#------------------------------------------------------------------------------
#$Date: 2016-03-26 12:46:26 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180215 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/01/7110148.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_7110148
loop_
_publ_author_name
'Fabrizio Moro'
'Danielle Kaminski'
'Floriana Tuna'
'George F. S. Whitehead'
'Grigore A. Timco'
'David Collison'
'Richard E. P. Winpenny'
'Arzhang Ardavan'
'Eric J. L. McInnes'
_publ_section_title
;
 Coherent electron spin manipulation in a dilute oriented ensemble of
 molecular nanomagnets: pulsed EPR on doped single crystals
;
_journal_name_full               Chem.Commun.
_journal_page_first              91
_journal_paper_doi               10.1039/c3cc46326e
_journal_volume                  50
_journal_year                    2013
_chemical_formula_sum            'C82 H152 F8 Ga7 N O32 Zn'
_chemical_formula_weight         2369.46
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           79
_space_group_name_Hall           'I 4'
_space_group_name_H-M_alt        'I 4'
_symmetry_space_group_name_Hall  'I 4'
_symmetry_space_group_name_H-M   'I 4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2013-06-26T11:36:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.8454(5)
_cell_length_b                   19.8454(5)
_cell_length_c                   15.8931(6)
_cell_measurement_temperature    100(2)
_cell_volume                     6259.3(3)
_computing_cell_refinement       'Bruker APEX SERVER'
_computing_data_collection       'Bruker APEX SERVER'
_computing_data_reduction        'Bruker APEX SERVER'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Prospector'
_diffrn_measurement_method       'phi and omega scans;1 degree slicing'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14378
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    2.492
_exptl_absorpt_correction_T_max  0.6356
_exptl_absorpt_correction_T_min  0.5219
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2452
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.507
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.193
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(10)
_refine_ls_extinction_coef       0.00102(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5191
_refine_ls_number_restraints     373
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0995
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0991P)²+96.6479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2611
_refine_ls_wR_factor_ref         0.2638
_reflns_number_gt                4870
_reflns_number_total             5191
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc46326e.txt
_cod_data_source_block           xrepw99_0m
_cod_database_code               7110148
#BEGIN Tags that were not found in dictionaries:
_diffrn_reflns_point_group_measured_fraction_ful 0.904
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'y, -x, z'
'-x, -y, z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, -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_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
Ga1 Ga 0.65261(7) 0.34102(7) 0.52635(11) 0.0420(4) Uani 0.88 1 d P . .
Ga2 Ga 0.71971(6) 0.49574(7) 0.49744(11) 0.0411(4) Uani 0.88 1 d P . .
Zn1 Zn 0.65261(7) 0.34102(7) 0.52635(11) 0.0420(4) Uani 0.13 1 d P . .
Zn2 Zn 0.71971(6) 0.49574(7) 0.49744(11) 0.0411(4) Uani 0.13 1 d P . .
F1 F 0.6478(3) 0.4316(3) 0.4816(5) 0.0429(16) Uani 1 1 d . . .
F2 F 0.5556(3) 0.3478(3) 0.5425(4) 0.0434(16) Uani 1 1 d . . .
O1 O 0.6529(5) 0.2494(4) 0.5696(7) 0.055(2) Uani 1 1 d . . .
O2 O 0.5582(5) 0.2069(4) 0.5173(7) 0.057(2) Uani 1 1 d . . .
O3 O 0.7332(5) 0.4624(5) 0.6153(6) 0.053(2) Uani 1 1 d . . .
O4 O 0.6648(5) 0.3755(4) 0.6405(6) 0.053(2) Uani 1 1 d . . .
O5 O 0.7482(4) 0.3320(5) 0.5047(8) 0.067(3) Uani 1 1 d . . .
O6 O 0.7844(5) 0.4315(5) 0.4512(6) 0.057(2) Uani 1 1 d . . .
O7 O 0.5289(5) 0.2962(5) 0.3838(7) 0.058(2) Uani 1 1 d . . .
O8 O 0.6389(4) 0.3084(5) 0.4100(6) 0.051(2) Uani 1 1 d . . .
