#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:07:20 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305371 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/06/7720672.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_7720672
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         'C45 H48 N3 O3 P3 Zn, 2(C24 H20 B), C4 H10 O'
_chemical_formula_sum            'C97 H98 B2 N3 O4 P3 Zn'
_chemical_formula_weight         1549.68
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2025-08-05
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7308)
;
_audit_update_record
;
2025-12-15 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                118.0920(10)
_cell_angle_beta                 106.1320(10)
_cell_angle_gamma                97.1690(10)
_cell_formula_units_Z            2
_cell_length_a                   16.1174(2)
_cell_length_b                   18.4228(2)
_cell_length_c                   18.4245(2)
_cell_measurement_reflns_used    45185
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      32.9870
_cell_measurement_theta_min      2.2390
_cell_volume                     4420.25(11)
_computing_cell_refinement       'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_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_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00  23.00   0.50    3.58    --   13.07 -53.00-128.00  166
  2  ω    -60.00  23.00   0.50    3.58    --   13.07 -53.00-128.00  166
  3  ω      3.00  87.00   0.50    3.58    --   13.07  53.00  16.00  168
  4  ω      2.00  56.00   0.50    3.58    --   13.07  57.00 120.00  108
  5  ω    -65.00 -22.00   0.50    3.58    --   13.07 -19.00 150.00   86
  6  ω     -6.00  43.00   0.50    3.58    --   13.07 -99.00-120.00   98
  7  ω    -24.00  33.00   0.50    3.58    --   13.07 -77.00   0.00  114
  8  ω     -4.00  30.00   0.50    3.58    --   13.07  71.00  81.83   68
  9  ω     -6.00  43.00   0.50    3.58    --   13.07 -99.00 120.00   98
 10  ω     -4.00  30.00   0.50    3.58    --   13.07  71.00 172.59   68
 11  ω    -65.00 -22.00   0.50    3.58    --   13.07 -19.00 120.00   86
 12  ω    -48.00  -4.00   0.50    3.58    --  -14.48 105.00 136.90   88
 13  ω    -59.00 -17.00   0.50    3.58    --  -14.48 126.00  -8.39   84
 14  ω    -62.00  -3.00   0.50    3.58    --  -14.48 -57.00 150.00  118
 15  ω    -47.00  -3.00   0.50    3.58    --  -14.48 104.00  31.89   88
 16  ω    -42.00   5.00   0.50    3.58    --  -14.48  93.00-129.07   94
 17  ω    -88.00  -8.00   0.50    3.58    --  -14.48 -53.00-128.00  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0232903000
_diffrn_orient_matrix_UB_12      -0.0161302000
_diffrn_orient_matrix_UB_13      -0.0458833000
_diffrn_orient_matrix_UB_21      -0.0303522000
_diffrn_orient_matrix_UB_22      0.0243054000
_diffrn_orient_matrix_UB_23      0.0105414000
_diffrn_orient_matrix_UB_31      0.0290709000
_diffrn_orient_matrix_UB_32      0.0352756000
_diffrn_orient_matrix_UB_33      0.0042956000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            132520
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.928
_diffrn_reflns_theta_min         2.174
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.141a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_description       block
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.229
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1048
_refine_ls_number_reflns         29283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0592P)²+2.9307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1337
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22096
_reflns_number_total             29283
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00255b2.cif
_cod_data_source_block           2024rk_auto
_cod_depositor_comments
'Adding full bibliography for 7720665--7720675.cif.'
_cod_original_cell_volume        4420.25(10)
_cod_database_code               7720672
_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.
;
_diffrn_oxdiff_ac3_digest_hkl    018b27d0c0d3a9d96dead362298a276e3c5d5f
_diffrn_oxdiff_digest_hkl
;
43cff372bc7ac76c9d11cdc8606b22ce806e89
;
_olex2_refinement_description
;
1. Others
 Fixed Sof: O4(0.5) C97(0.5) H97A(0.5) H97B(0.5) H97C(0.5) C96(0.5) H96A(0.5)
 H96B(0.5) C94(0.5) H94A(0.5) H94B(0.5) C95(0.5) H95A(0.5) H95B(0.5) H95C(0.5)
 O5(0.5) C98(0.5) H98A(0.5) H98B(0.5) C100(0.5) H10A(0.5) H10B(0.5) C101(0.5)
 H10C(0.5) H10D(0.5) H10E(0.5) C99(0.5) H99A(0.5) H99B(0.5) H99C(0.5)
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C16(H16A,H16B), C14(H14A,H14B), C31(H31A,H31B), C15(H15A,
 H15B), C29(H29A,H29B), C45(H45A,H45B), C44(H44A,H44B), C30(H30A,H30B),
 C96(H96A,H96B), C94(H94A,H94B), C98(H98A,H98B), C100(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C87(H87), C86(H86), C65(H65), C85(H85), C89(H89), C79(H79), C78(H78),
 C22(H22), C80(H80), C66(H66), C83(H83), C84(H84), C24(H24), C63(H63), C62(H62),
  C93(H93), C6(H6), C53(H53), C8(H8), C12(H12), C90(H90), C18(H18), C73(H73),
 C2(H2), C4(H4), C5(H5), C28(H28), C21(H21), C61(H61), C91(H91), C3(H3),
 C92(H92), C19(H19), C9(H9), C43(H43), C20(H20), C67(H67), C10(H10), C68(H68),
 C54(H54), C75(H75), C72(H72), C69(H69), C59(H59), C51(H51), C33(H33), C11(H11),
  C25(H25), C60(H60), C57(H57), C47(H47), C55(H55), C56(H56), C39(H39),
 C27(H27), C37(H37), C70(H70), C34(H34), C71(H71), C26(H26), C50(H50), C42(H42),
  C35(H35), C48(H48), C49(H49), C36(H36), C41(H41), C40(H40)
2.c Idealised Me refined as rotating group:
 C97(H97A,H97B,H97C), C95(H95A,H95B,H95C), C101(H10C,H10D,H10E), C99(H99A,H99B,
 H99C)
;
_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 2.520
_oxdiff_exptl_absorpt_empirical_full_min 0.636
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 0.30824(2) 0.30853(2) 0.24558(2) 0.01585(5) Uani 1 1 d . . . . .
P2 P 0.20359(3) 0.43488(3) 0.31567(3) 0.01596(8) Uani 1 1 d . . . . .
P1 P 0.45222(3) 0.37431(3) 0.19564(3) 0.01740(8) Uani 1 1 d . . . . .
P3 P 0.35146(3) 0.21209(3) 0.34182(3) 0.01908(8) Uani 1 1 d . . . . .
O2 O 0.29341(7) 0.42900(7) 0.30684(7) 0.0176(2) Uani 1 1 d . . . . .
O3 O 0.33828(8) 0.29691(8) 0.35628(8) 0.0211(2) Uani 1 1 d . . . . .
O1 O 0.43898(7) 0.34255(8) 0.25511(8) 0.0193(2) Uani 1 1 d . . . . .
N3 N 0.28625(9) 0.16824(9) 0.16946(9) 0.0196(3) Uani 1 1 d . . . . .
N2 N 0.15846(9) 0.26321(9) 0.19918(9) 0.0176(3) Uani 1 1 d . . . . .
N1 N 0.27141(9) 0.28916(9) 0.11196(9) 0.0177(3) Uani 1 1 d . . . . .
C81 C 0.07032(10) 0.98237(10) 0.90440(10) 0.0181(3) Uani 1 1 d . . . . .
C7 C 0.51610(11) 0.32169(11) 0.13308(11) 0.0212(3) Uani 1 1 d . . . . .
C87 C 0.10854(11) 0.71262(11) 0.74137(11) 0.0208(3) Uani 1 1 d . . . . .
H87 H 0.153113 0.713552 0.788330 0.025 Uiso 1 1 calc R U . . .
C17 C 0.21753(11) 0.49773(11) 0.42997(10) 0.0185(3) Uani 1 1 d . . . . .
C86 C 0.05388(12) 0.63291(11) 0.66530(12) 0.0234(3) Uani 1 1 d . . . . .
H86 H 0.061843 0.581134 0.661404 0.028 Uiso 1 1 calc R U . . .
C65 C 0.75562(12) 0.75002(12) 0.12680(11) 0.0232(3) Uani 1 1 d . . . . .
H65 H 0.804951 0.761139 0.111026 0.028 Uiso 1 1 calc R U . . .
C23 C 0.14837(11) 0.48403(11) 0.26135(11) 0.0191(3) Uani 1 1 d . . . . .
C85 C -0.01188(12) 0.62898(11) 0.59552(12) 0.0246(3) Uani 1 1 d . . . . .
