#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:57:02 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252819 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/40/7704060.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_7704060
loop_
_publ_author_name
'Torres-Huerta, Aaron'
'Chan, Tiffany G.'
'White, Andrew J. P.'
'Vilar, Ramon'
_publ_section_title
;
 Molecular recognition of bisphosphonate-based drugs by di-zinc receptors
 in aqueous solution and on gold nanoparticles.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5939
_journal_page_last               5948
_journal_paper_doi               10.1039/d0dt00930j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C45 H53 N8 O8 P2 Zn2, B F4, 0.5(C7 H8), 8(H2 O), 1.5(C H4 O)'
_chemical_formula_sum            'C50 H79 B F4 N8 O17.5 P2 Zn2'
_chemical_formula_weight         1351.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-02-18 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.414(3)
_cell_angle_beta                 93.300(3)
_cell_angle_gamma                100.305(3)
_cell_formula_units_Z            2
_cell_length_a                   12.3489(3)
_cell_length_b                   13.7028(5)
_cell_length_c                   18.1556(8)
_cell_measurement_reflns_used    6239
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.6440
_cell_measurement_theta_min      4.0390
_cell_volume                     3017.14(19)
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.4115
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17430
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.793
_diffrn_reflns_theta_min         3.645
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.229
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       'tabular needles'
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.976
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         11520
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1117P)²+0.2150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1796
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8585
_reflns_number_total             11520
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00930j2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7704059--7704060.cif.'
_cod_original_cell_volume        3017.13(18)
_cod_original_formula_sum        'C50 H79 B F4 N8 O17.50 P2 Zn2'
_cod_database_code               7704060
_shelx_shelxl_version_number     2017/1
_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. 
;
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
Zn1 Zn 0.56344(4) 0.30142(3) 0.27281(3) 0.03614(14) Uani 1 1 d . . . . .
Zn2 Zn 0.26575(4) 0.22921(3) 0.27128(3) 0.03501(14) Uani 1 1 d . . . . .
O1 O 0.4030(2) 0.33248(18) 0.24822(14) 0.0374(5) Uani 1 1 d . . . . .
C2 C 0.3899(3) 0.4215(3) 0.2240(2) 0.0372(7) Uani 1 1 d . . . . .
C3 C 0.3185(3) 0.4304(3) 0.1621(2) 0.0389(7) Uani 1 1 d . . . . .
C4 C 0.3077(3) 0.5249(3) 0.1375(2) 0.0433(8) Uani 1 1 d . . . . .
H4 H 0.258867 0.530561 0.095953 0.052 Uiso 1 1 calc R U . . .
C5 C 0.3654(3) 0.6096(3) 0.1714(2) 0.0455(9) Uani 1 1 d . . . . .
C6 C 0.4338(3) 0.6004(3) 0.2331(2) 0.0453(9) Uani 1 1 d . . . . .
H6 H 0.472911 0.658778 0.257616 0.054 Uiso 1 1 calc R U . . .
C7 C 0.4471(3) 0.5085(3) 0.2604(2) 0.0415(8) Uani 1 1 d . . . . .
C8 C 0.2530(3) 0.3392(3) 0.1251(2) 0.0397(8) Uani 1 1 d . . . . .
H8AA H 0.303290 0.294738 0.110454 0.048 Uiso 1 1 calc R U . . .
H8BA H 0.213309 0.357768 0.079867 0.048 Uiso 1 1 calc R U . . .
N9 N 0.1717(3) 0.2857(2) 0.17559(17) 0.0370(6) Uani 1 1 d . . . . .
C10 C 0.1050(3) 0.1963(3) 0.1399(2) 0.0417(8) Uani 1 1 d . . . . .
H10A H 0.152643 0.161100 0.111429 0.050 Uiso 1 1 calc R U . . .
H10B H 0.047964 0.215570 0.105204 0.050 Uiso 1 1 calc R U . . .
C11 C 0.0505(3) 0.1285(3) 0.1970(2) 0.0416(8) Uani 1 1 d . . . . .
C12 C -0.0543(4) 0.0729(3) 0.1853(3) 0.0527(10) Uani 1 1 d . . . . .
H12A H -0.097844 0.079840 0.141461 0.063 Uiso 1 1 calc R U . . .
