#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:01:50 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180165 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/61/7106137.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_7106137
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            'C84 H92 N8 O4 Zn2'
_chemical_formula_weight         1408.40
_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                 108.88(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.616(3)
_cell_length_b                   25.145(5)
_cell_length_c                   12.892(3)
_cell_measurement_reflns_used    6620
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.12
_cell_volume                     3869.7(17)
_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 0.957
_diffrn_measured_fraction_theta_max 0.957
_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  0.0649
_diffrn_reflns_av_sigmaI/netI    0.1240
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21525
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.673
_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    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.025(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         11968
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1458
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0503P)²+1.0887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1501
_reflns_number_gt                6620
_reflns_number_total             11968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc05128d.txt
_cod_data_source_block           1_[ZnL]
_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        3869.6(13)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7106137
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 0.98269(7) 0.11095(3) -0.26090(7) 0.0507(3) Uani 1 1 d . . .
Zn2 Zn 1.00581(7) 0.39230(3) 0.25340(7) 0.0527(3) Uani 1 1 d . . .
N2 N 1.0730(5) 0.0488(2) -0.3012(6) 0.0496(17) Uani 1 1 d . . .
N3 N 0.8698(6) 0.0875(3) -0.4080(6) 0.052(2) Uani 1 1 d . . .
N6 N 1.1147(6) 0.4425(2) 0.2095(5) 0.0519(17) Uani 1 1 d . . .
N7 N 0.8945(6) 0.4277(3) 0.1171(5) 0.0510(18) Uani 1 1 d . . .
O1 O 0.8786(4) 0.3782(2) 0.3049(4) 0.0696(18) Uani 1 1 d . . .
O2 O 1.1086(4) 0.3961(3) 0.4033(4) 0.0558(15) Uani 1 1 d . . .
O3 O 1.0881(4) 0.1073(2) -0.1126(4) 0.0517(14) Uani 1 1 d . . .
O4 O 0.8565(4) 0.1223(2) -0.2079(4) 0.0673(17) Uani 1 1 d . . .
N1 N 1.0480(5) 0.31997(18) 0.1974(4) 0.063(2) Uani 1 1 d G . .
C1 C 1.1441(5) 0.2923(2) 0.2559(4) 0.074(3) Uani 1 1 d G . .
H1A H 1.1870 0.3038 0.3253 0.089 Uiso 1 1 calc R . .
C2 C 1.1760(4) 0.2473(2) 0.2107(5) 0.074(3) Uani 1 1 d G . .
H2A H 1.2403 0.2288 0.2498 0.089 Uiso 1 1 calc R . .
C3 C 1.1118(5) 0.23003(19) 0.1069(5) 0.058(2) Uani 1 1 d G . .
C4 C 1.0157(5) 0.2577(2) 0.0484(4) 0.072(3) Uani 1 1 d G . .
H4A H 0.9727 0.2462 -0.0210 0.087 Uiso 1 1 calc R . .
C5 C 0.9838(4) 0.3027(2) 0.0936(4) 0.072(3) Uani 1 1 d G . .
H5A H 0.9195 0.3212 0.0545 0.086 Uiso 1 1 calc R . .
C6 C 1.1373(8) 0.1826(4) 0.0540(7) 0.067(3) Uani 1 1 d . . .
H6A H 1.0797 0.1701 -0.0062 0.081 Uiso 1 1 calc R . .
C7 C 1.2339(7) 0.1544(3) 0.0812(7) 0.059(2) Uani 1 1 d . . .
H7A H 1.2869 0.1634 0.1479 0.071 Uiso 1 1 calc R . .
C8 C 1.2659(4) 0.1124(2) 0.0207(5) 0.055(2) Uani 1 1 d G . .
C9 C 1.1954(3) 0.0927(2) -0.0784(5) 0.056(3) Uani 1 1 d G . .
C10 C 1.2351(5) 0.0555(2) -0.1365(4) 0.052(2) Uani 1 1 d G . .
C11 C 1.3454(5) 0.0379(2) -0.0955(5) 0.068(2) Uani 1 1 d G . .
H11A H 1.3720 0.0130 -0.1344 0.081 Uiso 1 1 calc R . .
