#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:04:38 +0100 (vie 25 de mar de 2016) $
#$Revision: 179739 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/35/7003541.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_7003541
loop_
_publ_author_name
'Chaudhuri, Phalguni'
'Wagner, Rita'
'Pieper, Ulrich'
'Biswas, Biplab'
'Weyhermüller, Thomas'
_publ_section_title
;
 Effect of the substituents on the spin coupling between
 iminosemiquinone π-radicals mediated by diamagnetic metal ions: l.s.
 Co(iii) vs Ga(iii)
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              1286
_journal_page_last               1288
_journal_paper_doi               10.1039/b717004a
_journal_year                    2008
_chemical_formula_sum            'C84 H123 Ga N3 O3'
_chemical_formula_weight         1292.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.57(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4504(3)
_cell_length_b                   14.6410(3)
_cell_length_c                   33.8237(6)
_cell_measurement_reflns_used    233803
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.91
_cell_volume                     8092.9(3)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Nonius Kappa-CCD'
_diffrn_measurement_method       '2267 images at 0.5 deg. in /w and 22 sec.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            72722
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_description       'opaque block'
_exptl_crystal_F_000             2812
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.064
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         19810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_restrained_S_obs      1.064
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_obs          0.0443
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0388P)²+5.6927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1089
_refine_ls_wR_factor_obs         0.1029
_reflns_number_observed          16827
_reflns_number_total             19839
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b717004a.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+5.6927P] 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^)+(0.0388P)^2^+5.6927P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7003541
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Ga1 Ga 0.265782(10) 1.282835(11) -0.091894(5) 0.01281(5) Uani 1 d . .
O1 O 0.30241(7) 1.39980(7) -0.06706(3) 0.0162(2) Uani 1 d . .
C1 C 0.31997(9) 1.39481(10) -0.02884(4) 0.0153(3) Uani 1 d . .
C2 C 0.33233(10) 1.47362(11) -0.00420(5) 0.0198(3) Uani 1 d . .
C3 C 0.35022(10) 1.45959(11) 0.03611(5) 0.0212(3) Uani 1 d . .
H3 H 0.35776(10) 1.51175(11) 0.05283(5) 0.025 Uiso 1 calc R .
C4 C 0.35816(9) 1.37170(11) 0.05437(4) 0.0169(3) Uani 1 d . .
C5 C 0.34751(9) 1.29573(10) 0.03072(4) 0.0163(3) Uani 1 d . .
H5 H 0.35402(9) 1.23676(10) 0.04237(4) 0.020 Uiso 1 calc R .
C6 C 0.32683(9) 1.30420(10) -0.01106(4) 0.0147(3) Uani 1 d . .
N7 N 0.31363(8) 1.23608(8) -0.03741(4) 0.0141(2) Uani 1 d . .
C8 C 0.31583(9) 1.14277(10) -0.02634(4) 0.0157(3) Uani 1 d . .
C9 C 0.27177(10) 1.10833(11) 0.00296(5) 0.0185(3) Uani 1 d . .
H9 H 0.23871(10) 1.14816(11) 0.01650(5) 0.022 Uiso 1 calc R .
C10 C 0.27563(10) 1.01526(11) 0.01277(5) 0.0201(3) Uani 1 d . .
C11 C 0.32325(10) 0.95868(11) -0.00827(5) 0.0203(3) Uani 1 d . .
H11 H 0.32599(10) 0.89544(11) -0.00197(5) 0.024 Uiso 1 calc R .
C12 C 0.36741(9) 0.99147(10) -0.03843(5) 0.0178(3) Uani 1 d . .
C13 C 0.36283(9) 1.08397(10) -0.04726(5) 0.0164(3) Uani 1 d . .
H13 H 0.39185(9) 1.10773(10) -0.06770(5) 0.020 Uiso 1 calc R .
C14 C 0.32653(13) 1.56935(11) -0.02283(5) 0.0294(4) Uani 1 d . .
C15 C 0.3388(2) 1.64450(13) 0.00901(6) 0.0509(7) Uani 1 d . .
H15A H 0.3924(2) 1.63690(13) 0.02457(6) 0.076 Uiso 1 calc R .
H15B H 0.2958(2) 1.64004(13) 0.02669(6) 0.076 Uiso 1 calc R .
H15C H 0.3362(2) 1.70449(13) -0.00393(6) 0.076 Uiso 1 calc R .
C16 C 0.39412(14) 1.57954(13) -0.05038(6) 0.0357(5) Uani 1 d . .
H16A H 0.44767(14) 1.57016(13) -0.03501(6) 0.054 Uiso 1 calc R .
H16B H 0.39173(14) 1.64094(13) -0.06199(6) 0.054 Uiso 1 calc R .
H16C H 0.38602(14) 1.53400(13) -0.07171(6) 0.054 Uiso 1 calc R .
