#------------------------------------------------------------------------------
#$Date: 2025-08-04 11:09:07 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301444 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/52/1575298.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_1575298
loop_
_publ_author_name
'Schwamm, Ryan J.'
'Bhide, Malavika A.'
'Nichol, Gary S.'
'Cowley, Michael J.'
_publ_section_title
;
 Reversible addition of ethene to gallium(i) monomers and dimers.
;
_journal_issue                   29
_journal_name_full               'Chemical science'
_journal_page_first              13333
_journal_page_last               13344
_journal_paper_doi               10.1039/d4sc06894g
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C48 H74 Ga2 N2 P2, C6 D6'
_chemical_formula_sum            'C54 H74 D6 Ga2 N2 P2'
_chemical_formula_weight         964.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-10-08
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_audit_update_record
;
2024-09-16 deposited with the CCDC.	2025-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.272(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.2842(7)
_cell_length_b                   14.0429(7)
_cell_length_c                   13.7970(7)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.53
_cell_volume                     2569.6(2)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       APEX4
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0550
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            119020
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.461
_diffrn_reflns_theta_min         2.192
_diffrn_source                   ImuS-Mo
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.146
_exptl_absorpt_correction_T_max  0.745372
_exptl_absorpt_correction_T_min  0.686413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0678 before and 0.0448 after correction.
 
For component 2:
 wR2(int) was 0.1015 before and 0.0457 after correction.
 The Ratio of minimum to maximum transmission is 0.92.

Final HKLF 4 output contains 119020 reflections, Rint = 0.0550
 (56830 with I > 3sig(I), Rint = 0.0399)
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_recrystallization_method
'The material was recrystallised from d6-benzene by slow evaporation'
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8531
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+4.9662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1164
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7584
_reflns_number_total             8531
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc06894g3.cif
_cod_data_source_block           mc21046
_cod_database_code               1575298
_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   0.918
_shelx_estimated_absorpt_t_min   0.842
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5662(11)
 0.4338(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 P1-Ga1 \\sim P1-Ga1A
 with sigma of 0.02
 N1-Ga1 \\sim N1-Ga1A
 with sigma of 0.02
4. Rigid bond restraints
 C8A, C11A, C9A, C10A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C8A \\sim C11A \\sim C9A \\sim C10A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
6. Rigid body (RIGU) restrains
 C8A, C11A, C9A, C10A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8, C9, C11, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C13, C14, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Same fragment restrains
{C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.02
as in
{C2A, C3A, C4A, C5A, C6A}
{C8, C9, C10A, C11} sigma for 1-2: 0.02, 1-3: 0.02
as in
{C8A, C9A, C10, C11A}
{C12, C13, C14, C15} sigma for 1-2: 0.02, 1-3: 0.02
as in
{C12A, C13A, C14A, C15A}
8. Others
 Sof(Ga1A)=Sof(P1A)=Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C8A)=Sof(C9A)=
 Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=
 Sof(C12A)=Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14A)=Sof(H14D)=
 Sof(H14E)=Sof(H14F)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(1)
 Sof(Ga1)=Sof(P1)=Sof(C8)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C11)=
 Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C10)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C12)=
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
 Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=
 Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=1-FVAR(2)
 Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=
 Sof(H5)=Sof(C6)=Sof(H6A)=Sof(H6B)=FVAR(2)
9.a Ternary CH refined with riding coordinates:
 C2(H2), C5(H5), C2A(H2A), C5A(H5A)
9.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C3A(H3AA,H3AB), C4A(H4AA,H4AB),
 C6A(H6AA,H6AB)
9.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C20(H20), C25(D25), C26(D26), C27(D27)
9.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10A(H10A,H10B,H10C), C11(H11A,H11B,H11C), C9A(H9AA,H9AB,
 H9AC), C10(H10D,H10E,H10F), C11A(H11D,H11E,H11F), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C13A(H13D,H13E,H13F), C14A(H14D,H14E,
 H14F), C15A(H15D,H15E,H15F), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C),
 C24(H24A,H24B,H24C)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 800'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id RJS63
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.44337(5) 0.55829(4) 0.45699(4) 0.02488(17) Uani 0.7084(13) 1 d D . P A
1
Ga1A Ga 0.54970(11) 0.56912(9) 0.47502(9) 0.0255(5) Uani 0.2916(13) 1 d D . P A
2
P1 P 0.4619(3) 0.7297(4) 0.5072(4) 0.0172(6) Uani 0.7084(13) 1 d . . P A 1
P1A P 0.4914(6) 0.7312(12) 0.5136(12) 0.027(2) Uani 0.2916(13) 1 d . . P A 2
N1 N 0.4977(3) 0.6070(2) 0.3340(2) 0.0340(8) Uani 1 1 d D . . . .
