#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:38:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179254 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/74/4317442.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_4317442
loop_
_publ_author_name
'James T. Fletcher'
'Michael J. Therien'
_publ_section_title
;
 Strongly Coupled Porphyrin Arrays Featuring Both π-Cofacial and
 Linear-π-Conjugative Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              331
_journal_page_last               341
_journal_paper_doi               10.1021/ic010871p
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C123 H146 N8 O10 Si2 Zn2'
_chemical_formula_weight         2083.40
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                103.699(2)
_cell_angle_beta                 110.344(2)
_cell_angle_gamma                86.690(3)
_cell_formula_units_Z            2
_cell_length_a                   19.5111(7)
_cell_length_b                   20.9667(6)
_cell_length_c                   17.5249(6)
_cell_measurement_temperature    200(2)
_cell_volume                     6528.4(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'DIRDIF94 (Parthasavathi, 1983)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'image plate area detector'
_diffrn_measurement_device_type  'Rigaku R-AXIS IIc'
_diffrn_measurement_method       'phi oscillations'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            46248
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.160
_refine_ls_goodness_of_fit_obs   1.254
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1324
_refine_ls_number_reflns         20964
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.161
_refine_ls_restrained_S_obs      1.255
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_obs          0.1041
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0854P)²+15.4579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2533
_refine_ls_wR_factor_obs         0.2366
_reflns_number_observed          15783
_reflns_number_total             20964
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010871p.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0854P)^2^+15.4579P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0854P)^2^+15.4579P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6528.3(4)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4317442
loop_
_symmetry_equiv_pos_as_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zn1 Zn 0.22831(3) 0.47445(3) 0.23041(4) 0.0419(2) Uani 1 d . .
Si1 Si 0.31696(12) 0.60892(12) -0.10746(14) 0.0717(6) Uani 1 d . .
O1 O 0.7007(2) 0.3583(2) 0.4594(3) 0.0631(12) Uani 1 d D .
O2 O 0.8862(3) 0.4077(3) 0.4764(4) 0.088(2) Uani 1 d D .
O3 O -0.2143(2) 0.6681(2) 0.0839(3) 0.0602(12) Uani 1 d D .
O4 O -0.3115(2) 0.6935(2) -0.1333(3) 0.0589(11) Uani 1 d D .
O5 O 0.1970(2) 0.3852(2) 0.1370(2) 0.0507(10) Uani 1 d D .
N1 N 0.2873(2) 0.4336(2) 0.3282(3) 0.0441(11) Uani 1 d . .
N2 N 0.3250(3) 0.4883(3) 0.2122(3) 0.0491(12) Uani 1 d . .
N3 N 0.1808(2) 0.5418(2) 0.1621(3) 0.0441(11) Uani 1 d . .
N4 N 0.1405(2) 0.4820(2) 0.2724(3) 0.0395(10) Uani 1 d . .
C1 C 0.3612(3) 0.4220(3) 0.3539(4) 0.0456(14) Uani 1 d . .
C2 C 0.4103(3) 0.4337(3) 0.3155(4) 0.0476(14) Uani 1 d . .
C3 C 0.3920(3) 0.4639(3) 0.2479(4) 0.0489(15) Uani 1 d . .
C4 C 0.4414(3) 0.4751(4) 0.2074(4) 0.062(2) Uani 1 d . .
H4 H 0.4898(3) 0.4627(4) 0.2201(4) 0.083 Uiso 1 calc R .
C5 C 0.4050(3) 0.5066(4) 0.1484(4) 0.062(2) Uani 1 d . .
H5 H 0.4231(3) 0.5203(4) 0.1122(4) 0.083 Uiso 1 calc R .
C6 C 0.3316(3) 0.5156(3) 0.1515(4) 0.0492(15) Uani 1 d . .
C7 C 0.2765(3) 0.5504(3) 0.1029(4) 0.0498(15) Uani 1 d . .
C8 C 0.2080(3) 0.5647(3) 0.1107(4) 0.0456(14) Uani 1 d . .
C9 C 0.1545(3) 0.6039(3) 0.0636(4) 0.0516(15) Uani 1 d . .
H9 H 0.1600(3) 0.6248(3) 0.0247(4) 0.069 Uiso 1 calc R .
C10 C 0.0949(3) 0.6049(3) 0.0860(4) 0.0475(14) Uani 1 d . .
H10 H 0.0518(3) 0.6267(3) 0.0659(4) 0.063 Uiso 1 calc R .
C11 C 0.1110(3) 0.5653(3) 0.1478(4) 0.0448(14) Uani 1 d . .
C12 C 0.0615(3) 0.5513(3) 0.1837(3) 0.0400(12) Uani 1 d . .
C13 C 0.0757(3) 0.5105(3) 0.2395(3) 0.0415(13) Uani 1 d . .
C14 C 0.0238(3) 0.4938(3) 0.2750(4) 0.0457(14) Uani 1 d . .
H14 H -0.0242(3) 0.5073(3) 0.2637(4) 0.061 Uiso 1 calc R .
C15 C 0.0584(3) 0.4549(3) 0.3275(4) 0.0457(14) Uani 1 d . .
H15 H 0.0384(3) 0.4363(3) 0.3585(4) 0.061 Uiso 1 calc R .
C16 C 0.1322(3) 0.4475(3) 0.3267(3) 0.0418(13) Uani 1 d . .
C17 C 0.1871(3) 0.4151(3) 0.3774(3) 0.0439(13) Uani 1 d . .
C18 C 0.2610(3) 0.4125(3) 0.3813(4) 0.0445(13) Uani 1 d . .
C19 C 0.3193(3) 0.3902(3) 0.4438(4) 0.0492(15) Uani 1 d . .
H19 H 0.3156(3) 0.3751(3) 0.4881(4) 0.065 Uiso 1 calc R .
C20 C 0.3814(3) 0.3951(3) 0.4266(4) 0.0486(15) Uani 1 d . .
H20 H 0.4280(3) 0.3833(3) 0.4563(4) 0.065 Uiso 1 calc R .
C21 C 0.4874(3) 0.4147(3) 0.3517(4) 0.0499(15) Uani 1 d . .
C22 C 0.5093(4) 0.3503(4) 0.3326(5) 0.065(2) Uani 1 d . .
H22 H 0.4755(4) 0.3180(4) 0.2952(5) 0.087 Uiso 1 calc R .
C23 C 0.5806(4) 0.3343(3) 0.3684(5) 0.064(2) Uani 1 d . .
H23 H 0.5943(4) 0.2911(3) 0.3541(5) 0.086 Uiso 1 calc R .
C24 C 0.6319(3) 0.3796(3) 0.4242(4) 0.055(2) Uani 1 d D .
C25 C 0.6122(3) 0.4442(4) 0.4427(5) 0.067(2) Uani 1 d . .
H25 H 0.6466(3) 0.4763(4) 0.4794(5) 0.089 Uiso 1 calc R .