C13 C -0.0945(4) 0.0065(4) 0.2391(3) 0.0609(12) Uani 1 1 d . . . . .
H13A H -0.166229 -0.032416 0.231953 0.073 Uiso 1 1 calc R U . . .
C14 C -0.0318(4) -0.0029(3) 0.3017(3) 0.0568(11) Uani 1 1 d . . . . .
H14A H -0.057085 -0.050378 0.337613 0.068 Uiso 1 1 calc R U . . .
C15 C 0.0707(4) 0.0591(3) 0.3116(3) 0.0485(9) Uani 1 1 d . . . . .
H15A H 0.114031 0.055058 0.356011 0.058 Uiso 1 1 calc R U . . .
N16 N 0.1102(3) 0.1240(2) 0.26086(19) 0.0409(7) Uani 1 1 d . . . . .
C17 C 0.0988(3) 0.3512(3) 0.2026(2) 0.0406(8) Uani 1 1 d . . . . .
H17A H 0.025272 0.311083 0.209840 0.049 Uiso 1 1 calc R U . . .
H17B H 0.089496 0.401140 0.164751 0.049 Uiso 1 1 calc R U . . .
C18 C 0.1437(3) 0.4035(3) 0.2739(2) 0.0416(8) Uani 1 1 d . . . . .
C19 C 0.1207(4) 0.4962(4) 0.2921(3) 0.0569(11) Uani 1 1 d . . . . .
H19A H 0.078740 0.529840 0.258637 0.068 Uiso 1 1 calc R U . . .
C20 C 0.1604(5) 0.5380(4) 0.3600(3) 0.0662(14) Uani 1 1 d . . . . .
H20A H 0.145328 0.600859 0.374196 0.079 Uiso 1 1 calc R U . . .
C21 C 0.2219(5) 0.4883(4) 0.4070(3) 0.0623(12) Uani 1 1 d . . . . .
H21A H 0.250671 0.516685 0.453491 0.075 Uiso 1 1 calc R U . . .
C22 C 0.2409(4) 0.3972(3) 0.3856(2) 0.0484(9) Uani 1 1 d . . . . .
H22A H 0.283920 0.363076 0.417936 0.058 Uiso 1 1 calc R U . . .
N23 N 0.2009(3) 0.3542(2) 0.32024(17) 0.0410(7) Uani 1 1 d . . . . .
C24 C 0.5191(3) 0.5003(3) 0.3279(2) 0.0463(9) Uani 1 1 d . . . . .
H24A H 0.476120 0.458052 0.363888 0.056 Uiso 1 1 calc R U . . .
H24B H 0.543644 0.566955 0.350697 0.056 Uiso 1 1 calc R U . . .
N25 N 0.6183(3) 0.4568(2) 0.31115(18) 0.0411(7) Uani 1 1 d . . . . .
C26 C 0.6872(3) 0.4524(3) 0.3789(2) 0.0472(9) Uani 1 1 d . . . . .
H26A H 0.640204 0.427090 0.419433 0.057 Uiso 1 1 calc R U . . .
H26B H 0.726888 0.519827 0.393038 0.057 Uiso 1 1 calc R U . . .
C27 C 0.7699(3) 0.3845(3) 0.3670(2) 0.0424(8) Uani 1 1 d . . . . .
C28 C 0.8679(4) 0.3936(4) 0.4101(2) 0.0516(10) Uani 1 1 d . . . . .
H28A H 0.887024 0.444789 0.446540 0.062 Uiso 1 1 calc R U . . .
C29 C 0.9373(4) 0.3266(4) 0.3987(3) 0.0569(11) Uani 1 1 d . . . . .
H29A H 1.004048 0.329846 0.428145 0.068 Uiso 1 1 calc R U . . .
C30 C 0.9073(4) 0.2550(4) 0.3437(3) 0.0553(11) Uani 1 1 d . . . . .
H30A H 0.953738 0.208558 0.334554 0.066 Uiso 1 1 calc R U . . .
C31 C 0.8102(3) 0.2516(3) 0.3026(2) 0.0471(9) Uani 1 1 d . . . . .
H31A H 0.791265 0.203269 0.264009 0.057 Uiso 1 1 calc R U . . .
N32 N 0.7407(3) 0.3144(2) 0.31500(19) 0.0424(7) Uani 1 1 d . . . . .
