#------------------------------------------------------------------------------
#$Date: 2023-04-04 13:18:31 +0300 (Tue, 04 Apr 2023) $
#$Revision: 282339 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/63/7246380.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_7246380
loop_
_publ_author_name
'Delledonne, Andrea'
'Orlandini, Martina'
'Terenziani, Francesca'
'Mazzeo, Paolo Pio'
'Bacchi, Alessia'
'Carlucci, Lucia'
'Comotti, Angiolina'
'Perego, Jacopo'
'Pelagatti, Paolo'
_publ_section_title
;
 Luminescence properties of mixed-ligand MOFs containing fluorene
 scaffolds functionalized with isonicotinoyl arms
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2085
_journal_page_last               2095
_journal_paper_doi               10.1039/D3CE00087G
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C64 H43 N5 O15 Zn3, 0.5(C3 H7 N O)'
_chemical_formula_sum            'C65.5 H46.5 N5.5 O15.5 Zn3'
_chemical_formula_weight         1354.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-10-16
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-10-24 deposited with the CCDC.	2023-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.08(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.28(6)
_cell_length_b                   17.76(3)
_cell_length_c                   19.21(3)
_cell_measurement_reflns_used    461452
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.893
_cell_measurement_theta_min      2.186
_cell_volume                     10682(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'abstract diffractometer'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.1433
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            461452
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.893
_diffrn_reflns_theta_min         2.186
_exptl_absorpt_coefficient_mu    0.710
_exptl_crystal_density_diffrn    0.842
_exptl_crystal_description       prism
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         6.238
_refine_diff_density_min         -1.769
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         30230
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1675
_refine_ls_R_factor_gt           0.1013
_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)+(0.1725P)²+36.3370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2967
_refine_ls_wR_factor_ref         0.3684
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13635
_reflns_number_total             30230
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00087g2.cif
_cod_data_source_block           PUM310
_cod_depositor_comments
'Adding full bibliography for 7246378--7246380.cif.'
_cod_original_cell_volume        10685(31)
_cod_original_formula_sum        'C65.50 H46.50 N5.50 O15.50 Zn3'
_cod_database_code               7246380
_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.
;
_exptl_absorpt_special_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C42-C40
 1.55 with sigma of 0.02
 C27-C29 \\sim C27A-C29A
 with sigma of 0.04
 C26-C27 \\sim C26A-C27A
 with sigma of 0.02
 C26-C31 \\sim C26A-C31A
 with sigma of 0.02
 C29-C33 \\sim C29A-C33A
 with sigma of 0.04
 C27-C28 \\sim C27A-C28A
 with sigma of 0.02
 N25-C26 \\sim N25-C26A
 with sigma of 0.02
 C28-H28 \\sim C28A-H28A
 with sigma of 0.02
 C28-C29 \\sim C28A-C29A
 with sigma of 0.02
 C32-C30 \\sim C32A-C30A
 with sigma of 0.02
 C28-C30 \\sim C28A-C30A
 with sigma of 0.04
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 C29-C34 \\sim C29A-C34A
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C30-C33 \\sim C30A-C33A
 with sigma of 0.04
 C31-H31 \\sim C31A-H31A
 with sigma of 0.02
 C32-H32B \\sim C32A-H32D
 with sigma of 0.02
 C37-C33 \\sim C37A-C33A
 with sigma of 0.04
 C38-C36 \\sim C38A-C36A
 with sigma of 0.04
 C37-C38 \\sim C37A-C38A
 with sigma of 0.02
 C37-C36 \\sim C37A-C36A
 with sigma of 0.02
 C33-C35 \\sim C33A-C35A
 with sigma of 0.04
 C34-C36 \\sim C34A-C36A
 with sigma of 0.04
 N39-C37 \\sim N39-C37A
 with sigma of 0.02
 C32-H32A \\sim C32A-H32C
 with sigma of 0.02
 C32-C33 \\sim C32A-C33A
 with sigma of 0.02
 C38-C33 \\sim C38A-C33A
 with sigma of 0.02
 C27-H28 \\sim C27A-H28A
 with sigma of 0.04
 C27-C31 \\sim C27A-C31A
 with sigma of 0.04
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C28-C34 \\sim C28A-C34A
 with sigma of 0.04
 C34-C35 \\sim C34A-C35A
 with sigma of 0.02
 C35-H35 \\sim C35A-H35A
 with sigma of 0.02
 H28-C29 \\sim H28A-C29A
 with sigma of 0.04
 C35-C36 \\sim C35A-C36A
 with sigma of 0.02
 C29-C31 \\sim C29A-C31A
 with sigma of 0.04
 C29-C35 \\sim C29A-C35A
 with sigma of 0.04
 N25-C27 \\sim N25-C27A
 with sigma of 0.04
 C30-H31 \\sim C30A-H31A
 with sigma of 0.04
 N25-C31 \\sim N25-C31A
 with sigma of 0.04
 C30-C34 \\sim C30A-C34A
 with sigma of 0.04
 N39-C38 \\sim N39-C38A
 with sigma of 0.04
 N39-C36 \\sim N39-C36A
 with sigma of 0.04
 C32-C29 \\sim C32A-C29A
 with sigma of 0.04
 C32-C31 \\sim C32A-C31A
 with sigma of 0.04
 C32-C38 \\sim C32A-C38A
 with sigma of 0.04
 C32-C34 \\sim C32A-C34A
 with sigma of 0.04
 C37-H38 \\sim C37A-H38A
 with sigma of 0.04
 C37-C35 \\sim C37A-C35A
 with sigma of 0.04
 C38-C34 \\sim C38A-C34A
 with sigma of 0.04
 H32A-H32B \\sim H32C-H32D
 with sigma of 0.04
 H32A-C30 \\sim H32C-C30A
 with sigma of 0.04
 H32A-C33 \\sim H32C-C33A
 with sigma of 0.04
 H38-C33 \\sim H38A-C33A
 with sigma of 0.04
 H32B-C30 \\sim H32D-C30A
 with sigma of 0.04
 C34-H35 \\sim C34A-H35A
 with sigma of 0.04
 H32B-C33 \\sim H32D-C33A
 with sigma of 0.04
 H35-C36 \\sim H35A-C36A
 with sigma of 0.04
 C26-C28 \\sim C26A-C28A
 with sigma of 0.04
 C26-C30 \\sim C26A-C30A
 with sigma of 0.04
 C38-H38 \\sim C38A-H38A
 with sigma of 0.02
 C26-H31 \\sim C26A-H31A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C26) = Uanis(C27) = Uanis(C29) = Uanis(C30) = Uanis(C31) = Uanis(C28)
Uanis(C26) = Uanis(C27) = Uanis(C28) = Uanis(C31) = Uanis(C30) = Uanis(C29) =
