#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/62/2016250.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2016250
loop_
_publ_author_name
'E Yang'
'Xu-Chun Song'
'Li-Hua Wang'
'You-Dan Lin'
_publ_section_title
catena-Poly[[aqua(1,10-phenanthroline-κ²N,N')zinc(II)]-μ-5-[4-(hydroxymethyl)benzyloxy]isophthalato-κ³O¹,O^1'^:O³-[aqua(1,10-phenanthroline-κ²N,N')zinc(II)]-μ-5-[4-(hydroxymethyl)benzyloxy]isophthalato-κ²O¹:O³]
_journal_coeditor_code           FG3050
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m481
_journal_page_last               m483
_journal_paper_doi               10.1107/S0108270107046240
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn2 (C16 H12 O6)2 (C12 H8 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C56 H44 N4 O14 Zn2'
_chemical_formula_sum            'C56 H44 N4 O14 Zn2'
_chemical_formula_weight         1127.73
_chemical_name_systematic
;
catena-Poly[[aqua(1,10-phenanthroline-κ²N,N')zinc(II)]-
μ-5-[4-(hydroxymethyl)benzyloxy]isophthalato-κ³O¹,O^1'^:O³-
[aqua(1,10-phenanthroline-κ²N,N')zinc(II)]-
μ-5-[4-(hydroxymethyl)benzyloxy]isophthalato-κ²O¹:O³]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                105.2220(10)
_cell_angle_beta                 92.6320(10)
_cell_angle_gamma                103.8860(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6016(2)
_cell_length_b                   12.2791(3)
_cell_length_c                   19.6827(5)
_cell_measurement_reflns_used    5392
_cell_measurement_temperature    263(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.08
_cell_volume                     2383.82(10)
_computing_cell_refinement       'SAINT (Siemens,1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens,1996)'
_computing_molecular_graphics
;
DIAMOND (Version 2.1c; Bergerhoff et al.,  1996)
;
_computing_publication_material  'SHELXTL (Siemens, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      263(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Siemens SMART 1K CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12481
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_T_max  0.8990
_exptl_absorpt_correction_T_min  0.7726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.688
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         8350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0526P)²+16.9982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.2002
