#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:33:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180342 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/11/7201101.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_7201101
loop_
_publ_author_name
'Ma, Lu-Fang'
'Wang, Yao-Yu'
'Liu, Jian-Qiang'
'Yang, Guo-Ping'
'Du, Miao'
'Wang, Li-Ya'
_publ_section_title
;
 Delicate substituent effect of isophthalate tectons on the structural
 assembly of diverse 4-connected metal--organic frameworks (MOFs)
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1800
_journal_paper_doi               10.1039/b904977k
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C44 H44 N4 O12 Zn2'
_chemical_formula_weight         951.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.8890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7027(8)
_cell_length_b                   20.8321(13)
_cell_length_c                   16.9577(11)
_cell_measurement_reflns_used    9270
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      2.46
_cell_volume                     4374.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28157
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.163
_exptl_absorpt_correction_T_max  0.7660
_exptl_absorpt_correction_T_min  0.6144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         8145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0392P)²+2.4507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                6560
_reflns_number_total             8145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904977k.txt
_cod_data_source_block           b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7201101
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.23583(2) 0.421927(12) 0.697899(15) 0.03463(8) Uani 1 1 d . . .
Zn2 Zn 0.41505(2) 0.773007(14) 0.413611(16) 0.04085(9) Uani 1 1 d . . .
O1 O 0.32787(19) 0.44260(11) 0.84190(13) 0.0724(6) Uani 1 1 d . . .
O2 O 0.15920(17) 0.45923(9) 0.77995(10) 0.0551(5) Uani 1 1 d . . .
O3 O -0.00390(15) 0.64681(8) 0.90450(10) 0.0491(4) Uani 1 1 d . . .
O4 O 0.00450(17) 0.64216(10) 1.03541(11) 0.0649(6) Uani 1 1 d . . .
O5 O 0.32783(19) 0.50487(13) 1.13534(12) 0.0843(8) Uani 1 1 d . . .
O6 O 0.45109(17) 0.41402(9) 0.67931(15) 0.0707(6) Uani 1 1 d . . .
O7 O 0.31508(14) 0.48129(9) 0.64554(11) 0.0504(4) Uani 1 1 d . . .
O8 O 0.35226(15) 0.65317(10) 0.44516(12) 0.0624(5) Uani 1 1 d . . .
O9 O 0.50665(15) 0.70687(9) 0.47568(11) 0.0540(5) Uani 1 1 d . . .
O10 O 0.76880(14) 0.54958(10) 0.63359(12) 0.0609(5) Uani 1 1 d . . .
N1 N 0.24941(15) 0.32493(9) 0.71459(11) 0.0355(4) Uani 1 1 d . . .
N2 N 0.59875(16) 0.08237(10) 1.10089(11) 0.0387(5) Uani 1 1 d . . .
N3 N 0.37779(16) 0.75326(10) 0.29220(11) 0.0406(5) Uani 1 1 d . . .
N4 N 0.77077(17) 0.70734(10) -0.05746(12) 0.0457(5) Uani 1 1 d . . .
C1 C 0.2137(2) 0.49488(12) 0.91613(14) 0.0443(6) Uani 1 1 d . . .
C2 C 0.1282(2) 0.53713(12) 0.91050(14) 0.0436(6) Uani 1 1 d . . .
H2 H 0.0821 0.5449 0.8606 0.052 Uiso 1 1 calc R . .
C3 C 0.1110(2) 0.56815(12) 0.97941(14) 0.0416(6) Uani 1 1 d . . .
C4 C 0.1777(2) 0.55380(13) 1.05369(15) 0.0492(6) Uani 1 1 d . . .
H4 H 0.1641 0.5722 1.1004 0.059 Uiso 1 1 calc R . .
C5 C 0.2644(2) 0.51256(14) 1.05938(15) 0.0542(7) Uani 1 1 d . . .
C6 C 0.2838(2) 0.48365(13) 0.99029(15) 0.0514(7) Uani 1 1 d . . .
