#------------------------------------------------------------------------------
#$Date: 2022-07-06 10:57:55 +0300 (Wed, 06 Jul 2022) $
#$Revision: 276599 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/69/1566969.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_1566969
loop_
_publ_author_name
'Ríos, Pablo'
'See, Matthew S.'
'Handford, Rex C.'
'Teat, Simon J.'
'Tilley, T. Don'
_publ_section_title
;
 Robust dicopper(i) μ-boryl complexes supported by a dinucleating
 naphthyridine-based ligand.
;
_journal_issue                   22
_journal_name_full               'Chemical science'
_journal_page_first              6619
_journal_page_last               6625
_journal_paper_doi               10.1039/d2sc00848c
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety
'C36 H24 B Cu2 F2 N6 O2, C2 F6 N O4 S2, 0.75[C6H4F2]'
_chemical_formula_sum            'C38 H24 B Cu2 F8 N7 O6 S2'
_chemical_formula_weight         1028.65
_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
_audit_creation_date             2021-12-06
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2021-12-23 deposited with the CCDC.	2022-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.6180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.31060(10)
_cell_length_b                   22.6847(3)
_cell_length_c                   15.3728(2)
_cell_measurement_reflns_used    28322
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      78.4810
_cell_measurement_theta_min      3.0110
_cell_volume                     4424.05(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     99.00 173.00   0.50    0.50    --  107.75  45.00  30.00  148
  2  ω    134.00 174.00   0.50    0.50    --  107.75  15.00-120.00   80
  3  ω     98.00 125.00   0.50    0.50    --  107.75  15.00-120.00   54
  4  ω     93.00 122.00   0.50    0.50    --   50.71  77.00  60.00   58
  5  ω     82.00 124.00   0.50    0.50    --   50.71  77.00  90.00   84
  6  ω    -22.00  22.00   0.50    0.50    --  -50.71  19.00 -60.00   88
  7  ω    -54.00 -29.00   0.50    0.50    -- -100.00  45.00-180.00   50
  8  ω    -51.00 -25.00   0.50    0.50    -- -100.00  45.00-150.00   52
  9  ω    -54.00 -29.00   0.50    0.50    -- -100.00  45.00   0.00   50
 10  ω    -54.00 -28.00   0.50    0.50    -- -100.00  45.00 150.00   52
 11  ω    -54.00 -29.00   0.50    0.50    -- -100.00  45.00 120.00   50
 12  ω    -86.00   1.00   0.50    0.50    --  -50.71 102.00  29.00  174
 13  ω   -107.00 -23.00   0.50    0.50    -- -100.00 102.00  29.00  168
 14  ω   -170.00-110.00   0.50    0.50    -- -100.00-102.00 -72.00  120
 15  ω   -123.00 -85.00   0.50    0.50    --  -50.71 -77.00 -60.00   76
 16  ω   -121.00 -82.00   0.50    0.50    --  -50.71 -77.00 150.00   78
 17  ω    -21.00  63.00   0.50    0.50    --   50.71 -57.00 -30.00  168
 18  ω     42.00 102.00   0.50    0.50    --  107.75 -77.00-150.00  120
 19  ω     40.00  70.00   0.50    0.50    --  107.75 -77.00-180.00   60
 20  ω     43.00 102.00   0.50    0.50    --  107.75 -77.00 -60.00  118
 21  ω     39.00  65.00   0.50    0.50    --  107.75 -61.00 -60.00   52
 22  ω     38.00  65.00   0.50    0.50    --  107.75 -61.00  90.00   54
 23  ω     38.00  63.00   0.50    0.50    --  107.75 -61.00 120.00   50
 24  ω     36.00  79.00   0.50    0.50    --  107.75 -77.00 150.00   86
 25  ω     36.00  62.00   0.50    0.50    --  107.75 -61.00 150.00   52
 26  ω     38.00  65.00   0.50    0.50    --  107.75 -61.00  60.00   54
 27  ω     40.00  66.00   0.50    0.50    --  107.75 -61.00   0.00   52
 28  ω     37.00  66.00   0.50    0.50    --  107.75 -61.00 -30.00   58
 29  ω     36.00  68.00   0.50    0.50    --  107.75 -61.00-150.00   64
 30  ω     40.00  65.00   0.50    0.50    --  107.75 -61.00-180.00   50
 31  ω    106.00 131.00   0.50    0.50    --  107.75 102.00  29.00   50
 32  ω     32.00 100.00   0.50    0.50    --  107.75 -94.00 -60.00  136
 33  ω     83.00 108.00   0.50    0.50    --  107.75-102.00 -72.00   50
 34  ω     33.00  59.00   0.50    0.50    --  107.75-102.00 -72.00   52
 35  ω     -7.00  86.00   0.50    0.50    --   50.71-102.00 -72.00  186
 36  ω     58.00 103.00   0.50    0.50    --  107.75-111.00  30.00   90
 37  ω     35.00 103.00   0.50    0.50    --  107.75 -94.00  30.00  136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0480477000
_diffrn_orient_matrix_UB_12      -0.0605331000
_diffrn_orient_matrix_UB_13      0.0093439000
_diffrn_orient_matrix_UB_21      -0.0365563000
_diffrn_orient_matrix_UB_22      0.0238475000
_diffrn_orient_matrix_UB_23      0.0792849000
_diffrn_orient_matrix_UB_31      -0.1053999000
_diffrn_orient_matrix_UB_32      0.0193725000
_diffrn_orient_matrix_UB_33      -0.0684601000
_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  0.0393
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            48153
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.504
_diffrn_reflns_theta_min         3.591
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.837
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'yellow orange'
_exptl_crystal_colour_modifier   yellow
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.902
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         9029
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0830
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0492P)²+25.7628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1948
_refine_ls_wR_factor_ref         0.1964
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8350
_reflns_number_total             9029
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc00848c2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 1566968--1566970.cif.'
