#------------------------------------------------------------------------------
#$Date: 2016-10-07 23:56:00 +0200 (vie 07 de oct de 2016) $
#$Revision: 187042 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/60/7226039.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_7226039
loop_
_publ_author_name
'Lin, Xiao-Ming'
'Niu, Ji-Liang'
'Chen, Dan-Ni'
'Lu, Yan-Na'
'Zhang, Gang'
'Cai, Yue-Peng'
_publ_section_title
;
 Four metal--organic frameworks based on a semirigid tripodal ligand and
 different secondary building units: structures and electrochemical
 performance
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              6841
_journal_paper_doi               10.1039/C6CE01068G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C47 H62 N4 O15 Zn2'
_chemical_formula_weight         1053.74
_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
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-07-06 deposited with the CCDC.
2016-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.8630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2813(2)
_cell_length_b                   27.3205(4)
_cell_length_c                   16.4650(2)
_cell_measurement_reflns_used    8268
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      63.0322
_cell_measurement_theta_min      2.7505
_cell_volume                     5385.89(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.883
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.883
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18071
_diffrn_reflns_point_group_measured_fraction_full 0.883
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         63.121
_diffrn_reflns_theta_min         3.193
_exptl_absorpt_coefficient_mu    1.641
_exptl_absorpt_correction_T_max  0.8531
_exptl_absorpt_correction_T_min  0.7349
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.00022(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         8599
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1332P)²+12.8899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2085
_refine_ls_wR_factor_ref         0.2204
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7241
_reflns_number_total             8599
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce01068g2.cif
_cod_data_source_block           Zn
_cod_depositor_comments
'Adding full bibliography for 7226036--7226039.cif.'
_cod_original_cell_volume        5385.88(14)
_cod_database_code               7226039
_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_min   0.735
_shelx_estimated_absorpt_t_max   0.853
_shelxl_version_number           2014-3
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_adp
Zn1 Zn 0.05712(5) 0.55143(2) 1.00272(4) 0.0298(2) Uani 1 1 d . .
Zn2 Zn 0.23132(5) 0.46497(2) 1.01287(4) 0.0295(2) Uani 1 1 d . .
C1 C 0.2728(4) 0.55537(18) 1.9348(3) 0.0328(10) Uani 1 1 d . .
C2 C 0.3341(4) 0.58394(18) 1.8810(3) 0.0330(10) Uani 1 1 d . .
C3 C 0.4400(4) 0.56984(19) 1.8737(3) 0.0345(10) Uani 1 1 d . .
H3A H 0.4752 0.5425 1.9044 0.041 Uiso 1 1 calc R U
C4 C 0.4947(4) 0.59529(19) 1.8217(3) 0.0355(11) Uani 1 1 d . .
H4A H 0.5672 0.5857 1.8167 0.043 Uiso 1 1 calc R U
C5 C 0.4419(4) 0.63484(18) 1.7776(3) 0.0346(11) Uani 1 1 d . .
C6 C 0.3382(4) 0.6504(2) 1.7856(3) 0.0410(12) Uani 1 1 d . .
H6A H 0.3041 0.6781 1.7556 0.049 Uiso 1 1 calc R U
C7 C 0.2841(4) 0.6249(2) 1.8379(3) 0.0398(11) Uani 1 1 d . .
H7A H 0.2128 0.6355 1.8444 0.048 Uiso 1 1 calc R U
C8 C 0.2305(4) 0.51046(18) 1.1627(3) 0.0327(10) Uani 1 1 d . .
C9 C 0.2616(4) 0.51853(19) 1.2552(3) 0.0362(11) Uani 1 1 d . .
C10 C 0.3547(5) 0.4955(2) 1.3049(3) 0.0476(13) Uani 1 1 d . .
H10A H 0.3983 0.4735 1.2806 0.057 Uiso 1 1 calc R U
C11 C 0.3833(5) 0.5050(2) 1.3897(3) 0.0525(15) Uani 1 1 d . .
