#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/00/7030074.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_7030074
loop_
_publ_author_name
'Liu, Bo'
'Li, Dong-Sheng'
'Hou, Lei'
'Yang, Guo-Ping'
'Wang, Yao-Yu'
'Shi, Qi-Zhen'
_publ_section_title
;
 An unprecedented acylamide-functionalized 2D → 3D microporous
 metal-organic polycatenation framework exhibiting highly selective CO2
 capture.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9822
_journal_page_last               9825
_journal_paper_doi               10.1039/c3dt50997d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C48 H45 N7 O13 Zn2'
_chemical_formula_weight         1058.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.200(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.405(3)
_cell_length_b                   24.813(7)
_cell_length_c                   19.681(5)
_cell_measurement_reflns_used    2637
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.3975
_cell_measurement_theta_min      2.52
_cell_volume                     4879(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0925
_diffrn_reflns_av_sigmaI/netI    0.0973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31706
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  0.8329
_exptl_absorpt_correction_T_min  0.7568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2172
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         8678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0559
_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)+(0.0592P)²+3.2298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1501
_reflns_number_gt                5124
_reflns_number_total             8678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50997d.cif
_cod_data_source_block           01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        C48H45N7O13Zn2
_cod_database_code               7030074
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.11768(6) 0.60149(2) 0.72330(3) 0.02883(18) Uani 1 1 d .
Zn2 Zn 1.12092(6) 1.02802(2) 0.21078(3) 0.02932(18) Uani 1 1 d .
O1 O 0.1987(5) 0.65412(17) 0.6292(2) 0.0745(15) Uani 1 1 d .
O2 O 0.1978(4) 0.67215(14) 0.7389(2) 0.0470(10) Uani 1 1 d .
O3 O 1.0602(3) 0.91937(14) 0.30839(18) 0.0359(9) Uani 1 1 d .
O4 O 1.0477(4) 1.00844(14) 0.2908(2) 0.0415(9) Uani 1 1 d .
O5 O 0.2113(4) 1.40237(13) 0.7398(2) 0.0422(10) Uani 1 1 d .
O6 O 0.2305(4) 1.42116(14) 0.6341(2) 0.0449(10) Uani 1 1 d .
O7 O 0.1985(3) 0.53911(12) 0.6965(2) 0.0400(9) Uani 1 1 d .
H7A H 0.2807 0.5387 0.7197 0.048 Uiso 1 1 d R
O8 O 0.4247(4) 0.93777(14) 0.7563(2) 0.0469(10) Uani 1 1 d .
O9 O 0.3731(6) 1.13302(16) 0.7333(3) 0.0914(19) Uani 1 1 d .
O10 O 0.6640(4) 1.08067(14) 0.5037(2) 0.0467(11) Uani 1 1 d .
N1 N -0.0734(4) 0.60248(17) 0.6545(2) 0.0336(10) Uani 1 1 d .
N2 N -0.9398(4) 0.54417(16) 0.3632(2) 0.0321(10) Uani 1 1 d .
N3 N 0.4164(4) 0.89561(16) 0.6533(2) 0.0358(11) Uani 1 1 d .
H3' H 0.4329 0.9003 0.6132 0.043 Uiso 1 1 calc R
N4 N 0.4575(5) 1.18205(16) 0.6618(2) 0.0434(12) Uani 1 1 d .
H4' H 0.5090 1.1809 0.6345 0.052 Uiso 1 1 calc R
N5 N 0.7303(4) 0.99356(16) 0.5222(2) 0.0316(10) Uani 1 1 d .
H5 H 0.7256 0.9652 0.5465 0.038 Uiso 1 1 calc R
C1 C 0.2197(6) 0.6854(2) 0.6805(3) 0.0447(15) Uani 1 1 d .
C2 C 0.2717(6) 0.7410(2) 0.6745(3) 0.0418(15) Uani 1 1 d .
C3 C 0.3025(7) 0.7569(2) 0.6150(3) 0.0586(19) Uani 1 1 d .
H3 H 0.2941 0.7325 0.5782 0.070 Uiso 1 1 calc R
C4 C 0.3464(7) 0.8088(2) 0.6079(3) 0.0552(18) Uani 1 1 d .
