#------------------------------------------------------------------------------
#$Date: 2017-09-19 05:05:39 +0200 (mar 19 de sep de 2017) $
#$Revision: 201008 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/91/7229193.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_7229193
loop_
_publ_author_name
'Burrows, Andrew D.'
'Chan, Siobhan'
'Gee, William J.'
'Mahon, Mary F.'
'Richardson, Christopher'
'Sebestyen, Viorica M.'
'Turski, Domenyk'
'Warren, Mark R.'
_publ_section_title
;
 The impact of N,N′-ditopic ligand length and geometry on the
 structures of zinc-based mixed-linker metal--organic frameworks
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01447C
_journal_year                    2017
_chemical_formula_moiety         '0.25(C148 H88 N16 O32 Zn8)'
_chemical_formula_sum            'C40 H29 N5 O9 Zn2'
_chemical_formula_weight         854.42
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-08-03
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-06-17 deposited with the CCDC.
2017-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.821(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.9269(10)
_cell_length_b                   23.8222(11)
_cell_length_c                   8.2020(2)
_cell_measurement_reflns_used    13116
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.3790
_cell_measurement_theta_min      3.8620
_cell_volume                     4254.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            74335
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.287
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       yellow
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.411
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.185
_refine_diff_density_max         1.778
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         9743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0713P)²+11.4366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1810
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6731
_reflns_number_total             9743
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01447c2.cif
_cod_data_source_block           cpd-5b-e16prr56_sq
_cod_database_code               7229193
_shelxl_version_number           2014-3
_chemical_oxdiff_usercomment     'Bright yellow'
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: C27(0.5) C28(0.5) H28(0.5) C29(0.5) H29(0.5) C30(0.5) C31(0.5)
 H31(0.5) C33(0.65) C34(0.65) H34(0.65) C35(0.65) C36(0.65) H36(0.65) C37(0.65)
 H37(0.65) C27A(0.5) C28A(0.5) H28A(0.5) C29A(0.5) C30A(0.5) H30A(0.5)
 C31A(0.5) H31A(0.5) C33A(0.35) C34A(0.35) H34A(0.35) C35A(0.35) H35A(0.35)
 C36A(0.35) C37A(0.35) H37A(0.35)
3.a Aromatic/amide H refined with riding coordinates:
 N4(H4), C3(H3), C4(H4A), C7(H7), C8(H8), C9(H9), C11(H11), C13(H13), C14(H14),
  C16(H16), C17(H17), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25),
 C28(H28), C29(H29), C31(H31), C34(H34), C36(H36), C37(H37), C28A(H28A),
 C30A(H30A), C31A(H31A), C34A(H34A), C35A(H35A), C37A(H37A)
;
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.03071(2) 0.28759(2) 1.01819(5) 0.03369(16) Uani 1 1 d . . . .
Zn2 Zn 0.45820(2) 0.28892(2) -0.01971(5) 0.03153(15) Uani 1 1 d . . . .
O1 O 1.09826(12) 0.19428(14) 1.3923(3) 0.0365(7) Uani 1 1 d . . . .
O2 O 1.05155(12) 0.21562(14) 1.1425(3) 0.0403(8) Uani 1 1 d . . . .
O3 O 1.39115(12) 0.19318(13) 0.6086(3) 0.0348(7) Uani 1 1 d . . . .
O4 O 1.43685(12) 0.21685(13) 0.8550(3) 0.0377(7) Uani 1 1 d . . . .
O5 O 0.49304(16) 0.39376(15) -0.0156(5) 0.0588(10) Uani 1 1 d . . . .
O6 O 0.45154(14) 0.33779(15) -0.2123(4) 0.0459(8) Uani 1 1 d . . . .
O7 O 1.03790(13) 0.33700(15) 1.2108(4) 0.0462(8) Uani 1 1 d . . . .
O8 O 0.99735(17) 0.39149(15) 1.0112(5) 0.0573(9) Uani 1 1 d . . . .
N1 N 0.94884(13) 0.26669(15) 0.8965(4) 0.0291(7) Uani 1 1 d . . . .