H6 H 0.3433 0.4570 0.9936 0.062 Uiso 1 1 calc R . .
C7 C 0.2372(3) 0.46290(12) 0.84215(16) 0.0496(7) Uani 1 1 d . . .
C8 C 0.0302(2) 0.62163(12) 0.97399(15) 0.0438(6) Uani 1 1 d . . .
C9 C 0.4324(3) 0.4770(3) 1.1432(2) 0.1131(17) Uani 1 1 d . . .
H9A H 0.4250 0.4324 1.1289 0.170 Uiso 1 1 calc R . .
H9B H 0.4723 0.4812 1.1981 0.170 Uiso 1 1 calc R . .
H9C H 0.4701 0.4988 1.1079 0.170 Uiso 1 1 calc R . .
C10 C 0.48116(18) 0.51183(11) 0.61640(13) 0.0351(5) Uani 1 1 d . . .
C11 C 0.43524(19) 0.56002(11) 0.56355(13) 0.0380(5) Uani 1 1 d . . .
H11 H 0.3605 0.5627 0.5465 0.046 Uiso 1 1 calc R . .
C12 C 0.50010(19) 0.60435(11) 0.53583(14) 0.0388(5) Uani 1 1 d . . .
C13 C 0.6110(2) 0.59939(12) 0.56053(15) 0.0438(6) Uani 1 1 d . . .
H13 H 0.6548 0.6291 0.5422 0.053 Uiso 1 1 calc R . .
C14 C 0.65773(19) 0.55051(12) 0.61244(15) 0.0433(6) Uani 1 1 d . . .
C15 C 0.59279(19) 0.50666(12) 0.64043(14) 0.0406(6) Uani 1 1 d . . .
H15 H 0.6237 0.4739 0.6752 0.049 Uiso 1 1 calc R . .
C16 C 0.4131(2) 0.46459(12) 0.64944(14) 0.0409(6) Uani 1 1 d . . .
C17 C 0.4475(2) 0.65759(12) 0.48114(15) 0.0449(6) Uani 1 1 d . . .
C18 C 0.8182(2) 0.50331(18) 0.6927(2) 0.0825(11) Uani 1 1 d . . .
H18A H 0.7913 0.5087 0.7409 0.124 Uiso 1 1 calc R . .
H18B H 0.8951 0.5093 0.7053 0.124 Uiso 1 1 calc R . .
H18C H 0.8015 0.4609 0.6716 0.124 Uiso 1 1 calc R . .
C19 C 0.3213(2) 0.28833(12) 0.68790(14) 0.0418(6) Uani 1 1 d . . .
H19 H 0.3712 0.3081 0.6632 0.050 Uiso 1 1 calc R . .
C20 C 0.3238(2) 0.22262(12) 0.69586(15) 0.0430(6) Uani 1 1 d . . .
H20 H 0.3745 0.1989 0.6762 0.052 Uiso 1 1 calc R . .
C21 C 0.25095(19) 0.19138(11) 0.73307(13) 0.0369(5) Uani 1 1 d . . .
C22 C 0.1770(2) 0.22963(12) 0.76008(14) 0.0420(6) Uani 1 1 d . . .
H22 H 0.1264 0.2111 0.7851 0.050 Uiso 1 1 calc R . .
C23 C 0.17866(19) 0.29501(12) 0.74977(14) 0.0400(5) Uani 1 1 d . . .
H23 H 0.1281 0.3197 0.7682 0.048 Uiso 1 1 calc R . .
C24 C 0.2571(2) 0.12024(12) 0.74571(15) 0.0475(6) Uani 1 1 d . . .
H24A H 0.2627 0.0993 0.6957 0.057 Uiso 1 1 calc R . .
H24B H 0.1914 0.1054 0.7600 0.057 Uiso 1 1 calc R . .
C25 C 0.3545(2) 0.10157(12) 0.81278(14) 0.0441(6) Uani 1 1 d . . .
H25A H 0.3624 0.0552 0.8139 0.053 Uiso 1 1 calc R . .
