#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/47/4064755.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_4064755
loop_
_publ_author_name
'Fedushkin, Igor L.'
'Lukoyanov, Anton N.'
'Tishkina, Alexandra N.'
'Maslov, Maxim O.'
'Ketkov, Sergey Yu.'
'Hummert, Markus'
_publ_section_title
;
 Compounds with Direct Gallium--Lanthanum and Gallium--Zinc Bonds
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3628
_journal_paper_doi               10.1021/om200313u
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C94 H124 Ga K N4 O5.5 Zn'
_chemical_formula_weight         1572.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                113.8150(10)
_cell_angle_beta                 94.6300(10)
_cell_angle_gamma                105.4130(10)
_cell_formula_units_Z            2
_cell_length_a                   13.0161(5)
_cell_length_b                   18.8258(7)
_cell_length_c                   21.9680(8)
_cell_measurement_reflns_used    850
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     4638.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            39471
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.8505
_exptl_absorpt_correction_T_min  0.7605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.868
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1102
_refine_ls_number_reflns         17841
_refine_ls_number_restraints     225
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0690
_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)+(0.1522P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1945
_refine_ls_wR_factor_ref         0.2109
_reflns_number_gt                13500
_reflns_number_total             17841
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200313u_si_003.cif
_cod_data_source_block           mmbianm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C94 H124 Ga K N4 O5.50 Zn'
_cod_database_code               4064755
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_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 -0.194013(19) -0.378421(14) -0.248109(13) 0.02186(6) Uani 1 1 d . . .
Ga1 Ga -0.170931(19) -0.259791(14) -0.265112(13) 0.02512(6) Uani 1 1 d . . .
N1 N -0.06906(15) -0.20177(11) -0.30069(10) 0.0258(5) Uani 1 1 d . . .
N2 N -0.23957(15) -0.17630(10) -0.24641(9) 0.0238(5) Uani 1 1 d . . .
N3 N -0.09821(15) -0.42619(10) -0.21949(9) 0.0229(4) Uani 1 1 d . . .
N4 N -0.31399(15) -0.46470(11) -0.25026(10) 0.0252(5) Uani 1 1 d . . .
C1 C -0.09484(18) -0.13314(12) -0.29457(11) 0.0238(5) Uani 1 1 d . . .
C2 C -0.18175(18) -0.11992(13) -0.26671(11) 0.0249(5) Uani 1 1 d . . .
C3 C -0.19514(19) -0.04368(13) -0.26526(12) 0.0264(6) Uani 1 1 d . . .
C4 C -0.10953(19) -0.01433(13) -0.29528(12) 0.0266(6) Uani 1 1 d . . .
C5 C -0.04524(18) -0.06779(13) -0.31405(12) 0.0256(5) Uani 1 1 d . . .
C6 C 0.0408(2) -0.04712(15) -0.34341(13) 0.0343(6) Uani 1 1 d . . .
H6A H 0.0860 -0.0806 -0.3565 0.041 Uiso 1 1 calc R . .
C7 C 0.0610(2) 0.02403(16) -0.35383(15) 0.0413(7) Uani 1 1 d . . .
H7A H 0.1194 0.0372 -0.3749 0.050 Uiso 1 1 calc R . .
C8 C -0.0016(2) 0.07551(15) -0.33433(14) 0.0378(7) Uani 1 1 d . . .
H8A H 0.0150 0.1235 -0.3414 0.045 Uiso 1 1 calc R . .
C9 C -0.0907(2) 0.05631(14) -0.30372(13) 0.0319(6) Uani 1 1 d . . .
C10 C -0.1622(2) 0.10247(14) -0.28056(14) 0.0374(7) Uani 1 1 d . . .
H10A H -0.1528 0.1520 -0.2847 0.045 Uiso 1 1 calc R . .
C11 C -0.2447(2) 0.07495(14) -0.25221(14) 0.0375(7) Uani 1 1 d . . .
H11A H -0.2915 0.1065 -0.2370 0.045 Uiso 1 1 calc R . .
C12 C -0.2632(2) 0.00168(14) -0.24454(13) 0.0321(6) Uani 1 1 d . . .
H12A H -0.3220 -0.0157 -0.2253 0.039 Uiso 1 1 calc R . .
C13 C 0.02432(18) -0.21435(13) -0.32778(12) 0.0265(5) Uani 1 1 d . . .
C14 C 0.1271(2) -0.17890(14) -0.28367(12) 0.0308(6) Uani 1 1 d . . .
C15 C 0.2171(2) -0.19126(15) -0.31200(14) 0.0368(7) Uani 1 1 d . . .
H15A H 0.2874 -0.1683 -0.2831 0.044 Uiso 1 1 calc R . .
C16 C 0.2056(2) -0.23609(15) -0.38099(14) 0.0367(6) Uani 1 1 d . . .
H16A H 0.2676 -0.2442 -0.3991 0.044 Uiso 1 1 calc R . .
C17 C 0.1047(2) -0.26916(15) -0.42384(13) 0.0331(6) Uani 1 1 d . . .
H17A H 0.0980 -0.2994 -0.4714 0.040 Uiso 1 1 calc R . .
C18 C 0.01198(19) -0.25896(14) -0.39831(12) 0.0285(6) Uani 1 1 d . . .
C19 C 0.1395(2) -0.12847(14) -0.20738(12) 0.0370(7) Uani 1 1 d D . .
H19A H 0.0736 -0.1108 -0.2006 0.044 Uiso 1 1 calc R . .
C20 C 0.2391(3) -0.05157(19) -0.17599(17) 0.0543(10) Uani 1 1 d . . .
H20A H 0.2422 -0.0219 -0.1272 0.081 Uiso 1 1 calc R . .
H20B H 0.2342 -0.0162 -0.1980 0.081 Uiso 1 1 calc R . .
H20C H 0.3050 -0.0670 -0.1825 0.081 Uiso 1 1 calc R . .
C21 C 0.1432(4) -0.18001(16) -0.16938(14) 0.0600(11) Uani 1 1 d D . .
H21A H 0.0789 -0.2297 -0.1894 0.090 Uiso 1 1 calc R . .
H21B H 0.1436 -0.1480 -0.1213 0.090 Uiso 1 1 calc R . .
H21C H 0.2094 -0.1955 -0.1729 0.090 Uiso 1 1 calc R . .
C22 C -0.09947(19) -0.29622(15) -0.44628(13) 0.0327(6) Uani 1 1 d . . .
H22A H -0.1470 -0.2650 -0.4225 0.039 Uiso 1 1 calc R . .
C23 C -0.0967(2) -0.28946(18) -0.51217(14) 0.0414(7) Uani 1 1 d . . .
H23A H -0.0631 -0.2318 -0.5024 0.062 Uiso 1 1 calc R . .
