#------------------------------------------------------------------------------
#$Date: 2023-11-14 01:54:33 +0200 (Tue, 14 Nov 2023) $
#$Revision: 287571 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/44/7714455.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_7714455
loop_
_publ_author_name
'Puthiyaveetil, Sruthi S.'
'Kassymbek, Aishabibi'
'Dmitrienko, Anton'
'Pilkington, Melanie'
'Nikonov, Georgii I.'
_publ_section_title
;
 1,3-C-H bond activation on a transient gallium(I)/isocyanate adduct.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt03367h
_journal_year                    2023
_chemical_formula_moiety         'C41 H51 Ga N4 O2, 1(C7 H8)'
_chemical_formula_sum            'C47.99 H58.99 Ga N4 O2'
_chemical_formula_weight         793.61
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-08-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-08-21 deposited with the CCDC.	2023-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0810(11)
_cell_length_b                   14.5969(16)
_cell_length_c                   29.227(3)
_cell_measurement_reflns_used    9373
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      28.376
_cell_measurement_theta_min      2.454
_cell_volume                     4300.8(8)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            78002
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.481
_diffrn_reflns_theta_min         1.972
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  0.7421
_exptl_absorpt_correction_T_min  0.6949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1273 before and 0.0820 after correction. The Ratio of minimum to maximum transmission is 0.9364. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_recrystallization_method 'from toluene at -30C in a glovebox'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.096(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         10728
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0362P)²+2.3483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0855
_reflns_Friedel_coverage         0.794
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                10084
_reflns_number_total             10728
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03367h2.cif
_cod_data_source_block           ak186_150k_0m
_cod_database_code               7714455
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.864
_shelx_estimated_absorpt_t_min   0.853
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.904(10)
 0.096(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C42-C43 \\sim C42A-C43A
 with sigma of 0.02
 C43-C44 \\sim C43A-C44A
 with sigma of 0.02
 C43-C48 \\sim C43A-C48A
 with sigma of 0.02
 C44-C45 \\sim C44A-C45A
 with sigma of 0.02
 C45-C46 \\sim C45A-C46A
 with sigma of 0.02
 C46-C47 \\sim C46A-C47A
 with sigma of 0.02
 C47-C48 \\sim C47A-C48A
 with sigma of 0.02
 C42-C44 \\sim C42A-C44A
 with sigma of 0.04
 C42-C48 \\sim C42A-C48A
 with sigma of 0.04
 C43-C45 \\sim C43A-C45A
 with sigma of 0.04
 C43-C47 \\sim C43A-C47A
 with sigma of 0.04
 C44-C46 \\sim C44A-C46A
 with sigma of 0.04
 C44-C48 \\sim C44A-C48A
 with sigma of 0.04
 C45-C47 \\sim C45A-C47A
 with sigma of 0.04
 C46-C48 \\sim C46A-C48A
 with sigma of 0.04
 C42A-C43A \\sim C42B-C43B
 with sigma of 0.02