C33 C 0.6802(3) 0.5124(3) 0.2533(3) 0.0477(9) Uani 1 1 d . . . . .
H33A H 0.759517 0.509827 0.262189 0.057 Uiso 1 1 calc R U . . .
H33B H 0.671792 0.582800 0.256508 0.057 Uiso 1 1 calc R U . . .
C34 C 0.6422(3) 0.4723(3) 0.1770(2) 0.0435(8) Uani 1 1 d . . . . .
C35 C 0.6470(4) 0.5326(3) 0.1159(3) 0.0535(10) Uani 1 1 d . . . . .
H35A H 0.671972 0.602081 0.121267 0.064 Uiso 1 1 calc R U . . .
C36 C 0.6151(4) 0.4906(4) 0.0475(3) 0.0620(12) Uani 1 1 d . . . . .
H36A H 0.618620 0.530789 0.004972 0.074 Uiso 1 1 calc R U . . .
C37 C 0.5780(4) 0.3895(4) 0.0408(3) 0.0566(11) Uani 1 1 d . . . . .
H37A H 0.556021 0.359077 -0.006204 0.068 Uiso 1 1 calc R U . . .
C38 C 0.5735(4) 0.3341(3) 0.1035(2) 0.0459(9) Uani 1 1 d . . . . .
H38A H 0.546253 0.264772 0.099233 0.055 Uiso 1 1 calc R U . . .
N39 N 0.6061(3) 0.3741(2) 0.17059(18) 0.0402(7) Uani 1 1 d . . . . .
C40 C 0.3531(4) 0.7116(3) 0.1440(3) 0.0534(10) Uani 1 1 d . . . . .
H40A H 0.424950 0.757092 0.150763 0.064 Uiso 1 1 calc R U . . .
H40B H 0.331017 0.707130 0.090637 0.064 Uiso 1 1 calc R U . . .
C41 C 0.2684(4) 0.7530(3) 0.1847(3) 0.0515(10) Uani 1 1 d . . . . .
H41A H 0.194930 0.711252 0.173979 0.062 Uiso 1 1 calc R U . . .
H41B H 0.286448 0.751609 0.238473 0.062 Uiso 1 1 calc R U . . .
N42 N 0.2653(2) 0.8562(2) 0.16233(12) 0.0449(7) Uani 1 1 d D . . . .
H42A H 0.261(3) 0.858(2) 0.11274(14) 0.029(9) Uiso 1 1 d D . . . .
H42B H 0.3264(4) 0.8953(5) 0.1823(5) 0.065(16) Uiso 1 1 d D . . . .
C43 C 0.1734(4) 0.8983(3) 0.1926(3) 0.0497(9) Uani 1 1 d . . . . .
H43A H 0.170123 0.883116 0.245757 0.060 Uiso 1 1 calc R U . . .
H43B H 0.189170 0.971358 0.188090 0.060 Uiso 1 1 calc R U . . .
C44 C 0.0642(4) 0.8589(3) 0.1544(3) 0.0504(9) Uani 1 1 d . . . . .
C45 C -0.0116(4) 0.7890(4) 0.1887(3) 0.0643(12) Uani 1 1 d . . . . .
H45A H 0.008729 0.762993 0.234808 0.077 Uiso 1 1 calc R U . . .
C46 C -0.1160(5) 0.7572(6) 0.1566(4) 0.0862(19) Uani 1 1 d . . . . .
H46A H -0.166366 0.707804 0.179547 0.103 Uiso 1 1 calc R U . . .
C47 C -0.1473(6) 0.7980(6) 0.0903(5) 0.095(2) Uani 1 1 d . . . . .
H47A H -0.220104 0.778334 0.068853 0.114 Uiso 1 1 calc R U . . .
C48 C -0.0710(6) 0.8681(6) 0.0552(4) 0.086(2) Uani 1 1 d . . . . .
H48A H -0.091731 0.895452 0.009749 0.104 Uiso 1 1 calc R U . . .
C49 C 0.0346(5) 0.8973(4) 0.0871(3) 0.0656(13) Uani 1 1 d . . . . .
H49A H 0.086828 0.943588 0.062872 0.079 Uiso 1 1 calc R U . . .
