#------------------------------------------------------------------------------
#$Date: 2022-01-12 01:48:11 +0200 (Wed, 12 Jan 2022) $
#$Revision: 271994 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/92/7709283.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_7709283
loop_
_publ_author_name
'Lahiri, Goutam Kumar'
'Panda, Sanjib'
'Huang, Kuo-Wei'
'Singh, Aditi'
'Dey, Sanchaita'
_publ_section_title
;
 Inner-sphere electron transfer at the ruthenium-azo interface
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03934B
_journal_year                    2022
_chemical_formula_moiety         'C48 H42 Cu2 N18, 2(B F4)'
_chemical_formula_sum            'C48 H42 B2 Cu2 F8 N18'
_chemical_formula_weight         1171.69
_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   geom
_audit_creation_date             2021-03-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-08-15 deposited with the CCDC.	2022-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                107.070(3)
_cell_angle_beta                 101.629(4)
_cell_angle_gamma                90.142(3)
_cell_formula_units_Z            2
_cell_length_a                   12.0872(6)
_cell_length_b                   12.9737(4)
_cell_length_c                   18.0164(7)
_cell_measurement_reflns_used    6078
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.1910
_cell_measurement_theta_min      1.7130
_cell_volume                     2639.6(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -349.73  10.27   1.00    5.00  15.59  -6.80 -31.50    --   360
  2  ω   -102.46  21.54   1.00    5.00    --   -6.80 -59.25 -51.92  124
  3  ω    -72.97  19.03   1.00    5.00    --  -27.79  86.55  52.84   92
  4  ω    -49.21  23.79   1.00    5.00    --   -6.86  81.46-164.70   73
  5  φ    -10.27 349.73   1.00    5.00  84.06  -6.80  31.50    --   360
  6  ω    -65.62 -11.62   1.00    5.00    --   -6.86 111.31 -20.43   54
  7  ω   -102.46  21.54   1.00    5.00    --   -6.80 -59.25-123.92  124
  8  φ   -339.92  20.08   1.00    5.00  22.29  -6.80 -59.25    --   360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0589527000
_diffrn_orient_matrix_UB_12      -0.0032210000
_diffrn_orient_matrix_UB_13      -0.0161097000
_diffrn_orient_matrix_UB_21      -0.0082915000
_diffrn_orient_matrix_UB_22      0.0367976000
_diffrn_orient_matrix_UB_23      0.0359902000
_diffrn_orient_matrix_UB_31      0.0077995000
_diffrn_orient_matrix_UB_32      0.0438252000
_diffrn_orient_matrix_UB_33      -0.0148595000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1751
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            112347
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.646
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.047
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         9294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0622
_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)+(0.0823P)²+0.8431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1723
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5946
_reflns_number_total             9294
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03934b2.cif
_cod_data_source_block           Cu_[3](BF4)2
_cod_original_cell_volume        2639.61(19)
_cod_database_code               7709283
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNCuBF4Cl
_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   0.959
_shelx_estimated_absorpt_t_min   0.866
_reflns_odcompleteness_completeness 64.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     38.56
_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. Others
 Sof(F4B)=Sof(F1B)=Sof(F2B)=Sof(F5B)=Sof(F7B)=Sof(F8B)=Sof(F6B)=1-FVAR(1)
 Sof(F4A)=Sof(F1A)=Sof(F2A)=Sof(F5A)=Sof(F7A)=Sof(F8A)=Sof(F6A)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C27(H27), C6(H6), C29(H29), C14(H14), C3(H3), C18(H18), C13(H13),
 C28(H28), C11(H11), C12(H12), C5(H5), C34(H34), C4(H4), C21(H21), C42(H42),
 C45(H45), C37(H37), C19(H19), C35(H35), C44(H44), C20(H20), C43(H43), C36(H36)
3.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C23(H23A,H23B,
 H23C), C47(H47A,H47B,H47C), C39(H39A,H39B,H39C)
;
_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 3.894
_oxdiff_exptl_absorpt_empirical_full_min 0.716
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
Cu1 Cu 0.46005(5) 0.28444(4) 0.64751(3) 0.03516(19) Uani 1 1 d . . . . .
