# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2090238'
loop_
_audit_author_name
_audit_author_address
'Gengwen Tan'
;Soochow University
China
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2021-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H51 Cl2 N'
_chemical_formula_weight         868.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.1578(9)
_cell_length_b                   21.5786(17)
_cell_length_c                   13.1159(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.515(3)
_cell_angle_gamma                90
_cell_volume                     2591.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5070
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      25.35

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_F_000             916
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.163
_shelx_estimated_absorpt_T_min   0.941
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5399
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34677
_diffrn_reflns_av_unetI/netI     0.1009
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.747
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9042
_reflns_number_gt                6236
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.945
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0609P)²+0.2394P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0085(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.04(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9042
_refine_ls_number_parameters     588
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1563
_refine_ls_wR_factor_gt          0.1232
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001

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
C1 C 0.4173(6) 0.4341(2) 0.4178(4) 0.0220(12) Uani 1 1 d . . . . .
C2 C 0.3881(6) 0.4624(2) 0.5103(4) 0.0231(13) Uani 1 1 d . . . . .
C3 C 0.4588(6) 0.4373(2) 0.5955(4) 0.0258(13) Uani 1 1 d . . . . .
H3 H 0.4396 0.4551 0.6600 0.031 Uiso 1 1 calc R U . . .
C4 C 0.5568(6) 0.3874(2) 0.5931(4) 0.0233(12) Uani 1 1 d . . . . .
C5 C 0.5855(6) 0.3615(2) 0.4990(4) 0.0238(13) Uani 1 1 d . . . . .
H5 H 0.6524 0.3280 0.4945 0.029 Uiso 1 1 calc R U . . .
C6 C 0.5159(6) 0.3847(2) 0.4106(4) 0.0236(12) Uani 1 1 d . . . . .
C7 C 0.5193(6) 0.3663(2) 0.3034(4) 0.0220(12) Uani 1 1 d . . . . .
C8 C 0.5961(6) 0.3214(2) 0.2522(4) 0.0250(13) Uani 1 1 d . . . . .
H8 H 0.6635 0.2955 0.2883 0.030 Uiso 1 1 calc R U . . .
C9 C 0.5744(6) 0.3142(2) 0.1473(4) 0.0273(13) Uani 1 1 d . . . . .
C10 C 0.4734(6) 0.3539(2) 0.0978(4) 0.0272(13) Uani 1 1 d . . . . .
H10 H 0.4578 0.3491 0.0263 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3949(6) 0.3998(2) 0.1468(4) 0.0243(12) Uani 1 1 d . . . . .
C12 C 0.4205(6) 0.4059(2) 0.2510(4) 0.0241(12) Uani 1 1 d . . . . .
C13 C 0.6272(6) 0.3635(2) 0.6921(4) 0.0282(13) Uani 1 1 d . . . . .
C14 C 0.7122(7) 0.4153(3) 0.7454(4) 0.0357(15) Uani 1 1 d . . . . .
H14A H 0.7930 0.4283 0.7027 0.054 Uiso 1 1 calc R U . . .
H14B H 0.7513 0.4004 0.8112 0.054 Uiso 1 1 calc R U . . .
H14C H 0.6471 0.4506 0.7565 0.054 Uiso 1 1 calc R U . . .
C15 C 0.5059(8) 0.3407(4) 0.7611(5) 0.0494(18) Uani 1 1 d . . . . .
H15A H 0.5496 0.3208 0.8218 0.074 Uiso 1 1 calc R U . . .
H15B H 0.4444 0.3107 0.7238 0.074 Uiso 1 1 calc R U . . .
H15C H 0.4462 0.3759 0.7818 0.074 Uiso 1 1 calc R U . . .
C16 C 0.7320(8) 0.3093(3) 0.6749(5) 0.0393(16) Uani 1 1 d . . . . .
H16A H 0.8075 0.3221 0.6277 0.059 Uiso 1 1 calc R U . . .
H16B H 0.6775 0.2741 0.6459 0.059 Uiso 1 1 calc R U . . .
H16C H 0.7781 0.2971 0.7402 0.059 Uiso 1 1 calc R U . . .
C17 C 0.6589(7) 0.2667(2) 0.0862(4) 0.0296(14) Uani 1 1 d . . . . .
C18 C 0.7522(7) 0.3001(3) 0.0079(4) 0.0370(15) Uani 1 1 d . . . . .
H18A H 0.8252 0.3260 0.0435 0.055 Uiso 1 1 calc R U . . .
H18B H 0.6894 0.3263 -0.0358 0.055 Uiso 1 1 calc R U . . .
H18C H 0.8018 0.2695 -0.0342 0.055 Uiso 1 1 calc R U . . .
C19 C 0.5492(7) 0.2226(3) 0.0297(5) 0.0408(16) Uani 1 1 d . . . . .
H19A H 0.6033 0.1909 -0.0072 0.061 Uiso 1 1 calc R U . . .
H19B H 0.4888 0.2466 -0.0188 0.061 Uiso 1 1 calc R U . . .
H19C H 0.4866 0.2027 0.0794 0.061 Uiso 1 1 calc R U . . .
C20 C 0.7599(7) 0.2274(3) 0.1531(4) 0.0354(15) Uani 1 1 d . . . . .
H20A H 0.8315 0.2542 0.1882 0.053 Uiso 1 1 calc R U . . .
H20B H 0.8109 0.1974 0.1107 0.053 Uiso 1 1 calc R U . . .
H20C H 0.7025 0.2053 0.2035 0.053 Uiso 1 1 calc R U . . .
C21 C 0.2887(6) 0.5170(2) 0.5167(4) 0.0239(13) Uani 1 1 d . . . . .
C22 C 0.3455(6) 0.5765(2) 0.5355(4) 0.0230(12) Uani 1 1 d . . . . .
C23 C 0.4979(6) 0.5871(3) 0.5506(4) 0.0277(13) Uani 1 1 d . . . . .
H23 H 0.5629 0.5528 0.5503 0.033 Uiso 1 1 calc R U . . .
C24 C 0.5531(6) 0.6450(2) 0.5654(4) 0.0294(14) Uani 1 1 d . . . . .
H24 H 0.6554 0.6508 0.5751 0.035 Uiso 1 1 calc R U . . .
C25 C 0.4574(7) 0.6969(3) 0.5663(5) 0.0332(15) Uani 1 1 d . . . . .
H25 H 0.4959 0.7374 0.5757 0.040 Uiso 1 1 calc R U . . .
C26 C 0.3109(6) 0.6886(2) 0.5537(4) 0.0276(13) Uani 1 1 d . . . . .
H26 H 0.2483 0.7237 0.5550 0.033 Uiso 1 1 calc R U . . .
C27 C 0.2490(6) 0.6286(2) 0.5384(4) 0.0247(13) Uani 1 1 d . . . . .
C28 C 0.0973(6) 0.6203(2) 0.5235(4) 0.0249(13) Uani 1 1 d . . . . .
C29 C 0.0396(6) 0.5603(3) 0.5054(4) 0.0255(13) Uani 1 1 d . . . . .
C30 C -0.1126(6) 0.5498(3) 0.4893(4) 0.0301(14) Uani 1 1 d . . . . .
H30 H -0.1778 0.5841 0.4890 0.036 Uiso 1 1 calc R U . . .
C31 C -0.1667(7) 0.4914(3) 0.4744(4) 0.0325(14) Uani 1 1 d . . . . .
H31 H -0.2687 0.4854 0.4637 0.039 Uiso 1 1 calc R U . . .
C32 C -0.0714(6) 0.4400(3) 0.4746(4) 0.0315(14) Uani 1 1 d . . . . .
H32 H -0.1099 0.3994 0.4648 0.038 Uiso 1 1 calc R U . . .
C33 C 0.0755(6) 0.4480(3) 0.4889(4) 0.0299(14) Uani 1 1 d . . . . .
H33 H 0.1382 0.4129 0.4887 0.036 Uiso 1 1 calc R U . . .
C34 C 0.1369(6) 0.5085(2) 0.5041(4) 0.0253(13) Uani 1 1 d . . . . .
C35 C -0.0016(7) 0.6753(2) 0.5266(5) 0.0328(13) Uani 1 1 d . U . . .
C36 C -0.0308(7) 0.7034(3) 0.6198(6) 0.0422(14) Uani 1 1 d . U . . .
H36 H 0.0134 0.6879 0.6809 0.051 Uiso 1 1 calc R U . . .
C37 C -0.1253(8) 0.7546(3) 0.6236(6) 0.0549(16) Uani 1 1 d . U . . .
H37 H -0.1460 0.7734 0.6871 0.066 Uiso 1 1 calc R U . . .
C38 C -0.1877(8) 0.7774(3) 0.5346(7) 0.0615(17) Uani 1 1 d . U . . .
H38 H -0.2508 0.8123 0.5370 0.074 Uiso 1 1 calc R U . . .
C39 C -0.1607(8) 0.7509(3) 0.4444(7) 0.0601(17) Uani 1 1 d . U . . .
H39 H -0.2047 0.7670 0.3836 0.072 Uiso 1 1 calc R U . . .
C40 C -0.0681(7) 0.6995(3) 0.4396(6) 0.0473(15) Uani 1 1 d . U . . .
H40 H -0.0505 0.6809 0.3754 0.057 Uiso 1 1 calc R U . . .
C41 C 0.2873(6) 0.4401(2) 0.0882(4) 0.0249(13) Uani 1 1 d . . . . .
C42 C 0.1385(6) 0.4384(3) 0.1103(4) 0.0272(13) Uani 1 1 d . . . . .
C43 C 0.0833(6) 0.3986(3) 0.1876(4) 0.0280(13) Uani 1 1 d . . . . .
H43 H 0.1475 0.3710 0.2230 0.034 Uiso 1 1 calc R U . . .
C44 C -0.0602(6) 0.4000(3) 0.2105(4) 0.0321(14) Uani 1 1 d . . . . .
H44 H -0.0950 0.3730 0.2616 0.039 Uiso 1 1 calc R U . . .
C45 C -0.1596(7) 0.4408(3) 0.1602(4) 0.0343(14) Uani 1 1 d . . . . .
H45 H -0.2588 0.4422 0.1794 0.041 Uiso 1 1 calc R U . . .
C46 C -0.1116(6) 0.4781(3) 0.0836(4) 0.0303(14) Uani 1 1 d . . . . .
H46 H -0.1793 0.5042 0.0481 0.036 Uiso 1 1 calc R U . . .
C47 C 0.0371(6) 0.4787(2) 0.0562(4) 0.0257(13) Uani 1 1 d . . . . .
C48 C 0.0870(6) 0.5168(2) -0.0231(4) 0.0251(13) Uani 1 1 d . . . . .
C49 C 0.2354(6) 0.5171(2) -0.0471(4) 0.0259(13) Uani 1 1 d . . . . .
C50 C 0.2897(7) 0.5553(3) -0.1263(4) 0.0301(14) Uani 1 1 d . . . . .
H50 H 0.2227 0.5792 -0.1665 0.036 Uiso 1 1 calc R U . . .
C51 C 0.4348(6) 0.5585(3) -0.1462(4) 0.0311(14) Uani 1 1 d . . . . .
H51 H 0.4679 0.5838 -0.2002 0.037 Uiso 1 1 calc R U . . .
C52 C 0.5359(7) 0.5238(3) -0.0858(4) 0.0318(14) Uani 1 1 d . . . . .
H52 H 0.6373 0.5271 -0.0982 0.038 Uiso 1 1 calc R U . . .
C53 C 0.4897(7) 0.4859(3) -0.0104(4) 0.0304(14) Uani 1 1 d . . . . .
H53 H 0.5596 0.4630 0.0290 0.037 Uiso 1 1 calc R U . . .
C54 C 0.3379(6) 0.4798(2) 0.0108(4) 0.0255(13) Uani 1 1 d . . . . .
C55 C -0.0172(6) 0.5591(2) -0.0793(4) 0.0271(13) Uani 1 1 d . . . . .
C56 C -0.0681(7) 0.6128(3) -0.0344(5) 0.0353(15) Uani 1 1 d . . . . .
H56 H -0.0350 0.6233 0.0327 0.042 Uiso 1 1 calc R U . . .
C57 C -0.1661(7) 0.6513(3) -0.0853(5) 0.0393(16) Uani 1 1 d . . . . .
H57 H -0.2002 0.6878 -0.0532 0.047 Uiso 1 1 calc R U . . .
C58 C -0.2142(7) 0.6367(3) -0.1832(5) 0.0354(15) Uani 1 1 d . . . . .
H58 H -0.2815 0.6631 -0.2183 0.042 Uiso 1 1 calc R U . . .
C59 C -0.1646(7) 0.5838(3) -0.2299(5) 0.0370(15) Uani 1 1 d . . . . .
H59 H -0.1973 0.5740 -0.2973 0.044 Uiso 1 1 calc R U . . .
C60 C -0.0662(6) 0.5445(3) -0.1783(4) 0.0313(14) Uani 1 1 d . . . . .
H60 H -0.0327 0.5079 -0.2105 0.038 Uiso 1 1 calc R U . . .
C61 C 0.1049(9) 0.3635(3) 0.8628(5) 0.059(2) Uani 1 1 d . . . . .
H61A H 0.1751 0.3863 0.9075 0.071 Uiso 1 1 calc R U . . .
H61B H 0.0054 0.3717 0.8873 0.071 Uiso 1 1 calc R U . . .
Cl2 Cl 0.11756(19) 0.39103(9) 0.73853(13) 0.0536(5) Uani 1 1 d . . . . .
Cl1 Cl 0.1407(3) 0.28444(11) 0.8721(2) 0.0938(8) Uani 1 1 d . . . . .
N1 N 0.3597(5) 0.4469(2) 0.3200(3) 0.0263(11) Uani 1 1 d . . . . .
H1 H 0.309(7) 0.480(3) 0.309(4) 0.040 Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C2 1.391(7) . ?
C1 C6 1.401(7) . ?
C1 N1 1.402(6) . ?
C2 C3 1.387(7) . ?
C2 C21 1.493(7) . ?
C3 C4 1.403(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(7) . ?
C4 C13 1.525(7) . ?
C5 C6 1.401(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.463(7) . ?
C7 C8 1.382(7) . ?
C7 C12 1.410(7) . ?
C8 C9 1.394(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.407(7) . ?
C9 C17 1.525(8) . ?
C10 C11 1.391(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(7) . ?
C11 C41 1.510(7) . ?
C12 N1 1.392(7) . ?
C13 C14 1.522(7) . ?
C13 C15 1.533(9) . ?
C13 C16 1.533(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C20 1.516(8) . ?
C17 C18 1.534(9) . ?
C17 C19 1.556(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.405(7) . ?
C21 C34 1.407(8) . ?
C22 C23 1.423(8) . ?
C22 C27 1.431(7) . ?
C23 C24 1.359(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.422(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.359(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.427(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.409(8) . ?
C28 C29 1.417(7) . ?
C28 C35 1.494(8) . ?
C29 C30 1.422(8) . ?
C29 C34 1.430(7) . ?
C30 C31 1.368(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.411(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.365(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.434(8) . ?
C33 H33 0.9500 . ?
C35 C40 1.381(9) . ?
C35 C36 1.396(9) . ?
C36 C37 1.405(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.377(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.343(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.398(9) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.402(8) . ?
C41 C54 1.415(7) . ?
C42 C43 1.431(8) . ?
C42 C47 1.445(7) . ?
C43 C44 1.356(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.415(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.369(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.417(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.412(7) . ?
C48 C49 1.403(8) . ?
C48 C55 1.499(7) . ?
C49 C50 1.426(7) . ?
C49 C54 1.439(7) . ?
C50 C51 1.363(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.415(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.360(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.431(8) . ?
C53 H53 0.9500 . ?
C55 C56 1.386(8) . ?
C55 C60 1.399(8) . ?
C56 C57 1.383(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.383(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.378(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.398(8) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 Cl1 1.740(8) . ?
C61 Cl2 1.741(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
N1 H1 0.86(6) . ?

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
C2 C1 C6 122.1(5) . . ?
C2 C1 N1 129.4(5) . . ?
C6 C1 N1 108.5(4) . . ?
C3 C2 C1 115.8(5) . . ?
C3 C2 C21 122.4(5) . . ?
C1 C2 C21 121.8(4) . . ?
C2 C3 C4 124.5(5) . . ?
C2 C3 H3 117.7 . . ?
C4 C3 H3 117.7 . . ?
C5 C4 C3 117.8(5) . . ?
C5 C4 C13 122.4(5) . . ?
C3 C4 C13 119.8(5) . . ?
C4 C5 C6 120.0(5) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 119.8(5) . . ?
C5 C6 C7 132.7(5) . . ?
C1 C6 C7 107.5(4) . . ?
C8 C7 C12 121.1(5) . . ?
C8 C7 C6 133.0(5) . . ?
C12 C7 C6 105.9(4) . . ?
C7 C8 C9 119.8(5) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C10 117.6(5) . . ?
C8 C9 C17 122.2(5) . . ?
C10 C9 C17 120.3(5) . . ?
C11 C10 C9 124.2(5) . . ?
C11 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
C12 C11 C10 116.6(5) . . ?
C12 C11 C41 122.5(5) . . ?
C10 C11 C41 120.8(5) . . ?
C11 C12 N1 129.9(5) . . ?
C11 C12 C7 120.8(5) . . ?
N1 C12 C7 109.4(4) . . ?
C14 C13 C4 110.0(4) . . ?
C14 C13 C15 109.6(5) . . ?
C4 C13 C15 108.3(5) . . ?
C14 C13 C16 108.3(5) . . ?
C4 C13 C16 112.7(5) . . ?
C15 C13 C16 108.0(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C17 C9 112.4(5) . . ?
C20 C17 C18 108.0(5) . . ?
C9 C17 C18 109.5(5) . . ?
C20 C17 C19 108.1(5) . . ?
C9 C17 C19 109.3(5) . . ?
C18 C17 C19 109.4(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C34 120.0(5) . . ?
C22 C21 C2 120.5(5) . . ?
C34 C21 C2 119.5(5) . . ?
C21 C22 C23 122.0(5) . . ?
C21 C22 C27 119.7(5) . . ?
C23 C22 C27 118.3(5) . . ?
C24 C23 C22 121.9(5) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 119.8(6) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 120.2(5) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 121.6(5) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C28 C27 C26 121.4(5) . . ?
C28 C27 C22 120.3(5) . . ?
C26 C27 C22 118.2(5) . . ?
C27 C28 C29 120.0(5) . . ?
C27 C28 C35 119.5(5) . . ?
C29 C28 C35 120.5(5) . . ?
C28 C29 C30 122.0(5) . . ?
C28 C29 C34 119.1(5) . . ?
C30 C29 C34 118.9(5) . . ?
C31 C30 C29 121.2(5) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C32 120.2(5) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 120.5(5) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 121.1(5) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C21 C34 C29 120.8(5) . . ?
C21 C34 C33 121.1(5) . . ?
C29 C34 C33 118.1(5) . . ?
C40 C35 C36 117.9(6) . . ?
C40 C35 C28 122.1(6) . . ?
C36 C35 C28 120.0(5) . . ?
C35 C36 C37 120.4(7) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C38 C37 C36 119.5(7) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C39 C38 C37 120.9(7) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 120.2(7) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C35 C40 C39 121.2(7) . . ?
C35 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C42 C41 C54 120.2(5) . . ?
C42 C41 C11 120.4(5) . . ?
C54 C41 C11 119.5(5) . . ?
C41 C42 C43 121.7(5) . . ?
C41 C42 C47 119.9(5) . . ?
C43 C42 C47 118.4(5) . . ?
C44 C43 C42 120.4(5) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 121.7(6) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 H44 119.2 . . ?
C46 C45 C44 119.5(6) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C45 C46 C47 121.4(5) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 H46 119.3 . . ?
C48 C47 C46 121.6(5) . . ?
C48 C47 C42 119.7(5) . . ?
C46 C47 C42 118.6(5) . . ?
C49 C48 C47 120.2(5) . . ?
C49 C48 C55 119.7(5) . . ?
C47 C48 C55 120.1(5) . . ?
C48 C49 C50 121.6(5) . . ?
C48 C49 C54 120.1(5) . . ?
C50 C49 C54 118.3(5) . . ?
C51 C50 C49 121.9(5) . . ?
C51 C50 H50 119.0 . . ?
C49 C50 H50 119.0 . . ?
C50 C51 C52 119.5(6) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C53 C52 C51 120.9(6) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C52 C53 C54 121.3(5) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
C41 C54 C53 122.2(5) . . ?
C41 C54 C49 119.8(5) . . ?
C53 C54 C49 118.0(5) . . ?
C56 C55 C60 118.6(5) . . ?
C56 C55 C48 121.1(5) . . ?
C60 C55 C48 120.3(5) . . ?
C57 C56 C55 121.2(6) . . ?
C57 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C56 C57 C58 119.8(6) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C59 C58 C57 120.1(5) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 120.2(6) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C59 C60 C55 120.0(6) . . ?
C59 C60 H60 120.0 . . ?
C55 C60 H60 120.0 . . ?
Cl1 C61 Cl2 112.5(4) . . ?
Cl1 C61 H61A 109.1 . . ?
Cl2 C61 H61A 109.1 . . ?
Cl1 C61 H61B 109.1 . . ?
Cl2 C61 H61B 109.1 . . ?
H61A C61 H61B 107.8 . . ?
C12 N1 C1 108.8(4) . . ?
C12 N1 H1 130(4) . . ?
C1 N1 H1 120(4) . . ?

_refine_diff_density_max         0.236
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.051




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2090240'
loop_
_audit_author_name
_audit_author_address
'Gengwen Tan'
;Soochow University
China
;
_audit_update_record             
;
2021-08-12 deposited with the CCDC.	2021-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H64 Ga N O2'
_chemical_formula_weight         996.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -1.9031 0.6051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.1948(7)
_cell_length_b                   21.6490(15)
_cell_length_c                   13.2822(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.634(3)
_cell_angle_gamma                90
_cell_volume                     2643.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9920
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      53.82

_exptl_crystal_description       neddle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_F_000             1052
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.696
_shelx_estimated_absorpt_T_min   0.934
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5059
_exptl_absorpt_correction_T_max  0.6328
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21678
_diffrn_reflns_av_unetI/netI     0.1074
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.895
_diffrn_reflns_theta_max         52.988
_diffrn_reflns_theta_full        52.988
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8707
_reflns_number_gt                6573
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.944
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1867P)²+2.9560P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.37(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8707
_refine_ls_number_parameters     695
_refine_ls_number_restraints     626
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0986
_refine_ls_wR_factor_ref         0.2898
_refine_ls_wR_factor_gt          0.2755
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000