C50 C 0.4369(3) 0.0572(3) 0.3387(2) 0.0401(8) Uani 1 1 d . . . . .
P51 P 0.44070(7) 0.08415(6) 0.23881(5) 0.0352(2) Uani 1 1 d . . . . .
O52 O 0.5436(2) 0.16262(19) 0.22803(14) 0.0389(5) Uani 1 1 d . . . . .
O53 O 0.3339(2) 0.12029(18) 0.21627(14) 0.0370(5) Uani 1 1 d . . . . .
O54 O 0.4466(2) -0.01330(19) 0.19976(16) 0.0428(6) Uani 1 1 d . . . . .
P55 P 0.42734(8) 0.16827(7) 0.39484(5) 0.0380(2) Uani 1 1 d . . . . .
O56 O 0.3109(2) 0.1892(2) 0.37384(14) 0.0417(6) Uani 1 1 d . . . . .
O57 O 0.5192(2) 0.2523(2) 0.37666(14) 0.0426(6) Uani 1 1 d . . . . .
O58 O 0.4367(3) 0.1388(2) 0.47556(15) 0.0469(6) Uani 1 1 d . . . . .
O59 O 0.3340(3) -0.0126(2) 0.34653(18) 0.0521(7) Uani 1 1 d . . . . .
C60 C 0.5279(4) 0.0041(3) 0.3669(3) 0.0517(10) Uani 1 1 d . . . . .
H60A H 0.519215 -0.060047 0.339800 0.062 Uiso 1 1 calc R U . . .
H60B H 0.517443 -0.010959 0.419554 0.062 Uiso 1 1 calc R U . . .
C61 C 0.6457(4) 0.0589(4) 0.3604(3) 0.0572(11) Uani 1 1 d . . . . .
H61A H 0.661431 0.062853 0.307495 0.069 Uiso 1 1 calc R U . . .
H61B H 0.651485 0.127535 0.379579 0.069 Uiso 1 1 calc R U . . .
C62 C 0.7329(4) 0.0107(4) 0.4015(3) 0.0589(11) Uani 1 1 d . . . . .
H62A H 0.725261 -0.059082 0.384269 0.071 Uiso 1 1 calc R U . . .
H62B H 0.807022 0.045830 0.389995 0.071 Uiso 1 1 calc R U . . .
N63 N 0.7229(4) 0.0130(4) 0.4818(3) 0.0707(12) Uani 1 1 d . . . . .
B70 B 0.9314(5) 0.6932(5) 0.3800(4) 0.0778(18) Uani 1 1 d D . . . .
F71 F 0.9204(4) 0.6235(3) 0.3237(3) 0.1065(13) Uani 1 1 d D . . . .
F72 F 0.8928(10) 0.6511(5) 0.4431(3) 0.167(4) Uani 0.838(13) 1 d D U P A 1
F73 F 1.0410(4) 0.7394(5) 0.3895(5) 0.136(3) Uani 0.838(13) 1 d D U P A 1
F74 F 0.8737(5) 0.7655(5) 0.3599(4) 0.111(2) Uani 0.838(13) 1 d D U P A 1
F72' F 0.8329(17) 0.722(3) 0.3891(19) 0.140(9) Uiso 0.162(13) 1 d D U P A 2
F73' F 0.966(4) 0.651(2) 0.4439(9) 0.163(11) Uiso 0.162(13) 1 d D U P A 2
F74' F 1.009(3) 0.7751(18) 0.3654(17) 0.160(10) Uiso 0.162(13) 1 d D U P A 2
C80 C -0.133(2) 0.3504(16) 0.0618(13) 0.102(7) Uiso 0.334(9) 1 d D U P B -1
H80A H -0.169876 0.376553 0.102086 0.153 Uiso 0.334(9) 1 calc R U P B -1
H80B H -0.188852 0.314704 0.025901 0.153 Uiso 0.334(9) 1 calc R U P B -1
H80C H -0.086498 0.304863 0.081801 0.153 Uiso 0.334(9) 1 calc R U P B -1
C81 C -0.0607(13) 0.4377(9) 0.0233(8) 0.080(5) Uiso 0.334(9) 1 d DG . P B -1
C82 C 0.0003(13) 0.4203(10) -0.0359(8) 0.081(5) Uiso 0.334(9) 1 d DG U P B -1
H82A H -0.007678 0.355436 -0.056668 0.097 Uiso 0.334(9) 1 calc R U P B -1