C17 C 0.24262(14) 1.58374(13) -0.04627(6) 0.0378(5) Uani 1 d . .
H17A H 0.23988(14) 1.64506(13) -0.05796(6) 0.057 Uiso 1 calc R .
H17B H 0.20010(14) 1.57734(13) -0.02840(6) 0.057 Uiso 1 calc R .
H17C H 0.23399(14) 1.53805(13) -0.06751(6) 0.057 Uiso 1 calc R .
C18 C 0.37211(10) 1.36293(11) 0.09973(5) 0.0201(3) Uani 1 d . .
C19 C 0.28851(12) 1.3445(2) 0.11415(6) 0.0397(5) Uani 1 d . .
H19A H 0.25115(12) 1.3949(2) 0.10592(6) 0.060 Uiso 1 calc R .
H19B H 0.29499(12) 1.3396(2) 0.14323(6) 0.060 Uiso 1 calc R .
H19C H 0.26600(12) 1.2873(2) 0.10249(6) 0.060 Uiso 1 calc R .
C20 C 0.4071(2) 1.45005(14) 0.11989(6) 0.0396(5) Uani 1 d . .
H20A H 0.3708(2) 1.50154(14) 0.11193(6) 0.059 Uiso 1 calc R .
H20B H 0.4614(2) 1.46196(14) 0.11182(6) 0.059 Uiso 1 calc R .
H20C H 0.4114(2) 1.44255(14) 0.14885(6) 0.059 Uiso 1 calc R .
C21 C 0.42985(13) 1.28412(14) 0.11268(5) 0.0319(4) Uani 1 d . .
H21A H 0.40843(13) 1.22749(14) 0.10002(5) 0.048 Uiso 1 calc R .
H21B H 0.43411(13) 1.27743(14) 0.14167(5) 0.048 Uiso 1 calc R .
H21C H 0.48410(13) 1.29685(14) 0.10465(5) 0.048 Uiso 1 calc R .
C22 C 0.23049(12) 0.98093(12) 0.04716(6) 0.0274(4) Uani 1 d . .
C23 C 0.23356(13) 0.87627(13) 0.05108(6) 0.0341(4) Uani 1 d . .
H23A H 0.20771(13) 0.84848(13) 0.02643(6) 0.051 Uiso 1 calc R .
H23B H 0.20425(13) 0.85737(13) 0.07337(6) 0.051 Uiso 1 calc R .
H23C H 0.29069(13) 0.85628(13) 0.05595(6) 0.051 Uiso 1 calc R .
C24 C 0.2712(2) 1.0222(2) 0.08604(6) 0.0476(6) Uani 1 d . .
H24A H 0.3288(2) 1.0037(2) 0.09013(6) 0.071 Uiso 1 calc R .
H24B H 0.2432(2) 1.0004(2) 0.10830(6) 0.071 Uiso 1 calc R .
H24C H 0.2677(2) 1.0890(2) 0.08459(6) 0.071 Uiso 1 calc R .
C25 C 0.14038(13) 1.01000(15) 0.04083(7) 0.0420(5) Uani 1 d . .
H25A H 0.11420(13) 0.98360(15) 0.01594(7) 0.063 Uiso 1 calc R .
H25B H 0.13693(13) 1.07676(15) 0.03939(7) 0.063 Uiso 1 calc R .
H25C H 0.11243(13) 0.98820(15) 0.06311(7) 0.063 Uiso 1 calc R .
C26 C 0.41955(10) 0.92555(11) -0.06020(5) 0.0208(3) Uani 1 d . .
C27 C 0.47364(12) 0.86777(14) -0.03010(6) 0.0336(4) Uani 1 d . .
H27A H 0.43926(12) 0.83496(14) -0.01299(6) 0.050 Uiso 1 calc R .
H27B H 0.51178(12) 0.90758(14) -0.01374(6) 0.050 Uiso 1 calc R .
H27C H 0.50455(12) 0.82372(14) -0.04429(6) 0.050 Uiso 1 calc R .
C28 C 0.36269(12) 0.86234(13) -0.08685(6) 0.0304(4) Uani 1 d . .
H28A H 0.32703(12) 0.82905(13) -0.07054(6) 0.046 Uiso 1 calc R .
H28B H 0.39553(12) 0.81874(13) -0.10024(6) 0.046 Uiso 1 calc R .
H28C H 0.32917(12) 0.89884(13) -0.10682(6) 0.046 Uiso 1 calc R .
C29 C 0.47401(13) 0.97612(13) -0.08658(7) 0.0370(5) Uani 1 d . .
H29A H 0.43993(13) 1.01342(13) -0.10601(7) 0.055 Uiso 1 calc R .
H29B H 0.50492(13) 0.93177(13) -0.10061(7) 0.055 Uiso 1 calc R .
H29C H 0.51215(13) 1.01563(13) -0.07006(7) 0.055 Uiso 1 calc R .