_reflns_number_gt                6518
_reflns_number_total             8350
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fg3050.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (11 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (11 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2016250
_cod_database_fobs_code          2016250
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Zn Zn1 0.63125(7) 1.48016(7) 0.70015(4) 0.0282(2) Uani d . 1
Zn Zn2 0.63680(8) 0.97569(7) 0.18555(4) 0.0293(2) Uani d . 1
N N1 0.8383(5) 1.0610(5) 0.1896(3) 0.0339(13) Uani d . 1
N N2 0.7366(5) 0.8842(5) 0.2441(3) 0.0370(13) Uani d . 1
N N3 0.7507(6) 1.3952(5) 0.7539(3) 0.0394(14) Uani d . 1
N N4 0.8258(5) 1.5617(5) 0.6882(3) 0.0330(13) Uani d . 1
O O1W 0.5801(5) 1.1057(4) 0.1475(3) 0.0437(12) Uani d . 1
H H1c 0.5648 1.1551 0.1808 0.065 Uiso calc R 1
H H1d 0.503(9) 1.082(8) 0.109(5) 0.08(3) Uiso d . 1
O O1 -0.3751(5) -0.0002(5) -0.0376(3) 0.0512(14) Uani d . 1
H H1 -0.3814 -0.0319 -0.0056 0.077 Uiso calc R 1
O O2W 0.5530(5) 1.5972(5) 0.6575(3) 0.0479(13) Uani d . 1
H H2C 0.4968 1.5593 0.6242 0.072 Uiso calc R 1
H H2D 0.526(10) 1.653(9) 0.684(5) 0.09(4) Uiso d . 1
O O2 -0.3546(5) 0.5365(5) 0.4586(3) 0.0543(14) Uani d . 1
H H2A -0.3686 0.5032 0.4896 0.082 Uiso calc R 1
O O3 0.6673(6) 0.6400(5) -0.1768(3) 0.0647(18) Uani d . 1
O O4 0.5108(5) 0.4806(5) -0.2237(2) 0.0457(13) Uani d . 1
O O5 0.2704(5) 0.9374(4) 0.4612(3) 0.0454(13) Uani d . 1
O O6 0.2302(4) 0.4257(4) -0.0370(2) 0.0399(12) Uani d . 1
O O7 0.5578(6) 1.2102(5) 0.2881(3) 0.0543(15) Uani d . 1
O O8 0.5509(6) 1.0224(4) 0.2742(3) 0.0494(14) Uani d . 1
O O9 0.6426(5) 1.4194(4) 0.5551(2) 0.0464(13) Uani d . 1
O O10 0.5319(5) 1.3324(4) 0.6270(2) 0.0394(12) Uani d . 1
O O11 0.4969(5) 0.8197(4) 0.1316(2) 0.0449(13) Uani d . 1
O O12 0.6428(5) 0.8862(4) 0.0670(2) 0.0418(12) Uani d . 1
C C1 -0.1462(7) 0.1111(6) -0.0345(4) 0.0361(16) Uani d . 1
C C2 -0.0211(7) 0.1088(6) -0.0467(4) 0.0428(18) Uani d . 1
H H2B -0.0040 0.0380 -0.0692 0.051 Uiso calc R 1
C C3 0.0809(7) 0.2095(6) -0.0264(4) 0.0388(16) Uani d . 1
H H3 0.1654 0.2059 -0.0355 0.047 Uiso calc R 1
C C4 0.0573(7) 0.3169(6) 0.0076(3) 0.0337(15) Uani d . 1
C C5 -0.0693(7) 0.3173(6) 0.0213(4) 0.0384(16) Uani d . 1
H H5 -0.0872 0.3872 0.0448 0.046 Uiso calc R 1
