# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2087211'
loop_
_audit_author_name
_audit_author_address
'Gengwen Tan'
;Soochow University
China
;
_audit_update_record             
;
2021-06-01 deposited with the CCDC.	2021-08-16 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            'C46 H58 Cl2 Ga N3'
_chemical_formula_weight         793.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.5642(10)
_cell_length_b                   14.3473(12)
_cell_length_c                   23.322(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.111(2)
_cell_angle_gamma                90
_cell_volume                     4138.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    489
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      25.80

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.829
_shelx_estimated_absorpt_T_min   0.743
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5175
_exptl_absorpt_correction_T_max  0.7066
_exptl_absorpt_process_details   ?
_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  â\/E?Bruker
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66934
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_av_R_equivalents  0.1141
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.774
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_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             7271
_reflns_number_gt                5557
_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)+(0.0801P)²+7.3711P] 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         7271
_refine_ls_number_parameters     507
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1574
_refine_ls_wR_factor_gt          0.1372
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.031
_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 0.5114(3) 0.7502(2) 0.57517(16) 0.0160(8) Uani 1 1 d . . . . .
C2 C 0.4446(3) 0.7826(3) 0.52490(17) 0.0165(8) Uani 1 1 d . . . . .
C3 C 0.4918(3) 0.8365(3) 0.48601(17) 0.0200(9) Uani 1 1 d . . . . .
H3 H 0.4465 0.8596 0.4521 0.024 Uiso 1 1 calc R U . . .
C4 C 0.6016(3) 0.8583(3) 0.49427(17) 0.0183(8) Uani 1 1 d . . . . .
C5 C 0.6676(3) 0.8194(3) 0.54325(17) 0.0197(9) Uani 1 1 d . . . . .
H5 H 0.7433 0.8305 0.5495 0.024 Uiso 1 1 calc R U . . .
C6 C 0.6245(3) 0.7654(3) 0.58263(17) 0.0174(8) Uani 1 1 d . . . . .
C7 C 0.6698(3) 0.7154(3) 0.63524(17) 0.0165(8) Uani 1 1 d . . . . .
C8 C 0.7751(3) 0.6972(3) 0.66364(18) 0.0215(9) Uani 1 1 d . . . . .
H8 H 0.8345 0.7203 0.6477 0.026 Uiso 1 1 calc R U . . .
C9 C 0.7944(3) 0.6455(3) 0.71517(17) 0.0205(9) Uani 1 1 d . . . . .
C10 C 0.7044(3) 0.6175(3) 0.73842(18) 0.0219(9) Uani 1 1 d . . . . .
H10 H 0.7163 0.5847 0.7744 0.026 Uiso 1 1 calc R U . . .
C11 C 0.5978(3) 0.6349(3) 0.71168(17) 0.0179(8) Uani 1 1 d . . . . .
C12 C 0.5814(3) 0.6794(3) 0.65768(16) 0.0167(8) Uani 1 1 d . . . . .
C13 C 0.6507(3) 0.9170(3) 0.45097(18) 0.0220(9) Uani 1 1 d . . . . .
C14 C 0.7115(3) 0.8520(3) 0.41580(19) 0.0316(11) Uani 1 1 d . . . . .
H14A H 0.7457 0.8889 0.3887 0.047 Uiso 1 1 calc R U . . .
H14B H 0.6606 0.8076 0.3939 0.047 Uiso 1 1 calc R U . . .
H14C H 0.7672 0.8179 0.4424 0.047 Uiso 1 1 calc R U . . .
C15 C 0.5636(3) 0.9697(3) 0.40892(18) 0.0264(10) Uani 1 1 d . . . . .
H15A H 0.5225 1.0098 0.4312 0.040 Uiso 1 1 calc R U . . .
H15B H 0.5145 0.9249 0.3861 0.040 Uiso 1 1 calc R U . . .
H15C H 0.5980 1.0080 0.3826 0.040 Uiso 1 1 calc R U . . .