C1 C 0.6155(8) 0.2005(6) 0.5517(8) 0.052(3) Uani 1 1 d U A .
C2 C 0.6417(7) 0.1291(6) 0.5695(9) 0.063(4) Uani 1 1 d DU . .
C3 C 0.6980(16) 0.1132(13) 0.517(2) 0.109(12) Uani 0.61(3) 1 d PDU A 1
H3A H 0.7348 0.1448 0.5283 0.164 Uiso 0.61(3) 1 calc PR A 1
H3B H 0.6846 0.1166 0.4578 0.164 Uiso 0.61(3) 1 calc PR A 1
H3C H 0.7131 0.0671 0.5289 0.164 Uiso 0.61(3) 1 calc PR A 1
C4 C 0.6554(16) 0.1313(14) 0.6622(13) 0.081(8) Uani 0.61(3) 1 d PDU A 1
H4A H 0.6139 0.1433 0.6921 0.122 Uiso 0.61(3) 1 calc PR A 1
H4B H 0.6902 0.1651 0.6738 0.122 Uiso 0.61(3) 1 calc PR A 1
H4C H 0.6709 0.087 0.6812 0.122 Uiso 0.61(3) 1 calc PR A 1
C5 C 0.5827(15) 0.0777(15) 0.555(3) 0.111(12) Uani 0.61(3) 1 d PDU A 1
H5A H 0.5449 0.089 0.5916 0.166 Uiso 0.61(3) 1 calc PR A 1
H5B H 0.5984 0.032 0.567 0.166 Uiso 0.61(3) 1 calc PR A 1
H5C H 0.568 0.0802 0.4957 0.166 Uiso 0.61(3) 1 calc PR A 1
C3B C 0.5961(19) 0.085(2) 0.614(3) 0.079(10) Uani 0.39(3) 1 d PDU A 2
H3B1 H 0.6177 0.0409 0.6224 0.119 Uiso 0.39(3) 1 calc PR A 2
H3B2 H 0.5549 0.0789 0.5808 0.119 Uiso 0.39(3) 1 calc PR A 2
H3B3 H 0.5848 0.1045 0.6687 0.119 Uiso 0.39(3) 1 calc PR A 2
C4B C 0.7122(14) 0.131(2) 0.603(3) 0.098(13) Uani 0.39(3) 1 d PDU A 2
H4B1 H 0.7382 0.165 0.571 0.147 Uiso 0.39(3) 1 calc PR A 2
H4B2 H 0.7333 0.0871 0.5961 0.147 Uiso 0.39(3) 1 calc PR A 2
H4B3 H 0.7114 0.1438 0.6622 0.147 Uiso 0.39(3) 1 calc PR A 2
C5B C 0.648(2) 0.0963(18) 0.4781(16) 0.071(9) Uani 0.39(3) 1 d PDU A 2
H5B1 H 0.6792 0.123 0.4439 0.107 Uiso 0.39(3) 1 calc PR A 2
H5B2 H 0.6036 0.0957 0.4511 0.107 Uiso 0.39(3) 1 calc PR A 2
H5B3 H 0.665 0.0501 0.4831 0.107 Uiso 0.39(3) 1 calc PR A 2
C6 C 0.5884(7) 0.3031(7) 0.3619(9) 0.054(3) Uani 1 1 d U . .
C7 C 0.6053(8) 0.3019(8) 0.2650(10) 0.074(4) Uani 1 1 d DU . .
C8 C 0.5468(9) 0.2803(11) 0.2156(12) 0.091(6) Uani 1 1 d DU . .
H8A H 0.5098 0.3124 0.2235 0.136 Uiso 1 1 calc R . .
H8B H 0.5324 0.2355 0.2343 0.136 Uiso 1 1 calc R . .
H8C H 0.559 0.2785 0.1559 0.136 Uiso 1 1 calc R . .
C9 C 0.6665(10) 0.2618(15) 0.2515(16) 0.145(10) Uani 1 1 d DU . .
H9A H 0.6572 0.2145 0.2649 0.218 Uiso 1 1 calc R . .
