#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:01:50 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180165 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/61/7106138.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_7106138
loop_
_publ_author_name
'Xiaobing Xi'
'Taiwei Dong'
'Gao Li'
'Yong Cui'
_publ_section_title
;
 Controlled structures of a 1D chiral metallosalen polymer by photo- and
 solvent-induced partial depolymerization
;
_journal_name_full               Chem.Commun.
_journal_page_first              3831
_journal_paper_doi               10.1039/c0cc05128d
_journal_volume                  47
_journal_year                    2011
_chemical_absolute_configuration rm
_chemical_formula_sum            'C86 H100 N8 O6 Zn2'
_chemical_formula_weight         1472.48
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.24(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.428(4)
_cell_length_b                   13.517(3)
_cell_length_c                   17.588(4)
_cell_measurement_reflns_used    7056
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.01
_cell_volume                     4077.3(16)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31370
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_coef       0.0036(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         12720
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0720
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1186P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1859
_refine_ls_wR_factor_ref         0.2292
_reflns_number_gt                7056
_reflns_number_total             12720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc05128d.txt
_cod_data_source_block           2_[ZnL].MeOH
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4077.5(14)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7106138
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.691015(18) 0.68164(2) 0.129031(18) 0.06026(11) Uani 1 1 d . . .
Zn2 Zn 0.803062(17) 0.39459(2) 0.368134(17) 0.05605(10) Uani 1 1 d . . .
O1 O 0.68088(11) 0.62822(15) 0.02390(11) 0.0679(7) Uani 1 1 d . . .
O2 O 0.62078(11) 0.58560(15) 0.16864(12) 0.0725(7) Uani 1 1 d . . .
O3 O 0.81677(11) 0.45914(14) 0.47019(11) 0.0685(7) Uani 1 1 d . . .
O4 O 0.87740(11) 0.48233(15) 0.33011(11) 0.0669(7) Uani 1 1 d . . .
N1 N 0.39305(8) 0.29519(11) -0.11417(9) 0.0769(9) Uani 1 1 d G . .
C1 C 0.43753(10) 0.30602(14) -0.04080(9) 0.0899(12) Uani 1 1 d G . .
H1A H 0.4262 0.2683 0.0001 0.108 Uiso 1 1 calc R . .
C2 C 0.49890(11) 0.37317(18) -0.02851(12) 0.0927(13) Uani 1 1 d G . .
H2A H 0.5287 0.3804 0.0206 0.111 Uiso 1 1 calc R . .
C3 C 0.51578(12) 0.42948(17) -0.08958(16) 0.0653(10) Uani 1 1 d G . .
C4 C 0.47129(13) 0.41865(15) -0.16295(14) 0.0872(12) Uani 1 1 d G . .
H4A H 0.4826 0.4563 -0.2038 0.105 Uiso 1 1 calc R . .
C5 C 0.40992(11) 0.35151(13) -0.17524(9) 0.0989(14) Uani 1 1 d G . .
H5A H 0.3802 0.3443 -0.2243 0.119 Uiso 1 1 calc R . .
C6 C 0.57983(17) 0.5035(2) -0.07000(19) 0.0777(11) Uani 1 1 d . . .
H6A H 0.6001 0.5140 -0.0181 0.093 Uiso 1 1 calc R . .
C7 C 0.60929(17) 0.5548(2) -0.12104(18) 0.0689(10) Uani 1 1 d . . .
H7A H 0.5887 0.5403 -0.1723 0.083 Uiso 1 1 calc R . .
C8 C 0.66951(7) 0.63122(10) -0.10997(8) 0.0588(9) Uani 1 1 d G . .
C9 C 0.70297(10) 0.66629(13) -0.03733(8) 0.0597(9) Uani 1 1 d G . .
C10 C 0.76116(11) 0.73775(15) -0.03021(12) 0.0650(10) Uani 1 1 d G . .
C11 C 0.78591(11) 0.77412(15) -0.09573(16) 0.0810(12) Uani 1 1 d G . .
H11A H 0.8248 0.8219 -0.0910 0.097 Uiso 1 1 calc R . .
C12 C 0.75245(12) 0.73905(15) -0.16836(13) 0.0818(12) Uani 1 1 d G . .
C13 C 0.69425(10) 0.66760(13) -0.17548(9) 0.0629(9) Uani 1 1 d G . .
H13A H 0.6719 0.6441 -0.2241 0.075 Uiso 1 1 calc R . .
