#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/53/7055372.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_7055372
loop_
_publ_author_name
'Akpan, Ekemini D.'
'Ojwach, Stephen O.'
'Omondi, Bernard'
'Nyamori, Vincent O.'
_publ_section_title
;
 Zn(ii) and Cu(ii) formamidine complexes: structural, kinetics and polymer
 tacticity studies in the ring-opening polymerization of ε-caprolactone
 and lactides
;
_journal_issue                   4
_journal_name_full               'New J. Chem.'
_journal_page_first              3499
_journal_paper_doi               10.1039/C5NJ03159A
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C58 H84 N4 O8 Zn2'
_chemical_formula_sum            'C58 H84 N4 O8 Zn2'
_chemical_formula_weight         1096.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-01-23 deposited with the CCDC.
2016-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                94.5420(10)
_cell_angle_beta                 108.7660(10)
_cell_angle_gamma                100.3160(10)
_cell_formula_units_Z            4
_cell_length_a                   13.9570(3)
_cell_length_b                   21.3908(4)
_cell_length_c                   21.4967(5)
_cell_measurement_reflns_used    133169
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.43
_cell_measurement_theta_min      0.98
_cell_volume                     5913.7(2)
_computing_cell_refinement       'SAINT-plus (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2012)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker Smart ApexII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            133169
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.433
_diffrn_reflns_theta_min         0.978
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane and hexane'
_exptl_crystal_size_max          0.359
_exptl_crystal_size_mid          0.326
_exptl_crystal_size_min          0.285
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1348
_refine_ls_number_reflns         28279
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0338
_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)+(0.0387P)²+4.6119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0910
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23024
_reflns_number_total             28279
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj03159a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7055371--7055374.cif.'
_cod_original_cell_volume        5913.6(2)
_cod_database_code               7055372
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.747
_shelx_estimated_absorpt_t_max   0.791
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.02186(12) 0.57367(7) 0.25635(8) 0.0192(3) Uani 1 1 d . . . . .
C2 C -0.03948(13) 0.62026(8) 0.21403(9) 0.0234(3) Uani 1 1 d . . . . .
C3 C -0.09252(14) 0.66586(8) 0.22787(10) 0.0298(4) Uani 1 1 d . . . . .
H3 H -0.1059 0.6976 0.1997 0.036 Uiso 1 1 calc R U . . .
C4 C -0.12616(15) 0.66585(9) 0.28180(11) 0.0341(4) Uani 1 1 d . . . . .
H4 H -0.1633 0.6969 0.2899 0.041 Uiso 1 1 calc R U . . .
C5 C -0.10562(15) 0.62079(8) 0.32362(10) 0.0299(4) Uani 1 1 d . . . . .
H5 H -0.1279 0.6216 0.3610 0.036 Uiso 1 1 calc R U . . .
C6 C -0.05269(13) 0.57386(8) 0.31240(9) 0.0226(3) Uani 1 1 d . . . . .
C7 C -0.02531(14) 0.52792(8) 0.36278(9) 0.0249(3) Uani 1 1 d . . . . .
H7 H -0.0099 0.4904 0.3399 0.030 Uiso 1 1 calc R U . . .
C8 C 0.07325(18) 0.55922(12) 0.42110(11) 0.0475(6) Uani 1 1 d . . . . .
H8A H 0.1297 0.5739 0.4043 0.071 Uiso 1 1 calc R U . . .
H8B H 0.0924 0.5278 0.4511 0.071 Uiso 1 1 calc R U . . .
H8C H 0.0608 0.5960 0.4452 0.071 Uiso 1 1 calc R U . . .
C9 C -0.11375(18) 0.50180(12) 0.38693(13) 0.0477(6) Uani 1 1 d . . . . .
H9A H -0.1295 0.5372 0.4110 0.072 Uiso 1 1 calc R U . . .
H9B H -0.0934 0.4703 0.4166 0.072 Uiso 1 1 calc R U . . .
H9C H -0.1753 0.4811 0.3487 0.072 Uiso 1 1 calc R U . . .
C10 C -0.00546(15) 0.61989(8) 0.15383(9) 0.0295(4) Uani 1 1 d D . . . .
H10 H 0.0424 0.5900 0.1552 0.035 Uiso 1 1 calc R U . A 1
C11 C 0.0401(2) 0.68554(10) 0.14227(12) 0.0444(5) Uani 1 1 d . . . . .
H11A H 0.0656 0.6811 0.1050 0.067 Uiso 1 1 calc R U . . .
H11B H 0.0977 0.7072 0.1824 0.067 Uiso 1 1 calc R U . . .
H11C H -0.0133 0.7110 0.1319 0.067 Uiso 1 1 calc R U . . .
C12A C -0.1080(8) 0.5986(7) 0.0899(3) 0.046(2) Uani 0.50(2) 1 d D . P B 1
H12A H -0.1429 0.5547 0.0901 0.069 Uiso 0.50(2) 1 calc R U P B 1
H12B H -0.0894 0.6004 0.0497 0.069 Uiso 0.50(2) 1 calc R U P B 1
H12C H -0.1545 0.6278 0.0905 0.069 Uiso 0.50(2) 1 calc R U P B 1
C12B C -0.0787(8) 0.5738(6) 0.0950(3) 0.042(2) Uani 0.50(2) 1 d D . P B 2
H12D H -0.0911 0.5309 0.1076 0.063 Uiso 0.50(2) 1 calc R U P B 2
H12E H -0.0487 0.5726 0.0596 0.063 Uiso 0.50(2) 1 calc R U P B 2
H12F H -0.1445 0.5877 0.0790 0.063 Uiso 0.50(2) 1 calc R U P B 2
C13 C -0.01920(12) 0.46712(7) 0.22701(8) 0.0179(3) Uani 1 1 d . . . C 2
H13 H -0.0903 0.4593 0.2230 0.021 Uiso 1 1 calc R U . C 2
C14 C -0.03740(12) 0.35166(7) 0.20554(9) 0.0202(3) Uani 1 1 d . . . C 2
C15 C -0.02662(13) 0.31879(8) 0.26028(9) 0.0241(3) Uani 1 1 d . . . C 2
C16 C -0.08077(14) 0.25498(8) 0.24845(10) 0.0291(4) Uani 1 1 d . . . C 2
H16 H -0.0745 0.2312 0.2845 0.035 Uiso 1 1 calc R U . C 2
C17 C -0.14303(14) 0.22601(8) 0.18534(11) 0.0310(4) Uani 1 1 d . . . C 2
H17 H -0.1804 0.1829 0.1786 0.037 Uiso 1 1 calc R U . C 2
C18 C -0.15185(14) 0.25905(8) 0.13155(10) 0.0291(4) Uani 1 1 d . . . C 2
H18 H -0.1948 0.2383 0.0883 0.035 Uiso 1 1 calc R U . C 2
C19 C -0.09797(13) 0.32267(8) 0.14058(9) 0.0240(3) Uani 1 1 d . . . C 2
C20 C -0.10039(15) 0.35864(9) 0.08213(9) 0.0320(4) Uani 1 1 d . . . C 2
H20 H -0.0989 0.4045 0.0965 0.038 Uiso 1 1 calc R U . C 2
C21 C -0.19768(19) 0.33344(12) 0.02113(11) 0.0502(6) Uani 1 1 d . . . C 2
H21A H -0.1985 0.2895 0.0038 0.075 Uiso 1 1 calc R U . C 2
H21B H -0.1977 0.3611 -0.0131 0.075 Uiso 1 1 calc R U . C 2
H21C H -0.2593 0.3336 0.0336 0.075 Uiso 1 1 calc R U . C 2
C22 C -0.00316(19) 0.35712(13) 0.06413(12) 0.0479(6) Uani 1 1 d . . . C 2
H22A H 0.0587 0.3747 0.1033 0.072 Uiso 1 1 calc R U . C 2
H22B H -0.0028 0.3830 0.0285 0.072 Uiso 1 1 calc R U . C 2