H85 H -0.048823 0.574902 0.543384 0.030 Uiso 1 1 calc R U . . .
C89 C 0.28701(12) 0.92123(11) 0.99645(11) 0.0221(3) Uani 1 1 d . . . . .
H89 H 0.334441 0.949794 0.989162 0.027 Uiso 1 1 calc R U . . .
C79 C 0.02096(11) 1.07982(11) 0.86195(12) 0.0233(3) Uani 1 1 d . . . . .
H79 H -0.012310 1.119658 0.865617 0.028 Uiso 1 1 calc R U . . .
C13 C 0.33961(10) 0.35560(11) 0.11850(11) 0.0185(3) Uani 1 1 d . . . . .
H13A H 0.323371 0.410035 0.140141 0.022 Uiso 1 1 calc R U . . .
H13B H 0.340675 0.336533 0.058848 0.022 Uiso 1 1 calc R U . . .
C58 C 0.81368(11) 0.58645(12) 0.19040(12) 0.0218(3) Uani 1 1 d . . . . .
C82 C 0.10033(11) 0.79154(11) 0.75131(11) 0.0192(3) Uani 1 1 d . . . . .
C78 C 0.07120(12) 1.06060(12) 0.80906(12) 0.0250(3) Uani 1 1 d . . . . .
H78 H 0.072509 1.087517 0.776129 0.030 Uiso 1 1 calc R U . . .
C88 C 0.20031(11) 0.88147(10) 0.92819(11) 0.0188(3) Uani 1 1 d . . . . .
C22 C 0.17103(11) 0.55793(11) 0.45890(11) 0.0209(3) Uani 1 1 d . . . . .
H22 H 0.128210 0.564656 0.417016 0.025 Uiso 1 1 calc R U . . .
C80 C 0.02012(11) 1.03979(11) 0.90948(11) 0.0207(3) Uani 1 1 d . . . . .
H80 H -0.014645 1.051476 0.945488 0.025 Uiso 1 1 calc R U . . .
C1 C 0.50927(10) 0.48825(11) 0.25734(11) 0.0190(3) Uani 1 1 d . . . . .
C66 C 0.70723(12) 0.80979(12) 0.14801(12) 0.0258(3) Uani 1 1 d . . . . .
H66 H 0.724248 0.860315 0.146741 0.031 Uiso 1 1 calc R U . . .
C77 C 0.11987(12) 1.00206(11) 0.80375(12) 0.0219(3) Uani 1 1 d . . . . .
C16 C 0.13386(11) 0.32569(11) 0.26990(11) 0.0191(3) Uani 1 1 d . . . . .
H16A H 0.143392 0.313100 0.317721 0.023 Uiso 1 1 calc R U . . .
H16B H 0.069052 0.320789 0.245174 0.023 Uiso 1 1 calc R U . . .
C83 C 0.03196(12) 0.78487(11) 0.67962(11) 0.0226(3) Uani 1 1 d . . . . .
H83 H 0.022690 0.836236 0.683343 0.027 Uiso 1 1 calc R U . . .
C84 C -0.02283(12) 0.70535(12) 0.60310(12) 0.0252(3) Uani 1 1 d . . . . .
H84 H -0.067927 0.703644 0.555914 0.030 Uiso 1 1 calc R U . . .
C24 C 0.05496(12) 0.47176(13) 0.23721(12) 0.0256(4) Uani 1 1 d . . . . .
H24 H 0.018849 0.431820 0.243420 0.031 Uiso 1 1 calc R U . . .
C14 C 0.18126(10) 0.30379(11) 0.09113(11) 0.0190(3) Uani 1 1 d . . . . .
H14A H 0.154768 0.284122 0.027224 0.023 Uiso 1 1 calc R U . . .
H14B H 0.188985 0.366349 0.126443 0.023 Uiso 1 1 calc R U . . .
C63 C 0.78096(12) 0.50640(12) 0.17951(12) 0.0240(3) Uani 1 1 d . . . . .
H63 H 0.742737 0.459289 0.121484 0.029 Uiso 1 1 calc R U . . .
C62 C 0.80182(13) 0.49252(13) 0.24978(13) 0.0278(4) Uani 1 1 d . . . . .
H62 H 0.778281 0.436716 0.238566 0.033 Uiso 1 1 calc R U . . .
C31 C 0.34795(12) 0.14842(11) 0.22845(11) 0.0215(3) Uani 1 1 d . . . . .
H31A H 0.409529 0.161878 0.228797 0.026 Uiso 1 1 calc R U . . .
H31B H 0.326837 0.086159 0.205991 0.026 Uiso 1 1 calc R U . . .
C93 C 0.13459(12) 0.84001(12) 0.94427(12) 0.0237(3) Uani 1 1 d . . . . .
H93 H 0.075088 0.810982 0.899543 0.028 Uiso 1 1 calc R U . . .
C38 C 0.26854(12) 0.15540(12) 0.35982(12) 0.0252(3) Uani 1 1 d . . . . .
C74 C 0.26184(11) 0.90627(11) 0.81599(11) 0.0202(3) Uani 1 1 d . . . . .
C6 C 0.59007(11) 0.52152(12) 0.25442(12) 0.0247(3) Uani 1 1 d . . . . .
H6 H 0.616197 0.483653 0.218078 0.030 Uiso 1 1 calc R U . . .
C53 C 0.64543(12) 0.49941(13) -0.04513(13) 0.0277(4) Uani 1 1 d . . . . .
H53 H 0.619106 0.545127 -0.027829 0.033 Uiso 1 1 calc R U . . .
C8 C 0.52060(13) 0.33256(13) 0.06408(12) 0.0271(4) Uani 1 1 d . . . . .
H8 H 0.483463 0.361508 0.045184 0.033 Uiso 1 1 calc R U . . .
C15 C 0.11615(11) 0.25551(11) 0.11189(11) 0.0204(3) Uani 1 1 d . . . . .
H15A H 0.063663 0.278279 0.111910 0.024 Uiso 1 1 calc R U . . .
H15B H 0.093145 0.193693 0.063932 0.024 Uiso 1 1 calc R U . . .
C12 C 0.56866(12) 0.27656(12) 0.15893(12) 0.0245(3) Uani 1 1 d . . . . .
H12 H 0.564969 0.268111 0.205118 0.029 Uiso 1 1 calc R U . . .
C90 C 0.30610(13) 0.92029(12) 1.07483(12) 0.0274(4) Uani 1 1 d . . . . .
H90 H 0.365778 0.947760 1.119279 0.033 Uiso 1 1 calc R U . . .
C18 C 0.28013(13) 0.48755(13) 0.49139(12) 0.0289(4) Uani 1 1 d . . . . .
H18 H 0.311887 0.446627 0.471989 0.035 Uiso 1 1 calc R U . . .
C29 C 0.13972(11) 0.17834(11) 0.19115(11) 0.0212(3) Uani 1 1 d . . . . .
H29A H 0.073701 0.148673 0.160593 0.025 Uiso 1 1 calc R U . . .
H29B H 0.159505 0.187202 0.251398 0.025 Uiso 1 1 calc R U . . .
C64 C 0.73475(11) 0.67464(12) 0.12776(12) 0.0229(3) Uani 1 1 d . . . . .
C73 C 0.32553(12) 0.98855(12) 0.86696(12) 0.0253(3) Uani 1 1 d . . . . .
H73 H 0.315002 1.033499 0.913789 0.030 Uiso 1 1 calc R U . . .
C2 C 0.47176(12) 0.54434(12) 0.31170(12) 0.0246(3) Uani 1 1 d . . . . .
H2 H 0.417949 0.521934 0.315682 0.030 Uiso 1 1 calc R U . . .
C52 C 0.73152(11) 0.51250(12) 0.01251(12) 0.0233(3) Uani 1 1 d . . . . .
C4 C 0.59325(13) 0.66512(13) 0.35597(12) 0.0296(4) Uani 1 1 d . . . . .
H4 H 0.621447 0.725692 0.388902 0.036 Uiso 1 1 calc R U . . .
C45 C 0.26737(11) 0.19908(11) 0.04829(11) 0.0209(3) Uani 1 1 d . . . . .
H45A H 0.297252 0.200178 0.008427 0.025 Uiso 1 1 calc R U . . .
H45B H 0.203113 0.164295 0.010844 0.025 Uiso 1 1 calc R U . . .
C32 C 0.46048(11) 0.22361(11) 0.41257(11) 0.0222(3) Uani 1 1 d . . . . .
C5 C 0.63230(12) 0.60986(13) 0.30456(13) 0.0285(4) Uani 1 1 d . . . . .
H5 H 0.688032 0.632403 0.303584 0.034 Uiso 1 1 calc R U . . .
