#------------------------------------------------------------------------------
#$Date: 2019-11-23 03:33:57 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232013 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/68/4346847.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_4346847
loop_
_publ_author_name
'Thevenon, Arnaud'
'Garden, Jennifer A.'
'White, Andrew J. P.'
'Williams, Charlotte K.'
_publ_section_title
;
 Dinuclear Zinc Salen Catalysts for the Ring Opening Copolymerization of
 Epoxides and Carbon Dioxide or Anhydrides.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11906
_journal_page_last               11915
_journal_paper_doi               10.1021/acs.inorgchem.5b02233
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C42 H56 N4 O8 Zn2, 2(C H4 O)'
_chemical_formula_sum            'C44 H64 N4 O10 Zn2'
_chemical_formula_weight         939.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL
_cell_angle_alpha                95.168(3)
_cell_angle_beta                 100.165(3)
_cell_angle_gamma                111.371(3)
_cell_formula_units_Z            2
_cell_length_a                   11.3488(4)
_cell_length_b                   14.2169(5)
_cell_length_c                   15.4784(4)
_cell_measurement_reflns_used    5225
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.0500
_cell_measurement_theta_min      2.8070
_cell_volume                     2256.43(14)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 16.0382
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.804
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.804
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13208
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.162
_diffrn_reflns_theta_min         2.508
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       blocks
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         8892
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0519P)²+0.3923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1053
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7124
_reflns_number_total             8892
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b02233_si_002.cif
_cod_data_source_block           (L2b)2Zn2-MeOH
_cod_original_cell_volume        2256.46(13)
_cod_database_code               4346847
_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.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1A Zn 0.58419(3) 0.50270(2) 0.92770(2) 0.01892(9) Uani 1 1 d . .
O1A O 0.65302(17) 0.63333(15) 0.88852(12) 0.0278(4) Uani 1 1 d . .
C2A C 0.7723(3) 0.6847(2) 0.87718(16) 0.0234(6) Uani 1 1 d . .
C3A C 0.7930(3) 0.7730(2) 0.83608(17) 0.0273(6) Uani 1 1 d . .
C4A C 0.9142(3) 0.8316(2) 0.82317(18) 0.0328(7) Uani 1 1 d . .
H4AA H 0.9258 0.8899 0.7950 0.039 Uiso 1 1 calc R U
C5A C 1.0179(3) 0.8047(2) 0.85152(18) 0.0336(7) Uani 1 1 d . .
H5AA H 1.1013 0.8448 0.8430 0.040 Uiso 1 1 calc R U
C6A C 1.0012(3) 0.7200(2) 0.89207(17) 0.0274(6) Uani 1 1 d . .
H6AA H 1.0735 0.7024 0.9115 0.033 Uiso 1 1 calc R U
C7A C 0.8795(2) 0.6593(2) 0.90531(16) 0.0229(6) Uani 1 1 d . .
C8A C 0.8720(3) 0.5742(2) 0.95810(17) 0.0256(6) Uani 1 1 d . .
H8AA H 0.9514 0.5599 0.9598 0.031 Uiso 1 1 calc R U
H8AB H 0.8720 0.5984 1.0201 0.031 Uiso 1 1 calc R U
N9A N 0.7576(2) 0.47715(17) 0.92395(14) 0.0217(5) Uani 1 1 d D .
H9A H 0.765(3) 0.4304(14) 0.9576(15) 0.036(9) Uiso 1 1 d D .
C10A C 0.7492(3) 0.4321(2) 0.83244(17) 0.0270(6) Uani 1 1 d . .
H10A H 0.8371 0.4396 0.8257 0.032 Uiso 1 1 calc R U
H10B H 0.7173 0.4704 0.7902 0.032 Uiso 1 1 calc R U
C11A C 0.6588(3) 0.3186(2) 0.80865(18) 0.0299(6) Uani 1 1 d . .
C12A C 0.5327(3) 0.2952(2) 0.84182(18) 0.0277(6) Uani 1 1 d . .
