#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:41:09 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 266040 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/72/7707278.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_7707278
loop_
_publ_author_name
'Rodríguez-Cid, Laura'
'Qian, Wenjie'
'Iribarra-Araya, Joseline'
'Etcheverry-Berríos, Álvaro'
'Martínez-Olmos, Eulalia'
'Choquesillo-Lazarte, Duane'
'Sañudo, Eva Carolina'
'Roubeau, Olivier'
'López-Periago, Ana María'
'González-Campo, Arántzazu'
'Planas, José G'
'Soler, Mònica'
'Domingo, Concepción'
'Aliaga-Alcalde, Núria'
_publ_section_title
;
 Broadening the scope of high structural dimensionality nanomaterials
 using pyridine-based curcuminoids.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7056
_journal_page_last               7064
_journal_paper_doi               10.1039/d1dt00708d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C34 H26 N6 O10 Zn2'
_chemical_formula_sum            'C34 H26 N6 O10 Zn2'
_chemical_formula_weight         809.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-03-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2021-04-06 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.0900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0611(3)
_cell_length_b                   14.0313(4)
_cell_length_c                   28.1117(8)
_cell_measurement_reflns_used    9087
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.016
_cell_measurement_theta_min      2.621
_cell_volume                     3560.00(19)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker Apex3, 2016'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            34882
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.071
_diffrn_reflns_theta_max         25.071
_diffrn_reflns_theta_min         2.055
_diffrn_source                   'high brilliance microfocus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.7837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1009 before and 0.0511 after correction. The Ratio of minimum to maximum transmission is 0.8444. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.643
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         6303
_refine_ls_number_restraints     183
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0554
_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)+(0.0603P)²+6.1868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1586
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4435
_reflns_number_total             6303
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00708d3.cif
_cod_data_source_block           3PyCCM_Zn
_cod_depositor_comments
'Adding full bibliography for 7707275--7707278.cif.'
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7707278
_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   0.872
_shelx_estimated_absorpt_t_min   0.849
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O49A-N48A = O47A-N48A = O50A-N48A
 1.25 with sigma of 0.02
 O49B-N48B = O47B-N48B = O50B-N48B
 1.25 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C42B, C39B, C37B, N41B, C40B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N41A, C40A, C37A, C38A, C39A, C42A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36B, C35B, C33B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C33A, C36A, C35A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C33B, C32B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C32A, C33A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19, C19, C19, C16, C16, C16, C21, C21, C21, C18, C18, C18, C17, C17, C17,
 N20, N20, N20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C33B, O34B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O34A, C33A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O45, O45, O43, O43, N44, N44, N44, N44, O46, O46
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O49A, O47A, N48A, O50A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N48B, O50B, O49B, O47B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C32B)=Sof(H32B)=Sof(C33B)=Sof(O34B)=Sof(C35B)=Sof(H35B)=Sof(C36B)=
 Sof(H36B)=Sof(C37B)=Sof(C38B)=Sof(H38B)=Sof(C39B)=Sof(H39B)=Sof(C40B)=
 Sof(H40B)=Sof(N41B)=Sof(C42B)=Sof(H42B)=Sof(O47B)=Sof(N48B)=Sof(O49B)=
 Sof(O50B)=1-FVAR(1)
 Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(O34A)=Sof(C35A)=Sof(H35A)=Sof(C36A)=
 Sof(H36A)=Sof(C37A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=
 Sof(H40A)=Sof(N41A)=Sof(C42A)=Sof(H42A)=Sof(O47A)=Sof(N48A)=Sof(O49A)=
 Sof(O50A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C11(H11), C14(H14), C15(H15),
 C17(H17), C18(H18), C19(H19), C21(H21), C23(H23), C24(H24), C25(H25), C27(H27),
  C28(H28), C29(H29), C32A(H32A), C32B(H32B), C35A(H35A), C35B(H35B),
 C36A(H36A), C36B(H36B), C38A(H38A), C38B(H38B), C39A(H39A), C39B(H39B),
 C40A(H40A), C40B(H40B), C42A(H42A), C42B(H42B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.65071(6) 0.49251(4) 0.38785(2) 0.0581(2) Uani 1 1 d . . . . .
N1 N 1.2290(4) 0.3838(3) 0.19624(13) 0.0640(11) Uani 1 1 d . . . . .
Zn2 Zn 0.76374(7) 0.99574(4) 0.65160(2) 0.0749(2) Uani 1 1 d . . . . .
