#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:26:19 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267137 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/75/7707538.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_7707538
loop_
_publ_author_name
'Yadav, Ravi'
'Dahlen, Milena'
'Singh, Akhil K.'
'Sun, Xiaofei'
'Gamer, Michael T.'
'Roesky, Peter W.'
_publ_section_title
;
 Nonanuclear zinc-gold [Zn₃Au₆] heterobimetallic
 complexes.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8558
_journal_page_last               8566
_journal_paper_doi               10.1039/d1dt01396c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C48 H36 N2 O4 P2 Zn'
_chemical_formula_sum            'C48 H36 N2 O4 P2 Zn'
_chemical_formula_weight         832.10
_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             2020-12-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2020-12-21 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                110.168(4)
_cell_angle_beta                 101.993(4)
_cell_angle_gamma                103.328(4)
_cell_formula_units_Z            2
_cell_length_a                   10.3183(5)
_cell_length_b                   14.3647(8)
_cell_length_c                   15.5865(8)
_cell_measurement_reflns_used    25393
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.68
_cell_measurement_theta_min      1.60
_cell_volume                     2003.1(2)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
PLATON (A.L.Spek, 2009)
;
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
PLATON (A.L.Spek, 2009)
;
_computing_molecular_graphics    'Diamond 4, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
 251 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0150
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20291
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.217
_diffrn_reflns_theta_min         1.599
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.393
_exptl_crystal_size_min          0.288
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         10736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0303
_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)+(0.0463P)²+0.4315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0819
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8854
_reflns_number_total             10736
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01396c2.cif
_cod_data_source_block           ry381
_cod_depositor_comments
'Adding full bibliography for 7707538--7707541.cif.'
_cod_original_cell_volume        2003.08(19)
_cod_database_code               7707538
_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.
;
_shelx_estimated_absorpt_t_max   0.815
_shelx_estimated_absorpt_t_min   0.727
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C32(H32), C33(H33),
 C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44),
  C45(H45), C46(H46), C47(H47), C48(H48)
;
_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
Zn Zn 0.35265(2) 0.61859(2) 0.62408(2) 0.02392(5) Uani 1 1 d . . . . .
C1 C 0.33803(16) 0.56906(12) 0.41538(12) 0.0345(3) Uani 1 1 d . . . . .
H1 H 0.427559 0.561534 0.433231 0.041 Uiso 1 1 calc R U . . .
N1 N 0.27504(12) 0.59669(9) 0.48265(9) 0.0256(2) Uani 1 1 d . . . . .
O1 O 0.47853(10) 0.75643(8) 0.71201(8) 0.0288(2) Uani 1 1 d . . . . .
P1 P 0.93467(4) 1.25003(3) 0.87057(3) 0.02447(8) Uani 1 1 d . . . . .
C2 C 0.2773(2) 0.55117(14) 0.32112(13) 0.0434(4) Uani 1 1 d . . . . .
H2 H 0.324506 0.532025 0.274935 0.052 Uiso 1 1 calc R U . . .
N2 N 0.15742(12) 0.63775(9) 0.62032(9) 0.0268(2) Uani 1 1 d . . . . .
O2 O 0.60573(11) 0.72184(8) 0.61366(8) 0.0333(2) Uani 1 1 d . . . . .
P2 P 0.15625(4) 0.01765(3) 0.64882(3) 0.02414(8) Uani 1 1 d . . . . .
C3 C 0.1475(2) 0.56142(15) 0.29489(13) 0.0449(4) Uani 1 1 d . . . . .
H3 H 0.103730 0.549329 0.230271 0.054 Uiso 1 1 calc R U . . .
O3 O 0.37992(11) 0.48229(8) 0.60831(8) 0.0287(2) Uani 1 1 d . . . . .
C4 C 0.08132(17) 0.58954(13) 0.36366(12) 0.0379(4) Uani 1 1 d . . . . .
H4 H -0.008495 0.596938 0.346847 0.045 Uiso 1 1 calc R U . . .