N2 N 0.53996(13) 0.26873(15) 0.1010(4) 0.0274(7) Uani 1 1 d . . . .
N4 N 0.76929(16) 0.17021(16) 0.5508(5) 0.0433(9) Uani 1 1 d . . . .
H4 H 0.7881 0.1407 0.5910 0.10(2) Uiso 1 1 calc R . . .
N5 N 0.71885(16) 0.17021(16) 0.4431(5) 0.0437(9) Uani 1 1 d . . . .
C1 C 1.09749(17) 0.20024(18) 1.2388(5) 0.0309(9) Uani 1 1 d . . . .
C2 C 1.15696(16) 0.18717(17) 1.1721(4) 0.0280(8) Uani 1 1 d . . . .
C3 C 1.21186(17) 0.18233(19) 1.2837(5) 0.0341(9) Uani 1 1 d . . . .
H3 H 1.2095 0.1815 1.3961 0.041 Uiso 1 1 calc R . . .
C4 C 1.26733(17) 0.17897(19) 1.2269(4) 0.0337(9) Uani 1 1 d . . . .
H4A H 1.3028 0.1759 1.3007 0.040 Uiso 1 1 calc R . . .
C5 C 1.27167(16) 0.18006(17) 1.0564(4) 0.0267(8) Uani 1 1 d . . . .
C6 C 1.21719(16) 0.17966(17) 0.9448(4) 0.0261(8) Uani 1 1 d . . . .
C7 C 1.15951(16) 0.18425(18) 1.0076(4) 0.0313(9) Uani 1 1 d . . . .
H7 H 1.1234 0.1853 0.9355 0.038 Uiso 1 1 calc R . . .
C8 C 1.22161(17) 0.17828(18) 0.7733(4) 0.0327(9) Uani 1 1 d . . . .
H8 H 1.1863 0.1747 0.6992 0.039 Uiso 1 1 calc R . . .
C9 C 1.27711(17) 0.18222(19) 0.7174(4) 0.0332(9) Uani 1 1 d . . . .
H9 H 1.2794 0.1814 0.6050 0.040 Uiso 1 1 calc R . . .
C10 C 1.33178(16) 0.18759(17) 0.8276(4) 0.0278(8) Uani 1 1 d . . . .
C11 C 1.32908(16) 0.18463(17) 0.9938(4) 0.0294(8) Uani 1 1 d . . . .
H11 H 1.3652 0.1856 1.0658 0.035 Uiso 1 1 calc R . . .
C12 C 1.39080(16) 0.20057(18) 0.7604(4) 0.0292(8) Uani 1 1 d . . . .
C13 C 0.91271(18) 0.30628(19) 0.8170(5) 0.0355(9) Uani 1 1 d . . . .
H13 H 0.9243 0.3437 0.8291 0.043 Uiso 1 1 calc R . . .
C14 C 0.85925(17) 0.29311(18) 0.7185(5) 0.0328(9) Uani 1 1 d . . . .
H14 H 0.8352 0.3215 0.6663 0.039 Uiso 1 1 calc R . . .
C15 C 0.84135(15) 0.23757(17) 0.6972(4) 0.0265(8) Uani 1 1 d . . . .
C16 C 0.87809(17) 0.19680(19) 0.7807(5) 0.0345(9) Uani 1 1 d . . . .
H16 H 0.8674 0.1591 0.7706 0.041 Uiso 1 1 calc R . . .
C17 C 0.93106(17) 0.21313(18) 0.8796(5) 0.0329(9) Uani 1 1 d . . . .
H17 H 0.9551 0.1856 0.9364 0.039 Uiso 1 1 calc R . . .
C18 C 0.78607(16) 0.22304(17) 0.5867(4) 0.0283(8) Uani 1 1 d . . . .
C19 C 0.74451(15) 0.25957(17) 0.4995(4) 0.0267(7) Uani 1 1 d . . . .
H19 H 0.7447 0.2986 0.5011 0.032 Uiso 1 1 calc R . . .
C20 C 0.70252(16) 0.22399(17) 0.4094(4) 0.0284(8) Uani 1 1 d . . . .