 C43A-C44A \\sim C43B-C44B
 with sigma of 0.02
 C43A-C48A \\sim C43B-C48B
 with sigma of 0.02
 C44A-C45A \\sim C44B-C45B
 with sigma of 0.02
 C45A-C46A \\sim C45B-C46B
 with sigma of 0.02
 C46A-C47A \\sim C46B-C47B
 with sigma of 0.02
 C47A-C48A \\sim C47B-C48B
 with sigma of 0.02
 C42A-C44A \\sim C42B-C44B
 with sigma of 0.04
 C42A-C48A \\sim C42B-C48B
 with sigma of 0.04
 C43A-C45A \\sim C43B-C45B
 with sigma of 0.04
 C43A-C47A \\sim C43B-C47B
 with sigma of 0.04
 C44A-C46A \\sim C44B-C46B
 with sigma of 0.04
 C44A-C48A \\sim C44B-C48B
 with sigma of 0.04
 C45A-C47A \\sim C45B-C47B
 with sigma of 0.04
 C46A-C48A \\sim C46B-C48B
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(C42) = Uanis(C42A) = Uanis(C43) = Uanis(C43A) = Uanis(C44) = Uanis(C44A)
= Uanis(C45) = Uanis(C45A) = Uanis(C46) = Uanis(C46A) = Uanis(C47) =
Uanis(C47A) = Uanis(C48) = Uanis(C48A)
Uanis(C47B) = Uanis(C42B) = Uanis(C43B) = Uanis(C44B) = Uanis(C48B) =
Uanis(C45B) = Uanis(C46B) = Uanis(C46A) = Uanis(C42A) = Uanis(C43A) =
Uanis(C44A) = Uanis(C48A) = Uanis(C45A) = Uanis(C47A) = Uanis(C46) = Uanis(C42)
= Uanis(C43) = Uanis(C44) = Uanis(C48) = Uanis(C45) = Uanis(C47)
5. Others
 1*[Sof(C42)+Sof(H2A)+Sof(H2B)+Sof(H2C)+Sof(C43)+Sof(C44)+Sof(H4)+Sof(C45)+
 Sof(H5)+Sof(C46)+Sof(H6)+Sof(C47)+Sof(H7)+Sof(C48)+Sof(H8)]+1*[Sof(C42A)+
 Sof(H2AA)+Sof(H2AB)+Sof(H2AC)+Sof(C43A)+Sof(C44A)+Sof(H4A)+Sof(C45A)+Sof(H5A)+
 Sof(C46A)+Sof(H6A)+Sof(C47A)+Sof(H7A)+Sof(C48A)+Sof(H8A)]+1*[Sof(C42B)+
 Sof(H42A)+Sof(H42B)+Sof(H42C)+Sof(C43B)+Sof(C44B)+Sof(H44B)+Sof(C45B)+
 Sof(H45B)+Sof(C46B)+Sof(H46B)+Sof(C47B)+Sof(H47B)+Sof(C48B)+Sof(H48B)]=1 with
 esd of 0.001
 Sof(C42)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C43)=Sof(C44)=Sof(H4)=Sof(C45)=
 Sof(H5)=Sof(C46)=Sof(H6)=Sof(C47)=Sof(H7)=Sof(C48)=Sof(H8)=FVAR(1)
 Sof(C42A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C43A)=Sof(C44A)=Sof(H4A)=
 Sof(C45A)=Sof(H5A)=Sof(C46A)=Sof(H6A)=Sof(C47A)=Sof(H7A)=Sof(C48A)=Sof(H8A)=
 FVAR(2)
 Sof(C42B)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C43B)=Sof(C44B)=Sof(H44B)=
 Sof(C45B)=Sof(H45B)=Sof(C46B)=Sof(H46B)=Sof(C47B)=Sof(H47B)=Sof(C48B)=
 Sof(H48B)=FVAR(3)
6.a Free rotating group:
 C42(C43,C44,C45,C46,C47,C48)
6.b Ternary CH refined with riding coordinates:
 C15(H15), C12(H12), C24(H24), C27(H27)
6.c Aromatic/amide H refined with riding coordinates:
 N3(H3), C41(H41), C21(H21), C31(H31), C35(H35), C39(H39), C38(H38), C34(H34),
 C8(H8B), C10(H10), C20(H20), C22(H22), C40(H40), C3(H3A), C9(H9), C33(H33),
 C32(H32), C44(H4), C45(H5), C46(H6), C47(H7), C48(H8), C44A(H4A), C45A(H5A),
 C46A(H6A), C47A(H7A), C48A(H8A), C44B(H44B), C45B(H45B), C46B(H46B),
 C47B(H47B), C48B(H48B)
6.d Idealised Me refined as rotating group:
 C5(H5B,H5C,H5D), C1(H1A,H1B,H1C), C13(H13A,H13B,H13C), C17(H17A,H17B,H17C),
 C16(H16A,H16B,H16C), C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C25(H25A,H25B,
 H25C), C14(H14A,H14B,H14C), C26(H26A,H26B,H26C), C42(H2A,H2B,H2C), C42A(H2AA,
 H2AB,H2AC), C42B(H42A,H42B,H42C)
;
_olex2_exptl_crystal_mounting_method
'on a glass microloop covered with Paratone oil'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.35197(3) 0.55877(2) 0.60523(2) 0.01643(7) Uani 1 1 d . . . . .
O1 O 0.4476(2) 0.74284(15) 0.59674(8) 0.0302(5) Uani 1 1 d . . . . .
