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#$Date: 2025-08-06 01:10:23 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301606 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/89/7718989.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_7718989
loop_
_publ_author_name
'Ma, Jianjun'
'Yu, Hao'
'Zhang, Ning'
'Shi, Junjuan'
'Li, Jiaqi'
'Li, Kehuan'
'Han, Ningxu'
'Zhang, Houyu'
'Chang, Junmin'
'Wang, Ming'
_publ_section_title
;
 Stereoisomers of metal-organic dimers induced by the steric constraint of
 dissymmetric terpyridine ligands.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11632
_journal_page_last               11637
_journal_paper_doi               10.1039/d5dt00948k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C86 H60 N12 O2 Zn2, 4(F6 P), 6(C2 H3 N)'
_chemical_formula_sum            'C98 H78 F24 N18 O2 P4 Zn2'
_chemical_formula_weight         2250.40
_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             2020-12-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_audit_update_record
;
2022-10-01 deposited with the CCDC.	2025-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                73.950(3)
_cell_angle_beta                 80.852(3)
_cell_angle_gamma                76.310(3)
_cell_formula_units_Z            2
_cell_length_a                   15.4205(10)
_cell_length_b                   15.9087(10)
_cell_length_c                   21.4828(14)
_cell_measurement_reflns_used    9792
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.732
_cell_measurement_theta_min      2.670
_cell_volume                     4896.1(6)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            188987
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.833
_diffrn_reflns_theta_min         2.518
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       block
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.433
_refine_diff_density_min         -1.304
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1330
_refine_ls_number_reflns         20743
_refine_ls_number_restraints     495
_refine_ls_restrained_S_all      2.109
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0698
_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)+(0.0434P)²+21.4341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1782
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14353
_reflns_number_total             20743
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00948k2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7718986--7718989.cif.'
_cod_database_code               7718989
_shelx_shelxl_version_number     2014/7
_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   0.931
_shelx_estimated_absorpt_t_min   0.919
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H1A,H1B,H1C} of C1
 At 1.5 times of:
  {H04G,H04H,H04I} of C040, {H04D,H04E,H04F} of C042, {H04A,H04B,H04C} of
  C043, {H03C,H03E,H03I} of C03I, {H03L,H03M,H03N} of C03M, {H03P,H03Q,H03R} of
  C03U, {H03S,H03T,H03U} of C03C
2. Shared sites
{P1, P1A}
3. Uiso/Uaniso restraints and constraints
Uanis(F1) = Uanis(F2) = Uanis(F3) = Uanis(F4) = Uanis(F5) = Uanis(F6) =
Uanis(F1A) = Uanis(F2A) = Uanis(F3A) = Uanis(F4A) = Uanis(F5A) = Uanis(F6A)
Uanis(P1) = Uanis(P1A)
4. Same fragment restrains
{P1, F1, F2, F3, F4, F5, F6} sigma for 1-2: 0.02, 1-3: 0.04
{P1A, F1A, F2A, F3A, F4A, F5A, F6A} sigma for 1-2: 0.02, 1-3: 0.04
{P2, F8, F9, F10, F11, F12, F7} sigma for 1-2: 0.02, 1-3: 0.04
as
{P2, F7, F8, F9, F10, F11, F12}
5. Others
 Sof(P1A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(1)
 Sof(P1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C01B(H01B), C01E(H01E), C01M(H01M), C01O(H01O), C01R(H01R), C01S(H01S),
 C01U(H01U), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C02C(H02C), C02D(H02D),
 C02E(H02E), C02F(H02F), C02G(H02G), C02H(H02H), C02I(H02I), C02J(H02J),
 C02L(H02L), C02O(H02O), C02P(H02P), C02Q(H02Q), C02R(H02R), C02S(H02S),
 C02T(H02T), C02W(H02W), C02X(H02X), C02Y(H02Y), C02Z(H02Z), C03A(H03A),
 C03B(H03B), C03D(H03D), C03F(H03F), C03G(H03G), C03H(H03H), C03J(H03J),
 C03K(H03K), C03N(H03O), C014(H014), C015(H015), C021(H021), C022(H022),
 C023(H023), C024(H024), C026(H026), C027(H027), C030(H030), C031(H031),
 C032(H032), C033(H033), C035(H035), C037(H037), C038(H038), C039(H039)
6.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C03C(H03S,H03T,H03U), C03I(H03C,H03E,H03I), C03M(H03L,H03M,
 H03N), C03U(H03P,H03Q,H03R), C040(H04G,H04H,H04I), C042(H04D,H04E,H04F),
 C043(H04A,H04B,H04C)
;
_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
Zn1 Zn 0.17709(4) 0.74331(3) 0.18387(3) 0.02552(13) Uani 1 1 d . . . . .
Zn2 Zn 0.68456(4) 0.21932(3) 0.42885(3) 0.02563(13) Uani 1 1 d . . . . .
P2 P 0.50098(10) 1.01702(9) 0.16398(7) 0.0355(3) Uani 1 1 d D . . . .
F7 F 0.5865(3) 0.9567(3) 0.1352(2) 0.0726(12) Uani 1 1 d D . . . .
F8 F 0.5021(2) 0.9420(2) 0.23160(15) 0.0472(8) Uani 1 1 d D . . . .
F9 F 0.4365(3) 0.9718(3) 0.13927(18) 0.0695(12) Uani 1 1 d D . . . .
F10 F 0.4173(2) 1.0775(2) 0.19438(17) 0.0550(9) Uani 1 1 d D . . . .
F11 F 0.5000(2) 1.0921(3) 0.09710(15) 0.0608(10) Uani 1 1 d D . . . .
F12 F 0.5660(2) 1.0621(2) 0.18906(15) 0.0442(8) Uani 1 1 d D . . . .
P3 P -0.07906(9) 0.95317(8) 0.31867(7) 0.0309(3) Uani 1 1 d . . . . .
F13 F 0.02561(19) 0.90715(19) 0.32266(14) 0.0391(7) Uani 1 1 d . . . . .
F14 F -0.0772(2) 0.9938(2) 0.37898(14) 0.0423(7) Uani 1 1 d . . . . .
F15 F -0.1060(2) 0.86553(19) 0.36745(16) 0.0502(9) Uani 1 1 d . . . . .
F16 F -0.08057(19) 0.91333(18) 0.25814(14) 0.0365(7) Uani 1 1 d . . . . .
F17 F -0.05116(19) 1.04069(17) 0.26970(14) 0.0335(6) Uani 1 1 d . . . . .
F18 F -0.18237(19) 0.9999(2) 0.31406(17) 0.0446(8) Uani 1 1 d . . . . .
P4 P -0.21954(9) 0.65316(8) 0.50487(6) 0.0310(3) Uani 1 1 d . . . . .
F19 F -0.1704(2) 0.73316(19) 0.46878(15) 0.0451(8) Uani 1 1 d . . . . .
F20 F -0.1255(2) 0.58377(19) 0.50696(16) 0.0456(8) Uani 1 1 d . . . . .
F21 F -0.2074(2) 0.66674(19) 0.57406(13) 0.0372(7) Uani 1 1 d . . . . .
F22 F -0.2694(2) 0.57204(19) 0.54286(16) 0.0451(8) Uani 1 1 d . . . . .
F23 F -0.3141(2) 0.7212(2) 0.50401(15) 0.0458(8) Uani 1 1 d . . . . .
F24 F -0.2316(2) 0.6366(2) 0.43719(16) 0.0543(9) Uani 1 1 d . . . . .
O00J O 0.5609(2) 0.6523(2) 0.24832(16) 0.0308(7) Uani 1 1 d . . . . .
O00M O 0.4770(2) 0.3426(2) 0.17639(15) 0.0333(8) Uani 1 1 d . . . . .
N00P N 0.7672(3) 0.1060(2) 0.47808(18) 0.0237(8) Uani 1 1 d . . . . .
N00Q N 0.2568(2) 0.6162(2) 0.21442(18) 0.0242(8) Uani 1 1 d . . . . .
N00R N 0.2014(2) 0.8541(2) 0.21969(18) 0.0233(8) Uani 1 1 d . . . . .