C14 C 0.77615(19) 0.7789(2) -0.24426(17) 0.0855(12) Uani 1 1 d D . .
C15 C 0.7583(4) 0.7204(4) -0.3127(2) 0.317(3) Uani 1 1 d D . .
H15A H 0.7766 0.7535 -0.3544 0.476 Uiso 1 1 calc R . .
H15B H 0.7029 0.7111 -0.3258 0.476 Uiso 1 1 calc R . .
H15C H 0.7835 0.6572 -0.3039 0.476 Uiso 1 1 calc R . .
C16 C 0.8647(2) 0.7766(7) -0.2355(3) 0.332(4) Uani 1 1 d D . .
H16A H 0.8799 0.8027 -0.2813 0.498 Uiso 1 1 calc R . .
H16B H 0.8827 0.7097 -0.2277 0.498 Uiso 1 1 calc R . .
H16C H 0.8872 0.8161 -0.1918 0.498 Uiso 1 1 calc R . .
C17 C 0.7618(4) 0.8841(5) -0.2598(4) 0.243 Uani 1 1 d D . .
H17A H 0.7818 0.9025 -0.3053 0.365 Uiso 1 1 calc R . .
H17B H 0.7875 0.9222 -0.2166 0.365 Uiso 1 1 calc R . .
H17C H 0.7068 0.8967 -0.2677 0.365 Uiso 1 1 calc R . .
C18 C 0.80220(17) 0.7796(2) 0.03976(17) 0.0709(10) Uani 1 1 d . . .
H18A H 0.8441 0.8212 0.0370 0.085 Uiso 1 1 calc R . .
C19 C 0.83286(18) 0.8046(2) 0.17845(17) 0.0710(11) Uani 1 1 d . . .
H19A H 0.8028 0.8584 0.1964 0.085 Uiso 1 1 calc R . .
C20 C 0.91117(19) 0.8458(3) 0.17141(19) 0.0940(13) Uani 1 1 d . . .
H20A H 0.9044 0.9030 0.1375 0.113 Uiso 1 1 calc R . .
H20B H 0.9405 0.7964 0.1486 0.113 Uiso 1 1 calc R . .
C21 C 0.9567(2) 0.8761(3) 0.25062(17) 0.0977(13) Uani 1 1 d . . .
H21A H 1.0082 0.8986 0.2449 0.117 Uiso 1 1 calc R . .
H21B H 0.9302 0.9309 0.2705 0.117 Uiso 1 1 calc R . .
C22 C 0.9646(2) 0.7939(3) 0.3066(2) 0.1099(15) Uani 1 1 d . . .
H22A H 0.9904 0.8172 0.3569 0.132 Uiso 1 1 calc R . .
H22B H 0.9962 0.7418 0.2901 0.132 Uiso 1 1 calc R . .
C23 C 0.88446(19) 0.7530(3) 0.31281(19) 0.0954(14) Uani 1 1 d . . .
H23A H 0.8908 0.6965 0.3474 0.115 Uiso 1 1 calc R . .
H23B H 0.8554 0.8032 0.3352 0.115 Uiso 1 1 calc R . .
C24 C 0.83957(17) 0.7227(2) 0.23813(17) 0.0671(10) Uani 1 1 d . . .
H24A H 0.8688 0.6689 0.2191 0.080 Uiso 1 1 calc R . .
C25 C 0.73862(19) 0.6508(2) 0.30111(19) 0.0728(11) Uani 1 1 d . . .
H25A H 0.7748 0.6518 0.3469 0.087 Uiso 1 1 calc R . .
C26 C 0.66086(8) 0.61223(10) 0.30251(8) 0.0702(11) Uani 1 1 d G . .
C27 C 0.60338(9) 0.59057(15) 0.23922(8) 0.0583(9) Uani 1 1 d G . .
C28 C 0.52826(9) 0.56781(17) 0.24995(12) 0.0661(10) Uani 1 1 d G . .
C29 C 0.51062(9) 0.56672(18) 0.32397(14) 0.0733(11) Uani 1 1 d G . .
H29A H 0.4604 0.5515 0.3311 0.088 Uiso 1 1 calc R . .
C30 C 0.56810(11) 0.58839(19) 0.38726(11) 0.0837(12) Uani 1 1 d GD . .
C31 C 0.64321(10) 0.61114(15) 0.37653(8) 0.0762(11) Uani 1 1 d G . .
H31A H 0.6817 0.6256 0.4189 0.091 Uiso 1 1 calc R . .