H9B H 0.7026 0.2785 0.2879 0.218 Uiso 1 1 calc R . .
H9C H 0.6804 0.2655 0.1925 0.218 Uiso 1 1 calc R . .
C10 C 0.6161(18) 0.3781(11) 0.2426(17) 0.171(12) Uani 1 1 d DU . .
H10A H 0.5743 0.403 0.2531 0.257 Uiso 1 1 calc R . .
H10B H 0.6285 0.3821 0.1832 0.257 Uiso 1 1 calc R . .
H10C H 0.6523 0.3966 0.2776 0.257 Uiso 1 1 calc R . .
C11 C 0.7949(7) 0.3684(8) 0.4740(9) 0.058(4) Uani 1 1 d U B .
C12 C 0.8609(7) 0.3376(8) 0.4538(10) 0.082(5) Uani 1 1 d DU . .
C13 C 0.8950(10) 0.3212(17) 0.5326(16) 0.096(9) Uani 0.59(2) 1 d PDU B 1
H13A H 0.9011 0.3624 0.5658 0.144 Uiso 0.59(2) 1 calc PR B 1
H13B H 0.9392 0.3014 0.5204 0.144 Uiso 0.59(2) 1 calc PR B 1
H13C H 0.8678 0.289 0.5645 0.144 Uiso 0.59(2) 1 calc PR B 1
C14 C 0.851(2) 0.2802(17) 0.395(3) 0.143(14) Uani 0.59(2) 1 d PDU B 1
H14A H 0.8281 0.2959 0.3445 0.215 Uiso 0.59(2) 1 calc PR B 1
H14B H 0.8238 0.2455 0.4229 0.215 Uiso 0.59(2) 1 calc PR B 1
H14C H 0.8951 0.2613 0.3801 0.215 Uiso 0.59(2) 1 calc PR B 1
C15 C 0.9072(12) 0.3912(14) 0.4087(19) 0.088(8) Uani 0.59(2) 1 d PDU B 1
H15A H 0.9122 0.4308 0.4449 0.131 Uiso 0.59(2) 1 calc PR B 1
H15B H 0.8865 0.4046 0.3553 0.131 Uiso 0.59(2) 1 calc PR B 1
H15C H 0.9516 0.3714 0.3978 0.131 Uiso 0.59(2) 1 calc PR B 1
C13B C 0.9146(17) 0.379(2) 0.483(3) 0.111(13) Uani 0.41(2) 1 d PDU B 2
H13D H 0.9578 0.3589 0.4673 0.166 Uiso 0.41(2) 1 calc PR B 2
H13E H 0.912 0.3834 0.5444 0.166 Uiso 0.41(2) 1 calc PR B 2
H13F H 0.9109 0.424 0.4574 0.166 Uiso 0.41(2) 1 calc PR B 2
C14B C 0.8610(17) 0.2640(12) 0.475(2) 0.084(11) Uani 0.41(2) 1 d PDU B 2
H14D H 0.8198 0.243 0.4535 0.126 Uiso 0.41(2) 1 calc PR B 2
H14E H 0.8627 0.2585 0.5365 0.126 Uiso 0.41(2) 1 calc PR B 2
H14F H 0.9004 0.2423 0.4498 0.126 Uiso 0.41(2) 1 calc PR B 2
C15B C 0.858(2) 0.340(2) 0.3544(14) 0.097(12) Uani 0.41(2) 1 d PDU B 2
H15D H 0.8229 0.309 0.3344 0.145 Uiso 0.41(2) 1 calc PR B 2
H15E H 0.9018 0.3254 0.3315 0.145 Uiso 0.41(2) 1 calc PR B 2
H15F H 0.8483 0.3856 0.3356 0.145 Uiso 0.41(2) 1 calc PR B 2
C16 C 0.6997(5) 0.4220(6) 0.6623(9) 0.046(3) Uani 1 1 d DU . .
C17 C 0.7044(7) 0.4422(7) 0.7570(9) 0.069(4) Uani 1 1 d DU . .
C18 C 0.6533(11) 0.4929(8) 0.7752(11) 0.128(9) Uani 1 1 d DU . .