Uanis(C34) = Uanis(C33) = Uanis(C32) = Uanis(C35) = Uanis(C36) = Uanis(C37) =
Uanis(C38)
Uanis(O1G) = Uanis(N3G) = Uanis(C2G)
Uanis(N45) = Uanis(C44) = Uanis(C43) = Uanis(C42) = Uanis(C47) = Uanis(C46)
Uanis(O1G) = Uanis(C2G) = Uanis(N3G) = Uanis(C4G) = Uanis(C5G)
Uanis(O41) = Uanis(C40) = Uanis(N39) = Uanis(N25) = Uanis(C23) = Uanis(O24)
Uanis(C32) = Uanis(C26) = Uanis(C27) = Uanis(C28) = Uanis(C29) = Uanis(C30) =
Uanis(C31) = Uanis(C37) = Uanis(C38) = Uanis(C33) = Uanis(C34) = Uanis(C35) =
Uanis(C36) = Uanis(C32A) = Uanis(C26A) = Uanis(C27A) = Uanis(C28A) =
Uanis(C29A) = Uanis(C30A) = Uanis(C31A) = Uanis(C37A) = Uanis(C38A) =
Uanis(C33A) = Uanis(C34A) = Uanis(C35A) = Uanis(C36A) = Uanis(N17) = Uanis(N45)
= Uanis(C46) = Uanis(C47) = Uanis(C42) = Uanis(C43) = Uanis(C44) = Uanis(O24) =
Uanis(C22) = Uanis(C21) = Uanis(C20) = Uanis(C18) = Uanis(C23) = Uanis(C19) =
Uanis(N25) = Uanis(O41) = Uanis(N39) = Uanis(C40)
Uanis(N17) = Uanis(N45) = Uanis(C46) = Uanis(C47) = Uanis(C42) = Uanis(C43) =
Uanis(C44) = Uanis(O24) = Uanis(C22) = Uanis(C21) = Uanis(C20) = Uanis(C18) =
Uanis(C23) = Uanis(C19) = Uanis(N25) = Uanis(O41) = Uanis(N39) = Uanis(C40) =
Uanis(C32) = Uanis(C26) = Uanis(C27) = Uanis(C28) = Uanis(C29) = Uanis(C30) =
Uanis(C31) = Uanis(C37) = Uanis(C38) = Uanis(C33) = Uanis(C34) = Uanis(C35) =
Uanis(C36) = Uanis(C32A) = Uanis(C26A) = Uanis(C27A) = Uanis(C28A) =
Uanis(C29A) = Uanis(C30A) = Uanis(C31A) = Uanis(C37A) = Uanis(C38A) =
Uanis(C33A) = Uanis(C34A) = Uanis(C35A) = Uanis(C36A)
4. Others
 Sof(H25A)=Sof(H39A)=Sof(C32A)=Sof(H32C)=Sof(H32D)=Sof(C26A)=Sof(C27A)=
 Sof(H27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(C30A)=Sof(C31A)=Sof(H31A)=
 Sof(C37A)=Sof(C38A)=Sof(H38A)=Sof(C33A)=Sof(C34A)=Sof(C35A)=Sof(H35A)=
 Sof(C36A)=Sof(H36A)=1-FVAR(1)
 Sof(H25)=Sof(H39)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C26)=Sof(C27)=Sof(H27)=
 Sof(C28)=Sof(H28)=Sof(C29)=Sof(C30)=Sof(C31)=Sof(H31)=Sof(C37)=Sof(C38)=
 Sof(H38)=Sof(C33)=Sof(C34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36)=FVAR(1)
 Fixed Sof: N3G(0.5) C4G(0.5) H4GA(0.5) H4GB(0.5) H4GC(0.5) O1G(0.5) C2G(0.5)
 H2G(0.5) C5G(0.5) H5GA(0.5) H5GB(0.5) H5GC(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C32A(H32C,H32D)
5.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C19(H19), C21(H21), C22(H22), C13(H13), C68(H68), C46(H46),
 C47(H47), C43(H43), C44(H44), C56(H56), C11(H11), C5(H5), C10(H10), C57(H57),
 C74(H74), C8(H8), C9(H9), C60(H60), C76(H76), C58(H58), C73(H73), C82(H82),
 C52(H52), C72(H72), C53(H53), C71(H71), N25(H25), N25(H25A), N39(H39),
 N39(H39A), C27(H27), C28(H28), C31(H31), C38(H38), C35(H35), C36(H36),
 C2G(H2G), C27A(H27A), C28A(H28A), C31A(H31A), C38A(H38A), C35A(H35A),
 C36A(H36A)
5.c Fitted hexagon refined as free rotating group:
 N17(C18,C19,C20,C21,C22), N45(C46,C47,C42,C43,C44), C26(C27,C28,C29,C30,C31),
 C37(C38,C33,C34,C35,C36), C26A(C27A,C28A,C29A,C30A,C31A), C37A(C38A,C33A,C34A,
 C35A,C36A)
5.d Idealised Me refined as rotating group:
 C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C4G(H4GA,H4GB,H4GC), C5G(H5GA,H5GB,
 H5GC)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 -0.45317(2) 0.50107(3) 0.00985(2) 0.01920(13) Uani 1 1 d . . . . .
Zn3 Zn 0.39129(2) 0.50118(3) 0.25631(3) 0.02378(15) Uani 1 1 d . . . . .
Zn2 Zn 0.29763(2) 0.49876(3) 0.23832(3) 0.02637(15) Uani 1 1 d . . . . .
O16 O -0.53286(13) 0.0732(2) -0.4257(2) 0.0388(9) Uani 1 1 d . . . . .
O3 O -0.53766(14) 0.4123(2) -0.0738(2) 0.0416(10) Uani 1 1 d . . . . .
O64 O 0.37860(14) 0.4130(2) 0.1874(2) 0.0416(9) Uani 1 1 d . . . . .
O1 O -0.46716(13) 0.4150(2) -0.0614(2) 0.0397(9) Uani 1 1 d . . . . .
O15 O -0.46231(13) 0.0729(2) -0.4141(2) 0.0409(9) Uani 1 1 d . . . . .
O49 O 0.37362(15) 0.5731(2) 0.1725(2) 0.0458(10) Uani 1 1 d . . . . .
O80 O 0.38190(15) 0.5892(2) 0.3203(2) 0.0464(10) Uani 1 1 d . . . . .
O63 O 0.38439(15) 0.4301(2) 0.3355(2) 0.0477(11) Uani 1 1 d . . . . .
O66 O 0.30794(14) 0.4129(3) 0.1735(2) 0.0507(11) Uani 1 1 d . . . . .
O81 O 0.45364(14) 0.5068(2) 0.2709(3) 0.0479(10) Uani 1 1 d . . . . .
O79 O 0.31118(15) 0.5837(2) 0.3105(2) 0.0527(12) Uani 1 1 d . . . . .
O48 O 0.30338(16) 0.5738(3) 0.1608(2) 0.0556(12) Uani 1 1 d . . . . .
O62 O 0.31337(15) 0.4270(3) 0.3221(2) 0.0516(11) Uani 1 1 d . . . . .
C12 C -0.49004(18) 0.1512(3) -0.3379(3) 0.0317(11) Uani 1 1 d . . . . .
N17 N -0.38840(15) 0.4951(5) 0.0325(4) 0.1477(12) Uani 1 1 d G . . . .
C18 C -0.3656(2) 0.4581(6) 0.0936(4) 0.1477(12) Uani 1 1 d G . . . .
H18 H -0.3799 0.4381 0.1266 0.177 Uiso 1 1 calc R U . . .
C19 C -0.3215(2) 0.4505(6) 0.1059(4) 0.1477(12) Uani 1 1 d G . . . .
H19 H -0.3061 0.4254 0.1472 0.177 Uiso 1 1 calc R U . . .
C20 C -0.30031(15) 0.4799(6) 0.0572(4) 0.1477(12) Uani 1 1 d G . . . .
C21 C -0.3231(2) 0.5170(6) -0.0039(4) 0.1477(12) Uani 1 1 d G . . . .
H21 H -0.3088 0.5369 -0.0369 0.177 Uiso 1 1 calc R U . . .
C22 C -0.3672(2) 0.5245(5) -0.0162(4) 0.1477(12) Uani 1 1 d G . . . .
H22 H -0.3826 0.5496 -0.0575 0.177 Uiso 1 1 calc R U . . .
C13 C -0.52079(17) 0.1599(3) -0.3003(3) 0.0304(11) Uani 1 1 d . . . . .
H13 H -0.5454 0.1297 -0.3119 0.036 Uiso 1 1 calc R U . . .
N83 N 0.51869(19) 0.5614(3) 0.3097(3) 0.0561(14) Uani 1 1 d . . . . .
C2 C -0.50377(18) 0.3897(3) -0.0871(3) 0.0295(11) Uani 1 1 d . . . . .
C4 C -0.50740(17) 0.3265(3) -0.1404(3) 0.0304(11) Uani 1 1 d . . . . .
C65 C 0.3418(2) 0.3895(3) 0.1606(3) 0.0349(12) Uani 1 1 d . . . . .
C14 C -0.49573(19) 0.0941(3) -0.3975(2) 0.0295(11) Uani 1 1 d . . . . .
C68 C 0.37153(19) 0.3035(3) 0.0823(3) 0.0393(13) Uani 1 1 d . . . . .
H68 H 0.3987 0.3226 0.1046 0.047 Uiso 1 1 calc R U . . .
C7 C -0.51619(17) 0.2131(3) -0.2447(3) 0.0305(11) Uani 1 1 d . . . . .
C75 C 0.3568(2) 0.1457(3) -0.0858(3) 0.0379(13) Uani 1 1 d . . . . .
N45 N 0.23404(14) 0.4902(5) 0.2135(4) 0.1477(12) Uani 1 1 d G . . . .