C16 C 0.7299(4) 0.9884(3) 0.48316(19) 0.0306(10) Uani 1 1 d . . . . .
H16A H 0.6930 1.0262 0.5087 0.046 Uiso 1 1 calc R U . . .
H16B H 0.7563 1.0288 0.4548 0.046 Uiso 1 1 calc R U . . .
H16C H 0.7910 0.9558 0.5066 0.046 Uiso 1 1 calc R U . . .
C17 C 0.9107(3) 0.6233(3) 0.74517(16) 0.0316(10) Uani 1 1 d D U . . .
C18 C 0.9609(7) 0.5595(5) 0.7046(4) 0.0310(19) Uani 0.5 1 d D U P A 2
H18A H 0.9188 0.5018 0.6980 0.046 Uiso 0.5 1 calc R U P A 2
H18B H 0.9605 0.5912 0.6673 0.046 Uiso 0.5 1 calc R U P A 2
H18C H 1.0355 0.5448 0.7225 0.046 Uiso 0.5 1 calc R U P A 2
C19 C 0.9776(8) 0.7120(5) 0.7545(4) 0.045(2) Uani 0.5 1 d D U P A 2
H19A H 0.9741 0.7445 0.7173 0.067 Uiso 0.5 1 calc R U P A 2
H19B H 0.9488 0.7526 0.7820 0.067 Uiso 0.5 1 calc R U P A 2
H19C H 1.0529 0.6962 0.7704 0.067 Uiso 0.5 1 calc R U P A 2
C20 C 0.9166(10) 0.5735(6) 0.8033(3) 0.035(2) Uani 0.5 1 d D U P A 2
H20A H 0.8736 0.5162 0.7976 0.053 Uiso 0.5 1 calc R U P A 2
H20B H 0.9920 0.5580 0.8190 0.053 Uiso 0.5 1 calc R U P A 2
H20C H 0.8880 0.6144 0.8307 0.053 Uiso 0.5 1 calc R U P A 2
C18A C 0.9852(9) 0.6019(8) 0.7020(5) 0.071(3) Uani 0.5 1 d D U P A 1
H18D H 0.9583 0.5472 0.6788 0.107 Uiso 0.5 1 calc R U P A 1
H18E H 0.9872 0.6555 0.6762 0.107 Uiso 0.5 1 calc R U P A 1
H18F H 1.0583 0.5894 0.7233 0.107 Uiso 0.5 1 calc R U P A 1
C19A C 0.9540(10) 0.7086(6) 0.7807(5) 0.071(3) Uani 0.5 1 d D U P A 1
H19D H 0.9067 0.7233 0.8087 0.107 Uiso 0.5 1 calc R U P A 1
H19E H 1.0272 0.6957 0.8016 0.107 Uiso 0.5 1 calc R U P A 1
H19F H 0.9561 0.7618 0.7545 0.107 Uiso 0.5 1 calc R U P A 1
C20A C 0.9136(11) 0.5410(6) 0.7868(4) 0.057(3) Uani 0.5 1 d D U P A 1
H20D H 0.8659 0.5537 0.8149 0.086 Uiso 0.5 1 calc R U P A 1
H20E H 0.8890 0.4846 0.7646 0.086 Uiso 0.5 1 calc R U P A 1
H20F H 0.9877 0.5318 0.8075 0.086 Uiso 0.5 1 calc R U P A 1
C21 C 0.3368(3) 0.7475(3) 0.50753(17) 0.0180(8) Uani 1 1 d . . . . .
H21 H 0.2991 0.7643 0.4700 0.022 Uiso 1 1 calc R U . . .
C22 C 0.5111(3) 0.6157(3) 0.74301(18) 0.0204(9) Uani 1 1 d . . . . .
H22 H 0.5294 0.5853 0.7796 0.024 Uiso 1 1 calc R U . . .
C23 C 0.1915(3) 0.6492(3) 0.50656(17) 0.0194(9) Uani 1 1 d . . . . .