N2 N 0.5373(2) 0.52035(15) 0.61258(7) 0.0169(4) Uani 1 1 d . . . . .
N1 N 0.3380(2) 0.51925(16) 0.54131(7) 0.0213(5) Uani 1 1 d . . . . .
O2 O 0.0737(2) 0.58472(15) 0.61822(8) 0.0324(5) Uani 1 1 d . . . . .
N3 N 0.2399(2) 0.73620(16) 0.62754(9) 0.0226(5) Uani 1 1 d . . . . .
H3 H 0.177457 0.697270 0.635551 0.027 Uiso 1 1 calc R . . . .
N4 N 0.1062(2) 0.52107(17) 0.64817(9) 0.0226(5) Uani 1 1 d . . . . .
C36 C 0.3514(3) 0.69753(17) 0.60903(9) 0.0203(5) Uani 1 1 d . . . . .
C6 C 0.5904(3) 0.4906(2) 0.65579(9) 0.0188(5) Uani 1 1 d . . . . .
C7 C 0.6353(3) 0.5535(2) 0.68839(8) 0.0209(5) Uani 1 1 d . . . . .
C2 C 0.4469(3) 0.5154(2) 0.51531(10) 0.0264(6) Uani 1 1 d . . . . .
C15 C 0.6344(3) 0.6566(2) 0.67919(10) 0.0270(6) Uani 1 1 d . . . . .
H15 H 0.608814 0.666078 0.646481 0.032 Uiso 1 1 calc R . . . .
C11 C 0.5924(3) 0.3953(2) 0.66425(10) 0.0221(6) Uani 1 1 d . . . . .
C30 C 0.2105(3) 0.8291(2) 0.63567(10) 0.0234(6) Uani 1 1 d . . . . .
C41 C 0.0113(3) 0.4882(2) 0.67675(11) 0.0276(6) Uani 1 1 d . . . . .
H41 H -0.076855 0.510741 0.674522 0.033 Uiso 1 1 calc R . . . .
C21 C -0.0304(3) 0.4832(3) 0.47592(11) 0.0349(7) Uani 1 1 d . . . . .
H21 H -0.110586 0.473778 0.459504 0.042 Uiso 1 1 calc R . . . .
C37 C 0.2342(3) 0.49166(19) 0.64981(10) 0.0201(5) Uani 1 1 d . . . . .
C31 C 0.3015(3) 0.8999(2) 0.62938(11) 0.0295(7) Uani 1 1 d . . . . .
H31 H 0.388614 0.887114 0.618717 0.035 Uiso 1 1 calc R . . . .
C19 C 0.1528(3) 0.5813(2) 0.49613(10) 0.0286(6) Uani 1 1 d . . . . .
C12 C 0.5404(3) 0.3269(2) 0.62883(11) 0.0280(6) Uani 1 1 d . . . . .
H12 H 0.468526 0.358398 0.611238 0.034 Uiso 1 1 calc R . . . .
C35 C 0.0834(3) 0.8495(2) 0.65142(12) 0.0302(7) Uani 1 1 d . . . . .
H35 H 0.020800 0.801579 0.655674 0.036 Uiso 1 1 calc R . . . .
C39 C 0.1696(3) 0.3906(2) 0.71178(12) 0.0372(8) Uani 1 1 d . . . . .
H39 H 0.192418 0.344901 0.733533 0.045 Uiso 1 1 calc R . . . .
C38 C 0.2641(3) 0.4261(2) 0.68248(11) 0.0292(7) Uani 1 1 d . . . . .
H38 H 0.352862 0.404735 0.684832 0.035 Uiso 1 1 calc R . . . .
C5 C 0.7677(3) 0.5258(2) 0.58473(11) 0.0283(6) Uani 1 1 d . . . . .
H5B H 0.792240 0.581389 0.601472 0.043 Uiso 1 1 calc GR . . . .
H5C H 0.814028 0.524529 0.555264 0.043 Uiso 1 1 calc GR . . . .
H5D H 0.792712 0.471782 0.602699 0.043 Uiso 1 1 calc GR . . . .
C34 C 0.0474(3) 0.9394(3) 0.66096(12) 0.0378(7) Uani 1 1 d . . . . .
