#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:34:17 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290976 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/52/7715242.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_7715242
loop_
_publ_author_name
'Helling, Christoph'
'Döhler, Lotta'
'Kysliak, Oleksandr'
'Görls, Helmar'
'Liebing, Phil'
'Wölper, Christoph'
'Kretschmer, Robert'
'Schulz, Stephan'
_publ_section_title
;
 Metal-metal cooperativity boosts Lewis basicity and reduction properties
 of the bis(gallanediyl) CyL₂Ga₂.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4922
_journal_page_last               4929
_journal_paper_doi               10.1039/d4dt00172a
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C38 H65 Ga N4 O2'
_chemical_formula_sum            'C38 H65 Ga N4 O2'
_chemical_formula_weight         679.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-11-12
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2022-01-04 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.583(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.896(3)
_cell_length_b                   11.1691(13)
_cell_length_c                   16.8820(19)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    120
_cell_measurement_theta_max      32.27
_cell_measurement_theta_min      2.27
_cell_volume                     3734.7(8)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'SAINT V8.40B (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Diamond 4 (Brandenburg, 1997)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120
_diffrn_detector                 'Bruker APEX II'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker-Nonius Kappa-CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0898
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26209
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         2.045
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.746591
_exptl_absorpt_correction_T_min  0.435768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 60469 reflections, Rint = 0.0782
 (19222 with I > 3sig(I), Rint = 0.0670)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_description       prism
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         4.223
_refine_diff_density_min         -1.558
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details
;
 Flack x determined using 4140 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.313(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         26209
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0810
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1542P)²+4.6867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2017
_refine_ls_wR_factor_ref         0.2049
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                25273
_reflns_number_total             26209
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00172a2.cif
_cod_data_source_block           bn00066_tw4
_cod_depositor_comments
'Adding full bibliography for 7715237--7715242.cif.'
_cod_original_cell_volume        3734.6(8)
_cod_database_code               7715242
_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   0.913
_shelx_estimated_absorpt_t_min   0.717
_olex2_refinement_description
;
1. 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
2. Shared sites
{C18A, C18B}
{C19A, C19B}
3. Restrained distances
 C18A-C20A \\sim C18A-C20B
 with sigma of 0.005
4. Uiso/Uaniso restraints and constraints
C16A \\sim C17A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C16B \\sim C17B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C20A \\sim C20B: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
Uanis(C15B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C20A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C20B) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(C18A) = Uanis(C18B)
Uanis(C19A) = Uanis(C19B)
5. Others
 Sof(C15B)=Sof(H15B)=Sof(C16B)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17B)=
 Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17A)=
 Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
 Sof(C20B)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C18B)=Sof(H18B)=Sof(C19B)=
 Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(2)
 Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C18A)=Sof(H18A)=Sof(C19A)=
 Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C15A(H15A), C18A(H18A), C15B(H15B), C18B(H18B)
6.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B),
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B)
6.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C12(H12), C13(H13)
6.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C),
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C20A(H20A,H20B,H20C),
 C16A(H16A,H16B,H16C), C17A(H17A,H17B,H17C), C19A(H19A,H19B,H19C), C20B(H20D,
 H20E,H20F), C16B(H16D,H16E,H16F), C17B(H17D,H17E,H17F), C19B(H19D,H19E,H19F)
;
_olex2_date_sample_data_collection 2021-11-11
_olex2_date_sample_submission    2021-11-01
_olex2_submission_original_sample_id OK-G140
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-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 0.48792(5) 0.52166(7) 0.29877(4) 0.01434(18) Uani 1 1 d . . . . .
O1 O 0.5791(4) 0.5474(5) 0.3184(3) 0.0188(14) Uani 1 1 d . . . . .
O2 O 0.4273(4) 0.5840(5) 0.2039(4) 0.0178(13) Uani 1 1 d . . . . .
N1 N 0.4644(5) 0.5421(6) 0.4016(4) 0.0199(17) Uani 1 1 d . . . . .
N2 N 0.4757(4) 0.3455(6) 0.2911(4) 0.0169(14) Uani 1 1 d . . . . .
N3 N 0.6041(4) 0.6328(6) 0.2688(4) 0.0154(14) Uani 1 1 d . . . . .
N4 N 0.3846(5) 0.6854(6) 0.2080(4) 0.0175(14) Uani 1 1 d . . . . .