C1 C 0.5043(3) 0.7012(3) 0.3227(3) 0.0326(9) Uani 1 1 d . . . . .
C2 C 0.5356(5) 0.7508(4) 0.2288(4) 0.0255(14) Uani 0.710(8) 1 d D . P A 1
H2 H 0.569107 0.710092 0.180666 0.031 Uiso 0.710(8) 1 calc R U P A 1
C3 C 0.4370(6) 0.8008(5) 0.1928(5) 0.0383(18) Uani 0.710(8) 1 d D . P A 1
H3A H 0.379110 0.756432 0.192587 0.046 Uiso 0.710(8) 1 calc R U P A 1
H3B H 0.442423 0.826757 0.126598 0.046 Uiso 0.710(8) 1 calc R U P A 1
C4 C 0.4255(6) 0.8819(5) 0.2675(5) 0.0420(19) Uani 0.710(8) 1 d D . P A 1
H4A H 0.429718 0.945227 0.236471 0.050 Uiso 0.710(8) 1 calc R U P A 1
H4B H 0.360712 0.876796 0.299230 0.050 Uiso 0.710(8) 1 calc R U P A 1
C5 C 0.5154(5) 0.8646(4) 0.3402(4) 0.0299(15) Uani 0.710(8) 1 d D . P A 1
H5 H 0.533867 0.919269 0.384133 0.036 Uiso 0.710(8) 1 calc R U P A 1
C6 C 0.5961(6) 0.8355(5) 0.2702(6) 0.037(2) Uani 0.710(8) 1 d D . P A 1
H6A H 0.607981 0.884909 0.220953 0.045 Uiso 0.710(8) 1 calc R U P A 1
H6B H 0.660605 0.816469 0.304248 0.045 Uiso 0.710(8) 1 calc R U P A 1
C2A C 0.4468(11) 0.8656(8) 0.3441(8) 0.021(3) Uani 0.290(8) 1 d D . P A 2
H2A H 0.411581 0.910880 0.386664 0.025 Uiso 0.290(8) 1 calc R U P A 2
C3A C 0.5446(11) 0.8998(10) 0.2996(11) 0.036(4) Uani 0.290(8) 1 d D . P A 2
H3AA H 0.601135 0.903908 0.349469 0.044 Uiso 0.290(8) 1 calc R U P A 2
H3AB H 0.535124 0.962583 0.267769 0.044 Uiso 0.290(8) 1 calc R U P A 2
C4A C 0.5631(13) 0.8202(13) 0.2243(13) 0.045(6) Uani 0.290(8) 1 d D . P A 2
H4AA H 0.567711 0.847159 0.158387 0.054 Uiso 0.290(8) 1 calc R U P A 2
H4AB H 0.625705 0.784551 0.242109 0.054 Uiso 0.290(8) 1 calc R U P A 2
C5A C 0.4702(13) 0.7561(9) 0.2293(11) 0.031(4) Uani 0.290(8) 1 d D . P A 2
H5A H 0.455087 0.715448 0.170743 0.037 Uiso 0.290(8) 1 calc R U P A 2
C6A C 0.3889(10) 0.8307(11) 0.2497(10) 0.032(4) Uani 0.290(8) 1 d D . P A 2
H6AA H 0.322587 0.802096 0.261497 0.038 Uiso 0.290(8) 1 calc R U P A 2
H6AB H 0.381564 0.880560 0.199059 0.038 Uiso 0.290(8) 1 calc R U P A 2
C7 C 0.4915(4) 0.7695(3) 0.3921(3) 0.0377(11) Uani 1 1 d . . . . .
