#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:07:20 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305371 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/06/7720675.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_7720675
loop_
_publ_author_name
'Herniman, Julie M.'
'P Keeling, George'
'King, Rhys P.'
'Light, Mark E.'
'Kandathil Sintho, Navya'
'Snowsill, Kate'
'Reid, Gillian'
_publ_section_title
;
 Transition metal complexes with phosphine oxide appended aza-macrocycles
 - effects of ring size and denticity.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5266
_journal_page_last               5275
_journal_paper_doi               10.1039/d6dt00255b
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C54 H59 N4 O3 P3 Zn, 2(N O3), 6[C2H3N]'
_chemical_formula_sum            'C66 H77 N12 O9 P3 Zn'
_chemical_formula_weight         1340.739
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-12-14
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-12-15 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.696(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9010(2)
_cell_length_b                   19.0309(3)
_cell_length_c                   24.1395(4)
_cell_measurement_reflns_used    23367
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.4870
_cell_measurement_theta_min      2.5340
_cell_volume                     5926.24(16)
_computing_cell_refinement       'CrysAlisPro 1.171.44.118a (Rigaku OD, 2025)'
_computing_data_collection
'CrysAlisPro system (CCD 44.94a 64-bit (release 17-02-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.118a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9835
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  31.00   0.50    8.24    --   11.06 -69.00 -42.00  140
  2  ω    -39.00   7.00   0.50    8.24    --  -12.47 -69.00 -42.00   92
  3  ω    -32.00  33.00   0.50    8.24    --  -12.47  69.00  89.00  130
  4  ω    -70.00 -22.00   0.50    8.24    --   11.06 -19.00  90.00   96
  5  ω    -35.00  18.00   0.50    8.24    --  -12.47  77.00 120.00  106
  6  ω     16.00  68.00   0.50    8.24    --  -12.47  19.00  30.00  104
  7  ω     16.00  68.00   0.50    8.24    --  -12.47  19.00-120.00  104
  8  ω    -35.00  14.00   0.50    8.24    --  -12.47  77.00-180.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, SynergyCustom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.9991
_diffrn_reflns_Laue_measured_fraction_max 0.9835
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            74586
_diffrn_reflns_point_group_measured_fraction_full 0.9991
_diffrn_reflns_point_group_measured_fraction_max 0.9835
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.118a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       block
_exptl_crystal_F_000             2820.284
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of MeCN and Et2O  by slow evaporation'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.3139
_refine_diff_density_min         -0.8289
_refine_diff_density_rms         0.1310
_refine_ls_d_res_high            0.7448
_refine_ls_d_res_low             9.8017
_refine_ls_goodness_of_fit_ref   1.0438
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    106
_refine_ls_number_parameters     658
_refine_ls_number_reflns         14769
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.0415
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0742P)²+12.9725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1714
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                11485
_reflns_number_total             14769
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d6dt00255b2.cif
_cod_data_source_block           2025rk_ZnbnDOTPphNO3_autored
_cod_depositor_comments
'Adding full bibliography for 7720665--7720675.cif.'
_cod_original_formula_sum        'C66 H77 N12 O9 P3 Zn1'
_cod_database_code               7720675
_chemical_oxdiff_formula         'Zn N O P C H '
_chemical_oxdiff_usercomment     'CSD: NOLQEK'
_cell_oxdiff_angle_alpha         90.0157(12)
_cell_oxdiff_angle_beta          90.7037(12)
_cell_oxdiff_angle_gamma         89.9788(11)
_cell_oxdiff_length_a            12.90174(18)
_cell_oxdiff_length_b            19.0302(3)
_cell_oxdiff_length_c            24.1390(4)
_cell_oxdiff_measurement_reflns_used 23367
_cell_oxdiff_volume              5926.22(15)
_diffrn_oxdiff_measurement_exp_name 2025rk_ZnbnDOTPphNO3.par
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
O4 \\sim O5 \\sim O6 \\sim N5: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(O6) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(O4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b), C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b), C6(H6a,H6b),
 C7(H7a,H7b), C8(H8a,H8b), C9(H9a,H9b), C22(H22a,H22b), C35(H35a,H35b),
 C42(H42a,H42b)
5.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C37(H37), C38(H38),
 C39(H39), C40(H40), C41(H41), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
  C50(H50), C51(H51), C52(H52), C53(H53), C54(H54)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_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 1.535
_oxdiff_exptl_absorpt_empirical_full_min 0.747
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2
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_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.34848(3) 0.306825(17) 0.219488(14) 0.01842(10) Uani 1.000000 . U
P1 P 0.55243(6) 0.14007(4) 0.32079(3) 0.02070(16) Uani 1.000000 . U
P2 P 0.15105(7) 0.21017(4) 0.21973(4) 0.02632(19) Uani 1.000000 . U
P3 P 0.38120(7) 0.41900(4) 0.31297(3) 0.02398(18) Uani 1.000000 . U
O1 O 0.57426(19) 0.08139(11) 0.28199(9) 0.0278(5) Uani 1.000000 . U
O2 O 0.22770(19) 0.25380(13) 0.25292(10) 0.0333(6) Uani 1.000000 . U
O3 O 0.30066(18) 0.38120(13) 0.27828(10) 0.0318(5) Uani 1.000000 . U
N1 N 0.4643(2) 0.22437(13) 0.23348(10) 0.0204(5) Uani 1.000000 . U
N2 N 0.3027(2) 0.22127(14) 0.14637(11) 0.0236(5) Uani 1.000000 . U
N3 N 0.3281(2) 0.37261(13) 0.14839(10) 0.0203(5) Uani 1.000000 . U
N4 N 0.5007(2) 0.37358(13) 0.22981(10) 0.0203(5) Uani 1.000000 . U
C1 C 0.4416(3) 0.16144(15) 0.19861(13) 0.0239(6) Uani 1.000000 . U
H1a H 0.5056(3) 0.13327(15) 0.19471(13) 0.0287(8) Uiso 1.000000 R .