_cod_database_code               1566969
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Cu B C N O S F H'
_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   0.826
_shelx_estimated_absorpt_t_min   0.526
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F6-F7 \\sim F7-F8
 with sigma of 0.00001
 F8-C38 \\sim F7-C38 \\sim F6-C38
 with sigma of 0.00001
 F8A-F7A \\sim F7A-F6A
 with sigma of 0.00001
 F8A-C38A \\sim F7A-C38A \\sim F6A-C38A
 with sigma of 0.00001
 F4-C37 \\sim F3-C37 \\sim F5-C37
 with sigma of 0.0001
 F4-F5 \\sim F5-F3
 with sigma of 0.0001
3. Uiso/Uaniso restraints and constraints
Uanis(C37A) = Uanis(C37)
4. Rigid body (RIGU) restrains
 C37A, F5A, F4A
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
 F8, C38, F7, F6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C38A, F6A, F7A, F8A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F4, F5, C37, F3
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
5. Others
 Sof(S1A)=Sof(S2A)=Sof(N7A)=Sof(O4A)=Sof(O6A)=Sof(F7)=Sof(F6)=Sof(F8)=Sof(C38)=
 Sof(F4A)=Sof(F5A)=Sof(C37A)=1-FVAR(1)
 Sof(S1)=Sof(S2)=Sof(F5)=Sof(F4)=Sof(N7)=Sof(O4)=Sof(C37)=Sof(F7A)=Sof(F6A)=
 Sof(F8A)=Sof(O6)=Sof(C38A)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C29(H29), C3(H3), C5(H5), C25(H25), C27(H27), C30(H30), C19(H19),
 C28(H28), C22(H22), C2(H2), C17(H17), C32(H32), C16(H16), C18(H18), C24(H24),
 C33(H33), C14(H14), C23(H23), C35(H35), C34(H34), C13(H13), C11(H11), C12(H12)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 176 electrons were 
found in a volume of 492A^3 in 1 void per unit cell. 
This is consistent with the presence of 
0.75[C6H4F2] per Asymmetric Unit 
which account for 174 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.653
_oxdiff_exptl_absorpt_empirical_full_min 0.698
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
Cu2 Cu 0.58358(5) 0.49743(3) 0.74758(5) 0.03279(19) Uani 1 1 d . . . . .
Cu1 Cu 0.72699(5) 0.46890(3) 0.86904(5) 0.0349(2) Uani 1 1 d . . . . .
S1 S 0.6909(2) 0.72289(12) 0.9025(3) 0.0469(7) Uani 0.684(5) 1 d . . P A 1
S2 S 0.5916(3) 0.83022(17) 0.9125(2) 0.0595(8) Uani 0.684(5) 1 d . . P A 1
F2 F 0.2373(2) 0.48396(15) 0.6445(2) 0.0429(7) Uani 1 1 d . . . . .
F1 F 0.8111(3) 0.39147(16) 1.1452(2) 0.0568(9) Uani 1 1 d . . . . .
O1 O 0.7828(3) 0.47879(17) 0.6933(2) 0.0393(8) Uani 1 1 d . . . . .
O2 O 0.7803(3) 0.56949(17) 0.7600(3) 0.0405(8) Uani 1 1 d . . . . .
N2 N 0.4835(3) 0.46329(18) 0.8155(2) 0.0303(8) Uani 1 1 d . . . . .
N1 N 0.6251(3) 0.44240(18) 0.9405(3) 0.0323(9) Uani 1 1 d . . . . .
N6 N 0.4771(3) 0.56757(19) 0.7138(3) 0.0326(9) Uani 1 1 d . . . . .
N5 N 0.4962(3) 0.45572(19) 0.6295(3) 0.0360(9) Uani 1 1 d . . . . .
N3 N 0.8266(3) 0.5039(2) 0.9865(3) 0.0395(10) Uani 1 1 d . . . . .
N4 N 0.7990(3) 0.3863(2) 0.9083(3) 0.0441(11) Uani 1 1 d . . . . .
C7 C 0.3808(4) 0.4631(2) 0.7743(3) 0.0326(10) Uani 1 1 d . . . . .
C8 C 0.5188(4) 0.4440(2) 0.9035(3) 0.0308(10) Uani 1 1 d . . . . .
O3 O 0.6908(4) 0.6655(2) 0.9304(5) 0.0901(19) Uani 1 1 d . . . . .
C21 C 0.3911(4) 0.4547(2) 0.6102(3) 0.0336(10) Uani 1 1 d . . . . .
C6 C 0.3063(4) 0.4437(2) 0.8156(3) 0.0376(11) Uani 1 1 d . . . . .
H6 H 0.233384 0.443229 0.782561 0.045 Uiso 1 1 calc R U . . .
C20 C 0.3470(4) 0.4890(2) 0.6768(3) 0.0352(11) Uani 1 1 d . . . . .
C29 C 0.4314(5) 0.6696(3) 0.6949(4) 0.0438(13) Uani 1 1 d . . . . .
H29 H 0.453213 0.709614 0.702508 0.053 Uiso 1 1 calc R U . . .
C3 C 0.4949(4) 0.4084(2) 1.0435(4) 0.0417(12) Uani 1 1 d . . . . .
H3 H 0.450889 0.398481 1.079765 0.050 Uiso 1 1 calc R U . . .