C32 C 0.5475(2) 0.5883(3) 0.46983(19) 0.1042(15) Uani 1 1 d D . .
C33 C 0.4866(3) 0.6636(5) 0.4802(3) 0.250(3) Uani 1 1 d . . .
H33A H 0.4759 0.6594 0.5318 0.375 Uiso 1 1 calc R . .
H33B H 0.4397 0.6508 0.4438 0.375 Uiso 1 1 calc R . .
H33C H 0.5053 0.7287 0.4715 0.375 Uiso 1 1 calc R . .
C34 C 0.5073(4) 0.4883(5) 0.4860(4) 0.237(4) Uani 1 1 d D . .
H34A H 0.5416 0.4342 0.4809 0.356 Uiso 1 1 calc R . .
H34B H 0.4597 0.4806 0.4496 0.356 Uiso 1 1 calc R . .
H34C H 0.4960 0.4892 0.5375 0.356 Uiso 1 1 calc R . .
C35 C 0.6136(3) 0.5892(5) 0.5324(2) 0.151(2) Uani 1 1 d . . .
H35A H 0.6493 0.5376 0.5245 0.226 Uiso 1 1 calc R . .
H35B H 0.5960 0.5784 0.5805 0.226 Uiso 1 1 calc R . .
H35C H 0.6394 0.6520 0.5338 0.226 Uiso 1 1 calc R . .
C36 C 0.4627(2) 0.5553(2) 0.1879(2) 0.0833(13) Uani 1 1 d . . .
H36A H 0.4168 0.5368 0.2041 0.100 Uiso 1 1 calc R . .
C37 C 0.45575(19) 0.5655(3) 0.11171(17) 0.0829(13) Uani 1 1 d . . .
H37A H 0.5005 0.5764 0.0909 0.099 Uiso 1 1 calc R . .
C38 C 0.37899(9) 0.56007(14) 0.05813(9) 0.0869(13) Uani 1 1 d G . .
C39 C 0.30749(10) 0.53068(17) 0.07511(9) 0.1004(15) Uani 1 1 d G . .
H39A H 0.3032 0.5145 0.1256 0.120 Uiso 1 1 calc R . .
C40 C 0.24245(10) 0.5255(2) 0.01667(10) 0.1187(17) Uani 1 1 d G . .
H40A H 0.1946 0.5058 0.0280 0.142 Uiso 1 1 calc R . .
N4 N 0.24891(10) 0.5497(2) -0.05874(9) 0.1121(14) Uani 1 1 d G . .
C41 C 0.32041(10) 0.57908(19) -0.07572(9) 0.1156(16) Uani 1 1 d G . .
H41A H 0.3247 0.5953 -0.1262 0.139 Uiso 1 1 calc R . .
C42 C 0.38545(10) 0.58427(16) -0.01728(9) 0.1211(18) Uani 1 1 d G . .
H42A H 0.4333 0.6039 -0.0286 0.145 Uiso 1 1 calc R . .
C48 C 0.93056(18) 0.5720(2) 0.56784(17) 0.0739(11) Uani 1 1 d . . .
H48A H 0.9090 0.5611 0.5163 0.089 Uiso 1 1 calc R . .
N5 N 1.12010(8) 0.77727(11) 0.60816(8) 0.0653(8) Uani 1 1 d G . .
C43 C 1.09977(11) 0.72468(14) 0.66953(9) 0.0840(12) Uani 1 1 d G . .
H43A H 1.1277 0.7338 0.7192 0.101 Uiso 1 1 calc R . .
C44 C 1.03777(13) 0.65851(16) 0.65660(13) 0.0850(12) Uani 1 1 d G . .
H44A H 1.0242 0.6233 0.6977 0.102 Uiso 1 1 calc R . .
C45 C 0.99609(12) 0.64494(17) 0.58229(16) 0.0793(12) Uani 1 1 d G . .
C46 C 1.01642(12) 0.69753(18) 0.52091(12) 0.0980(13) Uani 1 1 d G . .
H46A H 0.9885 0.6885 0.4712 0.118 Uiso 1 1 calc R . .
C47 C 1.07842(10) 0.76370(14) 0.53384(8) 0.1035(15) Uani 1 1 d G . .
H47A H 1.0920 0.7989 0.4928 0.124 Uiso 1 1 calc R . .
C49 C 0.89947(17) 0.5213(2) 0.61855(17) 0.0635(10) Uani 1 1 d . . .
H49A H 0.9215 0.5329 0.6699 0.076 Uiso 1 1 calc R . .