H25B H 0.4195 0.1200 0.8010 0.053 Uiso 1 1 calc R . .
C26 C 0.3424(2) 0.12447(15) 0.89422(14) 0.0522(7) Uani 1 1 d . . .
H26A H 0.2752 0.1075 0.9037 0.063 Uiso 1 1 calc R . .
H26B H 0.3360 0.1709 0.8923 0.063 Uiso 1 1 calc R . .
C27 C 0.5020(2) 0.10433(14) 1.10834(15) 0.0500(7) Uani 1 1 d . . .
H27 H 0.4912 0.1115 1.1601 0.060 Uiso 1 1 calc R . .
C28 C 0.4184(2) 0.11672(14) 1.04366(15) 0.0498(7) Uani 1 1 d . . .
H28 H 0.3528 0.1317 1.0522 0.060 Uiso 1 1 calc R . .
C29 C 0.43148(19) 0.10697(12) 0.96555(14) 0.0390(5) Uani 1 1 d . . .
C30 C 0.5301(2) 0.08269(12) 0.95787(14) 0.0426(6) Uani 1 1 d . . .
H30 H 0.5421 0.0742 0.9068 0.051 Uiso 1 1 calc R . .
C31 C 0.6103(2) 0.07111(12) 1.02557(14) 0.0409(6) Uani 1 1 d . . .
H31 H 0.6757 0.0547 1.0187 0.049 Uiso 1 1 calc R . .
C32 C 0.3618(2) 0.80177(13) 0.23898(15) 0.0475(6) Uani 1 1 d . . .
H32 H 0.3696 0.8436 0.2586 0.057 Uiso 1 1 calc R . .
C33 C 0.3347(2) 0.79253(14) 0.15697(15) 0.0497(6) Uani 1 1 d . . .
H33 H 0.3240 0.8277 0.1224 0.060 Uiso 1 1 calc R . .
C34 C 0.3231(2) 0.73109(14) 0.12551(15) 0.0462(6) Uani 1 1 d . . .
C35 C 0.3419(2) 0.68134(14) 0.18011(16) 0.0558(7) Uani 1 1 d . . .
H35 H 0.3367 0.6391 0.1618 0.067 Uiso 1 1 calc R . .
C36 C 0.3686(2) 0.69387(13) 0.26213(16) 0.0523(7) Uani 1 1 d . . .
H36 H 0.3806 0.6594 0.2979 0.063 Uiso 1 1 calc R . .
C37 C 0.2940(2) 0.72112(17) 0.03470(15) 0.0604(8) Uani 1 1 d . . .
H37A H 0.2374 0.7510 0.0105 0.072 Uiso 1 1 calc R . .
H37B H 0.2664 0.6779 0.0229 0.072 Uiso 1 1 calc R . .
C38 C 0.3930(3) 0.73124(17) -0.00303(17) 0.0648(8) Uani 1 1 d . . .
H38A H 0.3688 0.7370 -0.0610 0.078 Uiso 1 1 calc R . .
H38B H 0.4311 0.7698 0.0192 0.078 Uiso 1 1 calc R . .
C39 C 0.4670(3) 0.67584(18) 0.0134(2) 0.0814(10) Uani 1 1 d . . .
H39A H 0.4324 0.6387 -0.0159 0.098 Uiso 1 1 calc R . .
H39B H 0.4820 0.6659 0.0707 0.098 Uiso 1 1 calc R . .
C40 C 0.7655(2) 0.69521(15) 0.01842(16) 0.0564(7) Uani 1 1 d . . .
H40 H 0.8298 0.6920 0.0572 0.068 Uiso 1 1 calc R . .
C41 C 0.6705(2) 0.68719(16) 0.04268(17) 0.0609(8) Uani 1 1 d . . .
H41 H 0.6716 0.6802 0.0970 0.073 Uiso 1 1 calc R . .
C42 C 0.5746(3) 0.68938(17) -0.01213(19) 0.0654(8) Uani 1 1 d . . .