N00S N 0.6046(3) 0.3456(2) 0.39404(18) 0.0230(8) Uani 1 1 d . . . . .
N00T N 0.3045(3) 0.7496(2) 0.12426(18) 0.0270(8) Uani 1 1 d . . . . .
N00U N 0.0819(2) 0.8527(2) 0.14367(18) 0.0246(8) Uani 1 1 d . . . . .
N00V N 0.7314(3) 0.2565(2) 0.32747(18) 0.0258(8) Uani 1 1 d . . . . .
N00W N 0.6386(3) 0.1043(2) 0.40958(17) 0.0234(8) Uani 1 1 d . . . . .
N00Y N 0.5852(3) 0.2438(2) 0.51184(18) 0.0257(8) Uani 1 1 d . . . . .
N00Z N 0.7807(3) 0.2710(2) 0.46782(19) 0.0284(9) Uani 1 1 d . . . . .
N03O N 0.8314(6) 0.6121(4) -0.1861(4) 0.084(2) Uani 1 1 d . . . . .
N03R N 0.8042(5) 0.9378(5) -0.0287(3) 0.082(2) Uani 1 1 d . . . . .
N03S N 0.0515(5) 1.2280(4) 0.1246(3) 0.083(2) Uani 1 1 d . . . . .
N03W N -0.1989(5) 0.7983(5) 0.1659(5) 0.107(3) Uani 1 1 d . . . . .
N03Z N 0.7767(7) 0.5158(7) 0.3171(4) 0.141(4) Uani 1 1 d . . . . .
N011 N 0.0981(2) 0.6747(2) 0.26797(19) 0.0250(8) Uani 1 1 d . . . . .
N012 N 0.1061(3) 0.6942(2) 0.12152(19) 0.0301(9) Uani 1 1 d . . . . .
N018 N 0.6532(3) -0.0336(3) 0.6373(2) 0.0444(11) Uani 1 1 d . . . . .
C1 C -0.0289(6) 1.3889(5) 0.1216(8) 0.145(6) Uani 1 1 d . . . . .
H1A H -0.0519 1.4186 0.0793 0.174 Uiso 1 1 calc GR . . . .
H1B H 0.0131 1.4216 0.1294 0.174 Uiso 1 1 calc GR . . . .
H1C H -0.0789 1.3879 0.1560 0.174 Uiso 1 1 calc GR . . . .
C01A C 0.5282(3) 0.3239(3) 0.5011(2) 0.0244(9) Uani 1 1 d . . . . .
C01B C 0.8821(3) 0.0398(3) 0.5498(2) 0.0263(10) Uani 1 1 d . . . . .
H01B H 0.9258 0.0467 0.5737 0.032 Uiso 1 1 calc R . . . .
C01C C 0.5801(3) 0.1059(3) 0.3680(2) 0.0246(9) Uani 1 1 d . . . . .
C01D C 0.8293(3) 0.1146(3) 0.5124(2) 0.0241(9) Uani 1 1 d . . . . .
C01E C 0.3938(3) 0.5120(3) 0.2022(2) 0.0242(9) Uani 1 1 d . . . . .
H01E H 0.4518 0.4987 0.1800 0.029 Uiso 1 1 calc R . . . .
C01F C 0.3663(3) 0.6719(3) 0.1325(2) 0.0261(10) Uani 1 1 d . . . . .
C01G C 0.2677(3) 0.8529(3) 0.2540(2) 0.0248(9) Uani 1 1 d . . . . .
C01H C 0.4190(3) 0.3590(3) 0.2812(2) 0.0225(9) Uani 1 1 d . . . . .
C01I C -0.0516(3) 0.9979(3) 0.0985(2) 0.0274(10) Uani 1 1 d . . . . .
C01J C 0.8701(3) -0.0455(3) 0.5518(2) 0.0242(9) Uani 1 1 d . . . . .
C01K C 0.4738(3) 0.6698(3) 0.2722(2) 0.0240(9) Uani 1 1 d . . . . .
C01L C 0.0803(3) 0.9319(3) 0.1542(2) 0.0248(9) Uani 1 1 d . . . . .
C01M C 0.2965(3) 0.6978(3) 0.3273(2) 0.0255(10) Uani 1 1 d . . . . .
H01M H 0.2358 0.7072 0.3456 0.031 Uiso 1 1 calc R . . . .
C01N C 0.1501(3) 0.9338(3) 0.1934(2) 0.0245(9) Uani 1 1 d . . . . .
C01O C 0.4142(3) 0.3251(3) 0.3480(2) 0.0233(9) Uani 1 1 d . . . . .
H01O H 0.3737 0.3582 0.3750 0.028 Uiso 1 1 calc R . . . .
C01P C 0.5025(3) 0.5136(3) 0.3471(2) 0.0224(9) Uani 1 1 d . . . . .
C01Q C -0.1250(3) 1.0759(3) 0.0787(2) 0.0289(10) Uani 1 1 d . . . . .
C01R C 0.4671(3) 0.2440(3) 0.3766(2) 0.0245(9) Uani 1 1 d . . . . .
H01R H 0.4629 0.2226 0.4226 0.029 Uiso 1 1 calc R . . . .
C01S C -0.0480(3) 0.9149(3) 0.0867(2) 0.0300(10) Uani 1 1 d . . . . .
H01S H -0.0916 0.9075 0.0630 0.036 Uiso 1 1 calc R . . . .
C01T C 0.4771(3) 0.3078(3) 0.2420(2) 0.0256(10) Uani 1 1 d . . . . .
C01U C 0.8069(3) -0.0516(3) 0.5148(2) 0.0239(9) Uani 1 1 d . . . . .
H01U H 0.7985 -0.1086 0.5143 0.029 Uiso 1 1 calc R . . . .
C01V C 0.3272(3) 0.7646(3) 0.2787(2) 0.0250(9) Uani 1 1 d . . . . .
C01W C 0.6883(3) 0.3360(3) 0.2928(2) 0.0229(9) Uani 1 1 d . . . . .
C01X C 0.4544(3) 0.2882(3) 0.6087(2) 0.0293(10) Uani 1 1 d . . . . .
H01X H 0.4096 0.3035 0.6418 0.035 Uiso 1 1 calc R . . . .
C01Y C 0.2755(3) 0.4702(3) 0.2840(2) 0.0240(9) Uani 1 1 d . . . . .
H01Y H 0.2516 0.4275 0.3187 0.029 Uiso 1 1 calc R . . . .
C01Z C 0.7063(3) 0.3638(3) 0.2260(2) 0.0315(11) Uani 1 1 d . . . . .
H01Z H 0.6776 0.4211 0.2028 0.038 Uiso 1 1 calc R . . . .
C02A C 0.5255(3) 0.1947(3) 0.3383(2) 0.0232(9) Uani 1 1 d . . . . .
C02B C 0.0313(3) 0.7525(3) 0.0995(2) 0.0275(10) Uani 1 1 d . . . . .
C02C C 0.6755(3) -0.0556(3) 0.4294(2) 0.0291(10) Uani 1 1 d . . . . .
H02C H 0.7083 -0.1111 0.4521 0.035 Uiso 1 1 calc R . . . .
C02D C 0.5292(3) 0.2256(3) 0.2704(2) 0.0256(10) Uani 1 1 d . . . . .
H02D H 0.5673 0.1905 0.2436 0.031 Uiso 1 1 calc R . . . .
C02E C 0.1638(3) 1.0139(3) 0.2009(2) 0.0286(10) Uani 1 1 d . . . . .
H02E H 0.1271 1.0692 0.1817 0.034 Uiso 1 1 calc R . . . .
C02F C 0.3268(3) 0.8228(3) 0.0834(2) 0.0296(10) Uani 1 1 d . . . . .
H02F H 0.2836 0.8772 0.0783 0.035 Uiso 1 1 calc R . . . .
C02G C 0.5683(3) 0.0291(3) 0.3550(2) 0.0311(11) Uani 1 1 d . . . . .
H02G H 0.5284 0.0324 0.3246 0.037 Uiso 1 1 calc R . . . .
C02H C 0.7913(3) 0.2033(3) 0.2948(2) 0.0308(11) Uani 1 1 d . . . . .
