#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:32:51 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179667 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/20/4512008.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_4512008
loop_
_publ_author_name
'Ordonez, Carlos'
'Fonari, Marina'
'Lindline, Jennifer'
'Wei, Qiang'
'Timofeeva, Tatiana'
_publ_section_title
;
 How Structure-Directing Cations Tune the Fluorescence of Metal--Organic
 Frameworks
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5452
_journal_paper_doi               10.1021/cg5006133
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C18 H6 O12 Zn2, 2(C10 H16 N)'
_chemical_formula_sum            'C38 H38 N2 O12 Zn2'
_chemical_formula_weight         845.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.407(6)
_cell_length_b                   9.5750(18)
_cell_length_c                   12.193(2)
_cell_measurement_reflns_used    882
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.02
_cell_measurement_theta_min      4.13
_cell_volume                     3783.5(12)
_computing_cell_refinement       'SAINT+ ver. 6.2 (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2005)'
_computing_data_reduction        'SAINT+ ver. 6.2 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL ver. 6.12 (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL ver. 6.12 (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL ver. 6.12 (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL ver. 6.12 (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX II 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  0.1129
_diffrn_reflns_av_sigmaI/netI    0.0838
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17492
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         4.13
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  0.8782
_exptl_absorpt_correction_T_min  0.6905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         3930
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0476
_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)+(0.0331P)²+1.2097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                2980
_reflns_number_total             3930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Zn-BTC-(PhCH2)Me3N.cif
_cod_data_source_block           zn-btc-(phch2)me3n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4512007--4512019.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3783.3(12)
_cod_original_sg_symbol_H-M      'Pna2(1) '
_cod_database_code               4512008
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, 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
Zn1 Zn 0.33180(3) 0.45653(9) 0.39104(8) 0.0307(3) Uani 1 1 d .
Zn2 Zn 0.41776(3) 0.75620(10) 0.43638(9) 0.0322(3) Uani 1 1 d .
O10 O 0.3370(2) 0.2779(7) 0.3162(7) 0.045(2) Uani 1 1 d .
O6 O 0.3584(2) 0.7764(6) 0.3956(6) 0.0438(18) Uani 1 1 d .
O5 O 0.3277(2) 0.6149(7) 0.2895(5) 0.0401(18) Uani 1 1 d .
O3 O 0.3883(2) 0.4460(6) 0.4483(7) 0.056(2) Uani 1 1 d .
C5 C 0.2013(3) 0.5987(10) 0.7328(8) 0.029(3) Uani 1 1 d .
O1 O 0.2909(2) 0.4961(7) 0.5012(6) 0.0472(19) Uani 1 1 d .
O11 O 0.5185(2) 0.4459(9) 0.8373(7) 0.068(2) Uani 1 1 d .
O4 O 0.4225(2) 0.6053(7) 0.5441(6) 0.0416(19) Uani 1 1 d .
C3 C 0.1867(3) 0.3532(11) 0.7561(8) 0.034(3) Uani 1 1 d .
C1 C 0.2372(3) 0.4270(10) 0.6236(8) 0.034(3) Uani 1 1 d .
O7 O 0.4233(2) 0.9449(6) 0.4935(7) 0.051(2) Uani 1 1 d .
C14 C 0.5222(3) 0.3332(13) 0.7889(9) 0.044(3) Uani 1 1 d .
C13 C 0.4668(3) 0.3979(10) 0.6545(8) 0.031(3) Uani 1 1 d .
H13A H 0.4682 0.4887 0.6812 0.038 Uiso 1 1 calc R
C6 C 0.2297(3) 0.5644(10) 0.6529(8) 0.037(3) Uani 1 1 d .
H6A H 0.2442 0.6354 0.6179 0.044 Uiso 1 1 calc R
O8 O 0.4848(3) 0.8940(8) 0.5604(9) 0.097(4) Uani 1 1 d .
C11 C 0.4877(3) 0.1607(11) 0.6622(9) 0.044(3) Uani 1 1 d .
H11A H 0.5036 0.0904 0.6937 0.052 Uiso 1 1 calc R
C17 C 0.4569(4) 0.9771(11) 0.5415(10) 0.048(3) Uani 1 1 d .