C24 C 0.2048(3) 0.5586(3) 0.48754(18) 0.0231(9) Uani 1 1 d . . . . .
C25 C 0.1170(3) 0.5175(3) 0.4520(2) 0.0321(11) Uani 1 1 d . . . . .
H25 H 0.1243 0.4566 0.4372 0.039 Uiso 1 1 calc R U . . .
C26 C 0.0191(4) 0.5637(3) 0.4376(2) 0.0373(12) Uani 1 1 d . . . . .
H26 H -0.0400 0.5345 0.4132 0.045 Uiso 1 1 calc R U . . .
C27 C 0.0076(3) 0.6508(3) 0.4586(2) 0.0330(11) Uani 1 1 d . . . . .
H27 H -0.0602 0.6815 0.4490 0.040 Uiso 1 1 calc R U . . .
C28 C 0.0933(3) 0.6965(3) 0.49404(18) 0.0235(9) Uani 1 1 d . . . . .
C29 C 0.0761(3) 0.7931(3) 0.51755(19) 0.0267(10) Uani 1 1 d . . . . .
H29 H 0.1473 0.8152 0.5393 0.032 Uiso 1 1 calc R U . . .
C30 C 0.0392(4) 0.8625(3) 0.4681(2) 0.0379(12) Uani 1 1 d . . . . .
H30A H 0.0929 0.8648 0.4423 0.057 Uiso 1 1 calc R U . . .
H30B H 0.0318 0.9246 0.4846 0.057 Uiso 1 1 calc R U . . .
H30C H -0.0307 0.8427 0.4459 0.057 Uiso 1 1 calc R U . . .
C31 C -0.0023(4) 0.7892(4) 0.5606(2) 0.0434(13) Uani 1 1 d . . . . .
H31A H -0.0735 0.7689 0.5403 0.065 Uiso 1 1 calc R U . . .
H31B H -0.0083 0.8512 0.5773 0.065 Uiso 1 1 calc R U . . .
H31C H 0.0247 0.7449 0.5918 0.065 Uiso 1 1 calc R U . . .
C32 C 0.3122(3) 0.5059(3) 0.5012(2) 0.0280(10) Uani 1 1 d . . . . .
H32 H 0.3603 0.5411 0.5326 0.034 Uiso 1 1 calc R U . . .
C33 C 0.2976(4) 0.4082(3) 0.5242(2) 0.0374(12) Uani 1 1 d . . . . .
H33A H 0.2600 0.4119 0.5575 0.056 Uiso 1 1 calc R U . . .
H33B H 0.3687 0.3792 0.5365 0.056 Uiso 1 1 calc R U . . .
H33C H 0.2550 0.3705 0.4934 0.056 Uiso 1 1 calc R U . . .
C34 C 0.3677(4) 0.5029(3) 0.4485(2) 0.0389(12) Uani 1 1 d . . . . .
H34A H 0.3189 0.4751 0.4156 0.058 Uiso 1 1 calc R U . . .
H34B H 0.4337 0.4654 0.4576 0.058 Uiso 1 1 calc R U . . .
H34C H 0.3863 0.5664 0.4384 0.058 Uiso 1 1 calc R U . . .
C35 C 0.3425(3) 0.6089(3) 0.76731(17) 0.0185(8) Uani 1 1 d . . . . .
C36 C 0.3177(3) 0.5142(3) 0.77336(17) 0.0203(9) Uani 1 1 d . . . . .
C37 C 0.2584(3) 0.4899(3) 0.81578(18) 0.0251(9) Uani 1 1 d . . . . .
H37 H 0.2418 0.4261 0.8209 0.030 Uiso 1 1 calc R U . . .
C38 C 0.2228(3) 0.5570(3) 0.85098(18) 0.0252(9) Uani 1 1 d . . . . .
H38 H 0.1821 0.5390 0.8798 0.030 Uiso 1 1 calc R U . . .
C39 C 0.2466(3) 0.6495(3) 0.84407(18) 0.0232(9) Uani 1 1 d . . . . .