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 0.7655(2) 0.48472(13) 0.70129(12) 0.0521(6) Uani 1 1 d . . . . .
N1 N 0.6375(8) 0.4080(4) 0.6644(5) 0.0154(10) Uani 1 1 d . U . . .
C1 C 0.5818(10) 0.3929(4) 0.5699(6) 0.0155(9) Uani 1 1 d . U . . .
C2 C 0.6137(11) 0.4201(4) 0.4752(6) 0.0172(11) Uani 1 1 d . U . . .
C3 C 0.5473(11) 0.3934(4) 0.3916(6) 0.0179(11) Uani 1 1 d . U . . .
H3A H 0.5662 0.4111 0.3277 0.021 Uiso 1 1 calc R U . . .
C4 C 0.4564(11) 0.3432(4) 0.3946(7) 0.0182(11) Uani 1 1 d . U . . .
C5 C 0.4205(10) 0.3184(5) 0.4881(6) 0.0168(11) Uani 1 1 d . U . . .
H5A H 0.3521 0.2857 0.4925 0.020 Uiso 1 1 calc R U . . .
C6 C 0.4861(10) 0.3422(4) 0.5753(6) 0.0158(9) Uani 1 1 d . U . . .
C7 C 0.4811(10) 0.3259(4) 0.6808(6) 0.0153(9) Uani 1 1 d . U . . .
C8 C 0.4043(10) 0.2798(4) 0.7342(6) 0.0158(11) Uani 1 1 d . U . . .
H8A H 0.3400 0.2527 0.6993 0.019 Uiso 1 1 calc R U . . .
C9 C 0.4231(10) 0.2745(4) 0.8362(6) 0.0162(11) Uani 1 1 d . U . . .
C10 C 0.5223(10) 0.3146(4) 0.8854(6) 0.0168(11) Uani 1 1 d . U . . .
H10A H 0.5374 0.3095 0.9558 0.020 Uiso 1 1 calc R U . . .
C11 C 0.6001(10) 0.3614(4) 0.8363(6) 0.0168(11) Uani 1 1 d . U . . .
C12 C 0.5747(10) 0.3673(4) 0.7319(6) 0.0155(9) Uani 1 1 d . U . . .
C13 C 0.3891(12) 0.3175(5) 0.2960(7) 0.025(2) Uani 1 1 d . . . . .
C14 C 0.2912(12) 0.3661(5) 0.2484(7) 0.027(2) Uani 1 1 d . . . . .
H14A H 0.2125 0.3763 0.2947 0.040 Uiso 1 1 calc R U . . .
H14B H 0.3481 0.4033 0.2344 0.040 Uiso 1 1 calc R U . . .
H14C H 0.2496 0.3500 0.1854 0.040 Uiso 1 1 calc R U . . .
C15 C 0.5117(14) 0.3012(7) 0.2248(9) 0.044(3) Uani 1 1 d . . . . .
H15A H 0.5743 0.2698 0.2561 0.066 Uiso 1 1 calc R U . . .
H15B H 0.4707 0.2850 0.1617 0.066 Uiso 1 1 calc R U . . .
H15C H 0.5691 0.3383 0.2107 0.066 Uiso 1 1 calc R U . . .
C16 C 0.2988(15) 0.2590(5) 0.3136(8) 0.036(3) Uani 1 1 d . . . . .
H16A H 0.3605 0.2271 0.3443 0.053 Uiso 1 1 calc R U . . .
H16B H 0.2181 0.2686 0.3586 0.053 Uiso 1 1 calc R U . . .
H16C H 0.2601 0.2440 0.2490 0.053 Uiso 1 1 calc R U . . .
C17 C 0.3431(12) 0.2258(5) 0.8995(6) 0.023(2) Uani 1 1 d . . . . .
C18 C 0.2385(13) 0.1871(5) 0.8364(7) 0.030(3) Uani 1 1 d . . . . .
H18A H 0.1903 0.1569 0.8796 0.045 Uiso 1 1 calc R U . . .
H18B H 0.1653 0.2141 0.8051 0.045 Uiso 1 1 calc R U . . .
H18C H 0.2925 0.1655 0.7839 0.045 Uiso 1 1 calc R U . . .
C19 C 0.4566(13) 0.1825(6) 0.9501(9) 0.034(3) Uani 1 1 d . . . . .
H19A H 0.5246 0.2070 0.9909 0.052 Uiso 1 1 calc R U . . .
H19B H 0.4066 0.1527 0.9932 0.052 Uiso 1 1 calc R U . . .
H19C H 0.5104 0.1602 0.8981 0.052 Uiso 1 1 calc R U . . .
C20 C 0.2509(13) 0.2588(6) 0.9803(8) 0.036(3) Uani 1 1 d . . . . .
H20A H 0.3145 0.2844 1.0229 0.053 Uiso 1 1 calc R U . . .
H20B H 0.1779 0.2850 0.9472 0.053 Uiso 1 1 calc R U . . .
H20C H 0.2021 0.2279 1.0220 0.053 Uiso 1 1 calc R U . . .
C21 C 0.7134(10) 0.4734(4) 0.4704(6) 0.0181(10) Uani 1 1 d . U . . .
C22 C 0.6595(11) 0.5341(5) 0.4558(7) 0.0192(10) Uani 1 1 d . U . . .
C23 C 0.5037(11) 0.5446(5) 0.4413(7) 0.0208(11) Uani 1 1 d . U . . .
H23A H 0.4385 0.5105 0.4396 0.025 Uiso 1 1 calc R U . . .
C24 C 0.4517(11) 0.6032(5) 0.4303(7) 0.0227(12) Uani 1 1 d . U . . .
H24A H 0.3506 0.6098 0.4194 0.027 Uiso 1 1 calc R U . . .
C25 C 0.5464(11) 0.6537(5) 0.4351(7) 0.0231(12) Uani 1 1 d . U . . .
H25A H 0.5074 0.6943 0.4308 0.028 Uiso 1 1 calc R U . . .
C26 C 0.6926(11) 0.6464(5) 0.4457(7) 0.0213(11) Uani 1 1 d . U . . .
H26A H 0.7545 0.6815 0.4451 0.026 Uiso 1 1 calc R U . . .
C27 C 0.7535(11) 0.5862(5) 0.4577(7) 0.0189(10) Uani 1 1 d . U . . .
C28 C 0.9050(11) 0.5771(5) 0.4690(7) 0.0189(10) Uani 1 1 d . U . . .
C29 C 0.9613(11) 0.5173(5) 0.4825(7) 0.0198(10) Uani 1 1 d . U . . .
C30 C 1.1161(11) 0.5056(5) 0.4969(7) 0.0223(11) Uani 1 1 d . U . . .
H30A H 1.1826 0.5392 0.4975 0.027 Uiso 1 1 calc R U . . .
C31 C 1.1654(11) 0.4476(5) 0.5092(8) 0.0245(12) Uani 1 1 d . U . . .
H31A H 1.2666 0.4411 0.5200 0.029 Uiso 1 1 calc R U . . .
C32 C 1.0702(11) 0.3953(5) 0.5067(7) 0.0249(12) Uani 1 1 d . U . . .
H32A H 1.1085 0.3549 0.5144 0.030 Uiso 1 1 calc R U . . .
C33 C 0.9239(11) 0.4037(5) 0.4932(7) 0.0226(11) Uani 1 1 d . U . . .
H33A H 0.8608 0.3690 0.4912 0.027 Uiso 1 1 calc R U . . .
C34 C 0.8652(11) 0.4650(4) 0.4819(7) 0.0198(10) Uani 1 1 d . U . . .
C35 C 1.0049(11) 0.6317(5) 0.4621(7) 0.022(2) Uani 1 1 d . . . . .
C36 C 1.0322(11) 0.6571(5) 0.3663(8) 0.027(2) Uani 1 1 d . . . . .
H36A H 0.9878 0.6390 0.3085 0.032 Uiso 1 1 calc R U . . .
C37 C 1.1218(11) 0.7074(5) 0.3550(8) 0.027(2) Uani 1 1 d . . . . .
H37A H 1.1396 0.7235 0.2898 0.033 Uiso 1 1 calc R U . . .
C38 C 1.1853(13) 0.7345(6) 0.4380(10) 0.038(3) Uani 1 1 d . . . . .
H38A H 1.2447 0.7700 0.4300 0.046 Uiso 1 1 calc R U . . .
C39 C 1.1636(15) 0.7104(6) 0.5335(9) 0.042(3) Uani 1 1 d . . . . .
H39A H 1.2106 0.7283 0.5904 0.050 Uiso 1 1 calc R U . . .
C40 C 1.0710(13) 0.6590(6) 0.5452(9) 0.035(3) Uani 1 1 d . . . . .
H40A H 1.0539 0.6429 0.6105 0.042 Uiso 1 1 calc R U . . .
C41 C 0.7047(10) 0.4012(5) 0.8928(6) 0.0182(11) Uani 1 1 d . U . . .
C42 C 0.8533(10) 0.3984(5) 0.8723(6) 0.0194(10) Uani 1 1 d . U . . .
C43 C 0.9095(11) 0.3593(5) 0.7949(7) 0.0209(11) Uani 1 1 d . U . . .
H43A H 0.8445 0.3336 0.7578 0.025 Uiso 1 1 calc R U . . .
C44 C 1.0549(11) 0.3580(5) 0.7730(7) 0.0225(12) Uani 1 1 d . U . . .
H44A H 1.0892 0.3310 0.7221 0.027 Uiso 1 1 calc R U . . .
C45 C 1.1543(11) 0.3966(5) 0.8256(7) 0.0231(12) Uani 1 1 d . U . . .
H45A H 1.2542 0.3967 0.8081 0.028 Uiso 1 1 calc R U . . .
C46 C 1.1062(11) 0.4338(5) 0.9018(7) 0.0223(11) Uani 1 1 d . U . . .
H46A H 1.1745 0.4580 0.9386 0.027 Uiso 1 1 calc R U . . .
C47 C 0.9545(11) 0.4371(5) 0.9276(7) 0.0199(10) Uani 1 1 d . U . . .
C48 C 0.9067(10) 0.4745(5) 1.0079(6) 0.0189(11) Uani 1 1 d . U . . .
C49 C 0.7565(10) 0.4749(5) 1.0309(6) 0.0188(10) Uani 1 1 d . U . . .
C50 C 0.7001(11) 0.5115(5) 1.1112(7) 0.0207(11) Uani 1 1 d . U . . .
H50A H 0.7661 0.5351 1.1510 0.025 Uiso 1 1 calc R U . . .
C51 C 0.5567(11) 0.5141(5) 1.1330(7) 0.0217(12) Uani 1 1 d . U . . .
H51A H 0.5239 0.5377 1.1886 0.026 Uiso 1 1 calc R U . . .
C52 C 0.4569(10) 0.4814(5) 1.0722(6) 0.0212(11) Uani 1 1 d . U . . .
H52A H 0.3558 0.4852 1.0849 0.025 Uiso 1 1 calc R U . . .
C53 C 0.5023(11) 0.4442(5) 0.9949(7) 0.0194(11) Uani 1 1 d . U . . .
H53A H 0.4329 0.4216 0.9563 0.023 Uiso 1 1 calc R U . . .
C54 C 0.6556(10) 0.4391(4) 0.9721(7) 0.0179(10) Uani 1 1 d . U . . .
C55 C 1.0104(11) 0.5129(5) 1.0680(7) 0.021(2) Uani 1 1 d . . . . .
C56 C 1.0672(11) 0.5667(5) 1.0281(7) 0.025(2) Uani 1 1 d . . . . .
H56A H 1.0378 0.5795 0.9625 0.030 Uiso 1 1 calc R U . . .
C57 C 1.1655(12) 0.6018(6) 1.0816(9) 0.033(3) Uani 1 1 d . . . . .
H57A H 1.2048 0.6383 1.0530 0.039 Uiso 1 1 calc R U . . .
C58 C 1.2072(12) 0.5835(6) 1.1786(8) 0.034(3) Uani 1 1 d . . . . .
H58A H 1.2735 0.6080 1.2167 0.041 Uiso 1 1 calc R U . . .
C59 C 1.1515(12) 0.5295(6) 1.2192(8) 0.033(3) Uani 1 1 d . . . . .
H59A H 1.1797 0.5169 1.2851 0.040 Uiso 1 1 calc R U . . .
C60 C 1.0547(11) 0.4940(6) 1.1633(7) 0.028(2) Uani 1 1 d . . . . .
H60A H 1.0185 0.4565 1.1904 0.034 Uiso 1 1 calc R U . . .
O1 O 0.5508(18) 0.5249(11) 0.754(2) 0.087(4) Uani 0.5 1 d D U P A 1
C62 C 0.338(4) 0.5798(14) 0.733(3) 0.087(4) Uani 0.5 1 d D U P A 1
H62A H 0.3658 0.6107 0.6817 0.105 Uiso 0.5 1 calc R U P A 1
H62B H 0.2307 0.5765 0.7341 0.105 Uiso 0.5 1 calc R U P A 1
C63 C 0.397(2) 0.598(2) 0.836(3) 0.087(4) Uani 0.5 1 d D U P A 1
H63A H 0.3596 0.5717 0.8911 0.105 Uiso 0.5 1 calc R U P A 1
H63B H 0.3832 0.6421 0.8520 0.105 Uiso 0.5 1 calc R U P A 1
O1A O 0.5533(17) 0.5404(12) 0.725(2) 0.087(4) Uani 0.5 1 d D U P A 2
C62A C 0.299(3) 0.5649(14) 0.750(4) 0.087(4) Uani 0.5 1 d D U P A 2
H62C H 0.2472 0.5508 0.8103 0.105 Uiso 0.5 1 calc R U P A 2
H62D H 0.2287 0.5784 0.6972 0.105 Uiso 0.5 1 calc R U P A 2
C63A C 0.414(3) 0.6135(15) 0.773(3) 0.087(4) Uani 0.5 1 d D U P A 2
H63C H 0.3782 0.6417 0.8259 0.105 Uiso 0.5 1 calc R U P A 2
H63D H 0.4332 0.6382 0.7119 0.105 Uiso 0.5 1 calc R U P A 2
C61 C 0.4071(18) 0.5175(9) 0.7113(17) 0.087(4) Uani 1 1 d D U . . .
H61A H 0.3538 0.4836 0.7445 0.104 Uiso 0.5 1 calc R U P A 1
H61B H 0.4109 0.5094 0.6381 0.104 Uiso 0.5 1 calc R U P A 1
H61C H 0.3956 0.4783 0.7488 0.104 Uiso 0.5 1 calc R U P A 2
H61D H 0.3878 0.5092 0.6391 0.104 Uiso 0.5 1 calc R U P A 2
C64 C 0.553(2) 0.5824(9) 0.8087(16) 0.087(4) Uani 1 1 d D U . . .
H64A H 0.5947 0.6156 0.7666 0.105 Uiso 0.5 1 calc R U P A 1
H64B H 0.6140 0.5782 0.8704 0.105 Uiso 0.5 1 calc R U P A 1
H64C H 0.6381 0.6105 0.8099 0.105 Uiso 0.5 1 calc R U P A 2
H64D H 0.5433 0.5613 0.8744 0.105 Uiso 0.5 1 calc R U P A 2
O2 O 0.170(3) 0.7111(10) 0.8934(18) 0.081(3) Uani 0.5 1 d D U P B 1
C65 C 0.125(4) 0.7267(8) 0.796(2) 0.080(3) Uani 0.5 1 d D U P B 1
H65A H 0.0376 0.7021 0.7786 0.096 Uiso 0.5 1 calc R U P B 1
H65B H 0.2026 0.7151 0.7485 0.096 Uiso 0.5 1 calc R U P B 1
O2A O 0.081(3) 0.7165(10) 0.8901(19) 0.080(3) Uani 0.5 1 d D U P B 2
C65A C 0.087(4) 0.7247(7) 0.786(2) 0.080(3) Uani 0.5 1 d D U P B 2
H65C H -0.0001 0.7077 0.7514 0.096 Uiso 0.5 1 calc R U P B 2
H65D H 0.1756 0.7061 0.7575 0.096 Uiso 0.5 1 calc R U P B 2
C66 C 0.091(2) 0.7929(7) 0.7817(15) 0.080(3) Uani 1 1 d D U . . .
H66A H 0.1632 0.8134 0.7386 0.096 Uiso 0.5 1 calc R U P B 1
H66B H -0.0075 0.7985 0.7516 0.096 Uiso 0.5 1 calc R U P B 1
H66C H 0.0023 0.8086 0.7469 0.096 Uiso 0.5 1 calc R U P B 2
H66D H 0.1768 0.8068 0.7439 0.096 Uiso 0.5 1 calc R U P B 2
C67 C 0.097(2) 0.8169(8) 0.8859(11) 0.079(3) Uani 1 1 d D U . . .
H67A H 0.1703 0.8503 0.8918 0.095 Uiso 1 1 calc R U . . .
H67B H 0.0014 0.8333 0.9061 0.095 Uiso 1 1 calc R U . . .
C68 C 0.139(2) 0.7637(7) 0.9495(15) 0.080(3) Uani 1 1 d D U . . .
H68A H 0.2255 0.7749 0.9906 0.096 Uiso 0.5 1 calc R U P B 1
H68B H 0.0587 0.7543 0.9961 0.096 Uiso 0.5 1 calc R U P B 1
H68C H 0.2459 0.7600 0.9574 0.096 Uiso 0.5 1 calc R U P B 2
H68D H 0.0936 0.7655 1.0167 0.096 Uiso 0.5 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 2.091(8) . ?
Ga1 O1 2.274(18) . ?
Ga1 O1A 2.317(19) . ?
N1 C12 1.387(12) . ?
N1 C1 1.389(11) . ?
C1 C6 1.410(14) . ?
C1 C2 1.422(12) . ?
C2 C3 1.388(13) . ?
C2 C21 1.476(14) . ?
C3 C4 1.372(14) . ?
C3 H3A 0.9500 . ?
C4 C5 1.396(13) . ?
C4 C13 1.546(12) . ?
C5 C6 1.397(12) . ?
C5 H5A 0.9500 . ?
C6 C7 1.446(12) . ?
C7 C12 1.411(13) . ?
C7 C8 1.418(13) . ?
C8 C9 1.368(12) . ?
C8 H8A 0.9500 . ?
C9 C10 1.414(13) . ?
C9 C17 1.541(13) . ?
C10 C11 1.405(13) . ?
C10 H10A 0.9500 . ?
C11 C12 1.410(12) . ?
C11 C41 1.488(12) . ?
C13 C14 1.518(14) . ?
C13 C15 1.521(16) . ?
C13 C16 1.533(16) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.520(14) . ?
C17 C20 1.551(15) . ?
C17 C19 1.551(15) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.416(14) . ?
C21 C34 1.415(13) . ?
C22 C27 1.422(14) . ?
C22 C23 1.462(14) . ?
C23 C24 1.363(15) . ?
C23 H23A 0.9500 . ?
C24 C25 1.399(15) . ?
C24 H24A 0.9500 . ?
C25 C26 1.360(14) . ?
C25 H25A 0.9500 . ?
C26 C27 1.426(14) . ?
C26 H26A 0.9500 . ?
C27 C28 1.413(14) . ?
C28 C29 1.406(15) . ?
C28 C35 1.501(14) . ?
C29 C34 1.437(14) . ?
C29 C30 1.455(14) . ?
C30 C31 1.345(14) . ?
C30 H30A 0.9500 . ?
C31 C32 1.431(15) . ?
C31 H31A 0.9500 . ?
C32 C33 1.367(14) . ?
C32 H32A 0.9500 . ?
C33 C34 1.438(14) . ?
C33 H33A 0.9500 . ?
C35 C40 1.385(16) . ?
C35 C36 1.411(14) . ?
C36 C37 1.376(15) . ?
C36 H36A 0.9500 . ?
C37 C38 1.373(17) . ?
C37 H37A 0.9500 . ?
C38 C39 1.388(19) . ?
C38 H38A 0.9500 . ?
C39 C40 1.411(18) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 C42 1.398(13) . ?
C41 C54 1.413(13) . ?
C42 C43 1.433(13) . ?
C42 C47 1.446(13) . ?
C43 C44 1.371(14) . ?
C43 H43A 0.9500 . ?
C44 C45 1.417(13) . ?
C44 H44A 0.9500 . ?
C45 C46 1.371(14) . ?
C45 H45A 0.9500 . ?
C46 C47 1.441(14) . ?
C46 H46A 0.9500 . ?
C47 C48 1.414(13) . ?
C48 C49 1.417(13) . ?
C48 C55 1.490(13) . ?
C49 C50 1.432(13) . ?
C49 C54 1.433(13) . ?
C50 C51 1.354(14) . ?
C50 H50A 0.9500 . ?
C51 C52 1.406(13) . ?
C51 H51A 0.9500 . ?
C52 C53 1.374(13) . ?
C52 H52A 0.9500 . ?
C53 C54 1.449(14) . ?
C53 H53A 0.9500 . ?
C55 C56 1.385(15) . ?
C55 C60 1.387(14) . ?
C56 C57 1.374(15) . ?
C56 H56A 0.9500 . ?
C57 C58 1.397(17) . ?
C57 H57A 0.9500 . ?
C58 C59 1.388(18) . ?
C58 H58A 0.9500 . ?
C59 C60 1.386(15) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
O1 C61 1.441(16) . ?
O1 C64 1.441(16) . ?
C62 C63 1.519(19) . ?
C62 C61 1.520(19) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.520(19) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
O1A C61 1.441(16) . ?
O1A C64 1.441(16) . ?
C62A C61 1.519(19) . ?
C62A C63A 1.519(19) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
C63A C64 1.520(19) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 H61C 0.9900 . ?
C61 H61D 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 H64C 0.9900 . ?
C64 H64D 0.9900 . ?
O2 C68 1.393(17) . ?
O2 C65 1.395(17) . ?
C65 C66 1.479(16) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
O2A C65A 1.394(17) . ?
O2A C68 1.395(17) . ?
C65A C66 1.477(16) . ?
C65A H65C 0.9900 . ?
C65A H65D 0.9900 . ?
C66 C67 1.479(15) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 H66C 0.9900 . ?
C66 H66D 0.9900 . ?
C67 C68 1.477(15) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 H68C 0.9900 . ?
C68 H68D 0.9900 . ?

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
N1 Ga1 O1 83.5(5) . . ?
N1 Ga1 O1A 88.4(5) . . ?
C12 N1 C1 106.4(7) . . ?
C12 N1 Ga1 126.2(5) . . ?
C1 N1 Ga1 126.8(6) . . ?
N1 C1 C6 111.2(7) . . ?
N1 C1 C2 128.6(9) . . ?
C6 C1 C2 120.1(8) . . ?
C3 C2 C1 116.2(9) . . ?
C3 C2 C21 124.0(8) . . ?
C1 C2 C21 119.8(8) . . ?
C4 C3 C2 124.8(8) . . ?
C4 C3 H3A 117.6 . . ?
C2 C3 H3A 117.6 . . ?
C3 C4 C5 118.6(8) . . ?
C3 C4 C13 119.9(8) . . ?
C5 C4 C13 121.3(9) . . ?
C4 C5 C6 119.5(9) . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 H5A 120.3 . . ?
C5 C6 C1 120.6(8) . . ?
C5 C6 C7 134.0(9) . . ?
C1 C6 C7 105.4(7) . . ?
C12 C7 C8 120.7(7) . . ?
C12 C7 C6 106.6(8) . . ?
C8 C7 C6 132.7(8) . . ?
C9 C8 C7 119.7(8) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C8 C9 C10 118.7(8) . . ?
C8 C9 C17 122.8(8) . . ?
C10 C9 C17 118.5(7) . . ?
C11 C10 C9 123.9(8) . . ?
C11 C10 H10A 118.1 . . ?
C9 C10 H10A 118.1 . . ?
C10 C11 C12 116.2(8) . . ?
C10 C11 C41 120.9(8) . . ?
C12 C11 C41 122.9(8) . . ?
N1 C12 C11 128.8(8) . . ?
N1 C12 C7 110.4(7) . . ?
C11 C12 C7 120.6(8) . . ?
C14 C13 C15 110.0(9) . . ?
C14 C13 C16 108.4(9) . . ?
C15 C13 C16 108.0(10) . . ?
C14 C13 C4 109.5(8) . . ?
C15 C13 C4 108.5(9) . . ?
C16 C13 C4 112.3(8) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C9 112.3(7) . . ?
C18 C17 C20 106.7(9) . . ?
C9 C17 C20 109.3(8) . . ?
C18 C17 C19 108.9(9) . . ?
C9 C17 C19 109.1(8) . . ?
C20 C17 C19 110.5(8) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C34 118.6(8) . . ?
C22 C21 C2 121.0(8) . . ?
C34 C21 C2 120.4(8) . . ?
C21 C22 C27 121.5(9) . . ?
C21 C22 C23 120.2(9) . . ?
C27 C22 C23 118.3(9) . . ?
C24 C23 C22 120.0(9) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C25 120.4(10) . . ?
C23 C24 H24A 119.8 . . ?
C25 C24 H24A 119.8 . . ?
C26 C25 C24 121.8(9) . . ?
C26 C25 H25A 119.1 . . ?
C24 C25 H25A 119.1 . . ?
C25 C26 C27 120.3(9) . . ?
C25 C26 H26A 119.8 . . ?
C27 C26 H26A 119.8 . . ?
C28 C27 C22 119.3(9) . . ?
C28 C27 C26 121.7(9) . . ?
C22 C27 C26 119.0(9) . . ?
C29 C28 C27 120.3(9) . . ?
C29 C28 C35 120.6(9) . . ?
C27 C28 C35 119.1(8) . . ?
C28 C29 C34 120.0(9) . . ?
C28 C29 C30 122.3(9) . . ?
C34 C29 C30 117.7(9) . . ?
C31 C30 C29 120.4(9) . . ?
C31 C30 H30A 119.8 . . ?
C29 C30 H30A 119.8 . . ?
C30 C31 C32 122.0(9) . . ?
C30 C31 H31A 119.0 . . ?
C32 C31 H31A 119.0 . . ?
C33 C32 C31 119.9(10) . . ?
C33 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C32 C33 C34 120.3(10) . . ?
C32 C33 H33A 119.9 . . ?
C34 C33 H33A 119.9 . . ?
C21 C34 C29 120.3(8) . . ?
C21 C34 C33 120.0(8) . . ?
C29 C34 C33 119.7(9) . . ?
C40 C35 C36 118.2(10) . . ?
C40 C35 C28 123.4(9) . . ?
C36 C35 C28 118.4(9) . . ?
C37 C36 C35 121.3(10) . . ?
C37 C36 H36A 119.4 . . ?
C35 C36 H36A 119.4 . . ?
C38 C37 C36 120.0(10) . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C37 C38 C39 120.6(12) . . ?
C37 C38 H38A 119.7 . . ?
C39 C38 H38A 119.7 . . ?
C38 C39 C40 119.3(11) . . ?
C38 C39 H39A 120.3 . . ?
C40 C39 H39A 120.3 . . ?
C35 C40 C39 120.5(11) . . ?
C35 C40 H40A 119.7 . . ?
C39 C40 H40A 119.7 . . ?
C42 C41 C54 119.5(8) . . ?
C42 C41 C11 120.3(8) . . ?
C54 C41 C11 120.1(8) . . ?
C41 C42 C43 121.8(8) . . ?
C41 C42 C47 120.0(8) . . ?
C43 C42 C47 118.2(8) . . ?
C44 C43 C42 121.6(8) . . ?
C44 C43 H43A 119.2 . . ?
C42 C43 H43A 119.2 . . ?
C43 C44 C45 120.5(9) . . ?
C43 C44 H44A 119.7 . . ?
C45 C44 H44A 119.7 . . ?
C46 C45 C44 120.0(9) . . ?
C46 C45 H45A 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C45 C46 C47 121.7(9) . . ?
C45 C46 H46A 119.2 . . ?
C47 C46 H46A 119.2 . . ?
C48 C47 C46 121.1(8) . . ?
C48 C47 C42 120.8(9) . . ?
C46 C47 C42 118.0(8) . . ?
C47 C48 C49 118.5(8) . . ?
C47 C48 C55 121.4(8) . . ?
C49 C48 C55 120.1(8) . . ?
C48 C49 C50 121.7(8) . . ?
C48 C49 C54 120.4(8) . . ?
C50 C49 C54 117.9(8) . . ?
C51 C50 C49 122.9(9) . . ?
C51 C50 H50A 118.5 . . ?
C49 C50 H50A 118.5 . . ?
C50 C51 C52 119.2(9) . . ?
C50 C51 H51A 120.4 . . ?
C52 C51 H51A 120.4 . . ?
C53 C52 C51 121.4(9) . . ?
C53 C52 H52A 119.3 . . ?
C51 C52 H52A 119.3 . . ?
C52 C53 C54 120.4(9) . . ?
C52 C53 H53A 119.8 . . ?
C54 C53 H53A 119.8 . . ?
C41 C54 C49 120.6(9) . . ?
C41 C54 C53 121.3(8) . . ?
C49 C54 C53 118.1(8) . . ?
C56 C55 C60 119.3(9) . . ?
C56 C55 C48 120.4(8) . . ?
C60 C55 C48 120.3(9) . . ?
C57 C56 C55 121.1(10) . . ?
C57 C56 H56A 119.5 . . ?
C55 C56 H56A 119.5 . . ?
C56 C57 C58 119.5(11) . . ?
C56 C57 H57A 120.2 . . ?
C58 C57 H57A 120.2 . . ?
C57 C58 C59 119.9(9) . . ?
C57 C58 H58A 120.0 . . ?
C59 C58 H58A 120.0 . . ?
C60 C59 C58 119.8(10) . . ?
C60 C59 H59A 120.1 . . ?
C58 C59 H59A 120.1 . . ?
C59 C60 C55 120.4(11) . . ?
C59 C60 H60A 119.8 . . ?
C55 C60 H60A 119.8 . . ?
C61 O1 C64 107.6(15) . . ?
C61 O1 Ga1 129.2(12) . . ?
C64 O1 Ga1 118.5(12) . . ?
C63 C62 C61 105(2) . . ?
C63 C62 H62A 110.8 . . ?
C61 C62 H62A 110.8 . . ?
C63 C62 H62B 110.8 . . ?
C61 C62 H62B 110.8 . . ?
H62A C62 H62B 108.9 . . ?
C62 C63 C64 93(2) . . ?
C62 C63 H63A 113.1 . . ?
C64 C63 H63A 113.1 . . ?
C62 C63 H63B 113.0 . . ?
C64 C63 H63B 113.0 . . ?
H63A C63 H63B 110.4 . . ?
C61 O1A C64 107.6(15) . . ?
C61 O1A Ga1 126.3(13) . . ?
C64 O1A Ga1 116.0(13) . . ?
C61 C62A C63A 94.7(19) . . ?
C61 C62A H62C 112.8 . . ?
C63A C62A H62C 112.8 . . ?
C61 C62A H62D 112.8 . . ?
C63A C62A H62D 112.8 . . ?
H62C C62A H62D 110.3 . . ?
C62A C63A C64 110(2) . . ?
C62A C63A H63C 109.7 . . ?
C64 C63A H63C 109.7 . . ?
C62A C63A H63D 109.7 . . ?
C64 C63A H63D 109.7 . . ?
H63C C63A H63D 108.2 . . ?
O1A C61 C62A 109.9(17) . . ?
O1 C61 C62 102.1(18) . . ?
O1 C61 H61A 111.3 . . ?
C62 C61 H61A 111.3 . . ?
O1 C61 H61B 111.3 . . ?
C62 C61 H61B 111.3 . . ?
H61A C61 H61B 109.2 . . ?
O1A C61 H61C 109.7 . . ?
C62A C61 H61C 109.7 . . ?
O1A C61 H61D 109.7 . . ?
C62A C61 H61D 109.7 . . ?
H61C C61 H61D 108.2 . . ?
O1 C64 C63 107.6(19) . . ?
O1A C64 C63A 92.6(19) . . ?
O1 C64 H64A 110.2 . . ?
C63 C64 H64A 110.2 . . ?
O1 C64 H64B 110.2 . . ?
C63 C64 H64B 110.2 . . ?
H64A C64 H64B 108.5 . . ?
O1A C64 H64C 113.2 . . ?
C63A C64 H64C 113.2 . . ?
O1A C64 H64D 113.2 . . ?
C63A C64 H64D 113.2 . . ?
H64C C64 H64D 110.5 . . ?
C68 O2 C65 104(2) . . ?
O2 C65 C66 115(2) . . ?
O2 C65 H65A 108.6 . . ?
C66 C65 H65A 108.6 . . ?
O2 C65 H65B 108.6 . . ?
C66 C65 H65B 108.6 . . ?
H65A C65 H65B 107.6 . . ?
C65A O2A C68 117(2) . . ?
O2A C65A C66 100(2) . . ?
O2A C65A H65C 111.8 . . ?
C66 C65A H65C 111.8 . . ?
O2A C65A H65D 111.8 . . ?
C66 C65A H65D 111.8 . . ?
H65C C65A H65D 109.6 . . ?
C65A C66 C67 108.3(18) . . ?
C67 C66 C65 102.3(18) . . ?
C67 C66 H66A 111.3 . . ?
C65 C66 H66A 111.3 . . ?
C67 C66 H66B 111.3 . . ?
C65 C66 H66B 111.3 . . ?
H66A C66 H66B 109.2 . . ?
C65A C66 H66C 110.0 . . ?
C67 C66 H66C 110.0 . . ?
C65A C66 H66D 110.0 . . ?
C67 C66 H66D 110.0 . . ?
H66C C66 H66D 108.4 . . ?
C68 C67 C66 105.6(13) . . ?
C68 C67 H67A 110.6 . . ?
C66 C67 H67A 110.6 . . ?
C68 C67 H67B 110.6 . . ?
C66 C67 H67B 110.6 . . ?
H67A C67 H67B 108.7 . . ?
O2 C68 C67 112.7(16) . . ?
O2A C68 C67 98.7(16) . . ?
O2 C68 H68A 109.0 . . ?
C67 C68 H68A 109.1 . . ?
O2 C68 H68B 109.1 . . ?
C67 C68 H68B 109.1 . . ?
H68A C68 H68B 107.8 . . ?
O2A C68 H68C 112.0 . . ?
C67 C68 H68C 112.0 . . ?
O2A C68 H68D 112.0 . . ?
C67 C68 H68D 112.0 . . ?
H68C C68 H68D 109.7 . . ?