C50 C 0.83558(8) 0.44945(10) 0.60677(8) 0.0632(10) Uani 1 1 d G . .
C51 C 0.79394(9) 0.42140(13) 0.53515(8) 0.0541(8) Uani 1 1 d G . .
C52 C 0.73343(10) 0.35347(15) 0.53070(11) 0.0615(9) Uani 1 1 d G . .
C53 C 0.71455(11) 0.31360(15) 0.59786(13) 0.0655(10) Uani 1 1 d G . .
H53A H 0.6741 0.2681 0.5949 0.079 Uiso 1 1 calc R . .
C54 C 0.75618(12) 0.34165(15) 0.66947(11) 0.0715(11) Uani 1 1 d GD . .
C55 C 0.81670(10) 0.40958(13) 0.67393(8) 0.0686(10) Uani 1 1 d G . .
H55A H 0.8446 0.4283 0.7218 0.082 Uiso 1 1 calc R . .
C56 C 0.7296(3) 0.2962(3) 0.74305(19) 0.1451(19) Uani 1 1 d DU . .
C57 C 0.6914(3) 0.1997(4) 0.7273(2) 0.289(2) Uani 1 1 d D . .
H57A H 0.6798 0.1727 0.7744 0.433 Uiso 1 1 calc R . .
H57B H 0.7255 0.1556 0.7064 0.433 Uiso 1 1 calc R . .
H57C H 0.6439 0.2078 0.6907 0.433 Uiso 1 1 calc R . .
C58 C 0.7292(4) 0.3764(5) 0.8049(3) 0.213 Uani 1 1 d D . .
H58A H 0.7168 0.3469 0.8508 0.320 Uiso 1 1 calc R . .
H58B H 0.6909 0.4256 0.7859 0.320 Uiso 1 1 calc R . .
H58C H 0.7797 0.4067 0.8165 0.320 Uiso 1 1 calc R . .
C59 C 0.8090(3) 0.2540(5) 0.7945(3) 0.204(3) Uani 1 1 d DU . .
H59A H 0.7974 0.2249 0.8409 0.306 Uiso 1 1 calc R . .
H59B H 0.8454 0.3073 0.8076 0.306 Uiso 1 1 calc R . .
H59C H 0.8312 0.2049 0.7655 0.306 Uiso 1 1 calc R . .
C60 C 0.68276(16) 0.3291(2) 0.45651(17) 0.0669(10) Uani 1 1 d . . .
H60A H 0.6368 0.2958 0.4598 0.080 Uiso 1 1 calc R . .
C61 C 0.63340(17) 0.3376(2) 0.31985(18) 0.0765(11) Uani 1 1 d . . .
H61A H 0.6106 0.4033 0.3082 0.092 Uiso 1 1 calc R . .
C62 C 0.56687(18) 0.2684(3) 0.32673(19) 0.0960(13) Uani 1 1 d D . .
H62A H 0.5409 0.2901 0.3682 0.115 Uiso 1 1 calc R . .
H62B H 0.5867 0.2020 0.3386 0.115 Uiso 1 1 calc R . .
C63 C 0.5081(2) 0.2681(3) 0.2487(2) 0.1100(16) Uani 1 1 d D . .
H63A H 0.4666 0.2212 0.2519 0.132 Uiso 1 1 calc R . .
H63B H 0.4849 0.3332 0.2397 0.132 Uiso 1 1 calc R . .
C64 C 0.5483(2) 0.2401(3) 0.1806(2) 0.0974(14) Uani 1 1 d . . .
H64A H 0.5685 0.1731 0.1876 0.117 Uiso 1 1 calc R . .
H64B H 0.5106 0.2421 0.1329 0.117 Uiso 1 1 calc R . .
C65 C 0.61547(18) 0.3119(3) 0.17529(17) 0.0769(11) Uani 1 1 d . . .
H65A H 0.5953 0.3785 0.1657 0.092 Uiso 1 1 calc R . .
H65B H 0.6412 0.2930 0.1329 0.092 Uiso 1 1 calc R . .
C66 C 0.67399(16) 0.3088(2) 0.25182(16) 0.0635(10) Uani 1 1 d . . .
H66A H 0.6925 0.2405 0.2601 0.076 Uiso 1 1 calc R . .
C67 C 0.76371(16) 0.4092(2) 0.19755(17) 0.0655(10) Uani 1 1 d . . .
H67A H 0.7277 0.4030 0.1520 0.079 Uiso 1 1 calc R . .