H02H H 0.8222 0.1477 0.3188 0.037 Uiso 1 1 calc R . . . .
C02I C 0.7831(3) 0.3576(3) 0.4601(3) 0.0335(11) Uani 1 1 d . . . . .
H02I H 0.7452 0.4020 0.4312 0.040 Uiso 1 1 calc R . . . .
C02J C 0.1222(4) 0.6129(3) 0.1102(2) 0.0342(11) Uani 1 1 d . . . . .
H02J H 0.1743 0.5714 0.1256 0.041 Uiso 1 1 calc R . . . .
C02K C 0.2247(3) 0.5550(3) 0.2631(2) 0.0247(9) Uani 1 1 d . . . . .
C02L C 0.4098(3) 0.8234(3) 0.0481(2) 0.0322(11) Uani 1 1 d . . . . .
H02L H 0.4241 0.8773 0.0205 0.039 Uiso 1 1 calc R . . . .
C02M C 0.1328(3) 0.5875(3) 0.2926(2) 0.0252(9) Uani 1 1 d . . . . .
C02N C 0.0199(3) 0.8434(3) 0.1098(2) 0.0273(10) Uani 1 1 d . . . . .
C02O C -0.1735(4) 1.2358(3) 0.0405(2) 0.0353(12) Uani 1 1 d . . . . .
H02O H -0.1598 1.2936 0.0251 0.042 Uiso 1 1 calc R . . . .
C02P C 0.0015(3) 0.5696(3) 0.3667(2) 0.0354(12) Uani 1 1 d . . . . .
H02P H -0.0317 0.5336 0.4002 0.042 Uiso 1 1 calc R . . . .
C02Q C -0.0338(3) 0.6591(3) 0.3417(2) 0.0331(11) Uani 1 1 d . . . . .
H02Q H -0.0915 0.6858 0.3583 0.040 Uiso 1 1 calc R . . . .
C02R C 0.4493(3) 0.6666(3) 0.0965(2) 0.0319(11) Uani 1 1 d . . . . .
H02R H 0.4906 0.6110 0.1007 0.038 Uiso 1 1 calc R . . . .
C02S C 0.5778(3) 0.1866(3) 0.5705(2) 0.0302(10) Uani 1 1 d . . . . .
H02S H 0.6182 0.1304 0.5783 0.036 Uiso 1 1 calc R . . . .
C02T C 0.8380(4) 0.3845(3) 0.4922(2) 0.0340(11) Uani 1 1 d . . . . .
H02T H 0.8376 0.4460 0.4862 0.041 Uiso 1 1 calc R . . . .
C02U C 0.9191(3) -0.1268(3) 0.5946(2) 0.0284(10) Uani 1 1 d . . . . .
C02V C 0.8355(3) 0.2084(3) 0.5078(2) 0.0277(10) Uani 1 1 d . . . . .
C02W C 0.6156(3) -0.0527(3) 0.3873(2) 0.0320(11) Uani 1 1 d . . . . .
H02W H 0.6068 -0.1064 0.3805 0.038 Uiso 1 1 calc R . . . .
C02X C 0.2313(3) 1.0112(3) 0.2365(2) 0.0307(11) Uani 1 1 d . . . . .
H02X H 0.2417 1.0649 0.2424 0.037 Uiso 1 1 calc R . . . .
C02Y C 0.0868(3) 0.5332(3) 0.3416(2) 0.0302(10) Uani 1 1 d . . . . .
H02Y H 0.1128 0.4721 0.3579 0.036 Uiso 1 1 calc R . . . .
C02Z C 0.0156(3) 0.7088(3) 0.2926(2) 0.0299(10) Uani 1 1 d . . . . .
H02Z H -0.0096 0.7699 0.2753 0.036 Uiso 1 1 calc R . . . .
C03A C -0.0283(3) 0.7294(3) 0.0686(2) 0.0331(11) Uani 1 1 d . . . . .
H03A H -0.0812 0.7710 0.0550 0.040 Uiso 1 1 calc R . . . .
C03B C 0.9390(3) -0.2087(3) 0.5777(3) 0.0323(11) Uani 1 1 d . . . . .
H03B H 0.9238 -0.2117 0.5373 0.039 Uiso 1 1 calc R . . . .
C03C C 0.7255(4) -0.2004(3) 0.6825(3) 0.0378(12) Uani 1 1 d . . . . .
H03S H 0.7404 -0.2303 0.6469 0.057 Uiso 1 1 calc GR . . . .
H03T H 0.6834 -0.2295 0.7158 0.057 Uiso 1 1 calc GR . . . .
H03U H 0.7803 -0.2043 0.7017 0.057 Uiso 1 1 calc GR . . . .
C03D C 0.8942(4) 0.3188(3) 0.5338(2) 0.0360(12) Uani 1 1 d . . . . .
H03D H 0.9332 0.3349 0.5566 0.043 Uiso 1 1 calc R . . . .
C03F C -0.2816(3) 1.1415(4) 0.0698(2) 0.0378(12) Uani 1 1 d . . . . .
H03F H -0.3422 1.1349 0.0751 0.045 Uiso 1 1 calc R . . . .
C03G C 0.9809(4) -0.2857(3) 0.6199(3) 0.0416(13) Uani 1 1 d . . . . .
H03G H 0.9948 -0.3411 0.6082 0.050 Uiso 1 1 calc R . . . .
C03H C 0.0682(4) 0.5858(3) 0.0780(3) 0.0408(13) Uani 1 1 d . . . . .
H03H H 0.0839 0.5281 0.0698 0.049 Uiso 1 1 calc R . . . .
C03I C 0.5960(3) 0.7219(3) 0.2008(3) 0.0366(12) Uani 1 1 d . . . . .
H03C H 0.5612 0.7417 0.1631 0.055 Uiso 1 1 calc GR . . . .
H03E H 0.6589 0.6994 0.1871 0.055 Uiso 1 1 calc GR . . . .
H03I H 0.5918 0.7723 0.2198 0.055 Uiso 1 1 calc GR . . . .
C03J C -0.0098(4) 0.6447(4) 0.0575(3) 0.0410(13) Uani 1 1 d . . . . .
H03J H -0.0498 0.6274 0.0363 0.049 Uiso 1 1 calc R . . . .
C03K C -0.2611(4) 1.2252(4) 0.0469(2) 0.0376(12) Uani 1 1 d . . . . .
H03K H -0.3077 1.2761 0.0353 0.045 Uiso 1 1 calc R . . . .
C03M C 0.5337(4) 0.2924(4) 0.1343(2) 0.0455(15) Uani 1 1 d . . . . .
H03L H 0.5290 0.3263 0.0889 0.068 Uiso 1 1 calc GR . . . .
H03M H 0.5152 0.2355 0.1409 0.068 Uiso 1 1 calc GR . . . .
H03N H 0.5960 0.2809 0.1441 0.068 Uiso 1 1 calc GR . . . .
C03N C 1.0025(4) -0.2815(4) 0.6791(3) 0.0481(15) Uani 1 1 d . . . . .
H03O H 1.0306 -0.3343 0.7080 0.058 Uiso 1 1 calc R . . . .
C03P C 0.7830(6) 0.6624(6) -0.1607(4) 0.073(2) Uani 1 1 d . . . . .
C03Q C 0.7433(5) 0.9076(4) -0.0144(3) 0.0507(15) Uani 1 1 d . . . . .
C03U C 0.6618(5) 0.8732(5) 0.0059(4) 0.0653(19) Uani 1 1 d . . . . .
H03P H 0.6242 0.8929 -0.0303 0.098 Uiso 1 1 calc GR . . . .
H03Q H 0.6292 0.8957 0.0429 0.098 Uiso 1 1 calc GR . . . .
H03R H 0.6768 0.8078 0.0187 0.098 Uiso 1 1 calc GR . . . .
C03X C 0.0166(6) 1.2990(5) 0.1216(4) 0.070(2) Uani 1 1 d . . . . .
C03Y C 0.8240(7) 0.5399(6) 0.2742(4) 0.088(3) Uani 1 1 d . . . . .