C21 C 0.64736(16) 0.23880(17) 0.3000(4) 0.0264(8) Uani 1 1 d . . . .
C22 C 0.62993(17) 0.29439(17) 0.2777(5) 0.0328(9) Uani 1 1 d . . . .
H22 H 0.6543 0.3227 0.3291 0.039 Uiso 1 1 calc R . . .
C23 C 0.57655(18) 0.30779(19) 0.1794(5) 0.0361(9) Uani 1 1 d . . . .
H23 H 0.5654 0.3454 0.1669 0.043 Uiso 1 1 calc R . . .
C24 C 0.55758(17) 0.21524(19) 0.1186(5) 0.0344(9) Uani 1 1 d . . . .
H24 H 0.5332 0.1879 0.0624 0.041 Uiso 1 1 calc R . . .
C25 C 0.61020(17) 0.19835(19) 0.2161(5) 0.0347(9) Uani 1 1 d . . . .
H25 H 0.6206 0.1605 0.2255 0.042 Uiso 1 1 calc R . . .
C26 C 0.47553(19) 0.3839(2) -0.1622(6) 0.0483(13) Uani 1 1 d . . . .
C32 C 1.0147(2) 0.3834(2) 1.1569(6) 0.0485(12) Uani 1 1 d . . . .
C27 C 0.4879(7) 0.4367(7) -0.2555(18) 0.044(3) Uani 0.5 1 d . P A 1
C28 C 0.5103(6) 0.4902(5) -0.1924(13) 0.057(3) Uani 0.5 1 d . P A 1
H28 H 0.5170 0.4957 -0.0795 0.068 Uiso 0.5 1 calc R P A 1
C29 C 0.5217(6) 0.5323(4) -0.2937(12) 0.055(3) Uani 0.5 1 d . P A 1
H29 H 0.5364 0.5665 -0.2506 0.067 Uiso 0.5 1 calc R P A 1
C30 C 0.4886(9) 0.4755(8) -0.532(2) 0.044(4) Uani 0.5 1 d . P A 1
C31 C 0.4767(5) 0.4306(5) -0.4232(16) 0.041(2) Uani 0.5 1 d . P A 1
H31 H 0.4611 0.3968 -0.4668 0.050 Uiso 0.5 1 calc R P A 1
C33 C 1.0065(5) 0.4347(5) 1.2595(14) 0.045(2) Uani 0.65 1 d . P B 1
C34 C 1.0196(4) 0.4281(4) 1.4241(12) 0.0433(17) Uani 0.65 1 d . P B 1
H34 H 1.0351 0.3941 1.4664 0.052 Uiso 0.65 1 calc R P B 1
C35 C 1.0096(6) 0.4735(5) 1.5335(14) 0.044(3) Uani 0.65 1 d . P B 1
C36 C 0.9766(5) 0.5317(4) 1.2948(10) 0.067(3) Uani 0.65 1 d . P B 1
H36 H 0.9625 0.5657 1.2488 0.080 Uiso 0.65 1 calc R P B 1
C37 C 0.9839(5) 0.4865(4) 1.1967(12) 0.062(2) Uani 0.65 1 d . P B 1
H37 H 0.9734 0.4901 1.0839 0.074 Uiso 0.65 1 calc R P B 1
C27A C 0.4803(5) 0.4201(6) -0.3163(18) 0.032(3) Uani 0.5 1 d . P A 2
C28A C 0.5023(4) 0.4725(5) -0.2860(12) 0.038(2) Uani 0.5 1 d . P A 2
H28A H 0.5137 0.4840 -0.1784 0.045 Uiso 0.5 1 calc R P A 2
C29A C 0.5082(8) 0.5100(7) -0.4175(17) 0.037(3) Uani 0.5 1 d . P A 2
C30A C 0.4680(5) 0.4360(4) -0.6088(11) 0.046(2) Uani 0.5 1 d . P A 2
H30A H 0.4561 0.4233 -0.7150 0.056 Uiso 0.5 1 calc R P A 2
C31A C 0.4622(4) 0.4022(5) -0.4777(11) 0.037(2) Uani 0.5 1 d . P A 2
H31A H 0.4459 0.3663 -0.4956 0.045 Uiso 0.5 1 calc R P A 2
C33A C 1.0129(7) 0.4171(8) 1.318(2) 0.031(3) Uani 0.35 1 d . P B 2
C34A C 1.0303(6) 0.3988(7) 1.4803(16) 0.040(3) Uani 0.35 1 d . P B 2
H34A H 1.0448 0.3624 1.4991 0.048 Uiso 0.35 1 calc R P B 2
C35A C 1.0262(6) 0.4337(5) 1.6089(15) 0.039(3) Uani 0.35 1 d . P B 2
H35A H 1.0347 0.4200 1.7154 0.046 Uiso 0.35 1 calc R P B 2
C36A C 0.9910(10) 0.5082(8) 1.417(2) 0.040(5) Uani 0.35 1 d . P B 2
C37A C 0.9954(6) 0.4707(8) 1.2895(18) 0.040(3) Uani 0.35 1 d . P B 2
H37A H 0.9860 0.4828 1.1817 0.048 Uiso 0.35 1 calc R P B 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
O1 Zn1 O2 108.33(12) 4_565 .