_refine_diff_density_max         0.980
_refine_diff_density_min         -1.462
_refine_diff_density_rms         0.135



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2090239'
loop_
_audit_author_name
_audit_author_address
'Gengwen Tan'
;Soochow University
China
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2021-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H64 K N O2'
_chemical_formula_weight         966.30

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'
K K 0.2009 0.2494 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.3228(12)
_cell_length_b                   14.5543(11)
_cell_length_c                   14.8790(11)
_cell_angle_alpha                66.692(2)
_cell_angle_beta                 66.937(2)
_cell_angle_gamma                74.731(2)
_cell_volume                     2599.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9972
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      25.33

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             1028
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.151
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5851
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60726
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.821
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9502
_reflns_number_gt                6957
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0632P)²+0.1280P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9502
_refine_ls_number_parameters     655
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1329
_refine_ls_wR_factor_gt          0.1194
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
K1 K 0.25183(3) 0.37236(3) 0.46879(3) 0.02863(14) Uani 1 1 d . . . . .
N1 N 0.22986(11) 0.54684(11) 0.51123(11) 0.0184(3) Uani 1 1 d . . . . .
O1 O 0.19624(12) 0.22328(10) 0.44187(11) 0.0349(4) Uani 1 1 d . . . . .
O2 O 0.39870(11) 0.22583(11) 0.52888(11) 0.0369(4) Uani 1 1 d . . . . .
C1 C 0.17502(14) 0.57692(13) 0.59705(13) 0.0177(4) Uani 1 1 d . . . . .
C2 C 0.13323(14) 0.51660(13) 0.70137(14) 0.0194(4) Uani 1 1 d . . . . .
C3 C 0.08220(14) 0.56484(13) 0.77458(14) 0.0211(4) Uani 1 1 d . . . . .
H3 H 0.0529 0.5244 0.8442 0.025 Uiso 1 1 calc R U . . .
C4 C 0.07097(14) 0.67015(13) 0.75242(13) 0.0191(4) Uani 1 1 d . . . . .
C5 C 0.11234(14) 0.72868(13) 0.65048(13) 0.0191(4) Uani 1 1 d . . . . .
H5 H 0.1067 0.7998 0.6326 0.023 Uiso 1 1 calc R U . . .
C6 C 0.16260(14) 0.68339(13) 0.57338(13) 0.0177(4) Uani 1 1 d . . . . .
C7 C 0.21312(14) 0.72253(13) 0.46418(13) 0.0171(4) Uani 1 1 d . . . . .
C8 C 0.22439(14) 0.82041(13) 0.39374(13) 0.0181(4) Uani 1 1 d . . . . .
H8 H 0.1962 0.8768 0.4174 0.022 Uiso 1 1 calc R U . . .
C9 C 0.27656(14) 0.83511(13) 0.28966(13) 0.0190(4) Uani 1 1 d . . . . .
C10 C 0.31875(14) 0.74891(13) 0.25871(14) 0.0204(4) Uani 1 1 d . . . . .
H10 H 0.3567 0.7588 0.1878 0.024 Uiso 1 1 calc R U . . .
C11 C 0.30824(14) 0.65075(13) 0.32536(14) 0.0193(4) Uani 1 1 d . . . . .
C12 C 0.25279(14) 0.63600(13) 0.43141(13) 0.0174(4) Uani 1 1 d . . . . .
C13 C 0.01626(15) 0.71406(14) 0.84123(14) 0.0229(4) Uani 1 1 d . . . . .
C14 C -0.09595(16) 0.69433(16) 0.89085(16) 0.0342(5) Uani 1 1 d . . . . .
H14A H -0.1302 0.7248 0.8383 0.051 Uiso 1 1 calc R U . . .
H14B H -0.1304 0.7241 0.9462 0.051 Uiso 1 1 calc R U . . .
H14C H -0.0989 0.6214 0.9198 0.051 Uiso 1 1 calc R U . . .
C15 C 0.06876(18) 0.66338(15) 0.92449(15) 0.0333(5) Uani 1 1 d . . . . .
H15A H 0.0631 0.5910 0.9534 0.050 Uiso 1 1 calc R U . . .
H15B H 0.0355 0.6934 0.9797 0.050 Uiso 1 1 calc R U . . .
H15C H 0.1411 0.6734 0.8935 0.050 Uiso 1 1 calc R U . . .
C16 C 0.01807(16) 0.82801(14) 0.80399(15) 0.0290(5) Uani 1 1 d . . . . .
H16A H 0.0891 0.8424 0.7722 0.044 Uiso 1 1 calc R U . . .
H16B H -0.0160 0.8528 0.8630 0.044 Uiso 1 1 calc R U . . .
H16C H -0.0178 0.8618 0.7529 0.044 Uiso 1 1 calc R U . . .
C17 C 0.28458(15) 0.94000(13) 0.20676(14) 0.0222(4) Uani 1 1 d . . . . .
C18 C 0.21750(17) 0.95438(15) 0.14236(16) 0.0316(5) Uani 1 1 d . . . . .
H18A H 0.1465 0.9480 0.1876 0.047 Uiso 1 1 calc R U . . .
H18B H 0.2419 0.9029 0.1085 0.047 Uiso 1 1 calc R U . . .
H18C H 0.2212 1.0215 0.0897 0.047 Uiso 1 1 calc R U . . .
C19 C 0.39601(15) 0.94998(14) 0.13482(15) 0.0274(5) Uani 1 1 d . . . . .
H19A H 0.3997 1.0175 0.0828 0.041 Uiso 1 1 calc R U . . .
H19B H 0.4195 0.8992 0.1002 0.041 Uiso 1 1 calc R U . . .
H19C H 0.4397 0.9396 0.1757 0.041 Uiso 1 1 calc R U . . .
C20 C 0.24815(17) 1.02413(14) 0.25446(15) 0.0297(5) Uani 1 1 d . . . . .
H20A H 0.2582 1.0895 0.1993 0.045 Uiso 1 1 calc R U . . .
H20B H 0.2875 1.0137 0.2995 0.045 Uiso 1 1 calc R U . . .
H20C H 0.1754 1.0232 0.2952 0.045 Uiso 1 1 calc R U . . .
C21 C 0.14553(14) 0.40432(13) 0.73510(13) 0.0197(4) Uani 1 1 d . . . . .
C22 C 0.20675(14) 0.34585(13) 0.79859(13) 0.0199(4) Uani 1 1 d . . . . .
C23 C 0.26197(15) 0.39151(14) 0.82831(14) 0.0223(4) Uani 1 1 d . . . . .
H23 H 0.2530 0.4629 0.8097 0.027 Uiso 1 1 calc R U . . .
C24 C 0.32692(15) 0.33531(15) 0.88250(14) 0.0263(5) Uani 1 1 d . . . . .
H24 H 0.3632 0.3677 0.9005 0.032 Uiso 1 1 calc R U . . .
C25 C 0.34070(15) 0.22859(14) 0.91223(14) 0.0259(5) Uani 1 1 d . . . . .
H25 H 0.3866 0.1898 0.9496 0.031 Uiso 1 1 calc R U . . .
C26 C 0.28850(15) 0.18162(14) 0.88752(14) 0.0236(4) Uani 1 1 d . . . . .
H26 H 0.2981 0.1100 0.9086 0.028 Uiso 1 1 calc R U . . .
C27 C 0.21945(14) 0.23743(13) 0.83053(13) 0.0201(4) Uani 1 1 d . . . . .
C28 C 0.16700(15) 0.18928(14) 0.80221(14) 0.0219(4) Uani 1 1 d . . . . .
C29 C 0.10397(15) 0.24710(14) 0.74163(13) 0.0211(4) Uani 1 1 d . . . . .
C30 C 0.04496(15) 0.20158(15) 0.71540(15) 0.0249(4) Uani 1 1 d . . . . .
H30 H 0.0466 0.1303 0.7417 0.030 Uiso 1 1 calc R U . . .
C31 C -0.01299(15) 0.25774(15) 0.65414(15) 0.0271(5) Uani 1 1 d . . . . .
H31 H -0.0511 0.2255 0.6380 0.032 Uiso 1 1 calc R U . . .
C32 C -0.01726(15) 0.36420(15) 0.61387(14) 0.0259(5) Uani 1 1 d . . . . .
H32 H -0.0561 0.4027 0.5689 0.031 Uiso 1 1 calc R U . . .
C33 C 0.03411(14) 0.41140(14) 0.63954(14) 0.0231(4) Uani 1 1 d . . . . .
H33 H 0.0071 0.4829 0.6366 0.028 Uiso 1 1 calc R U . . .
C34 C 0.09520(14) 0.35536(13) 0.70537(13) 0.0208(4) Uani 1 1 d . . . . .
C35 C 0.18237(16) 0.07685(14) 0.83220(15) 0.0257(5) Uani 1 1 d . . . . .
C36 C 0.13130(18) 0.01615(15) 0.93030(17) 0.0358(5) Uani 1 1 d . . . . .
H36 H 0.0858 0.0462 0.9806 0.043 Uiso 1 1 calc R U . . .
C37 C 0.1462(2) -0.08770(17) 0.9553(2) 0.0509(7) Uani 1 1 d . . . . .
H37 H 0.1108 -0.1284 1.0227 0.061 Uiso 1 1 calc R U . . .
C38 C 0.2120(2) -0.13242(17) 0.8833(3) 0.0551(8) Uani 1 1 d . . . . .
H38 H 0.2216 -0.2037 0.9006 0.066 Uiso 1 1 calc R U . . .
C39 C 0.2636(2) -0.07337(18) 0.7862(2) 0.0510(7) Uani 1 1 d . . . . .
H39 H 0.3092 -0.1040 0.7364 0.061 Uiso 1 1 calc R U . . .
C40 C 0.24943(17) 0.03057(16) 0.76057(18) 0.0369(5) Uani 1 1 d . . . . .
H40 H 0.2859 0.0707 0.6934 0.044 Uiso 1 1 calc R U . . .
C41 C 0.35362(14) 0.56529(13) 0.28360(13) 0.0192(4) Uani 1 1 d . . . . .
C42 C 0.44207(14) 0.50205(13) 0.30270(13) 0.0190(4) Uani 1 1 d . . . . .
C43 C 0.49177(15) 0.51868(14) 0.36097(13) 0.0209(4) Uani 1 1 d . . . . .
H43 H 0.4626 0.5711 0.3904 0.025 Uiso 1 1 calc R U . . .
C44 C 0.57981(15) 0.46090(14) 0.37493(14) 0.0232(4) Uani 1 1 d . . . . .
H44 H 0.6113 0.4732 0.4140 0.028 Uiso 1 1 calc R U . . .
C45 C 0.62471(15) 0.38254(14) 0.33146(14) 0.0248(4) Uani 1 1 d . . . . .
H45 H 0.6873 0.3439 0.3398 0.030 Uiso 1 1 calc R U . . .
C46 C 0.57934(15) 0.36212(14) 0.27802(14) 0.0232(4) Uani 1 1 d . . . . .
H46 H 0.6099 0.3083 0.2508 0.028 Uiso 1 1 calc R U . . .
C47 C 0.48614(14) 0.42031(13) 0.26188(13) 0.0194(4) Uani 1 1 d . . . . .
C48 C 0.43889(15) 0.40070(13) 0.20515(14) 0.0205(4) Uani 1 1 d . . . . .
C49 C 0.35240(15) 0.46497(14) 0.18332(14) 0.0221(4) Uani 1 1 d . . . . .
C50 C 0.30480(16) 0.45002(15) 0.12237(15) 0.0281(5) Uani 1 1 d . . . . .
H50 H 0.3300 0.3935 0.0988 0.034 Uiso 1 1 calc R U . . .
C51 C 0.22449(17) 0.51500(16) 0.09768(16) 0.0330(5) Uani 1 1 d . . . . .
H51 H 0.1951 0.5042 0.0560 0.040 Uiso 1 1 calc R U . . .
C52 C 0.18407(16) 0.59865(15) 0.13322(16) 0.0293(5) Uani 1 1 d . . . . .
H52 H 0.1278 0.6437 0.1153 0.035 Uiso 1 1 calc R U . . .
C53 C 0.22531(15) 0.61492(14) 0.19299(14) 0.0241(4) Uani 1 1 d . . . . .
H53 H 0.1968 0.6712 0.2168 0.029 Uiso 1 1 calc R U . . .
C54 C 0.31054(14) 0.54951(13) 0.22093(13) 0.0203(4) Uani 1 1 d . . . . .
C55 C 0.47976(15) 0.31158(14) 0.16810(14) 0.0228(4) Uani 1 1 d . . . . .
C56 C 0.44661(16) 0.21909(15) 0.23181(16) 0.0307(5) Uani 1 1 d . . . . .
H56 H 0.3996 0.2123 0.2995 0.037 Uiso 1 1 calc R U . . .
C57 C 0.48106(17) 0.13647(15) 0.19828(17) 0.0343(5) Uani 1 1 d . . . . .
H57 H 0.4576 0.0733 0.2428 0.041 Uiso 1 1 calc R U . . .
C58 C 0.54967(17) 0.14559(16) 0.10003(16) 0.0330(5) Uani 1 1 d . . . . .
H58 H 0.5731 0.0890 0.0767 0.040 Uiso 1 1 calc R U . . .
C59 C 0.58368(17) 0.23678(16) 0.03645(16) 0.0348(5) Uani 1 1 d . . . . .
H59 H 0.6313 0.2431 -0.0309 0.042 Uiso 1 1 calc R U . . .
C60 C 0.54901(17) 0.31998(15) 0.06986(15) 0.0307(5) Uani 1 1 d . . . . .
H60 H 0.5728 0.3829 0.0252 0.037 Uiso 1 1 calc R U . . .
C61 C 0.23225(19) 0.12002(16) 0.48347(19) 0.0412(6) Uani 1 1 d . . . . .
H61A H 0.2580 0.1097 0.5400 0.049 Uiso 1 1 calc R U . . .
H61B H 0.2884 0.0966 0.4292 0.049 Uiso 1 1 calc R U . . .
C62 C 0.14174(18) 0.06306(17) 0.52426(18) 0.0412(6) Uani 1 1 d . . . . .
H62A H 0.1071 0.0514 0.5992 0.049 Uiso 1 1 calc R U . . .
H62B H 0.1634 -0.0028 0.5123 0.049 Uiso 1 1 calc R U . . .
C63 C 0.07177(18) 0.13199(19) 0.46258(19) 0.0456(6) Uani 1 1 d . . . . .
H63A H 0.0628 0.0991 0.4201 0.055 Uiso 1 1 calc R U . . .
H63B H 0.0038 0.1504 0.5091 0.055 Uiso 1 1 calc R U . . .
C64 C 0.1264(2) 0.22339(19) 0.3952(2) 0.0571(7) Uani 1 1 d . . . . .
H64A H 0.1635 0.2201 0.3245 0.069 Uiso 1 1 calc R U . . .
H64B H 0.0768 0.2856 0.3908 0.069 Uiso 1 1 calc R U . . .
C65 C 0.42473(18) 0.26666(17) 0.58850(17) 0.0375(5) Uani 1 1 d . . . . .
H65A H 0.3631 0.2817 0.6440 0.045 Uiso 1 1 calc R U . . .
H65B H 0.4560 0.3295 0.5438 0.045 Uiso 1 1 calc R U . . .
C66 C 0.4998(2) 0.1865(2) 0.6336(2) 0.0526(7) Uani 1 1 d . . . . .
H66A H 0.4643 0.1359 0.6984 0.063 Uiso 1 1 calc R U . . .
H66B H 0.5454 0.2160 0.6477 0.063 Uiso 1 1 calc R U . . .
C67 C 0.55864(19) 0.14056(19) 0.54880(19) 0.0477(6) Uani 1 1 d . . . . .
H67A H 0.6150 0.1794 0.4962 0.057 Uiso 1 1 calc R U . . .
H67B H 0.5872 0.0696 0.5773 0.057 Uiso 1 1 calc R U . . .
C68 C 0.47845(17) 0.14720(17) 0.50378(18) 0.0391(6) Uani 1 1 d . . . . .
H68A H 0.5084 0.1633 0.4278 0.047 Uiso 1 1 calc R U . . .
H68B H 0.4506 0.0821 0.5337 0.047 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
K1 O1 2.7111(14) . ?
K1 O2 2.7156(16) . ?
K1 N1 2.7638(15) . ?
K1 C41 3.2385(17) . ?
K1 C33 3.2409(19) . ?
K1 C42 3.2919(18) . ?
K1 C34 3.3016(18) . ?
K1 C65 3.309(2) . ?
K1 C54 3.4847(18) . ?
N1 C12 1.379(2) . ?
N1 C1 1.384(2) . ?
O1 C61 1.419(3) . ?
O1 C64 1.423(3) . ?
O2 C68 1.439(3) . ?
O2 C65 1.439(2) . ?
C1 C2 1.417(2) . ?
C1 C6 1.424(2) . ?
C2 C3 1.387(2) . ?
C2 C21 1.491(2) . ?
C3 C4 1.413(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(2) . ?
C4 C13 1.537(2) . ?
C5 C6 1.404(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.432(2) . ?
C7 C8 1.400(2) . ?
C7 C12 1.428(2) . ?
C8 C9 1.385(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.411(2) . ?
C9 C17 1.535(2) . ?
C10 C11 1.386(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.417(2) . ?
C11 C41 1.492(2) . ?
C13 C16 1.531(3) . ?
C13 C14 1.535(3) . ?
C13 C15 1.536(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C20 1.529(3) . ?
C17 C18 1.530(3) . ?
C17 C19 1.541(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C34 1.412(3) . ?
C21 C22 1.416(3) . ?
C22 C23 1.430(3) . ?
C22 C27 1.440(2) . ?
C23 C24 1.360(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.418(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.358(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.430(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.411(3) . ?
C28 C29 1.405(3) . ?
C28 C35 1.495(3) . ?
C29 C30 1.437(3) . ?
C29 C34 1.437(2) . ?
C30 C31 1.354(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.417(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.361(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.433(3) . ?
C33 H33 1.0000 . ?
C35 C36 1.389(3) . ?
C35 C40 1.392(3) . ?
C36 C37 1.384(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.378(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.373(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.412(3) . ?
C41 C54 1.413(2) . ?
C42 C43 1.434(2) . ?
C42 C47 1.435(2) . ?
C43 C44 1.360(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.416(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.355(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.432(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.411(3) . ?
C48 C49 1.407(3) . ?
C48 C55 1.497(2) . ?
C49 C50 1.433(3) . ?
C49 C54 1.442(3) . ?
C50 C51 1.355(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.413(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.359(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.429(3) . ?
C53 H53 0.9500 . ?
C55 C56 1.382(3) . ?
C55 C60 1.386(3) . ?
C56 C57 1.381(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.382(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.371(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.388(3) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.513(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.522(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.505(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.501(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.513(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.507(3) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?

