#------------------------------------------------------------------------------
#$Date: 2025-03-07 18:30:27 +0200 (Fri, 07 Mar 2025) $
#$Revision: 298328 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705256.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_7705256
loop_
_publ_author_name
'Onn, Chee S.'
'Hill, Anthony F.'
'Olding, Angus'
_publ_section_title
;
 Metal coordination of phosphoniocarbynes.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12731
_journal_page_last               12741
_journal_paper_doi               10.1039/d0dt02737e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C52 H66 B2 Cl2 Cu2 N12 O4 P2 W2, 2(F6 P)'
_chemical_formula_sum            'C52 H66 B2 Cl2 Cu2 F12 N12 O4 P4 W2'
_chemical_formula_weight         1862.34
_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_date             2020-07-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_audit_update_record
;
2020-08-05 deposited with the CCDC.	2020-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                111.350(6)
_cell_angle_beta                 100.699(5)
_cell_angle_gamma                90.294(5)
_cell_formula_units_Z            2
_cell_length_a                   13.3582(8)
_cell_length_b                   16.9977(10)
_cell_length_c                   17.9256(11)
_cell_measurement_reflns_used    6357
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      70.3870
_cell_measurement_theta_min      4.1660
_cell_volume                     3713.2(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00  26.00   1.00    7.50    --  -35.53   0.00  60.00  121
  2  ω    -52.00  19.00   1.00    7.50    --  -35.53  57.00  90.00   71
  3  ω     27.00  87.00   1.00    7.50    --   35.53-125.00   0.00   60
  4  ω    -30.00  50.00   1.00    7.50    --   35.53 -57.00-150.00   80
  5  ω     11.00  74.00   1.00    7.50    --   35.53 -99.00 150.00   63
  6  ω     40.00 109.00   1.00   30.00    --  105.15-111.00-150.00   69
  7  ω     35.00 126.00   1.00   30.00    --  105.15 -30.00 -90.00   91
  8  ω     49.00 132.00   1.00   30.00    --  105.15 -77.00-120.00   83
  9  ω     89.00 172.00   1.00   30.00    --  105.15  61.00 -60.00   83
 10  ω     36.00 127.00   1.00   30.00    --  105.15 -30.00   0.00   91
 11  ω     48.00  94.00   1.00   30.00    --  105.15 -61.00-180.00   46
 12  ω     95.00 123.00   1.00   30.00    --  105.15 -61.00-180.00   28
 13  ω     36.00 109.00   1.00   30.00    --  105.15-111.00  60.00   73
 14  ω    107.00 173.00   1.00   30.00    --  105.15  77.00 -30.00   66
 15  ω     59.00 132.00   1.00   30.00    --  105.15 -77.00  30.00   73
 16  ω     34.00 134.00   1.00   30.00    --  105.15 -15.00 150.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0226294000
_diffrn_orient_matrix_UB_12      -0.0741817000
_diffrn_orient_matrix_UB_13      -0.0834367000
_diffrn_orient_matrix_UB_21      -0.0603883000
_diffrn_orient_matrix_UB_22      -0.0503423000
_diffrn_orient_matrix_UB_23      0.0356374000
_diffrn_orient_matrix_UB_31      -0.0985071000
_diffrn_orient_matrix_UB_32      0.0386322000
_diffrn_orient_matrix_UB_33      -0.0253481000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0928
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20370
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.558
_diffrn_reflns_theta_min         3.878
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.381
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_description       plate
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.052
_refine_diff_density_max         2.837
_refine_diff_density_min         -1.944
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         13639
_refine_ls_number_restraints     142
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0797
_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)+(0.0456P)²+86.2570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.2025
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9649
_reflns_number_total             13639
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02737e2.cif
_cod_data_source_block           Compound_5
_cod_depositor_comments
;
Adding full bibliography for 7705254--7705258.cif.

2025-03-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C26 H33 B Cl Cu F6 N6 O2 P2 W'
_cod_original_formula_weight         931.17
_cod_original_formula_moiety       '0.5(C52 H66 B2 Cl2 Cu2 N12 O4 P2 W2), F6 P'
_cod_original_formula_units_Z            4
_cod_database_code               7705256
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C36 H48 Cu1 B1 F6 N6 O2 P2 W1'
_chemical_oxdiff_usercomment     D/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.
;
_reflns_odcompleteness_completeness 97.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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. Restrained distances
 B1A-H1A
 1.1 with sigma of 0.02
3. Rigid bond restraints
 C26, C25, C24, C23, C22, C21
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C18, C17, C16, C15, C14
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C13, C12, C11, C10, C9
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C8, C7, C6, C5, C4
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C26 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C18 \\sim C17 \\sim C16 \\sim C15 \\sim C14: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 1.7A
C13 \\sim C12 \\sim C11 \\sim C10 \\sim C9: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 1.7A
C8 \\sim C7 \\sim C6 \\sim C5 \\sim C4: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 1.7A
Uanis(N1A) = Uanis(N5A)
5.a Aromatic/amide H refined with riding coordinates:
 C11A(H11A), C26A(H26A), C6A(H6A), C25A(H25A), C16A(H16A), C22A(H22A),
 C23A(H23A), C6(H6), C16(H16), C26(H26), C24A(H24A), C22(H22), C11(H11),
 C25(H25), C23(H23), C24(H24)
5.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C19A(H19A,H19B,H19C), C4A(H4AA,H4AB,H4AC), C9A(H9AA,H9AB,
 H9AC), C8A(H8AA,H8AB,H8AC), C14A(H14A,H14B,H14C), C20A(H20A,H20B,H20C), C9(H9A,
 H9B,H9C), C13A(H13A,H13B,H13C), C14(H14D,H14E,H14F), C18A(H18A,H18B,H18C),
 C8(H8A,H8B,H8C), C19(H19D,H19E,H19F), C18(H18D,H18E,H18F), C13(H13D,H13E,H13F),
  C20(H20D,H20E,H20F)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 120 electrons were 
found in a volume of 547 Ang³ in 2 voids per unit cell. 
This is consistent with the presence of 2[CHCl3] per 
Asymmetric Unit which account for 464 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_ins_header
;
TITL CO_AO_WCP_CuCl_scale in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184  13.358246  16.997692  17.925632 111.3499 100.6986  90.2939
ZERR    4.00   0.000810   0.001030   0.001067   0.0056   0.0050   0.0049
LATT  1
SFAC C H B N O F P Cu W
UNIT 144.00 192.00 4.00 24.00 8.00 24.00 8.00 4.00 4.00
TREF
HKLF 4
END
;
_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 1.667
_oxdiff_exptl_absorpt_empirical_full_min 0.347
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
W1A W 0.61974(5) 0.18275(4) 0.29984(3) 0.03296(16) Uani 1 1 d . . . . .
W1 W 0.50629(5) -0.32203(4) 0.17306(3) 0.03429(16) Uani 1 1 d . . . . .
Cu1A Cu 0.61250(14) 0.01440(11) 0.22822(10) 0.0296(4) Uani 1 1 d . . . . .
Cu1 Cu 0.50207(14) -0.16735(11) 0.16499(10) 0.0332(4) Uani 1 1 d . . . . .