C C6 -0.1708(7) 0.2149(6) 0.0006(4) 0.0413(17) Uani d . 1
H H6 -0.2552 0.2169 0.0106 0.050 Uiso calc R 1
C C7 -0.2556(8) -0.0019(7) -0.0646(5) 0.057(2) Uani d . 1
H H7A -0.2695 -0.0173 -0.1157 0.068 Uiso calc R 1
H H7B -0.2268 -0.0661 -0.0550 0.068 Uiso calc R 1
C C8 0.1685(7) 0.4254(6) 0.0262(3) 0.0353(16) Uani d . 1
H H8A 0.1362 0.4945 0.0418 0.042 Uiso calc R 1
H H8B 0.2299 0.4244 0.0640 0.042 Uiso calc R 1
C C9 0.5012(6) 0.5871(6) -0.1053(3) 0.0290(14) Uani d . 1
C C10 0.5482(6) 0.6885(6) -0.0496(3) 0.0319(15) Uani d . 1
H H10 0.6175 0.7478 -0.0544 0.038 Uiso calc R 1
C C11 0.4912(6) 0.7010(5) 0.0131(3) 0.0276(14) Uani d . 1
C C12 0.3854(6) 0.6142(5) 0.0204(3) 0.0292(14) Uani d . 1
H H12 0.3474 0.6229 0.0625 0.035 Uiso calc R 1
C C13 0.3370(6) 0.5134(6) -0.0364(3) 0.0288(14) Uani d . 1
C C14 0.3975(6) 0.4996(6) -0.0977(3) 0.0292(14) Uani d . 1
H H14 0.3682 0.4307 -0.1343 0.035 Uiso calc R 1
C C15 0.5653(7) 0.5709(6) -0.1724(3) 0.0371(16) Uani d . 1
C C16 0.5470(6) 0.8082(6) 0.0738(4) 0.0327(15) Uani d . 1
C C17 0.8880(8) 1.1430(6) 0.1590(4) 0.0411(17) Uani d . 1
H H17 0.8309 1.1685 0.1334 0.049 Uiso calc R 1
C C18 1.0226(8) 1.1933(6) 0.1633(4) 0.046(2) Uani d . 1
H H18 1.0534 1.2496 0.1401 0.056 Uiso calc R 1
C C19 1.1086(8) 1.1587(7) 0.2019(4) 0.0459(19) Uani d . 1
H H19 1.1981 1.1927 0.2062 0.055 Uiso calc R 1
C C20 1.0590(7) 1.0705(6) 0.2351(4) 0.0402(17) Uani d . 1
C C21 1.1385(8) 1.0292(8) 0.2765(4) 0.053(2) Uani d . 1
H H21 1.2285 1.0616 0.2829 0.063 Uiso calc R 1
C C22 1.0880(8) 0.9433(7) 0.3074(4) 0.050(2) Uani d . 1
H H22 1.1430 0.9184 0.3347 0.059 Uiso calc R 1
C C23 0.9485(7) 0.8914(6) 0.2973(4) 0.0393(17) Uani d . 1
C C24 0.8906(8) 0.8004(7) 0.3259(4) 0.050(2) Uani d . 1
H H24 0.9414 0.7713 0.3529 0.060 Uiso calc R 1
C C25 0.7585(8) 0.7558(7) 0.3135(4) 0.050(2) Uani d . 1
H H25 0.7175 0.6966 0.3326 0.060 Uiso calc R 1
C C26 0.6857(8) 0.7995(7) 0.2721(4) 0.0477(19) Uani d . 1
H H26 0.5957 0.7673 0.2637 0.057 Uiso calc R 1
C C27 0.8685(6) 0.9308(5) 0.2571(3) 0.0310(15) Uani d . 1
C C28 0.9221(6) 1.0230(6) 0.2260(3) 0.0313(15) Uani d . 1
C C29 -0.1206(7) 0.6371(6) 0.4644(4) 0.0413(17) Uani d . 1
C C30 0.0053(7) 0.6274(6) 0.4551(4) 0.0397(17) Uani d . 1
H H30 0.0187 0.5543 0.4345 0.048 Uiso calc R 1
C C31 0.1103(7) 0.7231(6) 0.4755(4) 0.0440(18) Uani d . 1
H H31 0.1939 0.7142 0.4687 0.053 Uiso calc R 1
