#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:20:17 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290192 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/50/7715043.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_7715043
loop_
_publ_author_name
'Sharma, Mitu'
'Perkins, Amanda M.'
'Awoyemi, Raymond Femi'
'Schmittou, Allison N.'
'Raju, Selvam'
'Pierce, Brad S.'
'Donnadieu, Bruno'
'Wipf, David O.'
'Stokes, Sean L.'
'Emerson, Joseph P.'
_publ_section_title
;
 Three water-soluble copper(II) N-heterocyclic carbene complexes:
 toward copper-catalyzed ketone reduction under sustainable conditions.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3180
_journal_page_last               3190
_journal_paper_doi               10.1039/d3dt03406b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C24 H27 Cu F6 N4 O3 P'
_chemical_formula_sum            'C24 H27 Cu F6 N4 O3 P'
_chemical_formula_weight         628.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-15 deposited with the CCDC.	2023-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                111.242(6)
_cell_angle_beta                 103.332(6)
_cell_angle_gamma                96.766(5)
_cell_formula_units_Z            2
_cell_length_a                   9.4890(14)
_cell_length_b                   10.9068(16)
_cell_length_c                   14.481(2)
_cell_measurement_reflns_used    1302
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      68.241
_cell_measurement_theta_min      3.427
_cell_volume                     1325.3(3)
_computing_cell_refinement       'APEX4 v2021.4.0'
_computing_data_collection       'APEX4 v2021.4.0'
_computing_data_reduction        'Saint, APEX4 v2021.4.0.'
_computing_molecular_graphics    'Mercury V.4.2.0,POV-Ray v 3.7'
_computing_publication_material  'APEX4 v2021.4.0'
_computing_structure_refinement  SHELXTL-2018/3
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker AXS D8 Venture  '
_diffrn_measurement_method       'profile data from θ/2θ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29336
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.241
_diffrn_reflns_theta_min         3.427
_exptl_absorpt_coefficient_mu    2.432
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.636
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.107
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0026(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         4812
_refine_ls_number_restraints     183
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0322P)²+1.3940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0944
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4349
_reflns_number_total             4812
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03406b2.cif
_cod_data_source_block           cu_c_jm_001
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7715042--7715043.cif.
;
_cod_database_code               7715043
_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_min   0.307
_shelx_estimated_absorpt_t_max   0.781
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Cu Cu 0.50974(4) 0.23824(3) 0.15753(2) 0.03451(13) Uani 1 1 d . . . . .
N1 N 0.6944(2) 0.1813(2) 0.22635(15) 0.0362(4) Uani 1 1 d . . . . .
N2 N 0.3143(2) 0.2917(2) 0.09503(15) 0.0399(5) Uani 1 1 d . . . . .
N3 N 0.4834(2) 0.22838(19) 0.35155(14) 0.0325(4) Uani 1 1 d . . . . .
N4 N 0.3756(2) 0.37723(19) 0.31818(15) 0.0337(4) Uani 1 1 d . . . . .
C1 C 0.8188(3) 0.1983(3) 0.1989(2) 0.0436(6) Uani 1 1 d . . . . .
H1 H 0.815725 0.228129 0.144572 0.052 Uiso 1 1 calc R U . . .
C2 C 0.9504(3) 0.1748(3) 0.2455(2) 0.0510(7) Uani 1 1 d . . . . .
H2 H 1.035560 0.187587 0.223254 0.061 Uiso 1 1 calc R U . . .
C3 C 0.9566(3) 0.1328(3) 0.3243(2) 0.0539(7) Uani 1 1 d . . . . .
H3 H 1.045944 0.115506 0.357577 0.065 Uiso 1 1 calc R U . . .
C4 C 0.8294(3) 0.1160(3) 0.3547(2) 0.0470(6) Uani 1 1 d . . . . .
H4 H 0.831324 0.087530 0.409589 0.056 Uiso 1 1 calc R U . . .
C5 C 0.6999(3) 0.1410(2) 0.30461(18) 0.0360(5) Uani 1 1 d . . . . .
C6 C 0.5609(3) 0.1169(2) 0.33583(19) 0.0383(5) Uani 1 1 d . . . . .
