#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:35:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179852 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/48/7014824.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_7014824
loop_
_publ_author_name
'Zhang, Wei Hong'
'Dong, Zhe'
'Wang, Yao Yu'
'Hou, Lei'
'Jin, Jun Cheng'
'Huang, Wen Huan'
'Shi, Qi Zhen'
_publ_section_title
;
 Synthesis, structural diversity and fluorescent characterisation of a
 series of d10 metal--organic frameworks (MOFs): reaction conditions,
 secondary ligand and metal effects
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2509
_journal_paper_doi               10.1039/c0dt01206h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C41 H50 N2 O8 Zn2'
_chemical_formula_sum            'C41 H50 N2 O8 Zn2'
_chemical_formula_weight         829.57
_chemical_name_systematic
;
?
;
_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           SHELXL-97
_cell_angle_alpha                101.690(2)
_cell_angle_beta                 105.584(2)
_cell_angle_gamma                103.652(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7872(15)
_cell_length_b                   12.1029(15)
_cell_length_c                   14.0397(17)
_cell_measurement_reflns_used    846
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      17.614
_cell_measurement_theta_min      2.815
_cell_volume                     1797.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15833
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    1.393
_exptl_absorpt_correction_T_max  0.9336
_exptl_absorpt_correction_T_min  0.8732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7282
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0426
_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)+(0.0375P)²+1.1409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                5009
_reflns_number_total             7282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01206H.TXT
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014824
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.74125(4) 0.68706(3) 0.18827(3) 0.01503(11) Uani 1 1 d U . .
Zn2 Zn 0.75525(4) 0.78529(3) 0.41799(3) 0.01504(11) Uani 1 1 d . . .
N1 N 0.7340(3) 1.5228(2) 1.0956(2) 0.0154(6) Uani 1 1 d . . .
N2 N 0.7708(3) 0.9149(2) 0.5405(2) 0.0166(6) Uani 1 1 d . . .
O1 O 0.7670(2) 0.8572(2) 0.30506(17) 0.0164(5) Uani 1 1 d . . .
O2 O 0.5890(2) 0.8864(2) 0.31096(19) 0.0200(6) Uani 1 1 d . . .
O5 O 0.6644(2) 0.7516(2) 0.07128(18) 0.0192(6) Uani 1 1 d . . .
O6 O 0.8632(2) 0.7805(2) 0.10285(18) 0.0226(5) Uani 1 1 d U . .
O8 O 0.4001(2) 0.3377(2) -0.37827(18) 0.0189(5) Uani 1 1 d . . .
O7 O 0.4208(2) 0.3851(2) -0.21024(18) 0.0193(6) Uani 1 1 d . . .
O3 O 1.0930(2) 1.2561(2) 0.53733(18) 0.0191(6) Uani 1 1 d . . .
O4 O 1.1112(2) 1.3237(2) 0.70229(18) 0.0210(6) Uani 1 1 d . . .
C1 C 0.6808(3) 0.9096(3) 0.2845(3) 0.0171(8) Uani 1 1 d . . .
C2 C 0.7049(3) 1.0041(3) 0.2308(3) 0.0169(8) Uani 1 1 d . . .
H2A H 0.6343 0.9843 0.1664 0.020 Uiso 1 1 calc R . .
H2B H 0.7798 1.0045 0.2115 0.020 Uiso 1 1 calc R . .
C15 C 0.7618(3) 0.7862(3) 0.0494(3) 0.0169(8) Uani 1 1 d . . .
C16 C 0.7519(3) 0.8303(3) -0.0447(3) 0.0167(8) Uani 1 1 d . . .
H16A H 0.8199 0.9050 -0.0266 0.020 Uiso 1 1 calc R . .
H16B H 0.6726 0.8482 -0.0656 0.020 Uiso 1 1 calc R . .
C28 C 0.4641(3) 0.3728(3) -0.2831(3) 0.0169(8) Uani 1 1 d . . .
C27 C 0.6023(3) 0.3986(3) -0.2565(3) 0.0164(8) Uani 1 1 d . . .
H27A H 0.6179 0.3435 -0.3105 0.020 Uiso 1 1 calc R . .