C5 C 0.3411(4) 0.4255(2) 0.9047(3) 0.0381(11) Uani 1 1 d . . . . .
H5 H 0.292268 0.412699 0.934805 0.046 Uiso 1 1 calc R U . . .
C26 C 0.3739(4) 0.5540(2) 0.6802(3) 0.0338(10) Uani 1 1 d . . . . .
C25 C 0.5395(4) 0.4273(2) 0.5735(3) 0.0408(12) Uani 1 1 d . . . . .
H25 H 0.614082 0.427355 0.587245 0.049 Uiso 1 1 calc R U . . .
C4 C 0.4504(4) 0.4260(2) 0.9514(3) 0.0354(11) Uani 1 1 d . . . . .
C1 C 0.6656(4) 0.4226(2) 1.0251(3) 0.0357(11) Uani 1 1 d . . . . .
C31 C 0.8492(4) 0.5167(3) 0.6683(3) 0.0382(12) Uani 1 1 d . . . . .
C27 C 0.2971(4) 0.5970(3) 0.6510(3) 0.0410(12) Uani 1 1 d . . . . .
H27 H 0.224998 0.586406 0.626673 0.049 Uiso 1 1 calc R U . . .
C30 C 0.5046(4) 0.6244(2) 0.7208(3) 0.0390(11) Uani 1 1 d . . . . .
H30 H 0.577147 0.634266 0.744584 0.047 Uiso 1 1 calc R U . . .
C19 C 0.8754(4) 0.5562(2) 0.9886(4) 0.0400(12) Uani 1 1 d . . . . .
H19 H 0.862524 0.577990 0.933538 0.048 Uiso 1 1 calc R U . . .
C15 C 0.8459(4) 0.4734(2) 1.0640(4) 0.0406(12) Uani 1 1 d . . . . .
C28 C 0.3270(5) 0.6554(3) 0.6579(4) 0.0461(13) Uani 1 1 d . . . . .
H28 H 0.275704 0.685505 0.637311 0.055 Uiso 1 1 calc R U . . .
C22 C 0.3253(4) 0.4264(3) 0.5344(3) 0.0440(13) Uani 1 1 d . . . . .
H22 H 0.250898 0.426459 0.522076 0.053 Uiso 1 1 calc R U . . .
C2 C 0.6022(4) 0.4060(2) 1.0796(4) 0.0418(12) Uani 1 1 d . . . . .
H2 H 0.633587 0.393274 1.140664 0.050 Uiso 1 1 calc R U . . .
C17 C 0.9640(4) 0.5467(3) 1.1475(4) 0.0471(14) Uani 1 1 d . . . . .
H17 H 1.011238 0.561441 1.202663 0.056 Uiso 1 1 calc R U . . .
C32 C 0.9112(4) 0.5051(3) 0.6124(4) 0.0471(14) Uani 1 1 d . . . . .
H32 H 0.912155 0.467505 0.585326 0.056 Uiso 1 1 calc R U . . .
C16 C 0.9153(4) 0.4926(3) 1.1462(4) 0.0463(13) Uani 1 1 d . . . . .
H16 H 0.928877 0.469310 1.199928 0.056 Uiso 1 1 calc R U . . .
C9 C 0.7851(4) 0.4151(2) 1.0576(4) 0.0436(13) Uani 1 1 d . . . . .
O5 O 0.6020(5) 0.8635(4) 0.9828(4) 0.098(2) Uani 1 1 d . . . . .
C10 C 0.8156(5) 0.3701(3) 0.9961(4) 0.0490(14) Uani 1 1 d . . . . .
C18 C 0.9432(4) 0.5792(3) 1.0674(4) 0.0455(13) Uani 1 1 d . . . . .
H18 H 0.975184 0.616591 1.067048 0.055 Uiso 1 1 calc R U . . .
C36 C 0.8478(4) 0.5709(3) 0.7081(4) 0.0408(12) Uani 1 1 d . . . . .
F5 F 0.8804(3) 0.70670(14) 0.89728(19) 0.0936(13) Uani 0.684(5) 1 d D . P A 1
C24 C 0.4807(5) 0.3982(3) 0.4976(4) 0.0508(15) Uani 1 1 d . . . . .
H24 H 0.513940 0.378406 0.459281 0.061 Uiso 1 1 calc R U . . .
F3 F 0.8747(4) 0.7369(2) 1.02397(14) 0.1122(13) Uani 1 1 d D . . . .
C33 C 0.9724(5) 0.5521(3) 0.5981(4) 0.0537(16) Uani 1 1 d . . . . .
H33 H 1.016325 0.546469 0.560221 0.064 Uiso 1 1 calc R U . . .
F4 F 0.8440(4) 0.79439(9) 0.9161(4) 0.1003(13) Uani 0.684(5) 1 d D . P A 1
B1 B 0.7396(4) 0.5108(3) 0.7533(4) 0.0345(12) Uani 1 1 d . . . . .
C14 C 0.8208(4) 0.3475(3) 0.8517(5) 0.0556(16) Uani 1 1 d . . . . .
H14 H 0.810428 0.358544 0.789947 0.067 Uiso 1 1 calc R U . . .
C23 C 0.3728(5) 0.3979(3) 0.4770(4) 0.0528(16) Uani 1 1 d . . . . .
H23 H 0.330851 0.378359 0.423809 0.063 Uiso 1 1 calc R U . . .
C35 C 0.9082(5) 0.6175(3) 0.6930(4) 0.0520(15) Uani 1 1 d . . . . .
H35 H 0.906768 0.655199 0.719538 0.062 Uiso 1 1 calc R U . . .