H6A H 0.492136 0.033353 0.281404 0.046 Uiso 1 1 calc R U . . .
H6B H 0.588097 0.102720 0.400846 0.046 Uiso 1 1 calc R U . . .
C7 C 0.4585(3) 0.2883(2) 0.28538(17) 0.0326(5) Uani 1 1 d . . . . .
C8 C 0.3430(2) 0.3734(2) 0.40657(17) 0.0315(5) Uani 1 1 d . . . . .
C9 C 0.2604(3) 0.4416(2) 0.46775(18) 0.0353(5) Uani 1 1 d . . . . .
H9 H 0.216753 0.510022 0.454670 0.042 Uiso 1 1 calc R U . . .
C10 C 0.2435(3) 0.4071(2) 0.54832(18) 0.0367(5) Uani 1 1 d . . . . .
C11 C 0.3128(3) 0.3077(2) 0.56906(18) 0.0366(5) Uani 1 1 d . . . . .
C12 C 0.3985(3) 0.2431(2) 0.50923(18) 0.0345(5) Uani 1 1 d . . . . .
H12 H 0.446734 0.177797 0.523775 0.041 Uiso 1 1 calc R U . . .
C13 C 0.4116(2) 0.2768(2) 0.42772(17) 0.0309(5) Uani 1 1 d . . . . .
C14 C 0.3282(3) 0.4626(2) 0.26427(19) 0.0401(6) Uani 1 1 d . . . . .
H14A H 0.416338 0.527726 0.271599 0.048 Uiso 1 1 calc R U . . .
H14B H 0.261389 0.514614 0.297266 0.048 Uiso 1 1 calc R U . . .
C15 C 0.2488(3) 0.3819(2) 0.15093(19) 0.0373(5) Uani 1 1 d . . . . .
C16 C 0.1154(3) 0.4059(3) 0.1055(2) 0.0491(7) Uani 1 1 d . . . . .
H16 H 0.069622 0.468709 0.146340 0.059 Uiso 1 1 calc R U . . .
C17 C 0.0501(3) 0.3366(3) -0.0004(3) 0.0622(8) Uani 1 1 d . . . . .
H17 H -0.040442 0.352616 -0.033256 0.075 Uiso 1 1 calc R U . . .
C18 C 0.1168(3) 0.2452(3) -0.0572(2) 0.0610(8) Uani 1 1 d . . . . .
H18 H 0.073477 0.197275 -0.129951 0.073 Uiso 1 1 calc R U . . .
C19 C 0.2475(3) 0.2236(3) -0.0076(2) 0.0515(7) Uani 1 1 d . . . . .
H19 H 0.292310 0.158406 -0.047079 0.062 Uiso 1 1 calc R U . . .
C20 C 0.1473(3) 0.4739(3) 0.6126(2) 0.0514(7) Uani 1 1 d . . . . .
H20A H 0.114160 0.544037 0.591379 0.077 Uiso 1 1 calc R U . . .
H20B H 0.204836 0.514763 0.686087 0.077 Uiso 1 1 calc R U . . .
H20C H 0.060700 0.406268 0.601931 0.077 Uiso 1 1 calc R U . . .
C21 C 0.2924(3) 0.2687(3) 0.6559(2) 0.0507(7) Uani 1 1 d . . . . .
H21A H 0.189055 0.221975 0.638442 0.076 Uiso 1 1 calc R U . . .
H21B H 0.316656 0.350085 0.720149 0.076 Uiso 1 1 calc R U . . .
H21C H 0.358394 0.208814 0.665602 0.076 Uiso 1 1 calc R U . . .