C12 C 1.4159(4) 0.0576(2) 0.0036(5) 0.071(3) Uani 1 1 d G . .
C13 C 1.3761(4) 0.0948(2) 0.0617(4) 0.068(2) Uani 1 1 d G . .
H13A H 1.4233 0.1080 0.1280 0.082 Uiso 1 1 calc R . .
C14 C 1.5411(8) 0.0405(5) 0.0489(11) 0.106(4) Uani 1 1 d D . .
C15 C 1.6142(8) 0.0748(6) 0.1289(13) 0.178(7) Uani 1 1 d . . .
H15A H 1.6888 0.0605 0.1514 0.266 Uiso 1 1 calc R . .
H15B H 1.5887 0.0774 0.1913 0.266 Uiso 1 1 calc R . .
H15C H 1.6142 0.1095 0.0977 0.266 Uiso 1 1 calc R . .
C16 C 1.5450(12) -0.0136(7) 0.089(2) 0.338(19) Uani 1 1 d . . .
H16A H 1.6216 -0.0251 0.1176 0.508 Uiso 1 1 calc R . .
H16B H 1.5046 -0.0366 0.0300 0.508 Uiso 1 1 calc R . .
H16C H 1.5115 -0.0150 0.1461 0.508 Uiso 1 1 calc R . .
C17 C 1.5903(10) 0.0406(10) -0.0442(13) 0.248(11) Uani 1 1 d D . .
H17A H 1.6675 0.0300 -0.0167 0.372 Uiso 1 1 calc R . .
H17B H 1.5850 0.0757 -0.0748 0.372 Uiso 1 1 calc R . .
H17C H 1.5495 0.0161 -0.1000 0.372 Uiso 1 1 calc R . .
C18 C 1.1713(7) 0.0326(3) -0.2425(7) 0.063(2) Uani 1 1 d . . .
H18A H 1.2033 0.0047 -0.2693 0.075 Uiso 1 1 calc R . .
C19 C 1.0113(7) 0.0214(3) -0.4056(6) 0.052(2) Uani 1 1 d . . .
H19A H 0.9682 -0.0076 -0.3877 0.063 Uiso 1 1 calc R . .
C20 C 1.0826(7) -0.0027(5) -0.4678(6) 0.073(2) Uani 1 1 d . . .
H20A H 1.1272 0.0249 -0.4861 0.087 Uiso 1 1 calc R . .
H20B H 1.1334 -0.0286 -0.4217 0.087 Uiso 1 1 calc R . .
C21 C 1.0105(9) -0.0294(4) -0.5716(8) 0.084(3) Uani 1 1 d . . .
H21A H 1.0580 -0.0425 -0.6121 0.100 Uiso 1 1 calc R . .
H21B H 0.9732 -0.0598 -0.5525 0.100 Uiso 1 1 calc R . .
C22 C 0.9238(8) 0.0075(5) -0.6437(6) 0.088(3) Uani 1 1 d . . .
H22A H 0.8747 -0.0123 -0.7050 0.106 Uiso 1 1 calc R . .
H22B H 0.9609 0.0347 -0.6729 0.106 Uiso 1 1 calc R . .
C23 C 0.8536(8) 0.0343(4) -0.5811(6) 0.074(3) Uani 1 1 d . . .
H23A H 0.8044 0.0604 -0.6281 0.088 Uiso 1 1 calc R . .
H23B H 0.8073 0.0077 -0.5620 0.088 Uiso 1 1 calc R . .
C24 C 0.9267(7) 0.0613(3) -0.4776(6) 0.057(2) Uani 1 1 d . . .
H24A H 0.9699 0.0887 -0.5002 0.068 Uiso 1 1 calc R . .
C25 C 0.7640(8) 0.0953(3) -0.4395(8) 0.067(3) Uani 1 1 d . . .
H25A H 0.7225 0.0838 -0.5094 0.080 Uiso 1 1 calc R . .
C26 C 0.7043(5) 0.1206(2) -0.3751(5) 0.061(2) Uani 1 1 d G . .
C27 C 0.7490(4) 0.1311(2) -0.2636(5) 0.071(3) Uani 1 1 d G . .
C28 C 0.6821(6) 0.1533(3) -0.2078(4) 0.066(2) Uani 1 1 d G . .