C68 C 0.83769(8) 0.45896(10) 0.19096(8) 0.0572(9) Uani 1 1 d G . .
C69 C 0.89335(9) 0.48018(14) 0.25583(9) 0.0678(11) Uani 1 1 d G . .
C70 C 0.96695(9) 0.51295(17) 0.24730(13) 0.0719(11) Uani 1 1 d G . .
C71 C 0.98487(9) 0.52450(18) 0.17390(15) 0.0816(12) Uani 1 1 d G . .
H71A H 1.0341 0.5464 0.1682 0.098 Uiso 1 1 calc R . .
C72 C 0.92920(11) 0.50328(18) 0.10903(12) 0.0675(10) Uani 1 1 d G . .
C73 C 0.85561(10) 0.47051(15) 0.11755(8) 0.0678(11) Uani 1 1 d G . .
H73A H 0.8184 0.4563 0.0741 0.081 Uiso 1 1 calc R . .
C74 C 0.9508(2) 0.5145(3) 0.0275(2) 0.0917(14) Uani 1 1 d D . .
C75 C 1.0168(2) 0.4497(4) 0.0214(2) 0.1435(19) Uani 1 1 d . . .
H75A H 1.0580 0.4611 0.0646 0.215 Uiso 1 1 calc R . .
H75B H 1.0352 0.4637 -0.0257 0.215 Uiso 1 1 calc R . .
H75C H 1.0004 0.3819 0.0214 0.215 Uiso 1 1 calc R . .
C76 C 0.9767(3) 0.6190(3) 0.0170(3) 0.138(2) Uani 1 1 d D . .
H76A H 1.0215 0.6337 0.0556 0.208 Uiso 1 1 calc R . .
H76B H 0.9352 0.6638 0.0222 0.208 Uiso 1 1 calc R . .
H76C H 0.9900 0.6261 -0.0334 0.208 Uiso 1 1 calc R . .
C77 C 0.8838(3) 0.4945(5) -0.0403(2) 0.142(2) Uani 1 1 d . . .
H77A H 0.8652 0.4281 -0.0367 0.214 Uiso 1 1 calc R . .
H77B H 0.9023 0.5025 -0.0882 0.214 Uiso 1 1 calc R . .
H77C H 0.8421 0.5402 -0.0383 0.214 Uiso 1 1 calc R . .
C78 C 1.03507(18) 0.5225(3) 0.31184(18) 0.0793(12) Uani 1 1 d . . .
H78A H 1.0785 0.5526 0.2980 0.095 Uiso 1 1 calc R . .
C79 C 1.0438(2) 0.4968(4) 0.3818(2) 0.1170(18) Uani 1 1 d . . .
H79A H 1.0003 0.4695 0.3976 0.140 Uiso 1 1 calc R . .
C80 C 1.11641(12) 0.5047(2) 0.44307(14) 0.146(2) Uani 1 1 d G . .
C81 C 1.17315(15) 0.5725(3) 0.4313(2) 0.1147(18) Uani 1 1 d G . .
H81A H 1.1632 0.6169 0.3904 0.138 Uiso 1 1 calc R . .
C82 C 1.24484(15) 0.5739(4) 0.4808(2) 0.209(4) Uani 1 1 d G . .
H82A H 1.2828 0.6192 0.4729 0.250 Uiso 1 1 calc R . .
N8 N 1.25978(12) 0.5075(5) 0.54201(16) 0.274(3) Uani 1 1 d G . .
C83 C 1.20304(16) 0.4397(4) 0.5538(2) 0.417(5) Uani 1 1 d G . .
H83A H 1.2130 0.3953 0.5947 0.501 Uiso 1 1 calc R . .
C84 C 1.13135(15) 0.4384(3) 0.5043(2) 0.427(3) Uani 1 1 d G . .
H84A H 1.0934 0.3930 0.5121 0.513 Uiso 1 1 calc R . .
N2 N 0.78432(14) 0.7628(2) 0.10658(14) 0.0710(9) Uani 1 1 d . . .
N3 N 0.75945(13) 0.68388(18) 0.23877(14) 0.0646(8) Uani 1 1 d . . .
N6 N 0.69425(13) 0.34812(18) 0.38881(13) 0.0616(8) Uani 1 1 d . . .
N7 N 0.74314(12) 0.37362(18) 0.25775(13) 0.0608(8) Uani 1 1 d . . .
C85 C 0.3997(5) 0.3816(5) 0.6286(4) 0.292(4) Uiso 1 1 d D . .