H12A H 0.4684 0.2276 0.8094 0.033 Uiso 1 1 calc R U
H12B H 0.5511 0.2900 0.9058 0.033 Uiso 1 1 calc R U
N13A N 0.4741(2) 0.37231(17) 0.83051(14) 0.0223(5) Uani 1 1 d D .
H13A H 0.474(2) 0.3897(18) 0.7760(7) 0.015(7) Uiso 1 1 d D .
C14A C 0.3362(3) 0.3277(2) 0.83977(19) 0.0282(6) Uani 1 1 d . .
H14A H 0.2890 0.2630 0.7968 0.034 Uiso 1 1 calc R U
H14B H 0.3352 0.3110 0.9004 0.034 Uiso 1 1 calc R U
C15A C 0.2663(2) 0.3980(2) 0.82398(17) 0.0242(6) Uani 1 1 d . .
C16A C 0.1529(3) 0.3673(2) 0.75788(19) 0.0342(7) Uani 1 1 d . .
H16A H 0.1233 0.3033 0.7196 0.041 Uiso 1 1 calc R U
C17A C 0.0828(3) 0.4286(3) 0.74714(19) 0.0355(7) Uani 1 1 d . .
H17A H 0.0055 0.4067 0.7019 0.043 Uiso 1 1 calc R U
C18A C 0.1255(3) 0.5222(2) 0.80249(17) 0.0299(7) Uani 1 1 d . .
H18A H 0.0767 0.5640 0.7960 0.036 Uiso 1 1 calc R U
C19A C 0.2391(3) 0.5544(2) 0.86712(17) 0.0248(6) Uani 1 1 d . .
C20A C 0.3108(2) 0.4925(2) 0.88026(15) 0.0193(5) Uani 1 1 d . .
O21A O 0.41685(16) 0.52203(14) 0.94644(10) 0.0197(4) Uani 1 1 d . .
O22A O 0.6838(2) 0.79402(17) 0.81316(14) 0.0407(6) Uani 1 1 d . .
C23A C 0.6993(4) 0.8845(3) 0.7763(3) 0.0573(11) Uani 1 1 d . .
H23A H 0.7652 0.9437 0.8182 0.086 Uiso 1 1 calc R U
H23B H 0.6165 0.8933 0.7652 0.086 Uiso 1 1 calc R U
H23C H 0.7268 0.8790 0.7202 0.086 Uiso 1 1 calc R U
C24A C 0.6276(3) 0.2885(3) 0.7073(2) 0.0447(8) Uani 1 1 d . .
H24A H 0.5752 0.3241 0.6797 0.067 Uiso 1 1 calc R U
H24B H 0.5790 0.2143 0.6906 0.067 Uiso 1 1 calc R U
H24C H 0.7087 0.3078 0.6865 0.067 Uiso 1 1 calc R U
C25A C 0.7271(3) 0.2535(3) 0.8519(2) 0.0404(8) Uani 1 1 d . .
H25A H 0.6676 0.1813 0.8383 0.061 Uiso 1 1 calc R U
H25B H 0.7528 0.2760 0.9166 0.061 Uiso 1 1 calc R U
H25C H 0.8044 0.2617 0.8285 0.061 Uiso 1 1 calc R U
O26A O 0.27766(18) 0.64677(15) 0.92448(12) 0.0279(4) Uani 1 1 d . .
C27A C 0.3867(3) 0.7275(2) 0.9062(2) 0.0450(8) Uani 1 1 d . .
H27A H 0.4593 0.7053 0.9082 0.067 Uiso 1 1 calc R U
H27B H 0.4130 0.7889 0.9510 0.067 Uiso 1 1 calc R U
H27C H 0.3619 0.7431 0.8470 0.067 Uiso 1 1 calc R U
Zn1B Zn 1.04555(3) 0.94866(2) 0.57947(2) 0.01924(9) Uani 1 1 d . .
