#------------------------------------------------------------------------------
#$Date: 2019-11-23 16:32:58 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234005 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/46/7124613.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_7124613
loop_
_publ_author_name
'Gautam, R.'
'Chang, T. M.'
'Astashkin, A. V.'
'Lincoln, K. M.'
'Tomat, E.'
_publ_section_title
;
 Propentdyopent: the scaffold of a heme metabolite as an electron
 reservoir in transition metal complexes.
;
_journal_issue                   39
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6585
_journal_page_last               6588
_journal_paper_doi               10.1039/c6cc01961g
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C34 H41 N4 O4 Zn, C3 H3'
_chemical_formula_sum            'C37 H44 N4 O4 Zn'
_chemical_formula_weight         674.13
_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   geom
_audit_creation_date             2015-10-15
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-10-15 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                92.050(5)
_cell_angle_beta                 105.445(5)
_cell_angle_gamma                110.322(6)
_cell_formula_units_Z            2
_cell_length_a                   11.175(3)
_cell_length_b                   11.683(3)
_cell_length_c                   14.705(3)
_cell_measurement_temperature    100
_cell_volume                     1717.8(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29344
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.878
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  .7452
_exptl_absorpt_correction_T_min  .6693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0620 before and 0.0515 after correction.
The Ratio of minimum to maximum transmission is 0.8981.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'metallic orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       needle
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         6063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0379
_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)+(0.0236P)²+1.6203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0808
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4596
_reflns_number_total             6063
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc01961g2.cif
_cod_data_source_block           zn_pdp
_cod_database_code               7124613
_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
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Others
 Fixed Sof: H16C(0.59) H16D(0.41) C17B(0.59) H17D(0.295) H17E(0.295)
 H17F(0.295) H17G(0.295) H17H(0.295) H17I(0.295) C17C(0.41) H17J(0.205)
 H17K(0.205) H17L(0.205) H17M(0.205) H17N(0.205) H17O(0.205)
3.a Secondary CH2 refined with riding coordinates:
 C10B(H10A,H10B), C12A(H12A,H12B), C14A(H14A,H14B), C16A(H16A,H16B), C14B(H14C,
 H14D), C10A(H10C,H10D), C12B(H12C,H12D)
3.b Aromatic/amide H refined with riding coordinates:
 C5B(H5B), C5A(H5A), C16B(H16C), C16B(H16D), C1(H1), C2(H2), C3(H3)
3.c Disordered Me refined with riding coordinates:
 C17B(H17D,H17E,H17F,H17G,H17H,H17I), C17C(H17J,H17K,H17L,H17M,H17N,H17O)
3.d Idealised Me refined as rotating group:
 C15B(H15A,H15B,H15C), C13A(H13A,H13B,H13C), C17A(H17A,H17B,H17C), C15A(H15D,
 H15E,H15F), C13B(H13D,H13E,H13F), C11B(H11A,H11B,H11C), C11A(H11D,H11E,H11F)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.08914(3) 0.57898(3) 0.76513(2) 0.01715(9) Uani 1 1 d . . . .
O1A O 0.18284(19) 0.86602(17) 0.71352(13) 0.0279(5) Uani 1 1 d . . . .
N2A N 0.0781(2) 0.41717(19) 0.70601(14) 0.0160(5) Uani 1 1 d . . . .
O2B O 0.38965(19) 0.59253(19) 0.89300(14) 0.0343(5) Uani 1 1 d . . . .
O2A O 0.03753(18) 0.29331(16) 0.82277(13) 0.0254(4) Uani 1 1 d . . . .
N2B N 0.1959(2) 0.61706(19) 0.90140(14) 0.0186(5) Uani 1 1 d . . . .
O1B O -0.20265(19) 0.59867(17) 0.64232(12) 0.0268(5) Uani 1 1 d . . . .
N1B N -0.0602(2) 0.61408(19) 0.79303(13) 0.0162(5) Uani 1 1 d . . . .
N1A N 0.1521(2) 0.66492(19) 0.66325(14) 0.0172(5) Uani 1 1 d . . . .
C3A C 0.2202(2) 0.7075(2) 0.52639(17) 0.0172(6) Uani 1 1 d . . . .