O1A O 0.5554(18) 0.2115(12) 0.0297(12) 0.036(2) Uani 0.5 1 d D U P A 1
C22A C 0.609(3) 0.3265(14) 0.0308(10) 0.059(6) Uani 0.5 1 d D U P A 1
C23A C 0.595(2) 0.3320(18) -0.0728(10) 0.070(5) Uani 0.5 1 d D U P A 1
H23A H 0.614804 0.426320 -0.064111 0.105 Uiso 0.5 1 calc R U P A 1
H23B H 0.493487 0.286825 -0.118627 0.105 Uiso 0.5 1 calc R U P A 1
H23C H 0.665889 0.286355 -0.103344 0.105 Uiso 0.5 1 calc R U P A 1
O2A O 0.6563(14) 0.4289(13) 0.1119(10) 0.073(3) Uani 0.5 1 d D U P A 1
O1S O 0.3638(15) 0.0178(13) 0.0711(8) 0.041(2) Uani 0.5 1 d . U P A 1
H1S H 0.409100 -0.064436 0.039700 0.061 Uiso 0.5 1 d . U P B 1
C1S C 0.220(3) -0.021(2) 0.0797(18) 0.052(4) Uani 0.5 1 d . U P A 1
H1S1 H 0.144200 -0.008721 0.026821 0.077 Uiso 0.5 1 calc R U P A 1
H1S2 H 0.214636 0.035082 0.148731 0.077 Uiso 0.5 1 calc R U P A 1
H1S3 H 0.200975 -0.116042 0.069480 0.077 Uiso 0.5 1 calc R U P A 1
P1A P 0.20075(14) 0.82657(13) 0.34538(14) 0.0312(15) Uani 0.5 1 d D U P C 1
F1A F 0.2060(10) 0.7199(7) 0.3980(6) 0.067(4) Uani 0.5 1 d D U P C 1
F2A F 0.1989(10) 0.9338(7) 0.2954(6) 0.082(3) Uani 0.5 1 d D U P C 1
F3A F 0.0878(8) 0.7151(6) 0.2446(5) 0.120(3) Uani 0.5 1 d D U P C 1
F4A F 0.0734(6) 0.8744(7) 0.3911(6) 0.093(2) Uani 0.5 1 d D U P C 1
F5A F 0.3324(7) 0.7799(8) 0.3027(6) 0.096(3) Uani 0.5 1 d D U P C 1
F6A F 0.3179(6) 0.9338(6) 0.4461(4) 0.081(2) Uani 0.5 1 d D U P C 1
O1B O 0.5814(18) 0.2222(11) 0.0348(12) 0.035(2) Uani 0.5 1 d D U P A 2
C22B C 0.6073(19) 0.3434(10) 0.0397(7) 0.032(3) Uani 0.5 1 d D U P A 2
C23B C 0.622(2) 0.3586(17) -0.0565(10) 0.059(3) Uani 0.5 1 d D U P A 2
H23D H 0.535671 0.387724 -0.086462 0.088 Uiso 0.5 1 calc R U P A 2
H23E H 0.628036 0.271902 -0.106819 0.088 Uiso 0.5 1 calc R U P A 2
H23F H 0.712661 0.426204 -0.039140 0.088 Uiso 0.5 1 calc R U P A 2
O2B O 0.6192(13) 0.4418(12) 0.1196(9) 0.057(2) Uani 0.5 1 d D U P A 2
O1T O 0.3827(15) 0.0137(13) 0.0943(8) 0.040(2) Uani 0.5 1 d . U P A 2
H1T H 0.409100 -0.064436 0.039700 0.061 Uiso 0.5 1 d . U P D 2
C1T C 0.236(3) -0.020(3) 0.0961(19) 0.061(5) Uani 0.5 1 d . U P A 2
H1T1 H 0.202648 0.063007 0.127709 0.092 Uiso 0.5 1 calc R U P A 2
H1T2 H 0.232138 -0.074213 0.136860 0.092 Uiso 0.5 1 calc R U P A 2
H1T3 H 0.171211 -0.071480 0.025120 0.092 Uiso 0.5 1 calc R U P A 2
P1B P 0.200300 0.826621 0.341208 0.054(2) Uani 0.5 1 d D U P E 2
F1B F 0.2209(10) 0.7347(7) 0.4065(6) 0.059(3) Uani 0.5 1 d D U P E 2
F2B F 0.1804(10) 0.9184(7) 0.2783(6) 0.075(3) Uani 0.5 1 d D U P E 2
F3B F 0.0467(6) 0.7285(8) 0.2714(5) 0.106(3) Uani 0.5 1 d D U P E 2
F4B F 0.1212(7) 0.9134(7) 0.4181(4) 0.085(2) Uani 0.5 1 d D U P E 2
F5B F 0.2796(8) 0.7391(6) 0.2669(5) 0.090(2) Uani 0.5 1 d D U P E 2
F6B F 0.3518(5) 0.9227(6) 0.4143(5) 0.087(2) Uani 0.5 1 d D U P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'
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
C7 Cu O1A 172.1(4) . . ?