C46 C 0.2129(2) 0.4959(6) 0.1414(4) 0.1477(12) Uani 1 1 d G . . . .
H46 H 0.2286 0.5029 0.1066 0.177 Uiso 1 1 calc R U . . .
C47 C 0.1687(2) 0.4912(6) 0.1208(3) 0.1477(12) Uani 1 1 d G . . . .
H47 H 0.1544 0.4950 0.0720 0.177 Uiso 1 1 calc R U . . .
C42 C 0.14546(14) 0.4808(6) 0.1722(4) 0.1477(12) Uani 1 1 d DG . . . .
C43 C 0.1666(2) 0.4751(6) 0.2443(4) 0.1477(12) Uani 1 1 d G . . . .
H43 H 0.1509 0.4681 0.2791 0.177 Uiso 1 1 calc R U . . .
C44 C 0.2108(2) 0.4798(6) 0.2649(3) 0.1477(12) Uani 1 1 d G . . . .
H44 H 0.2251 0.4760 0.3137 0.177 Uiso 1 1 calc R U . . .
C67 C 0.3373(2) 0.3279(3) 0.1045(3) 0.0394(13) Uani 1 1 d . . . . .
C51 C 0.3315(2) 0.6507(3) 0.0847(3) 0.0432(14) Uani 1 1 d . . . . .
C69 C 0.36782(19) 0.2500(3) 0.0265(3) 0.0384(13) Uani 1 1 d . . . . .
C61 C 0.3477(2) 0.8909(3) -0.1639(3) 0.0381(13) Uani 1 1 d . . . . .
C50 C 0.3365(2) 0.5946(3) 0.1439(3) 0.0390(13) Uani 1 1 d . . . . .
C6 C -0.47940(18) 0.2601(3) -0.2302(3) 0.0321(11) Uani 1 1 d . . . . .
C55 C 0.36149(19) 0.7221(3) 0.0008(3) 0.0364(12) Uani 1 1 d . . . . .
C56 C 0.3657(2) 0.6697(3) 0.0577(3) 0.0367(12) Uani 1 1 d . . . . .
H56 H 0.3925 0.6477 0.0774 0.044 Uiso 1 1 calc R U . . .
C11 C -0.4535(2) 0.1968(3) -0.3225(3) 0.0437(15) Uani 1 1 d . . . . .
H11 H -0.4325 0.1905 -0.3482 0.052 Uiso 1 1 calc R U . . .
C59 C 0.3518(2) 0.8312(3) -0.1071(3) 0.0395(13) Uani 1 1 d . . . . .
C5 C -0.47571(19) 0.3170(3) -0.1769(3) 0.0354(12) Uani 1 1 d . . . . .
H5 H -0.4515 0.3483 -0.1663 0.042 Uiso 1 1 calc R U . . .
C10 C -0.4485(2) 0.2507(3) -0.2698(3) 0.0434(15) Uani 1 1 d . . . . .
H10 H -0.4242 0.2816 -0.2601 0.052 Uiso 1 1 calc R U . . .
C57 C 0.3958(2) 0.7425(3) -0.0281(3) 0.0442(14) Uani 1 1 d . . . . .
H57 H 0.4224 0.7189 -0.0108 0.053 Uiso 1 1 calc R U . . .
C78 C 0.3507(2) 0.0922(3) -0.1481(3) 0.0389(13) Uani 1 1 d . . . . .
C74 C 0.3976(2) 0.1736(3) -0.0531(3) 0.0444(14) Uani 1 1 d . . . . .
H74 H 0.4215 0.1569 -0.0687 0.053 Uiso 1 1 calc R U . . .
C8 C -0.54724(19) 0.2237(3) -0.2048(3) 0.0423(14) Uani 1 1 d . . . . .
H8 H -0.5711 0.1916 -0.2127 0.051 Uiso 1 1 calc R U . . .
C9 C -0.54317(19) 0.2795(3) -0.1553(3) 0.0409(14) Uani 1 1 d . . . . .
H9 H -0.5647 0.2866 -0.1307 0.049 Uiso 1 1 calc R U . . .
C60 C 0.3171(2) 0.8106(3) -0.0809(3) 0.0466(15) Uani 1 1 d . . . . .
H60 H 0.2904 0.8331 -0.1003 0.056 Uiso 1 1 calc R U . . .
C76 C 0.3219(2) 0.1692(4) -0.0621(3) 0.0516(17) Uani 1 1 d . . . . .
H76 H 0.2948 0.1496 -0.0837 0.062 Uiso 1 1 calc R U . . .
C58 C 0.3917(2) 0.7954(3) -0.0802(3) 0.0455(15) Uani 1 1 d . . . . .
H58 H 0.4152 0.8082 -0.0984 0.055 Uiso 1 1 calc R U . . .
C73 C 0.4027(2) 0.2243(3) 0.0007(3) 0.0450(14) Uani 1 1 d . . . . .
H73 H 0.4301 0.2429 0.0215 0.054 Uiso 1 1 calc R U . . .
C84 C 0.5364(3) 0.5187(5) 0.2574(4) 0.069(2) Uani 1 1 d . . . . .
H84A H 0.5136 0.5067 0.2157 0.103 Uiso 1 1 calc R U . . .
H84B H 0.5493 0.4725 0.2794 0.103 Uiso 1 1 calc R U . . .
H84C H 0.5578 0.5489 0.2428 0.103 Uiso 1 1 calc R U . . .
C82 C 0.4783(3) 0.5529(4) 0.3087(4) 0.0568(18) Uani 1 1 d . . . . .
H82 H 0.4670 0.5840 0.3391 0.068 Uiso 1 1 calc R U . . .
C52 C 0.2910(2) 0.6844(5) 0.0556(4) 0.067(2) Uani 1 1 d . . . . .
H52 H 0.2676 0.6713 0.0742 0.081 Uiso 1 1 calc R U . . .
C54 C 0.3207(2) 0.7570(4) -0.0263(3) 0.0486(16) Uani 1 1 d . . . . .
C77 C 0.3263(2) 0.2223(4) -0.0057(3) 0.0480(16) Uani 1 1 d . . . . .
C72 C 0.2964(2) 0.2990(4) 0.0731(4) 0.0586(19) Uani 1 1 d . . . . .
H72 H 0.2727 0.3154 0.0894 0.070 Uiso 1 1 calc R U . . .
O24 O -0.2364(2) 0.4935(6) 0.0186(5) 0.1477(12) Uani 1 1 d . . . . .
C53 C 0.2858(2) 0.7347(4) 0.0023(4) 0.064(2) Uani 1 1 d . . . . .
H53 H 0.2586 0.7557 -0.0166 0.076 Uiso 1 1 calc R U . . .
C23 C -0.2522(4) 0.4793(10) 0.0697(7) 0.1477(12) Uani 1 1 d . . . . .
C71 C 0.2910(2) 0.2477(5) 0.0194(4) 0.070(2) Uani 1 1 d . . . . .
H71 H 0.2636 0.2287 -0.0014 0.084 Uiso 1 1 calc R U . . .
C85 C 0.5447(3) 0.6168(5) 0.3564(5) 0.095(3) Uani 1 1 d . . . . .
H85A H 0.5501 0.6592 0.3280 0.142 Uiso 1 1 calc R U . . .
H85B H 0.5717 0.5942 0.3808 0.142 Uiso 1 1 calc R U . . .
H85C H 0.5298 0.6341 0.3916 0.142 Uiso 1 1 calc R U . . .
N25 N -0.2303(3) 0.4612(8) 0.1299(5) 0.1477(12) Uani 1 1 d D . . . .
H25 H -0.2436 0.4345 0.1555 0.177 Uiso 0.518(6) 1 calc R U P A 1
H25A H -0.2399 0.4654 0.1683 0.177 Uiso 0.482(6) 1 calc R U P A 2
O41 O 0.0777(2) 0.4965(6) 0.0995(5) 0.1477(12) Uani 1 1 d . . . . .
N39 N 0.0787(3) 0.4545(8) 0.2091(5) 0.1477(12) Uani 1 1 d D . . . .
H39 H 0.0941 0.4215 0.2374 0.177 Uiso 0.518(6) 1 calc R U P A 1
H39A H 0.0918 0.4543 0.2544 0.177 Uiso 0.482(6) 1 calc R U P A 2
C40 C 0.0974(3) 0.4821(10) 0.1613(7) 0.1477(12) Uani 1 1 d D . . . .
