#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/58/4065841.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_4065841
loop_
_publ_author_name
'Bonello, Owen'
'Jones, Cameron'
'Stasch, Andreas'
'Woodul, William D.'
_publ_section_title
;
 Group 2 and 12 Metal Gallyl Complexes Containing Unsupported Ga−M
 Covalent Bonds (M = Mg, Ca, Sr, Ba, Zn, Cd)†
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4914
_journal_paper_doi               10.1021/om1001606
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C33.5 H55.5 Cd Ga I N4'
_chemical_formula_weight         823.34
_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                104.83(3)
_cell_angle_beta                 98.02(3)
_cell_angle_gamma                91.53(3)
_cell_formula_units_Z            4
_cell_length_a                   11.673(2)
_cell_length_b                   17.925(4)
_cell_length_c                   19.481(4)
_cell_measurement_temperature    123(2)
_cell_volume                     3893.6(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24058
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    2.056
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1666
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.161
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         13171
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0469
_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)+(0.0361P)²+5.5446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                8709
_reflns_number_total             13171
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1001606_si_002.cif
_cod_data_source_block           compound13monomeric
_cod_original_cell_volume        3893.5(13)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C33.50 H55.50 Cd Ga I N4'
_cod_database_code               4065841
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
I1 I 0.01871(4) 0.68836(3) -0.01065(2) 0.06490(16) Uani 1 1 d .
Cd1 Cd 0.03725(3) 0.69907(2) 0.13235(2) 0.03419(12) Uani 1 1 d .
Ga1 Ga -0.11695(5) 0.74325(4) 0.20862(3) 0.03248(16) Uani 1 1 d .
N1 N -0.2787(3) 0.7421(2) 0.1981(2) 0.0288(10) Uani 1 1 d .
C1 C -0.3132(4) 0.7813(3) 0.2628(3) 0.0340(14) Uani 1 1 d .
H1 H -0.3927 0.7869 0.2675 0.041 Uiso 1 1 calc R
I2 I 0.30182(4) 0.48609(3) 0.34742(3) 0.07615(18) Uani 1 1 d .
Cd2 Cd 0.36223(3) 0.33783(2) 0.31523(2) 0.03660(12) Uani 1 1 d .
Ga2 Ga 0.54414(5) 0.27366(4) 0.34558(3) 0.03045(16) Uani 1 1 d .
N2 N -0.1167(3) 0.7985(3) 0.3042(2) 0.0307(11) Uani 1 1 d .
C2 C -0.2290(5) 0.8104(3) 0.3176(3) 0.0369(14) Uani 1 1 d .
H2 H -0.2452 0.8378 0.3635 0.044 Uiso 1 1 calc R
N3 N 0.2275(4) 0.7547(3) 0.1819(3) 0.0380(12) Uani 1 1 d .
C3 C -0.3645(4) 0.7170(3) 0.1355(3) 0.0335(14) Uani 1 1 d .
N4 N 0.1350(4) 0.5893(3) 0.1459(3) 0.0438(13) Uani 1 1 d .
C4 C -0.4031(5) 0.7695(3) 0.0962(3) 0.0360(14) Uani 1 1 d .
N5 N 0.6953(3) 0.2697(2) 0.3243(2) 0.0299(11) Uani 1 1 d .
C5 C -0.4866(5) 0.7428(4) 0.0350(3) 0.0497(17) Uani 1 1 d .
H5 H -0.5137 0.7775 0.0077 0.060 Uiso 1 1 calc R
N6 N 0.5817(3) 0.1990(2) 0.3952(2) 0.0293(11) Uani 1 1 d .
C6 C -0.5302(5) 0.6666(4) 0.0138(3) 0.0508(17) Uani 1 1 d .
H6 H -0.5875 0.6495 -0.0275 0.061 Uiso 1 1 calc R
N7 N 0.2884(4) 0.2917(3) 0.1906(3) 0.0550(15) Uani 1 1 d .
C7 C -0.4908(5) 0.6154(4) 0.0523(3) 0.0437(15) Uani 1 1 d .
H7 H -0.5206 0.5630 0.0369 0.052 Uiso 1 1 calc R
N8 N 0.1874(4) 0.2677(3) 0.3179(3) 0.0429(13) Uani 1 1 d .
C8 C -0.4070(4) 0.6398(3) 0.1141(3) 0.0361(14) Uani 1 1 d .