C014 C 0.3540(3) 0.6176(3) 0.3493(2) 0.0257(10) Uani 1 1 d . . . . .
H014 H 0.3326 0.5726 0.3834 0.031 Uiso 1 1 calc R . . . .
C015 C 0.4890(3) 0.4664(3) 0.4120(2) 0.0242(9) Uani 1 1 d . . . . .
H015 H 0.4441 0.4920 0.4409 0.029 Uiso 1 1 calc R . . . .
C016 C 0.5410(3) 0.3821(3) 0.4344(2) 0.0237(9) Uani 1 1 d . . . . .
C017 C 0.4430(3) 0.6012(3) 0.3223(2) 0.0219(9) Uani 1 1 d . . . . .
C019 C 0.3391(3) 0.5956(3) 0.1838(2) 0.0248(9) Uani 1 1 d . . . . .
C020 C 0.6870(3) 0.0238(3) 0.4382(2) 0.0238(9) Uani 1 1 d . . . . .
C021 C 0.2846(3) 0.9295(3) 0.2640(2) 0.0296(10) Uani 1 1 d . . . . .
H021 H 0.3314 0.9264 0.2889 0.035 Uiso 1 1 calc R . . . .
C022 C -0.1056(3) 1.1610(3) 0.0569(2) 0.0308(11) Uani 1 1 d . . . . .
H022 H -0.0454 1.1681 0.0533 0.037 Uiso 1 1 calc R . . . .
C023 C 0.0148(3) 1.0061(3) 0.1318(2) 0.0280(10) Uani 1 1 d . . . . .
H023 H 0.0154 1.0621 0.1392 0.034 Uiso 1 1 calc R . . . .
C024 C 0.4615(3) 0.3478(3) 0.5480(2) 0.0281(10) Uani 1 1 d . . . . .
H024 H 0.4211 0.4039 0.5388 0.034 Uiso 1 1 calc R . . . .
C025 C 0.7560(3) 0.0248(3) 0.4785(2) 0.0224(9) Uani 1 1 d . . . . .
C026 C 0.4155(3) 0.7512(3) 0.2514(2) 0.0246(9) Uani 1 1 d . . . . .
H026 H 0.4364 0.7976 0.2184 0.029 Uiso 1 1 calc R . . . .
C027 C 0.5691(3) 0.4721(3) 0.3062(2) 0.0248(9) Uani 1 1 d . . . . .
H027 H 0.5798 0.5011 0.2615 0.030 Uiso 1 1 calc R . . . .
C028 C 0.3621(3) 0.4474(3) 0.2540(2) 0.0228(9) Uani 1 1 d . . . . .
C029 C 0.6191(3) 0.3881(3) 0.3320(2) 0.0234(9) Uani 1 1 d . . . . .
C030 C 0.5132(3) 0.2066(3) 0.6204(2) 0.0308(11) Uani 1 1 d . . . . .
H030 H 0.5098 0.1649 0.6617 0.037 Uiso 1 1 calc R . . . .
C031 C 0.8925(3) 0.2296(3) 0.5415(2) 0.0305(11) Uani 1 1 d . . . . .
H031 H 0.9303 0.1839 0.5697 0.037 Uiso 1 1 calc R . . . .
C032 C -0.2133(3) 1.0667(3) 0.0852(2) 0.0347(11) Uani 1 1 d . . . . .
H032 H -0.2273 1.0089 0.1001 0.042 Uiso 1 1 calc R . . . .
C033 C 0.4716(3) 0.7437(3) 0.0540(2) 0.0346(12) Uani 1 1 d . . . . .
H033 H 0.5285 0.7416 0.0293 0.042 Uiso 1 1 calc R . . . .
C035 C 0.7663(4) 0.3074(3) 0.1935(2) 0.0358(12) Uani 1 1 d . . . . .
H035 H 0.7776 0.3246 0.1474 0.043 Uiso 1 1 calc R . . . .
C036 C 0.6846(4) -0.1071(3) 0.6575(2) 0.0337(11) Uani 1 1 d . . . . .
C037 C 0.9422(3) -0.1239(3) 0.6539(2) 0.0323(11) Uani 1 1 d . . . . .
H037 H 0.9299 -0.0686 0.6656 0.039 Uiso 1 1 calc R . . . .
C038 C 0.8097(4) 0.2260(3) 0.2281(2) 0.0361(12) Uani 1 1 d . . . . .
H038 H 0.8515 0.1864 0.2065 0.043 Uiso 1 1 calc R . . . .
C039 C 0.9834(4) -0.2014(3) 0.6964(3) 0.0418(13) Uani 1 1 d . . . . .
H039 H 0.9981 -0.1990 0.7370 0.050 Uiso 1 1 calc R . . . .
C040 C 0.8863(7) 0.5711(6) 0.2204(4) 0.088(3) Uani 1 1 d . . . . .
H04G H 0.8730 0.5588 0.1811 0.133 Uiso 1 1 calc GR . . . .
H04H H 0.9475 0.5402 0.2299 0.133 Uiso 1 1 calc GR . . . .
H04I H 0.8810 0.6355 0.2135 0.133 Uiso 1 1 calc GR . . . .
C041 C -0.2307(5) 0.8314(5) 0.2056(5) 0.078(3) Uani 1 1 d . . . . .
C042 C -0.2720(5) 0.8717(7) 0.2586(5) 0.091(3) Uani 1 1 d . . . . .
H04D H -0.2573 0.9307 0.2503 0.136 Uiso 1 1 calc GR . . . .
H04E H -0.2494 0.8337 0.2994 0.136 Uiso 1 1 calc GR . . . .
H04F H -0.3372 0.8780 0.2619 0.136 Uiso 1 1 calc GR . . . .
C043 C 0.7251(6) 0.7280(6) -0.1293(4) 0.105(4) Uani 1 1 d . . . . .
H04A H 0.6854 0.7706 -0.1602 0.157 Uiso 1 1 calc GR . . . .
H04B H 0.7618 0.7600 -0.1146 0.157 Uiso 1 1 calc GR . . . .
H04C H 0.6890 0.6979 -0.0917 0.157 Uiso 1 1 calc GR . . . .
P1 P 0.72636(12) 0.55181(12) 0.05100(9) 0.0625(5) Uani 0.613(5) 1 d D . P A 1
F1 F 0.7732(5) 0.4497(4) 0.0482(4) 0.0838(8) Uani 0.613(5) 1 d D . P A 1
F2 F 0.6431(5) 0.5128(5) 0.0938(4) 0.0838(8) Uani 0.613(5) 1 d D . P A 1
F3 F 0.7763(6) 0.5369(5) 0.1120(4) 0.0838(8) Uani 0.613(5) 1 d D . P A 1
F4 F 0.6821(6) 0.6485(4) 0.0496(4) 0.0838(8) Uani 0.613(5) 1 d D . P A 1
F5 F 0.6779(5) 0.5619(5) -0.0121(3) 0.0838(8) Uani 0.613(5) 1 d D . P A 1
F6 F 0.8126(6) 0.5784(9) 0.0051(5) 0.0838(8) Uani 0.613(5) 1 d D . P A 1
P1A P 0.72636(12) 0.55181(12) 0.05100(9) 0.0625(5) Uani 0.387(5) 1 d D . P A 2
F1A F 0.6504(7) 0.6096(8) 0.0089(5) 0.0838(8) Uani 0.387(5) 1 d D . P A 2
F2A F 0.6546(7) 0.5549(8) 0.1158(5) 0.0838(8) Uani 0.387(5) 1 d D . P A 2
F3A F 0.8040(10) 0.5791(14) -0.0010(8) 0.0838(8) Uani 0.387(5) 1 d D . P A 2
F4A F 0.7270(9) 0.4591(6) 0.0556(6) 0.0838(8) Uani 0.387(5) 1 d D . P A 2
F5A F 0.7318(9) 0.6525(6) 0.0616(6) 0.0838(8) Uani 0.387(5) 1 d D . P A 2
F6A F 0.7977(8) 0.5142(8) 0.1066(6) 0.0838(8) Uani 0.387(5) 1 d D . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
F F 0.0171 0.0103 '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
N00Q Zn1 N00R 117.90(14) . . ?