C34 C 0.9705(5) 0.6062(3) 0.6374(5) 0.0580(17) Uani 1 1 d . . . . .
H34 H 1.013485 0.636877 0.626093 0.070 Uiso 1 1 calc R U . . .
N7 N 0.6413(6) 0.7702(4) 0.9531(6) 0.063(2) Uani 0.684(5) 1 d . . P A 1
C13 C 0.8584(5) 0.2914(3) 0.8801(7) 0.075(2) Uani 1 1 d . . . . .
H13 H 0.870708 0.264038 0.837668 0.090 Uiso 1 1 calc R U . . .
C11 C 0.8559(6) 0.3158(3) 1.0298(6) 0.070(2) Uani 1 1 d . . . . .
H11 H 0.868415 0.306029 1.092226 0.084 Uiso 1 1 calc R U . . .
O4 O 0.6640(6) 0.7279(3) 0.8050(5) 0.075(2) Uani 0.684(5) 1 d . . P A 1
C37 C 0.8294(4) 0.74051(9) 0.93693(12) 0.0917(12) Uani 0.684(5) 1 d D . P A 1
C12 C 0.8774(6) 0.2759(3) 0.9690(8) 0.092(3) Uani 1 1 d . . . . .
H12 H 0.905243 0.238115 0.989501 0.110 Uiso 1 1 calc R U . . .
F7A F 0.3983(4) 0.86477(13) 0.84771(19) 0.125(3) Uani 0.684(5) 1 d D . P A 1
F6A F 0.4161(3) 0.79468(17) 0.94751(18) 0.123(3) Uani 0.684(5) 1 d D . P A 1
F8A F 0.4170(7) 0.77254(11) 0.8179(3) 0.157(4) Uani 0.684(5) 1 d D . P A 1
O6 O 0.6035(11) 0.8488(4) 0.8290(6) 0.107(4) Uani 0.684(5) 1 d . . P A 1
C38A C 0.4448(4) 0.81478(8) 0.87869(13) 0.086(3) Uani 0.684(5) 1 d D . P A 1
S1A S 0.6919(5) 0.7227(3) 0.9461(5) 0.0462(15) Uani 0.316(5) 1 d . . P A 2
S2A S 0.5487(8) 0.8150(4) 0.8867(6) 0.067(2) Uani 0.316(5) 1 d . . P A 2
N7A N 0.6015(11) 0.7563(7) 0.8704(11) 0.046(4) Uani 0.316(5) 1 d . . P A 2
O4A O 0.6942(12) 0.7305(6) 1.0367(8) 0.058(4) Uani 0.316(5) 1 d . . P A 2
O6A O 0.498(2) 0.8418(15) 0.7985(19) 0.154(14) Uani 0.316(5) 1 d . . P A 2
F7 F 0.3664(3) 0.83181(19) 0.9166(2) 0.115(6) Uani 0.316(5) 1 d D . P A 2
F6 F 0.4507(5) 0.75057(14) 0.9767(2) 0.119(6) Uani 0.316(5) 1 d D . P A 2
F8 F 0.3574(4) 0.75697(16) 0.8226(2) 0.146(8) Uani 0.316(5) 1 d D . P A 2
C38 C 0.4343(4) 0.78729(11) 0.89635(15) 0.088(6) Uani 0.316(5) 1 d D . P A 2
F4A F 0.8054(12) 0.8164(7) 0.9405(13) 0.094(3) Uani 0.316(5) 1 d . . P A 2
F5A F 0.8200(12) 0.7459(8) 0.8448(13) 0.098(3) Uani 0.316(5) 1 d . . P A 2
C37A C 0.812(2) 0.7529(14) 0.933(2) 0.0917(12) Uani 0.316(5) 1 d . . 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 0.0181 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'
B B 0.0090 0.0039 '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'
S S 0.3331 0.5567 '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
N2 Cu2 N6 85.35(16) . . ?
N5 Cu2 N2 89.70(16) . . ?
N5 Cu2 N6 88.34(16) . . ?
N5 Cu2 B1 113.2(2) . . ?
B1 Cu2 N2 145.11(19) . . ?
B1 Cu2 N6 119.6(2) . . ?
N1 Cu1 N4 84.52(18) . . ?
N3 Cu1 N1 89.85(17) . . ?
N3 Cu1 N4 88.60(18) . . ?
N3 Cu1 B1 112.4(2) . . ?
B1 Cu1 N1 145.55(19) . . ?
B1 Cu1 N4 120.4(2) . . ?
O3 S1 N7 116.7(5) . . ?
O3 S1 O4 112.2(5) . . ?
O3 S1 C37 102.5(3) . . ?
N7 S1 C37 104.3(4) . . ?
O4 S1 N7 116.8(5) . . ?
O4 S1 C37 101.5(4) . . ?
O5 S2 N7 104.5(5) . . ?
O5 S2 O6 125.2(6) . . ?
O5 S2 C38A 100.3(4) . . ?
N7 S2 C38A 103.0(4) . . ?
O6 S2 N7 118.5(5) . . ?
O6 S2 C38A 101.4(6) . . ?
C31 O1 B1 106.4(4) . . ?
C36 O2 B1 106.2(4) . . ?
C7 N2 Cu2 119.3(3) . . ?
C7 N2 C8 118.0(4) . . ?
C8 N2 Cu2 122.6(3) . . ?
C8 N1 Cu1 122.4(3) . . ?
C1 N1 Cu1 118.7(3) . . ?
C1 N1 C8 118.9(4) . . ?
C26 N6 Cu2 117.2(3) . . ?
C30 N6 Cu2 124.5(4) . . ?