C29 C 0.5704(6) 0.1649(3) -0.2636(6) 0.092(3) Uani 1 1 d G . .
H29A H 0.5257 0.1797 -0.2263 0.110 Uiso 1 1 calc R . .
C30 C 0.5257(4) 0.1543(3) -0.3752(6) 0.088(3) Uani 1 1 d GD . .
C31 C 0.5926(5) 0.1322(3) -0.4309(4) 0.078(3) Uani 1 1 d G . .
H31A H 0.5626 0.1252 -0.5056 0.093 Uiso 1 1 calc R . .
C32 C 0.4004(9) 0.1682(5) -0.4366(11) 0.113(4) Uani 1 1 d D . .
C33 C 0.3831(10) 0.2261(6) -0.4296(13) 0.175(7) Uani 1 1 d . . .
H33A H 0.3060 0.2346 -0.4672 0.262 Uiso 1 1 calc R . .
H33B H 0.4298 0.2450 -0.4631 0.262 Uiso 1 1 calc R . .
H33C H 0.4023 0.2364 -0.3541 0.262 Uiso 1 1 calc R . .
C34 C 0.3262(9) 0.1371(6) -0.3828(12) 0.157(6) Uani 1 1 d . . .
H34A H 0.2488 0.1453 -0.4200 0.236 Uiso 1 1 calc R . .
H34B H 0.3454 0.1471 -0.3071 0.236 Uiso 1 1 calc R . .
H34C H 0.3382 0.0996 -0.3878 0.236 Uiso 1 1 calc R . .
C35 C 0.3603(10) 0.1552(5) -0.5583(11) 0.156(5) Uani 1 1 d . . .
H35A H 0.2828 0.1647 -0.5895 0.234 Uiso 1 1 calc R . .
H35B H 0.3690 0.1178 -0.5682 0.234 Uiso 1 1 calc R . .
H35C H 0.4038 0.1749 -0.5940 0.234 Uiso 1 1 calc R . .
C36 C 0.7166(8) 0.1665(4) -0.0906(9) 0.077(3) Uani 1 1 d . . .
H36A H 0.6624 0.1832 -0.0675 0.093 Uiso 1 1 calc R . .
C37 C 0.8094(11) 0.1584(4) -0.0169(9) 0.093(3) Uani 1 1 d . . .
H37A H 0.8666 0.1436 -0.0384 0.112 Uiso 1 1 calc R . .
C38 C 0.8352(8) 0.1709(3) 0.1037(5) 0.099(3) Uani 1 1 d G . .
C39 C 0.9296(7) 0.1482(3) 0.1786(8) 0.098(4) Uani 1 1 d G . .
H39A H 0.9784 0.1280 0.1540 0.118 Uiso 1 1 calc R . .
C40 C 0.9509(7) 0.1556(3) 0.2904(7) 0.131(5) Uani 1 1 d G . .
H40A H 1.0140 0.1404 0.3405 0.157 Uiso 1 1 calc R . .
N4 N 0.8779(10) 0.1858(4) 0.3272(6) 0.143(5) Uani 1 1 d G . .
C41 C 0.7836(9) 0.2085(4) 0.2523(9) 0.172(7) Uani 1 1 d G . .
H41A H 0.7347 0.2287 0.2769 0.206 Uiso 1 1 calc R . .
C42 C 0.7622(7) 0.2011(4) 0.1405(8) 0.124(4) Uani 1 1 d G . .
H42A H 0.6991 0.2163 0.0904 0.149 Uiso 1 1 calc R . .
C48 C 1.1457(7) 0.3225(3) 0.5672(7) 0.061(2) Uani 1 1 d . . .
H48A H 1.0947 0.3352 0.5025 0.073 Uiso 1 1 calc R . .
N5 N 1.0362(4) 0.18297(17) 0.6925(4) 0.0558(19) Uani 1 1 d G . .
C43 C 0.9807(4) 0.2016(2) 0.5874(4) 0.074(3) Uani 1 1 d G . .
H43A H 0.9195 0.1830 0.5418 0.089 Uiso 1 1 calc R . .
C44 C 1.0166(5) 0.2479(2) 0.5503(4) 0.069(3) Uani 1 1 d G . .
