#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/60/4326085.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_4326085
loop_
_publ_author_name
'Jacob Overgaard'
'Cameron Jones'
'Deepak Dange'
'James A. Platts'
_publ_section_title
;
 Experimental Charge Density Analysis of a Gallium(I) N-Heterocyclic
 Carbene Analogue
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8418
_journal_page_last               8426
_journal_paper_doi               10.1021/ic2009946
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C37 H56 Ga1 N3'
_chemical_formula_sum            'C37 H56 Ga N3'
_chemical_formula_weight         612.57
_space_group_IT_number           2
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.1032(12)
_cell_angle_beta                 95.2802(12)
_cell_angle_gamma                97.5155(12)
_cell_formula_units_Z            2
_cell_length_a                   9.6399(2)
_cell_length_b                   10.56170(10)
_cell_length_c                   17.7407(2)
_cell_measurement_temperature    90
_cell_volume                     1695.23(5)
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 0.98
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_theta_full        50.0
_diffrn_reflns_theta_max         50.0407
_diffrn_reflns_theta_min         2.0250
_exptl_absorpt_coefficient_mu    0.84
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_F_000             660
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         29483
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.035
_refine_ls_R_factor_gt           0.019
_refine_ls_R_Fsqd_factor         0.019
_refine_ls_shift/su_max          0.00053
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w2 = 1/[s²(Fo²)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.036
_cod_data_source_file            ic2009946_si_002.cif
_cod_data_source_block           XD
_cod_original_formula_sum        'C37 H56 Ga1 N3'
_cod_database_code               4326085
#BEGIN Tags that were not found in dictionaries:
_atom_site_anharm_details
;
The atomic anharmonic pdf is approximated by a Gram-Charlier expansion
about the harmonic pdf, according to the expression :

      P(u) = (1 + Cijk*Hijk/3! + Dijkl*Hijkl/4!)*P(0)

The coefficients Cijk and Dijkl are refined in the least squares procedure.
The reported coefficients Cijk are multiplied by 1000 and Dijkl by 10000.
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
GA(1) C(1) Z GA(1) N(2) y
GA(2) N(1) Z GA(1) N(2) y
GA(3) N(1) Z GA(1) N(2) y
N(1) GA(1) Z N(1) C(2) y
N(2) GA(1) Z N(2) C(14) y
N(3) GA(1) Z N(3) C(26) y
C(1) N(1) X C(1) N(2) y
C(2) C(3) X C(2) C(7) y
C(3) C(4) X C(3) C(2) y
C(4) C(5) X C(4) C(3) y
C(5) C(6) X C(5) C(4) y
C(6) C(7) X C(6) C(5) y
C(7) C(2) X C(7) C(6) y
C(8) H(8) X C(8) C(3) y
C(9) C(8) Z C(9) H(9C) y
C(10) C(8) Z C(10) H(10B) y
C(11) H(11) X C(11) C(7) y
C(12) C(11) Z C(12) H(12B) y
C(13) C(11) Z C(13) H(13C) y
C(14) C(15) X C(14) C(19) y
C(15) C(16) X C(15) C(14) y
C(16) C(17) X C(16) C(15) y
C(17) C(18) X C(17) C(16) y
C(18) C(19) X C(18) C(17) y
C(19) C(14) X C(19) C(18) y
C(20) H(20) X C(20) C(15) y
C(21) C(20) Z C(21) H(21B) y
C(22) C(20) Z C(22) H(22C) y
C(23) H(23) X C(23) C(19) y
C(24) C(23) Z C(24) H(24C) y
C(25) C(23) Z C(25) H(25A) y
C(26) H(26) X C(26) N(3) y
C(27) C(26) X C(27) C(28) y
C(28) C(27) X C(28) C(29) y
C(29) C(28) X C(29) C(30) y
C(30) C(29) X C(30) C(31) y
C(31) C(30) X C(31) C(26) y
C(32) H(32) X C(32) N(3) y
C(33) C(32) X C(33) C(34) y
C(34) C(33) X C(34) C(35) y
C(35) C(34) X C(35) C(36) y
C(36) C(35) X C(36) C(37) y
C(37) C(36) X C(37) C(32) y
H(4) C(4) Z H(4) C(5) y
H(5) C(5) Z H(5) C(4) y
H(6) C(6) Z H(6) C(5) y
H(8) C(8) Z H(8) C(3) y
H(9A) C(9) Z H(9A) H(9B) y
H(9B) C(9) Z H(9B) H(9C) y
H(9C) C(9) Z H(9C) H(9B) y
H(10A) C(10) Z H(10A) H(10B) y
H(10B) C(10) Z H(10B) H(10A) y
H(10C) C(10) Z H(10C) H(10B) y
H(11) C(11) Z H(11) C(7) y
H(12A) C(12) Z H(12A) H(12B) y
H(12B) C(12) Z H(12B) H(12C) y
H(12C) C(12) Z H(12C) H(12B) y
H(13A) C(13) Z H(13A) H(13C) y
H(13B) C(13) Z H(13B) H(13C) y
H(13C) C(13) Z H(13C) H(13A) y
H(16) C(16) Z H(16) C(17) y
H(17) C(17) Z H(17) C(18) y
H(18) C(18) Z H(18) C(17) y
H(20) C(20) Z H(20) C(15) y
H(21A) C(21) Z H(21A) H(21B) y
H(21B) C(21) Z H(21B) H(21A) y
H(21C) C(21) Z H(21C) H(21A) y
H(22A) C(22) Z H(22A) H(22C) y
H(22B) C(22) Z H(22B) H(22C) y
H(22C) C(22) Z H(22C) H(22B) y
H(23) C(23) Z H(23) C(19) y
H(24A) C(24) Z H(24A) H(24B) y
H(24B) C(24) Z H(24B) H(24C) y
H(24C) C(24) Z H(24C) H(24B) y
H(25A) C(25) Z H(25A) H(25B) y
H(25B) C(25) Z H(25B) H(25A) y
H(25C) C(25) Z H(25C) H(25B) y
H(26) C(26) Z H(26) N(3) y
H(27A) C(27) Z H(27A) H(27B) y
H(27B) C(27) Z H(27B) H(27A) y
H(28A) C(28) Z H(28A) H(28B) y
H(28B) C(28) Z H(28B) H(28A) y
H(29A) C(29) Z H(29A) H(29B) y
H(29B) C(29) Z H(29B) H(29A) y
H(30A) C(30) Z H(30A) H(30B) y
H(30B) C(30) Z H(30B) H(30A) y
H(31A) C(31) Z H(31A) H(31B) y
H(31B) C(31) Z H(31B) H(31A) y
H(32) C(32) Z H(32) N(3) y
H(33A) C(33) Z H(33A) H(33B) y
H(33B) C(33) Z H(33B) H(33A) y
H(34A) C(34) Z H(34A) H(34B) y
H(34B) C(34) Z H(34B) H(34A) y
H(35A) C(35) Z H(35A) H(35B) y
H(35B) C(35) Z H(35B) H(35A) y
H(36A) C(36) Z H(36A) H(36B) y
H(36B) C(36) Z H(36B) H(36A) y
H(37A) C(37) Z H(37A) H(37B) y
H(37B) C(37) Z H(37B) H(37A) y
loop_