C8 C 0.5621(8) 0.7705(7) 0.5959(8) 0.041(3) Uani 0.7084(13) 1 d D . P A 1
C9 C 0.6596(6) 0.7206(8) 0.5657(9) 0.105(5) Uani 0.7084(13) 1 d D . P A 1
H9A H 0.655991 0.652505 0.580653 0.157 Uiso 0.7084(13) 1 calc R U P A 1
H9B H 0.718111 0.748695 0.601476 0.157 Uiso 0.7084(13) 1 calc R U P A 1
H9C H 0.666240 0.729025 0.495829 0.157 Uiso 0.7084(13) 1 calc R U P A 1
C10A C 0.570(2) 0.8853(19) 0.6266(14) 0.035(5) Uani 0.2916(13) 1 d . U P A 2
H10A H 0.563209 0.928831 0.571095 0.053 Uiso 0.2916(13) 1 calc R U P A 2
H10B H 0.624925 0.906822 0.671609 0.053 Uiso 0.2916(13) 1 calc R U P A 2
H10C H 0.506685 0.884632 0.660065 0.053 Uiso 0.2916(13) 1 calc R U P A 2
C11 C 0.5411(10) 0.7415(10) 0.6975(6) 0.119(5) Uani 0.7084(13) 1 d D . P A 1
H11A H 0.474358 0.764752 0.713047 0.179 Uiso 0.7084(13) 1 calc R U P A 1
H11B H 0.592429 0.768851 0.743092 0.179 Uiso 0.7084(13) 1 calc R U P A 1
H11C H 0.542706 0.671885 0.702558 0.179 Uiso 0.7084(13) 1 calc R U P A 1
C8A C 0.5911(15) 0.7919(16) 0.5934(16) 0.029(4) Uani 0.2916(13) 1 d D U P A 2
C9A C 0.6818(13) 0.7860(13) 0.5313(13) 0.046(4) Uani 0.2916(13) 1 d D U P A 2
H9AA H 0.686349 0.721790 0.504153 0.069 Uiso 0.2916(13) 1 calc R U P A 2
H9AB H 0.743319 0.799995 0.571464 0.069 Uiso 0.2916(13) 1 calc R U P A 2
H9AC H 0.674352 0.832478 0.478423 0.069 Uiso 0.2916(13) 1 calc R U P A 2
C10 C 0.5807(11) 0.8811(9) 0.5855(8) 0.074(4) Uani 0.7084(13) 1 d . . P A 1
H10D H 0.588081 0.896808 0.517093 0.111 Uiso 0.7084(13) 1 calc R U P A 1
H10E H 0.642209 0.899003 0.623710 0.111 Uiso 0.7084(13) 1 calc R U P A 1
H10F H 0.523174 0.916014 0.609333 0.111 Uiso 0.7084(13) 1 calc R U P A 1
C11A C 0.6166(14) 0.7395(18) 0.6857(13) 0.055(5) Uani 0.2916(13) 1 d D U P A 2
H11D H 0.581682 0.769008 0.738697 0.083 Uiso 0.2916(13) 1 calc R U P A 2
H11E H 0.689567 0.742034 0.700520 0.083 Uiso 0.2916(13) 1 calc R U P A 2
H11F H 0.595254 0.672902 0.678489 0.083 Uiso 0.2916(13) 1 calc R U P A 2
C12 C 0.3338(6) 0.7741(5) 0.5317(6) 0.0386(18) Uani 0.7084(13) 1 d D . P A 1
C13 C 0.3292(9) 0.8820(6) 0.5397(8) 0.052(3) Uani 0.7084(13) 1 d D . P A 1
H13A H 0.373374 0.903129 0.594880 0.078 Uiso 0.7084(13) 1 calc R U P A 1
H13B H 0.259763 0.901703 0.549585 0.078 Uiso 0.7084(13) 1 calc R U P A 1
H13C H 0.351525 0.910716 0.479867 0.078 Uiso 0.7084(13) 1 calc R U P A 1
C14 C 0.2982(8) 0.7245(7) 0.6204(8) 0.090(4) Uani 0.7084(13) 1 d D . P A 1
H14A H 0.326210 0.659926 0.624047 0.135 Uiso 0.7084(13) 1 calc R U P A 1
H14B H 0.224419 0.721083 0.616215 0.135 Uiso 0.7084(13) 1 calc R U P A 1
H14C H 0.320915 0.760181 0.678670 0.135 Uiso 0.7084(13) 1 calc R U P A 1
C15 C 0.2666(6) 0.7419(5) 0.4425(8) 0.067(2) Uani 0.7084(13) 1 d D . P A 1
H15A H 0.287065 0.775520 0.384596 0.101 Uiso 0.7084(13) 1 calc R U P A 1