C43 C 0.5792(3) 0.7034(2) -0.0910(2) 0.0894(12) Uani 1 1 d . . .
H43 H 0.5157 0.7068 -0.1306 0.107 Uiso 1 1 calc R . .
C44 C 0.6777(2) 0.71248(18) -0.11140(18) 0.0716(10) Uani 1 1 d . . .
H44 H 0.6788 0.7225 -0.1647 0.086 Uiso 1 1 calc R . .
O11 O 0.0546(3) 0.75408(18) 0.1766(2) 0.1397(12) Uani 1 1 d . . .
H1W H 0.0711 0.7194 0.2022 0.210 Uiso 1 1 d R . .
H2W H 0.0679 0.7489 0.1245 0.210 Uiso 1 1 d R . .
O12 O 0.0258(2) 0.60708(14) 0.19345(13) 0.0925(8) Uani 1 1 d . . .
H3W H 0.0182 0.6121 0.1435 0.139 Uiso 1 1 d R . .
H4W H -0.0217 0.5819 0.2026 0.139 Uiso 1 1 d R . .
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
O7 Zn1 O2 116.77(8) . . ?
O7 Zn1 N1 131.35(8) . . ?
O2 Zn1 N1 108.87(7) . . ?
O7 Zn1 N2 95.32(7) . 4_565 ?
O2 Zn1 N2 96.45(8) . 4_565 ?
N1 Zn1 N2 95.47(8) . 4_565 ?
O7 Zn1 C7 109.22(8) . . ?
O2 Zn1 C7 29.03(8) . . ?
N1 Zn1 C7 102.29(8) . . ?
N2 Zn1 C7 125.47(9) 4_565 . ?
O9 Zn2 O3 112.23(8) . 4_675 ?
O9 Zn2 N4 118.09(8) . 4_576 ?
O3 Zn2 N4 111.02(8) 4_675 4_576 ?
O9 Zn2 N3 112.11(8) . . ?
O3 Zn2 N3 95.64(8) 4_675 . ?
N4 Zn2 N3 105.26(8) 4_576 . ?
C7 O2 Zn1 100.80(17) . . ?
C8 O3 Zn2 110.47(16) . 4_576 ?
C5 O5 C9 118.4(2) . . ?
C16 O7 Zn1 113.76(16) . . ?
C17 O9 Zn2 108.32(16) . . ?
C14 O10 C18 117.1(2) . . ?
C23 N1 C19 117.4(2) . . ?
C23 N1 Zn1 118.57(15) . . ?
C19 N1 Zn1 123.88(16) . . ?
C31 N2 C27 116.5(2) . . ?
C31 N2 Zn1 119.25(16) . 4_666 ?
C27 N2 Zn1 123.59(15) . 4_666 ?
C36 N3 C32 117.1(2) . . ?
C36 N3 Zn2 123.47(17) . . ?
C32 N3 Zn2 119.46(17) . . ?
C40 N4 C44 116.9(2) . . ?
C40 N4 Zn2 120.88(18) . 4_675 ?
C44 N4 Zn2 121.82(19) . 4_675 ?
C2 C1 C6 120.3(2) . . ?
C2 C1 C7 121.4(2) . . ?
C6 C1 C7 118.2(2) . . ?
C1 C2 C3 120.3(2) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 118.9(2) . . ?
C4 C3 C8 119.1(2) . . ?
C2 C3 C8 121.6(2) . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
O5 C5 C4 115.5(2) . . ?
O5 C5 C6 124.5(3) . . ?
C4 C5 C6 120.0(2) . . ?
C5 C6 C1 119.5(2) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
O1 C7 O2 122.1(2) . . ?
O1 C7 C1 121.0(3) . . ?
O2 C7 C1 116.9(3) . . ?
O1 C7 Zn1 72.03(15) . . ?
O2 C7 Zn1 50.17(12) . . ?
C1 C7 Zn1 166.3(2) . . ?
O4 C8 O3 122.5(2) . . ?
O4 C8 C3 120.7(2) . . ?
O3 C8 C3 116.7(2) . . ?