_atom_rho_multipole_atom_label
_atom_rho_multipole_coeff_Pv
_atom_rho_multipole_coeff_P00
_atom_rho_multipole_coeff_P11
_atom_rho_multipole_coeff_P1-1
_atom_rho_multipole_coeff_P10
_atom_rho_multipole_coeff_P20
_atom_rho_multipole_coeff_P21
_atom_rho_multipole_coeff_P2-1
_atom_rho_multipole_coeff_P22
_atom_rho_multipole_coeff_P2-2
_atom_rho_multipole_coeff_P30
_atom_rho_multipole_coeff_P31
_atom_rho_multipole_coeff_P3-1
_atom_rho_multipole_coeff_P32
_atom_rho_multipole_coeff_P3-2
_atom_rho_multipole_coeff_P33
_atom_rho_multipole_coeff_P3-3
_atom_rho_multipole_coeff_P40
_atom_rho_multipole_coeff_P41
_atom_rho_multipole_coeff_P4-1
_atom_rho_multipole_coeff_P42
_atom_rho_multipole_coeff_P4-2
_atom_rho_multipole_coeff_P43
_atom_rho_multipole_coeff_P4-3
_atom_rho_multipole_coeff_P44
_atom_rho_multipole_coeff_P4-4
_atom_rho_multipole_kappa
_atom_rho_multipole_kappa_prime0
_atom_rho_multipole_kappa_prime1
_atom_rho_multipole_kappa_prime2
_atom_rho_multipole_kappa_prime3
_atom_rho_multipole_kappa_prime4
Ga(1) 2.94(5) 0 0 0 -0.23(2) 0.11(2) 0 0 -0.028(19) 0.116(19) 0.006(14) 0 0
-0.036(13) -0.025(12) 0 0 0.037(17) 0 0 -0.066(16) 0.040(15) 0 0 -0.048(14)
0.006(14) 1.137(6) 0.96(2) 0.96(2) 0.96(2) 0.96(2) 0.96(2)
Ga(2) 18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.9639(10) 1 1 1 1 1
Ga(3) 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.0455(16) 1 1 1 1 1
N(1) 5.39(4) 0 -0.055(8) -0.006(8) 0.111(10) 0.021(7) 0.029(7) -0.012(7)
0.022(6) -0.013(7) 0.045(9) -0.031(8) 0.089(10) 0.083(9) -0.001(9) -0.044(8)
-0.048(8) -0.008(12) 0.002(10) 0.004(10) -0.012(10) 0.013(10) 0.015(10)
0.003(10) -0.016(9) 0.011(9) 0.9731(16) 0.896(17) 0.896(17) 0.896(17) 0.896(17)
0.896(17)
N(2) 5.40(4) 0 -0.069(9) 0.002(8) 0.102(10) 0.013(7) 0.024(6) -0.007(7)
0.019(6) 0.004(7) 0.055(9) -0.041(8) 0.083(10) 0.083(9) 0.015(9) -0.042(8)
-0.052(8) -0.015(12) -0.001(10) 0.016(10) -0.039(10) 0.029(11) 0.014(10)
0.013(10) -0.001(10) -0.009(9) 0.9731(16) 0.896(17) 0.896(17) 0.896(17)
0.896(17) 0.896(17)
N(3) 5.18(5) 0 -0.005(6) -0.009(7) -0.001(8) -0.025(7) -0.006(5) 0.004(6)
0.021(6) 0.011(5) 0.130(14) 0.011(7) -0.009(8) 0.126(12) -0.007(7) 0.001(7)
0.003(7) 0.013(11) -0.003(9) -0.007(10) 0.006(9) 0.021(9) -0.009(9) 0.011(9)
0.029(9) -0.006(8) 0.982(2) 0.96(3) 0.96(3) 0.96(3) 0.96(3) 0.96(3)
C(1) 4.34(5) 0 0.001(13) 0.012(13) 0 -0.303(14) 0 0 -0.006(10) -0.038(10) 0
0.006(12) -0.006(12) 0 0 0.42(2) -0.119(15) 0.024(16) 0 0 0.007(15) -0.003(16)
0 0 0.00(2) -0.014(19) 0.967(2) 0.891(11) 0.891(11) 0.891(11) 0.891(11)
0.891(11)
C(2) 4.36(5) 0 0.053(16) 0.071(16) 0 -0.198(13) 0 0 0.026(11) -0.034(11) 0
0.007(13) 0.039(13) 0 0 0.38(2) 0.001(15) 0.059(17) 0 0 -0.007(17) -0.014(17) 0
0 0.02(2) -0.022(19) 0.967(2) 0.891(11) 0.891(11) 0.891(11) 0.891(11) 0.891(11)
C(3) 3.98(4) 0 0.066(18) 0.035(18) 0 -0.208(12) 0 0 0.039(12) -0.003(12) 0
0.006(15) 0.025(14) 0 0 0.314(18) -0.006(17) 0.045(18) 0 0 -0.010(18)
-0.022(18) 0 0 -0.03(2) -0.04(2) 0.9820(10) 0.851(4) 0.851(4) 0.851(4) 0.851(4)
0.851(4)
C(4) 3.85(4) 0 0.022(18) 0.129(17) 0 -0.217(13) 0 0 0.035(13) -0.066(13) 0
0.028(16) 0.002(14) 0 0 0.322(18) -0.006(17) 0.050(18) 0 0 0.004(18) -0.025(19)
0 0 -0.04(2) 0.01(2) 0.9820(10) 0.851(4) 0.851(4) 0.851(4) 0.851(4) 0.851(4)
C(5) 3.83(4) 0 0.078(19) 0.180(18) 0 -0.226(14) 0 0 0.029(13) -0.083(13) 0
-0.034(17) -0.015(15) 0 0 0.385(19) -0.019(17) 0.04(2) 0 0 -0.02(2) -0.011(19)
0 0 -0.03(2) 0.03(2) 0.9820(10) 0.851(4) 0.851(4) 0.851(4) 0.851(4) 0.851(4)
C(6) 3.85(4) 0 0.108(18) 0.103(18) 0 -0.193(13) 0 0 0.038(13) -0.031(13) 0
-0.019(16) 0.022(15) 0 0 0.341(18) 0.029(17) 0.030(19) 0 0 0.004(19) -0.018(19)
0 0 -0.02(2) -0.015(19) 0.9820(10) 0.851(4) 0.851(4) 0.851(4) 0.851(4) 0.851(4)
C(7) 4.01(4) 0 0.035(19) 0.036(18) 0 -0.186(12) 0 0 0.019(13) -0.052(13) 0
0.011(15) 0.021(15) 0 0 0.353(19) -0.004(17) 0.052(18) 0 0 0.019(18) -0.032(19)
0 0 0.01(2) 0.00(2) 0.9820(10) 0.851(4) 0.851(4) 0.851(4) 0.851(4) 0.851(4)
C(8) 3.86(4) 0 0.013(16) 0.035(17) 0 -0.029(13) 0 0 -0.003(12) -0.015(12) 0
-0.170(16) -0.306(17) 0 0 0.258(15) -0.089(15) 0.05(2) 0 0 -0.06(2) 0.124(19) 0
0 0.087(17) 0.053(17) 0.9761(10) 0.824(3) 0.824(3) 0.824(3) 0.824(3) 0.824(3)
C(9) 3.90(4) 0 -0.050(12) -0.060(13) 0.002(14) 0.042(12) 0.005(11) 0.028(11)
0.020(11) -0.013(10) 0.365(16) 0.024(14) 0.061(14) -0.017(15) 0.047(14)
0.071(13) -0.162(14) 0.088(19) 0.015(17) -0.023(17) -0.019(18) -0.079(18)
-0.007(17) 0.098(18) -0.050(16) 0.018(15) 0.9761(10) 0.824(3) 0.824(3) 0.824(3)
0.824(3) 0.824(3)
C(10) 3.91(3) 0 -0.051(13) 0.006(13) -0.031(14) 0.041(12) -0.011(11) -0.003(11)
-0.061(11) -0.002(11) 0.403(16) -0.030(14) -0.060(14) 0.028(14) -0.016(14)
0.076(14) -0.208(14) 0.07(2) -0.039(18) 0.022(17) -0.028(18) -0.014(18)
-0.054(17) 0.200(19) 0.072(16) 0.031(16) 0.9761(10) 0.824(3) 0.824(3) 0.824(3)
0.824(3) 0.824(3)
C(11) 3.83(4) 0 0.017(16) 0.069(17) 0 -0.038(14) 0 0 0.007(12) -0.026(12) 0
-0.152(17) -0.291(18) 0 0 0.261(15) -0.121(15) 0.04(2) 0 0 -0.10(2) 0.13(2) 0 0
0.070(18) 0.062(18) 0.9761(10) 0.824(3) 0.824(3) 0.824(3) 0.824(3) 0.824(3)
C(12) 3.89(4) 0 -0.024(13) -0.002(13) 0.058(15) 0.020(13) 0.018(12) -0.025(11)
0.013(11) -0.024(11) 0.342(17) -0.005(15) -0.006(15) -0.010(15) -0.019(15)
-0.090(14) -0.179(14) 0.09(2) 0.015(19) -0.000(18) -0.034(19) 0.002(18)