H22C H -0.0031 0.3127 0.0490 0.072 Uiso 1 1 calc R U . C 2
C23 C 0.04041(15) 0.35018(9) 0.33038(10) 0.0309(4) Uani 1 1 d . . . C 2
H23 H 0.0674 0.3963 0.3286 0.037 Uiso 1 1 calc R U . C 2
C24 C 0.13357(19) 0.31987(13) 0.35740(12) 0.0525(6) Uani 1 1 d . . . C 2
H24A H 0.1095 0.2741 0.3582 0.079 Uiso 1 1 calc R U . C 2
H24B H 0.1752 0.3412 0.4026 0.079 Uiso 1 1 calc R U . C 2
H24C H 0.1760 0.3248 0.3288 0.079 Uiso 1 1 calc R U . C 2
C25 C -0.02194(19) 0.34825(11) 0.37722(11) 0.0421(5) Uani 1 1 d . . . C 2
H25A H -0.0821 0.3673 0.3588 0.063 Uiso 1 1 calc R U . C 2
H25B H 0.0218 0.3727 0.4207 0.063 Uiso 1 1 calc R U . C 2
H25C H -0.0456 0.3036 0.3823 0.063 Uiso 1 1 calc R U . C 2
C26 C 0.30968(13) 0.65821(8) 0.28935(9) 0.0254(4) Uani 1 1 d . . . C 2
C27 C 0.37180(16) 0.72613(9) 0.30643(13) 0.0429(5) Uani 1 1 d . . . C 2
H27A H 0.4425 0.7265 0.3073 0.064 Uiso 1 1 calc R U . C 2
H27B H 0.3739 0.7446 0.3502 0.064 Uiso 1 1 calc R U . C 2
H27C H 0.3395 0.7516 0.2730 0.064 Uiso 1 1 calc R U . C 2
C28 C 0.32175(14) 0.49065(8) 0.35917(9) 0.0252(4) Uani 1 1 d . . . C 2
C29 C 0.3519(2) 0.48352(19) 0.43114(12) 0.0729(10) Uani 1 1 d . . . C 2
H29A H 0.4067 0.5204 0.4574 0.109 Uiso 1 1 calc R U . C 2
H29B H 0.3773 0.4439 0.4380 0.109 Uiso 1 1 calc R U . C 2
H29C H 0.2914 0.4817 0.4453 0.109 Uiso 1 1 calc R U . C 2
C30 C 0.24048(13) 0.50874(8) 0.13897(8) 0.0237(3) Uani 1 1 d . . . C 2
C31 C 0.21166(19) 0.51030(14) 0.06567(11) 0.0501(6) Uani 1 1 d . . . C 2
H31A H 0.1999 0.4668 0.0425 0.075 Uiso 1 1 calc R U . C 2
H31B H 0.2680 0.5384 0.0569 0.075 Uiso 1 1 calc R U . C 2
H31C H 0.1482 0.5267 0.0497 0.075 Uiso 1 1 calc R U . C 2
C32 C 0.24754(13) 0.34330(8) 0.21043(9) 0.0257(4) Uani 1 1 d . . . C 2
C33 C 0.18223(15) 0.27598(9) 0.19100(11) 0.0353(5) Uani 1 1 d . . . C 2
H33A H 0.1108 0.2770 0.1877 0.053 Uiso 1 1 calc R U . C 2
H33B H 0.2103 0.2495 0.2247 0.053 Uiso 1 1 calc R U . C 2
H33C H 0.1830 0.2576 0.1480 0.053 Uiso 1 1 calc R U . C 2
C34 C 0.58870(12) 0.42775(7) 0.24857(9) 0.0202(3) Uani 1 1 d . . . C 2
C35 C 0.61104(13) 0.38605(8) 0.29601(9) 0.0257(4) Uani 1 1 d . . . C 2
C36 C 0.66982(15) 0.34163(9) 0.28791(11) 0.0326(4) Uani 1 1 d . . . C 2
H36 H 0.6864 0.3133 0.3197 0.039 Uiso 1 1 calc R U . C 2
C37 C 0.70448(15) 0.33818(9) 0.23431(11) 0.0355(5) Uani 1 1 d . . . C 2
H37 H 0.7457 0.3083 0.2301 0.043 Uiso 1 1 calc R U . C 2
C38 C 0.67896(14) 0.37808(9) 0.18734(10) 0.0303(4) Uani 1 1 d . . . C 2
H38 H 0.7020 0.3749 0.1504 0.036 Uiso 1 1 calc R U . C 2
C39 C 0.61976(13) 0.42324(8) 0.19266(9) 0.0242(3) Uani 1 1 d . . . C 2
C40 C 0.58893(14) 0.46349(9) 0.13724(9) 0.0281(4) Uani 1 1 d . . . C 2
H40 H 0.5447 0.4915 0.1484 0.034 Uiso 1 1 calc R U . C 2
C41 C 0.68271(18) 0.50658(12) 0.12997(14) 0.0507(6) Uani 1 1 d . . . C 2
H41A H 0.7227 0.5346 0.1721 0.076 Uiso 1 1 calc R U . C 2
H41B H 0.6596 0.5329 0.0950 0.076 Uiso 1 1 calc R U . C 2
H41C H 0.7264 0.4800 0.1181 0.076 Uiso 1 1 calc R U . C 2
C42 C 0.5257(2) 0.42099(14) 0.07105(13) 0.0670(8) Uani 1 1 d . . . C 2
H42A H 0.5686 0.3944 0.0583 0.100 Uiso 1 1 calc R U . C 2
H42B H 0.5028 0.4481 0.0368 0.100 Uiso 1 1 calc R U . C 2
H42C H 0.4650 0.3932 0.0755 0.100 Uiso 1 1 calc R U . C 2
C43 C 0.57483(15) 0.38781(9) 0.35553(10) 0.0300(4) Uani 1 1 d . . . C 2
H43 H 0.5304 0.4202 0.3514 0.036 Uiso 1 1 calc R U . C 2
C44 C 0.66645(17) 0.40905(10) 0.42084(11) 0.0393(5) Uani 1 1 d . . . C 2
H44A H 0.7142 0.3800 0.4245 0.059 Uiso 1 1 calc R U . C 2
H44B H 0.6409 0.4079 0.4583 0.059 Uiso 1 1 calc R U . C 2
H44C H 0.7029 0.4529 0.4216 0.059 Uiso 1 1 calc R U . C 2
C45 C 0.50892(17) 0.32260(10) 0.35701(12) 0.0403(5) Uani 1 1 d . . . C 2
H45A H 0.4510 0.3094 0.3149 0.060 Uiso 1 1 calc R U . C 2
H45B H 0.4818 0.3264 0.3936 0.060 Uiso 1 1 calc R U . C 2
H45C H 0.5518 0.2904 0.3635 0.060 Uiso 1 1 calc R U . C 2
C46 C 0.57843(12) 0.53440(8) 0.26869(8) 0.0193(3) Uani 1 1 d . . . C 2
H46 H 0.6496 0.5432 0.2729 0.023 Uiso 1 1 calc R U . C 2
C47 C 0.59137(12) 0.64991(8) 0.28877(9) 0.0221(3) Uani 1 1 d . . . C 2
C48 C 0.63048(13) 0.68067(8) 0.35462(9) 0.0259(4) Uani 1 1 d . . . C 2
C49 C 0.68276(14) 0.74487(9) 0.36695(10) 0.0315(4) Uani 1 1 d . . . C 2
H49 H 0.7105 0.7670 0.4111 0.038 Uiso 1 1 calc R U . C 2
C50 C 0.69450(14) 0.77662(8) 0.31542(11) 0.0333(4) Uani 1 1 d . . . C 2
H50 H 0.7316 0.8200 0.3246 0.040 Uiso 1 1 calc R U . C 2
C51 C 0.65297(15) 0.74596(9) 0.25097(10) 0.0326(4) Uani 1 1 d . . . C 2
H51 H 0.6608 0.7687 0.2161 0.039 Uiso 1 1 calc R U . C 2
C52 C 0.59957(14) 0.68198(8) 0.23597(9) 0.0277(4) Uani 1 1 d . . . C 2
C53 C 0.54770(17) 0.64984(10) 0.16424(10) 0.0378(5) Uani 1 1 d . . . C 2
H53 H 0.5395 0.6024 0.1640 0.045 Uiso 1 1 calc R U . C 2
C54 C 0.43953(18) 0.66359(14) 0.13683(12) 0.0560(7) Uani 1 1 d . . . C 2
H54A H 0.3990 0.6481 0.1644 0.084 Uiso 1 1 calc R U . C 2
H54B H 0.4050 0.6415 0.0911 0.084 Uiso 1 1 calc R U . C 2
H54C H 0.4451 0.7100 0.1373 0.084 Uiso 1 1 calc R U . C 2
C55 C 0.6101(2) 0.66938(13) 0.11943(11) 0.0494(6) Uani 1 1 d . . . C 2
H55A H 0.6135 0.7149 0.1151 0.074 Uiso 1 1 calc R U . C 2
H55B H 0.5765 0.6434 0.0755 0.074 Uiso 1 1 calc R U . C 2
H55C H 0.6805 0.6623 0.1390 0.074 Uiso 1 1 calc R U . C 2
C56 C 0.61666(16) 0.64454(10) 0.41036(10) 0.0343(4) Uani 1 1 d . . . C 2
H56 H 0.5499 0.6118 0.3920 0.041 Uiso 1 1 calc R U . C 2
C57 C 0.70454(18) 0.60920(10) 0.43476(11) 0.0384(5) Uani 1 1 d . . . C 2
H57A H 0.7047 0.5795 0.3977 0.058 Uiso 1 1 calc R U . C 2
H57B H 0.6943 0.5850 0.4698 0.058 Uiso 1 1 calc R U . C 2
H57C H 0.7709 0.6404 0.4524 0.058 Uiso 1 1 calc R U . C 2
C58 C 0.6115(2) 0.68872(14) 0.46863(13) 0.0578(7) Uani 1 1 d . . . C 2
H58A H 0.6792 0.7179 0.4909 0.087 Uiso 1 1 calc R U . C 2
H58B H 0.5932 0.6626 0.5003 0.087 Uiso 1 1 calc R U . C 2
H58C H 0.5589 0.7138 0.4519 0.087 Uiso 1 1 calc R U . C 2
C59 C 0.15848(12) -0.07799(7) 0.00622(8) 0.0178(3) Uani 1 1 d . . . D 2
C60 C 0.17058(13) -0.11575(8) 0.05755(9) 0.0216(3) Uani 1 1 d . . . D 2
C61 C 0.08587(15) -0.16367(8) 0.05407(10) 0.0301(4) Uani 1 1 d . . . D 2
H61 H 0.0921 -0.1899 0.0882 0.036 Uiso 1 1 calc R U . D 2