Cu2 Cu 0.52181(5) 0.21646(4) 0.81824(3) 0.03605(19) Uani 1 1 d . . . . .
N1 N 0.3921(3) 0.1327(3) 0.6271(2) 0.0324(9) Uani 1 1 d . . . . .
N10 N 0.6009(3) 0.3705(3) 0.7123(2) 0.0324(9) Uani 1 1 d . . . . .
N5 N 0.4110(3) 0.0623(3) 0.4290(2) 0.0340(9) Uani 1 1 d . . . . .
N3 N 0.3711(3) 0.0710(3) 0.5536(2) 0.0343(9) Uani 1 1 d . . . . .
N2 N 0.4791(3) 0.2109(3) 0.5318(2) 0.0343(9) Uani 1 1 d . . . . .
N8 N 0.6390(3) 0.1006(3) 0.8514(2) 0.0332(9) Uani 1 1 d . . . . .
N7 N 0.6625(3) 0.2531(3) 0.7880(2) 0.0334(9) Uani 1 1 d . . . . .
N9 N 0.7537(3) 0.2038(3) 0.8017(2) 0.0359(10) Uani 1 1 d . . . . .
N4 N 0.3816(3) 0.1250(3) 0.7547(2) 0.0332(9) Uani 1 1 d . . . . .
N12 N 0.7757(3) 0.4113(3) 0.7892(2) 0.0329(9) Uani 1 1 d . . . . .
N6 N 0.2580(3) 0.0113(3) 0.6531(2) 0.0381(10) Uani 1 1 d . . . . .
F3 F 0.0817(3) 0.0557(3) 0.3950(3) 0.0869(12) Uani 1 1 d . . . . .
N13 N 0.3360(3) 0.3827(3) 0.6633(2) 0.0396(10) Uani 1 1 d . . . . .
N16 N 0.4801(4) 0.3158(3) 0.9163(2) 0.0418(11) Uani 1 1 d . . . . .
N11 N 0.8150(3) 0.0504(3) 0.8409(2) 0.0403(10) Uani 1 1 d . . . . .
N14 N 0.3575(4) 0.3750(3) 0.7917(3) 0.0432(11) Uani 1 1 d . . . . .
F4B F 0.0496(18) 0.2368(18) 0.3938(14) 0.090(6) Uani 0.486(14) 1 d . . P A 2
N17 N 0.2128(4) 0.4786(3) 0.7300(3) 0.0490(12) Uani 1 1 d . . . . .
C1 C 0.4186(4) 0.1156(4) 0.5069(3) 0.0336(11) Uani 1 1 d . . . . .
N15 N 0.3264(4) 0.4096(3) 0.8571(3) 0.0487(12) Uani 1 1 d . . . . .
N18 N 0.3707(4) 0.4187(4) 0.9919(3) 0.0553(13) Uani 1 1 d . . . . .
C7 C 0.4716(4) 0.1266(4) 0.3997(3) 0.0346(11) Uani 1 1 d . . . . .
C30 C 0.7551(4) 0.4899(4) 0.7511(3) 0.0338(11) Uani 1 1 d . . . . .
C25 C 0.6467(4) 0.4651(3) 0.7035(3) 0.0338(11) Uani 1 1 d . . . . .
C24 C 0.6812(4) 0.3434(4) 0.7635(3) 0.0318(11) Uani 1 1 d . . . . .
C16 C 0.7345(4) 0.1206(4) 0.8301(3) 0.0356(12) Uani 1 1 d . . . . .
C2 C 0.5149(4) 0.2188(4) 0.4660(3) 0.0352(11) Uani 1 1 d . . . . .
C26 C 0.5988(5) 0.5302(4) 0.6577(3) 0.0399(12) Uani 1 1 d . . . . .
H26 H 0.525190 0.513084 0.624793 0.048 Uiso 1 1 calc R . . . .
C9 C 0.3436(4) 0.0908(4) 0.6761(3) 0.0336(11) Uani 1 1 d . . . . .