H18A H 0.6087 0.4752 0.7608 0.192 Uiso 1 1 calc R . .
H18B H 0.6623 0.5335 0.7418 0.192 Uiso 1 1 calc R . .
H18C H 0.6546 0.5043 0.8352 0.192 Uiso 1 1 calc R . .
C19 C 0.7742(10) 0.4634(11) 0.7772(12) 0.139(10) Uani 1 1 d DU . .
H19A H 0.8054 0.4265 0.7645 0.209 Uiso 1 1 calc R . .
H19B H 0.7773 0.4748 0.8371 0.209 Uiso 1 1 calc R . .
H19C H 0.7861 0.503 0.7434 0.209 Uiso 1 1 calc R . .
C20 C 0.6886(7) 0.3769(8) 0.8080(9) 0.070(4) Uani 1 1 d DU . .
H20A H 0.7228 0.3426 0.7955 0.104 Uiso 1 1 calc R . .
H20B H 0.644 0.3599 0.7922 0.104 Uiso 1 1 calc R . .
H20C H 0.6892 0.3872 0.8683 0.104 Uiso 1 1 calc R . .
C101 C 0.5 0.5 0.583(2) 0.056(7) Uani 1 4 d SD . .
H101 H 0.512 0.4723 0.6321 0.084 Uiso 0.25 1 calc PR . .
H102 H 0.4515 0.5094 0.5842 0.084 Uiso 0.25 1 calc PR . .
H103 H 0.525 0.5425 0.5854 0.084 Uiso 0.25 1 calc PR . .
C102 C 0.5 0.5 0.430(2) 0.064(8) Uani 1 4 d SD . .
H104 H 0.5117 0.472 0.3811 0.096 Uiso 0.25 1 calc PR . .
H105 H 0.5254 0.5423 0.4274 0.096 Uiso 0.25 1 calc PR . .
H106 H 0.4516 0.5098 0.4291 0.096 Uiso 0.25 1 calc PR . .
N1 N 0.517(6) 0.464(3) 0.5068(18) 0.12(3) Uani 0.25 1 d PDU . .
H1A H 0.4947 0.4235 0.5068 0.142 Uiso 0.25 1 calc PR . .
H1B H 0.5624 0.4554 0.5068 0.142 Uiso 0.25 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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
F1 Ga1 O5 93.9(4) . .
F1 Ga1 O1 177.2(3) . .
O5 Ga1 O1 88.5(4) . .
F1 Ga1 F2 86.3(3) . .
O5 Ga1 F2 177.0(4) . .
O1 Ga1 F2 91.2(3) . .
F1 Ga1 O4 91.3(3) . .
O5 Ga1 O4 94.4(5) . .
O1 Ga1 O4 90.0(4) . .
F2 Ga1 O4 88.6(4) . .
F1 Ga1 O8 87.3(4) . .
O5 Ga1 O8 86.4(4) . .
O1 Ga1 O8 91.4(4) . .
F2 Ga1 O8 90.5(3) . .
O4 Ga1 O8 178.4(4) . .
F2 Ga2 F1 86.7(2) 2_655 .
F2 Ga2 O2 93.9(3) 2_655 2_655
F1 Ga2 O2 177.7(4) . 2_655
F2 Ga2 O7 91.3(4) 2_655 2_655
F1 Ga2 O7 89.0(4) . 2_655
O2 Ga2 O7 93.2(4) 2_655 2_655
F2 Ga2 O6 177.0(4) 2_655 .
F1 Ga2 O6 90.3(4) . .
O2 Ga2 O6 89.2(4) 2_655 .
O7 Ga2 O6 88.8(4) 2_655 .
F2 Ga2 O3 87.1(4) 2_655 .
F1 Ga2 O3 90.2(4) . .
O2 Ga2 O3 87.7(4) 2_655 .
O7 Ga2 O3 178.2(4) 2_655 .
O6 Ga2 O3 92.8(4) . .
Ga2 F1 Ga1 121.9(3) . .
Zn2 F2 Ga2 0.00(9) 3_565 3_565
Zn2 F2 Ga1 120.9(3) 3_565 .