C2 C 1.2607(5) 0.2946(4) 0.18431(17) 0.0663(13) Uani 1 1 d . . . . .
H2 H 1.3186 0.2846 0.1591 0.080 Uiso 1 1 calc R . . . .
C3 C 1.2108(5) 0.2170(4) 0.20791(17) 0.0652(13) Uani 1 1 d . . . . .
H3 H 1.2364 0.1559 0.1989 0.078 Uiso 1 1 calc R . . . .
C4 C 1.1233(5) 0.2297(3) 0.24470(16) 0.0569(11) Uani 1 1 d . . . . .
H4 H 1.0871 0.1774 0.2603 0.068 Uiso 1 1 calc R . . . .
C5 C 1.0894(5) 0.3214(3) 0.25835(14) 0.0510(10) Uani 1 1 d . . . . .
C6 C 1.1470(5) 0.3952(3) 0.23356(16) 0.0605(12) Uani 1 1 d . . . . .
H6 H 1.1280 0.4571 0.2432 0.073 Uiso 1 1 calc R . . . .
C7 C 0.9923(5) 0.3464(3) 0.29528(14) 0.0533(11) Uani 1 1 d . . . . .
H7 H 0.9815 0.4113 0.3008 0.064 Uiso 1 1 calc R . . . .
C8 C 0.9181(5) 0.2892(3) 0.32178(14) 0.0503(10) Uani 1 1 d . . . . .
H8 H 0.9301 0.2236 0.3193 0.060 Uiso 1 1 calc R . . . .
C9 C 0.8167(5) 0.3272(3) 0.35517(13) 0.0473(10) Uani 1 1 d . . . . .
O10 O 0.7844(4) 0.4151(2) 0.35080(10) 0.0635(9) Uani 1 1 d . . . . .
C11 C 0.7631(5) 0.2661(3) 0.38871(15) 0.0574(11) Uani 1 1 d . . . . .
H11 H 0.7915 0.2025 0.3878 0.069 Uiso 1 1 calc R . . . .
C12 C 0.6708(5) 0.2920(4) 0.42344(15) 0.0586(12) Uani 1 1 d . . . . .
O13 O 0.6153(4) 0.3737(3) 0.42824(11) 0.0709(9) Uani 1 1 d . . . . .
C14 C 0.6363(6) 0.2170(4) 0.45903(19) 0.0817(17) Uani 1 1 d . U . . .
H14 H 0.6638 0.1548 0.4527 0.098 Uiso 1 1 calc R . . . .
C15 C 0.5758(8) 0.2303(5) 0.4954(2) 0.094(2) Uani 1 1 d . . . . .
H15 H 0.5501 0.2929 0.5018 0.113 Uiso 1 1 calc R . . . .
C16 C 0.5389(8) 0.1573(4) 0.53057(18) 0.0853(16) Uani 1 1 d . U . . .
C17 C 0.4011(9) 0.1298(5) 0.5326(3) 0.121(3) Uani 1 1 d . U . . .
H17 H 0.3272 0.1534 0.5106 0.145 Uiso 1 1 calc R . . . .
C18 C 0.3660(9) 0.0667(5) 0.5668(3) 0.115(2) Uani 1 1 d . U . . .
H18 H 0.2679 0.0492 0.5691 0.138 Uiso 1 1 calc R . . . .
C19 C 0.4743(7) 0.0301(4) 0.59722(19) 0.0783(15) Uani 1 1 d . U . . .
H19 H 0.4487 -0.0136 0.6200 0.094 Uiso 1 1 calc R . . . .
N20 N 0.6149(6) 0.0532(3) 0.59626(14) 0.0769(13) Uani 1 1 d . U . . .
C21 C 0.6453(8) 0.1158(5) 0.5632(2) 0.099(2) Uani 1 1 d . U . . .
H21 H 0.7438 0.1332 0.5616 0.118 Uiso 1 1 calc R . . . .
N22 N 0.1879(4) 0.8863(3) 0.84134(11) 0.0542(9) Uani 1 1 d . . . . .
C23 C 0.1595(5) 0.7967(4) 0.85390(17) 0.0652(13) Uani 1 1 d . . . . .
H23 H 0.1032 0.7870 0.8796 0.078 Uiso 1 1 calc R . . . .
