#------------------------------------------------------------------------------
#$Date: 2018-05-17 15:12:24 +0300 (Thu, 17 May 2018) $
#$Revision: 207823 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/06/7230657.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_7230657
loop_
_publ_author_name
'Huang, Ning-Yu'
'Mo, Zong-Wen'
'Li, Lu-Jian'
'Xu, Wei-Jian'
'Zhou, Hao-Long'
'Zhou, Dong-Dong'
'Liao, Pei-Qin'
'Zhang, Jie-Peng'
'Chen, Xiao-Ming'
_publ_section_title
;
 Direct synthesis of an aliphatic amine functionalized metal-organic
 framework for efficient CO2 removal and CH4 purification
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C8CE00574E
_journal_year                    2018
_chemical_formula_moiety         '0.11(C432 H351 N27 O108 Zn27)'
_chemical_formula_sum            'C48 H39 N3 O12 Zn3'
_chemical_formula_weight         1045.93
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-12-02
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2017-12-28 deposited with the CCDC.
2018-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   42.4897(8)
_cell_length_b                   42.4897(8)
_cell_length_c                   10.4000(4)
_cell_measurement_reflns_used    1786
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      40.4
_cell_measurement_theta_min      6.7
_cell_volume                     16260.4(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      203
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            29635
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.482
_diffrn_reflns_theta_max         67.482
_diffrn_reflns_theta_min         2.079
_exptl_absorpt_coefficient_mu    1.515
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.961
_exptl_crystal_description       block
_exptl_crystal_F_000             4806
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         6487
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1567P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2030
_refine_ls_wR_factor_ref         0.2140
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5024
_reflns_number_total             6487
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00574e2.cif
_cod_data_source_block           beta_Zn
_cod_original_cell_volume        16260.4(9)
_cod_database_code               7230657
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 C24B-N2
 1.48 with sigma of 0.02
 C21B-C24B
 1.48 with sigma of 0.02
 C24A-C21A
 1.48 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C19A) = Uanis(C18A) = Uanis(C23A) = Uanis(C22A) = Uanis(C21A) =
Uanis(C20A) = Uanis(C24A) = Uanis(C19B) = Uanis(C18B) = Uanis(C23B) =
Uanis(C20B) = Uanis(C21B) = Uanis(C22B) = Uanis(C24B)
4. Others
 Fixed Sof: C17B(0.5) C19B(0.5) H19B(0.5) C18B(0.5) C23B(0.5) H23B(0.5)
 C22B(0.5) H22B(0.5) C21B(0.5) C20B(0.5) H20B(0.5) N2(0.5) H2(0.5) C19A(0.5)
 H19A(0.5) C18A(0.5) C23A(0.5) H23A(0.5) C22A(0.5) H22A(0.5) C21A(0.5)
 C20A(0.5) H20A(0.5) C24B(0.5) H24A(0.5) H24B(0.5) C24A(0.5) H24C(0.5)
 H24D(0.5) C17A(0.5)
5.a Ternary CH refined with riding coordinates:
 N1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C8(H8A,H8B), C24B(H24A,H24B), C24A(H24C,H24D)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C14(H14), C3(H3), C12(H12), C11(H11), C15(H15), C4(H4),
 C19B(H19B), C23B(H23B), C22B(H22B), C20B(H20B), N2(H2), C19A(H19A), C23A(H23A),
  C22A(H22A), C20A(H20A)
5.d Fitted hexagon refined as free rotating group:
 C19B(C18B,C23B,C22B,C21B,C20B), C19A(C18A,C23A,C22A,C21A,C20A)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.8333 0.6667 0.1667 0.0683(2) Uani 1 2 d S T P . .
Zn2 Zn 0.76210(2) 0.62789(2) -0.01921(4) 0.0728(2) Uani 1 1 d . . . . .
O2 O 0.65777(8) 0.84075(7) 0.0366(2) 0.0779(6) Uani 1 1 d . . . . .
O4 O 0.74197(7) 0.64744(8) 0.1059(2) 0.0867(8) Uani 1 1 d . . . . .
O3 O 0.79395(7) 0.67857(9) 0.2139(2) 0.0856(8) Uani 1 1 d . . . . .
O1 O 0.67886(9) 0.88863(8) 0.1622(3) 0.0925(8) Uani 1 1 d . . . . .
O6 O 0.76071(8) 0.58403(8) 0.0482(3) 0.0932(8) Uani 1 1 d . . . . .
