#------------------------------------------------------------------------------
#$Date: 2023-02-28 12:24:51 +0200 (Tue, 28 Feb 2023) $
#$Revision: 281171 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/23/7062330.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_7062330
loop_
_publ_author_name
'Tong, Jin'
'Zhao, Li-Rong'
'Zhang, Jin'
'Wang, Xia-Yan'
'Yu, Yan-Min'
'Yu, Shu-Yan'
_publ_section_title
;
 Heteroleptic copper(i) complexes bearing functionalized
 1H-pyrazole-bipyridine ligands: synthesis, photophysical properties,
 crystal structures, and applications in halogen sensing
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4374
_journal_page_last               4385
_journal_paper_doi               10.1039/D2NJ05408F
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C52 H40 Cu N6 O P2, B F4, C2 H3 N'
_chemical_formula_sum            'C54 H43 B Cu F4 N7 O P2'
_chemical_formula_weight         1018.24
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-12
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-01-12 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                87.336(4)
_cell_angle_beta                 77.073(4)
_cell_angle_gamma                69.958(4)
_cell_formula_units_Z            2
_cell_length_a                   11.5294(10)
_cell_length_b                   12.5413(12)
_cell_length_c                   22.969(2)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      60.30
_cell_measurement_theta_min      3.27
_cell_volume                     3039.3(5)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            45815
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.823
_diffrn_reflns_theta_min         1.718
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.537
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6031
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1171 before and 0.0865 after correction.
The Ratio of minimum to maximum transmission is 0.8021.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         13845
_refine_ls_number_restraints     235
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1256P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1890
_refine_ls_wR_factor_ref         0.2031
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9911
_reflns_number_total             13845
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj05408f2.cif
_cod_data_source_block           tj_CCDC1
_cod_database_code               7062330
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B1-F2 = B1-F3 = B1-F4 = B1-F1
 1.42 with sigma of 0.02
 N7-C54
 1.14 with sigma of 0.02
 C54-N7
 1.137 with sigma of 0.01
 C54-C53
 1.456 with sigma of 0.01
 C53-N7
 2.593 with sigma of 0.02
 C55-N8
 2.593 with sigma of 0.02
 N8-C56
 1.14 with sigma of 0.02
 C56-N8
 1.137 with sigma of 0.01
 C56-C55
 1.456 with sigma of 0.01
 B2-F8 = B2-F5 = B2-F7 = B2-F6
 1.42 with sigma of 0.02
 N8-C55
 2.59 with sigma of 0.04
 N7-C53
 2.59 with sigma of 0.04
 B1-F2 \\sim B1-F3 \\sim B1-F4 \\sim B1-F1
 with sigma of 0.02
 F2-F3 \\sim F3-F4 \\sim F4-F1 \\sim F1-F2 \\sim F3-F1 \\sim F2-F4
 with sigma of 0.04
 B2-F8 \\sim B2-F5 \\sim B2-F7 \\sim B2-F6
 with sigma of 0.02
 F8-F5 \\sim F5-F7 \\sim F7-F6 \\sim F6-F8 \\sim F5-F6 \\sim F8-F7
 with sigma of 0.04
3. Rigid bond restraints
 C22, C21, C20, C19, C18
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
N8 \\sim C55 \\sim C56: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N7 \\sim C53 \\sim C54: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
F1 \\sim F2 \\sim F3 \\sim F4 \\sim B1: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
F5 \\sim F6 \\sim F7 \\sim F8 \\sim B2: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(B2) \\sim Ueq, Uanis(F5) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 N8, C55, C56
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N7, C53, C54
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1, F2, F3, F4, B1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F5, F6, F7, F8, B2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=Sof(B2)=Sof(N8)=Sof(C55)=Sof(H55A)=Sof(H55B)=
 Sof(H55C)=Sof(C56)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(B1)=Sof(N7)=Sof(C53)=Sof(H53A)=Sof(H53B)=
 Sof(H53C)=Sof(C54)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N5(H5), C1(H1), C2(H2), C4(H4), C7(H7), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31),
 C32(H32), C33(H33), C36(H36), C37(H37), C38(H38), C39(H39), C42(H42), C43(H43),
  C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52)
7.b Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C55(H55A,H55B,H55C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
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 0.47616(4) 0.71798(3) 0.71318(2) 0.04015(13) Uani 1 1 d . . . . .
P1 P 0.48663(6) 0.63270(6) 0.62642(3) 0.03838(16) Uani 1 1 d . . . . .
P2 P 0.62627(7) 0.79602(6) 0.70422(3) 0.04220(17) Uani 1 1 d . . . . .
O1 O 0.75332(17) 0.57309(15) 0.64733(8) 0.0407(4) Uani 1 1 d . . . . .
N1 N 0.4861(2) 0.59361(19) 0.77529(10) 0.0424(5) Uani 1 1 d . . . . .
N2 N 0.2961(2) 0.77799(19) 0.76446(11) 0.0444(5) Uani 1 1 d . . . . .
N3 N -0.2698(3) 0.9577(2) 0.92104(14) 0.0699(9) Uani 1 1 d . . . . .
H3 H -0.347517 1.006493 0.926233 0.084 Uiso 1 1 calc R U . . .