C27 C 0.6640(5) 0.6210(4) 0.6627(3) 0.0458(14) Uani 1 1 d . . . . .
H27 H 0.634460 0.667184 0.632232 0.055 Uiso 1 1 calc R . . . .
C17 C 0.6598(4) 0.0103(4) 0.8765(3) 0.0358(12) Uani 1 1 d . . . . .
C010 C 0.2402(4) -0.0077(4) 0.7210(3) 0.0369(12) Uani 1 1 d . . . . .
C6 C 0.4931(4) 0.1126(4) 0.3249(3) 0.0407(12) Uani 1 1 d . . . . .
H6 H 0.462554 0.051462 0.281071 0.049 Uiso 1 1 calc R . . . .
C22 C 0.7697(5) -0.0212(4) 0.8707(3) 0.0414(13) Uani 1 1 d . . . . .
C10 C 0.3177(4) 0.0632(4) 0.7841(3) 0.0390(12) Uani 1 1 d . . . . .
C29 C 0.8201(5) 0.5823(4) 0.7573(3) 0.0407(13) Uani 1 1 d . . . . .
H29 H 0.893109 0.600325 0.791113 0.049 Uiso 1 1 calc R . . . .
C31 C 0.8801(4) 0.4068(4) 0.8448(3) 0.0438(13) Uani 1 1 d . . . . .
H31A H 0.933891 0.365704 0.815545 0.066 Uiso 1 1 calc GR . . . .
H31B H 0.863584 0.371324 0.882837 0.066 Uiso 1 1 calc GR . . . .
H31C H 0.912906 0.480319 0.873427 0.066 Uiso 1 1 calc GR . . . .
C41 C 0.5195(5) 0.3182(4) 0.9956(3) 0.0431(13) Uani 1 1 d . . . . .
C32 C 0.3008(4) 0.4116(4) 0.7309(3) 0.0415(13) Uani 1 1 d . . . . .
C14 C 0.1681(4) -0.0838(4) 0.7321(3) 0.0441(13) Uani 1 1 d . . . . .
H14 H 0.117446 -0.132861 0.688765 0.053 Uiso 1 1 calc R . . . .
C3 C 0.5856(4) 0.2967(4) 0.4561(3) 0.0409(12) Uani 1 1 d . . . . .
H3 H 0.617640 0.357761 0.499572 0.049 Uiso 1 1 calc R . . . .
C33 C 0.2698(4) 0.4343(4) 0.6152(3) 0.0406(12) Uani 1 1 d . . . . .
C18 C 0.5895(5) -0.0473(4) 0.9065(3) 0.0451(13) Uani 1 1 d . . . . .
H18 H 0.515252 -0.027240 0.911702 0.054 Uiso 1 1 calc R . . . .
C13 C 0.1746(4) -0.0835(4) 0.8094(3) 0.0451(13) Uani 1 1 d . . . . .
H13 H 0.127835 -0.134409 0.819734 0.054 Uiso 1 1 calc R . . . .
C28 C 0.7725(5) 0.6462(4) 0.7116(3) 0.0467(14) Uani 1 1 d . . . . .
H28 H 0.814549 0.709185 0.713437 0.056 Uiso 1 1 calc R . . . .
C38 C 0.1941(4) 0.4956(4) 0.6567(4) 0.0491(14) Uani 1 1 d . . . . .
C8 C 0.3434(4) -0.0366(4) 0.3830(3) 0.0420(13) Uani 1 1 d . . . . .
H8A H 0.318625 -0.071213 0.418994 0.063 Uiso 1 1 calc GR . . . .
H8B H 0.388857 -0.085702 0.350596 0.063 Uiso 1 1 calc GR . . . .
H8C H 0.277033 -0.019914 0.348259 0.063 Uiso 1 1 calc GR . . . .
C11 C 0.3204(4) 0.0637(4) 0.8619(3) 0.0420(13) Uani 1 1 d . . . . .
H11 H 0.370275 0.113345 0.905369 0.050 Uiso 1 1 calc R . . . .