Cl1 Cl 0.4481(2) -0.04047(19) 0.16193(18) 0.0379(7) Uani 1 1 d . . . . .
Cl1A Cl 0.6686(3) -0.1178(2) 0.1895(2) 0.0449(7) Uani 1 1 d . . . . .
P1A P 0.8439(3) 0.0735(2) 0.31973(19) 0.0374(7) Uani 1 1 d . . . . .
P2A P -0.0255(3) -0.2952(3) -0.1284(2) 0.0514(9) Uani 1 1 d . . . . .
P2 P 0.1525(3) -0.0978(3) 0.3852(3) 0.0546(10) Uani 1 1 d . . . . .
P1 P 0.2730(3) -0.2602(3) 0.0937(3) 0.0621(12) Uani 1 1 d . . . . .
N3A N 0.4817(8) 0.1396(6) 0.3273(6) 0.031(2) Uani 1 1 d . . . . .
N4A N 0.3882(8) 0.1502(7) 0.2892(6) 0.035(2) Uani 1 1 d . . . . .
N5A N 0.5301(8) 0.1563(7) 0.1764(6) 0.0361(17) Uani 1 1 d . . . . .
N6A N 0.4300(9) 0.1665(7) 0.1659(7) 0.041(3) Uani 1 1 d . . . . .
O2 O 0.3918(9) -0.4706(7) 0.0127(6) 0.056(3) Uani 1 1 d . . . . .
N1A N 0.5404(8) 0.3030(7) 0.3284(6) 0.0361(17) Uani 1 1 d . . . . .
N3 N 0.6149(10) -0.2483(7) 0.2831(7) 0.044(3) Uani 1 1 d . . . . .
O2A O 0.7954(10) 0.2852(8) 0.2701(8) 0.071(3) Uani 1 1 d . . . . .
F6A F -0.1305(8) -0.3297(8) -0.1178(7) 0.076(3) Uani 1 1 d . . . . .
N2A N 0.4372(10) 0.2936(7) 0.2947(7) 0.042(3) Uani 1 1 d . . . . .
N5 N 0.6322(8) -0.3215(7) 0.1111(7) 0.041(3) Uani 1 1 d . . . . .
O1 O 0.3624(10) -0.3456(8) 0.2867(8) 0.070(3) Uani 1 1 d . . . . .
F4 F 0.2432(8) -0.0441(8) 0.4556(6) 0.086(4) Uani 1 1 d . . . . .
N4 N 0.7162(10) -0.2654(8) 0.2930(7) 0.050(3) Uani 1 1 d . . . . .
N6 N 0.7291(9) -0.3252(8) 0.1464(8) 0.050(3) Uani 1 1 d . . . . .
N1 N 0.5797(10) -0.4294(7) 0.1987(7) 0.044(3) Uani 1 1 d . . . . .
O1A O 0.7230(10) 0.2581(8) 0.4881(6) 0.069(3) Uani 1 1 d . . . . .
C4 C 0.4398(12) -0.5344(9) 0.1820(11) 0.054(4) Uani 1 1 d . U . . .
H4A H 0.405743 -0.497640 0.222544 0.081 Uiso 1 1 calc R U . . .
H4B H 0.437297 -0.590203 0.183490 0.081 Uiso 1 1 calc R U . . .
H4C H 0.406524 -0.536739 0.128828 0.081 Uiso 1 1 calc R U . . .
C1A C 0.7174(9) 0.1032(8) 0.2942(7) 0.032(3) Uani 1 1 d . . . . .
F2 F 0.0620(10) -0.1485(10) 0.3128(7) 0.110(5) Uani 1 1 d . . . . .
F3A F -0.0800(10) -0.2431(10) -0.1752(11) 0.127(6) Uani 1 1 d . . . . .
C3 C 0.4297(12) -0.4182(11) 0.0701(10) 0.050(4) Uani 1 1 d . . . . .
C1 C 0.4022(12) -0.2585(8) 0.1419(9) 0.046(3) Uani 1 1 d . . . . .
F1A F 0.0800(8) -0.2624(11) -0.1388(10) 0.111(5) Uani 1 1 d . . . . .
C2 C 0.4114(14) -0.3374(10) 0.2442(9) 0.056(4) Uani 1 1 d . . . . .
C5A C 0.5644(14) 0.3833(9) 0.3763(9) 0.053(4) Uani 1 1 d . . . . .
N2 N 0.6856(10) -0.4232(8) 0.2162(9) 0.057(3) Uani 1 1 d . . . . .
C11A C 0.3629(11) 0.0754(10) 0.3627(9) 0.047(3) Uani 1 1 d . . . . .
H11A H 0.331537 0.044501 0.386653 0.056 Uiso 1 1 calc R U . . .
F5A F 0.0323(10) -0.3548(11) -0.0894(12) 0.139(7) Uani 1 1 d . . . . .
C21A C 0.8983(10) 0.0304(9) 0.2303(8) 0.040(3) Uani 1 1 d . . . . .
C26A C 0.9104(11) -0.0548(10) 0.1974(9) 0.048(4) Uani 1 1 d . . . . .
H26A H 0.892676 -0.090514 0.222570 0.058 Uiso 1 1 calc R U . . .
C10A C 0.4678(12) 0.0941(8) 0.3728(8) 0.043(3) Uani 1 1 d . . . . .
F4A F -0.0378(13) -0.3752(9) -0.2116(9) 0.121(5) Uani 1 1 d . . . . .
C6A C 0.4746(14) 0.4286(9) 0.3763(10) 0.057(4) Uani 1 1 d . . . . .
H6A H 0.468804 0.485415 0.406104 0.068 Uiso 1 1 calc R U . . .
C2A C 0.6861(11) 0.2311(9) 0.4221(9) 0.046(3) Uani 1 1 d . . . . .
C12A C 0.3158(12) 0.1122(10) 0.3103(10) 0.051(4) Uani 1 1 d . . . . .
C7A C 0.4009(13) 0.3712(9) 0.3238(9) 0.049(4) Uani 1 1 d . . . . .
C25A C 0.9494(11) -0.0876(11) 0.1260(9) 0.049(4) Uani 1 1 d . . . . .
H25A H 0.957966 -0.145197 0.103395 0.059 Uiso 1 1 calc R U . . .
C3A C 0.7312(11) 0.2483(9) 0.2812(10) 0.049(4) Uani 1 1 d . . . . .
C19A C 0.8428(11) -0.0022(11) 0.3684(9) 0.053(4) Uani 1 1 d . . . . .
H19A H 0.803706 -0.053348 0.330671 0.080 Uiso 1 1 calc R U . . .
H19B H 0.812459 0.020910 0.415595 0.080 Uiso 1 1 calc R U . . .
H19C H 0.911562 -0.014538 0.384803 0.080 Uiso 1 1 calc R U . . .
C16A C 0.4667(14) 0.1092(10) 0.0441(8) 0.054(4) Uani 1 1 d . . . . .
H16A H 0.461505 0.086270 -0.012328 0.064 Uiso 1 1 calc R U . . .
C4A C 0.6703(13) 0.4198(10) 0.4231(11) 0.069(5) Uani 1 1 d . . . . .
H4AA H 0.681403 0.413905 0.475205 0.103 Uiso 1 1 calc R U . . .