N4 N -0.2325(3) 0.8715(2) 0.95687(14) 0.0702(9) Uani 1 1 d . . . . .
N5 N 0.3876(3) 0.2124(2) 0.95376(14) 0.0678(9) Uani 1 1 d . . . . .
H5 H 0.337795 0.187501 0.981508 0.081 Uiso 1 1 calc R U . . .
N6 N 0.5078(3) 0.1520(3) 0.92919(16) 0.0826(11) Uani 1 1 d . . . . .
C1 C 0.2041(3) 0.8754(3) 0.75926(15) 0.0549(8) Uani 1 1 d . . . . .
H1 H 0.221881 0.924407 0.728393 0.066 Uiso 1 1 calc R U . . .
C2 C 0.0856(3) 0.9086(3) 0.79595(15) 0.0562(8) Uani 1 1 d . . . . .
H2 H 0.023849 0.978980 0.790293 0.067 Uiso 1 1 calc R U . . .
C3 C 0.0560(3) 0.8385(2) 0.84178(14) 0.0510(7) Uani 1 1 d . . . . .
C4 C 0.1517(3) 0.7369(2) 0.84720(13) 0.0466(7) Uani 1 1 d . . . . .
H4 H 0.136109 0.686498 0.877679 0.056 Uiso 1 1 calc R U . . .
C5 C 0.2694(2) 0.7089(2) 0.80847(12) 0.0411(6) Uani 1 1 d . . . . .
C6 C 0.3746(2) 0.6016(2) 0.81243(12) 0.0396(6) Uani 1 1 d . . . . .
C7 C 0.3601(3) 0.5158(2) 0.84972(12) 0.0449(6) Uani 1 1 d . . . . .
H7 H 0.279979 0.523738 0.875008 0.054 Uiso 1 1 calc R U . . .
C8 C 0.4633(3) 0.4174(2) 0.85020(13) 0.0459(6) Uani 1 1 d . . . . .
C9 C 0.5788(3) 0.4118(2) 0.81253(14) 0.0506(7) Uani 1 1 d . . . . .
H9 H 0.652104 0.346661 0.811807 0.061 Uiso 1 1 calc R U . . .
C10 C 0.5857(3) 0.5001(2) 0.77690(13) 0.0465(6) Uani 1 1 d . . . . .
H10 H 0.665212 0.495152 0.751917 0.056 Uiso 1 1 calc R U . . .
C11 C -0.1747(3) 0.9603(3) 0.87660(17) 0.0668(10) Uani 1 1 d . . . . .
H11 H -0.179340 1.014966 0.846373 0.080 Uiso 1 1 calc R U . . .
C12 C -0.0693(3) 0.8713(3) 0.88166(15) 0.0552(8) Uani 1 1 d . . . . .
C13 C -0.1108(3) 0.8185(3) 0.93237(17) 0.0678(10) Uani 1 1 d . . . . .
H13 H -0.058531 0.752296 0.947797 0.081 Uiso 1 1 calc R U . . .
C14 C 0.3528(3) 0.3152(3) 0.93084(16) 0.0626(9) Uani 1 1 d . . . . .
H14 H 0.272055 0.372698 0.941874 0.075 Uiso 1 1 calc R U . . .
C15 C 0.4547(3) 0.3235(3) 0.88825(14) 0.0530(8) Uani 1 1 d . . . . .
C16 C 0.5482(3) 0.2190(3) 0.88987(18) 0.0807(13) Uani 1 1 d . . . . .
H16 H 0.631486 0.198064 0.865594 0.097 Uiso 1 1 calc R U . . .
C17 C 0.7328(3) 0.7352(3) 0.75426(14) 0.0534(7) Uani 1 1 d . . . . .
C18 C 0.6781(4) 0.7209(4) 0.81288(16) 0.0752(10) Uani 1 1 d . U . . .
H18 H 0.588634 0.744891 0.825893 0.090 Uiso 1 1 calc R U . . .
C19 C 0.7549(6) 0.6712(5) 0.8526(2) 0.1030(15) Uani 1 1 d . U . . .
H19 H 0.717442 0.661544 0.892876 0.124 Uiso 1 1 calc R U . . .
C20 C 0.8844(6) 0.6360(5) 0.8341(2) 0.1149(18) Uani 1 1 d . U . . .
H20 H 0.935906 0.602807 0.861665 0.138 Uiso 1 1 calc R U . . .
C21 C 0.9395(5) 0.6486(5) 0.7762(2) 0.1018(15) Uani 1 1 d . U . . .
H21 H 1.029065 0.623127 0.763217 0.122 Uiso 1 1 calc R U . . .
C22 C 0.8634(4) 0.6986(4) 0.73703(18) 0.0725(10) Uani 1 1 d . U . . .
H22 H 0.901793 0.708172 0.696940 0.087 Uiso 1 1 calc R U . . .
C23 C 0.5885(4) 0.9482(3) 0.71306(15) 0.0595(8) Uani 1 1 d . . . . .
C24 C 0.6711(5) 0.9954(4) 0.7292(2) 0.0896(14) Uani 1 1 d . . . . .
H24 H 0.747544 0.947076 0.738898 0.108 Uiso 1 1 calc R U . . .
C25 C 0.6420(8) 1.1115(5) 0.7313(3) 0.122(2) Uani 1 1 d . . . . .