C40 C 0.3916(5) 0.3771(4) 0.9180(3) 0.0443(13) Uani 1 1 d . . . . .
C12 C 0.2495(4) -0.0092(4) 0.8741(3) 0.0453(13) Uani 1 1 d . . . . .
H12 H 0.250354 -0.010127 0.926788 0.054 Uiso 1 1 calc R . . . .
C5 C 0.5614(5) 0.1927(4) 0.3178(3) 0.0441(13) Uani 1 1 d . . . . .
H5 H 0.577830 0.186666 0.267322 0.053 Uiso 1 1 calc R . . . .
F1B F 0.1657(15) 0.1820(14) 0.5032(8) 0.092(5) Uani 0.486(14) 1 d . . P A 2
C34 C 0.2700(5) 0.4338(4) 0.5372(3) 0.0484(14) Uani 1 1 d . . . . .
H34 H 0.320250 0.392091 0.507984 0.058 Uiso 1 1 calc R . . . .
C4 C 0.6079(4) 0.2831(4) 0.3825(3) 0.0427(13) Uani 1 1 d . . . . .
H4 H 0.655633 0.335673 0.374840 0.051 Uiso 1 1 calc R . . . .
F2B F 0.1770(19) 0.1498(19) 0.3491(16) 0.163(10) Uani 0.486(14) 1 d . . P A 2
C21 C 0.8154(5) -0.1087(4) 0.8929(3) 0.0533(15) Uani 1 1 d . . . . .
H21 H 0.889750 -0.129074 0.888385 0.064 Uiso 1 1 calc R . . . .
C42 C 0.6085(5) 0.2703(4) 1.0304(3) 0.0484(14) Uani 1 1 d . . . . .
H42 H 0.656098 0.226887 0.999620 0.058 Uiso 1 1 calc R . . . .
F5B F 0.1519(15) 0.6885(19) 1.0049(13) 0.132(9) Uani 0.486(14) 1 d . . P A 2
C46 C 0.4506(5) 0.3826(4) 1.0426(3) 0.0509(15) Uani 1 1 d . . . . .
C45 C 0.4684(6) 0.4004(4) 1.1248(3) 0.0575(17) Uani 1 1 d . . . . .
H45 H 0.422132 0.444543 1.156283 0.069 Uiso 1 1 calc R . . . .
C37 C 0.1189(5) 0.5608(4) 0.6238(4) 0.0584(16) Uani 1 1 d . . . . .
H37 H 0.068364 0.603038 0.652475 0.070 Uiso 1 1 calc R . . . .
C19 C 0.6350(6) -0.1342(4) 0.9279(3) 0.0534(15) Uani 1 1 d . . . . .
H19 H 0.589654 -0.175668 0.947490 0.064 Uiso 1 1 calc R . . . .
C15 C 0.1902(5) -0.0455(4) 0.5730(3) 0.0511(15) Uani 1 1 d . . . . .
H15A H 0.172201 0.006142 0.542783 0.077 Uiso 1 1 calc GR . . . .
H15B H 0.119861 -0.078045 0.578002 0.077 Uiso 1 1 calc GR . . . .
H15C H 0.233677 -0.102283 0.545215 0.077 Uiso 1 1 calc GR . . . .
C35 C 0.1944(5) 0.4961(4) 0.5048(4) 0.0591(16) Uani 1 1 d . . . . .
H35 H 0.190968 0.495772 0.451548 0.071 Uiso 1 1 calc R . . . .
C44 C 0.5562(6) 0.3504(5) 1.1567(4) 0.0628(18) Uani 1 1 d . . . . .
H44 H 0.570474 0.358758 1.211985 0.075 Uiso 1 1 calc R . . . .
C20 C 0.7442(6) -0.1644(5) 0.9222(3) 0.0606(17) Uani 1 1 d . . . . .
H20 H 0.770959 -0.224630 0.938694 0.073 Uiso 1 1 calc R . . . .
C43 C 0.6262(5) 0.2874(5) 1.1109(3) 0.0566(16) Uani 1 1 d . . . . .