H1b H 0.3894(3) 0.13186(15) 0.21724(13) 0.0287(8) Uiso 1.000000 R .
C2 C 0.4012(2) 0.18186(16) 0.14154(13) 0.0232(6) Uani 1.000000 . U
H2a H 0.3896(2) 0.13905(16) 0.11900(13) 0.0278(7) Uiso 1.000000 R .
H2b H 0.4532(2) 0.21133(16) 0.12265(13) 0.0278(7) Uiso 1.000000 R .
C3 C 0.2786(3) 0.26359(16) 0.09703(13) 0.0247(6) Uani 1.000000 . U
H3a H 0.2936(3) 0.23595(16) 0.06332(13) 0.0296(8) Uiso 1.000000 R .
H3b H 0.2039(3) 0.27551(16) 0.09645(13) 0.0296(8) Uiso 1.000000 R .
C4 C 0.3419(2) 0.33028(16) 0.09687(12) 0.0213(6) Uani 1.000000 . U
H4a H 0.3213(2) 0.35906(16) 0.06439(12) 0.0255(7) Uiso 1.000000 R .
H4b H 0.4161(2) 0.31814(16) 0.09307(12) 0.0255(7) Uiso 1.000000 R .
C5 C 0.4094(2) 0.42854(15) 0.15110(12) 0.0210(6) Uani 1.000000 . U
H5a H 0.3858(2) 0.46678(15) 0.17572(12) 0.0252(7) Uiso 1.000000 R .
H5b H 0.4189(2) 0.44860(15) 0.11365(12) 0.0252(7) Uiso 1.000000 R .
C6 C 0.5119(2) 0.40076(15) 0.17235(12) 0.0201(6) Uani 1.000000 . U
H6a H 0.5362(2) 0.36255(15) 0.14786(12) 0.0242(7) Uiso 1.000000 R .
H6b H 0.5643(2) 0.43879(15) 0.17200(12) 0.0242(7) Uiso 1.000000 R .
C7 C 0.5856(2) 0.32496(16) 0.24494(13) 0.0238(6) Uani 1.000000 . U
H7a H 0.5895(2) 0.31999(16) 0.28574(13) 0.0286(8) Uiso 1.000000 R .
H7b H 0.6524(2) 0.34437(16) 0.23217(13) 0.0286(8) Uiso 1.000000 R .
C8 C 0.5674(2) 0.25321(16) 0.21863(13) 0.0233(6) Uani 1.000000 . U
H8a H 0.6223(2) 0.22037(16) 0.23128(13) 0.0279(7) Uiso 1.000000 R .
H8b H 0.5717(2) 0.25744(16) 0.17785(13) 0.0279(7) Uiso 1.000000 R .
C9 C 0.4585(2) 0.20490(15) 0.29316(12) 0.0202(6) Uani 1.000000 . U
H9a H 0.3880(2) 0.18654(15) 0.29994(12) 0.0242(7) Uiso 1.000000 R .
H9b H 0.4662(2) 0.24852(15) 0.31517(12) 0.0242(7) Uiso 1.000000 R .
C10 C 0.6683(2) 0.18799(17) 0.33855(14) 0.0252(6) Uani 1.000000 . U
C11 C 0.6685(3) 0.24520(17) 0.37487(14) 0.0288(7) Uani 1.000000 . U
H11 H 0.6072(3) 0.25733(17) 0.39403(14) 0.0346(8) Uiso 1.000000 R .
C12 C 0.7582(3) 0.2843(2) 0.38296(18) 0.0417(9) Uani 1.000000 . U
H12 H 0.7584(3) 0.3229(2) 0.40787(18) 0.0500(11) Uiso 1.000000 R .
C13 C 0.8464(3) 0.2670(3) 0.3549(2) 0.0528(12) Uani 1.000000 . U
H13 H 0.9072(3) 0.2946(3) 0.3599(2) 0.0634(15) Uiso 1.000000 R .
C14 C 0.8478(3) 0.2101(3) 0.3196(2) 0.0514(12) Uani 1.000000 . U
H14 H 0.9100(3) 0.1981(3) 0.3012(2) 0.0617(14) Uiso 1.000000 R .
C15 C 0.7592(3) 0.1703(2) 0.31088(17) 0.0353(8) Uani 1.000000 . U
H15 H 0.7603(3) 0.1313(2) 0.28631(17) 0.0423(10) Uiso 1.000000 R .
C16 C 0.4892(2) 0.11132(15) 0.38311(13) 0.0205(6) Uani 1.000000 . U
C17 C 0.5311(2) 0.11889(16) 0.43608(13) 0.0222(6) Uani 1.000000 . U
H17 H 0.5941(2) 0.14399(16) 0.44134(13) 0.0267(7) Uiso 1.000000 R .
C18 C 0.4812(3) 0.08989(16) 0.48145(13) 0.0247(6) Uani 1.000000 . U
H18 H 0.5098(3) 0.09543(16) 0.51763(13) 0.0297(8) Uiso 1.000000 R .
C19 C 0.3893(3) 0.05279(17) 0.47370(14) 0.0255(7) Uani 1.000000 . U
H19 H 0.3553(3) 0.03283(17) 0.50464(14) 0.0307(8) Uiso 1.000000 R .
C20 C 0.3471(3) 0.04482(17) 0.42099(14) 0.0267(7) Uani 1.000000 . U
H20 H 0.2848(3) 0.01893(17) 0.41579(14) 0.0321(8) Uiso 1.000000 R .
C21 C 0.3960(2) 0.07467(15) 0.37576(13) 0.0225(6) Uani 1.000000 . U
H21 H 0.3661(2) 0.07021(15) 0.33977(13) 0.0270(7) Uiso 1.000000 R .
C22 C 0.2165(3) 0.17292(17) 0.16047(14) 0.0268(7) Uani 1.000000 . U
H22a H 0.2439(3) 0.12570(17) 0.16965(14) 0.0321(8) Uiso 1.000000 R .
