d . . . . .
H00Y H 0.2183 1.0661 0.2202 0.052 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'
F F 0.0727 0.0534 '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
Cu02 Cu01 Cu01 66.80(3) . 3_676 ?
O003 Cu01 Cu01 93.17(11) . 3_676 ?
O003 Cu01 Cu02 83.93(9) . . ?
O003 Cu01 N00A 94.72(14) . . ?
O004 Cu01 Cu01 91.01(11) . 3_676 ?
O004 Cu01 Cu02 83.26(9) . . ?
O004 Cu01 O003 163.70(14) . . ?
O004 Cu01 N00A 96.20(14) . . ?
N00A Cu01 Cu01 122.96(12) . 3_676 ?
N00A Cu01 Cu02 170.23(12) . . ?
O005 Cu02 Cu01 84.37(10) . . ?
O005 Cu02 O006 165.09(15) . . ?
O005 Cu02 N007 97.35(14) . 1_465 ?
O006 Cu02 Cu01 83.59(10) . . ?
O006 Cu02 N007 94.43(14) . 1_465 ?
N007 Cu02 Cu01 177.46(11) 1_465 . ?
C00C O003 Cu01 123.2(3) . . ?
C00E O004 Cu01 123.7(3) . . ?
C00E O005 Cu02 122.5(3) . . ?
C00C O006 Cu02 123.3(3) . . ?
C00F N007 Cu02 122.0(3) . 1_645 ?
C00N N007 Cu02 121.4(3) . 1_645 ?
C00N N007 C00F 116.6(4) . . ?
C00K N00A Cu01 122.1(3) . . ?
C00P N00A Cu01 121.1(3) . . ?
C00P N00A C00K 116.8(4) . . ?
C00G C00B C00D 122.3(4) . . ?
C00J C00B C00D 122.3(4) . . ?
C00J C00B C00G 115.4(4) . . ?
O003 C00C O006 125.9(4) . . ?
O003 C00C C00H 117.0(4) . . ?
O006 C00C C00H 117.0(4) . . ?
C00I C00D C00B 121.9(4) . . ?
C00I C00D C00M 116.8(4) . . ?
C00M C00D C00B 121.3(4) . . ?
O004 C00E C00L 116.3(4) . . ?
O005 C00E O004 126.0(4) . . ?
O005 C00E C00L 117.7(4) . . ?
N007 C00F H00F 118.2 . . ?
N007 C00F C00G 123.5(4) . . ?
C00G C00F H00F 118.2 . . ?
C00B C00G H00G 119.8 . . ?
C00F C00G C00B 120.5(4) . . ?
C00F C00G H00G 119.8 . . ?
C00O C00H C00C 120.2(4) . . ?
C00S C00H C00C 120.8(4) . . ?
C00S C00H C00O 118.9(5) . . ?
C00D C00I H00I 119.9 . . ?
C00K C00I C00D 120.2(4) . . ?
C00K C00I H00I 119.9 . . ?
C00B C00J H00J 119.9 . . ?
C00N C00J C00B 120.3(4) . . ?
C00N C00J H00J 119.9 . . ?
N00A C00K C00I 122.7(4) . . ?
N00A C00K H00K 118.7 . . ?
C00I C00K H00K 118.7 . . ?
C00Q C00L C00E 120.7(4) . . ?
C00Q C00L C00R 118.6(5) . . ?
C00R C00L C00E 120.7(4) . . ?
C00D C00M H00M 120.3 . . ?
C00P C00M C00D 119.4(4) . . ?
C00P C00M H00M 120.3 . . ?
N007 C00N C00J 123.6(4) . . ?
N007 C00N H00N 118.2 . . ?
C00J C00N H00N 118.2 . . ?
C00H C00O H00O 119.6 . . ?
C00U C00O C00H 120.8(5) . . ?
C00U C00O H00O 119.6 . . ?
N00A C00P C00M 124.0(4) . . ?