O1B O 1.10605(18) 1.04567(15) 0.68849(11) 0.0282(4) Uani 1 1 d . .
C2B C 1.1815(3) 1.0402(2) 0.76185(17) 0.0246(6) Uani 1 1 d . .
C3B C 1.1617(3) 1.0723(2) 0.84544(18) 0.0273(6) Uani 1 1 d . .
C4B C 1.2399(3) 1.0706(2) 0.92433(18) 0.0351(7) Uani 1 1 d . .
H4BA H 1.2259 1.0934 0.9798 0.042 Uiso 1 1 calc R U
C5B C 1.3390(3) 1.0356(2) 0.92226(19) 0.0361(7) Uani 1 1 d . .
H5BA H 1.3918 1.0331 0.9762 0.043 Uiso 1 1 calc R U
C6B C 1.3602(3) 1.0046(2) 0.84158(19) 0.0329(7) Uani 1 1 d . .
H6BA H 1.4281 0.9809 0.8404 0.040 Uiso 1 1 calc R U
C7B C 1.2835(2) 1.0075(2) 0.76144(17) 0.0243(6) Uani 1 1 d . .
C8B C 1.3151(3) 0.9810(2) 0.67427(17) 0.0269(6) Uani 1 1 d . .
H8BA H 1.3436 1.0435 0.6470 0.032 Uiso 1 1 calc R U
H8BB H 1.3888 0.9589 0.6864 0.032 Uiso 1 1 calc R U
N9B N 1.2057(2) 0.89927(17) 0.60937(14) 0.0238(5) Uani 1 1 d D .
H9B H 1.233(2) 0.891(2) 0.5594(9) 0.034(8) Uiso 1 1 d D .
C10B C 1.1640(3) 0.8012(2) 0.64125(17) 0.0285(6) Uani 1 1 d . .
H10C H 1.1155 0.8050 0.6879 0.034 Uiso 1 1 calc R U
H10D H 1.2418 0.7893 0.6689 0.034 Uiso 1 1 calc R U
C11B C 1.0777(3) 0.7101(2) 0.56740(18) 0.0282(6) Uani 1 1 d . .
C12B C 0.9787(3) 0.7352(2) 0.50240(17) 0.0259(6) Uani 1 1 d . .
H12C H 1.0242 0.7755 0.4607 0.031 Uiso 1 1 calc R U
H12D H 0.9124 0.6701 0.4669 0.031 Uiso 1 1 calc R U
N13B N 0.9113(2) 0.79289(17) 0.54362(14) 0.0234(5) Uani 1 1 d D .
H13B H 0.881(2) 0.766(2) 0.5895(11) 0.034(8) Uiso 1 1 d D .
C14B C 0.7955(3) 0.7861(2) 0.47587(17) 0.0273(6) Uani 1 1 d . .
H14C H 0.7381 0.7131 0.4545 0.033 Uiso 1 1 calc R U
H14D H 0.8247 0.8159 0.4242 0.033 Uiso 1 1 calc R U
C15B C 0.7198(3) 0.8410(2) 0.51216(17) 0.0272(6) Uani 1 1 d . .
C16B C 0.5914(3) 0.7889(3) 0.5180(2) 0.0373(8) Uani 1 1 d . .
H16B H 0.5523 0.7163 0.5021 0.045 Uiso 1 1 calc R U
C17B C 0.5207(3) 0.8419(3) 0.5466(2) 0.0449(9) Uani 1 1 d . .
H17B H 0.4328 0.8061 0.5492 0.054 Uiso 1 1 calc R U
C18B C 0.5778(3) 0.9466(3) 0.57131(19) 0.0367(8) Uani 1 1 d . .
H18B H 0.5292 0.9829 0.5910 0.044 Uiso 1 1 calc R U
C19B C 0.7055(3) 0.9995(2) 0.56767(17) 0.0273(6) Uani 1 1 d . .
C20B C 0.7778(2) 0.9473(2) 0.53677(16) 0.0226(6) Uani 1 1 d . .