C62 C -0.00662(15) -0.17363(9) 0.00194(11) 0.0342(4) Uani 1 1 d . . . D 2
H62 H -0.0634 -0.2063 0.0006 0.041 Uiso 1 1 calc R U . D 2
C63 C -0.01699(13) -0.13622(9) -0.04834(10) 0.0287(4) Uani 1 1 d . . . D 2
H63 H -0.0813 -0.1433 -0.0838 0.034 Uiso 1 1 calc R U . D 2
C64 C 0.06561(12) -0.08809(8) -0.04800(8) 0.0210(3) Uani 1 1 d . . . D 2
C65 C 0.05219(13) -0.04995(8) -0.10571(8) 0.0239(3) Uani 1 1 d . . . D 2
H65 H 0.1218 -0.0240 -0.1013 0.029 Uiso 1 1 calc R U . D 2
C66 C 0.00937(18) -0.09377(11) -0.17283(10) 0.0405(5) Uani 1 1 d . . . D 2
H66A H 0.0535 -0.1245 -0.1731 0.061 Uiso 1 1 calc R U . D 2
H66B H 0.0085 -0.0677 -0.2084 0.061 Uiso 1 1 calc R U . D 2
H66C H -0.0613 -0.1171 -0.1798 0.061 Uiso 1 1 calc R U . D 2
C67 C -0.01975(15) -0.00354(9) -0.10523(10) 0.0313(4) Uani 1 1 d . . . D 2
H67A H -0.0896 -0.0281 -0.1120 0.047 Uiso 1 1 calc R U . D 2
H67B H -0.0224 0.0225 -0.1410 0.047 Uiso 1 1 calc R U . D 2
H67C H 0.0067 0.0246 -0.0624 0.047 Uiso 1 1 calc R U . D 2
C68 C 0.27054(13) -0.10354(8) 0.11665(9) 0.0239(3) Uani 1 1 d . . . D 2
H68 H 0.3280 -0.0845 0.1010 0.029 Uiso 1 1 calc R U . D 2
C69 C 0.29602(17) -0.16474(10) 0.14403(11) 0.0388(5) Uani 1 1 d . . . D 2
H69A H 0.2444 -0.1828 0.1634 0.058 Uiso 1 1 calc R U . D 2
H69B H 0.3650 -0.1545 0.1783 0.058 Uiso 1 1 calc R U . D 2
H69C H 0.2950 -0.1961 0.1079 0.058 Uiso 1 1 calc R U . D 2
C70 C 0.26867(17) -0.05399(10) 0.17137(10) 0.0376(5) Uani 1 1 d . . . D 2
H70A H 0.2605 -0.0135 0.1541 0.056 Uiso 1 1 calc R U . D 2
H70B H 0.3338 -0.0467 0.2090 0.056 Uiso 1 1 calc R U . D 2
H70C H 0.2105 -0.0700 0.1861 0.056 Uiso 1 1 calc R U . D 2
C71 C 0.23820(12) 0.02993(7) 0.01560(7) 0.0159(3) Uani 1 1 d . . . D 2
H71 H 0.1769 0.0384 0.0215 0.019 Uiso 1 1 calc R U . D 2
C72 C 0.30226(12) 0.14532(7) 0.02541(9) 0.0202(3) Uani 1 1 d . . . D 2
C73 C 0.35121(14) 0.18000(8) 0.08909(9) 0.0266(4) Uani 1 1 d . . . D 2
C74 C 0.34803(16) 0.24516(9) 0.09704(11) 0.0348(4) Uani 1 1 d . . . D 2
H74 H 0.3802 0.2702 0.1397 0.042 Uiso 1 1 calc R U . D 2
C75 C 0.29881(16) 0.27337(9) 0.04369(12) 0.0385(5) Uani 1 1 d . . . D 2
H75 H 0.2971 0.3176 0.0501 0.046 Uiso 1 1 calc R U . D 2
C76 C 0.25189(15) 0.23806(9) -0.01905(11) 0.0337(4) Uani 1 1 d . . . D 2
H76 H 0.2189 0.2584 -0.0553 0.040 Uiso 1 1 calc R U . D 2
C77 C 0.25235(13) 0.17298(8) -0.02990(9) 0.0255(4) Uani 1 1 d . . . D 2
C78 C 0.20352(15) 0.13338(10) -0.09822(10) 0.0321(4) Uani 1 1 d . . . D 2
H78 H 0.1710 0.0896 -0.0924 0.039 Uiso 1 1 calc R U . D 2
C79 C 0.1185(2) 0.15951(14) -0.14598(12) 0.0544(7) Uani 1 1 d . . . D 2
H79A H 0.0687 0.1677 -0.1247 0.082 Uiso 1 1 calc R U . D 2
H79B H 0.0829 0.1280 -0.1862 0.082 Uiso 1 1 calc R U . D 2
H79C H 0.1493 0.1997 -0.1578 0.082 Uiso 1 1 calc R U . D 2
C80 C 0.28589(19) 0.12513(11) -0.12894(11) 0.0415(5) Uani 1 1 d . . . D 2
H80A H 0.3219 0.1674 -0.1333 0.062 Uiso 1 1 calc R U . D 2
H80B H 0.2527 0.0991 -0.1729 0.062 Uiso 1 1 calc R U . D 2
H80C H 0.3359 0.1036 -0.1003 0.062 Uiso 1 1 calc R U . D 2
C81 C 0.40816(15) 0.14958(9) 0.14760(9) 0.0310(4) Uani 1 1 d . . . D 2
H81 H 0.3979 0.1029 0.1316 0.037 Uiso 1 1 calc R U . D 2
C82 C 0.3644(2) 0.15485(14) 0.20387(12) 0.0534(6) Uani 1 1 d . . . D 2
H82A H 0.3751 0.2002 0.2214 0.080 Uiso 1 1 calc R U . D 2
H82B H 0.3999 0.1323 0.2393 0.080 Uiso 1 1 calc R U . D 2
H82C H 0.2901 0.1354 0.1870 0.080 Uiso 1 1 calc R U . D 2
C83 C 0.52441(18) 0.17819(14) 0.17287(12) 0.0527(6) Uani 1 1 d . . . D 2
H83A H 0.5525 0.1703 0.1374 0.079 Uiso 1 1 calc R U . D 2
H83B H 0.5587 0.1581 0.2109 0.079 Uiso 1 1 calc R U . D 2
H83C H 0.5367 0.2246 0.1866 0.079 Uiso 1 1 calc R U . D 2
C84 C 0.42603(13) -0.15952(8) -0.00740(8) 0.0217(3) Uani 1 1 d . . . D 2
C85 C 0.44768(15) -0.22600(8) -0.01075(11) 0.0318(4) Uani 1 1 d . . . D 2
H85A H 0.5214 -0.2229 -0.0039 0.048 Uiso 1 1 calc R U . D 2
H85B H 0.4059 -0.2507 -0.0544 0.048 Uiso 1 1 calc R U . D 2
H85C H 0.4299 -0.2476 0.0239 0.048 Uiso 1 1 calc R U . D 2
C86 C 0.56547(13) 0.01111(8) 0.11366(8) 0.0206(3) Uani 1 1 d . . . D 2
C87 C 0.59837(17) 0.00940(13) 0.18694(10) 0.0426(5) Uani 1 1 d . . . D 2
H87A H 0.5475 0.0234 0.2043 0.064 Uiso 1 1 calc R U . D 2
H87B H 0.6664 0.0382 0.2090 0.064 Uiso 1 1 calc R U . D 2
H87C H 0.6027 -0.0345 0.1955 0.064 Uiso 1 1 calc R U . D 2
C88 C 0.34138(12) 1.07547(7) 0.48912(8) 0.0177(3) Uani 1 1 d . . . E 2
C89 C 0.43394(12) 1.08723(8) 0.54391(8) 0.0204(3) Uani 1 1 d . . . E 2
C90 C 0.51664(13) 1.13407(8) 0.54273(9) 0.0270(4) Uani 1 1 d . . . E 2
H90 H 0.5805 1.1424 0.5788 0.032 Uiso 1 1 calc R U . E 2
C91 C 0.50765(14) 1.16861(9) 0.49033(10) 0.0322(4) Uani 1 1 d . . . E 2
H91 H 0.5650 1.2003 0.4906 0.039 Uiso 1 1 calc R U . E 2
C92 C 0.41550(15) 1.15713(9) 0.43761(10) 0.0289(4) Uani 1 1 d . . . E 2
H92 H 0.4099 1.1814 0.4019 0.035 Uiso 1 1 calc R U . E 2
C93 C 0.33036(13) 1.11053(8) 0.43581(9) 0.0214(3) Uani 1 1 d . . . E 2
C94 C 0.23016(14) 1.09710(8) 0.37666(9) 0.0251(4) Uani 1 1 d . . . E 2
H94 H 0.1732 1.0766 0.3920 0.030 Uiso 1 1 calc R U . E 2
C95 C 0.23416(17) 1.04949(10) 0.32129(10) 0.0366(4) Uani 1 1 d . . . E 2
H95A H 0.2906 1.0677 0.3059 0.055 Uiso 1 1 calc R U . E 2
H95B H 0.1682 1.0409 0.2842 0.055 Uiso 1 1 calc R U . E 2
H95C H 0.2462 1.0093 0.3382 0.055 Uiso 1 1 calc R U . E 2
C96 C 0.2031(2) 1.15843(10) 0.35068(12) 0.0483(6) Uani 1 1 d . . . E 2
H96A H 0.2046 1.1892 0.3875 0.072 Uiso 1 1 calc R U . E 2
H96B H 0.1336 1.1481 0.3170 0.072 Uiso 1 1 calc R U . E 2
H96C H 0.2537 1.1773 0.3309 0.072 Uiso 1 1 calc R U . E 2
C97 C 0.44635(13) 1.05327(8) 0.60464(8) 0.0237(3) Uani 1 1 d . . . E 2
H97 H 0.3815 1.0200 0.5960 0.028 Uiso 1 1 calc R U . E 2
C98 C 0.53698(19) 1.01965(13) 0.61824(12) 0.0479(6) Uani 1 1 d . . . E 2
H98A H 0.5262 0.9885 0.5793 0.072 Uiso 1 1 calc R U . E 2
H98B H 0.5415 0.9973 0.6568 0.072 Uiso 1 1 calc R U . E 2
H98C H 0.6015 1.0515 0.6273 0.072 Uiso 1 1 calc R U . E 2
C99 C 0.4615(2) 1.10025(11) 0.66594(11) 0.0522(6) Uani 1 1 d . . . E 2
H99A H 0.5266 1.1321 0.6765 0.078 Uiso 1 1 calc R U . E 2
H99B H 0.4643 1.0767 0.7036 0.078 Uiso 1 1 calc R U . E 2
H99C H 0.4036 1.1221 0.6571 0.078 Uiso 1 1 calc R U . E 2