H23B H -0.1713 -0.3101 -0.5389 0.062 Uiso 1 1 calc R . .
H23C H -0.0540 -0.3220 -0.5381 0.062 Uiso 1 1 calc R . .
C24 C -0.1519(3) -0.38601(18) -0.45983(17) 0.0504(9) Uani 1 1 d . . .
H24A H -0.2235 -0.4091 -0.4906 0.076 Uiso 1 1 calc R . .
H24B H -0.1606 -0.3884 -0.4167 0.076 Uiso 1 1 calc R . .
H24C H -0.1050 -0.4178 -0.4808 0.076 Uiso 1 1 calc R . .
C25 C -0.32666(18) -0.16366(13) -0.21315(12) 0.0248(5) Uani 1 1 d . . .
C26 C -0.3054(2) -0.10529(14) -0.14470(13) 0.0323(6) Uani 1 1 d . . .
C27 C -0.3929(2) -0.09542(16) -0.11372(14) 0.0392(7) Uani 1 1 d . . .
H27A H -0.3792 -0.0565 -0.0674 0.047 Uiso 1 1 calc R . .
C28 C -0.4993(2) -0.14080(16) -0.14866(14) 0.0405(7) Uani 1 1 d . . .
H28A H -0.5579 -0.1320 -0.1268 0.049 Uiso 1 1 calc R . .
C29 C -0.52030(19) -0.19879(15) -0.21525(13) 0.0334(6) Uani 1 1 d . . .
H29A H -0.5936 -0.2306 -0.2387 0.040 Uiso 1 1 calc R . .
C30 C -0.43502(19) -0.21176(13) -0.24928(12) 0.0265(5) Uani 1 1 d . . .
C31 C -0.1891(2) -0.05705(15) -0.10459(13) 0.0425(8) Uani 1 1 d D . .
H31A H -0.1407 -0.0579 -0.1378 0.051 Uiso 1 1 calc R . .
C32 C -0.1558(3) -0.1000(2) -0.0643(2) 0.0855(14) Uani 1 1 d D . .
H32A H -0.1672 -0.1575 -0.0953 0.128 Uiso 1 1 calc R . .
H32B H -0.2001 -0.0977 -0.0300 0.128 Uiso 1 1 calc R . .
H32C H -0.0785 -0.0724 -0.0417 0.128 Uiso 1 1 calc R . .
C33 C -0.1724(3) 0.0308(2) -0.0577(2) 0.0711(13) Uani 1 1 d . . .
H33A H -0.1933 0.0580 -0.0841 0.107 Uiso 1 1 calc R . .
H33B H -0.0954 0.0586 -0.0346 0.107 Uiso 1 1 calc R . .
H33C H -0.2175 0.0331 -0.0238 0.107 Uiso 1 1 calc R . .
C34 C -0.45859(19) -0.27492(13) -0.32238(11) 0.0338(6) Uani 1 1 d D . .
H34A H -0.3984 -0.2993 -0.3277 0.041 Uiso 1 1 calc R . .
C35 C -0.4557(3) -0.23367(17) -0.36976(14) 0.0597(10) Uani 1 1 d D . .
H35A H -0.3869 -0.1882 -0.3550 0.090 Uiso 1 1 calc R . .
H35B H -0.5169 -0.2124 -0.3683 0.090 Uiso 1 1 calc R . .
H35C H -0.4613 -0.2739 -0.4164 0.090 Uiso 1 1 calc R . .
C36 C -0.5663(2) -0.34600(16) -0.34501(16) 0.0467(8) Uani 1 1 d D . .
H36A H -0.5675 -0.3724 -0.3146 0.070 Uiso 1 1 calc R . .
H36B H -0.5725 -0.3863 -0.3917 0.070 Uiso 1 1 calc R . .
H36C H -0.6275 -0.3247 -0.3431 0.070 Uiso 1 1 calc R . .
C37 C -0.16146(18) -0.49374(12) -0.21372(11) 0.0228(5) Uani 1 1 d . . .
C38 C -0.27301(18) -0.51416(13) -0.23051(11) 0.0233(5) Uani 1 1 d . . .
C39 C -0.32580(18) -0.58819(13) -0.22217(11) 0.0242(5) Uani 1 1 d . . .
C40 C -0.2378(2) -0.60930(13) -0.19836(11) 0.0262(6) Uani 1 1 d . . .
C41 C -0.13516(18) -0.55340(13) -0.19325(11) 0.0236(5) Uani 1 1 d . . .
C42 C -0.04263(19) -0.56710(13) -0.17167(12) 0.0275(6) Uani 1 1 d . . .
H42A H 0.0279 -0.5319 -0.1675 0.033 Uiso 1 1 calc R . .
C43 C -0.0546(2) -0.63419(14) -0.15597(13) 0.0339(6) Uani 1 1 d . . .
H43A H 0.0094 -0.6432 -0.1413 0.041 Uiso 1 1 calc R . .
C44 C -0.1543(2) -0.68718(14) -0.16078(12) 0.0344(6) Uani 1 1 d . . .
H44A H -0.1585 -0.7311 -0.1491 0.041 Uiso 1 1 calc R . .
C45 C -0.2508(2) -0.67529(14) -0.18349(12) 0.0295(6) Uani 1 1 d . . .
C46 C -0.3605(2) -0.72350(14) -0.19212(13) 0.0353(7) Uani 1 1 d D . .
H46A H -0.3745 -0.7696 -0.1824 0.042 Uiso 1 1 calc R . .
C47 C -0.4452(2) -0.70462(15) -0.21400(13) 0.0355(7) Uani 1 1 d . A .
H47A H -0.5174 -0.7382 -0.2193 0.043 Uiso 1 1 calc R . .
C48 C -0.4305(2) -0.63612(14) -0.22947(12) 0.0299(6) Uani 1 1 d . . .
H48A H -0.4915 -0.6241 -0.2444 0.036 Uiso 1 1 calc R . .
C49 C 0.01758(18) -0.39964(12) -0.20107(12) 0.0237(5) Uani 1 1 d . . .
C50 C 0.07037(19) -0.35982(13) -0.13233(12) 0.0274(6) Uani 1 1 d . . .
C51 C 0.1850(2) -0.33203(15) -0.11599(14) 0.0342(6) Uani 1 1 d . . .
H51A H 0.2220 -0.3058 -0.0696 0.041 Uiso 1 1 calc R . .
C52 C 0.2445(2) -0.34207(16) -0.16574(15) 0.0392(7) Uani 1 1 d . . .
H52A H 0.3219 -0.3223 -0.1537 0.047 Uiso 1 1 calc R . .
C53 C 0.1916(2) -0.38116(16) -0.23383(14) 0.0366(7) Uani 1 1 d . . .