H4AB H 0.677610 0.478775 0.431249 0.103 Uiso 1 1 calc R U . . .
H4AC H 0.719638 0.390126 0.392724 0.103 Uiso 1 1 calc R U . . .
C9A C 0.5561(13) 0.0706(10) 0.4246(9) 0.054(4) Uani 1 1 d . . . . .
H9AA H 0.593484 0.030017 0.389765 0.081 Uiso 1 1 calc R U . . .
H9AB H 0.530437 0.046568 0.458840 0.081 Uiso 1 1 calc R U . . .
H9AC H 0.600464 0.120464 0.458099 0.081 Uiso 1 1 calc R U . . .
C22A C 0.9223(12) 0.0858(11) 0.1927(9) 0.051(4) Uani 1 1 d . . . . .
H22A H 0.911681 0.142997 0.214492 0.061 Uiso 1 1 calc R U . . .
C10 C 0.6025(16) -0.1830(10) 0.3512(9) 0.063(3) Uani 1 1 d . U . . .
C17 C 0.7925(12) -0.3216(10) 0.0979(12) 0.058(3) Uani 1 1 d . U . . .
C17A C 0.3877(12) 0.1373(9) 0.0847(8) 0.046(4) Uani 1 1 d . . . . .
F2A F -0.0074(14) -0.2251(12) -0.0444(9) 0.164(9) Uani 1 1 d . . . . .
C15A C 0.5567(12) 0.1215(9) 0.1036(7) 0.041(3) Uani 1 1 d . . . . .
C15 C 0.6363(13) -0.3126(9) 0.0408(9) 0.046(3) Uani 1 1 d . U . . .
C23A C 0.9624(15) 0.0529(12) 0.1223(11) 0.068(5) Uani 1 1 d . . . . .
H23A H 0.980563 0.088885 0.097599 0.081 Uiso 1 1 calc R U . . .
C5 C 0.5449(12) -0.5021(9) 0.1985(9) 0.047(3) Uani 1 1 d . U . . .
C21 C 0.1973(12) -0.3386(11) 0.1101(13) 0.066(4) Uani 1 1 d . U . . .
C8A C 0.2871(11) 0.3852(10) 0.3005(10) 0.053(4) Uani 1 1 d . . . . .
H8AA H 0.268686 0.371867 0.242650 0.080 Uiso 1 1 calc R U . . .
H8AB H 0.275963 0.443308 0.329085 0.080 Uiso 1 1 calc R U . . .
H8AC H 0.245766 0.349096 0.315379 0.080 Uiso 1 1 calc R U . . .
C14A C 0.6605(14) 0.1006(11) 0.0883(9) 0.058(4) Uani 1 1 d . . . . .
H14A H 0.707276 0.150097 0.116547 0.087 Uiso 1 1 calc R U . . .
H14B H 0.659155 0.081545 0.030724 0.087 Uiso 1 1 calc R U . . .
H14C H 0.682262 0.056583 0.107867 0.087 Uiso 1 1 calc R U . . .
C20A C 0.9269(12) 0.1642(12) 0.3904(10) 0.063(5) Uani 1 1 d . . . . .
H20A H 0.994185 0.146979 0.403162 0.094 Uiso 1 1 calc R U . . .
H20B H 0.900698 0.188237 0.439656 0.094 Uiso 1 1 calc R U . . .
H20C H 0.929972 0.205794 0.366094 0.094 Uiso 1 1 calc R U . . .
B1A B 0.3781(12) 0.2071(10) 0.2387(9) 0.039(3) Uani 1 1 d D . . . .
C6 C 0.6313(13) -0.5459(10) 0.2157(10) 0.055(3) Uani 1 1 d . U . . .
H6 H 0.630035 -0.599350 0.218625 0.066 Uiso 1 1 calc R U . . .
F5 F 0.2201(16) -0.1026(15) 0.3243(11) 0.221(14) Uani 1 1 d . . . . .
C9 C 0.5004(17) -0.1489(11) 0.3619(11) 0.078(4) Uani 1 1 d . U . . .
H9A H 0.474344 -0.129226 0.318684 0.117 Uiso 1 1 calc R U . . .
H9B H 0.508013 -0.102667 0.413641 0.117 Uiso 1 1 calc R U . . .
H9C H 0.453688 -0.192890 0.360130 0.117 Uiso 1 1 calc R U . . .
C7 C 0.7163(14) -0.4948(11) 0.2269(12) 0.063(4) Uani 1 1 d . U . . .
F3 F 0.0794(13) -0.0840(16) 0.4437(8) 0.189(11) Uani 1 1 d . . . . .
C16 C 0.7382(14) -0.3111(11) 0.0316(11) 0.063(3) Uani 1 1 d . U . . .
H16 H 0.762834 -0.304351 -0.011130 0.076 Uiso 1 1 calc R U . . .
C13A C 0.2047(12) 0.1098(12) 0.2780(12) 0.064(5) Uani 1 1 d . . . . .
H13A H 0.183790 0.166481 0.293518 0.096 Uiso 1 1 calc R U . . .
H13B H 0.167500 0.078058 0.300182 0.096 Uiso 1 1 calc R U . . .
H13C H 0.190997 0.083129 0.219483 0.096 Uiso 1 1 calc R U . . .
C14 C 0.5425(14) -0.3015(11) -0.0138(9) 0.061(4) Uani 1 1 d . U . . .
H14D H 0.494448 -0.349834 -0.030514 0.091 Uiso 1 1 calc R U . . .
H14E H 0.560856 -0.296171 -0.061143 0.091 Uiso 1 1 calc R U . . .
H14F H 0.512225 -0.251313 0.015339 0.091 Uiso 1 1 calc R U . . .
C12 C 0.7640(18) -0.2089(14) 0.3688(13) 0.085(5) Uani 1 1 d . U . . .
C26 C 0.1713(12) -0.3162(13) 0.1857(14) 0.074(4) Uani 1 1 d . U . . .
H26 H 0.186382 -0.260299 0.221890 0.089 Uiso 1 1 calc R U . . .
C24A C 0.9756(13) -0.0327(13) 0.0885(10) 0.063(5) Uani 1 1 d . . . . .
H24A H 1.001751 -0.054027 0.041028 0.075 Uiso 1 1 calc R U . . .
C22 C 0.1722(14) -0.4224(13) 0.0571(15) 0.080(4) Uani 1 1 d . U . . .
H22 H 0.186960 -0.439923 0.005090 0.096 Uiso 1 1 calc R U . . .
C18A C 0.2755(14) 0.1350(12) 0.0507(10) 0.068(5) Uani 1 1 d . . . . .
H18A H 0.239623 0.089466 0.057054 0.102 Uiso 1 1 calc R U . . .
H18B H 0.265457 0.126215 -0.006276 0.102 Uiso 1 1 calc R U . . .
H18C H 0.249849 0.187740 0.079637 0.102 Uiso 1 1 calc R U . . .
C8 C 0.8266(14) -0.5093(13) 0.2447(15) 0.085(6) Uani 1 1 d . U . . .
H8A H 0.859177 -0.503186 0.203487 0.127 Uiso 1 1 calc R U . . .