0.095(18) 0.065(19) 0.027(16) -0.040(16) 0.9761(10) 0.824(3) 0.824(3) 0.824(3)
0.824(3) 0.824(3)
C(13) 3.92(3) 0 0.005(13) -0.025(13) -0.001(14) 0.019(12) -0.027(11) 0.038(11)
0.004(11) 0.011(11) 0.444(17) -0.015(14) -0.022(14) -0.058(15) 0.001(15)
-0.036(14) -0.291(15) 0.08(2) -0.035(18) -0.054(18) 0.028(18) -0.020(19)
-0.015(18) 0.213(19) -0.095(16) -0.024(16) 0.9761(10) 0.824(3) 0.824(3)
0.824(3) 0.824(3) 0.824(3)
C(14) 4.31(5) 0 0.045(16) 0.069(16) 0 -0.226(14) 0 0 0.043(11) -0.037(11) 0
0.014(13) 0.018(13) 0 0 0.37(2) 0.003(15) 0.060(17) 0 0 -0.003(17) -0.028(17) 0
0 0.03(2) -0.019(19) 0.967(2) 0.891(11) 0.891(11) 0.891(11) 0.891(11) 0.891(11)
C(15) 4.03(4) 0 0.031(18) 0.020(19) 0 -0.221(13) 0 0 0.017(13) -0.007(13) 0
0.007(16) 0.042(14) 0 0 0.348(18) -0.012(17) 0.051(19) 0 0 -0.001(18)
-0.021(19) 0 0 0.02(2) 0.00(2) 0.9820(10) 0.851(4) 0.851(4) 0.851(4) 0.851(4)
0.851(4)
C(16) 3.84(4) 0 0.064(19) 0.121(17) 0 -0.222(14) 0 0 -0.005(14) -0.045(13) 0
0.000(17) 0.029(15) 0 0 0.357(18) 0.028(18) 0.05(2) 0 0 0.03(2) -0.013(19) 0 0
0.04(2) -0.06(2) 0.9820(10) 0.851(4) 0.851(4) 0.851(4) 0.851(4) 0.851(4)
C(17) 3.73(4) 0 0.03(2) 0.137(18) 0 -0.208(14) 0 0 0.010(14) -0.047(14) 0
0.036(18) 0.013(16) 0 0 0.343(19) -0.012(18) 0.05(2) 0 0 0.03(2) -0.01(2) 0 0
-0.02(2) -0.03(2) 0.9820(10) 0.851(4) 0.851(4) 0.851(4) 0.851(4) 0.851(4)
C(18) 3.89(4) 0 0.042(19) 0.141(19) 0 -0.212(14) 0 0 0.032(14) -0.072(13) 0
0.038(17) -0.017(16) 0 0 0.420(19) 0.004(18) 0.04(2) 0 0 0.00(2) 0.005(19) 0 0
0.02(2) -0.02(2) 0.9820(10) 0.851(4) 0.851(4) 0.851(4) 0.851(4) 0.851(4)
C(19) 4.03(4) 0 0.032(19) 0.059(19) 0 -0.226(13) 0 0 0.003(13) -0.024(13) 0
0.003(15) -0.016(15) 0 0 0.291(18) -0.037(17) 0.071(19) 0 0 0.021(19) 0.019(19)
0 0 0.04(2) -0.02(2) 0.9820(10) 0.851(4) 0.851(4) 0.851(4) 0.851(4) 0.851(4)
C(20) 3.81(4) 0 -0.013(15) 0.047(16) 0 -0.001(13) 0 0 0.006(12) -0.019(11) 0
-0.181(16) -0.275(17) 0 0 0.238(15) -0.057(14) 0.07(2) 0 0 -0.06(2) 0.118(19) 0
0 0.081(16) 0.027(17) 0.9820(10) 0.851(4) 0.851(4) 0.851(4) 0.851(4) 0.851(4)
C(21) 3.81(3) 0 -0.007(12) 0.022(13) 0.026(13) 0.046(12) -0.006(11) -0.031(11)
0.034(11) 0.023(11) 0.324(17) -0.023(14) 0.005(14) -0.016(14) -0.052(14)
-0.064(13) -0.157(14) 0.02(2) 0.046(18) 0.029(18) 0.008(18) -0.002(18)
0.044(18) 0.119(18) 0.047(15) -0.050(15) 0.9820(10) 0.851(4) 0.851(4) 0.851(4)
0.851(4) 0.851(4)
C(22) 3.92(3) 0 -0.001(12) -0.016(12) -0.022(14) 0.028(12) 0.009(11) -0.017(11)
0.058(11) -0.015(11) 0.412(16) -0.041(14) 0.015(14) -0.043(15) -0.008(15)
-0.034(13) -0.270(14) 0.058(19) 0.042(17) -0.038(18) 0.020(18) 0.006(18)
-0.012(17) 0.195(19) -0.031(16) -0.006(16) 0.9820(10) 0.851(4) 0.851(4)
0.851(4) 0.851(4) 0.851(4)
C(23) 3.87(4) 0 -0.010(16) 0.069(16) 0 -0.021(13) 0 0 0.011(12) -0.031(11) 0
-0.191(16) -0.293(17) 0 0 0.251(15) -0.025(14) 0.04(2) 0 0 -0.04(2) 0.101(19) 0
0 0.127(17) 0.111(17) 0.9820(10) 0.851(4) 0.851(4) 0.851(4) 0.851(4) 0.851(4)
C(24) 3.89(3) 0 -0.001(13) 0.002(12) -0.001(14) 0.063(12) 0.016(11) -0.004(11)
-0.001(11) 0.042(10) 0.365(17) -0.032(14) -0.030(14) -0.064(15) 0.026(14)
-0.060(13) -0.105(14) 0.06(2) -0.034(18) 0.000(18) -0.031(18) 0.012(18)
0.107(17) 0.086(18) 0.006(15) -0.067(15) 0.9820(10) 0.851(4) 0.851(4) 0.851(4)
0.851(4) 0.851(4)
C(25) 3.87(4) 0 0.001(12) 0.010(12) 0.001(13) 0.025(12) 0.006(11) -0.022(11)
0.041(11) 0.018(11) 0.407(16) 0.008(14) 0.013(14) -0.075(15) -0.005(14)
-0.010(13) -0.251(14) 0.062(19) 0.005(17) -0.050(17) 0.025(18) -0.001(18)
-0.012(17) 0.167(18) -0.026(16) 0.028(16) 0.9820(10) 0.851(4) 0.851(4) 0.851(4)
0.851(4) 0.851(4)
C(26) 3.97(4) 0 0.050(15) -0.058(16) 0 -0.010(12) 0 0 0.063(12) 0.050(11) 0
-0.152(16) -0.312(16) 0 0 0.276(15) -0.116(14) 0.043(19) 0 0 -0.06(2) 0.088(19)
0 0 0.091(18) 0.079(18) 0.9761(10) 0.824(3) 0.824(3) 0.824(3) 0.824(3) 0.824(3)
C(27) 3.97(3) 0 0.013(14) -0.021(15) 0 -0.010(12) 0 0 -0.033(11) 0.024(11) 0
-0.167(15) -0.274(15) 0 0 0.296(15) -0.087(14) 0.106(19) 0 0 -0.047(19)
0.132(19) 0 0 0.024(17) 0.020(18) 0.9761(10) 0.824(3) 0.824(3) 0.824(3)
0.824(3) 0.824(3)
C(28) 3.87(4) 0 -0.025(15) 0.081(15) 0 -0.014(12) 0 0 -0.016(13) 0.020(11) 0
-0.166(15) -0.257(15) 0 0 0.284(16) -0.054(13) 0.065(19) 0 0 -0.081(19) 0.19(2)
0 0 0.053(18) 0.013(17) 0.9761(10) 0.824(3) 0.824(3) 0.824(3) 0.824(3) 0.824(3)
C(29) 3.88(4) 0 -0.075(16) 0.079(16) 0 -0.061(13) 0 0 -0.014(13) -0.014(12) 0
-0.129(16) -0.270(16) 0 0 0.291(17) -0.022(14) 0.02(2) 0 0 -0.06(2) 0.17(2) 0 0
0.039(18) 0.066(19) 0.9761(10) 0.824(3) 0.824(3) 0.824(3) 0.824(3) 0.824(3)
C(30) 3.85(4) 0 -0.065(17) 0.016(16) 0 -0.000(13) 0 0 -0.020(13) 0.038(12) 0
-0.153(17) -0.297(16) 0 0 0.258(18) -0.086(15) 0.04(2) 0 0 -0.09(2) 0.23(2) 0 0
0.023(19) 0.056(19) 0.9761(10) 0.824(3) 0.824(3) 0.824(3) 0.824(3) 0.824(3)
C(31) 3.85(3) 0 -0.029(16) 0.009(14) 0 0.029(13) 0 0 -0.016(12) 0.026(11) 0
-0.187(16) -0.272(16) 0 0 0.283(15) -0.052(14) 0.07(2) 0 0 -0.080(19) 0.20(2) 0
0 0.018(18) 0.055(17) 0.9761(10) 0.824(3) 0.824(3) 0.824(3) 0.824(3) 0.824(3)
C(32) 3.86(4) 0 0.044(16) -0.065(16) 0 0.007(12) 0 0 0.065(12) 0.037(11) 0
-0.149(16) -0.312(16) 0 0 0.269(15) -0.092(14) 0.046(19) 0 0 -0.04(2) 0.100(19)
0 0 0.076(18) 0.057(18) 0.9761(10) 0.824(3) 0.824(3) 0.824(3) 0.824(3) 0.824(3)
C(33) 3.91(4) 0 0.072(14) -0.010(16) 0 0.005(12) 0 0 -0.003(12) 0.028(11) 0