C1 C 0.4901(5) 0.6532(8) 0.4510(5) 0.0209(19) Uani 1 1 d . . . . .
H1 H 0.532521 0.674117 0.438736 0.025 Uiso 1 1 calc R U . . .
C2 C 0.4433(7) 0.7618(8) 0.4215(5) 0.0243(19) Uani 1 1 d . . . . .
H2A H 0.425070 0.762493 0.359698 0.029 Uiso 1 1 calc R U . . .
H2B H 0.404799 0.756248 0.443605 0.029 Uiso 1 1 calc R U . . .
C3 C 0.4826(7) 0.8765(8) 0.4524(6) 0.030(2) Uani 1 1 d . . . . .
H3A H 0.451369 0.945562 0.436922 0.036 Uiso 1 1 calc R U . . .
H3B H 0.517169 0.886457 0.424182 0.036 Uiso 1 1 calc R U . . .
C4 C 0.3785(6) 0.5044(12) 0.4718(5) 0.032(3) Uani 1 1 d . . . . .
H4A H 0.408570 0.506985 0.529734 0.047 Uiso 1 1 calc R U . . .
H4B H 0.342729 0.445342 0.466942 0.047 Uiso 1 1 calc R U . . .
H4C H 0.358260 0.583466 0.455651 0.047 Uiso 1 1 calc R U . . .
C5 C 0.4182(5) 0.4695(8) 0.4152(5) 0.0216(19) Uani 1 1 d . . . . .
C6 C 0.4038(5) 0.3565(8) 0.3787(5) 0.0228(19) Uani 1 1 d . . . . .
H6 H 0.368078 0.314833 0.390151 0.027 Uiso 1 1 calc R U . . .
C7 C 0.4343(5) 0.2951(8) 0.3275(6) 0.0214(19) Uani 1 1 d . . . . .
C8 C 0.4183(7) 0.1620(8) 0.3158(8) 0.036(3) Uani 1 1 d . . . . .
H8A H 0.415502 0.138244 0.258891 0.054 Uiso 1 1 calc R U . . .
H8B H 0.375016 0.146028 0.324796 0.054 Uiso 1 1 calc R U . . .
H8C H 0.454031 0.116087 0.356112 0.054 Uiso 1 1 calc R U . . .
C9 C 0.5066(6) 0.2668(7) 0.2452(6) 0.022(2) Uani 1 1 d . . . . .
C10 C 0.5694(6) 0.2124(7) 0.2878(8) 0.033(2) Uani 1 1 d . . . . .
C11 C 0.5964(7) 0.1325(9) 0.2434(10) 0.044(3) Uani 1 1 d . . . . .
H11 H 0.638204 0.094108 0.270665 0.053 Uiso 1 1 calc R U . . .
C12 C 0.5620(8) 0.1078(10) 0.1579(9) 0.045(4) Uani 1 1 d . . . . .
H12 H 0.580366 0.052583 0.128245 0.054 Uiso 1 1 calc R U . . .
C13 C 0.5023(7) 0.1641(8) 0.1187(7) 0.035(3) Uani 1 1 d . . . . .
H13 H 0.480072 0.148121 0.061180 0.042 Uiso 1 1 calc R U . . .
C14 C 0.4729(6) 0.2442(8) 0.1602(6) 0.024(2) Uani 1 1 d . . . . .
C21 C 0.6165(5) 0.5674(8) 0.1980(5) 0.0178(18) Uani 1 1 d . . . . .
C22 C 0.6466(6) 0.6574(8) 0.1506(6) 0.025(2) Uani 1 1 d . . . . .
H22A H 0.657943 0.614692 0.105388 0.030 Uiso 1 1 calc R U . . .
H22B H 0.612115 0.718529 0.124234 0.030 Uiso 1 1 calc R U . . .
C23 C 0.7097(7) 0.7199(10) 0.2063(7) 0.033(2) Uani 1 1 d . . . . .
H23A H 0.746458 0.660947 0.228441 0.040 Uiso 1 1 calc R U . . .
H23B H 0.725140 0.780708 0.173715 0.040 Uiso 1 1 calc R U . . .
C24 C 0.6924(7) 0.7795(9) 0.2779(7) 0.036(3) Uani 1 1 d . . . . .
H24A H 0.658823 0.843507 0.254841 0.043 Uiso 1 1 calc R U . . .