C26 C 0.5405(4) 0.4604(4) 0.4059(5) 0.069(2) Uani 1 d . .
H26 H 0.5275(4) 0.5040(4) 0.4182(5) 0.091 Uiso 1 calc R .
C27 C 0.7555(3) 0.4067(3) 0.5157(4) 0.066(2) Uani 1 d D .
H27A H 0.7393(3) 0.4311(3) 0.5604(4) 0.087 Uiso 1 calc R .
H27B H 0.7639(3) 0.4373(3) 0.4860(4) 0.087 Uiso 1 calc R .
C28 C 0.8260(3) 0.3720(4) 0.5519(4) 0.068(2) Uani 1 d D .
H28A H 0.8136(3) 0.3342(4) 0.5680(4) 0.091 Uiso 1 calc R .
H28B H 0.8564(3) 0.4016(4) 0.6026(4) 0.091 Uiso 1 calc R .
C29 C 0.8718(3) 0.3485(3) 0.4961(4) 0.067(2) Uani 1 d D .
C30 C 0.8308(5) 0.2977(5) 0.4176(6) 0.117(4) Uani 1 d D .
H30A H 0.7868(5) 0.3161(5) 0.3864(6) 0.175 Uiso 1 calc R .
H30B H 0.8186(5) 0.2599(5) 0.4330(6) 0.175 Uiso 1 calc R .
H30C H 0.8612(5) 0.2848(5) 0.3839(6) 0.175 Uiso 1 calc R .
C31 C 0.9426(4) 0.3232(5) 0.5498(6) 0.096(3) Uani 1 d D .
H31A H 0.9661(4) 0.3572(5) 0.5983(6) 0.144 Uiso 1 calc R .
H31B H 0.9745(4) 0.3107(5) 0.5179(6) 0.144 Uiso 1 calc R .
H31C H 0.9319(4) 0.2859(5) 0.5669(6) 0.144 Uiso 1 calc R .
C32 C 0.9372(5) 0.4036(6) 0.4342(7) 0.122(4) Uani 1 d D .
H32A H 0.9428(5) 0.4457(6) 0.4241(7) 0.183 Uiso 1 calc R .
H32B H 0.9196(5) 0.3718(6) 0.3818(7) 0.183 Uiso 1 calc R .
H32C H 0.9835(5) 0.3905(6) 0.4681(7) 0.183 Uiso 1 calc R .
C33 C 0.2918(3) 0.5732(3) 0.0385(4) 0.054(2) Uani 1 d . .
C34 C 0.3025(4) 0.5896(4) -0.0175(4) 0.062(2) Uani 1 d . .
C35 C 0.3149(5) 0.5292(5) -0.1830(5) 0.097(3) Uani 1 d D .
H35 H 0.2677(5) 0.5080(5) -0.1948(5) 0.129 Uiso 1 calc R .
C36 C 0.3729(7) 0.4817(6) -0.1467(8) 0.161(5) Uani 1 d D .
H36A H 0.3714(7) 0.4787(6) -0.0934(8) 0.242 Uiso 1 calc R .
H36B H 0.4204(7) 0.4975(6) -0.1396(8) 0.242 Uiso 1 calc R .
H36C H 0.3631(7) 0.4391(6) -0.1842(8) 0.242 Uiso 1 calc R .
C37 C 0.3169(7) 0.5343(8) -0.2682(6) 0.153(6) Uani 1 d D .
H37A H 0.2804(7) 0.5641(8) -0.2906(6) 0.230 Uiso 1 calc R .
H37B H 0.3071(7) 0.4918(8) -0.3059(6) 0.230 Uiso 1 calc R .
H37C H 0.3643(7) 0.5503(8) -0.2613(6) 0.230 Uiso 1 calc R .
C38 C 0.4027(6) 0.6598(6) -0.0672(7) 0.126(4) Uani 1 d D .
H38 H 0.3928(6) 0.7003(6) -0.0316(7) 0.168 Uiso 1 calc R .
C39 C 0.4688(6) 0.6302(8) -0.0096(9) 0.183(7) Uani 1 d D .
H39A H 0.4552(6) 0.6175(8) 0.0325(9) 0.274 Uiso 1 calc R .
H39B H 0.5081(6) 0.6623(8) 0.0167(9) 0.274 Uiso 1 calc R .
H39C H 0.4842(6) 0.5924(8) -0.0420(9) 0.274 Uiso 1 calc R .
C40 C 0.4195(8) 0.6818(8) -0.1371(10) 0.201(8) Uani 1 d D .
H40A H 0.3764(8) 0.6998(8) -0.1710(10) 0.301 Uiso 1 calc R .
H40B H 0.4342(8) 0.6447(8) -0.1714(10) 0.301 Uiso 1 calc R .
H40C H 0.4581(8) 0.7146(8) -0.1126(10) 0.301 Uiso 1 calc R .
C41 C 0.2371(6) 0.6593(6) -0.1533(7) 0.126(4) Uani 1 d D .
H41 H 0.2422(6) 0.6690(6) -0.2031(7) 0.167 Uiso 1 calc R .
C42 C 0.1637(6) 0.6202(7) -0.1814(7) 0.160(6) Uani 1 d D .
H42A H 0.1656(6) 0.5791(7) -0.2189(7) 0.240 Uiso 1 calc R .
H42B H 0.1242(6) 0.6452(7) -0.2093(7) 0.240 Uiso 1 calc R .
H42C H 0.1560(6) 0.6121(7) -0.1332(7) 0.240 Uiso 1 calc R .
C43 C 0.2344(9) 0.7254(6) -0.0928(10) 0.187(7) Uani 1 d D .
H43A H 0.2798(9) 0.7494(6) -0.0756(10) 0.280 Uiso 1 calc R .
H43B H 0.2268(9) 0.7173(6) -0.0446(10) 0.280 Uiso 1 calc R .
H43C H 0.1950(9) 0.7505(6) -0.1206(10) 0.280 Uiso 1 calc R .
C44 C -0.0124(3) 0.5804(3) 0.1581(3) 0.0448(14) Uani 1 d . .
C45 C -0.0738(3) 0.5427(3) 0.1033(4) 0.0495(15) Uani 1 d . .
H45 H -0.0689(3) 0.4980(3) 0.0836(4) 0.066 Uiso 1 calc R .
C46 C -0.1422(3) 0.5698(3) 0.0773(4) 0.0513(15) Uani 1 d . .
H46 H -0.1826(3) 0.5433(3) 0.0413(4) 0.068 Uiso 1 calc R .
C47 C -0.1500(3) 0.6360(3) 0.1050(4) 0.0465(14) Uani 1 d D .
C48 C -0.0899(3) 0.6741(3) 0.1605(4) 0.054(2) Uani 1 d . .
H48 H -0.0953(3) 0.7187(3) 0.1804(4) 0.072 Uiso 1 calc R .
C49 C -0.0216(3) 0.6470(3) 0.1867(4) 0.0517(15) Uani 1 d . .