-0.187(15) -0.253(15) 0 0 0.279(15) -0.101(14) 0.052(19) 0 0 -0.082(19)
0.160(19) 0 0 0.039(17) -0.001(18) 0.9761(10) 0.824(3) 0.824(3) 0.824(3)
0.824(3) 0.824(3)
C(34) 3.93(4) 0 -0.046(16) 0.125(16) 0 -0.068(13) 0 0 -0.016(13) -0.002(12) 0
-0.218(16) -0.335(16) 0 0 0.341(17) -0.097(14) 0.07(2) 0 0 -0.05(2) 0.19(2) 0 0
0.045(18) 0.046(18) 0.9761(10) 0.824(3) 0.824(3) 0.824(3) 0.824(3) 0.824(3)
C(35) 3.88(4) 0 -0.150(17) 0.086(16) 0 -0.080(14) 0 0 -0.066(14) -0.015(13) 0
-0.099(16) -0.318(17) 0 0 0.325(18) -0.035(15) 0.02(2) 0 0 -0.02(2) 0.12(2) 0 0
-0.005(19) 0.090(19) 0.9761(10) 0.824(3) 0.824(3) 0.824(3) 0.824(3) 0.824(3)
C(36) 3.77(4) 0 -0.077(17) 0.030(16) 0 0.041(13) 0 0 -0.059(14) 0.046(12) 0
-0.111(16) -0.300(16) 0 0 0.215(17) -0.065(14) -0.02(2) 0 0 -0.06(2) 0.21(2) 0
0 -0.014(19) 0.021(19) 0.9761(10) 0.824(3) 0.824(3) 0.824(3) 0.824(3) 0.824(3)
C(37) 3.90(4) 0 -0.031(16) -0.008(14) 0 0.022(12) 0 0 -0.013(12) 0.016(11) 0
-0.220(16) -0.301(15) 0 0 0.313(16) -0.072(14) 0.110(19) 0 0 0.008(19) 0.21(2)
0 0 -0.005(18) 0.049(17) 0.9761(10) 0.824(3) 0.824(3) 0.824(3) 0.824(3)
0.824(3)
H(4) 1.218(12) 0 0 0 0.374(9) 0.164(12) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(5) 1.218(12) 0 0 0 0.374(9) 0.164(12) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(6) 1.218(12) 0 0 0 0.374(9) 0.164(12) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(8) 1.029(13) 0 0 0 0.251(9) 0.122(11) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(9A) 1.028(7) 0 0 0 0.207(4) 0.055(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(9B) 1.028(7) 0 0 0 0.207(4) 0.055(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(9C) 1.028(7) 0 0 0 0.207(4) 0.055(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(10A) 1.028(7) 0 0 0 0.207(4) 0.055(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(10B) 1.028(7) 0 0 0 0.207(4) 0.055(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(10C) 1.028(7) 0 0 0 0.207(4) 0.055(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(11) 1.029(13) 0 0 0 0.251(9) 0.122(11) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(12A) 1.028(7) 0 0 0 0.207(4) 0.055(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(12B) 1.028(7) 0 0 0 0.207(4) 0.055(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(12C) 1.028(7) 0 0 0 0.207(4) 0.055(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(13A) 1.028(7) 0 0 0 0.207(4) 0.055(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(13B) 1.028(7) 0 0 0 0.207(4) 0.055(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(13C) 1.028(7) 0 0 0 0.207(4) 0.055(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(16) 1.218(12) 0 0 0 0.374(9) 0.164(12) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(17) 1.218(12) 0 0 0 0.374(9) 0.164(12) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(18) 1.218(12) 0 0 0 0.374(9) 0.164(12) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(20) 1.029(13) 0 0 0 0.251(9) 0.122(11) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(21A) 1.028(7) 0 0 0 0.207(4) 0.055(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(21B) 1.028(7) 0 0 0 0.207(4) 0.055(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(21C) 1.028(7) 0 0 0 0.207(4) 0.055(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(22A) 1.028(7) 0 0 0 0.207(4) 0.055(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(22B) 1.028(7) 0 0 0 0.207(4) 0.055(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(22C) 1.028(7) 0 0 0 0.207(4) 0.055(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(23) 1.029(13) 0 0 0 0.251(9) 0.122(11) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(24A) 1.028(7) 0 0 0 0.207(4) 0.055(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(24B) 1.028(7) 0 0 0 0.207(4) 0.055(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(24C) 1.028(7) 0 0 0 0.207(4) 0.055(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(25A) 1.028(7) 0 0 0 0.207(4) 0.055(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(25B) 1.028(7) 0 0 0 0.207(4) 0.055(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(25C) 1.028(7) 0 0 0 0.207(4) 0.055(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(26) 0.988(16) 0 0 0 0.238(12) 0.118(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(27A) 0.993(7) 0 0 0 0.244(4) 0.077(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(27B) 0.993(7) 0 0 0 0.244(4) 0.077(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(28A) 0.993(7) 0 0 0 0.244(4) 0.077(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(28B) 0.993(7) 0 0 0 0.244(4) 0.077(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(29A) 0.993(7) 0 0 0 0.244(4) 0.077(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(29B) 0.993(7) 0 0 0 0.244(4) 0.077(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(30A) 0.993(7) 0 0 0 0.244(4) 0.077(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(30B) 0.993(7) 0 0 0 0.244(4) 0.077(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(31A) 0.993(7) 0 0 0 0.244(4) 0.077(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(31B) 0.993(7) 0 0 0 0.244(4) 0.077(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(32) 0.988(16) 0 0 0 0.238(12) 0.118(15) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(33A) 