O5 O 0.80067(8) 0.61245(9) 0.2082(3) 0.0898(8) Uani 1 1 d . . . . .
N1 N 0.73079(9) 0.78071(8) 0.5330(3) 0.0699(7) Uani 1 1 d . . . . .
H1 H 0.7462 0.7761 0.5910 0.084 Uiso 1 1 calc R . . . .
C13 C 0.74529(10) 0.68686(10) 0.2722(3) 0.0692(8) Uani 1 1 d . . . . .
C2 C 0.70053(10) 0.84777(9) 0.2013(3) 0.0703(8) Uani 1 1 d . . . . .
C1 C 0.67905(11) 0.86075(10) 0.1297(3) 0.0739(9) Uani 1 1 d . . . . .
C16 C 0.76180(10) 0.66956(11) 0.1914(3) 0.0723(9) Uani 1 1 d . . . . .
C10 C 0.71793(10) 0.72377(10) 0.4126(3) 0.0700(8) Uani 1 1 d . . . . .
C5 C 0.73703(11) 0.82131(10) 0.3497(3) 0.0727(9) Uani 1 1 d . . . . .
C6 C 0.71823(13) 0.80314(11) 0.2391(3) 0.0833(11) Uani 1 1 d . . . . .
H6 H 0.7178 0.7819 0.2143 0.100 Uiso 1 1 calc R . . . .
C7 C 0.70044(12) 0.81617(10) 0.1667(3) 0.0806(10) Uani 1 1 d . . . . .
H7 H 0.6881 0.8037 0.0930 0.097 Uiso 1 1 calc R . . . .
C14 C 0.71242(11) 0.68410(12) 0.2391(4) 0.0809(10) Uani 1 1 d . . . . .
H14 H 0.6992 0.6695 0.1702 0.097 Uiso 1 1 calc R . . . .
C3 C 0.71963(11) 0.86640(10) 0.3102(3) 0.0757(9) Uani 1 1 d . . . . .
H3 H 0.7204 0.8878 0.3343 0.091 Uiso 1 1 calc R . . . .
C12 C 0.76412(11) 0.70742(11) 0.3773(3) 0.0762(9) Uani 1 1 d . . . . .
H12 H 0.7863 0.7095 0.4001 0.091 Uiso 1 1 calc R . . . .
C11 C 0.74986(11) 0.72502(11) 0.4491(3) 0.0792(10) Uani 1 1 d . . . . .
H11 H 0.7620 0.7378 0.5226 0.095 Uiso 1 1 calc R . . . .
C15 C 0.69932(10) 0.70270(11) 0.3071(4) 0.0777(9) Uani 1 1 d . . . . .
H15 H 0.6776 0.7012 0.2821 0.093 Uiso 1 1 calc R . . . .
C4 C 0.73759(11) 0.85286(10) 0.3828(4) 0.0768(9) Uani 1 1 d . . . . .
H4 H 0.7503 0.8655 0.4558 0.092 Uiso 1 1 calc R . . . .
C9 C 0.70293(11) 0.74429(10) 0.4834(4) 0.0743(9) Uani 1 1 d . . . . .
H9A H 0.6867 0.7475 0.4263 0.089 Uiso 1 1 calc R . . . .
H9B H 0.6886 0.7296 0.5555 0.089 Uiso 1 1 calc R . . . .
C17B C 0.5310(3) 0.4442(5) 0.5098(16) 0.064(3) Uani 0.5 1 d . . . A -1
C8 C 0.75566(11) 0.80618(11) 0.4339(4) 0.0780(9) Uani 1 1 d . . . . .
H8A H 0.7645 0.7936 0.3803 0.094 Uiso 1 1 calc R . . . .
H8B H 0.7764 0.8261 0.4761 0.094 Uiso 1 1 calc R . . . .