C C32 0.0937(7) 0.8343(6) 0.5066(4) 0.0369(16) Uani d . 1
C C33 -0.0307(7) 0.8437(6) 0.5174(4) 0.0425(17) Uani d . 1
H H33 -0.0439 0.9165 0.5389 0.051 Uiso calc R 1
C C34 -0.1376(7) 0.7458(7) 0.4967(4) 0.0440(18) Uani d . 1
H H34 -0.2211 0.7539 0.5048 0.053 Uiso calc R 1
C C35 -0.2342(8) 0.5275(7) 0.4347(5) 0.053(2) Uani d . 1
H H35A -0.2442 0.5091 0.3834 0.063 Uiso calc R 1
H H35B -0.2116 0.4626 0.4471 0.063 Uiso calc R 1
C C36 0.2112(8) 0.9385(6) 0.5255(4) 0.0425(18) Uani d . 1
H H36A 0.1847 1.0102 0.5429 0.051 Uiso calc R 1
H H36B 0.2720 0.9324 0.5618 0.051 Uiso calc R 1
C C37 0.4962(6) 1.1249(6) 0.3819(3) 0.0309(14) Uani d . 1
C C38 0.5412(6) 1.2263(6) 0.4379(3) 0.0323(15) Uani d . 1
H H38 0.5953 1.2928 0.4303 0.039 Uiso calc R 1
C C39 0.5053(6) 1.2282(5) 0.5048(3) 0.0297(14) Uani d . 1
C C40 0.4156(6) 1.1330(6) 0.5158(3) 0.0322(15) Uani d . 1
H H40 0.3898 1.1353 0.5606 0.039 Uiso calc R 1
C C41 0.3647(6) 1.0339(6) 0.4586(3) 0.0329(15) Uani d . 1
C C42 0.4105(6) 1.0285(6) 0.3932(3) 0.0309(15) Uani d . 1
H H42 0.3834 0.9594 0.3565 0.037 Uiso calc R 1
C C43 0.5382(6) 1.1205(6) 0.3088(3) 0.0331(15) Uani d . 1
C C44 0.5642(7) 1.3356(6) 0.5661(3) 0.0338(15) Uani d . 1
C C45 0.7122(10) 1.3107(8) 0.7861(4) 0.060(2) Uani d . 1
H H45 0.6231 1.2770 0.7837 0.072 Uiso calc R 1
C C46 0.7972(11) 1.2714(9) 0.8224(5) 0.067(3) Uani d . 1
H H46 0.7659 1.2115 0.8429 0.080 Uiso calc R 1
C C47 0.9258(11) 1.3206(9) 0.8279(4) 0.068(3) Uani d . 1
H H47 0.9837 1.2961 0.8536 0.082 Uiso calc R 1
C C48 0.9745(9) 1.4084(8) 0.7955(4) 0.053(2) Uani d . 1
C C49 1.1082(10) 1.4668(10) 0.7971(5) 0.073(3) Uani d . 1
H H49 1.1708 1.4475 0.8230 0.088 Uiso calc R 1
C C50 1.1486(8) 1.5482(9) 0.7633(5) 0.066(3) Uani d . 1
H H50 1.2377 1.5822 0.7655 0.079 Uiso calc R 1
C C51 1.0560(7) 1.5836(7) 0.7236(4) 0.0444(19) Uani d . 1
C C52 1.0886(8) 1.6664(7) 0.6858(4) 0.054(2) Uani d . 1
H H52 1.1761 1.7030 0.6852 0.064 Uiso calc R 1
C C53 0.9937(9) 1.6935(7) 0.6500(4) 0.056(2) Uani d . 1
H H53 1.0153 1.7476 0.6243 0.067 Uiso calc R 1
C C54 0.8629(8) 1.6388(6) 0.6525(4) 0.0433(18) Uani d . 1
H H54 0.7985 1.6577 0.6277 0.052 Uiso calc R 1
C C55 0.9218(7) 1.5318(6) 0.7225(3) 0.0381(17) Uani d . 1
C C56 0.8807(7) 1.4431(7) 0.7584(4) 0.0411(17) Uani d . 1
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'