H44A H 0.9795 0.2603 0.4799 0.083 Uiso 1 1 calc R . .
C45 C 1.1080(5) 0.27565(18) 0.6184(5) 0.057(2) Uani 1 1 d G . .
C46 C 1.1635(4) 0.2571(2) 0.7235(5) 0.074(3) Uani 1 1 d G . .
H46A H 1.2247 0.2756 0.7691 0.088 Uiso 1 1 calc R . .
C47 C 1.1276(5) 0.2107(2) 0.7606(4) 0.077(3) Uani 1 1 d G . .
H47A H 1.1647 0.1983 0.8310 0.092 Uiso 1 1 calc R . .
C49 C 1.2415(7) 0.3477(3) 0.6023(7) 0.064(2) Uani 1 1 d . . .
H49A H 1.2907 0.3375 0.6702 0.077 Uiso 1 1 calc R . .
C50 C 1.2789(5) 0.3908(2) 0.5448(5) 0.059(2) Uani 1 1 d G . .
C51 C 1.2152(4) 0.4095(2) 0.4420(5) 0.047(2) Uani 1 1 d G . .
C52 C 1.2625(5) 0.4440(2) 0.3850(4) 0.057(2) Uani 1 1 d G . .
C53 C 1.3735(5) 0.4597(2) 0.4307(5) 0.068(3) Uani 1 1 d G . .
H53A H 1.4052 0.4828 0.3925 0.082 Uiso 1 1 calc R . .
C54 C 1.4372(3) 0.4410(2) 0.5334(5) 0.070(3) Uani 1 1 d GD . .
C55 C 1.3899(5) 0.4066(2) 0.5905(4) 0.075(3) Uani 1 1 d G . .
H55A H 1.4325 0.3941 0.6592 0.090 Uiso 1 1 calc R . .
C56 C 1.5600(9) 0.4611(5) 0.5862(13) 0.115(4) Uani 1 1 d D . .
C57 C 1.6261(8) 0.4275(5) 0.6821(11) 0.155(6) Uani 1 1 d . . .
H57A H 1.7006 0.4414 0.7119 0.233 Uiso 1 1 calc R . .
H57B H 1.6295 0.3916 0.6579 0.233 Uiso 1 1 calc R . .
H57C H 1.5902 0.4279 0.7374 0.233 Uiso 1 1 calc R . .
C58 C 1.5564(11) 0.5187(5) 0.6239(16) 0.218(11) Uani 1 1 d . . .
H58A H 1.6314 0.5316 0.6571 0.327 Uiso 1 1 calc R . .
H58B H 1.5170 0.5201 0.6763 0.327 Uiso 1 1 calc R . .
H58C H 1.5184 0.5405 0.5619 0.327 Uiso 1 1 calc R . .
C59 C 1.6144(11) 0.4661(10) 0.5068(15) 0.270(14) Uani 1 1 d . . .
H59A H 1.6896 0.4785 0.5412 0.405 Uiso 1 1 calc R . .
H59B H 1.5745 0.4912 0.4517 0.405 Uiso 1 1 calc R . .
H59C H 1.6160 0.4322 0.4733 0.405 Uiso 1 1 calc R . .
C60 C 1.2096(7) 0.4592(3) 0.2710(8) 0.058(2) Uani 1 1 d . . .
H60A H 1.2480 0.4829 0.2407 0.070 Uiso 1 1 calc R . .
C61 C 1.0693(7) 0.4555(3) 0.0931(7) 0.060(2) Uani 1 1 d . . .
H61A H 1.0750 0.4229 0.0534 0.072 Uiso 1 1 calc R . .
C62 C 1.1286(6) 0.4994(5) 0.0488(6) 0.075(2) Uani 1 1 d . . .
H62A H 1.1256 0.5327 0.0859 0.090 Uiso 1 1 calc R . .
H62B H 1.2066 0.4901 0.0637 0.090 Uiso 1 1 calc R . .
C63 C 1.0725(7) 0.5063(4) -0.0733(6) 0.085(3) Uani 1 1 d . . .
H63A H 1.1094 0.5346 -0.0996 0.103 Uiso 1 1 calc R . .