H4 H 0.3624 0.8195 0.5657 0.066 Uiso 1 1 calc R
C5 C 0.3665(5) 0.8448(2) 0.6638(3) 0.0335(13) Uani 1 1 d .
C6 C 0.3372(5) 0.8283(2) 0.7245(3) 0.0397(14) Uani 1 1 d .
H6 H 0.3493 0.8520 0.7624 0.048 Uiso 1 1 calc R
C7 C 0.2904(6) 0.7772(2) 0.7295(3) 0.0446(15) Uani 1 1 d .
H7 H 0.2708 0.7668 0.7709 0.054 Uiso 1 1 calc R
C8 C 0.4420(5) 0.93813(19) 0.6977(3) 0.0286(12) Uani 1 1 d .
C9 C 0.4895(5) 0.98793(19) 0.6694(3) 0.0265(11) Uani 1 1 d .
C10 C 0.4542(5) 1.03657(18) 0.6926(3) 0.0299(12) Uani 1 1 d .
H10 H 0.4075 1.0371 0.7266 0.036 Uiso 1 1 calc R
C11 C 0.4876(5) 1.08521(19) 0.6658(3) 0.0303(12) Uani 1 1 d .
C12 C 0.5591(5) 1.08339(19) 0.6161(3) 0.0317(13) Uani 1 1 d .
H12 H 0.5817 1.1154 0.5977 0.038 Uiso 1 1 calc R
C13 C 0.5974(5) 1.03487(18) 0.5935(3) 0.0260(11) Uani 1 1 d .
C14 C 0.5638(5) 0.98687(19) 0.6205(3) 0.0286(12) Uani 1 1 d .
H14 H 0.5908 0.9541 0.6060 0.034 Uiso 1 1 calc R
C15 C 0.4361(6) 1.1359(2) 0.6905(3) 0.0389(14) Uani 1 1 d .
C16 C 1.0235(5) 0.9663(2) 0.3205(3) 0.0288(12) Uani 1 1 d .
C17 C 0.9457(5) 0.97308(19) 0.3732(2) 0.0262(11) Uani 1 1 d .
C18 C 0.9194(5) 1.02412(19) 0.3931(3) 0.0314(12) Uani 1 1 d .
H18 H 0.9494 1.0537 0.3728 0.038 Uiso 1 1 calc R
C19 C 0.8497(5) 1.0327(2) 0.4423(3) 0.0325(12) Uani 1 1 d .
H19 H 0.8352 1.0676 0.4558 0.039 Uiso 1 1 calc R
C20 C 0.8014(5) 0.9890(2) 0.4714(3) 0.0287(12) Uani 1 1 d .
C21 C 0.8263(5) 0.9371(2) 0.4504(3) 0.0350(13) Uani 1 1 d .
H21 H 0.7940 0.9075 0.4696 0.042 Uiso 1 1 calc R
C22 C 0.8976(5) 0.9289(2) 0.4021(3) 0.0340(13) Uani 1 1 d .
H22 H 0.9135 0.8941 0.3889 0.041 Uiso 1 1 calc R
C23 C 0.6683(5) 1.03848(19) 0.5365(3) 0.0285(11) Uani 1 1 d .
C24 C 0.2462(5) 1.3896(2) 0.6850(3) 0.0375(14) Uani 1 1 d .
C25 C 0.3053(5) 1.3358(2) 0.6820(3) 0.0360(13) Uani 1 1 d .
C26 C 0.3112(6) 1.2979(2) 0.7333(3) 0.0440(15) Uani 1 1 d .
H26 H 0.2819 1.3067 0.7724 0.053 Uiso 1 1 calc R
C27 C 0.3604(6) 1.2463(2) 0.7281(3) 0.0462(16) Uani 1 1 d .
H27 H 0.3631 1.2210 0.7633 0.055 Uiso 1 1 calc R
C28 C 0.4047(5) 1.2331(2) 0.6713(3) 0.0364(13) Uani 1 1 d .
C29 C 0.4009(6) 1.2711(2) 0.6192(3) 0.0540(18) Uani 1 1 d .
H29 H 0.4323 1.2624 0.5807 0.065 Uiso 1 1 calc R
C30 C 0.3510(6) 1.3215(2) 0.6244(3) 0.0515(17) Uani 1 1 d .