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 K1 O2 83.75(4) . . ?
O1 K1 N1 158.20(5) . . ?
O2 K1 N1 114.85(5) . . ?
O1 K1 C41 124.87(5) . . ?
O2 K1 C41 110.57(5) . . ?
N1 K1 C41 61.24(4) . . ?
O1 K1 C33 94.43(5) . . ?
O2 K1 C33 119.81(5) . . ?
N1 K1 C33 66.96(5) . . ?
C41 K1 C33 118.57(5) . . ?
O1 K1 C42 124.55(5) . . ?
O2 K1 C42 85.62(5) . . ?
N1 K1 C42 70.69(4) . . ?
C41 K1 C42 24.96(5) . . ?
C33 K1 C42 136.77(5) . . ?
O1 K1 C34 99.53(5) . . ?
O2 K1 C34 95.53(5) . . ?
N1 K1 C34 68.75(4) . . ?
C41 K1 C34 129.54(5) . . ?
C33 K1 C34 25.28(5) . . ?
C42 K1 C34 135.65(4) . . ?
O1 K1 C65 107.30(5) . . ?
O2 K1 C65 25.26(5) . . ?
N1 K1 C65 89.87(5) . . ?
C41 K1 C65 102.81(5) . . ?
C33 K1 C65 107.89(5) . . ?
C42 K1 C65 79.92(5) . . ?
C34 K1 C65 82.77(5) . . ?
O1 K1 C54 102.42(4) . . ?
O2 K1 C54 120.42(5) . . ?
N1 K1 C54 78.60(4) . . ?
C41 K1 C54 23.91(4) . . ?
C33 K1 C54 118.64(5) . . ?
C42 K1 C54 42.08(4) . . ?
C34 K1 C54 139.37(5) . . ?
C65 K1 C54 121.59(5) . . ?
C12 N1 C1 103.87(14) . . ?
C12 N1 K1 120.12(10) . . ?
C1 N1 K1 133.75(11) . . ?
C61 O1 C64 104.97(16) . . ?
C61 O1 K1 122.29(12) . . ?
C64 O1 K1 132.60(13) . . ?
C68 O2 C65 108.77(16) . . ?
C68 O2 K1 145.95(13) . . ?
C65 O2 K1 101.11(12) . . ?
N1 C1 C2 128.79(16) . . ?
N1 C1 C6 112.95(15) . . ?
C2 C1 C6 118.24(16) . . ?
C3 C2 C1 118.00(16) . . ?
C3 C2 C21 119.41(16) . . ?
C1 C2 C21 122.55(16) . . ?
C2 C3 C4 124.31(17) . . ?
C2 C3 H3 117.8 . . ?
C4 C3 H3 117.8 . . ?
C5 C4 C3 117.45(16) . . ?
C5 C4 C13 123.23(16) . . ?
C3 C4 C13 119.31(16) . . ?
C4 C5 C6 120.24(16) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 121.74(16) . . ?
C5 C6 C7 133.09(16) . . ?
C1 C6 C7 105.14(15) . . ?
C8 C7 C12 121.63(16) . . ?
C8 C7 C6 133.28(16) . . ?
C12 C7 C6 105.04(15) . . ?
C9 C8 C7 120.07(16) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 117.82(16) . . ?
C8 C9 C17 123.04(16) . . ?
C10 C9 C17 119.04(15) . . ?
C11 C10 C9 124.10(16) . . ?
C11 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
C10 C11 C12 117.96(16) . . ?
C10 C11 C41 119.55(16) . . ?
C12 C11 C41 122.48(16) . . ?
N1 C12 C11 128.65(16) . . ?
N1 C12 C7 112.99(15) . . ?
C11 C12 C7 118.36(16) . . ?
C16 C13 C14 108.03(17) . . ?
C16 C13 C15 108.42(15) . . ?
C14 C13 C15 108.43(16) . . ?
C16 C13 C4 111.97(15) . . ?
C14 C13 C4 110.30(15) . . ?
C15 C13 C4 109.60(16) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C17 C18 108.39(17) . . ?
C20 C17 C9 111.93(15) . . ?
C18 C17 C9 108.65(14) . . ?
C20 C17 C19 108.19(15) . . ?
C18 C17 C19 108.96(16) . . ?
C9 C17 C19 110.66(16) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C34 C21 C22 119.44(16) . . ?
C34 C21 C2 120.40(17) . . ?
C22 C21 C2 120.15(16) . . ?
C21 C22 C23 121.75(16) . . ?
C21 C22 C27 120.25(16) . . ?
C23 C22 C27 117.91(17) . . ?
C24 C23 C22 121.66(17) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 120.29(18) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 120.24(19) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 121.54(18) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C28 C27 C26 121.86(17) . . ?
C28 C27 C22 119.78(17) . . ?
C26 C27 C22 118.33(16) . . ?
C29 C28 C27 120.04(17) . . ?
C29 C28 C35 119.80(16) . . ?
C27 C28 C35 120.09(17) . . ?
C28 C29 C30 122.04(17) . . ?
C28 C29 C34 120.25(17) . . ?
C30 C29 C34 117.71(17) . . ?
C31 C30 C29 121.63(18) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C30 C31 C32 120.55(18) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C33 C32 C31 120.17(18) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 121.31(18) . . ?
C32 C33 K1 94.49(12) . . ?
C34 C33 K1 79.73(11) . . ?
C32 C33 H33 117.1 . . ?
C34 C33 H33 117.1 . . ?
K1 C33 H33 117.1 . . ?
C21 C34 C33 121.39(17) . . ?
C21 C34 C29 120.13(17) . . ?
C33 C34 C29 118.48(17) . . ?
C21 C34 K1 100.51(11) . . ?
C33 C34 K1 74.99(10) . . ?
C29 C34 K1 94.62(11) . . ?
C36 C35 C40 118.38(19) . . ?
C36 C35 C28 121.88(19) . . ?
C40 C35 C28 119.74(18) . . ?
C37 C36 C35 120.5(2) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C36 120.5(2) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C39 C38 C37 119.6(2) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 120.3(2) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C35 120.7(2) . . ?
C39 C40 H40 119.7 . . ?
C35 C40 H40 119.7 . . ?
C42 C41 C54 119.41(16) . . ?
C42 C41 C11 120.51(16) . . ?
C54 C41 C11 120.03(17) . . ?
C42 C41 K1 79.64(10) . . ?
C54 C41 K1 87.86(10) . . ?
C11 C41 K1 104.64(10) . . ?
C41 C42 C43 121.38(16) . . ?
C41 C42 C47 120.50(16) . . ?
C43 C42 C47 118.10(17) . . ?
C41 C42 K1 75.41(10) . . ?
C43 C42 K1 107.61(11) . . ?
C47 C42 K1 88.61(10) . . ?
C44 C43 C42 121.34(17) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C43 C44 C45 120.22(17) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C46 C45 C44 120.69(19) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 121.18(17) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C48 C47 C46 121.73(17) . . ?
C48 C47 C42 119.85(17) . . ?
C46 C47 C42 118.40(16) . . ?
C49 C48 C47 119.97(16) . . ?
C49 C48 C55 119.47(16) . . ?
C47 C48 C55 120.57(17) . . ?
C48 C49 C50 121.65(17) . . ?
C48 C49 C54 120.06(16) . . ?
C50 C49 C54 118.28(18) . . ?
C51 C50 C49 121.24(18) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C50 C51 C52 120.65(19) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C53 C52 C51 120.3(2) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C54 121.63(18) . . ?
C52 C53 H53 119.2 . . ?
C54 C53 H53 119.2 . . ?
C41 C54 C53 122.14(17) . . ?
C41 C54 C49 120.00(17) . . ?
C53 C54 C49 117.86(16) . . ?
C41 C54 K1 68.23(9) . . ?
C53 C54 K1 115.67(11) . . ?
C49 C54 K1 86.63(10) . . ?
C56 C55 C60 118.81(17) . . ?
C56 C55 C48 119.76(17) . . ?
C60 C55 C48 121.42(17) . . ?
C57 C56 C55 120.81(19) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C56 C57 C58 120.03(19) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C59 C58 C57 119.67(19) . . ?
C59 C58 H58 120.2 . . ?
C57 C58 H58 120.2 . . ?
C58 C59 C60 120.42(19) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C55 C60 C59 120.26(19) . . ?
C55 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
O1 C61 C62 106.17(19) . . ?
O1 C61 H61A 110.5 . . ?
C62 C61 H61A 110.5 . . ?
O1 C61 H61B 110.5 . . ?
C62 C61 H61B 110.5 . . ?
H61A C61 H61B 108.7 . . ?
C61 C62 C63 104.00(18) . . ?
C61 C62 H62A 111.0 . . ?
C63 C62 H62A 111.0 . . ?
C61 C62 H62B 111.0 . . ?
C63 C62 H62B 111.0 . . ?
H62A C62 H62B 109.0 . . ?
C64 C63 C62 104.08(18) . . ?
C64 C63 H63A 110.9 . . ?
C62 C63 H63A 110.9 . . ?
C64 C63 H63B 110.9 . . ?
C62 C63 H63B 110.9 . . ?
H63A C63 H63B 109.0 . . ?
O1 C64 C63 106.9(2) . . ?
O1 C64 H64A 110.3 . . ?
C63 C64 H64A 110.3 . . ?
O1 C64 H64B 110.3 . . ?
C63 C64 H64B 110.3 . . ?
H64A C64 H64B 108.6 . . ?
O2 C65 C66 105.49(18) . . ?
O2 C65 K1 53.63(10) . . ?
C66 C65 K1 158.68(15) . . ?
O2 C65 H65A 110.6 . . ?
C66 C65 H65A 110.6 . . ?
K1 C65 H65A 77.4 . . ?
O2 C65 H65B 110.6 . . ?
C66 C65 H65B 110.6 . . ?
K1 C65 H65B 83.8 . . ?
H65A C65 H65B 108.8 . . ?
C65 C66 C67 102.36(19) . . ?
C65 C66 H66A 111.3 . . ?
C67 C66 H66A 111.3 . . ?
C65 C66 H66B 111.3 . . ?
C67 C66 H66B 111.3 . . ?
H66A C66 H66B 109.2 . . ?
C68 C67 C66 102.98(19) . . ?
C68 C67 H67A 111.2 . . ?
C66 C67 H67A 111.2 . . ?
C68 C67 H67B 111.2 . . ?
C66 C67 H67B 111.2 . . ?
H67A C67 H67B 109.1 . . ?
O2 C68 C67 107.16(18) . . ?
O2 C68 H68A 110.3 . . ?
C67 C68 H68A 110.3 . . ?
O2 C68 H68B 110.3 . . ?
C67 C68 H68B 110.3 . . ?
H68A C68 H68B 108.5 . . ?

_refine_diff_density_max         0.413
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.050



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_radical
_database_code_depnum_ccdc_archive 'CCDC 2090242'
loop_
_audit_author_name
_audit_author_address
'Gengwen Tan'
;Soochow University
China
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2021-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H98 Ga K N5 O6'
_chemical_formula_weight         1478.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -1.9031 0.6051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3778 0.8310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   17.3847(5)
_cell_length_b                   17.2277(5)
_cell_length_c                   33.7309(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.097(2)
_cell_angle_gamma                90
_cell_volume                     10076.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      45.52

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.975
_exptl_crystal_F_000             3132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.721
_shelx_estimated_absorpt_T_min   0.893
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6369
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            120448
_diffrn_reflns_av_unetI/netI     0.0982
_diffrn_reflns_av_R_equivalents  0.1125
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.285
_diffrn_reflns_theta_max         52.998
_diffrn_reflns_theta_full        52.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17796
_reflns_number_gt                9387
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1047P)²+7.8683P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17796
_refine_ls_number_parameters     974
_refine_ls_number_restraints     252
_refine_ls_R_factor_all          0.1473
_refine_ls_R_factor_gt           0.0782
_refine_ls_wR_factor_ref         0.2441
_refine_ls_wR_factor_gt          0.1984
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.46512(3) 0.52294(3) 0.37779(2) 0.04972(19) Uani 1 1 d . . . . .
K1 K 0.40772(7) 0.84147(7) 0.37424(3) 0.0647(3) Uani 1 1 d . . . . .
N1 N 0.4749(2) 0.4389(2) 0.34022(11) 0.0467(9) Uani 1 1 d . . . . .
N2 N 0.5130(2) 0.6175(2) 0.36395(11) 0.0519(10) Uani 1 1 d . . . . .
N3 N 0.4664(2) 0.6823(2) 0.36673(11) 0.0519(10) Uani 1 1 d . . . . .
N4 N 0.3965(2) 0.6680(2) 0.37467(11) 0.0502(9) Uani 1 1 d . . . . .
N5 N 0.3790(2) 0.5905(2) 0.37918(11) 0.0496(9) Uani 1 1 d . . . . .
O1 O 0.2560(2) 0.9241(2) 0.37095(12) 0.0820(11) Uani 1 1 d . . . . .
O2 O 0.2994(2) 0.8219(2) 0.43207(11) 0.0811(11) Uani 1 1 d . . . . .
O3 O 0.4568(3) 0.8113(3) 0.45570(12) 0.0916(13) Uani 1 1 d . . . . .
O4 O 0.5638(2) 0.8563(2) 0.40234(14) 0.0924(12) Uani 1 1 d . U . . .
O5 O 0.5188(2) 0.9641(2) 0.34475(14) 0.0912(13) Uani 1 1 d . . . . .
O6 O 0.3636(3) 0.9734(2) 0.32011(11) 0.0782(11) Uani 1 1 d . . . . .
C1 C 0.5231(2) 0.3776(3) 0.35406(13) 0.0455(11) Uani 1 1 d . . . . .
C2 C 0.5194(2) 0.3336(3) 0.38913(13) 0.0461(11) Uani 1 1 d . . . . .
C3 C 0.5732(3) 0.2752(3) 0.39525(14) 0.0544(12) Uani 1 1 d . . . . .
H3A H 0.5725 0.2462 0.4192 0.065 Uiso 1 1 calc R U . . .
C4 C 0.6291(3) 0.2554(3) 0.36879(14) 0.0518(12) Uani 1 1 d . . . . .
C5 C 0.6297(3) 0.2978(3) 0.33374(14) 0.0500(11) Uani 1 1 d . . . . .
H5A H 0.6659 0.2857 0.3149 0.060 Uiso 1 1 calc R U . . .
C6 C 0.5770(2) 0.3585(3) 0.32628(13) 0.0459(11) Uani 1 1 d . . . . .
C7 C 0.5613(2) 0.4092(3) 0.29268(14) 0.0456(11) Uani 1 1 d . . . . .
C8 C 0.5944(3) 0.4184(3) 0.25647(14) 0.0521(12) Uani 1 1 d . . . . .
H8A H 0.6387 0.3890 0.2510 0.063 Uiso 1 1 calc R U . . .
C9 C 0.5629(3) 0.4703(3) 0.22842(14) 0.0524(12) Uani 1 1 d . . . . .
C10 C 0.4955(3) 0.5108(3) 0.23706(14) 0.0523(12) Uani 1 1 d . . . . .
H10A H 0.4718 0.5438 0.2172 0.063 Uiso 1 1 calc R U . . .
C11 C 0.4621(3) 0.5049(3) 0.27321(14) 0.0479(11) Uani 1 1 d . . . . .
C12 C 0.4973(2) 0.4548(3) 0.30176(14) 0.0471(11) Uani 1 1 d . . . . .
C13 C 0.6851(3) 0.1873(3) 0.37730(12) 0.0668(12) Uani 1 1 d D U . . .
C14 C 0.6620(7) 0.1188(5) 0.3505(3) 0.070(3) Uani 0.5 1 d D U P A 2
H14A H 0.6581 0.1359 0.3227 0.106 Uiso 0.5 1 calc R U P A 2
H14B H 0.7010 0.0779 0.3540 0.106 Uiso 0.5 1 calc R U P A 2
H14C H 0.6120 0.0986 0.3574 0.106 Uiso 0.5 1 calc R U P A 2
C15 C 0.7653(4) 0.2148(7) 0.3672(3) 0.072(3) Uani 0.5 1 d D U P A 2
H15A H 0.7813 0.2589 0.3842 0.109 Uiso 0.5 1 calc R U P A 2
H15B H 0.8024 0.1723 0.3717 0.109 Uiso 0.5 1 calc R U P A 2
H15C H 0.7635 0.2307 0.3393 0.109 Uiso 0.5 1 calc R U P A 2
C16 C 0.6909(7) 0.1598(7) 0.4204(2) 0.085(3) Uani 0.5 1 d D U P A 2
H16A H 0.7057 0.2034 0.4379 0.128 Uiso 0.5 1 calc R U P A 2
H16B H 0.6408 0.1395 0.4272 0.128 Uiso 0.5 1 calc R U P A 2
H16C H 0.7298 0.1187 0.4238 0.128 Uiso 0.5 1 calc R U P A 2
C14A C 0.6835(7) 0.1370(6) 0.3398(3) 0.070(3) Uani 0.5 1 d D U P A 1
H14D H 0.6307 0.1193 0.3329 0.105 Uiso 0.5 1 calc R U P A 1
H14E H 0.7017 0.1675 0.3178 0.105 Uiso 0.5 1 calc R U P A 1
H14F H 0.7172 0.0918 0.3447 0.105 Uiso 0.5 1 calc R U P A 1
C15A C 0.7680(4) 0.2137(8) 0.3873(3) 0.081(3) Uani 0.5 1 d D U P A 1
H15D H 0.7846 0.2468 0.3659 0.122 Uiso 0.5 1 calc R U P A 1
H15E H 0.7709 0.2431 0.4122 0.122 Uiso 0.5 1 calc R U P A 1
H15F H 0.8018 0.1682 0.3902 0.122 Uiso 0.5 1 calc R U P A 1
C16A C 0.6609(7) 0.1358(7) 0.4113(2) 0.089(3) Uani 0.5 1 d D U P A 1
H16D H 0.6077 0.1182 0.4054 0.133 Uiso 0.5 1 calc R U P A 1
H16E H 0.6952 0.0907 0.4141 0.133 Uiso 0.5 1 calc R U P A 1
H16F H 0.6643 0.1655 0.4361 0.133 Uiso 0.5 1 calc R U P A 1
C17 C 0.5950(3) 0.4831(3) 0.18769(16) 0.0622(13) Uani 1 1 d . . . . .
C18 C 0.6743(3) 0.4452(4) 0.18566(17) 0.0787(17) Uani 1 1 d . . . . .
H18A H 0.6701 0.3893 0.1905 0.118 Uiso 1 1 calc R U . . .
H18B H 0.6929 0.4538 0.1593 0.118 Uiso 1 1 calc R U . . .
H18C H 0.7106 0.4682 0.2059 0.118 Uiso 1 1 calc R U . . .
C19 C 0.6041(4) 0.5694(3) 0.18000(19) 0.0854(18) Uani 1 1 d . . . . .
H19A H 0.6397 0.5919 0.2007 0.128 Uiso 1 1 calc R U . . .
H19B H 0.6246 0.5771 0.1540 0.128 Uiso 1 1 calc R U . . .
H19C H 0.5537 0.5949 0.1804 0.128 Uiso 1 1 calc R U . . .
C20 C 0.5395(3) 0.4477(4) 0.15549(16) 0.0823(17) Uani 1 1 d . . . . .
H20A H 0.5338 0.3920 0.1605 0.123 Uiso 1 1 calc R U . . .
H20B H 0.4891 0.4731 0.1558 0.123 Uiso 1 1 calc R U . . .
H20C H 0.5599 0.4552 0.1294 0.123 Uiso 1 1 calc R U . . .
C21 C 0.4590(3) 0.3431(3) 0.41766(13) 0.0491(11) Uani 1 1 d . . . . .
C22 C 0.4073(3) 0.2805(3) 0.42310(13) 0.0575(10) Uani 1 1 d . U . . .
C23 C 0.4089(3) 0.2102(3) 0.40134(15) 0.0653(11) Uani 1 1 d . U . . .
H23A H 0.4443 0.2054 0.3813 0.078 Uiso 1 1 calc R U . . .
C24 C 0.3613(3) 0.1490(4) 0.40825(16) 0.0762(13) Uani 1 1 d . U . . .
H24A H 0.3645 0.1023 0.3935 0.091 Uiso 1 1 calc R U . . .
C25 C 0.3074(3) 0.1559(4) 0.43758(16) 0.0790(13) Uani 1 1 d . U . . .
H25A H 0.2740 0.1140 0.4427 0.095 Uiso 1 1 calc R U . . .
C26 C 0.3043(3) 0.2231(4) 0.45822(16) 0.0722(12) Uani 1 1 d . U . . .
H26A H 0.2683 0.2269 0.4780 0.087 Uiso 1 1 calc R U . . .
C27 C 0.3516(3) 0.2879(3) 0.45185(14) 0.0620(11) Uani 1 1 d . U . . .
C28 C 0.3479(3) 0.3586(3) 0.47383(15) 0.0643(14) Uani 1 1 d . . . . .
C29 C 0.3988(4) 0.4180(3) 0.46750(17) 0.0746(12) Uani 1 1 d . U . . .
C30 C 0.3933(4) 0.4937(4) 0.4876(2) 0.1011(15) Uani 1 1 d . U . . .
H30A H 0.3538 0.5002 0.5054 0.121 Uiso 1 1 calc R U . . .
C31 C 0.4406(3) 0.5539(4) 0.48230(16) 0.0734(13) Uani 1 1 d . U . . .
H31A H 0.4322 0.6017 0.4954 0.088 Uiso 1 1 calc R U . . .
C32 C 0.5005(4) 0.5478(4) 0.45856(17) 0.0831(13) Uani 1 1 d . U . . .
H32A H 0.5404 0.5856 0.4597 0.100 Uiso 1 1 calc R U . . .
C33 C 0.5023(3) 0.4802(3) 0.43043(15) 0.0604(11) Uani 1 1 d . U . . .
H33A H 0.5570 0.4630 0.4291 0.072 Uiso 1 1 calc R U . . .
C34 C 0.4545(3) 0.4116(3) 0.43894(14) 0.0570(10) Uani 1 1 d . U . . .
C35 C 0.2875(3) 0.3641(4) 0.50288(18) 0.0823(14) Uani 1 1 d . U . . .
C36 C 0.3022(3) 0.3563(3) 0.54320(17) 0.0775(13) Uani 1 1 d . U . . .
H36A H 0.3541 0.3510 0.5537 0.093 Uiso 1 1 calc R U . . .
C37 C 0.2442(3) 0.3560(4) 0.56902(18) 0.0825(13) Uani 1 1 d . U . . .
H37A H 0.2565 0.3503 0.5968 0.099 Uiso 1 1 calc R U . . .
C38 C 0.1700(4) 0.3639(4) 0.55489(18) 0.0901(14) Uani 1 1 d . U . . .
H38A H 0.1300 0.3628 0.5726 0.108 Uiso 1 1 calc R U . . .
C39 C 0.1523(4) 0.3735(5) 0.51440(19) 0.1025(15) Uani 1 1 d . U . . .
H39A H 0.1003 0.3801 0.5042 0.123 Uiso 1 1 calc R U . . .
C40 C 0.2115(4) 0.3735(5) 0.4891(2) 0.1017(15) Uani 1 1 d . U . . .
H40A H 0.1994 0.3801 0.4614 0.122 Uiso 1 1 calc R U . . .
C41 C 0.3911(2) 0.5503(3) 0.27903(13) 0.0470(11) Uani 1 1 d . . . . .
C42 C 0.3206(3) 0.5127(3) 0.28417(13) 0.0462(11) Uani 1 1 d . . . . .
C43 C 0.3153(3) 0.4296(3) 0.28608(13) 0.0502(12) Uani 1 1 d . . . . .
H43A H 0.3605 0.3994 0.2838 0.060 Uiso 1 1 calc R U . . .
C44 C 0.2473(3) 0.3929(3) 0.29102(13) 0.0535(12) Uani 1 1 d . . . . .
H44A H 0.2458 0.3379 0.2927 0.064 Uiso 1 1 calc R U . . .
C45 C 0.1782(3) 0.4366(3) 0.29370(14) 0.0541(12) Uani 1 1 d . . . . .
H45A H 0.1309 0.4107 0.2972 0.065 Uiso 1 1 calc R U . . .
C46 C 0.1800(3) 0.5150(3) 0.29128(13) 0.0518(12) Uani 1 1 d . . . . .
H46A H 0.1336 0.5434 0.2931 0.062 Uiso 1 1 calc R U . . .
C47 C 0.2508(2) 0.5567(3) 0.28594(13) 0.0485(11) Uani 1 1 d . . . . .
C48 C 0.2522(2) 0.6371(3) 0.28203(13) 0.0477(11) Uani 1 1 d . . . . .
C49 C 0.3227(3) 0.6758(3) 0.27917(14) 0.0500(12) Uani 1 1 d . . . . .
C50 C 0.3268(3) 0.7582(3) 0.27730(14) 0.0551(12) Uani 1 1 d . . . . .
H50A H 0.2807 0.7876 0.2782 0.066 Uiso 1 1 calc R U . . .
C51 C 0.3945(3) 0.7958(3) 0.27423(14) 0.0583(13) Uani 1 1 d . . . . .
H51A H 0.3956 0.8509 0.2731 0.070 Uiso 1 1 calc R U . . .
C52 C 0.4639(3) 0.7526(3) 0.27263(14) 0.0572(13) Uani 1 1 d . . . . .
H52A H 0.5113 0.7792 0.2708 0.069 Uiso 1 1 calc R U . . .
C53 C 0.4634(3) 0.6738(3) 0.27367(14) 0.0504(12) Uani 1 1 d . . . . .
H53A H 0.5103 0.6461 0.2721 0.061 Uiso 1 1 calc R U . . .
C54 C 0.3926(3) 0.6317(3) 0.27715(13) 0.0489(11) Uani 1 1 d . . . . .
C55 C 0.1787(3) 0.6833(3) 0.27945(15) 0.0519(12) Uani 1 1 d . . . . .
C56 C 0.1472(3) 0.7084(3) 0.24258(15) 0.0555(12) Uani 1 1 d . . . . .
H56A H 0.1721 0.6959 0.2192 0.067 Uiso 1 1 calc R U . . .
C57 C 0.0793(3) 0.7519(3) 0.23972(17) 0.0606(14) Uani 1 1 d . . . . .
H57A H 0.0577 0.7682 0.2144 0.073 Uiso 1 1 calc R U . . .
C58 C 0.0439(3) 0.7708(3) 0.27300(19) 0.0697(15) Uani 1 1 d . . . . .
H58A H -0.0021 0.8007 0.2710 0.084 Uiso 1 1 calc R U . . .
C59 C 0.0743(3) 0.7468(4) 0.30937(19) 0.0798(17) Uani 1 1 d . . . . .
H59A H 0.0498 0.7604 0.3327 0.096 Uiso 1 1 calc R U . . .
C60 C 0.1419(3) 0.7019(3) 0.31234(17) 0.0698(15) Uani 1 1 d . . . . .
H60A H 0.1622 0.6844 0.3377 0.084 Uiso 1 1 calc R U . . .
C61 C 0.5870(3) 0.6324(3) 0.35107(13) 0.0502(12) Uani 1 1 d . . . . .
C62 C 0.6151(3) 0.7065(3) 0.34381(15) 0.0580(13) Uani 1 1 d . . . . .
H62A H 0.5851 0.7508 0.3493 0.070 Uiso 1 1 calc R U . . .
C63 C 0.6861(3) 0.7156(3) 0.32879(15) 0.0645(14) Uani 1 1 d . . . . .
H63A H 0.7037 0.7667 0.3240 0.077 Uiso 1 1 calc R U . . .
C64 C 0.7334(3) 0.6533(3) 0.32033(14) 0.0584(13) Uani 1 1 d . . . . .
C65 C 0.7056(3) 0.5795(3) 0.32907(14) 0.0568(13) Uani 1 1 d . . . . .
H65A H 0.7364 0.5353 0.3244 0.068 Uiso 1 1 calc R U . . .
C66 C 0.6341(3) 0.5695(3) 0.34439(14) 0.0543(12) Uani 1 1 d . . . . .
H66A H 0.6172 0.5186 0.3504 0.065 Uiso 1 1 calc R U . . .
C67 C 0.8121(3) 0.6673(4) 0.30438(17) 0.0739(16) Uani 1 1 d . . . . .
C68 C 0.8038(4) 0.7176(4) 0.26760(18) 0.0905(19) Uani 1 1 d . . . . .
H68A H 0.7780 0.7662 0.2738 0.136 Uiso 1 1 calc R U . . .
H68B H 0.8549 0.7290 0.2586 0.136 Uiso 1 1 calc R U . . .
H68C H 0.7730 0.6901 0.2465 0.136 Uiso 1 1 calc R U . . .
C69 C 0.8642(3) 0.7102(4) 0.33635(19) 0.094(2) Uani 1 1 d . . . . .
H69A H 0.8399 0.7593 0.3431 0.141 Uiso 1 1 calc R U . . .
H69B H 0.8715 0.6777 0.3602 0.141 Uiso 1 1 calc R U . . .
H69C H 0.9144 0.7208 0.3260 0.141 Uiso 1 1 calc R U . . .
C70 C 0.8514(4) 0.5928(4) 0.2950(2) 0.107(2) Uani 1 1 d . . . . .
H70A H 0.8568 0.5603 0.3188 0.160 Uiso 1 1 calc R U . . .
H70B H 0.8207 0.5653 0.2739 0.160 Uiso 1 1 calc R U . . .
H70C H 0.9026 0.6042 0.2860 0.160 Uiso 1 1 calc R U . . .
C71 C 0.3034(2) 0.5750(3) 0.38900(12) 0.0456(11) Uani 1 1 d . . . . .
C72 C 0.2539(3) 0.6306(3) 0.40261(13) 0.0536(12) Uani 1 1 d . . . . .
H72A H 0.2713 0.6825 0.4066 0.064 Uiso 1 1 calc R U . . .
C73 C 0.1788(3) 0.6105(3) 0.41036(14) 0.0592(13) Uani 1 1 d . . . . .
H73A H 0.1454 0.6497 0.4190 0.071 Uiso 1 1 calc R U . . .
C74 C 0.1512(3) 0.5353(3) 0.40589(14) 0.0539(12) Uani 1 1 d . . . . .
C75 C 0.2030(3) 0.4799(3) 0.39380(13) 0.0521(12) Uani 1 1 d . . . . .
H75A H 0.1866 0.4275 0.3908 0.063 Uiso 1 1 calc R U . . .
C76 C 0.2782(3) 0.4994(3) 0.38600(13) 0.0514(12) Uani 1 1 d . . . . .
H76A H 0.3125 0.4600 0.3785 0.062 Uiso 1 1 calc R U . . .
C77 C 0.0666(3) 0.5170(3) 0.41140(15) 0.0646(14) Uani 1 1 d . . . . .
C78 C 0.0147(3) 0.5636(4) 0.38078(17) 0.0865(19) Uani 1 1 d . . . . .
H78A H 0.0261 0.6191 0.3838 0.130 Uiso 1 1 calc R U . . .
H78B H 0.0248 0.5470 0.3539 0.130 Uiso 1 1 calc R U . . .
H78C H -0.0396 0.5543 0.3853 0.130 Uiso 1 1 calc R U . . .
C79 C 0.0465(3) 0.5415(4) 0.45340(17) 0.0838(18) Uani 1 1 d . . . . .
H79A H 0.0583 0.5967 0.4574 0.126 Uiso 1 1 calc R U . . .
H79B H -0.0085 0.5327 0.4562 0.126 Uiso 1 1 calc R U . . .
H79C H 0.0770 0.5107 0.4733 0.126 Uiso 1 1 calc R U . . .
C80 C 0.0477(3) 0.4312(4) 0.40602(19) 0.0817(18) Uani 1 1 d . . . . .
H80A H -0.0070 0.4226 0.4099 0.122 Uiso 1 1 calc R U . . .
H80B H 0.0586 0.4149 0.3792 0.122 Uiso 1 1 calc R U . . .
H80C H 0.0793 0.4007 0.4256 0.122 Uiso 1 1 calc R U . . .
C81 C 0.2018(4) 0.8744(5) 0.3880(3) 0.111(2) Uani 1 1 d . . . . .
H81A H 0.1981 0.8245 0.3735 0.134 Uiso 1 1 calc R U . . .
H81B H 0.1502 0.8990 0.3863 0.134 Uiso 1 1 calc R U . . .
C82 C 0.2291(4) 0.8608(4) 0.4308(2) 0.107(2) Uani 1 1 d . . . . .
H82A H 0.2354 0.9111 0.4449 0.128 Uiso 1 1 calc R U . . .
H82B H 0.1907 0.8295 0.4441 0.128 Uiso 1 1 calc R U . . .
C83 C 0.3275(5) 0.8038(4) 0.47244(18) 0.100(2) Uani 1 1 d . . . . .
H83A H 0.2894 0.7713 0.4853 0.120 Uiso 1 1 calc R U . . .
H83B H 0.3352 0.8522 0.4880 0.120 Uiso 1 1 calc R U . . .
C84 C 0.4007(5) 0.7620(4) 0.47155(18) 0.099(2) Uani 1 1 d . . . . .
H84A H 0.4187 0.7457 0.4988 0.119 Uiso 1 1 calc R U . . .
H84B H 0.3934 0.7149 0.4549 0.119 Uiso 1 1 calc R U . . .
C85 C 0.5309(4) 0.7743(4) 0.4548(2) 0.102(2) Uani 1 1 d . . . . .
H85A H 0.5275 0.7296 0.4364 0.123 Uiso 1 1 calc R U . . .
H85B H 0.5483 0.7552 0.4817 0.123 Uiso 1 1 calc R U . . .
C86 C 0.5870(4) 0.8331(4) 0.4411(2) 0.107(3) Uani 1 1 d . . . . .
H86A H 0.5887 0.8787 0.4591 0.129 Uiso 1 1 calc R U . . .
H86B H 0.6393 0.8102 0.4419 0.129 Uiso 1 1 calc R U . . .
C87 C 0.6184(4) 0.9074(4) 0.3859(2) 0.0993(16) Uani 1 1 d . U . . .
H87A H 0.6697 0.8821 0.3867 0.119 Uiso 1 1 calc R U . . .
H87B H 0.6233 0.9557 0.4018 0.119 Uiso 1 1 calc R U . . .
C88 C 0.5915(4) 0.9259(4) 0.3442(2) 0.1013(19) Uani 1 1 d . U . . .
H88A H 0.6292 0.9601 0.3322 0.122 Uiso 1 1 calc R U . . .
H88B H 0.5860 0.8777 0.3283 0.122 Uiso 1 1 calc R U . . .
C89 C 0.4934(5) 0.9918(4) 0.3060(2) 0.097(2) Uani 1 1 d . . . . .
H89A H 0.4888 0.9481 0.2869 0.116 Uiso 1 1 calc R U . . .
H89B H 0.5308 1.0298 0.2966 0.116 Uiso 1 1 calc R U . . .
C90 C 0.4177(5) 1.0290(4) 0.30906(19) 0.090(2) Uani 1 1 d . . . . .
H90A H 0.4223 1.0710 0.3291 0.108 Uiso 1 1 calc R U . . .
H90B H 0.4001 1.0523 0.2832 0.108 Uiso 1 1 calc R U . . .
C91 C 0.2873(4) 1.0037(4) 0.31892(19) 0.0850(19) Uani 1 1 d . . . . .
H91A H 0.2714 1.0210 0.2916 0.102 Uiso 1 1 calc R U . . .
H91B H 0.2862 1.0494 0.3367 0.102 Uiso 1 1 calc R U . . .
C92 C 0.2333(4) 0.9449(4) 0.33143(19) 0.093(2) Uani 1 1 d . . . . .
H92A H 0.1802 0.9660 0.3298 0.112 Uiso 1 1 calc R U . . .
H92B H 0.2343 0.8989 0.3139 0.112 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N5 1.899(4) . ?
Ga1 N2 1.902(4) . ?
Ga1 N1 1.940(4) . ?
Ga1 C33 1.987(5) . ?
K1 O4 2.822(4) . ?
K1 O2 2.827(4) . ?
K1 O3 2.866(4) . ?
K1 N3 2.943(4) . ?
K1 O6 2.981(4) . ?
K1 O1 2.992(4) . ?
K1 N4 2.996(4) . ?
K1 O5 3.076(4) . ?
K1 C51 3.456(5) . ?
K1 C85 3.533(6) . ?
N1 C1 1.406(5) . ?
N1 C12 1.408(6) . ?
N2 N3 1.386(5) . ?
N2 C61 1.411(6) . ?
N3 N4 1.287(5) . ?
N4 N5 1.379(5) . ?
N5 C71 1.404(5) . ?
O1 C92 1.409(7) . ?
O1 C81 1.424(8) . ?
O2 C82 1.391(7) . ?
O2 C83 1.448(7) . ?
O3 C84 1.426(8) . ?
O3 C85 1.439(8) . ?
O4 C86 1.400(8) . ?
O4 C87 1.434(7) . ?
O5 C88 1.425(7) . ?
O5 C89 1.431(8) . ?
O6 C90 1.413(7) . ?
O6 C91 1.423(7) . ?
C1 C2 1.411(6) . ?
C1 C6 1.411(6) . ?
C2 C3 1.379(6) . ?
C2 C21 1.482(6) . ?
C3 C4 1.407(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.391(6) . ?
C4 C13 1.539(6) . ?
C5 C6 1.401(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.442(6) . ?
C7 C8 1.396(6) . ?
C7 C12 1.412(6) . ?
C8 C9 1.386(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.411(6) . ?
C9 C17 1.536(7) . ?
C10 C11 1.392(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.402(6) . ?
C11 C41 1.486(6) . ?
C13 C14 1.523(5) . ?
C13 C16 1.525(5) . ?
C13 C15A 1.527(5) . ?
C13 C16A 1.532(5) . ?
C13 C14A 1.532(5) . ?
C13 C15 1.534(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17 C19 1.520(7) . ?
C17 C20 1.528(7) . ?
C17 C18 1.531(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C34 1.387(6) . ?
C21 C22 1.424(7) . ?
C22 C23 1.417(7) . ?
C22 C27 1.425(7) . ?
C23 C24 1.371(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.416(7) . ?
C24 H24A 0.9500 . ?
C25 C26 1.355(8) . ?
C25 H25A 0.9500 . ?
C26 C27 1.412(7) . ?
C26 H26A 0.9500 . ?
C27 C28 1.429(7) . ?
C28 C29 1.379(8) . ?
C28 C35 1.490(7) . ?
C29 C34 1.418(7) . ?
C29 C30 1.476(8) . ?
C30 C31 1.344(8) . ?
C30 H30A 0.9500 . ?
C31 C32 1.362(7) . ?
C31 H31A 0.9500 . ?
C32 C33 1.504(7) . ?
C32 H32A 0.9500 . ?
C33 C34 1.485(7) . ?
C33 H33A 1.0000 . ?
C35 C36 1.372(8) . ?
C35 C40 1.379(8) . ?
C36 C37 1.378(7) . ?
C36 H36A 0.9500 . ?
C37 C38 1.350(8) . ?
C37 H37A 0.9500 . ?
C38 C39 1.389(8) . ?
C38 H38A 0.9500 . ?
C39 C40 1.383(8) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 C54 1.404(6) . ?
C41 C42 1.409(6) . ?
C42 C47 1.436(6) . ?
C42 C43 1.436(6) . ?
C43 C44 1.361(6) . ?
C43 H43A 0.9500 . ?
C44 C45 1.426(7) . ?
C44 H44A 0.9500 . ?
C45 C46 1.353(6) . ?
C45 H45A 0.9500 . ?
C46 C47 1.447(6) . ?
C46 H46A 0.9500 . ?
C47 C48 1.391(6) . ?
C48 C49 1.405(6) . ?
C48 C55 1.502(6) . ?
C49 C50 1.422(6) . ?
C49 C54 1.438(6) . ?
C50 C51 1.354(6) . ?
C50 H50A 0.9500 . ?
C51 C52 1.422(7) . ?
C51 H51A 0.9500 . ?
C52 C53 1.357(6) . ?
C52 H52A 0.9500 . ?
C53 C54 1.440(6) . ?
C53 H53A 0.9500 . ?
C55 C60 1.358(7) . ?
C55 C56 1.391(6) . ?
C56 C57 1.396(6) . ?
C56 H56A 0.9500 . ?
C57 C58 1.358(7) . ?
C57 H57A 0.9500 . ?
C58 C59 1.365(7) . ?
C58 H58A 0.9500 . ?
C59 C60 1.404(7) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
C61 C66 1.386(6) . ?
C61 C62 1.395(7) . ?
C62 C63 1.376(7) . ?
C62 H62A 0.9500 . ?
C63 C64 1.393(7) . ?
C63 H63A 0.9500 . ?
C64 C65 1.398(7) . ?
C64 C67 1.525(7) . ?
C65 C66 1.391(6) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
C67 C70 1.498(8) . ?
C67 C68 1.512(8) . ?
C67 C69 1.547(8) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C76 1.376(6) . ?
C71 C72 1.387(6) . ?
C72 C73 1.393(7) . ?
C72 H72A 0.9500 . ?
C73 C74 1.387(7) . ?
C73 H73A 0.9500 . ?
C74 C75 1.393(6) . ?
C74 C77 1.529(7) . ?
C75 C76 1.394(6) . ?
C75 H75A 0.9500 . ?
C76 H76A 0.9500 . ?
C77 C80 1.522(8) . ?
C77 C79 1.542(7) . ?
C77 C78 1.546(7) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.506(10) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.463(9) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.501(9) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.485(9) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.473(9) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.464(9) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?