H22b H 0.1677(3) 0.16847(17) 0.12870(14) 0.0321(8) Uiso 1.000000 R .
C23 C 0.1044(3) 0.13871(18) 0.26103(15) 0.0303(7) Uani 1.000000 . U
C24 C 0.1236(3) 0.1411(2) 0.31797(17) 0.0455(10) Uani 1.000000 . U
H24 H 0.1608(3) 0.1791(2) 0.33430(17) 0.0546(12) Uiso 1.000000 R .
C25 C 0.0864(4) 0.0860(3) 0.3501(2) 0.0618(15) Uani 1.000000 . U
H25 H 0.1004(4) 0.0860(3) 0.3888(2) 0.0742(18) Uiso 1.000000 R .
C26 C 0.0315(4) 0.0329(3) 0.3279(3) 0.0729(19) Uani 1.000000 . U
H26 H 0.0052(4) -0.0031(3) 0.3512(3) 0.087(2) Uiso 1.000000 R .
C27 C 0.0129(3) 0.0303(3) 0.2714(3) 0.0636(15) Uani 1.000000 . U
H27 H -0.0251(3) -0.0078(3) 0.2559(3) 0.0763(18) Uiso 1.000000 R .
C28 C 0.0496(3) 0.0834(2) 0.2372(2) 0.0460(10) Uani 1.000000 . U
H28 H 0.0374(3) 0.0819(2) 0.1984(2) 0.0552(12) Uiso 1.000000 R .
C29 C 0.0421(3) 0.26192(18) 0.19643(17) 0.0347(8) Uani 1.000000 . U
C30 C -0.0064(3) 0.2522(2) 0.1448(2) 0.0422(9) Uani 1.000000 . U
H30 H 0.0185(3) 0.2173(2) 0.1202(2) 0.0507(11) Uiso 1.000000 R .
C31 C -0.0910(3) 0.2937(2) 0.1293(2) 0.0535(12) Uani 1.000000 . U
H31 H -0.1228(3) 0.2881(2) 0.0939(2) 0.0643(15) Uiso 1.000000 R .
C32 C -0.1278(4) 0.3427(3) 0.1660(3) 0.0624(15) Uani 1.000000 . U
H32 H -0.1855(4) 0.3710(3) 0.1557(3) 0.0749(18) Uiso 1.000000 R .
C33 C -0.0828(4) 0.3516(2) 0.2171(3) 0.0630(15) Uani 1.000000 . U
H33 H -0.1110(4) 0.3846(2) 0.2422(3) 0.0756(18) Uiso 1.000000 R .
C34 C 0.0044(4) 0.3122(2) 0.2326(2) 0.0500(11) Uani 1.000000 . U
H34 H 0.0375(4) 0.3199(2) 0.2675(2) 0.0600(14) Uiso 1.000000 R .
C35 C 0.2220(2) 0.40507(16) 0.15078(13) 0.0222(6) Uani 1.000000 . U
H35a H 0.2168(2) 0.43214(16) 0.18565(13) 0.0267(7) Uiso 1.000000 R .
H35b H 0.1700(2) 0.36688(16) 0.15213(13) 0.0267(7) Uiso 1.000000 R .
C36 C 0.1947(2) 0.45306(16) 0.10297(13) 0.0207(6) Uani 1.000000 . U
C37 C 0.1421(2) 0.42736(18) 0.05614(14) 0.0269(7) Uani 1.000000 . U
H37 H 0.1217(2) 0.37943(18) 0.05474(14) 0.0323(8) Uiso 1.000000 R .
C38 C 0.1197(3) 0.4711(2) 0.01192(14) 0.0315(8) Uani 1.000000 . U
H38 H 0.0842(3) 0.4530(2) -0.01971(14) 0.0378(9) Uiso 1.000000 R .
C39 C 0.1486(3) 0.5411(2) 0.01340(15) 0.0339(8) Uani 1.000000 . U
H39 H 0.1344(3) 0.5707(2) -0.01747(15) 0.0407(10) Uiso 1.000000 R .
C40 C 0.1983(3) 0.56794(19) 0.06008(16) 0.0335(8) Uani 1.000000 . U
H40 H 0.2168(3) 0.61623(19) 0.06174(16) 0.0402(9) Uiso 1.000000 R .
C41 C 0.2209(2) 0.52385(17) 0.10426(14) 0.0265(7) Uani 1.000000 . U
H41 H 0.2549(2) 0.54244(17) 0.13614(14) 0.0318(8) Uiso 1.000000 R .
C42 C 0.4939(2) 0.43268(16) 0.26995(13) 0.0227(6) Uani 1.000000 . U
H42a H 0.4874(2) 0.47782(16) 0.24982(13) 0.0272(7) Uiso 1.000000 R .
H42b H 0.5574(2) 0.43442(16) 0.29333(13) 0.0272(7) Uiso 1.000000 R .
C43 C 0.3360(3) 0.50291(17) 0.33616(13) 0.0257(7) Uani 1.000000 . U
C44 C 0.2465(3) 0.5305(2) 0.31280(19) 0.0472(10) Uani 1.000000 . U
H44 H 0.2095(3) 0.5046(2) 0.28539(19) 0.0566(12) Uiso 1.000000 R .
C45 C 0.2106(4) 0.5957(3) 0.3291(2) 0.0586(13) Uani 1.000000 . U
H45 H 0.1498(4) 0.6148(3) 0.3124(2) 0.0704(16) Uiso 1.000000 R .
C46 C 0.2641(3) 0.6332(2) 0.37000(18) 0.0420(9) Uani 1.000000 . U
H46 H 0.2381(3) 0.6771(2) 0.38240(18) 0.0504(11) Uiso 1.000000 R .
C47 C 0.3529(3) 0.60703(18) 0.39202(15) 0.0346(8) Uani 1.000000 . U
H47 H 0.3901(3) 0.63335(18) 0.41915(15) 0.0415(10) Uiso 1.000000 R .