C7 Cu O1B 169.4(3) . . ?
C7 Cu N1 88.74(9) . . ?
O1A Cu N1 96.8(5) . . ?
O1B Cu N1 92.2(5) . . ?
C7 Cu N2 87.53(9) . . ?
O1A Cu N2 87.2(5) . . ?
O1B Cu N2 91.9(5) . . ?
N1 Cu N2 175.65(8) . . ?
C7 Cu O1T 93.5(3) . . ?
O1B Cu O1T 97.1(4) . . ?
N1 Cu O1T 87.2(3) . . ?
N2 Cu O1T 90.8(3) . . ?
C7 Cu O1S 98.8(3) . . ?
O1A Cu O1S 86.4(5) . . ?
N1 Cu O1S 94.4(3) . . ?
N2 Cu O1S 84.0(3) . . ?
C1 N1 C5 118.2(2) . . ?
C1 N1 Cu 118.51(17) . . ?
C5 N1 Cu 122.97(16) . . ?
C15 N2 C19 118.6(2) . . ?
C15 N2 Cu 124.77(16) . . ?
C19 N2 Cu 116.53(18) . . ?
C7 N3 C13 110.33(18) . . ?
C7 N3 C6 122.62(19) . . ?
C13 N3 C6 126.68(19) . . ?
C7 N4 C8 110.79(18) . . ?
C7 N4 C14 122.12(19) . . ?
C8 N4 C14 127.08(19) . . ?
N1 C1 C2 123.3(3) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 118.6(2) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 121.2(2) . . ?
N1 C5 C6 119.7(2) . . ?
C4 C5 C6 119.1(2) . . ?
N3 C6 C5 113.6(2) . . ?
N3 C6 H6A 108.9 . . ?
C5 C6 H6A 108.9 . . ?
N3 C6 H6B 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N3 C7 N4 107.10(19) . . ?
N3 C7 Cu 125.77(17) . . ?
N4 C7 Cu 126.64(17) . . ?
C13 C8 C9 121.2(2) . . ?
C13 C8 N4 105.58(19) . . ?
C9 C8 N4 133.3(2) . . ?
C10 C9 C8 118.1(2) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
C9 C10 C11 120.5(2) . . ?
C9 C10 C20 119.4(2) . . ?
C11 C10 C20 120.1(2) . . ?
C12 C11 C10 120.8(2) . . ?
C12 C11 C21 118.8(2) . . ?
C10 C11 C21 120.4(2) . . ?
C13 C12 C11 118.0(2) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C12 C13 C8 121.4(2) . . ?
C12 C13 N3 132.4(2) . . ?
C8 C13 N3 106.17(19) . . ?
N4 C14 C15 112.33(19) . . ?
N4 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
N4 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
N2 C15 C16 121.6(2) . . ?
N2 C15 C14 118.1(2) . . ?
C16 C15 C14 120.2(2) . . ?
C17 C16 C15 118.8(3) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C18 C17 C16 119.6(3) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 119.0(3) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
N2 C19 C18 122.3(3) . . ?
N2 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C10 C20 H20A 109.5 . . ?
C10 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C10 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C21 H21A 109.5 . . ?
C11 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C11 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22A O1A Cu 109.6(9) . . ?
O2A C22A O1A 121.8(6) . . ?
O2A C22A C23A 121.6(7) . . ?
O1A C22A C23A 116.3(8) . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C1S O1S Cu 123.7(12) . . ?
C1S O1S H1S 112.7(14) . . ?
Cu O1S H1S 121.7(10) . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
F4A P1A F6A 89.8(3) . . ?
F4A P1A F3A 92.1(4) . . ?