C19B C 0.7425(4) 0.5169(4) 0.1437(10) 0.179(2) Uani 0.5 1 d . . . A -1
H19B H 0.7402 0.5184 0.0553 0.215 Uiso 0.5 1 calc R . . A -1
C18B C 0.7626(3) 0.5484(3) 0.2155(13) 0.179(2) Uani 0.5 1 d G . . A -1
C23B C 0.7660(3) 0.5461(3) 0.3476(13) 0.179(2) Uani 0.5 1 d G . . A -1
H23B H 0.7794 0.5671 0.3957 0.215 Uiso 0.5 1 calc R . . A -1
C22B C 0.7493(4) 0.5124(3) 0.4079(10) 0.179(2) Uani 0.5 1 d G . . A -1
H22B H 0.7515 0.5109 0.4963 0.215 Uiso 0.5 1 calc R . . A -1
C21B C 0.7292(3) 0.4809(3) 0.3361(12) 0.179(2) Uani 0.5 1 d DG . . A -1
C20B C 0.7258(3) 0.4832(3) 0.2039(12) 0.179(2) Uani 0.5 1 d G . . A -1
H20B H 0.7123 0.4622 0.1559 0.215 Uiso 0.5 1 calc R . . A -1
N2 N 0.6775(4) 0.4428(6) 0.447(2) 0.264(12) Uani 0.5 1 d D . . A -1
H2 H 0.6740 0.4463 0.5260 0.317 Uiso 0.5 1 calc R . . A -1
C19A C 0.5664(4) 0.4157(4) 0.5275(12) 0.179(2) Uani 0.5 1 d . . . A -1
H19A H 0.5533 0.4019 0.5980 0.215 Uiso 0.5 1 calc R . . A -1
C18A C 0.5566(3) 0.4388(4) 0.4677(13) 0.179(2) Uani 0.5 1 d G . . A -1
C23A C 0.5763(3) 0.4594(3) 0.3624(12) 0.179(2) Uani 0.5 1 d G . . A -1
H23A H 0.5697 0.4749 0.3223 0.215 Uiso 0.5 1 calc R . . A -1
C22A C 0.6057(3) 0.4569(3) 0.3170(11) 0.179(2) Uani 0.5 1 d G . . A -1
H22A H 0.6189 0.4707 0.2466 0.215 Uiso 0.5 1 calc R . . A -1
C21A C 0.6155(3) 0.4338(4) 0.3769(13) 0.179(2) Uani 0.5 1 d DG . . A -1
C20A C 0.5959(4) 0.4132(3) 0.4821(13) 0.179(2) Uani 0.5 1 d G . . A -1
H20A H 0.6024 0.3978 0.5222 0.215 Uiso 0.5 1 calc R . . A -1
C24B C 0.7107(5) 0.4442(4) 0.3961(19) 0.179(2) Uani 0.5 1 d D . . A -1
H24A H 0.7049 0.4252 0.3331 0.215 Uiso 0.5 1 calc R . . A -1
H24B H 0.7252 0.4423 0.4642 0.215 Uiso 0.5 1 calc R . . A -1
C24A C 0.6527(4) 0.4348(5) 0.346(2) 0.179(2) Uani 0.5 1 d D . . A -1
H24C H 0.6467 0.4113 0.3113 0.215 Uiso 0.5 1 calc R . . A -1
H24D H 0.6649 0.4526 0.2788 0.215 Uiso 0.5 1 calc R . . A -1
C17A C 0.7777(6) 0.5898(4) 0.1442(19) 0.073(3) Uani 0.5 1 d . . . A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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
O2 Zn1 O2 180.0 12_655 6_565
O3 Zn1 O2 92.70(9) . 12_655
O3 Zn1 O2 87.30(9) . 6_565
O3 Zn1 O2 92.71(9) 13_665 6_565
O3 Zn1 O2 87.30(9) 13_665 12_655
O3 Zn1 O3 180.0 . 13_665
O3 Zn1 O5 92.84(13) . .
O3 Zn1 O5 92.83(13) 13_665 13_665
O3 Zn1 O5 87.17(13) 13_665 .
O3 Zn1 O5 87.16(13) . 13_665
O5 Zn1 O2 91.80(11) 13_665 6_565
O5 Zn1 O2 88.20(11) . 6_565
O5 Zn1 O2 88.20(11) 13_665 12_655
O5 Zn1 O2 91.80(11) . 12_655
O5 Zn1 O5 180.0(3) 13_665 .
O2 Zn2 O1 58.79(10) 12_655 12_655
O2 Zn2 N1 139.53(10) 12_655 6_564
O2 Zn2 C1 30.38(11) 12_655 12_655
O4 Zn2 O2 113.80(10) . 12_655
O4 Zn2 O1 98.94(13) . 12_655
O4 Zn2 O6 110.71(13) . .