H34 H -0.039191 0.952687 0.671983 0.045 Uiso 1 1 calc R . . . .
C1 C 0.4354(4) 0.4942(3) 0.46473(11) 0.0435(9) Uani 1 1 d . . . . .
H1A H 0.454533 0.429143 0.459583 0.065 Uiso 1 1 calc GR . . . .
H1B H 0.499113 0.531611 0.447635 0.065 Uiso 1 1 calc GR . . . .
H1C H 0.345291 0.507971 0.454251 0.065 Uiso 1 1 calc GR . . . .
C18 C 0.2095(3) 0.5075(2) 0.52015(9) 0.0234(6) Uani 1 1 d . . . . .
C13 C 0.4796(4) 0.2405(2) 0.64997(13) 0.0359(8) Uani 1 1 d . . . . .
H13A H 0.549340 0.204523 0.664859 0.054 Uiso 1 1 calc GR . . . .
H13B H 0.437804 0.203742 0.625898 0.054 Uiso 1 1 calc GR . . . .
H13C H 0.412663 0.258055 0.672665 0.054 Uiso 1 1 calc GR . . . .
C8 C 0.6814(3) 0.5197(2) 0.73038(10) 0.0289(7) Uani 1 1 d . . . . .
H8B H 0.710934 0.561356 0.753163 0.035 Uiso 1 1 calc R . . . .
C10 C 0.6408(3) 0.3646(2) 0.70630(10) 0.0263(6) Uani 1 1 d . . . . .
H10 H 0.644004 0.300780 0.712593 0.032 Uiso 1 1 calc R . . . .
C20 C 0.0318(3) 0.5667(3) 0.47394(10) 0.0336(7) Uani 1 1 d . . . . .
H20 H -0.007960 0.615309 0.457241 0.040 Uiso 1 1 calc R . . . .
C22 C 0.0229(3) 0.4127(3) 0.50168(11) 0.0333(7) Uani 1 1 d . . . . .
H22 H -0.023411 0.356175 0.503927 0.040 Uiso 1 1 calc R . . . .
C23 C 0.1440(3) 0.42346(19) 0.52447(9) 0.0265(6) Uani 1 1 d . . . . .
C40 C 0.0414(3) 0.4229(2) 0.70877(12) 0.0335(7) Uani 1 1 d . . . . .
H40 H -0.025389 0.400158 0.728688 0.040 Uiso 1 1 calc R . . . .
C3 C 0.5761(3) 0.5275(2) 0.53140(9) 0.0248(6) Uani 1 1 d . . . . .
H3A H 0.642093 0.538560 0.508855 0.030 Uiso 1 1 calc R . . . .
C4 C 0.6198(3) 0.52509(19) 0.57664(9) 0.0206(6) Uani 1 1 d . . . . .
C17 C 0.7713(4) 0.7000(2) 0.68636(14) 0.0401(8) Uani 1 1 d . . . . .
H17A H 0.799170 0.691128 0.718181 0.060 Uiso 1 1 calc GR . . . .
H17B H 0.766640 0.765639 0.679614 0.060 Uiso 1 1 calc GR . . . .
H17C H 0.835685 0.670832 0.665867 0.060 Uiso 1 1 calc GR . . . .
C9 C 0.6846(3) 0.4270(2) 0.73912(10) 0.0294(7) Uani 1 1 d . . . . .
H9 H 0.716886 0.405395 0.767692 0.035 Uiso 1 1 calc R . . . .
C24 C 0.2009(4) 0.3457(2) 0.55305(11) 0.0320(7) Uani 1 1 d . . . . .
H24 H 0.263519 0.373984 0.575497 0.038 Uiso 1 1 calc R . . . .
C33 C 0.1373(4) 1.0095(2) 0.65443(12) 0.0402(8) Uani 1 1 d . . . . .
H33 H 0.112639 1.071056 0.660574 0.048 Uiso 1 1 calc R . . . .
C16 C 0.5316(4) 0.7050(3) 0.70903(13) 0.0406(8) Uani 1 1 d . . . . .
H16A H 0.443633 0.678977 0.703088 0.061 Uiso 1 1 calc GR . . . .
H16B H 0.530837 0.770552 0.701787 0.061 Uiso 1 1 calc GR . . . .