O4 O 0.31012(14) 0.53517(9) 0.73534(9) 0.0402(3) Uani 1 1 d . . . . .
C5 C 0.14767(14) 0.60686(11) 0.45760(11) 0.0266(3) Uani 1 1 d . . . . .
C6 C 0.08524(13) 0.63527(10) 0.53681(11) 0.0262(3) Uani 1 1 d . . . . .
C7 C -0.04121(15) 0.65546(12) 0.52603(13) 0.0367(4) Uani 1 1 d . . . . .
H7 H -0.089808 0.655332 0.467088 0.044 Uiso 1 1 calc R U . . .
C8 C -0.09548(16) 0.67567(13) 0.60169(15) 0.0427(4) Uani 1 1 d . . . . .
H8 H -0.182946 0.687876 0.595006 0.051 Uiso 1 1 calc R U . . .
C9 C -0.02114(18) 0.67791(13) 0.68698(15) 0.0428(4) Uani 1 1 d . . . . .
H9 H -0.056467 0.691709 0.740065 0.051 Uiso 1 1 calc R U . . .
C10 C 0.10578(17) 0.65977(13) 0.69429(13) 0.0361(3) Uani 1 1 d . . . . .
H10 H 0.158100 0.663033 0.753727 0.043 Uiso 1 1 calc R U . . .
C11 C 0.58185(14) 0.78288(11) 0.68143(10) 0.0244(3) Uani 1 1 d . . . . .
C12 C 0.67171(13) 0.89656(10) 0.73296(9) 0.0221(2) Uani 1 1 d . . . . .
C13 C 0.63598(14) 0.96624(11) 0.80372(10) 0.0247(3) Uani 1 1 d . . . . .
H13 H 0.557491 0.940931 0.822098 0.030 Uiso 1 1 calc R U . . .
C14 C 0.71381(15) 1.07240(11) 0.84781(10) 0.0261(3) Uani 1 1 d . . . . .
H14 H 0.688520 1.119090 0.896311 0.031 Uiso 1 1 calc R U . . .
C15 C 0.82900(14) 1.11101(10) 0.82134(10) 0.0237(3) Uani 1 1 d . . . . .
C16 C 0.86372(14) 1.04052(11) 0.75015(11) 0.0287(3) Uani 1 1 d . . . . .
H16 H 0.941197 1.065715 0.730840 0.034 Uiso 1 1 calc R U . . .
C17 C 0.78713(14) 0.93428(11) 0.70706(11) 0.0279(3) Uani 1 1 d . . . . .
H17 H 0.813661 0.887170 0.659712 0.034 Uiso 1 1 calc R U . . .
C18 C 0.81932(15) 1.31205(11) 0.92559(11) 0.0276(3) Uani 1 1 d . . . . .
C19 C 0.70743(16) 1.31939(12) 0.86331(13) 0.0373(3) Uani 1 1 d . . . . .
H19 H 0.697317 1.295285 0.796581 0.045 Uiso 1 1 calc R U . . .
C20 C 0.61112(19) 1.36134(15) 0.89763(18) 0.0527(5) Uani 1 1 d . . . . .
H20 H 0.534877 1.365242 0.854378 0.063 Uiso 1 1 calc R U . . .
C21 C 0.6254(2) 1.39737(16) 0.9940(2) 0.0644(7) Uani 1 1 d . . . . .
H21 H 0.558493 1.425390 1.017396 0.077 Uiso 1 1 calc R U . . .
C22 C 0.7371(3) 1.39278(16) 1.05682(17) 0.0613(6) Uani 1 1 d . . . . .
H22 H 0.747776 1.419052 1.123682 0.074 Uiso 1 1 calc R U . . .
C23 C 0.8339(2) 1.35020(13) 1.02339(13) 0.0416(4) Uani 1 1 d . . . . .
H23 H 0.910236 1.347075 1.067221 0.050 Uiso 1 1 calc R U . . .