C6A C 0.1057(2) 0.3983(2) 0.62391(17) 0.0161(6) Uani 1 1 d . . . .
C2A C 0.2335(2) 0.8161(2) 0.56954(18) 0.0190(6) Uani 1 1 d . . . .
C7B C 0.2557(3) 0.6529(2) 1.06748(18) 0.0221(6) Uani 1 1 d . . . .
C10B C -0.3973(3) 0.6495(3) 0.7360(2) 0.0355(8) Uani 1 1 d . . . .
H10A H -0.4338 0.5998 0.6721 0.043 Uiso 1 1 calc R . . .
H10B H -0.4578 0.6108 0.7739 0.043 Uiso 1 1 calc R . . .
C1A C 0.1887(2) 0.7916(2) 0.65675(18) 0.0192(6) Uani 1 1 d . . . .
C5B C 0.0322(2) 0.6548(2) 0.96628(17) 0.0177(6) Uani 1 1 d . . . .
H5B H 0.0142 0.6723 1.0237 0.021 Uiso 1 1 calc R . . .
C5A C 0.1442(2) 0.4875(2) 0.56617(17) 0.0154(6) Uani 1 1 d . . . .
H5A H 0.1546 0.4611 0.5079 0.018 Uiso 1 1 calc R . . .
C4B C -0.0647(2) 0.6446(2) 0.88121(17) 0.0166(6) Uani 1 1 d . . . .
C12A C 0.2553(3) 0.6804(3) 0.43911(18) 0.0221(6) Uani 1 1 d . . . .
H12A H 0.2563 0.7477 0.3999 0.026 Uiso 1 1 calc R . . .
H12B H 0.1857 0.6031 0.4010 0.026 Uiso 1 1 calc R . . .
C2B C -0.2606(3) 0.6467(2) 0.78355(18) 0.0214(6) Uani 1 1 d . . . .
C8A C 0.0708(2) 0.2134(2) 0.68003(18) 0.0177(6) Uani 1 1 d . . . .
C14A C 0.1244(3) 0.2194(2) 0.52084(18) 0.0206(6) Uani 1 1 d . . . .
H14A H 0.0851 0.2513 0.4636 0.025 Uiso 1 1 calc R . . .
H14B H 0.0812 0.1284 0.5095 0.025 Uiso 1 1 calc R . . .
C7A C 0.0964(2) 0.2685(2) 0.60507(17) 0.0157(6) Uani 1 1 d . . . .
C8B C 0.3569(3) 0.6321(3) 1.04707(19) 0.0282(7) Uani 1 1 d . . . .
C4A C 0.1687(2) 0.6122(2) 0.58710(17) 0.0163(6) Uani 1 1 d . . . .
C16A C 0.0643(3) 0.0878(2) 0.7037(2) 0.0273(7) Uani 1 1 d . . . .
H16A H 0.1322 0.0977 0.7655 0.033 Uiso 1 1 calc R . . .
H16B H 0.0882 0.0475 0.6546 0.033 Uiso 1 1 calc R . . .
C9B C 0.3222(3) 0.6107(3) 0.94014(19) 0.0253(6) Uani 1 1 d . . . .
C14B C 0.2407(3) 0.6869(3) 1.16173(18) 0.0285(7) Uani 1 1 d . . . .
H14C H 0.3009 0.6621 1.2127 0.034 Uiso 1 1 calc R . . .
H14D H 0.1477 0.6414 1.1619 0.034 Uiso 1 1 calc R . . .
C15B C 0.2738(3) 0.8256(3) 1.1826(2) 0.0376(8) Uani 1 1 d . . . .
H15A H 0.3646 0.8710 1.1801 0.056 Uiso 1 1 calc GR . . .
H15B H 0.2678 0.8453 1.2462 0.056 Uiso 1 1 calc GR . . .
H15C H 0.2100 0.8493 1.1350 0.056 Uiso 1 1 calc GR . . .
C3B C -0.1909(3) 0.6658(2) 0.87595(18) 0.0194(6) Uani 1 1 d . . . .
C6B C 0.1538(3) 0.6414(2) 0.97432(17) 0.0183(6) Uani 1 1 d . . . .
C9A C 0.0586(2) 0.3068(2) 0.74632(18) 0.0186(6) Uani 1 1 d . . . .