H24B H 0.733583 0.817696 0.315652 0.043 Uiso 1 1 calc R U . . .
C25 C 0.6639(6) 0.6930(8) 0.3290(6) 0.025(2) Uani 1 1 d . . . . .
C26 C 0.6601(6) 0.4536(8) 0.2212(6) 0.025(2) Uani 1 1 d . . . . .
H26A H 0.707808 0.476015 0.243480 0.038 Uiso 1 1 calc R U . . .
H26B H 0.652845 0.403802 0.171348 0.038 Uiso 1 1 calc R U . . .
H26C H 0.647223 0.408548 0.263644 0.038 Uiso 1 1 calc R U . . .
C27 C 0.5481(5) 0.5294(10) 0.1376(5) 0.0226(17) Uani 1 1 d . . . . .
H27A H 0.530300 0.462390 0.161747 0.034 Uiso 1 1 calc R U . . .
H27B H 0.553495 0.504419 0.084453 0.034 Uiso 1 1 calc R U . . .
H27C H 0.516578 0.596899 0.127915 0.034 Uiso 1 1 calc R U . . .
C28 C 0.7190(7) 0.6086(11) 0.3834(7) 0.037(3) Uani 1 1 d . . . . .
H28A H 0.697683 0.541617 0.402874 0.055 Uiso 1 1 calc R U . . .
H28B H 0.748040 0.652865 0.431594 0.055 Uiso 1 1 calc R U . . .
H28C H 0.746268 0.577799 0.350178 0.055 Uiso 1 1 calc R U . . .
C29 C 0.6380(8) 0.7706(10) 0.3876(7) 0.032(3) Uani 1 1 d . . . . .
H29A H 0.599813 0.819156 0.354392 0.049 Uiso 1 1 calc R U . . .
H29B H 0.674339 0.823327 0.420305 0.049 Uiso 1 1 calc R U . . .
H29C H 0.623420 0.718816 0.425446 0.049 Uiso 1 1 calc R U . . .
C30 C 0.4055(6) 0.7889(7) 0.1643(6) 0.0206(19) Uani 1 1 d . . . . .
C31 C 0.3569(6) 0.8918(8) 0.1638(6) 0.027(2) Uani 1 1 d . . . . .
H31A H 0.364386 0.917781 0.222164 0.033 Uiso 1 1 calc R U . . .
H31B H 0.367778 0.960404 0.133222 0.033 Uiso 1 1 calc R U . . .
C32 C 0.2827(6) 0.8601(8) 0.1242(6) 0.029(2) Uani 1 1 d . . . . .
H32A H 0.273291 0.839350 0.064511 0.035 Uiso 1 1 calc R U . . .
H32B H 0.253907 0.928993 0.127752 0.035 Uiso 1 1 calc R U . . .
C33 C 0.2677(6) 0.7533(8) 0.1718(7) 0.028(2) Uani 1 1 d . . . . .
H33A H 0.219935 0.729522 0.145852 0.034 Uiso 1 1 calc R U . . .
H33B H 0.273734 0.777890 0.230028 0.034 Uiso 1 1 calc R U . . .
C34 C 0.3129(6) 0.6446(8) 0.1730(6) 0.0237(19) Uani 1 1 d . . . . .
C35 C 0.4758(6) 0.8255(8) 0.2173(6) 0.024(2) Uani 1 1 d . . . . .
H35A H 0.476460 0.839380 0.274887 0.035 Uiso 1 1 calc R U . . .
H35B H 0.488769 0.899251 0.194839 0.035 Uiso 1 1 calc R U . . .
H35C H 0.507806 0.761680 0.216604 0.035 Uiso 1 1 calc R U . . .
C36 C 0.4053(6) 0.7619(9) 0.0745(6) 0.027(2) Uani 1 1 d . . . . .
H36A H 0.414168 0.676501 0.069519 0.041 Uiso 1 1 calc R U . . .
H36B H 0.440455 0.809339 0.062248 0.041 Uiso 1 1 calc R U . . .
H36C H 0.361145 0.782572 0.034759 0.041 Uiso 1 1 calc R U . . .
C37 C 0.3016(6) 0.5542(8) 0.2358(7) 0.031(2) Uani 1 1 d . . . . .
H37A H 0.328080 0.481779 0.236028 0.046 Uiso 1 1 calc R U . . .
H37B H 0.253560 0.533474 0.219770 0.046 Uiso 1 1 calc R U . . .