O5 C9 H9A 109.5 . . ?
O5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 120.1(2) . . ?
C11 C10 C16 121.5(2) . . ?
C15 C10 C16 118.4(2) . . ?
C10 C11 C12 120.4(2) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 119.3(2) . . ?
C13 C12 C17 121.7(2) . . ?
C11 C12 C17 119.0(2) . . ?
C12 C13 C14 120.7(2) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
O10 C14 C15 123.8(2) . . ?
O10 C14 C13 116.4(2) . . ?
C15 C14 C13 119.8(2) . . ?
C14 C15 C10 119.7(2) . . ?
C14 C15 H15 120.1 . . ?
C10 C15 H15 120.1 . . ?
O6 C16 O7 123.1(2) . . ?
O6 C16 C10 120.9(2) . . ?
O7 C16 C10 116.0(2) . . ?
O8 C17 O9 123.3(2) . . ?
O8 C17 C12 120.2(2) . . ?
O9 C17 C12 116.5(2) . . ?
O10 C18 H18A 109.5 . . ?
O10 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O10 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 C20 122.3(2) . . ?
N1 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C19 C20 C21 120.5(2) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 116.7(2) . . ?
C22 C21 C24 122.7(2) . . ?
C20 C21 C24 120.6(2) . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
N1 C23 C22 123.3(2) . . ?
N1 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
C21 C24 C25 111.4(2) . . ?
C21 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
C21 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C26 C25 C24 111.8(2) . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 C29 116.7(2) . . ?
C25 C26 H26A 108.1 . . ?
C29 C26 H26A 108.1 . . ?
C25 C26 H26B 108.1 . . ?
C29 C26 H26B 108.1 . . ?
H26A C26 H26B 107.3 . . ?
N2 C27 C28 123.4(2) . . ?
N2 C27 H27 118.3 . . ?
C28 C27 H27 118.3 . . ?
C27 C28 C29 120.0(2) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 116.6(2) . . ?
C30 C29 C26 123.1(2) . . ?
C28 C29 C26 120.2(2) . . ?
C31 C30 C29 120.2(2) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
N2 C31 C30 123.2(2) . . ?
N2 C31 H31 118.4 . . ?
C30 C31 H31 118.4 . . ?
N3 C32 C33 122.9(2) . . ?
N3 C32 H32 118.5 . . ?
C33 C32 H32 118.5 . . ?
C32 C33 C34 120.2(2) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 116.8(2) . . ?
C35 C34 C37 123.2(3) . . ?
C33 C34 C37 120.0(3) . . ?
C34 C35 C36 120.2(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
N3 C36 C35 122.8(2) . . ?
N3 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
C34 C37 C38 111.4(2) . . ?
C34 C37 H37A 109.3 . . ?
C38 C37 H37A 109.3 . . ?
C34 C37 H37B 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C39 C38 C37 111.0(3) . . ?
C39 C38 H38A 109.4 . . ?
C37 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C38 C39 C42 111.7(3) . . ?
C38 C39 H39A 109.3 . . ?
C42 C39 H39A 109.3 . . ?
C38 C39 H39B 109.3 . . ?
C42 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
N4 C40 C41 123.6(3) . . ?
N4 C40 H40 118.2 . . ?
C41 C40 H40 118.2 . . ?
C42 C41 C40 120.4(3) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C43 116.4(3) . . ?
C41 C42 C39 121.0(3) . . ?
C43 C42 C39 122.6(3) . . ?
C44 C43 C42 120.4(3) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
N4 C44 C43 122.2(3) . . ?
N4 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
H1W O11 H2W 108.0 . . ?
H3W O12 H4W 109.8 . . ?
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 O7 1.9313(16) . ?
Zn1 O2 2.0228(17) . ?
Zn1 N1 2.0423(19) . ?
Zn1 N2 2.1139(19) 4_565 ?
Zn1 C7 2.587(3) . ?
Zn2 O9 1.9528(18) . ?
Zn2 O3 1.9861(18) 4_675 ?