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
N5 Ga1 N2 80.84(16) . . ?
N5 Ga1 N1 125.44(15) . . ?
N2 Ga1 N1 114.73(16) . . ?
N5 Ga1 C33 114.28(18) . . ?
N2 Ga1 C33 114.61(18) . . ?
N1 Ga1 C33 105.62(18) . . ?
O4 K1 O2 116.84(14) . . ?
O4 K1 O3 58.73(15) . . ?
O2 K1 O3 58.97(14) . . ?
O4 K1 N3 77.41(11) . . ?
O2 K1 N3 101.56(12) . . ?
O3 K1 N3 80.33(11) . . ?
O4 K1 O6 109.64(13) . . ?
O2 K1 O6 111.01(12) . . ?
O3 K1 O6 140.50(12) . . ?
N3 K1 O6 137.15(11) . . ?
O4 K1 O1 142.52(12) . . ?
O2 K1 O1 56.87(12) . . ?
O3 K1 O1 108.87(13) . . ?
N3 K1 O1 138.61(12) . . ?
O6 K1 O1 55.03(12) . . ?
O4 K1 N4 98.63(11) . . ?
O2 K1 N4 80.25(11) . . ?
O3 K1 N4 80.17(11) . . ?
N3 K1 N4 25.01(9) . . ?
O6 K1 N4 138.55(11) . . ?
O1 K1 N4 114.67(12) . . ?
O4 K1 O5 55.61(13) . . ?
O2 K1 O5 140.37(12) . . ?
O3 K1 O5 106.49(14) . . ?
N3 K1 O5 112.49(12) . . ?
O6 K1 O5 54.44(12) . . ?
O1 K1 O5 103.51(12) . . ?
N4 K1 O5 136.85(11) . . ?
O4 K1 C51 110.12(13) . . ?
O2 K1 C51 130.17(12) . . ?
O3 K1 C51 152.77(12) . . ?
N3 K1 C51 72.74(11) . . ?
O6 K1 C51 65.11(11) . . ?
O1 K1 C51 94.29(12) . . ?
N4 K1 C51 77.16(11) . . ?
O5 K1 C51 80.81(12) . . ?
O4 K1 C85 41.89(17) . . ?
O2 K1 C85 80.05(16) . . ?
O3 K1 C85 23.11(15) . . ?
N3 K1 C85 64.30(13) . . ?
O6 K1 C85 146.75(15) . . ?
O1 K1 C85 131.96(16) . . ?
N4 K1 C85 72.89(13) . . ?
O5 K1 C85 96.52(16) . . ?
C51 K1 C85 132.15(15) . . ?
C1 N1 C12 104.7(4) . . ?
C1 N1 Ga1 114.9(3) . . ?
C12 N1 Ga1 120.0(3) . . ?
N3 N2 C61 115.1(4) . . ?
N3 N2 Ga1 113.9(3) . . ?
C61 N2 Ga1 131.0(3) . . ?
N4 N3 N2 115.1(4) . . ?
N4 N3 K1 79.8(2) . . ?
N2 N3 K1 164.6(3) . . ?
N3 N4 N5 115.3(4) . . ?
N3 N4 K1 75.2(2) . . ?
N5 N4 K1 168.7(3) . . ?
N4 N5 C71 115.3(4) . . ?
N4 N5 Ga1 114.2(3) . . ?
C71 N5 Ga1 129.9(3) . . ?
C92 O1 C81 112.7(5) . . ?
C92 O1 K1 110.1(3) . . ?
C81 O1 K1 107.9(4) . . ?
C82 O2 C83 111.7(5) . . ?
C82 O2 K1 123.2(4) . . ?
C83 O2 K1 118.5(4) . . ?
C84 O3 C85 112.5(5) . . ?
C84 O3 K1 107.6(3) . . ?
C85 O3 K1 105.5(4) . . ?
C86 O4 C87 112.4(5) . . ?
C86 O4 K1 119.6(4) . . ?
C87 O4 K1 125.0(4) . . ?
C88 O5 C89 111.1(6) . . ?
C88 O5 K1 105.3(4) . . ?
C89 O5 K1 111.4(4) . . ?
C90 O6 C91 112.3(5) . . ?
C90 O6 K1 122.1(4) . . ?
C91 O6 K1 119.7(4) . . ?
N1 C1 C2 128.3(4) . . ?
N1 C1 C6 111.3(4) . . ?
C2 C1 C6 120.3(4) . . ?
C3 C2 C1 116.5(4) . . ?
C3 C2 C21 119.1(4) . . ?
C1 C2 C21 124.2(4) . . ?
C2 C3 C4 125.0(5) . . ?
C2 C3 H3A 117.5 . . ?
C4 C3 H3A 117.5 . . ?
C5 C4 C3 117.3(4) . . ?
C5 C4 C13 121.1(4) . . ?
C3 C4 C13 121.5(4) . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C5 C6 C1 120.8(4) . . ?
C5 C6 C7 132.7(4) . . ?
C1 C6 C7 106.4(4) . . ?
C8 C7 C12 120.5(4) . . ?
C8 C7 C6 133.5(4) . . ?
C12 C7 C6 105.9(4) . . ?
C9 C8 C7 120.1(4) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C8 C9 C10 118.1(4) . . ?
C8 C9 C17 123.5(4) . . ?
C10 C9 C17 118.3(4) . . ?
C11 C10 C9 123.4(4) . . ?
C11 C10 H10A 118.3 . . ?
C9 C10 H10A 118.3 . . ?
C10 C11 C12 117.2(4) . . ?
C10 C11 C41 118.7(4) . . ?
C12 C11 C41 124.1(4) . . ?
C11 C12 N1 128.1(4) . . ?
C11 C12 C7 120.4(4) . . ?
N1 C12 C7 111.5(4) . . ?
C14 C13 C16 108.8(4) . . ?
C15A C13 C16A 108.3(4) . . ?
C15A C13 C14A 108.2(4) . . ?
C16A C13 C14A 107.5(4) . . ?
C14 C13 C15 108.2(4) . . ?
C16 C13 C15 108.0(4) . . ?
C14 C13 C4 110.1(6) . . ?
C16 C13 C4 114.3(6) . . ?
C15A C13 C4 112.9(6) . . ?
C16A C13 C4 112.1(6) . . ?
C14A C13 C4 107.7(6) . . ?
C15 C13 C4 107.2(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C14A H14D 109.5 . . ?
C13 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13 C15A H15D 109.5 . . ?
C13 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C13 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13 C16A H16D 109.5 . . ?
C13 C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C13 C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C19 C17 C20 109.7(5) . . ?
C19 C17 C18 107.8(5) . . ?
C20 C17 C18 108.9(5) . . ?
C19 C17 C9 110.0(4) . . ?
C20 C17 C9 109.1(4) . . ?
C18 C17 C9 111.4(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C34 C21 C22 121.2(4) . . ?
C34 C21 C2 119.9(4) . . ?
C22 C21 C2 118.9(4) . . ?
C23 C22 C27 118.0(5) . . ?
C23 C22 C21 122.9(5) . . ?
C27 C22 C21 119.1(5) . . ?
C24 C23 C22 122.3(5) . . ?
C24 C23 H23A 118.9 . . ?
C22 C23 H23A 118.9 . . ?
C23 C24 C25 119.5(6) . . ?
C23 C24 H24A 120.2 . . ?
C25 C24 H24A 120.2 . . ?
C26 C25 C24 118.9(6) . . ?
C26 C25 H25A 120.5 . . ?
C24 C25 H25A 120.5 . . ?
C25 C26 C27 123.5(5) . . ?
C25 C26 H26A 118.2 . . ?
C27 C26 H26A 118.2 . . ?
C26 C27 C22 117.7(5) . . ?
C26 C27 C28 123.1(5) . . ?
C22 C27 C28 119.2(5) . . ?
C29 C28 C27 120.0(5) . . ?
C29 C28 C35 123.0(5) . . ?
C27 C28 C35 117.1(5) . . ?
C28 C29 C34 121.6(5) . . ?
C28 C29 C30 121.4(5) . . ?
C34 C29 C30 116.8(5) . . ?
C31 C30 C29 124.1(6) . . ?
C31 C30 H30A 118.0 . . ?
C29 C30 H30A 118.0 . . ?
C30 C31 C32 121.3(6) . . ?
C30 C31 H31A 119.3 . . ?
C32 C31 H31A 119.3 . . ?
C31 C32 C33 118.8(5) . . ?
C31 C32 H32A 120.6 . . ?
C33 C32 H32A 120.6 . . ?
C34 C33 C32 117.2(4) . . ?
C34 C33 Ga1 108.5(3) . . ?
C32 C33 Ga1 104.9(4) . . ?
C34 C33 H33A 108.6 . . ?
C32 C33 H33A 108.6 . . ?
Ga1 C33 H33A 108.6 . . ?
C21 C34 C29 119.0(5) . . ?
C21 C34 C33 121.6(4) . . ?
C29 C34 C33 119.2(5) . . ?
C36 C35 C40 116.9(5) . . ?
C36 C35 C28 123.7(5) . . ?
C40 C35 C28 119.3(5) . . ?
C35 C36 C37 122.3(6) . . ?
C35 C36 H36A 118.8 . . ?
C37 C36 H36A 118.8 . . ?
C38 C37 C36 120.0(6) . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C37 C38 C39 119.9(6) . . ?
C37 C38 H38A 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C40 C39 C38 119.0(6) . . ?
C40 C39 H39A 120.5 . . ?
C38 C39 H39A 120.5 . . ?
C35 C40 C39 121.9(6) . . ?
C35 C40 H40A 119.0 . . ?
C39 C40 H40A 119.0 . . ?
C54 C41 C42 118.9(4) . . ?
C54 C41 C11 120.2(4) . . ?
C42 C41 C11 120.8(4) . . ?
C41 C42 C47 120.5(4) . . ?
C41 C42 C43 121.5(4) . . ?
C47 C42 C43 117.9(4) . . ?
C44 C43 C42 121.8(4) . . ?
C44 C43 H43A 119.1 . . ?
C42 C43 H43A 119.1 . . ?
C43 C44 C45 120.4(5) . . ?
C43 C44 H44A 119.8 . . ?
C45 C44 H44A 119.8 . . ?
C46 C45 C44 120.0(5) . . ?
C46 C45 H45A 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C45 C46 C47 121.8(5) . . ?
C45 C46 H46A 119.1 . . ?
C47 C46 H46A 119.1 . . ?
C48 C47 C42 120.1(4) . . ?
C48 C47 C46 121.8(4) . . ?
C42 C47 C46 118.1(4) . . ?
C47 C48 C49 120.1(4) . . ?
C47 C48 C55 120.7(4) . . ?
C49 C48 C55 119.2(4) . . ?
C48 C49 C50 121.5(4) . . ?
C48 C49 C54 119.7(4) . . ?
C50 C49 C54 118.7(4) . . ?
C51 C50 C49 121.8(5) . . ?
C51 C50 H50A 119.1 . . ?
C49 C50 H50A 119.1 . . ?
C50 C51 C52 119.7(5) . . ?
C50 C51 K1 91.8(3) . . ?
C52 C51 K1 99.1(3) . . ?
C50 C51 H51A 120.1 . . ?
C52 C51 H51A 120.1 . . ?
K1 C51 H51A 79.1 . . ?
C53 C52 C51 121.1(5) . . ?
C53 C52 H52A 119.5 . . ?
C51 C52 H52A 119.5 . . ?
C52 C53 C54 120.8(4) . . ?
C52 C53 H53A 119.6 . . ?
C54 C53 H53A 119.6 . . ?
C41 C54 C49 120.5(4) . . ?
C41 C54 C53 121.7(4) . . ?
C49 C54 C53 117.8(4) . . ?
C60 C55 C56 118.6(4) . . ?
C60 C55 C48 121.7(4) . . ?
C56 C55 C48 119.7(4) . . ?
C55 C56 C57 120.3(5) . . ?
C55 C56 H56A 119.8 . . ?
C57 C56 H56A 119.8 . . ?
C58 C57 C56 120.2(5) . . ?
C58 C57 H57A 119.9 . . ?
C56 C57 H57A 119.9 . . ?
C57 C58 C59 120.1(5) . . ?
C57 C58 H58A 120.0 . . ?
C59 C58 H58A 120.0 . . ?
C58 C59 C60 120.0(5) . . ?
C58 C59 H59A 120.0 . . ?
C60 C59 H59A 120.0 . . ?
C55 C60 C59 120.8(5) . . ?
C55 C60 H60A 119.6 . . ?
C59 C60 H60A 119.6 . . ?
C66 C61 C62 117.9(4) . . ?
C66 C61 N2 118.0(4) . . ?
C62 C61 N2 124.0(4) . . ?
C63 C62 C61 120.2(5) . . ?
C63 C62 H62A 119.9 . . ?
C61 C62 H62A 119.9 . . ?
C62 C63 C64 123.0(5) . . ?
C62 C63 H63A 118.5 . . ?
C64 C63 H63A 118.5 . . ?
C63 C64 C65 116.1(5) . . ?
C63 C64 C67 120.6(5) . . ?
C65 C64 C67 123.3(5) . . ?
C66 C65 C64 121.5(5) . . ?
C66 C65 H65A 119.2 . . ?
C64 C65 H65A 119.2 . . ?
C61 C66 C65 121.1(5) . . ?
C61 C66 H66A 119.4 . . ?
C65 C66 H66A 119.4 . . ?
C70 C67 C68 109.6(5) . . ?
C70 C67 C64 112.0(5) . . ?
C68 C67 C64 110.1(5) . . ?
C70 C67 C69 107.7(5) . . ?
C68 C67 C69 108.3(5) . . ?
C64 C67 C69 109.0(5) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C76 C71 C72 118.5(4) . . ?
C76 C71 N5 117.5(4) . . ?
C72 C71 N5 124.0(4) . . ?
C71 C72 C73 120.1(5) . . ?
C71 C72 H72A 119.9 . . ?
C73 C72 H72A 119.9 . . ?
C74 C73 C72 122.2(5) . . ?
C74 C73 H73A 118.9 . . ?
C72 C73 H73A 118.9 . . ?
C73 C74 C75 116.5(4) . . ?
C73 C74 C77 120.6(5) . . ?
C75 C74 C77 122.8(5) . . ?
C74 C75 C76 121.7(5) . . ?
C74 C75 H75A 119.2 . . ?
C76 C75 H75A 119.2 . . ?
C71 C76 C75 120.8(4) . . ?
C71 C76 H76A 119.6 . . ?
C75 C76 H76A 119.6 . . ?
C80 C77 C74 112.8(4) . . ?
C80 C77 C79 108.3(5) . . ?
C74 C77 C79 109.7(4) . . ?
C80 C77 C78 108.3(5) . . ?
C74 C77 C78 109.3(4) . . ?
C79 C77 C78 108.2(5) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O1 C81 C82 107.9(6) . . ?
O1 C81 H81A 110.1 . . ?
C82 C81 H81A 110.1 . . ?
O1 C81 H81B 110.1 . . ?
C82 C81 H81B 110.1 . . ?
H81A C81 H81B 108.4 . . ?
O2 C82 C81 108.7(6) . . ?
O2 C82 H82A 110.0 . . ?
C81 C82 H82A 110.0 . . ?
O2 C82 H82B 110.0 . . ?
C81 C82 H82B 110.0 . . ?
H82A C82 H82B 108.3 . . ?
O2 C83 C84 108.8(5) . . ?
O2 C83 H83A 109.9 . . ?
C84 C83 H83A 109.9 . . ?
O2 C83 H83B 109.9 . . ?
C84 C83 H83B 109.9 . . ?
H83A C83 H83B 108.3 . . ?
O3 C84 C83 109.6(5) . . ?
O3 C84 H84A 109.8 . . ?
C83 C84 H84A 109.8 . . ?
O3 C84 H84B 109.8 . . ?
C83 C84 H84B 109.8 . . ?
H84A C84 H84B 108.2 . . ?
O3 C85 C86 108.1(5) . . ?
O3 C85 K1 51.4(3) . . ?
C86 C85 K1 85.1(4) . . ?
O3 C85 H85A 110.1 . . ?
C86 C85 H85A 110.1 . . ?
K1 C85 H85A 76.4 . . ?
O3 C85 H85B 110.1 . . ?
C86 C85 H85B 110.1 . . ?
K1 C85 H85B 160.2 . . ?
H85A C85 H85B 108.4 . . ?
O4 C86 C85 109.3(5) . . ?
O4 C86 H86A 109.8 . . ?
C85 C86 H86A 109.8 . . ?
O4 C86 H86B 109.8 . . ?
C85 C86 H86B 109.8 . . ?
H86A C86 H86B 108.3 . . ?
O4 C87 C88 108.9(5) . . ?
O4 C87 H87A 109.9 . . ?
C88 C87 H87A 109.9 . . ?
O4 C87 H87B 109.9 . . ?
C88 C87 H87B 109.9 . . ?
H87A C87 H87B 108.3 . . ?
O5 C88 C87 107.9(6) . . ?
O5 C88 H88A 110.1 . . ?
C87 C88 H88A 110.1 . . ?
O5 C88 H88B 110.1 . . ?
C87 C88 H88B 110.1 . . ?
H88A C88 H88B 108.4 . . ?
O5 C89 C90 107.5(6) . . ?
O5 C89 H89A 110.2 . . ?
C90 C89 H89A 110.2 . . ?
O5 C89 H89B 110.2 . . ?
C90 C89 H89B 110.2 . . ?
H89A C89 H89B 108.5 . . ?
O6 C90 C89 109.8(5) . . ?
O6 C90 H90A 109.7 . . ?
C89 C90 H90A 109.7 . . ?
O6 C90 H90B 109.7 . . ?
C89 C90 H90B 109.7 . . ?
H90A C90 H90B 108.2 . . ?
O6 C91 C92 110.7(5) . . ?
O6 C91 H91A 109.5 . . ?
C92 C91 H91A 109.5 . . ?
O6 C91 H91B 109.5 . . ?
C92 C91 H91B 109.5 . . ?
H91A C91 H91B 108.1 . . ?
O1 C92 C91 107.9(5) . . ?
O1 C92 H92A 110.1 . . ?
C91 C92 H92A 110.1 . . ?
O1 C92 H92B 110.1 . . ?
C91 C92 H92B 110.1 . . ?
H92A C92 H92B 108.4 . . ?