H85A H 0.4391 0.3980 0.5988 0.438 Uiso 1 1 calc R . .
H85B H 0.3554 0.3537 0.5952 0.438 Uiso 1 1 calc R . .
H85C H 0.4202 0.3343 0.6677 0.438 Uiso 1 1 calc R . .
O5 O 0.3753(3) 0.4739(4) 0.6662(3) 0.297(3) Uiso 1 1 d D . .
H5 H 0.3310 0.4894 0.6455 0.446 Uiso 1 1 calc RD . .
O6 O 0.10580(17) 0.6136(2) 0.84739(18) 0.1490(12) Uiso 1 1 d D . .
H6 H 0.1476 0.5898 0.8680 0.223 Uiso 1 1 calc RD . .
C86 C 0.0988(4) 0.7125(4) 0.8761(3) 0.205(3) Uiso 1 1 d D . .
H86A H 0.1111 0.7121 0.9315 0.307 Uiso 1 1 calc R . .
H86B H 0.0463 0.7357 0.8599 0.307 Uiso 1 1 calc R . .
H86C H 0.1342 0.7556 0.8561 0.307 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O2 97.57(9) . . ?
O1 Zn1 N2 87.54(9) . . ?
O2 Zn1 N2 165.93(9) . . ?
O1 Zn1 N3 145.04(9) . . ?
O2 Zn1 N3 88.38(9) . . ?
N2 Zn1 N3 80.09(9) . . ?
O1 Zn1 N1 101.94(7) . 2_655 ?
O2 Zn1 N1 93.51(7) . 2_655 ?
N2 Zn1 N1 98.26(8) . 2_655 ?
N3 Zn1 N1 112.08(8) . 2_655 ?
O4 Zn2 O3 93.58(8) . . ?
O4 Zn2 N7 90.97(9) . . ?
O3 Zn2 N7 151.69(9) . . ?
O4 Zn2 N5 95.11(7) . 2_746 ?
O3 Zn2 N5 100.73(7) . 2_746 ?
N7 Zn2 N5 106.67(8) . 2_746 ?
O4 Zn2 N6 156.44(9) . . ?
O3 Zn2 N6 86.64(9) . . ?
N7 Zn2 N6 78.37(9) . . ?
N5 Zn2 N6 108.01(8) 2_746 . ?
C9 O1 Zn1 129.69(15) . . ?
C27 O2 Zn1 123.30(15) . . ?
C51 O3 Zn2 125.94(14) . . ?
C69 O4 Zn2 124.44(14) . . ?
C1 N1 C5 120.0 . . ?
C1 N1 Zn1 116.94(7) . 2_645 ?
C5 N1 Zn1 122.77(7) . 2_645 ?
N1 C1 C2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 C6 116.2(2) . . ?
C4 C3 C6 123.7(2) . . ?
C5 C4 C3 120.0 . . ?
C4 C5 N1 120.0 . . ?
C7 C6 C3 124.4(3) . . ?
C6 C7 C8 130.0(3) . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C7 122.54(15) . . ?
C13 C8 C7 117.45(15) . . ?
O1 C9 C8 118.98(13) . . ?
O1 C9 C10 120.97(13) . . ?
C8 C9 C10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 C18 113.17(19) . . ?
C9 C10 C18 126.82(19) . . ?
C10 C11 C12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 C14 117.52(17) . . ?
C11 C12 C14 122.46(17) . . ?
C12 C13 C8 120.0 . . ?
C15 C14 C17 112.2(4) . . ?
C15 C14 C16 98.0(4) . . ?
C17 C14 C16 100.1(5) . . ?
C15 C14 C12 118.6(3) . . ?
C17 C14 C12 115.7(4) . . ?
C16 C14 C12 108.9(3) . . ?
N2 C18 C10 123.5(3) . . ?
C20 C19 N2 117.1(3) . . ?
C20 C19 C24 111.7(3) . . ?
N2 C19 C24 105.7(2) . . ?
C19 C20 C21 110.9(3) . . ?
C22 C21 C20 112.2(3) . . ?
C21 C22 C23 110.1(3) . . ?
C24 C23 C22 112.9(3) . . ?
C23 C24 N3 116.3(3) . . ?
C23 C24 C19 112.3(3) . . ?
N3 C24 C19 107.7(2) . . ?
N3 C25 C26 122.7(2) . . ?
C27 C26 C31 120.0 . . ?
C27 C26 C25 127.04(15) . . ?
C31 C26 C25 112.39(15) . . ?
O2 C27 C28 119.45(12) . . ?