Zn2 N4 2.042(2) 4_576 ?
Zn2 N3 2.0488(19) . ?
O1 C7 1.228(3) . ?
O2 C7 1.278(3) . ?
O3 C8 1.274(3) . ?
O3 Zn2 1.9862(18) 4_576 ?
O4 C8 1.236(3) . ?
O5 C5 1.368(3) . ?
O5 C9 1.428(4) . ?
O6 C16 1.221(3) . ?
O7 C16 1.280(3) . ?
O8 C17 1.231(3) . ?
O9 C17 1.288(3) . ?
O10 C14 1.376(3) . ?
O10 C18 1.431(3) . ?
N1 C23 1.338(3) . ?
N1 C19 1.344(3) . ?
N2 C31 1.338(3) . ?
N2 C27 1.344(3) . ?
N2 Zn1 2.1140(19) 4_666 ?
N3 C36 1.333(3) . ?
N3 C32 1.340(3) . ?
N4 C40 1.328(3) . ?
N4 C44 1.328(3) . ?
N4 Zn2 2.042(2) 4_675 ?
C1 C2 1.384(3) . ?
C1 C6 1.390(4) . ?
C1 C7 1.508(3) . ?
C2 C3 1.395(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(3) . ?
C3 C8 1.503(4) . ?
C4 C5 1.383(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(3) . ?
C6 H6 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.385(3) . ?
C10 C15 1.389(3) . ?
C10 C16 1.499(3) . ?
C11 C12 1.388(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.381(3) . ?
C12 C17 1.503(3) . ?
C13 C14 1.390(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(3) . ?
C15 H15 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.375(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.392(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.385(3) . ?
C21 C24 1.497(3) . ?
C22 C23 1.374(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.532(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.501(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C29 1.505(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.370(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.386(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.383(3) . ?
C30 C31 1.376(3) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.370(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.382(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.375(4) . ?
C34 C37 1.516(3) . ?
C35 C36 1.381(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.547(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.475(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C42 1.549(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.369(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.358(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.383(4) . ?
C43 C44 1.383(4) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
O11 H1W 0.8442 . ?
O11 H2W 0.9410 . ?
O12 H3W 0.8376 . ?
O12 H4W 0.8396 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O12 H3W O4 0.84 1.91 2.733(3) 167.9 1_554
O11 H1W O12 0.84 2.41 3.105(5) 140.4 .
O12 H4W O2 0.84 2.03 2.847(3) 165.8 3_566
O11 H2W O9 0.94 2.64 3.423(4) 141.4 4_575
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
O7 Zn1 O2 C7 -81.41(16) . . . . ?
N1 Zn1 O2 C7 81.24(16) . . . . ?
N2 Zn1 O2 C7 179.29(15) 4_565 . . . ?
O2 Zn1 O7 C16 127.65(17) . . . . ?
N1 Zn1 O7 C16 -30.3(2) . . . . ?
N2 Zn1 O7 C16 -132.37(17) 4_565 . . . ?
C7 Zn1 O7 C16 97.11(18) . . . . ?
O3 Zn2 O9 C17 177.77(16) 4_675 . . . ?
N4 Zn2 O9 C17 46.67(19) 4_576 . . . ?
N3 Zn2 O9 C17 -75.93(18) . . . . ?
O7 Zn1 N1 C23 -176.31(15) . . . . ?
O2 Zn1 N1 C23 24.46(19) . . . . ?
N2 Zn1 N1 C23 -74.28(17) 4_565 . . . ?
C7 Zn1 N1 C23 53.85(19) . . . . ?
O7 Zn1 N1 C19 -0.5(2) . . . . ?
O2 Zn1 N1 C19 -159.76(18) . . . . ?
N2 Zn1 N1 C19 101.49(19) 4_565 . . . ?
C7 Zn1 N1 C19 -130.37(19) . . . . ?
O9 Zn2 N3 C36 30.6(2) . . . . ?
O3 Zn2 N3 C36 147.4(2) 4_675 . . . ?