F6A P1A F3A 177.6(3) . . ?
F4A P1A F5A 178.3(4) . . ?
F6A P1A F5A 88.7(4) . . ?
F3A P1A F5A 89.5(4) . . ?
F4A P1A F2A 90.5(3) . . ?
F6A P1A F2A 89.5(3) . . ?
F3A P1A F2A 92.0(3) . . ?
F5A P1A F2A 90.2(3) . . ?
F4A P1A F1A 89.8(3) . . ?
F6A P1A F1A 89.3(3) . . ?
F3A P1A F1A 89.2(3) . . ?
F5A P1A F1A 89.4(3) . . ?
F2A P1A F1A 178.7(4) . . ?
C22B O1B Cu 104.7(9) . . ?
O2B C22B O1B 121.6(5) . . ?
O2B C22B C23B 121.7(6) . . ?
O1B C22B C23B 116.8(7) . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C1T O1T Cu 121.4(14) . . ?
C1T O1T H1T 111.8(14) . . ?
Cu O1T H1T 122.8(10) . . ?
O1T C1T H1T1 109.5 . . ?
O1T C1T H1T2 109.5 . . ?
H1T1 C1T H1T2 109.5 . . ?
O1T C1T H1T3 109.5 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?
F6B P1B F5B 91.0(4) . . ?
F6B P1B F3B 177.7(3) . . ?
F5B P1B F3B 90.2(4) . . ?
F6B P1B F4B 88.8(3) . . ?
F5B P1B F4B 178.6(3) . . ?
F3B P1B F4B 90.0(4) . . ?
F6B P1B F2B 90.5(3) . . ?
F5B P1B F2B 91.0(3) . . ?
F3B P1B F2B 91.5(3) . . ?
F4B P1B F2B 90.4(3) . . ?
F6B P1B F1B 89.1(3) . . ?
F5B P1B F1B 89.6(3) . . ?
F3B P1B F1B 88.9(3) . . ?
F4B P1B F1B 89.1(3) . . ?
F2B P1B F1B 179.3(3) . . ?
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
Cu C7 1.925(2) . ?
Cu O1A 1.925(16) . ?
Cu O1B 2.002(15) . ?
Cu N1 2.086(2) . ?
Cu N2 2.112(2) . ?
Cu O1T 2.337(13) . ?
Cu O1S 2.346(13) . ?
N1 C1 1.343(3) . ?
N1 C5 1.349(3) . ?
N2 C15 1.345(3) . ?
N2 C19 1.348(3) . ?
N3 C7 1.337(3) . ?
N3 C13 1.403(3) . ?
N3 C6 1.469(3) . ?
N4 C7 1.343(3) . ?
N4 C8 1.398(3) . ?
N4 C14 1.463(3) . ?
C1 C2 1.375(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.367(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.514(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 C13 1.390(3) . ?
C8 C9 1.390(3) . ?
C9 C10 1.385(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.418(4) . ?
C10 C20 1.512(3) . ?
C11 C12 1.388(3) . ?
C11 C21 1.510(3) . ?
C12 C13 1.384(3) . ?
C12 H12 0.9500 . ?
C14 C15 1.504(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.386(4) . ?
C16 C17 1.385(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.366(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O1A C22A 1.289(7) . ?
C22A O2A 1.232(8) . ?
C22A C23A 1.499(7) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
O1S C1S 1.43(3) . ?
O1S H1S 1.040(15) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
P1A F4A 1.561(3) . ?
P1A F6A 1.562(3) . ?
P1A F3A 1.563(4) . ?
P1A F5A 1.575(3) . ?
P1A F2A 1.583(3) . ?
P1A F1A 1.605(3) . ?
O1B C22B 1.288(7) . ?
C22B O2B 1.230(8) . ?
C22B C23B 1.497(6) . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
O1T C1T 1.40(3) . ?
O1T H1T 1.033(14) . ?
C1T H1T1 0.9800 . ?
C1T H1T2 0.9800 . ?
C1T H1T3 0.9800 . ?
P1B F6B 1.558(3) . ?
P1B F5B 1.560(3) . ?
P1B F3B 1.569(4) . ?