C44 C 0.31269(12) 0.15495(11) 0.09414(11) 0.0217(3) Uani 1 1 d . . . . .
H44A H 0.295262 0.092321 0.050003 0.026 Uiso 1 1 calc R U . . .
H44B H 0.379315 0.178418 0.116533 0.026 Uiso 1 1 calc R U . . .
C28 C 0.20082(12) 0.54116(12) 0.25038(12) 0.0238(3) Uani 1 1 d . . . . .
H28 H 0.264081 0.549205 0.266405 0.029 Uiso 1 1 calc R U . . .
C21 C 0.18741(12) 0.60794(12) 0.54888(12) 0.0247(3) Uani 1 1 d . . . . .
H21 H 0.156135 0.649229 0.568673 0.030 Uiso 1 1 calc R U . . .
C61 C 0.85631(13) 0.55909(14) 0.33543(13) 0.0298(4) Uani 1 1 d . . . . .
H61 H 0.871522 0.549768 0.383364 0.036 Uiso 1 1 calc R U . . .
C91 C 0.23869(15) 0.87964(13) 1.08816(12) 0.0304(4) Uani 1 1 d . . . . .
H91 H 0.251494 0.879399 1.141567 0.037 Uiso 1 1 calc R U . . .
C3 C 0.51315(13) 0.63268(13) 0.35979(13) 0.0300(4) Uani 1 1 d . . . . .
H3 H 0.486729 0.670969 0.395311 0.036 Uiso 1 1 calc R U . . .
C92 C 0.15206(14) 0.83926(13) 1.02204(13) 0.0285(4) Uani 1 1 d . . . . .
H92 H 0.104883 0.811186 1.030004 0.034 Uiso 1 1 calc R U . . .
C30 C 0.18907(11) 0.12165(11) 0.13876(11) 0.0224(3) Uani 1 1 d . . . . .
H30A H 0.185278 0.070873 0.144865 0.027 Uiso 1 1 calc R U . . .
H30B H 0.158168 0.100392 0.074816 0.027 Uiso 1 1 calc R U . . .
C19 C 0.29559(15) 0.53811(15) 0.58159(13) 0.0365(5) Uani 1 1 d . . . . .
H19 H 0.338108 0.531604 0.623862 0.044 Uiso 1 1 calc R U . . .
C9 C 0.57948(13) 0.30101(13) 0.02305(13) 0.0302(4) Uani 1 1 d . . . . .
H9 H 0.583273 0.308860 -0.023460 0.036 Uiso 1 1 calc R U . . .
C43 C 0.23761(14) 0.20514(15) 0.42535(14) 0.0328(4) Uani 1 1 d . . . . .
H43 H 0.258075 0.266331 0.456098 0.039 Uiso 1 1 calc R U . . .
C20 C 0.24927(14) 0.59771(13) 0.60979(13) 0.0316(4) Uani 1 1 d . . . . .
H20 H 0.260020 0.631772 0.671308 0.038 Uiso 1 1 calc R U . . .
C67 C 0.63467(13) 0.79569(13) 0.17083(13) 0.0303(4) Uani 1 1 d . . . . .
H67 H 0.601984 0.836454 0.186042 0.036 Uiso 1 1 calc R U . . .
C10 C 0.63263(13) 0.25800(13) 0.05045(14) 0.0311(4) Uani 1 1 d . . . . .
H10 H 0.673982 0.237699 0.023469 0.037 Uiso 1 1 calc R U . . .
C68 C 0.61063(14) 0.72117(15) 0.17106(16) 0.0360(5) Uani 1 1 d . . . . .
H68 H 0.560489 0.710091 0.185850 0.043 Uiso 1 1 calc R U . . .
C54 C 0.59682(13) 0.42262(14) -0.12643(14) 0.0331(4) Uani 1 1 d . . . . .
H54 H 0.539373 0.417461 -0.163795 0.040 Uiso 1 1 calc R U . . .
C75 C 0.28158(12) 0.84382(13) 0.74752(12) 0.0288(4) Uani 1 1 d . . . . .
H75 H 0.240372 0.787081 0.710394 0.035 Uiso 1 1 calc R U . . .
C72 C 0.40343(13) 1.00756(14) 0.85229(14) 0.0326(4) Uani 1 1 d . . . . .
H72 H 0.444890 1.064185 0.888914 0.039 Uiso 1 1 calc R U . . .
C46 C 0.88767(11) 0.64341(12) 0.10361(13) 0.0252(4) Uani 1 1 d . . . . .
C69 C 0.65961(13) 0.66210(14) 0.14970(15) 0.0312(4) Uani 1 1 d . . . . .
H69 H 0.641377 0.611207 0.150002 0.037 Uiso 1 1 calc R U . . .
C59 C 0.86592(14) 0.65290(13) 0.27886(13) 0.0315(4) Uani 1 1 d . . . . .
H59 H 0.887129 0.709547 0.291164 0.038 Uiso 1 1 calc R U . . .
C51 C 0.91333(13) 0.60169(15) 0.03078(15) 0.0328(4) Uani 1 1 d . . . . .
H51 H 0.872396 0.549018 -0.020723 0.039 Uiso 1 1 calc R U . . .
C33 C 0.53355(13) 0.29070(14) 0.43736(13) 0.0306(4) Uani 1 1 d . . . . .
H33 H 0.525083 0.329460 0.417608 0.037 Uiso 1 1 calc R U . . .
C11 C 0.62618(13) 0.24428(13) 0.11656(14) 0.0302(4) Uani 1 1 d . . . . .
H11 H 0.661215 0.212689 0.133003 0.036 Uiso 1 1 calc R U . . .
C25 C 0.01572(13) 0.51833(15) 0.20425(15) 0.0350(4) Uani 1 1 d . . . . .
H25 H -0.047375 0.511127 0.188665 0.042 Uiso 1 1 calc R U . . .
C60 C 0.88821(15) 0.63993(14) 0.34953(13) 0.0346(4) Uani 1 1 d . . . . .
H60 H 0.925620 0.686894 0.407937 0.041 Uiso 1 1 calc R U . . .
C57 C 0.76403(13) 0.44059(13) -0.01694(13) 0.0289(4) Uani 1 1 d . . . . .
H57 H 0.821655 0.445373 0.019797 0.035 Uiso 1 1 calc R U . . .
C47 C 0.95076(13) 0.72256(14) 0.17427(15) 0.0325(4) Uani 1 1 d . . . . .
H47 H 0.935872 0.755776 0.224007 0.039 Uiso 1 1 calc R U . . .
C55 C 0.63162(14) 0.35389(14) -0.15306(14) 0.0341(4) Uani 1 1 d . . . . .
H55 H 0.598671 0.301330 -0.208559 0.041 Uiso 1 1 calc R U . . .
C56 C 0.71589(14) 0.36294(14) -0.09716(14) 0.0323(4) Uani 1 1 d . . . . .
H56 H 0.740462 0.315983 -0.113906 0.039 Uiso 1 1 calc R U . . .
C39 C 0.23789(15) 0.06610(14) 0.31486(14) 0.0379(5) Uani 1 1 d . . . . .
H39 H 0.258755 0.031973 0.270291 0.046 Uiso 1 1 calc R U . . .
C27 C 0.16040(14) 0.58616(14) 0.21602(15) 0.0329(4) Uani 1 1 d . . . . .
H27 H 0.195726 0.624553 0.207515 0.040 Uiso 1 1 calc R U . . .
C37 C 0.47327(14) 0.16698(13) 0.44158(14) 0.0343(4) Uani 1 1 d . . . . .
H37 H 0.423305 0.121162 0.424765 0.041 Uiso 1 1 calc R U . . .
C70 C 0.35888(15) 0.86128(15) 0.73155(15) 0.0400(5) Uani 1 1 d . . . . .
H70 H 0.369712 0.816790 0.684603 0.048 Uiso 1 1 calc R U . . .
C34 C 0.61913(13) 0.30054(16) 0.49131(15) 0.0398(5) Uani 1 1 d . . . . .
H34 H 0.669379 0.346378 0.508646 0.048 Uiso 1 1 calc R U . . .
C71 C 0.42006(14) 0.94347(16) 0.78403(15) 0.0400(5) Uani 1 1 d . . . . .
H71 H 0.472878 0.955708 0.773280 0.048 Uiso 1 1 calc R U . . .
C26 C 0.06838(15) 0.57526(16) 0.19402(16) 0.0385(5) Uani 1 1 d . . . . .
H26 H 0.041200 0.607278 0.171662 0.046 Uiso 1 1 calc R U . . .
C50 C 0.99635(15) 0.63436(17) 0.03091(17) 0.0413(5) Uani 1 1 d . . . . .