H53A H 0.2335 -0.3879 -0.2680 0.044 Uiso 1 1 calc R . .
C54 C 0.07758(19) -0.41080(13) -0.25314(12) 0.0276(6) Uani 1 1 d . . .
C55 C 0.00507(19) -0.34188(12) -0.07683(11) 0.0306(6) Uani 1 1 d D . .
H55A H -0.0664 -0.3874 -0.0947 0.037 Uiso 1 1 calc R . .
C56 C -0.0194(3) -0.26200(15) -0.06215(15) 0.0477(8) Uani 1 1 d D . .
H56A H -0.0548 -0.2650 -0.1047 0.072 Uiso 1 1 calc R . .
H56B H 0.0488 -0.2156 -0.0424 0.072 Uiso 1 1 calc R . .
H56C H -0.0681 -0.2543 -0.0299 0.072 Uiso 1 1 calc R . .
C57 C 0.0597(2) -0.33930(19) -0.01117(12) 0.0479(8) Uani 1 1 d D . .
H57A H 0.0748 -0.3908 -0.0217 0.072 Uiso 1 1 calc R . .
H57B H 0.0110 -0.3323 0.0210 0.072 Uiso 1 1 calc R . .
H57C H 0.1282 -0.2932 0.0091 0.072 Uiso 1 1 calc R . .
C58 C 0.0203(2) -0.45482(15) -0.32734(12) 0.0320(6) Uani 1 1 d . . .
H58A H -0.0434 -0.4355 -0.3312 0.038 Uiso 1 1 calc R . .
C59 C 0.0895(2) -0.43673(17) -0.37527(14) 0.0419(7) Uani 1 1 d . . .
H59A H 0.1186 -0.3772 -0.3597 0.063 Uiso 1 1 calc R . .
H59B H 0.0444 -0.4627 -0.4214 0.063 Uiso 1 1 calc R . .
H59C H 0.1499 -0.4586 -0.3756 0.063 Uiso 1 1 calc R . .
C60 C -0.0250(3) -0.54633(17) -0.35035(14) 0.0480(9) Uani 1 1 d . . .
H60A H -0.0693 -0.5572 -0.3191 0.072 Uiso 1 1 calc R . .
H60B H 0.0353 -0.5683 -0.3505 0.072 Uiso 1 1 calc R . .
H60C H -0.0703 -0.5729 -0.3964 0.072 Uiso 1 1 calc R . .
C61 C -0.42867(18) -0.48837(13) -0.27539(12) 0.0261(6) Uani 1 1 d . . .
C62 C -0.4726(2) -0.53727(16) -0.34467(14) 0.0371(7) Uani 1 1 d . . .
C63 C -0.5849(2) -0.55868(16) -0.36758(15) 0.0388(7) Uani 1 1 d . . .
H63A H -0.6164 -0.5920 -0.4147 0.047 Uiso 1 1 calc R . .
C64 C -0.6508(2) -0.53247(15) -0.32328(15) 0.0395(7) Uani 1 1 d . . .
H64A H -0.7267 -0.5471 -0.3401 0.047 Uiso 1 1 calc R . .
C65 C -0.6075(2) -0.48570(15) -0.25560(14) 0.0358(6) Uani 1 1 d . . .
H65A H -0.6539 -0.4683 -0.2255 0.043 Uiso 1 1 calc R . .
C66 C -0.49444(19) -0.46233(14) -0.22901(12) 0.0289(6) Uani 1 1 d . . .
C67 C -0.4022(3) -0.56710(15) -0.39383(14) 0.0586(11) Uani 1 1 d D . .
H67A H -0.3253 -0.5450 -0.3675 0.070 Uiso 1 1 calc R . .
C68 C -0.4049(4) -0.5354(2) -0.44779(17) 0.0807(14) Uani 1 1 d D . .
H68A H -0.3818 -0.4752 -0.4254 0.121 Uiso 1 1 calc R . .
H68B H -0.4792 -0.5574 -0.4751 0.121 Uiso 1 1 calc R . .
H68C H -0.3553 -0.5533 -0.4775 0.121 Uiso 1 1 calc R . .
C69 C -0.4367(4) -0.66164(17) -0.42767(19) 0.0759(12) Uani 1 1 d D . .
H69A H -0.4341 -0.6808 -0.3924 0.114 Uiso 1 1 calc R . .
H69B H -0.3869 -0.6795 -0.4571 0.114 Uiso 1 1 calc R . .
H69C H -0.5112 -0.6847 -0.4550 0.114 Uiso 1 1 calc R . .
C70 C -0.4449(2) -0.40919(13) -0.15423(13) 0.0362(6) Uani 1 1 d D . .
H70A H -0.3808 -0.4248 -0.1428 0.043 Uiso 1 1 calc R . .
C71 C -0.4024(2) -0.31827(14) -0.13928(14) 0.0404(7) Uani 1 1 d D . .
H71A H -0.3526 -0.3113 -0.1691 0.061 Uiso 1 1 calc R . .
H71B H -0.3636 -0.2852 -0.0916 0.061 Uiso 1 1 calc R . .
H71C H -0.4640 -0.3003 -0.1476 0.061 Uiso 1 1 calc R . .
C72 C -0.5226(3) -0.4198(2) -0.10700(15) 0.0545(9) Uani 1 1 d . . .
H72A H -0.5499 -0.4778 -0.1164 0.082 Uiso 1 1 calc R . .
H72B H -0.5841 -0.4017 -0.1151 0.082 Uiso 1 1 calc R . .
H72C H -0.4833 -0.3867 -0.0594 0.082 Uiso 1 1 calc R . .
K1 K 0.5000 0.0000 0.5000 0.0468(2) Uani 1 2 d S . .
O1S O 0.33814(18) 0.05781(13) 0.48864(13) 0.0740(7) Uani 1 1 d D . .
O2S O 0.64655(16) 0.15313(12) 0.55721(9) 0.0499(6) Uani 1 1 d D . .
O3S O 0.4407(2) 0.01191(12) 0.61546(12) 0.0708(8) Uani 1 1 d D . .
C1S C 0.3454(3) 0.11248(18) 0.45816(19) 0.0876(13) Uani 1 1 d D . .
H1SA H 0.3255 0.0813 0.4079 0.105 Uiso 1 1 calc R . .
H1SB H 0.4206 0.1514 0.4714 0.105 Uiso 1 1 calc R . .
C2S C 0.2664(3) 0.15846(18) 0.4837(2) 0.0858(13) Uani 1 1 d D . .
H2SA H 0.2315 0.1691 0.4480 0.103 Uiso 1 1 calc R . .
H2SB H 0.3034 0.2113 0.5244 0.103 Uiso 1 1 calc R . .