Zn Zn 0.3201 1.2651 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O10 Zn1 O4 . 1_566 99.6(2)
O10 Zn1 N4 . . 119.6(2)
O4 Zn1 N4 1_566 . 139.1(2)
O10 Zn1 O2W . . 96.3(2)
O4 Zn1 O2W 1_566 . 94.1(2)
N4 Zn1 O2W . . 92.6(2)
O10 Zn1 N3 . . 95.6(2)
O4 Zn1 N3 1_566 . 89.7(2)
N4 Zn1 N3 . . 76.4(2)
O2W Zn1 N3 . . 166.8(2)
O10 Zn1 O3 . 1_566 153.87(18)
O4 Zn1 O3 1_566 1_566 54.26(18)
N4 Zn1 O3 . 1_566 86.08(18)
O2W Zn1 O3 . 1_566 86.4(2)
N3 Zn1 O3 . 1_566 85.5(2)
O10 Zn1 C15 . 1_566 127.1(2)
O4 Zn1 C15 1_566 1_566 27.5(2)
N4 Zn1 C15 . 1_566 112.2(2)
O2W Zn1 C15 . 1_566 91.0(2)
N3 Zn1 C15 . 1_566 86.5(2)
O3 Zn1 C15 1_566 1_566 26.79(18)
O8 Zn2 O11 . . 99.5(2)
O8 Zn2 O1W . . 90.2(2)
O11 Zn2 O1W . . 104.1(2)
O8 Zn2 N1 . . 116.7(2)
O11 Zn2 N1 . . 140.7(2)
O1W Zn2 N1 . . 91.1(2)
O8 Zn2 N2 . . 85.9(2)
O11 Zn2 N2 . . 92.0(2)
O1W Zn2 N2 . . 163.9(2)
N1 Zn2 N2 . . 76.7(2)
O8 Zn2 O12 . . 155.7(2)
O11 Zn2 O12 . . 59.23(17)
O1W Zn2 O12 . . 84.47(19)
N1 Zn2 O12 . . 87.23(18)
N2 Zn2 O12 . . 105.2(2)
O8 Zn2 C16 . . 128.7(2)
O11 Zn2 C16 . . 29.8(2)
O1W Zn2 C16 . . 96.1(2)
N1 Zn2 C16 . . 114.0(2)
N2 Zn2 C16 . . 98.5(2)
O12 Zn2 C16 . . 29.52(19)
C17 N1 C28 . . 118.1(6)
C17 N1 Zn2 . . 126.8(5)
C28 N1 Zn2 . . 115.1(4)
C26 N2 C27 . . 117.5(6)
C26 N2 Zn2 . . 129.1(5)
C27 N2 Zn2 . . 113.1(4)
C45 N3 C56 . . 117.1(7)
C45 N3 Zn1 . . 129.5(6)
C56 N3 Zn1 . . 113.2(5)
C54 N4 C55 . . 117.5(6)
C54 N4 Zn1 . . 126.8(5)
C55 N4 Zn1 . . 115.7(4)
Zn2 O1W H1c . . 109.5
Zn2 O1W H1d . . 120(5)
H1c O1W H1d . . 107.1
C7 O1 H1 . . 109.5
Zn1 O2W H2c . . 109.5
Zn1 O2W H2d . . 123(7)
H2c O2W H2d . . 109.6
C35 O2 H2A . . 109.5
C15 O3 Zn1 . 1_544 78.0(4)
C15 O4 Zn1 . 1_544 105.8(4)
C41 O5 C36 . . 119.1(5)
C13 O6 C8 . . 120.1(5)
C43 O8 Zn2 . . 131.0(5)
C44 O10 Zn1 . . 109.7(4)
C16 O11 Zn2 . . 94.8(4)
C16 O12 Zn2 . . 85.3(4)
C2 C1 C6 . . 119.3(7)
C2 C1 C7 . . 118.2(7)
C6 C1 C7 . . 122.3(7)
C1 C2 C3 . . 121.4(7)
C1 C2 H2B . . 119.3
C3 C2 H2B . . 119.3
C2 C3 C4 . . 120.2(7)
C2 C3 H3 . . 119.9
C4 C3 H3 . . 119.9
C5 C4 C3 . . 117.7(6)
C5 C4 C8 . . 123.2(6)
C3 C4 C8 . . 119.1(6)
C4 C5 C6 . . 121.3(7)
C4 C5 H5 . . 119.4
C6 C5 H5 . . 119.4
C1 C6 C5 . . 120.1(7)
C1 C6 H6 . . 120.0
C5 C6 H6 . . 120.0
O1 C7 C1 . . 114.8(7)
O1 C7 H7A . . 108.6
C1 C7 H7A . . 108.6
O1 C7 H7B . . 108.6
C1 C7 H7B . . 108.6
H7A C7 H7B . . 107.5
O6 C8 C4 . . 106.2(5)
O6 C8 H8A . . 110.5
C4 C8 H8A . . 110.5
O6 C8 H8B . . 110.5
C4 C8 H8B . . 110.5