O1 Zn1 O7 107.44(13) 4_565 .
O1 Zn1 N1 118.76(11) 4_565 .
O7 Zn1 O2 96.38(13) . .
O7 Zn1 N1 122.02(12) . .
N1 Zn1 O2 100.12(13) . .
O3 Zn2 O4 108.34(12) 4_465 1_454
O3 Zn2 O6 108.46(13) 4_465 .
O3 Zn2 N2 118.25(12) 4_465 .
O6 Zn2 O4 95.98(13) . 1_454
O6 Zn2 N2 121.31(13) . .
N2 Zn2 O4 100.76(13) . 1_454
C1 O1 Zn1 125.5(2) . 4_566
C1 O2 Zn1 132.9(3) . .
C12 O3 Zn2 126.6(2) . 4_666
C12 O4 Zn2 133.9(3) . 1_656
C26 O6 Zn2 105.4(3) . .
C32 O7 Zn1 104.5(3) . .
C13 N1 Zn1 120.4(3) . .
C17 N1 Zn1 121.3(3) . .
C17 N1 C13 118.1(3) . .
C23 N2 Zn2 121.3(3) . .
C24 N2 Zn2 120.9(2) . .
C24 N2 C23 117.5(3) . .
N5 N4 H4 125.3 . .
N5 N4 C18 109.4(4) . .
C18 N4 H4 125.3 . .
N4 N5 C20 108.4(3) . .
O1 C1 C2 115.4(3) . .
O2 C1 O1 124.9(3) . .
O2 C1 C2 119.7(3) . .
C3 C2 C1 119.0(3) . .
C7 C2 C1 120.8(3) . .
C7 C2 C3 120.1(3) . .
C2 C3 H3 119.8 . .
C4 C3 C2 120.5(3) . .
C4 C3 H3 119.8 . .
C3 C4 H4A 119.8 . .
C3 C4 C5 120.5(3) . .
C5 C4 H4A 119.8 . .
C4 C5 C6 119.3(3) . .
C4 C5 C11 121.8(3) . .
C6 C5 C11 118.9(3) . .
C5 C6 C7 118.9(3) . .
C5 C6 C8 119.2(3) . .
C8 C6 C7 121.8(3) . .
C2 C7 C6 120.4(3) . .
C2 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C6 C8 H8 119.9 . .
C9 C8 C6 120.2(3) . .
C9 C8 H8 119.9 . .
C8 C9 H9 119.5 . .
C8 C9 C10 121.1(3) . .
C10 C9 H9 119.5 . .
C9 C10 C12 119.1(3) . .
C11 C10 C9 119.7(3) . .
C11 C10 C12 121.1(3) . .
C5 C11 H11 119.7 . .
C10 C11 C5 120.5(3) . .
C10 C11 H11 119.7 . .
O3 C12 O4 123.7(3) . .
O3 C12 C10 116.2(3) . .
O4 C12 C10 120.1(3) . .