C83 C 0.0729(13) 0.4980(12) -0.0647(8) 0.083(6) Uiso 0.334(9) 1 d G U P B -1
H83A H 0.114631 0.486198 -0.105187 0.099 Uiso 0.334(9) 1 calc R U P B -1
C84 C 0.0846(12) 0.5930(11) -0.0344(8) 0.079(5) Uiso 0.334(9) 1 d G U P B -1
H84A H 0.134250 0.646089 -0.054054 0.095 Uiso 0.334(9) 1 calc R U P B -1
C85 C 0.0236(14) 0.6103(9) 0.0248(9) 0.079(6) Uiso 0.334(9) 1 d G U P B -1
H85A H 0.031560 0.675219 0.045598 0.095 Uiso 0.334(9) 1 calc R U P B -1
C86 C -0.0491(14) 0.5326(10) 0.0537(9) 0.079(6) Uiso 0.334(9) 1 d DG U P B -1
H86A H -0.090750 0.544458 0.094119 0.094 Uiso 0.334(9) 1 calc R U P B -1
C80' C 0.083(3) 0.644(2) -0.005(2) 0.077(9) Uiso 0.166(9) 1 d D U P B -2
H80D H 0.065315 0.688981 0.032968 0.115 Uiso 0.166(9) 1 calc R U P B -2
H80E H 0.161960 0.642244 -0.000748 0.115 Uiso 0.166(9) 1 calc R U P B -2
H80F H 0.062920 0.667154 -0.053877 0.115 Uiso 0.166(9) 1 calc R U P B -2
C81' C 0.017(2) 0.5386(16) 0.0061(13) 0.061(8) Uiso 0.166(9) 1 d DG . P B -2
C82' C 0.027(2) 0.460(2) -0.0404(14) 0.066(8) Uiso 0.166(9) 1 d DG U P B -2
H82B H 0.076022 0.469992 -0.079019 0.079 Uiso 0.166(9) 1 calc R U P B -2
C83' C -0.036(3) 0.3666(18) -0.0303(19) 0.103(14) Uiso 0.166(9) 1 d G U P B -2
H83B H -0.029262 0.312839 -0.062119 0.124 Uiso 0.166(9) 1 calc R U P B -2
C84' C -0.108(3) 0.3519(18) 0.026(2) 0.082(11) Uiso 0.166(9) 1 d G U P B -2
H84B H -0.150729 0.288076 0.033054 0.099 Uiso 0.166(9) 1 calc R U P B -2
C85' C -0.118(2) 0.431(2) 0.0727(16) 0.088(12) Uiso 0.166(9) 1 d G . P B -2
H85B H -0.166913 0.420465 0.111328 0.106 Uiso 0.166(9) 1 calc R U P B -2
C86' C -0.055(3) 0.524(2) 0.0627(15) 0.099(15) Uiso 0.166(9) 1 d DG U P B -2
H86B H -0.061629 0.577619 0.094430 0.119 Uiso 0.166(9) 1 calc R U P B -2
O91 O 0.6797(4) 0.7826(4) 0.2866(3) 0.0926(14) Uani 1 1 d . . . . .
O92 O 1.0534(5) 0.9155(5) 0.4753(4) 0.1132(18) Uani 1 1 d . . . . .
O93 O 0.8397(4) 0.8350(4) 0.5206(3) 0.0971(15) Uani 1 1 d . . . . .
O94 O 0.6945(3) 0.1061(3) 0.13531(18) 0.0554(7) Uani 1 1 d . . . . .
O95 O 0.6207(3) -0.0965(3) 0.17521(19) 0.0584(8) Uani 1 1 d . . . . .
O96 O 0.3003(3) 0.0789(3) 0.06308(18) 0.0608(8) Uani 1 1 d . . . . .
O97 O 0.6615(3) 0.1105(3) -0.0155(2) 0.0670(9) Uani 1 1 d . . . . .
O98 O 0.4515(4) 0.1716(3) -0.0349(2) 0.0761(10) Uani 1 1 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'
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'
Zn Zn -1.5491 0.6778 '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
O52 Zn1 O57 94.25(11) . . ?