O21B O 0.90036(16) 0.99869(14) 0.53065(11) 0.0206(4) Uani 1 1 d . .
O22B O 1.0610(2) 1.10468(16) 0.83998(12) 0.0354(5) Uani 1 1 d . .
C23B C 1.0360(4) 1.1397(3) 0.9210(2) 0.0619(11) Uani 1 1 d . .
H23D H 1.0145 1.0841 0.9560 0.093 Uiso 1 1 calc R U
H23E H 0.9629 1.1612 0.9080 0.093 Uiso 1 1 calc R U
H23F H 1.1133 1.1978 0.9551 0.093 Uiso 1 1 calc R U
C24B C 1.0093(3) 0.6211(3) 0.6127(2) 0.0446(8) Uani 1 1 d . .
H24D H 1.0742 0.6052 0.6525 0.067 Uiso 1 1 calc R U
H24E H 0.9551 0.5608 0.5674 0.067 Uiso 1 1 calc R U
H24F H 0.9545 0.6402 0.6472 0.067 Uiso 1 1 calc R U
C25B C 1.1589(3) 0.6779(2) 0.5107(2) 0.0367(7) Uani 1 1 d . .
H25D H 1.2081 0.7363 0.4849 0.055 Uiso 1 1 calc R U
H25E H 1.1013 0.6215 0.4628 0.055 Uiso 1 1 calc R U
H25F H 1.2192 0.6554 0.5481 0.055 Uiso 1 1 calc R U
O26B O 0.75979(19) 1.10454(16) 0.59186(13) 0.0322(5) Uani 1 1 d . .
C27B C 0.8529(3) 1.1364(3) 0.67586(19) 0.0390(8) Uani 1 1 d . .
H27D H 0.8097 1.1078 0.7225 0.059 Uiso 1 1 calc R U
H27E H 0.8903 1.2114 0.6904 0.059 Uiso 1 1 calc R U
H27F H 0.9222 1.1116 0.6718 0.059 Uiso 1 1 calc R U
O30 O 0.5203(2) 0.56131(19) 0.71855(15) 0.0469(6) Uani 1 1 d D .
H30 H 0.547(3) 0.596(2) 0.7747(8) 0.060(12) Uiso 1 1 d D .
C30 C 0.4225(3) 0.5959(3) 0.6824(2) 0.0543(10) Uani 1 1 d . .
H30A H 0.3427 0.5593 0.7017 0.081 Uiso 1 1 calc R U
H30B H 0.4055 0.5828 0.6172 0.081 Uiso 1 1 calc R U
H30C H 0.4519 0.6697 0.7033 0.081 Uiso 1 1 calc R U
O40 O 0.7071(3) 0.6190(2) 0.6138(2) 0.0672(8) Uani 1 1 d D .
H40 H 0.675(3) 0.610(4) 0.6629(14) 0.13(2) Uiso 1 1 d D .
C40 C 0.6712(5) 0.5194(4) 0.5715(3) 0.0925(17) Uani 1 1 d . .
H40A H 0.6890 0.5202 0.5118 0.139 Uiso 1 1 calc R U
H40B H 0.5783 0.4813 0.5666 0.139 Uiso 1 1 calc R U
H40C H 0.7210 0.4862 0.6060 0.139 Uiso 1 1 calc R U
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
O1A Zn1A O21A 127.16(8) . 2_667
O1A Zn1A O21A 93.12(7) . .
O21A Zn1A O21A 78.09(7) 2_667 .
O1A Zn1A N13A 118.05(8) . .
O21A Zn1A N13A 114.15(8) 2_667 .
O21A Zn1A N13A 91.12(8) . .
O1A Zn1A N9A 91.69(8) . .
O21A Zn1A N9A 94.98(7) 2_667 .
O21A Zn1A N9A 173.03(7) . .
N13A Zn1A N9A 91.06(9) . .
C2A O1A Zn1A 129.30(17) . .
O1A C2A C7A 124.5(2) . .