N1 C13 H13 118.9 . .
N1 C13 C14 122.3(4) . .
C14 C13 H13 118.9 . .
C13 C14 H14 120.0 . .
C13 C14 C15 120.0(4) . .
C15 C14 H14 120.0 . .
C14 C15 C16 117.8(4) . .
C14 C15 C18 120.3(3) . .
C16 C15 C18 121.9(4) . .
C15 C16 H16 120.4 . .
C15 C16 C17 119.2(4) . .
C17 C16 H16 120.4 . .
N1 C17 C16 122.7(4) . .
N1 C17 H17 118.6 . .
C16 C17 H17 118.6 . .
N4 C18 C15 123.0(4) . .
N4 C18 C19 109.2(3) . .
C19 C18 C15 127.7(4) . .
C18 C19 H19 128.0 . .
C18 C19 C20 104.0(3) . .
C20 C19 H19 128.0 . .
N5 C20 C19 109.0(3) . .
N5 C20 C21 122.3(4) . .
C19 C20 C21 128.6(4) . .
C22 C21 C20 120.5(3) . .
C22 C21 C25 117.5(3) . .
C25 C21 C20 122.0(4) . .
C21 C22 H22 120.0 . .
C23 C22 C21 120.1(4) . .
C23 C22 H22 120.0 . .
N2 C23 C22 122.5(4) . .
N2 C23 H23 118.7 . .
C22 C23 H23 118.7 . .
N2 C24 H24 118.3 . .
N2 C24 C25 123.4(4) . .
C25 C24 H24 118.3 . .
C21 C25 H25 120.5 . .
C24 C25 C21 119.0(4) . .
C24 C25 H25 120.5 . .
O5 C26 O6 123.3(4) . .
O5 C26 C27 106.1(7) . .
O5 C26 C27A 130.1(7) . .
O6 C26 C27 130.5(7) . .
O6 C26 C27A 106.5(6) . .
O7 C32 C33 125.4(6) . .
O7 C32 C33A 101.7(8) . .
O8 C32 O7 122.7(4) . .
O8 C32 C33 111.8(6) . .
O8 C32 C33A 135.5(8) . .
C28 C27 C26 128.9(11) . .
C31 C27 C26 113.2(12) . .
C31 C27 C28 117.8(12) . .
C27 C28 H28 119.4 . .
C29 C28 C27 121.3(11) . .
C29 C28 H28 119.4 . .
C28 C29 H29 120.0 . .
C28 C29 C30 120.0(11) . 3_664
C30 C29 H29 120.0 3_664 .
C29 C30 C31 120.3(15) 3_664 .
C30 C30 C29 120.8(15) 3_664 3_664
C30 C30 C31 118.9(18) 3_664 .
C27 C31 C30 121.2(13) . .
C27 C31 H31 119.4 . .
C30 C31 H31 119.4 . .
C34 C33 C32 115.9(10) . .
C34 C33 C37 119.4(11) . .
C37 C33 C32 124.6(8) . .
C33 C34 H34 119.8 . .
C33 C34 C35 120.4(10) . .
C35 C34 H34 119.8 . .
C35 C35 C34 119.1(13) 3_768 .
C36 C35 C34 121.9(10) 3_768 .
C36 C35 C35 118.8(12) 3_768 3_768
C35 C36 H36 120.2 3_768 .
C37 C36 C35 119.6(9) . 3_768
C37 C36 H36 120.2 . .
C33 C37 H37 118.8 . .
C36 C37 C33 122.5(9) . .
C36 C37 H37 118.8 . .
C28A C27A C26 115.0(11) . .
C28A C27A C31A 120.6(12) . .
C31A C27A C26 124.3(10) . .
C27A C28A H28A 119.8 . .
C27A C28A C29A 120.4(11) . .
C29A C28A H28A 119.8 . .
C28A C29A C29A 118.1(17) . 3_664
C30A C29A C28A 122.0(12) 3_664 .
C30A C29A C29A 119.8(15) 3_664 3_664
C29A C30A H30A 120.3 3_664 .