C2 C 0.2149(3) 0.3227(10) 0.6754(8) 0.032(3) Uani 1 1 d .
H2A H 0.2191 0.2301 0.6550 0.039 Uiso 1 1 calc R
C4 C 0.1797(3) 0.4908(10) 0.7812(8) 0.029(3) Uani 1 1 d .
H4A H 0.1596 0.5123 0.8330 0.034 Uiso 1 1 calc R
C7 C 0.2706(4) 0.3916(13) 0.5395(9) 0.050(3) Uani 1 1 d .
C15 C 0.4153(3) 0.4803(12) 0.5151(9) 0.034(3) Uani 1 1 d .
C16 C 0.3356(3) 0.7401(10) 0.3172(9) 0.032(3) Uani 1 1 d .
C8 C 0.4394(3) 0.3675(10) 0.5703(8) 0.029(2) Uani 1 1 d .
C9 C 0.4357(3) 0.2310(11) 0.5333(9) 0.034(3) Uani 1 1 d .
H9A H 0.4169 0.2091 0.4783 0.040 Uiso 1 1 calc R
O2 O 0.2761(3) 0.2707(8) 0.5153(9) 0.111(4) Uani 1 1 d .
C12 C 0.4918(3) 0.2963(11) 0.6994(8) 0.039(3) Uani 1 1 d .
O9 O 0.4500(3) 0.7563(8) 0.3045(6) 0.059(2) Uani 1 1 d .
C10 C 0.4602(3) 0.1275(10) 0.5785(8) 0.035(3) Uani 1 1 d .
N1 N 0.4229(3) 0.3354(12) 1.1031(9) 0.067(3) Uani 1 1 d .
N2 N 0.3168(3) -0.0191(10) 0.6787(9) 0.060(3) Uani 1 1 d .
C31 C 0.3313(4) -0.1596(12) 0.7217(10) 0.066(3) Uani 1 1 d .
H31A H 0.3073 -0.2108 0.7471 0.079 Uiso 1 1 calc R
H31B H 0.3430 -0.2116 0.6608 0.079 Uiso 1 1 calc R
O12 O 0.2771(3) 0.3329(8) 0.2504(7) 0.074(3) Uani 1 1 d .
C32 C 0.3616(5) -0.158(2) 0.8101(13) 0.108(2) Uani 1 1 d .
C38 C 0.3044(4) 0.2487(11) 0.2679(9) 0.044(3) Uani 1 1 d .
C29 C 0.2889(4) -0.0472(12) 0.5843(10) 0.070(4) Uani 1 1 d .
H29A H 0.2821 0.0392 0.5487 0.105 Uiso 1 1 calc R
H29B H 0.2641 -0.0910 0.6103 0.105 Uiso 1 1 calc R
H29C H 0.3024 -0.1080 0.5331 0.105 Uiso 1 1 calc R
C24 C 0.3083(4) 0.4530(16) 0.8994(13) 0.105(2) Uani 1 1 d .
H24A H 0.2819 0.4873 0.9132 0.125 Uiso 1 1 calc R
C19 C 0.4398(4) 0.2632(19) 1.2001(13) 0.112(6) Uani 1 1 d .
H19A H 0.4492 0.1719 1.1793 0.167 Uiso 1 1 calc R
H19B H 0.4187 0.2548 1.2550 0.167 Uiso 1 1 calc R
H19C H 0.4625 0.3160 1.2290 0.167 Uiso 1 1 calc R
C23 C 0.3289(5) 0.3896(16) 0.9810(12) 0.105(2) Uani 1 1 d .
H23A H 0.3185 0.3885 1.0521 0.125 Uiso 1 1 calc R
C37 C 0.3507(4) -0.1579(17) 0.9201(12) 0.108(2) Uani 1 1 d .
H37A H 0.3228 -0.1574 0.9382 0.130 Uiso 1 1 calc R
C28 C 0.2960(3) 0.0605(12) 0.7645(11) 0.068(4) Uani 1 1 d .
H28A H 0.2870 0.1486 0.7354 0.102 Uiso 1 1 calc R
H28B H 0.3147 0.0762 0.8243 0.102 Uiso 1 1 calc R
H28C H 0.2725 0.0089 0.7903 0.102 Uiso 1 1 calc R
C25 C 0.3243(5) 0.4687(17) 0.7987(12) 0.105(2) Uani 1 1 d .