H49 H 0.0183(3) 0.6735(3) 0.2238(4) 0.069 Uiso 1 calc R .
C50 C -0.2743(3) 0.6346(3) 0.0141(4) 0.059(2) Uani 1 d D .
H50A H -0.2941(3) 0.6001(3) 0.0294(4) 0.078 Uiso 1 calc R .
H50B H -0.2580(3) 0.6148(3) -0.0323(4) 0.078 Uiso 1 calc R .
C51 C -0.3328(3) 0.6845(3) -0.0113(5) 0.065(2) Uani 1 d D .
H51A H -0.3407(3) 0.7094(3) 0.0390(5) 0.086 Uiso 1 calc R .
H51B H -0.3779(3) 0.6604(3) -0.0467(5) 0.086 Uiso 1 calc R .
C52 C -0.3189(3) 0.7337(3) -0.0571(4) 0.060(2) Uani 1 d D .
C53 C -0.2495(4) 0.7764(4) -0.0067(5) 0.079(2) Uani 1 d D .
H53A H -0.2080(4) 0.7489(4) 0.0058(5) 0.119 Uiso 1 calc R .
H53B H -0.2541(4) 0.8018(4) 0.0446(5) 0.119 Uiso 1 calc R .
H53C H -0.2431(4) 0.8054(4) -0.0388(5) 0.119 Uiso 1 calc R .
C54 C -0.3857(5) 0.7770(5) -0.0774(6) 0.093(3) Uani 1 d D .
H54A H -0.4288(5) 0.7498(5) -0.1090(6) 0.139 Uiso 1 calc R .
H54B H -0.3796(5) 0.8060(5) -0.1098(6) 0.139 Uiso 1 calc R .
H54C H -0.3906(5) 0.8024(5) -0.0264(6) 0.139 Uiso 1 calc R .
C55 C -0.3098(4) 0.7284(4) -0.1940(4) 0.072(2) Uani 1 d D .
H55A H -0.3048(4) 0.6978(4) -0.2420(4) 0.108 Uiso 1 calc R .
H55B H -0.2691(4) 0.7591(4) -0.1699(4) 0.108 Uiso 1 calc R .
H55C H -0.3544(4) 0.7516(4) -0.2109(4) 0.108 Uiso 1 calc R .
C56 C 0.1390(3) 0.3426(4) 0.1326(5) 0.067(2) Uani 1 d D .
H56A H 0.1364(3) 0.3467(4) 0.1878(5) 0.089 Uiso 1 calc R .
H56B H 0.1480(3) 0.2972(4) 0.1105(5) 0.089 Uiso 1 calc R .
C57 C 0.0684(4) 0.3640(5) 0.0752(5) 0.086(2) Uani 1 d D .
H57A H 0.0285(4) 0.3370(5) 0.0708(5) 0.129 Uiso 1 calc R .
H57B H 0.0717(4) 0.3596(5) 0.0207(5) 0.129 Uiso 1 calc R .
H57C H 0.0603(4) 0.4091(5) 0.0976(5) 0.129 Uiso 1 calc R .
C58 C 0.1700(3) 0.3848(3) 0.4391(3) 0.0423(13) Uani 1 d . .
C59 C 0.1557(3) 0.4267(3) 0.5057(4) 0.0482(14) Uani 1 d . .
H59 H 0.1522(3) 0.4715(3) 0.5080(4) 0.064 Uiso 1 calc R .
C60 C 0.1464(3) 0.4029(3) 0.5685(4) 0.0503(15) Uani 1 d . .
C61 C 0.1311(4) 0.4403(4) 0.6461(4) 0.069(2) Uani 1 d . .
H61A H 0.0799(4) 0.4511(4) 0.6331(4) 0.092 Uiso 1 calc R .
H61B H 0.1608(4) 0.4803(4) 0.6722(4) 0.092 Uiso 1 calc R .
C62 C 0.1523(5) 0.3910(5) 0.7019(5) 0.090(3) Uani 1 d . .
H62A H 0.1216(5) 0.3953(5) 0.7359(5) 0.120 Uiso 1 calc R .
H62B H 0.2029(5) 0.3982(5) 0.7386(5) 0.120 Uiso 1 calc R .
C63 C 0.1414(4) 0.3226(4) 0.6428(4) 0.069(2) Uani 1 d . .
H63A H 0.1779(4) 0.2927(4) 0.6666(4) 0.092 Uiso 1 calc R .
H63B H 0.0931(4) 0.3043(4) 0.6301(4) 0.092 Uiso 1 calc R .
C64 C 0.1506(3) 0.3364(4) 0.5649(4) 0.053(2) Uani 1 d . .
C65 C 0.1614(3) 0.2935(3) 0.4987(4) 0.053(2) Uani 1 d . .
H65 H 0.1624(3) 0.2486(3) 0.4961(4) 0.070 Uiso 1 calc R .
C66 C 0.1711(3) 0.3170(3) 0.4344(4) 0.0459(14) Uani 1 d . .
Zn2 Zn 0.20689(4) 0.14157(4) 0.20547(5) 0.0512(2) Uani 1 d . .
Si2 Si 0.3042(2) -0.06186(14) -0.1852(2) 0.0938(8) Uani 1 d . .
O6 O 0.6730(3) 0.1057(3) 0.5455(5) 0.126(3) Uani 1 d D .
O7 O 0.8547(4) 0.2355(4) 0.6596(5) 0.120(2) Uani 1 d D .
O8 O -0.2634(3) 0.1597(4) -0.1291(6) 0.164(4) Uani 1 d D .
O9 O -0.4985(4) 0.1558(5) -0.2667(7) 0.170(4) Uani 1 d D .
O10 O 0.1730(3) 0.0659(3) 0.2473(3) 0.0762(14) Uani 1 d D .
N5 N 0.1253(3) 0.2064(3) 0.2150(3) 0.0503(12) Uani 1 d . .
N6 N 0.2733(3) 0.1912(3) 0.3215(3) 0.0509(12) Uani 1 d . .
N7 N 0.2990(3) 0.1006(3) 0.1841(3) 0.0547(13) Uani 1 d . .
N8 N 0.1504(3) 0.1125(3) 0.0788(3) 0.0577(14) Uani 1 d . .
C67 C 0.1250(3) 0.2515(3) 0.2858(4) 0.0480(14) Uani 1 d . .
C68 C 0.1829(3) 0.2671(3) 0.3629(4) 0.0490(15) Uani 1 d . .
C69 C 0.2507(3) 0.2354(3) 0.3796(4) 0.0491(15) Uani 1 d . .
C70 C 0.3083(4) 0.2454(3) 0.4603(4) 0.054(2) Uani 1 d . .
H70 H 0.3063(4) 0.2718(3) 0.5103(4) 0.072 Uiso 1 calc R .
C71 C 0.3652(4) 0.2098(3) 0.4502(4) 0.058(2) Uani 1 d . .
H71 H 0.4101(4) 0.2072(3) 0.4914(4) 0.077 Uiso 1 calc R .