H8B H 0.833136 -0.565473 0.244905 0.127 Uiso 1 1 calc R U . . .
H8C H 0.858655 -0.468628 0.297288 0.127 Uiso 1 1 calc R U . . .
C11 C 0.693(2) -0.1592(13) 0.4025(11) 0.087(5) Uani 1 1 d . U . . .
H11 H 0.705173 -0.115236 0.453400 0.105 Uiso 1 1 calc R U . . .
F1 F 0.1831(18) -0.1762(12) 0.390(2) 0.263(18) Uani 1 1 d . . . . .
F6 F 0.1221(18) -0.0143(14) 0.3784(17) 0.204(12) Uani 1 1 d . . . . .
C25 C 0.1245(16) -0.3718(15) 0.2109(17) 0.090(5) Uani 1 1 d . U . . .
H25 H 0.106706 -0.354026 0.261958 0.108 Uiso 1 1 calc R U . . .
B1 B 0.7517(16) -0.3417(14) 0.2272(15) 0.064(6) Uani 1 1 d . . . . .
C19 C 0.2217(16) -0.1616(13) 0.131(2) 0.120(12) Uani 1 1 d . . . . .
H19D H 0.227340 -0.144000 0.189187 0.180 Uiso 1 1 calc R U . . .
H19E H 0.151096 -0.166532 0.105196 0.180 Uiso 1 1 calc R U . . .
H19F H 0.258800 -0.120304 0.119523 0.180 Uiso 1 1 calc R U . . .
C23 C 0.1262(16) -0.4795(14) 0.0800(17) 0.090(5) Uani 1 1 d . U . . .
H23 H 0.108904 -0.535157 0.043818 0.108 Uiso 1 1 calc R U . . .
C24 C 0.1055(17) -0.4528(15) 0.1587(17) 0.091(5) Uani 1 1 d . U . . .
H24 H 0.077721 -0.492351 0.175418 0.109 Uiso 1 1 calc R U . . .
C18 C 0.9071(14) -0.3201(14) 0.1235(16) 0.091(6) Uani 1 1 d . U . . .
H18D H 0.930019 -0.275369 0.175754 0.137 Uiso 1 1 calc R U . . .
H18E H 0.939609 -0.310700 0.083702 0.137 Uiso 1 1 calc R U . . .
H18F H 0.924490 -0.373429 0.127439 0.137 Uiso 1 1 calc R U . . .
C13 C 0.8761(18) -0.2128(16) 0.3967(15) 0.115(7) Uani 1 1 d . U . . .
H13D H 0.888131 -0.266957 0.400492 0.172 Uiso 1 1 calc R U . . .
H13E H 0.899426 -0.168797 0.449300 0.172 Uiso 1 1 calc R U . . .
H13F H 0.912448 -0.205150 0.358066 0.172 Uiso 1 1 calc R U . . .
C20 C 0.2702(16) -0.289(2) -0.0127(16) 0.145(15) Uani 1 1 d . . . . .
H20D H 0.291206 -0.344890 -0.034841 0.217 Uiso 1 1 calc R U . . .
H20E H 0.315949 -0.249544 -0.020225 0.217 Uiso 1 1 calc R U . . .
H20F H 0.202076 -0.286328 -0.040275 0.217 Uiso 1 1 calc R U . . .
H1 H 0.835(11) -0.350(9) 0.247(9) 0.05(4) Uiso 1 1 d . . . . .
H1A H 0.296(3) 0.211(7) 0.217(6) 0.01(3) Uiso 1 1 d D . . . .
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'
Cl Cl 0.3639 0.7018 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -10 7 0.0585
3 10 -7 0.0483
-8 2 -1 0.0379
8 -1 0 0.0329
-4 -6 11 0.0820
2 7 -11 0.0571
-8 4 0 0.0349
8 -5 1 0.0393
1 3 9 0.0603
-1 -3 -9 0.0523
-7 7 0 0.0291
6 -7 -1 0.0288
1 9 2 0.0245
-2 -9 -2 0.0222
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
N3A W1A Cu1A 76.5(3) . . ?
N3A W1A N5A 86.6(4) . . ?
N3A W1A N1A 81.0(4) . . ?
N5A W1A Cu1A 76.3(3) . . ?
N5A W1A N1A 82.6(4) . . ?
N1A W1A Cu1A 149.8(3) . . ?
C1A W1A Cu1A 46.2(4) . . ?
C1A W1A N3A 110.2(5) . . ?
C1A W1A N5A 108.8(4) . . ?
C1A W1A N1A 164.0(5) . . ?
C1A W1A C2A 83.8(5) . . ?
C1A W1A C3A 83.0(6) . . ?
C2A W1A Cu1A 115.0(4) . . ?
C2A W1A N3A 90.5(5) . . ?
C2A W1A N5A 167.3(5) . . ?
C2A W1A N1A 84.7(5) . . ?
C3A W1A Cu1A 116.2(4) . . ?
C3A W1A N3A 166.5(5) . . ?
C3A W1A N5A 92.0(5) . . ?
C3A W1A N1A 85.5(5) . . ?
C3A W1A C2A 87.9(6) . . ?
N3 W1 Cu1 78.6(3) . . ?
N3 W1 N5 84.7(5) . . ?
N3 W1 N1 82.0(4) . . ?
N5 W1 Cu1 78.5(3) . . ?
N5 W1 N1 84.6(4) . . ?
N1 W1 Cu1 155.4(3) . . ?
C3 W1 Cu1 115.0(4) . . ?
C3 W1 N3 163.9(5) . . ?
C3 W1 N5 89.5(5) . . ?
C3 W1 N1 82.4(5) . . ?
C1 W1 Cu1 45.4(4) . . ?
C1 W1 N3 113.4(5) . . ?
C1 W1 N5 109.7(5) . . ?
C1 W1 N1 159.2(5) . . ?
C1 W1 C3 82.7(6) . . ?
C1 W1 C2 83.8(6) . . ?
C2 W1 Cu1 111.9(4) . . ?
C2 W1 N3 88.9(6) . . ?
C2 W1 N5 166.5(5) . . ?
C2 W1 N1 82.7(5) . . ?
C2 W1 C3 93.4(6) . . ?
Cl1 Cu1A W1A 110.52(10) . . ?
Cl1A Cu1A W1A 158.68(12) . . ?
Cl1A Cu1A Cl1 90.79(13) . . ?
C1A Cu1A W1A 44.6(3) . . ?
C1A Cu1A Cl1 155.1(4) . . ?
C1A Cu1A Cl1A 114.1(4) . . ?
Cl1 Cu1 W1 162.51(12) . . ?
Cl1A Cu1 W1 105.96(11) . . ?
Cl1A Cu1 Cl1 90.88(13) . . ?
C1 Cu1 W1 44.8(5) . . ?
C1 Cu1 Cl1 118.9(5) . . ?
C1 Cu1 Cl1A 150.0(5) . . ?
Cu1 Cl1 Cu1A 85.75(12) . . ?
Cu1A Cl1A Cu1 86.78(13) . . ?
C1A P1A C21A 110.8(6) . . ?
C1A P1A C19A 110.7(6) . . ?
C1A P1A C20A 110.8(7) . . ?