N4 Zn2 N3 C36 -99.0(2) 4_576 . . . ?
O9 Zn2 N3 C32 -149.14(18) . . . . ?
O3 Zn2 N3 C32 -32.4(2) 4_675 . . . ?
N4 Zn2 N3 C32 81.3(2) 4_576 . . . ?
C6 C1 C2 C3 -0.9(4) . . . . ?
C7 C1 C2 C3 -177.3(2) . . . . ?
C1 C2 C3 C4 -2.8(4) . . . . ?
C1 C2 C3 C8 170.4(2) . . . . ?
C2 C3 C4 C5 4.1(4) . . . . ?
C8 C3 C4 C5 -169.3(3) . . . . ?
C9 O5 C5 C4 -164.1(4) . . . . ?
C9 O5 C5 C6 14.0(5) . . . . ?
C3 C4 C5 O5 176.6(3) . . . . ?
C3 C4 C5 C6 -1.6(4) . . . . ?
O5 C5 C6 C1 179.9(3) . . . . ?
C4 C5 C6 C1 -2.1(4) . . . . ?
C2 C1 C6 C5 3.3(4) . . . . ?
C7 C1 C6 C5 179.8(3) . . . . ?
Zn1 O2 C7 O1 -4.1(3) . . . . ?
Zn1 O2 C7 C1 174.60(18) . . . . ?
C2 C1 C7 O1 156.7(3) . . . . ?
C6 C1 C7 O1 -19.7(4) . . . . ?
C2 C1 C7 O2 -21.9(4) . . . . ?
C6 C1 C7 O2 161.6(2) . . . . ?
C2 C1 C7 Zn1 -4.2(9) . . . . ?
C6 C1 C7 Zn1 179.3(7) . . . . ?
O7 Zn1 C7 O1 -72.84(17) . . . . ?
O2 Zn1 C7 O1 176.4(3) . . . . ?
N1 Zn1 C7 O1 69.54(17) . . . . ?
N2 Zn1 C7 O1 175.51(15) 4_565 . . . ?
O7 Zn1 C7 O2 110.79(16) . . . . ?
N1 Zn1 C7 O2 -106.84(16) . . . . ?
N2 Zn1 C7 O2 -0.87(19) 4_565 . . . ?
O7 Zn1 C7 C1 90.0(8) . . . . ?
O2 Zn1 C7 C1 -20.8(7) . . . . ?
N1 Zn1 C7 C1 -127.6(8) . . . . ?
N2 Zn1 C7 C1 -21.6(8) 4_565 . . . ?
Zn2 O3 C8 O4 7.1(3) 4_576 . . . ?
Zn2 O3 C8 C3 -168.38(17) 4_576 . . . ?
C4 C3 C8 O4 -17.5(4) . . . . ?
C2 C3 C8 O4 169.3(3) . . . . ?
C4 C3 C8 O3 158.1(2) . . . . ?
C2 C3 C8 O3 -15.1(4) . . . . ?
C15 C10 C11 C12 -1.6(3) . . . . ?
C16 C10 C11 C12 178.0(2) . . . . ?
C10 C11 C12 C13 0.9(4) . . . . ?
C10 C11 C12 C17 -177.6(2) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
C17 C12 C13 C14 178.7(2) . . . . ?
C18 O10 C14 C15 -4.9(4) . . . . ?
C18 O10 C14 C13 174.4(3) . . . . ?
C12 C13 C14 O10 180.0(2) . . . . ?
C12 C13 C14 C15 -0.7(4) . . . . ?
O10 C14 C15 C10 179.3(2) . . . . ?
C13 C14 C15 C10 0.0(4) . . . . ?
C11 C10 C15 C14 1.1(4) . . . . ?
C16 C10 C15 C14 -178.5(2) . . . . ?
Zn1 O7 C16 O6 4.0(3) . . . . ?
Zn1 O7 C16 C10 -174.67(15) . . . . ?
C11 C10 C16 O6 162.1(2) . . . . ?