C72 C 0.3433(3) 0.1767(3) 0.3634(4) 0.052(2) Uani 1 d . .
C73 C 0.3880(4) 0.1354(3) 0.3259(5) 0.058(2) Uani 1 d . .
C74 C 0.3677(4) 0.1025(3) 0.2430(4) 0.054(2) Uani 1 d . .
C75 C 0.4166(4) 0.0647(4) 0.2029(5) 0.071(2) Uani 1 d . .
H75 H 0.4659(4) 0.0578(4) 0.2289(5) 0.095 Uiso 1 calc R .
C76 C 0.3773(4) 0.0420(4) 0.1220(5) 0.065(2) Uani 1 d . .
H76 H 0.3946(4) 0.0166(4) 0.0816(5) 0.086 Uiso 1 calc R .
C77 C 0.3031(4) 0.0640(3) 0.1084(5) 0.057(2) Uani 1 d . .
C78 C 0.2454(4) 0.0503(3) 0.0334(4) 0.056(2) Uani 1 d . .
C79 C 0.1742(4) 0.0720(3) 0.0192(4) 0.056(2) Uani 1 d . .
C80 C 0.1153(4) 0.0576(4) -0.0590(5) 0.073(2) Uani 1 d . .
H80 H 0.1174(4) 0.0318(4) -0.1091(5) 0.096 Uiso 1 calc R .
C81 C 0.0551(4) 0.0886(4) -0.0466(5) 0.069(2) Uani 1 d . .
H81 H 0.0086(4) 0.0877(4) -0.0865(5) 0.091 Uiso 1 calc R .
C82 C 0.0775(4) 0.1228(3) 0.0399(4) 0.058(2) Uani 1 d . .
C83 C 0.0329(4) 0.1629(3) 0.0769(4) 0.056(2) Uani 1 d . .
C84 C 0.0561(4) 0.2031(3) 0.1584(4) 0.056(2) Uani 1 d . .
C85 C 0.0110(4) 0.2482(3) 0.1944(4) 0.060(2) Uani 1 d . .
H85 H -0.0384(4) 0.2552(3) 0.1685(4) 0.080 Uiso 1 calc R .
C86 C 0.0527(4) 0.2780(4) 0.2717(4) 0.060(2) Uani 1 d . .
H86 H 0.0380(4) 0.3099(4) 0.3094(4) 0.080 Uiso 1 calc R .
C87 C 0.4646(4) 0.1280(4) 0.3809(5) 0.062(2) Uani 1 d . .
C88 C 0.4848(5) 0.0728(4) 0.4120(6) 0.094(3) Uani 1 d . .
H88 H 0.4509(5) 0.0386(4) 0.3967(6) 0.125 Uiso 1 calc R .
C89 C 0.5557(5) 0.0676(5) 0.4663(7) 0.110(4) Uani 1 d . .
H89 H 0.5681(5) 0.0298(5) 0.4867(7) 0.147 Uiso 1 calc R .
C90 C 0.6064(4) 0.1156(4) 0.4900(5) 0.085(3) Uani 1 d D .
C91 C 0.5882(5) 0.1698(5) 0.4593(6) 0.101(3) Uani 1 d . .
H91 H 0.6231(5) 0.2030(5) 0.4736(6) 0.135 Uiso 1 calc R .
C92 C 0.5167(4) 0.1763(5) 0.4060(6) 0.095(3) Uani 1 d . .
H92 H 0.5046(4) 0.2148(5) 0.3872(6) 0.126 Uiso 1 calc R .
C93 C 0.7318(5) 0.1508(5) 0.5651(8) 0.131(4) Uani 1 d D .
H93A H 0.7180(5) 0.1954(5) 0.5834(8) 0.175 Uiso 1 calc R .
H93B H 0.7463(5) 0.1480(5) 0.5168(8) 0.175 Uiso 1 calc R .
C94 C 0.7946(5) 0.1295(5) 0.6366(8) 0.129(4) Uani 1 d D .
H94A H 0.7824(5) 0.1392(5) 0.6873(8) 0.171 Uiso 1 calc R .
H94B H 0.8013(5) 0.0826(5) 0.6214(8) 0.171 Uiso 1 calc R .
C95 C 0.8649(5) 0.1667(4) 0.6518(6) 0.108(3) Uani 1 d D .
C96 C 0.8938(8) 0.1486(7) 0.5785(9) 0.166(6) Uani 1 d D .
H96A H 0.8571(8) 0.1568(7) 0.5290(9) 0.248 Uiso 1 calc R .
H96B H 0.9056(8) 0.1029(7) 0.5693(9) 0.248 Uiso 1 calc R .
H96C H 0.9370(8) 0.1748(7) 0.5915(9) 0.248 Uiso 1 calc R .
C97 C 0.9248(5) 0.1530(6) 0.7285(8) 0.141(5) Uani 1 d D .
H97A H 0.9688(5) 0.1765(6) 0.7378(8) 0.212 Uiso 1 calc R .
H97B H 0.9336(5) 0.1067(6) 0.7198(8) 0.212 Uiso 1 calc R .
H97C H 0.9098(5) 0.1671(6) 0.7764(8) 0.212 Uiso 1 calc R .
C98 C 0.8313(6) 0.2680(5) 0.7276(6) 0.115(4) Uani 1 d D .
H98A H 0.8259(6) 0.3139(5) 0.7281(6) 0.172 Uiso 1 calc R .
H98B H 0.8671(6) 0.2628(5) 0.7795(6) 0.172 Uiso 1 calc R .
H98C H 0.7853(6) 0.2492(5) 0.7209(6) 0.172 Uiso 1 calc R .
C99 C 0.2619(4) 0.0113(4) -0.0379(5) 0.066(2) Uani 1 d . .
C100 C 0.2768(5) -0.0199(4) -0.0956(5) 0.077(2) Uani 1 d . .
C101 C 0.2186(8) -0.1061(7) -0.2689(7) 0.149(5) Uani 1 d D .
H101 H 0.2329(8) -0.1323(7) -0.3150(7) 0.199 Uiso 1 calc R .
C102 C 0.1874(10) -0.1536(8) -0.2335(10) 0.194(7) Uani 1 d D .
H10A H 0.2245(10) -0.1832(8) -0.2121(10) 0.292 Uiso 1 calc R .
H10B H 0.1466(10) -0.1783(8) -0.2772(10) 0.292 Uiso 1 calc R .
H10C H 0.1715(10) -0.1290(8) -0.1893(10) 0.292 Uiso 1 calc R .
C103 C 0.1612(10) -0.0574(9) -0.3043(11) 0.241(10) Uani 1 d D .
H10D H 0.1825(10) -0.0287(9) -0.3258(11) 0.361 Uiso 1 calc R .
H10E H 0.1452(10) -0.0319(9) -0.2607(11) 0.361 Uiso 1 calc R .
H10F H 0.1202(10) -0.0812(9) -0.3485(11) 0.361 Uiso 1 calc R .