O31 O 0.36553(6) 1.27306(7) -0.11774(3) 0.0158(2) Uani 1 d . .
C31 C 0.36797(9) 1.20432(10) -0.14177(4) 0.0141(3) Uani 1 d . .
C32 C 0.43513(9) 1.18745(11) -0.16360(5) 0.0174(3) Uani 1 d . .
C33 C 0.42808(10) 1.11474(11) -0.18988(5) 0.0191(3) Uani 1 d . .
H33 H 0.47278(10) 1.10263(11) -0.20456(5) 0.023 Uiso 1 calc R .
C34 C 0.35805(10) 1.05664(10) -0.19640(5) 0.0173(3) Uani 1 d . .
C35 C 0.29444(9) 1.07119(10) -0.17458(4) 0.0161(3) Uani 1 d . .
H35 H 0.24759(9) 1.03286(10) -0.17828(4) 0.019 Uiso 1 calc R .
C36 C 0.29786(9) 1.14333(10) -0.14635(4) 0.0144(3) Uani 1 d . .
N37 N 0.24027(7) 1.16363(9) -0.12294(4) 0.0148(2) Uani 1 d . .
C38 C 0.16503(9) 1.11341(10) -0.12803(4) 0.0155(3) Uani 1 d . .
C39 C 0.15928(10) 1.02722(11) -0.11151(5) 0.0194(3) Uani 1 d . .
H39 H 0.20493(10) 1.00178(11) -0.09551(5) 0.023 Uiso 1 calc R .
C40 C 0.08602(10) 0.97761(11) -0.11844(5) 0.0217(3) Uani 1 d . .
C41 C 0.02036(10) 1.01825(12) -0.14123(5) 0.0236(3) Uani 1 d . .
H41 H -0.02975(10) 0.98559(12) -0.14568(5) 0.028 Uiso 1 calc R .
C42 C 0.02475(10) 1.10521(12) -0.15793(5) 0.0213(3) Uani 1 d . .
C43 C 0.09823(9) 1.15247(11) -0.15096(5) 0.0191(3) Uani 1 d . .
H43 H 0.10295(9) 1.21174(11) -0.16190(5) 0.023 Uiso 1 calc R .
C44 C 0.51045(10) 1.24984(12) -0.15764(5) 0.0233(3) Uani 1 d . .
C45 C 0.54740(11) 1.24707(14) -0.11389(6) 0.0315(4) Uani 1 d . .
H45A H 0.50613(11) 1.26637(14) -0.09690(6) 0.047 Uiso 1 calc R .
H45B H 0.59451(11) 1.28837(14) -0.10999(6) 0.047 Uiso 1 calc R .
H45C H 0.56515(11) 1.18468(14) -0.10684(6) 0.047 Uiso 1 calc R .
C46 C 0.57625(12) 1.21937(15) -0.18346(7) 0.0376(5) Uani 1 d . .
H46A H 0.62347(12) 1.26041(15) -0.17902(7) 0.056 Uiso 1 calc R .
H46B H 0.55390(12) 1.22135(15) -0.21158(7) 0.056 Uiso 1 calc R .
H46C H 0.59344(12) 1.15687(15) -0.17629(7) 0.056 Uiso 1 calc R .
C47 C 0.48557(12) 1.34813(12) -0.16965(6) 0.0287(4) Uani 1 d . .
H47A H 0.44343(12) 1.36933(12) -0.15353(6) 0.043 Uiso 1 calc R .
H47B H 0.46392(12) 1.34956(12) -0.19786(6) 0.043 Uiso 1 calc R .
H47C H 0.53352(12) 1.38812(12) -0.16519(6) 0.043 Uiso 1 calc R .
C48 C 0.35745(10) 0.97977(11) -0.22709(5) 0.0209(3) Uani 1 d . .
C49 C 0.27585(11) 0.92885(12) -0.23228(5) 0.0258(4) Uani 1 d . .
H49A H 0.27793(11) 0.88035(12) -0.25211(5) 0.039 Uiso 1 calc R .
H49B H 0.23175(11) 0.97162(12) -0.24127(5) 0.039 Uiso 1 calc R .
H49C H 0.26554(11) 0.90193(12) -0.20680(5) 0.039 Uiso 1 calc R .
C50 C 0.37093(12) 1.01961(13) -0.26797(5) 0.0290(4) Uani 1 d . .
H50A H 0.42294(12) 1.05289(13) -0.26574(5) 0.044 Uiso 1 calc R .
H50B H 0.32605(12) 1.06144(13) -0.27692(5) 0.044 Uiso 1 calc R .
H50C H 0.37236(12) 0.96987(13) -0.28726(5) 0.044 Uiso 1 calc R .
C51 C 0.42631(12) 0.91204(12) -0.21345(6) 0.0308(4) Uani 1 d . .
H51A H 0.47882(12) 0.94434(12) -0.21007(6) 0.046 Uiso 1 calc R .