H30 H 0.3476 1.3466 0.5888 0.062 Uiso 1 1 calc R
C31 C -0.8268(5) 0.5496(2) 0.3440(3) 0.0418(15) Uani 1 1 d .
H31 H -0.8306 0.5450 0.2966 0.050 Uiso 1 1 calc R
C32 C -0.7055(5) 0.5617(2) 0.3910(3) 0.0464(15) Uani 1 1 d .
H32 H -0.6294 0.5644 0.3752 0.056 Uiso 1 1 calc R
C33 C -0.6960(5) 0.5700(2) 0.4616(3) 0.0383(14) Uani 1 1 d .
C34 C -0.8137(5) 0.5645(3) 0.4812(3) 0.0509(16) Uani 1 1 d .
H34 H -0.8126 0.5696 0.5282 0.061 Uiso 1 1 calc R
C35 C -0.9325(6) 0.5517(2) 0.4313(3) 0.0462(15) Uani 1 1 d .
H35 H -1.0100 0.5482 0.4457 0.055 Uiso 1 1 calc R
C36 C -0.5708(5) 0.5826(2) 0.5144(3) 0.0439(15) Uani 1 1 d .
H36 H -0.5762 0.5949 0.5582 0.053 Uiso 1 1 calc R
C37 C -0.1857(5) 0.6051(2) 0.6742(3) 0.0401(14) Uani 1 1 d .
H37 H -0.1794 0.6121 0.7214 0.048 Uiso 1 1 calc R
C38 C -0.3104(5) 0.5980(2) 0.6280(3) 0.0457(15) Uani 1 1 d .
H38 H -0.3861 0.6003 0.6442 0.055 Uiso 1 1 calc R
C39 C -0.3239(5) 0.5876(2) 0.5572(3) 0.0378(13) Uani 1 1 d .
C40 C -0.2069(5) 0.5863(2) 0.5368(3) 0.0452(15) Uani 1 1 d .
H40 H -0.2103 0.5804 0.4896 0.054 Uiso 1 1 calc R
C41 C -0.0857(6) 0.5937(2) 0.5864(3) 0.0450(15) Uani 1 1 d .
H41 H -0.0084 0.5925 0.5715 0.054 Uiso 1 1 calc R
C42 C -0.4512(5) 0.5781(2) 0.5054(3) 0.0434(14) Uani 1 1 d .
H42 H -0.4477 0.5677 0.4606 0.052 Uiso 1 1 calc R
O12 O 0.3574(6) 0.7891(2) 0.4269(3) 0.0844(16) Uani 1 1 d .
N6 N 0.1446(8) 0.7586(3) 0.3959(4) 0.097(2) Uani 1 1 d .
C46 C 0.1783(12) 0.7040(3) 0.4095(6) 0.150(5) Uani 1 1 d .
H46A H 0.2737 0.7006 0.4279 0.226 Uiso 1 1 calc R
H46B H 0.1484 0.6838 0.3663 0.226 Uiso 1 1 calc R
H46C H 0.1359 0.6904 0.4435 0.226 Uiso 1 1 calc R
C47 C 0.0007(12) 0.7735(6) 0.3614(9) 0.227(8) Uani 1 1 d .
H47A H -0.0035 0.8094 0.3427 0.341 Uiso 1 1 calc R
H47B H -0.0488 0.7719 0.3959 0.341 Uiso 1 1 calc R
H47C H -0.0372 0.7487 0.3238 0.341 Uiso 1 1 calc R
C48 C 0.2358(10) 0.7967(3) 0.4036(4) 0.078(2) Uani 1 1 d .
H48 H 0.2066 0.8316 0.3905 0.094 Uiso 1 1 calc R
O11 O 0.7089(9) 0.6185(2) 0.0733(5) 0.159(4) Uani 1 1 d .
N7 N 0.8040(15) 0.6971(5) 0.0984(6) 0.184(6) Uani 1 1 d .
C43 C 0.780(3) 0.7566(8) 0.0912(13) 0.41(2) Uani 1 1 d .
H43A H 0.6927 0.7633 0.0602 0.620 Uiso 1 1 calc R
H43B H 0.8463 0.7728 0.0719 0.620 Uiso 1 1 calc R
H43C H 0.7870 0.7718 0.1369 0.620 Uiso 1 1 calc R
C44 C 0.943(2) 0.6959(14) 0.1380(15) 0.51(3) Uani 1 1 d .