H63B H 1.0803 0.4737 -0.1106 0.103 Uiso 1 1 calc R . .
C64 C 0.9511(8) 0.5193(4) -0.0999(7) 0.082(3) Uani 1 1 d . . .
H64A H 0.9171 0.5222 -0.1787 0.099 Uiso 1 1 calc R . .
H64B H 0.9436 0.5534 -0.0678 0.099 Uiso 1 1 calc R . .
C65 C 0.8893(8) 0.4769(3) -0.0567(7) 0.072(3) Uani 1 1 d . . .
H65A H 0.8126 0.4882 -0.0693 0.087 Uiso 1 1 calc R . .
H65B H 0.8875 0.4439 -0.0961 0.087 Uiso 1 1 calc R . .
C66 C 0.9455(6) 0.4678(3) 0.0626(6) 0.052(2) Uani 1 1 d . . .
H66A H 0.9409 0.5018 0.0982 0.063 Uiso 1 1 calc R . .
C67 C 0.7925(8) 0.4139(3) 0.0775(8) 0.063(3) Uani 1 1 d . . .
H67A H 0.7531 0.4262 0.0076 0.076 Uiso 1 1 calc R . .
C68 C 0.7317(5) 0.3807(2) 0.1307(5) 0.067(3) Uani 1 1 d G . .
C69 C 0.6239(5) 0.3653(3) 0.0690(4) 0.104(4) Uani 1 1 d G . .
H69A H 0.5964 0.3732 -0.0054 0.124 Uiso 1 1 calc R . .
C70 C 0.5572(4) 0.3381(3) 0.1186(6) 0.125(5) Uani 1 1 d G . .
C71 C 0.5983(5) 0.3264(3) 0.2298(7) 0.119(4) Uani 1 1 d G . .
H71A H 0.5536 0.3082 0.2630 0.143 Uiso 1 1 calc R . .
C72 C 0.7061(6) 0.3418(3) 0.2915(5) 0.081(3) Uani 1 1 d G . .
C73 C 0.7728(4) 0.3690(2) 0.2419(5) 0.057(2) Uani 1 1 d G . .
C74 C 0.4387(14) 0.3183(8) 0.0487(14) 0.221(11) Uani 1 1 d D . .
C75 C 0.4126(16) 0.3342(11) -0.0700(15) 0.359(19) Uani 1 1 d . . .
H75A H 0.3384 0.3225 -0.1112 0.539 Uiso 1 1 calc R . .
H75B H 0.4658 0.3180 -0.0992 0.539 Uiso 1 1 calc R . .
H75C H 0.4169 0.3722 -0.0751 0.539 Uiso 1 1 calc R . .
C76 C 0.4272(14) 0.2606(7) 0.0637(16) 0.289(14) Uani 1 1 d D . .
H76A H 0.3530 0.2494 0.0216 0.433 Uiso 1 1 calc R . .
H76B H 0.4403 0.2532 0.1398 0.433 Uiso 1 1 calc R . .
H76C H 0.4810 0.2417 0.0393 0.433 Uiso 1 1 calc R . .
C77 C 0.3552(14) 0.3511(9) 0.086(2) 0.35(2) Uani 1 1 d D . .
H77A H 0.2801 0.3404 0.0460 0.525 Uiso 1 1 calc R . .
H77B H 0.3645 0.3882 0.0738 0.525 Uiso 1 1 calc R . .
H77C H 0.3687 0.3453 0.1633 0.525 Uiso 1 1 calc R . .
C78 C 0.7556(11) 0.3359(5) 0.4163(12) 0.124(6) Uani 1 1 d D . .
H78A H 0.8230 0.3532 0.4507 0.149 Uiso 1 1 calc R . .
C79 C 0.7127(11) 0.3095(5) 0.4771(11) 0.141(5) Uani 1 1 d D . .
H79A H 0.6463 0.2904 0.4487 0.169 Uiso 1 1 calc R . .
C80 C 0.7782(12) 0.3111(5) 0.6009(6) 0.139(6) Uani 1 1 d GD . .
C81 C 0.8747(11) 0.3381(4) 0.6608(11) 0.123(5) Uani 1 1 d G . .