C3S C 0.1834(3) 0.09964(17) 0.5011(2) 0.0808(15) Uani 1 1 d D . .
H3SA H 0.1101 0.0817 0.4725 0.097 Uiso 1 1 calc R . .
H3SB H 0.1796 0.1260 0.5496 0.097 Uiso 1 1 calc R . .
C4S C 0.2247(2) 0.02696(18) 0.4862(2) 0.0691(11) Uani 1 1 d D . .
H4SA H 0.2129 0.0063 0.5208 0.083 Uiso 1 1 calc R . .
H4SB H 0.1865 -0.0183 0.4407 0.083 Uiso 1 1 calc R . .
C5S C 0.6768(2) 0.19575(17) 0.62990(12) 0.0420(7) Uani 1 1 d D . .
H5SA H 0.6783 0.1568 0.6494 0.050 Uiso 1 1 calc R . .
H5SB H 0.6241 0.2238 0.6483 0.050 Uiso 1 1 calc R . .
C6S C 0.7894(2) 0.25795(16) 0.64755(14) 0.0404(7) Uani 1 1 d . . .
H6SA H 0.8334 0.2661 0.6902 0.048 Uiso 1 1 calc R . .
H6SB H 0.7851 0.3115 0.6521 0.048 Uiso 1 1 calc R . .
C7S C 0.8359(2) 0.21721(18) 0.58642(15) 0.0462(8) Uani 1 1 d . . .
H7SA H 0.8941 0.2581 0.5800 0.055 Uiso 1 1 calc R . .
H7SB H 0.8653 0.1757 0.5908 0.055 Uiso 1 1 calc R . .
C8S C 0.7372(2) 0.17791(18) 0.52928(14) 0.0492(8) Uani 1 1 d D . .
H8SA H 0.7277 0.2176 0.5123 0.059 Uiso 1 1 calc R . .
H8SB H 0.7446 0.1298 0.4911 0.059 Uiso 1 1 calc R . .
C9S C 0.3982(3) 0.07263(19) 0.65743(15) 0.0715(11) Uani 1 1 d D . .
H9SA H 0.3352 0.0744 0.6303 0.086 Uiso 1 1 calc R . .
H9SB H 0.4548 0.1276 0.6782 0.086 Uiso 1 1 calc R . .
C10S C 0.3628(3) 0.0476(2) 0.71236(18) 0.0846(13) Uani 1 1 d D . .
H10B H 0.2873 0.0087 0.6971 0.101 Uiso 1 1 calc R . .
H10C H 0.3686 0.0959 0.7552 0.101 Uiso 1 1 calc R . .
C11S C 0.4461(3) 0.0064(2) 0.72035(16) 0.0804(12) Uani 1 1 d D . .
H11B H 0.4173 -0.0341 0.7379 0.097 Uiso 1 1 calc R . .
H11C H 0.5151 0.0476 0.7517 0.097 Uiso 1 1 calc R . .
C12S C 0.4636(3) -0.03575(19) 0.64817(15) 0.0792(14) Uani 1 1 d D . .
H12B H 0.5397 -0.0360 0.6491 0.095 Uiso 1 1 calc R . .
H12C H 0.4135 -0.0931 0.6243 0.095 Uiso 1 1 calc R . .
K2 K -0.58370(9) -0.67499(7) -0.09007(6) 0.0391(3) Uani 0.50 1 d P . .
O4S O -0.7056(2) -0.69306(19) -0.21419(14) 0.0398(10) Uani 0.50 1 d PD A .
C13S C -0.7345(3) -0.7499(2) -0.28485(17) 0.0377(7) Uani 0.50 1 d PDU . .
H13A H -0.7689 -0.8064 -0.2905 0.045 Uiso 0.50 1 calc PR A .
H13B H -0.6685 -0.7482 -0.3044 0.045 Uiso 0.50 1 calc PR . .
C14S C -0.8150(3) -0.7258(2) -0.3218(2) 0.0273(7) Uani 0.50 1 d PDU A .
H14A H -0.7766 -0.6909 -0.3422 0.033 Uiso 0.50 1 calc PR . .
H14B H -0.8716 -0.7750 -0.3580 0.033 Uiso 0.50 1 calc PR . .
C15S C -0.8637(4) -0.6786(3) -0.2652(2) 0.0302(12) Uani 0.50 1 d P . .
H15B H -0.9283 -0.7157 -0.2597 0.036 Uiso 0.50 1 calc PR A .
H15C H -0.8849 -0.6360 -0.2734 0.036 Uiso 0.50 1 calc PR . .
C16S C -0.7712(4) -0.6406(2) -0.2038(2) 0.0453(17) Uani 0.50 1 d PD A .
H16B H -0.7263 -0.5856 -0.1975 0.054 Uiso 0.50 1 calc PR . .
H16C H -0.8007 -0.6340 -0.1624 0.054 Uiso 0.50 1 calc PR . .