H8A C8 H8B . . 108.7
C14 C9 C10 . . 119.6(6)
C14 C9 C15 . . 120.2(6)
C10 C9 C15 . . 120.2(6)
C11 C10 C9 . . 119.8(6)
C11 C10 H10 . . 120.1
C9 C10 H10 . . 120.1
C10 C11 C12 . . 120.6(5)
C10 C11 C16 . . 119.2(6)
C12 C11 C16 . . 120.2(6)
C11 C12 C13 . . 119.2(6)
C11 C12 H12 . . 120.4
C13 C12 H12 . . 120.4
O6 C13 C14 . . 115.7(5)
O6 C13 C12 . . 124.5(5)
C14 C13 C12 . . 119.8(6)
C13 C14 C9 . . 120.9(6)
C13 C14 H14 . . 119.6
C9 C14 H14 . . 119.6
O3 C15 O4 . . 121.8(6)
O3 C15 C9 . . 121.1(6)
O4 C15 C9 . . 117.0(6)
O3 C15 Zn1 . 1_544 75.2(4)
O4 C15 Zn1 . 1_544 46.7(3)
C9 C15 Zn1 . 1_544 163.2(5)
O12 C16 O11 . . 120.5(6)
O12 C16 C11 . . 119.9(6)
O11 C16 C11 . . 119.7(6)
O12 C16 Zn2 . . 65.2(3)
O11 C16 Zn2 . . 55.5(3)
C11 C16 Zn2 . . 173.8(5)
N1 C17 C18 . . 123.1(7)
N1 C17 H17 . . 118.4
C18 C17 H17 . . 118.4
C19 C18 C17 . . 119.5(7)
C19 C18 H18 . . 120.2
C17 C18 H18 . . 120.2
C18 C19 C20 . . 118.9(7)
C18 C19 H19 . . 120.5
C20 C19 H19 . . 120.5
C21 C20 C28 . . 119.2(7)
C21 C20 C19 . . 123.6(7)
C28 C20 C19 . . 117.2(7)
C22 C21 C20 . . 122.3(7)
C22 C21 H21 . . 118.8
C20 C21 H21 . . 118.8
C21 C22 C23 . . 119.4(7)
C21 C22 H22 . . 120.3
C23 C22 H22 . . 120.3
C27 C23 C24 . . 118.4(7)
C27 C23 C22 . . 119.2(7)
C24 C23 C22 . . 122.4(7)
C25 C24 C23 . . 118.6(7)
C25 C24 H24 . . 120.7
C23 C24 H24 . . 120.7
C24 C25 C26 . . 119.3(7)
C24 C25 H25 . . 120.4
C26 C25 H25 . . 120.4
N2 C26 C25 . . 123.8(7)
N2 C26 H26 . . 118.1
C25 C26 H26 . . 118.1
N2 C27 C23 . . 122.4(6)
N2 C27 C28 . . 116.7(6)
C23 C27 C28 . . 121.0(6)
N1 C28 C20 . . 123.0(6)
N1 C28 C27 . . 118.2(6)
C20 C28 C27 . . 118.8(6)
C34 C29 C30 . . 118.3(7)
C34 C29 C35 . . 123.5(7)
C30 C29 C35 . . 118.1(7)
C31 C30 C29 . . 121.2(7)
C31 C30 H30 . . 119.4
C29 C30 H30 . . 119.4
C30 C31 C32 . . 120.9(7)
C30 C31 H31 . . 119.6
C32 C31 H31 . . 119.6
C33 C32 C31 . . 118.0(7)
C33 C32 C36 . . 122.7(7)
C31 C32 C36 . . 119.3(6)
C32 C33 C34 . . 121.0(7)
C32 C33 H33 . . 119.5
C34 C33 H33 . . 119.5
C29 C34 C33 . . 120.5(7)
C29 C34 H34 . . 119.7
C33 C34 H34 . . 119.7
O2 C35 C29 . . 115.0(7)
O2 C35 H35A . . 108.5
C29 C35 H35A . . 108.5
O2 C35 H35B . . 108.5
C29 C35 H35B . . 108.5
H35A C35 H35B . . 107.5
O5 C36 C32 . . 105.9(6)
O5 C36 H36A . . 110.5
C32 C36 H36A . . 110.5
O5 C36 H36B . . 110.5
C32 C36 H36B . . 110.5
H36A C36 H36B . . 108.7
C42 C37 C38 . . 119.4(6)
C42 C37 C43 . . 120.1(5)