C1B C -0.1767(3) 0.6174(2) 0.72885(18) 0.0195(6) Uani 1 1 d . . . .
C13A C 0.3912(3) 0.6674(3) 0.4624(2) 0.0275(7) Uani 1 1 d . . . .
H13A H 0.4601 0.7426 0.5022 0.041 Uiso 1 1 calc GR . . .
H13B H 0.4122 0.6547 0.4031 0.041 Uiso 1 1 calc GR . . .
H13C H 0.3885 0.5966 0.4967 0.041 Uiso 1 1 calc GR . . .
C10A C 0.2894(3) 0.9434(2) 0.5466(2) 0.0274(7) Uani 1 1 d . . . .
H10C H 0.2305 0.9881 0.5526 0.033 Uiso 1 1 calc R . . .
H10D H 0.2923 0.9393 0.4799 0.033 Uiso 1 1 calc R . . .
C17A C -0.0708(3) 0.0035(3) 0.7096(2) 0.0381(8) Uani 1 1 d . . . .
H17A H -0.0949 0.0416 0.7588 0.057 Uiso 1 1 calc GR . . .
H17B H -0.0663 -0.0758 0.7259 0.057 Uiso 1 1 calc GR . . .
H17C H -0.1383 -0.0098 0.6480 0.057 Uiso 1 1 calc GR . . .
C15A C 0.2741(3) 0.2561(3) 0.53553(19) 0.0260(7) Uani 1 1 d . . . .
H15D H 0.3168 0.3462 0.5444 0.039 Uiso 1 1 calc GR . . .
H15E H 0.2883 0.2211 0.4795 0.039 Uiso 1 1 calc GR . . .
H15F H 0.3134 0.2246 0.5921 0.039 Uiso 1 1 calc GR . . .
C12B C -0.2223(3) 0.7087(3) 0.96083(18) 0.0245(6) Uani 1 1 d . . . .
H12C H -0.2040 0.6591 1.0123 0.029 Uiso 1 1 calc R . . .
H12D H -0.3185 0.6956 0.9433 0.029 Uiso 1 1 calc R . . .
C13B C -0.1391(3) 0.8453(3) 0.9974(2) 0.0322(7) Uani 1 1 d . . . .
H13D H -0.0440 0.8578 1.0177 0.048 Uiso 1 1 calc GR . . .
H13E H -0.1639 0.8711 1.0516 0.048 Uiso 1 1 calc GR . . .
H13F H -0.1562 0.8944 0.9463 0.048 Uiso 1 1 calc GR . . .
C16B C 0.4839(3) 0.6267(4) 1.1085(2) 0.0563(11) Uani 1 1 d . . . .
H16C H 0.4917 0.5505 1.1230 0.068 Uiso 0.59 1 calc R P A 1
H16D H 0.5236 0.5790 1.0824 0.068 Uiso 0.41 1 calc R P B 2
C11B C -0.3954(3) 0.7775(3) 0.7256(2) 0.0468(9) Uani 1 1 d . . . .
H11A H -0.3614 0.8268 0.7888 0.070 Uiso 1 1 calc GR . . .
H11B H -0.4863 0.7734 0.6945 0.070 Uiso 1 1 calc GR . . .
H11C H -0.3373 0.8158 0.6868 0.070 Uiso 1 1 calc GR . . .
C11A C 0.4299(3) 1.0132(3) 0.6135(2) 0.0403(8) Uani 1 1 d . . . .
H11D H 0.4274 1.0155 0.6796 0.060 Uiso 1 1 calc GR . . .
H11E H 0.4632 1.0976 0.5988 0.060 Uiso 1 1 calc GR . . .
H11F H 0.4893 0.9714 0.6050 0.060 Uiso 1 1 calc GR . . .