C100 C 0.26354(11) 0.96844(7) 0.48381(7) 0.0159(3) Uani 1 1 d . . . E 2
H100 H 0.3251 0.9600 0.4783 0.019 Uiso 1 1 calc R U . E 2
C101 C 0.20568(12) 0.85353(7) 0.47988(8) 0.0193(3) Uani 1 1 d . . . E 2
C102 C 0.23958(13) 0.82584(8) 0.53767(9) 0.0224(3) Uani 1 1 d . . . E 2
C103 C 0.24650(14) 0.76150(8) 0.52997(10) 0.0275(4) Uani 1 1 d . . . E 2
H103 H 0.2682 0.7409 0.5681 0.033 Uiso 1 1 calc R U . E 2
C104 C 0.22216(14) 0.72758(8) 0.46762(10) 0.0310(4) Uani 1 1 d . . . E 2
H104 H 0.2284 0.6841 0.4634 0.037 Uiso 1 1 calc R U . E 2
C105 C 0.18872(15) 0.75597(9) 0.41100(10) 0.0302(4) Uani 1 1 d . . . E 2
H105 H 0.1726 0.7319 0.3685 0.036 Uiso 1 1 calc R U . E 2
C106 C 0.17856(13) 0.81986(8) 0.41602(9) 0.0242(3) Uani 1 1 d . . . E 2
C107 C 0.13309(15) 0.85106(9) 0.35541(9) 0.0316(4) Uani 1 1 d . . . E 2
H107 H 0.1656 0.8980 0.3664 0.038 Uiso 1 1 calc R U . E 2
C108 C 0.01623(17) 0.84371(11) 0.34062(11) 0.0416(5) Uani 1 1 d . . . E 2
H10A H -0.0177 0.7980 0.3294 0.062 Uiso 1 1 calc R U . E 2
H10B H -0.0125 0.8661 0.3031 0.062 Uiso 1 1 calc R U . E 2
H10C H 0.0042 0.8623 0.3799 0.062 Uiso 1 1 calc R U . E 2
C109 C 0.1543(2) 0.82465(13) 0.29404(11) 0.0490(6) Uani 1 1 d . . . E 2
H10D H 0.2291 0.8289 0.3046 0.073 Uiso 1 1 calc R U . E 2
H10E H 0.1279 0.8489 0.2578 0.073 Uiso 1 1 calc R U . E 2
H10F H 0.1195 0.7792 0.2804 0.073 Uiso 1 1 calc R U . E 2
C110 C 0.27043(14) 0.86369(9) 0.60663(9) 0.0277(4) Uani 1 1 d . . . E 2
H110 H 0.2589 0.9081 0.6013 0.033 Uiso 1 1 calc R U . E 2
C111 C 0.20458(19) 0.83428(13) 0.64595(12) 0.0492(6) Uani 1 1 d . . . E 2
H11M H 0.1314 0.8329 0.6218 0.074 Uiso 1 1 calc R U . E 2
H11N H 0.2258 0.8605 0.6896 0.074 Uiso 1 1 calc R U . E 2
H11O H 0.2143 0.7906 0.6517 0.074 Uiso 1 1 calc R U . E 2
C112 C 0.38476(17) 0.86917(13) 0.64491(11) 0.0482(6) Uani 1 1 d . . . E 2
H11D H 0.3971 0.8265 0.6538 0.072 Uiso 1 1 calc R U . E 2
H11E H 0.4048 0.8977 0.6871 0.072 Uiso 1 1 calc R U . E 2
H11F H 0.4260 0.8868 0.6186 0.072 Uiso 1 1 calc R U . E 2
C113 C 0.06863(13) 1.15899(8) 0.50301(9) 0.0242(3) Uani 1 1 d . . . E 2
C114 C 0.05666(14) 1.22730(8) 0.51263(11) 0.0306(4) Uani 1 1 d . . . E 2
H11J H -0.0170 1.2278 0.5016 0.046 Uiso 1 1 calc R U . E 2
H11K H 0.0849 1.2519 0.4835 0.046 Uiso 1 1 calc R U . E 2
H11L H 0.0943 1.2466 0.5590 0.046 Uiso 1 1 calc R U . E 2
C115 C 0.07021(13) 1.00824(8) 0.61131(9) 0.0238(3) Uani 1 1 d . . . E 2
C116 C 0.1079(2) 1.00067(18) 0.68324(13) 0.0735(10) Uani 1 1 d . . . E 2
H11G H 0.0713 1.0231 0.7067 0.110 Uiso 1 1 calc R U . E 2
H11H H 0.1825 1.0190 0.7026 0.110 Uiso 1 1 calc R U . E 2
H11I H 0.0946 0.9549 0.6876 0.110 Uiso 1 1 calc R U . E 2
N1 N 0.03274(10) 0.52626(6) 0.24279(7) 0.0186(3) Uani 1 1 d . . . C 2
N2 N 0.02009(10) 0.41678(6) 0.21614(7) 0.0195(3) Uani 1 1 d . . . C 2
H2 H 0.0838 0.4236 0.2154 0.023 Uiso 1 1 calc R U . C 2
N3 N 0.52986(10) 0.47476(6) 0.25689(7) 0.0192(3) Uani 1 1 d . . . C 2
N4 N 0.53551(11) 0.58421(6) 0.27529(7) 0.0218(3) Uani 1 1 d . . . C 2
H4A H 0.4695 0.5765 0.2712 0.026 Uiso 1 1 calc R U . C 2
N5 N 0.24634(10) -0.02950(6) 0.00872(6) 0.0161(3) Uani 1 1 d . . . D 2
N6 N 0.30991(10) 0.07956(6) 0.01497(7) 0.0180(3) Uani 1 1 d . . . D 2
H6 H 0.3655 0.0717 0.0077 0.022 Uiso 1 1 calc R U . D 2
N7 N 0.25367(10) 1.02745(6) 0.48796(7) 0.0169(3) Uani 1 1 d . . . E 2
N8 N 0.19352(10) 0.91891(6) 0.48678(7) 0.0187(3) Uani 1 1 d . . . E 2
H8 H 0.1372 0.9263 0.4932 0.022 Uiso 1 1 calc R U . E 2
Zn1 Zn 0.37499(2) 0.44891(2) 0.24167(2) 0.01989(5) Uani 1 1 d . . . C 2
Zn2 Zn 0.18824(2) 0.55098(2) 0.25763(2) 0.02014(5) Uani 1 1 d . . . C 2
Zn3 Zn 0.37496(2) -0.05444(2) -0.00342(2) 0.01750(4) Uani 1 1 d . . . D 2
Zn4 Zn 0.12570(2) 1.05299(2) 0.49973(2) 0.01924(5) Uani 1 1 d . . . E 2
O1 O 0.21591(9) 0.64761(6) 0.28606(7) 0.0305(3) Uani 1 1 d . . . C 2
O2 O 0.34847(10) 0.61242(6) 0.27713(8) 0.0350(3) Uani 1 1 d . . . C 2
O3 O 0.23501(9) 0.50314(6) 0.33220(6) 0.0261(3) Uani 1 1 d . . . C 2
O4 O 0.38730(9) 0.48346(6) 0.33222(6) 0.0261(3) Uani 1 1 d . . . C 2
O5 O 0.21064(10) 0.38967(6) 0.22291(8) 0.0377(3) Uani 1 1 d . . . C 2
O6 O 0.34185(9) 0.35250(6) 0.21440(7) 0.0285(3) Uani 1 1 d . . . C 2
O7 O 0.32741(9) 0.49639(6) 0.16709(6) 0.0268(3) Uani 1 1 d . . . C 2
O8 O 0.17632(9) 0.51888(6) 0.16591(6) 0.0287(3) Uani 1 1 d . . . C 2
O9 O 0.33667(9) -0.15281(6) -0.01026(7) 0.0259(3) Uani 1 1 d . . . D 2
O10 O 0.49520(10) -0.11105(6) -0.00203(7) 0.0299(3) Uani 1 1 d . . . D 2
O11 O 0.36365(9) -0.02478(6) -0.08944(6) 0.0231(2) Uani 1 1 d . . . D 2
O12 O 0.46990(9) -0.00108(6) 0.08198(6) 0.0231(2) Uani 1 1 d . . . D 2
O13 O 0.15695(10) 1.14893(6) 0.50705(7) 0.0296(3) Uani 1 1 d . . . E 2
O14 O -0.00456(12) 1.11298(7) 0.49356(9) 0.0495(4) Uani 1 1 d . . . E 2
O15 O 0.13867(9) 1.02338(6) 0.58588(6) 0.0253(3) Uani 1 1 d . . . E 2
O16 O 0.02522(9) 0.99996(6) 0.41728(7) 0.0318(3) Uani 1 1 d . . . E 2
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'
Zn Zn 0.2839 1.4301 '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'
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
C2 C1 C6 121.70(15) . .
C2 C1 N1 118.54(15) . .
C6 C1 N1 119.72(14) . .
C3 C2 C1 117.81(16) . .
C3 C2 C10 120.82(16) . .
C1 C2 C10 121.34(15) . .
C4 C3 C2 121.44(17) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
C5 C4 C3 119.76(17) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C4 C5 C6 121.47(17) . .
C4 C5 H5 119.3 . .
C6 C5 H5 119.3 . .
C5 C6 C1 117.77(16) . .
C5 C6 C7 119.41(16) . .
C1 C6 C7 122.72(15) . .
C9 C7 C6 113.24(16) . .
C9 C7 C8 111.14(18) . .
C6 C7 C8 110.83(15) . .
C9 C7 H7 107.1 . .
C6 C7 H7 107.1 . .
C8 C7 H7 107.1 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C12B C10 C11 117.9(4) . .
C12B C10 C2 113.7(3) . .
C11 C10 C2 114.30(16) . .
C11 C10 C12A 101.6(5) . .
C2 C10 C12A 107.0(3) . .
C11 C10 H10 111.2 . .
C2 C10 H10 111.2 . .
C12A C10 H10 111.2 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12A H12A 109.5 . .
C10 C12A H12B 109.5 . .
H12A C12A H12B 109.5 . .
C10 C12A H12C 109.5 . .
H12A C12A H12C 109.5 . .
H12B C12A H12C 109.5 . .
C10 C12B H12D 109.5 . .
C10 C12B H12E 109.5 . .