H11A H 0.4466 0.4896 1.4238 0.063 Uiso 1 1 calc R U
C12 C 0.3193(5) 0.5366(2) 1.4239(3) 0.0425(13) Uani 1 1 d . .
C13 C 0.2274(6) 0.5588(2) 1.3772(4) 0.0536(15) Uani 1 1 d . .
H13A H 0.1835 0.5801 1.4025 0.064 Uiso 1 1 calc R U
C14 C 0.1986(5) 0.5501(2) 1.2920(4) 0.0506(14) Uani 1 1 d . .
H14A H 0.1351 0.5658 1.2588 0.061 Uiso 1 1 calc R U
C15 C 0.7573(4) 0.8662(2) 1.5365(3) 0.0380(11) Uani 1 1 d . .
C16 C 0.7087(4) 0.81572(19) 1.5165(3) 0.0381(11) Uani 1 1 d . .
C17 C 0.5998(5) 0.8099(2) 1.4713(3) 0.0414(12) Uani 1 1 d . .
H17A H 0.5549 0.8378 1.4529 0.050 Uiso 1 1 calc R U
C18 C 0.5566(5) 0.7633(2) 1.4529(3) 0.0482(13) Uani 1 1 d . .
H18A H 0.4815 0.7592 1.4231 0.058 Uiso 1 1 calc R U
C19 C 0.6223(6) 0.7236(2) 1.4779(3) 0.0474(14) Uani 1 1 d . .
C20 C 0.7320(6) 0.7287(2) 1.5220(4) 0.0573(16) Uani 1 1 d . .
H20A H 0.7776 0.7007 1.5377 0.069 Uiso 1 1 calc R U
C21 C 0.7741(5) 0.7753(2) 1.5427(4) 0.0519(14) Uani 1 1 d . .
H21A H 0.8479 0.7793 1.5750 0.062 Uiso 1 1 calc R U
C22 C 0.4833(4) 0.64285(18) 1.6447(3) 0.0345(10) Uani 1 1 d . .
C23 C 0.4207(4) 0.60183(19) 1.6164(3) 0.0356(11) Uani 1 1 d . .
H23A H 0.3844 0.5838 1.6521 0.043 Uiso 1 1 calc R U
C24 C 0.4122(4) 0.58762(19) 1.5340(3) 0.0377(11) Uani 1 1 d . .
C25 C 0.4650(5) 0.61297(19) 1.4811(3) 0.0410(12) Uani 1 1 d . .
H25A H 0.4589 0.6028 1.4251 0.049 Uiso 1 1 calc R U
C26 C 0.5276(5) 0.65396(18) 1.5129(3) 0.0394(12) Uani 1 1 d . .
C27 C 0.5370(5) 0.66985(18) 1.5935(3) 0.0376(11) Uani 1 1 d . .
H27A H 0.5788 0.6983 1.6135 0.045 Uiso 1 1 calc R U
C28 C -0.0435(4) 0.5847(2) 0.8284(3) 0.0432(12) Uani 1 1 d . .
H28A H 0.0215 0.5707 0.8155 0.052 Uiso 1 1 calc R U
C29 C -0.0842(6) 0.6188(3) 0.6878(4) 0.0616(17) Uani 1 1 d . .
H29A H -0.0060 0.6085 0.6908 0.074 Uiso 1 1 calc R U
H29B H -0.0893 0.6542 0.6751 0.074 Uiso 1 1 calc R U
C30 C -0.1589(7) 0.5917(3) 0.6182(4) 0.075(2) Uani 1 1 d . .
H30A H -0.1365 0.5987 0.5659 0.112 Uiso 1 1 calc R U
H30B H -0.1530 0.5565 0.6295 0.112 Uiso 1 1 calc R U
H30C H -0.2363 0.6023 0.6137 0.112 Uiso 1 1 calc R U
C31 C -0.2120(6) 0.6341(3) 0.7862(5) 0.0646(18) Uani 1 1 d . .