C30 N6 C26 118.3(4) . . ?
C21 N5 Cu2 118.3(3) . . ?
C25 N5 Cu2 123.2(4) . . ?
C25 N5 C21 118.3(5) . . ?
C19 N3 Cu1 122.7(4) . . ?
C15 N3 Cu1 118.9(4) . . ?
C15 N3 C19 118.3(5) . . ?
C10 N4 Cu1 116.8(4) . . ?
C14 N4 Cu1 124.8(4) . . ?
C14 N4 C10 118.1(5) . . ?
N2 C7 C6 123.8(4) . . ?
N2 C7 C20 114.7(4) . . ?
C6 C7 C20 121.5(4) . . ?
N2 C8 C4 122.3(4) . . ?
N1 C8 N2 115.3(4) . . ?
N1 C8 C4 122.4(4) . . ?
N5 C21 C20 115.3(4) . . ?
N5 C21 C22 123.1(5) . . ?
C22 C21 C20 121.5(5) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 C7 118.5(5) . . ?
C5 C6 H6 120.7 . . ?
F2 C20 C7 106.2(4) . . ?
F2 C20 C21 106.9(4) . . ?
F2 C20 C26 107.6(4) . . ?
C21 C20 C7 113.3(4) . . ?
C26 C20 C7 109.9(4) . . ?
C26 C20 C21 112.5(4) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C28 C29 C30 118.8(6) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(5) . . ?
C6 C5 H5 120.4 . . ?
C6 C5 C4 119.3(5) . . ?
C4 C5 H5 120.4 . . ?
N6 C26 C20 116.0(4) . . ?
N6 C26 C27 121.9(5) . . ?
C27 C26 C20 122.1(5) . . ?
N5 C25 H25 118.8 . . ?
N5 C25 C24 122.4(5) . . ?
C24 C25 H25 118.8 . . ?
C8 C4 C3 117.9(5) . . ?
C8 C4 C5 118.0(4) . . ?
C5 C4 C3 124.0(5) . . ?
N1 C1 C2 122.3(5) . . ?
N1 C1 C9 115.6(5) . . ?
C2 C1 C9 121.9(4) . . ?
O1 C31 C32 127.7(6) . . ?
O1 C31 C36 109.9(5) . . ?
C36 C31 C32 122.4(5) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 119.0(5) . . ?
C28 C27 H27 120.5 . . ?
N6 C30 C29 122.6(5) . . ?
N6 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
N3 C19 H19 118.7 . . ?
N3 C19 C18 122.5(5) . . ?
C18 C19 H19 118.7 . . ?
N3 C15 C16 123.0(5) . . ?
N3 C15 C9 115.7(4) . . ?
C16 C15 C9 121.3(5) . . ?
C29 C28 C27 119.4(5) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C21 C22 H22 121.5 . . ?
C21 C22 C23 117.1(5) . . ?
C23 C22 H22 121.5 . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.4(5) . . ?
C18 C17 H17 120.3 . . ?
C31 C32 H32 122.0 . . ?
C31 C32 C33 115.9(6) . . ?
C33 C32 H32 122.0 . . ?
C15 C16 H16 121.0 . . ?
C17 C16 C15 118.0(5) . . ?
C17 C16 H16 121.0 . . ?
F1 C9 C1 106.7(5) . . ?
F1 C9 C15 107.3(4) . . ?
F1 C9 C10 107.9(4) . . ?
C1 C9 C15 113.6(4) . . ?
C1 C9 C10 108.6(4) . . ?
C10 C9 C15 112.4(5) . . ?
N4 C10 C9 116.3(5) . . ?
N4 C10 C11 123.1(7) . . ?
C11 C10 C9 120.6(6) . . ?
C19 C18 C17 118.8(5) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
O2 C36 C31 109.8(5) . . ?
O2 C36 C35 128.9(6) . . ?
C31 C36 C35 121.3(6) . . ?
C25 C24 H24 120.4 . . ?
C25 C24 C23 119.3(6) . . ?
C23 C24 H24 120.4 . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.6(6) . . ?
C34 C33 H33 119.2 . . ?
Cu1 B1 Cu2 68.16(18) . . ?
O1 B1 Cu2 119.6(4) . . ?
O1 B1 Cu1 118.5(4) . . ?
O1 B1 O2 107.6(4) . . ?
O2 B1 Cu2 119.5(4) . . ?
O2 B1 Cu1 119.6(4) . . ?
N4 C14 H14 119.0 . . ?
N4 C14 C13 122.0(7) . . ?
C13 C14 H14 119.0 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C36 C35 H35 121.7 . . ?
C34 C35 C36 116.5(7) . . ?
C34 C35 H35 121.7 . . ?
C33 C34 C35 122.2(6) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
S2 N7 S1 125.7(6) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 C14 119.5(8) . . ?
C12 C13 H13 120.2 . . ?
C10 C11 H11 121.2 . . ?
C10 C11 C12 117.6(8) . . ?
C12 C11 H11 121.2 . . ?
F5 C37 S1 111.5(3) . . ?
F3 C37 S1 113.9(4) . . ?
F3 C37 F5 107.7(4) . . ?
F3 C37 F4 105.0(4) . . ?
F4 C37 S1 110.7(4) . . ?
F4 C37 F5 107.7(4) . . ?
C13 C12 C11 119.6(7) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
F7A C38A S2 105.9(3) . . ?
F7A C38A F6A 111.9(3) . . ?
F7A C38A F8A 111.9(3) . . ?
F6A C38A S2 111.8(3) . . ?
F6A C38A F8A 103.5(4) . . ?