C9 C -0.3488(5) 0.8510(3) 0.1165(3) 0.0402(15) Uani 1 1 d .
H9 H -0.3184 0.8648 0.1690 0.048 Uiso 1 1 calc R
C10 C -0.2465(5) 0.8561(4) 0.0768(4) 0.0523(17) Uani 1 1 d .
H10A H -0.1900 0.8194 0.0869 0.079 Uiso 1 1 calc R
H10B H -0.2097 0.9087 0.0931 0.079 Uiso 1 1 calc R
H10C H -0.2739 0.8437 0.0251 0.079 Uiso 1 1 calc R
C11 C -0.4346(5) 0.9115(4) 0.1034(4) 0.0517(17) Uani 1 1 d .
H11A H -0.4561 0.9047 0.0516 0.078 Uiso 1 1 calc R
H11B H -0.3980 0.9636 0.1256 0.078 Uiso 1 1 calc R
H11C H -0.5042 0.9048 0.1246 0.078 Uiso 1 1 calc R
C12 C -0.3597(5) 0.5798(3) 0.1527(3) 0.0456(16) Uani 1 1 d .
H12 H -0.3146 0.6083 0.2002 0.055 Uiso 1 1 calc R
C13 C -0.4534(6) 0.5274(4) 0.1667(4) 0.069(2) Uani 1 1 d .
H13A H -0.5039 0.5030 0.1215 0.103 Uiso 1 1 calc R
H13B H -0.4994 0.5582 0.2008 0.103 Uiso 1 1 calc R
H13C H -0.4172 0.4874 0.1868 0.103 Uiso 1 1 calc R
C14 C -0.2760(5) 0.5311(4) 0.1084(4) 0.0604(19) Uani 1 1 d .
H14A H -0.3180 0.5033 0.0612 0.091 Uiso 1 1 calc R
H14B H -0.2432 0.4938 0.1335 0.091 Uiso 1 1 calc R
H14C H -0.2133 0.5651 0.1021 0.091 Uiso 1 1 calc R
C15 C -0.0184(4) 0.8330(3) 0.3559(3) 0.0296(13) Uani 1 1 d .
C16 C 0.0220(4) 0.9093(3) 0.3621(3) 0.0311(13) Uani 1 1 d .
C17 C 0.1250(5) 0.9379(3) 0.4070(3) 0.0378(14) Uani 1 1 d .
H17 H 0.1534 0.9894 0.4114 0.045 Uiso 1 1 calc R
C18 C 0.1875(5) 0.8936(4) 0.4454(3) 0.0416(15) Uani 1 1 d .
H18 H 0.2594 0.9137 0.4745 0.050 Uiso 1 1 calc R
C19 C 0.1443(5) 0.8196(3) 0.4412(3) 0.0426(15) Uani 1 1 d .
H19 H 0.1863 0.7896 0.4685 0.051 Uiso 1 1 calc R
C20 C 0.0406(5) 0.7886(3) 0.3977(3) 0.0345(14) Uani 1 1 d .
C21 C -0.0444(5) 0.9597(3) 0.3206(3) 0.0423(15) Uani 1 1 d .
H21 H -0.1202 0.9311 0.2968 0.051 Uiso 1 1 calc R
C22 C 0.0198(6) 0.9747(4) 0.2615(4) 0.065(2) Uani 1 1 d .
H22A H 0.0979 0.9979 0.2827 0.097 Uiso 1 1 calc R
H22B H -0.0228 1.0101 0.2381 0.097 Uiso 1 1 calc R
H22C H 0.0254 0.9257 0.2259 0.097 Uiso 1 1 calc R
C23 C -0.0704(6) 1.0361(4) 0.3694(4) 0.069(2) Uani 1 1 d .
H23A H -0.1061 1.0263 0.4092 0.104 Uiso 1 1 calc R
H23B H -0.1238 1.0629 0.3420 0.104 Uiso 1 1 calc R
H23C H 0.0018 1.0683 0.3886 0.104 Uiso 1 1 calc R
C24 C -0.0088(5) 0.7088(3) 0.3978(3) 0.0426(15) Uani 1 1 d .
H24 H -0.0671 0.6891 0.3535 0.051 Uiso 1 1 calc R
C25 C 0.0840(6) 0.6500(4) 0.3981(4) 0.0602(19) Uani 1 1 d .