C104 C 0.3375(10) 0.0062(8) -0.2196(9) 0.168(6) Uani 1 d D .
H104 H 0.2949(10) 0.0339(8) -0.2349(9) 0.223 Uiso 1 calc R .
C105 C 0.3948(11) 0.0512(11) -0.1461(13) 0.256(12) Uani 1 d D .
H10G H 0.3778(11) 0.0633(11) -0.0995(13) 0.384 Uiso 1 calc R .
H10H H 0.4027(11) 0.0901(11) -0.1623(13) 0.384 Uiso 1 calc R .
H10I H 0.4399(11) 0.0285(11) -0.1303(13) 0.384 Uiso 1 calc R .
C106 C 0.3536(12) -0.0195(11) -0.3017(11) 0.295(15) Uani 1 d D .
H10J H 0.3134(12) -0.0469(11) -0.3421(11) 0.443 Uiso 1 calc R .
H10K H 0.3973(12) -0.0445(11) -0.2909(11) 0.443 Uiso 1 calc R .
H10L H 0.3602(12) 0.0170(11) -0.3230(11) 0.443 Uiso 1 calc R .
C107 C 0.3699(8) -0.1251(7) -0.1532(7) 0.146(5) Uani 1 d D .
H107 H 0.3424(8) -0.1562(7) -0.1403(7) 0.194 Uiso 1 calc R .
C108 C 0.4349(9) -0.1037(10) -0.0747(10) 0.248(12) Uani 1 d D .
H10M H 0.4189(9) -0.0777(10) -0.0313(10) 0.372 Uiso 1 calc R .
H10N H 0.4683(9) -0.0781(10) -0.0853(10) 0.372 Uiso 1 calc R .
H10O H 0.4590(9) -0.1417(10) -0.0572(10) 0.372 Uiso 1 calc R .
C109 C 0.3973(8) -0.1664(6) -0.2207(8) 0.163(6) Uani 1 d D .
H10P H 0.3566(8) -0.1806(6) -0.2715(8) 0.245 Uiso 1 calc R .
H10Q H 0.4217(8) -0.2040(6) -0.2024(8) 0.245 Uiso 1 calc R .
H10R H 0.4309(8) -0.1404(6) -0.2307(8) 0.245 Uiso 1 calc R .
C110 C -0.0459(4) 0.1636(3) 0.0253(4) 0.060(2) Uani 1 d . .
C111 C -0.0929(5) 0.1155(5) 0.0192(7) 0.116(4) Uani 1 d . .
H111 H -0.0753(5) 0.0834(5) 0.0494(7) 0.155 Uiso 1 calc R .
C112 C -0.1660(5) 0.1128(6) -0.0301(9) 0.164(7) Uani 1 d . .
H112 H -0.1965(5) 0.0794(6) -0.0324(9) 0.219 Uiso 1 calc R .
C113 C -0.1935(4) 0.1592(5) -0.0758(6) 0.101(3) Uani 1 d D .
C114 C -0.1474(4) 0.2083(4) -0.0688(5) 0.079(2) Uani 1 d . .
H114 H -0.1652(4) 0.2411(4) -0.0977(5) 0.105 Uiso 1 calc R .
C115 C -0.0753(4) 0.2099(4) -0.0198(5) 0.073(2) Uani 1 d . .
H115 H -0.0451(4) 0.2438(4) -0.0169(5) 0.097 Uiso 1 calc R .
C116 C -0.3108(7) 0.1037(7) -0.1444(14) 0.259(13) Uani 1 d D .
H11A H -0.3259(7) 0.1057(7) -0.0967(14) 0.345 Uiso 1 calc R .
H11B H -0.2857(7) 0.0630(7) -0.1544(14) 0.345 Uiso 1 calc R .
C117 C -0.3822(7) 0.1080(8) -0.2278(14) 0.221(10) Uani 1 d . .
H11C H -0.3663(7) 0.1132(8) -0.2726(14) 0.293 Uiso 1 calc R .
H11D H -0.4120(7) 0.0680(8) -0.2469(14) 0.293 Uiso 1 calc R .
C118 C -0.4261(6) 0.1667(8) -0.2037(12) 0.177(8) Uani 1 d D .
C119 C -0.4423(12) 0.1548(15) -0.1240(15) 0.322(19) Uani 1 d . .
H11E H -0.4640(12) 0.1118(15) -0.1374(15) 0.482 Uiso 1 calc R .
H11F H -0.4753(12) 0.1873(15) -0.1096(15) 0.482 Uiso 1 calc R .
H11G H -0.3974(12) 0.1583(15) -0.0775(15) 0.482 Uiso 1 calc R .
C120 C -0.3935(9) 0.2289(8) -0.1947(16) 0.282(15) Uani 1 d . .
H12A H -0.4240(9) 0.2636(8) -0.1796(16) 0.424 Uiso 1 calc R .
H12B H -0.3886(9) 0.2310(8) -0.2467(16) 0.424 Uiso 1 calc R .
H12C H -0.3461(9) 0.2338(8) -0.1518(16) 0.424 Uiso 1 calc R .
C121 C -0.5071(10) 0.1404(11) -0.3536(8) 0.222(9) Uani 1 d D .
H12D H -0.5582(10) 0.1347(11) -0.3866(8) 0.333 Uiso 1 calc R .
H12E H -0.4824(10) 0.1006(11) -0.3666(8) 0.333 Uiso 1 calc R .
H12F H -0.4866(10) 0.1756(11) -0.3659(8) 0.333 Uiso 1 calc R .
C122 C 0.1059(7) 0.0265(8) 0.2044(9) 0.121(5) Uani 0.70 d PDU 1
H12G H 0.1150(7) -0.0185(8) 0.2097(9) 0.162 Uiso 0.70 calc PR 1
H12H H 0.0884(7) 0.0266(8) 0.1454(9) 0.162 Uiso 0.70 calc PR 1
C123 C 0.0466(9) 0.0557(9) 0.2438(12) 0.145(6) Uani 0.70 d PDU 1
H12I H 0.0022(9) 0.0297(9) 0.2155(12) 0.217 Uiso 0.70 calc PR 1
H12J H 0.0374(9) 0.1001(9) 0.2380(12) 0.217 Uiso 0.70 calc PR 1
H12K H 0.0640(9) 0.0551(9) 0.3021(12) 0.217 Uiso 0.70 calc PR 1
C222 C 0.1774(20) -0.0028(7) 0.2086(21) 0.122(8) Uani 0.30 d PDU 2
H22A H 0.1760(20) -0.0080(7) 0.1516(21) 0.162 Uiso 0.30 calc PR 2
H22B H 0.1373(20) -0.0284(7) 0.2081(21) 0.162 Uiso 0.30 calc PR 2
C223 C 0.2511(21) -0.0244(22) 0.2633(28) 0.152(12) Uani 0.30 d PDU 2
H22C H 0.2579(21) -0.0698(22) 0.2413(28) 0.227 Uiso 0.30 calc PR 2
H22D H 0.2516(21) -0.0184(22) 0.3195(28) 0.227 Uiso 0.30 calc PR 2
H22E H 0.2900(21) 0.0017(22) 0.2633(28) 0.227 Uiso 0.30 calc PR 2
H5O H 0.2454 0.3597 0.1425 0.100 Uiso 1 d . .