C48 C 0.3899(3) 0.54274(17) 0.37554(15) 0.0307(7) Uani 1.000000 . U
H48 H 0.4528(3) 0.52526(17) 0.39108(15) 0.0369(9) Uiso 1.000000 R .
C49 C 0.4138(3) 0.37047(18) 0.37428(14) 0.0345(8) Uani 1.000000 . U
C50 C 0.5015(4) 0.3857(2) 0.40644(15) 0.0442(10) Uani 1.000000 . U
H50 H 0.5494(4) 0.4205(2) 0.39469(15) 0.0530(12) Uiso 1.000000 R .
C51 C 0.5185(5) 0.3494(3) 0.45612(18) 0.0657(17) Uani 1.000000 . U
H51 H 0.5766(5) 0.3604(3) 0.47908(18) 0.079(2) Uiso 1.000000 R .
C52 C 0.4497(6) 0.2972(3) 0.4715(2) 0.079(2) Uani 1.000000 . U
H52 H 0.4621(6) 0.2717(3) 0.5047(2) 0.095(3) Uiso 1.000000 R .
C53 C 0.3640(6) 0.2816(3) 0.4396(2) 0.0694(18) Uani 1.000000 . U
H53 H 0.3177(6) 0.2458(3) 0.4510(2) 0.083(2) Uiso 1.000000 R .
C54 C 0.3449(4) 0.3180(2) 0.39089(19) 0.0496(12) Uani 1.000000 . U
H54 H 0.2854(4) 0.3074(2) 0.36889(19) 0.0595(14) Uiso 1.000000 R .
O4 O 0.7522(4) 0.4606(4) 0.2875(3) 0.134(2) Uani 1.000000 . U
O5 O 0.6725(2) 0.50953(16) 0.35183(15) 0.0559(8) Uani 1.000000 . U
O6 O 0.8282(4) 0.4746(3) 0.3670(3) 0.125(2) Uani 1.000000 . U
N5 N 0.7493(3) 0.4809(2) 0.3334(2) 0.0733(14) Uani 1.000000 . U
O7 O 0.2843(3) 0.7648(2) 0.47930(14) 0.0666(10) Uani 1.000000 . U
O8 O 0.3118(3) 0.86020(18) 0.43401(16) 0.0649(10) Uani 1.000000 . U
O9 O 0.4132(2) 0.77290(14) 0.42386(12) 0.0407(6) Uani 1.000000 . U
N6 N 0.3348(2) 0.79840(16) 0.44578(12) 0.0318(7) Uani 1.000000 . U
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.10265 0.09519 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Zn 0.29151 1.43825 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
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
O3 Zn1 O2 80.41(9) . . ?
N1 Zn1 O2 96.19(10) . . ?
N1 Zn1 O3 125.70(10) . . ?
N2 Zn1 O2 77.21(9) . . ?
N2 Zn1 O3 149.04(9) . . ?
N2 Zn1 N1 78.13(9) . . ?
N3 Zn1 O2 121.50(10) . . ?
N3 Zn1 O3 96.52(10) . . ?
N3 Zn1 N1 128.33(9) . . ?
N3 Zn1 N2 77.66(9) . . ?
N4 Zn1 O2 150.51(9) . . ?
N4 Zn1 O3 79.40(9) . . ?
N4 Zn1 N1 78.66(9) . . ?
N4 Zn1 N2 128.68(9) . . ?
N4 Zn1 N3 82.11(9) . . ?
C9 P1 O1 113.74(14) . . ?
C10 P1 O1 111.58(15) . . ?
C10 P1 C9 106.67(14) . . ?
C16 P1 O1 112.86(13) . . ?
C16 P1 C9 101.67(13) . . ?
C16 P1 C10 109.72(15) . . ?
C22 P2 O2 108.94(15) . . ?
C23 P2 O2 110.05(16) . . ?
C23 P2 C22 107.72(16) . . ?
C29 P2 O2 111.58(17) . . ?
C29 P2 C22 109.66(18) . . ?
C29 P2 C23 108.80(15) . . ?
C42 P3 O3 107.56(14) . . ?
C43 P3 O3 111.94(15) . . ?
C43 P3 C42 108.47(15) . . ?
C49 P3 O3 111.47(17) . . ?
C49 P3 C42 111.42(17) . . ?
C49 P3 C43 105.99(15) . . ?
P2 O2 Zn1 124.16(14) . . ?
P3 O3 Zn1 119.33(14) . . ?
C1 N1 Zn1 111.07(19) . . ?
C8 N1 Zn1 107.99(17) . . ?
C8 N1 C1 109.3(2) . . ?
C9 N1 Zn1 106.57(17) . . ?
C9 N1 C1 109.5(2) . . ?
C9 N1 C8 112.3(2) . . ?
C2 N2 Zn1 101.10(18) . . ?
C3 N2 Zn1 105.35(18) . . ?
C3 N2 C2 112.8(2) . . ?
C22 N2 Zn1 114.69(19) . . ?
C22 N2 C2 110.5(2) . . ?
C22 N2 C3 111.9(3) . . ?
C4 N3 Zn1 109.75(18) . . ?
C5 N3 Zn1 107.62(17) . . ?
C5 N3 C4 109.3(2) . . ?
C35 N3 Zn1 108.21(18) . . ?
C35 N3 C4 111.8(2) . . ?
C35 N3 C5 110.2(2) . . ?
C6 N4 Zn1 100.36(17) . . ?
C7 N4 Zn1 107.70(17) . . ?
C7 N4 C6 111.6(2) . . ?
C42 N4 Zn1 114.97(18) . . ?
C42 N4 C6 110.6(2) . . ?
C42 N4 C7 111.2(2) . . ?
H1a C1 N1 109.28(16) . . ?
H1b C1 N1 109.28(15) . . ?
H1b C1 H1a 107.9 . . ?
C2 C1 N1 111.7(2) . . ?
C2 C1 H1a 109.28(17) . . ?
C2 C1 H1b 109.28(17) . . ?
C1 C2 N2 110.1(3) . . ?
H2a C2 N2 109.64(16) . . ?