H25A H 0.1429 0.6688 0.4407 0.090 Uiso 1 1 calc R
H25B H 0.1206 0.6433 0.3547 0.090 Uiso 1 1 calc R
H25C H 0.0480 0.6003 0.3989 0.090 Uiso 1 1 calc R
C26 C -0.0703(6) 0.7165(4) 0.4627(4) 0.064(2) Uani 1 1 d .
H26A H -0.0155 0.7392 0.5066 0.095 Uiso 1 1 calc R
H26B H -0.1003 0.6653 0.4638 0.095 Uiso 1 1 calc R
H26C H -0.1347 0.7501 0.4597 0.095 Uiso 1 1 calc R
C27 C 0.3005(5) 0.6889(4) 0.1799(3) 0.0485(17) Uani 1 1 d .
H27A H 0.3732 0.7063 0.2139 0.058 Uiso 1 1 calc R
H27B H 0.3213 0.6702 0.1311 0.058 Uiso 1 1 calc R
C28 C 0.2403(5) 0.6233(4) 0.1991(4) 0.0528(18) Uani 1 1 d .
H28A H 0.2950 0.5825 0.2015 0.063 Uiso 1 1 calc R
H28B H 0.2174 0.6425 0.2473 0.063 Uiso 1 1 calc R
C29 C 0.2717(6) 0.8048(4) 0.1402(4) 0.0586(19) Uani 1 1 d .
H29A H 0.3499 0.8265 0.1629 0.088 Uiso 1 1 calc R
H29B H 0.2202 0.8469 0.1391 0.088 Uiso 1 1 calc R
H29C H 0.2742 0.7741 0.0910 0.088 Uiso 1 1 calc R
C30 C 0.2296(5) 0.8016(4) 0.2557(3) 0.0492(16) Uani 1 1 d .
H30A H 0.1998 0.7699 0.2843 0.074 Uiso 1 1 calc R
H30B H 0.1810 0.8453 0.2555 0.074 Uiso 1 1 calc R
H30C H 0.3094 0.8211 0.2767 0.074 Uiso 1 1 calc R
C31 C 0.0648(5) 0.5418(4) 0.1776(4) 0.064(2) Uani 1 1 d .
H31A H -0.0045 0.5190 0.1433 0.096 Uiso 1 1 calc R
H31B H 0.0416 0.5741 0.2215 0.096 Uiso 1 1 calc R
H31C H 0.1105 0.5004 0.1893 0.096 Uiso 1 1 calc R
C32 C 0.1694(6) 0.5418(4) 0.0794(4) 0.062(2) Uani 1 1 d .
H32A H 0.2202 0.5026 0.0908 0.093 Uiso 1 1 calc R
H32B H 0.2108 0.5748 0.0566 0.093 Uiso 1 1 calc R
H32C H 0.1001 0.5163 0.0465 0.093 Uiso 1 1 calc R
C33 C 0.7531(4) 0.2150(3) 0.3527(3) 0.0297(13) Uani 1 1 d .
H33 H 0.8305 0.2042 0.3459 0.036 Uiso 1 1 calc R
C34 C 0.6952(4) 0.1784(3) 0.3900(3) 0.0291(13) Uani 1 1 d .
H34 H 0.7290 0.1408 0.4116 0.035 Uiso 1 1 calc R
C35 C 0.7529(4) 0.3074(3) 0.2809(3) 0.0370(15) Uani 1 1 d .
C36 C 0.7724(5) 0.2642(4) 0.2125(3) 0.0417(16) Uani 1 1 d .
C37 C 0.8330(5) 0.3005(5) 0.1727(4) 0.057(2) Uani 1 1 d .
H37 H 0.8473 0.2723 0.1267 0.068 Uiso 1 1 calc R
C38 C 0.8724(6) 0.3758(5) 0.1983(5) 0.079(3) Uani 1 1 d .
H38 H 0.9153 0.3991 0.1704 0.095 Uiso 1 1 calc R
C39 C 0.8512(6) 0.4186(4) 0.2639(5) 0.075(3) Uani 1 1 d .
H39 H 0.8774 0.4716 0.2801 0.090 Uiso 1 1 calc R
C40 C 0.7907(5) 0.3848(4) 0.3078(4) 0.059(2) Uani 1 1 d .