H50 H 1.010592 0.603702 -0.019922 0.050 Uiso 1 1 calc R U . . .
C42 C 0.17653(16) 0.16446(19) 0.44537(18) 0.0476(6) Uani 1 1 d . . . . .
H42 H 0.155443 0.197979 0.490002 0.057 Uiso 1 1 calc R U . . .
C35 C 0.63164(14) 0.24430(16) 0.51982(15) 0.0424(5) Uani 1 1 d . . . . .
H35 H 0.690471 0.251587 0.556657 0.051 Uiso 1 1 calc R U . . .
C48 C 1.03426(13) 0.75513(15) 0.17540(18) 0.0394(5) Uani 1 1 d . . . . .
H48 H 1.075207 0.808479 0.225859 0.047 Uiso 1 1 calc R U . . .
B2 B 0.17196(12) 0.88520(12) 0.83728(12) 0.0179(3) Uani 1 1 d . . . . .
B1 B 0.79159(13) 0.60391(13) 0.10731(13) 0.0221(4) Uani 1 1 d . . . . .
C49 C 1.05767(14) 0.71036(17) 0.10378(18) 0.0420(6) Uani 1 1 d . . . . .
H49 H 1.115035 0.731574 0.104706 0.050 Uiso 1 1 calc R U . . .
C36 C 0.55967(16) 0.17775(16) 0.49540(16) 0.0465(6) Uani 1 1 d . . . . .
H36 H 0.568813 0.139095 0.515183 0.056 Uiso 1 1 calc R U . . .
C41 C 0.14684(17) 0.0760(2) 0.4006(2) 0.0567(7) Uani 1 1 d . . . . .
H41 H 0.105571 0.048561 0.414754 0.068 Uiso 1 1 calc R U . . .
C40 C 0.17655(18) 0.02682(18) 0.33531(18) 0.0553(7) Uani 1 1 d . . . . .
H40 H 0.154917 -0.034353 0.304096 0.066 Uiso 1 1 calc R U . . .
O4 O 0.8660(3) 1.0463(3) 0.4749(3) 0.0671(12) Uani 0.5 1 d . . P . .
C97 C 0.8484(6) 0.8888(5) 0.3799(4) 0.090(3) Uani 0.5 1 d . . P . .
H97A H 0.828205 0.842993 0.317024 0.135 Uiso 0.5 1 calc R U P . .
H97B H 0.805020 0.877653 0.404329 0.135 Uiso 0.5 1 calc R U P . .
H97C H 0.908169 0.889920 0.413270 0.135 Uiso 0.5 1 calc R U P . .
C96 C 0.8547(6) 0.9804(5) 0.3881(4) 0.081(2) Uani 0.5 1 d . . P . .
H96A H 0.906415 0.996651 0.374113 0.097 Uiso 0.5 1 calc R U P . .
H96B H 0.798704 0.975107 0.343928 0.097 Uiso 0.5 1 calc R U P . .
C94 C 0.8640(6) 1.1241(5) 0.4806(6) 0.098(3) Uani 0.5 1 d . . P . .
H94A H 0.805788 1.115500 0.436726 0.118 Uiso 0.5 1 calc R U P . .
H94B H 0.913550 1.143656 0.465958 0.118 Uiso 0.5 1 calc R U P . .
C95 C 0.8747(5) 1.1930(6) 0.5742(6) 0.118(4) Uani 0.5 1 d . . P . .
H95A H 0.824567 1.174489 0.587952 0.178 Uiso 0.5 1 calc R U P . .
H95B H 0.874241 1.247478 0.577138 0.178 Uiso 0.5 1 calc R U P . .
H95C H 0.932286 1.201392 0.617675 0.178 Uiso 0.5 1 calc R U P . .
O5 O 0.4676(3) 0.9037(3) 0.3678(3) 0.0726(12) Uani 0.5 1 d . . P . .
C98 C 0.5526(5) 0.9370(4) 0.3687(5) 0.075(2) Uani 0.5 1 d . . P . .
H98A H 0.556640 0.993994 0.375391 0.090 Uiso 0.5 1 calc R U P . .
H98B H 0.556419 0.897891 0.310977 0.090 Uiso 0.5 1 calc R U P . .
C100 C 0.3935(5) 0.8922(4) 0.2995(4) 0.0678(17) Uani 0.5 1 d . . P . .
H10A H 0.394880 0.851472 0.241035 0.081 Uiso 0.5 1 calc R U P . .
H10B H 0.393548 0.947888 0.304006 0.081 Uiso 0.5 1 calc R U P . .
C101 C 0.3103(6) 0.8563(8) 0.3087(7) 0.110(3) Uani 0.5 1 d . . P . .
H10C H 0.256275 0.841311 0.257556 0.166 Uiso 0.5 1 calc R U P . .
H10D H 0.306243 0.899778 0.363773 0.166 Uiso 0.5 1 calc R U P . .
H10E H 0.314295 0.804591 0.310630 0.166 Uiso 0.5 1 calc R U P . .
C99 C 0.6295(5) 0.9463(6) 0.4411(6) 0.089(3) Uani 0.5 1 d . . P . .
H99A H 0.630842 0.889095 0.430159 0.134 Uiso 0.5 1 calc R U P . .
H99B H 0.622834 0.980170 0.497906 0.134 Uiso 0.5 1 calc R U P . .
H99C H 0.686007 0.975877 0.443485 0.134 Uiso 0.5 1 calc R U P . .
C76 C 0.12128(10) 0.96044(10) 0.85113(10) 0.0177(3) Uani 1 1 d . . . . .
H77 H 0.1529(15) 0.9902(14) 0.7698(15) 0.025(5) Uiso 1 1 d . . . . .
H81 H 0.0700(14) 0.9574(13) 0.9380(14) 0.019(5) Uiso 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 0.0033 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'
B B 0.0013 0.0007 '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_
_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
O2 Zn1 O3 96.26(5) . . ?
O2 Zn1 O1 98.83(4) . . ?
O2 Zn1 N3 165.25(5) . . ?
O2 Zn1 N2 84.44(5) . . ?
O2 Zn1 N1 96.25(5) . . ?
O3 Zn1 N3 85.01(5) . . ?
O3 Zn1 N2 96.82(5) . . ?
O3 Zn1 N1 167.04(5) . . ?
O1 Zn1 O3 97.25(5) . . ?
O1 Zn1 N3 95.57(5) . . ?
O1 Zn1 N2 165.11(5) . . ?
O1 Zn1 N1 84.17(5) . . ?
N3 Zn1 N2 80.82(5) . . ?
N1 Zn1 N3 82.03(5) . . ?
N1 Zn1 N2 81.03(5) . . ?
O2 P2 C17 111.46(7) . . ?
O2 P2 C23 112.21(7) . . ?
O2 P2 C16 107.54(7) . . ?
C17 P2 C16 107.35(8) . . ?
C23 P2 C17 106.87(8) . . ?
C23 P2 C16 111.34(8) . . ?
O1 P1 C7 113.23(7) . . ?
O1 P1 C13 107.90(7) . . ?
O1 P1 C1 112.42(7) . . ?
C7 P1 C13 109.25(8) . . ?
C7 P1 C1 106.83(8) . . ?
C1 P1 C13 107.01(7) . . ?
O3 P3 C31 107.52(7) . . ?
O3 P3 C38 112.17(8) . . ?
O3 P3 C32 113.32(8) . . ?
C38 P3 C31 111.64(8) . . ?
C32 P3 C31 104.91(8) . . ?
C32 P3 C38 107.10(8) . . ?
P2 O2 Zn1 117.17(6) . . ?
P3 O3 Zn1 116.13(7) . . ?
P1 O1 Zn1 115.91(6) . . ?
C31 N3 Zn1 106.99(10) . . ?
C31 N3 C44 111.59(13) . . ?
C31 N3 C30 112.84(13) . . ?
C44 N3 Zn1 102.96(10) . . ?
C44 N3 C30 112.24(13) . . ?
C30 N3 Zn1 109.60(10) . . ?
C16 N2 Zn1 106.76(9) . . ?
C16 N2 C15 113.31(13) . . ?
C16 N2 C29 110.79(13) . . ?
C15 N2 Zn1 109.31(10) . . ?
C29 N2 Zn1 104.07(9) . . ?
C29 N2 C15 112.05(13) . . ?
C13 N1 Zn1 107.29(9) . . ?
C13 N1 C14 110.17(12) . . ?
C13 N1 C45 113.44(13) . . ?
C14 N1 Zn1 105.16(9) . . ?
C14 N1 C45 111.99(12) . . ?
C45 N1 Zn1 108.32(10) . . ?
C80 C81 C76 123.19(15) . . ?
C80 C81 H81 118.5(13) . . ?