H51B H 0.42796(12) 0.86398(12) -0.23351(6) 0.046 Uiso 1 calc R .
H51C H 0.41607(12) 0.88457(12) -0.18806(6) 0.046 Uiso 1 calc R .
C52 C 0.08183(12) 0.87890(12) -0.10338(6) 0.0301(4) Uani 1 d . .
C53 C -0.00567(14) 0.8436(2) -0.10548(10) 0.0548(7) Uani 1 d . .
H53A H -0.03725(14) 0.8828(2) -0.08939(10) 0.082 Uiso 1 calc R .
H53B H -0.00530(14) 0.7810(2) -0.09522(10) 0.082 Uiso 1 calc R .
H53C H -0.03075(14) 0.8443(2) -0.13320(10) 0.082 Uiso 1 calc R .
C54 C 0.13008(15) 0.81800(15) -0.12830(8) 0.0463(6) Uani 1 d . .
H54A H 0.18646(15) 0.84039(15) -0.12707(8) 0.069 Uiso 1 calc R .
H54B H 0.10479(15) 0.81873(15) -0.15598(8) 0.069 Uiso 1 calc R .
H54C H 0.13025(15) 0.75542(15) -0.11801(8) 0.069 Uiso 1 calc R .
C55 C 0.1185(2) 0.8728(2) -0.05952(8) 0.0726(10) Uani 1 d . .
H55A H 0.0874(2) 0.9122(2) -0.04329(8) 0.109 Uiso 1 calc R .
H55B H 0.1757(2) 0.8929(2) -0.05701(8) 0.109 Uiso 1 calc R .
H55C H 0.1159(2) 0.8095(2) -0.05033(8) 0.109 Uiso 1 calc R .
C56 C -0.04963(10) 1.14362(13) -0.18395(6) 0.0286(4) Uani 1 d . .
C57 C -0.12014(14) 1.1560(2) -0.15854(8) 0.0616(8) Uani 1 d . .
H57A H -0.13220(14) 1.0975(2) -0.14644(8) 0.092 Uiso 1 calc R .
H57B H -0.16882(14) 1.1776(2) -0.17537(8) 0.092 Uiso 1 calc R .
H57C H -0.10453(14) 1.2009(2) -0.13756(8) 0.092 Uiso 1 calc R .
C58 C -0.03178(15) 1.2354(2) -0.20253(9) 0.0562(7) Uani 1 d . .
H58A H -0.01523(15) 1.2797(2) -0.18141(9) 0.084 Uiso 1 calc R .
H58B H -0.08110(15) 1.2574(2) -0.21873(9) 0.084 Uiso 1 calc R .
H58C H 0.01245(15) 1.2280(2) -0.21937(9) 0.084 Uiso 1 calc R .
C59 C -0.07519(13) 1.0765(2) -0.21778(6) 0.0398(5) Uani 1 d . .
H59A H -0.08703(13) 1.0169(2) -0.20661(6) 0.060 Uiso 1 calc R .
H59B H -0.03068(13) 1.0702(2) -0.23453(6) 0.060 Uiso 1 calc R .
H59C H -0.12423(13) 1.0995(2) -0.23388(6) 0.060 Uiso 1 calc R .
O61 O 0.16020(6) 1.28294(7) -0.06962(3) 0.0168(2) Uani 1 d . .
C61 C 0.10633(9) 1.33764(10) -0.08763(4) 0.0158(3) Uani 1 d . .
C62 C 0.03008(10) 1.35593(11) -0.07308(5) 0.0200(3) Uani 1 d . .
C63 C -0.02294(10) 1.41350(12) -0.09546(5) 0.0240(3) Uani 1 d . .
H63 H -0.07378(10) 1.42680(12) -0.08594(5) 0.029 Uiso 1 calc R .
C64 C -0.00665(10) 1.45462(11) -0.13206(5) 0.0223(3) Uani 1 d . .
C65 C 0.06698(10) 1.43853(11) -0.14572(5) 0.0197(3) Uani 1 d . .
H65 H 0.07906(10) 1.46583(11) -0.16985(5) 0.024 Uiso 1 calc R .
C66 C 0.12554(9) 1.38111(10) -0.12394(4) 0.0154(3) Uani 1 d . .
N67 N 0.19883(8) 1.35954(9) -0.13419(4) 0.0149(2) Uani 1 d . .
C68 C 0.22737(9) 1.39720(10) -0.16886(4) 0.0148(3) Uani 1 d . .
C69 C 0.22698(9) 1.34312(10) -0.20256(5) 0.0170(3) Uani 1 d . .
H69 H 0.20548(9) 1.28289(10) -0.20257(5) 0.020 Uiso 1 calc R .
C70 C 0.25792(9) 1.37657(11) -0.23642(5) 0.0176(3) Uani 1 d . .
C71 C 0.28915(10) 1.46520(11) -0.23497(5) 0.0189(3) Uani 1 d . .