_refine_diff_density_max         1.335
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.066




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2090241'
loop_
_audit_author_name
_audit_author_address
'Gengwen Tan'
;Soochow University
China
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2021-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H74 Ga N5'
_chemical_formula_weight         1175.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -1.9031 0.6051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.7438(9)
_cell_length_b                   46.807(3)
_cell_length_c                   22.5165(13)
_cell_angle_alpha                90
_cell_angle_beta                 102.572(3)
_cell_angle_gamma                90
_cell_volume                     14137.7(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    135(2)
_cell_measurement_reflns_used    9007
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      53.38

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_F_000             4960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.563
_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6366
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      135(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            179327
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.981
_diffrn_reflns_theta_max         54.035
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             25914
_reflns_number_gt                18699
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0735P)²+5.9670P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00051(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         25914
_refine_ls_number_parameters     1587
_refine_ls_number_restraints     154
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1421
_refine_ls_wR_factor_gt          0.1274
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      103.270
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.58183(2) 0.28353(2) 0.99328(2) 0.02810(9) Uani 1 1 d . . . . .
Ga1A Ga 0.53915(2) 0.46886(2) 0.25533(2) 0.02889(9) Uani 1 1 d . . . . .
N1 N 0.57540(13) 0.24416(4) 0.99260(8) 0.0250(4) Uani 1 1 d . . . . .
N2 N 0.60077(14) 0.31212(4) 1.05019(8) 0.0267(4) Uani 1 1 d . . . . .
N3 N 0.59089(15) 0.33885(4) 1.02287(9) 0.0309(5) Uani 1 1 d . . . . .
N4 N 0.57132(15) 0.33905(4) 0.96521(9) 0.0309(5) Uani 1 1 d . . . . .
N5 N 0.56169(14) 0.31256(4) 0.93708(8) 0.0276(4) Uani 1 1 d . . . . .
N1A N 0.51381(14) 0.50750(4) 0.25051(8) 0.0261(4) Uani 1 1 d . . . . .
N2A N 0.53727(14) 0.43915(4) 0.30877(8) 0.0274(4) Uani 1 1 d . . . . .
N3A N 0.56206(15) 0.41354(4) 0.28486(9) 0.0291(4) Uani 1 1 d . . . . .
N4A N 0.58006(15) 0.41479(4) 0.23192(9) 0.0301(4) Uani 1 1 d . . . . .
N5A N 0.57421(14) 0.44165(4) 0.20542(8) 0.0270(4) Uani 1 1 d . . . . .
C1 C 0.48832(17) 0.22743(5) 0.98311(10) 0.0246(5) Uani 1 1 d . . . . .
C2 C 0.38821(17) 0.23620(5) 0.97067(10) 0.0278(5) Uani 1 1 d . . . . .
C3 C 0.31695(18) 0.21485(5) 0.96546(11) 0.0306(5) Uani 1 1 d . . . . .
H3B H 0.2489 0.2204 0.9583 0.037 Uiso 1 1 calc R U . . .
C4 C 0.33871(17) 0.18548(5) 0.97003(10) 0.0292(5) Uani 1 1 d . . . . .
C5 C 0.43823(17) 0.17751(5) 0.97986(10) 0.0279(5) Uani 1 1 d . . . . .
H5A H 0.4557 0.1578 0.9817 0.034 Uiso 1 1 calc R U . . .
C6 C 0.51270(17) 0.19825(5) 0.98699(10) 0.0249(5) Uani 1 1 d . . . . .
C7 C 0.61985(17) 0.19652(5) 0.99977(10) 0.0245(5) Uani 1 1 d . . . . .
C8 C 0.68623(18) 0.17355(5) 1.01005(10) 0.0305(5) Uani 1 1 d . . . . .
H8A H 0.6616 0.1545 1.0081 0.037 Uiso 1 1 calc R U . . .
C9 C 0.78841(18) 0.17857(5) 1.02315(12) 0.0358(6) Uani 1 1 d . . . . .
C10 C 0.82133(18) 0.20706(5) 1.02609(11) 0.0343(6) Uani 1 1 d . . . . .
H10A H 0.8911 0.2105 1.0345 0.041 Uiso 1 1 calc R U . . .
C11 C 0.75808(17) 0.23058(5) 1.01740(10) 0.0283(5) Uani 1 1 d . . . . .
C12 C 0.65546(17) 0.22487(5) 1.00344(10) 0.0249(5) Uani 1 1 d . . . . .
C13 C 0.25346(19) 0.16399(5) 0.96610(12) 0.0359(6) Uani 1 1 d . . . . .
C14 C 0.1719(2) 0.16912(7) 0.90922(14) 0.0614(9) Uani 1 1 d . . . . .
H14A H 0.1484 0.1889 0.9091 0.092 Uiso 1 1 calc R U . . .
H14B H 0.1988 0.1657 0.8729 0.092 Uiso 1 1 calc R U . . .
H14C H 0.1162 0.1560 0.9092 0.092 Uiso 1 1 calc R U . . .
C15 C 0.2076(2) 0.16826(7) 1.02196(14) 0.0567(8) Uani 1 1 d . . . . .
H15A H 0.1839 0.1880 1.0227 0.085 Uiso 1 1 calc R U . . .
H15B H 0.1514 0.1551 1.0197 0.085 Uiso 1 1 calc R U . . .
H15C H 0.2581 0.1644 1.0591 0.085 Uiso 1 1 calc R U . . .
C16 C 0.2894(2) 0.13335(6) 0.96598(19) 0.0705(11) Uani 1 1 d . . . . .
H16A H 0.3418 0.1299 1.0024 0.106 Uiso 1 1 calc R U . . .
H16B H 0.2336 0.1203 0.9658 0.106 Uiso 1 1 calc R U . . .
H16C H 0.3161 0.1300 0.9296 0.106 Uiso 1 1 calc R U . . .
C17 C 0.8637(2) 0.15412(6) 1.03452(15) 0.0545(7) Uani 1 1 d D U . . .
C18 C 0.8493(11) 0.1347(3) 0.9783(4) 0.075(3) Uani 0.204(4) 1 d D U P A 1
H18A H 0.8979 0.1191 0.9860 0.112 Uiso 0.204(4) 1 calc R U P A 1
H18B H 0.7817 0.1268 0.9697 0.112 Uiso 0.204(4) 1 calc R U P A 1
H18C H 0.8590 0.1459 0.9432 0.112 Uiso 0.204(4) 1 calc R U P A 1
C19 C 0.9732(6) 0.1634(3) 1.0510(7) 0.079(3) Uani 0.204(4) 1 d D U P A 1
H19A H 1.0161 0.1464 1.0574 0.119 Uiso 0.204(4) 1 calc R U P A 1
H19B H 0.9886 0.1748 1.0177 0.119 Uiso 0.204(4) 1 calc R U P A 1
H19C H 0.9851 0.1748 1.0883 0.119 Uiso 0.204(4) 1 calc R U P A 1
C20 C 0.8427(10) 0.1361(3) 1.0875(5) 0.069(2) Uani 0.204(4) 1 d D U P A 1
H20A H 0.8902 0.1202 1.0957 0.104 Uiso 0.204(4) 1 calc R U P A 1
H20B H 0.8499 0.1480 1.1239 0.104 Uiso 0.204(4) 1 calc R U P A 1
H20C H 0.7747 0.1285 1.0766 0.104 Uiso 0.204(4) 1 calc R U P A 1
C18B C 0.9209(3) 0.15307(10) 0.9831(2) 0.0755(13) Uani 0.796(4) 1 d . U P A 2
H18D H 0.8738 0.1502 0.9441 0.113 Uiso 0.796(4) 1 calc R U P A 2
H18E H 0.9567 0.1711 0.9820 0.113 Uiso 0.796(4) 1 calc R U P A 2
H18F H 0.9687 0.1372 0.9904 0.113 Uiso 0.796(4) 1 calc R U P A 2
C19B C 0.9382(4) 0.15857(11) 1.0940(2) 0.0881(15) Uani 0.796(4) 1 d . U P A 2
H19D H 0.9860 0.1427 1.1007 0.132 Uiso 0.796(4) 1 calc R U P A 2
H19E H 0.9738 0.1766 1.0924 0.132 Uiso 0.796(4) 1 calc R U P A 2
H19F H 0.9030 0.1593 1.1274 0.132 Uiso 0.796(4) 1 calc R U P A 2
C20B C 0.8131(3) 0.12467(8) 1.0346(3) 0.0873(15) Uani 0.796(4) 1 d . U P A 2
H20D H 0.7650 0.1219 0.9959 0.131 Uiso 0.796(4) 1 calc R U P A 2
H20E H 0.8637 0.1096 1.0396 0.131 Uiso 0.796(4) 1 calc R U P A 2
H20F H 0.7783 0.1238 1.0682 0.131 Uiso 0.796(4) 1 calc R U P A 2
C21 C 0.35929(16) 0.26678(5) 0.96026(11) 0.0277(5) Uani 1 1 d . . . . .
C22 C 0.32366(18) 0.27627(5) 0.90026(11) 0.0326(6) Uani 1 1 d . . . . .
C23 C 0.3140(2) 0.25751(5) 0.84948(12) 0.0403(6) Uani 1 1 d . . . . .
H23A H 0.3334 0.2381 0.8561 0.048 Uiso 1 1 calc R U . . .
C24 C 0.2779(3) 0.26683(6) 0.79202(13) 0.0567(8) Uani 1 1 d . . . . .
H24A H 0.2723 0.2539 0.7589 0.068 Uiso 1 1 calc R U . . .
C25 C 0.2484(3) 0.29569(6) 0.78101(14) 0.0636(9) Uani 1 1 d . . . . .
H25A H 0.2224 0.3020 0.7406 0.076 Uiso 1 1 calc R U . . .
C26 C 0.2573(2) 0.31423(6) 0.82780(13) 0.0525(8) Uani 1 1 d . . . . .
H26A H 0.2384 0.3336 0.8195 0.063 Uiso 1 1 calc R U . . .
C27 C 0.29432(19) 0.30559(5) 0.88921(11) 0.0362(6) Uani 1 1 d . . . . .
C28 C 0.30030(18) 0.32449(5) 0.93844(12) 0.0342(6) Uani 1 1 d . . . . .
C29 C 0.33258(18) 0.31481(5) 0.99845(11) 0.0315(5) Uani 1 1 d . . . . .
C30 C 0.3355(2) 0.33305(5) 1.04989(12) 0.0403(6) Uani 1 1 d . . . . .
H30A H 0.3181 0.3526 1.0434 0.048 Uiso 1 1 calc R U . . .
C31 C 0.3628(2) 0.32298(6) 1.10777(12) 0.0422(6) Uani 1 1 d . . . . .
H31A H 0.3637 0.3355 1.1412 0.051 Uiso 1 1 calc R U . . .
C32 C 0.38980(19) 0.29397(6) 1.11836(12) 0.0387(6) Uani 1 1 d . . . . .
H32A H 0.4076 0.2870 1.1589 0.046 Uiso 1 1 calc R U . . .
C33 C 0.39053(18) 0.27596(5) 1.07139(11) 0.0331(6) Uani 1 1 d . . . . .
H33A H 0.4102 0.2566 1.0795 0.040 Uiso 1 1 calc R U . . .
C34 C 0.36210(17) 0.28559(5) 1.00964(11) 0.0294(5) Uani 1 1 d . . . . .
C35 C 0.26792(19) 0.35500(5) 0.92705(12) 0.0377(6) Uani 1 1 d . . . . .
C36 C 0.1745(2) 0.36377(6) 0.93305(13) 0.0489(7) Uani 1 1 d . . . . .
H36A H 0.1300 0.3503 0.9443 0.059 Uiso 1 1 calc R U . . .
C37 C 0.1449(2) 0.39192(6) 0.92289(14) 0.0571(8) Uani 1 1 d . . . . .
H37A H 0.0807 0.3977 0.9275 0.068 Uiso 1 1 calc R U . . .
C38 C 0.2084(2) 0.41154(6) 0.90620(15) 0.0585(9) Uani 1 1 d . . . . .
H38A H 0.1885 0.4309 0.8998 0.070 Uiso 1 1 calc R U . . .
C39 C 0.3008(3) 0.40303(6) 0.89876(17) 0.0650(9) Uani 1 1 d . . . . .
H39A H 0.3439 0.4165 0.8861 0.078 Uiso 1 1 calc R U . . .
C40 C 0.3314(2) 0.37490(6) 0.90968(15) 0.0522(8) Uani 1 1 d . . . . .
H40A H 0.3958 0.3692 0.9053 0.063 Uiso 1 1 calc R U . . .
C41 C 0.79679(17) 0.26036(5) 1.02699(11) 0.0291(5) Uani 1 1 d . . . . .
C42 C 0.79537(17) 0.27882(5) 0.97714(11) 0.0299(5) Uani 1 1 d . . . . .
C43 C 0.76595(19) 0.26883(5) 0.91587(11) 0.0361(6) Uani 1 1 d . . . . .
H43A H 0.7436 0.2497 0.9083 0.043 Uiso 1 1 calc R U . . .
C44 C 0.7695(2) 0.28632(6) 0.86835(12) 0.0404(6) Uani 1 1 d . . . . .
H44A H 0.7514 0.2791 0.8280 0.048 Uiso 1 1 calc R U . . .
C45 C 0.7998(2) 0.31499(6) 0.87818(12) 0.0426(6) Uani 1 1 d . . . . .
H45A H 0.8006 0.3271 0.8444 0.051 Uiso 1 1 calc R U . . .
C46 C 0.82802(19) 0.32547(5) 0.93543(12) 0.0374(6) Uani 1 1 d . . . . .
H46A H 0.8473 0.3449 0.9412 0.045 Uiso 1 1 calc R U . . .
C47 C 0.82929(17) 0.30771(5) 0.98739(11) 0.0309(5) Uani 1 1 d . . . . .
C48 C 0.86493(17) 0.31764(5) 1.04681(11) 0.0313(5) Uani 1 1 d . . . . .
C49 C 0.87076(18) 0.29897(5) 1.09667(11) 0.0324(5) Uani 1 1 d . . . . .
C50 C 0.9118(2) 0.30804(6) 1.15742(12) 0.0400(6) Uani 1 1 d . . . . .
H50A H 0.9335 0.3273 1.1647 0.048 Uiso 1 1 calc R U . . .
C51 C 0.9205(2) 0.28968(6) 1.20524(13) 0.0476(7) Uani 1 1 d . . . . .
H51A H 0.9482 0.2962 1.2453 0.057 Uiso 1 1 calc R U . . .
C52 C 0.8886(2) 0.26100(6) 1.19540(12) 0.0451(7) Uani 1 1 d . . . . .
H52A H 0.8960 0.2483 1.2289 0.054 Uiso 1 1 calc R U . . .
C53 C 0.84729(19) 0.25152(5) 1.13848(11) 0.0371(6) Uani 1 1 d . . . . .
H53A H 0.8245 0.2323 1.1328 0.044 Uiso 1 1 calc R U . . .
C54 C 0.83764(17) 0.27002(5) 1.08672(11) 0.0305(5) Uani 1 1 d . . . . .
C55 C 0.89927(18) 0.34790(5) 1.05721(11) 0.0328(6) Uani 1 1 d . . . . .
C56 C 0.8339(2) 0.36884(5) 1.06846(13) 0.0429(7) Uani 1 1 d . . . . .
H56A H 0.7675 0.3639 1.0701 0.052 Uiso 1 1 calc R U . . .
C57 C 0.8652(2) 0.39693(6) 1.07731(14) 0.0480(7) Uani 1 1 d . . . . .
H57A H 0.8202 0.4111 1.0852 0.058 Uiso 1 1 calc R U . . .
C58 C 0.9617(2) 0.40444(6) 1.07477(13) 0.0457(7) Uani 1 1 d . . . . .
H58A H 0.9829 0.4237 1.0808 0.055 Uiso 1 1 calc R U . . .
C59 C 1.0266(2) 0.38375(6) 1.06353(13) 0.0450(7) Uani 1 1 d . . . . .
H59A H 1.0929 0.3888 1.0619 0.054 Uiso 1 1 calc R U . . .
C60 C 0.9958(2) 0.35560(5) 1.05462(12) 0.0402(6) Uani 1 1 d . . . . .
H60A H 1.0410 0.3415 1.0467 0.048 Uiso 1 1 calc R U . . .
C61 C 0.61804(17) 0.31310(5) 1.11457(10) 0.0270(5) Uani 1 1 d . . . . .
C62 C 0.60710(19) 0.33790(5) 1.14579(11) 0.0328(6) Uani 1 1 d . . . . .
H62A H 0.5897 0.3552 1.1239 0.039 Uiso 1 1 calc R U . . .
C63 C 0.62112(19) 0.33789(5) 1.20864(11) 0.0336(6) Uani 1 1 d . . . . .
H63A H 0.6131 0.3552 1.2289 0.040 Uiso 1 1 calc R U . . .
C64 C 0.64661(18) 0.31312(5) 1.24292(10) 0.0297(5) Uani 1 1 d . . . . .
C65 C 0.65722(19) 0.28839(5) 1.21016(11) 0.0321(6) Uani 1 1 d . . . . .
H65A H 0.6751 0.2711 1.2319 0.038 Uiso 1 1 calc R U . . .
C66 C 0.64277(18) 0.28805(5) 1.14775(10) 0.0303(5) Uani 1 1 d . . . . .
H66A H 0.6497 0.2707 1.1272 0.036 Uiso 1 1 calc R U . . .
C67 C 0.6633(2) 0.31227(5) 1.31214(11) 0.0345(6) Uani 1 1 d . . . . .
C68 C 0.6431(2) 0.34131(5) 1.33862(11) 0.0447(7) Uani 1 1 d . . . . .
H68A H 0.6546 0.3399 1.3830 0.067 Uiso 1 1 calc R U . . .
H68B H 0.6880 0.3557 1.3277 0.067 Uiso 1 1 calc R U . . .
H68C H 0.5738 0.3469 1.3221 0.067 Uiso 1 1 calc R U . . .
C69 C 0.5926(2) 0.28995(5) 1.33029(12) 0.0420(7) Uani 1 1 d . . . . .
H69A H 0.6029 0.2893 1.3747 0.063 Uiso 1 1 calc R U . . .
H69B H 0.5234 0.2953 1.3126 0.063 Uiso 1 1 calc R U . . .
H69C H 0.6067 0.2711 1.3150 0.063 Uiso 1 1 calc R U . . .
C70 C 0.7712(2) 0.30360(6) 1.33959(11) 0.0426(7) Uani 1 1 d . . . . .
H70A H 0.7817 0.3031 1.3840 0.064 Uiso 1 1 calc R U . . .
H70B H 0.7842 0.2846 1.3245 0.064 Uiso 1 1 calc R U . . .
H70C H 0.8167 0.3175 1.3278 0.064 Uiso 1 1 calc R U . . .
C71 C 0.54904(18) 0.31367(5) 0.87320(10) 0.0291(5) Uani 1 1 d . . . . .
C72 C 0.56103(18) 0.33860(5) 0.84175(11) 0.0321(6) Uani 1 1 d . . . . .
H72A H 0.5730 0.3562 0.8630 0.039 Uiso 1 1 calc R U . . .
C73 C 0.55550(19) 0.33774(5) 0.77981(11) 0.0360(6) Uani 1 1 d . . . . .
H73A H 0.5645 0.3550 0.7593 0.043 Uiso 1 1 calc R U . . .
C74 C 0.5372(2) 0.31260(5) 0.74625(11) 0.0370(6) Uani 1 1 d . . . . .
C75 C 0.5225(2) 0.28801(5) 0.77871(11) 0.0374(6) Uani 1 1 d . . . . .
H75A H 0.5080 0.2705 0.7574 0.045 Uiso 1 1 calc R U . . .
C76 C 0.52840(19) 0.28843(5) 0.84032(11) 0.0329(6) Uani 1 1 d . . . . .
H76A H 0.5183 0.2713 0.8607 0.039 Uiso 1 1 calc R U . . .
C77 C 0.5341(3) 0.31075(6) 0.67824(12) 0.0497(7) Uani 1 1 d D U . . .
C78 C 0.4306(3) 0.29928(7) 0.64533(13) 0.0666(9) Uani 1 1 d . U . . .
H78A H 0.3788 0.3129 0.6503 0.100 Uiso 1 1 calc R U . . .
H78B H 0.4292 0.2968 0.6019 0.100 Uiso 1 1 calc R U . . .
H78C H 0.4182 0.2808 0.6629 0.100 Uiso 1 1 calc R U . . .
C79 C 0.5500(3) 0.33967(6) 0.65067(12) 0.0516(7) Uani 1 1 d . U . . .
H79A H 0.5034 0.3536 0.6613 0.077 Uiso 1 1 calc R U . . .
H79B H 0.6186 0.3461 0.6667 0.077 Uiso 1 1 calc R U . . .
H79C H 0.5383 0.3379 0.6063 0.077 Uiso 1 1 calc R U . . .
C80 C 0.6367(8) 0.2937(3) 0.6705(8) 0.069(3) Uani 0.5 1 d D U P B 1
H80A H 0.6374 0.2921 0.6272 0.103 Uiso 0.5 1 calc R U P B 1
H80B H 0.6955 0.3045 0.6915 0.103 Uiso 0.5 1 calc R U P B 1
H80C H 0.6379 0.2746 0.6883 0.103 Uiso 0.5 1 calc R U P B 1
C80B C 0.6003(7) 0.2876(2) 0.6656(7) 0.055(2) Uani 0.5 1 d . U P B 2
H80D H 0.5974 0.2867 0.6217 0.082 Uiso 0.5 1 calc R U P B 2
H80E H 0.6689 0.2915 0.6872 0.082 Uiso 0.5 1 calc R U P B 2
H80F H 0.5783 0.2693 0.6793 0.082 Uiso 0.5 1 calc R U P B 2
C1A C 0.58477(17) 0.52965(4) 0.26027(10) 0.0250(5) Uani 1 1 d . . . . .
C2A C 0.68885(17) 0.52753(5) 0.27372(10) 0.0278(5) Uani 1 1 d . . . . .
C3A C 0.74202(18) 0.55277(5) 0.28533(11) 0.0311(5) Uani 1 1 d . . . . .
H3AB H 0.8127 0.5517 0.2955 0.037 Uiso 1 1 calc R U . . .
C4A C 0.69779(18) 0.57998(5) 0.28303(11) 0.0306(5) Uani 1 1 d . . . . .
C5A C 0.59418(18) 0.58142(5) 0.26630(10) 0.0280(5) Uani 1 1 d . . . . .
H5AA H 0.5618 0.5995 0.2622 0.034 Uiso 1 1 calc R U . . .
C6A C 0.53796(17) 0.55650(5) 0.25553(10) 0.0261(5) Uani 1 1 d . . . . .
C7A C 0.43132(17) 0.55103(5) 0.24147(10) 0.0262(5) Uani 1 1 d . . . . .
C8A C 0.34834(18) 0.56876(5) 0.23238(10) 0.0297(5) Uani 1 1 d . . . . .
H8AA H 0.3570 0.5889 0.2339 0.036 Uiso 1 1 calc R U . . .
C9A C 0.25271(18) 0.55727(5) 0.22115(11) 0.0326(6) Uani 1 1 d . . . . .
C10A C 0.24321(19) 0.52731(5) 0.21971(11) 0.0336(6) Uani 1 1 d . . . . .
H10B H 0.1781 0.5193 0.2122 0.040 Uiso 1 1 calc R U . . .
C11A C 0.32471(18) 0.50865(5) 0.22879(10) 0.0290(5) Uani 1 1 d . . . . .
C12A C 0.41942(17) 0.52104(5) 0.23946(10) 0.0256(5) Uani 1 1 d . . . . .
C13A C 0.76410(19) 0.60620(5) 0.30183(12) 0.0374(6) Uani 1 1 d . . . . .
C14A C 0.8121(3) 0.60332(7) 0.37022(14) 0.0605(9) Uani 1 1 d . . . . .
H14D H 0.8506 0.5856 0.3772 0.091 Uiso 1 1 calc R U . . .
H14E H 0.8563 0.6196 0.3833 0.091 Uiso 1 1 calc R U . . .
H14F H 0.7597 0.6029 0.3936 0.091 Uiso 1 1 calc R U . . .
C15A C 0.8471(2) 0.60783(6) 0.26641(16) 0.0578(9) Uani 1 1 d . . . . .
H15D H 0.8857 0.5901 0.2721 0.087 Uiso 1 1 calc R U . . .
H15E H 0.8177 0.6105 0.2231 0.087 Uiso 1 1 calc R U . . .