O1A C2A C3A 117.9(2) . .
C7A C2A C3A 117.6(2) . .
O22A C3A C4A 124.7(3) . .
O22A C3A C2A 113.7(2) . .
C4A C3A C2A 121.6(3) . .
C5A C4A C3A 119.6(3) . .
C6A C5A C4A 120.3(3) . .
C5A C6A C7A 121.2(3) . .
C6A C7A C2A 119.8(3) . .
C6A C7A C8A 117.8(2) . .
C2A C7A C8A 122.1(2) . .
N9A C8A C7A 115.4(2) . .
C10A N9A C8A 113.4(2) . .
C10A N9A Zn1A 108.82(16) . .
C8A N9A Zn1A 109.62(17) . .
N9A C10A C11A 112.6(2) . .
C24A C11A C10A 107.7(2) . .
C24A C11A C25A 109.3(3) . .
C10A C11A C25A 109.9(2) . .
C24A C11A C12A 110.2(2) . .
C10A C11A C12A 112.8(2) . .
C25A C11A C12A 106.8(2) . .
N13A C12A C11A 114.6(2) . .
C12A N13A C14A 109.4(2) . .
C12A N13A Zn1A 108.43(16) . .
C14A N13A Zn1A 110.93(17) . .
C15A C14A N13A 113.2(2) . .
C16A C15A C20A 119.8(3) . .
C16A C15A C14A 120.6(3) . .
C20A C15A C14A 119.4(2) . .
C17A C16A C15A 120.9(3) . .
C16A C17A C18A 119.8(3) . .
C19A C18A C17A 119.8(3) . .
C18A C19A O26A 118.9(3) . .
C18A C19A C20A 121.3(3) . .
O26A C19A C20A 119.6(2) . .
O21A C20A C15A 120.9(2) . .
O21A C20A C19A 120.8(2) . .
C15A C20A C19A 118.2(2) . .
C20A O21A Zn1A 124.78(14) . 2_667
C20A O21A Zn1A 121.58(15) . .
Zn1A O21A Zn1A 101.90(7) 2_667 .
C3A O22A C23A 116.6(2) . .
C19A O26A C27A 113.2(2) . .
O1B Zn1B O21B 117.43(8) . 2_776
O1B Zn1B O21B 92.98(7) . .
O21B Zn1B O21B 78.40(7) 2_776 .
O1B Zn1B N13B 132.81(8) . .
O21B Zn1B N13B 109.40(8) 2_776 .
O21B Zn1B N13B 90.78(8) . .
O1B Zn1B N9B 93.10(8) . .
O21B Zn1B N9B 92.35(8) 2_776 .
O21B Zn1B N9B 170.53(7) . .
N13B Zn1B N9B 90.42(9) . .
C2B O1B Zn1B 125.14(17) . .
O1B C2B C7B 123.3(2) . .
O1B C2B C3B 118.9(3) . .
C7B C2B C3B 117.7(2) . .
O22B C3B C4B 124.6(3) . .
O22B C3B C2B 114.1(2) . .
C4B C3B C2B 121.3(3) . .
C3B C4B C5B 119.9(3) . .
C6B C5B C4B 119.6(3) . .
C5B C6B C7B 121.1(3) . .
C6B C7B C2B 120.2(3) . .
C6B C7B C8B 120.1(3) . .
C2B C7B C8B 119.6(2) . .
N9B C8B C7B 114.4(2) . .
C10B N9B C8B 112.5(2) . .
C10B N9B Zn1B 110.65(17) . .
C8B N9B Zn1B 108.97(17) . .
N9B C10B C11B 113.3(2) . .
C24B C11B C25B 109.0(3) . .
C24B C11B C10B 107.3(2) . .
C25B C11B C10B 111.2(2) . .
C24B C11B C12B 110.9(2) . .
C25B C11B C12B 105.9(2) . .
C10B C11B C12B 112.5(2) . .
N13B C12B C11B 115.8(2) . .