C24 C 1.07207(15) 1.26339(12) 0.97333(10) 0.0288(3) Uani 1 1 d . . . . .
C25 C 1.06973(19) 1.18850(14) 1.01095(13) 0.0439(4) Uani 1 1 d . . . . .
H25 H 0.990735 1.126316 0.984247 0.053 Uiso 1 1 calc R U . . .
C26 C 1.1816(2) 1.20356(17) 1.08711(16) 0.0574(5) Uani 1 1 d . . . . .
H26 H 1.178602 1.152194 1.112723 0.069 Uiso 1 1 calc R U . . .
C27 C 1.2976(2) 1.29373(18) 1.12572(14) 0.0539(5) Uani 1 1 d . . . . .
H27 H 1.375032 1.303641 1.177063 0.065 Uiso 1 1 calc R U . . .
C28 C 1.30053(18) 1.36863(16) 1.08974(13) 0.0459(4) Uani 1 1 d . . . . .
H28 H 1.379364 1.431006 1.117238 0.055 Uiso 1 1 calc R U . . .
C29 C 1.18936(17) 1.35399(13) 1.01360(12) 0.0373(3) Uani 1 1 d . . . . .
H29 H 1.193005 1.405932 0.988662 0.045 Uiso 1 1 calc R U . . .
C30 C 0.33674(14) 0.46639(11) 0.67461(10) 0.0240(3) Uani 1 1 d . . . . .
C31 C 0.30754(13) 0.35808(10) 0.67239(10) 0.0226(2) Uani 1 1 d . . . . .
C32 C 0.25069(15) 0.33545(11) 0.73958(10) 0.0258(3) Uani 1 1 d . . . . .
H32 H 0.238466 0.390025 0.789551 0.031 Uiso 1 1 calc R U . . .
C33 C 0.21201(15) 0.23410(11) 0.73396(10) 0.0258(3) Uani 1 1 d . . . . .
H33 H 0.172642 0.219701 0.779812 0.031 Uiso 1 1 calc R U . . .
C34 C 0.23023(13) 0.15243(10) 0.66137(10) 0.0226(2) Uani 1 1 d . . . . .
C35 C 0.28793(15) 0.17589(11) 0.59501(10) 0.0265(3) Uani 1 1 d . . . . .
H35 H 0.301348 0.121590 0.545484 0.032 Uiso 1 1 calc R U . . .
C36 C 0.32624(15) 0.27767(11) 0.60013(10) 0.0258(3) Uani 1 1 d . . . . .
H36 H 0.365233 0.292219 0.554189 0.031 Uiso 1 1 calc R U . . .
C37 C 0.24141(15) 0.02568(11) 0.76754(10) 0.0253(3) Uani 1 1 d . . . . .
C38 C 0.36027(17) 0.10516(13) 0.83586(12) 0.0345(3) Uani 1 1 d . . . . .
H38 H 0.407806 0.159352 0.820639 0.041 Uiso 1 1 calc R U . . .
C39 C 0.4109(2) 0.10684(16) 0.92605(12) 0.0434(4) Uani 1 1 d . . . . .
H39 H 0.490774 0.163062 0.973037 0.052 Uiso 1 1 calc R U . . .
C40 C 0.3448(2) 0.02652(19) 0.94746(14) 0.0549(5) Uani 1 1 d . . . . .
H40 H 0.380938 0.026233 1.008585 0.066 Uiso 1 1 calc R U . . .
C41 C 0.2272(3) -0.0528(2) 0.88060(18) 0.0710(7) Uani 1 1 d . . . . .
H41 H 0.181792 -0.107967 0.895476 0.085 Uiso 1 1 calc R U . . .
C42 C 0.1743(2) -0.05274(16) 0.79169(15) 0.0523(5) Uani 1 1 d . . . . .
H42 H 0.091058 -0.106962 0.746469 0.063 Uiso 1 1 calc R U . . .
C43 C 0.24198(14) -0.05326(10) 0.57030(10) 0.0234(3) Uani 1 1 d . . . . .