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'
Si Si 0.0817 0.0704 '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
N3 Zn1 N1 161.7(2) . . ?
N3 Zn1 N2 89.3(2) . . ?
N1 Zn1 N2 88.4(2) . . ?
N3 Zn1 N4 88.6(2) . . ?
N1 Zn1 N4 89.2(2) . . ?
N2 Zn1 N4 165.4(2) . . ?
N3 Zn1 O5 101.0(2) . . ?
N1 Zn1 O5 97.3(2) . . ?
N2 Zn1 O5 95.4(2) . . ?
N4 Zn1 O5 99.2(2) . . ?
C34 Si1 C38 107.5(4) . . ?
C34 Si1 C35 106.7(4) . . ?
C38 Si1 C35 116.7(5) . . ?
C34 Si1 C41 105.7(4) . . ?
C38 Si1 C41 109.4(6) . . ?
C35 Si1 C41 110.2(5) . . ?
C24 O1 C27 117.5(5) . . ?
C32 O2 C29 116.3(7) . . ?
C47 O3 C50 117.6(5) . . ?
C55 O4 C52 115.7(5) . . ?
C56 O5 Zn1 121.2(4) . . ?
C18 N1 C1 106.2(5) . . ?
C18 N1 Zn1 126.7(4) . . ?
C1 N1 Zn1 127.0(4) . . ?
C3 N2 C6 105.9(5) . . ?
C3 N2 Zn1 127.9(4) . . ?
C6 N2 Zn1 125.5(4) . . ?
C8 N3 C11 106.1(5) . . ?
C8 N3 Zn1 126.1(4) . . ?
C11 N3 Zn1 127.1(4) . . ?
C13 N4 C16 107.9(4) . . ?
C13 N4 Zn1 126.1(4) . . ?
C16 N4 Zn1 124.9(4) . . ?
N1 C1 C2 126.3(5) . . ?
N1 C1 C20 109.5(5) . . ?
C2 C1 C20 124.3(5) . . ?
C3 C2 C1 124.5(5) . . ?
C3 C2 C21 118.2(5) . . ?
C1 C2 C21 117.2(5) . . ?
N2 C3 C2 124.9(5) . . ?
N2 C3 C4 110.0(5) . . ?
C2 C3 C4 125.1(6) . . ?
C5 C4 C3 107.5(6) . . ?
C4 C5 C6 106.9(5) . . ?
N2 C6 C7 124.7(5) . . ?
N2 C6 C5 109.7(5) . . ?
C7 C6 C5 125.4(5) . . ?
C8 C7 C6 126.0(5) . . ?
C8 C7 C33 116.9(6) . . ?
C6 C7 C33 117.1(5) . . ?
N3 C8 C7 125.3(5) . . ?
N3 C8 C9 110.0(5) . . ?
C7 C8 C9 124.7(5) . . ?
C10 C9 C8 107.6(5) . . ?
C9 C10 C11 106.7(5) . . ?
N3 C11 C12 125.8(5) . . ?
N3 C11 C10 109.6(5) . . ?
C12 C11 C10 124.6(5) . . ?
C13 C12 C11 124.4(5) . . ?
C13 C12 C44 118.2(5) . . ?
C11 C12 C44 117.4(5) . . ?
N4 C13 C12 126.3(5) . . ?
N4 C13 C14 108.7(5) . . ?
C12 C13 C14 124.9(5) . . ?
C15 C14 C13 107.2(5) . . ?
C14 C15 C16 107.5(5) . . ?
N4 C16 C17 125.9(5) . . ?
N4 C16 C15 108.6(5) . . ?
C17 C16 C15 125.2(5) . . ?
C16 C17 C18 125.0(5) . . ?
C16 C17 C58 118.9(5) . . ?
C18 C17 C58 115.9(5) . . ?
N1 C18 C17 125.3(5) . . ?
N1 C18 C19 110.2(5) . . ?
C17 C18 C19 124.5(5) . . ?
C20 C19 C18 107.2(5) . . ?
C19 C20 C1 106.9(5) . . ?
C26 C21 C22 117.0(6) . . ?
C26 C21 C2 121.1(6) . . ?
C22 C21 C2 121.9(6) . . ?
C23 C22 C21 120.3(7) . . ?
C24 C23 C22 122.0(6) . . ?
C23 C24 O1 117.7(6) . . ?
C23 C24 C25 118.9(6) . . ?
O1 C24 C25 123.4(6) . . ?
C24 C25 C26 119.0(6) . . ?
C21 C26 C25 122.8(7) . . ?
O1 C27 C28 108.8(5) . . ?
C27 C28 C29 117.3(6) . . ?
O2 C29 C30 111.4(7) . . ?
O2 C29 C31 110.1(6) . . ?
C30 C29 C31 113.0(7) . . ?
O2 C29 C28 102.8(5) . . ?
C30 C29 C28 112.1(6) . . ?
C31 C29 C28 106.9(6) . . ?
C34 C33 C7 176.9(7) . . ?
C33 C34 Si1 176.1(7) . . ?
C36 C35 C37 109.9(9) . . ?
C36 C35 Si1 113.6(7) . . ?
C37 C35 Si1 115.5(8) . . ?
C39 C38 C40 113.1(10) . . ?
C39 C38 Si1 114.2(8) . . ?
C40 C38 Si1 112.6(9) . . ?
C43 C41 C42 109.7(10) . . ?
C43 C41 Si1 112.8(9) . . ?
C42 C41 Si1 111.0(8) . . ?
C45 C44 C49 117.7(5) . . ?
C45 C44 C12 121.5(5) . . ?
C49 C44 C12 120.8(5) . . ?
C46 C45 C44 121.9(6) . . ?
C47 C46 C45 119.6(6) . . ?
O3 C47 C46 124.9(6) . . ?
O3 C47 C48 115.7(5) . . ?
C46 C47 C48 119.4(5) . . ?
C47 C48 C49 121.0(6) . . ?
C48 C49 C44 120.5(6) . . ?
O3 C50 C51 108.3(5) . . ?
C50 C51 C52 118.2(5) . . ?
O4 C52 C54 110.5(5) . . ?
O4 C52 C53 109.9(5) . . ?
C54 C52 C53 110.1(6) . . ?
O4 C52 C51 104.9(5) . . ?
C54 C52 C51 108.2(5) . . ?
C53 C52 C51 113.2(5) . . ?
O5 C56 C57 106.9(6) . . ?
C59 C58 C66 118.7(5) . . ?
C59 C58 C17 117.9(5) . . ?
C66 C58 C17 123.4(5) . . ?