C12B N13B C14B 108.7(2) . .
C12B N13B Zn1B 106.55(16) . .
C14B N13B Zn1B 109.35(16) . .
N13B C14B C15B 112.5(2) . .
C20B C15B C16B 119.6(3) . .
C20B C15B C14B 118.7(2) . .
C16B C15B C14B 121.6(3) . .
C17B C16B C15B 120.6(3) . .
C18B C17B C16B 119.9(3) . .
C17B C18B C19B 120.5(3) . .
O26B C19B C18B 119.2(3) . .
O26B C19B C20B 120.3(2) . .
C18B C19B C20B 120.5(3) . .
O21B C20B C15B 120.5(2) . .
O21B C20B C19B 120.6(3) . .
C15B C20B C19B 118.9(3) . .
C20B O21B Zn1B 125.23(14) . 2_776
C20B O21B Zn1B 120.44(15) . .
Zn1B O21B Zn1B 101.61(7) 2_776 .
C3B O22B C23B 117.6(2) . .
C19B O26B C27B 111.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1A O1A 1.9338(18) .
Zn1A O21A 2.0119(16) 2_667
Zn1A O21A 2.0801(17) .
Zn1A N13A 2.099(2) .
Zn1A N9A 2.136(2) .
O1A C2A 1.335(3) .
C2A C7A 1.402(4) .
C2A C3A 1.420(4) .
C3A O22A 1.374(3) .
C3A C4A 1.384(4) .
C4A C5A 1.379(4) .
C5A C6A 1.375(4) .
C6A C7A 1.399(4) .
C7A C8A 1.505(4) .
C8A N9A 1.480(3) .
N9A C10A 1.473(3) .
C10A C11A 1.532(4) .
C11A C24A 1.531(4) .
C11A C25A 1.535(4) .
C11A C12A 1.538(4) .
C12A N13A 1.484(3) .
N13A C14A 1.498(3) .
C14A C15A 1.497(4) .
C15A C16A 1.393(4) .
C15A C20A 1.400(4) .
C16A C17A 1.379(4) .
C17A C18A 1.384(4) .
C18A C19A 1.380(4) .
C19A O26A 1.392(3) .
C19A C20A 1.404(4) .
C20A O21A 1.339(3) .
O21A Zn1A 2.0118(16) 2_667
O22A C23A 1.419(3) .
O26A C27A 1.440(4) .
Zn1B O1B 1.9242(18) .
Zn1B O21B 2.0266(16) 2_776
Zn1B O21B 2.0744(17) .
Zn1B N13B 2.134(2) .
Zn1B N9B 2.169(2) .
O1B C2B 1.322(3) .
C2B C7B 1.397(4) .
C2B C3B 1.415(4) .
C3B O22B 1.371(3) .
C3B C4B 1.385(4) .
C4B C5B 1.389(4) .
C5B C6B 1.377(4) .
C6B C7B 1.397(4) .
C7B C8B 1.506(4) .
C8B N9B 1.482(3) .
N9B C10B 1.461(3) .
C10B C11B 1.536(4) .
C11B C24B 1.526(4) .
C11B C25B 1.533(4) .
C11B C12B 1.537(4) .
C12B N13B 1.483(3) .
N13B C14B 1.497(3) .
C14B C15B 1.497(4) .
C15B C20B 1.394(4) .
C15B C16B 1.397(4) .
C16B C17B 1.385(5) .
C17B C18B 1.374(5) .
C18B C19B 1.382(4) .
C19B O26B 1.378(3) .
C19B C20B 1.404(4) .
C20B O21B 1.341(3) .
O21B Zn1B 2.0266(16) 2_776
O22B C23B 1.421(4) .
O26B C27B 1.440(4) .
O30 C30 1.420(4) .
O40 C40 1.385(5) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O30 H30 O1A 0.8999(11) 1.857(17) 2.689(3) 153(3)
O40 H40 O30 0.9000(10) 2.01(2) 2.825(3) 149(3)