H15B H 0.195963 0.756538 0.453155 0.101 Uiso 0.7084(13) 1 calc R U P A 1
H15C H 0.274195 0.673102 0.433228 0.101 Uiso 0.7084(13) 1 calc R U P A 1
C12A C 0.3611(14) 0.7514(11) 0.5706(15) 0.044(6) Uani 0.2916(13) 1 d D . P A 2
C13A C 0.318(2) 0.8531(13) 0.564(2) 0.070(10) Uani 0.2916(13) 1 d D . P A 2
H13D H 0.356542 0.894459 0.609977 0.105 Uiso 0.2916(13) 1 calc R U P A 2
H13E H 0.247088 0.852086 0.581069 0.105 Uiso 0.2916(13) 1 calc R U P A 2
H13F H 0.322274 0.877461 0.498232 0.105 Uiso 0.2916(13) 1 calc R U P A 2
C14A C 0.3611(18) 0.7206(18) 0.6761(16) 0.080(8) Uani 0.2916(13) 1 d D . P A 2
H14D H 0.397488 0.660131 0.684521 0.120 Uiso 0.2916(13) 1 calc R U P A 2
H14E H 0.291478 0.712294 0.694534 0.120 Uiso 0.2916(13) 1 calc R U P A 2
H14F H 0.394398 0.769318 0.717438 0.120 Uiso 0.2916(13) 1 calc R U P A 2
C15A C 0.2863(17) 0.6858(17) 0.511(2) 0.123(14) Uani 0.2916(13) 1 d D . P A 2
H15D H 0.263314 0.718025 0.450750 0.184 Uiso 0.2916(13) 1 calc R U P A 2
H15E H 0.228222 0.671670 0.549271 0.184 Uiso 0.2916(13) 1 calc R U P A 2
H15F H 0.320336 0.626239 0.495379 0.184 Uiso 0.2916(13) 1 calc R U P A 2
C16 C 0.5154(3) 0.5441(2) 0.2563(3) 0.0276(9) Uani 1 1 d . . . . .
C17 C 0.4336(4) 0.5037(3) 0.2027(4) 0.0424(11) Uani 1 1 d . . . . .
C18 C 0.4524(5) 0.4411(3) 0.1284(3) 0.0567(15) Uani 1 1 d . . . . .
H18 H 0.396680 0.414557 0.091515 0.068 Uiso 1 1 calc R U . . .
C19 C 0.5476(5) 0.4157(3) 0.1059(3) 0.0537(15) Uani 1 1 d . . . . .
C20 C 0.6271(4) 0.4551(3) 0.1598(3) 0.0450(12) Uani 1 1 d . . . . .
H20 H 0.693877 0.438538 0.145176 0.054 Uiso 1 1 calc R U . . .
C21 C 0.6131(3) 0.5183(3) 0.2349(3) 0.0322(10) Uani 1 1 d . . . . .
C22 C 0.3270(4) 0.5299(4) 0.2250(6) 0.081(2) Uani 1 1 d . . . . .
H22A H 0.315925 0.514458 0.292808 0.121 Uiso 1 1 calc R U . . .
H22B H 0.279254 0.493988 0.182269 0.121 Uiso 1 1 calc R U . . .
H22C H 0.316582 0.598286 0.214272 0.121 Uiso 1 1 calc R U . . .
C23 C 0.5625(6) 0.3457(4) 0.0240(4) 0.098(3) Uani 1 1 d . . . . .
H23A H 0.533244 0.284071 0.040092 0.147 Uiso 1 1 calc R U . . .
H23B H 0.634787 0.337954 0.015362 0.147 Uiso 1 1 calc R U . . .
H23C H 0.529229 0.370043 -0.036169 0.147 Uiso 1 1 calc R U . . .
C24 C 0.7010(3) 0.5584(4) 0.2959(4) 0.0494(12) Uani 1 1 d . . . . .
H24A H 0.709569 0.625837 0.280189 0.074 Uiso 1 1 calc R U . . .
H24B H 0.762480 0.523421 0.282251 0.074 Uiso 1 1 calc R U . . .
H24C H 0.688089 0.551853 0.364782 0.074 Uiso 1 1 calc R U . . .
C25 C 0.8973(4) 0.5005(4) 0.5056(4) 0.0538(13) Uani 1 1 d . . . . .
D25 D 0.826110 0.500881 0.509459 0.065 Uiso 1 1 calc R U . . .
C26 C 0.9426(4) 0.5632(4) 0.4438(4) 0.0545(12) Uani 1 1 d . . . . .
D26 D 0.902791 0.606695 0.405239 0.065 Uiso 1 1 calc R U . . .
C27 C 1.0450(4) 0.5618(4) 0.4388(3) 0.0555(13) Uani 1 1 d . . . . .