C60 C59 C58 120.9(6) . . ?
C64 C60 C59 119.8(6) . . ?
C64 C60 C61 111.3(6) . . ?
C59 C60 C61 128.9(6) . . ?
C60 C61 C62 102.1(6) . . ?
C61 C62 C63 106.3(6) . . ?
C64 C63 C62 102.7(6) . . ?
C65 C64 C60 120.9(6) . . ?
C65 C64 C63 129.2(6) . . ?
C60 C64 C63 109.9(6) . . ?
C64 C65 C66 120.0(6) . . ?
C65 C66 C58 119.6(6) . . ?
C65 C66 C68 117.5(6) . . ?
C58 C66 C68 122.9(5) . . ?
N6 Zn2 N5 89.3(2) . . ?
N6 Zn2 N7 88.4(2) . . ?
N5 Zn2 N7 161.8(2) . . ?
N6 Zn2 N8 164.0(2) . . ?
N5 Zn2 N8 88.7(2) . . ?
N7 Zn2 N8 88.6(2) . . ?
N6 Zn2 O10 96.0(2) . . ?
N5 Zn2 O10 98.1(2) . . ?
N7 Zn2 O10 100.1(2) . . ?
N8 Zn2 O10 100.0(2) . . ?
C107 Si2 C100 108.7(4) . . ?
C107 Si2 C104 116.9(7) . . ?
C100 Si2 C104 105.2(5) . . ?
C107 Si2 C101 107.2(7) . . ?
C100 Si2 C101 106.5(5) . . ?
C104 Si2 C101 111.9(7) . . ?
C90 O6 C93 119.0(7) . . ?
C95 O7 C98 115.2(8) . . ?
C113 O8 C116 117.3(8) . . ?
C121 O9 C118 120.2(14) . . ?
C222 O10 Zn2 121.3(14) . . ?
C122 O10 Zn2 125.7(7) . . ?
C84 N5 C67 106.7(5) . . ?
C84 N5 Zn2 125.8(4) . . ?
C67 N5 Zn2 126.2(4) . . ?
C72 N6 C69 105.9(5) . . ?
C72 N6 Zn2 126.7(4) . . ?
C69 N6 Zn2 125.9(4) . . ?
C74 N7 C77 107.1(6) . . ?
C74 N7 Zn2 126.1(4) . . ?
C77 N7 Zn2 126.8(5) . . ?
C82 N8 C79 106.8(6) . . ?
C82 N8 Zn2 125.3(4) . . ?
C79 N8 Zn2 127.3(5) . . ?
N5 C67 C68 126.8(6) . . ?
N5 C67 C86 109.1(6) . . ?
C68 C67 C86 123.9(6) . . ?
C67 C68 C69 123.8(6) . . ?
C67 C68 C66 118.9(5) . . ?
C69 C68 C66 117.2(5) . . ?
N6 C69 C68 125.8(6) . . ?
N6 C69 C70 109.1(5) . . ?
C68 C69 C70 125.1(6) . . ?
C71 C70 C69 107.6(6) . . ?
C70 C71 C72 106.6(6) . . ?
N6 C72 C73 124.2(6) . . ?
N6 C72 C71 110.8(6) . . ?
C73 C72 C71 125.0(6) . . ?
C74 C73 C72 125.9(6) . . ?
C74 C73 C87 117.5(6) . . ?
C72 C73 C87 116.6(6) . . ?
N7 C74 C73 125.9(6) . . ?
N7 C74 C75 108.8(6) . . ?
C73 C74 C75 125.4(6) . . ?
C76 C75 C74 107.5(6) . . ?
C75 C76 C77 108.0(6) . . ?
C78 C77 N7 125.2(6) . . ?
C78 C77 C76 126.0(6) . . ?
N7 C77 C76 108.7(6) . . ?
C77 C78 C79 126.5(6) . . ?
C77 C78 C99 116.1(6) . . ?
C79 C78 C99 117.3(6) . . ?
N8 C79 C78 124.8(6) . . ?
N8 C79 C80 109.4(6) . . ?
C78 C79 C80 125.8(6) . . ?
C81 C80 C79 107.5(7) . . ?
C80 C81 C82 106.7(7) . . ?
N8 C82 C83 125.7(6) . . ?
N8 C82 C81 109.6(6) . . ?
C83 C82 C81 124.7(6) . . ?
C82 C83 C84 125.5(6) . . ?
C82 C83 C110 117.0(6) . . ?
C84 C83 C110 117.6(6) . . ?
N5 C84 C83 125.2(6) . . ?
N5 C84 C85 109.4(6) . . ?
C83 C84 C85 125.4(6) . . ?
C86 C85 C84 107.6(6) . . ?
C85 C86 C67 107.2(6) . . ?
C92 C87 C88 116.7(7) . . ?
C92 C87 C73 122.1(7) . . ?
C88 C87 C73 121.1(7) . . ?
C87 C88 C89 120.7(8) . . ?
C90 C89 C88 121.7(9) . . ?
C89 C90 C91 118.7(7) . . ?
C89 C90 O6 116.2(8) . . ?
C91 C90 O6 125.0(8) . . ?
C90 C91 C92 120.2(8) . . ?
C87 C92 C91 122.0(8) . . ?
O6 C93 C94 104.7(7) . . ?
C95 C94 C93 109.0(8) . . ?
O7 C95 C97 110.9(8) . . ?
O7 C95 C94 112.4(8) . . ?
C97 C95 C94 109.8(8) . . ?
O7 C95 C96 101.8(9) . . ?
C97 C95 C96 107.5(10) . . ?
C94 C95 C96 114.0(10) . . ?
C100 C99 C78 178.6(8) . . ?
C99 C100 Si2 175.0(8) . . ?
C103 C101 C102 111.7(15) . . ?
C103 C101 Si2 111.6(10) . . ?
C102 C101 Si2 109.9(9) . . ?
C105 C104 C106 118.3(17) . . ?
C105 C104 Si2 111.5(10) . . ?
C106 C104 Si2 112.2(11) . . ?
C108 C107 C109 108.1(12) . . ?
C108 C107 Si2 116.9(10) . . ?
C109 C107 Si2 116.0(9) . . ?
C111 C110 C115 116.2(7) . . ?
C111 C110 C83 120.2(7) . . ?
C115 C110 C83 123.6(6) . . ?
C110 C111 C112 122.2(8) . . ?
C113 C112 C111 120.2(8) . . ?
O8 C113 C114 116.7(7) . . ?
O8 C113 C112 125.2(8) . . ?
C114 C113 C112 118.1(7) . . ?
C113 C114 C115 120.8(8) . . ?
C114 C115 C110 122.5(7) . . ?
O8 C116 C117 106.1(10) . . ?
C118 C117 C116 107.9(16) . . ?
C120 C118 O9 113.0(13) . . ?
C120 C118 C117 114.0(17) . . ?
O9 C118 C117 105.7(13) . . ?
C120 C118 C119 117.1(21) . . ?