N00Q Zn1 N00T 75.38(14) . . ?
N00Q Zn1 N011 75.03(14) . . ?
N00Q Zn1 N012 91.43(15) . . ?
N00R Zn1 N012 150.59(13) . . ?
N00T Zn1 N00R 86.28(14) . . ?
N00T Zn1 N011 149.64(14) . . ?
N00T Zn1 N012 100.13(15) . . ?
N00U Zn1 N00Q 165.96(15) . . ?
N00U Zn1 N00R 76.06(14) . . ?
N00U Zn1 N00T 108.63(14) . . ?
N00U Zn1 N011 101.73(14) . . ?
N00U Zn1 N012 74.69(15) . . ?
N011 Zn1 N00R 101.67(14) . . ?
N011 Zn1 N012 87.27(14) . . ?
N00P Zn2 N00S 168.25(14) . . ?
N00P Zn2 N00V 111.66(15) . . ?
N00P Zn2 N00W 75.49(14) . . ?
N00P Zn2 N00Y 98.40(14) . . ?
N00P Zn2 N00Z 75.49(14) . . ?
N00S Zn2 N00V 75.79(14) . . ?
N00S Zn2 N00W 114.56(14) . . ?
N00S Zn2 N00Y 74.56(14) . . ?
N00S Zn2 N00Z 94.74(14) . . ?
N00V Zn2 N00W 88.50(13) . . ?
N00V Zn2 N00Y 149.93(14) . . ?
N00V Zn2 N00Z 98.36(15) . . ?
N00Y Zn2 N00W 99.28(13) . . ?
N00Y Zn2 N00Z 88.96(14) . . ?
N00Z Zn2 N00W 150.68(13) . . ?
F7 P2 F8 89.7(2) . . ?
F7 P2 F11 90.6(2) . . ?
F7 P2 F12 89.0(2) . . ?
F9 P2 F7 90.9(2) . . ?
F9 P2 F8 89.93(19) . . ?
F9 P2 F10 90.7(2) . . ?
F9 P2 F11 90.5(2) . . ?
F9 P2 F12 179.8(2) . . ?
F10 P2 F7 178.2(2) . . ?
F10 P2 F8 89.53(18) . . ?
F10 P2 F11 90.2(2) . . ?
F10 P2 F12 89.4(2) . . ?
F11 P2 F8 179.5(2) . . ?
F12 P2 F8 89.84(17) . . ?
F12 P2 F11 89.74(18) . . ?
F14 P3 F13 89.75(18) . . ?
F15 P3 F13 90.05(17) . . ?
F15 P3 F14 90.47(18) . . ?
F15 P3 F16 90.00(17) . . ?
F15 P3 F17 179.52(19) . . ?
F15 P3 F18 90.72(18) . . ?
F16 P3 F13 90.20(17) . . ?
F16 P3 F14 179.53(18) . . ?
F17 P3 F13 89.47(16) . . ?
F17 P3 F14 89.58(16) . . ?
F17 P3 F16 89.95(16) . . ?
F18 P3 F13 179.2(2) . . ?
F18 P3 F14 90.25(18) . . ?
F18 P3 F16 89.80(17) . . ?
F18 P3 F17 89.76(16) . . ?
F19 P4 F20 90.52(18) . . ?
F19 P4 F21 90.18(17) . . ?
F19 P4 F22 178.97(19) . . ?
F19 P4 F23 90.44(18) . . ?
F19 P4 F24 91.34(18) . . ?
F20 P4 F21 89.61(18) . . ?
F20 P4 F22 89.52(17) . . ?
F21 P4 F22 88.79(17) . . ?
F23 P4 F20 178.91(19) . . ?
F23 P4 F21 89.88(17) . . ?
F23 P4 F22 89.52(18) . . ?
F24 P4 F20 89.57(19) . . ?
F24 P4 F21 178.28(18) . . ?
F24 P4 F22 89.69(18) . . ?
F24 P4 F23 90.92(19) . . ?
C01K O00J C03I 118.4(3) . . ?
C01T O00M C03M 118.3(4) . . ?
C01D N00P Zn2 119.4(3) . . ?
C025 N00P Zn2 120.2(3) . . ?
C025 N00P C01D 120.4(4) . . ?
C02K N00Q Zn1 119.9(3) . . ?
C02K N00Q C019 120.3(4) . . ?
C019 N00Q Zn1 119.8(3) . . ?
C01G N00R Zn1 128.3(3) . . ?
C01G N00R C01N 118.2(4) . . ?
C01N N00R Zn1 112.5(3) . . ?
C016 N00S Zn2 119.9(3) . . ?
C029 N00S Zn2 118.8(3) . . ?
C029 N00S C016 121.2(4) . . ?
C01F N00T Zn1 115.6(3) . . ?
C02F N00T Zn1 125.6(3) . . ?
C02F N00T C01F 118.8(4) . . ?
C01L N00U Zn1 119.2(3) . . ?
C01L N00U C02N 120.2(4) . . ?
C02N N00U Zn1 120.5(3) . . ?
C01W N00V Zn2 116.0(3) . . ?
C02H N00V Zn2 125.4(3) . . ?
C02H N00V C01W 118.0(4) . . ?
C01C N00W Zn2 129.4(3) . . ?
C020 N00W Zn2 112.4(3) . . ?
C020 N00W C01C 117.6(4) . . ?
C01A N00Y Zn2 115.7(3) . . ?
C02S N00Y Zn2 125.7(3) . . ?
C02S N00Y C01A 118.6(4) . . ?
C02I N00Z Zn2 126.6(3) . . ?
C02V N00Z Zn2 114.8(3) . . ?
C02V N00Z C02I 118.4(4) . . ?
C02M N011 Zn1 115.7(3) . . ?
C02Z N011 Zn1 126.0(3) . . ?
C02Z N011 C02M 118.0(4) . . ?
C02B N012 Zn1 113.8(3) . . ?
C02J N012 Zn1 128.4(3) . . ?
C02J N012 C02B 117.2(4) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C03X C1 H1A 109.5 . . ?
C03X C1 H1B 109.5 . . ?
C03X C1 H1C 109.5 . . ?
N00Y C01A C016 114.5(4) . . ?
N00Y C01A C024 122.2(4) . . ?
C024 C01A C016 123.3(4) . . ?
C01D C01B H01B 120.4 . . ?
C01D C01B C01J 119.2(4) . . ?
C01J C01B H01B 120.4 . . ?
N00W C01C C02A 117.0(4) . . ?
N00W C01C C02G 122.4(4) . . ?
C02G C01C C02A 120.6(4) . . ?
N00P C01D C01B 121.1(4) . . ?
N00P C01D C02V 115.3(4) . . ?
C01B C01D C02V 123.6(4) . . ?
C019 C01E H01E 120.6 . . ?
C019 C01E C028 118.9(4) . . ?
C028 C01E H01E 120.6 . . ?
N00T C01F C02R 121.3(4) . . ?
N00T C01F C019 115.2(4) . . ?
C02R C01F C019 123.5(4) . . ?
N00R C01G C01V 117.2(4) . . ?
N00R C01G C021 122.8(4) . . ?
C021 C01G C01V 119.9(4) . . ?
C01O C01H C01T 118.3(4) . . ?
C01O C01H C028 118.8(4) . . ?
C01T C01H C028 122.9(4) . . ?
C01S C01I C01Q 122.5(4) . . ?
C023 C01I C01Q 119.1(4) . . ?
C023 C01I C01S 118.3(4) . . ?
C01B C01J C02U 121.6(4) . . ?
C01U C01J C01B 117.9(4) . . ?
C01U C01J C02U 120.4(4) . . ?
O00J C01K C017 116.7(4) . . ?
O00J C01K C026 123.4(4) . . ?
C026 C01K C017 119.8(4) . . ?
N00U C01L C01N 115.6(4) . . ?
N00U C01L C023 121.6(4) . . ?
C023 C01L C01N 122.7(4) . . ?
C01V C01M H01M 120.0 . . ?
C014 C01M H01M 120.0 . . ?
C014 C01M C01V 120.0(4) . . ?