C76 C81 H81 118.3(13) . . ?
C8 C7 P1 119.96(13) . . ?
C8 C7 C12 120.00(15) . . ?
C12 C7 P1 119.74(13) . . ?
C86 C87 H87 118.7 . . ?
C86 C87 C82 122.70(16) . . ?
C82 C87 H87 118.7 . . ?
C22 C17 P2 122.18(12) . . ?
C18 C17 P2 117.69(13) . . ?
C18 C17 C22 120.07(15) . . ?
C87 C86 H86 119.9 . . ?
C85 C86 C87 120.30(17) . . ?
C85 C86 H86 119.9 . . ?
C66 C65 H65 118.5 . . ?
C64 C65 H65 118.5 . . ?
C64 C65 C66 122.97(16) . . ?
C24 C23 P2 120.83(13) . . ?
C28 C23 P2 118.73(12) . . ?
C28 C23 C24 120.19(15) . . ?
C86 C85 H85 120.6 . . ?
C86 C85 C84 118.80(16) . . ?
C84 C85 H85 120.6 . . ?
C88 C89 H89 118.8 . . ?
C90 C89 H89 118.8 . . ?
C90 C89 C88 122.38(17) . . ?
C78 C79 H79 120.6 . . ?
C78 C79 C80 118.72(16) . . ?
C80 C79 H79 120.6 . . ?
P1 C13 H13A 109.6 . . ?
P1 C13 H13B 109.6 . . ?
N1 C13 P1 110.07(11) . . ?
N1 C13 H13A 109.6 . . ?
N1 C13 H13B 109.6 . . ?
H13A C13 H13B 108.2 . . ?
C63 C58 C59 114.28(16) . . ?
C63 C58 B1 123.97(16) . . ?
C59 C58 B1 121.73(16) . . ?
C87 C82 C83 115.32(15) . . ?
C87 C82 B2 122.01(14) . . ?
C83 C82 B2 122.46(15) . . ?
C79 C78 H78 119.7 . . ?
C79 C78 C77 120.51(16) . . ?
C77 C78 H78 119.7 . . ?
C89 C88 C93 114.91(15) . . ?
C89 C88 B2 124.76(15) . . ?
C93 C88 B2 120.25(14) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 119.93(16) . . ?
C21 C22 H22 120.0 . . ?
C81 C80 H80 120.0 . . ?
C79 C80 C81 119.97(16) . . ?
C79 C80 H80 120.0 . . ?
C6 C1 P1 122.27(13) . . ?
C6 C1 C2 119.63(16) . . ?
C2 C1 P1 118.08(13) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 C65 120.26(17) . . ?
C67 C66 H66 119.9 . . ?
C78 C77 C76 122.62(16) . . ?
C78 C77 H77 120.2(14) . . ?
C76 C77 H77 117.1(14) . . ?
P2 C16 H16A 109.7 . . ?
P2 C16 H16B 109.7 . . ?
N2 C16 P2 109.61(11) . . ?
N2 C16 H16A 109.7 . . ?
N2 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C82 C83 H83 118.8 . . ?
C84 C83 C82 122.35(17) . . ?
C84 C83 H83 118.8 . . ?
C85 C84 C83 120.52(16) . . ?
C85 C84 H84 119.7 . . ?
C83 C84 H84 119.7 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.45(17) . . ?
C25 C24 H24 120.3 . . ?
N1 C14 H14A 109.3 . . ?
N1 C14 H14B 109.3 . . ?
N1 C14 C15 111.75(13) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C58 C63 H63 118.4 . . ?
C62 C63 C58 123.16(17) . . ?
C62 C63 H63 118.4 . . ?
C63 C62 H62 119.7 . . ?
C61 C62 C63 120.62(18) . . ?
C61 C62 H62 119.7 . . ?
P3 C31 H31A 109.7 . . ?
P3 C31 H31B 109.7 . . ?
N3 C31 P3 109.95(11) . . ?
N3 C31 H31A 109.7 . . ?
N3 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C88 C93 H93 118.3 . . ?
C92 C93 C88 123.48(17) . . ?
C92 C93 H93 118.3 . . ?
C43 C38 P3 117.15(15) . . ?
C39 C38 P3 122.96(16) . . ?
C39 C38 C43 119.82(19) . . ?
C73 C74 B2 121.96(15) . . ?
C75 C74 C73 114.94(16) . . ?
C75 C74 B2 123.09(15) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.04(17) . . ?
C5 C6 H6 120.0 . . ?
C52 C53 H53 118.5 . . ?
C54 C53 H53 118.5 . . ?
C54 C53 C52 123.06(18) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 119.94(17) . . ?
C9 C8 H8 120.0 . . ?
N2 C15 C14 113.53(12) . . ?
N2 C15 H15A 108.9 . . ?
N2 C15 H15B 108.9 . . ?
C14 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C7 C12 H12 120.3 . . ?
C11 C12 C7 119.47(17) . . ?
C11 C12 H12 120.3 . . ?
C89 C90 H90 119.7 . . ?
C91 C90 C89 120.56(17) . . ?
C91 C90 H90 119.7 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.30(17) . . ?
C19 C18 H18 120.4 . . ?
N2 C29 H29A 109.4 . . ?
N2 C29 H29B 109.4 . . ?
N2 C29 C30 111.19(14) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C65 C64 C69 114.89(16) . . ?
C65 C64 B1 125.16(15) . . ?
C69 C64 B1 119.94(16) . . ?
C74 C73 H73 118.4 . . ?
C72 C73 C74 123.23(17) . . ?
C72 C73 H73 118.4 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.94(16) . . ?
C3 C2 H2 120.0 . . ?
C53 C52 C57 114.67(17) . . ?
C53 C52 B1 123.81(16) . . ?
C57 C52 B1 121.52(15) . . ?
C5 C4 H4 119.8 . . ?
C5 C4 C3 120.45(18) . . ?
C3 C4 H4 119.8 . . ?
N1 C45 H45A 108.8 . . ?
N1 C45 H45B 108.8 . . ?
N1 C45 C44 113.63(13) . . ?
H45A C45 H45B 107.7 . . ?
C44 C45 H45A 108.8 . . ?
C44 C45 H45B 108.8 . . ?
C33 C32 P3 118.09(14) . . ?
C33 C32 C37 120.10(17) . . ?
C37 C32 P3 121.80(14) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 119.98(17) . . ?
C4 C5 H5 120.0 . . ?
N3 C44 C45 111.85(13) . . ?
N3 C44 H44A 109.2 . . ?
N3 C44 H44B 109.2 . . ?
C45 C44 H44A 109.2 . . ?
C45 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C23 C28 H28 120.2 . . ?
C27 C28 C23 119.67(16) . . ?
C27 C28 H28 120.2 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 120.04(17) . . ?
C20 C21 H21 120.0 . . ?
C62 C61 H61 121.0 . . ?
C62 C61 C60 118.10(17) . . ?
C60 C61 H61 121.0 . . ?
C90 C91 H91 120.6 . . ?
C90 C91 C92 118.82(17) . . ?
C92 C91 H91 120.6 . . ?
C2 C3 C4 119.92(18) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C93 C92 C91 119.84(18) . . ?
C93 C92 H92 120.1 . . ?
C91 C92 H92 120.1 . . ?
N3 C30 C29 112.84(13) . . ?
N3 C30 H30A 109.0 . . ?
N3 C30 H30B 109.0 . . ?
C29 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.31(18) . . ?
C20 C19 H19 119.8 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.56(18) . . ?
C10 C9 H9 120.2 . . ?
C38 C43 H43 120.2 . . ?
C42 C43 C38 119.6(2) . . ?
C42 C43 H43 120.2 . . ?
C21 C20 C19 120.36(17) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C66 C67 H67 120.7 . . ?
C68 C67 C66 118.70(18) . . ?
C68 C67 H67 120.7 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.82(17) . . ?
C11 C10 H10 119.6 . . ?
C67 C68 H68 119.8 . . ?
C67 C68 C69 120.34(18) . . ?
C69 C68 H68 119.8 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.32(18) . . ?
C55 C54 H54 119.8 . . ?
C74 C75 H75 118.6 . . ?
C70 C75 C74 122.87(18) . . ?
C70 C75 H75 118.6 . . ?
C73 C72 H72 120.2 . . ?
C71 C72 C73 119.60(19) . . ?
C71 C72 H72 120.2 . . ?
C51 C46 B1 123.94(17) . . ?
C47 C46 C51 114.05(17) . . ?
C47 C46 B1 122.01(17) . . ?
C64 C69 H69 118.6 . . ?
C68 C69 C64 122.82(18) . . ?
C68 C69 H69 118.6 . . ?