C41 C 0.7267(5) 0.1812(4) 0.1812(3) 0.0444(16) Uani 1 1 d .
H41 H 0.6750 0.1680 0.2138 0.053 Uiso 1 1 calc R
C42 C 0.8247(5) 0.1260(4) 0.1772(4) 0.0581(18) Uani 1 1 d .
H42A H 0.8823 0.1420 0.1508 0.087 Uiso 1 1 calc R
H42B H 0.7930 0.0733 0.1523 0.087 Uiso 1 1 calc R
H42C H 0.8615 0.1272 0.2259 0.087 Uiso 1 1 calc R
C43 C 0.6546(6) 0.1681(5) 0.1062(3) 0.077(2) Uani 1 1 d .
H43A H 0.5941 0.2052 0.1082 0.116 Uiso 1 1 calc R
H43B H 0.6185 0.1153 0.0906 0.116 Uiso 1 1 calc R
H43C H 0.7052 0.1755 0.0720 0.116 Uiso 1 1 calc R
C44 C 0.7730(7) 0.4302(4) 0.3826(5) 0.081(3) Uani 1 1 d .
H44 H 0.7152 0.4000 0.3999 0.098 Uiso 1 1 calc R
C45 C 0.8800(8) 0.4469(6) 0.4363(5) 0.107(3) Uani 1 1 d U
H45A H 0.9160 0.3984 0.4377 0.161 Uiso 1 1 calc R
H45B H 0.8603 0.4717 0.4838 0.161 Uiso 1 1 calc R
H45C H 0.9342 0.4814 0.4230 0.161 Uiso 1 1 calc R
C46 C 0.7255(9) 0.5078(6) 0.3802(6) 0.147(4) Uani 1 1 d U
H46A H 0.6941 0.5299 0.4246 0.221 Uiso 1 1 calc R
H46B H 0.6638 0.5004 0.3390 0.221 Uiso 1 1 calc R
H46C H 0.7879 0.5429 0.3755 0.221 Uiso 1 1 calc R
C47 C 0.5113(4) 0.1581(3) 0.4297(3) 0.0290(13) Uani 1 1 d .
C48 C 0.4685(4) 0.0818(3) 0.3954(3) 0.0316(13) Uani 1 1 d .
C49 C 0.4004(5) 0.0435(3) 0.4299(3) 0.0415(15) Uani 1 1 d .
H49 H 0.3728 -0.0086 0.4077 0.050 Uiso 1 1 calc R
C50 C 0.3721(5) 0.0798(4) 0.4960(3) 0.0458(16) Uani 1 1 d .
H50 H 0.3236 0.0530 0.5183 0.055 Uiso 1 1 calc R
C51 C 0.4138(5) 0.1549(4) 0.5301(3) 0.0385(15) Uani 1 1 d .
H51 H 0.3932 0.1792 0.5756 0.046 Uiso 1 1 calc R
C52 C 0.4865(4) 0.1962(3) 0.4985(3) 0.0327(14) Uani 1 1 d .
C53 C 0.4927(5) 0.0409(3) 0.3214(3) 0.0373(14) Uani 1 1 d .
H53 H 0.5401 0.0781 0.3046 0.045 Uiso 1 1 calc R
C54 C 0.5622(6) -0.0301(4) 0.3208(4) 0.0602(19) Uani 1 1 d .
H54A H 0.6373 -0.0144 0.3515 0.090 Uiso 1 1 calc R
H54B H 0.5746 -0.0547 0.2716 0.090 Uiso 1 1 calc R
H54C H 0.5193 -0.0669 0.3389 0.090 Uiso 1 1 calc R
C55 C 0.3791(5) 0.0192(4) 0.2683(3) 0.0577(18) Uani 1 1 d .
H55A H 0.3315 -0.0185 0.2825 0.087 Uiso 1 1 calc R
H55B H 0.3967 -0.0034 0.2198 0.087 Uiso 1 1 calc R
H55C H 0.3365 0.0657 0.2687 0.087 Uiso 1 1 calc R
C56 C 0.5319(5) 0.2774(3) 0.5383(3) 0.0361(14) Uani 1 1 d .
H56 H 0.5963 0.2916 0.5142 0.043 Uiso 1 1 calc R
C57 C 0.5819(5) 0.2856(4) 0.6169(3) 0.0512(17) Uani 1 1 d .