H31A H -0.2350 0.6164 0.8321 0.078 Uiso 1 1 calc R U
H31B H -0.2733 0.6311 0.7360 0.078 Uiso 1 1 calc R U
C32 C -0.1964(11) 0.6861(4) 0.8087(8) 0.122(4) Uani 1 1 d . .
H32A H -0.2662 0.6994 0.8189 0.182 Uiso 1 1 calc R U
H32B H -0.1371 0.6894 0.8593 0.182 Uiso 1 1 calc R U
H32C H -0.1754 0.7041 0.7630 0.182 Uiso 1 1 calc R U
C33 C 0.152(2) 0.6620(10) 0.5302(16) 0.232(10) Uiso 1 1 d . U
H33A H 0.2153 0.6457 0.5188 0.279 Uiso 1 1 calc R U
C34 C 0.2625(18) 0.7437(8) 0.5443(14) 0.207(8) Uiso 1 1 d . U
H34A H 0.2874 0.7652 0.5933 0.249 Uiso 1 1 calc R U
H34B H 0.3245 0.7212 0.5410 0.249 Uiso 1 1 calc R U
C35 C 0.2355(18) 0.7727(8) 0.4707(14) 0.210(8) Uiso 1 1 d . U
H35A H 0.3014 0.7914 0.4648 0.316 Uiso 1 1 calc R U
H35B H 0.2118 0.7513 0.4222 0.316 Uiso 1 1 calc R U
H35C H 0.1748 0.7953 0.4744 0.316 Uiso 1 1 calc R U
C36 C 0.0678(17) 0.7372(8) 0.5844(12) 0.186(7) Uiso 1 1 d . U
H36A H 0.0608 0.7711 0.5626 0.223 Uiso 1 1 calc R U
H36B H -0.0030 0.7201 0.5601 0.223 Uiso 1 1 calc R U
C37 C 0.0801(16) 0.7393(7) 0.6738(12) 0.185(7) Uiso 1 1 d . U
H37A H 0.0156 0.7561 0.6867 0.278 Uiso 1 1 calc R U
H37B H 0.0845 0.7059 0.6964 0.278 Uiso 1 1 calc R U
H37C H 0.1485 0.7571 0.6989 0.278 Uiso 1 1 calc R U
C38 C 0.3157(7) 0.8683(3) 0.6334(5) 0.075(2) Uani 1 1 d . U
H38A H 0.2909 0.8865 0.5835 0.090 Uiso 1 1 calc R U
C39 C 0.4701(7) 0.8394(3) 0.7424(5) 0.0722(19) Uani 1 1 d . U
H39A H 0.4105 0.8340 0.7731 0.087 Uiso 1 1 calc R U
H39B H 0.5291 0.8594 0.7781 0.087 Uiso 1 1 calc R U
C40 C 0.5183(10) 0.7913(4) 0.7268(7) 0.110(3) Uani 1 1 d . U
H40A H 0.5479 0.7749 0.7801 0.166 Uiso 1 1 calc R U
H40B H 0.4600 0.7709 0.6926 0.166 Uiso 1 1 calc R U
H40C H 0.5786 0.7964 0.6976 0.166 Uiso 1 1 calc R U
C41 C 0.4996(8) 0.8932(3) 0.6245(6) 0.085(2) Uiso 1 1 d . U
H41A H 0.4609 0.8999 0.5661 0.102 Uiso 1 1 calc R U
H41B H 0.5644 0.8719 0.6232 0.102 Uiso 1 1 calc R U
C42 C 0.5397(11) 0.9385(5) 0.6637(8) 0.126(4) Uiso 1 1 d . U
H42A H 0.5901 0.9540 0.6329 0.189 Uiso 1 1 calc R U
H42B H 0.4763 0.9603 0.6639 0.189 Uiso 1 1 calc R U
H42C H 0.5800 0.9322 0.7211 0.189 Uiso 1 1 calc R U
C43 C 0.1261(8) 0.4551(4) 0.7659(6) 0.085(2) Uiso 1 1 d . .