H71 H 0.31005(10) 1.48903(11) -0.25790(5) 0.023 Uiso 1 calc R .
C72 C 0.29097(9) 1.52036(10) -0.20123(5) 0.0172(3) Uani 1 d . .
C73 C 0.25952(9) 1.48523(10) -0.16784(5) 0.0168(3) Uani 1 d . .
H73 H 0.26001(9) 1.52125(10) -0.14445(5) 0.020 Uiso 1 calc R .
C74 C 0.01059(11) 1.31150(12) -0.03425(5) 0.0260(4) Uani 1 d . .
C75 C 0.01107(12) 1.20677(12) -0.03857(6) 0.0316(4) Uani 1 d . .
H75A H -0.00142(12) 1.17861(12) -0.01369(6) 0.047 Uiso 1 calc R .
H75B H 0.06520(12) 1.18665(12) -0.04448(6) 0.047 Uiso 1 calc R .
H75C H -0.03027(12) 1.18844(12) -0.06031(6) 0.047 Uiso 1 calc R .
C76 C -0.07428(14) 1.3399(2) -0.02404(7) 0.0447(6) Uani 1 d . .
H76A H -0.08506(14) 1.3106(2) 0.00087(7) 0.067 Uiso 1 calc R .
H76B H -0.11592(14) 1.3210(2) -0.04552(7) 0.067 Uiso 1 calc R .
H76C H -0.07608(14) 1.4064(2) -0.02094(7) 0.067 Uiso 1 calc R .
C77 C 0.07413(13) 1.34120(15) 0.00017(6) 0.0360(5) Uani 1 d . .
H77A H 0.06140(13) 1.31261(15) 0.02493(6) 0.054 Uiso 1 calc R .
H77B H 0.07276(13) 1.40779(15) 0.00296(6) 0.054 Uiso 1 calc R .
H77C H 0.12878(13) 1.32215(15) -0.00540(6) 0.054 Uiso 1 calc R .
C78 C -0.07169(11) 1.51729(13) -0.15377(6) 0.0289(4) Uani 1 d . .
C79 C -0.05031(14) 1.5432(2) -0.19531(7) 0.0458(6) Uani 1 d . .
H79A H 0.00288(14) 1.5741(2) -0.19287(7) 0.069 Uiso 1 calc R .
H79B H -0.09241(14) 1.5843(2) -0.20816(7) 0.069 Uiso 1 calc R .
H79C H -0.04773(14) 1.4879(2) -0.21142(7) 0.069 Uiso 1 calc R .
C80 C -0.15487(12) 1.46942(15) -0.15897(7) 0.0379(5) Uani 1 d . .
H80A H -0.19587(12) 1.51021(15) -0.17288(7) 0.057 Uiso 1 calc R .
H80B H -0.17097(12) 1.45386(15) -0.13278(7) 0.057 Uiso 1 calc R .
H80C H -0.15107(12) 1.41350(15) -0.17458(7) 0.057 Uiso 1 calc R .
C81 C -0.07606(12) 1.60412(14) -0.12884(7) 0.0377(5) Uani 1 d . .
H81A H -0.02247(12) 1.63415(14) -0.12572(7) 0.056 Uiso 1 calc R .
H81B H -0.09151(12) 1.58807(14) -0.10258(7) 0.056 Uiso 1 calc R .
H81C H -0.11700(12) 1.64569(14) -0.14227(7) 0.056 Uiso 1 calc R .
C82 C 0.26172(11) 1.31789(11) -0.27367(5) 0.0216(3) Uani 1 d . .
C83 C 0.2270(2) 1.36954(15) -0.31100(6) 0.0434(5) Uani 1 d . .
H83A H 0.2567(2) 1.42713(15) -0.31273(6) 0.065 Uiso 1 calc R .
H83B H 0.1689(2) 1.38243(15) -0.30969(6) 0.065 Uiso 1 calc R .
H83C H 0.2330(2) 1.33225(15) -0.33455(6) 0.065 Uiso 1 calc R .
C84 C 0.35172(12) 1.29265(15) -0.27645(6) 0.0364(5) Uani 1 d . .
H84A H 0.37365(12) 1.25952(15) -0.25239(6) 0.055 Uiso 1 calc R .
H84B H 0.38363(12) 1.34847(15) -0.27891(6) 0.055 Uiso 1 calc R .
H84C H 0.35518(12) 1.25390(15) -0.29982(6) 0.055 Uiso 1 calc R .
C85 C 0.21412(13) 1.22867(13) -0.27186(6) 0.0334(4) Uani 1 d . .
H85A H 0.23554(13) 1.19437(13) -0.24804(6) 0.050 Uiso 1 calc R .
H85B H 0.22019(13) 1.19211(13) -0.29561(6) 0.050 Uiso 1 calc R .