N00A C00P H00P 118.0 . . ?
C00M C00P H00P 118.0 . . ?
C00L C00Q H00Q 119.6 . . ?
C00L C00Q C00X 120.8(5) . . ?
C00X C00Q H00Q 119.6 . . ?
C00L C00R H00R 119.4 . . ?
C00T C00R C00L 121.3(5) . . ?
C00T C00R H00R 119.4 . . ?
C00H C00S H00S 119.7 . . ?
C00Y C00S C00H 120.7(5) . . ?
C00Y C00S H00S 119.7 . . ?
C00R C00T H00T 121.1 . . ?
C00W C00T C00R 117.8(5) . . ?
C00W C00T H00T 121.1 . . ?
C00O C00U H00U 121.0 . . ?
C00V C00U C00O 118.1(5) . . ?
C00V C00U H00U 121.0 . . ?
F009 C00V C00U 118.2(6) . . ?
F009 C00V C00Y 118.7(6) . . ?
C00U C00V C00Y 123.1(5) . . ?
F008 C00W C00T 118.1(6) . . ?
F008 C00W C00X 118.9(6) . . ?
C00X C00W C00T 123.0(5) . . ?
C00Q C00X H00X 120.7 . . ?
C00W C00X C00Q 118.5(6) . . ?
C00W C00X H00X 120.7 . . ?
C00S C00Y H00Y 120.8 . . ?
C00V C00Y C00S 118.5(5) . . ?
C00V C00Y H00Y 120.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 Cu01 2.9286(15) 3_676 ?
Cu01 Cu02 2.6575(9) . ?
Cu01 O003 1.949(3) . ?
Cu01 O004 1.941(3) . ?
Cu01 N00A 2.140(4) . ?
Cu02 O005 1.943(3) . ?
Cu02 O006 1.945(3) . ?
Cu02 N007 2.157(3) 1_465 ?
O003 C00C 1.245(5) . ?
O004 C00E 1.261(5) . ?
O005 C00E 1.252(6) . ?
O006 C00C 1.264(5) . ?
N007 Cu02 2.157(3) 1_645 ?
N007 C00F 1.334(6) . ?
N007 C00N 1.333(6) . ?
F008 C00W 1.361(6) . ?
F009 C00V 1.354(6) . ?
N00A C00K 1.342(6) . ?
N00A C00P 1.324(6) . ?
C00B C00D 1.487(6) . ?
C00B C00G 1.397(6) . ?
C00B C00J 1.394(6) . ?
C00C C00H 1.494(6) . ?
C00D C00I 1.379(6) . ?
C00D C00M 1.388(6) . ?
C00E C00L 1.495(6) . ?
C00F H00F 0.9500 . ?
C00F C00G 1.372(6) . ?
C00G H00G 0.9500 . ?
C00H C00O 1.390(7) . ?
C00H C00S 1.389(7) . ?
C00I H00I 0.9500 . ?
C00I C00K 1.376(6) . ?
C00J H00J 0.9500 . ?
C00J C00N 1.377(6) . ?
C00K H00K 0.9500 . ?
C00L C00Q 1.382(7) . ?
C00L C00R 1.391(7) . ?
C00M H00M 0.9500 . ?
C00M C00P 1.371(7) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00O C00U 1.384(7) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00Q C00X 1.383(8) . ?
C00R H00R 0.9500 . ?
C00R C00T 1.381(7) . ?
C00S H00S 0.9500 . ?
C00S C00Y 1.378(7) . ?
C00T H00T 0.9500 . ?
C00T C00W 1.368(9) . ?
C00U H00U 0.9500 . ?
C00U C00V 1.365(9) . ?
C00V C00Y 1.368(9) . ?
C00W C00X 1.363(9) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 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
Cu01 O003 C00C O006 -0.9(7) . . . . ?
Cu01 O003 C00C C00H 179.6(3) . . . . ?