D27 D 1.076434 0.604462 0.396386 0.067 Uiso 1 1 calc R U . . .
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'
D D 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'
P P 0.1023 0.0942 '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
Ga1 Ga1 P1 116.95(11) 3_666 . ?
N1 Ga1 Ga1 113.13(10) . 3_666 ?
N1 Ga1 P1 82.66(15) . . ?
Ga1A Ga1A P1A 119.0(3) 3_666 . ?
N1 Ga1A Ga1A 107.79(13) . 3_666 ?
N1 Ga1A P1A 82.9(4) . . ?
C7 P1 Ga1 94.6(3) . . ?
C7 P1 C8 108.1(4) . . ?
C7 P1 C12 108.2(4) . . ?
C8 P1 Ga1 122.4(4) . . ?
C8 P1 C12 114.1(5) . . ?
C12 P1 Ga1 107.1(3) . . ?
C7 P1A Ga1A 93.4(7) . . ?
C7 P1A C8A 112.4(10) . . ?
C7 P1A C12A 112.7(8) . . ?
C8A P1A Ga1A 109.0(8) . . ?
C8A P1A C12A 107.9(11) . . ?
C12A P1A Ga1A 120.9(8) . . ?
C1 N1 Ga1 117.8(3) . . ?
C1 N1 Ga1A 109.8(3) . . ?
C1 N1 C16 120.9(3) . . ?
C16 N1 Ga1 120.8(2) . . ?
C16 N1 Ga1A 118.9(2) . . ?
N1 C1 C2 124.5(4) . . ?
N1 C1 C5A 125.0(5) . . ?
N1 C1 C7 126.8(4) . . ?
C7 C1 C2 108.6(3) . . ?
C7 C1 C5A 101.0(5) . . ?
C1 C2 H2 116.7 . . ?
C3 C2 C1 102.2(5) . . ?
C3 C2 H2 116.7 . . ?
C6 C2 C1 101.4(4) . . ?
C6 C2 H2 116.7 . . ?
C6 C2 C3 100.6(5) . . ?
C2 C3 H3A 111.0 . . ?
C2 C3 H3B 111.0 . . ?
C2 C3 C4 103.6(5) . . ?
H3A C3 H3B 109.0 . . ?
C4 C3 H3A 111.0 . . ?
C4 C3 H3B 111.0 . . ?
C3 C4 H4A 111.3 . . ?
C3 C4 H4B 111.3 . . ?
H4A C4 H4B 109.2 . . ?
C5 C4 C3 102.4(5) . . ?
C5 C4 H4A 111.3 . . ?
C5 C4 H4B 111.3 . . ?
C4 C5 H5 115.4 . . ?
C4 C5 C6 100.1(5) . . ?
C4 C5 C7 105.3(5) . . ?
C6 C5 H5 115.4 . . ?
C6 C5 C7 103.3(5) . . ?
C7 C5 H5 115.4 . . ?
C2 C6 C5 94.1(5) . . ?
C2 C6 H6A 112.9 . . ?
C2 C6 H6B 112.9 . . ?
C5 C6 H6A 112.9 . . ?
C5 C6 H6B 112.9 . . ?
H6A C6 H6B 110.3 . . ?
C3A C2A H2A 117.9 . . ?
C3A C2A C6A 98.8(9) . . ?
C3A C2A C7 97.2(10) . . ?
C6A C2A H2A 117.9 . . ?
C6A C2A C7 103.6(8) . . ?
C7 C2A H2A 117.9 . . ?
C2A C3A H3AA 111.4 . . ?
C2A C3A H3AB 111.4 . . ?
C2A C3A C4A 102.1(10) . . ?
H3AA C3A H3AB 109.2 . . ?
C4A C3A H3AA 111.4 . . ?
C4A C3A H3AB 111.4 . . ?
C3A C4A H4AA 111.0 . . ?
C3A C4A H4AB 111.0 . . ?
H4AA C4A H4AB 109.0 . . ?
C5A C4A C3A 103.6(10) . . ?
C5A C4A H4AA 111.0 . . ?
C5A C4A H4AB 111.0 . . ?
C1 C5A H5A 115.1 . . ?
C4A C5A C1 97.6(12) . . ?
C4A C5A H5A 115.1 . . ?
C4A C5A C6A 100.5(10) . . ?
C6A C5A C1 111.2(10) . . ?
C6A C5A H5A 115.1 . . ?
C2A C6A H6AA 113.1 . . ?