C44 C 0.37904(16) -0.05253(13) 0.60042(10) 0.0316(3) Uani 1 1 d . . . . .
H44 H 0.433140 -0.015529 0.666533 0.038 Uiso 1 1 calc R U . . .
C45 C 0.43715(18) -0.10551(14) 0.53448(11) 0.0373(4) Uani 1 1 d . . . . .
H45 H 0.530603 -0.105047 0.555770 0.045 Uiso 1 1 calc R U . . .
C46 C 0.36017(19) -0.15889(13) 0.43818(11) 0.0355(3) Uani 1 1 d . . . . .
H46 H 0.400812 -0.194374 0.393143 0.043 Uiso 1 1 calc R U . . .
C47 C 0.22386(19) -0.16055(13) 0.40750(11) 0.0371(3) Uani 1 1 d . . . . .
H47 H 0.170713 -0.197027 0.341174 0.045 Uiso 1 1 calc R U . . .
C48 C 0.16425(16) -0.10910(12) 0.47325(11) 0.0324(3) Uani 1 1 d . . . . .
H48 H 0.069629 -0.112007 0.451879 0.039 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
4 -5 5 0.1600
-3 4 -3 0.1280
2 8 -1 0.1910
-3 -10 2 0.2390
5 -2 -7 0.2100
-3 2 5 0.2500
3 3 -4 0.2560
3 7 -2 0.2110
-2 5 4 0.2560
0 -5 -1 0.2200
2 -5 -4 0.2220
-3 -1 4 0.2320
-1 -1 1 0.2320
0 1 -5 0.1080
2 -1 -9 0.1430
-2 2 1 0.2050
5 -5 -6 0.2270
0 7 1 0.2130
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn N2 78.89(5) . . ?
N1 Zn O4 141.03(4) . . ?
N1 Zn C30 122.77(5) . . ?
O1 Zn N1 116.13(4) . . ?
O1 Zn N2 101.74(5) . . ?
O1 Zn O3 127.40(5) . . ?
O1 Zn O4 101.73(4) . . ?
O1 Zn C30 119.39(4) . . ?
N2 Zn O4 84.94(4) . . ?
N2 Zn C30 102.07(4) . . ?
O3 Zn N1 101.77(5) . . ?
O3 Zn N2 121.08(4) . . ?
O3 Zn O4 57.73(4) . . ?
O3 Zn C30 29.41(4) . . ?
O4 Zn C30 28.49(4) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(2) . . ?
C2 C1 H1 118.9 . . ?
C1 N1 Zn 125.24(10) . . ?
C1 N1 C5 119.14(13) . . ?
C5 N1 Zn 115.54(10) . . ?
C11 O1 Zn 110.21(9) . . ?
C18 P1 C15 100.90(6) . . ?
C24 P1 C15 102.35(7) . . ?
C24 P1 C18 103.66(7) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.1(2) . . ?
C3 C2 H2 120.5 . . ?
C6 N2 Zn 114.60(9) . . ?
C10 N2 Zn 126.09(11) . . ?
C10 N2 C6 119.09(13) . . ?
C37 P2 C34 102.55(6) . . ?
C43 P2 C34 102.22(6) . . ?
C43 P2 C37 104.61(6) . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(2) . . ?
C4 C3 H3 120.4 . . ?
C30 O3 Zn 100.88(8) . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(2) . . ?
C5 C4 H4 120.4 . . ?
C30 O4 Zn 78.96(8) . . ?
N1 C5 C4 121.14(14) . . ?
N1 C5 C6 115.02(12) . . ?
C4 C5 C6 123.83(13) . . ?
N2 C6 C5 115.58(12) . . ?
N2 C6 C7 121.26(14) . . ?
C7 C6 C5 123.15(14) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.4(2) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.04(14) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.0(2) . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 122.2(2) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
O1 C11 C12 115.10(12) . . ?
O2 C11 O1 123.72(13) . . ?