C17B C 0.5894(6) 0.7372(6) 1.1432(5) 0.0507(16) Uani 0.59 1 d . P C 1
H17D H 0.6669 0.7221 1.1824 0.076 Uiso 0.295 1 calc R P C 1
H17E H 0.6121 0.7786 1.0899 0.076 Uiso 0.295 1 calc R P C 1
H17F H 0.5644 0.7897 1.1822 0.076 Uiso 0.295 1 calc R P C 1
H17G H 0.5620 0.8048 1.1206 0.076 Uiso 0.295 1 calc R P C 1
H17H H 0.6169 0.7483 1.2131 0.076 Uiso 0.295 1 calc R P C 1
H17I H 0.6645 0.7372 1.1208 0.076 Uiso 0.295 1 calc R P C 1
C17C C 0.5483(9) 0.6867(10) 1.2014(6) 0.058(3) Uani 0.41 1 d . P C 2
H17J H 0.6296 0.6693 1.2271 0.086 Uiso 0.205 1 calc R P C 2
H17K H 0.5720 0.7758 1.2017 0.086 Uiso 0.205 1 calc R P C 2
H17L H 0.4887 0.6573 1.2409 0.086 Uiso 0.205 1 calc R P C 2
H17M H 0.4973 0.7323 1.2194 0.086 Uiso 0.205 1 calc R P C 2
H17N H 0.5549 0.6258 1.2447 0.086 Uiso 0.205 1 calc R P C 2
H17O H 0.6382 0.7443 1.2056 0.086 Uiso 0.205 1 calc R P C 2
C1 C 0.5568(3) 1.0819(3) 1.0829(2) 0.0401(8) Uani 1 1 d . . . .
H1 H 0.5954 1.1387 1.1401 0.048 Uiso 1 1 calc R . . .
C2 C 0.6306(4) 1.0289(4) 1.0514(3) 0.0594(11) Uani 1 1 d . . . .
H2 H 0.7214 1.0479 1.0865 0.071 Uiso 1 1 calc R . . .
C3 C 0.5731(4) 0.9465(4) 0.9675(3) 0.0647(12) Uani 1 1 d . . . .
H3 H 0.6252 0.9094 0.9452 0.078 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
N2B Zn1 N2A 111.22(8) . .
N2B Zn1 N1B 92.53(8) . .
N1B Zn1 N2A 125.95(9) . .
N1A Zn1 N2A 91.94(8) . .
N1A Zn1 N2B 123.85(9) . .
N1A Zn1 N1B 114.47(8) . .
C6A N2A Zn1 125.30(16) . .
C6A N2A C9A 106.7(2) . .
C9A N2A Zn1 127.53(16) . .
C9B N2B Zn1 126.80(17) . .
C6B N2B Zn1 125.52(17) . .
C6B N2B C9B 107.4(2) . .
C4B N1B Zn1 124.81(16) . .
C4B N1B C1B 106.4(2) . .
C1B N1B Zn1 128.73(16) . .
C1A N1A Zn1 126.97(16) . .
C4A N1A Zn1 125.99(17) . .
C4A N1A C1A 107.0(2) . .
C2A C3A C12A 129.2(2) . .
C2A C3A C4A 106.5(2) . .
C12A C3A C4A 124.1(2) . .
N2A C6A C5A 125.6(2) . .
N2A C6A C7A 110.7(2) . .
C5A C6A C7A 123.6(2) . .
C3A C2A C1A 107.2(2) . .
C3A C2A C10A 130.7(2) . .
C10A C2A C1A 121.9(2) . .
C8B C7B C14B 130.0(2) . .
C8B C7B C6B 106.8(2) . .
C14B C7B C6B 123.2(2) . .
H10A C10B H10B 107.7 . .
C2B C10B H10A 108.9 . .
C2B C10B H10B 108.9 . .
C11B C10B H10A 108.9 . .
C11B C10B H10B 108.9 . .
C11B C10B C2B 113.2(3) . .
O1A C1A N1A 124.1(2) . .
O1A C1A C2A 127.3(2) . .
N1A C1A C2A 108.6(2) . .
C4B C5B H5B 117.3 . .
C4B C5B C6B 125.4(2) . .
C6B C5B H5B 117.3 . .
C6A C5A H5A 117.4 . .
C6A C5A C4A 125.2(2) . .
C4A C5A H5A 117.4 . .
N1B C4B C5B 125.9(2) . .
N1B C4B C3B 110.6(2) . .
C5B C4B C3B 123.5(2) . .
C3A C12A H12A 109.1 . .
C3A C12A H12B 109.1 . .
C3A C12A C13A 112.5(2) . .
H12A C12A H12B 107.8 . .
C13A C12A H12A 109.1 . .
C13A C12A H12B 109.1 . .