H39 H 0.2208 0.6948 0.8680 0.028 Uiso 1 1 calc R U . . .
C40 C 0.3079(3) 0.6783(3) 0.80258(17) 0.0201(9) Uani 1 1 d . . . . .
C41 C 0.3412(3) 0.7788(3) 0.79997(18) 0.0221(9) Uani 1 1 d . . . . .
H41 H 0.3626 0.7890 0.7611 0.027 Uiso 1 1 calc R U . . .
C42 C 0.2504(4) 0.8484(3) 0.8052(2) 0.0361(11) Uani 1 1 d . . . . .
H42A H 0.1874 0.8350 0.7751 0.054 Uiso 1 1 calc R U . . .
H42B H 0.2757 0.9120 0.8001 0.054 Uiso 1 1 calc R U . . .
H42C H 0.2301 0.8426 0.8438 0.054 Uiso 1 1 calc R U . . .
C43 C 0.4408(4) 0.7985(3) 0.8465(2) 0.0314(10) Uani 1 1 d . . . . .
H43A H 0.4236 0.7859 0.8851 0.047 Uiso 1 1 calc R U . . .
H43B H 0.4620 0.8639 0.8441 0.047 Uiso 1 1 calc R U . . .
H43C H 0.5004 0.7581 0.8399 0.047 Uiso 1 1 calc R U . . .
C44 C 0.3589(3) 0.4377(3) 0.73774(19) 0.0249(9) Uani 1 1 d . . . . .
H44 H 0.3864 0.4673 0.7044 0.030 Uiso 1 1 calc R U . . .
C45 C 0.4528(3) 0.3866(3) 0.7754(2) 0.0307(10) Uani 1 1 d . . . . .
H45A H 0.5158 0.4278 0.7831 0.046 Uiso 1 1 calc R U . . .
H45B H 0.4709 0.3308 0.7549 0.046 Uiso 1 1 calc R U . . .
H45C H 0.4317 0.3684 0.8124 0.046 Uiso 1 1 calc R U . . .
C46 C 0.2695(4) 0.3689(3) 0.7132(2) 0.0315(11) Uani 1 1 d . . . . .
H46A H 0.2482 0.3332 0.7452 0.047 Uiso 1 1 calc R U . . .
H46B H 0.2962 0.3261 0.6862 0.047 Uiso 1 1 calc R U . . .
H46C H 0.2069 0.4032 0.6925 0.047 Uiso 1 1 calc R U . . .
Cl1 Cl 0.27226(8) 0.82067(7) 0.65172(4) 0.0258(2) Uani 1 1 d . . . . .
Cl2 Cl 0.21980(8) 0.57398(8) 0.63435(5) 0.0299(3) Uani 1 1 d . . . . .
Ga1 Ga 0.33853(3) 0.68428(3) 0.63454(2) 0.01828(15) Uani 1 1 d . . . . .
N1 N 0.4843(2) 0.6989(2) 0.62110(14) 0.0167(7) Uani 1 1 d . . . . .
N2 N 0.2875(2) 0.6952(2) 0.53906(14) 0.0179(7) Uani 1 1 d . . . . .
N3 N 0.4105(2) 0.6362(2) 0.72557(14) 0.0179(7) Uani 1 1 d . . . . .


_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 N1 1.390(5) . ?
C1 C2 1.396(5) . ?
C1 C6 1.417(5) . ?
C2 C3 1.401(6) . ?
C2 C21 1.435(5) . ?
C3 C4 1.394(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(5) . ?
C4 C13 1.526(5) . ?
C5 C6 1.383(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.449(5) . ?
C7 C8 1.397(5) . ?
C7 C12 1.406(5) . ?
C8 C9 1.397(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(6) . ?
C9 C17 1.538(5) . ?
C10 C11 1.397(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(5) . ?
C11 C22 1.441(5) . ?
C12 N1 1.389(5) . ?
C13 C16 1.530(6) . ?
C13 C14 1.532(6) . ?
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 . ?