H37C H 0.315864 0.589773 0.291839 0.046 Uiso 1 1 calc R U . . .
C38 C 0.2940(6) 0.5840(9) 0.0867(6) 0.031(2) Uani 1 1 d . . . . .
H38A H 0.287641 0.645276 0.043308 0.047 Uiso 1 1 calc R U . . .
H38B H 0.252029 0.538666 0.076859 0.047 Uiso 1 1 calc R U . . .
H38C H 0.330298 0.529535 0.084990 0.047 Uiso 1 1 calc R U . . .
C20A C 0.3496(14) 0.244(3) 0.117(2) 0.034(6) Uani 0.54(6) 1 d . U P A 1
H20A H 0.310059 0.296368 0.096854 0.052 Uiso 0.54(6) 1 calc R U P A 1
H20B H 0.356265 0.221046 0.174780 0.052 Uiso 0.54(6) 1 calc R U P A 1
H20C H 0.342478 0.172090 0.081732 0.052 Uiso 0.54(6) 1 calc R U P A 1
C15A C 0.6089(11) 0.2394(17) 0.3709(14) 0.027(4) Uani 0.693(18) 1 d . . P B 1
H15A H 0.599867 0.324470 0.382314 0.033 Uiso 0.693(18) 1 calc R U P B 1
C16A C 0.6866(11) 0.225(2) 0.3887(12) 0.045(5) Uani 0.693(18) 1 d . . P B 1
H16A H 0.710885 0.269394 0.439527 0.068 Uiso 0.693(18) 1 calc R U P B 1
H16B H 0.698953 0.257034 0.341422 0.068 Uiso 0.693(18) 1 calc R U P B 1
H16C H 0.698774 0.140231 0.396255 0.068 Uiso 0.693(18) 1 calc R U P B 1
C17A C 0.5878(12) 0.162(2) 0.4301(11) 0.037(4) Uani 0.693(18) 1 d . . P B 1
H17A H 0.587335 0.077934 0.412971 0.056 Uiso 0.693(18) 1 calc R U P B 1
H17B H 0.542472 0.185085 0.429775 0.056 Uiso 0.693(18) 1 calc R U P B 1
H17C H 0.619699 0.171552 0.486632 0.056 Uiso 0.693(18) 1 calc R U P B 1
C18A C 0.4069(6) 0.3051(8) 0.1119(6) 0.024(2) Uani 0.54(6) 1 d . . P A 1
H18A H 0.407277 0.379929 0.144585 0.028 Uiso 0.54(6) 1 calc R U P A 1
C19A C 0.4069(7) 0.3512(14) 0.0274(6) 0.048(3) Uani 0.54(6) 1 d . . P A 1
H19A H 0.400322 0.284077 -0.011816 0.072 Uiso 0.54(6) 1 calc R U P A 1
H19B H 0.450192 0.390118 0.033172 0.072 Uiso 0.54(6) 1 calc R U P A 1
H19C H 0.370202 0.409143 0.006152 0.072 Uiso 0.54(6) 1 calc R U P A 1
C20B C 0.3431(14) 0.212(2) 0.083(2) 0.024(6) Uani 0.46(6) 1 d . U P A 2
H20D H 0.302227 0.254656 0.051130 0.037 Uiso 0.46(6) 1 calc R U P A 2
H20E H 0.336258 0.175647 0.132815 0.037 Uiso 0.46(6) 1 calc R U P A 2
H20F H 0.352783 0.148309 0.048322 0.037 Uiso 0.46(6) 1 calc R U P A 2
C15B C 0.602(2) 0.228(4) 0.397(2) 0.017(9) Uani 0.307(18) 1 d . U P B 2
H15B H 0.572265 0.283155 0.416804 0.020 Uiso 0.307(18) 1 calc R U P B 2
C16B C 0.6742(17) 0.287(3) 0.4158(18) 0.016(6) Uani 0.307(18) 1 d . . P B 2
H16D H 0.692269 0.307766 0.475150 0.024 Uiso 0.307(18) 1 calc R U P B 2
H16E H 0.670571 0.359210 0.381858 0.024 Uiso 0.307(18) 1 calc R U P B 2
H16F H 0.704570 0.229614 0.401872 0.024 Uiso 0.307(18) 1 calc R U P B 2
C17B C 0.609(2) 0.111(3) 0.443(2) 0.024(8) Uani 0.307(18) 1 d . . P B 2
H17D H 0.642138 0.060206 0.428308 0.035 Uiso 0.307(18) 1 calc R U P B 2
H17E H 0.565459 0.069699 0.427278 0.035 Uiso 0.307(18) 1 calc R U P B 2
H17F H 0.624825 0.125223 0.503474 0.035 Uiso 0.307(18) 1 calc R U P B 2
C18B C 0.4069(6) 0.3051(8) 0.1119(6) 0.024(2) Uani 0.46(6) 1 d . . P A 2
H18B H 0.396907 0.371783 0.145731 0.028 Uiso 0.46(6) 1 calc R U P A 2
C19B C 0.4069(7) 0.3512(14) 0.0274(6) 0.048(3) Uani 0.46(6) 1 d . . P A 2
H19D H 0.430406 0.428330 0.034486 0.072 Uiso 0.46(6) 1 calc R U P A 2
H19E H 0.360256 0.361454 -0.009155 0.072 Uiso 0.46(6) 1 calc R U P A 2
H19F H 0.430053 0.293552 0.002177 0.072 Uiso 0.46(6) 1 calc R U P A 2
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
O1 Ga1 N1 111.0(3) . . ?