0.993(7) 0 0 0 0.244(4) 0.077(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(33B) 0.993(7) 0 0 0 0.244(4) 0.077(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(34A) 0.993(7) 0 0 0 0.244(4) 0.077(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(34B) 0.993(7) 0 0 0 0.244(4) 0.077(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(35A) 0.993(7) 0 0 0 0.244(4) 0.077(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(35B) 0.993(7) 0 0 0 0.244(4) 0.077(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(36A) 0.993(7) 0 0 0 0.244(4) 0.077(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(36B) 0.993(7) 0 0 0 0.244(4) 0.077(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(37A) 0.993(7) 0 0 0 0.244(4) 0.077(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
H(37B) 0.993(7) 0 0 0 0.244(4) 0.077(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.141 1.087541 1.087541 1.087541 1.087541 1.087541
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_occupancy
_atom_site_symmetry_multiplicity
Ga(1) Ga 0.525522(3) 0.329609(3) 0.3039075(16) 0.013 1 2
N(1) N 0.32612(2) 0.26346(2) 0.328943(13) 0.009 1 2
N(2) N 0.35217(2) 0.34808(2) 0.229978(14) 0.01 1 2
N(3) N 0.11407(2) 0.26875(2) 0.247086(14) 0.01 1 2
C(1) C 0.25801(2) 0.29276(2) 0.267895(13) 0.009 1 2
C(2) C 0.27888(2) 0.26832(2) 0.402682(13) 0.009 1 2
C(3) C 0.24831(2) 0.38928(2) 0.453562(14) 0.01 1 2
C(4) C 0.21664(2) 0.39200(3) 0.529281(15) 0.013 1 2
C(5) C 0.21465(3) 0.27907(3) 0.554694(16) 0.015 1 2
C(6) C 0.24542(3) 0.16079(3) 0.504330(16) 0.015 1 2
C(7) C 0.27839(2) 0.15366(2) 0.428203(15) 0.011 1 2
C(8) C 0.25563(2) 0.51551(2) 0.428304(15) 0.011 1 2
C(9) C 0.40651(3) 0.59298(3) 0.44426(2) 0.017 1 2
C(10) C 0.15737(3) 0.60927(3) 0.46786(2) 0.019 1 2
C(11) C 0.31881(3) 0.02686(2) 0.374508(16) 0.014 1 2
C(12) C 0.47963(3) 0.03359(3) 0.38668(2) 0.02 1 2
C(13) C 0.24513(4) -0.10194(3) 0.38617(2) 0.02 1 2
C(14) C 0.33876(2) 0.33660(2) 0.148259(14) 0.01 1 2
C(15) C 0.35522(2) 0.45623(2) 0.127047(15) 0.012 1 2
C(16) C 0.35476(3) 0.44722(3) 0.046950(17) 0.016 1 2
C(17) C 0.33830(3) 0.32278(3) -0.011476(17) 0.018 1 2
C(18) C 0.32278(3) 0.20563(3) 0.009780(16) 0.017 1 2
C(19) C 0.32406(3) 0.21010(2) 0.089413(15) 0.012 1 2
C(20) C 0.37680(3) 0.59145(3) 0.191579(17) 0.015 1 2
C(21) C 0.53248(4) 0.63441(3) 0.22882(2) 0.021 1 2
C(22) C 0.32567(5) 0.70219(3) 0.16249(2) 0.023 1 2
C(23) C 0.32010(3) 0.08160(3) 0.111855(16) 0.015 1 2
C(24) C 0.47093(4) 0.05345(3) 0.12614(2) 0.022 1 2
C(25) C 0.22893(4) -0.04082(3) 0.04991(2) 0.022 1 2
C(26) C 0.03107(2) 0.15865(2) 0.268023(14) 0.011 1 2
C(27) C -0.06832(3) 0.20004(3) 0.330400(17) 0.015 1 2
C(28) C -0.12121(3) 0.07942(3) 0.35759(2) 0.018 1 2
C(29) C -0.19440(3) -0.04094(3) 0.28743(2) 0.022 1 2
C(30) C -0.09972(4) -0.07724(3) 0.22222(2) 0.022 1 2
C(31) C -0.04922(3) 0.04486(3) 0.195706(18) 0.018 1 2
C(32) C 0.05117(2) 0.35594(2) 0.206309(14) 0.011 1 2
C(33) C -0.04892(3) 0.44033(3) 0.253675(17) 0.017 1 2
C(34) C -0.07805(3) 0.54966(3) 0.21646(2) 0.022 1 2
C(35) C -0.14176(4) 0.48879(4) 0.12886(2) 0.025 1 2
C(36) C -0.04979(4) 0.39510(3) 0.08163(2) 0.022 1 2
C(37) C -0.01988(3) 0.28757(3) 0.120314(17) 0.018 1 2
H(4) H 0.198363 0.483986 0.571261 0.041253 1 2
H(5) H 0.190484 0.281963 0.613539 0.044607 1 2
H(6) H 0.244895 0.076139 0.527044 0.046008 1 2
H(8) H 0.22377 0.484868 0.363707 0.024785 1 2
H(9A) H 0.445055 0.631446 0.505971 0.037182 1 2
H(9B) H 0.405996 0.675212 0.421446 0.037947 1 2
H(9C) H 0.477868 0.532299 0.415949 0.025 1 2
H(10A) H 0.054501 0.554929 0.46288 0.025715 1 2
H(10B) H 0.150961 0.684443 0.439635 0.052449 1 2
H(10C) H 0.195121 0.655217 0.529298 0.045505 1 2
H(11) H 0.288043 0.023561 0.312783 0.030965 1 2
H(12A) H 0.537211 0.117878 0.376011 0.029424 1 2
H(12B) H 0.510834 -0.055436 0.351795 0.043243 1 2
H(12C) H 0.515893 0.043692 0.446827 0.038921 1 2
H(13A) H 0.277494 -0.110187 0.443206 0.059727 1 2
H(13B) H 0.267468 -0.185418 0.341233 0.065073 1 2
H(13C) H 0.133922 -0.108855 0.381981 0.033525 1 2
H(16) H 0.367423 0.539519 0.031438 0.053778 1 2
H(17) H 0.333712 0.316247 -0.073756 0.057253 1 2
H(18) H 0.312562 0.109484 -0.035911 0.052838 1 2
H(20) H 0.316622 0.579747 0.239351 0.029325 1 2
H(21A) H 0.570488 0.556322 0.246645 0.032629 1 2
H(21B) H 0.544497 0.728314 0.274049 0.043059 1 2
H(21C) H 0.594697 0.648857 0.184781 0.037859 1 2
H(22A) H 0.388833 0.727088 0.121336 0.057327 1 2
H(22B) H 0.334542 0.793076 0.209859 0.070331 1 2
H(22C) H 0.218777 0.673839 0.135428 0.039947 1 2
H(23) H 0.275167 0.093965 0.167686 0.028356 1 2
H(24A) H 0.512355 0.0341 0.071241 0.044594 1 2
H(24B) H 0.470519 -0.032982 0.145069 0.043469 1 2
H(24C) H 0.538841 0.13824 0.166449 0.030541 1 2
H(25A) H 0.128085 -0.019601 0.03324 0.036395 1 2
H(25B) H 0.220477 -0.125349 0.070954 0.062125 1 2
H(25C) H 0.27581 -0.074171 -0.002711 0.054117 1 2
H(26) H 0.110962 0.113256 0.294353 0.021017 1 2
H(27A) H -0.015495 0.285059 0.381258 0.040819 1 2
H(27B) H -0.159758 0.233 0.305097 0.021535 1 2
H(28A) H -0.030242 0.052201 0.387281 0.031998 1 2
H(28B) H -0.194218 0.108047 0.401028 0.041153 1 2
H(29A) H -0.290507 -0.014183 0.262587 0.025249 1 2
H(29B) H -0.226037 -0.127933 0.307325 0.045032 1 2
H(30A) H -0.157069 -0.158732 0.170822 0.058888 1 2
H(30B) H -0.008569 -0.114181 0.24463 0.038715 1 2