H27B H 0.6342 0.3800 -0.1908 0.020 Uiso 1 1 calc R . .
C14 C 1.0531(3) 1.2974(3) 0.6079(3) 0.0163(8) Uani 1 1 d . . .
C13 C 0.9270(3) 1.3156(3) 0.5811(3) 0.0159(7) Uani 1 1 d . . .
H13A H 0.9406 1.4006 0.6128 0.019 Uiso 1 1 calc R . .
H13B H 0.8804 1.2708 0.6175 0.019 Uiso 1 1 calc R . .
C40 C 0.8393(3) 1.5048(3) 1.0875(3) 0.0178(8) Uani 1 1 d . . .
H40 H 0.9127 1.5705 1.1129 0.021 Uiso 1 1 calc R . .
C41 C 0.8447(4) 1.3943(3) 1.0434(3) 0.0212(8) Uani 1 1 d . . .
H41 H 0.9206 1.3852 1.0375 0.025 Uiso 1 1 calc R . .
C37 C 0.7400(4) 1.2969(3) 1.0080(3) 0.0192(8) Uani 1 1 d . . .
C38 C 0.6300(4) 1.3172(3) 1.0112(3) 0.0205(8) Uani 1 1 d . . .
H38 H 0.5545 1.2539 0.9830 0.025 Uiso 1 1 calc R . .
C39 C 0.6311(3) 1.4304(3) 1.0557(3) 0.0180(8) Uani 1 1 d . . .
H39 H 0.5552 1.4429 1.0580 0.022 Uiso 1 1 calc R . .
C3 C 0.7233(3) 1.1294(3) 0.2979(3) 0.0144(7) Uani 1 1 d . . .
C4 C 0.7710(3) 1.2191(3) 0.2428(3) 0.0173(8) Uani 1 1 d . . .
H4A H 0.8497 1.2115 0.2342 0.021 Uiso 1 1 calc R . .
H4B H 0.7099 1.2018 0.1734 0.021 Uiso 1 1 calc R . .
C5 C 0.7917(3) 1.3457(3) 0.3054(3) 0.0176(8) Uani 1 1 d . . .
H5 H 0.8238 1.4030 0.2694 0.021 Uiso 1 1 calc R . .
C12 C 0.6687(3) 1.3577(3) 0.3154(3) 0.0195(8) Uani 1 1 d . . .
H12A H 0.6810 1.4396 0.3554 0.023 Uiso 1 1 calc R . .
H12B H 0.6076 1.3413 0.2462 0.023 Uiso 1 1 calc R . .
C10 C 0.6206(3) 1.2695(3) 0.3704(3) 0.0189(8) Uani 1 1 d . . .
H10 H 0.5403 1.2768 0.3776 0.023 Uiso 1 1 calc R . .
C9 C 0.6011(3) 1.1432(3) 0.3084(3) 0.0165(8) Uani 1 1 d . . .
H9A H 0.5397 1.1251 0.2391 0.020 Uiso 1 1 calc R . .
H9B H 0.5683 1.0863 0.3435 0.020 Uiso 1 1 calc R . .
C7 C 0.8397(3) 1.2845(3) 0.4697(3) 0.0142(7) Uani 1 1 d . . .
C11 C 0.7152(3) 1.2956(3) 0.4771(3) 0.0165(8) Uani 1 1 d . . .
H11A H 0.6831 1.2394 0.5131 0.020 Uiso 1 1 calc R . .
H11B H 0.7274 1.3769 0.5183 0.020 Uiso 1 1 calc R . .
C8 C 0.8183(3) 1.1583(3) 0.4056(2) 0.0133(7) Uani 1 1 d . . .
H8A H 0.7884 1.1011 0.4415 0.016 Uiso 1 1 calc R . .
H8B H 0.8977 1.1502 0.3989 0.016 Uiso 1 1 calc R . .
C6 C 0.8853(3) 1.3722(3) 0.4124(3) 0.0167(8) Uani 1 1 d . . .
H6A H 0.8985 1.4541 0.4528 0.020 Uiso 1 1 calc R . .
H6B H 0.9655 1.3666 0.4060 0.020 Uiso 1 1 calc R . .