O6S O -0.7728(2) -0.77410(14) -0.0995(2) 0.0377(8) Uani 0.25 1 d PDU A 1
C21S C -0.8521(3) -0.7326(2) -0.0906(4) 0.023 Uani 0.25 1 d PDU A 1
H21D H -0.8421 -0.6940 -0.1114 0.027 Uiso 0.25 1 calc PR A 1
H21E H -0.8576 -0.7049 -0.0425 0.027 Uiso 0.25 1 calc PR A 1
C22S C -0.9457(4) -0.8135(2) -0.1326(5) 0.039(2) Uani 0.25 1 d PDU A 1
H22B H -0.9665 -0.8209 -0.1797 0.047 Uiso 0.25 1 calc PR A 1
H22C H -1.0103 -0.8139 -0.1117 0.047 Uiso 0.25 1 calc PR A 1
C23S C -0.9026(4) -0.8821(3) -0.1327(4) 0.044(2) Uani 0.25 1 d PDU A 1
H23D H -0.8934 -0.9152 -0.1789 0.052 Uiso 0.25 1 calc PR A 1
H23E H -0.9547 -0.9189 -0.1191 0.052 Uiso 0.25 1 calc PR A 1
C24S C -0.7920(5) -0.8410(2) -0.0817(3) 0.040(2) Uani 0.25 1 d PDU A 1
H24D H -0.7982 -0.8256 -0.0338 0.048 Uiso 0.25 1 calc PR A 1
H24E H -0.7401 -0.8720 -0.0941 0.048 Uiso 0.25 1 calc PR A 1
O6Q O -0.7713(3) -0.8117(2) -0.12133(16) 0.053 Uani 0.25 1 d PDU A 2
C21Q C -0.8711(3) -0.8255(4) -0.1636(2) 0.0232(8) Uani 0.25 1 d PDU A 2
H21F H -0.8802 -0.8685 -0.2103 0.028 Uiso 0.25 1 calc PR A 2
H21G H -0.8727 -0.7744 -0.1659 0.028 Uiso 0.25 1 calc PR A 2
C22Q C -0.9610(4) -0.8539(3) -0.1289(3) 0.035 Uani 0.25 1 d PDU A 2
H22D H -0.9792 -0.8069 -0.0961 0.042 Uiso 0.25 1 calc PR A 2
H22E H -1.0280 -0.8946 -0.1627 0.042 Uiso 0.25 1 calc PR A 2
C23Q C -0.9051(4) -0.8926(3) -0.0926(4) 0.035 Uani 0.25 1 d PDU A 2
H23F H -0.9078 -0.9485 -0.1247 0.042 Uiso 0.25 1 calc PR A 2
H23G H -0.9391 -0.8956 -0.0547 0.042 Uiso 0.25 1 calc PR A 2
C24Q C -0.7871(5) -0.8327(4) -0.0663(2) 0.067 Uani 0.25 1 d PDU A 2
H24F H -0.7800 -0.7838 -0.0236 0.081 Uiso 0.25 1 calc PR A 2
H24G H -0.7350 -0.8597 -0.0586 0.081 Uiso 0.25 1 calc PR A 2
O7S O -0.5182(5) -0.7849(3) -0.05830(18) 0.036 Uani 0.25 1 d PDU A 1
C25S C -0.4711(4) -0.7932(3) -0.0010(3) 0.023 Uani 0.25 1 d PDU A 1
H25A H -0.5288 -0.8047 0.0238 0.028 Uiso 0.25 1 calc PR A 1
H25B H -0.4151 -0.7402 0.0304 0.028 Uiso 0.25 1 calc PR A 1
C26S C -0.4184(5) -0.8614(3) -0.0198(2) 0.023 Uani 0.25 1 d PDU A 1
H26A H -0.4584 -0.9063 -0.0094 0.028 Uiso 0.25 1 calc PR A 1
H26B H -0.3410 -0.8395 0.0043 0.028 Uiso 0.25 1 calc PR A 1
C27S C -0.4291(4) -0.8905(4) -0.0974(2) 0.0304(8) Uani 0.25 1 d PDU A 1
H27B H -0.4526 -0.9512 -0.1221 0.037 Uiso 0.25 1 calc PR A 1
H27C H -0.3594 -0.8670 -0.1080 0.037 Uiso 0.25 1 calc PR A 1
C28S C -0.5179(5) -0.8571(3) -0.1154(3) 0.031 Uani 0.25 1 d PDU A 1
H28B H -0.5041 -0.8440 -0.1539 0.037 Uiso 0.25 1 calc PR A 1
H28C H -0.5903 -0.8999 -0.1298 0.037 Uiso 0.25 1 calc PR A 1
O7Q O -0.4802(5) -0.7866(2) -0.05658(19) 0.0360(8) Uani 0.25 1 d PDU A 2
C25Q C -0.4962(4) -0.8225(3) -0.0097(2) 0.023 Uani 0.25 1 d PDU A 2
H25C H -0.5752 -0.8461 -0.0127 0.028 Uiso 0.25 1 calc PR A 2
H25D H -0.4625 -0.7799 0.0375 0.028 Uiso 0.25 1 calc PR A 2
C26Q C -0.4432(4) -0.8904(3) -0.0282(2) 0.0226(8) Uani 0.25 1 d PDU A 2
H26C H -0.4989 -0.9452 -0.0446 0.027 Uiso 0.25 1 calc PR A 2
H26D H -0.3896 -0.8807 0.0113 0.027 Uiso 0.25 1 calc PR A 2
C27Q C -0.3867(4) -0.8833(4) -0.0854(3) 0.0384(8) Uani 0.25 1 d PDU A 2
H27D H -0.3802 -0.9358 -0.1181 0.046 Uiso 0.25 1 calc PR A 2
H27E H -0.3154 -0.8388 -0.0685 0.046 Uiso 0.25 1 calc PR A 2
C28Q C -0.4804(5) -0.8606(3) -0.1123(3) 0.031 Uani 0.25 1 d PDU A 2
H28D H -0.4671 -0.8511 -0.1525 0.037 Uiso 0.25 1 calc PR A 2
H28E H -0.5510 -0.9048 -0.1250 0.037 Uiso 0.25 1 calc PR A 2
O5S O -0.6722(2) -0.56560(14) -0.00978(19) 0.0484(12) Uani 0.50 1 d PDU A -1
C17S C -0.6300(3) -0.47799(16) 0.0269(3) 0.0445(16) Uani 0.50 1 d PDU . -1
H17B H -0.5642 -0.4554 0.0122 0.053 Uiso 0.50 1 calc PR . -1
H17C H -0.6114 -0.4603 0.0766 0.053 Uiso 0.50 1 calc PR . -1
C18S C -0.7243(3) -0.4507(2) 0.0085(3) 0.0461(16) Uani 0.50 1 d PDU A -1
H18A H -0.7281 -0.4519 -0.0371 0.055 Uiso 0.50 1 calc PR A -1
H18B H -0.7179 -0.3950 0.0427 0.055 Uiso 0.50 1 calc PR A -1
C19S C -0.8233(3) -0.5165(2) 0.0095(3) 0.0405(16) Uani 0.50 1 d PD A -1
H19B H -0.8457 -0.4964 0.0537 0.049 Uiso 0.50 1 calc PR A -1
H19C H -0.8859 -0.5323 -0.0274 0.049 Uiso 0.50 1 calc PR A -1
C20S C -0.7820(2) -0.5891(2) -0.0016(3) 0.0549(19) Uani 0.50 1 d PDU A -1
H20D H -0.7847 -0.6015 0.0381 0.066 Uiso 0.50 1 calc PR A -1
H20E H -0.8280 -0.6387 -0.0427 0.066 Uiso 0.50 1 calc PR A -1
O8S O -0.3802(2) -0.56813(17) -0.02921(19) 0.0429(11) Uani 0.50 1 d PD A -1
C29S C -0.2833(3) -0.5830(2) -0.0103(3) 0.0429(16) Uani 0.50 1 d PD A -1
H29B H -0.2815 -0.6363 -0.0446 0.052 Uiso 0.50 1 calc PR A -1
H29C H -0.2796 -0.5839 0.0345 0.052 Uiso 0.50 1 calc PR A -1
C30S C -0.1872(3) -0.5116(2) -0.0070(3) 0.0446(17) Uani 0.50 1 d PD A -1
H30A H -0.1433 -0.4781 0.0401 0.053 Uiso 0.50 1 calc PR A -1
H30B H -0.1394 -0.5330 -0.0373 0.053 Uiso 0.50 1 calc PR A -1
C31S C -0.2388(3) -0.4598(3) -0.0303(2) 0.0434(15) Uani 0.50 1 d PDU A -1
H31B H -0.2450 -0.4766 -0.0798 0.052 Uiso 0.50 1 calc PR A -1
H31C H -0.1980 -0.4003 -0.0046 0.052 Uiso 0.50 1 calc PR A -1
C32S C -0.3510(3) -0.4826(2) -0.0125(3) 0.0531(19) Uani 0.50 1 d PD . -1
H32D H -0.3467 -0.4498 0.0365 0.064 Uiso 0.50 1 calc PR . -1
H32E H -0.4054 -0.4726 -0.0393 0.064 Uiso 0.50 1 calc PR . -1
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'
K K 0.2009 0.2494 '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'
Ga Ga 0.2307 1.6083 '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
N4 Zn1 N3 88.00(8) . .