H15F H 0.8911 0.6240 0.2814 0.087 Uiso 1 1 calc R U . . .
C16A C 0.7050(2) 0.63385(6) 0.29258(17) 0.0609(9) Uani 1 1 d . . . . .
H16D H 0.6516 0.6330 0.3151 0.091 Uiso 1 1 calc R U . . .
H16E H 0.7493 0.6499 0.3075 0.091 Uiso 1 1 calc R U . . .
H16F H 0.6760 0.6365 0.2492 0.091 Uiso 1 1 calc R U . . .
C17A C 0.1622(2) 0.57735(6) 0.21154(13) 0.0439(7) Uani 1 1 d . . . . .
C18A C 0.1707(2) 0.59686(6) 0.26705(14) 0.0670(10) Uani 1 1 d D . . . .
H18G H 0.1706 0.5852 0.3032 0.101 Uiso 1 1 calc R U . . .
H18H H 0.2329 0.6078 0.2731 0.101 Uiso 1 1 calc R U . . .
H18I H 0.1140 0.6101 0.2604 0.101 Uiso 1 1 calc R U . . .
C19A C 0.1625(2) 0.59594(6) 0.15622(14) 0.0622(9) Uani 1 1 d D . . . .
H19G H 0.2259 0.6063 0.1621 0.093 Uiso 1 1 calc R U . . .
H19H H 0.1544 0.5839 0.1199 0.093 Uiso 1 1 calc R U . . .
H19I H 0.1075 0.6097 0.1510 0.093 Uiso 1 1 calc R U . . .
C20A C 0.06259(19) 0.56154(6) 0.20109(13) 0.0531(8) Uani 1 1 d D . . . .
H20G H 0.0610 0.5494 0.2363 0.080 Uiso 1 1 calc R U . . .
H20H H 0.0080 0.5754 0.1957 0.080 Uiso 1 1 calc R U . . .
H20I H 0.0549 0.5496 0.1646 0.080 Uiso 1 1 calc R U . . .
C21A C 0.74022(17) 0.49947(5) 0.27458(11) 0.0285(5) Uani 1 1 d . . . . .
C22A C 0.78568(18) 0.49200(5) 0.22633(11) 0.0302(5) Uani 1 1 d . . . . .
C23A C 0.7864(2) 0.51080(5) 0.17646(11) 0.0366(6) Uani 1 1 d . . . . .
H23B H 0.7547 0.5289 0.1751 0.044 Uiso 1 1 calc R U . . .
C24A C 0.8316(2) 0.50318(5) 0.13101(13) 0.0454(7) Uani 1 1 d . . . . .
H24B H 0.8316 0.5161 0.0984 0.054 Uiso 1 1 calc R U . . .
C25A C 0.8787(2) 0.47637(5) 0.13158(13) 0.0482(7) Uani 1 1 d . . . . .
H25B H 0.9102 0.4713 0.0994 0.058 Uiso 1 1 calc R U . . .
C26A C 0.8794(2) 0.45776(5) 0.17770(12) 0.0414(6) Uani 1 1 d . . . . .
H26B H 0.9110 0.4397 0.1773 0.050 Uiso 1 1 calc R U . . .
C27A C 0.83337(18) 0.46473(5) 0.22702(11) 0.0319(6) Uani 1 1 d . . . . .
C28A C 0.83607(17) 0.44582(5) 0.27580(11) 0.0313(5) Uani 1 1 d . . . . .
C29A C 0.79565(17) 0.45392(5) 0.32538(11) 0.0321(5) Uani 1 1 d . . . . .
C30A C 0.80271(19) 0.43619(5) 0.37776(12) 0.0397(6) Uani 1 1 d . . . . .
H30B H 0.8304 0.4176 0.3778 0.048 Uiso 1 1 calc R U . . .
C31A C 0.7708(2) 0.44534(6) 0.42748(13) 0.0466(7) Uani 1 1 d . . . . .
H31B H 0.7774 0.4333 0.4620 0.056 Uiso 1 1 calc R U . . .
C32A C 0.7278(2) 0.47270(6) 0.42811(12) 0.0438(7) Uani 1 1 d . . . . .
H32B H 0.7075 0.4791 0.4636 0.053 Uiso 1 1 calc R U . . .
C33A C 0.71499(19) 0.48999(5) 0.37836(11) 0.0364(6) Uani 1 1 d . . . . .
H33B H 0.6840 0.5081 0.3790 0.044 Uiso 1 1 calc R U . . .
C34A C 0.74781(18) 0.48118(5) 0.32513(11) 0.0317(5) Uani 1 1 d . . . . .
C35A C 0.88316(18) 0.41700(5) 0.27574(12) 0.0334(6) Uani 1 1 d . . . . .
C36A C 0.9829(2) 0.41296(5) 0.30272(14) 0.0484(7) Uani 1 1 d . . . . .
H36B H 1.0225 0.4287 0.3201 0.058 Uiso 1 1 calc R U . . .
C37A C 1.0249(2) 0.38603(6) 0.30438(16) 0.0552(8) Uani 1 1 d . . . . .
H37B H 1.0932 0.3834 0.3232 0.066 Uiso 1 1 calc R U . . .
C38A C 0.9690(2) 0.36301(5) 0.27917(13) 0.0444(7) Uani 1 1 d . . . . .
H38B H 0.9983 0.3446 0.2808 0.053 Uiso 1 1 calc R U . . .
C39A C 0.87007(19) 0.36681(5) 0.25149(12) 0.0394(6) Uani 1 1 d . . . . .
H39B H 0.8310 0.3510 0.2338 0.047 Uiso 1 1 calc R U . . .
C40A C 0.82764(19) 0.39385(5) 0.24958(12) 0.0371(6) Uani 1 1 d . . . . .
H40B H 0.7596 0.3964 0.2300 0.045 Uiso 1 1 calc R U . . .
C41A C 0.31230(17) 0.47695(5) 0.23148(10) 0.0284(5) Uani 1 1 d . . . . .
C42A C 0.32492(17) 0.45938(5) 0.18291(11) 0.0310(5) Uani 1 1 d . . . . .
C43A C 0.34588(19) 0.47121(5) 0.12827(11) 0.0368(6) Uani 1 1 d . . . . .
H43B H 0.3542 0.4913 0.1252 0.044 Uiso 1 1 calc R U . . .
C44A C 0.3541(2) 0.45412(6) 0.08066(12) 0.0421(6) Uani 1 1 d . . . . .
H44B H 0.3674 0.4624 0.0447 0.050 Uiso 1 1 calc R U . . .
C45A C 0.3429(2) 0.42416(6) 0.08433(12) 0.0446(7) Uani 1 1 d . . . . .
H45B H 0.3482 0.4125 0.0507 0.054 Uiso 1 1 calc R U . . .
C46A C 0.32466(19) 0.41202(6) 0.13529(12) 0.0393(6) Uani 1 1 d . . . . .
H46B H 0.3192 0.3918 0.1372 0.047 Uiso 1 1 calc R U . . .
C47A C 0.31342(18) 0.42894(5) 0.18646(11) 0.0328(6) Uani 1 1 d . . . . .
C48A C 0.29250(18) 0.41662(5) 0.23912(11) 0.0330(6) Uani 1 1 d . . . . .
C49A C 0.27947(17) 0.43407(5) 0.28764(11) 0.0307(5) Uani 1 1 d . . . . .
C50A C 0.25843(19) 0.42254(5) 0.34198(11) 0.0366(6) Uani 1 1 d . . . . .
H50B H 0.2563 0.4024 0.3465 0.044 Uiso 1 1 calc R U . . .
C51A C 0.2413(2) 0.43958(6) 0.38760(12) 0.0406(6) Uani 1 1 d . . . . .
H51B H 0.2278 0.4312 0.4234 0.049 Uiso 1 1 calc R U . . .
C52A C 0.2436(2) 0.46963(5) 0.38195(12) 0.0392(6) Uani 1 1 d . . . . .
H52B H 0.2292 0.4814 0.4133 0.047 Uiso 1 1 calc R U . . .
C53A C 0.26644(18) 0.48175(5) 0.33170(11) 0.0347(6) Uani 1 1 d . . . . .
H53B H 0.2692 0.5020 0.3288 0.042 Uiso 1 1 calc R U . . .
C54A C 0.28618(17) 0.46460(5) 0.28341(11) 0.0298(5) Uani 1 1 d . . . . .
C55A C 0.28203(19) 0.38490(5) 0.24344(12) 0.0365(6) Uani 1 1 d . . . . .
C56A C 0.3548(2) 0.36857(6) 0.27986(15) 0.0532(8) Uani 1 1 d . . . . .
H56B H 0.4137 0.3775 0.3020 0.064 Uiso 1 1 calc R U . . .
C57A C 0.3435(2) 0.33933(6) 0.28463(17) 0.0631(9) Uani 1 1 d . . . . .
H57B H 0.3939 0.3285 0.3106 0.076 Uiso 1 1 calc R U . . .
C58A C 0.2598(2) 0.32584(6) 0.25215(15) 0.0540(8) Uani 1 1 d . . . . .
H58B H 0.2526 0.3057 0.2549 0.065 Uiso 1 1 calc R U . . .
C59A C 0.1871(2) 0.34173(6) 0.21582(14) 0.0529(8) Uani 1 1 d . . . . .
H59B H 0.1290 0.3326 0.1933 0.063 Uiso 1 1 calc R U . . .
C60A C 0.1970(2) 0.37111(6) 0.21146(13) 0.0455(7) Uani 1 1 d . . . . .
H60B H 0.1453 0.3819 0.1864 0.055 Uiso 1 1 calc R U . . .
C61A C 0.52549(17) 0.43685(5) 0.36936(10) 0.0270(5) Uani 1 1 d . . . . .
C62A C 0.54694(18) 0.41197(5) 0.40343(10) 0.0310(5) Uani 1 1 d . . . . .
H62B H 0.5668 0.3952 0.3854 0.037 Uiso 1 1 calc R U . . .
C63A C 0.53926(19) 0.41167(5) 0.46385(11) 0.0327(6) Uani 1 1 d . . . . .
H63B H 0.5539 0.3945 0.4864 0.039 Uiso 1 1 calc R U . . .
C64A C 0.51107(18) 0.43552(5) 0.49268(10) 0.0308(5) Uani 1 1 d . . . . .
C65A C 0.48712(19) 0.45996(5) 0.45692(11) 0.0327(6) Uani 1 1 d . . . . .
H65B H 0.4651 0.4765 0.4746 0.039 Uiso 1 1 calc R U . . .
C66A C 0.49442(18) 0.46084(5) 0.39692(10) 0.0300(5) Uani 1 1 d . . . . .
H66B H 0.4782 0.4779 0.3741 0.036 Uiso 1 1 calc R U . . .
C67A C 0.5074(2) 0.43614(5) 0.55986(11) 0.0385(6) Uani 1 1 d . . . . .
C68A C 0.5332(2) 0.40763(5) 0.59134(12) 0.0457(7) Uani 1 1 d . . . . .
H68D H 0.5296 0.4093 0.6342 0.068 Uiso 1 1 calc R U . . .
H68E H 0.4858 0.3931 0.5715 0.068 Uiso 1 1 calc R U . . .
H68F H 0.6009 0.4021 0.5887 0.068 Uiso 1 1 calc R U . . .
C69A C 0.5828(3) 0.45825(6) 0.59285(13) 0.0680(10) Uani 1 1 d . . . . .
H69D H 0.5680 0.4770 0.5735 0.102 Uiso 1 1 calc R U . . .
H69E H 0.5782 0.4595 0.6356 0.102 Uiso 1 1 calc R U . . .
H69F H 0.6503 0.4524 0.5905 0.102 Uiso 1 1 calc R U . . .
C70A C 0.4014(3) 0.44446(7) 0.56580(14) 0.0664(10) Uani 1 1 d . . . . .
H70D H 0.3832 0.4629 0.5457 0.100 Uiso 1 1 calc R U . . .
H70E H 0.3541 0.4298 0.5465 0.100 Uiso 1 1 calc R U . . .
H70F H 0.3996 0.4460 0.6089 0.100 Uiso 1 1 calc R U . . .
C71A C 0.58892(17) 0.44142(5) 0.14496(10) 0.0281(5) Uani 1 1 d . . . . .
C72A C 0.5908(2) 0.41616(5) 0.11290(11) 0.0355(6) Uani 1 1 d . . . . .
H72B H 0.5871 0.3984 0.1326 0.043 Uiso 1 1 calc R U . . .
C73A C 0.59803(19) 0.41662(5) 0.05261(11) 0.0350(6) Uani 1 1 d . . . . .
H73B H 0.5980 0.3991 0.0314 0.042 Uiso 1 1 calc R U . . .
C74A C 0.60531(18) 0.44214(5) 0.02212(10) 0.0300(5) Uani 1 1 d . . . . .
C75A C 0.60529(18) 0.46725(5) 0.05573(11) 0.0317(5) Uani 1 1 d . . . . .
H75B H 0.6114 0.4851 0.0366 0.038 Uiso 1 1 calc R U . . .
C76A C 0.59670(18) 0.46710(5) 0.11554(10) 0.0302(5) Uani 1 1 d . . . . .
H76B H 0.5961 0.4846 0.1367 0.036 Uiso 1 1 calc R U . . .
C77A C 0.61193(19) 0.44344(5) -0.04443(11) 0.0335(6) Uani 1 1 d . . . . .
C78A C 0.7125(2) 0.45638(6) -0.04912(12) 0.0429(7) Uani 1 1 d . . . . .
H78D H 0.7169 0.4572 -0.0919 0.064 Uiso 1 1 calc R U . . .
H78E H 0.7182 0.4757 -0.0320 0.064 Uiso 1 1 calc R U . . .
H78F H 0.7666 0.4445 -0.0264 0.064 Uiso 1 1 calc R U . . .
C79A C 0.6029(2) 0.41371(5) -0.07409(11) 0.0426(7) Uani 1 1 d . . . . .
H79D H 0.6075 0.4155 -0.1168 0.064 Uiso 1 1 calc R U . . .
H79E H 0.6569 0.4014 -0.0524 0.064 Uiso 1 1 calc R U . . .
H79F H 0.5385 0.4052 -0.0720 0.064 Uiso 1 1 calc R U . . .
C80A C 0.5269(2) 0.46215(5) -0.07994(11) 0.0404(6) Uani 1 1 d D . . . .
H80G H 0.5312 0.4630 -0.1228 0.061 Uiso 1 1 calc R U . . .
H80H H 0.4627 0.4539 -0.0769 0.061 Uiso 1 1 calc R U . . .
H80I H 0.5328 0.4815 -0.0628 0.061 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.8317(18) . ?
Ga1 N5 1.8359(18) . ?
Ga1 N1 1.8450(18) . ?
Ga1A N5A 1.8310(18) . ?
Ga1A N1A 1.8407(18) . ?
Ga1A N2A 1.8426(18) . ?
N1 C12 1.403(3) . ?
N1 C1 1.407(3) . ?
N2 N3 1.388(2) . ?
N2 C61 1.418(3) . ?
N3 N4 1.267(3) . ?
N4 N5 1.386(2) . ?
N5 C71 1.412(3) . ?
N1A C1A 1.408(3) . ?
N1A C12A 1.416(3) . ?
N2A N3A 1.387(2) . ?
N2A C61A 1.413(3) . ?
N3A N4A 1.270(3) . ?
N4A N5A 1.386(2) . ?
N5A C71A 1.419(3) . ?
C1 C2 1.404(3) . ?
C1 C6 1.404(3) . ?
C2 C3 1.386(3) . ?
C2 C21 1.490(3) . ?
C3 C4 1.406(3) . ?
C3 H3B 0.9500 . ?
C4 C5 1.388(3) . ?
C4 C13 1.532(3) . ?
C5 C6 1.395(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.440(3) . ?
C7 C8 1.396(3) . ?
C7 C12 1.411(3) . ?
C8 C9 1.391(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.405(3) . ?
C9 C17 1.527(3) . ?
C10 C11 1.390(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.402(3) . ?
C11 C41 1.491(3) . ?
C13 C16 1.517(4) . ?
C13 C14 1.526(4) . ?
C13 C15 1.538(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19B 1.512(5) . ?
C17 C19 1.532(6) . ?
C17 C18B 1.534(5) . ?
C17 C18 1.535(6) . ?
C17 C20 1.539(6) . ?
C17 C20B 1.544(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21 C22 1.405(3) . ?
C21 C34 1.412(3) . ?
C22 C23 1.425(3) . ?
C22 C27 1.437(3) . ?
C23 C24 1.353(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.417(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.350(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.424(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.407(3) . ?
C28 C29 1.402(3) . ?
C28 C35 1.501(3) . ?
C29 C30 1.432(3) . ?
C29 C34 1.433(3) . ?
C30 C31 1.359(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.414(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.354(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.433(3) . ?
C33 H33A 0.9500 . ?
C35 C36 1.383(4) . ?
C35 C40 1.389(4) . ?
C36 C37 1.383(4) . ?
C36 H36A 0.9500 . ?
C37 C38 1.374(4) . ?
C37 H37A 0.9500 . ?
C38 C39 1.376(5) . ?
C38 H38A 0.9500 . ?
C39 C40 1.387(4) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 C42 1.413(3) . ?
C41 C54 1.414(3) . ?
C42 C43 1.429(3) . ?
C42 C47 1.432(3) . ?
C43 C44 1.357(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.409(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.355(4) . ?
C45 H45A 0.9500 . ?
C46 C47 1.432(3) . ?
C46 H46A 0.9500 . ?
C47 C48 1.400(3) . ?
C48 C49 1.411(3) . ?
C48 C55 1.495(3) . ?
C49 C50 1.426(3) . ?
C49 C54 1.431(3) . ?
C50 C51 1.363(4) . ?
C50 H50A 0.9500 . ?
C51 C52 1.415(4) . ?
C51 H51A 0.9500 . ?
C52 C53 1.358(4) . ?
C52 H52A 0.9500 . ?
C53 C54 1.435(3) . ?
C53 H53A 0.9500 . ?
C55 C60 1.389(3) . ?
C55 C56 1.390(3) . ?
C56 C57 1.384(4) . ?
C56 H56A 0.9500 . ?
C57 C58 1.385(4) . ?
C57 H57A 0.9500 . ?
C58 C59 1.377(4) . ?
C58 H58A 0.9500 . ?
C59 C60 1.385(3) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
C61 C62 1.382(3) . ?
C61 C66 1.392(3) . ?
C62 C63 1.386(3) . ?
C62 H62A 0.9500 . ?
C63 C64 1.395(3) . ?
C63 H63A 0.9500 . ?
C64 C65 1.397(3) . ?
C64 C67 1.526(3) . ?
C65 C66 1.376(3) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
C67 C70 1.532(4) . ?
C67 C68 1.533(3) . ?
C67 C69 1.540(3) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C76 1.390(3) . ?
C71 C72 1.394(3) . ?
C72 C73 1.381(3) . ?
C72 H72A 0.9500 . ?
C73 C74 1.392(3) . ?
C73 H73A 0.9500 . ?
C74 C75 1.401(3) . ?
C74 C77 1.525(3) . ?
C75 C76 1.372(3) . ?
C75 H75A 0.9500 . ?
C76 H76A 0.9500 . ?
C77 C80B 1.483(11) . ?
C77 C79 1.525(4) . ?
C77 C78 1.550(5) . ?
C77 C80 1.662(11) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C80B H80D 0.9800 . ?
C80B H80E 0.9800 . ?
C80B H80F 0.9800 . ?
C1A C2A 1.400(3) . ?
C1A C6A 1.405(3) . ?
C2A C3A 1.384(3) . ?
C2A C21A 1.489(3) . ?
C3A C4A 1.407(3) . ?
C3A H3AB 0.9500 . ?
C4A C5A 1.393(3) . ?
C4A C13A 1.532(3) . ?
C5A C6A 1.391(3) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.453(3) . ?
C7A C8A 1.389(3) . ?
C7A C12A 1.413(3) . ?
C8A C9A 1.391(3) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.408(3) . ?
C9A C17A 1.536(3) . ?
C10A C11A 1.400(3) . ?
C10A H10B 0.9500 . ?
C11A C12A 1.397(3) . ?
C11A C41A 1.496(3) . ?
C13A C16A 1.518(4) . ?
C13A C15A 1.529(4) . ?
C13A C14A 1.543(4) . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A C19A 1.520(4) . ?
C17A C20A 1.529(4) . ?
C17A C18A 1.532(4) . ?
C18A H18G 0.9800 . ?
C18A H18H 0.9800 . ?
C18A H18I 0.9800 . ?
C19A H19G 0.9800 . ?
C19A H19H 0.9800 . ?
C19A H19I 0.9800 . ?
C20A H20G 0.9800 . ?
C20A H20H 0.9800 . ?
C20A H20I 0.9800 . ?
C21A C34A 1.410(3) . ?
C21A C22A 1.410(3) . ?
C22A C23A 1.428(3) . ?
C22A C27A 1.434(3) . ?
C23A C24A 1.356(3) . ?
C23A H23B 0.9500 . ?
C24A C25A 1.411(4) . ?
C24A H24B 0.9500 . ?
C25A C26A 1.354(4) . ?
C25A H25B 0.9500 . ?
C26A C27A 1.430(3) . ?
C26A H26B 0.9500 . ?
C27A C28A 1.405(3) . ?
C28A C29A 1.403(3) . ?
C28A C35A 1.497(3) . ?
C29A C30A 1.428(3) . ?
C29A C34A 1.435(3) . ?
C30A C31A 1.358(4) . ?
C30A H30B 0.9500 . ?
C31A C32A 1.412(4) . ?
C31A H31B 0.9500 . ?
C32A C33A 1.362(4) . ?
C32A H32B 0.9500 . ?
C33A C34A 1.430(3) . ?
C33A H33B 0.9500 . ?
C35A C40A 1.381(3) . ?
C35A C36A 1.386(4) . ?
C36A C37A 1.384(4) . ?
C36A H36B 0.9500 . ?
C37A C38A 1.372(4) . ?
C37A H37B 0.9500 . ?
C38A C39A 1.378(4) . ?
C38A H38B 0.9500 . ?
C39A C40A 1.390(3) . ?
C39A H39B 0.9500 . ?
C40A H40B 0.9500 . ?
C41A C42A 1.409(3) . ?
C41A C54A 1.419(3) . ?
C42A C43A 1.434(3) . ?
C42A C47A 1.438(3) . ?
C43A C44A 1.362(3) . ?
C43A H43B 0.9500 . ?
C44A C45A 1.415(4) . ?
C44A H44B 0.9500 . ?
C45A C46A 1.352(4) . ?
C45A H45B 0.9500 . ?
C46A C47A 1.434(3) . ?
C46A H46B 0.9500 . ?
C47A C48A 1.403(3) . ?
C48A C49A 1.407(3) . ?
C48A C55A 1.497(3) . ?
C49A C50A 1.424(3) . ?
C49A C54A 1.436(3) . ?
C50A C51A 1.361(4) . ?
C50A H50B 0.9500 . ?
C51A C52A 1.413(4) . ?
C51A H51B 0.9500 . ?
C52A C53A 1.362(3) . ?
C52A H52B 0.9500 . ?
C53A C54A 1.424(3) . ?
C53A H53B 0.9500 . ?
C55A C56A 1.379(4) . ?
C55A C60A 1.391(4) . ?
C56A C57A 1.384(4) . ?
C56A H56B 0.9500 . ?
C57A C58A 1.375(4) . ?
C57A H57B 0.9500 . ?
C58A C59A 1.366(4) . ?
C58A H58B 0.9500 . ?
C59A C60A 1.388(4) . ?
C59A H59B 0.9500 . ?
C60A H60B 0.9500 . ?
C61A C62A 1.391(3) . ?
C61A C66A 1.394(3) . ?
C62A C63A 1.387(3) . ?
C62A H62B 0.9500 . ?
C63A C64A 1.389(3) . ?
C63A H63B 0.9500 . ?
C64A C65A 1.396(3) . ?
C64A C67A 1.525(3) . ?
C65A C66A 1.377(3) . ?
C65A H65B 0.9500 . ?
C66A H66B 0.9500 . ?
C67A C68A 1.517(3) . ?
C67A C69A 1.537(4) . ?
C67A C70A 1.541(4) . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C69A H69D 0.9800 . ?
C69A H69E 0.9800 . ?
C69A H69F 0.9800 . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 0.9800 . ?
C71A C76A 1.388(3) . ?
C71A C72A 1.389(3) . ?
C72A C73A 1.383(3) . ?
C72A H72B 0.9500 . ?
C73A C74A 1.392(3) . ?
C73A H73B 0.9500 . ?
C74A C75A 1.398(3) . ?
C74A C77A 1.522(3) . ?
C75A C76A 1.377(3) . ?
C75A H75B 0.9500 . ?
C76A H76B 0.9500 . ?
C77A C78A 1.533(4) . ?
C77A C79A 1.537(3) . ?
C77A C80A 1.538(3) . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 0.9800 . ?
C79A H79D 0.9800 . ?
C79A H79E 0.9800 . ?
C79A H79F 0.9800 . ?
C80A H80G 0.9800 . ?
C80A H80H 0.9800 . ?
C80A H80I 0.9800 . ?