O52 Zn1 O1 99.61(10) . . ?
O57 Zn1 O1 90.65(11) . . ?
O52 Zn1 N39 94.07(11) . . ?
O57 Zn1 N39 171.40(11) . . ?
O1 Zn1 N39 85.84(11) . . ?
O52 Zn1 N25 168.14(12) . . ?
O57 Zn1 N25 93.47(12) . . ?
O1 Zn1 N25 89.29(11) . . ?
N39 Zn1 N25 78.66(13) . . ?
O52 Zn1 N32 97.78(11) . . ?
O57 Zn1 N32 87.59(12) . . ?
O1 Zn1 N32 162.60(11) . . ?
N39 Zn1 N32 93.41(13) . . ?
N25 Zn1 N32 73.56(12) . . ?
O56 Zn2 O1 100.67(11) . . ?
O56 Zn2 O53 95.17(10) . . ?
O1 Zn2 O53 88.75(10) . . ?
O56 Zn2 N16 95.82(12) . . ?
O1 Zn2 N16 163.10(12) . . ?
O53 Zn2 N16 86.09(11) . . ?
O56 Zn2 N23 89.24(11) . . ?
O1 Zn2 N23 86.67(11) . . ?
O53 Zn2 N23 174.16(12) . . ?
N16 Zn2 N23 97.29(12) . . ?
O56 Zn2 N9 162.22(11) . . ?
O1 Zn2 N9 89.09(11) . . ?
O53 Zn2 N9 99.92(10) . . ?
N16 Zn2 N9 76.00(12) . . ?
N23 Zn2 N9 76.41(11) . . ?
C2 O1 Zn2 119.4(2) . . ?
C2 O1 Zn1 120.4(2) . . ?
Zn2 O1 Zn1 119.96(11) . . ?
O1 C2 C3 120.7(3) . . ?
O1 C2 C7 120.4(3) . . ?
C3 C2 C7 118.9(3) . . ?
C4 C3 C2 119.3(4) . . ?
C4 C3 C8 121.0(3) . . ?
C2 C3 C8 119.7(3) . . ?
C5 C4 C3 122.0(4) . . ?
C4 C5 C6 118.4(4) . . ?
C4 C5 C40 121.4(4) . . ?
C6 C5 C40 120.1(4) . . ?
C5 C6 C7 122.1(4) . . ?
C6 C7 C2 119.3(4) . . ?
C6 C7 C24 121.2(4) . . ?
C2 C7 C24 119.5(3) . . ?
C3 C8 N9 110.7(3) . . ?
C10 N9 C17 109.9(3) . . ?
C10 N9 C8 111.7(3) . . ?
C17 N9 C8 111.5(3) . . ?
C10 N9 Zn2 105.0(2) . . ?
C17 N9 Zn2 110.2(2) . . ?
C8 N9 Zn2 108.4(2) . . ?
N9 C10 C11 110.2(3) . . ?
N16 C11 C12 121.3(4) . . ?
N16 C11 C10 116.0(3) . . ?
C12 C11 C10 122.7(4) . . ?
C11 C12 C13 118.6(5) . . ?
C14 C13 C12 120.4(4) . . ?
C13 C14 C15 117.9(5) . . ?
N16 C15 C14 122.5(4) . . ?
C15 N16 C11 119.1(4) . . ?
C15 N16 Zn2 126.1(3) . . ?
C11 N16 Zn2 114.8(3) . . ?
N9 C17 C18 112.4(3) . . ?
N23 C18 C19 122.1(4) . . ?
N23 C18 C17 116.5(3) . . ?
C19 C18 C17 121.3(4) . . ?
C20 C19 C18 118.2(4) . . ?
C21 C20 C19 119.7(4) . . ?
C22 C21 C20 118.9(4) . . ?
N23 C22 C21 122.4(4) . . ?
C18 N23 C22 118.7(3) . . ?
C18 N23 Zn2 116.0(2) . . ?
C22 N23 Zn2 122.6(3) . . ?
C7 C24 N25 112.1(3) . . ?
C26 N25 C33 111.9(3) . . ?
C26 N25 C24 109.8(3) . . ?
C33 N25 C24 111.3(3) . . ?
C26 N25 Zn1 105.9(2) . . ?