H57A H 0.5190 0.2783 0.6435 0.077 Uiso 1 1 calc R
H57B H 0.6204 0.3373 0.6379 0.077 Uiso 1 1 calc R
H57C H 0.6382 0.2465 0.6197 0.077 Uiso 1 1 calc R
C58 C 0.4387(5) 0.3353(3) 0.5338(3) 0.0472(16) Uani 1 1 d .
H58A H 0.4071 0.3299 0.4833 0.071 Uiso 1 1 calc R
H58B H 0.4731 0.3880 0.5555 0.071 Uiso 1 1 calc R
H58C H 0.3764 0.3250 0.5596 0.071 Uiso 1 1 calc R
C59 C 0.1495(6) 0.2222(5) 0.2423(4) 0.072(2) Uani 1 1 d .
H59A H 0.0666 0.2048 0.2361 0.087 Uiso 1 1 calc R
H59B H 0.1946 0.1757 0.2318 0.087 Uiso 1 1 calc R
C60 C 0.1661(6) 0.2694(4) 0.1896(4) 0.068(2) Uani 1 1 d .
H60A H 0.1328 0.2390 0.1406 0.081 Uiso 1 1 calc R
H60B H 0.1230 0.3168 0.2013 0.081 Uiso 1 1 calc R
C61 C 0.2067(5) 0.2133(4) 0.3637(4) 0.0563(19) Uani 1 1 d .
H61A H 0.2303 0.2426 0.4138 0.084 Uiso 1 1 calc R
H61B H 0.2678 0.1794 0.3479 0.084 Uiso 1 1 calc R
H61C H 0.1348 0.1819 0.3595 0.084 Uiso 1 1 calc R
C62 C 0.0967(5) 0.3180(4) 0.3429(4) 0.069(2) Uani 1 1 d .
H62A H 0.0279 0.2862 0.3445 0.104 Uiso 1 1 calc R
H62B H 0.0765 0.3503 0.3099 0.104 Uiso 1 1 calc R
H62C H 0.1249 0.3511 0.3911 0.104 Uiso 1 1 calc R
C63 C 0.3515(8) 0.2264(5) 0.1578(4) 0.098(3) Uani 1 1 d .
H63A H 0.3417 0.1845 0.1808 0.147 Uiso 1 1 calc R
H63B H 0.4340 0.2425 0.1639 0.147 Uiso 1 1 calc R
H63C H 0.3211 0.2082 0.1064 0.147 Uiso 1 1 calc R
C64 C 0.2961(6) 0.3518(5) 0.1521(4) 0.081(3) Uani 1 1 d .
H64A H 0.3777 0.3661 0.1522 0.122 Uiso 1 1 calc R
H64B H 0.2583 0.3974 0.1760 0.122 Uiso 1 1 calc R
H64C H 0.2572 0.3320 0.1024 0.122 Uiso 1 1 calc R
C65 C 0.0540(10) -0.0109(9) 0.0041(9) 0.170(6) Uani 1 1 d U
H65A H 0.0884 -0.0031 -0.0374 0.203 Uiso 1 1 calc R
H65B H 0.0476 -0.0675 -0.0017 0.203 Uiso 1 1 calc R
C66 C 0.1425(13) 0.0219(9) 0.0690(8) 0.190(6) Uani 1 1 d .
H66A H 0.1418 0.0790 0.0817 0.228 Uiso 1 1 calc R
H66B H 0.1202 0.0042 0.1098 0.228 Uiso 1 1 calc R
C67 C 0.2618(12) 0.0002(7) 0.0598(6) 0.150(5) Uani 1 1 d .
H67A H 0.2664 -0.0554 0.0550 0.225 Uiso 1 1 calc R
H67B H 0.3161 0.0292 0.1017 0.225 Uiso 1 1 calc R
H67C H 0.2818 0.0124 0.0165 0.225 Uiso 1 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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
N4 Cd1 N3 78.68(16) .
N4 Cd1 Ga1 118.45(12) .
N3 Cd1 Ga1 115.47(12) .
N4 Cd1 I1 103.98(13) .
N3 Cd1 I1 105.20(11) .
Ga1 Cd1 I1 125.09(3) .
N1 Ga1 N2 86.81(18) .
N1 Ga1 Cd1 138.39(13) .
N2 Ga1 Cd1 134.74(13) .
C1 N1 C3 118.9(4) .