C2A C6A H6AB 113.1 . . ?
C5A C6A C2A 92.8(9) . . ?
C5A C6A H6AA 113.1 . . ?
C5A C6A H6AB 113.1 . . ?
H6AA C6A H6AB 110.5 . . ?
C1 C7 P1 116.9(3) . . ?
C1 C7 P1A 117.2(6) . . ?
C1 C7 C5 104.0(4) . . ?
C1 C7 C2A 111.0(5) . . ?
C5 C7 P1 139.0(4) . . ?
C2A C7 P1A 129.1(7) . . ?
C9 C8 P1 105.3(7) . . ?
C9 C8 C10 106.5(9) . . ?
C11 C8 P1 111.6(7) . . ?
C11 C8 C9 109.3(9) . . ?
C11 C8 C10 112.9(9) . . ?
C10 C8 P1 110.8(7) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C8A C10A H10A 109.5 . . ?
C8A C10A H10B 109.5 . . ?
C8A C10A H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10A C8A P1A 117.5(17) . . ?
C10A C8A C9A 114.2(18) . . ?
C10A C8A C11A 103(2) . . ?
C9A C8A P1A 101.6(15) . . ?
C11A C8A P1A 113.2(16) . . ?
C11A C8A C9A 107.7(15) . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8 C10 H10D 109.5 . . ?
C8 C10 H10E 109.5 . . ?
C8 C10 H10F 109.5 . . ?
H10D C10 H10E 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
C8A C11A H11D 109.5 . . ?
C8A C11A H11E 109.5 . . ?
C8A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C13 C12 P1 112.8(7) . . ?
C13 C12 C15 109.0(8) . . ?
C14 C12 P1 109.0(6) . . ?
C14 C12 C13 112.7(7) . . ?
C14 C12 C15 108.5(7) . . ?
C15 C12 P1 104.5(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13A C12A P1A 116.5(16) . . ?
C13A C12A C15A 107.2(16) . . ?
C14A C12A P1A 113.0(13) . . ?
C14A C12A C13A 107.3(15) . . ?
C14A C12A C15A 107.6(16) . . ?
C15A C12A P1A 104.7(14) . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C12A C14A H14D 109.5 . . ?
C12A C14A H14E 109.5 . . ?
C12A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C12A C15A H15D 109.5 . . ?
C12A C15A H15E 109.5 . . ?
C12A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C17 C16 N1 119.6(4) . . ?
C21 C16 N1 121.2(4) . . ?
C21 C16 C17 119.1(4) . . ?
C16 C17 C22 120.1(5) . . ?
C18 C17 C16 118.8(5) . . ?
C18 C17 C22 121.1(5) . . ?
C17 C18 H18 118.6 . . ?
C19 C18 C17 122.9(5) . . ?
C19 C18 H18 118.6 . . ?
C18 C19 C20 117.6(4) . . ?
C18 C19 C23 120.0(6) . . ?
C20 C19 C23 122.4(6) . . ?
C19 C20 H20 118.9 . . ?
C19 C20 C21 122.1(5) . . ?
C21 C20 H20 118.9 . . ?
C16 C21 C24 119.0(4) . . ?
C20 C21 C16 119.4(4) . . ?
C20 C21 C24 121.6(4) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 D25 119.9 . . ?
C27 C25 D25 119.9 3_766 . ?
C27 C25 C26 120.1(5) 3_766 . ?
C25 C26 D26 120.3 . . ?
C27 C26 C25 119.4(5) . . ?
C27 C26 D26 120.3 . . ?
C25 C27 D27 119.7 3_766 . ?
C26 C27 C25 120.5(5) . 3_766 ?
C26 C27 D27 119.7 . . ?
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 Ga1 2.4796(12) 3_666 ?
Ga1 P1 2.513(6) . ?
Ga1 N1 2.002(3) . ?
Ga1A Ga1A 2.468(3) 3_666 ?
Ga1A P1A 2.472(16) . ?
Ga1A N1 2.096(3) . ?
P1 C7 1.749(7) . ?
P1 C8 1.847(11) . ?
P1 C12 1.862(8) . ?
P1A C7 1.760(16) . ?
P1A C8A 1.88(3) . ?
P1A C12A 1.96(2) . ?
N1 C1 1.335(4) . ?
N1 C16 1.418(4) . ?
C1 C2 1.548(7) . ?
C1 C5A 1.547(16) . ?
C1 C7 1.374(5) . ?