O1 Ga1 N2 105.6(3) . . ?
O2 Ga1 O1 118.9(3) . . ?
O2 Ga1 N1 115.5(3) . . ?
O2 Ga1 N2 106.3(3) . . ?
N1 Ga1 N2 96.3(3) . . ?
N3 O1 Ga1 122.1(5) . . ?
N4 O2 Ga1 121.1(4) . . ?
C1 N1 Ga1 116.3(6) . . ?
C5 N1 Ga1 118.7(6) . . ?
C5 N1 C1 123.9(8) . . ?
C7 N2 Ga1 118.6(6) . . ?
C7 N2 C9 117.0(7) . . ?
C9 N2 Ga1 124.4(5) . . ?
O1 N3 C21 108.8(6) . . ?
O1 N3 C25 106.1(6) . . ?
C21 N3 C25 116.3(8) . . ?
O2 N4 C30 107.1(7) . . ?
O2 N4 C34 107.2(6) . . ?
C34 N4 C30 116.7(7) . . ?
N1 C1 C1 120.9(5) . 2_656 ?
N1 C1 H1 105.3 . . ?
N1 C1 C2 113.3(8) . . ?
C1 C1 H1 105.3 2_656 . ?
C2 C1 C1 105.5(6) . 2_656 ?
C2 C1 H1 105.3 . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 C1 109.6(10) . . ?
C3 C2 H2A 109.8 . . ?
C3 C2 H2B 109.8 . . ?
C2 C3 C3 112.4(6) . 2_656 ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C3 C3 H3A 109.1 2_656 . ?
C3 C3 H3B 109.1 2_656 . ?
H3A C3 H3B 107.8 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
N1 C5 C4 121.9(9) . . ?
N1 C5 C6 122.6(9) . . ?
C6 C5 C4 115.5(9) . . ?
C5 C6 H6 115.2 . . ?
C5 C6 C7 129.5(9) . . ?
C7 C6 H6 115.2 . . ?
N2 C7 C6 124.4(8) . . ?
N2 C7 C8 120.0(9) . . ?
C6 C7 C8 115.6(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N2 119.1(9) . . ?
C14 C9 N2 119.4(9) . . ?
C14 C9 C10 121.5(9) . . ?
C9 C10 C15B 118.2(18) . . ?
C11 C10 C9 118.0(11) . . ?
C11 C10 C15A 117.5(13) . . ?
C11 C10 C15B 122.7(18) . . ?
C15A C10 C9 124.4(12) . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.7(12) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.5(10) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 118.9 . . ?
C12 C13 C14 122.2(12) . . ?
C14 C13 H13 118.9 . . ?
C9 C14 C18A 122.7(8) . . ?
C9 C14 C18B 122.7(8) . . ?
C13 C14 C9 118.1(11) . . ?
C13 C14 C18A 119.2(10) . . ?
C13 C14 C18B 119.2(10) . . ?
N3 C21 C22 107.6(7) . . ?
N3 C21 C26 116.0(7) . . ?
N3 C21 C27 107.8(8) . . ?
C22 C21 C26 111.4(8) . . ?
C27 C21 C22 106.6(8) . . ?