H2a C2 C1 109.64(16) . . ?
H2b C2 N2 109.64(15) . . ?
H2b C2 C1 109.64(17) . . ?
H2b C2 H2a 108.2 . . ?
H3a C3 N2 109.49(16) . . ?
H3b C3 N2 109.49(17) . . ?
H3b C3 H3a 108.1 . . ?
C4 C3 N2 110.8(3) . . ?
C4 C3 H3a 109.49(16) . . ?
C4 C3 H3b 109.49(17) . . ?
C3 C4 N3 112.4(2) . . ?
H4a C4 N3 109.11(15) . . ?
H4a C4 C3 109.11(17) . . ?
H4b C4 N3 109.11(16) . . ?
H4b C4 C3 109.11(17) . . ?
H4b C4 H4a 107.8 . . ?
H5a C5 N3 109.18(15) . . ?
H5b C5 N3 109.18(15) . . ?
H5b C5 H5a 107.9 . . ?
C6 C5 N3 112.1(2) . . ?
C6 C5 H5a 109.18(16) . . ?
C6 C5 H5b 109.18(16) . . ?
C5 C6 N4 110.1(2) . . ?
H6a C6 N4 109.64(15) . . ?
H6a C6 C5 109.64(16) . . ?
H6b C6 N4 109.64(15) . . ?
H6b C6 C5 109.64(15) . . ?
H6b C6 H6a 108.2 . . ?
H7a C7 N4 109.57(16) . . ?
H7b C7 N4 109.57(15) . . ?
H7b C7 H7a 108.1 . . ?
C8 C7 N4 110.4(3) . . ?
C8 C7 H7a 109.57(16) . . ?
C8 C7 H7b 109.57(16) . . ?
C7 C8 N1 111.4(2) . . ?
H8a C8 N1 109.36(15) . . ?
H8a C8 C7 109.36(17) . . ?
H8b C8 N1 109.36(16) . . ?
H8b C8 C7 109.36(16) . . ?
H8b C8 H8a 108.0 . . ?
N1 C9 P1 118.3(2) . . ?
H9a C9 P1 107.73(9) . . ?
H9a C9 N1 107.73(15) . . ?
H9b C9 P1 107.73(10) . . ?
H9b C9 N1 107.73(15) . . ?
H9b C9 H9a 107.1 . . ?
C11 C10 P1 122.7(2) . . ?
C15 C10 P1 117.6(3) . . ?
C15 C10 C11 119.5(3) . . ?
H11 C11 C10 119.95(19) . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 120.0(3) . . ?
H12 C12 C11 120.1(3) . . ?
C13 C12 C11 119.9(4) . . ?
C13 C12 H12 120.1(3) . . ?
H13 C13 C12 119.7(3) . . ?
C14 C13 C12 120.7(4) . . ?
C14 C13 H13 119.7(2) . . ?
H14 C14 C13 119.7(2) . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 H14 119.7(3) . . ?
C14 C15 C10 119.4(4) . . ?
H15 C15 C10 120.3(2) . . ?
H15 C15 C14 120.3(3) . . ?
C17 C16 P1 124.2(2) . . ?
C21 C16 P1 116.2(2) . . ?
C21 C16 C17 119.5(3) . . ?
H17 C17 C16 119.84(18) . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.84(19) . . ?
H18 C18 C17 120.08(19) . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 H18 120.08(19) . . ?
H19 C19 C18 119.89(19) . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.89(19) . . ?
H20 C20 C19 119.99(19) . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 119.99(19) . . ?
C20 C21 C16 120.1(3) . . ?
H21 C21 C16 119.95(18) . . ?
H21 C21 C20 119.95(19) . . ?
N2 C22 P2 107.2(2) . . ?
H22a C22 P2 110.28(11) . . ?
H22a C22 N2 110.28(17) . . ?
H22b C22 P2 110.28(12) . . ?
H22b C22 N2 110.28(17) . . ?
H22b C22 H22a 108.5 . . ?
C24 C23 P2 117.8(3) . . ?
C28 C23 P2 121.1(3) . . ?
C28 C23 C24 121.1(4) . . ?
H24 C24 C23 121.1(2) . . ?
C25 C24 C23 117.7(5) . . ?
C25 C24 H24 121.1(3) . . ?
H25 C25 C24 119.0(3) . . ?
C26 C25 C24 122.0(5) . . ?
C26 C25 H25 119.0(3) . . ?
H26 C26 C25 119.9(3) . . ?
C27 C26 C25 120.3(4) . . ?
C27 C26 H26 119.9(3) . . ?
H27 C27 C26 119.9(3) . . ?
C28 C27 C26 120.2(5) . . ?
C28 C27 H27 119.9(3) . . ?
C27 C28 C23 118.7(5) . . ?
H28 C28 C23 120.6(2) . . ?
H28 C28 C27 120.6(3) . . ?
C30 C29 P2 123.0(3) . . ?
C34 C29 P2 117.3(3) . . ?
C34 C29 C30 119.7(4) . . ?
H30 C30 C29 119.9(2) . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30 119.9(3) . . ?
H31 C31 C30 120.5(3) . . ?
C32 C31 C30 119.1(5) . . ?
C32 C31 H31 120.5(3) . . ?
H32 C32 C31 119.4(3) . . ?
C33 C32 C31 121.3(5) . . ?
C33 C32 H32 119.4(3) . . ?
H33 C33 C32 119.8(3) . . ?
C34 C33 C32 120.4(5) . . ?
C34 C33 H33 119.8(3) . . ?
C33 C34 C29 119.2(5) . . ?
H34 C34 C29 120.4(3) . . ?
H34 C34 C33 120.4(3) . . ?
H35a C35 N3 108.52(15) . . ?
H35b C35 N3 108.52(15) . . ?
H35b C35 H35a 107.5 . . ?
C36 C35 N3 115.0(2) . . ?
C36 C35 H35a 108.52(16) . . ?
C36 C35 H35b 108.52(16) . . ?