H25 H 0.699170 1.143446 0.741131 0.146 Uiso 1 1 calc R U . . .
C26 C 0.5302(9) 1.1802(5) 0.7189(3) 0.130(3) Uani 1 1 d . . . . .
H26 H 0.510227 1.260193 0.720888 0.156 Uiso 1 1 calc R U . . .
C27 C 0.4458(6) 1.1374(4) 0.7037(2) 0.1013(17) Uani 1 1 d . . . . .
H27 H 0.367999 1.186767 0.695800 0.122 Uiso 1 1 calc R U . . .
C28 C 0.4768(4) 1.0197(3) 0.70012(18) 0.0752(11) Uani 1 1 d . . . . .
H28 H 0.420464 0.988523 0.688685 0.090 Uiso 1 1 calc R U . . .
C29 C 0.7302(2) 0.7657(2) 0.62970(12) 0.0405(6) Uani 1 1 d . . . . .
C30 C 0.7543(3) 0.8480(3) 0.59151(14) 0.0499(7) Uani 1 1 d . . . . .
H30 H 0.721972 0.925250 0.605076 0.060 Uiso 1 1 calc R U . . .
C31 C 0.8253(3) 0.8188(3) 0.53359(14) 0.0560(8) Uani 1 1 d . . . . .
H31 H 0.841814 0.876062 0.507982 0.067 Uiso 1 1 calc R U . . .
C32 C 0.8716(3) 0.7083(3) 0.51308(14) 0.0547(7) Uani 1 1 d . . . . .
H32 H 0.919294 0.689320 0.473218 0.066 Uiso 1 1 calc R U . . .
C33 C 0.8494(3) 0.6239(3) 0.55017(13) 0.0474(7) Uani 1 1 d . . . . .
H33 H 0.881854 0.546973 0.536172 0.057 Uiso 1 1 calc R U . . .
C34 C 0.7792(2) 0.6534(2) 0.60792(12) 0.0386(5) Uani 1 1 d . . . . .
C35 C 0.7340(2) 0.4827(2) 0.62304(12) 0.0400(5) Uani 1 1 d . . . . .
C36 C 0.8305(3) 0.3777(2) 0.61695(15) 0.0506(7) Uani 1 1 d . . . . .
H36 H 0.907475 0.369180 0.628266 0.061 Uiso 1 1 calc R U . . .
C37 C 0.8124(3) 0.2867(3) 0.59429(17) 0.0591(8) Uani 1 1 d . . . . .
H37 H 0.877799 0.214715 0.589827 0.071 Uiso 1 1 calc R U . . .
C38 C 0.7014(3) 0.2979(3) 0.57796(16) 0.0565(8) Uani 1 1 d . . . . .
H38 H 0.690772 0.234511 0.561689 0.068 Uiso 1 1 calc R U . . .
C39 C 0.6047(3) 0.4028(2) 0.58540(14) 0.0492(7) Uani 1 1 d . . . . .
H39 H 0.527588 0.409772 0.574620 0.059 Uiso 1 1 calc R U . . .
C40 C 0.6180(2) 0.4981(2) 0.60830(12) 0.0393(5) Uani 1 1 d . . . . .
C41 C 0.3504(3) 0.5895(2) 0.62446(15) 0.0468(6) Uani 1 1 d . . . . .
C42 C 0.3171(3) 0.5198(3) 0.66890(17) 0.0580(8) Uani 1 1 d . . . . .
H42 H 0.364029 0.495861 0.699132 0.070 Uiso 1 1 calc R U . . .
C43 C 0.2145(4) 0.4851(3) 0.6690(2) 0.0751(11) Uani 1 1 d . . . . .
H43 H 0.192425 0.436538 0.699067 0.090 Uiso 1 1 calc R U . . .
C44 C 0.1449(4) 0.5204(4) 0.6259(2) 0.0808(12) Uani 1 1 d . . . . .
H44 H 0.074619 0.496908 0.626338 0.097 Uiso 1 1 calc R U . . .
C45 C 0.1774(3) 0.5897(3) 0.5823(2) 0.0751(11) Uani 1 1 d . . . . .
H45 H 0.129553 0.613939 0.552462 0.090 Uiso 1 1 calc R U . . .
C46 C 0.2802(3) 0.6251(3) 0.58134(18) 0.0609(8) Uani 1 1 d . . . . .
H46 H 0.301757 0.673578 0.551058 0.073 Uiso 1 1 calc R U . . .
C47 C 0.4982(3) 0.7181(2) 0.56063(13) 0.0415(6) Uani 1 1 d . . . . .
C48 C 0.4185(3) 0.8321(2) 0.56778(16) 0.0515(7) Uani 1 1 d . . . . .
H48 H 0.364820 0.861180 0.605520 0.062 Uiso 1 1 calc R U . . .
C49 C 0.4192(4) 0.9016(3) 0.51916(17) 0.0604(8) Uani 1 1 d . . . . .
H49 H 0.363798 0.978335 0.523447 0.072 Uiso 1 1 calc R U . . .
C50 C 0.4984(4) 0.8614(3) 0.46521(17) 0.0655(10) Uani 1 1 d . . . . .
H50 H 0.497918 0.910090 0.432270 0.079 Uiso 1 1 calc R U . . .