Ga2 F2 Ga1 120.9(3) 3_565 .
C1 O1 Ga1 129.9(9) . .
C1 O2 Zn2 135.9(7) . 3_565
C1 O2 Ga2 135.9(7) . 3_565
Zn2 O2 Ga2 0.00(12) 3_565 3_565
C16 O3 Ga2 133.0(8) . .
C16 O4 Ga1 127.4(10) . .
C11 O5 Ga1 136.8(9) . .
C11 O6 Ga2 128.3(9) . .
C6 O7 Zn2 126.9(10) . 3_565
C6 O7 Ga2 126.9(10) . 3_565
Zn2 O7 Ga2 0.00(11) 3_565 3_565
C6 O8 Ga1 134.5(9) . .
O1 C1 O2 123.5(11) . .
O1 C1 C2 118.1(12) . .
O2 C1 C2 118.3(12) . .
C3 C2 C3B 130(2) . .
C3 C2 C4B 59(2) . .
C3B C2 C4B 116(2) . .
C3 C2 C4 116.1(18) . .
C3B C2 C4 70(2) . .
C4B C2 C4 59(2) . .
C3 C2 C1 111.2(14) . .
C3B C2 C1 116(2) . .
C4B C2 C1 111(2) . .
C4 C2 C1 102.4(14) . .
C3 C2 C5 110.5(18) . .
C3B C2 C5 38.0(19) . .
C4B C2 C5 141(2) . .
C4 C2 C5 107.6(16) . .
C1 C2 C5 108.6(17) . .
C3 C2 C5B 47.0(18) . .
C3B C2 C5B 104.2(19) . .
C4B C2 C5B 105.1(18) . .
C4 C2 C5B 153.2(18) . .
C1 C2 C5B 103.5(15) . .
C5 C2 C5B 70(2) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C2 C5 H5A 109.5 . .
C2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C2 C3B H3B1 109.5 . .
C2 C3B H3B2 109.5 . .
H3B1 C3B H3B2 109.5 . .
C2 C3B H3B3 109.5 . .
H3B1 C3B H3B3 109.5 . .
H3B2 C3B H3B3 109.5 . .
C2 C4B H4B1 109.5 . .
C2 C4B H4B2 109.5 . .
H4B1 C4B H4B2 109.5 . .
C2 C4B H4B3 109.5 . .
H4B1 C4B H4B3 109.5 . .
H4B2 C4B H4B3 109.5 . .
C2 C5B H5B1 109.5 . .
C2 C5B H5B2 109.5 . .
H5B1 C5B H5B2 109.5 . .
C2 C5B H5B3 109.5 . .
H5B1 C5B H5B3 109.5 . .
H5B2 C5B H5B3 109.5 . .
O7 C6 O8 126.5(14) . .
O7 C6 C7 118.4(13) . .
O8 C6 C7 115.0(12) . .
C8 C7 C9 114.6(14) . .
C8 C7 C10 105.6(16) . .
C9 C7 C10 112.1(17) . .
C8 C7 C6 111.1(14) . .
C9 C7 C6 109.1(14) . .
C10 C7 C6 103.7(14) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O5 C11 O6 121.9(10) . .
O5 C11 C12 119.5(14) . .
O6 C11 C12 118.2(14) . .
C13B C12 C13 60(2) . .
C13B C12 C11 111(2) . .
C13 C12 C11 108.5(14) . .
C13B C12 C14 138(3) . .
C13 C12 C14 115.3(19) . .
C11 C12 C14 109.7(19) . .
C13B C12 C14B 119(2) . .
C13 C12 C14B 66(2) . .
C11 C12 C14B 110.7(16) . .
C14 C12 C14B 52.7(19) . .
C13B C12 C15 47(2) . .
C13 C12 C15 105.7(15) . .
C11 C12 C15 109.5(14) . .
C14 C12 C15 108.0(18) . .
C14B C12 C15 139.4(17) . .
C13B C12 C15B 110(2) . .
C13 C12 C15B 151(2) . .
C11 C12 C15B 100.1(17) . .