H43 H 0.1529 0.4292 0.8034 0.102 Uiso 1 1 calc R U
C44 C 0.0797(18) 0.4855(8) 0.6173(13) 0.193(7) Uiso 1 1 d . U
H44A H 0.0733 0.4704 0.5617 0.231 Uiso 1 1 calc R U
H44B H 0.0035 0.4927 0.6246 0.231 Uiso 1 1 calc R U
C45 C 0.1426(19) 0.5298(8) 0.6223(14) 0.218(9) Uiso 1 1 d . U
H45A H 0.1052 0.5525 0.5789 0.328 Uiso 1 1 calc R U
H45B H 0.1481 0.5448 0.6772 0.328 Uiso 1 1 calc R U
H45C H 0.2177 0.5225 0.6145 0.328 Uiso 1 1 calc R U
C46 C 0.195(3) 0.4002(11) 0.6594(19) 0.292(13) Uiso 1 1 d D U
H46A H 0.1440 0.3807 0.6164 0.351 Uiso 1 1 calc R U
H46B H 0.2299 0.3796 0.7075 0.351 Uiso 1 1 calc R U
C47 C 0.284(2) 0.4327(10) 0.6227(18) 0.291(13) Uiso 1 1 d D U
H47A H 0.3339 0.4108 0.6007 0.436 Uiso 1 1 calc R U
H47B H 0.2439 0.4539 0.5780 0.436 Uiso 1 1 calc R U
H47C H 0.3282 0.4528 0.6674 0.436 Uiso 1 1 calc R U
N1 N -0.1108(4) 0.61080(19) 0.7697(3) 0.0509(12) Uani 1 1 d . .
N2 N 0.1569(12) 0.7132(5) 0.5547(8) 0.155(4) Uiso 1 1 d . .
N3 N 0.4233(5) 0.8667(2) 0.6652(4) 0.0681(16) Uani 1 1 d . .
N4 N 0.1381(9) 0.4497(4) 0.6855(7) 0.119(3) Uiso 1 1 d . .
O1 O 0.1870(3) 0.57485(13) 1.9502(2) 0.0385(8) Uani 1 1 d . .
O1W O 0.0484(3) 0.62252(13) 1.0513(2) 0.0446(9) Uani 1 1 d . .
O2 O 0.3127(3) 0.51418(13) 1.9596(2) 0.0376(8) Uani 1 1 d . .
O3 O 0.4961(3) 0.66070(13) 1.7246(2) 0.0410(8) Uani 1 1 d . .
O4 O 0.1549(3) 0.53653(13) 1.1219(2) 0.0400(8) Uani 1 1 d . .
O5 O 0.2842(3) 0.47794(13) 1.1334(2) 0.0360(8) Uani 1 1 d . .
O6 O 0.3491(4) 0.54615(15) 1.5101(2) 0.0496(10) Uani 1 1 d . .
O7 O 0.8454(3) 0.87044(15) 1.5897(2) 0.0510(10) Uani 1 1 d . .
O8 O 0.7029(3) 0.90107(13) 1.4951(2) 0.0414(8) Uani 1 1 d . .
O9 O 0.5796(4) 0.67666(15) 1.4570(2) 0.0590(12) Uani 1 1 d . .
O10 O 0.0773(3) 0.47940(12) 0.96065(18) 0.0293(7) Uani 1 1 d . .
O11 O -0.0604(3) 0.57761(14) 0.8984(2) 0.0432(9) Uani 1 1 d . .
O12 O 0.0604(17) 0.6403(8) 0.5246(12) 0.267(8) Uiso 1 1 d . U
O13 O 0.2426(5) 0.8476(2) 0.6641(4) 0.0885(17) Uani 1 1 d . .
O14 O 0.0869(4) 0.48802(18) 0.7923(3) 0.0608(12) Uani 1 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O10 Zn1 O1 170.99(13) 3_567 1_554
O10 Zn1 O4 88.63(13) 3_567 .
O1 Zn1 O4 96.68(15) 1_554 .
O10 Zn1 O11 85.93(13) 3_567 .
O1 Zn1 O11 90.37(14) 1_554 .