O4 Zn2 N1 96.36(10) . 6_564
O4 Zn2 C1 111.00(12) . 12_655
O1 Zn2 C1 28.63(10) 12_655 12_655
O6 Zn2 O2 96.04(12) . 12_655
O6 Zn2 O1 147.55(12) . 12_655
O6 Zn2 N1 97.78(12) . 6_564
O6 Zn2 C1 122.59(13) . 12_655
N1 Zn2 O1 91.57(11) 6_564 12_655
N1 Zn2 C1 114.71(12) 6_564 12_655
Zn2 O2 Zn1 100.75(10) 11_565 8_654
C1 O2 Zn1 133.9(2) . 8_654
C1 O2 Zn2 97.8(2) . 11_565
C16 O4 Zn2 120.9(2) . .
C16 O3 Zn1 142.3(2) . .
C1 O1 Zn2 83.1(3) . 11_565
C17A O6 Zn2 112.1(6) . .
C17A O5 Zn1 128.0(7) . .
Zn2 N1 H1 105.6 8_655 .
C9 N1 Zn2 108.8(2) . 8_655
C9 N1 H1 105.6 . .
C8 N1 Zn2 115.3(2) . 8_655
C8 N1 H1 105.6 . .
C8 N1 C9 115.0(3) . .
C14 C13 C16 121.2(3) . .
C12 C13 C16 119.3(3) . .
C12 C13 C14 119.5(3) . .
C7 C2 C1 121.7(3) . .
C3 C2 C1 119.4(3) . .
C3 C2 C7 118.8(3) . .
O2 C1 Zn2 51.82(18) . 11_565
O2 C1 C2 119.0(3) . .
O1 C1 Zn2 68.3(2) . 11_565
O1 C1 O2 119.5(4) . .
O1 C1 C2 121.3(4) . .
C2 C1 Zn2 164.4(3) . 11_565
O4 C16 C13 117.2(3) . .
O3 C16 O4 125.7(3) . .
O3 C16 C13 117.0(3) . .
C11 C10 C15 118.2(3) . .
C11 C10 C9 122.3(3) . .
C15 C10 C9 119.4(3) . .
C6 C5 C8 121.1(3) . .
C4 C5 C6 118.3(3) . .
C4 C5 C8 120.6(4) . .
C5 C6 H6 119.6 . .
C7 C6 C5 120.7(3) . .
C7 C6 H6 119.6 . .
C2 C7 H7 119.5 . .
C6 C7 C2 121.0(4) . .
C6 C7 H7 119.5 . .
C13 C14 H14 119.8 . .
C15 C14 C13 120.4(3) . .
C15 C14 H14 119.8 . .
C2 C3 H3 120.2 . .
C4 C3 C2 119.6(3) . .
C4 C3 H3 120.2 . .
C13 C12 H12 120.2 . .
C13 C12 C11 119.7(3) . .
C11 C12 H12 120.2 . .
C10 C11 C12 120.9(3) . .
C10 C11 H11 119.5 . .
C12 C11 H11 119.5 . .
C10 C15 H15 119.5 . .
C14 C15 C10 121.1(3) . .
C14 C15 H15 119.5 . .
C5 C4 C3 121.6(4) . .
C5 C4 H4 119.2 . .
C3 C4 H4 119.2 . .
N1 C9 C10 115.0(3) . .
N1 C9 H9A 108.5 . .
N1 C9 H9B 108.5 . .
C10 C9 H9A 108.5 . .
C10 C9 H9B 108.5 . .
H9A C9 H9B 107.5 . .
N1 C8 C5 112.1(3) . .
N1 C8 H8A 109.2 . .
N1 C8 H8B 109.2 . .
C5 C8 H8A 109.2 . .
C5 C8 H8B 109.2 . .
H8A C8 H8B 107.9 . .
C18B C19B H19B 120.0 . .
C18B C19B C20B 120.0 . .
C20B C19B H19B 120.0 . .
C19B C18B C17A 119.3(11) . .
C23B C18B C19B 120.0 . .
C23B C18B C17A 120.1(11) . .
C18B C23B H23B 120.0 . .
C18B C23B C22B 120.0 . .
C22B C23B H23B 120.0 . .
C23B C22B H22B 120.0 . .
C21B C22B C23B 120.0 . .
C21B C22B H22B 120.0 . .
C22B C21B C20B 120.0 . .
C22B C21B C24B 122.1(12) . .
C20B C21B C24B 117.9(12) . .
C19B C20B H20B 120.0 . .
C21B C20B C19B 120.0 . .
C21B C20B H20B 120.0 . .
C24B N2 H2 125.4 . .
C24A N2 H2 125.4 . .
C24A N2 C24B 109(2) . .