H43 H 0.687494 0.255592 1.136158 0.068 Uiso 1 1 calc R . . . .
C23 C 0.9288(5) 0.0521(5) 0.8241(4) 0.0665(18) Uani 1 1 d . . . . .
H23A H 0.935505 -0.013042 0.781179 0.100 Uiso 1 1 calc GR . . . .
H23B H 0.985354 0.054237 0.871942 0.100 Uiso 1 1 calc GR . . . .
H23C H 0.941369 0.116226 0.807883 0.100 Uiso 1 1 calc GR . . . .
C47 C 0.2773(6) 0.4862(5) 1.0139(4) 0.071(2) Uani 1 1 d . . . . .
H47A H 0.236619 0.505656 0.967526 0.106 Uiso 1 1 calc GR . . . .
H47B H 0.308151 0.552112 1.056704 0.106 Uiso 1 1 calc GR . . . .
H47C H 0.225105 0.445767 1.031887 0.106 Uiso 1 1 calc GR . . . .
C36 C 0.1223(5) 0.5602(5) 0.5486(4) 0.0624(17) Uani 1 1 d . . . . .
H36 H 0.074090 0.604735 0.524911 0.075 Uiso 1 1 calc R . . . .
C39 C 0.1462(5) 0.5214(5) 0.7908(4) 0.0652(18) Uani 1 1 d . . . . .
H39A H 0.115865 0.461573 0.805285 0.098 Uiso 1 1 calc GR . . . .
H39B H 0.083618 0.559692 0.769794 0.098 Uiso 1 1 calc GR . . . .
H39C H 0.194780 0.571400 0.837965 0.098 Uiso 1 1 calc GR . . . .
F7B F 0.0627(17) 0.7536(15) 0.9037(10) 0.132(9) Uani 0.486(14) 1 d . . P A 2
F8B F -0.0473(14) 0.7025(18) 0.9803(13) 0.143(9) Uani 0.486(14) 1 d . . P A 2
B1 B 0.1225(6) 0.1591(6) 0.4197(5) 0.0572(19) Uani 1 1 d . . . . .
B2 B 0.0600(7) 0.7225(7) 0.9675(5) 0.062(2) Uani 1 1 d . . . . .
F6B F 0.0620(12) 0.6047(9) 0.9376(9) 0.122(5) Uani 0.486(14) 1 d . . P A 2
F4A F 0.0298(16) 0.2222(14) 0.4202(11) 0.058(3) Uani 0.514(14) 1 d . . P A 1
F1A F 0.1984(18) 0.1901(11) 0.4787(16) 0.192(12) Uani 0.514(14) 1 d . . P A 1
F2A F 0.2106(11) 0.1820(13) 0.3899(9) 0.073(4) Uani 0.514(14) 1 d . . P A 1
F5A F 0.1456(12) 0.7349(17) 1.0213(7) 0.121(8) Uani 0.514(14) 1 d . . P A 1
F7A F 0.079(2) 0.8284(9) 0.9846(15) 0.253(13) Uani 0.514(14) 1 d . . P A 1
F8A F -0.012(2) 0.756(3) 1.0114(11) 0.205(13) Uani 0.514(14) 1 d . . P A 1
F6A F 0.0301(14) 0.690(2) 0.8972(9) 0.197(13) Uani 0.514(14) 1 d . . P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N2 78.85(15) . . ?
N10 Cu1 N1 136.02(15) . . ?
N10 Cu1 N2 110.31(15) . . ?
N13 Cu1 N1 106.59(16) . . ?
N13 Cu1 N10 105.87(16) . . ?
N13 Cu1 N2 118.07(16) . . ?
N7 Cu2 N8 76.74(15) . . ?
N7 Cu2 N4 131.67(16) . . ?
N7 Cu2 N16 118.56(16) . . ?
N4 Cu2 N8 104.11(14) . . ?
N4 Cu2 N16 106.71(16) . . ?
N16 Cu2 N8 109.73(16) . . ?
N3 N1 Cu1 116.4(3) . . ?
N3 N1 C9 112.9(4) . . ?
C9 N1 Cu1 129.3(3) . . ?