O4 Zn1 O11 166.61(15) . .
O10 Zn1 O1W 98.83(14) 3_567 .
O1 Zn1 O1W 89.01(14) 1_554 .
O4 Zn1 O1W 83.73(15) . .
O11 Zn1 O1W 85.02(15) . .
O10 Zn1 O10 82.85(13) 3_567 .
O1 Zn1 O10 89.63(13) 1_554 .
O4 Zn1 O10 92.37(13) . .
O11 Zn1 O10 99.07(14) . .
O1W Zn1 O10 175.70(14) . .
O10 Zn1 Zn1 42.14(9) 3_567 3_567
O1 Zn1 Zn1 130.16(10) 1_554 3_567
O4 Zn1 Zn1 90.70(10) . 3_567
O11 Zn1 Zn1 93.44(11) . 3_567
O1W Zn1 Zn1 140.83(11) . 3_567
O10 Zn1 Zn1 40.71(8) . 3_567
O10 Zn2 O8 122.23(15) . 2_647
O10 Zn2 O5 118.64(13) . .
O8 Zn2 O5 100.40(15) 2_647 .
O10 Zn2 O2 101.76(14) . 1_554
O8 Zn2 O2 108.66(15) 2_647 1_554
O5 Zn2 O2 103.66(15) . 1_554
O1 C1 O2 126.7(5) . .
O1 C1 C2 116.8(4) . .
O2 C1 C2 116.5(4) . .
C7 C2 C3 119.6(5) . .
C7 C2 C1 119.8(4) . .
C3 C2 C1 120.6(4) . .
C4 C3 C2 120.5(5) . .
C4 C3 H3A 119.8 . .
C2 C3 H3A 119.8 . .
C5 C4 C3 118.9(5) . .
C5 C4 H4A 120.6 . .
C3 C4 H4A 120.6 . .
C6 C5 C4 121.7(5) . .
C6 C5 O3 118.9(5) . .
C4 C5 O3 119.4(5) . .
C5 C6 C7 119.1(5) . .
C5 C6 H6A 120.4 . .
C7 C6 H6A 120.4 . .
C2 C7 C6 120.1(5) . .
C2 C7 H7A 119.9 . .
C6 C7 H7A 119.9 . .
O4 C8 O5 126.0(4) . .
O4 C8 C9 117.1(4) . .
O5 C8 C9 116.9(4) . .
C10 C9 C14 119.1(5) . .
C10 C9 C8 121.2(5) . .
C14 C9 C8 119.6(5) . .
C9 C10 C11 119.8(5) . .
C9 C10 H10A 120.1 . .
C11 C10 H10A 120.1 . .
C12 C11 C10 119.5(6) . .
C12 C11 H11A 120.3 . .
C10 C11 H11A 120.3 . .
C11 C12 C13 121.9(5) . .
C11 C12 O6 119.2(5) . .
C13 C12 O6 118.9(5) . .
C12 C13 C14 119.2(6) . .
C12 C13 H13A 120.4 . .
C14 C13 H13A 120.4 . .
C9 C14 C13 120.5(6) . .
C9 C14 H14A 119.8 . .
C13 C14 H14A 119.8 . .
O7 C15 O8 125.5(5) . .
O7 C15 C16 118.8(5) . .
O8 C15 C16 115.7(4) . .
C17 C16 C21 120.0(5) . .
C17 C16 C15 120.6(5) . .
C21 C16 C15 119.3(5) . .
C16 C17 C18 120.0(5) . .
C16 C17 H17A 120.0 . .
C18 C17 H17A 120.0 . .
C19 C18 C17 119.6(5) . .
C19 C18 H18A 120.2 . .
C17 C18 H18A 120.2 . .
C18 C19 O9 119.5(6) . .
C18 C19 C20 121.3(5) . .
O9 C19 C20 119.2(6) . .
C21 C20 C19 119.1(6) . .
C21 C20 H20A 120.4 . .
C19 C20 H20A 120.4 . .
C16 C21 C20 119.9(6) . .