O2 C11 C12 121.16(12) . . ?
C13 C12 C11 120.30(12) . . ?
C17 C12 C11 120.43(12) . . ?
C17 C12 C13 119.19(12) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.67(12) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.43(13) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 P1 124.31(11) . . ?
C16 C15 P1 117.20(10) . . ?
C16 C15 C14 118.44(12) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.12(12) . . ?
C17 C16 H16 119.4 . . ?
C12 C17 H17 119.9 . . ?
C16 C17 C12 120.13(13) . . ?
C16 C17 H17 119.9 . . ?
C19 C18 P1 116.45(12) . . ?
C23 C18 P1 124.95(13) . . ?
C23 C18 C19 118.6(2) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.7(2) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(2) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.7(2) . . ?
C23 C22 H22 119.7 . . ?
C18 C23 H23 120.0 . . ?
C22 C23 C18 120.0(1) . . ?
C22 C23 H23 120.0 . . ?
C25 C24 P1 124.64(12) . . ?
C25 C24 C29 118.6(2) . . ?
C29 C24 P1 116.70(12) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.7(2) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(2) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(2) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.5(2) . . ?
C29 C28 H28 119.8 . . ?
C24 C29 H29 119.8 . . ?
C28 C29 C24 120.4(2) . . ?
C28 C29 H29 119.8 . . ?
O3 C30 Zn 49.71(6) . . ?
O3 C30 C31 117.74(12) . . ?
O4 C30 Zn 72.54(8) . . ?
O4 C30 O3 121.73(13) . . ?
O4 C30 C31 120.34(12) . . ?
C31 C30 Zn 162.77(10) . . ?
C32 C31 C30 119.51(12) . . ?
C36 C31 C30 121.12(12) . . ?
C36 C31 C32 119.20(12) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.50(13) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.79(12) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 P2 118.33(10) . . ?
C35 C34 P2 122.86(10) . . ?
C35 C34 C33 118.31(12) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.06(13) . . ?
C36 C35 H35 119.5 . . ?
C31 C36 C35 120.14(13) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 P2 125.80(11) . . ?
C38 C37 C42 118.3(2) . . ?
C42 C37 P2 115.81(13) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.0(2) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.7(2) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(2) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(2) . . ?
C42 C41 H41 119.9 . . ?
C37 C42 H42 119.6 . . ?
C41 C42 C37 120.8(2) . . ?
C41 C42 H42 119.6 . . ?
C44 C43 P2 124.56(11) . . ?
C44 C43 C48 118.75(13) . . ?
C48 C43 P2 116.66(11) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.36(14) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.4(2) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.7(2) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.18(14) . . ?
C48 C47 H47 119.9 . . ?
C43 C48 H48 119.7 . . ?
C47 C48 C43 120.52(14) . . ?
C47 C48 H48 119.7 . . ?
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
Zn N1 2.0667(12) . ?
Zn O1 1.9207(10) . ?
Zn N2 2.0868(12) . ?
Zn O3 1.9809(10) . ?
Zn O4 2.4785(11) . ?
Zn C30 2.5501(13) . ?
C1 H1 0.9500 . ?
C1 N1 1.340(2) . ?
C1 C2 1.379(2) . ?
N1 C5 1.347(2) . ?
O1 C11 1.2873(2) . ?
P1 C15 1.8323(14) . ?
P1 C18 1.825(2) . ?
P1 C24 1.825(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(3) . ?
N2 C6 1.343(2) . ?
N2 C10 1.340(2) . ?
O2 C11 1.231(2) . ?
P2 C34 1.8344(14) . ?
P2 C37 1.8275(14) . ?
P2 C43 1.8230(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(3) . ?
O3 C30 1.275(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(2) . ?
O4 C30 1.240(2) . ?
C5 C6 1.487(2) . ?
C6 C7 1.390(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.503(2) . ?
C12 C13 1.390(2) . ?
C12 C17 1.388(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(2) . ?