O2 C27 C26 120.43(12) . . ?
C28 C27 C26 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 C36 115.4(2) . . ?
C27 C28 C36 124.2(2) . . ?
C28 C29 C30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 C32 120.39(17) . . ?
C29 C30 C32 119.61(17) . . ?
C30 C31 C26 120.0 . . ?
C35 C32 C33 112.7(4) . . ?
C35 C32 C30 115.2(3) . . ?
C33 C32 C30 113.4(3) . . ?
C35 C32 C34 100.9(4) . . ?
C33 C32 C34 102.3(4) . . ?
C30 C32 C34 110.7(4) . . ?
C37 C36 C28 131.8(3) . . ?
C36 C37 C38 122.7(3) . . ?
C39 C38 C42 120.0 . . ?
C39 C38 C37 127.92(15) . . ?
C42 C38 C37 112.01(15) . . ?
C40 C39 C38 120.0 . . ?
C39 C40 N4 120.0 . . ?
C41 N4 C40 120.0 . . ?
C42 C41 N4 120.0 . . ?
C41 C42 C38 120.0 . . ?
C49 C48 C45 128.5(3) . . ?
C43 N5 C47 120.0 . . ?
C43 N5 Zn2 118.72(7) . 2_756 ?
C47 N5 Zn2 120.13(7) . 2_756 ?
C44 C43 N5 120.0 . . ?
C43 C44 C45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 C48 120.15(19) . . ?
C46 C45 C48 119.83(19) . . ?
C47 C46 C45 120.0 . . ?
C46 C47 N5 120.0 . . ?
C48 C49 C50 130.1(3) . . ?
C51 C50 C55 120.0 . . ?
C51 C50 C49 124.79(14) . . ?
C55 C50 C49 115.20(14) . . ?
O3 C51 C50 118.09(12) . . ?
O3 C51 C52 121.84(12) . . ?
C50 C51 C52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 C60 118.02(17) . . ?
C51 C52 C60 121.70(17) . . ?
C52 C53 C54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C53 C54 C56 117.12(18) . . ?
C55 C54 C56 122.85(18) . . ?
C54 C55 C50 120.0 . . ?
C57 C56 C58 134.5(4) . . ?
C57 C56 C54 112.4(3) . . ?
C58 C56 C54 110.2(3) . . ?
C57 C56 C59 96.1(4) . . ?
C58 C56 C59 87.9(4) . . ?
C54 C56 C59 104.5(3) . . ?
N6 C60 C52 128.0(3) . . ?
N6 C61 C62 116.4(3) . . ?
N6 C61 C66 107.5(2) . . ?
C62 C61 C66 111.7(3) . . ?
C61 C62 C63 108.9(3) . . ?
C64 C63 C62 111.5(3) . . ?
C65 C64 C63 110.4(3) . . ?
C64 C65 C66 108.9(3) . . ?
N7 C66 C65 116.8(2) . . ?
N7 C66 C61 106.0(2) . . ?
C65 C66 C61 110.3(2) . . ?
N7 C67 C68 128.1(2) . . ?
C69 C68 C73 120.0 . . ?
C69 C68 C67 121.42(14) . . ?
C73 C68 C67 117.87(14) . . ?
O4 C69 C70 116.06(12) . . ?
O4 C69 C68 123.46(12) . . ?
C70 C69 C68 120.0 . . ?
C69 C70 C71 120.0 . . ?
C69 C70 C78 124.68(18) . . ?
C71 C70 C78 114.60(18) . . ?
C72 C71 C70 120.0 . . ?
C71 C72 C73 120.0 . . ?
C71 C72 C74 119.32(18) . . ?
C73 C72 C74 120.66(18) . . ?
C72 C73 C68 120.0 . . ?
C75 C74 C76 107.2(4) . . ?
C75 C74 C77 109.7(4) . . ?
C76 C74 C77 105.9(4) . . ?
C75 C74 C72 109.3(3) . . ?
C76 C74 C72 109.3(3) . . ?
C77 C74 C72 115.1(3) . . ?
C79 C78 C70 131.2(3) . . ?
C78 C79 C80 128.0(4) . . ?
C81 C80 C84 120.0 . . ?
C81 C80 C79 117.9(2) . . ?
C84 C80 C79 121.6(2) . . ?
C82 C81 C80 120.0 . . ?
N8 C82 C81 120.0 . . ?
C82 N8 C83 120.0 . . ?
C84 C83 N8 120.0 . . ?
C83 C84 C80 120.0 . . ?