C37 C36 C35 120.8(3) . . ?
C41 C36 C35 121.0(3) . . ?
C41 C36 C37 118.2(3) . . ?
H37 C37 C36 119.73(19) . . ?
C38 C37 C36 120.5(3) . . ?
C38 C37 H37 119.7(2) . . ?
H38 C38 C37 119.8(2) . . ?
C39 C38 C37 120.4(3) . . ?
C39 C38 H38 119.8(2) . . ?
H39 C39 C38 120.1(2) . . ?
C40 C39 C38 119.8(3) . . ?
C40 C39 H39 120.1(2) . . ?
H40 C40 C39 120.2(2) . . ?
C41 C40 C39 119.6(3) . . ?
C41 C40 H40 120.2(2) . . ?
C40 C41 C36 121.4(3) . . ?
H41 C41 C36 119.28(19) . . ?
H41 C41 C40 119.3(2) . . ?
N4 C42 P3 108.5(2) . . ?
H42a C42 P3 109.99(10) . . ?
H42a C42 N4 109.99(15) . . ?
H42b C42 P3 109.99(10) . . ?
H42b C42 N4 109.99(16) . . ?
H42b C42 H42a 108.4 . . ?
C44 C43 P3 119.0(3) . . ?
C48 C43 P3 122.4(3) . . ?
C48 C43 C44 118.6(3) . . ?
H44 C44 C43 119.8(2) . . ?
C45 C44 C43 120.4(4) . . ?
C45 C44 H44 119.8(3) . . ?
H45 C45 C44 120.1(3) . . ?
C46 C45 C44 119.8(4) . . ?
C46 C45 H45 120.1(2) . . ?
H46 C46 C45 120.1(2) . . ?
C47 C46 C45 119.9(4) . . ?
C47 C46 H46 120.1(2) . . ?
H47 C47 C46 119.7(2) . . ?
C48 C47 C46 120.7(3) . . ?
C48 C47 H47 119.7(2) . . ?
C47 C48 C43 120.6(3) . . ?
H48 C48 C43 119.7(2) . . ?
H48 C48 C47 119.7(2) . . ?
C50 C49 P3 122.2(3) . . ?
C54 C49 P3 117.5(3) . . ?
C54 C49 C50 120.2(4) . . ?
H50 C50 C49 120.3(2) . . ?
C51 C50 C49 119.5(5) . . ?
C51 C50 H50 120.3(4) . . ?
H51 C51 C50 120.4(4) . . ?
C52 C51 C50 119.3(6) . . ?
C52 C51 H51 120.4(3) . . ?
H52 C52 C51 119.3(3) . . ?
C53 C52 C51 121.3(4) . . ?
C53 C52 H52 119.3(3) . . ?
H53 C53 C52 119.9(3) . . ?
C54 C53 C52 120.2(5) . . ?
C54 C53 H53 119.9(4) . . ?
C53 C54 C49 119.5(5) . . ?
H54 C54 C49 120.2(3) . . ?
H54 C54 C53 120.2(4) . . ?
O5 N5 O4 121.8(6) . . ?
O6 N5 O4 121.7(6) . . ?
O6 N5 O5 116.5(5) . . ?
O8 N6 O7 121.2(4) . . ?
O9 N6 O7 121.2(4) . . ?
O9 N6 O8 117.6(3) . . ?
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 O2 2.032(2) . ?
Zn1 O3 2.102(2) . ?
Zn1 N1 2.190(3) . ?
Zn1 N2 2.468(3) . ?
Zn1 N3 2.138(2) . ?
Zn1 N4 2.349(3) . ?
P1 O1 1.487(2) . ?
P1 C9 1.848(3) . ?
P1 C10 1.798(3) . ?
P1 C16 1.805(3) . ?
P2 O2 1.513(3) . ?
P2 C22 1.814(3) . ?
P2 C23 1.794(3) . ?
P2 C29 1.801(4) . ?
P3 O3 1.509(2) . ?
P3 C42 1.816(3) . ?
P3 C43 1.792(3) . ?
P3 C49 1.790(4) . ?
N1 C1 1.491(4) . ?
N1 C8 1.487(4) . ?
N1 C9 1.490(4) . ?
N2 C2 1.481(4) . ?
N2 C3 1.468(4) . ?
N2 C22 1.487(4) . ?
N3 C4 1.494(4) . ?
N3 C5 1.495(4) . ?
N3 C35 1.504(4) . ?
N4 C6 1.489(4) . ?
N4 C7 1.476(4) . ?
N4 C42 1.488(4) . ?
C1 H1a 0.9900 . ?
C1 H1b 0.9900 . ?
C1 C2 1.517(4) . ?
C2 H2a 0.9900 . ?
C2 H2b 0.9900 . ?
C3 H3a 0.9900 . ?
C3 H3b 0.9900 . ?
C3 C4 1.509(4) . ?
C4 H4a 0.9900 . ?
C4 H4b 0.9900 . ?
C5 H5a 0.9900 . ?
C5 H5b 0.9900 . ?
C5 C6 1.508(4) . ?
C6 H6a 0.9900 . ?
C6 H6b 0.9900 . ?
C7 H7a 0.9900 . ?
C7 H7b 0.9900 . ?
C7 C8 1.523(4) . ?
C8 H8a 0.9900 . ?
C8 H8b 0.9900 . ?
C9 H9a 0.9900 . ?
C9 H9b 0.9900 . ?
C10 C11 1.398(5) . ?
C10 C15 1.398(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.372(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(4) . ?
C16 C21 1.400(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(4) . ?
C21 H21 0.9500 . ?
C22 H22a 0.9900 . ?
C22 H22b 0.9900 . ?
C23 C24 1.394(6) . ?
C23 C28 1.389(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.341(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.399(6) . ?
C29 C34 1.387(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.395(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.375(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.367(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.399(7) . ?
C34 H34 0.9500 . ?
C35 H35a 0.9900 . ?
C35 H35b 0.9900 . ?
C35 C36 1.510(4) . ?