O9 C118 C119 100.8(14) . . ?
C117 C118 C119 104.8(16) . . ?
O10 C122 C123 109.4(11) . . ?
O10 C222 C223 104.8(26) . . ?
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 N3 2.039(5) . ?
Zn1 N1 2.050(5) . ?
Zn1 N2 2.068(5) . ?
Zn1 N4 2.071(4) . ?
Zn1 O5 2.131(4) . ?
Si1 C34 1.832(7) . ?
Si1 C38 1.860(11) . ?
Si1 C35 1.863(10) . ?
Si1 C41 1.878(11) . ?
O1 C24 1.368(6) . ?
O1 C27 1.436(6) . ?
O2 C32 1.419(7) . ?
O2 C29 1.432(7) . ?
O3 C47 1.363(6) . ?
O3 C50 1.432(6) . ?
O4 C55 1.437(6) . ?
O4 C52 1.449(6) . ?
O5 C56 1.452(6) . ?
N1 C18 1.370(7) . ?
N1 C1 1.379(7) . ?
N2 C3 1.367(7) . ?
N2 C6 1.367(7) . ?
N3 C8 1.377(7) . ?
N3 C11 1.381(7) . ?
N4 C13 1.363(7) . ?
N4 C16 1.380(7) . ?
C1 C2 1.408(8) . ?
C1 C20 1.436(8) . ?
C2 C3 1.402(8) . ?
C2 C21 1.488(8) . ?
C3 C4 1.439(8) . ?
C4 C5 1.329(9) . ?
C5 C6 1.452(8) . ?
C6 C7 1.407(9) . ?
C7 C8 1.399(8) . ?
C7 C33 1.447(8) . ?
C8 C9 1.439(8) . ?
C9 C10 1.350(8) . ?
C10 C11 1.456(8) . ?
C11 C12 1.400(8) . ?
C12 C13 1.394(8) . ?
C12 C44 1.493(8) . ?
C13 C14 1.456(7) . ?
C14 C15 1.351(8) . ?
C15 C16 1.444(7) . ?
C16 C17 1.391(8) . ?
C17 C18 1.418(8) . ?
C17 C58 1.511(7) . ?
C18 C19 1.424(8) . ?
C19 C20 1.361(8) . ?
C21 C26 1.375(9) . ?
C21 C22 1.391(9) . ?
C22 C23 1.371(9) . ?
C23 C24 1.361(9) . ?
C24 C25 1.379(9) . ?
C25 C26 1.382(9) . ?
C27 C28 1.522(7) . ?
C28 C29 1.525(7) . ?
C29 C30 1.519(8) . ?
C29 C31 1.524(7) . ?
C33 C34 1.198(8) . ?
C35 C36 1.531(9) . ?
C35 C37 1.535(8) . ?
C38 C39 1.537(9) . ?
C38 C40 1.546(8) . ?
C41 C43 1.543(9) . ?
C41 C42 1.557(9) . ?
C44 C45 1.391(8) . ?
C44 C49 1.391(8) . ?
C45 C46 1.387(8) . ?
C46 C47 1.377(9) . ?
C47 C48 1.380(9) . ?
C48 C49 1.386(8) . ?
C50 C51 1.523(7) . ?
C51 C52 1.535(7) . ?
C52 C54 1.532(7) . ?
C52 C53 1.533(7) . ?
C56 C57 1.513(7) . ?
C58 C59 1.387(8) . ?
C58 C66 1.405(8) . ?
C59 C60 1.380(8) . ?
C60 C64 1.379(9) . ?
C60 C61 1.519(8) . ?
C61 C62 1.532(10) . ?
C62 C63 1.533(12) . ?
C63 C64 1.530(8) . ?
C64 C65 1.362(9) . ?
C65 C66 1.403(8) . ?
C66 C68 1.505(8) . ?
Zn2 N6 2.054(5) . ?
Zn2 N5 2.057(5) . ?
Zn2 N7 2.061(5) . ?
Zn2 N8 2.062(6) . ?
Zn2 O10 2.122(5) . ?
Si2 C107 1.837(12) . ?
Si2 C100 1.844(8) . ?
Si2 C104 1.900(15) . ?
Si2 C101 1.906(14) . ?
O6 C90 1.365(7) . ?
O6 C93 1.422(8) . ?
O7 C95 1.425(8) . ?
O7 C98 1.432(8) . ?
O8 C113 1.360(7) . ?
O8 C116 1.454(8) . ?
O9 C121 1.430(9) . ?
O9 C118 1.450(8) . ?
O10 C222 1.450(10) . ?
O10 C122 1.452(9) . ?
N5 C84 1.364(8) . ?
N5 C67 1.373(8) . ?
N6 C72 1.363(8) . ?
N6 C69 1.380(8) . ?
N7 C74 1.375(8) . ?
N7 C77 1.392(8) . ?
N8 C82 1.376(8) . ?
N8 C79 1.377(8) . ?
C67 C68 1.407(9) . ?
C67 C86 1.446(9) . ?
C68 C69 1.415(8) . ?
C69 C70 1.446(9) . ?
C70 C71 1.342(9) . ?
C71 C72 1.436(9) . ?
C72 C73 1.409(9) . ?
C73 C74 1.378(9) . ?
C73 C87 1.494(9) . ?
C74 C75 1.465(9) . ?
C75 C76 1.338(10) . ?
C76 C77 1.449(9) . ?
C77 C78 1.382(9) . ?
C78 C79 1.393(9) . ?
C78 C99 1.448(10) . ?
C79 C80 1.428(10) . ?
C80 C81 1.368(10) . ?
C81 C82 1.438(9) . ?
C82 C83 1.391(9) . ?
C83 C84 1.406(9) . ?
C83 C110 1.490(9) . ?
C84 C85 1.441(9) . ?
C85 C86 1.333(9) . ?
C87 C92 1.361(10) . ?
C87 C88 1.374(10) . ?
C88 C89 1.396(11) . ?
C89 C90 1.341(12) . ?
C90 C91 1.347(12) . ?
C91 C92 1.404(11) . ?
C93 C94 1.552(8) . ?
C94 C95 1.527(8) . ?
C95 C97 1.518(8) . ?
C95 C96 1.537(9) . ?
C99 C100 1.185(10) . ?
C101 C103 1.538(9) . ?
C101 C102 1.542(9) . ?
C104 C105 1.533(9) . ?
C104 C106 1.544(9) . ?
C107 C108 1.505(9) . ?
C107 C109 1.528(8) . ?
C110 C111 1.363(11) . ?
C110 C115 1.372(10) . ?
C111 C112 1.382(12) . ?
C112 C113 1.375(12) . ?
C113 C114 1.360(11) . ?
C114 C115 1.367(10) . ?
C116 C117 1.65(2) . ?
C117 C118 1.52(2) . ?
C118 C120 1.44(2) . ?
C118 C119 1.61(3) . ?
C122 C123 1.569(9) . ?
C222 C223 1.538(10) . ?