C17 C 0.7582(3) 0.7407(3) -0.1370(3) 0.0156(7) Uani 1 1 d . . .
C18 C 0.7111(3) 0.7776(3) -0.2353(3) 0.0161(8) Uani 1 1 d . . .
H18A H 0.6257 0.7809 -0.2451 0.019 Uiso 1 1 calc R . .
H18B H 0.7642 0.8577 -0.2277 0.019 Uiso 1 1 calc R . .
C19 C 0.7123(3) 0.6891(3) -0.3303(3) 0.0169(8) Uani 1 1 d . . .
H19 H 0.6805 0.7139 -0.3935 0.020 Uiso 1 1 calc R . .
C20 C 0.8451(3) 0.6874(3) -0.3153(3) 0.0220(8) Uani 1 1 d . . .
H20A H 0.8983 0.7671 -0.3089 0.026 Uiso 1 1 calc R . .
H20B H 0.8474 0.6305 -0.3759 0.026 Uiso 1 1 calc R . .
C21 C 0.8937(3) 0.6508(3) -0.2176(3) 0.0175(8) Uani 1 1 d . . .
H21 H 0.9805 0.6495 -0.2077 0.021 Uiso 1 1 calc R . .
C25 C 0.8122(3) 0.5283(3) -0.2283(3) 0.0183(8) Uani 1 1 d . . .
H25A H 0.8437 0.5049 -0.1651 0.022 Uiso 1 1 calc R . .
H25B H 0.8161 0.4702 -0.2872 0.022 Uiso 1 1 calc R . .
C26 C 0.6783(3) 0.5256(3) -0.2454(3) 0.0133(7) Uani 1 1 d . . .
C23 C 0.6756(3) 0.6154(3) -0.1517(3) 0.0139(7) Uani 1 1 d . . .
H23A H 0.5894 0.6163 -0.1617 0.017 Uiso 1 1 calc R . .
H23B H 0.7044 0.5904 -0.0889 0.017 Uiso 1 1 calc R . .
C24 C 0.6302(3) 0.5645(3) -0.3421(3) 0.0166(8) Uani 1 1 d . . .
H24A H 0.5439 0.5650 -0.3524 0.020 Uiso 1 1 calc R . .
H24B H 0.6307 0.5076 -0.4034 0.020 Uiso 1 1 calc R . .
C22 C 0.8908(3) 0.7392(3) -0.1234(3) 0.0186(8) Uani 1 1 d . . .
H22A H 0.9238 0.7160 -0.0603 0.022 Uiso 1 1 calc R . .
H22B H 0.9439 0.8195 -0.1153 0.022 Uiso 1 1 calc R . .
C33 C 0.8807(3) 0.9763(3) 0.6120(3) 0.0172(8) Uani 1 1 d . . .
H33 H 0.9520 0.9580 0.6034 0.021 Uiso 1 1 calc R . .
C32 C 0.8959(3) 1.0648(3) 0.6977(3) 0.0177(8) Uani 1 1 d . . .
H32 H 0.9760 1.1065 0.7465 0.021 Uiso 1 1 calc R . .
C31 C 0.7926(3) 1.0922(3) 0.7117(3) 0.0177(8) Uani 1 1 d . . .
C30 C 0.6789(3) 1.0323(3) 0.6352(3) 0.0192(8) Uani 1 1 d . . .
H30 H 0.6070 1.0522 0.6401 0.023 Uiso 1 1 calc R . .
C29 C 0.6709(3) 0.9441(3) 0.5524(3) 0.0180(8) Uani 1 1 d . . .
H29 H 0.5921 0.9023 0.5017 0.022 Uiso 1 1 calc R . .
C34 C 0.8028(4) 1.1786(3) 0.8097(3) 0.0223(8) Uani 1 1 d . . .
H34A H 0.7864 1.2508 0.7946 0.027 Uiso 1 1 calc R . .
H34B H 0.8878 1.2020 0.8594 0.027 Uiso 1 1 calc R . .
C35 C 0.7088(4) 1.1212(3) 0.8574(3) 0.0247(9) Uani 1 1 d . . .
H35A H 0.6277 1.1307 0.8240 0.030 Uiso 1 1 calc R . .
H35B H 0.6983 1.0351 0.8418 0.030 Uiso 1 1 calc R . .