C25 N10 Cu1 126.9(3) . . ?
C24 N10 Cu1 127.9(3) . . ?
C24 N10 C25 104.4(4) . . ?
C1 N5 C7 106.5(4) . . ?
C1 N5 C8 126.9(4) . . ?
C7 N5 C8 126.3(4) . . ?
N1 N3 C1 111.3(4) . . ?
C1 N2 Cu1 106.1(3) . . ?
C1 N2 C2 104.6(4) . . ?
C2 N2 Cu1 148.8(3) . . ?
C16 N8 Cu2 105.3(3) . . ?
C16 N8 C17 103.7(4) . . ?
C17 N8 Cu2 150.5(3) . . ?
N9 N7 Cu2 121.4(3) . . ?
N9 N7 C24 112.5(4) . . ?
C24 N7 Cu2 125.2(3) . . ?
N7 N9 C16 111.2(4) . . ?
C9 N4 Cu2 129.3(3) . . ?
C9 N4 C10 104.9(4) . . ?
C10 N4 Cu2 124.3(3) . . ?
C30 N12 C31 124.7(4) . . ?
C24 N12 C30 105.9(4) . . ?
C24 N12 C31 129.3(4) . . ?
C9 N6 C010 106.9(4) . . ?
C9 N6 C15 130.1(4) . . ?
C010 N6 C15 123.0(4) . . ?
C32 N13 Cu1 121.6(4) . . ?
C32 N13 C33 105.4(4) . . ?
C33 N13 Cu1 133.0(3) . . ?
C41 N16 Cu2 128.0(3) . . ?
C40 N16 Cu2 126.1(4) . . ?
C40 N16 C41 104.5(4) . . ?
C16 N11 C22 106.7(4) . . ?
C16 N11 C23 126.4(4) . . ?
C22 N11 C23 126.9(4) . . ?
N15 N14 C32 115.8(5) . . ?
C32 N17 C38 105.5(4) . . ?
C32 N17 C39 129.3(5) . . ?
C38 N17 C39 125.0(5) . . ?
N5 C1 N3 120.8(4) . . ?
N2 C1 N5 113.7(4) . . ?
N2 C1 N3 125.4(4) . . ?
N14 N15 C40 113.6(4) . . ?
C40 N18 C46 106.9(5) . . ?
C40 N18 C47 127.0(5) . . ?
C46 N18 C47 126.0(5) . . ?
N5 C7 C2 105.2(4) . . ?
C6 C7 N5 131.8(4) . . ?
C6 C7 C2 122.9(4) . . ?
N12 C30 C25 106.8(4) . . ?
N12 C30 C29 131.2(5) . . ?
C25 C30 C29 122.0(4) . . ?
C30 C25 N10 108.8(4) . . ?
C30 C25 C26 121.4(4) . . ?
C26 C25 N10 129.8(5) . . ?
N10 C24 N7 119.8(4) . . ?
N10 C24 N12 114.1(4) . . ?
N12 C24 N7 126.1(4) . . ?
N8 C16 N9 124.8(4) . . ?
N8 C16 N11 113.6(4) . . ?
N11 C16 N9 121.6(4) . . ?
N2 C2 C7 109.9(4) . . ?
N2 C2 C3 131.2(4) . . ?
C3 C2 C7 118.9(4) . . ?
C27 C26 C25 116.7(5) . . ?
N4 C9 N1 120.6(4) . . ?
N4 C9 N6 112.5(4) . . ?
N6 C9 N1 126.9(4) . . ?
C26 C27 C28 121.5(5) . . ?
N8 C17 C22 110.2(4) . . ?
N8 C17 C18 129.5(5) . . ?
C22 C17 C18 120.3(4) . . ?
N6 C010 C10 106.1(4) . . ?
N6 C010 C14 131.3(5) . . ?
C14 C010 C10 122.5(5) . . ?
C5 C6 C7 116.0(5) . . ?
N11 C22 C17 105.8(4) . . ?
N11 C22 C21 130.8(5) . . ?
C21 C22 C17 123.4(5) . . ?