H12D C12B H12E 109.5 . .
C10 C12B H12F 109.5 . .
H12D C12B H12F 109.5 . .
H12E C12B H12F 109.5 . .
N1 C13 N2 124.63(15) . .
N1 C13 H13 117.7 . .
N2 C13 H13 117.7 . .
C15 C14 C19 122.60(15) . .
C15 C14 N2 118.48(15) . .
C19 C14 N2 118.84(15) . .
C16 C15 C14 117.43(17) . .
C16 C15 C23 120.24(17) . .
C14 C15 C23 122.33(15) . .
C17 C16 C15 121.03(17) . .
C17 C16 H16 119.5 . .
C15 C16 H16 119.5 . .
C16 C17 C18 120.78(16) . .
C16 C17 H17 119.6 . .
C18 C17 H17 119.6 . .
C17 C18 C19 120.43(17) . .
C17 C18 H18 119.8 . .
C19 C18 H18 119.8 . .
C18 C19 C14 117.69(17) . .
C18 C19 C20 121.60(16) . .
C14 C19 C20 120.65(15) . .
C19 C20 C21 113.51(17) . .
C19 C20 C22 109.94(17) . .
C21 C20 C22 110.29(18) . .
C19 C20 H20 107.6 . .
C21 C20 H20 107.6 . .
C22 C20 H20 107.6 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C15 C23 C24 111.54(17) . .
C15 C23 C25 111.71(17) . .
C24 C23 C25 110.54(18) . .
C15 C23 H23 107.6 . .
C24 C23 H23 107.6 . .
C25 C23 H23 107.6 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O2 C26 O1 119.71(15) . .
O2 C26 C27 121.14(16) . .
O1 C26 C27 119.13(16) . .
O2 C26 Zn2 65.17(9) . .
O1 C26 Zn2 54.55(8) . .
C27 C26 Zn2 173.31(13) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O3 C28 O4 126.82(17) . .
O3 C28 C29 117.36(18) . .
O4 C28 C29 115.82(18) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O8 C30 O7 126.43(16) . .
O8 C30 C31 117.85(17) . .
O7 C30 C31 115.71(17) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O5 C32 O6 119.82(16) . .
O5 C32 C33 121.11(16) . .
O6 C32 C33 119.08(15) . .
O5 C32 Zn1 66.29(9) . .
O6 C32 Zn1 53.53(8) . .
C33 C32 Zn1 172.60(13) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C35 C34 C39 121.42(15) . .
C35 C34 N3 118.78(15) . .
C39 C34 N3 119.76(15) . .
C36 C35 C34 118.06(17) . .
C36 C35 C43 119.15(17) . .
C34 C35 C43 122.78(15) . .
C37 C36 C35 121.21(18) . .
C37 C36 H36 119.4 . .
C35 C36 H36 119.4 . .
C38 C37 C36 119.77(17) . .
C38 C37 H37 120.1 . .
C36 C37 H37 120.1 . .
C37 C38 C39 121.52(18) . .
C37 C38 H38 119.2 . .
C39 C38 H38 119.2 . .
C38 C39 C34 117.92(17) . .
C38 C39 C40 119.12(16) . .
C34 C39 C40 122.92(15) . .
C41 C40 C39 111.95(16) . .
C41 C40 C42 109.2(2) . .
C39 C40 C42 111.07(17) . .
C41 C40 H40 108.2 . .
C39 C40 H40 108.2 . .
C42 C40 H40 108.2 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C40 C42 H42A 109.5 . .
C40 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C40 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C35 C43 C44 111.45(16) . .
C35 C43 C45 111.57(16) . .
C44 C43 C45 110.25(16) . .
C35 C43 H43 107.8 . .
C44 C43 H43 107.8 . .
C45 C43 H43 107.8 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
N3 C46 N4 124.56(15) . .
N3 C46 H46 117.7 . .
N4 C46 H46 117.7 . .
C52 C47 C48 122.25(16) . .
C52 C47 N4 119.38(15) . .
C48 C47 N4 118.25(16) . .
C49 C48 C47 117.75(17) . .
C49 C48 C56 121.70(17) . .
C47 C48 C56 120.54(16) . .
C50 C49 C48 120.60(18) . .
C50 C49 H49 119.7 . .
C48 C49 H49 119.7 . .
C51 C50 C49 120.61(17) . .
C51 C50 H50 119.7 . .
C49 C50 H50 119.7 . .
C50 C51 C52 121.04(18) . .
C50 C51 H51 119.5 . .
C52 C51 H51 119.5 . .
C51 C52 C47 117.68(17) . .
C51 C52 C53 120.63(17) . .
C47 C52 C53 121.62(16) . .
C52 C53 C54 109.38(19) . .
C52 C53 C55 113.74(18) . .
C54 C53 C55 110.55(18) . .
C52 C53 H53 107.6 . .
C54 C53 H53 107.6 . .
C55 C53 H53 107.6 . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C53 C55 H55A 109.5 . .
C53 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C53 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C48 C56 C57 109.71(16) . .
C48 C56 C58 112.63(18) . .
C57 C56 C58 110.18(18) . .
C48 C56 H56 108.1 . .
C57 C56 H56 108.1 . .
C58 C56 H56 108.1 . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C56 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C56 C58 H58A 109.5 . .
C56 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C56 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C60 C59 C64 121.97(14) . .
C60 C59 N5 118.06(14) . .
C64 C59 N5 119.91(14) . .
C61 C60 C59 117.81(16) . .
C61 C60 C68 120.58(16) . .
C59 C60 C68 121.55(14) . .
C62 C61 C60 121.18(17) . .
C62 C61 H61 119.4 . .
C60 C61 H61 119.4 . .
C61 C62 C63 120.23(16) . .
C61 C62 H62 119.9 . .
C63 C62 H62 119.9 . .
C62 C63 C64 121.15(17) . .
C62 C63 H63 119.4 . .
C64 C63 H63 119.4 . .
C63 C64 C59 117.63(16) . .
C63 C64 C65 119.39(15) . .
C59 C64 C65 122.98(14) . .
C64 C65 C66 111.92(15) . .
C64 C65 C67 111.70(14) . .
C66 C65 C67 108.80(15) . .
C64 C65 H65 108.1 . .
C66 C65 H65 108.1 . .
C67 C65 H65 108.1 . .
C65 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C65 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C65 C67 H67A 109.5 . .
C65 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C65 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C60 C68 C70 110.76(15) . .
C60 C68 C69 113.40(15) . .
C70 C68 C69 110.91(16) . .
C60 C68 H68 107.1 . .
C70 C68 H68 107.1 . .
C69 C68 H68 107.1 . .
C68 C69 H69A 109.5 . .
C68 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C68 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C68 C70 H70A 109.5 . .
C68 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C68 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
N5 C71 N6 124.24(14) . .
N5 C71 H71 117.9 . .
N6 C71 H71 117.9 . .
C73 C72 C77 123.09(16) . .
C73 C72 N6 118.38(15) . .
C77 C72 N6 118.36(15) . .
C72 C73 C74 117.20(18) . .
C72 C73 C81 122.09(16) . .
C74 C73 C81 120.69(17) . .
C75 C74 C73 120.87(19) . .
C75 C74 H74 119.6 . .
C73 C74 H74 119.6 . .
C74 C75 C76 120.74(17) . .
C74 C75 H75 119.6 . .
C76 C75 H75 119.6 . .
C75 C76 C77 120.90(19) . .
C75 C76 H76 119.5 . .
C77 C76 H76 119.5 . .
C76 C77 C72 117.18(18) . .
C76 C77 C78 122.12(17) . .
C72 C77 C78 120.69(15) . .
C77 C78 C79 114.12(18) . .
C77 C78 C80 110.84(17) . .
C79 C78 C80 109.98(18) . .
C77 C78 H78 107.2 . .
C79 C78 H78 107.2 . .
C80 C78 H78 107.2 . .
C78 C79 H79A 109.5 . .
C78 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C78 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C78 C80 H80A 109.5 . .
C78 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C78 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C73 C81 C83 111.47(17) . .
C73 C81 C82 111.89(17) . .
C83 C81 C82 110.60(18) . .
C73 C81 H81 107.6 . .
C83 C81 H81 107.6 . .
C82 C81 H81 107.6 . .
C81 C82 H82A 109.5 . .
C81 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C81 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C81 C83 H83A 109.5 . .
C81 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C81 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
O10 C84 O9 119.77(15) . .
O10 C84 C85 120.95(15) . .
O9 C84 C85 119.29(15) . .
O10 C84 Zn3 63.88(9) . .
O9 C84 Zn3 55.89(8) . .
C85 C84 Zn3 175.16(12) . .
C84 C85 H85A 109.5 . .
C84 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
C84 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
O12 C86 O11 125.90(15) . 2_655
O12 C86 C87 117.11(16) . .
O11 C86 C87 117.00(15) 2_655 .
C86 C87 H87A 109.5 . .
C86 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
C86 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
C93 C88 C89 121.83(15) . .
C93 C88 N7 118.41(14) . .
C89 C88 N7 119.74(14) . .
C90 C89 C88 117.64(16) . .
C90 C89 C97 119.06(15) . .
C88 C89 C97 123.26(14) . .
C91 C90 C89 121.37(17) . .
C91 C90 H90 119.3 . .
C89 C90 H90 119.3 . .
C92 C91 C90 120.06(16) . .
C92 C91 H91 120.0 . .
C90 C91 H91 120.0 . .
C91 C92 C93 121.14(17) . .
C91 C92 H92 119.4 . .
C93 C92 H92 119.4 . .
C92 C93 C88 117.95(16) . .
C92 C93 C94 120.68(16) . .
C88 C93 C94 121.34(15) . .
C93 C94 C95 111.07(15) . .
C93 C94 C96 112.40(16) . .
C95 C94 C96 110.88(17) . .
C93 C94 H94 107.4 . .
C95 C94 H94 107.4 . .
C96 C94 H94 107.4 . .
C94 C95 H95A 109.5 . .