C18A C19A H19A 120.0 . .
C18A C19A C20A 120.0 . .
C20A C19A H19A 120.0 . .
C17B C18A C19A 123.2(11) . .
C17B C18A C23A 116.6(11) . .
C19A C18A C23A 120.0 . .
C18A C23A H23A 120.0 . .
C18A C23A C22A 120.0 . .
C22A C23A H23A 120.0 . .
C23A C22A H22A 120.0 . .
C21A C22A C23A 120.0 . .
C21A C22A H22A 120.0 . .
C22A C21A C20A 120.0 . .
C22A C21A C24A 122.4(9) . .
C20A C21A C24A 116.8(10) . .
C19A C20A H20A 120.0 . .
C21A C20A C19A 120.0 . .
C21A C20A H20A 120.0 . .
C21B C24B H24A 111.6 . .
C21B C24B H24B 111.6 . .
N2 C24B C21B 100.7(11) . .
N2 C24B H24A 111.6 . .
N2 C24B H24B 111.6 . .
H24A C24B H24B 109.4 . .
N2 C24A C21A 118.2(17) . .
N2 C24A H24C 107.8 . .
N2 C24A H24D 107.8 . .
C21A C24A H24C 107.8 . .
C21A C24A H24D 107.8 . .
H24C C24A H24D 107.1 . .
O6 C17A C18B 106.0(14) . .
O5 C17A O6 145.1(12) . .
O5 C17A C18B 109.0(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.198(2) 6_565
Zn1 O2 2.198(2) 12_655
Zn1 O3 2.036(2) .
Zn1 O3 2.035(2) 13_665
Zn1 O5 2.055(3) .
Zn1 O5 2.055(3) 13_665
Zn2 O2 2.032(3) 12_655
Zn2 O4 1.956(2) .
Zn2 O1 2.396(3) 12_655
Zn2 O6 1.964(3) .
Zn2 N1 2.058(3) 6_564
Zn2 C1 2.561(4) 12_655
O2 Zn1 2.198(2) 8_654
O2 Zn2 2.032(3) 11_565
O2 C1 1.307(5) .
O4 C16 1.261(4) .
O3 C16 1.243(4) .
O1 Zn2 2.396(3) 11_565
O1 C1 1.235(4) .
O6 C17A 1.18(2) .
O5 C17A 1.18(2) .
N1 Zn2 2.058(3) 8_655
N1 H1 0.9800 .
N1 C9 1.493(5) .
N1 C8 1.485(4) .
C13 C16 1.501(4) .
C13 C14 1.385(5) .
C13 C12 1.378(5) .
C2 C1 1.482(5) .
C2 C7 1.388(5) .
C2 C3 1.388(5) .
C1 Zn2 2.561(4) 11_565
C10 C11 1.384(5) .
C10 C15 1.386(5) .
C10 C9 1.505(4) .
C5 C6 1.393(5) .
C5 C4 1.373(5) .
C5 C8 1.522(5) .
C6 H6 0.9300 .
C6 C7 1.365(6) .
C7 H7 0.9300 .
C14 H14 0.9300 .
C14 C15 1.369(5) .
C3 H3 0.9300 .
C3 C4 1.386(5) .
C12 H12 0.9300 .
C12 C11 1.392(5) .
C11 H11 0.9300 .
C15 H15 0.9300 .
C4 H4 0.9300 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C17B C18A 1.295(13) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C19B H19B 0.9300 .
C19B C18B 1.3900 .
C19B C20B 1.3900 .
C18B C23B 1.3900 .
C18B C17A 1.714(14) .
C23B H23B 0.9300 .
C23B C22B 1.3900 .
C22B H22B 0.9300 .
C22B C21B 1.3900 .
C21B C20B 1.3900 .
C21B C24B 1.489(13) .
C20B H20B 0.9300 .
N2 H2 0.8600 .
N2 C24B 1.478(15) .
N2 C24A 1.41(3) .
C19A H19A 0.9300 .
C19A C18A 1.3900 .
C19A C20A 1.3900 .
C18A C23A 1.3900 .
C23A H23A 0.9300 .
C23A C22A 1.3900 .
C22A H22A 0.9300 .
C22A C21A 1.3900 .
C21A C20A 1.3900 .
C21A C24A 1.590(14) .
C20A H20A 0.9300 .
C24B H24A 0.9700 .
C24B H24B 0.9700 .
C24A H24C 0.9700 .
C24A H24D 0.9700 .