F8A C38A S2 112.0(5) . . ?
O3 S1A N7A 111.9(8) . . ?
O3 S1A O4A 107.7(8) . . ?
O3 S1A C37A 108.4(11) . . ?
N7A S1A C37A 103.7(13) . . ?
O4A S1A N7A 116.8(10) . . ?
O4A S1A C37A 107.9(13) . . ?
N7A S2A O5 124.5(8) . . ?
N7A S2A C38 99.0(7) . . ?
O6A S2A O5 117.8(16) . . ?
O6A S2A N7A 108.3(15) . . ?
O6A S2A C38 93.3(13) . . ?
C38 S2A O5 107.1(5) . . ?
S2A N7A S1A 124.7(11) . . ?
F7 C38 S2A 113.3(4) . . ?
F6 C38 S2A 112.4(5) . . ?
F6 C38 F7 99.2(3) . . ?
F6 C38 F8 106.4(4) . . ?
F8 C38 S2A 123.2(5) . . ?
F8 C38 F7 99.2(3) . . ?
F3 C37A S1A 94(2) . . ?
F3 C37A F4A 102(2) . . ?
F4A C37A S1A 107.1(19) . . ?
F5A C37A F3 136(2) . . ?
F5A C37A S1A 113.0(18) . . ?
F5A C37A F4A 102(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
Cu2 N2 2.075(4) . ?
Cu2 N6 2.089(4) . ?
Cu2 N5 2.066(4) . ?
Cu2 B1 2.075(6) . ?
Cu1 N1 2.076(4) . ?
Cu1 N3 2.050(4) . ?
Cu1 N4 2.107(5) . ?
Cu1 B1 2.069(6) . ?
S1 O3 1.372(6) . ?
S1 N7 1.583(9) . ?
S1 O4 1.435(8) . ?
S1 C37 1.801(6) . ?
S2 O5 1.292(7) . ?
S2 N7 1.560(9) . ?
S2 O6 1.404(9) . ?
S2 C38A 1.896(7) . ?
F2 C20 1.397(5) . ?
F1 C9 1.392(6) . ?
O1 C31 1.368(6) . ?
O1 B1 1.425(7) . ?
O2 C36 1.371(6) . ?
O2 B1 1.429(7) . ?
N2 C7 1.322(6) . ?
N2 C8 1.363(6) . ?
N1 C8 1.356(6) . ?
N1 C1 1.326(6) . ?
N6 C26 1.349(6) . ?
N6 C30 1.335(7) . ?
N5 C21 1.339(6) . ?
N5 C25 1.337(7) . ?
N3 C19 1.348(7) . ?
N3 C15 1.333(7) . ?
N4 C10 1.351(8) . ?
N4 C14 1.330(8) . ?
C7 C6 1.399(7) . ?
C7 C20 1.545(7) . ?
C8 C4 1.394(7) . ?
O3 S1A 1.319(9) . ?
C21 C20 1.536(7) . ?
C21 C22 1.386(7) . ?
C6 H6 0.9500 . ?
C6 C5 1.371(7) . ?
C20 C26 1.514(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(8) . ?
C29 C28 1.371(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.417(7) . ?
C3 C2 1.367(8) . ?
C5 H5 0.9500 . ?
C5 C4 1.415(7) . ?
C26 C27 1.387(7) . ?
C25 H25 0.9500 . ?
C25 C24 1.363(8) . ?
C1 C2 1.408(8) . ?
C1 C9 1.526(7) . ?
C31 C32 1.386(8) . ?
C31 C36 1.375(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(8) . ?
C30 H30 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.375(8) . ?
C15 C16 1.391(7) . ?
C15 C9 1.538(8) . ?
C28 H28 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.389(8) . ?
C2 H2 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.386(8) . ?
C17 C18 1.389(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.400(9) . ?
C16 H16 0.9500 . ?
C9 C10 1.528(9) . ?
O5 S2A 1.806(10) . ?
C10 C11 1.380(8) . ?
C18 H18 0.9500 . ?
C36 C35 1.390(8) . ?
F5 C37 1.293(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.374(9) . ?
F3 C37 1.293(3) . ?
F3 C37A 1.44(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.370(10) . ?
F4 C37 1.293(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.389(10) . ?
C23 H23 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.384(9) . ?
C34 H34 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.358(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(13) . ?
C12 H12 0.9500 . ?
F7A C38A 1.311(3) . ?
F6A C38A 1.311(3) . ?
F8A C38A 1.311(3) . ?
S1A N7A 1.593(16) . ?
S1A O4A 1.395(14) . ?
S1A C37A 1.80(3) . ?
S2A N7A 1.561(18) . ?
S2A O6A 1.45(2) . ?
S2A C38 1.695(12) . ?
F7 C38 1.451(4) . ?
F6 C38 1.451(4) . ?
F8 C38 1.451(4) . ?
F4A C37A 1.45(3) . ?
F5A C37A 1.41(4) . ?
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
Cu2 N2 C7 C6 -176.8(4) . . . . ?
Cu2 N2 C7 C20 0.4(6) . . . . ?
Cu2 N2 C8 N1 -7.2(6) . . . . ?
Cu2 N2 C8 C4 174.2(4) . . . . ?
Cu2 N6 C26 C20 3.9(5) . . . . ?
Cu2 N6 C26 C27 -176.5(4) . . . . ?
Cu2 N6 C30 C29 177.9(4) . . . . ?
Cu2 N5 C21 C20 4.0(6) . . . . ?
Cu2 N5 C21 C22 -178.0(4) . . . . ?
Cu2 N5 C25 C24 177.6(4) . . . . ?