C16 C21 H21A 120.0 . .
C20 C21 H21A 120.0 . .
C23 C22 O3 123.1(4) . .
C23 C22 C27 121.9(4) . .
O3 C22 C27 115.0(4) . .
C22 C23 C24 118.1(4) . .
C22 C23 H23A 121.0 . .
C24 C23 H23A 121.0 . .
C25 C24 O6 123.0(4) . .
C25 C24 C23 122.0(5) . .
O6 C24 C23 115.0(4) . .
C24 C25 C26 117.6(5) . .
C24 C25 H25A 121.2 . .
C26 C25 H25A 121.2 . .
C27 C26 O9 123.4(5) . .
C27 C26 C25 122.4(5) . .
O9 C26 C25 114.2(4) . .
C26 C27 C22 117.9(5) . .
C26 C27 H27A 121.1 . .
C22 C27 H27A 121.1 . .
O11 C28 N1 123.9(5) . .
O11 C28 H28A 118.1 . .
N1 C28 H28A 118.1 . .
N1 C29 C30 113.9(6) . .
N1 C29 H29A 108.8 . .
C30 C29 H29A 108.8 . .
N1 C29 H29B 108.8 . .
C30 C29 H29B 108.8 . .
H29A C29 H29B 107.7 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N1 C31 C32 113.3(7) . .
N1 C31 H31A 108.9 . .
C32 C31 H31A 108.9 . .
N1 C31 H31B 108.9 . .
C32 C31 H31B 108.9 . .
H31A C31 H31B 107.7 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O12 C33 N2 117(3) . .
O12 C33 H33A 121.5 . .
N2 C33 H33A 121.5 . .
C35 C34 N2 110.2(18) . .
C35 C34 H34A 109.6 . .
N2 C34 H34A 109.6 . .
C35 C34 H34B 109.6 . .
N2 C34 H34B 109.6 . .
H34A C34 H34B 108.1 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C37 C36 N2 116.4(18) . .
C37 C36 H36A 108.2 . .
N2 C36 H36A 108.2 . .
C37 C36 H36B 108.2 . .
N2 C36 H36B 108.2 . .
H36A C36 H36B 107.3 . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O13 C38 N3 124.8(7) . .
O13 C38 H38A 117.6 . .
N3 C38 H38A 117.6 . .
N3 C39 C40 113.2(7) . .
N3 C39 H39A 108.9 . .
C40 C39 H39A 108.9 . .
N3 C39 H39B 108.9 . .
C40 C39 H39B 108.9 . .
H39A C39 H39B 107.8 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N3 C41 C42 114.4(9) . .
N3 C41 H41A 108.7 . .
C42 C41 H41A 108.7 . .
N3 C41 H41B 108.7 . .
C42 C41 H41B 108.7 . .
H41A C41 H41B 107.6 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O14 C43 N4 126.4(10) . .
O14 C43 H43 116.8 . .
N4 C43 H43 116.8 . .
C45 C44 N4 109.7(17) . .
C45 C44 H44A 109.7 . .
N4 C44 H44A 109.7 . .
C45 C44 H44B 109.7 . .
N4 C44 H44B 109.7 . .
H44A C44 H44B 108.2 . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
N4 C46 C47 90.6(19) . .
N4 C46 H46A 113.5 . .
C47 C46 H46A 113.5 . .
N4 C46 H46B 113.5 . .
C47 C46 H46B 113.5 . .
H46A C46 H46B 110.8 . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C28 N1 C31 120.7(5) . .
C28 N1 C29 121.0(5) . .
C31 N1 C29 118.3(5) . .
C33 N2 C34 117.5(18) . .
C33 N2 C36 122.7(19) . .
C34 N2 C36 119.7(16) . .
C38 N3 C41 119.6(7) . .
C38 N3 C39 121.7(7) . .
C41 N3 C39 118.7(7) . .
C43 N4 C46 119.4(14) . .
C43 N4 C44 120.1(12) . .
C46 N4 C44 119.6(16) . .