C21A P1A C19A 110.0(7) . . ?
C21A P1A C20A 107.3(7) . . ?
C19A P1A C20A 107.2(8) . . ?
F6A P2A F4A 87.1(7) . . ?
F3A P2A F6A 92.0(7) . . ?
F3A P2A F1A 89.0(7) . . ?
F3A P2A F5A 173.9(12) . . ?
F3A P2A F4A 89.9(10) . . ?
F1A P2A F6A 178.9(7) . . ?
F1A P2A F4A 92.4(9) . . ?
F5A P2A F6A 89.7(7) . . ?
F5A P2A F1A 89.3(7) . . ?
F5A P2A F4A 84.3(10) . . ?
F2A P2A F6A 92.9(8) . . ?
F2A P2A F3A 96.5(12) . . ?
F2A P2A F1A 87.5(9) . . ?
F2A P2A F5A 89.2(12) . . ?
F2A P2A F4A 173.6(12) . . ?
F4 P2 F2 177.3(8) . . ?
F5 P2 F4 88.2(8) . . ?
F5 P2 F2 90.2(9) . . ?
F3 P2 F4 92.6(7) . . ?
F3 P2 F2 88.7(7) . . ?
F3 P2 F5 173.1(17) . . ?
F1 P2 F4 93.5(10) . . ?
F1 P2 F2 88.8(11) . . ?
F1 P2 F5 92.0(18) . . ?
F1 P2 F3 94.8(17) . . ?
F1 P2 F6 178.4(19) . . ?
F6 P2 F4 86.3(10) . . ?
F6 P2 F2 91.5(10) . . ?
F6 P2 F5 86.5(15) . . ?
F6 P2 F3 86.7(15) . . ?
C1 P1 C21 108.8(8) . . ?
C1 P1 C20 107.1(8) . . ?
C19 P1 C1 112.7(10) . . ?
C19 P1 C21 108.9(9) . . ?
C19 P1 C20 109.0(15) . . ?
C20 P1 C21 110.3(12) . . ?
N4A N3A W1A 120.4(8) . . ?
C10A N3A W1A 131.8(9) . . ?
C10A N3A N4A 107.5(11) . . ?
N3A N4A B1A 120.0(10) . . ?
C12A N4A N3A 109.5(11) . . ?
C12A N4A B1A 130.2(12) . . ?
N6A N5A W1A 119.8(8) . . ?
N6A N5A C15A 109.7(11) . . ?
C15A N5A W1A 130.1(9) . . ?
N5A N6A C17A 109.9(12) . . ?
N5A N6A B1A 121.5(11) . . ?
C17A N6A B1A 128.6(13) . . ?
N2A N1A W1A 115.5(8) . . ?
C5A N1A W1A 136.3(10) . . ?
C5A N1A N2A 107.9(11) . . ?
N4 N3 W1 120.7(9) . . ?
C10 N3 W1 131.1(12) . . ?
C10 N3 N4 108.2(13) . . ?
N1A N2A B1A 123.7(10) . . ?
C7A N2A N1A 107.1(11) . . ?
C7A N2A B1A 129.1(13) . . ?
N6 N5 W1 121.2(9) . . ?
C15 N5 W1 132.3(10) . . ?
C15 N5 N6 106.3(12) . . ?
N3 N4 C12 106.5(16) . . ?
N3 N4 B1 119.8(12) . . ?
C12 N4 B1 133.5(17) . . ?
N5 N6 B1 119.9(13) . . ?
C17 N6 N5 110.1(14) . . ?
C17 N6 B1 129.6(15) . . ?
N2 N1 W1 116.2(9) . . ?
C5 N1 W1 134.2(11) . . ?
C5 N1 N2 109.5(11) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
W1A C1A Cu1A 89.3(5) . . ?
P1A C1A W1A 152.8(8) . . ?
P1A C1A Cu1A 117.9(7) . . ?
O2 C3 W1 176.9(13) . . ?
W1 C1 Cu1 89.8(7) . . ?
P1 C1 W1 146.2(8) . . ?
P1 C1 Cu1 123.1(8) . . ?
O1 C2 W1 176.8(16) . . ?
N1A C5A C6A 109.3(14) . . ?
N1A C5A C4A 124.4(15) . . ?
C6A C5A C4A 126.3(14) . . ?
N1 N2 B1 122.8(12) . . ?
C7 N2 N1 108.0(13) . . ?
C7 N2 B1 129.1(15) . . ?
C10A C11A H11A 127.1 . . ?
C12A C11A H11A 127.1 . . ?
C12A C11A C10A 105.8(13) . . ?
C26A C21A P1A 120.6(11) . . ?
C26A C21A C22A 121.5(13) . . ?
C22A C21A P1A 117.8(11) . . ?
C21A C26A H26A 120.2 . . ?
C21A C26A C25A 119.7(15) . . ?
C25A C26A H26A 120.2 . . ?
N3A C10A C11A 108.7(12) . . ?
N3A C10A C9A 122.2(14) . . ?
C11A C10A C9A 129.1(13) . . ?
C5A C6A H6A 127.7 . . ?
C7A C6A C5A 104.7(13) . . ?
C7A C6A H6A 127.7 . . ?
O1A C2A W1A 179.0(16) . . ?
N4A C12A C11A 108.4(13) . . ?
N4A C12A C13A 123.8(15) . . ?
C11A C12A C13A 127.8(15) . . ?
N2A C7A C8A 121.9(14) . . ?
C6A C7A N2A 110.9(14) . . ?
C6A C7A C8A 127.0(13) . . ?
C26A C25A H25A 120.3 . . ?
C26A C25A C24A 119.4(15) . . ?
C24A C25A H25A 120.3 . . ?
O2A C3A W1A 179.4(15) . . ?
P1A C19A H19A 109.5 . . ?
P1A C19A H19B 109.5 . . ?
P1A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17A C16A H16A 126.2 . . ?
C17A C16A C15A 107.5(12) . . ?
C15A C16A H16A 126.2 . . ?
C5A C4A H4AA 109.5 . . ?
C5A C4A H4AB 109.5 . . ?
C5A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C10A C9A H9AA 109.5 . . ?
C10A C9A H9AB 109.5 . . ?
C10A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C21A C22A H22A 120.8 . . ?
C23A C22A C21A 118.5(16) . . ?
C23A C22A H22A 120.8 . . ?
N3 C10 C9 122.4(16) . . ?
C11 C10 N3 108(2) . . ?
C11 C10 C9 129.3(18) . . ?
N6 C17 C16 108.9(15) . . ?
N6 C17 C18 121.9(18) . . ?
C16 C17 C18 128.9(17) . . ?
N6A C17A C16A 106.2(13) . . ?
N6A C17A C18A 124.2(14) . . ?
C16A C17A C18A 129.5(13) . . ?
N5A C15A C16A 106.6(13) . . ?
N5A C15A C14A 126.9(12) . . ?
C16A C15A C14A 126.5(13) . . ?
N5 C15 C16 109.5(15) . . ?
N5 C15 C14 121.8(13) . . ?
C16 C15 C14 128.6(15) . . ?
C22A C23A H23A 119.6 . . ?
C24A C23A C22A 120.8(16) . . ?