C51 C 0.5794(4) 0.7498(3) 0.45832(15) 0.0592(8) Uani 1 1 d . . . . .
H51 H 0.636305 0.722561 0.421027 0.071 Uiso 1 1 calc R U . . .
C52 C 0.5775(3) 0.6778(3) 0.50585(13) 0.0469(6) Uani 1 1 d . . . . .
H52 H 0.631019 0.600539 0.500710 0.056 Uiso 1 1 calc R U . . .
F1 F 0.0240(8) 1.1366(7) 0.6921(4) 0.156(3) Uani 0.515(3) 1 d D U P A 1
F2 F 0.1317(7) 1.2571(5) 0.6581(4) 0.138(3) Uani 0.515(3) 1 d D U P A 1
F3 F 0.1000(11) 1.1477(9) 0.6034(4) 0.173(4) Uani 0.515(3) 1 d D U P A 1
F4 F 0.2357(7) 1.0666(6) 0.6513(5) 0.155(3) Uani 0.515(3) 1 d D U P A 1
B1 B 0.1289(7) 1.1544(6) 0.6588(4) 0.069(2) Uani 0.515(3) 1 d D U P A 1
F5 F -0.0692(12) 0.4723(11) 1.0427(5) 0.146(3) Uani 0.485(3) 1 d D U P A 2
F6 F 0.1088(7) 0.4522(8) 1.0263(4) 0.195(5) Uani 0.485(3) 1 d D U P A 2
F7 F 0.030(2) 0.5454(11) 0.9572(6) 0.267(10) Uani 0.485(3) 1 d D U P A 2
F8 F -0.0373(7) 0.6338(6) 1.0413(3) 0.136(3) Uani 0.485(3) 1 d D U P A 2
B2 B 0.0068(10) 0.5314(8) 1.0158(5) 0.101(3) Uani 0.485(3) 1 d D U P A 2
N7 N 0.0624(12) 0.9471(10) 0.5086(5) 0.137(4) Uani 0.515(3) 1 d D U P A 1
C53 C 0.0382(15) 0.9077(13) 0.6219(6) 0.099(4) Uani 0.515(3) 1 d D U P A 1
H53A H 0.007935 0.843350 0.630711 0.148 Uiso 0.515(3) 1 calc R U P A 1
H53B H -0.022063 0.974745 0.645612 0.148 Uiso 0.515(3) 1 calc R U P A 1
H53C H 0.121095 0.889082 0.631832 0.148 Uiso 0.515(3) 1 calc R U P A 1
C54 C 0.0496(11) 0.9313(9) 0.5587(5) 0.102(3) Uani 0.515(3) 1 d D U P A 1
N8 N 0.1474(17) 1.0767(13) 0.6281(7) 0.146(5) Uani 0.485(3) 1 d D U P A 2
C55 C 0.010(2) 0.9501(18) 0.6268(12) 0.167(10) Uani 0.485(3) 1 d D U P A 2
H55A H 0.062980 0.883113 0.601136 0.251 Uiso 0.485(3) 1 calc R U P A 2
H55B H -0.064450 0.991144 0.610820 0.251 Uiso 0.485(3) 1 calc R U P A 2
H55C H -0.016917 0.926281 0.667325 0.251 Uiso 0.485(3) 1 calc R U P A 2
C56 C 0.0828(12) 1.0244(15) 0.6286(7) 0.123(5) Uani 0.485(3) 1 d D U 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 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.7974 3.6876 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 '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
P2 Cu1 P1 111.82(3) . . ?
N1 Cu1 P1 105.01(7) . . ?
N1 Cu1 P2 114.23(7) . . ?
N2 Cu1 P1 112.63(8) . . ?
N2 Cu1 P2 127.08(8) . . ?
N2 Cu1 N1 79.86(9) . . ?
C40 P1 Cu1 113.97(9) . . ?
C40 P1 C41 101.53(12) . . ?
C41 P1 Cu1 115.37(10) . . ?
C47 P1 Cu1 115.21(9) . . ?
C47 P1 C40 106.14(13) . . ?
C47 P1 C41 103.08(13) . . ?
C17 P2 Cu1 112.42(11) . . ?
C17 P2 C29 103.91(14) . . ?
C23 P2 Cu1 121.99(13) . . ?
C23 P2 C17 104.01(16) . . ?
C23 P2 C29 101.99(14) . . ?
C29 P2 Cu1 110.65(9) . . ?
C34 O1 C35 116.7(2) . . ?
C6 N1 Cu1 114.75(17) . . ?
C10 N1 Cu1 126.64(19) . . ?
C10 N1 C6 117.9(2) . . ?
C1 N2 Cu1 127.83(19) . . ?
C1 N2 C5 117.5(2) . . ?
C5 N2 Cu1 114.63(17) . . ?
N4 N3 H3 124.3 . . ?
C11 N3 H3 124.3 . . ?
C11 N3 N4 111.4(3) . . ?
C13 N4 N3 104.6(3) . . ?
N6 N5 H5 124.4 . . ?
C14 N5 H5 124.4 . . ?
C14 N5 N6 111.3(3) . . ?
C16 N6 N5 105.4(3) . . ?
N2 C1 H1 118.2 . . ?