H85C H 0.15609(13) 1.24229(13) -0.27076(6) 0.050 Uiso 1 calc R .
C86 C 0.33012(11) 1.61578(11) -0.20144(5) 0.0231(3) Uani 1 d . .
C87 C 0.42102(12) 1.60367(15) -0.20925(7) 0.0368(5) Uani 1 d . .
H87A H 0.42317(12) 1.57119(15) -0.23444(7) 0.055 Uiso 1 calc R .
H87B H 0.45041(12) 1.56840(15) -0.18750(7) 0.055 Uiso 1 calc R .
H87C H 0.44666(12) 1.66381(15) -0.21072(7) 0.055 Uiso 1 calc R .
C88 C 0.3293(2) 1.66594(15) -0.16249(7) 0.0455(6) Uani 1 d . .
H88A H 0.3565(2) 1.62872(15) -0.14081(7) 0.068 Uiso 1 calc R .
H88B H 0.2725(2) 1.67743(15) -0.15766(7) 0.068 Uiso 1 calc R .
H88C H 0.3581(2) 1.72422(15) -0.16372(7) 0.068 Uiso 1 calc R .
C89 C 0.28804(13) 1.67272(13) -0.23534(6) 0.0357(4) Uani 1 d . .
H89A H 0.28890(13) 1.63965(13) -0.26048(6) 0.054 Uiso 1 calc R .
H89B H 0.31685(13) 1.73101(13) -0.23674(6) 0.054 Uiso 1 calc R .
H89C H 0.23123(13) 1.68422(13) -0.23067(6) 0.054 Uiso 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'
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
_geom_angle_publ_flag
O31 Ga1 O61 174.10(4) . . ?
O31 Ga1 O1 91.31(4) . . ?
O61 Ga1 O1 94.37(4) . . ?
O31 Ga1 N7 97.06(5) . . ?
O61 Ga1 N7 85.45(5) . . ?
O1 Ga1 N7 80.73(5) . . ?
O31 Ga1 N67 98.07(5) . . ?
O61 Ga1 N67 80.74(5) . . ?
O1 Ga1 N67 86.26(5) . . ?
N7 Ga1 N67 160.22(5) . . ?
O31 Ga1 N37 80.90(5) . . ?
O61 Ga1 N37 93.36(5) . . ?
O1 Ga1 N37 171.92(5) . . ?
N7 Ga1 N37 102.24(5) . . ?
N67 Ga1 N37 92.68(5) . . ?
C1 O1 Ga1 113.52(9) . . ?
O1 C1 C2 122.65(14) . . ?
O1 C1 C6 117.52(13) . . ?
C2 C1 C6 119.83(13) . . ?
C3 C2 C1 117.30(14) . . ?
C3 C2 C14 122.60(14) . . ?
C1 C2 C14 120.10(14) . . ?
C2 C3 C4 124.18(14) . . ?
C5 C4 C3 118.70(14) . . ?
C5 C4 C18 120.79(14) . . ?
C3 C4 C18 120.35(14) . . ?
C4 C5 C6 120.68(14) . . ?
N7 C6 C5 126.83(14) . . ?
N7 C6 C1 113.88(13) . . ?
C5 C6 C1 119.28(13) . . ?
C6 N7 C8 123.06(13) . . ?
C6 N7 Ga1 111.61(10) . . ?
C8 N7 Ga1 123.97(10) . . ?
C9 C8 C13 120.04(14) . . ?
C9 C8 N7 122.67(13) . . ?
C13 C8 N7 117.26(14) . . ?
C8 C9 C10 120.58(14) . . ?
C11 C10 C9 118.10(15) . . ?
C11 C10 C22 122.85(15) . . ?
C9 C10 C22 119.00(14) . . ?
C10 C11 C12 122.48(15) . . ?
C13 C12 C11 118.08(14) . . ?
C13 C12 C26 122.04(15) . . ?
C11 C12 C26 119.87(14) . . ?
C12 C13 C8 120.70(15) . . ?
C17 C14 C2 110.5(2) . . ?
C17 C14 C15 107.7(2) . . ?
C2 C14 C15 111.67(15) . . ?
C17 C14 C16 110.2(2) . . ?
C2 C14 C16 108.8(2) . . ?
C15 C14 C16 108.0(2) . . ?
C21 C18 C20 108.2(2) . . ?
C21 C18 C4 111.59(13) . . ?
C20 C18 C4 112.52(14) . . ?
C21 C18 C19 109.1(2) . . ?
C20 C18 C19 108.1(2) . . ?
C4 C18 C19 107.23(14) . . ?
C24 C22 C25 109.4(2) . . ?
C24 C22 C10 108.64(15) . . ?
C25 C22 C10 110.3(2) . . ?
C24 C22 C23 108.2(2) . . ?
C25 C22 C23 108.1(2) . . ?
C10 C22 C23 112.19(15) . . ?
C29 C26 C27 108.8(2) . . ?