C1 N1 Ga1 109.9(3) .
C3 N1 Ga1 130.7(3) .
C2 C1 N1 116.5(5) .
N7 Cd2 N8 78.41(18) .
N7 Cd2 Ga2 110.49(12) .
N8 Cd2 Ga2 114.58(11) .
N7 Cd2 I2 102.95(13) .
N8 Cd2 I2 102.52(12) .
Ga2 Cd2 I2 133.75(3) .
N5 Ga2 N6 86.79(17) .
N5 Ga2 Cd2 138.40(12) .
N6 Ga2 Cd2 134.61(12) .
C2 N2 C15 122.0(4) .
C2 N2 Ga1 110.4(4) .
C15 N2 Ga1 127.2(3) .
C1 C2 N2 116.4(5) .
C30 N3 C27 111.1(4) .
C30 N3 C29 107.9(5) .
C27 N3 C29 109.5(4) .
C30 N3 Cd1 110.3(3) .
C27 N3 Cd1 105.4(3) .
C29 N3 Cd1 112.6(4) .
C8 C3 C4 121.2(5) .
C8 C3 N1 118.7(5) .
C4 C3 N1 120.0(5) .
C31 N4 C32 110.1(5) .
C31 N4 C28 108.6(5) .
C32 N4 C28 110.1(5) .
C31 N4 Cd1 110.1(3) .
C32 N4 Cd1 114.5(4) .
C28 N4 Cd1 103.0(3) .
C5 C4 C3 118.4(6) .
C5 C4 C9 121.0(5) .
C3 C4 C9 120.4(5) .
C33 N5 C35 118.6(4) .
C33 N5 Ga2 109.9(3) .
C35 N5 Ga2 131.2(3) .
C6 C5 C4 120.9(6) .
C34 N6 C47 118.8(4) .
C34 N6 Ga2 110.5(3) .
C47 N6 Ga2 130.4(3) .
C7 C6 C5 120.3(6) .
C63 N7 C64 109.0(6) .
C63 N7 C60 112.1(6) .
C64 N7 C60 109.6(5) .
C63 N7 Cd2 110.0(4) .
C64 N7 Cd2 112.4(5) .
C60 N7 Cd2 103.7(4) .
C6 C7 C8 120.8(6) .
C62 N8 C61 108.4(5) .
C62 N8 C59 109.9(5) .
C61 N8 C59 108.6(5) .
C62 N8 Cd2 112.9(4) .
C61 N8 Cd2 111.9(3) .
C59 N8 Cd2 104.9(4) .
C3 C8 C7 118.5(5) .
C3 C8 C12 122.3(5) .
C7 C8 C12 119.1(5) .
C4 C9 C10 110.9(5) .
C4 C9 C11 113.7(5) .
C10 C9 C11 109.3(5) .
C13 C12 C8 113.8(5) .
C13 C12 C14 110.1(5) .
C8 C12 C14 108.9(5) .
C16 C15 C20 120.7(5) .
C16 C15 N2 120.0(4) .
C20 C15 N2 119.3(5) .
C17 C16 C15 118.4(5) .
C17 C16 C21 120.2(5) .
C15 C16 C21 121.4(5) .
C18 C17 C16 121.7(5) .
C17 C18 C19 119.4(5) .
C18 C19 C20 121.2(5) .
C19 C20 C15 118.5(5) .
C19 C20 C24 120.0(5) .
C15 C20 C24 121.5(5) .
C23 C21 C16 112.2(5) .
C23 C21 C22 109.9(5) .
C16 C21 C22 111.7(4) .
C26 C24 C20 109.1(5) .
C26 C24 C25 109.9(5) .
C20 C24 C25 112.9(5) .
N3 C27 C28 112.0(4) .
N4 C28 C27 112.1(5) .
C34 C33 N5 117.1(4) .
C33 C34 N6 115.7(4) .
C40 C35 C36 121.7(5) .
C40 C35 N5 119.3(5) .
C36 C35 N5 119.0(5) .
C37 C36 C35 118.3(6) .
C37 C36 C41 119.6(6) .
C35 C36 C41 122.2(5) .
C38 C37 C36 121.1(7) .
C37 C38 C39 120.9(7) .
C38 C39 C40 121.0(7) .
C35 C40 C39 117.0(7) .
C35 C40 C44 121.4(6) .
C39 C40 C44 121.6(6) .