N2 C1 C2 123.7(3) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.7(3) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C12 121.1(3) . . ?
C4 C3 C2 116.7(3) . . ?
C4 C3 C12 122.2(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.5(2) . . ?
C5 C4 H4 119.8 . . ?
N2 C5 C4 121.9(2) . . ?
N2 C5 C6 115.5(2) . . ?
C4 C5 C6 122.5(2) . . ?
N1 C6 C5 114.5(2) . . ?
N1 C6 C7 122.2(2) . . ?
C7 C6 C5 123.3(2) . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.7(2) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C9 117.3(2) . . ?
C7 C8 C15 122.6(3) . . ?
C9 C8 C15 120.1(2) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.5(2) . . ?
C10 C9 H9 120.2 . . ?
N1 C10 C9 123.3(3) . . ?
N1 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
N3 C11 H11 125.7 . . ?
N3 C11 C12 108.5(3) . . ?
C12 C11 H11 125.7 . . ?
C11 C12 C3 127.7(3) . . ?
C11 C12 C13 103.5(3) . . ?
C13 C12 C3 128.7(3) . . ?
N4 C13 C12 111.9(3) . . ?
N4 C13 H13 124.0 . . ?
C12 C13 H13 124.0 . . ?
N5 C14 H14 126.0 . . ?
N5 C14 C15 108.0(3) . . ?
C15 C14 H14 126.0 . . ?
C14 C15 C8 129.0(3) . . ?
C14 C15 C16 103.2(3) . . ?
C16 C15 C8 127.7(3) . . ?
N6 C16 C15 112.0(3) . . ?
N6 C16 H16 124.0 . . ?
C15 C16 H16 124.0 . . ?
C18 C17 P2 117.1(3) . . ?
C22 C17 P2 124.5(3) . . ?
C22 C17 C18 118.3(3) . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.7(4) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(5) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.5 . . ?
C20 C21 C22 119.1(5) . . ?
C22 C21 H21 120.5 . . ?
C17 C22 H22 119.0 . . ?
C21 C22 C17 122.0(4) . . ?
C21 C22 H22 119.0 . . ?
C24 C23 P2 122.6(3) . . ?
C28 C23 P2 118.3(3) . . ?
C28 C23 C24 119.0(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(5) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.3(6) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 118.9 . . ?
C25 C26 C27 122.1(5) . . ?
C27 C26 H26 118.9 . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.5(5) . . ?
C28 C27 H27 120.7 . . ?
C23 C28 C27 120.6(5) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 P2 124.2(2) . . ?
C30 C29 C34 117.8(3) . . ?
C34 C29 P2 117.8(2) . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.6(3) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(3) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.3(3) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 120.5 . . ?
C34 C33 C32 118.9(3) . . ?
C34 C33 H33 120.5 . . ?
O1 C34 C29 116.3(2) . . ?
C33 C34 O1 121.8(3) . . ?
C33 C34 C29 121.8(3) . . ?
O1 C35 C40 119.9(2) . . ?
C36 C35 O1 117.7(2) . . ?
C36 C35 C40 122.3(3) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 C35 118.7(3) . . ?
C37 C36 H36 120.6 . . ?
C36 C37 H37 119.4 . . ?
C38 C37 C36 121.2(3) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.5(3) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 119.2 . . ?
C38 C39 C40 121.7(3) . . ?
C40 C39 H39 119.2 . . ?
C35 C40 P1 120.6(2) . . ?
C39 C40 P1 122.5(2) . . ?
C39 C40 C35 116.5(2) . . ?
C42 C41 P1 117.9(2) . . ?
C46 C41 P1 122.5(2) . . ?
C46 C41 C42 119.6(3) . . ?
C41 C42 H42 120.2 . . ?
C41 C42 C43 119.7(4) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.7(4) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.5(3) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.7(4) . . ?
C46 C45 H45 119.7 . . ?
C41 C46 C45 119.9(4) . . ?
C41 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C48 C47 P1 115.8(2) . . ?
C52 C47 P1 124.6(2) . . ?
C52 C47 C48 119.6(3) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 C47 119.2(3) . . ?
C49 C48 H48 120.4 . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.8(3) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.2(3) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.9(3) . . ?
C52 C51 H51 120.1 . . ?
C47 C52 C51 120.2(3) . . ?
C47 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
F1 B1 F3 95.8(8) . . ?
F2 B1 F1 117.6(7) . . ?
F2 B1 F3 100.5(7) . . ?
F2 B1 F4 120.0(8) . . ?
F4 B1 F1 116.1(7) . . ?
F4 B1 F3 98.8(8) . . ?
F7 F5 B2 68(3) 2_567 . ?
F5 F7 B2 86(3) 2_567 . ?
B2 F7 B2 53.4(10) 2_567 . ?
F6 B2 F5 92.1(9) . . ?
F6 B2 F7 105.9(9) . . ?
F6 B2 F8 122.3(10) . . ?
F7 B2 F5 18.3(11) 2_567 . ?
F7 B2 F5 122.2(13) . . ?
F7 B2 F6 73.8(10) 2_567 . ?
F7 B2 F7 126.6(10) 2_567 . ?
F7 B2 F8 118.3(13) 2_567 . ?
F8 B2 F5 108.4(9) . . ?