H(31A) H -0.140826 0.075492 0.168872 0.029862 1 2
H(31B) H 0.018025 0.019751 0.148746 0.048446 1 2
H(32) H 0.141405 0.428976 0.20396 0.021147 1 2
H(33A) H -0.150364 0.378501 0.251908 0.022075 1 2
H(33B) H -0.003281 0.486786 0.316222 0.048008 1 2
H(34A) H -0.150384 0.611056 0.248165 0.051179 1 2
H(34B) H 0.021774 0.617318 0.223305 0.037559 1 2
H(35A) H -0.158093 0.566954 0.101443 0.051166 1 2
H(35B) H -0.244536 0.428558 0.126411 0.027423 1 2
H(36A) H 0.051236 0.453122 0.078664 0.038089 1 2
H(36B) H -0.100404 0.34866 0.019964 0.06356 1 2
H(37A) H 0.043532 0.220361 0.084606 0.051961 1 2
H(37B) H -0.120928 0.224203 0.117369 0.030113 1 2
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N(1) GA(1) N(2) 63.815(8) 1_555 1_555 1_555 yes
GA(1) N(1) C(1) 93.149(15) 1_555 1_555 1_555 yes
GA(1) N(1) C(2) 130.126(16) 1_555 1_555 1_555 yes
C(1) N(1) C(2) 127.04(2) 1_555 1_555 1_555 yes
GA(1) N(2) C(1) 92.958(15) 1_555 1_555 1_555 yes
GA(1) N(2) C(14) 129.233(16) 1_555 1_555 1_555 yes
C(1) N(2) C(14) 127.11(2) 1_555 1_555 1_555 yes
C(1) N(3) C(26) 117.906(19) 1_555 1_555 1_555 yes
C(1) N(3) C(32) 118.00(2) 1_555 1_555 1_555 yes
C(1) N(3) H(26) 86.732(13) 1_555 1_555 1_555 yes
C(1) N(3) H(32) 86.772(14) 1_555 1_555 1_555 yes
C(26) N(3) C(32) 124.089(19) 1_555 1_555 1_555 yes
C(26) N(3) H(26) 31.230(10) 1_555 1_555 1_555 yes
C(26) N(3) H(32) 155.227(16) 1_555 1_555 1_555 yes
C(32) N(3) H(26) 155.254(17) 1_555 1_555 1_555 yes
C(32) N(3) H(32) 31.249(10) 1_555 1_555 1_555 yes
H(26) N(3) H(32) 173.497(12) 1_555 1_555 1_555 yes
N(1) C(1) N(2) 110.04(2) 1_555 1_555 1_555 yes
N(1) C(1) N(3) 124.89(2) 1_555 1_555 1_555 yes
N(2) C(1) N(3) 125.07(2) 1_555 1_555 1_555 yes
N(1) C(2) C(3) 120.89(2) 1_555 1_555 1_555 yes
N(1) C(2) C(7) 118.07(2) 1_555 1_555 1_555 yes
C(3) C(2) C(7) 120.66(2) 1_555 1_555 1_555 yes
C(2) C(3) C(4) 118.40(2) 1_555 1_555 1_555 yes
C(2) C(3) C(8) 121.15(2) 1_555 1_555 1_555 yes
C(4) C(3) C(8) 120.40(2) 1_555 1_555 1_555 yes
C(3) C(4) C(5) 121.34(2) 1_555 1_555 1_555 yes
C(3) C(4) H(4) 120.76(2) 1_555 1_555 1_555 yes
C(5) C(4) H(4) 117.82(2) 1_555 1_555 1_555 yes
C(4) C(5) C(6) 119.81(2) 1_555 1_555 1_555 yes
C(4) C(5) H(5) 120.98(3) 1_555 1_555 1_555 yes
C(6) C(5) H(5) 119.21(3) 1_555 1_555 1_555 yes
C(5) C(6) C(7) 120.82(2) 1_555 1_555 1_555 yes
C(5) C(6) H(6) 117.29(2) 1_555 1_555 1_555 yes
C(7) C(6) H(6) 121.88(3) 1_555 1_555 1_555 yes
C(2) C(7) C(6) 118.97(2) 1_555 1_555 1_555 yes
C(2) C(7) C(11) 119.99(2) 1_555 1_555 1_555 yes
C(6) C(7) C(11) 121.00(2) 1_555 1_555 1_555 yes
C(3) C(8) C(9) 111.682(19) 1_555 1_555 1_555 yes
C(3) C(8) C(10) 112.98(2) 1_555 1_555 1_555 yes
C(3) C(8) H(8) 108.088(19) 1_555 1_555 1_555 yes
C(9) C(8) C(10) 109.42(2) 1_555 1_555 1_555 yes
C(9) C(8) H(8) 106.52(2) 1_555 1_555 1_555 yes
C(10) C(8) H(8) 107.86(2) 1_555 1_555 1_555 yes
C(8) C(9) H(9A) 112.15(3) 1_555 1_555 1_555 yes
C(8) C(9) H(9B) 108.06(2) 1_555 1_555 1_555 yes
C(8) C(9) H(9C) 111.91(2) 1_555 1_555 1_555 yes
H(9A) C(9) H(9B) 108.17(3) 1_555 1_555 1_555 yes
H(9A) C(9) H(9C) 107.89(2) 1_555 1_555 1_555 yes
H(9B) C(9) H(9C) 108.54(3) 1_555 1_555 1_555 yes
C(8) C(10) H(10A) 110.49(2) 1_555 1_555 1_555 yes
C(8) C(10) H(10B) 109.56(3) 1_555 1_555 1_555 yes
C(8) C(10) H(10C) 110.52(3) 1_555 1_555 1_555 yes
H(10A) C(10) H(10B) 108.76(3) 1_555 1_555 1_555 yes
H(10A) C(10) H(10C) 107.92(3) 1_555 1_555 1_555 yes
H(10B) C(10) H(10C) 109.56(3) 1_555 1_555 1_555 yes
C(7) C(11) C(12) 110.18(2) 1_555 1_555 1_555 yes
C(7) C(11) C(13) 113.43(2) 1_555 1_555 1_555 yes
C(7) C(11) H(11) 107.326(19) 1_555 1_555 1_555 yes
C(12) C(11) C(13) 110.03(2) 1_555 1_555 1_555 yes
C(12) C(11) H(11) 107.34(2) 1_555 1_555 1_555 yes
C(13) C(11) H(11) 108.29(2) 1_555 1_555 1_555 yes
C(11) C(12) H(12A) 113.93(2) 1_555 1_555 1_555 yes
C(11) C(12) H(12B) 111.97(3) 1_555 1_555 1_555 yes
C(11) C(12) H(12C) 110.36(3) 1_555 1_555 1_555 yes
H(12A) C(12) H(12B) 109.38(3) 1_555 1_555 1_555 yes
H(12A) C(12) H(12C) 104.57(3) 1_555 1_555 1_555 yes
H(12B) C(12) H(12C) 106.10(3) 1_555 1_555 1_555 yes
C(11) C(13) H(13A) 112.58(3) 1_555 1_555 1_555 yes
C(11) C(13) H(13B) 108.55(3) 1_555 1_555 1_555 yes
C(11) C(13) H(13C) 113.21(2) 1_555 1_555 1_555 yes
H(13A) C(13) H(13B) 109.65(3) 1_555 1_555 1_555 yes
H(13A) C(13) H(13C) 104.96(3) 1_555 1_555 1_555 yes
H(13B) C(13) H(13C) 107.73(3) 1_555 1_555 1_555 yes
N(2) C(14) C(15) 118.02(2) 1_555 1_555 1_555 yes
N(2) C(14) C(19) 121.12(2) 1_555 1_555 1_555 yes
C(15) C(14) C(19) 120.54(2) 1_555 1_555 1_555 yes
C(14) C(15) C(16) 118.92(2) 1_555 1_555 1_555 yes
C(14) C(15) C(20) 119.71(2) 1_555 1_555 1_555 yes
C(16) C(15) C(20) 121.35(2) 1_555 1_555 1_555 yes
C(15) C(16) C(17) 120.83(2) 1_555 1_555 1_555 yes
C(15) C(16) H(16) 118.24(3) 1_555 1_555 1_555 yes
C(17) C(16) H(16) 120.93(3) 1_555 1_555 1_555 yes
C(16) C(17) C(18) 119.98(3) 1_555 1_555 1_555 yes
C(16) C(17) H(17) 120.49(3) 1_555 1_555 1_555 yes
C(18) C(17) H(17) 119.50(3) 1_555 1_555 1_555 yes
C(17) C(18) C(19) 121.07(3) 1_555 1_555 1_555 yes
C(17) C(18) H(18) 119.43(3) 1_555 1_555 1_555 yes
C(19) C(18) H(18) 119.48(3) 1_555 1_555 1_555 yes
C(14) C(19) C(18) 118.64(2) 1_555 1_555 1_555 yes
C(14) C(19) C(23) 121.20(2) 1_555 1_555 1_555 yes
C(18) C(19) C(23) 120.02(2) 1_555 1_555 1_555 yes