C38 C37 C43 . . 120.5(6)
C39 C38 C37 . . 120.0(6)
C39 C38 H38 . . 120.0
C37 C38 H38 . . 120.0
C38 C39 C40 . . 120.7(6)
C38 C39 C44 . . 119.1(6)
C40 C39 C44 . . 120.2(6)
C39 C40 C41 . . 119.0(6)
C39 C40 H40 . . 120.5
C41 C40 H40 . . 120.5
O5 C41 C42 . . 115.3(6)
O5 C41 C40 . . 124.9(6)
C42 C41 C40 . . 119.9(6)
C37 C42 C41 . . 120.6(6)
C37 C42 H42 . . 119.7
C41 C42 H42 . . 119.7
O7 C43 O8 . . 125.8(6)
O7 C43 C37 . . 119.6(6)
O8 C43 C37 . . 114.5(6)
O9 C44 O10 . . 123.6(6)
O9 C44 C39 . . 119.2(6)
O10 C44 C39 . . 117.2(6)
N3 C45 C46 . . 123.7(9)
N3 C45 H45 . . 118.1
C46 C45 H45 . . 118.1
C47 C46 C45 . . 119.0(9)
C47 C46 H46 . . 120.5
C45 C46 H46 . . 120.5
C46 C47 C48 . . 121.1(9)
C46 C47 H47 . . 119.4
C48 C47 H47 . . 119.4
C47 C48 C56 . . 116.4(8)
C47 C48 C49 . . 126.4(9)
C56 C48 C49 . . 117.2(9)
C50 C49 C48 . . 123.4(9)
C50 C49 H49 . . 118.3
C48 C49 H49 . . 118.3
C49 C50 C51 . . 120.8(9)
C49 C50 H50 . . 119.6
C51 C50 H50 . . 119.6
C52 C51 C55 . . 116.8(7)
C52 C51 C50 . . 125.1(8)
C55 C51 C50 . . 118.1(8)
C53 C52 C51 . . 120.4(7)
C53 C52 H52 . . 119.8
C51 C52 H52 . . 119.8
C52 C53 C54 . . 118.9(8)
C52 C53 H53 . . 120.6
C54 C53 H53 . . 120.6
N4 C54 C53 . . 123.5(8)
N4 C54 H54 . . 118.2
C53 C54 H54 . . 118.2
N4 C55 C51 . . 122.8(7)
N4 C55 C56 . . 117.2(6)
C51 C55 C56 . . 120.0(7)
N3 C56 C48 . . 122.7(7)
N3 C56 C55 . . 117.0(6)
C48 C56 C55 . . 120.4(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O10 . 2.012(5) yes
Zn1 O4 1_566 2.013(5) yes
Zn1 N4 . 2.119(5) yes
Zn1 O2W . 2.145(5) yes
Zn1 N3 . 2.215(6) yes
Zn1 O3 1_566 2.631(6) ?
Zn1 C15 1_566 2.662(6) ?
Zn2 O8 . 2.018(5) yes
Zn2 O11 . 2.102(5) yes
Zn2 O1W . 2.126(5) yes
Zn2 N1 . 2.129(6) yes
Zn2 N2 . 2.201(6) yes
Zn2 O12 . 2.315(5) yes
Zn2 C16 . 2.543(7) ?
N1 C17 . 1.323(9) ?
N1 C28 . 1.355(9) ?
N2 C26 . 1.318(9) ?
N2 C27 . 1.362(8) ?
N3 C45 . 1.346(10) ?
N3 C56 . 1.351(9) ?
N4 C54 . 1.319(9) ?
N4 C55 . 1.368(9) ?
O1W H1C . 0.8200 ?
O1W H1D . 1.02(10) ?
O1 C7 . 1.399(9) ?
O1 H1 . 0.8200 ?
O2W H2C . 0.8200 ?
O2W H2D . 0.86(10) ?
O2 C35 . 1.399(9) ?
O2 H2A . 0.8200 ?
O3 C15 . 1.227(8) ?
O3 Zn1 1_544 2.631(6) ?
O4 C15 . 1.277(8) ?
O4 Zn1 1_544 2.013(5) ?
O5 C41 . 1.369(8) ?
O5 C36 . 1.436(8) ?
O6 C13 . 1.360(7) ?
O6 C8 . 1.432(7) ?
O7 C43 . 1.247(8) ?
O8 C43 . 1.260(8) ?
O9 C44 . 1.233(8) ?
O10 C44 . 1.269(8) ?
O11 C16 . 1.267(8) ?
O12 C16 . 1.257(8) ?
C1 C2 . 1.364(10) ?