C32 C -0.0761(4) 0.5101(15) 0.1259(14) 0.1477(12) Uani 0.518(6) 1 d D . P A 1
H32A H -0.0769 0.5038 0.0749 0.177 Uiso 0.518(6) 1 calc DR U P A 1
H32B H -0.0775 0.5642 0.1354 0.177 Uiso 0.518(6) 1 calc DR U P A 1
C26 C -0.1836(3) 0.4785(12) 0.1659(8) 0.1477(12) Uani 0.518(6) 1 d DG . P A 1
C27 C -0.1671(3) 0.4494(13) 0.2342(7) 0.1477(12) Uani 0.518(6) 1 d DG . P A 1
H27 H -0.1851 0.4418 0.2654 0.177 Uiso 0.518(6) 1 calc R U P A 1
C28 C -0.1239(4) 0.4316(13) 0.2564(7) 0.1477(12) Uani 0.518(6) 1 d DG . P A 1
H28 H -0.1128 0.4119 0.3026 0.177 Uiso 0.518(6) 1 calc DR U P A 1
C29 C -0.0973(3) 0.4428(12) 0.2103(8) 0.1477(12) Uani 0.518(6) 1 d DG . P A 1
C30 C -0.1139(3) 0.4719(12) 0.1420(8) 0.1477(12) Uani 0.518(6) 1 d DG . P A 1
C31 C -0.1570(4) 0.4897(12) 0.1198(7) 0.1477(12) Uani 0.518(6) 1 d DG . P A 1
H31 H -0.1682 0.5094 0.0736 0.177 Uiso 0.518(6) 1 calc DR U P A 1
C37 C 0.0357(2) 0.4689(12) 0.2247(8) 0.1477(12) Uani 0.518(6) 1 d DG . P A 1
C38 C 0.0038(4) 0.4930(12) 0.1664(8) 0.1477(12) Uani 0.518(6) 1 d DG . P A 1
H38 H 0.0112 0.5166 0.1273 0.177 Uiso 0.518(6) 1 calc DR U P A 1
C33 C -0.0389(3) 0.4821(12) 0.1660(8) 0.1477(12) Uani 0.518(6) 1 d DG . P A 1
C34 C -0.0497(2) 0.4472(13) 0.2238(9) 0.1477(12) Uani 0.518(6) 1 d DG . P A 1
C35 C -0.0179(4) 0.4232(13) 0.2821(8) 0.1477(12) Uani 0.518(6) 1 d DG . P A 1
H35 H -0.0253 0.3995 0.3212 0.177 Uiso 0.518(6) 1 calc DR U P A 1
C36 C 0.0248(3) 0.4340(13) 0.2825(7) 0.1477(12) Uani 0.518(6) 1 d DG . P A 1
H36 H 0.0463 0.4177 0.3219 0.177 Uiso 0.518(6) 1 calc R U P A 1
N3G N 0.3107(7) 0.6534(18) 0.7107(12) 0.159(5) Uani 0.5 1 d . . P . .
C4G C 0.3251(9) 0.701(2) 0.7345(15) 0.159(5) Uani 0.5 1 d . . P B 2
H4GA H 0.3035 0.7384 0.7362 0.239 Uiso 0.5 1 calc R U P B 2
H4GB H 0.3443 0.7203 0.7070 0.239 Uiso 0.5 1 calc R U P B 2
H4GC H 0.3411 0.6893 0.7829 0.239 Uiso 0.5 1 calc R U P B 2
O1G O 0.2598(5) 0.6043(13) 0.7497(9) 0.159(5) Uani 0.5 1 d . . P . .
C2G C 0.2854(9) 0.603(2) 0.7157(14) 0.159(5) Uani 0.5 1 d . . P B 1
H2G H 0.2867 0.5585 0.6896 0.191 Uiso 0.5 1 calc R U P B 1
C5G C 0.3476(8) 0.6349(19) 0.6797(14) 0.159(5) Uani 0.5 1 d . . P B 1
H5GA H 0.3566 0.6798 0.6588 0.239 Uiso 0.5 1 calc R U P B 1
H5GB H 0.3391 0.5967 0.6429 0.239 Uiso 0.5 1 calc R U P B 1
H5GC H 0.3711 0.6161 0.7173 0.239 Uiso 0.5 1 calc R U P B 1
C32A C -0.0778(5) 0.4671(19) 0.0816(14) 0.1477(12) Uani 0.482(6) 1 d D . P A 2
H32C H -0.0788 0.4448 0.0346 0.11(7) Uiso 0.482(6) 1 calc DR . P A 2
H32D H -0.0786 0.5219 0.0758 0.6(6) Uiso 0.482(6) 1 calc DR . P A 2
C26A C -0.1853(3) 0.4309(12) 0.1326(9) 0.1477(12) Uani 0.482(6) 1 d DG . P A 2
C27A C -0.1674(4) 0.3837(12) 0.1898(9) 0.1477(12) Uani 0.482(6) 1 d DG . P A 2
H27A H -0.1846 0.3637 0.2184 0.177 Uiso 0.482(6) 1 calc R U P A 2
C28A C -0.1242(4) 0.3661(12) 0.2045(9) 0.1477(12) Uani 0.482(6) 1 d DG . P A 2
H28A H -0.1121 0.3342 0.2432 0.21(12) Uiso 0.482(6) 1 calc DR . P A 2
C29A C -0.0989(3) 0.3957(13) 0.1622(10) 0.1477(12) Uani 0.482(6) 1 d DG . P A 2
C30A C -0.1167(3) 0.4429(12) 0.1051(9) 0.1477(12) Uani 0.482(6) 1 d DG . P A 2
C31A C -0.1600(4) 0.4605(12) 0.0903(8) 0.1477(12) Uani 0.482(6) 1 d DG . P A 2
H31A H -0.1720 0.4924 0.0516 0.19(12) Uiso 0.482(6) 1 calc DR . P A 2
C37A C 0.0341(3) 0.4231(12) 0.1838(9) 0.1477(12) Uani 0.482(6) 1 d DG . P A 2
C38A C 0.0032(4) 0.4606(11) 0.1324(9) 0.1477(12) Uani 0.482(6) 1 d DG . P A 2
H38A H 0.0114 0.4946 0.1009 0.09(6) Uiso 0.482(6) 1 calc DR . P A 2
C33A C -0.0399(3) 0.4477(12) 0.1278(9) 0.1477(12) Uani 0.482(6) 1 d DG . P A 2
C34A C -0.0521(3) 0.3974(13) 0.1745(10) 0.1477(12) Uani 0.482(6) 1 d DG . P A 2
C35A C -0.0212(4) 0.3599(12) 0.2259(9) 0.1477(12) Uani 0.482(6) 1 d DG . P A 2
H35A H -0.0294 0.3259 0.2575 0.14(8) Uiso 0.482(6) 1 calc DR . P A 2
C36A C 0.0219(3) 0.3728(11) 0.2305(9) 0.1477(12) Uani 0.482(6) 1 d DG . P A 2
H36A H 0.0428 0.3474 0.2653 0.177 Uiso 0.482(6) 1 calc R U 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'
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'
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
O16 Zn1 Zn1 83.33(12) 2_454 3_465 ?
O16 Zn1 O3 88.1(2) 2_454 3_465 ?
O16 Zn1 O1 88.2(2) 2_454 . ?
O16 Zn1 O15 159.46(17) 2_454 4_566 ?
O16 Zn1 N17 102.8(2) 2_454 . ?
O3 Zn1 Zn1 78.02(13) 3_465 3_465 ?
O3 Zn1 O15 89.2(2) 3_465 4_566 ?
O1 Zn1 Zn1 81.44(12) . 3_465 ?
O1 Zn1 O3 159.41(18) . 3_465 ?
O1 Zn1 O15 87.2(2) . 4_566 ?
O1 Zn1 N17 98.9(3) . . ?
O15 Zn1 Zn1 76.19(12) 4_566 3_465 ?
N17 Zn1 Zn1 173.8(2) . 3_465 ?
N17 Zn1 O3 101.7(3) . 3_465 ?
N17 Zn1 O15 97.7(3) . 4_566 ?
O64 Zn3 Zn2 82.77(13) . . ?