C58 C59 H59 118.4 . . ?
C60 C59 C58 123.20(18) . . ?
C60 C59 H59 118.4 . . ?
C46 C51 H51 118.6 . . ?
C50 C51 C46 122.8(2) . . ?
C50 C51 H51 118.6 . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.3(2) . . ?
C34 C33 H33 120.3 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.15(18) . . ?
C10 C11 H11 119.9 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.97(18) . . ?
C26 C25 H25 120.0 . . ?
C61 C60 C59 120.56(19) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C52 C57 H57 118.4 . . ?
C56 C57 C52 123.10(17) . . ?
C56 C57 H57 118.4 . . ?
C46 C47 H47 118.3 . . ?
C48 C47 C46 123.4(2) . . ?
C48 C47 H47 118.3 . . ?
C54 C55 H55 120.6 . . ?
C54 C55 C56 118.80(19) . . ?
C56 C55 H55 120.6 . . ?
C57 C56 C55 120.01(19) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.7(2) . . ?
C40 C39 H39 120.2 . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.00(18) . . ?
C26 C27 H27 120.0 . . ?
C32 C37 H37 120.1 . . ?
C32 C37 C36 119.7(2) . . ?
C36 C37 H37 120.1 . . ?
C75 C70 H70 120.0 . . ?
C71 C70 C75 120.07(19) . . ?
C71 C70 H70 120.0 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(2) . . ?
C35 C34 H34 119.8 . . ?
C72 C71 C70 119.29(18) . . ?
C72 C71 H71 120.4 . . ?
C70 C71 H71 120.4 . . ?
C25 C26 C27 120.70(18) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C51 C50 H50 119.7 . . ?
C49 C50 C51 120.7(2) . . ?
C49 C50 H50 119.7 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 C43 120.1(2) . . ?
C41 C42 H42 120.0 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.48(19) . . ?
C36 C35 H35 119.8 . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.3(2) . . ?
C49 C48 H48 119.8 . . ?
C88 B2 C82 109.88(13) . . ?
C88 B2 C74 111.04(13) . . ?
C88 B2 C76 108.57(13) . . ?
C74 B2 C82 108.62(13) . . ?
C76 B2 C82 108.51(13) . . ?
C76 B2 C74 110.19(13) . . ?
C64 B1 C58 106.86(14) . . ?
C64 B1 C52 111.07(14) . . ?
C64 B1 C46 109.94(14) . . ?
C52 B1 C58 109.37(14) . . ?
C52 B1 C46 109.56(15) . . ?
C46 B1 C58 110.01(13) . . ?
C50 C49 C48 118.60(19) . . ?
C50 C49 H49 120.7 . . ?
C48 C49 H49 120.7 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 C37 119.9(2) . . ?
C35 C36 H36 120.0 . . ?
C42 C41 H41 119.8 . . ?
C42 C41 C40 120.4(2) . . ?
C40 C41 H41 119.8 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(2) . . ?
C41 C40 H40 119.8 . . ?
C94 O4 C96 112.1(6) . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
O4 C96 C97 111.7(5) . . ?
O4 C96 H96A 109.3 . . ?
O4 C96 H96B 109.3 . . ?
C97 C96 H96A 109.3 . . ?
C97 C96 H96B 109.3 . . ?
H96A C96 H96B 107.9 . . ?
O4 C94 H94A 109.5 . . ?
O4 C94 H94B 109.5 . . ?
O4 C94 C95 110.8(8) . . ?
H94A C94 H94B 108.1 . . ?
C95 C94 H94A 109.5 . . ?
C95 C94 H94B 109.5 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C100 O5 C98 114.5(6) . . ?
O5 C98 H98A 109.1 . . ?
O5 C98 H98B 109.1 . . ?
O5 C98 C99 112.6(6) . . ?
H98A C98 H98B 107.8 . . ?
C99 C98 H98A 109.1 . . ?
C99 C98 H98B 109.1 . . ?
O5 C100 H10A 110.3 . . ?
O5 C100 H10B 110.3 . . ?
O5 C100 C101 107.0(6) . . ?
H10A C100 H10B 108.6 . . ?
C101 C100 H10A 110.3 . . ?
C101 C100 H10B 110.3 . . ?
C100 C101 H10C 109.5 . . ?
C100 C101 H10D 109.5 . . ?
C100 C101 H10E 109.5 . . ?
H10C C101 H10D 109.5 . . ?
H10C C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C81 C76 C77 114.96(15) . . ?
C81 C76 B2 122.99(14) . . ?
C77 C76 B2 121.83(14) . . ?
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 2.0445(11) . ?
Zn1 O3 2.0806(12) . ?
Zn1 O1 2.0554(11) . ?
Zn1 N3 2.2032(14) . ?
Zn1 N2 2.2212(13) . ?
Zn1 N1 2.2018(14) . ?
P2 O2 1.5124(11) . ?
P2 C17 1.7893(16) . ?
P2 C23 1.7814(16) . ?
P2 C16 1.8254(17) . ?
P1 O1 1.5136(12) . ?
P1 C7 1.7846(16) . ?
P1 C13 1.8390(16) . ?
P1 C1 1.7984(17) . ?
P3 O3 1.5100(12) . ?
P3 C31 1.8310(17) . ?
P3 C38 1.7919(19) . ?
P3 C32 1.7904(17) . ?
N3 C31 1.472(2) . ?
N3 C44 1.484(2) . ?
N3 C30 1.492(2) . ?
N2 C16 1.473(2) . ?
N2 C15 1.491(2) . ?
N2 C29 1.482(2) . ?
N1 C13 1.474(2) . ?
N1 C14 1.489(2) . ?
N1 C45 1.494(2) . ?
C81 C80 1.395(2) . ?
C81 C76 1.400(2) . ?
C81 H81 0.93(2) . ?
C7 C8 1.396(2) . ?
C7 C12 1.400(2) . ?
C87 H87 0.9500 . ?
C87 C86 1.396(2) . ?
C87 C82 1.406(2) . ?
C17 C22 1.396(2) . ?
C17 C18 1.395(2) . ?
C86 H86 0.9500 . ?
C86 C85 1.385(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.397(3) . ?
C65 C64 1.397(2) . ?
C23 C24 1.401(2) . ?
C23 C28 1.391(2) . ?
C85 H85 0.9500 . ?
C85 C84 1.386(3) . ?
C89 H89 0.9500 . ?
C89 C88 1.404(2) . ?
C89 C90 1.399(2) . ?
C79 H79 0.9500 . ?
C79 C78 1.384(3) . ?
C79 C80 1.387(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C58 C63 1.401(2) . ?
C58 C59 1.402(3) . ?
C58 B1 1.662(3) . ?
C82 C83 1.407(2) . ?
C82 B2 1.653(2) . ?
C78 H78 0.9500 . ?
C78 C77 1.394(2) . ?
C88 C93 1.407(2) . ?
C88 B2 1.646(2) . ?
C22 H22 0.9500 . ?
C22 C21 1.387(2) . ?
C80 H80 0.9500 . ?
C1 C6 1.395(2) . ?
C1 C2 1.398(2) . ?
C66 H66 0.9500 . ?
C66 C67 1.383(3) . ?
C77 C76 1.405(2) . ?
C77 H77 0.90(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C83 H83 0.9500 . ?
C83 C84 1.398(2) . ?
C84 H84 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.385(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.533(2) . ?
C63 H63 0.9500 . ?
C63 C62 1.395(2) . ?
C62 H62 0.9500 . ?
C62 C61 1.380(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C93 H93 0.9500 . ?
C93 C92 1.389(2) . ?
C38 C43 1.397(3) . ?
C38 C39 1.387(3) . ?
C74 C73 1.403(2) . ?
C74 C75 1.401(2) . ?
C74 B2 1.650(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.387(3) . ?
C53 H53 0.9500 . ?
C53 C52 1.403(2) . ?
C53 C54 1.391(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C12 H12 0.9500 . ?
C12 C11 1.388(3) . ?
C90 H90 0.9500 . ?
C90 C91 1.386(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.530(2) . ?
C64 C69 1.405(2) . ?
C64 B1 1.645(3) . ?
C73 H73 0.9500 . ?
C73 C72 1.393(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(3) . ?
C52 C57 1.407(3) . ?
C52 B1 1.645(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(3) . ?
C4 C3 1.388(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C44 1.536(2) . ?
C32 C33 1.389(3) . ?
C32 C37 1.391(3) . ?
C5 H5 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C28 H28 0.9500 . ?
C28 C27 1.383(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.383(3) . ?
C61 H61 0.9500 . ?
C61 C60 1.386(3) . ?
C91 H91 0.9500 . ?
C91 C92 1.389(3) . ?