F8 B2 F7 106.7(10) . . ?
B2 B2 F5 64.9(12) 2_567 . ?
B2 B2 F6 90.5(12) 2_567 . ?
B2 B2 F7 60.6(13) 2_567 . ?
B2 B2 F8 147.2(15) 2_567 . ?
C54 N7 N7 112.9(15) . 2_576 ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
N7 C54 C53 177.7(16) . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
N8 C56 C55 175(2) . . ?
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 P1 2.2653(8) . ?
Cu1 P2 2.2312(8) . ?
Cu1 N1 2.055(2) . ?
Cu1 N2 2.045(2) . ?
P1 C40 1.830(3) . ?
P1 C41 1.839(3) . ?
P1 C47 1.818(3) . ?
P2 C17 1.822(3) . ?
P2 C23 1.816(3) . ?
P2 C29 1.828(3) . ?
O1 C34 1.387(3) . ?
O1 C35 1.391(3) . ?
N1 C6 1.349(3) . ?
N1 C10 1.337(3) . ?
N2 C1 1.337(4) . ?
N2 C5 1.353(3) . ?
N3 H3 0.8800 . ?
N3 N4 1.337(4) . ?
N3 C11 1.329(4) . ?
N4 C13 1.330(4) . ?
N5 H5 0.8800 . ?
N5 N6 1.335(4) . ?
N5 C14 1.333(4) . ?
N6 C16 1.322(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.370(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.399(4) . ?
C3 C4 1.392(4) . ?
C3 C12 1.460(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(4) . ?
C5 C6 1.486(3) . ?
C6 C7 1.376(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(4) . ?
C8 C9 1.398(4) . ?
C8 C15 1.452(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.361(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.363(4) . ?
C12 C13 1.386(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.381(4) . ?
C15 C16 1.388(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(5) . ?
C17 C22 1.382(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.374(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.366(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.400(6) . ?
C23 C28 1.381(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.365(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.373(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(4) . ?
C29 C34 1.394(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.367(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(4) . ?
C35 C36 1.390(4) . ?
C35 C40 1.400(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.373(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.372(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.396(4) . ?
C41 C42 1.387(4) . ?
C41 C46 1.380(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.393(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.376(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.367(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.397(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.403(4) . ?
C47 C52 1.379(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.385(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.364(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.384(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.385(4) . ?
C52 H52 0.9500 . ?
F1 B1 1.362(8) . ?
F2 B1 1.299(8) . ?
F3 B1 1.397(9) . ?
F4 B1 1.323(8) . ?
F5 F7 0.43(3) 2_567 ?
F5 B2 1.369(19) 2_567 ?
F5 B2 1.364(10) . ?
F6 F7 1.55(2) 2_567 ?
F6 B2 1.767(17) 2_567 ?
F6 B2 1.317(10) . ?
F7 B2 1.27(2) 2_567 ?
F7 B2 1.326(10) . ?
F8 B2 1.319(9) . ?
B2 B2 1.17(2) 2_567 ?
N7 N7 1.70(3) 2_576 ?
N7 C54 1.144(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C54 1.453(9) . ?
N8 C56 1.147(8) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 C56 1.457(9) . ?
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
Cu1 P1 C40 C35 -34.9(2) . . . . ?
Cu1 P1 C40 C39 138.2(2) . . . . ?
Cu1 P1 C41 C42 -54.9(3) . . . . ?
Cu1 P1 C41 C46 124.1(3) . . . . ?
Cu1 P1 C47 C48 -43.1(2) . . . . ?
Cu1 P1 C47 C52 137.4(2) . . . . ?
Cu1 P2 C17 C18 -45.4(3) . . . . ?
Cu1 P2 C17 C22 131.8(3) . . . . ?
Cu1 P2 C23 C24 156.1(3) . . . . ?
Cu1 P2 C23 C28 -27.4(3) . . . . ?
Cu1 P2 C29 C30 124.8(2) . . . . ?
Cu1 P2 C29 C34 -49.2(2) . . . . ?
Cu1 N1 C6 C5 -9.7(3) . . . . ?
Cu1 N1 C6 C7 168.9(2) . . . . ?
Cu1 N1 C10 C9 -167.7(2) . . . . ?
Cu1 N2 C1 C2 180.0(3) . . . . ?
Cu1 N2 C5 C4 180.0(2) . . . . ?
Cu1 N2 C5 C6 0.2(3) . . . . ?
P1 C41 C42 C43 -180.0(3) . . . . ?
P1 C41 C46 C45 -179.8(3) . . . . ?
P1 C47 C48 C49 -178.1(2) . . . . ?
P1 C47 C52 C51 -180.0(2) . . . . ?
P2 C17 C18 C19 177.8(4) . . . . ?
P2 C17 C22 C21 -177.0(4) . . . . ?
P2 C23 C24 C25 175.4(4) . . . . ?
P2 C23 C28 C27 -177.2(3) . . . . ?
P2 C29 C30 C31 -174.2(2) . . . . ?
P2 C29 C34 O1 -5.6(3) . . . . ?
P2 C29 C34 C33 174.2(2) . . . . ?
O1 C35 C36 C37 178.6(3) . . . . ?
O1 C35 C40 P1 -5.2(4) . . . . ?