C36 C41 C42 111.6(5) .
C36 C41 C43 112.2(5) .
C42 C41 C43 109.4(5) .
C45 C44 C46 106.7(7) .
C45 C44 C40 114.4(6) .
C46 C44 C40 110.3(8) .
C48 C47 C52 121.4(5) .
C48 C47 N6 120.1(5) .
C52 C47 N6 118.5(5) .
C49 C48 C47 118.9(5) .
C49 C48 C53 119.1(5) .
C47 C48 C53 122.0(5) .
C50 C49 C48 121.0(6) .
C49 C50 C51 120.4(5) .
C50 C51 C52 121.2(5) .
C51 C52 C47 116.9(5) .
C51 C52 C56 119.4(5) .
C47 C52 C56 123.6(5) .
C48 C53 C54 112.9(4) .
C48 C53 C55 110.6(5) .
C54 C53 C55 110.7(5) .
C52 C56 C57 113.3(5) .
C52 C56 C58 111.4(5) .
C57 C56 C58 109.8(5) .
N8 C59 C60 111.6(6) .
N7 C60 C59 112.9(5) .
C65 C65 C66 124(2) 2
C67 C66 C65 114.1(12) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cd1 2.7202(8) .
Cd1 N4 2.354(5) .
Cd1 N3 2.376(5) .
Cd1 Ga1 2.5089(10) .
Ga1 N1 1.870(4) .
Ga1 N2 1.871(4) .
N1 C1 1.395(7) .
N1 C3 1.432(7) .
C1 C2 1.331(8) .
I2 Cd2 2.7062(9) .
Cd2 N7 2.381(5) .
Cd2 N8 2.382(4) .
Cd2 Ga2 2.5120(9) .
Ga2 N5 1.868(4) .
Ga2 N6 1.869(4) .
N2 C2 1.385(6) .
N2 C15 1.427(7) .
N3 C30 1.464(7) .
N3 C27 1.469(7) .
N3 C29 1.484(7) .
C3 C8 1.395(8) .
C3 C4 1.402(7) .
N4 C31 1.468(7) .
N4 C32 1.470(8) .
N4 C28 1.496(7) .
C4 C5 1.400(8) .
C4 C9 1.508(8) .
N5 C33 1.390(6) .
N5 C35 1.431(6) .
C5 C6 1.381(9) .
N6 C34 1.394(6) .
N6 C47 1.428(6) .
C6 C7 1.376(8) .
N7 C63 1.454(9) .
N7 C64 1.468(8) .
N7 C60 1.469(8) .
C7 C8 1.406(8) .
N8 C62 1.463(8) .
N8 C61 1.482(7) .
N8 C59 1.488(8) .
C8 C12 1.535(7) .
C9 C10 1.523(7) .
C9 C11 1.541(7) .
C12 C13 1.519(8) .
C12 C14 1.537(8) .
C15 C16 1.404(7) .
C15 C20 1.406(7) .
C16 C17 1.384(7) .
C16 C21 1.519(7) .
C17 C18 1.382(7) .
C18 C19 1.384(8) .
C19 C20 1.389(8) .
C20 C24 1.528(7) .
C21 C23 1.518(8) .
C21 C22 1.532(8) .
C24 C26 1.518(8) .
C24 C25 1.532(8) .
C27 C28 1.508(8) .
C33 C34 1.330(7) .
C35 C40 1.388(8) .
C35 C36 1.412(8) .
C36 C37 1.383(8) .
C36 C41 1.507(9) .
C37 C38 1.356(10) .
C38 C39 1.371(11) .
C39 C40 1.417(9) .
C40 C44 1.520(10) .
C41 C42 1.529(8) .
C41 C43 1.540(8) .
C44 C45 1.483(11) .
C44 C46 1.520(12) .
C47 C48 1.403(7) .
C47 C52 1.413(7) .
C48 C49 1.382(7) .
C48 C53 1.509(8) .
C49 C50 1.375(8) .
C50 C51 1.380(8) .
C51 C52 1.411(7) .
C52 C56 1.506(8) .
C53 C54 1.526(8) .
C53 C55 1.538(8) .
C56 C57 1.528(8) .
C56 C58 1.532(7) .
C59 C60 1.516(9) .
C65 C65 1.33(2) 2
C65 C66 1.495(17) .
C66 C67 1.478(14) .