H44A H 0.9723 0.6591 0.1452 0.766 Uiso 1 1 calc R
H44B H 0.9533 0.7130 0.1830 0.766 Uiso 1 1 calc R
H44C H 0.9947 0.7147 0.1123 0.766 Uiso 1 1 calc R
C45 C 0.717(3) 0.6618(9) 0.0786(12) 0.43(2) Uani 1 1 d .
O1W O 0.4098(4) 0.99542(18) 0.1375(2) 0.0699(13) 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 0.0033 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
O7 Zn1 O2 125.31(16) . .
O7 Zn1 O3 106.27(15) . 4_476
O2 Zn1 O3 108.61(15) . 4_476
O7 Zn1 N1 104.24(16) . .
O2 Zn1 N1 112.77(17) . .
O3 Zn1 N1 95.42(16) 4_476 .
O7 Zn2 O5 128.34(16) 4_675 4_685
O7 Zn2 O4 100.07(15) 4_675 .
O5 Zn2 O4 103.95(15) 4_685 .
O7 Zn2 N2 113.88(16) 4_675 2
O5 Zn2 N2 107.49(16) 4_685 2
O4 Zn2 N2 97.40(16) . 2
O7 Zn2 O6 93.97(13) 4_675 4_685
O5 Zn2 O6 57.82(14) 4_685 4_685
O4 Zn2 O6 161.67(14) . 4_685
N2 Zn2 O6 87.51(15) 2 4_685
O7 Zn2 C24 114.23(17) 4_675 4_685
O5 Zn2 C24 29.22(16) 4_685 4_685
O4 Zn2 C24 133.02(17) . 4_685
N2 Zn2 C24 96.90(17) 2 4_685
O6 Zn2 C24 28.67(14) 4_685 4_685
C1 O2 Zn1 105.6(3) . .
C16 O3 Zn1 124.9(3) . 4_675
C16 O4 Zn2 137.8(3) . .
C24 O5 Zn2 101.5(3) . 4_486
C24 O6 Zn2 79.0(3) . 4_486
Zn1 O7 Zn2 115.55(17) . 4_476
Zn1 O7 H7A 108.4 . .
Zn2 O7 H7A 108.4 4_476 .
C41 N1 C37 117.2(5) . .
C41 N1 Zn1 117.6(4) . .
C37 N1 Zn1 124.8(4) . .
C35 N2 C31 117.5(5) . .
C35 N2 Zn2 121.2(4) . 2_545
C31 N2 Zn2 121.3(4) . 2_545
C8 N3 C5 128.5(4) . .
C8 N3 H3' 115.7 . .
C5 N3 H3' 115.7 . .
C15 N4 C28 127.0(5) . .
C15 N4 H4' 116.5 . .
C28 N4 H4' 116.5 . .
C23 N5 C20 126.1(4) . .
C23 N5 H5 117.0 . .
C20 N5 H5 117.0 . .
O1 C1 O2 122.4(5) . .
O1 C1 C2 119.8(6) . .
O2 C1 C2 117.8(5) . .
C3 C2 C7 118.2(5) . .
C3 C2 C1 121.0(5) . .
C7 C2 C1 120.9(5) . .
C2 C3 C4 121.5(6) . .
C2 C3 H3 119.3 . .
C4 C3 H3 119.3 . .
C5 C4 C3 119.9(5) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C6 C5 C4 118.5(5) . .
C6 C5 N3 125.2(5) . .
C4 C5 N3 116.3(5) . .
C7 C6 C5 120.5(5) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C6 C7 C2 121.4(5) . .
C6 C7 H7 119.3 . .
C2 C7 H7 119.3 . .
O8 C8 N3 123.7(4) . .
O8 C8 C9 120.8(5) . .
N3 C8 C9 115.6(4) . .
C10 C9 C14 119.8(4) . .
C10 C9 C8 117.1(4) . .
C14 C9 C8 123.1(4) . .
C9 C10 C11 120.9(5) . .
C9 C10 H10 119.5 . .
C11 C10 H10 119.5 . .
C12 C11 C10 118.5(4) . .
C12 C11 C15 124.6(4) . .
C10 C11 C15 116.9(4) . .