C31A C30A C29A 119.5(10) . 3_664
C31A C30A H30A 120.3 . .
C27A C31A H31A 119.2 . .
C30A C31A C27A 121.5(10) . .
C30A C31A H31A 119.2 . .
C34A C33A C32 127.8(14) . .
C37A C33A C32 112.1(13) . .
C37A C33A C34A 119.9(15) . .
C33A C34A H34A 119.7 . .
C35A C34A C33A 120.7(14) . .
C35A C34A H34A 119.7 . .
C34A C35A H35A 119.5 . .
C34A C35A C36A 120.9(13) . 3_768
C36A C35A H35A 119.5 3_768 .
C36A C36A C35A 116.2(19) 3_768 3_768
C37A C36A C35A 123.2(17) . 3_768
C37A C36A C36A 120(2) . 3_768
C33A C37A C36A 121.6(15) . .
C33A C37A H37A 119.2 . .
C36A C37A H37A 119.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.952(3) 4_565
Zn1 O2 2.019(3) .
Zn1 O7 1.961(3) .
Zn1 N1 2.010(3) .
Zn2 O3 1.954(3) 4_465
Zn2 O4 2.027(3) 1_454
Zn2 O6 1.954(3) .
Zn2 N2 2.001(3) .
O1 Zn1 1.952(3) 4_566
O1 C1 1.265(4) .
O2 C1 1.258(4) .
O3 Zn2 1.954(3) 4_666
O3 C12 1.258(4) .
O4 Zn2 2.027(3) 1_656
O4 C12 1.260(4) .
O5 C26 1.241(6) .
O6 C26 1.264(6) .
O7 C32 1.273(6) .
O8 C32 1.226(6) .
N1 C13 1.349(5) .
N1 C17 1.336(5) .
N2 C23 1.342(5) .
N2 C24 1.334(5) .
N4 H4 0.8600 .
N4 N5 1.331(5) .
N4 C18 1.334(5) .
N5 C20 1.350(5) .
C1 C2 1.506(5) .
C2 C3 1.428(5) .
C2 C7 1.359(5) .
C3 H3 0.9300 .
C3 C4 1.355(5) .
C4 H4A 0.9300 .
C4 C5 1.413(5) .
C5 C6 1.416(5) .
C5 C11 1.419(5) .
C6 C7 1.425(5) .
C6 C8 1.422(5) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C8 C9 1.353(5) .
C9 H9 0.9300 .
C9 C10 1.419(5) .
C10 C11 1.373(5) .
C10 C12 1.498(5) .
C11 H11 0.9300 .
C13 H13 0.9300 .
C13 C14 1.379(5) .
C14 H14 0.9300 .
C14 C15 1.385(6) .
C15 C16 1.389(5) .
C15 C18 1.466(5) .
C16 H16 0.9300 .
C16 C17 1.391(5) .
C17 H17 0.9300 .
C18 C19 1.394(5) .
C19 H19 0.9300 .
C19 C20 1.397(5) .
C20 C21 1.461(5) .
C21 C22 1.384(6) .
C21 C25 1.390(5) .
C22 H22 0.9300 .
C22 C23 1.377(5) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C24 C25 1.384(5) .
C25 H25 0.9300 .
C26 C27 1.515(16) .
C26 C27A 1.544(15) .
C32 C33 1.508(13) .
C32 C33A 1.553(19) .
C27 C28 1.438(18) .
C27 C31 1.376(14) .
C28 H28 0.9300 .
C28 C29 1.345(14) .
C29 H29 0.9300 .
C29 C30 1.430(19) 3_664
C30 C29 1.430(19) 3_664
C30 C30 1.35(4) 3_664
C30 C31 1.440(17) .
C31 H31 0.9300 .
C33 C34 1.355(11) .
C33 C37 1.404(14) .
C34 H34 0.9300 .
C34 C35 1.437(13) .
C35 C35 1.42(2) 3_768
C35 C36 1.410(13) 3_768
C36 C35 1.410(13) 3_768
C36 H36 0.9300 .
C36 C37 1.365(12) .
C37 H37 0.9300 .
C27A C28A 1.352(16) .