C94 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
C94 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
C94 C96 H96A 109.5 . .
C94 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
C94 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
C89 C97 C98 111.61(15) . .
C89 C97 C99 111.06(15) . .
C98 C97 C99 109.45(18) . .
C89 C97 H97 108.2 . .
C98 C97 H97 108.2 . .
C99 C97 H97 108.2 . .
C97 C98 H98A 109.5 . .
C97 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
C97 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
C97 C99 H99A 109.5 . .
C97 C99 H99B 109.5 . .
H99A C99 H99B 109.5 . .
C97 C99 H99C 109.5 . .
H99A C99 H99C 109.5 . .
H99B C99 H99C 109.5 . .
N7 C100 N8 124.43(14) . .
N7 C100 H100 117.8 . .
N8 C100 H100 117.8 . .
C102 C101 C106 123.15(15) . .
C102 C101 N8 118.01(15) . .
C106 C101 N8 118.76(15) . .
C103 C102 C101 117.30(16) . .
C103 C102 C110 120.43(16) . .
C101 C102 C110 122.25(15) . .
C104 C103 C102 120.70(17) . .
C104 C103 H103 119.7 . .
C102 C103 H103 119.7 . .
C103 C104 C105 121.04(17) . .
C103 C104 H104 119.5 . .
C105 C104 H104 119.5 . .
C104 C105 C106 120.42(17) . .
C104 C105 H105 119.8 . .
C106 C105 H105 119.8 . .
C105 C106 C101 117.36(16) . .
C105 C106 C107 122.22(16) . .
C101 C106 C107 120.29(15) . .
C106 C107 C109 113.37(17) . .
C106 C107 C108 109.41(16) . .
C109 C107 C108 110.55(17) . .
C106 C107 H107 107.8 . .
C109 C107 H107 107.8 . .
C108 C107 H107 107.8 . .
C107 C108 H10A 109.5 . .
C107 C108 H10B 109.5 . .
H10A C108 H10B 109.5 . .
C107 C108 H10C 109.5 . .
H10A C108 H10C 109.5 . .
H10B C108 H10C 109.5 . .
C107 C109 H10D 109.5 . .
C107 C109 H10E 109.5 . .
H10D C109 H10E 109.5 . .
C107 C109 H10F 109.5 . .
H10D C109 H10F 109.5 . .
H10E C109 H10F 109.5 . .
C112 C110 C102 110.77(16) . .
C112 C110 C111 110.25(18) . .
C102 C110 C111 112.03(16) . .
C112 C110 H110 107.9 . .
C102 C110 H110 107.9 . .
C111 C110 H110 107.9 . .
C110 C111 H11M 109.5 . .
C110 C111 H11N 109.5 . .
H11M C111 H11N 109.5 . .
C110 C111 H11O 109.5 . .
H11M C111 H11O 109.5 . .
H11N C111 H11O 109.5 . .
C110 C112 H11D 109.5 . .
C110 C112 H11E 109.5 . .
H11D C112 H11E 109.5 . .
C110 C112 H11F 109.5 . .
H11D C112 H11F 109.5 . .
H11E C112 H11F 109.5 . .
O14 C113 O13 119.68(16) . .
O14 C113 C114 121.58(16) . .
O13 C113 C114 118.70(15) . .
O14 C113 Zn4 68.60(10) . .
O13 C113 Zn4 51.14(8) . .
C114 C113 Zn4 168.83(13) . .
C113 C114 H11J 109.5 . .
C113 C114 H11K 109.5 . .
H11J C114 H11K 109.5 . .
C113 C114 H11L 109.5 . .
H11J C114 H11L 109.5 . .
H11K C114 H11L 109.5 . .
O16 C115 O15 126.23(17) 2_576 .
O16 C115 C116 117.60(19) 2_576 .
O15 C115 C116 116.16(18) . .
C115 C116 H11G 109.5 . .
C115 C116 H11H 109.5 . .
H11G C116 H11H 109.5 . .
C115 C116 H11I 109.5 . .
H11G C116 H11I 109.5 . .
H11H C116 H11I 109.5 . .
C13 N1 C1 116.36(13) . .
C13 N1 Zn2 122.54(11) . .
C1 N1 Zn2 120.78(10) . .
C13 N2 C14 122.58(13) . .
C13 N2 H2 118.7 . .
C14 N2 H2 118.7 . .
C46 N3 C34 116.26(13) . .
C46 N3 Zn1 121.94(11) . .
C34 N3 Zn1 121.53(10) . .
C46 N4 C47 123.40(14) . .
C46 N4 H4A 118.3 . .
C47 N4 H4A 118.3 . .
C71 N5 C59 117.23(13) . .
C71 N5 Zn3 121.85(10) . .
C59 N5 Zn3 120.84(10) . .
C71 N6 C72 123.89(13) . .
C71 N6 H6 118.1 . .
C72 N6 H6 118.1 . .
C100 N7 C88 116.59(13) . .
C100 N7 Zn4 122.23(11) . .
C88 N7 Zn4 121.01(10) . .
C100 N8 C101 122.90(13) . .
C100 N8 H8 118.5 . .
C101 N8 H8 118.5 . .
O7 Zn1 O4 120.90(5) . .
O7 Zn1 O6 113.51(6) . .
O4 Zn1 O6 119.21(5) . .
O7 Zn1 N3 97.12(5) . .
O4 Zn1 N3 95.17(5) . .
O6 Zn1 N3 103.31(5) . .
O7 Zn1 O5 93.14(5) . .
O4 Zn1 O5 91.21(5) . .
O6 Zn1 O5 59.90(5) . .
N3 Zn1 O5 162.91(5) . .
O7 Zn1 C32 105.03(6) . .
O4 Zn1 C32 106.97(6) . .
O6 Zn1 C32 30.26(5) . .
N3 Zn1 C32 133.50(5) . .
O5 Zn1 C32 29.65(5) . .
O3 Zn2 O8 122.45(5) . .
O3 Zn2 O1 113.43(6) . .
O8 Zn2 O1 118.81(6) . .
O3 Zn2 N1 97.05(5) . .
O8 Zn2 N1 95.97(5) . .
O1 Zn2 N1 100.22(5) . .
O3 Zn2 O2 94.25(5) . .
O8 Zn2 O2 91.50(5) . .
O1 Zn2 O2 60.32(5) . .
N1 Zn2 O2 160.27(5) . .
O3 Zn2 C26 106.09(6) . .
O8 Zn2 C26 106.69(6) . .
O1 Zn2 C26 30.36(5) . .
N1 Zn2 C26 130.49(5) . .
O2 Zn2 C26 29.96(5) . .
O11 Zn3 O12 121.26(5) . .
O11 Zn3 N5 99.01(5) . .
O12 Zn3 N5 92.84(5) . .
O11 Zn3 O9 113.30(5) . .
O12 Zn3 O9 120.31(5) . .
N5 Zn3 O9 101.18(5) . .
O11 Zn3 O10 96.42(5) . .
O12 Zn3 O10 89.87(5) . .
N5 Zn3 O10 160.07(5) . .
O9 Zn3 O10 60.83(4) . .
O11 Zn3 C84 107.01(5) . .
O12 Zn3 C84 106.90(5) . .
N5 Zn3 C84 131.26(5) . .
O9 Zn3 C84 30.56(5) . .
O10 Zn3 C84 30.27(5) . .
O15 Zn4 O16 119.63(6) . .
O15 Zn4 O13 112.51(5) . .
O16 Zn4 O13 120.22(6) . .
O15 Zn4 N7 98.02(5) . .
O16 Zn4 N7 95.77(5) . .
O13 Zn4 N7 104.19(5) . .
O15 Zn4 O14 99.07(6) . .
O16 Zn4 O14 85.69(6) . .
O13 Zn4 O14 58.35(5) . .
N7 Zn4 O14 159.39(5) . .
O15 Zn4 C113 107.14(5) . .
O16 Zn4 C113 104.67(6) . .
O13 Zn4 C113 29.49(5) . .
N7 Zn4 C113 133.08(5) . .
O14 Zn4 C113 28.88(5) . .
C26 O1 Zn2 95.08(10) . .
C26 O2 Zn2 84.87(10) . .
C28 O3 Zn2 130.03(12) . .
C28 O4 Zn1 132.99(12) . .
C32 O5 Zn1 84.06(10) . .
C32 O6 Zn1 96.21(10) . .
C30 O7 Zn1 131.16(11) . .
C30 O8 Zn2 133.84(12) . .
C84 O9 Zn3 93.55(10) . .
C84 O10 Zn3 85.85(10) . .
C86 O11 Zn3 127.75(11) 2_655 .
C86 O12 Zn3 136.03(11) . .
C113 O13 Zn4 99.37(11) . .
C113 O14 Zn4 82.52(11) . .
C115 O15 Zn4 129.21(11) . .
C115 O16 Zn4 134.41(12) 2_576 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.403(2) .
C1 C6 1.404(2) .
C1 N1 1.4379(19) .
C2 C3 1.394(2) .
C2 C10 1.515(3) .
C3 C4 1.384(3) .
C3 H3 0.9500 .
C4 C5 1.375(3) .
C4 H4 0.9500 .
C5 C6 1.398(2) .
C5 H5 0.9500 .
C6 C7 1.524(2) .
C7 C9 1.522(3) .
C7 C8 1.530(3) .
C7 H7 1.0000 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C12B 1.492(6) .
C10 C11 1.509(3) .
C10 C12A 1.596(8) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12A H12A 0.9800 .
C12A H12B 0.9800 .
C12A H12C 0.9800 .
C12B H12D 0.9800 .
C12B H12E 0.9800 .
C12B H12F 0.9800 .
C13 N1 1.298(2) .
C13 N2 1.330(2) .
C13 H13 0.9500 .
C14 C15 1.399(2) .
C14 C19 1.402(2) .
C14 N2 1.438(2) .
C15 C16 1.397(2) .
C15 C23 1.518(3) .
C16 C17 1.377(3) .
C16 H16 0.9500 .