C13 C12 C11 121.1(4) . .
C13 C12 H12 119.4 . .
C11 C12 H12 119.4 . .
C12 C13 C14 119.8(4) . .
C12 C13 C23 115.7(4) . .
C14 C13 C23 124.4(4) . .
C13 C14 C9 119.8(4) . .
C13 C14 H14 120.1 . .
C9 C14 H14 120.1 . .
O9 C15 N4 122.6(5) . .
O9 C15 C11 119.3(5) . .
N4 C15 C11 118.0(5) . .
O4 C16 O3 124.5(5) . .
O4 C16 C17 116.6(4) . .
O3 C16 C17 118.9(4) . .
C18 C17 C22 119.0(4) . .
C18 C17 C16 119.4(4) . .
C22 C17 C16 121.5(4) . .
C17 C18 C19 121.9(5) . .
C17 C18 H18 119.0 . .
C19 C18 H18 119.0 . .
C18 C19 C20 119.5(5) . .
C18 C19 H19 120.3 . .
C20 C19 H19 120.3 . .
C19 C20 C21 118.7(5) . .
C19 C20 N5 123.8(4) . .
C21 C20 N5 117.5(4) . .
C22 C21 C20 121.4(5) . .
C22 C21 H21 119.3 . .
C20 C21 H21 119.3 . .
C21 C22 C17 119.5(5) . .
C21 C22 H22 120.3 . .
C17 C22 H22 120.3 . .
O10 C23 N5 122.9(5) . .
O10 C23 C13 119.3(4) . .
N5 C23 C13 117.7(4) . .
O6 C24 O5 121.4(5) . .
O6 C24 C25 119.9(5) . .
O5 C24 C25 118.7(5) . .
O6 C24 Zn2 72.3(3) . 4_486
O5 C24 Zn2 49.3(2) . 4_486
C25 C24 Zn2 166.8(4) . 4_486
C26 C25 C30 118.0(5) . .
C26 C25 C24 121.7(5) . .
C30 C25 C24 120.3(5) . .
C25 C26 C27 121.3(5) . .
C25 C26 H26 119.4 . .
C27 C26 H26 119.4 . .
C28 C27 C26 119.8(5) . .
C28 C27 H27 120.1 . .
C26 C27 H27 120.1 . .
C27 C28 C29 119.7(5) . .
C27 C28 N4 123.9(5) . .
C29 C28 N4 116.4(5) . .
C30 C29 C28 120.0(5) . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C29 C30 C25 121.1(5) . .
C29 C30 H30 119.4 . .
C25 C30 H30 119.4 . .
N2 C31 C32 123.1(5) . .
N2 C31 H31 118.4 . .
C32 C31 H31 118.4 . .
C31 C32 C33 120.3(5) . .
C31 C32 H32 119.9 . .
C33 C32 H32 119.9 . .
C32 C33 C34 116.4(5) . .
C32 C33 C36 123.2(5) . .
C34 C33 C36 120.3(5) . .
C35 C34 C33 120.4(5) . .
C35 C34 H34 119.8 . .
C33 C34 H34 119.8 . .
N2 C35 C34 122.3(5) . .
N2 C35 H35 118.8 . .
C34 C35 H35 118.8 . .
C42 C36 C33 125.4(6) . .
C42 C36 H36 117.3 . .
C33 C36 H36 117.3 . .
N1 C37 C38 123.0(5) . .
N1 C37 H37 118.5 . .
C38 C37 H37 118.5 . .
C37 C38 C39 120.1(5) . .
C37 C38 H38 119.9 . .
C39 C38 H38 119.9 . .
C38 C39 C40 116.5(5) . .
C38 C39 C42 123.7(5) . .
C40 C39 C42 119.8(5) . .
C41 C40 C39 119.7(5) . .
C41 C40 H40 120.1 . .
C39 C40 H40 120.1 . .
N1 C41 C40 123.4(5) . .
N1 C41 H41 118.3 . .
C40 C41 H41 118.3 . .
C36 C42 C39 127.4(6) . .
C36 C42 H42 116.3 . .
C39 C42 H42 116.3 . .
C48 N6 C46 122.4(9) . .
C48 N6 C47 118.0(8) . .
C46 N6 C47 119.0(8) . .