C18 N2 C19 120.7(3) . . ?
C18 N2 Zn1 126.6(2) . . ?
C19 N2 Zn1 112.68(19) . . ?
C25 N3 C24 122.1(2) . . ?
C25 N3 Zn1 125.4(2) . . ?
C24 N3 Zn1 112.37(18) . . ?
C60 N6 C61 123.0(3) . . ?
C60 N6 Zn2 121.58(18) . . ?
C61 N6 Zn2 115.44(19) . . ?
C67 N7 C66 120.8(2) . . ?
C67 N7 Zn2 124.33(19) . . ?
C66 N7 Zn2 114.80(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.964(2) . ?
Zn1 O2 1.993(2) . ?
Zn1 N2 2.057(3) . ?
Zn1 N3 2.081(2) . ?
Zn1 N1 2.1058(15) 2_655 ?
Zn2 O4 1.960(2) . ?
Zn2 O3 1.972(2) . ?
Zn2 N7 2.054(2) . ?
Zn2 N5 2.0697(15) 2_746 ?
Zn2 N6 2.090(2) . ?
O1 C9 1.312(3) . ?
O2 C27 1.331(3) . ?
O3 C51 1.373(3) . ?
O4 C69 1.383(3) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
N1 Zn1 2.1058(15) 2_645 ?
C1 C2 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 C6 1.493(3) . ?
C4 C5 1.3900 . ?
C6 C7 1.309(5) . ?
C7 C8 1.461(3) . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C10 C18 1.426(3) . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C12 C14 1.562(4) . ?
C14 C15 1.427(5) . ?
C14 C17 1.461(7) . ?
C14 C16 1.524(5) . ?
C18 N2 1.288(4) . ?
C19 C20 1.499(5) . ?
C19 N2 1.501(4) . ?
C19 C24 1.516(4) . ?
C20 C21 1.532(4) . ?
C21 C22 1.476(5) . ?
C22 C23 1.523(5) . ?
C23 C24 1.463(4) . ?
C24 N3 1.494(4) . ?
C25 N3 1.294(4) . ?
C25 C26 1.456(4) . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C28 C36 1.444(4) . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C30 C32 1.557(4) . ?
C32 C35 1.445(5) . ?
C32 C33 1.504(7) . ?
C32 C34 1.571(7) . ?
C36 C37 1.331(5) . ?
C37 C38 1.495(3) . ?
C38 C39 1.3900 . ?
C38 C42 1.3900 . ?
C39 C40 1.3900 . ?
C40 N4 1.3900 . ?
N4 C41 1.3900 . ?
C41 C42 1.3900 . ?
C48 C49 1.315(4) . ?
C48 C45 1.496(3) . ?
N5 C43 1.3900 . ?
N5 C47 1.3900 . ?
N5 Zn2 2.0697(15) 2_756 ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C49 C50 1.464(3) . ?
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C52 C60 1.477(3) . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C54 C56 1.575(4) . ?
C56 C57 1.469(6) . ?
C56 C58 1.535(7) . ?
C56 C59 1.616(6) . ?
C60 N6 1.268(4) . ?
C61 N6 1.469(3) . ?
C61 C62 1.511(5) . ?
C61 C66 1.544(5) . ?
C62 C63 1.560(4) . ?
C63 C64 1.539(5) . ?
C64 C65 1.537(5) . ?
C65 C66 1.538(4) . ?
C66 N7 1.479(4) . ?
C67 N7 1.271(4) . ?
C67 C68 1.477(3) . ?
C68 C69 1.3900 . ?
C68 C73 1.3900 . ?
C69 C70 1.3900 . ?
C70 C71 1.3900 . ?
C70 C78 1.495(3) . ?
C71 C72 1.3900 . ?
C72 C73 1.3900 . ?
C72 C74 1.554(4) . ?
C74 C75 1.464(6) . ?
C74 C76 1.504(6) . ?
C74 C77 1.536(5) . ?
C78 C79 1.261(5) . ?
C79 C80 1.513(4) . ?
C80 C81 1.3900 . ?
C80 C84 1.3900 . ?
C81 C82 1.3900 . ?
C82 N8 1.3900 . ?
N8 C83 1.3900 . ?
C83 C84 1.3900 . ?
C85 O5 1.509(9) . ?
O6 C86 1.442(6) . ?
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
O5 H5 N8 0.82 2.03 2.732(10) 143.9 1_455
O6 H6 N4 0.82 2.06 2.869(6) 166.7 1_556