C(15) C(20) C(21) 110.64(2) 1_555 1_555 1_555 yes
C(15) C(20) C(22) 113.39(2) 1_555 1_555 1_555 yes
C(15) C(20) H(20) 108.00(2) 1_555 1_555 1_555 yes
C(21) C(20) C(22) 110.12(3) 1_555 1_555 1_555 yes
C(21) C(20) H(20) 106.52(2) 1_555 1_555 1_555 yes
C(22) C(20) H(20) 107.88(2) 1_555 1_555 1_555 yes
C(20) C(21) H(21A) 110.74(2) 1_555 1_555 1_555 yes
C(20) C(21) H(21B) 109.16(3) 1_555 1_555 1_555 yes
C(20) C(21) H(21C) 109.13(3) 1_555 1_555 1_555 yes
H(21A) C(21) H(21B) 115.51(3) 1_555 1_555 1_555 yes
H(21A) C(21) H(21C) 104.96(3) 1_555 1_555 1_555 yes
H(21B) C(21) H(21C) 107.06(3) 1_555 1_555 1_555 yes
C(20) C(22) H(22A) 111.52(3) 1_555 1_555 1_555 yes
C(20) C(22) H(22B) 111.50(3) 1_555 1_555 1_555 yes
C(20) C(22) H(22C) 111.44(3) 1_555 1_555 1_555 yes
H(22A) C(22) H(22B) 104.86(3) 1_555 1_555 1_555 yes
H(22A) C(22) H(22C) 108.97(3) 1_555 1_555 1_555 yes
H(22B) C(22) H(22C) 108.29(3) 1_555 1_555 1_555 yes
C(19) C(23) C(24) 109.78(2) 1_555 1_555 1_555 yes
C(19) C(23) C(25) 113.56(2) 1_555 1_555 1_555 yes
C(19) C(23) H(23) 109.52(2) 1_555 1_555 1_555 yes
C(24) C(23) C(25) 109.72(3) 1_555 1_555 1_555 yes
C(24) C(23) H(23) 107.44(2) 1_555 1_555 1_555 yes
C(25) C(23) H(23) 106.61(3) 1_555 1_555 1_555 yes
C(23) C(24) H(24A) 107.88(3) 1_555 1_555 1_555 yes
C(23) C(24) H(24B) 110.74(3) 1_555 1_555 1_555 yes
C(23) C(24) H(24C) 111.88(3) 1_555 1_555 1_555 yes
H(24A) C(24) H(24B) 108.03(3) 1_555 1_555 1_555 yes
H(24A) C(24) H(24C) 106.27(3) 1_555 1_555 1_555 yes
H(24B) C(24) H(24C) 111.78(3) 1_555 1_555 1_555 yes
C(23) C(25) H(25A) 111.26(3) 1_555 1_555 1_555 yes
C(23) C(25) H(25B) 110.73(3) 1_555 1_555 1_555 yes
C(23) C(25) H(25C) 112.51(3) 1_555 1_555 1_555 yes
H(25A) C(25) H(25B) 111.55(3) 1_555 1_555 1_555 yes
H(25A) C(25) H(25C) 107.61(3) 1_555 1_555 1_555 yes
H(25B) C(25) H(25C) 102.87(3) 1_555 1_555 1_555 yes
N(3) C(26) C(27) 116.50(2) 1_555 1_555 1_555 yes
N(3) C(26) C(31) 113.89(2) 1_555 1_555 1_555 yes
N(3) C(26) H(26) 104.316(18) 1_555 1_555 1_555 yes
C(27) C(26) C(31) 109.55(2) 1_555 1_555 1_555 yes
C(27) C(26) H(26) 106.43(2) 1_555 1_555 1_555 yes
C(31) C(26) H(26) 105.08(2) 1_555 1_555 1_555 yes
C(26) C(27) C(28) 109.41(2) 1_555 1_555 1_555 yes
C(26) C(27) H(27A) 111.14(2) 1_555 1_555 1_555 yes
C(26) C(27) H(27B) 110.51(2) 1_555 1_555 1_555 yes
C(28) C(27) H(27A) 110.69(2) 1_555 1_555 1_555 yes
C(28) C(27) H(27B) 108.53(2) 1_555 1_555 1_555 yes
H(27A) C(27) H(27B) 106.50(2) 1_555 1_555 1_555 yes
C(27) C(28) C(29) 111.61(3) 1_555 1_555 1_555 yes
C(27) C(28) H(28A) 108.18(2) 1_555 1_555 1_555 yes
C(27) C(28) H(28B) 109.53(3) 1_555 1_555 1_555 yes
C(29) C(28) H(28A) 109.67(3) 1_555 1_555 1_555 yes
C(29) C(28) H(28B) 109.84(3) 1_555 1_555 1_555 yes
H(28A) C(28) H(28B) 107.93(3) 1_555 1_555 1_555 yes
C(28) C(29) C(30) 111.47(2) 1_555 1_555 1_555 yes
C(28) C(29) H(29A) 108.06(3) 1_555 1_555 1_555 yes
C(28) C(29) H(29B) 110.71(3) 1_555 1_555 1_555 yes
C(30) C(29) H(29A) 108.77(3) 1_555 1_555 1_555 yes
C(30) C(29) H(29B) 110.06(3) 1_555 1_555 1_555 yes
H(29A) C(29) H(29B) 107.64(3) 1_555 1_555 1_555 yes
C(29) C(30) C(31) 110.99(3) 1_555 1_555 1_555 yes
C(29) C(30) H(30A) 110.15(3) 1_555 1_555 1_555 yes
C(29) C(30) H(30B) 109.32(3) 1_555 1_555 1_555 yes
C(31) C(30) H(30A) 109.41(3) 1_555 1_555 1_555 yes
C(31) C(30) H(30B) 109.84(3) 1_555 1_555 1_555 yes
H(30A) C(30) H(30B) 107.06(3) 1_555 1_555 1_555 yes
C(26) C(31) C(30) 109.12(2) 1_555 1_555 1_555 yes
C(26) C(31) H(31A) 111.46(2) 1_555 1_555 1_555 yes
C(26) C(31) H(31B) 110.32(2) 1_555 1_555 1_555 yes
C(30) C(31) H(31A) 109.03(3) 1_555 1_555 1_555 yes
C(30) C(31) H(31B) 111.56(3) 1_555 1_555 1_555 yes
H(31A) C(31) H(31B) 105.32(3) 1_555 1_555 1_555 yes
N(3) C(32) C(33) 114.07(2) 1_555 1_555 1_555 yes
N(3) C(32) C(37) 116.35(2) 1_555 1_555 1_555 yes
N(3) C(32) H(32) 104.262(18) 1_555 1_555 1_555 yes
C(33) C(32) C(37) 109.33(2) 1_555 1_555 1_555 yes
C(33) C(32) H(32) 105.17(2) 1_555 1_555 1_555 yes
C(37) C(32) H(32) 106.63(2) 1_555 1_555 1_555 yes
C(32) C(33) C(34) 109.19(2) 1_555 1_555 1_555 yes
C(32) C(33) H(33A) 111.21(2) 1_555 1_555 1_555 yes
C(32) C(33) H(33B) 111.17(2) 1_555 1_555 1_555 yes
C(34) C(33) H(33A) 107.75(2) 1_555 1_555 1_555 yes
C(34) C(33) H(33B) 109.65(3) 1_555 1_555 1_555 yes
H(33A) C(33) H(33B) 107.79(3) 1_555 1_555 1_555 yes
C(33) C(34) C(35) 111.29(3) 1_555 1_555 1_555 yes
C(33) C(34) H(34A) 111.30(3) 1_555 1_555 1_555 yes
C(33) C(34) H(34B) 107.87(2) 1_555 1_555 1_555 yes
C(35) C(34) H(34A) 108.61(3) 1_555 1_555 1_555 yes
C(35) C(34) H(34B) 111.25(3) 1_555 1_555 1_555 yes
H(34A) C(34) H(34B) 106.43(3) 1_555 1_555 1_555 yes
C(34) C(35) C(36) 111.47(2) 1_555 1_555 1_555 yes
C(34) C(35) H(35A) 111.37(3) 1_555 1_555 1_555 yes
C(34) C(35) H(35B) 107.64(3) 1_555 1_555 1_555 yes
C(36) C(35) H(35A) 110.07(3) 1_555 1_555 1_555 yes
C(36) C(35) H(35B) 107.67(3) 1_555 1_555 1_555 yes
H(35A) C(35) H(35B) 108.46(3) 1_555 1_555 1_555 yes
C(35) C(36) C(37) 111.47(3) 1_555 1_555 1_555 yes
C(35) C(36) H(36A) 109.91(3) 1_555 1_555 1_555 yes
C(35) C(36) H(36B) 110.07(3) 1_555 1_555 1_555 yes
C(37) C(36) H(36A) 108.44(3) 1_555 1_555 1_555 yes
C(37) C(36) H(36B) 110.75(3) 1_555 1_555 1_555 yes
H(36A) C(36) H(36B) 106.04(3) 1_555 1_555 1_555 yes
C(32) C(37) C(36) 109.36(2) 1_555 1_555 1_555 yes
C(32) C(37) H(37A) 112.69(2) 1_555 1_555 1_555 yes