C3 H3 0.9500 . ?
C92 H92 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C19 H19 0.9500 . ?
C19 C20 1.384(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(3) . ?
C43 H43 0.9500 . ?
C43 C42 1.395(3) . ?
C20 H20 0.9500 . ?
C67 H67 0.9500 . ?
C67 C68 1.382(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.395(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.380(3) . ?
C75 H75 0.9500 . ?
C75 C70 1.391(3) . ?
C72 H72 0.9500 . ?
C72 C71 1.384(3) . ?
C46 C51 1.407(3) . ?
C46 C47 1.401(3) . ?
C46 B1 1.660(3) . ?
C69 H69 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.391(3) . ?
C51 H51 0.9500 . ?
C51 C50 1.396(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(3) . ?
C11 H11 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.382(3) . ?
C60 H60 0.9500 . ?
C57 H57 0.9500 . ?
C57 C56 1.388(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.394(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.392(3) . ?
C56 H56 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.389(3) . ?
C27 H27 0.9500 . ?
C27 C26 1.385(3) . ?
C37 H37 0.9500 . ?
C37 C36 1.393(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.385(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(4) . ?
C71 H71 0.9500 . ?
C26 H26 0.9500 . ?
C50 H50 0.9500 . ?
C50 C49 1.374(4) . ?
C42 H42 0.9500 . ?
C42 C41 1.373(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.374(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.376(4) . ?
B2 C76 1.649(2) . ?
C49 H49 0.9500 . ?
C36 H36 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.378(4) . ?
C40 H40 0.9500 . ?
O4 C96 1.421(7) . ?
O4 C94 1.391(10) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C97 C96 1.610(11) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.528(11) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
O5 C98 1.421(8) . ?
O5 C100 1.380(7) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.468(10) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C101 1.507(11) . ?
C101 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
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 N3 C31 P3 40.23(13) . . . . ?
Zn1 N3 C44 C45 -49.24(14) . . . . ?
Zn1 N3 C30 C29 -18.73(16) . . . . ?
Zn1 N2 C16 P2 39.82(12) . . . . ?
Zn1 N2 C15 C14 -16.74(16) . . . . ?
Zn1 N2 C29 C30 -49.11(14) . . . . ?
Zn1 N1 C13 P1 37.23(12) . . . . ?
Zn1 N1 C14 C15 -47.02(14) . . . . ?
Zn1 N1 C45 C44 -15.25(16) . . . . ?
P2 C17 C22 C21 -176.97(13) . . . . ?
P2 C17 C18 C19 177.32(16) . . . . ?
P2 C23 C24 C25 172.80(16) . . . . ?
P2 C23 C28 C27 -173.95(15) . . . . ?
P1 C7 C8 C9 171.65(15) . . . . ?
P1 C7 C12 C11 -172.61(14) . . . . ?
P1 C1 C6 C5 -178.80(14) . . . . ?
P1 C1 C2 C3 -179.44(14) . . . . ?
P3 C38 C43 C42 -176.77(16) . . . . ?
P3 C38 C39 C40 177.07(18) . . . . ?
P3 C32 C33 C34 -179.20(15) . . . . ?
P3 C32 C37 C36 178.95(18) . . . . ?
O2 P2 C17 C22 137.56(13) . . . . ?
O2 P2 C17 C18 -39.76(16) . . . . ?
O2 P2 C23 C24 159.75(14) . . . . ?
O2 P2 C23 C28 -25.95(16) . . . . ?
O2 P2 C16 N2 -29.76(12) . . . . ?
O3 P3 C31 N3 -32.12(14) . . . . ?
O3 P3 C38 C43 -33.54(16) . . . . ?
O3 P3 C38 C39 149.39(16) . . . . ?
O3 P3 C32 C33 -31.71(17) . . . . ?
O3 P3 C32 C37 149.18(15) . . . . ?
O1 P1 C7 C8 168.74(14) . . . . ?
O1 P1 C7 C12 -17.50(17) . . . . ?
O1 P1 C13 N1 -20.58(13) . . . . ?
O1 P1 C1 C6 122.42(14) . . . . ?
O1 P1 C1 C2 -55.74(15) . . . . ?
N2 C29 C30 N3 47.52(18) . . . . ?
N1 C14 C15 N2 44.34(18) . . . . ?
N1 C45 C44 N3 45.66(19) . . . . ?
C7 P1 O1 Zn1 -129.95(8) . . . . ?
C7 P1 C13 N1 102.91(12) . . . . ?
C7 P1 C1 C6 -2.36(16) . . . . ?
C7 P1 C1 C2 179.47(13) . . . . ?
C7 C8 C9 C10 0.7(3) . . . . ?
C7 C12 C11 C10 1.2(3) . . . . ?
C87 C86 C85 C84 -0.6(3) . . . . ?
C87 C82 C83 C84 -1.2(2) . . . . ?
C87 C82 B2 C88 -37.8(2) . . . . ?
C87 C82 B2 C74 83.80(18) . . . . ?
C87 C82 B2 C76 -156.41(15) . . . . ?
C17 P2 O2 Zn1 119.85(8) . . . . ?
C17 P2 C23 C24 -77.79(16) . . . . ?
C17 P2 C23 C28 96.51(15) . . . . ?
C17 P2 C16 N2 -149.80(11) . . . . ?
C17 C22 C21 C20 -0.5(3) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C86 C87 C82 C83 0.9(2) . . . . ?
C86 C87 C82 B2 -173.91(15) . . . . ?
C86 C85 C84 C83 0.4(3) . . . . ?
C65 C66 C67 C68 -0.8(3) . . . . ?
C65 C64 C69 C68 -1.5(3) . . . . ?
C65 C64 B1 C58 129.64(17) . . . . ?
C65 C64 B1 C52 -111.14(18) . . . . ?
C65 C64 B1 C46 10.3(2) . . . . ?
C23 P2 O2 Zn1 -120.33(8) . . . . ?
C23 P2 C17 C22 14.62(16) . . . . ?
C23 P2 C17 C18 -162.69(14) . . . . ?
C23 P2 C16 N2 93.55(12) . . . . ?
C23 C24 C25 C26 1.1(3) . . . . ?
C23 C28 C27 C26 1.0(3) . . . . ?
C89 C88 C93 C92 1.4(2) . . . . ?
C89 C88 B2 C82 142.70(16) . . . . ?
C89 C88 B2 C74 22.5(2) . . . . ?
C89 C88 B2 C76 -98.77(18) . . . . ?
C89 C90 C91 C92 0.5(3) . . . . ?
C79 C78 C77 C76 -0.4(3) . . . . ?
C13 P1 O1 Zn1 -8.90(9) . . . . ?
C13 P1 C7 C8 48.46(17) . . . . ?
C13 P1 C7 C12 -137.78(14) . . . . ?
C13 P1 C1 C6 -119.29(14) . . . . ?
C13 P1 C1 C2 62.54(15) . . . . ?
C13 N1 C14 C15 -162.34(13) . . . . ?
C13 N1 C45 C44 103.75(16) . . . . ?
C58 C63 C62 C61 0.7(3) . . . . ?
C58 C59 C60 C61 -2.2(3) . . . . ?
C82 C87 C86 C85 -0.1(3) . . . . ?
C82 C83 C84 C85 0.6(3) . . . . ?
C82 B2 C76 C81 89.07(18) . . . . ?
C82 B2 C76 C77 -85.32(18) . . . . ?
C78 C79 C80 C81 0.9(2) . . . . ?
C78 C77 C76 C81 -0.2(2) . . . . ?
C78 C77 C76 B2 174.60(16) . . . . ?
C88 C89 C90 C91 -0.3(3) . . . . ?
C88 C93 C92 C91 -1.2(3) . . . . ?
C88 B2 C76 C81 -30.3(2) . . . . ?
C88 B2 C76 C77 155.29(15) . . . . ?
C22 C17 C18 C19 -0.1(3) . . . . ?
C22 C21 C20 C19 0.4(3) . . . . ?
C80 C81 C76 C77 1.2(2) . . . . ?
C80 C81 C76 B2 -173.53(15) . . . . ?
C80 C79 C78 C77 0.1(3) . . . . ?
C1 P1 O1 Zn1 108.86(8) . . . . ?
C1 P1 C7 C8 -66.97(16) . . . . ?
C1 P1 C7 C12 106.79(15) . . . . ?
C1 P1 C13 N1 -141.77(11) . . . . ?
C1 C6 C5 C4 -1.4(3) . . . . ?
C1 C2 C3 C4 -2.0(3) . . . . ?
C66 C65 C64 C69 1.5(3) . . . . ?
C66 C65 C64 B1 -177.46(16) . . . . ?
C66 C67 C68 C69 0.8(3) . . . . ?