C15 C16 1.394(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(2) . ?
C18 C23 1.392(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.372(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(2) . ?
C24 C29 1.395(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.371(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.502(2) . ?
C31 C32 1.396(2) . ?
C31 C36 1.391(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.402(2) . ?
C34 C35 1.393(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(2) . ?
C37 C42 1.390(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.380(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.369(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.380(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.391(2) . ?
C43 C48 1.392(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.386(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.379(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.380(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.387(2) . ?
C48 H48 0.9500 . ?
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
Zn N1 C5 C4 -177.16(11) . . . . ?
Zn N1 C5 C6 1.66(15) . . . . ?
Zn O1 C11 O2 -10.03(17) . . . . ?
Zn O1 C11 C12 168.28(9) . . . . ?
Zn N2 C6 C5 6.97(14) . . . . ?
Zn N2 C6 C7 -174.67(11) . . . . ?
Zn N2 C10 C9 175.69(12) . . . . ?
Zn O3 C30 O4 -9.44(16) . . . . ?
Zn O3 C30 C31 165.67(10) . . . . ?
Zn O4 C30 O3 7.54(13) . . . . ?
Zn O4 C30 C31 -167.45(12) . . . . ?
Zn C30 C31 C32 -135.9(3) . . . . ?
Zn C30 C31 C36 39.3(4) . . . . ?
C1 N1 C5 C4 -0.2(2) . . . . ?
C1 N1 C5 C6 178.61(12) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
N1 C1 C2 C3 -0.3(3) . . . . ?
N1 C5 C6 N2 -5.79(17) . . . . ?
N1 C5 C6 C7 175.89(13) . . . . ?
O1 C11 C12 C13 -3.95(18) . . . . ?
O1 C11 C12 C17 179.37(13) . . . . ?
P1 C15 C16 C17 -178.28(12) . . . . ?
P1 C18 C19 C20 177.44(13) . . . . ?
P1 C18 C23 C22 -177.84(14) . . . . ?
P1 C24 C25 C26 177.51(16) . . . . ?
P1 C24 C29 C28 -177.84(14) . . . . ?
C2 C1 N1 Zn 177.02(12) . . . . ?
C2 C1 N1 C5 0.4(2) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
N2 C6 C7 C8 -1.7(2) . . . . ?
O2 C11 C12 C13 174.40(13) . . . . ?
O2 C11 C12 C17 -2.3(2) . . . . ?
P2 C34 C35 C36 171.53(11) . . . . ?
P2 C37 C38 C39 175.82(13) . . . . ?
P2 C37 C42 C41 -178.2(2) . . . . ?
P2 C43 C44 C45 -177.30(12) . . . . ?
P2 C43 C48 C47 176.44(12) . . . . ?
C3 C4 C5 N1 0.0(2) . . . . ?
C3 C4 C5 C6 -178.73(14) . . . . ?
O3 C30 C31 C32 -175.47(12) . . . . ?
O3 C30 C31 C36 -0.34(19) . . . . ?
C4 C5 C6 N2 172.99(13) . . . . ?
C4 C5 C6 C7 -5.3(2) . . . . ?
O4 C30 C31 C32 -0.3(2) . . . . ?
O4 C30 C31 C36 174.84(14) . . . . ?
C5 C6 C7 C8 176.48(14) . . . . ?
C6 N2 C10 C9 1.4(2) . . . . ?
C6 C7 C8 C9 1.6(2) . . . . ?
C7 C8 C9 C10 0.0(2) . . . . ?
C8 C9 C10 N2 -1.5(2) . . . . ?
C10 N2 C6 C5 -178.11(13) . . . . ?
C10 N2 C6 C7 0.2(2) . . . . ?
C11 C12 C13 C14 -176.33(13) . . . . ?
C11 C12 C17 C16 175.45(13) . . . . ?
C12 C13 C14 C15 0.3(2) . . . . ?
C13 C12 C17 C16 -1.3(2) . . . . ?