C17 C19 1.520(5) . ?
C17 C18A 1.522(5) . ?
C17 C20 1.523(5) . ?
C17 C19A 1.524(5) . ?
C17 C20A 1.525(5) . ?
C17 C18 1.530(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 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21 N2 1.283(5) . ?
C21 H21 0.9500 . ?
C22 N3 1.292(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(6) . ?
C23 C28 1.394(6) . ?
C23 N2 1.465(5) . ?
C24 C25 1.389(6) . ?
C24 C32 1.531(6) . ?
C25 C26 1.386(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.359(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.400(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.519(6) . ?
C29 C31 1.525(6) . ?
C29 C30 1.532(6) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.517(6) . ?
C32 C33 1.523(6) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.406(5) . ?
C35 C40 1.408(6) . ?
C35 N3 1.457(5) . ?
C36 C37 1.383(6) . ?
C36 C44 1.522(6) . ?
C37 C38 1.390(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.376(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.400(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.506(6) . ?
C41 C43 1.531(6) . ?
C41 C42 1.537(6) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.528(6) . ?
C44 C46 1.529(6) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
Cl1 Ga1 2.1909(11) . ?
Cl2 Ga1 2.1742(11) . ?
Ga1 N1 1.923(3) . ?
Ga1 N2 2.212(3) . ?
Ga1 N3 2.264(3) . ?

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 C1 C2 129.1(3) . . ?
N1 C1 C6 111.3(3) . . ?
C2 C1 C6 119.6(3) . . ?
C1 C2 C3 117.8(3) . . ?
C1 C2 C21 121.3(3) . . ?
C3 C2 C21 119.8(4) . . ?
C4 C3 C2 123.7(4) . . ?
C4 C3 H3 118.1 . . ?
C2 C3 H3 118.1 . . ?
C3 C4 C5 116.9(4) . . ?
C3 C4 C13 122.5(3) . . ?
C5 C4 C13 120.6(3) . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 C7 134.3(3) . . ?
C1 C6 C7 105.3(3) . . ?
C8 C7 C12 120.0(4) . . ?
C8 C7 C6 133.8(4) . . ?
C12 C7 C6 106.2(3) . . ?
C7 C8 C9 120.9(4) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C10 C9 C8 117.2(3) . . ?
C10 C9 C17 122.2(3) . . ?
C8 C9 C17 120.6(3) . . ?
C9 C10 C11 123.6(4) . . ?
C9 C10 H10 118.2 . . ?
C11 C10 H10 118.2 . . ?
C12 C11 C10 117.6(4) . . ?
C12 C11 C22 122.7(3) . . ?
C10 C11 C22 119.3(4) . . ?
N1 C12 C11 128.4(3) . . ?
N1 C12 C7 111.3(3) . . ?
C11 C12 C7 120.2(3) . . ?
C4 C13 C16 110.4(3) . . ?
C4 C13 C14 108.4(3) . . ?
C16 C13 C14 109.1(3) . . ?
C4 C13 C15 111.7(3) . . ?
C16 C13 C15 108.3(3) . . ?
C14 C13 C15 108.9(3) . . ?
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 . . ?
C19 C17 C20 109.0(3) . . ?
C18A C17 C19A 108.6(4) . . ?
C18A C17 C20A 108.4(4) . . ?
C19A C17 C20A 108.1(4) . . ?
C19 C17 C18 108.2(3) . . ?
C20 C17 C18 108.0(3) . . ?
C19 C17 C9 110.5(5) . . ?
C18A C17 C9 112.8(6) . . ?
C20 C17 C9 113.3(5) . . ?
C19A C17 C9 107.5(6) . . ?
C20A C17 C9 111.4(6) . . ?
C18 C17 C9 107.7(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 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17 C20A H20D 109.5 . . ?
C17 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
N2 C21 C2 124.7(4) . . ?
N2 C21 H21 117.6 . . ?
C2 C21 H21 117.6 . . ?
N3 C22 C11 125.6(4) . . ?