C3B C2B C10B 130.6(2) . .
C3B C2B C1B 106.4(2) . .
C1B C2B C10B 122.9(2) . .
C7A C8A C16A 130.1(2) . .
C7A C8A C9A 106.8(2) . .
C9A C8A C16A 122.9(2) . .
H14A C14A H14B 107.9 . .
C7A C14A H14A 109.2 . .
C7A C14A H14B 109.2 . .
C7A C14A C15A 111.9(2) . .
C15A C14A H14A 109.2 . .
C15A C14A H14B 109.2 . .
C6A C7A C14A 123.7(2) . .
C8A C7A C6A 107.0(2) . .
C8A C7A C14A 129.0(2) . .
C7B C8B C9B 106.9(2) . .
C7B C8B C16B 132.3(3) . .
C16B C8B C9B 120.8(3) . .
N1A C4A C3A 110.6(2) . .
N1A C4A C5A 125.8(2) . .
C5A C4A C3A 123.6(2) . .
C8A C16A H16A 108.6 . .
C8A C16A H16B 108.6 . .
C8A C16A C17A 114.6(2) . .
H16A C16A H16B 107.6 . .
C17A C16A H16A 108.6 . .
C17A C16A H16B 108.6 . .
O2B C9B N2B 124.2(2) . .
O2B C9B C8B 127.6(2) . .
N2B C9B C8B 108.2(2) . .
C7B C14B H14C 109.3 . .
C7B C14B H14D 109.3 . .
C7B C14B C15B 111.6(2) . .
H14C C14B H14D 108.0 . .
C15B C14B H14C 109.3 . .
C15B C14B H14D 109.3 . .
C14B C15B H15A 109.5 . .
C14B C15B H15B 109.5 . .
C14B C15B H15C 109.5 . .
H15A C15B H15B 109.5 . .
H15A C15B H15C 109.5 . .
H15B C15B H15C 109.5 . .
C4B C3B C12B 123.9(2) . .
C2B C3B C4B 107.1(2) . .
C2B C3B C12B 128.9(2) . .
N2B C6B C7B 110.7(2) . .
N2B C6B C5B 125.5(2) . .
C5B C6B C7B 123.8(2) . .
N2A C9A C8A 108.7(2) . .
O2A C9A N2A 124.1(2) . .
O2A C9A C8A 127.2(2) . .
O1B C1B N1B 123.9(2) . .
O1B C1B C2B 126.8(2) . .
N1B C1B C2B 109.3(2) . .
C12A C13A H13A 109.5 . .
C12A C13A H13B 109.5 . .
C12A C13A H13C 109.5 . .
H13A C13A H13B 109.5 . .
H13A C13A H13C 109.5 . .
H13B C13A H13C 109.5 . .
C2A C10A H10C 109.5 . .
C2A C10A H10D 109.5 . .
C2A C10A C11A 110.9(2) . .
H10C C10A H10D 108.0 . .
C11A C10A H10C 109.5 . .
C11A C10A H10D 109.5 . .
C16A C17A H17A 109.5 . .
C16A C17A H17B 109.5 . .
C16A C17A H17C 109.5 . .
H17A C17A H17B 109.5 . .
H17A C17A H17C 109.5 . .
H17B C17A H17C 109.5 . .
C14A C15A H15D 109.5 . .
C14A C15A H15E 109.5 . .
C14A C15A H15F 109.5 . .
H15D C15A H15E 109.5 . .
H15D C15A H15F 109.5 . .
H15E C15A H15F 109.5 . .
C3B C12B H12C 109.3 . .
C3B C12B H12D 109.3 . .
C3B C12B C13B 111.4(2) . .
H12C C12B H12D 108.0 . .
C13B C12B H12C 109.3 . .
C13B C12B H12D 109.3 . .
C12B C13B H13D 109.5 . .
C12B C13B H13E 109.5 . .
C12B C13B H13F 109.5 . .
H13D C13B H13E 109.5 . .
H13D C13B H13F 109.5 . .
H13E C13B H13F 109.5 . .
C8B C16B H16C 121.6 . .
C8B C16B H16D 117.8 . .
C17B C16B C8B 116.9(4) . .
C17B C16B H16C 121.6 . .
C17C C16B C8B 124.5(4) . .