C27 C21 C26 106.9(8) . . ?
C21 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 C21 113.3(8) . . ?
C23 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C22 C23 H23A 110.1 . . ?
C22 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
C24 C23 C22 108.2(10) . . ?
C24 C23 H23A 110.1 . . ?
C24 C23 H23B 110.1 . . ?
C23 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
C23 C24 C25 113.8(9) . . ?
H24A C24 H24B 107.7 . . ?
C25 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
N3 C25 C24 106.9(8) . . ?
N3 C25 C28 115.6(8) . . ?
N3 C25 C29 107.5(9) . . ?
C24 C25 C28 111.7(10) . . ?
C24 C25 C29 106.6(8) . . ?
C29 C25 C28 108.0(9) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C30 C31 106.4(8) . . ?
N4 C30 C35 107.2(7) . . ?
N4 C30 C36 114.8(7) . . ?
C31 C30 C36 110.4(8) . . ?
C35 C30 C31 108.5(8) . . ?
C35 C30 C36 109.4(9) . . ?
C30 C31 H31A 108.7 . . ?
C30 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 C30 114.1(8) . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C31 C32 H32A 110.2 . . ?
C31 C32 H32B 110.2 . . ?
C31 C32 C33 107.5(8) . . ?
H32A C32 H32B 108.5 . . ?
C33 C32 H32A 110.2 . . ?
C33 C32 H32B 110.2 . . ?
C32 C33 H33A 108.9 . . ?
C32 C33 H33B 108.9 . . ?
C32 C33 C34 113.4(9) . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
N4 C34 C33 107.4(8) . . ?
N4 C34 C37 106.4(8) . . ?
N4 C34 C38 115.5(9) . . ?
C33 C34 C37 107.4(8) . . ?
C33 C34 C38 111.3(9) . . ?
C37 C34 C38 108.4(8) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C18A C20A H20A 109.5 . . ?
C18A C20A H20B 109.5 . . ?
C18A C20A H20C 109.5 . . ?
C10 C15A H15A 107.9 . . ?
C10 C15A C16A 114.3(18) . . ?
C10 C15A C17A 109.8(16) . . ?
C16A C15A H15A 107.9 . . ?
C17A C15A H15A 107.9 . . ?
C17A C15A C16A 108.9(16) . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15A C17A H17A 109.5 . . ?
C15A C17A H17B 109.5 . . ?
C15A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C14 C18A H18A 103.4 . . ?
C20A C18A C14 113.4(12) . . ?
C20A C18A H18A 103.4 . . ?
C20A C18A C19A 118.3(17) . . ?
C19A C18A C14 112.6(10) . . ?
C19A C18A H18A 103.4 . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C18B C20B H20D 109.5 . . ?
C18B C20B H20E 109.5 . . ?
C18B C20B H20F 109.5 . . ?
C10 C15B H15B 109.6 . . ?
C16B C15B C10 106(2) . . ?
C16B C15B H15B 109.6 . . ?
C17B C15B C10 113(3) . . ?
C17B C15B H15B 109.6 . . ?
C17B C15B C16B 109(3) . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C15B C17B H17D 109.5 . . ?
C15B C17B H17E 109.5 . . ?
C15B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C14 C18B C20B 112.7(11) . . ?
C14 C18B H18B 110.3 . . ?
C20B C18B H18B 110.3 . . ?
C19B C18B C14 112.6(10) . . ?
C19B C18B C20B 100.4(14) . . ?
C19B C18B H18B 110.3 . . ?
C18B C19B H19D 109.4 . . ?
C18B C19B H19E 109.4 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19E 109.4 . . ?
H19D C19B H19F 109.6 . . ?
H19E C19B H19F 109.5 . . ?
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 O1 1.850(7) . ?
Ga1 O2 1.833(6) . ?
Ga1 N1 1.962(7) . ?
Ga1 N2 1.983(7) . ?
O1 N3 1.470(9) . ?
O2 N4 1.458(9) . ?
N1 C1 1.496(11) . ?
N1 C5 1.335(12) . ?
N2 C7 1.333(11) . ?
N2 C9 1.452(12) . ?
N3 C21 1.493(10) . ?
N3 C25 1.495(12) . ?
N4 C30 1.510(11) . ?
N4 C34 1.496(14) . ?
C1 C1 1.574(15) 2_656 ?
C1 H1 1.0000 . ?
