# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_y
_database_code_depnum_ccdc_archive 'CCDC 1432335'
_audit_update_record             
;
2016-01-17 deposited with the CCDC.
2016-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C0 H0 F0 Ga7.10 N0 O40 P10 Zn2.90'
_chemical_formula_weight         1634.28

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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8360(14)
_cell_length_b                   12.4488(17)
_cell_length_c                   12.6145(18)
_cell_angle_alpha                63.243(2)
_cell_angle_beta                 74.343(2)
_cell_angle_gamma                76.077(2)
_cell_volume                     1315.2(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1421
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      25.16

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.063
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             777
_exptl_absorpt_coefficient_mu    5.266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4190
_exptl_absorpt_correction_T_max  0.4680
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 5.0cm
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9796
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0904
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         28.33
_reflns_number_total             6498
_reflns_number_gt                4255
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0386P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6498
_refine_ls_number_parameters     280
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1050
_refine_ls_wR_factor_gt          0.0970
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_restrained_S_all      0.909
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 1.39535(7) 1.16281(6) -0.09721(6) 0.03016(16) Uani 0.71 1 d P . .
Zn1 Zn 1.39535(7) 1.16281(6) -0.09721(6) 0.03016(16) Uani 0.29 1 d P . .
Ga2 Ga 1.09594(6) 0.90580(5) 0.16300(5) 0.02071(14) Uani 0.71 1 d P . .
Zn2 Zn 1.09594(6) 0.90580(5) 0.16300(5) 0.02071(14) Uani 0.29 1 d P . .
Ga3 Ga 0.80044(6) 0.61685(5) 0.48519(5) 0.02151(14) Uani 0.71 1 d P . .
Zn3 Zn 0.80044(6) 0.61685(5) 0.48519(5) 0.02151(14) Uani 0.29 1 d P . .
Ga4 Ga 0.36410(16) 0.66806(12) 0.50578(15) 0.0227(3) Uani 0.61 1 d PU . .
Zn4 Zn 0.36410(16) 0.66806(12) 0.50578(15) 0.0227(3) Uani 0.24 1 d PU . .
Ga4' Ga 0.3940(10) 0.6322(8) 0.4945(10) 0.0289(16) Uani 0.10 1 d PU . .
Zn4' Zn 0.3940(10) 0.6322(8) 0.4945(10) 0.0289(16) Uani 0.05 1 d PU . .
Ga5 Ga 0.53064(6) 1.03353(5) 0.30948(5) 0.02231(15) Uani 0.71 1 d P . .
Zn5 Zn 0.53064(6) 1.03353(5) 0.30948(5) 0.02231(15) Uani 0.29 1 d P . .
P1 P 1.36122(16) 1.39583(13) -0.31668(13) 0.0261(3) Uani 1 1 d . . .
P2 P 1.33773(15) 1.01098(14) 0.16983(13) 0.0270(3) Uani 1 1 d . . .
P3 P 1.11526(14) 0.67087(12) 0.40031(12) 0.0213(3) Uani 1 1 d . . .
P4 P 0.78975(14) 1.00987(12) 0.11352(12) 0.0208(3) Uani 1 1 d . . .
P5 P 0.54702(15) 0.80095(12) 0.55108(12) 0.0218(3) Uani 1 1 d . . .
O1 O 1.5803(4) 1.0945(4) -0.1377(4) 0.0423(11) Uani 1 1 d . . .
O2 O 1.3593(5) 1.3300(3) -0.1799(3) 0.0381(10) Uani 1 1 d . . .
O3 O 1.2524(4) 1.0964(3) -0.1107(4) 0.0397(11) Uani 1 1 d . . .
O4 O 1.3690(5) 1.1339(4) 0.0642(4) 0.0397(10) Uani 1 1 d . . .
O5 O 1.1792(4) 1.0016(3) 0.1950(3) 0.0323(9) Uani 1 1 d . . .
O6 O 0.9069(4) 0.9645(4) 0.1875(3) 0.0361(10) Uani 1 1 d . . .
O7 O 1.1552(4) 0.9009(3) 0.0151(3) 0.0333(10) Uani 1 1 d . . .
O8 O 1.1260(5) 0.7474(3) 0.2651(3) 0.0436(11) Uani 1 1 d . . .
O9 O 0.9613(4) 0.6796(4) 0.4635(4) 0.0479(12) Uani 1 1 d . . .
O10 O 0.7671(5) 0.6323(4) 0.3422(4) 0.0442(11) Uani 1 1 d . . .
O11 O 0.6562(4) 0.6879(3) 0.5723(4) 0.0367(10) Uani 1 1 d . . .
O12 O 0.8231(6) 0.4554(4) 0.5880(4) 0.0584(15) Uani 1 1 d . . .
O13 O 0.5024(5) 0.6466(5) 0.3841(4) 0.0674(15) Uani 1 1 d . . .
O14 O 0.4062(4) 0.7804(4) 0.5403(4) 0.0424(11) Uani 1 1 d . . .