C24 C 0.2089(6) 0.7187(4) 0.83103(19) 0.0738(14) Uani 1 1 d . . . . .
H24 H 0.1867 0.6577 0.8413 0.089 Uiso 1 1 calc R . . . .
C25 C 0.2921(5) 0.7307(4) 0.79251(17) 0.0639(12) Uani 1 1 d . . . . .
H25 H 0.3266 0.6784 0.7765 0.077 Uiso 1 1 calc R . . . .
C26 C 0.3227(5) 0.8225(3) 0.77830(14) 0.0503(10) Uani 1 1 d . . . . .
C27 C 0.2651(5) 0.8967(3) 0.80330(14) 0.0549(11) Uani 1 1 d . . . . .
H27 H 0.2812 0.9584 0.7929 0.066 Uiso 1 1 calc R . . . .
C28 C 0.4182(5) 0.8466(3) 0.74034(13) 0.0524(10) Uani 1 1 d . . . . .
H28 H 0.4317 0.9114 0.7354 0.063 Uiso 1 1 calc R . . . .
C29 C 0.4873(5) 0.7900(3) 0.71226(13) 0.0500(10) Uani 1 1 d . . . . .
H29 H 0.4699 0.7247 0.7130 0.060 Uiso 1 1 calc R . . . .
C30 C 0.5919(5) 0.8281(3) 0.67969(13) 0.0503(10) Uani 1 1 d . . . . .
O31 O 0.6252(4) 0.9164(2) 0.68565(10) 0.0624(8) Uani 1 1 d . . . . .
C32A C 0.631(2) 0.7583(15) 0.6463(9) 0.043(4) Uani 0.515(10) 1 d . U P A 1
H32A H 0.5898 0.6976 0.6465 0.052 Uiso 0.515(10) 1 calc R . P A 1
C32B C 0.666(2) 0.7801(15) 0.6469(9) 0.041(4) Uani 0.485(10) 1 d . U P A 2
H32B H 0.6454 0.7152 0.6447 0.049 Uiso 0.485(10) 1 calc R . P A 2
C33A C 0.7306(14) 0.7817(8) 0.6132(5) 0.043(3) Uani 0.515(10) 1 d . U P A 1
C33B C 0.7704(14) 0.8143(12) 0.6152(4) 0.040(3) Uani 0.485(10) 1 d . U P A 2
O34A O 0.7902(13) 0.8644(9) 0.6087(5) 0.060(3) Uani 0.515(10) 1 d . U P A 1
O34B O 0.8297(14) 0.8934(9) 0.6173(5) 0.064(3) Uani 0.485(10) 1 d . U P A 2
C35A C 0.7586(14) 0.7092(9) 0.5756(4) 0.050(2) Uani 0.515(10) 1 d . U P A 1
H35A H 0.7031 0.6533 0.5735 0.060 Uiso 0.515(10) 1 calc R . P A 1
C35B C 0.8274(12) 0.7469(7) 0.5806(3) 0.042(2) Uani 0.485(10) 1 d . U P A 2
H35B H 0.9235 0.7594 0.5731 0.050 Uiso 0.485(10) 1 calc R . P A 2
C36A C 0.8590(10) 0.7234(7) 0.5462(3) 0.057(3) Uani 0.515(10) 1 d . U P A 1
H36A H 0.9168 0.7777 0.5515 0.069 Uiso 0.515(10) 1 calc R . P A 1
C36B C 0.7643(11) 0.6711(7) 0.5582(3) 0.039(2) Uani 0.485(10) 1 d . U P A 2
H36B H 0.6777 0.6469 0.5690 0.047 Uiso 0.485(10) 1 calc R . P A 2
C37A C 0.8923(15) 0.6646(8) 0.5058(3) 0.052(3) Uani 0.515(10) 1 d . U P A 1
C37B C 0.8252(10) 0.6241(6) 0.5173(3) 0.036(2) Uani 0.485(10) 1 d . U P A 2
C38A C 1.0341(12) 0.6690(9) 0.4896(4) 0.072(3) Uani 0.515(10) 1 d . U P A 1
H38A H 1.1069 0.7054 0.5064 0.086 Uiso 0.515(10) 1 calc R . P A 1
C38B C 0.9739(13) 0.6321(9) 0.5099(4) 0.052(3) Uani 0.485(10) 1 d . . P A 2