N4 Zn1 Ga1 136.54(6) . .
N3 Zn1 Ga1 135.33(5) . .
N1 Ga1 N2 87.96(9) . .
N1 Ga1 Zn1 135.02(6) . .
N2 Ga1 Zn1 136.97(6) . .
C1 N1 C13 118.5(2) . .
C1 N1 Ga1 108.07(15) . .
C13 N1 Ga1 133.42(17) . .
C2 N2 C25 121.1(2) . .
C2 N2 Ga1 107.49(15) . .
C25 N2 Ga1 131.24(16) . .
C37 N3 C49 121.1(2) . .
C37 N3 Zn1 108.02(15) . .
C49 N3 Zn1 130.73(16) . .
C38 N4 C61 119.88(19) . .
C38 N4 Zn1 108.30(14) . .
C61 N4 Zn1 131.31(17) . .
C2 C1 N1 118.3(2) . .
C2 C1 C5 110.2(2) . .
N1 C1 C5 131.5(2) . .
C1 C2 N2 118.1(2) . .
C1 C2 C3 109.4(2) . .
N2 C2 C3 132.4(2) . .
C12 C3 C4 117.2(2) . .
C12 C3 C2 138.0(2) . .
C4 C3 C2 104.7(2) . .
C9 C4 C5 124.6(2) . .
C9 C4 C3 124.6(2) . .
C5 C4 C3 110.7(2) . .
C6 C5 C4 117.3(2) . .
C6 C5 C1 137.8(2) . .
C4 C5 C1 104.9(2) . .
C5 C6 C7 119.4(3) . .
C8 C7 C6 122.2(3) . .
C7 C8 C9 120.0(3) . .
C4 C9 C8 116.5(2) . .
C4 C9 C10 116.5(2) . .
C8 C9 C10 127.0(3) . .
C11 C10 C9 119.6(3) . .
C10 C11 C12 123.1(3) . .
C3 C12 C11 119.0(2) . .
C18 C13 C14 121.3(2) . .
C18 C13 N1 119.3(2) . .
C14 C13 N1 119.3(2) . .
C15 C14 C13 117.9(2) . .
C15 C14 C19 121.5(2) . .
C13 C14 C19 120.6(2) . .
C16 C15 C14 121.2(2) . .
C17 C16 C15 120.3(2) . .
C16 C17 C18 120.9(2) . .
C17 C18 C13 118.3(2) . .
C17 C18 C22 120.4(2) . .
C13 C18 C22 121.3(2) . .
C20 C19 C21 109.2(2) . .
C20 C19 C14 113.5(2) . .
C21 C19 C14 111.1(2) . .
C23 C22 C18 113.6(2) . .
C23 C22 C24 110.8(2) . .
C18 C22 C24 110.3(2) . .
C26 C25 C30 120.5(2) . .
C26 C25 N2 120.48(19) . .
C30 C25 N2 119.05(19) . .
C27 C26 C25 118.7(2) . .
C27 C26 C31 120.6(2) . .
C25 C26 C31 120.6(2) . .
C28 C27 C26 121.6(2) . .
C29 C28 C27 119.9(3) . .
C28 C29 C30 121.2(2) . .
C29 C30 C25 118.2(2) . .
C29 C30 C34 120.9(2) . .
C25 C30 C34 120.9(2) . .
C33 C31 C26 113.8(3) . .
C33 C31 C32 110.0(3) . .
C26 C31 C32 108.8(2) . .
C30 C34 C35 110.2(2) . .
C30 C34 C36 114.7(2) . .
C35 C34 C36 109.8(2) . .
C38 C37 N3 117.7(2) . .
C38 C37 C41 109.1(2) . .
N3 C37 C41 133.1(2) . .
N4 C38 C37 117.9(2) . .
N4 C38 C39 132.5(2) . .
C37 C38 C39 109.6(2) . .
C48 C39 C40 117.7(2) . .
C48 C39 C38 137.1(2) . .
C40 C39 C38 105.12(19) . .
C45 C40 C41 124.8(2) . .
C45 C40 C39 124.6(2) . .
C41 C40 C39 110.6(2) . .
C42 C41 C40 116.9(2) . .
C42 C41 C37 137.6(2) . .
C40 C41 C37 105.5(2) . .
C41 C42 C43 118.9(2) . .
C44 C43 C42 123.4(3) . .
C43 C44 C45 119.1(3) . .
C40 C45 C44 117.0(2) . .
C40 C45 C46 115.8(2) . .
C44 C45 C46 127.3(3) . .
C47 C46 C45 120.9(3) . .
C46 C47 C48 122.7(2) . .
C46 C47 K2 104.14(19) . .
C48 C47 K2 107.03(17) . .
C39 C48 C47 118.3(2) . .
C50 C49 C54 121.1(2) . .
C50 C49 N3 120.0(2) . .
C54 C49 N3 118.8(2) . .
C49 C50 C51 118.4(2) . .
C49 C50 C55 120.5(2) . .
C51 C50 C55 120.9(2) . .
C52 C51 C50 121.2(2) . .
C51 C52 C53 120.0(2) . .
C52 C53 C54 121.3(3) . .
C53 C54 C49 117.9(2) . .
C53 C54 C58 121.1(2) . .
C49 C54 C58 120.9(2) . .
C50 C55 C56 110.4(2) . .
C50 C55 C57 113.4(2) . .
C56 C55 C57 110.8(2) . .
C60 C58 C54 110.8(2) . .
C60 C58 C59 110.2(2) . .
C54 C58 C59 114.5(2) . .
C62 C61 C66 121.7(2) . .
C62 C61 N4 119.6(2) . .
C66 C61 N4 118.8(2) . .
C61 C62 C63 118.0(3) . .
C61 C62 C67 121.4(2) . .
C63 C62 C67 120.5(2) . .
C64 C63 C62 121.4(2) . .
C65 C64 C63 120.2(2) . .
C64 C65 C66 121.3(3) . .