C36 C 0.7452(4) 1.1723(3) 0.9729(3) 0.0255(9) Uani 1 1 d . . .
H36A H 0.6898 1.1198 0.9984 0.031 Uiso 1 1 calc R . .
H36B H 0.8305 1.1715 1.0054 0.031 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
_geom_angle_publ_flag
O7 Zn1 O4 111.35(10) 2_665 2_776 ?
O7 Zn1 O5 95.50(10) 2_665 . ?
O4 Zn1 O5 152.41(10) 2_776 . ?
O7 Zn1 N1 92.42(10) 2_665 1_544 ?
O4 Zn1 N1 87.98(10) 2_776 1_544 ?
O5 Zn1 N1 97.43(10) . 1_544 ?
O7 Zn1 O1 88.80(9) 2_665 . ?
O4 Zn1 O1 84.32(9) 2_776 . ?
O5 Zn1 O1 90.21(9) . . ?
N1 Zn1 O1 172.11(10) 1_544 . ?
O7 Zn1 O6 154.73(9) 2_665 . ?
O4 Zn1 O6 93.92(9) 2_776 . ?
O5 Zn1 O6 59.46(9) . . ?
N1 Zn1 O6 87.97(10) 1_544 . ?
O1 Zn1 O6 94.25(8) . . ?
O8 Zn2 O3 117.97(10) 2_665 2_776 ?
O8 Zn2 O1 111.24(10) 2_665 . ?
O3 Zn2 O1 106.08(10) 2_776 . ?
O8 Zn2 N2 109.87(11) 2_665 . ?
O3 Zn2 N2 103.29(11) 2_776 . ?
O1 Zn2 N2 107.71(11) . . ?
C39 N1 C40 117.8(3) . . ?
C39 N1 Zn1 122.4(2) . 1_566 ?
C40 N1 Zn1 119.2(2) . 1_566 ?
C33 N2 C29 117.6(3) . . ?
C33 N2 Zn2 121.2(2) . . ?
C29 N2 Zn2 121.2(2) . . ?
C1 O1 Zn2 109.9(2) . . ?
C1 O1 Zn1 117.06(19) . . ?
Zn2 O1 Zn1 95.85(9) . . ?
C15 O5 Zn1 96.4(2) . . ?
C15 O6 Zn1 83.1(2) . . ?
C28 O8 Zn2 116.4(2) . 2_665 ?
C28 O7 Zn1 136.6(2) . 2_665 ?
C14 O3 Zn2 116.3(2) . 2_776 ?
C14 O4 Zn1 145.9(2) . 2_776 ?
O2 C1 O1 122.3(3) . . ?
O2 C1 C2 121.8(3) . . ?
O1 C1 C2 115.8(3) . . ?
C1 C2 C3 113.0(3) . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
O6 C15 O5 120.8(3) . . ?
O6 C15 C16 120.8(3) . . ?
O5 C15 C16 118.3(3) . . ?
C15 C16 C17 113.3(3) . . ?
C15 C16 H16A 108.9 . . ?
C17 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
O7 C28 O8 125.0(3) . . ?
O7 C28 C27 118.2(3) . . ?
O8 C28 C27 116.8(3) . . ?
C28 C27 C26 117.0(3) . . ?
C28 C27 H27A 108.0 . . ?
C26 C27 H27A 108.0 . . ?
C28 C27 H27B 108.0 . . ?
C26 C27 H27B 108.0 . . ?
H27A C27 H27B 107.3 . . ?
O4 C14 O3 124.2(3) . . ?
O4 C14 C13 115.3(3) . . ?
O3 C14 C13 120.6(3) . . ?
C14 C13 C7 123.1(3) . . ?
C14 C13 H13A 106.5 . . ?
C7 C13 H13A 106.5 . . ?
C14 C13 H13B 106.5 . . ?
C7 C13 H13B 106.5 . . ?
H13A C13 H13B 106.5 . . ?
N1 C40 C41 122.2(3) . . ?
N1 C40 H40 118.9 . . ?
C41 C40 H40 118.9 . . ?
C40 C41 C37 120.1(3) . . ?
C40 C41 H41 119.9 . . ?