H16C H 0.554277 0.696530 0.741361 0.061 Uiso 1 1 calc GR . . . .
C32 C 0.2637(4) 0.9894(2) 0.63885(12) 0.0358(8) Uani 1 1 d . . . . .
H32 H 0.325605 1.037651 0.634558 0.043 Uiso 1 1 calc R . . . .
C29 C 0.2508(4) 0.7088(3) 0.44698(16) 0.0544(12) Uani 1 1 d . . . . .
H29A H 0.311331 0.664498 0.432922 0.082 Uiso 1 1 calc GR . . . .
H29B H 0.294128 0.768820 0.448681 0.082 Uiso 1 1 calc GR . . . .
H29C H 0.170067 0.713707 0.428446 0.082 Uiso 1 1 calc GR . . . .
C28 C 0.1205(5) 0.7448(3) 0.51809(15) 0.0547(12) Uani 1 1 d . . . . .
H28A H 0.045495 0.757072 0.497669 0.082 Uiso 1 1 calc GR . . . .
H28B H 0.168047 0.802083 0.524239 0.082 Uiso 1 1 calc GR . . . .
H28C H 0.087737 0.719144 0.546933 0.082 Uiso 1 1 calc GR . . . .
C25 C 0.0949(5) 0.2952(3) 0.58095(18) 0.0584(12) Uani 1 1 d . . . . .
H25A H 0.044291 0.339546 0.599086 0.088 Uiso 1 1 calc GR . . . .
H25B H 0.137813 0.251081 0.601435 0.088 Uiso 1 1 calc GR . . . .
H25C H 0.034862 0.262714 0.560162 0.088 Uiso 1 1 calc GR . . . .
C14 C 0.6473(5) 0.2987(2) 0.59444(12) 0.0448(9) Uani 1 1 d . . . . .
H14A H 0.666944 0.350298 0.574118 0.067 Uiso 1 1 calc GR . . . .
H14B H 0.615387 0.246697 0.576275 0.067 Uiso 1 1 calc GR . . . .
H14C H 0.727952 0.280880 0.610905 0.067 Uiso 1 1 calc GR . . . .
C27 C 0.2143(4) 0.6766(3) 0.49542(13) 0.0410(9) Uani 1 1 d . . . . .
H27 H 0.297741 0.674507 0.513922 0.049 Uiso 1 1 calc R . . . .
C26 C 0.2816(7) 0.2793(4) 0.52416(16) 0.0766(18) Uani 1 1 d . . . . .
H26A H 0.224364 0.251546 0.500873 0.115 Uiso 1 1 calc GR . . . .
H26B H 0.318295 0.231130 0.543820 0.115 Uiso 1 1 calc GR . . . .
H26C H 0.354236 0.312352 0.509194 0.115 Uiso 1 1 calc GR . . . .
C42 C 0.9064(10) 0.1861(6) 0.7275(4) 0.0488(7) Uani 0.345(7) 1 d D . P A -1
H2A H 0.872866 0.193469 0.758788 0.073 Uiso 0.345(7) 1 calc GR . P A -1
H2B H 0.909960 0.246038 0.712473 0.073 Uiso 0.345(7) 1 calc GR . P A -1
H2C H 0.995587 0.159468 0.728489 0.073 Uiso 0.345(7) 1 calc GR . P A -1
C43 C 0.8158(7) 0.1239(5) 0.7013(2) 0.0488(7) Uani 0.345(7) 1 d DG . P A -1
C44 C 0.7309(9) 0.0638(6) 0.7239(2) 0.0488(7) Uani 0.345(7) 1 d DG . P A -1
H4 H 0.728943 0.063210 0.756355 0.059 Uiso 0.345(7) 1 calc R . P A -1
C45 C 0.6491(9) 0.0047(6) 0.6997(4) 0.0488(7) Uani 0.345(7) 1 d DG . P A -1
H5 H 0.591908 -0.035951 0.715649 0.059 Uiso 0.345(7) 1 calc R . P A -1
C46 C 0.6507(10) 0.0048(6) 0.6522(4) 0.0488(7) Uani 0.345(7) 1 d DG . P A -1
H6 H 0.594943 -0.035754 0.635585 0.059 Uiso 0.345(7) 1 calc R . P A -1
C47 C 0.7345(11) 0.0645(8) 0.6293(2) 0.0488(7) Uani 0.345(7) 1 d DG . P A -1
H7 H 0.736025 0.065049 0.596761 0.059 Uiso 0.345(7) 1 calc R . P A -1