C36 C37 1.400(4) . ?
C36 C41 1.389(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(5) . ?
C41 H41 0.9500 . ?
C42 H42a 0.9900 . ?
C42 H42b 0.9900 . ?
C43 C44 1.382(5) . ?
C43 C48 1.395(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.382(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.395(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.353(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.374(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.395(6) . ?
C49 C54 1.399(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.399(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.386(9) . ?
C52 H52 0.9500 . ?
C52 C53 1.371(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.384(7) . ?
C54 H54 0.9500 . ?
O4 N5 1.173(7) . ?
O5 N5 1.220(5) . ?
O6 N5 1.299(7) . ?
O7 N6 1.225(4) . ?
O8 N6 1.245(4) . ?
O9 N6 1.246(4) . ?
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
Zn1 O2 P2 C22 31.4(2) . . . . ?
Zn1 O2 P2 C23 149.32(18) . . . . ?
Zn1 O2 P2 C29 -89.8(2) . . . . ?
Zn1 O3 P3 C42 35.0(2) . . . . ?
Zn1 O3 P3 C43 154.05(15) . . . . ?
Zn1 O3 P3 C49 -87.43(19) . . . . ?
Zn1 N1 C1 C2 38.07(19) . . . . ?
Zn1 N1 C8 C7 48.29(19) . . . . ?
Zn1 N1 C9 P1 -176.07(10) . . . . ?
Zn1 N2 C2 C1 47.47(18) . . . . ?
Zn1 N2 C3 C4 31.17(19) . . . . ?
Zn1 N2 C22 P2 15.65(15) . . . . ?
Zn1 N3 C4 C3 49.7(2) . . . . ?
Zn1 N3 C5 C6 38.50(19) . . . . ?
Zn1 N3 C35 C36 -179.60(18) . . . . ?
Zn1 N4 C6 C5 46.46(17) . . . . ?
Zn1 N4 C7 C8 31.73(18) . . . . ?
Zn1 N4 C42 P3 16.27(15) . . . . ?
P1 C9 N1 C1 63.7(2) . . . . ?
P1 C9 N1 C8 -58.0(2) . . . . ?
P1 C10 C11 C12 -173.9(3) . . . . ?
P1 C10 C15 C14 174.1(3) . . . . ?
P1 C16 C17 C18 -174.5(2) . . . . ?
P1 C16 C21 C20 173.9(2) . . . . ?
P2 C22 N2 C2 129.1(2) . . . . ?
P2 C22 N2 C3 -104.3(2) . . . . ?
P2 C23 C24 C25 179.3(3) . . . . ?
P2 C23 C28 C27 -178.3(3) . . . . ?
P2 C29 C30 C31 179.5(3) . . . . ?
P2 C29 C34 C33 -177.3(3) . . . . ?
P3 C42 N4 C6 129.0(2) . . . . ?
P3 C42 N4 C7 -106.5(2) . . . . ?
P3 C43 C44 C45 -178.8(4) . . . . ?
P3 C43 C48 C47 179.7(3) . . . . ?
P3 C49 C50 C51 175.2(3) . . . . ?
P3 C49 C54 C53 -176.6(3) . . . . ?
O1 P1 C9 N1 -39.09(17) . . . . ?
O1 P1 C10 C11 -179.3(2) . . . . ?
O1 P1 C10 C15 6.2(2) . . . . ?
O1 P1 C16 C17 118.6(2) . . . . ?
O1 P1 C16 C21 -56.49(19) . . . . ?
O2 P2 C22 N2 -27.65(18) . . . . ?
O2 P2 C23 C24 13.8(2) . . . . ?
O2 P2 C23 C28 -167.2(3) . . . . ?
O2 P2 C29 C30 143.3(2) . . . . ?
O2 P2 C29 C34 -38.2(2) . . . . ?
O3 P3 C42 N4 -31.33(17) . . . . ?
O3 P3 C43 C44 -12.5(3) . . . . ?
O3 P3 C43 C48 170.0(2) . . . . ?
O3 P3 C49 C50 165.2(2) . . . . ?
O3 P3 C49 C54 -17.8(2) . . . . ?
N1 C1 C2 N2 -61.6(3) . . . . ?
N1 C8 C7 N4 -55.1(3) . . . . ?
N1 C9 P1 C10 84.4(2) . . . . ?
N1 C9 P1 C16 -160.7(2) . . . . ?
N2 C3 C4 N3 -55.6(3) . . . . ?
N2 C22 P2 C23 -147.0(2) . . . . ?
N2 C22 P2 C29 94.7(2) . . . . ?
N3 C5 C6 N4 -61.7(3) . . . . ?
N3 C35 C36 C37 93.1(3) . . . . ?
N3 C35 C36 C41 -87.1(3) . . . . ?
N4 C42 P3 C43 -152.6(2) . . . . ?
N4 C42 P3 C49 91.1(2) . . . . ?
C1 N1 C8 C7 169.2(2) . . . . ?
C1 C2 N2 C3 159.5(2) . . . . ?
C1 C2 N2 C22 -74.4(3) . . . . ?
C2 N2 C3 C4 -78.2(3) . . . . ?
C2 C1 N1 C8 -81.0(3) . . . . ?
C2 C1 N1 C9 155.5(3) . . . . ?
C3 C4 N3 C5 167.5(3) . . . . ?
C3 C4 N3 C35 -70.3(3) . . . . ?
C4 N3 C5 C6 -80.6(2) . . . . ?
C4 N3 C35 C36 -58.7(2) . . . . ?
C4 C3 N2 C22 156.4(3) . . . . ?
C5 N3 C35 C36 63.0(2) . . . . ?
C5 C6 N4 C7 160.3(2) . . . . ?
C5 C6 N4 C42 -75.3(3) . . . . ?
C6 N4 C7 C8 -77.5(2) . . . . ?
C6 C5 N3 C35 156.3(2) . . . . ?
C7 C8 N1 C9 -68.9(3) . . . . ?