H38B H 1.0388 0.6633 0.5322 0.062 Uiso 0.485(10) 1 calc R . P A 2
C39A C 1.0675(14) 0.6214(10) 0.4500(4) 0.074(4) Uani 0.515(10) 1 d . U P A 1
H39A H 1.1618 0.6244 0.4394 0.089 Uiso 0.515(10) 1 calc R . P A 1
C39B C 1.0250(13) 0.5940(10) 0.4696(4) 0.064(3) Uani 0.485(10) 1 d . U P A 2
H39B H 1.1252 0.5956 0.4648 0.076 Uiso 0.485(10) 1 calc R . P A 2
C40A C 0.9570(18) 0.5685(14) 0.4261(6) 0.061(4) Uani 0.515(10) 1 d . U P A 1
H40A H 0.9804 0.5336 0.3996 0.073 Uiso 0.515(10) 1 calc R . P A 1
C40B C 0.922(2) 0.5527(15) 0.4361(6) 0.059(4) Uani 0.485(10) 1 d . U P A 2
H40B H 0.9550 0.5300 0.4078 0.071 Uiso 0.485(10) 1 calc R . P A 2
N41A N 0.8175(18) 0.5641(12) 0.4383(5) 0.048(3) Uani 0.515(10) 1 d . U P A 1
N41B N 0.7778(18) 0.5438(13) 0.4423(6) 0.048(3) Uani 0.485(10) 1 d . U P A 2
C42A C 0.7865(12) 0.6120(8) 0.4783(3) 0.049(2) Uani 0.515(10) 1 d . U P A 1
H42A H 0.6907 0.6095 0.4876 0.059 Uiso 0.515(10) 1 calc R . P A 1
C42B C 0.7340(12) 0.5769(7) 0.4837(3) 0.040(2) Uani 0.485(10) 1 d . U P A 2
H42B H 0.6359 0.5672 0.4899 0.048 Uiso 0.485(10) 1 calc R . P A 2
O43 O 0.9754(6) 1.0514(3) 0.6315(2) 0.1229(18) Uani 1 1 d . U . . .
N44 N 1.0537(6) 1.0046(3) 0.6620(3) 0.112(2) Uani 1 1 d . U . . .
O45 O 0.9892(5) 0.9657(3) 0.69402(19) 0.1048(14) Uani 1 1 d . U . . .
O46 O 1.1865(6) 0.9991(4) 0.6611(3) 0.188(4) Uani 1 1 d . U . . .
O47A O 0.4352(16) 0.4639(10) 0.3424(5) 0.078(3) Uani 0.515(10) 1 d D U P A 1
O47B O 0.416(2) 0.4914(12) 0.3546(5) 0.088(4) Uani 0.485(10) 1 d D U P A 2
N48A N 0.3601(12) 0.5121(8) 0.3691(5) 0.058(3) Uani 0.515(10) 1 d D U P A 1
N48B N 0.3747(15) 0.5470(12) 0.3862(5) 0.078(4) Uani 0.485(10) 1 d D U P A 2
O49A O 0.4317(15) 0.5476(10) 0.4068(5) 0.076(3) Uani 0.515(10) 1 d D U P A 1
O49B O 0.4694(18) 0.5786(13) 0.4165(6) 0.094(4) Uani 0.485(10) 1 d D U P A 2
O50A O 0.2272(9) 0.5271(8) 0.3607(4) 0.082(3) Uani 0.515(10) 1 d D U P A 1
O50B O 0.2420(13) 0.5680(12) 0.3854(5) 0.118(4) Uani 0.485(10) 1 d D 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
O10 Zn1 O13 88.77(13) . . ?
O10 Zn1 N22 88.75(13) . 4_675 ?
O10 Zn1 N41A 99.8(5) . . ?
O10 Zn1 O47A 98.2(3) . . ?
O10 Zn1 O47B 112.1(4) . . ?
O10 Zn1 O49A 155.2(3) . . ?
O10 Zn1 O49B 168.7(4) . . ?
O13 Zn1 N22 176.78(13) . 4_675 ?
O13 Zn1 N41A 98.3(4) . . ?
O13 Zn1 O47A 89.9(4) . . ?
O13 Zn1 O47B 92.1(5) . . ?
O13 Zn1 O49A 87.9(4) . . ?
O13 Zn1 O49B 94.8(5) . . ?
N22 Zn1 N41A 84.2(4) 4_675 . ?
N22 Zn1 O47A 88.4(4) 4_675 . ?