O64 Zn3 O80 160.40(19) . . ?
O64 Zn3 O63 88.1(2) . . ?
O49 Zn3 Zn2 80.47(14) . . ?
O49 Zn3 O64 89.7(2) . . ?
O49 Zn3 O80 86.7(2) . . ?
O49 Zn3 O63 157.9(2) . . ?
O80 Zn3 Zn2 77.63(14) . . ?
O63 Zn3 Zn2 77.48(14) . . ?
O63 Zn3 O80 88.1(2) . . ?
O81 Zn3 Zn2 177.46(13) . . ?
O81 Zn3 O64 99.76(18) . . ?
O81 Zn3 O49 99.29(19) . . ?
O81 Zn3 O80 99.84(19) . . ?
O81 Zn3 O63 102.72(19) . . ?
O66 Zn2 Zn3 76.64(13) . . ?
O79 Zn2 Zn3 82.22(14) . . ?
O79 Zn2 O66 158.79(19) . . ?
O79 Zn2 O48 88.3(2) . . ?
O48 Zn2 Zn3 78.69(14) . . ?
O48 Zn2 O66 89.2(2) . . ?
O62 Zn2 Zn3 82.19(14) . . ?
O62 Zn2 O66 88.2(2) . . ?
O62 Zn2 O79 87.3(2) . . ?
O62 Zn2 O48 160.8(2) . . ?
N45 Zn2 Zn3 172.2(2) . . ?
N45 Zn2 O66 96.2(3) . . ?
N45 Zn2 O79 105.0(3) . . ?
N45 Zn2 O48 98.4(3) . . ?
N45 Zn2 O62 100.8(3) . . ?
C14 O16 Zn1 122.6(3) . 2_444 ?
C2 O3 Zn1 129.0(3) . 3_465 ?
C65 O64 Zn3 123.3(4) . . ?
C2 O1 Zn1 124.8(3) . . ?
C14 O15 Zn1 131.2(4) . 4_565 ?
C50 O49 Zn3 126.6(4) . . ?
C61 O80 Zn3 128.3(4) 4_576 . ?
C78 O63 Zn3 129.6(4) 4_566 . ?
C65 O66 Zn2 130.4(4) . . ?
C82 O81 Zn3 127.2(5) . . ?
C61 O79 Zn2 124.6(4) 4_576 . ?
C50 O48 Zn2 128.3(4) . . ?
C78 O62 Zn2 124.4(4) 4_566 . ?
C13 C12 C14 120.4(5) . . ?
C13 C12 C11 120.2(4) . . ?
C11 C12 C14 119.4(5) . . ?
C18 N17 Zn1 120.8(4) . . ?
C18 N17 C22 120.0 . . ?
C22 N17 Zn1 119.0(4) . . ?
N17 C18 H18 120.0 . . ?
C19 C18 N17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 C23 123.0(7) . . ?
C21 C20 C23 116.8(7) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
N17 C22 H22 120.0 . . ?
C21 C22 N17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C7 121.3(5) . . ?
C7 C13 H13 119.4 . . ?
C82 N83 C84 118.6(6) . . ?
C82 N83 C85 120.8(7) . . ?
C85 N83 C84 120.4(7) . . ?
O3 C2 C4 116.8(5) . . ?
O1 C2 O3 126.7(5) . . ?
O1 C2 C4 116.5(5) . . ?
C5 C4 C2 119.4(5) . . ?
C5 C4 C9 120.0(5) . . ?
C9 C4 C2 120.6(5) . . ?
O64 C65 O66 126.8(5) . . ?
O64 C65 C67 116.8(5) . . ?
O66 C65 C67 116.4(5) . . ?
O16 C14 O15 126.6(5) . . ?
O16 C14 C12 117.2(5) . . ?
O15 C14 C12 116.2(5) . . ?
C67 C68 H68 119.0 . . ?
C67 C68 C69 122.0(5) . . ?
C69 C68 H68 119.0 . . ?
C13 C7 C6 118.2(5) . . ?
C13 C7 C8 122.9(5) . . ?
C8 C7 C6 118.9(4) . . ?
C74 C75 C78 120.2(5) . . ?
C76 C75 C78 119.7(6) . . ?
C76 C75 C74 120.0(5) . . ?
C46 N45 Zn2 117.3(4) . . ?
C46 N45 C44 120.0 . . ?
C44 N45 Zn2 122.7(4) . . ?
N45 C46 H46 120.0 . . ?
C47 C46 N45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C42 C47 C46 120.0 . . ?
C42 C47 H47 120.0 . . ?
C47 C42 C40 127.6(7) . . ?
C43 C42 C47 120.0 . . ?
C43 C42 C40 112.1(7) . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
N45 C44 H44 120.0 . . ?
C43 C44 N45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C68 C67 C65 120.8(5) . . ?
C68 C67 C72 120.2(5) . . ?
C72 C67 C65 118.9(5) . . ?
C56 C51 C50 120.5(6) . . ?
C56 C51 C52 119.7(5) . . ?
C52 C51 C50 119.9(6) . . ?
C68 C69 C77 117.3(5) . . ?
C73 C69 C68 123.7(5) . . ?
C73 C69 C77 118.9(5) . . ?
O80 C61 C59 116.3(5) 4_575 . ?
O79 C61 O80 126.9(5) 4_575 4_575 ?
O79 C61 C59 116.8(5) 4_575 . ?
O49 C50 C51 116.9(5) . . ?
O48 C50 O49 125.9(5) . . ?
O48 C50 C51 117.2(6) . . ?
C7 C6 C5 118.5(5) . . ?
C10 C6 C7 119.6(5) . . ?
C10 C6 C5 121.9(5) . . ?
C56 C55 C54 118.1(5) . . ?
C57 C55 C56 122.6(5) . . ?
C57 C55 C54 119.2(5) . . ?
C51 C56 C55 121.3(6) . . ?
C51 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0(5) . . ?
C10 C11 H11 120.0 . . ?
C60 C59 C61 120.8(5) . . ?
C60 C59 C58 119.5(5) . . ?
C58 C59 C61 119.7(5) . . ?
C4 C5 C6 120.6(5) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C6 C10 H10 119.7 . . ?
C11 C10 C6 120.7(5) . . ?
C11 C10 H10 119.7 . . ?
C55 C57 H57 119.1 . . ?
C58 C57 C55 121.8(6) . . ?
C58 C57 H57 119.1 . . ?
O63 C78 C75 116.3(6) 4_565 . ?
O62 C78 O63 126.3(5) 4_565 4_565 ?
O62 C78 C75 117.4(5) 4_565 . ?
C75 C74 H74 120.0 . . ?
C73 C74 C75 120.1(6) . . ?
C73 C74 H74 120.0 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.1(5) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 H9 119.5 . . ?
C8 C9 C4 120.9(5) . . ?
C8 C9 H9 119.5 . . ?
C59 C60 H60 119.2 . . ?
C59 C60 C54 121.6(6) . . ?
C54 C60 H60 119.2 . . ?
C75 C76 H76 119.5 . . ?
C75 C76 C77 121.0(6) . . ?
C77 C76 H76 119.5 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 C59 119.9(6) . . ?
C57 C58 H58 120.0 . . ?
C69 C73 H73 119.1 . . ?
C74 C73 C69 121.8(6) . . ?
C74 C73 H73 119.1 . . ?
N83 C84 H84A 109.5 . . ?
N83 C84 H84B 109.5 . . ?
N83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O81 C82 N83 125.4(7) . . ?
O81 C82 H82 117.3 . . ?
N83 C82 H82 117.3 . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 120.9(6) . . ?
C53 C52 H52 119.5 . . ?
C60 C54 C55 117.9(5) . . ?
C60 C54 C53 123.2(6) . . ?
C53 C54 C55 118.9(5) . . ?
C76 C77 C69 118.2(6) . . ?
C71 C77 C69 119.6(5) . . ?
C71 C77 C76 122.2(6) . . ?
C67 C72 H72 119.9 . . ?
C71 C72 C67 120.1(6) . . ?
C71 C72 H72 119.9 . . ?
C52 C53 C54 121.0(6) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
O24 C23 C20 118.5(11) . . ?
O24 C23 N25 122.7(11) . . ?
N25 C23 C20 118.7(11) . . ?
C77 C71 H71 119.7 . . ?
C72 C71 C77 120.6(6) . . ?