C16 P2 O2 Zn1 2.44(9) . . . . ?
C16 P2 C17 C22 -104.92(15) . . . . ?
C16 P2 C17 C18 77.77(15) . . . . ?
C16 P2 C23 C24 39.15(17) . . . . ?
C16 P2 C23 C28 -146.55(14) . . . . ?
C16 N2 C15 C14 102.19(16) . . . . ?
C16 N2 C29 C30 -163.50(13) . . . . ?
C83 C82 B2 C88 147.67(15) . . . . ?
C83 C82 B2 C74 -90.68(18) . . . . ?
C83 C82 B2 C76 29.1(2) . . . . ?
C24 C23 C28 C27 0.4(3) . . . . ?
C24 C25 C26 C27 0.3(4) . . . . ?
C14 N1 C13 P1 151.19(11) . . . . ?
C14 N1 C45 C44 -130.77(15) . . . . ?
C63 C58 C59 C60 3.7(3) . . . . ?
C63 C58 B1 C64 117.16(18) . . . . ?
C63 C58 B1 C52 -3.2(2) . . . . ?
C63 C58 B1 C46 -123.53(18) . . . . ?
C63 C62 C61 C60 1.0(3) . . . . ?
C62 C61 C60 C59 -0.3(3) . . . . ?
C31 P3 O3 Zn1 6.05(10) . . . . ?
C31 P3 C38 C43 -154.30(14) . . . . ?
C31 P3 C38 C39 28.63(18) . . . . ?
C31 P3 C32 C33 85.29(16) . . . . ?
C31 P3 C32 C37 -93.82(17) . . . . ?
C31 N3 C44 C45 -163.67(14) . . . . ?
C31 N3 C30 C29 100.38(16) . . . . ?
C93 C88 B2 C82 -40.7(2) . . . . ?
C93 C88 B2 C74 -160.89(15) . . . . ?
C93 C88 B2 C76 77.83(18) . . . . ?
C38 P3 O3 Zn1 -117.06(8) . . . . ?
C38 P3 C31 N3 91.32(13) . . . . ?
C38 P3 C32 C33 -155.95(15) . . . . ?
C38 P3 C32 C37 24.94(18) . . . . ?
C38 C43 C42 C41 -0.2(3) . . . . ?
C38 C39 C40 C41 -0.7(4) . . . . ?
C74 C73 C72 C71 0.5(3) . . . . ?
C74 C75 C70 C71 -0.4(4) . . . . ?
C74 B2 C76 C81 -152.13(14) . . . . ?
C74 B2 C76 C77 33.5(2) . . . . ?
C6 C1 C2 C3 2.3(3) . . . . ?
C53 C52 C57 C56 0.9(3) . . . . ?
C53 C52 B1 C58 121.27(18) . . . . ?
C53 C52 B1 C64 3.6(2) . . . . ?
C53 C52 B1 C46 -118.09(18) . . . . ?
C53 C54 C55 C56 0.0(3) . . . . ?
C8 C7 C12 C11 1.1(3) . . . . ?
C8 C9 C10 C11 1.6(3) . . . . ?
C15 N2 C16 P2 -80.56(14) . . . . ?
C15 N2 C29 C30 68.88(16) . . . . ?
C12 C7 C8 C9 -2.1(3) . . . . ?
C90 C89 C88 C93 -0.6(2) . . . . ?
C90 C89 C88 B2 176.13(15) . . . . ?
C90 C91 C92 C93 0.2(3) . . . . ?
C18 C17 C22 C21 0.3(3) . . . . ?
C18 C19 C20 C21 -0.2(3) . . . . ?
C29 N2 C16 P2 152.51(11) . . . . ?
C29 N2 C15 C14 -131.56(14) . . . . ?
C64 C65 C66 C67 -0.4(3) . . . . ?
C73 C74 C75 C70 0.8(3) . . . . ?
C73 C74 B2 C82 166.14(15) . . . . ?
C73 C74 B2 C88 -72.9(2) . . . . ?
C73 C74 B2 C76 47.4(2) . . . . ?
C73 C72 C71 C70 -0.2(4) . . . . ?
C2 C1 C6 C5 -0.7(3) . . . . ?
C52 C53 C54 C55 1.6(3) . . . . ?
C52 C57 C56 C55 0.6(3) . . . . ?
C45 N1 C13 P1 -82.37(14) . . . . ?
C45 N1 C14 C15 70.41(17) . . . . ?
C32 P3 O3 Zn1 121.51(8) . . . . ?
C32 P3 C31 N3 -153.03(12) . . . . ?
C32 P3 C38 C43 91.39(15) . . . . ?
C32 P3 C38 C39 -85.68(17) . . . . ?
C32 C33 C34 C35 0.2(3) . . . . ?
C32 C37 C36 C35 0.3(4) . . . . ?
C5 C4 C3 C2 -0.1(3) . . . . ?
C44 N3 C31 P3 152.14(12) . . . . ?
C44 N3 C30 C29 -132.49(14) . . . . ?
C28 C23 C24 C25 -1.4(3) . . . . ?
C28 C27 C26 C25 -1.4(4) . . . . ?
C3 C4 C5 C6 1.8(3) . . . . ?
C30 N3 C31 P3 -80.39(15) . . . . ?
C30 N3 C44 C45 68.54(17) . . . . ?
C9 C10 C11 C12 -2.5(3) . . . . ?
C43 C38 C39 C40 0.1(3) . . . . ?
C43 C42 C41 C40 -0.5(4) . . . . ?
C67 C68 C69 C64 0.4(3) . . . . ?
C54 C53 C52 C57 -2.0(3) . . . . ?
C54 C53 C52 B1 177.82(17) . . . . ?
C54 C55 C56 C57 -1.1(3) . . . . ?
C75 C74 C73 C72 -0.8(3) . . . . ?
C75 C74 B2 C82 -15.2(2) . . . . ?
C75 C74 B2 C88 105.74(19) . . . . ?
C75 C74 B2 C76 -133.94(17) . . . . ?
C75 C70 C71 C72 0.1(4) . . . . ?
C46 C51 C50 C49 -0.1(3) . . . . ?
C46 C47 C48 C49 1.8(3) . . . . ?
C69 C64 B1 C58 -49.2(2) . . . . ?
C69 C64 B1 C52 70.0(2) . . . . ?
C69 C64 B1 C46 -168.58(17) . . . . ?
C59 C58 C63 C62 -2.9(3) . . . . ?
C59 C58 B1 C64 -61.3(2) . . . . ?
C59 C58 B1 C52 178.41(16) . . . . ?
C59 C58 B1 C46 58.0(2) . . . . ?
C51 C46 C47 C48 -3.8(3) . . . . ?
C51 C46 B1 C58 117.96(18) . . . . ?
C51 C46 B1 C64 -124.62(18) . . . . ?
C51 C46 B1 C52 -2.3(2) . . . . ?
C51 C50 C49 C48 -2.2(3) . . . . ?
C33 C32 C37 C36 -0.1(3) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C57 C52 B1 C58 -58.9(2) . . . . ?
C57 C52 B1 C64 -176.62(16) . . . . ?
C57 C52 B1 C46 61.7(2) . . . . ?
C47 C46 C51 C50 3.0(3) . . . . ?
C47 C46 B1 C58 -62.1(2) . . . . ?
C47 C46 B1 C64 55.4(2) . . . . ?
C47 C46 B1 C52 177.68(16) . . . . ?
C47 C48 C49 C50 1.4(3) . . . . ?
C39 C38 C43 C42 0.4(3) . . . . ?
C37 C32 C33 C34 -0.1(3) . . . . ?
C34 C35 C36 C37 -0.2(4) . . . . ?
C42 C41 C40 C39 0.9(4) . . . . ?
B2 C82 C83 C84 173.65(15) . . . . ?
B2 C88 C93 C92 -175.53(16) . . . . ?
B2 C74 C73 C72 177.96(17) . . . . ?
B2 C74 C75 C70 -178.00(19) . . . . ?
B1 C58 C63 C62 178.58(16) . . . . ?
B1 C58 C59 C60 -177.77(18) . . . . ?
B1 C64 C69 C68 177.50(19) . . . . ?
B1 C52 C57 C56 -178.93(17) . . . . ?
B1 C46 C51 C50 -177.00(17) . . . . ?
B1 C46 C47 C48 176.17(17) . . . . ?
C96 O4 C94 C95 179.0(6) . . . . ?
C94 O4 C96 C97 -175.0(7) . . . . ?
C98 O5 C100 C101 179.7(6) . . . . ?
C100 O5 C98 C99 -178.7(6) . . . . ?
C76 C81 C80 C79 -1.6(2) . . . . ?