C17 C18 1.386(3) .
C17 H17 0.9500 .
C18 C19 1.397(2) .
C18 H18 0.9500 .
C19 C20 1.519(3) .
C20 C21 1.528(3) .
C20 C22 1.531(3) .
C20 H20 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.524(3) .
C23 C25 1.527(3) .
C23 H23 1.0000 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 O2 1.250(2) .
C26 O1 1.265(2) .
C26 C27 1.502(2) .
C26 Zn2 2.4930(17) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 O3 1.250(2) .
C28 O4 1.255(2) .
C28 C29 1.495(3) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 O8 1.252(2) .
C30 O7 1.255(2) .
C30 C31 1.500(3) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 O5 1.245(2) .
C32 O6 1.269(2) .
C32 C33 1.506(2) .
C32 Zn1 2.5040(17) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.404(2) .
C34 C39 1.405(2) .
C34 N3 1.4419(19) .
C35 C36 1.397(2) .
C35 C43 1.520(3) .
C36 C37 1.387(3) .
C36 H36 0.9500 .
C37 C38 1.374(3) .
C37 H37 0.9500 .
C38 C39 1.399(2) .
C38 H38 0.9500 .
C39 C40 1.520(3) .
C40 C41 1.520(3) .
C40 C42 1.526(3) .
C40 H40 1.0000 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.533(3) .
C43 C45 1.536(3) .
C43 H43 1.0000 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 N3 1.296(2) .
C46 N4 1.332(2) .
C46 H46 0.9500 .
C47 C52 1.397(3) .
C47 C48 1.401(2) .
C47 N4 1.437(2) .
C48 C49 1.396(3) .
C48 C56 1.521(3) .
C49 C50 1.382(3) .
C49 H49 0.9500 .
C50 C51 1.374(3) .
C50 H50 0.9500 .
C51 C52 1.394(2) .
C51 H51 0.9500 .
C52 C53 1.520(3) .
C53 C54 1.526(3) .
C53 C55 1.528(3) .
C53 H53 1.0000 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 C57 1.527(3) .
C56 C58 1.537(3) .
C56 H56 1.0000 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 C60 1.403(2) .
C59 C64 1.405(2) .
C59 N5 1.4408(19) .
C60 C61 1.397(2) .
C60 C68 1.518(2) .
C61 C62 1.379(3) .
C61 H61 0.9500 .
C62 C63 1.381(3) .
C62 H62 0.9500 .
C63 C64 1.399(2) .
C63 H63 0.9500 .
C64 C65 1.518(2) .
C65 C66 1.532(3) .
C65 C67 1.535(2) .
C65 H65 1.0000 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 C70 1.530(3) .
C68 C69 1.530(2) .
C68 H68 1.0000 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 N5 1.297(2) .
C71 N6 1.3265(19) .
C71 H71 0.9500 .
C72 C73 1.395(2) .
C72 C77 1.405(2) .
C72 N6 1.435(2) .
C73 C74 1.401(3) .
C73 C81 1.519(3) .
C74 C75 1.379(3) .
C74 H74 0.9500 .
C75 C76 1.383(3) .
C75 H75 0.9500 .
C76 C77 1.395(2) .
C76 H76 0.9500 .
C77 C78 1.514(3) .
C78 C79 1.522(3) .
C78 C80 1.527(3) .
C78 H78 1.0000 .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 C83 1.525(3) .
C81 C82 1.526(3) .
C81 H81 1.0000 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C84 O10 1.254(2) .
C84 O9 1.263(2) .
C84 C85 1.507(2) .
C84 Zn3 2.4802(16) .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
C86 O12 1.255(2) .
C86 O11 1.260(2) 2_655
C86 C87 1.498(2) .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
C88 C93 1.401(2) .
C88 C89 1.406(2) .
C88 N7 1.4423(19) .
C89 C90 1.395(2) .
C89 C97 1.520(2) .
C90 C91 1.380(3) .
C90 H90 0.9500 .
C91 C92 1.380(3) .
C91 H91 0.9500 .
C92 C93 1.395(2) .
C92 H92 0.9500 .
C93 C94 1.520(2) .
C94 C95 1.526(3) .
C94 C96 1.528(2) .
C94 H94 1.0000 .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 H95C 0.9800 .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
C97 C98 1.525(3) .
C97 C99 1.525(3) .
C97 H97 1.0000 .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C98 H98C 0.9800 .
C99 H99A 0.9800 .
C99 H99B 0.9800 .
C99 H99C 0.9800 .
C100 N7 1.293(2) .
C100 N8 1.3273(19) .
C100 H100 0.9500 .
C101 C102 1.399(2) .
C101 C106 1.399(2) .
C101 N8 1.440(2) .
C102 C103 1.397(2) .
C102 C110 1.521(2) .
C103 C104 1.380(3) .
C103 H103 0.9500 .
C104 C105 1.386(3) .
C104 H104 0.9500 .
C105 C106 1.398(2) .
C105 H105 0.9500 .
C106 C107 1.518(3) .
C107 C109 1.530(3) .
C107 C108 1.534(3) .
C107 H107 1.0000 .
C108 H10A 0.9800 .
C108 H10B 0.9800 .
C108 H10C 0.9800 .
C109 H10D 0.9800 .
C109 H10E 0.9800 .
C109 H10F 0.9800 .
C110 C112 1.520(3) .
C110 C111 1.527(3) .
C110 H110 1.0000 .
C111 H11M 0.9800 .
C111 H11N 0.9800 .
C111 H11O 0.9800 .
C112 H11D 0.9800 .
C112 H11E 0.9800 .
C112 H11F 0.9800 .
C113 O14 1.236(2) .
C113 O13 1.266(2) .
C113 C114 1.506(2) .
C113 Zn4 2.5373(17) .
C114 H11J 0.9800 .
C114 H11K 0.9800 .
C114 H11L 0.9800 .
C115 O16 1.247(2) 2_576
C115 O15 1.253(2) .
C115 C116 1.497(3) .
C116 H11G 0.9800 .
C116 H11H 0.9800 .
C116 H11I 0.9800 .
N1 Zn2 2.0515(13) .
N2 H2 0.8800 .
N3 Zn1 2.0429(13) .
N4 H4A 0.8800 .
N5 Zn3 2.0487(13) .
N6 H6 0.8800 .
N7 Zn4 2.0422(13) .
N8 H8 0.8800 .
Zn1 O7 1.9642(12) .
Zn1 O4 1.9687(12) .
Zn1 O6 2.0255(12) .
Zn1 O5 2.3050(13) .
Zn2 O3 1.9670(12) .
Zn2 O8 1.9800(13) .
Zn2 O1 2.0389(12) .
Zn2 O2 2.2717(13) .
Zn3 O11 1.9698(12) .
Zn3 O12 1.9974(12) .
Zn3 O9 2.0574(12) .
Zn3 O10 2.2327(12) .
Zn4 O15 1.9685(12) .
Zn4 O16 1.9767(13) .
Zn4 O13 2.0026(12) .
Zn4 O14 2.3827(15) .
O11 C86 1.260(2) 2_655
O16 C115 1.247(2) 2_576
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
_geom_hbond_site_symmetry_A
N2 H2 O5 0.88 2.00 2.7833(18) 148.3 .
N4 H4A O2 0.88 2.01 2.7941(19) 147.4 .
N6 H6 O10 0.88 2.02 2.7911(18) 145.4 2_655
N6 H6 O12 0.88 2.61 3.1209(18) 118.1 .
N8 H8 O14 0.88 2.01 2.7781(19) 145.5 2_576
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
C6 C1 C2 C3 -2.4(2) .
N1 C1 C2 C3 180.00(15) .
C6 C1 C2 C10 179.69(15) .
N1 C1 C2 C10 2.1(2) .
C1 C2 C3 C4 0.5(3) .
C10 C2 C3 C4 178.48(18) .
C2 C3 C4 C5 1.2(3) .
C3 C4 C5 C6 -1.1(3) .
C4 C5 C6 C1 -0.7(3) .
C4 C5 C6 C7 175.80(17) .
C2 C1 C6 C5 2.4(2) .
N1 C1 C6 C5 -179.97(15) .
C2 C1 C6 C7 -173.89(15) .
N1 C1 C6 C7 3.7(2) .
C5 C6 C7 C9 44.0(2) .
C1 C6 C7 C9 -139.72(18) .
C5 C6 C7 C8 -81.7(2) .
C1 C6 C7 C8 94.6(2) .
C3 C2 C10 C12B -96.6(7) .
C1 C2 C10 C12B 81.3(7) .
C3 C2 C10 C11 42.7(3) .
C1 C2 C10 C11 -139.44(19) .
C3 C2 C10 C12A -69.0(7) .
C1 C2 C10 C12A 108.9(7) .
C19 C14 C15 C16 -1.2(2) .
N2 C14 C15 C16 -178.10(15) .
C19 C14 C15 C23 179.05(16) .
N2 C14 C15 C23 2.2(2) .
C14 C15 C16 C17 -0.6(3) .
C23 C15 C16 C17 179.10(16) .
C15 C16 C17 C18 1.4(3) .
C16 C17 C18 C19 -0.4(3) .
C17 C18 C19 C14 -1.4(3) .
C17 C18 C19 C20 175.84(17) .
C15 C14 C19 C18 2.2(2) .
N2 C14 C19 C18 179.08(15) .
C15 C14 C19 C20 -175.03(16) .
N2 C14 C19 C20 1.8(2) .
C18 C19 C20 C21 25.9(3) .
C14 C19 C20 C21 -156.98(18) .
C18 C19 C20 C22 -98.2(2) .
C14 C19 C20 C22 79.0(2) .
C16 C15 C23 C24 66.7(2) .
C14 C15 C23 C24 -113.6(2) .
C16 C15 C23 C25 -57.5(2) .
C14 C15 C23 C25 122.17(19) .
C39 C34 C35 C36 3.1(3) .
N3 C34 C35 C36 -178.78(15) .
C39 C34 C35 C43 -177.44(16) .