C72 C71 H71 119.7 . . ?
N83 C85 H85A 109.5 . . ?
N83 C85 H85B 109.5 . . ?
N83 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C23 N25 H25 114.9 . . ?
C23 N25 H25A 121.9 . . ?
C23 N25 C26 130.1(12) . . ?
C23 N25 C26A 116.2(12) . . ?
C26 N25 H25 114.9 . . ?
C26A N25 H25A 121.9 . . ?
C40 N39 H39 113.7 . . ?
C40 N39 H39A 120.7 . . ?
C40 N39 C37 132.5(12) . . ?
C40 N39 C37A 118.6(11) . . ?
C37 N39 H39 113.7 . . ?
C37A N39 H39A 120.7 . . ?
O41 C40 C42 113.9(10) . . ?
O41 C40 N39 122.6(10) . . ?
N39 C40 C42 121.8(11) . . ?
H32A C32 H32B 107.9 . . ?
C30 C32 H32A 109.2 . . ?
C30 C32 H32B 109.2 . . ?
C33 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
C33 C32 C30 111.8(16) . . ?
C27 C26 N25 117.6(9) . . ?
C27 C26 C31 120.0 . . ?
C31 C26 N25 115.7(9) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 C34 131.6(10) . . ?
C30 C29 C34 106.7(9) . . ?
C29 C30 C32 102.6(11) . . ?
C31 C30 C32 129.9(12) . . ?
C31 C30 C29 120.0 . . ?
C26 C31 H31 120.0 . . ?
C30 C31 C26 120.0 . . ?
C30 C31 H31 120.0 . . ?
C38 C37 N39 115.3(9) . . ?
C38 C37 C36 120.0 . . ?
C36 C37 N39 120.4(10) . . ?
C37 C38 H38 120.0 . . ?
C33 C38 C37 120.0 . . ?
C33 C38 H38 120.0 . . ?
C32 C33 C38 133.9(12) . . ?
C32 C33 C34 104.9(12) . . ?
C38 C33 C34 120.0 . . ?
C33 C34 C29 109.4(9) . . ?
C35 C34 C29 130.6(9) . . ?
C35 C34 C33 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C2G N3G C5G 119(3) . . ?
N3G C4G H4GA 109.5 . . ?
N3G C4G H4GB 109.5 . . ?
N3G C4G H4GC 109.5 . . ?
H4GA C4G H4GB 109.5 . . ?
H4GA C4G H4GC 109.5 . . ?
H4GB C4G H4GC 109.5 . . ?
N3G C2G H2G 116.7 . . ?
O1G C2G N3G 127(4) . . ?
O1G C2G H2G 116.7 . . ?
N3G C5G H5GA 109.5 . . ?
N3G C5G H5GB 109.5 . . ?
N3G C5G H5GC 109.5 . . ?
H5GA C5G H5GB 109.5 . . ?
H5GA C5G H5GC 109.5 . . ?
H5GB C5G H5GC 109.5 . . ?
H32C C32A H32D 107.6 . . ?
C30A C32A H32C 108.6 . . ?
C30A C32A H32D 108.6 . . ?
C33A C32A H32C 108.6 . . ?
C33A C32A H32D 108.6 . . ?
C33A C32A C30A 114.7(16) . . ?
C27A C26A N25 116.5(10) . . ?
C27A C26A C31A 120.0 . . ?
C31A C26A N25 122.2(10) . . ?
C26A C27A H27A 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A C27A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C28A C29A C34A 129.9(10) . . ?
C30A C29A C28A 120.0 . . ?
C30A C29A C34A 109.1(10) . . ?
C29A C30A C32A 101.1(11) . . ?
C29A C30A C31A 120.0 . . ?
C31A C30A C32A 138.5(11) . . ?
C26A C31A H31A 120.0 . . ?
C30A C31A C26A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C38A C37A N39 120.9(10) . . ?
C38A C37A C36A 120.0 . . ?
C36A C37A N39 115.3(10) . . ?
C37A C38A H38A 120.0 . . ?
C33A C38A C37A 120.0 . . ?
C33A C38A H38A 120.0 . . ?
C32A C33A C38A 136.3(12) . . ?
C32A C33A C34A 103.3(12) . . ?
C38A C33A C34A 120.0 . . ?
C33A C34A C29A 110.5(10) . . ?
C35A C34A C29A 129.4(10) . . ?
C35A C34A C33A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C35A C36A C37A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Zn1 2.955(6) 3_465 ?
Zn1 O16 2.026(4) 2_454 ?
Zn1 O3 2.036(4) 3_465 ?
Zn1 O1 2.029(4) . ?
Zn1 O15 2.040(4) 4_566 ?
Zn1 N17 2.032(6) . ?
Zn3 Zn2 2.959(6) . ?
Zn3 O64 2.027(4) . ?
Zn3 O49 2.026(4) . ?
Zn3 O80 2.056(4) . ?
Zn3 O63 2.031(4) . ?
Zn3 O81 1.966(6) . ?
Zn2 O66 2.046(5) . ?
Zn2 O79 2.024(4) . ?
Zn2 O48 2.040(4) . ?
Zn2 O62 2.019(5) . ?
Zn2 N45 1.997(6) . ?
O16 Zn1 2.026(4) 2_444 ?
O16 C14 1.246(7) . ?
O3 Zn1 2.036(4) 3_465 ?
O3 C2 1.248(7) . ?
O64 C65 1.247(7) . ?
O1 C2 1.248(7) . ?
O15 Zn1 2.040(4) 4_565 ?
O15 C14 1.255(7) . ?
O49 C50 1.251(7) . ?
O80 C61 1.267(7) 4_576 ?
O63 C78 1.266(7) 4_566 ?
O66 C65 1.249(7) . ?
O81 C82 1.245(8) . ?
O79 C61 1.245(7) 4_576 ?
O48 C50 1.247(7) . ?
O62 C78 1.250(7) 4_566 ?
C12 C13 1.371(7) . ?
C12 C14 1.506(6) . ?
C12 C11 1.401(8) . ?
N17 C18 1.3900 . ?
N17 C22 1.3900 . ?
C18 H18 0.9400 . ?
C18 C19 1.3900 . ?
C19 H19 0.9400 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C20 C23 1.513(12) . ?
C21 H21 0.9400 . ?
C21 C22 1.3900 . ?
C22 H22 0.9400 . ?
C13 H13 0.9400 . ?
C13 C7 1.407(6) . ?
N83 C84 1.480(9) . ?
N83 C82 1.307(9) . ?
N83 C85 1.454(9) . ?
C2 C4 1.506(6) . ?
C4 C5 1.383(7) . ?
C4 C9 1.396(8) . ?
C65 C67 1.519(7) . ?
C68 H68 0.9400 . ?
C68 C67 1.349(8) . ?
C68 C69 1.417(7) . ?
C7 C6 1.422(8) . ?
C7 C8 1.415(7) . ?
C75 C78 1.505(7) . ?
C75 C74 1.406(9) . ?
C75 C76 1.376(8) . ?
N45 C46 1.3900 . ?
N45 C44 1.3900 . ?
C46 H46 0.9400 . ?
C46 C47 1.3900 . ?
C47 H47 0.9400 . ?
C47 C42 1.3900 . ?
C42 C43 1.3900 . ?
C42 C40 1.516(11) . ?
C43 H43 0.9400 . ?
C43 C44 1.3900 . ?
C44 H44 0.9400 . ?
C67 C72 1.409(9) . ?
C51 C50 1.491(7) . ?
C51 C56 1.370(8) . ?
C51 C52 1.424(9) . ?
C69 C73 1.410(8) . ?
C69 C77 1.419(8) . ?
C61 O80 1.266(7) 4_575 ?
C61 O79 1.245(7) 4_575 ?
C61 C59 1.503(7) . ?
C6 C5 1.424(7) . ?
C6 C10 1.402(8) . ?
C55 C56 1.416(7) . ?
C55 C57 1.402(8) . ?
C55 C54 1.434(8) . ?
C56 H56 0.9400 . ?
C11 H11 0.9400 . ?
C11 C10 1.374(7) . ?
C59 C60 1.385(8) . ?
C59 C58 1.416(8) . ?
C5 H5 0.9400 . ?
C10 H10 0.9400 . ?
C57 H57 0.9400 . ?