H25A H 0.3104 0.5206 0.7460 0.125 Uiso 1 1 calc R
C18 C 0.4004(4) 0.4664(14) 1.1412(13) 0.105(5) Uani 1 1 d .
H18A H 0.3918 0.5198 1.0785 0.157 Uiso 1 1 calc R
H18B H 0.4185 0.5217 1.1857 0.157 Uiso 1 1 calc R
H18C H 0.3766 0.4403 1.1834 0.157 Uiso 1 1 calc R
C20 C 0.4574(4) 0.3726(15) 1.0278(11) 0.092(5) Uani 1 1 d .
H20A H 0.4665 0.2905 0.9898 0.138 Uiso 1 1 calc R
H20B H 0.4798 0.4108 1.0695 0.138 Uiso 1 1 calc R
H20C H 0.4480 0.4406 0.9756 0.138 Uiso 1 1 calc R
C21 C 0.3923(4) 0.2422(14) 1.0457(11) 0.092(5) Uani 1 1 d .
H21A H 0.3735 0.2031 1.0992 0.110 Uiso 1 1 calc R
H21B H 0.4069 0.1656 1.0110 0.110 Uiso 1 1 calc R
C22 C 0.3670(5) 0.3245(17) 0.9560(12) 0.105(2) Uani 1 1 d .
C30 C 0.3528(4) 0.0677(13) 0.6383(13) 0.102(5) Uani 1 1 d .
H30A H 0.3433 0.1592 0.6186 0.152 Uiso 1 1 calc R
H30B H 0.3650 0.0237 0.5753 0.152 Uiso 1 1 calc R
H30C H 0.3731 0.0754 0.6954 0.152 Uiso 1 1 calc R
C34 C 0.4320(5) -0.1655(17) 0.8690(13) 0.108(2) Uani 1 1 d .
H34A H 0.4599 -0.1704 0.8522 0.130 Uiso 1 1 calc R
C33 C 0.4040(4) -0.1653(17) 0.7855(13) 0.108(2) Uani 1 1 d .
H33A H 0.4128 -0.1699 0.7130 0.130 Uiso 1 1 calc R
C26 C 0.3591(5) 0.4116(17) 0.7754(13) 0.105(2) Uani 1 1 d .
H26A H 0.3696 0.4231 0.7050 0.125 Uiso 1 1 calc R
C35 C 0.4202(4) -0.1585(17) 0.9771(12) 0.108(2) Uani 1 1 d .
H35A H 0.4400 -0.1538 1.0322 0.130 Uiso 1 1 calc R
C27 C 0.3818(5) 0.3337(18) 0.8500(11) 0.105(2) Uani 1 1 d .
H27A H 0.4061 0.2892 0.8294 0.125 Uiso 1 1 calc R
C36 C 0.3791(4) -0.1585(17) 1.0032(12) 0.108(2) Uani 1 1 d .
H36A H 0.3707 -0.1588 1.0761 0.130 Uiso 1 1 calc 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
O1 Zn1 O10 124.0(3) . .
O1 Zn1 O5 104.0(3) . .
O10 Zn1 O5 112.9(3) . .
O1 Zn1 O3 113.9(3) . .
O10 Zn1 O3 92.4(3) . .
O5 Zn1 O3 109.1(3) . .
O9 Zn2 O7 104.4(3) . .
O9 Zn2 O4 121.3(3) . .
O7 Zn2 O4 116.0(3) . .
O9 Zn2 O6 108.4(3) . .
O7 Zn2 O6 95.1(3) . .
O4 Zn2 O6 108.3(3) . .
C38 O10 Zn1 110.3(7) . .
C16 O6 Zn2 136.8(7) . .
C16 O5 Zn1 123.2(6) . .
C15 O3 Zn1 151.5(8) . .
C6 C5 C4 117.6(9) . .
C6 C5 C38 120.5(10) . 4
C4 C5 C38 121.9(10) . 4
C7 O1 Zn1 116.9(7) . .
C15 O4 Zn2 119.6(7) . .