O15 O 0.3459(5) 0.5307(3) 0.6513(4) 0.0488(12) Uani 1 1 d . . .
O16 O 0.1953(4) 0.7185(4) 0.4547(4) 0.0423(11) Uani 1 1 d . . .
O17 O 0.6048(4) 0.9076(3) 0.4369(3) 0.0340(9) Uani 1 1 d . . .
O18 O 0.3706(4) 1.0074(5) 0.2821(4) 0.0501(13) Uani 1 1 d . . .
O19 O 0.6664(4) 1.0800(3) 0.1715(3) 0.0312(9) Uani 1 1 d . . .
O20 O 0.4781(5) 1.1719(4) 0.3380(4) 0.0495(12) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 O2 1.853(4) . ?
Ga1 O1 1.854(4) . ?
Ga1 O4 1.856(4) . ?
Ga1 O3 1.872(4) . ?
Ga2 O8 1.809(4) . ?
Ga2 O7 1.823(4) . ?
Ga2 O6 1.824(4) . ?
Ga2 O5 1.827(4) . ?
Ga3 O9 1.832(4) . ?
Ga3 O10 1.837(4) . ?
Ga3 O12 1.835(4) . ?
Ga3 O11 1.853(4) . ?
Ga4 Ga4' 0.527(6) . ?
Ga4 O14 1.801(4) . ?
Ga4 O16 1.811(4) . ?
Ga4 O13 1.829(5) . ?
Ga4 O15 1.863(4) . ?
Ga4' O13 1.474(11) . ?
Ga4' O15 1.807(12) . ?
Ga4' O16 2.064(10) . ?
Ga4' O14 2.204(9) . ?
Ga5 O18 1.829(4) . ?
Ga5 O19 1.833(3) . ?
Ga5 O20 1.841(4) . ?
Ga5 O17 1.840(4) . ?
P1 O13 1.500(5) 2_775 ?
P1 O15 1.518(4) 1_664 ?
P1 O10 1.534(4) 2_775 ?
P1 O2 1.538(4) . ?
P1 Zn4' 2.858(10) 1_664 ?
P1 Zn4' 2.887(9) 2_775 ?
P2 O18 1.515(4) 1_655 ?
P2 O1 1.527(4) 2_875 ?
P2 O5 1.527(4) . ?
P2 O4 1.543(4) . ?
P3 O12 1.497(4) 2_766 ?
P3 O9 1.513(4) . ?
P3 O8 1.522(4) . ?
P3 O16 1.524(4) 1_655 ?
P4 O3 1.496(4) 2_775 ?
P4 O6 1.520(4) . ?
P4 O19 1.535(4) . ?
P4 O7 1.534(4) 2_775 ?
P5 O11 1.514(4) . ?
P5 O14 1.518(4) . ?
P5 O20 1.528(4) 2_676 ?
P5 O17 1.536(4) . ?
O1 P2 1.527(4) 2_875 ?
O3 P4 1.496(4) 2_775 ?
O7 P4 1.534(4) 2_775 ?
O10 P1 1.534(4) 2_775 ?
O12 P3 1.497(4) 2_766 ?
O13 P1 1.500(5) 2_775 ?
O15 P1 1.518(4) 1_446 ?
O16 P3 1.524(4) 1_455 ?
O18 P2 1.515(4) 1_455 ?
O20 P5 1.528(4) 2_676 ?

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
O2 Ga1 O1 114.80(18) . . ?
O2 Ga1 O4 105.60(18) . . ?
O1 Ga1 O4 106.41(19) . . ?
O2 Ga1 O3 107.38(18) . . ?
O1 Ga1 O3 115.16(18) . . ?
O4 Ga1 O3 106.79(18) . . ?
O8 Ga2 O7 102.52(18) . . ?
O8 Ga2 O6 110.03(19) . . ?
O7 Ga2 O6 111.39(18) . . ?
O8 Ga2 O5 112.12(19) . . ?
O7 Ga2 O5 117.85(17) . . ?
O6 Ga2 O5 103.04(18) . . ?
O9 Ga3 O10 112.15(19) . . ?
O9 Ga3 O12 108.3(2) . . ?
O10 Ga3 O12 109.2(2) . . ?
O9 Ga3 O11 105.93(19) . . ?
O10 Ga3 O11 116.37(19) . . ?
O12 Ga3 O11 104.39(18) . . ?
Ga4' Ga4 O14 134.8(13) . . ?
Ga4' Ga4 O16 111.7(13) . . ?
O14 Ga4 O16 110.42(19) . . ?
Ga4' Ga4 O13 41.2(13) . . ?
O14 Ga4 O13 109.1(2) . . ?
O16 Ga4 O13 108.1(2) . . ?
Ga4' Ga4 O15 75.8(14) . . ?
O14 Ga4 O15 105.4(2) . . ?
O16 Ga4 O15 108.7(2) . . ?
O13 Ga4 O15 115.1(2) . . ?
Ga4 Ga4' O13 125.1(16) . . ?
Ga4 Ga4' O15 87.8(14) . . ?