C57 C58 1.354(7) . ?
C78 O63 1.266(7) 4_565 ?
C78 O62 1.249(7) 4_565 ?
C74 H74 0.9400 . ?
C74 C73 1.350(8) . ?
C8 H8 0.9400 . ?
C8 C9 1.359(7) . ?
C9 H9 0.9400 . ?
C60 H60 0.9400 . ?
C60 C54 1.401(7) . ?
C76 H76 0.9400 . ?
C76 C77 1.418(8) . ?
C58 H58 0.9400 . ?
C73 H73 0.9400 . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 H84C 0.9700 . ?
C82 H82 0.9400 . ?
C52 H52 0.9400 . ?
C52 C53 1.339(9) . ?
C54 C53 1.426(8) . ?
C77 C71 1.415(9) . ?
C72 H72 0.9400 . ?
C72 C71 1.357(9) . ?
O24 C23 1.237(14) . ?
C53 H53 0.9400 . ?
C23 N25 1.242(14) . ?
C71 H71 0.9400 . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 H85C 0.9700 . ?
N25 H25 0.8700 . ?
N25 H25A 0.8700 . ?
N25 C26 1.528(13) . ?
N25 C26A 1.537(13) . ?
O41 C40 1.230(14) . ?
N39 H39 0.8700 . ?
N39 H39A 0.8700 . ?
N39 C40 1.308(14) . ?
N39 C37 1.513(12) . ?
N39 C37A 1.512(13) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 C30 1.494(17) . ?
C32 C33 1.353(17) . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 H27 0.9400 . ?
C27 C28 1.3900 . ?
C28 H28 0.9400 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C29 C34 1.497(11) . ?
C30 C31 1.3900 . ?
C31 H31 0.9400 . ?
C37 C38 1.3900 . ?
C37 C36 1.3900 . ?
C38 H38 0.9400 . ?
C38 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 H35 0.9400 . ?
C35 C36 1.3900 . ?
C36 H36 0.9400 . ?
N3G C4G 1.02(4) . ?
N3G C2G 1.24(3) . ?
N3G C5G 1.49(3) . ?
C4G H4GA 0.9700 . ?
C4G H4GB 0.9700 . ?
C4G H4GC 0.9700 . ?
O1G C2G 1.17(3) . ?
C2G H2G 0.9400 . ?
C5G H5GA 0.9700 . ?
C5G H5GB 0.9700 . ?
C5G H5GC 0.9700 . ?
C32A H32C 0.9800 . ?
C32A H32D 0.9800 . ?
C32A C30A 1.498(17) . ?
C32A C33A 1.369(17) . ?
C26A C27A 1.3900 . ?
C26A C31A 1.3900 . ?
C27A H27A 0.9400 . ?
C27A C28A 1.3900 . ?
C28A H28A 0.9400 . ?
C28A C29A 1.3900 . ?
C29A C30A 1.3900 . ?
C29A C34A 1.472(11) . ?
C30A C31A 1.3900 . ?
C31A H31A 0.9400 . ?
C37A C38A 1.3900 . ?
C37A C36A 1.3900 . ?
C38A H38A 0.9400 . ?
C38A C33A 1.3900 . ?
C33A C34A 1.3900 . ?
C34A C35A 1.3900 . ?
C35A H35A 0.9400 . ?
C35A C36A 1.3900 . ?
C36A H36A 0.9400 . ?
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 O16 C14 O15 -2.5(8) 2_444 . . . ?
Zn1 O16 C14 C12 176.7(3) 2_444 . . . ?
Zn1 O3 C2 O1 2.4(8) 3_465 . . . ?
Zn1 O3 C2 C4 -176.5(3) 3_465 . . . ?
Zn1 O1 C2 O3 -0.1(8) . . . . ?
Zn1 O1 C2 C4 178.8(3) . . . . ?
Zn1 O15 C14 O16 0.0(8) 4_565 . . . ?
Zn1 O15 C14 C12 -179.2(3) 4_565 . . . ?
Zn1 N17 C18 C19 176.0(7) . . . . ?
Zn1 N17 C22 C21 -176.1(6) . . . . ?
Zn3 O64 C65 O66 -3.4(8) . . . . ?
Zn3 O64 C65 C67 174.3(4) . . . . ?
Zn3 O49 C50 O48 -2.3(9) . . . . ?
Zn3 O49 C50 C51 177.3(4) . . . . ?
Zn3 O81 C82 N83 -170.3(5) . . . . ?
Zn2 O66 C65 O64 2.5(9) . . . . ?
Zn2 O66 C65 C67 -175.2(4) . . . . ?
Zn2 O48 C50 O49 -0.4(9) . . . . ?
Zn2 O48 C50 C51 -180.0(4) . . . . ?
Zn2 N45 C46 C47 -179.3(6) . . . . ?
Zn2 N45 C44 C43 179.3(7) . . . . ?
O3 C2 C4 C5 156.7(5) . . . . ?
O3 C2 C4 C9 -20.8(8) . . . . ?
O64 C65 C67 C68 -3.7(8) . . . . ?
O64 C65 C67 C72 179.5(6) . . . . ?
O1 C2 C4 C5 -22.4(7) . . . . ?
O1 C2 C4 C9 160.2(5) . . . . ?
O80 C61 C59 C60 173.8(6) 4_575 . . . ?
O80 C61 C59 C58 -6.5(8) 4_575 . . . ?
O66 C65 C67 C68 174.2(6) . . . . ?
O66 C65 C67 C72 -2.6(8) . . . . ?
O79 C61 C59 C60 -5.1(9) 4_575 . . . ?
O79 C61 C59 C58 174.6(6) 4_575 . . . ?
C12 C13 C7 C6 2.5(8) . . . . ?
C12 C13 C7 C8 179.9(6) . . . . ?
C12 C11 C10 C6 0.9(10) . . . . ?
N17 C18 C19 C20 0.0 . . . . ?
C18 N17 C22 C21 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C18 C19 C20 C23 175.0(12) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C19 C20 C23 O24 166.6(12) . . . . ?
C19 C20 C23 N25 -10(2) . . . . ?
C20 C21 C22 N17 0.0 . . . . ?
C20 C23 N25 C26 -158.1(14) . . . . ?
C20 C23 N25 C26A 156.3(14) . . . . ?
C21 C20 C23 O24 -18.2(19) . . . . ?
C21 C20 C23 N25 165.2(13) . . . . ?
C22 N17 C18 C19 0.0 . . . . ?
C13 C12 C14 O16 21.9(7) . . . . ?
C13 C12 C14 O15 -158.8(5) . . . . ?
C13 C12 C11 C10 -0.3(9) . . . . ?
C13 C7 C6 C5 176.4(5) . . . . ?
C13 C7 C6 C10 -1.8(8) . . . . ?
C13 C7 C8 C9 -174.9(6) . . . . ?
C2 C4 C5 C6 -176.8(5) . . . . ?
C2 C4 C9 C8 178.1(6) . . . . ?
C65 C67 C72 C71 175.4(7) . . . . ?
C14 C12 C13 C7 -179.7(5) . . . . ?
C14 C12 C11 C10 178.1(6) . . . . ?
C68 C67 C72 C71 -1.3(11) . . . . ?
C68 C69 C73 C74 -179.4(6) . . . . ?
C68 C69 C77 C76 179.5(6) . . . . ?
C68 C69 C77 C71 -1.1(10) . . . . ?
C7 C6 C5 C4 -0.4(8) . . . . ?
C7 C6 C10 C11 0.2(9) . . . . ?
C7 C8 C9 C4 -2.3(10) . . . . ?
C75 C74 C73 C69 0.9(10) . . . . ?
C75 C76 C77 C69 -0.9(10) . . . . ?
C75 C76 C77 C71 179.7(7) . . . . ?
N45 C46 C47 C42 0.0 . . . . ?
C46 N45 C44 C43 0.0 . . . . ?
C46 C47 C42 C43 0.0 . . . . ?
C46 C47 C42 C40 173.3(12) . . . . ?
C47 C42 C43 C44 0.0 . . . . ?
C47 C42 C40 O41 -2(2) . . . . ?
C47 C42 C40 N39 163.5(12) . . . . ?
C42 C43 C44 N45 0.0 . . . . ?
C43 C42 C40 O41 171.4(12) . . . . ?