O1 C35 C40 C39 -178.6(3) . . . . ?
N1 C6 C7 C8 0.8(5) . . . . ?
N2 C1 C2 C3 -0.2(6) . . . . ?
N2 C5 C6 N1 6.3(4) . . . . ?
N2 C5 C6 C7 -172.2(3) . . . . ?
N3 N4 C13 C12 1.0(5) . . . . ?
N3 C11 C12 C3 177.9(4) . . . . ?
N3 C11 C12 C13 -0.5(5) . . . . ?
N4 N3 C11 C12 1.2(5) . . . . ?
N5 N6 C16 C15 -0.2(6) . . . . ?
N5 C14 C15 C8 178.7(4) . . . . ?
N5 C14 C15 C16 -0.8(5) . . . . ?
N6 N5 C14 C15 0.7(5) . . . . ?
C1 N2 C5 C4 -0.2(5) . . . . ?
C1 N2 C5 C6 180.0(3) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C1 C2 C3 C12 180.0(4) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C2 C3 C12 C11 9.0(6) . . . . ?
C2 C3 C12 C13 -173.0(4) . . . . ?
C3 C4 C5 N2 0.2(5) . . . . ?
C3 C4 C5 C6 179.9(3) . . . . ?
C3 C12 C13 N4 -178.7(4) . . . . ?
C4 C3 C12 C11 -171.1(4) . . . . ?
C4 C3 C12 C13 6.9(6) . . . . ?
C4 C5 C6 N1 -173.5(3) . . . . ?
C4 C5 C6 C7 8.0(5) . . . . ?
C5 N2 C1 C2 0.3(5) . . . . ?
C5 C6 C7 C8 179.2(3) . . . . ?
C6 N1 C10 C9 2.3(5) . . . . ?
C6 C7 C8 C9 0.8(5) . . . . ?
C6 C7 C8 C15 -179.8(3) . . . . ?
C7 C8 C9 C10 -0.9(5) . . . . ?
C7 C8 C15 C14 -3.8(6) . . . . ?
C7 C8 C15 C16 175.6(4) . . . . ?
C8 C9 C10 N1 -0.7(5) . . . . ?
C8 C15 C16 N6 -178.9(4) . . . . ?
C9 C8 C15 C14 175.5(4) . . . . ?
C9 C8 C15 C16 -5.1(6) . . . . ?
C10 N1 C6 C5 179.1(3) . . . . ?
C10 N1 C6 C7 -2.3(4) . . . . ?
C11 N3 N4 C13 -1.4(5) . . . . ?
C11 C12 C13 N4 -0.4(5) . . . . ?
C12 C3 C4 C5 -180.0(3) . . . . ?
C14 N5 N6 C16 -0.3(5) . . . . ?
C14 C15 C16 N6 0.6(5) . . . . ?
C15 C8 C9 C10 179.7(3) . . . . ?
C17 P2 C23 C24 27.8(4) . . . . ?
C17 P2 C23 C28 -155.7(3) . . . . ?
C17 P2 C29 C30 -114.3(3) . . . . ?
C17 P2 C29 C34 71.6(2) . . . . ?
C17 C18 C19 C20 -0.2(8) . . . . ?
C18 C17 C22 C21 0.1(6) . . . . ?
C18 C19 C20 C21 -0.5(9) . . . . ?
C19 C20 C21 C22 1.0(9) . . . . ?
C20 C21 C22 C17 -0.8(8) . . . . ?
C22 C17 C18 C19 0.4(6) . . . . ?
C23 P2 C17 C18 88.5(3) . . . . ?
C23 P2 C17 C22 -94.2(3) . . . . ?
C23 P2 C29 C30 -6.4(3) . . . . ?
C23 P2 C29 C34 179.6(2) . . . . ?
C23 C24 C25 C26 1.8(9) . . . . ?
C24 C23 C28 C27 -0.7(6) . . . . ?
C24 C25 C26 C27 -0.8(10) . . . . ?
C25 C26 C27 C28 -0.8(9) . . . . ?
C26 C27 C28 C23 1.6(7) . . . . ?
C28 C23 C24 C25 -1.1(7) . . . . ?
C29 P2 C17 C18 -165.1(3) . . . . ?
C29 P2 C17 C22 12.2(3) . . . . ?
C29 P2 C23 C24 -80.0(3) . . . . ?
C29 P2 C23 C28 96.4(3) . . . . ?
C29 C30 C31 C32 0.6(5) . . . . ?
C30 C29 C34 O1 180.0(2) . . . . ?
C30 C29 C34 C33 -0.2(4) . . . . ?
C30 C31 C32 C33 -0.7(5) . . . . ?
C31 C32 C33 C34 0.4(4) . . . . ?
C32 C33 C34 O1 179.9(2) . . . . ?
C32 C33 C34 C29 0.1(4) . . . . ?
C34 O1 C35 C36 105.2(3) . . . . ?
C34 O1 C35 C40 -77.8(3) . . . . ?
C34 C29 C30 C31 -0.1(4) . . . . ?
C35 O1 C34 C29 144.7(2) . . . . ?
C35 O1 C34 C33 -35.1(3) . . . . ?
C35 C36 C37 C38 -0.2(5) . . . . ?
C36 C35 C40 P1 171.7(2) . . . . ?