C13 C14 C15 P1 177.21(11) . . . . ?
C13 C14 C15 C16 -0.2(2) . . . . ?
C14 C15 C16 C17 -0.7(2) . . . . ?
C15 P1 C18 C19 -78.21(12) . . . . ?
C15 P1 C18 C23 100.70(14) . . . . ?
C15 P1 C24 C25 -12.10(16) . . . . ?
C15 P1 C24 C29 165.33(13) . . . . ?
C15 C16 C17 C12 1.4(2) . . . . ?
C17 C12 C13 C14 0.4(2) . . . . ?
C18 P1 C15 C14 -15.73(14) . . . . ?
C18 P1 C15 C16 161.70(12) . . . . ?
C18 P1 C24 C25 92.53(16) . . . . ?
C18 P1 C24 C29 -90.05(13) . . . . ?
C18 C19 C20 C21 0.6(3) . . . . ?
C19 C18 C23 C22 1.1(2) . . . . ?
C19 C20 C21 C22 0.8(3) . . . . ?
C20 C21 C22 C23 -1.3(3) . . . . ?
C21 C22 C23 C18 0.3(3) . . . . ?
C23 C18 C19 C20 -1.5(2) . . . . ?
C24 P1 C15 C14 91.03(13) . . . . ?
C24 P1 C15 C16 -91.54(12) . . . . ?
C24 P1 C18 C19 176.07(11) . . . . ?
C24 P1 C18 C23 -5.02(15) . . . . ?
C24 C25 C26 C27 -0.6(3) . . . . ?
C25 C24 C29 C28 -0.3(3) . . . . ?
C25 C26 C27 C28 1.2(4) . . . . ?
C26 C27 C28 C29 -1.3(3) . . . . ?
C27 C28 C29 C24 0.8(3) . . . . ?
C29 C24 C25 C26 0.1(3) . . . . ?
C30 C31 C32 C33 174.57(13) . . . . ?
C30 C31 C36 C35 -174.86(13) . . . . ?
C31 C32 C33 C34 0.6(2) . . . . ?
C32 C31 C36 C35 0.3(2) . . . . ?
C32 C33 C34 P2 -172.27(11) . . . . ?
C32 C33 C34 C35 -0.1(2) . . . . ?
C33 C34 C35 C36 -0.2(2) . . . . ?
C34 P2 C37 C38 -16.91(14) . . . . ?
C34 P2 C37 C42 159.22(14) . . . . ?
C34 P2 C43 C44 78.23(13) . . . . ?
C34 P2 C43 C48 -99.90(12) . . . . ?
C34 C35 C36 C31 0.1(2) . . . . ?
C36 C31 C32 C33 -0.7(2) . . . . ?
C37 P2 C34 C33 -57.98(12) . . . . ?
C37 P2 C34 C35 130.27(12) . . . . ?
C37 P2 C43 C44 -28.40(14) . . . . ?
C37 P2 C43 C48 153.47(11) . . . . ?
C37 C38 C39 C40 2.1(3) . . . . ?
C38 C37 C42 C41 -1.7(3) . . . . ?
C38 C39 C40 C41 -2.0(3) . . . . ?
C39 C40 C41 C42 0.0(4) . . . . ?
C40 C41 C42 C37 1.9(4) . . . . ?
C42 C37 C38 C39 -0.2(2) . . . . ?
C43 P2 C34 C33 -166.20(11) . . . . ?
C43 P2 C34 C35 22.06(13) . . . . ?
C43 P2 C37 C38 89.48(14) . . . . ?
C43 P2 C37 C42 -94.39(14) . . . . ?
C43 C44 C45 C46 0.5(3) . . . . ?
C44 C43 C48 C47 -1.8(2) . . . . ?
C44 C45 C46 C47 -0.8(3) . . . . ?
C45 C46 C47 C48 -0.2(3) . . . . ?
C46 C47 C48 C43 1.5(2) . . . . ?
C48 C43 C44 C45 0.8(2) . . . . ?