N3 C22 H22 117.2 . . ?
C11 C22 H22 117.2 . . ?
C24 C23 C28 122.6(4) . . ?
C24 C23 N2 116.9(3) . . ?
C28 C23 N2 120.5(4) . . ?
C25 C24 C23 117.3(4) . . ?
C25 C24 C32 119.6(4) . . ?
C23 C24 C32 123.0(4) . . ?
C26 C25 C24 121.3(4) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C27 C26 C25 119.9(4) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 121.6(4) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C23 C28 C27 117.1(4) . . ?
C23 C28 C29 123.1(4) . . ?
C27 C28 C29 119.8(4) . . ?
C28 C29 C31 110.7(4) . . ?
C28 C29 C30 111.4(4) . . ?
C31 C29 C30 111.9(4) . . ?
C28 C29 H29 107.5 . . ?
C31 C29 H29 107.5 . . ?
C30 C29 H29 107.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 C33 111.1(4) . . ?
C34 C32 C24 111.0(4) . . ?
C33 C32 C24 111.9(4) . . ?
C34 C32 H32 107.5 . . ?
C33 C32 H32 107.5 . . ?
C24 C32 H32 107.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 121.9(4) . . ?
C36 C35 N3 119.6(3) . . ?
C40 C35 N3 118.5(3) . . ?
C37 C36 C35 118.2(4) . . ?
C37 C36 C44 119.0(4) . . ?
C35 C36 C44 122.7(4) . . ?
C36 C37 C38 121.1(4) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C39 C38 C37 120.0(4) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 121.5(4) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C39 C40 C35 117.3(4) . . ?
C39 C40 C41 120.0(4) . . ?
C35 C40 C41 122.5(4) . . ?
C40 C41 C43 110.3(3) . . ?
C40 C41 C42 113.8(3) . . ?
C43 C41 C42 110.5(4) . . ?
C40 C41 H41 107.3 . . ?
C43 C41 H41 107.3 . . ?
C42 C41 H41 107.3 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C36 C44 C45 109.5(3) . . ?
C36 C44 C46 111.8(3) . . ?
C45 C44 C46 110.3(3) . . ?
C36 C44 H44 108.3 . . ?
C45 C44 H44 108.3 . . ?
C46 C44 H44 108.3 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N1 Ga1 Cl2 138.74(10) . . ?
N1 Ga1 Cl1 109.62(10) . . ?
Cl2 Ga1 Cl1 111.58(5) . . ?
N1 Ga1 N2 86.79(12) . . ?
Cl2 Ga1 N2 88.41(9) . . ?
Cl1 Ga1 N2 93.94(9) . . ?
N1 Ga1 N3 87.21(12) . . ?
Cl2 Ga1 N3 86.63(8) . . ?
Cl1 Ga1 N3 101.67(9) . . ?
N2 Ga1 N3 164.37(11) . . ?
C12 N1 C1 105.8(3) . . ?
C12 N1 Ga1 129.6(3) . . ?
C1 N1 Ga1 123.6(2) . . ?
C21 N2 C23 113.8(3) . . ?
C21 N2 Ga1 122.3(3) . . ?
C23 N2 Ga1 123.8(2) . . ?
C22 N3 C35 112.6(3) . . ?
C22 N3 Ga1 124.9(3) . . ?
C35 N3 Ga1 121.6(2) . . ?

_refine_diff_density_max         1.471
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.088



####################################################################### 
# 
# 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_fdd2_a
_database_code_depnum_ccdc_archive 'CCDC 2087216'
loop_
_audit_author_name
_audit_author_address
'Gengwen Tan'
;Soochow University
China
;
_audit_update_record             
;
2021-07-26 deposited with the CCDC.	2021-08-16 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            'C53 H66 Al I2 N3'
_chemical_formula_weight         1025.86

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_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'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   20.312(2)
_cell_length_b                   48.543(4)
_cell_length_c                   19.898(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19620(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9868
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      27.11

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_F_000             8384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.337
_shelx_estimated_absorpt_T_min   0.757
_shelx_estimated_absorpt_T_max   0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3050
_exptl_absorpt_correction_T_max  0.3960
_exptl_absorpt_process_details   ?