C1 C2 1.538(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.522(14) . ?
C3 C3 1.540(18) 2_656 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C5 1.503(13) . ?
C5 C6 1.395(13) . ?
C6 H6 0.9500 . ?
C6 C7 1.406(14) . ?
C7 C8 1.523(13) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.417(15) . ?
C9 C14 1.406(15) . ?
C10 C11 1.394(17) . ?
C10 C15A 1.41(2) . ?
C10 C15B 1.76(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.42(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.365(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.395(13) . ?
C14 C18A 1.520(16) . ?
C14 C18B 1.520(16) . ?
C21 C22 1.538(12) . ?
C21 C26 1.539(13) . ?
C21 C27 1.529(14) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.523(16) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.521(15) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.536(14) . ?
C25 C28 1.544(16) . ?
C25 C29 1.538(14) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.532(14) . ?
C30 C35 1.513(15) . ?
C30 C36 1.544(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.523(17) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.526(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.534(13) . ?
C34 C37 1.536(12) . ?
C34 C38 1.539(13) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C20A C18A 1.40(3) . ?
C15A H15A 1.0000 . ?
C15A C16A 1.56(3) . ?
C15A C17A 1.49(3) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 1.0000 . ?
C18A C19A 1.518(13) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C20B C18B 1.64(3) . ?
C15B H15B 1.0000 . ?
C15B C16B 1.58(6) . ?
C15B C17B 1.51(5) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18B 1.0000 . ?
C18B C19B 1.518(13) . ?
C19B H19D 0.9798 . ?
C19B H19E 0.9804 . ?
C19B H19F 0.9792 . ?
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 O1 N3 C21 -92.9(7) . . . . ?
Ga1 O1 N3 C25 141.3(6) . . . . ?
Ga1 O2 N4 C30 114.5(7) . . . . ?
Ga1 O2 N4 C34 -119.5(6) . . . . ?
Ga1 N1 C1 C1 -147.3(10) . . . 2_656 ?
Ga1 N1 C1 C2 86.1(9) . . . . ?
Ga1 N1 C5 C4 -156.6(7) . . . . ?
Ga1 N1 C5 C6 23.8(12) . . . . ?
Ga1 N2 C7 C6 -7.0(13) . . . . ?
Ga1 N2 C7 C8 174.0(7) . . . . ?
Ga1 N2 C9 C10 93.0(9) . . . . ?
Ga1 N2 C9 C14 -88.4(10) . . . . ?
O1 Ga1 O2 N4 -108.1(6) . . . . ?
O1 N3 C21 C22 -176.6(8) . . . . ?
O1 N3 C21 C26 -51.0(11) . . . . ?
O1 N3 C21 C27 68.8(9) . . . . ?
O1 N3 C25 C24 178.0(8) . . . . ?
O1 N3 C25 C28 52.9(10) . . . . ?
O1 N3 C25 C29 -67.8(9) . . . . ?
O2 Ga1 O1 N3 10.9(6) . . . . ?
O2 N4 C30 C31 176.1(7) . . . . ?
O2 N4 C30 C35 -68.0(8) . . . . ?
O2 N4 C30 C36 53.8(11) . . . . ?
O2 N4 C34 C33 -176.3(6) . . . . ?
O2 N4 C34 C37 68.9(8) . . . . ?
O2 N4 C34 C38 -51.4(9) . . . . ?
N1 Ga1 O1 N3 -126.7(5) . . . . ?
N1 Ga1 O2 N4 27.6(7) . . . . ?
N1 C1 C2 C3 -160.5(7) . . . . ?
N1 C5 C6 C7 3.8(16) . . . . ?
N2 Ga1 O1 N3 130.1(5) . . . . ?
N2 Ga1 O2 N4 133.0(6) . . . . ?
N2 C9 C10 C11 176.8(9) . . . . ?
N2 C9 C10 C15A -7.4(18) . . . . ?
N2 C9 C10 C15B 7.7(19) . . . . ?
N2 C9 C14 C13 -177.2(9) . . . . ?
N2 C9 C14 C18A 4.0(13) . . . . ?
N2 C9 C14 C18B 4.0(13) . . . . ?
N3 C21 C22 C23 55.1(11) . . . . ?
N4 C30 C31 C32 -55.9(10) . . . . ?
C1 N1 C5 C4 11.2(14) . . . . ?