N22 Zn1 O47B 86.9(4) 4_675 . ?
N22 Zn1 O49A 93.5(4) 4_675 . ?
N22 Zn1 O49B 87.3(5) 4_675 . ?
N41A Zn1 O47A 160.4(6) . . ?
N41A Zn1 O49A 105.0(5) . . ?
N41B Zn1 O10 105.4(5) . . ?
N41B Zn1 O13 88.6(5) . . ?
N41B Zn1 N22 94.0(5) . 4_675 ?
N41B Zn1 O47B 142.6(6) . . ?
N41B Zn1 O49B 85.5(7) . . ?
O47B Zn1 O49B 57.1(4) . . ?
O49A Zn1 O47A 57.2(4) . . ?
C2 N1 Zn2 123.1(3) . 4_675 ?
C2 N1 C6 116.9(4) . . ?
C6 N1 Zn2 118.8(3) . 4_675 ?
N1 Zn2 O34A 175.8(3) 4_576 . ?
N1 Zn2 O43 92.71(17) 4_576 . ?
N1 Zn2 O45 90.61(17) 4_576 . ?
N20 Zn2 N1 90.73(16) 1_565 4_576 ?
N20 Zn2 O34A 90.5(4) 1_565 . ?
N20 Zn2 O43 100.9(2) 1_565 . ?
N20 Zn2 O45 157.12(17) 1_565 . ?
O31 Zn2 N1 91.62(13) . 4_576 ?
O31 Zn2 N20 100.28(17) . 1_565 ?
O31 Zn2 O34A 84.3(3) . . ?
O31 Zn2 O43 158.32(17) . . ?
O31 Zn2 O45 102.51(14) . . ?
O34A Zn2 O45 89.8(4) . . ?
O34B Zn2 N1 169.6(4) . 4_576 ?
O34B Zn2 N20 97.2(5) . 1_565 ?
O34B Zn2 O31 93.6(4) . . ?
O34B Zn2 O43 79.2(4) . . ?
O34B Zn2 O45 79.4(5) . . ?
O43 Zn2 O34A 90.9(3) . . ?
O43 Zn2 O45 56.23(18) . . ?
N1 C2 H2 118.8 . . ?
N1 C2 C3 122.4(4) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.1(5) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C7 125.6(4) . . ?
C6 C5 C4 117.1(4) . . ?
C6 C5 C7 117.3(4) . . ?
N1 C6 C5 124.4(4) . . ?
N1 C6 H6 117.8 . . ?
C5 C6 H6 117.8 . . ?
C5 C7 H7 115.7 . . ?
C8 C7 C5 128.6(4) . . ?
C8 C7 H7 115.7 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.2(4) . . ?
C9 C8 H8 119.4 . . ?
O10 C9 C8 116.2(4) . . ?
O10 C9 C11 124.8(4) . . ?
C11 C9 C8 119.0(4) . . ?
C9 O10 Zn1 128.7(3) . . ?
C9 C11 H11 117.2 . . ?
C12 C11 C9 125.6(5) . . ?
C12 C11 H11 117.2 . . ?
C11 C12 C14 117.2(5) . . ?
O13 C12 C11 125.6(4) . . ?
O13 C12 C14 117.1(4) . . ?
C12 O13 Zn1 126.4(3) . . ?
C12 C14 H14 117.0 . . ?
C15 C14 C12 126.0(6) . . ?
C15 C14 H14 117.0 . . ?
C14 C15 H15 116.6 . . ?
C14 C15 C16 126.8(6) . . ?
C16 C15 H15 116.6 . . ?
C17 C16 C15 120.2(6) . . ?
C17 C16 C21 117.0(6) . . ?
C21 C16 C15 122.8(6) . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.1(7) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(7) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 118.5 . . ?
N20 C19 C18 123.0(6) . . ?
N20 C19 H19 118.5 . . ?
C19 N20 Zn2 116.3(3) . 1_545 ?
C19 N20 C21 116.1(5) . . ?
C21 N20 Zn2 127.4(5) . 1_545 ?
C16 C21 H21 117.9 . . ?
N20 C21 C16 124.2(6) . . ?
N20 C21 H21 117.9 . . ?
C23 N22 Zn1 122.0(3) . 4_576 ?
C23 N22 C27 116.2(4) . . ?
C27 N22 Zn1 120.8(3) . 4_576 ?
N22 C23 H23 118.3 . . ?