P1B F4B 1.578(3) . ?
P1B F2B 1.579(3) . ?
P1B F1B 1.608(3) . ?
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
C5 N1 C1 C2 1.0(4) . . . . ?
Cu N1 C1 C2 174.4(2) . . . . ?
N1 C1 C2 C3 -0.5(4) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C1 N1 C5 C4 -0.8(4) . . . . ?
Cu N1 C5 C4 -173.92(19) . . . . ?
C1 N1 C5 C6 -178.3(2) . . . . ?
Cu N1 C5 C6 8.6(3) . . . . ?
C3 C4 C5 N1 0.1(4) . . . . ?
C3 C4 C5 C6 177.6(2) . . . . ?
C7 N3 C6 C5 45.2(3) . . . . ?
C13 N3 C6 C5 -142.4(2) . . . . ?
N1 C5 C6 N3 -49.5(3) . . . . ?
C4 C5 C6 N3 133.0(2) . . . . ?
C13 N3 C7 N4 1.6(3) . . . . ?
C6 N3 C7 N4 175.1(2) . . . . ?
C13 N3 C7 Cu -170.83(16) . . . . ?
C6 N3 C7 Cu 2.7(3) . . . . ?
C8 N4 C7 N3 -1.2(3) . . . . ?
C14 N4 C7 N3 179.4(2) . . . . ?
C8 N4 C7 Cu 171.12(16) . . . . ?
C14 N4 C7 Cu -8.3(3) . . . . ?
C7 N4 C8 C13 0.4(3) . . . . ?
C14 N4 C8 C13 179.7(2) . . . . ?
C7 N4 C8 C9 -178.5(2) . . . . ?
C14 N4 C8 C9 0.9(4) . . . . ?
C13 C8 C9 C10 -2.4(3) . . . . ?
N4 C8 C9 C10 176.3(2) . . . . ?
C8 C9 C10 C11 1.9(3) . . . . ?
C8 C9 C10 C20 -176.6(2) . . . . ?
C9 C10 C11 C12 0.0(3) . . . . ?
C20 C10 C11 C12 178.5(2) . . . . ?
C9 C10 C11 C21 -179.1(2) . . . . ?
C20 C10 C11 C21 -0.6(4) . . . . ?
C10 C11 C12 C13 -1.3(3) . . . . ?
C21 C11 C12 C13 177.8(2) . . . . ?
C11 C12 C13 C8 0.8(3) . . . . ?
C11 C12 C13 N3 -177.3(2) . . . . ?
C9 C8 C13 C12 1.1(3) . . . . ?
N4 C8 C13 C12 -177.9(2) . . . . ?
C9 C8 C13 N3 179.6(2) . . . . ?
N4 C8 C13 N3 0.6(2) . . . . ?
C7 N3 C13 C12 176.9(2) . . . . ?
C6 N3 C13 C12 3.7(4) . . . . ?
C7 N3 C13 C8 -1.4(3) . . . . ?
C6 N3 C13 C8 -174.5(2) . . . . ?
C7 N4 C14 C15 54.0(3) . . . . ?
C8 N4 C14 C15 -125.3(2) . . . . ?
C19 N2 C15 C16 0.0(4) . . . . ?
Cu N2 C15 C16 -175.86(19) . . . . ?
C19 N2 C15 C14 -176.9(2) . . . . ?
Cu N2 C15 C14 7.3(3) . . . . ?
N4 C14 C15 N2 -50.8(3) . . . . ?
N4 C14 C15 C16 132.3(2) . . . . ?
N2 C15 C16 C17 -1.2(4) . . . . ?
C14 C15 C16 C17 175.6(3) . . . . ?
C15 C16 C17 C18 1.0(5) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C15 N2 C19 C18 1.4(4) . . . . ?
Cu N2 C19 C18 177.6(2) . . . . ?
C17 C18 C19 N2 -1.5(5) . . . . ?
Cu O1A C22A O2A 17(3) . . . . ?
Cu O1A C22A C23A -156.7(16) . . . . ?
Cu O1B C22B O2B 16(2) . . . . ?
Cu O1B C22B C23B -163.6(14) . . . . ?