C61 C66 C65 117.5(2) . .
C61 C66 C70 120.6(2) . .
C65 C66 C70 121.9(2) . .
C62 C67 C68 111.4(3) . .
C62 C67 C69 110.9(3) . .
C68 C67 C69 110.6(3) . .
C66 C70 C71 110.5(2) . .
C66 C70 C72 114.1(2) . .
C71 C70 C72 109.3(2) . .
O3S K1 O3S 180.0 . 2_656
O3S K1 O1S 82.56(8) . .
O3S K1 O1S 97.44(8) 2_656 .
O3S K1 O1S 97.44(8) . 2_656
O3S K1 O1S 82.56(8) 2_656 2_656
O1S K1 O1S 180.00(8) . 2_656
O3S K1 O2S 94.32(6) . .
O3S K1 O2S 85.68(6) 2_656 .
O1S K1 O2S 91.14(7) . .
O1S K1 O2S 88.86(7) 2_656 .
O3S K1 O2S 85.68(6) . 2_656
O3S K1 O2S 94.32(6) 2_656 2_656
O1S K1 O2S 88.86(7) . 2_656
O1S K1 O2S 91.14(7) 2_656 2_656
O2S K1 O2S 180.0 . 2_656
C4S O1S C1S 104.2(3) . .
C4S O1S K1 131.84(19) . .
C1S O1S K1 120.58(19) . .
C8S O2S C5S 109.3(2) . .
C8S O2S K1 123.61(15) . .
C5S O2S K1 117.98(16) . .
C9S O3S C12S 111.3(3) . .
C9S O3S K1 125.7(2) . .
C12S O3S K1 122.4(2) . .
O1S C1S C2S 106.6(3) . .
C1S C2S C3S 102.8(3) . .
C2S C3S C4S 104.9(3) . .
O1S C4S C3S 105.4(2) . .
O2S C5S C6S 106.6(2) . .
C5S C6S C7S 101.9(2) . .
C8S C7S C6S 101.7(2) . .
O2S C8S C7S 106.0(2) . .
O3S C9S C10S 106.2(3) . .
C9S C10S C11S 100.7(3) . .
C10S C11S C12S 103.8(3) . .
O3S C12S C11S 104.9(3) . .
O6S K2 O8S 156.74(14) . .
O6S K2 O5S 79.90(9) . .
O8S K2 O5S 91.41(9) . .
O6S K2 O7S 80.35(15) . .
O8S K2 O7S 87.39(13) . .
O5S K2 O7S 125.20(14) . .
O6S K2 O6Q 13.58(10) . .
O8S K2 O6Q 158.14(13) . .
O5S K2 O6Q 93.48(10) . .
O7S K2 O6Q 72.41(14) . .
O6S K2 O4S 78.88(12) . .
O8S K2 O4S 123.44(12) . .
O5S K2 O4S 93.21(11) . .
O7S K2 O4S 131.61(10) . .
O6Q K2 O4S 77.55(10) . .
O6S K2 O7Q 87.90(14) . .
O8S K2 O7Q 80.81(12) . .
O5S K2 O7Q 128.87(13) . .
O7S K2 O7Q 7.70(16) . .
O6Q K2 O7Q 79.54(14) . .
O4S K2 O7Q 132.91(10) . .
O6S K2 C17S 159.53(15) . 2_445
O8S K2 C17S 13.71(11) . 2_445
O5S K2 C17S 82.81(9) . 2_445
O7S K2 C17S 101.07(14) . 2_445
O6Q K2 C17S 168.80(15) . 2_445
O4S K2 C17S 113.11(14) . 2_445
O7Q K2 C17S 94.53(13) . 2_445
O6S K2 C32S 90.09(10) . 2_445
O8S K2 C32S 81.76(10) . 2_445
O5S K2 C32S 10.20(8) . 2_445
O7S K2 C32S 127.49(15) . 2_445
O6Q K2 C32S 103.67(11) . 2_445
O4S K2 C32S 95.75(14) . 2_445
O7Q K2 C32S 129.58(15) . 2_445
C17S K2 C32S 72.72(10) 2_445 2_445
O6S K2 C47 124.61(10) . .
O8S K2 C47 74.87(10) . .
O5S K2 C47 141.29(11) . .
O7S K2 C47 90.78(13) . .
O6Q K2 C47 112.76(9) . .
O4S K2 C47 67.07(8) . .
O7Q K2 C47 85.22(11) . .
C17S K2 C47 75.86(12) 2_445 .
C32S K2 C47 133.99(11) 2_445 .
O6S K2 C21S 23.55(8) . .
O8S K2 C21S 149.69(13) . .
O5S K2 C21S 59.52(9) . .
O7S K2 C21S 102.03(17) . .
O6Q K2 C21S 35.93(10) . .
O4S K2 C21S 70.77(16) . .
O7Q K2 C21S 109.72(16) . .
C17S K2 C21S 142.30(11) 2_445 .
C32S K2 C21S 69.58(10) 2_445 .
C47 K2 C21S 132.82(15) . .
C13S O4S C16S 107.5(3) . .
C13S O4S K2 137.3(3) . .
C16S O4S K2 114.2(2) . .
O4S C13S C14S 108.4(3) . .
C15S C14S C13S 102.6(4) . .
C14S C15S C16S 102.5(4) . .
O4S C16S C15S 108.8(3) . .
C24S O6S C21S 117.0(5) . .
C24S O6S K2 126.2(3) . .
C21S O6S K2 110.1(2) . .
O6S C21S C22S 91.9(3) . .
O6S C21S K2 46.38(18) . .
C22S C21S K2 132.3(4) . .
C21S C22S C23S 106.2(4) . .
C22S C23S C24S 107.6(4) . .
O6S C24S C23S 88.4(4) . .
C24Q O6Q C21Q 113.4(4) . .
C24Q O6Q K2 114.3(2) . .
C21Q O6Q K2 121.7(3) . .
O6Q C21Q C22Q 104.7(4) . .
C23Q C22Q C21Q 100.9(5) . .
C22Q C23Q C24Q 102.5(5) . .
O6Q C24Q C23Q 101.4(5) . .
C28S O7S C25S 103.2(5) . .
C28S O7S K2 115.2(4) . .
C25S O7S K2 141.2(3) . .
O7S C25S C26S 114.4(4) . .
C25S C26S C27S 101.6(4) . .
C26S C27S C28S 102.7(5) . .
O7S C28S C27S 111.1(5) . .
C28Q O7Q C25Q 94.7(4) . .
C28Q O7Q K2 117.5(4) . .
C25Q O7Q K2 132.8(4) . .
O7Q C25Q C26Q 108.7(5) . .
C25Q C26Q C27Q 103.1(4) . .
C26Q C27Q C28Q 90.5(4) . .