C48 C 0.8160(9) 0.1234(7) 0.6537(2) 0.0488(7) Uani 0.345(7) 1 d DG . P A -1
H8 H 0.872983 0.164116 0.637593 0.059 Uiso 0.345(7) 1 calc R . P A -1
C42A C 0.8438(15) 0.1667(8) 0.7523(4) 0.0488(7) Uani 0.321(6) 1 d D . P B -2
H2AA H 0.776062 0.162701 0.776242 0.073 Uiso 0.321(6) 1 calc GR . P B -2
H2AB H 0.863151 0.231197 0.745820 0.073 Uiso 0.321(6) 1 calc GR . P B -2
H2AC H 0.924812 0.135907 0.762580 0.073 Uiso 0.321(6) 1 calc GR . P B -2
C43A C 0.7961(16) 0.1234(10) 0.7117(5) 0.0488(7) Uani 0.321(6) 1 d D . P B -2
C44A C 0.7017(15) 0.0647(11) 0.7179(5) 0.0488(7) Uani 0.321(6) 1 d D . P B -2
H4A H 0.674412 0.052148 0.748371 0.059 Uiso 0.321(6) 1 calc R . P B -2
C45A C 0.6325(15) 0.0151(10) 0.6796(5) 0.0488(7) Uani 0.321(6) 1 d D . P B -2
H5A H 0.558773 -0.024321 0.684102 0.059 Uiso 0.321(6) 1 calc R . P B -2
C46A C 0.6868(17) 0.0327(15) 0.6374(7) 0.0488(7) Uani 0.321(6) 1 d D . P B -2
H6A H 0.658092 -0.000229 0.611134 0.059 Uiso 0.321(6) 1 calc R . P B -2
C47A C 0.7881(15) 0.1019(10) 0.6336(5) 0.0488(7) Uani 0.321(6) 1 d D . P B -2
H7A H 0.814945 0.118628 0.603565 0.059 Uiso 0.321(6) 1 calc R . P B -2
C48A C 0.8473(15) 0.1444(9) 0.6680(5) 0.0488(7) Uani 0.321(6) 1 d D . P B -2
H8A H 0.918714 0.185910 0.663585 0.059 Uiso 0.321(6) 1 calc R . P B -2
C42B C 0.9238(13) 0.1938(8) 0.6992(5) 0.0488(7) Uani 0.334(7) 1 d D . P C -3
H42A H 0.918734 0.243083 0.676461 0.073 Uiso 0.334(7) 1 calc GR . P C -3
H42B H 1.011355 0.164832 0.697678 0.073 Uiso 0.334(7) 1 calc GR . P C -3
H42C H 0.909902 0.219305 0.729825 0.073 Uiso 0.334(7) 1 calc GR . P C -3
C43B C 0.8191(13) 0.1240(9) 0.6894(6) 0.0488(7) Uani 0.334(7) 1 d D . P C -3
C44B C 0.7376(16) 0.0933(10) 0.7253(5) 0.0488(7) Uani 0.334(7) 1 d D . P C -3
H44B H 0.745998 0.117831 0.755279 0.059 Uiso 0.334(7) 1 calc R . P C -3
C45B C 0.6452(15) 0.0264(9) 0.7157(5) 0.0488(7) Uani 0.334(7) 1 d D . P C -3
H45B H 0.589282 0.003370 0.739183 0.059 Uiso 0.334(7) 1 calc R . P C -3
C46B C 0.6337(15) -0.0092(9) 0.6684(5) 0.0488(7) Uani 0.334(7) 1 d D . P C -3
H46B H 0.576104 -0.058650 0.661134 0.059 Uiso 0.334(7) 1 calc R . P C -3
C47B C 0.7089(17) 0.0319(14) 0.6359(7) 0.0488(7) Uani 0.334(7) 1 d D . P C -3
H47B H 0.696396 0.017211 0.604506 0.059 Uiso 0.334(7) 1 calc R . P C -3
C48B C 0.8063(15) 0.0971(10) 0.6489(5) 0.0488(7) Uani 0.334(7) 1 d D . P C -3
H48B H 0.863966 0.121034 0.626144 0.059 Uiso 0.334(7) 1 calc R . P C -3
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'
Ga Ga 0.2307 1.6083 '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'
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
N2 Ga1 C36 106.39(11) . . ?