N4 C10 C010 109.5(4) . . ?
N4 C10 C11 130.4(5) . . ?
C11 C10 C010 120.0(4) . . ?
C28 C29 C30 116.3(5) . . ?
N16 C41 C46 108.9(5) . . ?
C42 C41 N16 131.2(5) . . ?
C42 C41 C46 119.9(5) . . ?
N13 C32 N14 117.4(5) . . ?
N13 C32 N17 113.1(5) . . ?
N17 C32 N14 129.5(5) . . ?
C13 C14 C010 116.2(5) . . ?
C4 C3 C2 118.5(5) . . ?
N13 C33 C38 109.2(5) . . ?
N13 C33 C34 130.5(5) . . ?
C38 C33 C34 120.2(5) . . ?
C19 C18 C17 116.0(5) . . ?
C14 C13 C12 121.8(5) . . ?
C29 C28 C27 122.0(5) . . ?
N17 C38 C33 106.7(5) . . ?
N17 C38 C37 131.2(5) . . ?
C33 C38 C37 122.1(6) . . ?
C12 C11 C10 118.3(5) . . ?
N16 C40 N15 129.0(5) . . ?
N16 C40 N18 113.3(5) . . ?
N18 C40 N15 117.4(5) . . ?
C11 C12 C13 121.1(5) . . ?
C6 C5 C4 122.4(5) . . ?
C35 C34 C33 117.3(5) . . ?
C3 C4 C5 121.3(5) . . ?
C22 C21 C20 115.2(6) . . ?
C43 C42 C41 117.8(5) . . ?
B2 F5B F6B 59.6(11) . . ?
N18 C46 C41 106.4(5) . . ?
N18 C46 C45 131.2(5) . . ?
C45 C46 C41 122.4(6) . . ?
C44 C45 C46 115.8(6) . . ?
C36 C37 C38 116.4(6) . . ?
C18 C19 C20 123.3(5) . . ?
C34 C35 C36 121.4(6) . . ?
C45 C44 C43 122.3(6) . . ?
C19 C20 C21 121.8(5) . . ?
C42 C43 C44 121.6(6) . . ?
C37 C36 C35 122.5(6) . . ?
F3 B1 F4B 117.0(10) . . ?
F3 B1 F1B 105.0(9) . . ?
F3 B1 F2B 95.0(11) . . ?
F3 B1 F4A 106.8(9) . . ?
F3 B1 F2A 116.5(9) . . ?
F4B B1 F2B 87.8(13) . . ?
F1B B1 F4B 117.2(13) . . ?
F1B B1 F2B 133.9(12) . . ?
F1A B1 F3 119.3(12) . . ?
F1A B1 F4A 114.7(13) . . ?
F1A B1 F2A 77.2(18) . . ?
F2A B1 F4A 120.4(10) . . ?
F5B B2 F7B 120.5(12) . . ?
F5B B2 F8B 121.4(12) . . ?
F5B B2 F6B 69.2(13) . . ?
F7B B2 F8B 116.3(13) . . ?
F7B B2 F6B 103.0(11) . . ?
F8B B2 F6B 85.6(12) . . ?
F5A B2 F7A 81.6(13) . . ?
F5A B2 F8A 97.9(15) . . ?
F8A B2 F7A 79.6(18) . . ?
F6A B2 F5A 141.6(14) . . ?
F6A B2 F7A 105.2(17) . . ?
F6A B2 F8A 120.4(15) . . ?
B2 F6B F5B 51.3(7) . . ?
B1 F1A F2A 55.1(14) . . ?
B1 F2A F1A 47.6(8) . . ?
B2 F5A F7A 51.4(9) . . ?
B2 F7A F5A 47.0(7) . . ?
B2 F7A F8A 49.1(10) . . ?
F8A F7A F5A 69.3(11) . . ?
B2 F8A F7A 51.3(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.032(4) . ?
Cu1 N10 1.983(4) . ?
Cu1 N2 2.083(4) . ?
Cu1 N13 1.980(4) . ?
Cu2 N8 2.195(4) . ?