C29 C26 C28 108.0(2) . . ?
C27 C26 C28 109.09(15) . . ?
C29 C26 C12 111.91(14) . . ?
C27 C26 C12 110.08(14) . . ?
C28 C26 C12 108.97(13) . . ?
C31 O31 Ga1 115.19(9) . . ?
O31 C31 C32 122.88(13) . . ?
O31 C31 C36 117.56(13) . . ?
C32 C31 C36 119.55(13) . . ?
C33 C32 C31 117.09(14) . . ?
C33 C32 C44 123.36(14) . . ?
C31 C32 C44 119.55(14) . . ?
C32 C33 C34 124.35(14) . . ?
C35 C34 C33 118.57(14) . . ?
C35 C34 C48 122.41(14) . . ?
C33 C34 C48 119.02(13) . . ?
C34 C35 C36 120.38(14) . . ?
N37 C36 C35 125.98(13) . . ?
N37 C36 C31 114.10(13) . . ?
C35 C36 C31 119.91(13) . . ?
C36 N37 C38 118.44(12) . . ?
C36 N37 Ga1 111.99(10) . . ?
C38 N37 Ga1 128.33(10) . . ?
C39 C38 C43 120.78(14) . . ?
C39 C38 N37 121.06(14) . . ?
C43 C38 N37 118.14(14) . . ?
C38 C39 C40 120.0(2) . . ?
C41 C40 C39 118.0(2) . . ?
C41 C40 C52 121.74(15) . . ?
C39 C40 C52 120.1(2) . . ?
C40 C41 C42 122.83(15) . . ?
C43 C42 C41 118.0(2) . . ?
C43 C42 C56 122.5(2) . . ?
C41 C42 C56 119.49(15) . . ?
C42 C43 C38 120.36(15) . . ?
C46 C44 C32 111.35(14) . . ?
C46 C44 C45 108.3(2) . . ?
C32 C44 C45 109.63(14) . . ?
C46 C44 C47 107.8(2) . . ?
C32 C44 C47 109.62(14) . . ?
C45 C44 C47 110.09(15) . . ?
C49 C48 C34 111.97(13) . . ?
C49 C48 C51 109.11(14) . . ?
C34 C48 C51 108.89(14) . . ?
C49 C48 C50 107.24(14) . . ?
C34 C48 C50 109.88(13) . . ?
C51 C48 C50 109.71(15) . . ?
C54 C52 C53 109.1(2) . . ?
C54 C52 C40 108.9(2) . . ?
C53 C52 C40 112.4(2) . . ?
C54 C52 C55 109.3(2) . . ?
C53 C52 C55 106.9(2) . . ?
C40 C52 C55 110.3(2) . . ?
C58 C56 C59 107.9(2) . . ?
C58 C56 C42 112.43(15) . . ?
C59 C56 C42 109.1(2) . . ?
C58 C56 C57 108.7(2) . . ?
C59 C56 C57 109.6(2) . . ?
C42 C56 C57 109.1(2) . . ?
C61 O61 Ga1 113.99(9) . . ?
O61 C61 C62 122.44(14) . . ?
O61 C61 C66 117.81(13) . . ?
C62 C61 C66 119.75(14) . . ?
C63 C62 C61 116.93(14) . . ?
C63 C62 C74 123.37(14) . . ?
C61 C62 C74 119.70(14) . . ?
C62 C63 C64 124.38(15) . . ?
C65 C64 C63 118.81(15) . . ?
C65 C64 C78 122.6(2) . . ?
C63 C64 C78 118.53(14) . . ?
C64 C65 C66 120.15(15) . . ?
N67 C66 C65 125.93(14) . . ?
N67 C66 C61 114.12(13) . . ?
C65 C66 C61 119.92(13) . . ?
C66 N67 C68 121.15(13) . . ?
C66 N67 Ga1 112.37(10) . . ?
C68 N67 Ga1 126.06(10) . . ?
C69 C68 C73 120.98(14) . . ?
C69 C68 N67 119.00(13) . . ?
C73 C68 N67 119.91(13) . . ?
C68 C69 C70 120.43(14) . . ?
C69 C70 C71 117.75(14) . . ?
C69 C70 C82 122.11(14) . . ?
C71 C70 C82 120.09(14) . . ?
C70 C71 C72 122.74(14) . . ?
C73 C72 C71 118.29(14) . . ?
C73 C72 C86 122.24(14) . . ?
C71 C72 C86 119.44(14) . . ?
C68 C73 C72 119.80(14) . . ?
C62 C74 C76 111.28(15) . . ?
C62 C74 C77 109.79(14) . . ?
C76 C74 C77 108.1(2) . . ?
C62 C74 C75 109.71(15) . . ?
C76 C74 C75 107.8(2) . . ?
C77 C74 C75 110.1(2) . . ?
C80 C78 C64 110.3(2) . . ?