C33 N25 Zn1 108.8(2) . . ?
C24 N25 Zn1 108.9(2) . . ?
N25 C26 C27 110.0(3) . . ?
N32 C27 C28 122.4(4) . . ?
N32 C27 C26 116.0(3) . . ?
C28 C27 C26 121.5(4) . . ?
C29 C28 C27 118.7(4) . . ?
C30 C29 C28 118.5(4) . . ?
C31 C30 C29 119.5(4) . . ?
N32 C31 C30 122.1(4) . . ?
C27 N32 C31 118.6(3) . . ?
C27 N32 Zn1 112.7(2) . . ?
C31 N32 Zn1 127.8(3) . . ?
N25 C33 C34 112.6(3) . . ?
N39 C34 C35 121.3(4) . . ?
N39 C34 C33 116.5(4) . . ?
C35 C34 C33 122.2(4) . . ?
C36 C35 C34 119.2(4) . . ?
C35 C36 C37 119.6(4) . . ?
C38 C37 C36 118.5(4) . . ?
N39 C38 C37 122.5(4) . . ?
C34 N39 C38 119.0(4) . . ?
C34 N39 Zn1 114.7(3) . . ?
C38 N39 Zn1 124.0(3) . . ?
C41 C40 C5 111.5(4) . . ?
N42 C41 C40 110.6(3) . . ?
C41 N42 C43 114.0(3) . . ?
C44 C43 N42 113.0(3) . . ?
C49 C44 C45 119.8(5) . . ?
C49 C44 C43 120.1(5) . . ?
C45 C44 C43 120.0(5) . . ?
C46 C45 C44 120.7(6) . . ?
C45 C46 C47 119.7(7) . . ?
C46 C47 C48 119.8(6) . . ?
C49 C48 C47 119.9(6) . . ?
C48 C49 C44 120.1(6) . . ?
O59 C50 C60 105.7(3) . . ?
O59 C50 P55 106.2(2) . . ?
C60 C50 P55 113.2(3) . . ?
O59 C50 P51 105.5(3) . . ?
C60 C50 P51 113.2(3) . . ?
P55 C50 P51 112.18(19) . . ?
O54 P51 O53 111.26(15) . . ?
O54 P51 O52 111.57(15) . . ?
O53 P51 O52 112.73(15) . . ?
O54 P51 C50 106.40(17) . . ?
O53 P51 C50 106.76(16) . . ?
O52 P51 C50 107.72(17) . . ?
P51 O52 Zn1 122.12(14) . . ?
P51 O53 Zn2 126.68(15) . . ?
O57 P55 O58 111.97(17) . . ?
O57 P55 O56 113.54(16) . . ?
O58 P55 O56 110.64(16) . . ?
O57 P55 C50 109.22(16) . . ?
O58 P55 C50 106.77(17) . . ?
O56 P55 C50 104.18(16) . . ?
P55 O56 Zn2 122.54(16) . . ?
P55 O57 Zn1 127.50(16) . . ?
C50 C60 C61 116.4(4) . . ?
C62 C61 C60 114.1(4) . . ?
N63 C62 C61 111.9(4) . . ?
F72 B70 F74 109.3(7) . . ?
F72' B70 F74' 109.3(11) . . ?
F72 B70 F71 110.9(6) . . ?
F72' B70 F71 110.0(10) . . ?
F74 B70 F71 109.1(6) . . ?
F74' B70 F71 111.1(11) . . ?
F72' B70 F73' 109.9(11) . . ?
F74' B70 F73' 108.3(11) . . ?
F71 B70 F73' 108.3(11) . . ?
F72 B70 F73 112.1(6) . . ?
F74 B70 F73 106.1(6) . . ?
F71 B70 F73 109.3(6) . . ?
C82 C81 C86 120.0 . . ?
C82 C81 C80 121.0(7) . . ?
C86 C81 C80 118.7(7) . . ?
C81 C82 C83 120.0 . . ?
C84 C83 C82 120.0 . . ?
C83 C84 C85 120.0 . . ?
C86 C85 C84 120.0 . . ?
C85 C86 C81 120.0 . . ?
C82' C81' C86' 120.0 . . ?
C82' C81' C80' 121.3(8) . . ?
C86' C81' C80' 118.7(8) . . ?