Cu1 N1 C8 N2 1.1(6) . . . . ?
Cu1 N1 C8 C4 179.7(4) . . . . ?
Cu1 N1 C1 C2 177.4(4) . . . . ?
Cu1 N1 C1 C9 -6.5(6) . . . . ?
Cu1 N3 C19 C18 -179.2(4) . . . . ?
Cu1 N3 C15 C16 177.6(4) . . . . ?
Cu1 N3 C15 C9 -3.3(6) . . . . ?
Cu1 N4 C10 C9 -3.0(7) . . . . ?
Cu1 N4 C10 C11 175.8(5) . . . . ?
Cu1 N4 C14 C13 -173.2(5) . . . . ?
F2 C20 C26 N6 177.1(4) . . . . ?
F2 C20 C26 C27 -2.4(6) . . . . ?
F1 C9 C10 N4 -178.1(5) . . . . ?
F1 C9 C10 C11 3.1(8) . . . . ?
O1 C31 C32 C33 -179.9(5) . . . . ?
O1 C31 C36 O2 0.0(5) . . . . ?
O1 C31 C36 C35 -179.6(5) . . . . ?
O2 C36 C35 C34 179.5(5) . . . . ?
N2 C7 C6 C5 2.1(8) . . . . ?
N2 C7 C20 F2 178.9(4) . . . . ?
N2 C7 C20 C21 61.8(6) . . . . ?
N2 C7 C20 C26 -65.0(6) . . . . ?
N2 C8 C4 C3 -178.1(5) . . . . ?
N2 C8 C4 C5 2.8(8) . . . . ?
N1 C8 C4 C3 3.4(8) . . . . ?
N1 C8 C4 C5 -175.7(5) . . . . ?
N1 C1 C2 C3 2.1(9) . . . . ?
N1 C1 C9 F1 -177.1(4) . . . . ?
N1 C1 C9 C15 64.8(6) . . . . ?
N1 C1 C9 C10 -61.0(6) . . . . ?
N6 C26 C27 C28 -1.0(8) . . . . ?
N5 C21 C20 F2 178.6(4) . . . . ?
N5 C21 C20 C7 -64.7(6) . . . . ?
N5 C21 C20 C26 60.7(5) . . . . ?
N5 C21 C22 C23 0.3(8) . . . . ?
N5 C25 C24 C23 0.1(9) . . . . ?
N3 C19 C18 C17 1.5(9) . . . . ?
N3 C15 C16 C17 1.7(9) . . . . ?
N3 C15 C9 F1 -176.8(5) . . . . ?
N3 C15 C9 C1 -59.0(7) . . . . ?
N3 C15 C9 C10 64.8(6) . . . . ?
N4 C10 C11 C12 -1.6(11) . . . . ?
N4 C14 C13 C12 -2.5(11) . . . . ?
C7 N2 C8 N1 176.8(4) . . . . ?
C7 N2 C8 C4 -1.8(7) . . . . ?
C7 C6 C5 C4 -1.0(8) . . . . ?
C7 C20 C26 N6 61.9(5) . . . . ?
C7 C20 C26 C27 -117.7(5) . . . . ?
C8 N2 C7 C6 -0.7(8) . . . . ?
C8 N2 C7 C20 176.6(4) . . . . ?
C8 N1 C1 C2 -3.2(8) . . . . ?
C8 N1 C1 C9 172.8(5) . . . . ?
O3 S1 N7 S2 -153.9(6) . . . . ?
O3 S1 C37 F5 60.7(4) . . . . ?
O3 S1 C37 F3 -61.4(5) . . . . ?
O3 S1 C37 F4 -179.4(5) . . . . ?
O3 S1A N7A S2A 152.3(11) . . . . ?
O3 S1A C37A F3 -82.6(15) . . . . ?
O3 S1A C37A F4A 173.5(17) . . . . ?
O3 S1A C37A F5A 62(2) . . . . ?
C21 N5 C25 C24 0.9(8) . . . . ?
C21 C20 C26 N6 -65.3(5) . . . . ?
C21 C20 C26 C27 115.1(5) . . . . ?
C21 C22 C23 C24 0.7(9) . . . . ?
C6 C7 C20 F2 -3.7(6) . . . . ?
C6 C7 C20 C21 -120.9(5) . . . . ?
C6 C7 C20 C26 112.4(5) . . . . ?
C6 C5 C4 C8 -1.3(8) . . . . ?
C6 C5 C4 C3 179.7(5) . . . . ?
C20 C7 C6 C5 -175.0(5) . . . . ?
C20 C21 C22 C23 178.3(5) . . . . ?
C20 C26 C27 C28 178.6(5) . . . . ?
C26 N6 C30 C29 -0.1(7) . . . . ?
C26 C27 C28 C29 -1.2(8) . . . . ?
C25 N5 C21 C20 -179.2(4) . . . . ?
C25 N5 C21 C22 -1.1(8) . . . . ?
C25 C24 C23 C22 -0.9(9) . . . . ?
C4 C3 C2 C1 1.8(8) . . . . ?
C1 N1 C8 N2 -178.2(4) . . . . ?
C1 N1 C8 C4 0.4(7) . . . . ?
C1 C9 C10 N4 66.6(6) . . . . ?
C1 C9 C10 C11 -112.2(6) . . . . ?
C31 O1 B1 Cu2 142.7(4) . . . . ?
C31 O1 B1 Cu1 -137.6(4) . . . . ?
C31 O1 B1 O2 2.0(5) . . . . ?
C31 C32 C33 C34 0.0(8) . . . . ?
C31 C36 C35 C34 -0.9(8) . . . . ?