C24A C23A H23A 119.6 . . ?
N1 C5 C4 127.7(14) . . ?
N1 C5 C6 107.1(14) . . ?
C6 C5 C4 125.2(14) . . ?
C26 C21 P1 117.0(14) . . ?
C26 C21 C22 116(2) . . ?
C22 C21 P1 126.1(17) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C15A C14A H14A 109.5 . . ?
C15A C14A H14B 109.5 . . ?
C15A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
P1A C20A H20A 109.5 . . ?
P1A C20A H20B 109.5 . . ?
P1A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
N4A B1A N2A 106.9(11) . . ?
N4A B1A H1A 108(6) . . ?
N6A B1A N4A 108.2(11) . . ?
N6A B1A N2A 108.8(12) . . ?
N6A B1A H1A 110(6) . . ?
N2A B1A H1A 115(6) . . ?
C5 C6 H6 126.4 . . ?
C7 C6 C5 107.3(14) . . ?
C7 C6 H6 126.4 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C7 C6 108.1(15) . . ?
N2 C7 C8 121.6(17) . . ?
C6 C7 C8 130.3(16) . . ?
C17 C16 C15 105.0(14) . . ?
C17 C16 H16 127.5 . . ?
C15 C16 H16 127.5 . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C15 C14 H14D 109.5 . . ?
C15 C14 H14E 109.5 . . ?
C15 C14 H14F 109.5 . . ?
H14D C14 H14E 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
N4 C12 C13 119(2) . . ?
C11 C12 N4 107.7(19) . . ?
C11 C12 C13 134(2) . . ?
C21 C26 H26 118.0 . . ?
C25 C26 C21 124(2) . . ?
C25 C26 H26 118.0 . . ?
C25A C24A H24A 120.0 . . ?
C23A C24A C25A 120.0(15) . . ?
C23A C24A H24A 120.0 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121(2) . . ?
C23 C22 H22 119.3 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C11 C12 109.4(19) . . ?
C10 C11 H11 125.3 . . ?
C12 C11 H11 125.3 . . ?
C26 C25 H25 121.4 . . ?
C24 C25 C26 117(2) . . ?
C24 C25 H25 121.4 . . ?
N4 B1 N6 106.9(13) . . ?
N4 B1 N2 107.8(16) . . ?
N4 B1 H1 111(8) . . ?
N6 B1 N2 109.1(15) . . ?
N6 B1 H1 113(8) . . ?
N2 B1 H1 109(7) . . ?
P1 C19 H19D 109.5 . . ?
P1 C19 H19E 109.5 . . ?
P1 C19 H19F 109.5 . . ?
H19D C19 H19E 109.5 . . ?
H19D C19 H19F 109.5 . . ?
H19E C19 H19F 109.5 . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 119(2) . . ?
C24 C23 H23 120.6 . . ?
C25 C24 C23 122(2) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C17 C18 H18D 109.5 . . ?
C17 C18 H18E 109.5 . . ?
C17 C18 H18F 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C12 C13 H13D 109.5 . . ?
C12 C13 H13E 109.5 . . ?
C12 C13 H13F 109.5 . . ?
H13D C13 H13E 109.5 . . ?
H13D C13 H13F 109.5 . . ?
H13E C13 H13F 109.5 . . ?
P1 C20 H20D 109.5 . . ?
P1 C20 H20E 109.5 . . ?
P1 C20 H20F 109.5 . . ?
H20D C20 H20E 109.5 . . ?
H20D C20 H20F 109.5 . . ?
H20E C20 H20F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1A Cu1A 2.6687(18) . ?
W1A N3A 2.183(9) . ?
W1A N5A 2.194(10) . ?
W1A N1A 2.241(10) . ?
W1A C1A 1.874(11) . ?
W1A C2A 2.055(15) . ?
W1A C3A 2.002(17) . ?
W1 Cu1 2.6856(19) . ?
W1 N3 2.165(11) . ?
W1 N5 2.182(11) . ?
W1 N1 2.229(10) . ?
W1 C3 2.052(18) . ?
W1 C1 1.892(16) . ?
W1 C2 2.035(18) . ?
Cu1A Cl1 2.304(4) . ?
Cu1A Cl1A 2.274(4) . ?
Cu1A C1A 1.925(13) . ?
Cu1 Cl1 2.294(3) . ?
Cu1 Cl1A 2.280(4) . ?
Cu1 C1 1.913(15) . ?
P1A C1A 1.791(11) . ?
P1A C21A 1.794(13) . ?
P1A C19A 1.800(16) . ?
P1A C20A 1.803(16) . ?
P2A F6A 1.587(11) . ?
P2A F3A 1.529(12) . ?
P2A F1A 1.580(11) . ?
P2A F5A 1.561(13) . ?
P2A F4A 1.591(14) . ?
P2A F2A 1.516(13) . ?
P2 F4 1.573(11) . ?
P2 F2 1.574(12) . ?
P2 F5 1.521(15) . ?
P2 F3 1.520(15) . ?
P2 F1 1.425(16) . ?
P2 F6 1.519(19) . ?
P1 C1 1.776(17) . ?
P1 C21 1.806(19) . ?
P1 C19 1.76(2) . ?
P1 C20 1.78(3) . ?
N3A N4A 1.355(14) . ?
N3A C10A 1.345(16) . ?
N4A C12A 1.343(18) . ?
N4A B1A 1.537(19) . ?
N5A N6A 1.336(16) . ?
N5A C15A 1.338(16) . ?
N6A C17A 1.360(16) . ?
N6A B1A 1.532(18) . ?
O2 C3 1.116(19) . ?
N1A N2A 1.382(16) . ?
N1A C5A 1.321(18) . ?
N3 N4 1.378(18) . ?
N3 C10 1.36(2) . ?
O2A C3A 1.148(19) . ?
N2A C7A 1.359(17) . ?
N2A B1A 1.553(19) . ?
N5 N6 1.344(16) . ?
N5 C15 1.334(18) . ?
O1 C2 1.13(2) . ?
N4 C12 1.38(2) . ?
N4 B1 1.55(3) . ?
N6 C17 1.338(19) . ?
N6 B1 1.55(2) . ?
N1 N2 1.386(18) . ?
N1 C5 1.317(18) . ?
O1A C2A 1.114(17) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C5 1.44(2) . ?
C5A C6A 1.43(2) . ?
C5A C4A 1.50(2) . ?
N2 C7 1.35(2) . ?
N2 B1 1.57(2) . ?
C11A H11A 0.9300 . ?
C11A C10A 1.40(2) . ?
C11A C12A 1.37(2) . ?
C21A C26A 1.37(2) . ?
C21A C22A 1.41(2) . ?
C26A H26A 0.9300 . ?
C26A C25A 1.397(19) . ?
C10A C9A 1.51(2) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.34(2) . ?
C12A C13A 1.48(2) . ?
C7A C8A 1.54(2) . ?
C25A H25A 0.9300 . ?
C25A C24A 1.41(2) . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C16A H16A 0.9300 . ?
C16A C17A 1.38(2) . ?
C16A C15A 1.41(2) . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C22A H22A 0.9300 . ?
C22A C23A 1.39(2) . ?
C10 C9 1.50(3) . ?