C14 C12 C15B 52(2) . .
C14B C12 C15B 104.5(18) . .
C15 C12 C15B 63.2(19) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C12 C13B H13D 109.5 . .
C12 C13B H13E 109.5 . .
H13D C13B H13E 109.5 . .
C12 C13B H13F 109.5 . .
H13D C13B H13F 109.5 . .
H13E C13B H13F 109.5 . .
C12 C14B H14D 109.5 . .
C12 C14B H14E 109.5 . .
H14D C14B H14E 109.5 . .
C12 C14B H14F 109.5 . .
H14D C14B H14F 109.5 . .
H14E C14B H14F 109.5 . .
C12 C15B H15D 109.5 . .
C12 C15B H15E 109.5 . .
H15D C15B H15E 109.5 . .
C12 C15B H15F 109.5 . .
H15D C15B H15F 109.5 . .
H15E C15B H15F 109.5 . .
O4 C16 O3 127.5(14) . .
O4 C16 C17 120.5(12) . .
O3 C16 C17 111.9(11) . .
C18 C17 C19 114.2(12) . .
C18 C17 C20 109.4(11) . .
C19 C17 C20 108.1(11) . .
C18 C17 C16 109.1(11) . .
C19 C17 C16 109.7(12) . .
C20 C17 C16 106.1(11) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N1 C101 H101 109.5 . .
N1 C101 H102 109.5 . .
H101 C101 H102 109.5 . .
N1 C101 H103 109.5 . .
H101 C101 H103 109.5 . .
H102 C101 H103 109.5 . .
N1 C102 H104 109.5 . .
N1 C102 H105 109.5 . .
H104 C102 H105 109.5 . .
N1 C102 H106 109.5 . .
H104 C102 H106 109.5 . .
H105 C102 H106 109.5 . .
C101 N1 C102 114(4) . .
C101 N1 H1A 108.6 . .
C102 N1 H1A 108.6 . .
C101 N1 H1B 108.6 . .
C102 N1 H1B 108.6 . .
H1A N1 H1B 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 F1 1.935(7) .
Ga1 O5 1.936(9) .
Ga1 O1 1.943(9) .
Ga1 F2 1.947(7) .
Ga1 O4 1.953(10) .
Ga1 O8 1.978(9) .
Ga2 F2 1.928(7) 2_655
Ga2 F1 1.929(6) .
Ga2 O2 1.939(9) 2_655
Ga2 O7 1.948(11) 2_655
Ga2 O6 1.953(8) .
Ga2 O3 2.005(10) .
F2 Zn2 1.928(7) 3_565
F2 Ga2 1.928(7) 3_565
O1 C1 1.254(16) .
O2 C1 1.268(17) .
O2 Zn2 1.939(9) 3_565
O2 Ga2 1.939(9) 3_565
O3 C16 1.280(16) .
O4 C16 1.206(15) .
O5 C11 1.273(19) .
O6 C11 1.319(18) .
O7 C6 1.237(17) .
O7 Zn2 1.948(11) 3_565
O7 Ga2 1.948(11) 3_565
O8 C6 1.265(17) .
C1 C2 1.537(16) .
C2 C3 1.428(18) .
C2 C3B 1.447(19) .
C2 C4B 1.495(19) .
C2 C4 1.498(19) .
C2 C5 1.571(18) .
C2 C5B 1.597(19) .
C3 H3A 0.98 .
C3 H3B 0.98 .
C3 H3C 0.98 .
C4 H4A 0.98 .
C4 H4B 0.98 .
C4 H4C 0.98 .
C5 H5A 0.98 .
C5 H5B 0.98 .
C5 H5C 0.98 .
C3B H3B1 0.98 .
C3B H3B2 0.98 .
C3B H3B3 0.98 .
C4B H4B1 0.98 .
C4B H4B2 0.98 .
C4B H4B3 0.98 .
C5B H5B1 0.98 .
C5B H5B2 0.98 .
C5B H5B3 0.98 .
C6 C7 1.58(2) .
C7 C8 1.466(17) .
C7 C9 1.469(18) .