C1 N1 C5 C6 -168.4(9) . . . . ?
C1 C1 C2 C3 65.1(11) 2_656 . . . ?
C1 C2 C3 C3 -54.5(15) . . . 2_656 ?
C4 C5 C6 C7 -175.9(10) . . . . ?
C5 N1 C1 C1 44.7(16) . . . 2_656 ?
C5 N1 C1 C2 -82.0(11) . . . . ?
C5 C6 C7 N2 -13.5(17) . . . . ?
C5 C6 C7 C8 165.5(10) . . . . ?
C7 N2 C9 C10 -89.8(11) . . . . ?
C7 N2 C9 C14 88.8(10) . . . . ?
C9 N2 C7 C6 175.6(9) . . . . ?
C9 N2 C7 C8 -3.4(13) . . . . ?
C9 C10 C11 C12 0.7(16) . . . . ?
C9 C10 C15A C16A -149.4(13) . . . . ?
C9 C10 C15A C17A 88.0(18) . . . . ?
C9 C10 C15B C16B -123(2) . . . . ?
C9 C10 C15B C17B 117(3) . . . . ?
C9 C14 C18A C20A -88(2) . . . . ?
C9 C14 C18A C19A 134.2(10) . . . . ?
C9 C14 C18B C20B -113.0(16) . . . . ?
C9 C14 C18B C19B 134.2(10) . . . . ?
C10 C9 C14 C13 1.4(13) . . . . ?
C10 C9 C14 C18A -177.4(9) . . . . ?
C10 C9 C14 C18B -177.4(9) . . . . ?
C10 C11 C12 C13 0.7(17) . . . . ?
C11 C10 C15A C16A 26(2) . . . . ?
C11 C10 C15A C17A -96(2) . . . . ?
C11 C10 C15B C16B 68(3) . . . . ?
C11 C10 C15B C17B -51(4) . . . . ?
C11 C12 C13 C14 -1.2(17) . . . . ?
C12 C13 C14 C9 0.1(15) . . . . ?
C12 C13 C14 C18A 179.0(10) . . . . ?
C12 C13 C14 C18B 179.0(10) . . . . ?
C13 C14 C18A C20A 93(2) . . . . ?
C13 C14 C18A C19A -44.6(13) . . . . ?
C13 C14 C18B C20B 68.2(18) . . . . ?
C13 C14 C18B C19B -44.6(13) . . . . ?
C14 C9 C10 C11 -1.8(14) . . . . ?
C14 C9 C10 C15A 174.0(14) . . . . ?
C14 C9 C10 C15B -170.9(17) . . . . ?
C21 N3 C25 C24 56.9(10) . . . . ?
C21 N3 C25 C28 -68.2(11) . . . . ?
C21 N3 C25 C29 171.0(8) . . . . ?
C21 C22 C23 C24 -55.7(12) . . . . ?
C22 C23 C24 C25 56.3(14) . . . . ?
C23 C24 C25 N3 -55.6(13) . . . . ?
C23 C24 C25 C28 71.9(13) . . . . ?
C23 C24 C25 C29 -170.4(11) . . . . ?
C25 N3 C21 C22 -57.0(10) . . . . ?
C25 N3 C21 C26 68.6(10) . . . . ?
C25 N3 C21 C27 -171.6(8) . . . . ?
C26 C21 C22 C23 -73.2(10) . . . . ?
C27 C21 C22 C23 170.5(8) . . . . ?
C30 N4 C34 C33 -56.2(9) . . . . ?
C30 N4 C34 C37 -171.0(8) . . . . ?
C30 N4 C34 C38 68.7(9) . . . . ?
C30 C31 C32 C33 57.7(11) . . . . ?
C31 C32 C33 C34 -56.9(11) . . . . ?
C32 C33 C34 N4 55.5(11) . . . . ?
C32 C33 C34 C37 169.6(9) . . . . ?
C32 C33 C34 C38 -71.9(12) . . . . ?
C34 N4 C30 C31 56.0(9) . . . . ?
C34 N4 C30 C35 171.9(7) . . . . ?
C34 N4 C30 C36 -66.3(11) . . . . ?
C35 C30 C31 C32 -170.9(8) . . . . ?
C36 C30 C31 C32 69.2(11) . . . . ?
C15A C10 C11 C12 -175.4(14) . . . . ?
C15B C10 C11 C12 169.3(18) . . . . ?