C1 O1 Zn1 135.2(3) . 1_556
C1 O2 Zn2 123.3(3) . 1_556
C22 O3 C5 116.5(4) . .
C8 O4 Zn1 145.0(3) . .
C8 O5 Zn2 115.2(3) . .
C24 O6 C12 116.3(4) . .
C15 O8 Zn2 122.3(3) . 2_657
C26 O9 C19 116.8(4) . .
Zn2 O10 Zn1 123.67(16) . 3_567
Zn2 O10 Zn1 102.57(14) . .
Zn1 O10 Zn1 97.14(12) 3_567 .
C28 O11 Zn1 126.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O10 2.060(3) 3_567
Zn1 O1 2.078(3) 1_554
Zn1 O4 2.100(3) .
Zn1 O11 2.107(4) .
Zn1 O1W 2.112(4) .
Zn1 O10 2.119(3) .
Zn1 Zn1 3.1332(12) 3_567
Zn2 O10 1.936(3) .
Zn2 O8 1.940(3) 2_647
Zn2 O5 1.978(3) .
Zn2 O2 1.992(3) 1_554
C1 O1 1.256(6) .
C1 O2 1.259(6) .
C1 C2 1.502(7) .
C2 C7 1.393(7) .
C2 C3 1.387(7) .
C3 C4 1.386(7) .
C3 H3A 0.9500 .
C4 C5 1.381(7) .
C4 H4A 0.9500 .
C5 C6 1.377(8) .
C5 O3 1.400(6) .
C6 C7 1.387(7) .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C8 O4 1.241(6) .
C8 O5 1.264(6) .
C8 C9 1.501(7) .
C9 C10 1.398(8) .
C9 C14 1.385(8) .
C10 C11 1.386(8) .
C10 H10A 0.9500 .
C11 C12 1.370(9) .
C11 H11A 0.9500 .
C12 C13 1.359(9) .
C12 O6 1.408(6) .
C13 C14 1.389(8) .
C13 H13A 0.9500 .
C14 H14A 0.9500 .
C15 O7 1.237(7) .
C15 O8 1.271(7) .
C15 C16 1.509(7) .
C16 C17 1.387(8) .
C16 C21 1.378(8) .
C17 C18 1.385(8) .
C17 H17A 0.9500 .
C18 C19 1.360(9) .
C18 H18A 0.9500 .
C19 O9 1.399(7) .
C19 C20 1.388(9) .
C20 C21 1.387(9) .
C20 H20A 0.9500 .
C21 H21A 0.9500 .
C22 C23 1.380(7) .
C22 O3 1.380(6) .
C22 C27 1.392(7) .
C23 C24 1.392(7) .
C23 H23A 0.9500 .
C24 C25 1.382(7) .
C24 O6 1.380(6) .
C25 C26 1.393(8) .
C25 H25A 0.9500 .
C26 C27 1.376(7) .
C26 O9 1.379(6) .
C27 H27A 0.9500 .
C28 O11 1.233(7) .
C28 N1 1.330(7) .
C28 H28A 0.9500 .
C29 N1 1.472(8) .
C29 C30 1.494(10) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 N1 1.475(9) .
C31 C32 1.468(13) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 O12 1.26(3) .
C33 N2 1.45(3) .
C33 H33A 0.9500 .
C34 C35 1.42(2) .
C34 N2 1.58(2) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C37 1.45(2) .
C36 N2 1.45(2) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 O13 1.259(10) .
C38 N3 1.310(10) .
C38 H38A 0.9500 .
C39 N3 1.475(9) .
C39 C40 1.486(12) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 N3 1.459(11) .
C41 C42 1.431(15) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 O14 1.149(10) .
C43 N4 1.372(13) .
C43 H43 0.9500 .
C44 C45 1.43(2) .
C44 N4 1.54(2) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 N4 1.62(3) .
C46 C47 1.626(18) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
O1 Zn1 2.078(3) 1_556
O2 Zn2 1.992(3) 1_556
O8 Zn2 1.940(3) 2_657
O10 Zn1 2.060(3) 3_567