C30 N6 C26 C20 -178.0(4) . . . . ?
C30 N6 C26 C27 1.6(7) . . . . ?
C30 C29 C28 C27 2.6(8) . . . . ?
C19 N3 C15 C16 -1.0(8) . . . . ?
C19 N3 C15 C9 178.2(5) . . . . ?
C15 N3 C19 C18 -0.7(8) . . . . ?
C15 C9 C10 N4 -60.0(6) . . . . ?
C15 C9 C10 C11 121.3(6) . . . . ?
C28 C29 C30 N6 -2.0(8) . . . . ?
C22 C21 C20 F2 0.5(7) . . . . ?
C22 C21 C20 C7 117.2(5) . . . . ?
C22 C21 C20 C26 -117.4(5) . . . . ?
C2 C3 C4 C8 -4.4(8) . . . . ?
C2 C3 C4 C5 174.6(5) . . . . ?
C2 C1 C9 F1 -1.0(7) . . . . ?
C2 C1 C9 C15 -119.2(6) . . . . ?
C2 C1 C9 C10 115.0(6) . . . . ?
C32 C31 C36 O2 -179.6(4) . . . . ?
C32 C31 C36 C35 0.8(8) . . . . ?
C32 C33 C34 C35 -0.2(9) . . . . ?
C16 C15 C9 F1 2.4(8) . . . . ?
C16 C15 C9 C1 120.2(6) . . . . ?
C16 C15 C9 C10 -116.0(6) . . . . ?
C16 C17 C18 C19 -0.8(9) . . . . ?
C9 C1 C2 C3 -173.7(5) . . . . ?
C9 C15 C16 C17 -177.4(5) . . . . ?
C9 C10 C11 C12 177.1(7) . . . . ?
O5 S2 N7 S1 -154.2(7) . . . . ?
O5 S2 C38A F7A 69.5(4) . . . . ?
O5 S2 C38A F6A -52.6(5) . . . . ?
O5 S2 C38A F8A -168.2(4) . . . . ?
O5 S2A N7A S1A 16.1(18) . . . . ?
O5 S2A C38 F7 46.9(6) . . . . ?
O5 S2A C38 F6 -64.5(6) . . . . ?
O5 S2A C38 F8 166.1(4) . . . . ?
C10 N4 C14 C13 0.8(9) . . . . ?
C10 C11 C12 C13 -0.1(12) . . . . ?
C18 C17 C16 C15 -0.8(9) . . . . ?
C36 O2 B1 Cu2 -142.7(4) . . . . ?
C36 O2 B1 Cu1 137.1(4) . . . . ?
C36 O2 B1 O1 -2.0(5) . . . . ?
C36 C31 C32 C33 -0.3(7) . . . . ?
C36 C35 C34 C33 0.7(9) . . . . ?
B1 O1 C31 C32 178.3(5) . . . . ?
B1 O1 C31 C36 -1.3(5) . . . . ?
B1 O2 C36 C31 1.2(5) . . . . ?
B1 O2 C36 C35 -179.2(5) . . . . ?
C14 N4 C10 C9 -177.5(5) . . . . ?
C14 N4 C10 C11 1.3(9) . . . . ?
C14 C13 C12 C11 2.0(12) . . . . ?
N7 S1 C37 F5 -177.2(4) . . . . ?
N7 S1 C37 F3 60.7(5) . . . . ?
N7 S1 C37 F4 -57.3(5) . . . . ?
N7 S2 C38A F7A 177.1(4) . . . . ?
N7 S2 C38A F6A 55.0(4) . . . . ?
N7 S2 C38A F8A -60.6(4) . . . . ?
O4 S1 N7 S2 -17.2(10) . . . . ?
O4 S1 C37 F5 -55.4(4) . . . . ?
O4 S1 C37 F3 -177.5(4) . . . . ?
O4 S1 C37 F4 64.4(4) . . . . ?
C37 S1 N7 S2 93.8(7) . . . . ?
O6 S2 N7 S1 -9.4(11) . . . . ?
O6 S2 C38A F7A -59.8(4) . . . . ?
O6 S2 C38A F6A 178.1(4) . . . . ?
O6 S2 C38A F8A 62.5(4) . . . . ?
C38A S2 N7 S1 101.4(7) . . . . ?
N7A S1A C37A F3 158.4(13) . . . . ?
N7A S1A C37A F4A 54(2) . . . . ?
N7A S1A C37A F5A -57(2) . . . . ?
N7A S2A C38 F7 177.3(6) . . . . ?
N7A S2A C38 F6 65.9(8) . . . . ?
N7A S2A C38 F8 -63.4(8) . . . . ?
O4A S1A N7A S2A 27.5(16) . . . . ?
O4A S1A C37A F3 33.9(18) . . . . ?
O4A S1A C37A F4A -70(2) . . . . ?
O4A S1A C37A F5A 178(2) . . . . ?
O6A S2A N7A S1A 161.5(17) . . . . ?
O6A S2A C38 F7 -73.6(14) . . . . ?
O6A S2A C38 F6 175.0(14) . . . . ?
O6A S2A C38 F8 45.7(15) . . . . ?
C38 S2A N7A S1A -102.0(12) . . . . ?
C37A S1A N7A S2A -91.0(16) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.029 0.213 0.272 123.4 44.1 '0.75 C6H4F2'
2 0.029 0.787 0.728 123.4 44.7 '0.75 C6H4F2'
3 0.471 0.287 0.772 123.4 44.8 '0.75 C6H4F2'
4 0.529 0.713 0.228 123.4 43.9 '0.75 C6H4F2'