Cu01 O004 C00E O005 -0.9(7) . . . . ?
Cu01 O004 C00E C00L -179.0(3) . . . . ?
Cu01 N00A C00K C00I 174.6(4) . . . . ?
Cu01 N00A C00P C00M -174.4(4) . . . . ?
Cu02 O005 C00E O004 2.9(7) . . . . ?
Cu02 O005 C00E C00L -179.0(3) . . . . ?
Cu02 O006 C00C O003 1.1(7) . . . . ?
Cu02 O006 C00C C00H -179.4(3) . . . . ?
Cu02 N007 C00F C00G 179.8(4) 1_645 . . . ?
Cu02 N007 C00N C00J 179.7(4) 1_645 . . . ?
O003 C00C C00H C00O -0.6(7) . . . . ?
O003 C00C C00H C00S -178.8(5) . . . . ?
O004 C00E C00L C00Q 177.8(5) . . . . ?
O004 C00E C00L C00R 0.9(7) . . . . ?
O005 C00E C00L C00Q -0.4(7) . . . . ?
O005 C00E C00L C00R -177.3(5) . . . . ?
O006 C00C C00H C00O 179.8(5) . . . . ?
O006 C00C C00H C00S 1.6(7) . . . . ?
N007 C00F C00G C00B 0.0(8) . . . . ?
F008 C00W C00X C00Q 178.0(6) . . . . ?
F009 C00V C00Y C00S -179.1(6) . . . . ?
C00B C00D C00I C00K -174.1(4) . . . . ?
C00B C00D C00M C00P 174.3(5) . . . . ?
C00B C00J C00N N007 1.0(9) . . . . ?
C00C C00H C00O C00U -178.1(5) . . . . ?
C00C C00H C00S C00Y 177.8(5) . . . . ?
C00D C00B C00G C00F -177.6(4) . . . . ?
C00D C00B C00J C00N 177.1(5) . . . . ?
C00D C00I C00K N00A -0.2(8) . . . . ?
C00D C00M C00P N00A -0.1(9) . . . . ?
C00E C00L C00Q C00X -175.9(5) . . . . ?
C00E C00L C00R C00T 175.7(5) . . . . ?
C00F N007 C00N C00J 0.3(8) . . . . ?
C00G C00B C00D C00I 169.6(5) . . . . ?
C00G C00B C00D C00M -7.5(7) . . . . ?
C00G C00B C00J C00N -1.7(7) . . . . ?
C00H C00O C00U C00V 0.7(9) . . . . ?
C00H C00S C00Y C00V -0.1(9) . . . . ?
C00I C00D C00M C00P -3.0(7) . . . . ?
C00J C00B C00D C00I -9.1(7) . . . . ?
C00J C00B C00D C00M 173.8(5) . . . . ?
C00J C00B C00G C00F 1.2(7) . . . . ?
C00K N00A C00P C00M 3.1(8) . . . . ?
C00L C00Q C00X C00W 0.4(10) . . . . ?
C00L C00R C00T C00W -0.1(9) . . . . ?
C00M C00D C00I C00K 3.1(7) . . . . ?
C00N N007 C00F C00G -0.8(7) . . . . ?
C00O C00H C00S C00Y -0.4(8) . . . . ?
C00O C00U C00V F009 178.8(6) . . . . ?
C00O C00U C00V C00Y -1.3(10) . . . . ?
C00P N00A C00K C00I -2.9(8) . . . . ?
C00Q C00L C00R C00T -1.2(8) . . . . ?
C00R C00L C00Q C00X 1.0(9) . . . . ?
C00R C00T C00W F008 -178.2(6) . . . . ?
C00R C00T C00W C00X 1.6(10) . . . . ?
C00S C00H C00O C00U 0.1(8) . . . . ?
C00T C00W C00X C00Q -1.8(10) . . . . ?
C00U C00V C00Y C00S 1.0(10) . . . . ?