C4 C3 C2 118.3(9) . .
C4 C3 C16 120.2(10) . 4_545
C2 C3 C16 121.5(10) . 4_545
C6 C1 C2 118.4(9) . .
C6 C1 C7 120.5(9) . .
C2 C1 C7 121.0(9) . .
C17 O7 Zn2 118.0(7) . .
O11 C14 O9 126.3(11) . 2_665
O11 C14 C12 119.1(10) . .
O9 C14 C12 114.6(11) 2_665 .
C12 C13 C8 121.5(9) . .
C12 C13 H13A 119.3 . .
C8 C13 H13A 119.3 . .
C5 C6 C1 121.7(9) . .
C5 C6 H6A 119.2 . .
C1 C6 H6A 119.2 . .
C12 C11 C10 121.1(10) . .
C12 C11 H11A 119.5 . .
C10 C11 H11A 119.5 . .
O8 C17 O7 124.0(10) . .
O8 C17 C10 120.7(11) . 1_565
O7 C17 C10 115.4(10) . 1_565
C3 C2 C1 121.3(9) . .
C3 C2 H2A 119.3 . .
C1 C2 H2A 119.3 . .
C3 C4 C5 122.6(9) . .
C3 C4 H4A 118.7 . .
C5 C4 H4A 118.7 . .
O2 C7 O1 125.6(10) . .
O2 C7 C1 118.7(11) . .
O1 C7 C1 115.7(10) . .
O3 C15 O4 124.2(10) . .
O3 C15 C8 118.2(10) . .
O4 C15 C8 117.4(10) . .
O6 C16 O5 125.5(9) . .
O6 C16 C3 117.5(9) . 4_554
O5 C16 C3 116.8(10) . 4_554
C13 C8 C9 119.5(9) . .
C13 C8 C15 121.0(9) . .
C9 C8 C15 119.4(10) . .
C10 C9 C8 119.7(10) . .
C10 C9 H9A 120.1 . .
C8 C9 H9A 120.1 . .
C13 C12 C11 118.4(9) . .
C13 C12 C14 120.3(10) . .
C11 C12 C14 121.3(10) . .
C14 O9 Zn2 121.1(7) 2_664 .
C9 C10 C11 119.7(9) . .
C9 C10 C17 121.5(10) . 1_545
C11 C10 C17 118.7(10) . 1_545
C19 N1 C20 109.1(10) . .
C19 N1 C21 109.9(12) . .
C20 N1 C21 110.4(10) . .
C19 N1 C18 108.6(11) . .
C20 N1 C18 110.5(11) . .
C21 N1 C18 108.4(10) . .
C28 N2 C29 111.5(9) . .
C28 N2 C30 107.6(9) . .
C29 N2 C30 108.5(10) . .
C28 N2 C31 111.0(10) . .
C29 N2 C31 107.2(9) . .
C30 N2 C31 111.1(10) . .
C32 C31 N2 117.1(12) . .
C32 C31 H31A 108.0 . .
N2 C31 H31A 108.0 . .
C32 C31 H31B 108.0 . .
N2 C31 H31B 108.0 . .
H31A C31 H31B 107.3 . .
C37 C32 C33 117.2(16) . .
C37 C32 C31 122.8(13) . .
C33 C32 C31 120.0(14) . .
O12 C38 O10 123.6(10) . .
O12 C38 C5 119.5(11) . 4_544
O10 C38 C5 116.9(11) . 4_544
N2 C29 H29A 109.5 . .
N2 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N2 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C25 C24 C23 122.3(14) . .
C25 C24 H24A 118.9 . .
C23 C24 H24A 118.9 . .
N1 C19 H19A 109.5 . .
N1 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N1 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C24 C23 C22 118.3(14) . .
C24 C23 H23A 120.9 . .
C22 C23 H23A 120.9 . .
C36 C37 C32 122.8(14) . .
C36 C37 H37A 118.6 . .
C32 C37 H37A 118.6 . .
N2 C28 H28A 109.5 . .
N2 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N2 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C26 C25 C24 119.7(16) . .
C26 C25 H25A 120.1 . .
C24 C25 H25A 120.1 . .
N1 C18 H18A 109.5 . .