C17C C16B H16D 117.8 . .
C10B C11B H11A 109.5 . .
C10B C11B H11B 109.5 . .
C10B C11B H11C 109.5 . .
H11A C11B H11B 109.5 . .
H11A C11B H11C 109.5 . .
H11B C11B H11C 109.5 . .
C10A C11A H11D 109.5 . .
C10A C11A H11E 109.5 . .
C10A C11A H11F 109.5 . .
H11D C11A H11E 109.5 . .
H11D C11A H11F 109.5 . .
H11E C11A H11F 109.5 . .
C16B C17B H17D 109.5 . .
C16B C17B H17E 109.5 . .
C16B C17B H17F 109.5 . .
C16B C17B H17G 109.5 . .
C16B C17B H17H 109.5 . .
C16B C17B H17I 109.5 . .
H17D C17B H17E 109.5 . .
H17D C17B H17F 109.5 . .
H17D C17B H17G 141.1 . .
H17D C17B H17H 56.3 . .
H17D C17B H17I 56.3 . .
H17E C17B H17F 109.5 . .
H17E C17B H17G 56.3 . .
H17E C17B H17H 141.1 . .
H17E C17B H17I 56.3 . .
H17F C17B H17G 56.3 . .
H17F C17B H17H 56.3 . .
H17F C17B H17I 141.1 . .
H17G C17B H17H 109.5 . .
H17G C17B H17I 109.5 . .
H17H C17B H17I 109.5 . .
C16B C17C H17J 109.5 . .
C16B C17C H17K 109.5 . .
C16B C17C H17L 109.5 . .
C16B C17C H17M 109.5 . .
C16B C17C H17N 109.5 . .
C16B C17C H17O 109.5 . .
H17J C17C H17K 109.5 . .
H17J C17C H17L 109.5 . .
H17J C17C H17M 141.1 . .
H17J C17C H17N 56.3 . .
H17J C17C H17O 56.3 . .
H17K C17C H17L 109.5 . .
H17K C17C H17M 56.3 . .
H17K C17C H17N 141.1 . .
H17K C17C H17O 56.3 . .
H17L C17C H17M 56.3 . .
H17L C17C H17N 56.3 . .
H17L C17C H17O 141.1 . .
H17M C17C H17N 109.5 . .
H17M C17C H17O 109.5 . .
H17N C17C H17O 109.5 . .
C2 C1 H1 120.2 . .
C2 C1 C3 119.6(3) . 2_677
C3 C1 H1 120.2 2_677 .
C1 C2 H2 120.2 . .
C1 C2 C3 119.6(3) . .
C3 C2 H2 120.2 . .
C1 C3 C2 120.8(3) 2_677 .
C1 C3 H3 119.6 2_677 .
C2 C3 H3 119.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N2A 2.002(2) .
Zn1 N2B 1.983(2) .
Zn1 N1B 1.988(2) .
Zn1 N1A 1.981(2) .
O1A C1A 1.214(3) .
N2A C6A 1.352(3) .
N2A C9A 1.411(3) .
O2B C9B 1.213(3) .
O2A C9A 1.213(3) .
N2B C9B 1.404(3) .
N2B C6B 1.339(3) .
O1B C1B 1.221(3) .
N1B C4B 1.351(3) .
N1B C1B 1.404(3) .
N1A C1A 1.406(3) .
N1A C4A 1.345(3) .
C3A C2A 1.340(3) .
C3A C12A 1.492(3) .
C3A C4A 1.507(4) .
C6A C5A 1.392(3) .
C6A C7A 1.495(3) .
C2A C1A 1.499(4) .
C2A C10A 1.489(4) .
C7B C8B 1.339(4) .
C7B C14B 1.496(4) .
C7B C6B 1.497(3) .
C10B H10A 0.9900 .
C10B H10B 0.9900 .
C10B C2B 1.514(4) .
C10B C11B 1.502(4) .
C5B H5B 0.9500 .
C5B C4B 1.389(3) .
C5B C6B 1.396(3) .
C5A H5A 0.9500 .
C5A C4A 1.392(3) .
C4B C3B 1.498(3) .
C12A H12A 0.9900 .
C12A H12B 0.9900 .
C12A C13A 1.528(3) .