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 N5 85.35(8) . . ?
N2 Ga1 N1 137.28(8) . . ?
N5 Ga1 N1 137.20(8) . . ?
N5A Ga1A N1A 135.97(8) . . ?
N5A Ga1A N2A 85.35(8) . . ?
N1A Ga1A N2A 138.65(8) . . ?
C12 N1 C1 106.09(18) . . ?
C12 N1 Ga1 127.37(15) . . ?
C1 N1 Ga1 126.50(14) . . ?
N3 N2 C61 113.73(17) . . ?
N3 N2 Ga1 111.28(14) . . ?
C61 N2 Ga1 134.90(14) . . ?
N4 N3 N2 116.07(18) . . ?
N3 N4 N5 116.07(18) . . ?
N4 N5 C71 114.27(17) . . ?
N4 N5 Ga1 111.23(14) . . ?
C71 N5 Ga1 134.11(15) . . ?
C1A N1A C12A 105.95(17) . . ?
C1A N1A Ga1A 126.79(15) . . ?
C12A N1A Ga1A 127.18(15) . . ?
N3A N2A C61A 113.49(17) . . ?
N3A N2A Ga1A 111.05(13) . . ?
C61A N2A Ga1A 135.16(15) . . ?
N4A N3A N2A 116.05(17) . . ?
N3A N4A N5A 116.13(17) . . ?
N4A N5A C71A 113.52(17) . . ?
N4A N5A Ga1A 111.41(13) . . ?
C71A N5A Ga1A 134.85(15) . . ?
C2 C1 C6 120.5(2) . . ?
C2 C1 N1 129.2(2) . . ?
C6 C1 N1 110.38(19) . . ?
C3 C2 C1 116.7(2) . . ?
C3 C2 C21 121.3(2) . . ?
C1 C2 C21 121.9(2) . . ?
C2 C3 C4 124.3(2) . . ?
C2 C3 H3B 117.8 . . ?
C4 C3 H3B 117.8 . . ?
C5 C4 C3 117.5(2) . . ?
C5 C4 C13 123.2(2) . . ?
C3 C4 C13 119.3(2) . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C5 C6 C1 120.7(2) . . ?
C5 C6 C7 132.6(2) . . ?
C1 C6 C7 106.68(19) . . ?
C8 C7 C12 120.6(2) . . ?
C8 C7 C6 132.8(2) . . ?
C12 C7 C6 106.59(18) . . ?
C9 C8 C7 119.9(2) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C8 C9 C10 118.0(2) . . ?
C8 C9 C17 121.7(2) . . ?
C10 C9 C17 120.2(2) . . ?
C11 C10 C9 124.0(2) . . ?
C11 C10 H10A 118.0 . . ?
C9 C10 H10A 118.0 . . ?
C10 C11 C12 116.7(2) . . ?
C10 C11 C41 121.8(2) . . ?
C12 C11 C41 121.3(2) . . ?
C11 C12 N1 129.0(2) . . ?
C11 C12 C7 120.8(2) . . ?
N1 C12 C7 110.25(19) . . ?
C16 C13 C14 109.1(2) . . ?
C16 C13 C4 112.0(2) . . ?
C14 C13 C4 111.0(2) . . ?
C16 C13 C15 108.4(2) . . ?
C14 C13 C15 108.0(2) . . ?
C4 C13 C15 108.2(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19B C17 C9 110.4(3) . . ?
C9 C17 C19 115.0(7) . . ?
C19B C17 C18B 108.3(3) . . ?
C9 C17 C18B 109.7(3) . . ?
C9 C17 C18 110.1(6) . . ?
C19 C17 C18 108.1(4) . . ?
C9 C17 C20 107.8(6) . . ?
C19 C17 C20 107.9(4) . . ?
C18 C17 C20 107.6(4) . . ?
C19B C17 C20B 109.9(4) . . ?
C9 C17 C20B 112.3(3) . . ?
C18B C17 C20B 106.1(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18B H18D 109.5 . . ?
C17 C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17 C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17 C19B H19D 109.5 . . ?
C17 C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17 C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17 C20B H20D 109.5 . . ?
C17 C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C17 C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C22 C21 C34 120.3(2) . . ?
C22 C21 C2 118.7(2) . . ?
C34 C21 C2 121.0(2) . . ?
C21 C22 C23 121.9(2) . . ?
C21 C22 C27 119.6(2) . . ?
C23 C22 C27 118.4(2) . . ?
C24 C23 C22 121.3(2) . . ?
C24 C23 H23A 119.4 . . ?
C22 C23 H23A 119.4 . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 H24A 119.8 . . ?
C25 C24 H24A 119.8 . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C25 C26 C27 121.9(3) . . ?
C25 C26 H26A 119.1 . . ?
C27 C26 H26A 119.1 . . ?
C28 C27 C26 122.3(2) . . ?
C28 C27 C22 119.9(2) . . ?
C26 C27 C22 117.8(2) . . ?
C29 C28 C27 120.5(2) . . ?
C29 C28 C35 119.5(2) . . ?
C27 C28 C35 120.0(2) . . ?
C28 C29 C30 122.3(2) . . ?
C28 C29 C34 119.7(2) . . ?
C30 C29 C34 118.0(2) . . ?
C31 C30 C29 121.5(2) . . ?
C31 C30 H30A 119.3 . . ?
C29 C30 H30A 119.3 . . ?
C30 C31 C32 120.1(2) . . ?
C30 C31 H31A 119.9 . . ?
C32 C31 H31A 119.9 . . ?
C33 C32 C31 120.8(2) . . ?
C33 C32 H32A 119.6 . . ?
C31 C32 H32A 119.6 . . ?
C32 C33 C34 121.0(2) . . ?
C32 C33 H33A 119.5 . . ?
C34 C33 H33A 119.5 . . ?
C21 C34 C33 121.5(2) . . ?
C21 C34 C29 119.9(2) . . ?
C33 C34 C29 118.6(2) . . ?
C36 C35 C40 118.8(2) . . ?
C36 C35 C28 120.8(2) . . ?
C40 C35 C28 120.3(2) . . ?
C37 C36 C35 120.8(3) . . ?
C37 C36 H36A 119.6 . . ?
C35 C36 H36A 119.6 . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C37 C38 C39 119.8(3) . . ?
C37 C38 H38A 120.1 . . ?
C39 C38 H38A 120.1 . . ?
C38 C39 C40 120.3(3) . . ?
C38 C39 H39A 119.8 . . ?
C40 C39 H39A 119.8 . . ?
C39 C40 C35 120.1(3) . . ?
C39 C40 H40A 119.9 . . ?
C35 C40 H40A 119.9 . . ?
C42 C41 C54 119.6(2) . . ?
C42 C41 C11 120.9(2) . . ?
C54 C41 C11 119.5(2) . . ?
C41 C42 C43 121.2(2) . . ?
C41 C42 C47 120.1(2) . . ?
C43 C42 C47 118.6(2) . . ?
C44 C43 C42 120.8(2) . . ?
C44 C43 H43A 119.6 . . ?
C42 C43 H43A 119.6 . . ?
C43 C44 C45 120.7(2) . . ?
C43 C44 H44A 119.6 . . ?
C45 C44 H44A 119.6 . . ?
C46 C45 C44 120.5(2) . . ?
C46 C45 H45A 119.7 . . ?
C44 C45 H45A 119.7 . . ?
C45 C46 C47 121.1(2) . . ?
C45 C46 H46A 119.4 . . ?
C47 C46 H46A 119.4 . . ?
C48 C47 C46 121.8(2) . . ?
C48 C47 C42 120.1(2) . . ?
C46 C47 C42 118.1(2) . . ?
C47 C48 C49 120.1(2) . . ?
C47 C48 C55 119.8(2) . . ?
C49 C48 C55 120.0(2) . . ?
C48 C49 C50 121.4(2) . . ?
C48 C49 C54 120.0(2) . . ?
C50 C49 C54 118.6(2) . . ?
C51 C50 C49 121.2(2) . . ?
C51 C50 H50A 119.4 . . ?
C49 C50 H50A 119.4 . . ?
C50 C51 C52 120.3(3) . . ?
C50 C51 H51A 119.9 . . ?
C52 C51 H51A 119.9 . . ?
C53 C52 C51 120.6(2) . . ?
C53 C52 H52A 119.7 . . ?
C51 C52 H52A 119.7 . . ?
C52 C53 C54 121.0(2) . . ?
C52 C53 H53A 119.5 . . ?
C54 C53 H53A 119.5 . . ?
C41 C54 C49 119.9(2) . . ?
C41 C54 C53 121.8(2) . . ?
C49 C54 C53 118.3(2) . . ?
C60 C55 C56 119.1(2) . . ?
C60 C55 C48 120.7(2) . . ?
C56 C55 C48 120.2(2) . . ?
C57 C56 C55 120.2(3) . . ?
C57 C56 H56A 119.9 . . ?
C55 C56 H56A 119.9 . . ?
C56 C57 C58 120.3(3) . . ?
C56 C57 H57A 119.8 . . ?
C58 C57 H57A 119.8 . . ?
C59 C58 C57 119.6(2) . . ?
C59 C58 H58A 120.2 . . ?
C57 C58 H58A 120.2 . . ?
C58 C59 C60 120.4(3) . . ?
C58 C59 H59A 119.8 . . ?
C60 C59 H59A 119.8 . . ?
C59 C60 C55 120.4(2) . . ?
C59 C60 H60A 119.8 . . ?
C55 C60 H60A 119.8 . . ?
C62 C61 C66 118.4(2) . . ?
C62 C61 N2 122.3(2) . . ?
C66 C61 N2 119.23(19) . . ?
C61 C62 C63 120.8(2) . . ?
C61 C62 H62A 119.6 . . ?
C63 C62 H62A 119.6 . . ?
C62 C63 C64 121.9(2) . . ?
C62 C63 H63A 119.1 . . ?
C64 C63 H63A 119.1 . . ?
C63 C64 C65 116.0(2) . . ?
C63 C64 C67 123.4(2) . . ?
C65 C64 C67 120.5(2) . . ?
C66 C65 C64 122.7(2) . . ?
C66 C65 H65A 118.6 . . ?
C64 C65 H65A 118.6 . . ?
C65 C66 C61 120.2(2) . . ?
C65 C66 H66A 119.9 . . ?
C61 C66 H66A 119.9 . . ?
C64 C67 C70 109.6(2) . . ?
C64 C67 C68 112.0(2) . . ?
C70 C67 C68 108.6(2) . . ?
C64 C67 C69 109.0(2) . . ?
C70 C67 C69 108.9(2) . . ?
C68 C67 C69 108.7(2) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C76 C71 C72 118.3(2) . . ?
C76 C71 N5 118.5(2) . . ?
C72 C71 N5 123.1(2) . . ?
C73 C72 C71 120.2(2) . . ?
C73 C72 H72A 119.9 . . ?
C71 C72 H72A 119.9 . . ?
C72 C73 C74 122.5(2) . . ?
C72 C73 H73A 118.8 . . ?
C74 C73 H73A 118.8 . . ?
C73 C74 C75 116.2(2) . . ?
C73 C74 C77 123.7(2) . . ?
C75 C74 C77 120.1(2) . . ?
C76 C75 C74 122.2(2) . . ?
C76 C75 H75A 118.9 . . ?
C74 C75 H75A 118.9 . . ?
C75 C76 C71 120.7(2) . . ?
C75 C76 H76A 119.6 . . ?
C71 C76 H76A 119.6 . . ?
C80B C77 C74 110.5(6) . . ?
C80B C77 C79 115.0(5) . . ?
C74 C77 C79 112.5(2) . . ?
C80B C77 C78 101.1(5) . . ?
C74 C77 C78 108.8(2) . . ?
C79 C77 C78 108.1(2) . . ?
C74 C77 C80 107.0(6) . . ?
C79 C77 C80 100.5(5) . . ?
C78 C77 C80 119.7(5) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C77 C80B H80D 109.5 . . ?
C77 C80B H80E 109.5 . . ?
H80D C80B H80E 109.5 . . ?
C77 C80B H80F 109.5 . . ?
H80D C80B H80F 109.5 . . ?
H80E C80B H80F 109.5 . . ?
C2A C1A C6A 120.6(2) . . ?
C2A C1A N1A 128.5(2) . . ?
C6A C1A N1A 110.9(2) . . ?
C3A C2A C1A 116.9(2) . . ?
C3A C2A C21A 121.4(2) . . ?
C1A C2A C21A 121.6(2) . . ?
C2A C3A C4A 124.0(2) . . ?
C2A C3A H3AB 118.0 . . ?
C4A C3A H3AB 118.0 . . ?
C5A C4A C3A 117.5(2) . . ?
C5A C4A C13A 123.2(2) . . ?
C3A C4A C13A 119.2(2) . . ?
C6A C5A C4A 120.2(2) . . ?
C6A C5A H5AA 119.9 . . ?
C4A C5A H5AA 119.9 . . ?
C5A C6A C1A 120.6(2) . . ?
C5A C6A C7A 133.0(2) . . ?
C1A C6A C7A 106.40(19) . . ?
C8A C7A C12A 120.2(2) . . ?
C8A C7A C6A 133.1(2) . . ?
C12A C7A C6A 106.64(19) . . ?
C7A C8A C9A 120.6(2) . . ?
C7A C8A H8AA 119.7 . . ?
C9A C8A H8AA 119.7 . . ?
C8A C9A C10A 117.9(2) . . ?
C8A C9A C17A 119.5(2) . . ?
C10A C9A C17A 122.5(2) . . ?
C11A C10A C9A 123.4(2) . . ?
C11A C10A H10B 118.3 . . ?
C9A C10A H10B 118.3 . . ?
C12A C11A C10A 116.9(2) . . ?
C12A C11A C41A 121.0(2) . . ?
C10A C11A C41A 122.0(2) . . ?
C11A C12A C7A 121.0(2) . . ?
C11A C12A N1A 128.9(2) . . ?
C7A C12A N1A 110.11(19) . . ?
C16A C13A C15A 108.9(2) . . ?
C16A C13A C4A 112.1(2) . . ?
C15A C13A C4A 111.2(2) . . ?
C16A C13A C14A 108.1(2) . . ?
C15A C13A C14A 108.6(2) . . ?
C4A C13A C14A 107.7(2) . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13A C15A H15D 109.5 . . ?
C13A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C13A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13A C16A H16D 109.5 . . ?
C13A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C13A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C19A C17A C20A 108.2(2) . . ?
C19A C17A C18A 108.3(2) . . ?
C20A C17A C18A 108.7(2) . . ?
C19A C17A C9A 108.6(2) . . ?
C20A C17A C9A 113.3(2) . . ?
C18A C17A C9A 109.6(2) . . ?
C17A C18A H18G 109.5 . . ?
C17A C18A H18H 109.5 . . ?
H18G C18A H18H 109.5 . . ?
C17A C18A H18I 109.5 . . ?
H18G C18A H18I 109.5 . . ?
H18H C18A H18I 109.5 . . ?
C17A C19A H19G 109.5 . . ?
C17A C19A H19H 109.5 . . ?
H19G C19A H19H 109.5 . . ?
C17A C19A H19I 109.5 . . ?
H19G C19A H19I 109.5 . . ?
H19H C19A H19I 109.5 . . ?
C17A C20A H20G 109.5 . . ?
C17A C20A H20H 109.5 . . ?
H20G C20A H20H 109.5 . . ?
C17A C20A H20I 109.5 . . ?
H20G C20A H20I 109.5 . . ?
H20H C20A H20I 109.5 . . ?
C34A C21A C22A 120.3(2) . . ?
C34A C21A C2A 119.8(2) . . ?
C22A C21A C2A 119.8(2) . . ?
C21A C22A C23A 122.2(2) . . ?
C21A C22A C27A 119.4(2) . . ?
C23A C22A C27A 118.4(2) . . ?
C24A C23A C22A 120.9(2) . . ?
C24A C23A H23B 119.5 . . ?
C22A C23A H23B 119.5 . . ?
C23A C24A C25A 120.8(2) . . ?
C23A C24A H24B 119.6 . . ?
C25A C24A H24B 119.6 . . ?
C26A C25A C24A 120.4(2) . . ?
C26A C25A H25B 119.8 . . ?
C24A C25A H25B 119.8 . . ?
C25A C26A C27A 121.3(2) . . ?
C25A C26A H26B 119.4 . . ?
C27A C26A H26B 119.4 . . ?
C28A C27A C26A 121.5(2) . . ?
C28A C27A C22A 120.2(2) . . ?
C26A C27A C22A 118.2(2) . . ?
C29A C28A C27A 120.3(2) . . ?
C29A C28A C35A 119.4(2) . . ?
C27A C28A C35A 120.3(2) . . ?
C28A C29A C30A 122.2(2) . . ?
C28A C29A C34A 119.8(2) . . ?
C30A C29A C34A 117.9(2) . . ?
C31A C30A C29A 121.4(2) . . ?
C31A C30A H30B 119.3 . . ?
C29A C30A H30B 119.3 . . ?
C30A C31A C32A 120.4(2) . . ?
C30A C31A H31B 119.8 . . ?
C32A C31A H31B 119.8 . . ?
C33A C32A C31A 120.7(2) . . ?
C33A C32A H32B 119.7 . . ?
C31A C32A H32B 119.7 . . ?
C32A C33A C34A 120.7(2) . . ?
C32A C33A H33B 119.7 . . ?
C34A C33A H33B 119.7 . . ?
C21A C34A C33A 121.3(2) . . ?
C21A C34A C29A 119.8(2) . . ?
C33A C34A C29A 118.7(2) . . ?
C40A C35A C36A 118.8(2) . . ?
C40A C35A C28A 120.6(2) . . ?
C36A C35A C28A 120.6(2) . . ?
C37A C36A C35A 120.2(2) . . ?
C37A C36A H36B 119.9 . . ?
C35A C36A H36B 119.9 . . ?
C38A C37A C36A 120.8(3) . . ?
C38A C37A H37B 119.6 . . ?
C36A C37A H37B 119.6 . . ?
C37A C38A C39A 119.6(2) . . ?
C37A C38A H38B 120.2 . . ?
C39A C38A H38B 120.2 . . ?
C38A C39A C40A 119.8(2) . . ?
C38A C39A H39B 120.1 . . ?
C40A C39A H39B 120.1 . . ?
C35A C40A C39A 120.8(2) . . ?
C35A C40A H40B 119.6 . . ?
C39A C40A H40B 119.6 . . ?
C42A C41A C54A 119.9(2) . . ?
C42A C41A C11A 120.9(2) . . ?
C54A C41A C11A 119.3(2) . . ?
C41A C42A C43A 121.5(2) . . ?
C41A C42A C47A 120.1(2) . . ?
C43A C42A C47A 118.4(2) . . ?
C44A C43A C42A 121.0(2) . . ?
C44A C43A H43B 119.5 . . ?
C42A C43A H43B 119.5 . . ?
C43A C44A C45A 120.5(2) . . ?
C43A C44A H44B 119.8 . . ?
C45A C44A H44B 119.8 . . ?
C46A C45A C44A 120.6(2) . . ?
C46A C45A H45B 119.7 . . ?
C44A C45A H45B 119.7 . . ?
C45A C46A C47A 121.5(2) . . ?
C45A C46A H46B 119.3 . . ?
C47A C46A H46B 119.3 . . ?
C48A C47A C46A 122.0(2) . . ?
C48A C47A C42A 120.0(2) . . ?
C46A C47A C42A 118.1(2) . . ?
C47A C48A C49A 120.1(2) . . ?
C47A C48A C55A 120.2(2) . . ?
C49A C48A C55A 119.7(2) . . ?
C48A C49A C50A 122.1(2) . . ?
C48A C49A C54A 120.4(2) . . ?
C50A C49A C54A 117.5(2) . . ?
C51A C50A C49A 121.8(2) . . ?
C51A C50A H50B 119.1 . . ?
C49A C50A H50B 119.1 . . ?
C50A C51A C52A 120.3(2) . . ?
C50A C51A H51B 119.9 . . ?
C52A C51A H51B 119.9 . . ?
C53A C52A C51A 120.2(2) . . ?
C53A C52A H52B 119.9 . . ?
C51A C52A H52B 119.9 . . ?
C52A C53A C54A 121.1(2) . . ?
C52A C53A H53B 119.5 . . ?
C54A C53A H53B 119.5 . . ?
C41A C54A C53A 121.6(2) . . ?
C41A C54A C49A 119.4(2) . . ?
C53A C54A C49A 119.0(2) . . ?
C56A C55A C60A 118.0(2) . . ?
C56A C55A C48A 121.4(2) . . ?
C60A C55A C48A 120.6(2) . . ?
C55A C56A C57A 121.0(3) . . ?
C55A C56A H56B 119.5 . . ?
C57A C56A H56B 119.5 . . ?
C58A C57A C56A 120.6(3) . . ?
C58A C57A H57B 119.7 . . ?
C56A C57A H57B 119.7 . . ?
C59A C58A C57A 119.1(3) . . ?
C59A C58A H58B 120.4 . . ?
C57A C58A H58B 120.4 . . ?
C58A C59A C60A 120.8(3) . . ?
C58A C59A H59B 119.6 . . ?
C60A C59A H59B 119.6 . . ?
C59A C60A C55A 120.5(3) . . ?
C59A C60A H60B 119.8 . . ?
C55A C60A H60B 119.8 . . ?
C62A C61A C66A 118.5(2) . . ?
C62A C61A N2A 122.8(2) . . ?
C66A C61A N2A 118.6(2) . . ?
C63A C62A C61A 119.8(2) . . ?
C63A C62A H62B 120.1 . . ?
C61A C62A H62B 120.1 . . ?
C62A C63A C64A 122.6(2) . . ?
C62A C63A H63B 118.7 . . ?
C64A C63A H63B 118.7 . . ?
C63A C64A C65A 116.4(2) . . ?
C63A C64A C67A 123.5(2) . . ?
C65A C64A C67A 120.1(2) . . ?
C66A C65A C64A 122.1(2) . . ?
C66A C65A H65B 118.9 . . ?
C64A C65A H65B 118.9 . . ?
C65A C66A C61A 120.5(2) . . ?
C65A C66A H66B 119.8 . . ?
C61A C66A H66B 119.8 . . ?
C68A C67A C64A 113.1(2) . . ?
C68A C67A C69A 107.6(2) . . ?
C64A C67A C69A 109.1(2) . . ?
C68A C67A C70A 108.1(2) . . ?
C64A C67A C70A 109.1(2) . . ?
C69A C67A C70A 109.8(3) . . ?
C67A C68A H68D 109.5 . . ?
C67A C68A H68E 109.5 . . ?
H68D C68A H68E 109.5 . . ?
C67A C68A H68F 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C67A C69A H69D 109.5 . . ?
C67A C69A H69E 109.5 . . ?
H69D C69A H69E 109.5 . . ?
C67A C69A H69F 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
C67A C70A H70D 109.5 . . ?
C67A C70A H70E 109.5 . . ?
H70D C70A H70E 109.5 . . ?
C67A C70A H70F 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C76A C71A C72A 118.5(2) . . ?
C76A C71A N5A 119.6(2) . . ?
C72A C71A N5A 121.9(2) . . ?
C73A C72A C71A 120.7(2) . . ?
C73A C72A H72B 119.6 . . ?
C71A C72A H72B 119.6 . . ?
C72A C73A C74A 121.7(2) . . ?
C72A C73A H73B 119.1 . . ?
C74A C73A H73B 119.1 . . ?
C73A C74A C75A 116.5(2) . . ?
C73A C74A C77A 123.1(2) . . ?
C75A C74A C77A 120.4(2) . . ?
C76A C75A C74A 122.4(2) . . ?
C76A C75A H75B 118.8 . . ?
C74A C75A H75B 118.8 . . ?
C75A C76A C71A 120.2(2) . . ?
C75A C76A H76B 119.9 . . ?
C71A C76A H76B 119.9 . . ?
C74A C77A C78A 109.4(2) . . ?
C74A C77A C79A 112.03(19) . . ?
C78A C77A C79A 108.5(2) . . ?
C74A C77A C80A 109.47(19) . . ?
C78A C77A C80A 109.5(2) . . ?
C79A C77A C80A 108.0(2) . . ?
C77A C78A H78D 109.5 . . ?
C77A C78A H78E 109.5 . . ?
H78D C78A H78E 109.5 . . ?
C77A C78A H78F 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
C77A C79A H79D 109.5 . . ?
C77A C79A H79E 109.5 . . ?
H79D C79A H79E 109.5 . . ?
C77A C79A H79F 109.5 . . ?
H79D C79A H79F 109.5 . . ?
H79E C79A H79F 109.5 . . ?
C77A C80A H80G 109.5 . . ?
C77A C80A H80H 109.5 . . ?
H80G C80A H80H 109.5 . . ?
C77A C80A H80I 109.5 . . ?
H80G C80A H80I 109.5 . . ?
H80H C80A H80I 109.5 . . ?

_refine_diff_density_max         0.332
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.057