N2 Ga1 C37 110.54(11) . . ?
N1 Ga1 N2 95.09(10) . . ?
N1 Ga1 C36 110.23(10) . . ?
N1 Ga1 C37 115.50(11) . . ?
C37 Ga1 C36 116.62(11) . . ?
C6 N2 Ga1 122.47(17) . . ?
C4 N2 Ga1 119.32(18) . . ?
C4 N2 C6 118.2(2) . . ?
C2 N1 Ga1 119.7(2) . . ?
C2 N1 C18 119.2(2) . . ?
C18 N1 Ga1 120.49(18) . . ?
C36 N3 C30 129.5(3) . . ?
O2 N4 C41 118.8(3) . . ?
O2 N4 C37 118.8(2) . . ?
C41 N4 C37 122.4(3) . . ?
O1 C36 Ga1 121.3(2) . . ?
O1 C36 N3 122.8(2) . . ?
N3 C36 Ga1 115.84(19) . . ?
C7 C6 N2 121.4(2) . . ?
C7 C6 C11 121.5(3) . . ?
C11 C6 N2 117.1(3) . . ?
C6 C7 C15 121.6(2) . . ?
C6 C7 C8 118.2(3) . . ?
C8 C7 C15 120.1(3) . . ?
N1 C2 C1 120.1(3) . . ?
N1 C2 C3 124.7(3) . . ?
C3 C2 C1 115.2(3) . . ?
C7 C15 C17 112.2(3) . . ?
C16 C15 C7 111.0(3) . . ?
C16 C15 C17 110.0(3) . . ?
C6 C11 C12 121.3(3) . . ?
C10 C11 C6 118.3(3) . . ?
C10 C11 C12 120.4(3) . . ?
C31 C30 N3 123.6(3) . . ?
C35 C30 N3 117.1(3) . . ?
C35 C30 C31 119.3(3) . . ?
N4 C41 C40 120.7(3) . . ?
C20 C21 C22 120.4(3) . . ?
N4 C37 Ga1 112.5(2) . . ?
N4 C37 C38 116.6(3) . . ?
C38 C37 Ga1 130.8(2) . . ?
C32 C31 C30 119.4(3) . . ?
C18 C19 C27 122.7(3) . . ?
C20 C19 C18 118.0(3) . . ?
C20 C19 C27 119.2(3) . . ?
C11 C12 C13 113.6(3) . . ?
C14 C12 C11 112.2(3) . . ?
C14 C12 C13 109.0(3) . . ?
C34 C35 C30 120.5(3) . . ?
C40 C39 C38 118.6(3) . . ?
C39 C38 C37 122.4(3) . . ?
C33 C34 C35 120.0(3) . . ?
C19 C18 N1 119.1(3) . . ?
C23 C18 N1 119.3(3) . . ?
C23 C18 C19 121.6(3) . . ?
C9 C8 C7 121.1(3) . . ?
C9 C10 C11 120.4(3) . . ?
C21 C20 C19 121.0(3) . . ?
C21 C22 C23 120.9(3) . . ?
C18 C23 C22 117.9(3) . . ?
C18 C23 C24 121.7(3) . . ?
C22 C23 C24 120.4(3) . . ?
C41 C40 C39 119.3(3) . . ?
C4 C3 C2 127.7(3) . . ?
N2 C4 C5 119.3(3) . . ?
N2 C4 C3 123.3(3) . . ?
C3 C4 C5 117.4(3) . . ?
C8 C9 C10 120.4(3) . . ?
C23 C24 C25 112.8(3) . . ?
C26 C24 C23 111.9(3) . . ?
C26 C24 C25 111.2(4) . . ?
C34 C33 C32 119.6(3) . . ?
C33 C32 C31 121.2(3) . . ?
C19 C27 C29 112.9(3) . . ?
C19 C27 C28 109.7(3) . . ?
C28 C27 C29 110.4(3) . . ?