C37 C41 H41 119.9 . . ?
C41 C37 C38 117.2(3) . . ?
C41 C37 C36 121.9(3) . . ?
C38 C37 C36 120.8(4) . . ?
C39 C38 C37 119.4(4) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
N1 C39 C38 122.9(3) . . ?
N1 C39 H39 118.6 . . ?
C38 C39 H39 118.6 . . ?
C9 C3 C8 109.3(3) . . ?
C9 C3 C4 107.9(3) . . ?
C8 C3 C4 108.9(3) . . ?
C9 C3 C2 111.5(3) . . ?
C8 C3 C2 111.7(3) . . ?
C4 C3 C2 107.5(3) . . ?
C5 C4 C3 110.3(3) . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 C4 109.6(3) . . ?
C6 C5 C12 109.5(3) . . ?
C4 C5 C12 109.3(3) . . ?
C6 C5 H5 109.5 . . ?
C4 C5 H5 109.5 . . ?
C12 C5 H5 109.5 . . ?
C10 C12 C5 108.9(3) . . ?
C10 C12 H12A 109.9 . . ?
C5 C12 H12A 109.9 . . ?
C10 C12 H12B 109.9 . . ?
C5 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C11 C10 C9 108.8(3) . . ?
C11 C10 C12 109.5(3) . . ?
C9 C10 C12 109.8(3) . . ?
C11 C10 H10 109.6 . . ?
C9 C10 H10 109.6 . . ?
C12 C10 H10 109.6 . . ?
C10 C9 C3 110.5(3) . . ?
C10 C9 H9A 109.6 . . ?
C3 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C3 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C8 C7 C11 108.4(3) . . ?
C8 C7 C13 113.6(3) . . ?
C11 C7 C13 106.3(3) . . ?
C8 C7 C6 108.7(3) . . ?
C11 C7 C6 107.6(3) . . ?
C13 C7 C6 112.1(3) . . ?
C10 C11 C7 111.3(3) . . ?
C10 C11 H11A 109.4 . . ?
C7 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C7 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C7 C8 C3 111.2(3) . . ?
C7 C8 H8A 109.4 . . ?
C3 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C3 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C5 C6 C7 111.0(3) . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C22 C17 C23 109.5(3) . . ?
C22 C17 C18 107.9(3) . . ?
C23 C17 C18 108.3(3) . . ?
C22 C17 C16 111.6(3) . . ?
C23 C17 C16 110.7(3) . . ?
C18 C17 C16 108.7(3) . . ?
C19 C18 C17 110.8(3) . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C24 109.3(3) . . ?
C20 C19 C18 108.9(3) . . ?
C24 C19 C18 109.6(3) . . ?
C20 C19 H19 109.7 . . ?
C24 C19 H19 109.7 . . ?
C18 C19 H19 109.7 . . ?
C19 C20 C21 109.3(3) . . ?
C19 C20 H20A 109.8 . . ?
C21 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
C21 C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
C25 C21 C20 109.5(3) . . ?
C25 C21 C22 108.8(3) . . ?
C20 C21 C22 110.0(3) . . ?
C25 C21 H21 109.5 . . ?
C20 C21 H21 109.5 . . ?
C22 C21 H21 109.5 . . ?
C21 C25 C26 111.3(3) . . ?
C21 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
C21 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C24 109.5(3) . . ?
C25 C26 C27 107.9(3) . . ?
C24 C26 C27 111.6(3) . . ?
C25 C26 C23 107.9(3) . . ?
C24 C26 C23 108.4(3) . . ?
C27 C26 C23 111.5(3) . . ?
C17 C23 C26 111.2(3) . . ?
C17 C23 H23A 109.4 . . ?
C26 C23 H23A 109.4 . . ?
C17 C23 H23B 109.4 . . ?
C26 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C26 C24 C19 110.0(3) . . ?
C26 C24 H24A 109.7 . . ?
C19 C24 H24A 109.7 . . ?
C26 C24 H24B 109.7 . . ?
C19 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C17 C22 C21 110.0(3) . . ?
C17 C22 H22A 109.7 . . ?
C21 C22 H22A 109.7 . . ?
C17 C22 H22B 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
N2 C33 C32 123.4(3) . . ?