O13 Ga4' O15 143.1(6) . . ?
Ga4 Ga4' O16 54.6(11) . . ?
O13 Ga4' O16 111.7(6) . . ?
O15 Ga4' O16 100.7(5) . . ?
Ga4 Ga4' O14 35.4(11) . . ?
O13 Ga4' O14 105.3(6) . . ?
O15 Ga4' O14 92.7(4) . . ?
O16 Ga4' O14 88.0(3) . . ?
O18 Ga5 O19 111.59(18) . . ?
O18 Ga5 O20 105.6(2) . . ?
O19 Ga5 O20 102.34(18) . . ?
O18 Ga5 O17 114.57(19) . . ?
O19 Ga5 O17 111.74(17) . . ?
O20 Ga5 O17 110.06(18) . . ?
O13 P1 O15 111.7(3) 2_775 1_664 ?
O13 P1 O10 110.4(3) 2_775 2_775 ?
O15 P1 O10 109.9(3) 1_664 2_775 ?
O13 P1 O2 110.0(3) 2_775 . ?
O15 P1 O2 106.5(2) 1_664 . ?
O10 P1 O2 108.1(2) 2_775 . ?
O13 P1 Zn4' 85.7(3) 2_775 1_664 ?
O15 P1 Zn4' 33.9(2) 1_664 1_664 ?
O10 P1 Zn4' 101.3(3) 2_775 1_664 ?
O2 P1 Zn4' 138.2(2) . 1_664 ?
O13 P1 Zn4' 13.8(3) 2_775 2_775 ?
O15 P1 Zn4' 101.3(3) 1_664 2_775 ?
O10 P1 Zn4' 107.5(3) 2_775 2_775 ?
O2 P1 Zn4' 122.9(3) . 2_775 ?
Zn4' P1 Zn4' 72.9(2) 1_664 2_775 ?
O18 P2 O1 113.5(3) 1_655 2_875 ?
O18 P2 O5 107.4(2) 1_655 . ?
O1 P2 O5 107.2(2) 2_875 . ?
O18 P2 O4 108.3(2) 1_655 . ?
O1 P2 O4 110.8(2) 2_875 . ?
O5 P2 O4 109.5(2) . . ?
O12 P3 O9 112.6(3) 2_766 . ?
O12 P3 O8 105.0(2) 2_766 . ?
O9 P3 O8 109.9(3) . . ?
O12 P3 O16 112.3(3) 2_766 1_655 ?
O9 P3 O16 106.1(2) . 1_655 ?
O8 P3 O16 111.0(2) . 1_655 ?
O3 P4 O6 108.9(2) 2_775 . ?
O3 P4 O19 113.1(2) 2_775 . ?
O6 P4 O19 107.4(2) . . ?
O3 P4 O7 110.3(2) 2_775 2_775 ?
O6 P4 O7 109.4(2) . 2_775 ?
O19 P4 O7 107.8(2) . 2_775 ?
O11 P5 O14 111.6(2) . . ?
O11 P5 O20 106.4(2) . 2_676 ?
O14 P5 O20 108.3(3) . 2_676 ?
O11 P5 O17 110.0(2) . . ?
O14 P5 O17 110.2(2) . . ?
O20 P5 O17 110.2(2) 2_676 . ?
P2 O1 Ga1 140.9(3) 2_875 . ?
P1 O2 Ga1 124.1(2) . . ?
P4 O3 Ga1 147.4(3) 2_775 . ?
P2 O4 Ga1 123.6(2) . . ?
P2 O5 Ga2 127.7(2) . . ?
P4 O6 Ga2 134.9(2) . . ?
P4 O7 Ga2 135.8(3) 2_775 . ?
P3 O8 Ga2 138.4(3) . . ?
P3 O9 Ga3 137.8(3) . . ?
P1 O10 Ga3 129.6(3) 2_775 . ?
P5 O11 Ga3 139.7(3) . . ?
P3 O12 Ga3 146.1(3) 2_766 . ?
Ga4' O13 P1 152.2(5) . 2_775 ?
Ga4' O13 Ga4 13.6(3) . . ?
P1 O13 Ga4 162.2(4) 2_775 . ?
P5 O14 Ga4 131.1(3) . . ?
P5 O14 Ga4' 121.3(3) . . ?
Ga4 O14 Ga4' 9.8(3) . . ?
P1 O15 Ga4' 118.2(3) 1_446 . ?
P1 O15 Ga4 133.6(3) 1_446 . ?
Ga4' O15 Ga4 16.43(19) . . ?
P3 O16 Ga4 134.0(3) 1_455 . ?
P3 O16 Ga4' 120.4(3) 1_455 . ?
Ga4 O16 Ga4' 13.7(2) . . ?
P5 O17 Ga5 135.7(2) . . ?
P2 O18 Ga5 131.2(3) 1_455 . ?
P4 O19 Ga5 133.5(2) . . ?
P5 O20 Ga5 135.0(3) 2_676 . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.553
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.150

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.032 0.075 0.425 530 209 ' '
_platon_squeeze_details          
;
;