C36 C35 C40 C39 -1.7(4) . . . . ?
C36 C37 C38 C39 -1.1(6) . . . . ?
C37 C38 C39 C40 1.0(5) . . . . ?
C38 C39 C40 P1 -172.9(3) . . . . ?
C38 C39 C40 C35 0.4(4) . . . . ?
C40 P1 C41 C42 68.8(3) . . . . ?
C40 P1 C41 C46 -112.2(3) . . . . ?
C40 P1 C47 C48 -170.3(2) . . . . ?
C40 P1 C47 C52 10.3(3) . . . . ?
C40 C35 C36 C37 1.7(5) . . . . ?
C41 P1 C40 C35 -159.6(2) . . . . ?
C41 P1 C40 C39 13.5(3) . . . . ?
C41 P1 C47 C48 83.4(2) . . . . ?
C41 P1 C47 C52 -96.0(3) . . . . ?
C41 C42 C43 C44 -0.9(6) . . . . ?
C42 C41 C46 C45 -0.8(5) . . . . ?
C42 C43 C44 C45 0.5(6) . . . . ?
C43 C44 C45 C46 -0.2(6) . . . . ?
C44 C45 C46 C41 0.4(6) . . . . ?
C46 C41 C42 C43 1.0(5) . . . . ?
C47 P1 C40 C35 93.0(2) . . . . ?
C47 P1 C40 C39 -94.0(3) . . . . ?
C47 P1 C41 C42 178.6(2) . . . . ?
C47 P1 C41 C46 -2.4(3) . . . . ?
C47 C48 C49 C50 -1.7(5) . . . . ?
C48 C47 C52 C51 0.6(4) . . . . ?
C48 C49 C50 C51 0.1(5) . . . . ?
C49 C50 C51 C52 1.9(5) . . . . ?
C50 C51 C52 C47 -2.2(5) . . . . ?
C52 C47 C48 C49 1.4(4) . . . . ?
F5 F7 B2 F5 -119(3) 2_567 . . . ?
F5 F7 B2 F6 -154(4) 2_567 . . 2_567 ?
F5 F7 B2 F6 -16(4) 2_567 . . . ?
F5 F7 B2 F7 -98(3) 2_567 . . 2_567 ?
F5 F7 B2 F8 115(4) 2_567 . . . ?
F5 F7 B2 B2 -98(3) 2_567 . . 2_567 ?
F6 F7 B2 F5 154(4) 2_567 . . 2_567 ?
F6 F7 B2 F5 35.0(14) 2_567 . . . ?
F6 F7 B2 F6 138.0(8) 2_567 . . . ?
F6 F7 B2 F7 56.6(12) 2_567 . . 2_567 ?
F6 F7 B2 F8 -90.4(10) 2_567 . . . ?
F6 F7 B2 B2 56.6(12) 2_567 . . 2_567 ?
F7 F5 B2 F5 89(3) 2_567 . . 2_567 ?
F7 F5 B2 F6 140(4) 2_567 . . 2_567 ?
F7 F5 B2 F6 -1(3) 2_567 . . . ?
F7 F5 B2 F7 110(3) 2_567 . . . ?
F7 F5 B2 F8 -126(4) 2_567 . . . ?
F7 F5 B2 B2 89(3) 2_567 . . 2_567 ?
F7 F6 B2 F5 -129.3(15) 2_567 . . 2_567 ?
F7 F6 B2 F5 0.2(11) 2_567 . . . ?
F7 F6 B2 F6 -64.8(12) 2_567 . . 2_567 ?
F7 F6 B2 F7 -124.2(10) 2_567 . . . ?
F7 F6 B2 F8 113.6(16) 2_567 . . . ?
F7 F6 B2 B2 -64.8(12) 2_567 . . 2_567 ?
B2 F5 B2 F5 -0.001(3) 2_567 . . 2_567 ?
B2 F5 B2 F6 -89.6(11) 2_567 . . . ?
B2 F5 B2 F6 51.5(9) 2_567 . . 2_567 ?
B2 F5 B2 F7 20.7(11) 2_567 . . . ?
B2 F5 B2 F7 -89(3) 2_567 . . 2_567 ?
B2 F5 B2 F8 145.3(15) 2_567 . . . ?
B2 F6 B2 F5 64.9(12) 2_567 . . . ?
B2 F6 B2 F5 -64.5(10) 2_567 . . 2_567 ?
B2 F6 B2 F6 -0.001(2) 2_567 . . 2_567 ?
B2 F6 B2 F7 64.8(12) 2_567 . . 2_567 ?
B2 F6 B2 F7 -59.5(13) 2_567 . . . ?
B2 F6 B2 F8 178(2) 2_567 . . . ?
B2 F7 B2 F5 98(3) 2_567 . . 2_567 ?
B2 F7 B2 F5 -21.6(13) 2_567 . . . ?
B2 F7 B2 F6 -56.6(12) 2_567 . . 2_567 ?
B2 F7 B2 F6 81.4(13) 2_567 . . . ?
B2 F7 B2 F7 0.004(2) 2_567 . . 2_567 ?
B2 F7 B2 F8 -146.9(16) 2_567 . . . ?
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 -0.448 0.448 0.000 766.8 148.4 ?