C83' C82' C81' 120.0 . . ?
C82' C83' C84' 120.0 . . ?
C85' C84' C83' 120.0 . . ?
C84' C85' C86' 120.0 . . ?
C85' C86' C81' 120.0 . . ?
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
Zn1 O52 2.031(3) . ?
Zn1 O57 2.076(3) . ?
Zn1 O1 2.123(2) . ?
Zn1 N39 2.160(3) . ?
Zn1 N25 2.210(3) . ?
Zn1 N32 2.253(3) . ?
Zn2 O56 2.020(3) . ?
Zn2 O1 2.070(3) . ?
Zn2 O53 2.111(2) . ?
Zn2 N16 2.183(3) . ?
Zn2 N23 2.217(3) . ?
Zn2 N9 2.253(3) . ?
O1 C2 1.334(4) . ?
C2 C3 1.408(5) . ?
C2 C7 1.410(5) . ?
C3 C4 1.400(5) . ?
C3 C8 1.494(5) . ?
C4 C5 1.370(6) . ?
C5 C6 1.384(6) . ?
C5 C40 1.517(5) . ?
C6 C7 1.390(6) . ?
C7 C24 1.489(6) . ?
C8 N9 1.496(5) . ?
N9 C10 1.471(5) . ?
N9 C17 1.479(4) . ?
C10 C11 1.503(6) . ?
C11 N16 1.345(5) . ?
C11 C12 1.384(6) . ?
C12 C13 1.390(7) . ?
C13 C14 1.358(8) . ?
C14 C15 1.394(7) . ?
C15 N16 1.336(6) . ?
C17 C18 1.504(5) . ?
C18 N23 1.332(5) . ?
C18 C19 1.391(6) . ?
C19 C20 1.383(7) . ?
C20 C21 1.372(7) . ?
C21 C22 1.369(6) . ?
C22 N23 1.348(5) . ?
C24 N25 1.499(5) . ?
N25 C26 1.462(5) . ?
N25 C33 1.471(6) . ?
C26 C27 1.522(5) . ?
C27 N32 1.330(5) . ?
C27 C28 1.388(6) . ?
C28 C29 1.384(6) . ?
C29 C30 1.382(7) . ?
C30 C31 1.369(6) . ?
C31 N32 1.347(5) . ?
C33 C34 1.505(6) . ?
C34 N39 1.342(5) . ?
C34 C35 1.386(6) . ?
C35 C36 1.371(7) . ?
C36 C37 1.381(8) . ?
C37 C38 1.371(7) . ?
C38 N39 1.343(5) . ?
C40 C41 1.501(6) . ?
C41 N42 1.481(5) . ?
N42 C43 1.491(5) . ?
C43 C44 1.489(6) . ?
C44 C49 1.390(7) . ?
C44 C45 1.391(7) . ?
C45 C46 1.378(8) . ?
C46 C47 1.395(11) . ?
C47 C48 1.403(11) . ?
C48 C49 1.385(9) . ?
C50 O59 1.462(5) . ?
C50 C60 1.512(5) . ?
C50 P55 1.850(4) . ?
C50 P51 1.856(4) . ?
P51 O54 1.523(3) . ?
P51 O53 1.526(3) . ?
P51 O52 1.534(3) . ?
P55 O57 1.518(3) . ?
P55 O58 1.526(3) . ?
P55 O56 1.543(3) . ?
C60 C61 1.525(7) . ?
C61 C62 1.524(6) . ?
C62 N63 1.471(7) . ?
B70 F72 1.360(8) . ?
B70 F72' 1.361(12) . ?
B70 F74 1.361(7) . ?
B70 F74' 1.376(12) . ?
B70 F71 1.377(7) . ?
B70 F73' 1.381(12) . ?
B70 F73 1.388(8) . ?
C80 C81 1.56(2) . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C82 C83 1.3900 . ?
C83 C84 1.3900 . ?
C84 C85 1.3900 . ?
C85 C86 1.3900 . ?
C80' C81' 1.54(2) . ?
C81' C82' 1.3900 . ?
C81' C86' 1.3900 . ?
C82' C83' 1.3900 . ?
C83' C84' 1.3900 . ?
C84' C85' 1.3900 . ?
C85' C86' 1.3900 . ?