N22 C23 C24 123.5(4) . . ?
C24 C23 H23 118.3 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.6(5) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 120.8 . . ?
C24 C25 C26 118.5(5) . . ?
C26 C25 H25 120.8 . . ?
C25 C26 C28 124.7(4) . . ?
C27 C26 C25 117.3(4) . . ?
C27 C26 C28 118.0(4) . . ?
N22 C27 C26 124.9(4) . . ?
N22 C27 H27 117.6 . . ?
C26 C27 H27 117.6 . . ?
C26 C28 H28 115.2 . . ?
C29 C28 C26 129.7(4) . . ?
C29 C28 H28 115.2 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.3(4) . . ?
C30 C29 H29 119.3 . . ?
O31 C30 C29 115.2(4) . . ?
O31 C30 C32A 133.0(8) . . ?
O31 C30 C32B 116.2(8) . . ?
C32A C30 C29 111.8(7) . . ?
C32B C30 C29 128.4(8) . . ?
C30 O31 Zn2 129.0(3) . . ?
C30 C32A H32A 120.3 . . ?
C33A C32A C30 119.5(12) . . ?
C33A C32A H32A 120.3 . . ?
C30 C32B H32B 115.0 . . ?
C30 C32B C33B 130.1(15) . . ?
C33B C32B H32B 115.0 . . ?
C32A C33A C35A 118.0(12) . . ?
O34A C33A C32A 125.4(12) . . ?
O34A C33A C35A 116.2(10) . . ?
C32B C33B C35B 118.8(14) . . ?
O34B C33B C32B 125.3(13) . . ?
O34B C33B C35B 115.5(11) . . ?
C33A O34A Zn2 128.6(8) . . ?
C33B O34B Zn2 124.2(10) . . ?
C33A C35A H35A 119.5 . . ?
C36A C35A C33A 121.0(12) . . ?
C36A C35A H35A 119.5 . . ?
C33B C35B H35B 114.5 . . ?
C36B C35B C33B 131.0(10) . . ?
C36B C35B H35B 114.5 . . ?
C35A C36A H36A 116.0 . . ?
C35A C36A C37A 128.0(11) . . ?
C37A C36A H36A 116.0 . . ?
C35B C36B H36B 118.4 . . ?
C35B C36B C37B 123.2(8) . . ?
C37B C36B H36B 118.4 . . ?
C38A C37A C36A 119.2(10) . . ?
C42A C37A C36A 123.7(11) . . ?
C42A C37A C38A 116.6(9) . . ?
C38B C37B C36B 121.2(8) . . ?
C42B C37B C36B 120.6(8) . . ?
C42B C37B C38B 118.0(8) . . ?
C37A C38A H38A 119.2 . . ?
C39A C38A C37A 121.6(11) . . ?
C39A C38A H38A 119.2 . . ?
C37B C38B H38B 120.1 . . ?
C39B C38B C37B 119.8(9) . . ?
C39B C38B H38B 120.1 . . ?
C38A C39A H39A 121.2 . . ?
C38A C39A C40A 117.5(11) . . ?
C40A C39A H39A 121.2 . . ?
C38B C39B H39B 121.1 . . ?
C38B C39B C40B 117.8(11) . . ?
C40B C39B H39B 121.1 . . ?
C39A C40A H40A 117.9 . . ?
N41A C40A C39A 124.2(13) . . ?
N41A C40A H40A 117.9 . . ?
C39B C40B H40B 118.2 . . ?
N41B C40B C39B 123.6(13) . . ?
N41B C40B H40B 118.2 . . ?
C40A N41A Zn1 117.4(10) . . ?
C40A N41A C42A 117.2(12) . . ?
C42A N41A Zn1 125.0(10) . . ?
C40B N41B Zn1 116.2(11) . . ?
C40B N41B C42B 116.6(13) . . ?
C42B N41B Zn1 127.0(10) . . ?
C37A C42A H42A 118.6 . . ?
N41A C42A C37A 122.7(10) . . ?
N41A C42A H42A 118.6 . . ?
C37B C42B H42B 118.1 . . ?
N41B C42B C37B 123.9(10) . . ?
N41B C42B H42B 118.1 . . ?
N44 O43 Zn2 95.3(3) . . ?
O45 N44 O43 116.9(5) . . ?
O46 N44 O43 121.7(6) . . ?
O46 N44 O45 121.4(7) . . ?