N6 C46 H46A 109.5 . .
N6 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
N6 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
N6 C47 H47A 109.5 . .
N6 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
N6 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
O12 C48 N6 124.3(8) . .
O12 C48 H48 117.8 . .
N6 C48 H48 117.8 . .
C45 N7 C44 134(3) . .
C45 N7 C43 125(3) . .
C44 N7 C43 100.7(15) . .
N7 C43 H43A 109.5 . .
N7 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
N7 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
N7 C44 H44A 109.5 . .
N7 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
N7 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O11 C45 N7 139(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O7 1.905(3) .
Zn1 O2 1.929(4) .
Zn1 O3 1.997(3) 4_476
Zn1 N1 2.070(4) .
Zn2 O7 1.906(3) 4_675
Zn2 O5 1.973(3) 4_685
Zn2 O4 1.992(4) .
Zn2 N2 2.074(4) 2
Zn2 O6 2.475(4) 4_685
Zn2 C24 2.551(5) 4_685
O1 C1 1.242(7) .
O2 C1 1.277(7) .
O3 C16 1.269(6) .
O3 Zn1 1.997(3) 4_675
O4 C16 1.257(6) .
O5 C24 1.271(6) .
O5 Zn2 1.973(3) 4_486
O6 C24 1.246(6) .
O6 Zn2 2.475(4) 4_486
O7 Zn2 1.906(3) 4_476
O7 H7A 0.8500 .
O8 C8 1.217(6) .
O9 C15 1.205(6) .
O10 C23 1.224(5) .
N1 C41 1.328(6) .
N1 C37 1.332(6) .
N2 C35 1.334(7) .
N2 C31 1.338(6) .
N2 Zn2 2.074(4) 2_545
N3 C8 1.348(6) .
N3 C5 1.401(6) .
N3 H3' 0.8600 .
N4 C15 1.322(6) .
N4 C28 1.412(6) .
N4 H4' 0.8600 .
N5 C23 1.356(6) .
N5 C20 1.404(6) .
N5 H5 0.8600 .
C1 C2 1.498(7) .
C2 C3 1.355(8) .
C2 C7 1.380(7) .
C3 C4 1.387(7) .
C3 H3 0.9300 .
C4 C5 1.386(7) .
C4 H4 0.9300 .
C5 C6 1.375(7) .
C6 C7 1.371(7) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.495(6) .
C9 C10 1.376(6) .
C9 C14 1.392(7) .
C10 C11 1.399(6) .
C10 H10 0.9300 .
C11 C12 1.384(7) .
C11 C15 1.501(7) .
C12 C13 1.381(6) .
C12 H12 0.9300 .
C13 C14 1.389(6) .
C13 C23 1.507(6) .
C14 H14 0.9300 .
C16 C17 1.492(6) .
C17 C18 1.376(6) .
C17 C22 1.391(7) .
C18 C19 1.378(7) .
C18 H18 0.9300 .
C19 C20 1.384(7) .
C19 H19 0.9300 .
C20 C21 1.399(7) .
C21 C22 1.374(7) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C24 C25 1.476(7) .
C24 Zn2 2.551(5) 4_486
C25 C26 1.369(7) .
C25 C30 1.393(7) .
C26 C27 1.393(7) .
C26 H26 0.9300 .
C27 C28 1.363(7) .
C27 H27 0.9300 .
C28 C29 1.386(7) .
C29 C30 1.369(7) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.375(7) .
C31 H31 0.9300 .
C32 C33 1.380(7) .
C32 H32 0.9300 .
C33 C34 1.389(7) .
C33 C36 1.456(7) .
C34 C35 1.385(7) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 C42 1.310(7) .
C36 H36 0.9300 .
C37 C38 1.372(7) .
C37 H37 0.9300 .
C38 C39 1.384(7) .
C38 H38 0.9300 .
C39 C40 1.385(7) .
C39 C42 1.448(7) .
C40 C41 1.376(7) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 H42 0.9300 .
O12 C48 1.234(9) .
N6 C48 1.317(9) .
N6 C46 1.406(10) .
N6 C47 1.507(12) .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 H48 0.9300 .
O11 C45 1.08(2) .
N7 C45 1.243(16) .
N7 C44 1.44(2) .
N7 C43 1.50(2) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