C43 C42 C40 N39 -22.7(18) . . . . ?
C44 N45 C46 C47 0.0 . . . . ?
C67 C68 C69 C73 178.6(6) . . . . ?
C67 C68 C69 C77 -0.1(9) . . . . ?
C67 C72 C71 C77 0.1(13) . . . . ?
C51 C52 C53 C54 -1.1(13) . . . . ?
C69 C68 C67 C65 -175.4(5) . . . . ?
C69 C68 C67 C72 1.3(10) . . . . ?
C69 C77 C71 C72 1.1(12) . . . . ?
C61 C59 C60 C54 -177.8(6) . . . . ?
C61 C59 C58 C57 178.8(6) . . . . ?
C50 C51 C56 C55 179.1(5) . . . . ?
C50 C51 C52 C53 -179.8(7) . . . . ?
C6 C7 C8 C9 2.6(9) . . . . ?
C55 C57 C58 C59 -0.3(10) . . . . ?
C55 C54 C53 C52 2.7(12) . . . . ?
C56 C51 C50 O49 7.8(9) . . . . ?
C56 C51 C50 O48 -172.5(6) . . . . ?
C56 C51 C52 C53 0.0(12) . . . . ?
C56 C55 C57 C58 -176.8(6) . . . . ?
C56 C55 C54 C60 177.8(6) . . . . ?
C56 C55 C54 C53 -3.2(10) . . . . ?
C11 C12 C13 C7 -1.4(8) . . . . ?
C11 C12 C14 O16 -156.4(5) . . . . ?
C11 C12 C14 O15 22.8(8) . . . . ?
C59 C60 C54 C55 -1.6(10) . . . . ?
C59 C60 C54 C53 179.5(7) . . . . ?
C5 C4 C9 C8 0.7(9) . . . . ?
C5 C6 C10 C11 -178.0(6) . . . . ?
C10 C6 C5 C4 177.8(6) . . . . ?
C57 C55 C56 C51 -179.8(6) . . . . ?
C57 C55 C54 C60 -0.2(10) . . . . ?
C57 C55 C54 C53 178.7(7) . . . . ?
C78 C75 C74 C73 177.0(6) . . . . ?
C78 C75 C76 C77 -177.0(6) . . . . ?
C74 C75 C78 O63 5.5(8) . . . 4_565 ?
C74 C75 C78 O62 -175.6(5) . . . 4_565 ?
C74 C75 C76 C77 1.1(10) . . . . ?
C8 C7 C6 C5 -1.2(8) . . . . ?
C8 C7 C6 C10 -179.4(6) . . . . ?
C9 C4 C5 C6 0.7(8) . . . . ?
C60 C59 C58 C57 -1.5(10) . . . . ?
C60 C54 C53 C52 -178.4(8) . . . . ?
C76 C75 C78 O63 -176.4(6) . . . 4_565 ?
C76 C75 C78 O62 2.5(8) . . . 4_565 ?
C76 C75 C74 C73 -1.1(10) . . . . ?
C76 C77 C71 C72 -179.5(8) . . . . ?
C58 C59 C60 C54 2.5(10) . . . . ?
C73 C69 C77 C76 0.7(10) . . . . ?
C73 C69 C77 C71 -179.8(7) . . . . ?
C84 N83 C82 O81 6.1(10) . . . . ?
C52 C51 C50 O49 -172.4(6) . . . . ?
C52 C51 C50 O48 7.2(9) . . . . ?
C52 C51 C56 C55 -0.6(10) . . . . ?
C54 C55 C56 C51 2.3(9) . . . . ?
C54 C55 C57 C58 1.2(10) . . . . ?
C77 C69 C73 C74 -0.8(10) . . . . ?
O24 C23 N25 C26 25(3) . . . . ?
O24 C23 N25 C26A -20(3) . . . . ?
C23 C20 C21 C22 -175.3(11) . . . . ?
C23 N25 C26 C27 -178.9(16) . . . . ?
C23 N25 C26 C31 -28(2) . . . . ?
C23 N25 C26A C27A -154.9(14) . . . . ?
C23 N25 C26A C31A 38(2) . . . . ?
C85 N83 C82 O81 -179.7(7) . . . . ?
N25 C26 C27 C28 150.0(15) . . . . ?
N25 C26 C31 C30 -150.6(15) . . . . ?
N25 C26A C27A C28A -167.1(17) . . . . ?
N25 C26A C31A C30A 166.3(18) . . . . ?
N39 C37 C38 C33 156.7(16) . . . . ?
N39 C37 C36 C35 -155.6(17) . . . . ?
N39 C37A C38A C33A -157.3(16) . . . . ?
N39 C37A C36A C35A 158.5(16) . . . . ?
C40 C42 C43 C44 -174.3(10) . . . . ?
C40 N39 C37 C38 27(2) . . . . ?
C40 N39 C37 C36 -176.4(15) . . . . ?
C40 N39 C37A C38A -43.0(19) . . . . ?
C40 N39 C37A C36A 158.8(13) . . . . ?
C32 C30 C31 C26 -144(2) . . . . ?
C32 C33 C34 C29 10.5(19) . . . . ?
C32 C33 C34 C35 -169(2) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C26 C31 C30 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C27 C28 C29 C34 163(2) . . . . ?
C28 C29 C30 C32 152.6(17) . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C28 C29 C34 C33 -161.3(14) . . . . ?
C28 C29 C34 C35 18(3) . . . . ?
C29 C30 C31 C26 0.0 . . . . ?
C29 C34 C35 C36 -180(2) . . . . ?
C30 C32 C33 C38 172.7(16) . . . . ?
C30 C32 C33 C34 -20(2) . . . . ?
C30 C29 C34 C33 3.2(16) . . . . ?
C30 C29 C34 C35 -177.1(14) . . . . ?
C31 C26 C27 C28 0.0 . . . . ?
C37 N39 C40 C42 157.5(14) . . . . ?
C37 N39 C40 O41 -38(3) . . . . ?
C37 C38 C33 C32 165(3) . . . . ?
C37 C38 C33 C34 0.0 . . . . ?
C38 C37 C36 C35 0.0 . . . . ?
C38 C33 C34 C29 179.7(19) . . . . ?
C38 C33 C34 C35 0.0 . . . . ?
C33 C32 C30 C29 22(2) . . . . ?
C33 C32 C30 C31 171.0(16) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C29 C30 C32 -14.1(17) . . . . ?
C34 C29 C30 C31 -166.7(18) . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C36 C37 C38 C33 0.0 . . . . ?
C5G N3G C2G O1G 165(3) . . . . ?
C32A C30A C31A C26A -171(3) . . . . ?
C32A C33A C34A C29A -9(2) . . . . ?
C32A C33A C34A C35A 174(2) . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
C27A C26A C31A C30A 0.0 . . . . ?
C27A C28A C29A C30A 0.0 . . . . ?
C27A C28A C29A C34A 167(2) . . . . ?
C28A C29A C30A C32A 174(2) . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
C28A C29A C34A C33A -165.6(14) . . . . ?
C28A C29A C34A C35A 11(3) . . . . ?
C29A C30A C31A C26A 0.0 . . . . ?
C29A C34A C35A C36A -176(2) . . . . ?
C30A C32A C33A C38A -175.3(18) . . . . ?
C30A C32A C33A C34A 12(3) . . . . ?
C30A C29A C34A C33A 2.6(16) . . . . ?
C30A C29A C34A C35A 179.4(14) . . . . ?
C31A C26A C27A C28A 0.0 . . . . ?
C37A N39 C40 C42 -150.8(14) . . . . ?
C37A N39 C40 O41 14(2) . . . . ?
C37A C38A C33A C32A -172(3) . . . . ?
C37A C38A C33A C34A 0.0 . . . . ?
C38A C37A C36A C35A 0.0 . . . . ?
C38A C33A C34A C29A 177.1(19) . . . . ?
C38A C33A C34A C35A 0.0 . . . . ?
C33A C32A C30A C29A -10(3) . . . . ?
C33A C32A C30A C31A 161(2) . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C29A C30A C32A 4.2(19) . . . . ?
C34A C29A C30A C31A -169.6(19) . . . . ?
C34A C35A C36A C37A 0.0 . . . . ?
C36A C37A C38A C33A 0.0 . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.615 -0.942 -0.824 5467.3 846.8 ?