H81A H 0.9173 0.3558 0.6248 0.147 Uiso 1 1 calc R . .
C82 C 0.9076(7) 0.3385(4) 0.7747(11) 0.131(5) Uani 1 1 d G . .
H82A H 0.9722 0.3566 0.8148 0.157 Uiso 1 1 calc R . .
N8 N 0.8440(12) 0.3120(5) 0.8285(7) 0.140(4) Uani 1 1 d G . .
C83 C 0.7475(11) 0.2850(4) 0.7686(14) 0.179(8) Uani 1 1 d G . .
H83A H 0.7049 0.2673 0.8046 0.215 Uiso 1 1 calc R . .
C84 C 0.7146(8) 0.2846(4) 0.6547(13) 0.190(8) Uani 1 1 d G . .
H84A H 0.6500 0.2665 0.6146 0.228 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
O4 Zn1 O3 92.2(2) . . ?
O4 Zn1 N3 88.0(3) . . ?
O3 Zn1 N3 160.4(3) . . ?
O4 Zn1 N5 110.5(2) . 1_554 ?
O3 Zn1 N5 98.2(2) . 1_554 ?
N3 Zn1 N5 100.1(2) . 1_554 ?
O4 Zn1 N2 140.2(2) . . ?
O3 Zn1 N2 87.4(2) . . ?
N3 Zn1 N2 80.1(3) . . ?
N5 Zn1 N2 108.9(2) 1_554 . ?
O2 Zn2 O1 91.6(2) . . ?
O2 Zn2 N7 150.9(3) . . ?
O1 Zn2 N7 87.7(3) . . ?
O2 Zn2 N6 87.3(3) . . ?
O1 Zn2 N6 152.9(2) . . ?
N7 Zn2 N6 80.4(3) . . ?
O2 Zn2 N1 102.9(2) . . ?
O1 Zn2 N1 106.8(2) . . ?
N7 Zn2 N1 105.1(2) . . ?
N6 Zn2 N1 99.8(2) . . ?
C18 N2 C19 120.4(7) . . ?
C18 N2 Zn1 125.8(6) . . ?
C19 N2 Zn1 113.7(5) . . ?
C25 N3 C24 122.6(8) . . ?
C25 N3 Zn1 126.2(7) . . ?
C24 N3 Zn1 111.2(5) . . ?
C60 N6 C61 122.9(7) . . ?
C60 N6 Zn2 127.1(6) . . ?
C61 N6 Zn2 110.0(5) . . ?
C67 N7 C66 122.1(7) . . ?
C67 N7 Zn2 123.1(6) . . ?
C66 N7 Zn2 114.5(5) . . ?
C73 O1 Zn2 126.2(4) . . ?
C51 O2 Zn2 131.2(5) . . ?
C9 O3 Zn1 129.5(4) . . ?
C27 O4 Zn1 129.9(4) . . ?
C1 N1 C5 120.0 . . ?
C1 N1 Zn2 121.6(3) . . ?
C5 N1 Zn2 118.1(3) . . ?
N1 C1 C2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 C6 116.2(5) . . ?
C2 C3 C6 123.8(5) . . ?
C3 C4 C5 120.0 . . ?
C4 C5 N1 120.0 . . ?
C7 C6 C3 128.5(8) . . ?
C6 C7 C8 128.8(7) . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C7 123.3(5) . . ?
C13 C8 C7 116.5(5) . . ?
O3 C9 C10 120.8(4) . . ?
O3 C9 C8 119.0(4) . . ?
C10 C9 C8 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 C18 125.7(5) . . ?
C11 C10 C18 114.3(5) . . ?
C10 C11 C12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 C14 118.8(6) . . ?
C11 C12 C14 121.1(6) . . ?
C12 C13 C8 120.0 . . ?
C15 C14 C16 111.6(14) . . ?
C15 C14 C17 103.6(12) . . ?
C16 C14 C17 107.9(16) . . ?
C15 C14 C12 116.4(10) . . ?
C16 C14 C12 107.9(10) . . ?
C17 C14 C12 109.1(10) . . ?
N2 C18 C10 123.9(7) . . ?
N2 C19 C20 116.0(6) . . ?
N2 C19 C24 107.6(6) . . ?
C20 C19 C24 111.0(7) . . ?