N00R C01N C01L 116.1(4) . . ?
N00R C01N C02E 122.2(4) . . ?
C02E C01N C01L 121.7(4) . . ?
C01H C01O H01O 119.1 . . ?
C01H C01O C01R 121.7(4) . . ?
C01R C01O H01O 119.1 . . ?
C015 C01P C017 120.1(4) . . ?
C015 C01P C027 117.5(4) . . ?
C027 C01P C017 122.2(4) . . ?
C022 C01Q C01I 119.4(4) . . ?
C032 C01Q C01I 121.4(4) . . ?
C032 C01Q C022 119.1(4) . . ?
C01O C01R H01R 120.0 . . ?
C02A C01R C01O 120.0(4) . . ?
C02A C01R H01R 120.0 . . ?
C01I C01S H01S 120.3 . . ?
C02N C01S C01I 119.4(5) . . ?
C02N C01S H01S 120.3 . . ?
O00M C01T C01H 116.0(4) . . ?
O00M C01T C02D 123.7(4) . . ?
C02D C01T C01H 120.3(4) . . ?
C01J C01U H01U 119.7 . . ?
C025 C01U C01J 120.5(4) . . ?
C025 C01U H01U 119.7 . . ?
C01M C01V C01G 121.8(4) . . ?
C01M C01V C026 120.3(4) . . ?
C026 C01V C01G 117.9(4) . . ?
N00V C01W C01Z 121.7(4) . . ?
N00V C01W C029 114.6(4) . . ?
C01Z C01W C029 123.7(4) . . ?
C024 C01X H01X 120.3 . . ?
C030 C01X H01X 120.3 . . ?
C030 C01X C024 119.3(5) . . ?
C02K C01Y H01Y 120.1 . . ?
C02K C01Y C028 119.8(4) . . ?
C028 C01Y H01Y 120.1 . . ?
C01W C01Z H01Z 120.4 . . ?
C035 C01Z C01W 119.2(4) . . ?
C035 C01Z H01Z 120.4 . . ?
C01R C02A C01C 120.7(4) . . ?
C01R C02A C02D 119.5(4) . . ?
C02D C02A C01C 119.7(4) . . ?
N012 C02B C02N 114.8(4) . . ?
N012 C02B C03A 122.3(4) . . ?
C03A C02B C02N 122.9(4) . . ?
C02W C02C H02C 120.6 . . ?
C02W C02C C020 118.8(4) . . ?
C020 C02C H02C 120.6 . . ?
C01T C02D C02A 120.1(4) . . ?
C01T C02D H02D 119.9 . . ?
C02A C02D H02D 119.9 . . ?
C01N C02E H02E 120.6 . . ?
C02X C02E C01N 118.7(4) . . ?
C02X C02E H02E 120.6 . . ?
N00T C02F H02F 118.4 . . ?
N00T C02F C02L 123.1(4) . . ?
C02L C02F H02F 118.4 . . ?
C01C C02G H02G 120.6 . . ?
C01C C02G C02W 118.8(5) . . ?
C02W C02G H02G 120.6 . . ?
N00V C02H H02H 118.5 . . ?
N00V C02H C038 122.9(4) . . ?
C038 C02H H02H 118.5 . . ?
N00Z C02I H02I 118.5 . . ?
N00Z C02I C02T 122.9(5) . . ?
C02T C02I H02I 118.5 . . ?
N012 C02J H02J 118.0 . . ?
N012 C02J C03H 124.1(5) . . ?
C03H C02J H02J 118.0 . . ?
N00Q C02K C01Y 121.2(4) . . ?
N00Q C02K C02M 114.3(4) . . ?
C01Y C02K C02M 124.4(4) . . ?
C02F C02L H02L 120.8 . . ?
C02F C02L C033 118.4(4) . . ?
C033 C02L H02L 120.8 . . ?
N011 C02M C02K 114.7(4) . . ?
N011 C02M C02Y 122.4(4) . . ?
C02Y C02M C02K 123.0(4) . . ?
N00U C02N C01S 121.0(4) . . ?
N00U C02N C02B 114.8(4) . . ?
C01S C02N C02B 124.2(4) . . ?
C03K C02O H02O 120.3 . . ?
C03K C02O C022 119.4(5) . . ?
C022 C02O H02O 120.3 . . ?
C02Q C02P H02P 120.7 . . ?
C02Q C02P C02Y 118.6(4) . . ?
C02Y C02P H02P 120.7 . . ?
C02P C02Q H02Q 120.4 . . ?
C02Z C02Q C02P 119.2(4) . . ?
C02Z C02Q H02Q 120.4 . . ?
C01F C02R H02R 120.4 . . ?
C01F C02R C033 119.1(4) . . ?
C033 C02R H02R 120.4 . . ?
N00Y C02S H02S 118.8 . . ?
N00Y C02S C030 122.5(4) . . ?
C030 C02S H02S 118.8 . . ?
C02I C02T H02T 121.0 . . ?
C02I C02T C03D 118.0(4) . . ?
C03D C02T H02T 121.0 . . ?
C03B C02U C01J 120.6(5) . . ?
C037 C02U C01J 120.4(4) . . ?
C037 C02U C03B 118.9(4) . . ?
N00Z C02V C01D 114.5(4) . . ?
N00Z C02V C031 122.3(4) . . ?
C031 C02V C01D 123.1(4) . . ?
C02C C02W C02G 119.6(4) . . ?
C02C C02W H02W 120.2 . . ?
C02G C02W H02W 120.2 . . ?
C02E C02X H02X 120.1 . . ?
C02E C02X C021 119.8(4) . . ?
C021 C02X H02X 120.1 . . ?
C02M C02Y C02P 119.0(4) . . ?
C02M C02Y H02Y 120.5 . . ?
C02P C02Y H02Y 120.5 . . ?
N011 C02Z C02Q 122.9(4) . . ?
N011 C02Z H02Z 118.6 . . ?
C02Q C02Z H02Z 118.6 . . ?
C02B C03A H03A 120.4 . . ?
C02B C03A C03J 119.2(5) . . ?
C03J C03A H03A 120.4 . . ?
C02U C03B H03B 119.9 . . ?
C03G C03B C02U 120.1(5) . . ?
C03G C03B H03B 119.9 . . ?
H03S C03C H03T 109.5 . . ?
H03S C03C H03U 109.5 . . ?
H03T C03C H03U 109.5 . . ?
C036 C03C H03S 109.5 . . ?
C036 C03C H03T 109.5 . . ?
C036 C03C H03U 109.5 . . ?
C02T C03D H03D 120.4 . . ?
C031 C03D C02T 119.3(5) . . ?
C031 C03D H03D 120.4 . . ?
C03K C03F H03F 120.1 . . ?
C03K C03F C032 119.7(5) . . ?
C032 C03F H03F 120.1 . . ?
C03B C03G H03G 120.0 . . ?
C03N C03G C03B 120.1(5) . . ?
C03N C03G H03G 120.0 . . ?
C02J C03H H03H 120.8 . . ?
C02J C03H C03J 118.4(5) . . ?
C03J C03H H03H 120.8 . . ?
O00J C03I H03C 109.5 . . ?
O00J C03I H03E 109.5 . . ?
O00J C03I H03I 109.5 . . ?
H03C C03I H03E 109.5 . . ?
H03C C03I H03I 109.5 . . ?
H03E C03I H03I 109.5 . . ?
C03A C03J C03H 118.7(5) . . ?
C03A C03J H03J 120.7 . . ?
C03H C03J H03J 120.7 . . ?
C02O C03K H03K 119.7 . . ?
C03F C03K C02O 120.7(5) . . ?
C03F C03K H03K 119.7 . . ?
O00M C03M H03L 109.5 . . ?
O00M C03M H03M 109.5 . . ?
O00M C03M H03N 109.5 . . ?
H03L C03M H03M 109.5 . . ?
H03L C03M H03N 109.5 . . ?
H03M C03M H03N 109.5 . . ?
C03G C03N H03O 119.8 . . ?
C039 C03N C03G 120.4(5) . . ?
C039 C03N H03O 119.8 . . ?
N03O C03P C043 177.4(10) . . ?