C7 C10 1.567(18) .
C8 H8A 0.98 .
C8 H8B 0.98 .
C8 H8C 0.98 .
C9 H9A 0.98 .
C9 H9B 0.98 .
C9 H9C 0.98 .
C10 H10A 0.98 .
C10 H10B 0.98 .
C10 H10C 0.98 .
C11 C12 1.481(16) .
C12 C13B 1.425(19) .
C12 C13 1.460(18) .
C12 C14 1.483(19) .
C12 C14B 1.500(19) .
C12 C15 1.578(19) .
C12 C15B 1.582(19) .
C13 H13A 0.98 .
C13 H13B 0.98 .
C13 H13C 0.98 .
C14 H14A 0.98 .
C14 H14B 0.98 .
C14 H14C 0.98 .
C15 H15A 0.98 .
C15 H15B 0.98 .
C15 H15C 0.98 .
C13B H13D 0.98 .
C13B H13E 0.98 .
C13B H13F 0.98 .
C14B H14D 0.98 .
C14B H14E 0.98 .
C14B H14F 0.98 .
C15B H15D 0.98 .
C15B H15E 0.98 .
C15B H15F 0.98 .
C16 C17 1.56(2) .
C17 C18 1.458(17) .
C17 C19 1.484(17) .
C17 C20 1.559(16) .
C18 H18A 0.98 .
C18 H18B 0.98 .
C18 H18C 0.98 .
C19 H19A 0.98 .
C19 H19B 0.98 .
C19 H19C 0.98 .
C20 H20A 0.98 .
C20 H20B 0.98 .
C20 H20C 0.98 .
C101 N1 1.45(2) .
C101 H101 0.98 .
C101 H102 0.98 .
C101 H103 0.98 .
C102 N1 1.45(2) .
C102 H104 0.98 .
C102 H105 0.98 .
C102 H106 0.98 .
N1 H1A 0.92 .
N1 H1B 0.92 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
F2 Ga2 F1 Ga1 -126.2(5) 2_655 .
O2 Ga2 F1 Ga1 -23(9) 2_655 .
O7 Ga2 F1 Ga1 142.4(5) 2_655 .
O6 Ga2 F1 Ga1 53.6(5) . .
O3 Ga2 F1 Ga1 -39.1(5) . .
O5 Ga1 F1 Ga2 -37.0(5) . .
O1 Ga1 F1 Ga2 174(8) . .
F2 Ga1 F1 Ga2 146.0(4) . .
O4 Ga1 F1 Ga2 57.5(5) . .
O8 Ga1 F1 Ga2 -123.2(5) . .
F1 Ga1 F2 Zn2 126.6(4) . 3_565
O5 Ga1 F2 Zn2 32(8) . 3_565
O1 Ga1 F2 Zn2 -52.1(5) . 3_565
O4 Ga1 F2 Zn2 -142.0(5) . 3_565
O8 Ga1 F2 Zn2 39.3(5) . 3_565
F1 Ga1 F2 Ga2 126.6(4) . 3_565
O5 Ga1 F2 Ga2 32(8) . 3_565
O1 Ga1 F2 Ga2 -52.1(5) . 3_565
O4 Ga1 F2 Ga2 -142.0(5) . 3_565
O8 Ga1 F2 Ga2 39.3(5) . 3_565
F1 Ga1 O1 C1 20(9) . .
O5 Ga1 O1 C1 -129.2(12) . .
F2 Ga1 O1 C1 47.7(12) . .
O4 Ga1 O1 C1 136.4(12) . .
O8 Ga1 O1 C1 -42.8(12) . .
F2 Ga2 O3 C16 77.6(12) 2_655 .
F1 Ga2 O3 C16 -9.0(12) . .
O2 Ga2 O3 C16 171.6(12) 2_655 .
O7 Ga2 O3 C16 52(14) 2_655 .
O6 Ga2 O3 C16 -99.4(12) . .
F1 Ga1 O4 C16 -42.0(10) . .
O5 Ga1 O4 C16 52.0(11) . .
O1 Ga1 O4 C16 140.5(11) . .