C21 C20 C19 110.9(7) . . ?
C22 C21 C20 112.4(8) . . ?
C21 C22 C23 111.9(7) . . ?
C24 C23 C22 111.7(8) . . ?
N3 C24 C23 117.4(7) . . ?
N3 C24 C19 107.7(6) . . ?
C23 C24 C19 110.2(6) . . ?
N3 C25 C26 124.9(9) . . ?
C27 C26 C31 120.0 . . ?
C27 C26 C25 124.7(6) . . ?
C31 C26 C25 115.3(6) . . ?
O4 C27 C28 118.1(5) . . ?
O4 C27 C26 121.9(5) . . ?
C28 C27 C26 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 C36 126.5(6) . . ?
C29 C28 C36 113.5(6) . . ?
C28 C29 C30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 C32 120.8(7) . . ?
C29 C30 C32 119.2(7) . . ?
C30 C31 C26 120.0 . . ?
C33 C32 C35 105.5(12) . . ?
C33 C32 C34 110.3(12) . . ?
C35 C32 C34 107.9(11) . . ?
C33 C32 C30 109.5(9) . . ?
C35 C32 C30 114.8(9) . . ?
C34 C32 C30 108.7(10) . . ?
C37 C36 C28 129.2(9) . . ?
C36 C37 C38 125.3(10) . . ?
C39 C38 C42 120.0 . . ?
C39 C38 C37 118.6(8) . . ?
C42 C38 C37 121.2(8) . . ?
C40 C39 C38 120.0 . . ?
C39 C40 N4 120.0 . . ?
C40 N4 C41 120.0 . . ?
C42 C41 N4 120.0 . . ?
C41 C42 C38 120.0 . . ?
C49 C48 C45 128.1(8) . . ?
C43 N5 C47 120.0 . . ?
C43 N5 Zn1 117.7(3) . 1_556 ?
C47 N5 Zn1 122.2(3) . 1_556 ?
C44 C43 N5 120.0 . . ?
C43 C44 C45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 C48 124.2(5) . . ?
C44 C45 C48 115.7(5) . . ?
C45 C46 C47 120.0 . . ?
C46 C47 N5 120.0 . . ?
C48 C49 C50 126.3(8) . . ?
C51 C50 C55 120.0 . . ?
C51 C50 C49 123.2(5) . . ?
C55 C50 C49 116.0(5) . . ?
O2 C51 C52 121.2(5) . . ?
O2 C51 C50 118.7(5) . . ?
C52 C51 C50 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 C60 124.3(5) . . ?
C53 C52 C60 115.0(5) . . ?
C54 C53 C52 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 C56 120.4(7) . . ?
C53 C54 C56 119.5(7) . . ?
C54 C55 C50 120.0 . . ?
C59 C56 C57 112.1(13) . . ?
C59 C56 C58 102.6(15) . . ?
C57 C56 C58 109.7(13) . . ?
C59 C56 C54 111.0(12) . . ?
C57 C56 C54 112.5(10) . . ?
C58 C56 C54 108.5(11) . . ?
N6 C60 C52 125.0(7) . . ?
N6 C61 C66 109.9(6) . . ?
N6 C61 C62 117.7(7) . . ?
C66 C61 C62 109.9(6) . . ?
C63 C62 C61 110.3(8) . . ?
C64 C63 C62 111.2(7) . . ?
C63 C64 C65 111.7(7) . . ?
C66 C65 C64 110.8(7) . . ?
C65 C66 N7 117.2(7) . . ?
C65 C66 C61 113.9(7) . . ?
N7 C66 C61 107.8(6) . . ?
N7 C67 C68 126.2(8) . . ?
C69 C68 C73 120.0 . . ?
C69 C68 C67 117.4(5) . . ?
C73 C68 C67 122.3(5) . . ?
C68 C69 C70 120.0 . . ?
C71 C70 C69 120.0 . . ?
C71 C70 C74 119.8(8) . . ?
C69 C70 C74 120.2(8) . . ?
C72 C71 C70 120.0 . . ?
C71 C72 C73 120.0 . . ?
C71 C72 C78 124.4(6) . . ?
C73 C72 C78 115.3(6) . . ?