C27A C31A 1.402(15) .
C28A H28A 0.9300 .
C28A C29A 1.418(17) .
C29A C29A 1.44(3) 3_664
C29A C30A 1.395(19) 3_664
C30A C29A 1.395(19) 3_664
C30A H30A 0.9300 .
C30A C31A 1.362(13) .
C31A H31A 0.9300 .
C33A C34A 1.407(19) .
C33A C37A 1.35(2) .
C34A H34A 0.9300 .
C34A C35A 1.354(18) .
C35A H35A 0.9300 .
C35A C36A 1.44(2) 3_768
C36A C35A 1.44(2) 3_768
C36A C36A 1.43(4) 3_768
C36A C37A 1.39(2) .
C37A H37A 0.9300 .
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_4
Zn1 O1 C1 O2 -4.6(6) 4_566 .
Zn1 O1 C1 C2 175.8(3) 4_566 .
Zn1 O2 C1 O1 107.8(4) . .
Zn1 O2 C1 C2 -72.5(5) . .
Zn1 O7 C32 O8 -4.7(6) . .
Zn1 O7 C32 C33 177.0(6) . .
Zn1 O7 C32 C33A 171.9(6) . .
Zn1 N1 C13 C14 173.3(3) . .
Zn1 N1 C17 C16 -172.4(3) . .
Zn2 O3 C12 O4 -6.1(6) 4_666 .
Zn2 O3 C12 C10 175.3(3) 4_666 .
Zn2 O4 C12 O3 110.2(4) 1_656 .
Zn2 O4 C12 C10 -71.2(5) 1_656 .
Zn2 O6 C26 O5 -6.0(6) . .
Zn2 O6 C26 C27 175.4(8) . .
Zn2 O6 C26 C27A 171.2(5) . .
Zn2 N2 C23 C22 172.9(3) . .
Zn2 N2 C24 C25 -172.4(3) . .
O1 C1 C2 C3 -14.4(6) . .
O1 C1 C2 C7 170.6(4) . .
O2 C1 C2 C3 165.9(4) . .
O2 C1 C2 C7 -9.1(6) . .
O5 C26 C27 C28 -4.9(16) . .
O5 C26 C27 C31 173.7(10) . .
O5 C26 C27A C28A -6.1(13) . .
O5 C26 C27A C31A 175.4(8) . .
O6 C26 C27 C28 173.8(10) . .
O6 C26 C27 C31 -7.6(16) . .
O6 C26 C27A C28A 176.9(8) . .
O6 C26 C27A C31A -1.6(12) . .
O7 C32 C33 C34 -7.0(12) . .
O7 C32 C33 C37 176.4(8) . .
O7 C32 C33A C34A -2.4(16) . .
O7 C32 C33A C37A 173.6(11) . .
O8 C32 C33 C34 174.5(7) . .
O8 C32 C33 C37 -2.1(12) . .
O8 C32 C33A C34A 173.5(11) . .
O8 C32 C33A C37A -10.5(18) . .
N1 C13 C14 C15 -0.6(6) . .
N2 C24 C25 C21 -0.5(6) . .
N4 N5 C20 C19 0.1(5) . .
N4 N5 C20 C21 -177.5(4) . .
N4 C18 C19 C20 -0.4(4) . .
N5 N4 C18 C15 -177.6(4) . .
N5 N4 C18 C19 0.5(5) . .
N5 C20 C21 C22 175.4(4) . .
N5 C20 C21 C25 -3.8(6) . .
C1 C2 C3 C4 -170.1(4) . .
C1 C2 C7 C6 171.2(4) . .
C2 C3 C4 C5 -0.2(7) . .
C3 C2 C7 C6 -3.7(6) . .
C3 C4 C5 C6 -5.6(6) . .
C3 C4 C5 C11 170.9(4) . .
C4 C5 C6 C7 6.7(6) . .
C4 C5 C6 C8 -177.3(4) . .
C4 C5 C11 C10 -177.7(4) . .
C5 C6 C7 C2 -2.0(6) . .
C5 C6 C8 C9 -5.7(6) . .
C6 C5 C11 C10 -1.2(6) . .