C44 C43 C42 120.9 . . ?
C44 C43 C48 118.1 . . ?
C48 C43 C42 120.9 . . ?
C45 C44 C43 121.1 . . ?
C44 C45 C46 120.1 . . ?
C47 C46 C45 119.4 . . ?
C46 C47 C48 120.1 . . ?
C47 C48 C43 121.1 . . ?
C44A C43A C42A 115.1(15) . . ?
C44A C43A C48A 122.7(13) . . ?
C48A C43A C42A 122.2(14) . . ?
C43A C44A C45A 123.7(13) . . ?
C46A C45A C44A 113.2(14) . . ?
C45A C46A C47A 118.8(17) . . ?
C48A C47A C46A 126.2(16) . . ?
C47A C48A C43A 114.9(13) . . ?
C44B C43B C42B 119.1(14) . . ?
C48B C43B C42B 117.9(15) . . ?
C48B C43B C44B 123.0(13) . . ?
C45B C44B C43B 117.9(12) . . ?
C44B C45B C46B 119.5(12) . . ?
C47B C46B C45B 117.0(15) . . ?
C46B C47B C48B 119.7(16) . . ?
C43B C48B C47B 122.3(15) . . ?
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 N2 1.962(2) . ?
Ga1 N1 1.960(2) . ?
Ga1 C36 2.029(2) . ?
Ga1 C37 2.016(3) . ?
O1 C36 1.227(4) . ?
N2 C6 1.439(3) . ?
N2 C4 1.342(3) . ?
N1 C2 1.336(4) . ?
N1 C18 1.445(4) . ?
O2 N4 1.318(3) . ?
N3 C36 1.369(4) . ?
N3 C30 1.408(4) . ?
N4 C41 1.358(4) . ?
N4 C37 1.361(4) . ?
C6 C7 1.398(4) . ?
C6 C11 1.413(4) . ?
C7 C15 1.529(4) . ?
C7 C8 1.402(4) . ?
C2 C1 1.515(4) . ?
C2 C3 1.396(4) . ?
C15 C17 1.533(5) . ?
C15 C16 1.528(5) . ?
C11 C12 1.531(4) . ?
C11 C10 1.397(4) . ?
C30 C31 1.395(4) . ?
C30 C35 1.395(4) . ?
C41 C40 1.369(5) . ?
C21 C20 1.371(5) . ?
C21 C22 1.384(5) . ?
C37 C38 1.385(4) . ?
C31 C32 1.388(4) . ?
C19 C18 1.407(4) . ?
C19 C20 1.398(4) . ?
C19 C27 1.524(5) . ?
C12 C13 1.532(5) . ?
C12 C14 1.530(5) . ?
C35 C34 1.390(5) . ?
C39 C38 1.382(4) . ?
C39 C40 1.378(5) . ?
C5 C4 1.509(4) . ?
C34 C33 1.379(6) . ?
C18 C23 1.399(4) . ?
C8 C9 1.377(5) . ?
C10 C9 1.394(4) . ?
C22 C23 1.400(4) . ?
C23 C24 1.522(4) . ?
C3 C4 1.394(4) . ?
C24 C25 1.533(6) . ?
C24 C26 1.521(5) . ?
C33 C32 1.385(6) . ?
C29 C27 1.536(6) . ?
C28 C27 1.525(6) . ?
C42 C43 1.4988 . ?
C43 C44 1.3922 . ?
C43 C48 1.3924 . ?
C44 C45 1.3866 . ?
C45 C46 1.3872 . ?
C46 C47 1.3869 . ?
C47 C48 1.3871 . ?
C42A C43A 1.428(15) . ?
C43A C44A 1.293(16) . ?
C43A C48A 1.412(16) . ?
C44A C45A 1.504(17) . ?
C45A C46A 1.374(18) . ?
C46A C47A 1.441(19) . ?
C47A C48A 1.323(16) . ?
C42B C43B 1.495(15) . ?
C43B C44B 1.407(15) . ?
C43B C48B 1.253(16) . ?
C44B C45B 1.378(16) . ?
C45B C46B 1.482(16) . ?
C46B C47B 1.355(18) . ?
C47B C48B 1.419(18) . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.904(10)
2 0.096(10)