C2B C3B 1.340(3) .
C2B C1B 1.499(4) .
C8A C7A 1.342(3) .
C8A C16A 1.502(4) .
C8A C9A 1.502(3) .
C14A H14A 0.9900 .
C14A H14B 0.9900 .
C14A C7A 1.497(3) .
C14A C15A 1.527(4) .
C8B C9B 1.505(4) .
C8B C16B 1.489(4) .
C16A H16A 0.9900 .
C16A H16B 0.9900 .
C16A C17A 1.516(4) .
C14B H14C 0.9900 .
C14B H14D 0.9900 .
C14B C15B 1.531(4) .
C15B H15A 0.9800 .
C15B H15B 0.9800 .
C15B H15C 0.9800 .
C3B C12B 1.498(3) .
C13A H13A 0.9800 .
C13A H13B 0.9800 .
C13A H13C 0.9800 .
C10A H10C 0.9900 .
C10A H10D 0.9900 .
C10A C11A 1.526(4) .
C17A H17A 0.9800 .
C17A H17B 0.9800 .
C17A H17C 0.9800 .
C15A H15D 0.9800 .
C15A H15E 0.9800 .
C15A H15F 0.9800 .
C12B H12C 0.9900 .
C12B H12D 0.9900 .
C12B C13B 1.531(4) .
C13B H13D 0.9800 .
C13B H13E 0.9800 .
C13B H13F 0.9800 .
C16B H16C 0.9500 .
C16B H16D 0.9500 .
C16B C17B 1.376(7) .
C16B C17C 1.390(9) .
C11B H11A 0.9800 .
C11B H11B 0.9800 .
C11B H11C 0.9800 .
C11A H11D 0.9800 .
C11A H11E 0.9800 .
C11A H11F 0.9800 .
C17B H17D 0.9800 .
C17B H17E 0.9800 .
C17B H17F 0.9800 .
C17B H17G 0.9800 .
C17B H17H 0.9800 .
C17B H17I 0.9800 .
C17C H17J 0.9800 .
C17C H17K 0.9800 .
C17C H17L 0.9800 .
C17C H17M 0.9800 .
C17C H17N 0.9800 .
C17C H17O 0.9800 .
C1 H1 0.9500 .
C1 C2 1.347(5) .
C1 C3 1.357(5) 2_677
C2 H2 0.9500 .
C2 C3 1.388(5) .
C3 C1 1.357(5) 2_677
C3 H3 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Zn1 N2A C6A C5A -1.1(3) . .
Zn1 N2A C6A C7A 175.88(15) . .
Zn1 N2A C9A O2A 4.6(4) . .
Zn1 N2A C9A C8A -174.43(16) . .
Zn1 N2B C9B O2B 7.9(4) . .
Zn1 N2B C9B C8B -172.99(18) . .
Zn1 N2B C6B C7B 174.10(17) . .
Zn1 N2B C6B C5B -6.0(4) . .
Zn1 N1B C4B C5B -1.0(4) . .
Zn1 N1B C4B C3B 179.46(16) . .
Zn1 N1B C1B O1B -0.5(4) . .
Zn1 N1B C1B C2B 179.46(17) . .
Zn1 N1A C1A O1A -1.9(4) . .
Zn1 N1A C1A C2A 178.44(15) . .
Zn1 N1A C4A C3A -179.04(15) . .
Zn1 N1A C4A C5A 0.1(4) . .
N2A C6A C5A C4A 4.3(4) . .
N2A C6A C7A C8A -3.5(3) . .
N2A C6A C7A C14A -178.5(2) . .
N1B C4B C3B C2B 0.3(3) . .
N1B C4B C3B C12B -176.0(2) . .
C3A C2A C1A O1A -178.2(3) . .
C3A C2A C1A N1A 1.4(3) . .
C3A C2A C10A C11A -102.6(3) . .
C6A N2A C9A O2A 176.7(2) . .
C6A N2A C9A C8A -2.3(3) . .
C6A C5A C4A N1A -3.9(4) . .
C6A C5A C4A C3A 175.2(2) . .
C2A C3A C12A C13A 97.8(3) . .
C2A C3A C4A N1A 0.3(3) . .
C2A C3A C4A C5A -178.9(2) . .
C7B C8B C9B O2B 177.5(3) . .