C15 C10 C16 O6 -18.3(4) . . . . ?
C11 C10 C16 O7 -19.2(3) . . . . ?
C15 C10 C16 O7 160.4(2) . . . . ?
Zn2 O9 C17 O8 6.6(3) . . . . ?
Zn2 O9 C17 C12 -172.41(17) . . . . ?
C13 C12 C17 O8 163.1(3) . . . . ?
C11 C12 C17 O8 -18.4(4) . . . . ?
C13 C12 C17 O9 -17.8(4) . . . . ?
C11 C12 C17 O9 160.7(2) . . . . ?
C23 N1 C19 C20 -0.1(3) . . . . ?
Zn1 N1 C19 C20 -175.90(18) . . . . ?
N1 C19 C20 C21 -0.5(4) . . . . ?
C19 C20 C21 C22 0.7(3) . . . . ?
C19 C20 C21 C24 -176.8(2) . . . . ?
C20 C21 C22 C23 -0.3(3) . . . . ?
C24 C21 C22 C23 177.1(2) . . . . ?
C19 N1 C23 C22 0.5(3) . . . . ?
Zn1 N1 C23 C22 176.51(18) . . . . ?
C21 C22 C23 N1 -0.3(4) . . . . ?
C22 C21 C24 C25 -104.6(3) . . . . ?
C20 C21 C24 C25 72.7(3) . . . . ?
C21 C24 C25 C26 67.4(3) . . . . ?
C24 C25 C26 C29 177.9(2) . . . . ?
C31 N2 C27 C28 -1.6(4) . . . . ?
Zn1 N2 C27 C28 169.2(2) 4_666 . . . ?
N2 C27 C28 C29 -0.4(4) . . . . ?
C27 C28 C29 C30 2.1(4) . . . . ?
C27 C28 C29 C26 -176.1(3) . . . . ?
C25 C26 C29 C30 12.8(4) . . . . ?
C25 C26 C29 C28 -169.2(2) . . . . ?
C28 C29 C30 C31 -1.8(4) . . . . ?
C26 C29 C30 C31 176.3(2) . . . . ?
C27 N2 C31 C30 1.9(4) . . . . ?
Zn1 N2 C31 C30 -169.36(19) 4_666 . . . ?
C29 C30 C31 N2 -0.2(4) . . . . ?
C36 N3 C32 C33 1.5(4) . . . . ?
Zn2 N3 C32 C33 -178.7(2) . . . . ?
N3 C32 C33 C34 -0.4(4) . . . . ?
C32 C33 C34 C35 -1.1(4) . . . . ?
C32 C33 C34 C37 -179.5(2) . . . . ?
C33 C34 C35 C36 1.5(4) . . . . ?
C37 C34 C35 C36 179.7(3) . . . . ?
C32 N3 C36 C35 -1.2(4) . . . . ?
Zn2 N3 C36 C35 179.1(2) . . . . ?
C34 C35 C36 N3 -0.3(4) . . . . ?
C35 C34 C37 C38 -100.8(3) . . . . ?
C33 C34 C37 C38 77.4(3) . . . . ?
C34 C37 C38 C39 75.6(4) . . . . ?
C37 C38 C39 C42 -171.1(3) . . . . ?
C44 N4 C40 C41 0.8(5) . . . . ?
Zn2 N4 C40 C41 174.2(2) 4_675 . . . ?
N4 C40 C41 C42 2.2(5) . . . . ?
C40 C41 C42 C43 -3.4(5) . . . . ?
C40 C41 C42 C39 175.8(3) . . . . ?
C38 C39 C42 C41 120.2(4) . . . . ?
C38 C39 C42 C43 -60.6(5) . . . . ?
C41 C42 C43 C44 2.0(6) . . . . ?
C39 C42 C43 C44 -177.3(4) . . . . ?
C40 N4 C44 C43 -2.3(5) . . . . ?
Zn2 N4 C44 C43 -175.6(3) 4_675 . . . ?
C42 C43 C44 N4 0.9(6) . . . . ?