C80 C78 C81 110.2(2) . . ?
C64 C78 C81 107.9(2) . . ?
C80 C78 C79 107.7(2) . . ?
C64 C78 C79 111.50(15) . . ?
C81 C78 C79 109.2(2) . . ?
C83 C82 C85 108.2(2) . . ?
C83 C82 C70 110.84(14) . . ?
C85 C82 C70 112.16(13) . . ?
C83 C82 C84 109.9(2) . . ?
C85 C82 C84 107.3(2) . . ?
C70 C82 C84 108.36(14) . . ?
C88 C86 C89 110.0(2) . . ?
C88 C86 C72 113.07(14) . . ?
C89 C86 C72 110.30(14) . . ?
C88 C86 C87 108.0(2) . . ?
C89 C86 C87 107.3(2) . . ?
C72 C86 C87 107.93(14) . . ?
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
Ga1 O31 1.9508(10) . ?
Ga1 O61 1.9707(11) . ?
Ga1 O1 1.9711(11) . ?
Ga1 N7 2.0376(13) . ?
Ga1 N67 2.0398(13) . ?
Ga1 N37 2.0553(13) . ?
O1 C1 1.294(2) . ?
C1 C2 1.424(2) . ?
C1 C6 1.456(2) . ?
C2 C3 1.377(2) . ?
C2 C14 1.535(2) . ?
C3 C4 1.427(2) . ?
C4 C5 1.370(2) . ?
C4 C18 1.531(2) . ?
C5 C6 1.420(2) . ?
C6 N7 1.339(2) . ?
N7 C8 1.416(2) . ?
C8 C9 1.388(2) . ?
C8 C13 1.402(2) . ?
C9 C10 1.402(2) . ?
C10 C11 1.390(2) . ?
C10 C22 1.535(2) . ?
C11 C12 1.403(2) . ?
C12 C13 1.387(2) . ?
C12 C26 1.534(2) . ?
C14 C17 1.526(3) . ?
C14 C15 1.537(2) . ?
C14 C16 1.538(3) . ?
C18 C21 1.526(2) . ?
C18 C20 1.527(2) . ?
C18 C19 1.535(2) . ?
C22 C24 1.531(3) . ?
C22 C25 1.533(3) . ?
C22 C23 1.538(2) . ?
C26 C29 1.527(3) . ?
C26 C27 1.528(2) . ?
C26 C28 1.533(2) . ?
O31 C31 1.297(2) . ?
C31 C32 1.419(2) . ?
C31 C36 1.453(2) . ?
C32 C33 1.383(2) . ?
C32 C44 1.534(2) . ?
C33 C34 1.429(2) . ?
C34 C35 1.365(2) . ?
C34 C48 1.530(2) . ?
C35 C36 1.421(2) . ?
C36 N37 1.336(2) . ?
N37 C38 1.433(2) . ?
C38 C39 1.388(2) . ?
C38 C43 1.393(2) . ?
C39 C40 1.404(2) . ?
C40 C41 1.387(2) . ?
C40 C52 1.537(2) . ?
C41 C42 1.398(2) . ?
C42 C43 1.389(2) . ?
C42 C56 1.530(2) . ?
C44 C46 1.533(2) . ?
C44 C45 1.535(3) . ?
C44 C47 1.538(3) . ?
C48 C49 1.528(2) . ?
C48 C51 1.536(2) . ?
C48 C50 1.540(2) . ?
C52 C54 1.513(3) . ?
C52 C53 1.523(3) . ?
C52 C55 1.539(3) . ?
C56 C58 1.526(3) . ?
C56 C59 1.530(3) . ?
C56 C57 1.531(3) . ?
O61 C61 1.294(2) . ?
C61 C62 1.424(2) . ?
C61 C66 1.450(2) . ?
C62 C63 1.376(2) . ?
C62 C74 1.532(2) . ?
C63 C64 1.429(2) . ?
C64 C65 1.365(2) . ?
C64 C78 1.532(2) . ?
C65 C66 1.420(2) . ?
C66 N67 1.330(2) . ?
N67 C68 1.423(2) . ?
C68 C69 1.387(2) . ?
C68 C73 1.392(2) . ?
C69 C70 1.394(2) . ?
C70 C71 1.394(2) . ?
C70 C82 1.532(2) . ?
C71 C72 1.396(2) . ?
C72 C73 1.393(2) . ?
C72 C86 1.539(2) . ?
C74 C76 1.534(2) . ?
C74 C77 1.536(3) . ?
C74 C75 1.540(3) . ?
C78 C80 1.530(3) . ?
C78 C81 1.532(3) . ?
C78 C79 1.535(3) . ?
C82 C83 1.526(3) . ?
C82 C85 1.528(2) . ?
C82 C84 1.539(3) . ?
C86 C88 1.510(3) . ?
C86 C89 1.519(3) . ?
C86 C87 1.558(3) . ?