C7B C8B C9B N2B -1.6(3) . .
C7B C8B C16B C17B -83.3(6) . .
C7B C8B C16B C17C -25.5(9) . .
C10B C2B C3B C4B 177.1(3) . .
C10B C2B C3B C12B -6.8(5) . .
C10B C2B C1B O1B 3.8(4) . .
C10B C2B C1B N1B -176.1(2) . .
C1A N1A C4A C3A 0.6(3) . .
C1A N1A C4A C5A 179.8(2) . .
C1A C2A C10A C11A 72.8(3) . .
C5B C4B C3B C2B -179.3(2) . .
C5B C4B C3B C12B 4.4(4) . .
C5A C6A C7A C8A 173.5(2) . .
C5A C6A C7A C14A -1.5(4) . .
C4B N1B C1B O1B 177.3(3) . .
C4B N1B C1B C2B -2.8(3) . .
C4B C5B C6B N2B 0.2(4) . .
C4B C5B C6B C7B -179.9(2) . .
C4B C3B C12B C13B 73.6(3) . .
C12A C3A C2A C1A -177.5(2) . .
C12A C3A C2A C10A -1.6(5) . .
C12A C3A C4A N1A 177.0(2) . .
C12A C3A C4A C5A -2.2(4) . .
C2B C3B C12B C13B -101.9(3) . .
C7A C6A C5A C4A -172.2(2) . .
C7A C8A C16A C17A -118.3(3) . .
C7A C8A C9A N2A 0.1(3) . .
C7A C8A C9A O2A -178.9(3) . .
C8B C7B C14B C15B 99.0(3) . .
C8B C7B C6B N2B -1.3(3) . .
C8B C7B C6B C5B 178.8(3) . .
C4A N1A C1A O1A 178.4(2) . .
C4A N1A C1A C2A -1.2(3) . .
C4A C3A C2A C1A -1.0(3) . .
C4A C3A C2A C10A 174.9(2) . .
C4A C3A C12A C13A -78.1(3) . .
C16A C8A C7A C6A -173.5(3) . .
C16A C8A C7A C14A 1.1(5) . .
C16A C8A C9A N2A 176.0(2) . .
C16A C8A C9A O2A -3.0(4) . .
C9B N2B C6B C7B 0.2(3) . .
C9B N2B C6B C5B -179.9(3) . .
C9B C8B C16B C17B 97.4(5) . .
C9B C8B C16B C17C 155.2(7) . .
C14B C7B C8B C9B -175.8(3) . .
C14B C7B C8B C16B 4.8(6) . .
C14B C7B C6B N2B 176.4(2) . .
C14B C7B C6B C5B -3.5(4) . .
C3B C2B C1B O1B -177.1(3) . .
C3B C2B C1B N1B 3.0(3) . .
C6B N2B C9B O2B -178.4(3) . .
C6B N2B C9B C8B 0.8(3) . .
C6B C7B C8B C9B 1.6(3) . .
C6B C7B C8B C16B -177.8(3) . .
C6B C7B C14B C15B -78.0(3) . .
C6B C5B C4B N1B 3.6(4) . .
C6B C5B C4B C3B -176.9(2) . .
C9A N2A C6A C5A -173.4(2) . .
C9A N2A C6A C7A 3.5(3) . .
C9A C8A C7A C6A 1.9(3) . .
C9A C8A C7A C14A 176.6(2) . .
C9A C8A C16A C17A 66.9(3) . .
C1B N1B C4B C5B -178.8(2) . .
C1B N1B C4B C3B 1.6(3) . .
C1B C2B C3B C4B -2.0(3) . .
C1B C2B C3B C12B 174.1(3) . .
C10A C2A C1A O1A 5.5(4) . .
C10A C2A C1A N1A -174.9(2) . .
C15A C14A C7A C6A 79.8(3) . .
C15A C14A C7A C8A -94.1(3) . .
C16B C8B C9B O2B -3.0(5) . .
C16B C8B C9B N2B 177.9(3) . .
C11B C10B C2B C3B 81.5(4) . .
C11B C10B C2B C1B -99.6(3) . .
C1 C2 C3 C1 -0.3(7) . 2_677
C3 C1 C2 C3 0.3(7) 2_677 .