O7Q C28Q C27Q 104.7(5) . .
C20S O5S C17S 106.2(3) . .
C20S O5S K2 122.6(2) . .
C17S O5S K2 131.0(3) . .
O5S C17S C18S 103.4(3) . .
O5S C17S K2 144.5(3) . 2_445
C18S C17S K2 108.5(2) . 2_445
C17S C18S C19S 101.3(4) . .
C20S C19S C18S 103.9(3) . .
O5S C20S C19S 107.1(3) . .
C29S O8S C32S 107.3(3) . .
C29S O8S K2 129.4(2) . .
C32S O8S K2 123.2(3) . .
O8S C29S C30S 106.0(4) . .
C31S C30S C29S 106.0(4) . .
C30S C31S C32S 99.2(4) . .
O8S C32S C31S 105.7(4) . .
O8S C32S K2 136.1(3) . 2_445
C31S C32S K2 114.7(2) . 2_445
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N4 1.9123(19) .
Zn1 N3 1.920(2) .
Zn1 Ga1 2.3564(4) .
Ga1 N1 1.910(2) .
Ga1 N2 1.929(2) .
N1 C1 1.377(3) .
N1 C13 1.429(3) .
N2 C2 1.380(3) .
N2 C25 1.418(3) .
N3 C37 1.379(3) .
N3 C49 1.422(3) .
N4 C38 1.376(3) .
N4 C61 1.430(3) .
C1 C2 1.362(3) .
C1 C5 1.470(3) .
C2 C3 1.479(4) .
C3 C12 1.369(4) .
C3 C4 1.438(4) .
C4 C9 1.377(4) .
C4 C5 1.432(4) .
C5 C6 1.382(4) .
C6 C7 1.409(4) .
C7 C8 1.388(4) .
C8 C9 1.424(4) .
C9 C10 1.424(4) .
C10 C11 1.372(4) .
C11 C12 1.417(4) .
C13 C18 1.403(3) .
C13 C14 1.403(3) .
C14 C15 1.399(4) .
C14 C19 1.525(3) .
C15 C16 1.377(4) .
C16 C17 1.374(3) .
C17 C18 1.398(4) .
C18 C22 1.524(3) .
C19 C20 1.517(4) .
C19 C21 1.521(4) .
C22 C23 1.506(4) .
C22 C24 1.536(4) .
C25 C26 1.408(3) .
C25 C30 1.414(3) .
C26 C27 1.389(4) .
C26 C31 1.516(3) .
C27 C28 1.381(4) .
C28 C29 1.376(4) .
C29 C30 1.408(4) .
C30 C34 1.507(3) .
C31 C33 1.496(4) .
C31 C32 1.527(4) .
C34 C35 1.527(3) .
C34 C36 1.535(3) .
C37 C38 1.376(3) .
C37 C41 1.473(4) .
C38 C39 1.472(3) .
C39 C48 1.375(3) .
C39 C40 1.434(4) .
C40 C45 1.380(4) .
C40 C41 1.428(3) .
C41 C42 1.383(4) .
C42 C43 1.412(4) .
C43 C44 1.377(4) .
C44 C45 1.419(4) .
C45 C46 1.424(4) .
C46 C47 1.354(4) .
C47 C48 1.431(4) .
C47 K2 3.327(3) .
C49 C50 1.400(3) .
C49 C54 1.414(4) .
C50 C51 1.406(3) .
C50 C55 1.520(4) .
C51 C52 1.370(4) .
C52 C53 1.389(4) .
C53 C54 1.400(3) .
C54 C58 1.512(3) .
C55 C56 1.532(3) .
C55 C57 1.532(3) .
C58 C60 1.510(4) .
C58 C59 1.522(4) .
C61 C62 1.392(3) .
C61 C66 1.404(4) .
C62 C63 1.400(4) .
C62 C67 1.504(4) .
C63 C64 1.377(4) .
C64 C65 1.359(4) .
C65 C66 1.417(3) .
C66 C70 1.508(3) .
C67 C68 1.529(4) .
C67 C69 1.541(3) .
C70 C71 1.535(3) .
C70 C72 1.539(4) .
K1 O3S 2.651(3) .
K1 O3S 2.651(3) 2_656
K1 O1S 2.653(2) .
K1 O1S 2.653(2) 2_656
K1 O2S 2.7005(18) .
K1 O2S 2.7005(18) 2_656
O1S C4S 1.423(3) .
O1S C1S 1.425(4) .
O2S C8S 1.429(3) .
O2S C5S 1.430(3) .
O3S C9S 1.425(3) .
O3S C12S 1.428(4) .
C1S C2S 1.515(4) .
C2S C3S 1.520(4) .
C3S C4S 1.525(4) .
C5S C6S 1.516(4) .
C6S C7S 1.518(4) .
C7S C8S 1.503(4) .
C9S C10S 1.525(4) .
C10S C11S 1.527(4) .
C11S C12S 1.528(4) .
K2 O6S 2.597(3) .
K2 O8S 2.697(3) .
K2 O5S 2.708(3) .
K2 O7S 2.739(5) .
K2 O6Q 2.832(4) .
K2 O4S 2.887(4) .
K2 O7Q 3.060(6) .
K2 C17S 3.138(3) 2_445
K2 C32S 3.295(5) 2_445
K2 C21S 3.370(4) .
O4S C13S 1.430(4) .
O4S C16S 1.434(4) .
C13S C14S 1.541(4) .
C14S C15S 1.508(6) .
C15S C16S 1.510(7) .
O6S C24S 1.431(3) .
O6S C21S 1.433(3) .
C21S C22S 1.533(4) .
C22S C23S 1.538(5) .
C23S C24S 1.541(5) .
O6Q C24Q 1.430(3) .
O6Q C21Q 1.431(3) .
C21Q C22Q 1.542(5) .
C22Q C23Q 1.535(5) .
C23Q C24Q 1.541(5) .
O7S C28S 1.430(4) .
O7S C25S 1.438(5) .
C25S C26S 1.541(5) .
C26S C27S 1.546(4) .
C27S C28S 1.550(5) .
O7Q C28Q 1.435(4) .
O7Q C25Q 1.443(5) .
C25Q C26Q 1.539(5) .
C26Q C27Q 1.539(5) .
C27Q C28Q 1.543(5) .
O5S C20S 1.429(3) .
O5S C17S 1.430(3) .
C17S C18S 1.535(4) .
C17S K2 3.138(3) 2_445
C18S C19S 1.540(4) .
C19S C20S 1.536(4) .
O8S C29S 1.427(4) .
O8S C32S 1.430(4) .
C29S C30S 1.545(4) .
C30S C31S 1.536(5) .
C31S C32S 1.538(4) .
C32S K2 3.295(5) 2_445