C(32) C(37) H(37B) 111.93(2) 1_555 1_555 1_555 yes
C(36) C(37) H(37A) 110.03(3) 1_555 1_555 1_555 yes
C(36) C(37) H(37B) 107.48(2) 1_555 1_555 1_555 yes
H(37A) C(37) H(37B) 105.17(2) 1_555 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
GA(1) N(1) 2.0901(2) 1_555 1_555 yes
GA(1) N(2) 2.0936(2) 1_555 1_555 yes
N(1) C(1) 1.3487(3) 1_555 1_555 yes
N(1) C(2) 1.4133(3) 1_555 1_555 yes
N(2) C(1) 1.3501(3) 1_555 1_555 yes
N(2) C(14) 1.4111(3) 1_555 1_555 yes
N(3) C(1) 1.3728(3) 1_555 1_555 yes
N(3) C(26) 1.4818(3) 1_555 1_555 yes
N(3) C(32) 1.4819(3) 1_555 1_555 yes
C(2) C(3) 1.4152(3) 1_555 1_555 yes
C(2) C(7) 1.4118(3) 1_555 1_555 yes
C(3) C(4) 1.3977(3) 1_555 1_555 yes
C(3) C(8) 1.5218(3) 1_555 1_555 yes
C(4) C(5) 1.3922(4) 1_555 1_555 yes
C(4) H(4) 1.0830 1_555 1_555 yes
C(5) C(6) 1.3914(4) 1_555 1_555 yes
C(5) H(5) 1.0830 1_555 1_555 yes
C(6) C(7) 1.3986(4) 1_555 1_555 yes
C(6) H(6) 1.0830 1_555 1_555 yes
C(7) C(11) 1.5189(3) 1_555 1_555 yes
C(8) C(9) 1.5303(3) 1_555 1_555 yes
C(8) C(10) 1.5262(3) 1_555 1_555 yes
C(8) H(8) 1.0970 1_555 1_555 yes
C(9) H(9A) 1.0610 1_555 1_555 yes
C(9) H(9B) 1.0610 1_555 1_555 yes
C(9) H(9C) 1.0610 1_555 1_555 yes
C(10) H(10A) 1.0610 1_555 1_555 yes
C(10) H(10B) 1.0610 1_555 1_555 yes
C(10) H(10C) 1.0610 1_555 1_555 yes
C(11) C(12) 1.5348(4) 1_555 1_555 yes
C(11) C(13) 1.5289(4) 1_555 1_555 yes
C(11) H(11) 1.0970 1_555 1_555 yes
C(12) H(12A) 1.0610 1_555 1_555 yes
C(12) H(12B) 1.0600(3) 1_555 1_555 yes
C(12) H(12C) 1.0614(4) 1_555 1_555 yes
C(13) H(13A) 1.0629(3) 1_555 1_555 yes
C(13) H(13B) 1.0616(3) 1_555 1_555 yes
C(13) H(13C) 1.0592(4) 1_555 1_555 yes
C(14) C(15) 1.4147(3) 1_555 1_555 yes
C(14) C(19) 1.4134(3) 1_555 1_555 yes
C(15) C(16) 1.3955(4) 1_555 1_555 yes
C(15) C(20) 1.5200(4) 1_555 1_555 yes
C(16) C(17) 1.3931(4) 1_555 1_555 yes
C(16) H(16) 1.0834(3) 1_555 1_555 yes
C(17) C(18) 1.3899(4) 1_555 1_555 yes
C(17) H(17) 1.0830 1_555 1_555 yes
C(18) C(19) 1.3984(4) 1_555 1_555 yes
C(18) H(18) 1.0830 1_555 1_555 yes
C(19) C(23) 1.5195(4) 1_555 1_555 yes
C(20) C(21) 1.5354(4) 1_555 1_555 yes
C(20) C(22) 1.5284(4) 1_555 1_555 yes
C(20) H(20) 1.0970 1_555 1_555 yes
C(21) H(21A) 1.0610 1_555 1_555 yes
C(21) H(21B) 1.0610 1_555 1_555 yes
C(21) H(21C) 1.0610 1_555 1_555 yes
C(22) H(22A) 1.0610 1_555 1_555 yes
C(22) H(22B) 1.0610 1_555 1_555 yes
C(22) H(22C) 1.0610 1_555 1_555 yes
C(23) C(24) 1.5350(4) 1_555 1_555 yes
C(23) C(25) 1.5301(4) 1_555 1_555 yes
C(23) H(23) 1.0970 1_555 1_555 yes
C(24) H(24A) 1.0610 1_555 1_555 yes
C(24) H(24B) 1.0610 1_555 1_555 yes
C(24) H(24C) 1.0610 1_555 1_555 yes
C(25) H(25A) 1.0610 1_555 1_555 yes
C(25) H(25B) 1.0610 1_555 1_555 yes
C(25) H(25C) 1.0610 1_555 1_555 yes
C(26) C(27) 1.5342(4) 1_555 1_555 yes
C(26) C(31) 1.5350(4) 1_555 1_555 yes
C(26) H(26) 1.0970 1_555 1_555 yes
C(27) C(28) 1.5337(4) 1_555 1_555 yes
C(27) H(27A) 1.0950 1_555 1_555 yes
C(27) H(27B) 1.0950 1_555 1_555 yes
C(28) C(29) 1.5285(5) 1_555 1_555 yes
C(28) H(28A) 1.0950 1_555 1_555 yes
C(28) H(28B) 1.0950 1_555 1_555 yes
C(29) C(30) 1.5308(5) 1_555 1_555 yes
C(29) H(29A) 1.0950 1_555 1_555 yes
C(29) H(29B) 1.0950 1_555 1_555 yes
C(30) C(31) 1.5349(4) 1_555 1_555 yes
C(30) H(30A) 1.0950 1_555 1_555 yes
C(30) H(30B) 1.0950 1_555 1_555 yes
C(31) H(31A) 1.0950 1_555 1_555 yes
C(31) H(31B) 1.0950 1_555 1_555 yes
C(32) C(33) 1.5379(4) 1_555 1_555 yes
C(32) C(37) 1.5324(4) 1_555 1_555 yes
C(32) H(32) 1.0970 1_555 1_555 yes
C(33) C(34) 1.5321(4) 1_555 1_555 yes
C(33) H(33A) 1.0950 1_555 1_555 yes
C(33) H(33B) 1.0950 1_555 1_555 yes
C(34) C(35) 1.5293(5) 1_555 1_555 yes
C(34) H(34A) 1.0950 1_555 1_555 yes
C(34) H(34B) 1.0950 1_555 1_555 yes
C(35) C(36) 1.5317(5) 1_555 1_555 yes
C(35) H(35A) 1.0950 1_555 1_555 yes
C(35) H(35B) 1.0950 1_555 1_555 yes
C(36) C(37) 1.5335(4) 1_555 1_555 yes
C(36) H(36A) 1.0950 1_555 1_555 yes
C(36) H(36B) 1.0950 1_555 1_555 yes
C(37) H(37A) 1.0950 1_555 1_555 yes
C(37) H(37B) 1.0950 1_555 1_555 yes
#BEGIN Loops that were not found in dictionaries:
loop_
_atom_site_anharm_gc_c_label
_atom_site_anharm_gc_c_111
_atom_site_anharm_gc_c_222
_atom_site_anharm_gc_c_333
_atom_site_anharm_gc_c_112
_atom_site_anharm_gc_c_122
_atom_site_anharm_gc_c_113
_atom_site_anharm_gc_c_133
_atom_site_anharm_gc_c_223
_atom_site_anharm_gc_c_233
_atom_site_anharm_gc_c_123
Ga(1) 0.000001 -0.000005 -0.000006 0 -0.000064 -0.000001 -0.000006 -0.00002
-0.000007 -0.000012
Ga(2) 0.000001 -0.000005 -0.000006 0 -0.000064 -0.000001 -0.000006 -0.00002
-0.000007 -0.000012
Ga(3) 0.000001 -0.000005 -0.000006 0 -0.000064 -0.000001 -0.000006 -0.00002
-0.000007 -0.000012
loop_
_atom_site_anharm_gc_d_label
_atom_site_anharm_gc_d_1111
_atom_site_anharm_gc_d_2222
_atom_site_anharm_gc_d_3333
_atom_site_anharm_gc_d_1112
_atom_site_anharm_gc_d_1222
_atom_site_anharm_gc_d_1113
_atom_site_anharm_gc_d_1333
_atom_site_anharm_gc_d_2223
_atom_site_anharm_gc_d_2333
_atom_site_anharm_gc_d_1122
_atom_site_anharm_gc_d_1133
_atom_site_anharm_gc_d_2233
_atom_site_anharm_gc_d_1123
_atom_site_anharm_gc_d_1223
_atom_site_anharm_gc_d_1233
Ga(1) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
Ga(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
Ga(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
#END Loops that were not found in dictionaries