F2 Ga1 O4 C16 -128.3(10) . .
O8 Ga1 O4 C16 -69(16) . .
F1 Ga1 O5 C11 0.6(15) . .
O1 Ga1 O5 C11 179.2(15) . .
F2 Ga1 O5 C11 95(7) . .
O4 Ga1 O5 C11 -90.9(15) . .
O8 Ga1 O5 C11 87.7(16) . .
F2 Ga2 O6 C11 -50(8) 2_655 .
F1 Ga2 O6 C11 -52.6(12) . .
O2 Ga2 O6 C11 125.2(12) 2_655 .
O7 Ga2 O6 C11 -141.5(12) 2_655 .
O3 Ga2 O6 C11 37.6(12) . .
F1 Ga1 O8 C6 -77.7(13) . .
O5 Ga1 O8 C6 -171.9(14) . .
O1 Ga1 O8 C6 99.8(14) . .
F2 Ga1 O8 C6 8.6(13) . .
O4 Ga1 O8 C6 -50(16) . .
Ga1 O1 C1 O2 -20(2) . .
Ga1 O1 C1 C2 157.9(10) . .
Zn2 O2 C1 O1 -14(2) 3_565 .
Ga2 O2 C1 O1 -14(2) 3_565 .
Zn2 O2 C1 C2 167.9(10) 3_565 .
Ga2 O2 C1 C2 167.9(10) 3_565 .
O1 C1 C2 C3 -66(2) . .
O2 C1 C2 C3 111(2) . .
O1 C1 C2 C3B 131(2) . .
O2 C1 C2 C3B -51(3) . .
O1 C1 C2 C4B -3(3) . .
O2 C1 C2 C4B 175(2) . .
O1 C1 C2 C4 58.2(19) . .
O2 C1 C2 C4 -124.0(17) . .
O1 C1 C2 C5 171.8(19) . .
O2 C1 C2 C5 -10(2) . .
O1 C1 C2 C5B -115(2) . .
O2 C1 C2 C5B 63(2) . .
Zn2 O7 C6 O8 -8(2) 3_565 .
Ga2 O7 C6 O8 -8(2) 3_565 .
Zn2 O7 C6 C7 168.7(10) 3_565 .
Ga2 O7 C6 C7 168.7(10) 3_565 .
Ga1 O8 C6 O7 -27(2) . .
Ga1 O8 C6 C7 156.4(10) . .
O7 C6 C7 C8 -10(2) . .
O8 C6 C7 C8 166.9(14) . .
O7 C6 C7 C9 -137.6(17) . .
O8 C6 C7 C9 39.6(19) . .
O7 C6 C7 C10 102.7(19) . .
O8 C6 C7 C10 -80.0(18) . .
Ga1 O5 C11 O6 4(2) . .
Ga1 O5 C11 C12 -168.8(11) . .
Ga2 O6 C11 O5 29(2) . .
Ga2 O6 C11 C12 -157.6(11) . .
O5 C11 C12 C13B -135(3) . .
O6 C11 C12 C13B 52(3) . .
O5 C11 C12 C13 -71(2) . .
O6 C11 C12 C13 116.3(18) . .
O5 C11 C12 C14 56(2) . .
O6 C11 C12 C14 -117(2) . .
O5 C11 C12 C14B 0(2) . .
O6 C11 C12 C14B -173.5(19) . .
O5 C11 C12 C15 174.5(17) . .
O6 C11 C12 C15 1(2) . .
O5 C11 C12 C15B 110(2) . .
O6 C11 C12 C15B -64(2) . .
Ga1 O4 C16 O3 5.2(18) . .
Ga1 O4 C16 C17 -179.0(9) . .
Ga2 O3 C16 O4 29(2) . .
Ga2 O3 C16 C17 -147.3(10) . .
O4 C16 C17 C18 -91.5(15) . .
O3 C16 C17 C18 84.9(14) . .
O4 C16 C17 C19 142.8(13) . .
O3 C16 C17 C19 -40.8(15) . .
O4 C16 C17 C20 26.3(15) . .
O3 C16 C17 C20 -157.4(11) . .