Cu2 N7 1.984(4) . ?
Cu2 N4 2.000(4) . ?
Cu2 N16 2.015(4) . ?
N1 N3 1.304(5) . ?
N1 C9 1.381(6) . ?
N10 C25 1.409(6) . ?
N10 C24 1.322(6) . ?
N5 C1 1.355(6) . ?
N5 C7 1.386(6) . ?
N5 C8 1.449(6) . ?
N3 C1 1.360(6) . ?
N2 C1 1.343(6) . ?
N2 C2 1.372(6) . ?
N8 C16 1.336(6) . ?
N8 C17 1.381(6) . ?
N7 N9 1.293(5) . ?
N7 C24 1.399(6) . ?
N9 C16 1.361(6) . ?
N4 C9 1.334(6) . ?
N4 C10 1.390(6) . ?
N12 C30 1.385(6) . ?
N12 C24 1.355(6) . ?
N12 C31 1.458(6) . ?
N6 C9 1.370(6) . ?
N6 C010 1.372(6) . ?
N6 C15 1.481(6) . ?
F3 B1 1.342(8) . ?
N13 C32 1.321(6) . ?
N13 C33 1.380(6) . ?
N16 C41 1.404(7) . ?
N16 C40 1.335(7) . ?
N11 C16 1.358(6) . ?
N11 C22 1.363(6) . ?
N11 C23 1.468(7) . ?
N14 N15 1.265(6) . ?
N14 C32 1.379(6) . ?
F4B B1 1.46(2) . ?
N17 C32 1.376(6) . ?
N17 C38 1.377(7) . ?
N17 C39 1.468(7) . ?
N15 C40 1.389(7) . ?
N18 C40 1.357(6) . ?
N18 C46 1.373(7) . ?
N18 C47 1.476(7) . ?
C7 C2 1.427(6) . ?
C7 C6 1.384(7) . ?
C30 C25 1.392(7) . ?
C30 C29 1.396(6) . ?
C25 C26 1.395(7) . ?
C2 C3 1.395(7) . ?
C26 C27 1.386(7) . ?
C27 C28 1.403(7) . ?
C17 C22 1.406(7) . ?
C17 C18 1.411(7) . ?
C010 C10 1.403(7) . ?
C010 C14 1.399(6) . ?
C6 C5 1.376(7) . ?
C22 C21 1.391(7) . ?
C10 C11 1.394(7) . ?
C29 C28 1.381(7) . ?
C41 C42 1.376(8) . ?
C41 C46 1.408(7) . ?
C14 C13 1.379(7) . ?
C3 C4 1.368(7) . ?
C33 C38 1.400(7) . ?
C33 C34 1.403(7) . ?
C18 C19 1.377(7) . ?
C13 C12 1.421(7) . ?
C38 C37 1.405(8) . ?
C11 C12 1.368(7) . ?
C5 C4 1.407(7) . ?
F1B B1 1.429(17) . ?
C34 C35 1.377(7) . ?
F2B B1 1.52(3) . ?
C21 C20 1.395(8) . ?
C42 C43 1.374(7) . ?
F5B B2 1.325(17) . ?
F5B F6B 1.59(3) . ?
C46 C45 1.400(8) . ?
C45 C44 1.361(9) . ?
C37 C36 1.362(9) . ?
C19 C20 1.393(8) . ?
C35 C36 1.403(8) . ?
C44 C43 1.397(8) . ?
F7B B2 1.332(14) . ?
F8B B2 1.399(16) . ?
B1 F4A 1.39(2) . ?
B1 F1A 1.219(16) . ?
B1 F2A 1.353(17) . ?
B2 F6B 1.465(14) . ?
B2 F5A 1.240(15) . ?
B2 F7A 1.326(14) . ?
B2 F8A 1.286(16) . ?
B2 F6A 1.189(15) . ?
F1A F2A 1.61(3) . ?
F5A F7A 1.68(2) . ?
F7A F8A 1.67(3) . ?
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 -0.010 0.251 0.679 144.4 43.4 ?
2 0.010 0.749 0.321 144.4 43.4 ?