N44 O45 Zn2 89.8(4) . . ?
N48A O47A Zn1 93.1(9) . . ?
N48B O47B Zn1 91.9(10) . . ?
O47A N48A O49A 116.0(11) . . ?
O50A N48A O47A 123.6(12) . . ?
O50A N48A O49A 120.4(12) . . ?
O49B N48B O47B 118.1(14) . . ?
O49B N48B O50B 122.8(15) . . ?
O50B N48B O47B 119.0(16) . . ?
N48A O49A Zn1 93.6(8) . . ?
N48B O49B Zn1 92.6(10) . . ?
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 O10 1.989(3) . ?
Zn1 O13 2.058(4) . ?
Zn1 N22 2.190(4) 4_675 ?
Zn1 N41A 2.219(14) . ?
Zn1 N41B 1.968(16) . ?
Zn1 O47A 2.272(15) . ?
Zn1 O47B 2.242(18) . ?
Zn1 O49A 2.238(14) . ?
Zn1 O49B 2.245(18) . ?
N1 Zn2 2.145(4) 4_675 ?
N1 C2 1.333(6) . ?
N1 C6 1.348(5) . ?
Zn2 N1 2.145(4) 4_576 ?
Zn2 N20 2.125(4) 1_565 ?
Zn2 O31 1.986(3) . ?
Zn2 O34A 2.228(11) . ?
Zn2 O34B 1.858(12) . ?
Zn2 O43 2.191(4) . ?
Zn2 O45 2.311(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.369(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(6) . ?
C5 C6 1.376(6) . ?
C5 C7 1.462(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.320(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.470(5) . ?
C9 O10 1.272(5) . ?
C9 C11 1.394(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(6) . ?
C12 O13 1.263(6) . ?
C12 C14 1.504(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.216(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.483(8) . ?
C16 C17 1.313(9) . ?
C16 C21 1.397(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.366(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.345(8) . ?
C19 H19 0.9300 . ?
C19 N20 1.318(7) . ?
N20 Zn2 2.125(4) 1_545 ?
N20 C21 1.326(6) . ?
C21 H21 0.9300 . ?
N22 Zn1 2.190(4) 4_576 ?
N22 C23 1.336(6) . ?
N22 C27 1.337(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.365(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(6) . ?
C26 C27 1.384(6) . ?
C26 C28 1.471(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.317(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.475(6) . ?
C30 O31 1.282(5) . ?
C30 C32A 1.42(2) . ?
C30 C32B 1.36(2) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.393(19) . ?
C32B H32B 0.9300 . ?
C32B C33B 1.440(19) . ?
C33A O34A 1.290(12) . ?
C33A C35A 1.504(17) . ?
C33B O34B 1.232(17) . ?
C33B C35B 1.482(14) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.299(15) . ?
C35B H35B 0.9300 . ?
C35B C36B 1.337(15) . ?
C36A H36A 0.9300 . ?
C36A C37A 1.456(13) . ?
C36B H36B 0.9300 . ?
C36B C37B 1.474(12) . ?
C37A C38A 1.402(16) . ?
C37A C42A 1.389(15) . ?
C37B C38B 1.386(13) . ?
C37B C42B 1.370(13) . ?
C38A H38A 0.9300 . ?
C38A C39A 1.355(15) . ?
C38B H38B 0.9300 . ?
C38B C39B 1.371(14) . ?
C39A H39A 0.9300 . ?
C39A C40A 1.373(18) . ?
C39B H39B 0.9300 . ?
C39B C40B 1.393(19) . ?
C40A H40A 0.9300 . ?
C40A N41A 1.341(15) . ?
C40B H40B 0.9300 . ?
C40B N41B 1.339(17) . ?
N41A C42A 1.359(15) . ?
N41B C42B 1.346(16) . ?
C42A H42A 0.9300 . ?
C42B H42B 0.9300 . ?
O43 N44 1.250(8) . ?
N44 O45 1.243(7) . ?
N44 O46 1.208(7) . ?
O47A N48A 1.254(12) . ?
O47B N48B 1.266(14) . ?
N48A O49A 1.293(12) . ?
N48A O50A 1.225(11) . ?
N48B O49B 1.236(14) . ?
N48B O50B 1.236(13) . ?
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 0.000 0.000 0.500 93.0 27.2 ?
2 0.500 0.500 1.000 93.0 27.2 ?