N1 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N1 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N1 C20 H20A 109.5 . .
N1 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N1 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N1 C21 C22 111.7(11) . .
N1 C21 H21A 109.3 . .
C22 C21 H21A 109.3 . .
N1 C21 H21B 109.3 . .
C22 C21 H21B 109.3 . .
H21A C21 H21B 107.9 . .
C27 C22 C23 118.4(15) . .
C27 C22 C21 119.9(14) . .
C23 C22 C21 121.7(13) . .
N2 C30 H30A 109.5 . .
N2 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
N2 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C33 C34 C35 122.1(15) . .
C33 C34 H34A 119.0 . .
C35 C34 H34A 119.0 . .
C34 C33 C32 119.3(15) . .
C34 C33 H33A 120.3 . .
C32 C33 H33A 120.3 . .
C25 C26 C27 123.3(16) . .
C25 C26 H26A 118.4 . .
C27 C26 H26A 118.4 . .
C36 C35 C34 119.6(15) . .
C36 C35 H35A 120.2 . .
C34 C35 H35A 120.2 . .
C22 C27 C26 117.6(16) . .
C22 C27 H27A 121.2 . .
C26 C27 H27A 121.2 . .
C35 C36 C37 118.9(15) . .
C35 C36 H36A 120.6 . .
C37 C36 H36A 120.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.925(7) .
Zn1 O10 1.946(7) .
Zn1 O5 1.962(6) .
Zn1 O3 1.963(7) .
Zn2 O9 1.917(8) .
Zn2 O7 1.944(7) .
Zn2 O4 1.959(7) .
Zn2 O6 1.998(7) .
O10 C38 1.241(13) .
O6 C16 1.255(11) .
O5 C16 1.273(11) .
O3 C15 1.239(12) .
C5 C6 1.380(13) .
C5 C4 1.380(12) .
C5 C38 1.510(13) 4
O1 C7 1.284(12) .
O11 C14 1.236(13) .
O4 C15 1.269(12) .
C3 C4 1.372(13) .
C3 C2 1.375(13) .
C3 C16 1.499(13) 4_545
C1 C6 1.385(12) .
C1 C2 1.386(12) .
C1 C7 1.529(14) .
O7 C17 1.274(13) .
C14 O9 1.259(12) 2_665
C14 C12 1.511(14) .
C13 C12 1.381(13) .
C13 C8 1.388(13) .
C13 H13A 0.9300 .
C6 H6A 0.9300 .
O8 C17 1.227(12) .
C11 C12 1.382(13) .
C11 C10 1.392(14) .
C11 H11A 0.9300 .
C17 C10 1.513(13) 1_565
C2 H2A 0.9300 .
C4 H4A 0.9300 .
C7 O2 1.208(12) .
C15 C8 1.493(14) .
C16 C3 1.499(13) 4_554
C8 C9 1.388(13) .
C9 C10 1.384(13) .
C9 H9A 0.9300 .
O9 C14 1.259(12) 2_664
C10 C17 1.513(13) 1_545
N1 C19 1.476(16) .
N1 C20 1.490(13) .
N1 C21 1.505(15) .
N1 C18 1.524(15) .
N2 C28 1.461(14) .
N2 C29 1.489(14) .
N2 C30 1.515(13) .
N2 C31 1.518(14) .
C31 C32 1.458(18) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
O12 C38 1.216(13) .
C32 C37 1.388(19) .
C32 C33 1.406(18) .
C38 C5 1.510(13) 4_544
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C24 C25 1.342(19) .
C24 C23 1.344(18) .
C24 H24A 0.9300 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C23 C22 1.414(18) .
C23 H23A 0.9300 .
C37 C36 1.371(18) .
C37 H37A 0.9300 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C25 C26 1.284(18) .
C25 H25A 0.9300 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C22 1.578(19) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C27 1.382(17) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C34 C33 1.363(18) .
C34 C35 1.374(18) .
C34 H34A 0.9300 .
C33 H33A 0.9300 .
C26 C27 1.387(19) .
C26 H26A 0.9300 .
C35 C36 1.367(17) .
C35 H35A 0.9300 .
C27 H27A 0.9300 .
C36 H36A 0.9300 .