O1 C73 C72 116.1(5) . . ?
O1 C73 C68 123.7(5) . . ?
C72 C73 C68 120.0 . . ?
C76 C74 C75 113.2(19) . . ?
C76 C74 C77 112.4(18) . . ?
C75 C74 C77 103.4(19) . . ?
C76 C74 C70 110.8(12) . . ?
C75 C74 C70 110.8(13) . . ?
C77 C74 C70 105.8(14) . . ?
C79 C78 C72 125.8(13) . . ?
C78 C79 C80 115.5(14) . . ?
C81 C80 C84 120.0 . . ?
C81 C80 C79 132.0(13) . . ?
C84 C80 C79 107.5(13) . . ?
C82 C81 C80 120.0 . . ?
C81 C82 N8 120.0 . . ?
C82 N8 C83 120.0 . . ?
N8 C83 C84 120.0 . . ?
C83 C84 C80 120.0 . . ?
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 O4 1.946(5) . ?
Zn1 O3 1.946(5) . ?
Zn1 N3 2.055(7) . ?
Zn1 N5 2.088(4) 1_554 ?
Zn1 N2 2.096(6) . ?
Zn2 O2 1.950(5) . ?
Zn2 O1 1.958(5) . ?
Zn2 N7 2.063(6) . ?
Zn2 N6 2.074(6) . ?
Zn2 N1 2.088(4) . ?
N2 C18 1.292(9) . ?
N2 C19 1.488(9) . ?
N3 C25 1.278(10) . ?
N3 C24 1.474(9) . ?
N6 C60 1.275(9) . ?
N6 C61 1.460(9) . ?
N7 C67 1.269(10) . ?
N7 C66 1.489(9) . ?
O1 C73 1.339(6) . ?
O2 C51 1.317(6) . ?
O3 C9 1.333(6) . ?
O4 C27 1.331(6) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 C6 1.461(10) . ?
C4 C5 1.3900 . ?
C6 C7 1.353(11) . ?
C7 C8 1.448(10) . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C10 C18 1.461(9) . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C12 C14 1.557(11) . ?
C14 C15 1.429(15) . ?
C14 C16 1.451(19) . ?
C14 C17 1.520(14) . ?
C19 C20 1.511(10) . ?
C19 C24 1.538(9) . ?
C20 C21 1.511(11) . ?
C21 C22 1.506(12) . ?
C22 C23 1.534(11) . ?
C23 C24 1.514(10) . ?
C25 C26 1.437(11) . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C28 C36 1.468(11) . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C30 C32 1.560(11) . ?
C32 C33 1.481(15) . ?
C32 C35 1.519(15) . ?
C32 C34 1.546(16) . ?
C36 C37 1.263(12) . ?
C37 C38 1.515(11) . ?
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 1.308(10) . ?
C48 C45 1.501(9) . ?
N5 C43 1.3900 . ?
N5 C47 1.3900 . ?
N5 Zn1 2.088(4) 1_556 ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C49 C50 1.475(9) . ?
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C52 C60 1.454(10) . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C54 C56 1.561(11) . ?
C56 C59 1.410(19) . ?
C56 C57 1.508(16) . ?
C56 C58 1.533(18) . ?
C61 C66 1.515(10) . ?
C61 C62 1.544(11) . ?
C62 C63 1.513(10) . ?
C63 C64 1.494(10) . ?
C64 C65 1.528(11) . ?
C65 C66 1.488(10) . ?
C67 C68 1.447(11) . ?
C68 C69 1.3900 . ?
C68 C73 1.3900 . ?
C69 C70 1.3900 . ?
C70 C71 1.3900 . ?
C70 C74 1.557(13) . ?
C71 C72 1.3900 . ?
C72 C73 1.3900 . ?
C72 C78 1.533(15) . ?
C74 C76 1.476(15) . ?
C74 C75 1.51(2) . ?
C74 C77 1.537(18) . ?
C78 C79 1.275(12) . ?
C79 C80 1.542(12) . ?
C80 C81 1.3900 . ?
C80 C84 1.3900 . ?
C81 C82 1.3900 . ?
C82 N8 1.3900 . ?
N8 C83 1.3900 . ?
C83 C84 1.3900 . ?