C6 C8 C9 C10 0.2(7) . .
C7 C2 C3 C4 4.9(7) . .
C7 C6 C8 C9 170.3(4) . .
C8 C6 C7 C2 -178.0(4) . .
C8 C9 C10 C11 4.8(7) . .
C8 C9 C10 C12 -170.8(4) . .
C9 C10 C11 C5 -4.3(6) . .
C9 C10 C12 O3 -16.0(6) . .
C9 C10 C12 O4 165.3(4) . .
C11 C5 C6 C7 -170.0(4) . .
C11 C5 C6 C8 6.1(6) . .
C11 C10 C12 O3 168.5(4) . .
C11 C10 C12 O4 -10.2(6) . .
C12 C10 C11 C5 171.2(4) . .
C13 N1 C17 C16 1.8(6) . .
C13 C14 C15 C16 1.4(6) . .
C13 C14 C15 C18 -177.2(4) . .
C14 C15 C16 C17 -0.7(6) . .
C14 C15 C18 N4 174.3(4) . .
C14 C15 C18 C19 -3.4(6) . .
C15 C16 C17 N1 -0.9(6) . .
C15 C18 C19 C20 177.6(4) . .
C16 C15 C18 N4 -4.2(6) . .
C16 C15 C18 C19 178.1(4) . .
C17 N1 C13 C14 -1.0(6) . .
C18 N4 N5 C20 -0.3(5) . .
C18 C15 C16 C17 177.9(4) . .
C18 C19 C20 N5 0.2(4) . .
C18 C19 C20 C21 177.6(4) . .
C19 C20 C21 C22 -1.6(6) . .
C19 C20 C21 C25 179.1(4) . .
C20 C21 C22 C23 -177.4(4) . .
C20 C21 C25 C24 177.9(4) . .
C21 C22 C23 N2 -0.6(6) . .
C22 C21 C25 C24 -1.4(6) . .
C23 N2 C24 C25 1.8(6) . .
C24 N2 C23 C22 -1.2(6) . .
C25 C21 C22 C23 1.9(6) . .
C26 C27 C28 C29 176.6(12) . .
C26 C27 C31 C30 -177.0(12) . .
C26 C27A C28A C29A -179.3(11) . .
C26 C27A C31A C30A -179.5(9) . .
C32 C33 C34 C35 -176.0(8) . .
C32 C33 C37 C36 179.2(9) . .
C32 C33A C34A C35A 179.7(12) . .
C32 C33A C37A C36A -179.6(14) . .
C27 C26 C27A C28A 4.6(16) . .
C27 C26 C27A C31A -174(3) . .
C27 C28 C29 C30 0(2) . 3_664
C28 C27 C31 C30 2(2) . .
C29 C30 C31 C27 178.2(14) 3_664 .
C30 C30 C31 C27 0(3) 3_664 .
C31 C27 C28 C29 -2(2) . .
C33 C32 C33A C34A -172(3) . .
C33 C32 C33A C37A 3.8(14) . .
C33 C34 C35 C35 -4.9(19) . 3_768
C33 C34 C35 C36 -179.1(10) . 3_768
C34 C33 C37 C36 2.7(16) . .
C35 C36 C37 C33 -1.8(17) 3_768 .
C37 C33 C34 C35 0.8(15) . .
C27A C26 C27 C28 -176(3) . .
C27A C26 C27 C31 2.3(13) . .
C27A C28A C29A C29A -2(3) . 3_664
C27A C28A C29A C30A -178.5(13) . 3_664
C28A C27A C31A C30A 2.1(17) . .
C29A C30A C31A C27A -0.6(17) 3_664 .
C31A C27A C28A C29A -0.8(18) . .
C33A C32 C33 C34 5.3(15) . .
C33A C32 C33 C37 -171(3) . .
C33A C34A C35A C36A -5(2) . 3_768
C34A C33A C37A C36A -3(2) . .
C35A C36A C37A C33A 178.6(16) 3_768 .
C36A C36A C37A C33A 4(4) 3_768 .
C37A C33A C34A C35A 4(2) . .