C2 H2 1.0000 . ?
C2 C3 1.543(8) . ?
C2 C6 1.528(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.548(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.536(9) . ?
C5 H5 1.0000 . ?
C5 C6 1.538(8) . ?
C5 C7 1.556(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C2A H2A 1.0000 . ?
C2A C3A 1.545(16) . ?
C2A C6A 1.553(15) . ?
C2A C7 1.602(13) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.556(17) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.532(18) . ?
C5A H5A 1.0000 . ?
C5A C6A 1.543(16) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C8 C9 1.550(11) . ?
C8 C11 1.501(11) . ?
C8 C10 1.580(15) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C10A C8A 1.42(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C8A C9A 1.520(18) . ?
C8A C11A 1.49(2) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10 H10D 0.9800 . ?
C10 H10E 0.9800 . ?
C10 H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12 C13 1.521(9) . ?
C12 C14 1.508(11) . ?
C12 C15 1.546(11) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C12A C13A 1.540(18) . ?
C12A C14A 1.52(2) . ?
C12A C15A 1.556(19) . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16 C17 1.400(6) . ?
C16 C21 1.395(5) . ?
C17 C18 1.383(7) . ?
C17 C22 1.512(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.368(7) . ?
C19 C20 1.373(7) . ?
C19 C23 1.518(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(6) . ?
C21 C24 1.509(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 D25 0.9500 . ?
C25 C26 1.387(7) . ?
C25 C27 1.370(7) 3_766 ?
C26 D26 0.9500 . ?
C26 C27 1.366(6) . ?
C27 D27 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 P1 C7 C1 -6.2(4) . . . . ?
Ga1 P1 C7 C5 178.4(6) . . . . ?
Ga1 P1 C8 C9 44.8(8) . . . . ?
Ga1 P1 C8 C11 -73.7(9) . . . . ?
Ga1 P1 C8 C10 159.5(6) . . . . ?
Ga1 P1 C12 C13 -166.5(6) . . . . ?
Ga1 P1 C12 C14 67.6(7) . . . . ?
Ga1 P1 C12 C15 -48.2(6) . . . . ?
Ga1 N1 C1 C2 -174.4(4) . . . . ?
Ga1 N1 C1 C7 10.1(7) . . . . ?
Ga1 N1 C16 C17 70.5(4) . . . . ?
Ga1 N1 C16 C21 -106.6(4) . . . . ?
Ga1A P1A C7 C1 10.3(5) . . . . ?
Ga1A P1A C7 C2A 169.7(7) . . . . ?
Ga1A P1A C8A C10A -177.7(16) . . . . ?
Ga1A P1A C8A C9A 57.0(15) . . . . ?
Ga1A P1A C8A C11A -58.2(17) . . . . ?
Ga1A N1 C1 C5A -178.2(8) . . . . ?
Ga1A N1 C1 C7 -33.7(6) . . . . ?
Ga1A N1 C16 C17 117.7(4) . . . . ?
Ga1A N1 C16 C21 -59.4(4) . . . . ?
N1 C1 C2 C3 112.6(5) . . . . ?
N1 C1 C2 C6 -143.8(5) . . . . ?
N1 C1 C5A C4A -134.6(8) . . . . ?
N1 C1 C5A C6A 121.0(9) . . . . ?
N1 C1 C7 P1 -0.8(7) . . . . ?
N1 C1 C7 P1A 13.7(8) . . . . ?
N1 C1 C7 C5 176.1(5) . . . . ?
N1 C1 C7 C2A -149.3(7) . . . . ?
N1 C16 C17 C18 -178.7(4) . . . . ?
N1 C16 C17 C22 2.4(6) . . . . ?
N1 C16 C21 C20 178.6(4) . . . . ?
N1 C16 C21 C24 0.0(5) . . . . ?
C1 N1 C16 C17 -100.8(5) . . . . ?
C1 N1 C16 C21 82.1(5) . . . . ?
C1 C2 C3 C4 70.6(5) . . . . ?
C1 C2 C6 C5 -48.4(6) . . . . ?
C1 C5A C6A C2A 44.3(12) . . . . ?
C2 C1 C7 P1 -176.9(4) . . . . ?
C2 C1 C7 C5 0.0(6) . . . . ?
C2 C3 C4 C5 -3.2(7) . . . . ?
C3 C2 C6 C5 56.5(6) . . . . ?
C3 C4 C5 C6 38.8(6) . . . . ?
C3 C4 C5 C7 -68.1(6) . . . . ?