C10 C11 1.33(3) . ?
C17 C16 1.34(3) . ?
C17 C18 1.51(2) . ?
C17A C18A 1.50(2) . ?
C15A C14A 1.48(2) . ?
C15 C16 1.40(2) . ?
C15 C14 1.50(2) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.38(3) . ?
C5 C6 1.42(2) . ?
C21 C26 1.38(3) . ?
C21 C22 1.39(3) . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
B1A H1A 1.10(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.36(2) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C7 C8 1.49(2) . ?
C16 H16 0.9300 . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C14 H14D 0.9600 . ?
C14 H14E 0.9600 . ?
C14 H14F 0.9600 . ?
C12 C11 1.35(3) . ?
C12 C13 1.50(3) . ?
C26 H26 0.9300 . ?
C26 C25 1.38(3) . ?
C24A H24A 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.36(3) . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C11 H11 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.34(3) . ?
B1 H1 1.12(14) . ?
C19 H19D 0.9600 . ?
C19 H19E 0.9600 . ?
C19 H19F 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.40(3) . ?
C24 H24 0.9300 . ?
C18 H18D 0.9600 . ?
C18 H18E 0.9600 . ?
C18 H18F 0.9600 . ?
C13 H13D 0.9600 . ?
C13 H13E 0.9600 . ?
C13 H13F 0.9600 . ?
C20 H20D 0.9600 . ?
C20 H20E 0.9600 . ?
C20 H20F 0.9600 . ?
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
W1A N3A N4A C12A 174.5(9) . . . . ?
W1A N3A N4A B1A -11.5(14) . . . . ?
W1A N3A C10A C11A -173.2(9) . . . . ?
W1A N3A C10A C9A 7.2(19) . . . . ?
W1A N5A N6A C17A -172.9(8) . . . . ?
W1A N5A N6A B1A 7.9(15) . . . . ?
W1A N5A C15A C16A 172.6(10) . . . . ?
W1A N5A C15A C14A -8(2) . . . . ?
W1A N1A N2A C7A 175.1(9) . . . . ?
W1A N1A N2A B1A -1.5(15) . . . . ?
W1A N1A C5A C6A -171.7(10) . . . . ?
W1A N1A C5A C4A 8(2) . . . . ?
W1 N3 N4 C12 -179.2(10) . . . . ?
W1 N3 N4 B1 -3.8(16) . . . . ?
W1 N3 C10 C9 1(2) . . . . ?
W1 N3 C10 C11 179.6(11) . . . . ?
W1 N5 N6 C17 -178.2(10) . . . . ?
W1 N5 N6 B1 7.9(18) . . . . ?
W1 N5 C15 C16 175.9(10) . . . . ?
W1 N5 C15 C14 -1(2) . . . . ?
W1 N1 N2 C7 -177.7(11) . . . . ?
W1 N1 N2 B1 7(2) . . . . ?
W1 N1 C5 C4 -2(2) . . . . ?
W1 N1 C5 C6 176.6(11) . . . . ?
Cu1A W1A C1A P1A -176.8(19) . . . . ?
Cu1 W1 C1 P1 167.6(18) . . . . ?
P1A C21A C26A C25A 177.6(11) . . . . ?
P1A C21A C22A C23A -178.6(13) . . . . ?
P1 C21 C26 C25 -172.2(16) . . . . ?
P1 C21 C22 C23 171.1(16) . . . . ?
N3A W1A C1A Cu1A 45.8(5) . . . . ?
N3A W1A C1A P1A -131.0(15) . . . . ?
N3A N4A C12A C11A -0.5(17) . . . . ?
N3A N4A C12A C13A -178.5(14) . . . . ?
N3A N4A B1A N6A 64.9(15) . . . . ?
N3A N4A B1A N2A -52.2(15) . . . . ?
N4A N3A C10A C11A 0.1(14) . . . . ?
N4A N3A C10A C9A -179.5(12) . . . . ?
N5A W1A C1A Cu1A -47.6(5) . . . . ?
N5A W1A C1A P1A 135.6(15) . . . . ?
N5A N6A C17A C16A -1.0(15) . . . . ?
N5A N6A C17A C18A 176.8(13) . . . . ?
N5A N6A B1A N4A -63.0(16) . . . . ?
N5A N6A B1A N2A 52.7(16) . . . . ?
N6A N5A C15A C16A -0.2(15) . . . . ?
N6A N5A C15A C14A 179.4(13) . . . . ?
N1A W1A C1A Cu1A 178.3(14) . . . . ?
N1A W1A C1A P1A 1(3) . . . . ?
N1A N2A C7A C6A -2.2(17) . . . . ?
N1A N2A C7A C8A -178.8(13) . . . . ?
N1A N2A B1A N4A 60.2(15) . . . . ?
N1A N2A B1A N6A -56.4(16) . . . . ?
N1A C5A C6A C7A -2.7(18) . . . . ?
N3 W1 C1 Cu1 43.3(6) . . . . ?
N3 W1 C1 P1 -149.2(13) . . . . ?
N3 N4 C12 C11 -0.5(19) . . . . ?
N3 N4 C12 C13 179.8(15) . . . . ?
N3 N4 B1 N6 61.2(18) . . . . ?
N3 N4 B1 N2 -56.0(17) . . . . ?
N3 C10 C11 C12 -1(2) . . . . ?
N2A N1A C5A C6A 1.4(16) . . . . ?
N2A N1A C5A C4A -178.7(15) . . . . ?
N5 W1 C1 Cu1 -49.5(6) . . . . ?
N5 W1 C1 P1 118.0(14) . . . . ?
N5 N6 C17 C16 3.0(19) . . . . ?
N5 N6 C17 C18 176.9(15) . . . . ?
N5 N6 B1 N4 -63.8(18) . . . . ?
N5 N6 B1 N2 53(2) . . . . ?
N5 C15 C16 C17 1.5(18) . . . . ?
N4 N3 C10 C9 -178.7(13) . . . . ?
N4 N3 C10 C11 0.3(17) . . . . ?
N4 C12 C11 C10 1(2) . . . . ?
N6 N5 C15 C16 0.3(16) . . . . ?
N6 N5 C15 C14 -176.7(13) . . . . ?
N6 C17 C16 C15 -2.7(19) . . . . ?
N1 W1 C1 Cu1 179.0(11) . . . . ?
N1 W1 C1 P1 -13(3) . . . . ?
N1 N2 C7 C6 1(2) . . . . ?
N1 N2 C7 C8 178.5(18) . . . . ?
N1 N2 B1 N4 54(2) . . . . ?
N1 N2 B1 N6 -62(2) . . . . ?
N1 C5 C6 C7 1.0(19) . . . . ?
C4 C5 C6 C7 179.3(16) . . . . ?
C1A P1A C21A C26A -107.8(12) . . . . ?
C1A P1A C21A C22A 68.6(13) . . . . ?
C3 W1 C1 Cu1 -136.4(6) . . . . ?
C3 W1 C1 P1 31.2(14) . . . . ?
C1 P1 C21 C26 78.1(15) . . . . ?
C1 P1 C21 C22 -94.3(18) . . . . ?
C2 W1 C1 Cu1 129.3(6) . . . . ?