C8 C7 N4 C42 158.6(2) . . . . ?
C9 P1 C10 C11 55.9(2) . . . . ?
C9 P1 C10 C15 -118.6(2) . . . . ?
C9 P1 C16 C17 -119.2(2) . . . . ?
C9 P1 C16 C21 65.74(19) . . . . ?
C10 P1 C16 C17 -6.51(19) . . . . ?
C10 P1 C16 C21 178.4(2) . . . . ?
C10 C11 C12 C13 0.5(4) . . . . ?
C10 C15 C14 C13 -0.5(4) . . . . ?
C11 C10 P1 C16 -53.5(3) . . . . ?
C11 C10 C15 C14 -0.5(4) . . . . ?
C11 C12 C13 C14 -1.5(5) . . . . ?
C12 C11 C10 C15 0.5(4) . . . . ?
C12 C13 C14 C15 1.5(5) . . . . ?
C15 C10 P1 C16 132.1(3) . . . . ?
C16 C17 C18 C19 0.4(3) . . . . ?
C16 C21 C20 C19 1.6(3) . . . . ?
C17 C16 C21 C20 -1.4(3) . . . . ?
C17 C18 C19 C20 -0.2(4) . . . . ?
C18 C17 C16 C21 0.4(3) . . . . ?
C18 C19 C20 C21 -0.8(4) . . . . ?
C22 P2 C23 C24 132.5(3) . . . . ?
C22 P2 C23 C28 -48.5(3) . . . . ?
C22 P2 C29 C30 22.5(2) . . . . ?
C22 P2 C29 C34 -159.0(3) . . . . ?
C23 P2 C29 C30 -95.1(3) . . . . ?
C23 P2 C29 C34 83.4(3) . . . . ?
C23 C24 C25 C26 -1.8(5) . . . . ?
C23 C28 C27 C26 -0.3(5) . . . . ?
C24 C23 P2 C29 -108.7(3) . . . . ?
C24 C23 C28 C27 0.6(4) . . . . ?
C24 C25 C26 C27 2.1(6) . . . . ?
C25 C24 C23 C28 0.3(5) . . . . ?
C25 C26 C27 C28 -1.1(6) . . . . ?
C28 C23 P2 C29 70.3(3) . . . . ?
C29 C30 C31 C32 -1.8(4) . . . . ?
C29 C34 C33 C32 -2.8(5) . . . . ?
C30 C29 C34 C33 1.2(4) . . . . ?
C30 C31 C32 C33 0.2(5) . . . . ?
C31 C30 C29 C34 1.1(4) . . . . ?
C31 C32 C33 C34 2.1(5) . . . . ?
C35 C36 C37 C38 -178.4(3) . . . . ?
C35 C36 C41 C40 178.5(3) . . . . ?
C36 C37 C38 C39 -0.2(4) . . . . ?
C36 C41 C40 C39 -0.0(4) . . . . ?
C37 C36 C41 C40 -1.6(4) . . . . ?
C37 C38 C39 C40 -1.5(4) . . . . ?
C38 C37 C36 C41 1.8(4) . . . . ?
C38 C39 C40 C41 1.6(4) . . . . ?
C42 P3 C43 C44 106.0(3) . . . . ?
C42 P3 C43 C48 -71.5(2) . . . . ?
C42 P3 C49 C50 45.0(2) . . . . ?
C42 P3 C49 C54 -138.0(2) . . . . ?
C43 P3 C49 C50 -72.8(2) . . . . ?
C43 P3 C49 C54 104.2(2) . . . . ?
C43 C44 C45 C46 -1.1(5) . . . . ?
C43 C48 C47 C46 -0.7(4) . . . . ?
C44 C43 P3 C49 -134.2(3) . . . . ?
C44 C43 C48 C47 2.1(4) . . . . ?
C44 C45 C46 C47 2.6(6) . . . . ?
C45 C44 C43 C48 -1.2(6) . . . . ?
C45 C46 C47 C48 -1.7(5) . . . . ?
C48 C43 P3 C49 48.3(3) . . . . ?
C49 C50 C51 C52 2.3(4) . . . . ?
C49 C54 C53 C52 0.3(4) . . . . ?
C50 C49 C54 C53 0.4(4) . . . . ?
C50 C51 C52 C53 -1.6(5) . . . . ?
C51 C50 C49 C54 -1.7(5) . . . . ?
C51 C52 C53 C54 0.3(5) . . . . ?
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
O4 0.0100
O6 0.0600
loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
Zn1 P2 0.0100 0.0195 -0.0014
Zn1 P3 0.0100 0.0198 -0.0012
Zn1 O2 0.0100 0.0187 -0.0027
Zn1 O3 0.0100 0.0193 -0.0018
Zn1 N1 0.0100 0.0203 -0.0031
Zn1 C1 0.0100 0.0172 0.0015
Zn1 C8 0.0100 0.0201 -0.0006
Zn1 C9 0.0100 0.0184 -0.0004
loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
O4 N5 0.0200
O5 N5 0.0200
O6 N5 0.0200
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 0.043 0.000 0.000 575.3 273.4 '12 meCN'
2 -0.104 0.500 0.500 575.3 273.4 '12 meCN'
loop_
_restr_rigu_atom_site_label_1
_restr_rigu_atom_site_label_2
_restr_rigu_target_weight_param
_restr_rigu_u13_diff
_restr_rigu_u23_diff
_restr_rigu_u33_diff
Zn1 P2 0.004000 0.002305 0.003954 -0.001433
Zn1 P3 0.004000 -0.002446 0.000559 -0.001246
Zn1 O2 0.004000 -0.002729 -0.001543 -0.002680
Zn1 O3 0.004000 0.002783 -0.000052 -0.001781
Zn1 N1 0.004000 -0.000707 -0.001703 -0.003114
Zn1 C1 0.004000 -0.002889 0.002432 0.001498
Zn1 C8 0.004000 0.000559 0.002535 -0.000551
Zn1 C9 0.004000 0.001979 -0.004151 -0.000353