C4 C5 C6 C2 -58.9(6) . . . . ?
C4 C5 C7 P1 -112.0(6) . . . . ?
C4 C5 C7 C1 72.2(5) . . . . ?
C6 C2 C3 C4 -33.7(6) . . . . ?
C6 C5 C7 P1 143.4(6) . . . . ?
C6 C5 C7 C1 -32.4(6) . . . . ?
C2A C3A C4A C5A 4.4(16) . . . . ?
C3A C2A C6A C5A 60.7(11) . . . . ?
C3A C2A C7 P1A 124.9(8) . . . . ?
C3A C2A C7 C1 -74.7(8) . . . . ?
C3A C4A C5A C1 -79.3(13) . . . . ?
C3A C4A C5A C6A 34.1(15) . . . . ?
C4A C5A C6A C2A -58.2(13) . . . . ?
C5A C1 C7 P1A 164.7(7) . . . . ?
C5A C1 C7 C2A 1.7(10) . . . . ?
C6A C2A C3A C4A -41.0(13) . . . . ?
C6A C2A C7 P1A -134.2(9) . . . . ?
C6A C2A C7 C1 26.2(11) . . . . ?
C7 P1 C8 C9 -63.1(8) . . . . ?
C7 P1 C8 C11 178.4(8) . . . . ?
C7 P1 C8 C10 51.7(8) . . . . ?
C7 P1 C12 C13 -65.6(8) . . . . ?
C7 P1 C12 C14 168.5(6) . . . . ?
C7 P1 C12 C15 52.7(6) . . . . ?
C7 P1A C8A C10A 80.2(19) . . . . ?
C7 P1A C8A C9A -45.1(16) . . . . ?
C7 P1A C8A C11A -160.3(14) . . . . ?
C7 C1 C2 C3 -71.3(5) . . . . ?
C7 C1 C2 C6 32.4(6) . . . . ?
C7 C1 C5A C4A 73.7(10) . . . . ?
C7 C1 C5A C6A -30.7(11) . . . . ?
C7 C5 C6 C2 49.6(6) . . . . ?
C7 C2A C3A C4A 64.1(12) . . . . ?
C7 C2A C6A C5A -38.9(11) . . . . ?
C8 P1 C7 C1 120.1(5) . . . . ?
C8 P1 C7 C5 -55.3(8) . . . . ?
C8 P1 C12 C13 54.8(9) . . . . ?
C8 P1 C12 C14 -71.1(8) . . . . ?
C8 P1 C12 C15 173.1(6) . . . . ?
C8A P1A C7 C1 122.4(10) . . . . ?
C8A P1A C7 C2A -78.2(12) . . . . ?
C12 P1 C7 C1 -115.9(5) . . . . ?
C12 P1 C7 C5 68.7(7) . . . . ?
C12 P1 C8 C9 176.5(7) . . . . ?
C12 P1 C8 C11 58.0(9) . . . . ?
C12 P1 C8 C10 -68.8(9) . . . . ?
C12A P1A C7 C1 -115.4(9) . . . . ?
C12A P1A C7 C2A 44.1(13) . . . . ?
C12A P1A C8A C10A -45(2) . . . . ?
C12A P1A C8A C9A -170.0(13) . . . . ?
C12A P1A C8A C11A 74.8(17) . . . . ?
C16 N1 C1 C2 -2.8(7) . . . . ?
C16 N1 C1 C5A 37.2(10) . . . . ?
C16 N1 C1 C7 -178.3(4) . . . . ?
C16 C17 C18 C19 1.0(7) . . . . ?
C17 C16 C21 C20 1.5(6) . . . . ?
C17 C16 C21 C24 -177.1(4) . . . . ?
C17 C18 C19 C20 -0.3(7) . . . . ?
C17 C18 C19 C23 179.4(4) . . . . ?
C18 C19 C20 C21 0.2(7) . . . . ?
C19 C20 C21 C16 -0.8(6) . . . . ?
C19 C20 C21 C24 177.8(4) . . . . ?
C21 C16 C17 C18 -1.6(6) . . . . ?
C21 C16 C17 C22 179.5(4) . . . . ?
C22 C17 C18 C19 179.9(4) . . . . ?
C23 C19 C20 C21 -179.5(4) . . . . ?
C25 C26 C27 C25 -0.2(8) . . . 3_766 ?
C27 C25 C26 C27 0.2(8) 3_766 . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5662(11)
2 0.4338(11)