C1 C6 . 1.372(10) ?
C1 C7 . 1.535(10) ?
C2 C3 . 1.385(10) ?
C2 H2B . 0.9300 ?
C3 C4 . 1.400(10) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.382(10) ?
C4 C8 . 1.500(9) ?
C5 C6 . 1.395(10) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C14 . 1.384(9) ?
C9 C10 . 1.392(9) ?
C9 C15 . 1.502(8) ?
C10 C11 . 1.388(9) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.392(9) ?
C11 C16 . 1.498(8) ?
C12 C13 . 1.401(8) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.383(8) ?
C14 H14 . 0.9300 ?
C15 Zn1 1_544 2.662(6) ?
C17 C18 . 1.401(11) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.371(11) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.418(10) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.410(11) ?
C20 C28 . 1.412(9) ?
C21 C22 . 1.366(11) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.445(10) ?
C22 H22 . 0.9300 ?
C23 C27 . 1.386(10) ?
C23 C24 . 1.406(10) ?
C24 C25 . 1.361(11) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.384(11) ?
C25 H25 . 0.9300 ?
C26 H26 . 0.9300 ?
C27 C28 . 1.437(9) ?
C29 C34 . 1.378(10) ?
C29 C30 . 1.385(10) ?
C29 C35 . 1.532(10) ?
C30 C31 . 1.365(10) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.398(10) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.373(10) ?
C32 C36 . 1.506(10) ?
C33 C34 . 1.393(10) ?
C33 H33 . 0.9300 ?
C34 H34 . 0.9300 ?
C35 H35A . 0.9700 ?
C35 H35B . 0.9700 ?
C36 H36A . 0.9700 ?
C36 H36B . 0.9700 ?
C37 C42 . 1.384(9) ?
C37 C38 . 1.392(9) ?
C37 C43 . 1.517(9) ?
C38 C39 . 1.385(9) ?
C38 H38 . 0.9300 ?
C39 C40 . 1.391(9) ?
C39 C44 . 1.511(9) ?
C40 C41 . 1.397(9) ?
C40 H40 . 0.9300 ?
C41 C42 . 1.388(9) ?
C42 H42 . 0.9300 ?
C45 C46 . 1.373(13) ?
C45 H45 . 0.9300 ?
C46 C47 . 1.339(14) ?
C46 H46 . 0.9300 ?
C47 C48 . 1.400(13) ?
C47 H47 . 0.9300 ?
C48 C56 . 1.415(11) ?
C48 C49 . 1.421(13) ?
C49 C50 . 1.340(14) ?
C49 H49 . 0.9300 ?
C50 C51 . 1.441(12) ?
C50 H50 . 0.9300 ?
C51 C52 . 1.400(12) ?
C51 C55 . 1.408(10) ?
C52 C53 . 1.356(12) ?
C52 H52 . 0.9300 ?
C53 C54 . 1.398(11) ?
C53 H53 . 0.9300 ?
C54 H54 . 0.9300 ?
C55 C56 . 1.443(10) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 O12 1_445 0.82 1.99 2.796(7) 167 y
O2 H2A O9 1_445 0.82 1.87 2.665(8) 165 y
O1W H1C O7 . 0.82 2.05 2.776(7) 147 y
O1W H1D O1 2_565 1.02(10) 1.80(10) 2.797(7) 164(8) y
O2W H2C O2 2_576 0.82 2.06 2.876(8) 179 y
O2W H2D O7 2_686 0.86(10) 2.05(10) 2.870(8) 160(10) y
C3 H3 O12 2_665 0.93 2.58 3.460(9) 158 y
C19 H19 O3 2_775 0.93 2.42 3.150(9) 135 y
C45 H45 O11 2_676 0.93 2.51 3.176(10) 128 y
C2 H2B Cg1 2_665 0.93 2.75 3.558(8) 146 y
C30 H30 Cg2 2_676 0.93 2.78 3.604(8) 149 y
C24 H24 Cg4 1_655 0.93 2.81 3.609(8) 145 y
C53 H53 Cg4 1_665 0.93 2.69 3.400(8) 134 y