N3 C34 C35 C43 0.7(2) .
C34 C35 C36 C37 -0.6(3) .
C43 C35 C36 C37 179.91(18) .
C35 C36 C37 C38 -1.4(3) .
C36 C37 C38 C39 1.0(3) .
C37 C38 C39 C34 1.4(3) .
C37 C38 C39 C40 -176.64(17) .
C35 C34 C39 C38 -3.5(2) .
N3 C34 C39 C38 178.43(15) .
C35 C34 C39 C40 174.45(16) .
N3 C34 C39 C40 -3.6(2) .
C38 C39 C40 C41 -63.4(2) .
C34 C39 C40 C41 118.7(2) .
C38 C39 C40 C42 59.0(2) .
C34 C39 C40 C42 -118.9(2) .
C36 C35 C43 C44 65.6(2) .
C34 C35 C43 C44 -113.82(19) .
C36 C35 C43 C45 -58.1(2) .
C34 C35 C43 C45 122.46(19) .
C52 C47 C48 C49 -2.6(3) .
N4 C47 C48 C49 -178.71(15) .
C52 C47 C48 C56 177.91(16) .
N4 C47 C48 C56 1.8(2) .
C47 C48 C49 C50 0.4(3) .
C56 C48 C49 C50 179.85(17) .
C48 C49 C50 C51 1.4(3) .
C49 C50 C51 C52 -1.1(3) .
C50 C51 C52 C47 -1.1(3) .
C50 C51 C52 C53 175.85(19) .
C48 C47 C52 C51 3.0(3) .
N4 C47 C52 C51 179.01(16) .
C48 C47 C52 C53 -173.94(17) .
N4 C47 C52 C53 2.1(3) .
C51 C52 C53 C54 -85.6(2) .
C47 C52 C53 C54 91.2(2) .
C51 C52 C53 C55 38.5(3) .
C47 C52 C53 C55 -144.66(19) .
C49 C48 C56 C57 -93.3(2) .
C47 C48 C56 C57 86.2(2) .
C49 C48 C56 C58 29.8(3) .
C47 C48 C56 C58 -150.72(19) .
C64 C59 C60 C61 -1.3(2) .
N5 C59 C60 C61 -178.55(15) .
C64 C59 C60 C68 -178.71(15) .
N5 C59 C60 C68 4.0(2) .
C59 C60 C61 C62 0.0(3) .
C68 C60 C61 C62 177.50(17) .
C60 C61 C62 C63 0.3(3) .
C61 C62 C63 C64 0.6(3) .
C62 C63 C64 C59 -1.7(3) .
C62 C63 C64 C65 177.48(16) .
C60 C59 C64 C63 2.1(2) .
N5 C59 C64 C63 179.34(14) .
C60 C59 C64 C65 -177.10(15) .
N5 C59 C64 C65 0.1(2) .
C63 C64 C65 C66 -50.6(2) .
C59 C64 C65 C66 128.54(17) .
C63 C64 C65 C67 71.6(2) .
C59 C64 C65 C67 -109.19(18) .
C61 C60 C68 C70 -89.7(2) .
C59 C60 C68 C70 87.7(2) .
C61 C60 C68 C69 35.8(2) .
C59 C60 C68 C69 -146.85(17) .
C77 C72 C73 C74 0.9(2) .
N6 C72 C73 C74 176.11(15) .
C77 C72 C73 C81 -177.64(16) .
N6 C72 C73 C81 -2.5(2) .
C72 C73 C74 C75 -0.3(3) .
C81 C73 C74 C75 178.24(17) .
C73 C74 C75 C76 -0.4(3) .
C74 C75 C76 C77 0.5(3) .
C75 C76 C77 C72 0.0(3) .
C75 C76 C77 C78 -178.76(17) .
C73 C72 C77 C76 -0.7(2) .
N6 C72 C77 C76 -175.94(15) .
C73 C72 C77 C78 178.02(16) .
N6 C72 C77 C78 2.8(2) .
C76 C77 C78 C79 -24.5(3) .
C72 C77 C78 C79 156.81(19) .
C76 C77 C78 C80 100.3(2) .
C72 C77 C78 C80 -78.4(2) .
C72 C73 C81 C83 113.5(2) .
C74 C73 C81 C83 -65.0(2) .
C72 C73 C81 C82 -122.0(2) .
C74 C73 C81 C82 59.4(2) .
C93 C88 C89 C90 -1.9(2) .
N7 C88 C89 C90 179.94(14) .
C93 C88 C89 C97 175.81(15) .
N7 C88 C89 C97 -2.3(2) .
C88 C89 C90 C91 1.2(3) .
C97 C89 C90 C91 -176.65(16) .
C89 C90 C91 C92 0.0(3) .
C90 C91 C92 C93 -0.5(3) .
C91 C92 C93 C88 -0.3(3) .
C91 C92 C93 C94 -178.40(17) .
C89 C88 C93 C92 1.5(2) .
N7 C88 C93 C92 179.63(14) .
C89 C88 C93 C94 179.61(15) .
N7 C88 C93 C94 -2.2(2) .
C92 C93 C94 C95 84.8(2) .
C88 C93 C94 C95 -93.24(19) .
C92 C93 C94 C96 -40.0(2) .
C88 C93 C94 C96 141.88(18) .
C90 C89 C97 C98 -58.2(2) .
C88 C89 C97 C98 124.10(19) .
C90 C89 C97 C99 64.3(2) .
C88 C89 C97 C99 -113.5(2) .
C106 C101 C102 C103 0.3(2) .
N8 C101 C102 C103 177.19(14) .
C106 C101 C102 C110 178.93(16) .
N8 C101 C102 C110 -4.2(2) .
C101 C102 C103 C104 1.0(3) .
C110 C102 C103 C104 -177.67(16) .
C102 C103 C104 C105 -1.0(3) .
C103 C104 C105 C106 -0.3(3) .
C104 C105 C106 C101 1.5(3) .
C104 C105 C106 C107 -174.35(17) .
C102 C101 C106 C105 -1.5(2) .
N8 C101 C106 C105 -178.38(15) .
C102 C101 C106 C107 174.39(16) .
N8 C101 C106 C107 -2.5(2) .
C105 C106 C107 C109 -31.4(3) .
C101 C106 C107 C109 152.93(18) .
C105 C106 C107 C108 92.5(2) .
C101 C106 C107 C108 -83.2(2) .
C103 C102 C110 C112 62.9(2) .
C101 C102 C110 C112 -115.7(2) .
C103 C102 C110 C111 -60.7(2) .
C101 C102 C110 C111 120.75(19) .
N2 C13 N1 C1 -176.48(15) .
N2 C13 N1 Zn2 -2.8(2) .
C2 C1 N1 C13 -115.48(17) .
C6 C1 N1 C13 66.9(2) .
C2 C1 N1 Zn2 70.75(17) .
C6 C1 N1 Zn2 -106.91(15) .
N1 C13 N2 C14 173.39(16) .
C15 C14 N2 C13 -93.16(19) .
C19 C14 N2 C13 89.9(2) .
N4 C46 N3 C34 177.42(16) .
N4 C46 N3 Zn1 3.3(2) .
C35 C34 N3 C46 113.75(17) .
C39 C34 N3 C46 -68.1(2) .
C35 C34 N3 Zn1 -72.14(18) .
C39 C34 N3 Zn1 106.00(15) .
N3 C46 N4 C47 179.62(16) .
C52 C47 N4 C46 86.4(2) .
C48 C47 N4 C46 -97.4(2) .
N6 C71 N5 C59 -176.03(14) .
N6 C71 N5 Zn3 0.6(2) .
C60 C59 N5 C71 -115.51(16) .
C64 C59 N5 C71 67.14(19) .
C60 C59 N5 Zn3 67.84(17) .
C64 C59 N5 Zn3 -109.52(14) .
N5 C71 N6 C72 -177.26(15) .
C73 C72 N6 C71 96.26(19) .
C77 C72 N6 C71 -88.32(19) .
N8 C100 N7 C88 175.13(14) .
N8 C100 N7 Zn4 -0.1(2) .
C93 C88 N7 C100 114.72(16) .
C89 C88 N7 C100 -67.10(19) .
C93 C88 N7 Zn4 -69.96(17) .
C89 C88 N7 Zn4 108.22(14) .
N7 C100 N8 C101 177.99(15) .
C102 C101 N8 C100 100.25(18) .
C106 C101 N8 C100 -82.7(2) .
O2 C26 O1 Zn2 -1.2(2) .
C27 C26 O1 Zn2 177.38(17) .
O1 C26 O2 Zn2 1.11(18) .
C27 C26 O2 Zn2 -177.47(19) .
O4 C28 O3 Zn2 -29.4(3) .
C29 C28 O3 Zn2 150.4(2) .
O3 C28 O4 Zn1 -32.9(3) .
C29 C28 O4 Zn1 147.2(2) .
O6 C32 O5 Zn1 0.14(18) .
C33 C32 O5 Zn1 179.76(18) .
O5 C32 O6 Zn1 -0.2(2) .
C33 C32 O6 Zn1 -179.79(16) .
O8 C30 O7 Zn1 33.4(3) .
C31 C30 O7 Zn1 -145.63(16) .
O7 C30 O8 Zn2 25.7(3) .
C31 C30 O8 Zn2 -155.30(16) .
O10 C84 O9 Zn3 0.19(18) .
C85 C84 O9 Zn3 -179.60(15) .
O9 C84 O10 Zn3 -0.18(16) .
C85 C84 O10 Zn3 179.61(16) .
O11 C86 O12 Zn3 44.9(3) 2_655
C87 C86 O12 Zn3 -135.23(16) .
O14 C113 O13 Zn4 -3.2(2) .
C114 C113 O13 Zn4 174.40(14) .
O13 C113 O14 Zn4 2.68(17) .
C114 C113 O14 Zn4 -174.85(17) .
O16 C115 O15 Zn4 11.0(3) 2_576
C116 C115 O15 Zn4 -167.77(18) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139177338