N2 C33 H33 118.3 . . ?
C32 C33 H33 118.3 . . ?
C33 C32 C31 119.0(3) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C32 C31 C30 117.8(3) . . ?
C32 C31 C34 120.8(3) . . ?
C30 C31 C34 121.3(3) . . ?
C29 C30 C31 119.7(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
N2 C29 C30 122.4(3) . . ?
N2 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
C31 C34 C35 110.0(3) . . ?
C31 C34 H34A 109.7 . . ?
C35 C34 H34A 109.7 . . ?
C31 C34 H34B 109.7 . . ?
C35 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C36 C35 C34 114.4(3) . . ?
C36 C35 H35A 108.7 . . ?
C34 C35 H35A 108.7 . . ?
C36 C35 H35B 108.7 . . ?
C34 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C37 C36 C35 115.3(3) . . ?
C37 C36 H36A 108.5 . . ?
C35 C36 H36A 108.5 . . ?
C37 C36 H36B 108.5 . . ?
C35 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
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 2.036(2) 2_665 ?
Zn1 O4 2.038(2) 2_776 ?
Zn1 O5 2.045(2) . ?
Zn1 N1 2.113(3) 1_544 ?
Zn1 O1 2.256(2) . ?
Zn1 O6 2.343(3) . ?
Zn2 O8 1.926(2) 2_665 ?
Zn2 O3 1.947(2) 2_776 ?
Zn2 O1 1.978(2) . ?
Zn2 N2 2.014(3) . ?
N1 C39 1.333(4) . ?
N1 C40 1.339(4) . ?
N1 Zn1 2.113(3) 1_566 ?
N2 C33 1.335(4) . ?
N2 C29 1.349(4) . ?
O1 C1 1.318(4) . ?
O2 C1 1.226(4) . ?
O5 C15 1.266(4) . ?
O6 C15 1.255(4) . ?
O8 C28 1.270(4) . ?
O8 Zn2 1.926(2) 2_665 ?
O7 C28 1.258(4) . ?
O7 Zn1 2.036(2) 2_665 ?
O3 C14 1.270(4) . ?
O3 Zn2 1.947(2) 2_776 ?
O4 C14 1.250(4) . ?
O4 Zn1 2.038(2) 2_776 ?
C1 C2 1.507(5) . ?
C2 C3 1.547(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C15 C16 1.510(5) . ?
C16 C17 1.543(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C28 C27 1.508(5) . ?
C27 C26 1.539(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C14 C13 1.513(5) . ?
C13 C7 1.536(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C40 C41 1.379(5) . ?
C40 H40 0.9500 . ?
C41 C37 1.380(5) . ?
C41 H41 0.9500 . ?
C37 C38 1.386(5) . ?
C37 C36 1.510(5) . ?
C38 C39 1.381(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C3 C9 1.530(5) . ?
C3 C8 1.535(5) . ?
C3 C4 1.543(5) . ?
C4 C5 1.530(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.525(5) . ?
C5 C12 1.531(5) . ?
C5 H5 1.0000 . ?
C12 C10 1.530(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C10 C11 1.527(5) . ?
C10 C9 1.528(4) . ?
C10 H10 1.0000 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C7 C8 1.532(4) . ?
C7 C11 1.534(5) . ?
C7 C6 1.539(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C17 C22 1.528(5) . ?
C17 C23 1.536(5) . ?
C17 C18 1.539(5) . ?
C18 C19 1.538(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.529(5) . ?
C19 C24 1.536(5) . ?
C19 H19 1.0000 . ?
C20 C21 1.533(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C25 1.518(5) . ?
C21 C22 1.537(5) . ?
C21 H21 1.0000 . ?
C25 C26 1.523(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C24 1.535(4) . ?
C26 C23 1.540(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C33 C32 1.378(5) . ?
C33 H33 0.9500 . ?
C32 C31 1.386(5) . ?
C32 H32 0.9500 . ?
C31 C30 1.388(5) . ?
C31 C34 1.507(5) . ?
C30 C29 1.375(5) . ?
C30 H30 0.9500 . ?
C29 H29 0.9500 . ?
C34 C35 1.543(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.514(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