N03R C03Q C03U 176.3(9) . . ?
C03Q C03U H03P 109.5 . . ?
C03Q C03U H03Q 109.5 . . ?
C03Q C03U H03R 109.5 . . ?
H03P C03U H03Q 109.5 . . ?
H03P C03U H03R 109.5 . . ?
H03Q C03U H03R 109.5 . . ?
N03S C03X C1 177.0(11) . . ?
N03Z C03Y C040 178.3(10) . . ?
C01M C014 H014 119.4 . . ?
C01M C014 C017 121.2(4) . . ?
C017 C014 H014 119.4 . . ?
C01P C015 H015 119.8 . . ?
C016 C015 C01P 120.3(4) . . ?
C016 C015 H015 119.8 . . ?
N00S C016 C01A 115.1(4) . . ?
N00S C016 C015 120.3(4) . . ?
C015 C016 C01A 124.5(4) . . ?
C01K C017 C01P 122.1(4) . . ?
C014 C017 C01K 118.4(4) . . ?
C014 C017 C01P 119.5(4) . . ?
N00Q C019 C01E 121.7(4) . . ?
N00Q C019 C01F 113.8(4) . . ?
C01E C019 C01F 124.4(4) . . ?
N00W C020 C02C 122.8(4) . . ?
N00W C020 C025 116.3(4) . . ?
C02C C020 C025 120.9(4) . . ?
C01G C021 C02X 118.3(4) . . ?
C01G C021 H021 120.9 . . ?
C02X C021 H021 120.9 . . ?
C01Q C022 H022 119.7 . . ?
C02O C022 C01Q 120.7(5) . . ?
C02O C022 H022 119.7 . . ?
C01I C023 H023 120.3 . . ?
C01L C023 C01I 119.5(4) . . ?
C01L C023 H023 120.3 . . ?
C01A C024 C01X 118.9(4) . . ?
C01A C024 H024 120.6 . . ?
C01X C024 H024 120.6 . . ?
N00P C025 C01U 120.8(4) . . ?
N00P C025 C020 115.5(4) . . ?
C01U C025 C020 123.7(4) . . ?
C01K C026 H026 119.9 . . ?
C01V C026 C01K 120.2(4) . . ?
C01V C026 H026 119.9 . . ?
C01P C027 H027 120.5 . . ?
C029 C027 C01P 119.1(4) . . ?
C029 C027 H027 120.5 . . ?
C01E C028 C01H 122.7(4) . . ?
C01Y C028 C01E 118.0(4) . . ?
C01Y C028 C01H 119.1(4) . . ?
N00S C029 C01W 114.5(4) . . ?
N00S C029 C027 121.6(4) . . ?
C027 C029 C01W 123.8(4) . . ?
C01X C030 C02S 118.5(4) . . ?
C01X C030 H030 120.7 . . ?
C02S C030 H030 120.7 . . ?
C02V C031 C03D 119.1(4) . . ?
C02V C031 H031 120.5 . . ?
C03D C031 H031 120.5 . . ?
C01Q C032 C03F 120.4(5) . . ?
C01Q C032 H032 119.8 . . ?
C03F C032 H032 119.8 . . ?
C02L C033 C02R 119.2(5) . . ?
C02L C033 H033 120.4 . . ?
C02R C033 H033 120.4 . . ?
C01Z C035 H035 120.2 . . ?
C038 C035 C01Z 119.6(5) . . ?
C038 C035 H035 120.2 . . ?
N018 C036 C03C 179.3(6) . . ?
C02U C037 H037 119.6 . . ?
C02U C037 C039 120.7(5) . . ?
C039 C037 H037 119.6 . . ?
C02H C038 H038 120.7 . . ?
C035 C038 C02H 118.5(5) . . ?
C035 C038 H038 120.7 . . ?
C03N C039 C037 119.7(5) . . ?
C03N C039 H039 120.1 . . ?
C037 C039 H039 120.1 . . ?
C03Y C040 H04G 109.5 . . ?
C03Y C040 H04H 109.5 . . ?
C03Y C040 H04I 109.5 . . ?
H04G C040 H04H 109.5 . . ?
H04G C040 H04I 109.5 . . ?
H04H C040 H04I 109.5 . . ?
N03W C041 C042 178.3(10) . . ?
C041 C042 H04D 109.5 . . ?
C041 C042 H04E 109.5 . . ?
C041 C042 H04F 109.5 . . ?
H04D C042 H04E 109.5 . . ?
H04D C042 H04F 109.5 . . ?
H04E C042 H04F 109.5 . . ?
C03P C043 H04A 109.5 . . ?
C03P C043 H04B 109.5 . . ?
C03P C043 H04C 109.5 . . ?
H04A C043 H04B 109.5 . . ?
H04A C043 H04C 109.5 . . ?
H04B C043 H04C 109.5 . . ?
F2 P1 F1 87.1(4) . . ?
F3 P1 F1 88.1(4) . . ?
F3 P1 F2 92.7(4) . . ?
F3 P1 F5 176.9(4) . . ?
F3 P1 F6 89.8(5) . . ?
F4 P1 F1 176.8(4) . . ?
F4 P1 F2 94.0(4) . . ?
F4 P1 F3 94.8(4) . . ?
F4 P1 F5 88.3(4) . . ?
F4 P1 F6 93.2(6) . . ?
F5 P1 F1 88.8(4) . . ?
F5 P1 F2 87.4(4) . . ?
F6 P1 F1 85.5(6) . . ?
F6 P1 F2 172.1(6) . . ?
F6 P1 F5 89.7(5) . . ?
F1A P1A F2A 88.4(6) . . ?
F1A P1A F3A 95.0(8) . . ?
F1A P1A F5A 82.5(6) . . ?
F1A P1A F6A 163.2(7) . . ?
F2A P1A F5A 80.0(6) . . ?
F2A P1A F6A 81.4(6) . . ?
F3A P1A F2A 156.8(10) . . ?
F3A P1A F5A 77.7(9) . . ?
F3A P1A F6A 89.4(8) . . ?
F4A P1A F1A 107.4(7) . . ?
F4A P1A F2A 93.4(6) . . ?
F4A P1A F3A 107.3(9) . . ?
F4A P1A F5A 168.1(6) . . ?
F4A P1A F6A 86.6(6) . . ?
F6A P1A F5A 82.7(6) . . ?
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 N00Q 2.092(4) . ?
Zn1 N00R 2.234(4) . ?
Zn1 N00T 2.175(4) . ?
Zn1 N00U 2.072(4) . ?
Zn1 N011 2.186(4) . ?
Zn1 N012 2.248(4) . ?
Zn2 N00P 2.069(4) . ?
Zn2 N00S 2.098(4) . ?
Zn2 N00V 2.146(4) . ?
Zn2 N00W 2.269(4) . ?
Zn2 N00Y 2.216(4) . ?
Zn2 N00Z 2.219(4) . ?
P2 F7 1.586(4) . ?
P2 F8 1.605(3) . ?
P2 F9 1.583(4) . ?
P2 F10 1.584(3) . ?
P2 F11 1.594(3) . ?
P2 F12 1.593(3) . ?
P3 F13 1.612(3) . ?
P3 F14 1.606(3) . ?
P3 F15 1.595(3) . ?
P3 F16 1.602(3) . ?
P3 F17 1.600(3) . ?
P3 F18 1.597(3) . ?
P4 F19 1.587(3) . ?
P4 F20 1.600(3) . ?
P4 F21 1.605(3) . ?
P4 F22 1.616(3) . ?
P4 F23 1.597(3) . ?
P4 F24 1.593(3) . ?
O00J C01K 1.352(5) . ?
O00J C03I 1.429(5) . ?
O00M C01T 1.365(5) . ?
O00M C03M 1.428(6) . ?
N00P C01D 1.349(6) . ?
N00P C025 1.339(5) . ?
N00Q C02K 1.335(5) . ?
N00Q C019 1.344(6) . ?
N00R C01G 1.346(6) . ?
N00R C01N 1.351(5) . ?
N00S C016 1.337(6) . ?
N00S C029 1.327(6) . ?
N00T C01F 1.357(6) . ?