C2 W1 C1 P1 -63.1(15) . . . . ?
C5A N1A N2A C7A 0.4(15) . . . . ?
C5A N1A N2A B1A -176.3(12) . . . . ?
C5A C6A C7A N2A 2.9(18) . . . . ?
C5A C6A C7A C8A 179.3(15) . . . . ?
N2 N1 C5 C4 -178.9(15) . . . . ?
N2 N1 C5 C6 -0.7(17) . . . . ?
C21A P1A C1A W1A -116.3(15) . . . . ?
C21A P1A C1A Cu1A 67.3(9) . . . . ?
C21A C26A C25A C24A 0(2) . . . . ?
C21A C22A C23A C24A 2(3) . . . . ?
C26A C21A C22A C23A -2(2) . . . . ?
C26A C25A C24A C23A 0(3) . . . . ?
C10A N3A N4A C12A 0.2(14) . . . . ?
C10A N3A N4A B1A 174.3(11) . . . . ?
C10A C11A C12A N4A 0.6(17) . . . . ?
C10A C11A C12A C13A 178.4(16) . . . . ?
C2A W1A C1A Cu1A 134.0(6) . . . . ?
C2A W1A C1A P1A -42.8(16) . . . . ?
C12A N4A B1A N6A -122.5(15) . . . . ?
C12A N4A B1A N2A 120.5(15) . . . . ?
C12A C11A C10A N3A -0.5(16) . . . . ?
C12A C11A C10A C9A 179.1(14) . . . . ?
C7A N2A B1A N4A -115.7(14) . . . . ?
C7A N2A B1A N6A 127.7(14) . . . . ?
C3A W1A C1A Cu1A -137.3(6) . . . . ?
C3A W1A C1A P1A 45.8(16) . . . . ?
C19A P1A C1A W1A 121.5(16) . . . . ?
C19A P1A C1A Cu1A -55.0(9) . . . . ?
C19A P1A C21A C26A 14.8(14) . . . . ?
C19A P1A C21A C22A -168.8(11) . . . . ?
C4A C5A C6A C7A 177.5(17) . . . . ?
C22A C21A C26A C25A 1(2) . . . . ?
C22A C23A C24A C25A -1(3) . . . . ?
C10 N3 N4 C12 0.1(15) . . . . ?
C10 N3 N4 B1 175.6(13) . . . . ?
C17 N6 B1 N4 123.7(18) . . . . ?
C17 N6 B1 N2 -120.0(18) . . . . ?
C17A N6A B1A N4A 117.9(14) . . . . ?
C17A N6A B1A N2A -126.3(14) . . . . ?
C17A C16A C15A N5A -0.4(17) . . . . ?
C17A C16A C15A C14A -180.0(14) . . . . ?
C15A N5A N6A C17A 0.8(15) . . . . ?
C15A N5A N6A B1A -178.4(12) . . . . ?
C15A C16A C17A N6A 0.8(16) . . . . ?
C15A C16A C17A C18A -176.9(15) . . . . ?
C15 N5 N6 C17 -2.0(16) . . . . ?
C15 N5 N6 B1 -175.9(14) . . . . ?
C5 N1 N2 C7 0.1(18) . . . . ?
C5 N1 N2 B1 -175.6(16) . . . . ?
C5 C6 C7 N2 -1(2) . . . . ?
C5 C6 C7 C8 -179(2) . . . . ?
C21 P1 C1 W1 31.6(17) . . . . ?
C21 P1 C1 Cu1 -163.3(9) . . . . ?
C21 C26 C25 C24 2(3) . . . . ?
C21 C22 C23 C24 -1(3) . . . . ?
C20A P1A C1A W1A 2.6(18) . . . . ?
C20A P1A C1A Cu1A -173.8(8) . . . . ?
C20A P1A C21A C26A 131.1(13) . . . . ?
C20A P1A C21A C22A -52.5(13) . . . . ?
B1A N4A C12A C11A -173.8(13) . . . . ?
B1A N4A C12A C13A 8(2) . . . . ?
B1A N6A C17A C16A 178.2(13) . . . . ?
B1A N6A C17A C18A -4(2) . . . . ?
B1A N2A C7A C6A 174.3(14) . . . . ?
B1A N2A C7A C8A -2(2) . . . . ?
C9 C10 C11 C12 178.3(17) . . . . ?
C7 N2 B1 N4 -120.6(19) . . . . ?
C7 N2 B1 N6 123.7(19) . . . . ?
C14 C15 C16 C17 178.2(15) . . . . ?
C12 N4 B1 N6 -124.9(18) . . . . ?
C12 N4 B1 N2 117.9(19) . . . . ?
C26 C21 C22 C23 -1(3) . . . . ?
C26 C25 C24 C23 -4(4) . . . . ?
C22 C21 C26 C25 1(3) . . . . ?
C22 C23 C24 C25 4(4) . . . . ?
B1 N4 C12 C11 -175.0(17) . . . . ?
B1 N4 C12 C13 5(3) . . . . ?
B1 N6 C17 C16 176.1(17) . . . . ?
B1 N6 C17 C18 -10(3) . . . . ?
B1 N2 C7 C6 175.9(18) . . . . ?
B1 N2 C7 C8 -6(3) . . . . ?
C19 P1 C1 W1 152.5(16) . . . . ?
C19 P1 C1 Cu1 -42.4(14) . . . . ?
C19 P1 C21 C26 -45.2(19) . . . . ?
C19 P1 C21 C22 142.4(19) . . . . ?
C18 C17 C16 C15 -176.1(17) . . . . ?
C13 C12 C11 C10 -180(2) . . . . ?
C20 P1 C1 W1 -87.6(19) . . . . ?
C20 P1 C1 Cu1 77.5(15) . . . . ?
C20 P1 C21 C26 -164.7(16) . . . . ?
C20 P1 C21 C22 23(2) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.3367 -9.8714 6.9633 0.2268 0.9466 -0.2292
2.6301 10.1643 -7.0965 -0.2214 -0.9234 0.3135
-8.3910 1.9893 -0.5768 0.0904 0.3860 0.9180
8.4964 -1.3095 0.1086 -0.1042 -0.4433 -0.8903
-3.5281 -6.1231 10.9301 -0.3779 0.9108 -0.1661
1.9011 7.0127 -11.0255 0.3567 -0.8608 0.3631
-8.1119 3.9372 0.2134 -0.1263 0.2993 0.9458
7.7423 -4.8151 1.2588 0.0770 -0.1803 -0.9806
0.9879 2.6438 8.9671 -0.9667 0.1268 -0.2225
-0.7208 -2.9011 -8.9044 0.9745 -0.1278 0.1846
-6.7490 6.9525 -0.4885 -0.3223 0.0402 0.9458
6.4388 -7.1536 -0.7992 0.4516 -0.0572 -0.8904
1.0068 9.2990 1.7354 -0.8574 -0.4671 0.2161
-2.0461 -8.6261 -2.2734 0.8759 0.4768 -0.0741
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 -0.993 0.500 0.500 525.4 119.8 '8 CHCl3'
2 0.183 0.941 0.026 11.0 0.0 ?
3 0.817 0.059 0.974 11.0 0.0 ?