N00T C02F 1.331(6) . ?
N00U C01L 1.333(6) . ?
N00U C02N 1.347(6) . ?
N00V C01W 1.355(5) . ?
N00V C02H 1.347(6) . ?
N00W C01C 1.358(6) . ?
N00W C020 1.354(5) . ?
N00Y C01A 1.349(6) . ?
N00Y C02S 1.341(6) . ?
N00Z C02I 1.351(6) . ?
N00Z C02V 1.343(6) . ?
N03O C03P 1.151(11) . ?
N03R C03Q 1.118(8) . ?
N03S C03X 1.119(9) . ?
N03W C041 1.113(10) . ?
N03Z C03Y 1.119(12) . ?
N011 C02M 1.350(5) . ?
N011 C02Z 1.346(6) . ?
N012 C02B 1.355(6) . ?
N012 C02J 1.341(6) . ?
N018 C036 1.144(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C03X 1.436(11) . ?
C01A C016 1.488(6) . ?
C01A C024 1.383(7) . ?
C01B H01B 0.9500 . ?
C01B C01D 1.395(6) . ?
C01B C01J 1.401(6) . ?
C01C C02A 1.490(6) . ?
C01C C02G 1.383(6) . ?
C01D C02V 1.493(6) . ?
C01E H01E 0.9500 . ?
C01E C019 1.386(6) . ?
C01E C028 1.403(6) . ?
C01F C02R 1.383(6) . ?
C01F C019 1.491(6) . ?
C01G C01V 1.493(6) . ?
C01G C021 1.383(6) . ?
C01H C01O 1.384(6) . ?
C01H C01T 1.403(6) . ?
C01H C028 1.488(6) . ?
C01I C01Q 1.482(6) . ?
C01I C01S 1.398(7) . ?
C01I C023 1.388(7) . ?
C01J C01U 1.388(6) . ?
C01J C02U 1.479(6) . ?
C01K C017 1.416(6) . ?
C01K C026 1.393(6) . ?
C01L C01N 1.481(6) . ?
C01L C023 1.385(6) . ?
C01M H01M 0.9500 . ?
C01M C01V 1.383(6) . ?
C01M C014 1.379(6) . ?
C01N C02E 1.394(6) . ?
C01O H01O 0.9500 . ?
C01O C01R 1.389(6) . ?
C01P C015 1.398(6) . ?
C01P C017 1.486(6) . ?
C01P C027 1.405(6) . ?
C01Q C022 1.392(7) . ?
C01Q C032 1.385(7) . ?
C01R H01R 0.9500 . ?
C01R C02A 1.376(6) . ?
C01S H01S 0.9500 . ?
C01S C02N 1.388(6) . ?
C01T C02D 1.395(6) . ?
C01U H01U 0.9500 . ?
C01U C025 1.385(6) . ?
C01V C026 1.386(6) . ?
C01W C01Z 1.382(6) . ?
C01W C029 1.490(6) . ?
C01X H01X 0.9500 . ?
C01X C024 1.390(6) . ?
C01X C030 1.381(7) . ?
C01Y H01Y 0.9500 . ?
C01Y C02K 1.383(6) . ?
C01Y C028 1.399(6) . ?
C01Z H01Z 0.9500 . ?
C01Z C035 1.377(7) . ?
C02A C02D 1.401(6) . ?
C02B C02N 1.489(6) . ?
C02B C03A 1.382(7) . ?
C02C H02C 0.9500 . ?
C02C C02W 1.376(7) . ?
C02C C020 1.382(6) . ?
C02D H02D 0.9500 . ?
C02E H02E 0.9500 . ?
C02E C02X 1.373(7) . ?
C02F H02F 0.9500 . ?
C02F C02L 1.380(7) . ?
C02G H02G 0.9500 . ?
C02G C02W 1.386(6) . ?
C02H H02H 0.9500 . ?
C02H C038 1.377(7) . ?
C02I H02I 0.9500 . ?
C02I C02T 1.378(7) . ?
C02J H02J 0.9500 . ?
C02J C03H 1.369(8) . ?
C02K C02M 1.492(6) . ?
C02L H02L 0.9500 . ?
C02L C033 1.382(7) . ?
C02M C02Y 1.381(6) . ?
C02O H02O 0.9500 . ?
C02O C03K 1.381(8) . ?
C02O C022 1.390(7) . ?
C02P H02P 0.9500 . ?
C02P C02Q 1.384(7) . ?
C02P C02Y 1.394(7) . ?
C02Q H02Q 0.9500 . ?
C02Q C02Z 1.373(7) . ?
C02R H02R 0.9500 . ?
C02R C033 1.391(6) . ?
C02S H02S 0.9500 . ?
C02S C030 1.394(7) . ?
C02T H02T 0.9500 . ?
C02T C03D 1.393(7) . ?
C02U C03B 1.401(7) . ?
C02U C037 1.391(7) . ?
C02V C031 1.375(7) . ?
C02W H02W 0.9500 . ?
C02X H02X 0.9500 . ?
C02X C021 1.392(6) . ?
C02Y H02Y 0.9500 . ?
C02Z H02Z 0.9500 . ?
C03A H03A 0.9500 . ?
C03A C03J 1.388(7) . ?
C03B H03B 0.9500 . ?
C03B C03G 1.393(7) . ?
C03C H03S 0.9800 . ?
C03C H03T 0.9800 . ?
C03C H03U 0.9800 . ?
C03C C036 1.454(7) . ?
C03D H03D 0.9500 . ?
C03D C031 1.388(7) . ?
C03F H03F 0.9500 . ?
C03F C03K 1.381(8) . ?
C03F C032 1.391(7) . ?
C03G H03G 0.9500 . ?
C03G C03N 1.386(8) . ?
C03H H03H 0.9500 . ?
C03H C03J 1.388(8) . ?
C03I H03C 0.9800 . ?
C03I H03E 0.9800 . ?
C03I H03I 0.9800 . ?
C03J H03J 0.9500 . ?
C03K H03K 0.9500 . ?
C03M H03L 0.9800 . ?
C03M H03M 0.9800 . ?
C03M H03N 0.9800 . ?
C03N H03O 0.9500 . ?
C03N C039 1.377(8) . ?
C03P C043 1.449(13) . ?
C03Q C03U 1.445(9) . ?
C03U H03P 0.9800 . ?
C03U H03Q 0.9800 . ?
C03U H03R 0.9800 . ?
C03Y C040 1.435(12) . ?
C014 H014 0.9500 . ?
C014 C017 1.396(6) . ?
C015 H015 0.9500 . ?
C015 C016 1.389(6) . ?
C020 C025 1.481(6) . ?
C021 H021 0.9500 . ?
C022 H022 0.9500 . ?
C023 H023 0.9500 . ?
C024 H024 0.9500 . ?
C026 H026 0.9500 . ?
C027 H027 0.9500 . ?
C027 C029 1.388(6) . ?
C030 H030 0.9500 . ?
C031 H031 0.9500 . ?
C032 H032 0.9500 . ?
C033 H033 0.9500 . ?
C035 H035 0.9500 . ?
C035 C038 1.376(7) . ?
C037 H037 0.9500 . ?
C037 C039 1.396(7) . ?
C038 H038 0.9500 . ?
C039 H039 0.9500 . ?
C040 H04G 0.9800 . ?
C040 H04H 0.9800 . ?
C040 H04I 0.9800 . ?
C041 C042 1.446(11) . ?
C042 H04D 0.9800 . ?
C042 H04E 0.9800 . ?
C042 H04F 0.9800 . ?
C043 H04A 0.9800 . ?
C043 H04B 0.9800 . ?
C043 H04C 0.9800 . ?
P1 F1 1.628(7) . ?
P1 F2 1.602(6) . ?
P1 F3 1.559(7) . ?
P1 F4 1.523(6) . ?
P1 F5 1.602(7) . ?
P1 F6 1.593(8) . ?
P1A F1A 1.550(8) . ?
P1A F2A 1.640(9) . ?
P1A F3A 1.557(10) . ?
P1A F4A 1.449(9) . ?
P1A F5A 1.702(9) . ?
P1A F6A 1.645(9) . ?