_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            105015
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_av_R_equivalents  0.1594
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.212
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8629
_reflns_number_gt                7575
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.940
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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)+(0.0534P)²+69.3503P] 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   0.03(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8629
_refine_ls_number_parameters     571
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1115
_refine_ls_wR_factor_gt          0.1041
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.057
_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
C1 C 0.4546(5) 0.5925(2) 0.4094(5) 0.024(2) Uani 1 1 d . . . . .
C2 C 0.4103(4) 0.59972(19) 0.4606(5) 0.024(2) Uani 1 1 d . . . . .
C3 C 0.3766(5) 0.5784(2) 0.4949(5) 0.024(2) Uani 1 1 d . . . . .
H3A H 0.3449 0.5833 0.5280 0.029 Uiso 1 1 calc R U . . .
C4 C 0.3879(5) 0.55053(18) 0.4822(6) 0.024(2) Uani 1 1 d . . . . .
C5 C 0.4331(5) 0.5442(2) 0.4310(5) 0.026(2) Uani 1 1 d . . . . .
H5A H 0.4420 0.5255 0.4208 0.031 Uiso 1 1 calc R U . . .
C6 C 0.4646(5) 0.5645(2) 0.3955(5) 0.021(2) Uani 1 1 d . . . . .
C7 C 0.5152(5) 0.5643(2) 0.3435(5) 0.024(2) Uani 1 1 d . . . . .
C8 C 0.5501(5) 0.54343(19) 0.3113(5) 0.023(2) Uani 1 1 d . . . . .
H8A H 0.5402 0.5247 0.3213 0.028 Uiso 1 1 calc R U . . .
C9 C 0.5986(5) 0.54926(19) 0.2653(6) 0.026(2) Uani 1 1 d . . . . .
C10 C 0.6128(5) 0.57728(19) 0.2519(5) 0.023(2) Uani 1 1 d . . . . .
H10A H 0.6457 0.5817 0.2196 0.028 Uiso 1 1 calc R U . . .
C11 C 0.5797(5) 0.59849(19) 0.2848(5) 0.022(2) Uani 1 1 d . . . . .
C12 C 0.5307(5) 0.59191(19) 0.3300(5) 0.023(2) Uani 1 1 d . . . . .
C13 C 0.3525(5) 0.5281(2) 0.5211(5) 0.041(2) Uani 1 1 d D U . . .
C14 C 0.3904(8) 0.5203(4) 0.5838(7) 0.053(4) Uani 0.647(13) 1 d D U P A 2
H14A H 0.4345 0.5140 0.5713 0.080 Uiso 0.647(13) 1 calc R U P A 2
H14B H 0.3941 0.5365 0.6132 0.080 Uiso 0.647(13) 1 calc R U P A 2
H14C H 0.3671 0.5056 0.6075 0.080 Uiso 0.647(13) 1 calc R U P A 2
C15 C 0.3436(9) 0.5022(3) 0.4790(9) 0.052(4) Uani 0.647(13) 1 d D U P A 2
H15A H 0.3192 0.5067 0.4380 0.078 Uiso 0.647(13) 1 calc R U P A 2
H15B H 0.3869 0.4948 0.4669 0.078 Uiso 0.647(13) 1 calc R U P A 2
H15C H 0.3192 0.4884 0.5049 0.078 Uiso 0.647(13) 1 calc R U P A 2
C16 C 0.2846(7) 0.5378(3) 0.5420(9) 0.055(4) Uani 0.647(13) 1 d D U P A 2
H16A H 0.2593 0.5429 0.5020 0.082 Uiso 0.647(13) 1 calc R U P A 2
H16B H 0.2618 0.5230 0.5659 0.082 Uiso 0.647(13) 1 calc R U P A 2
H16C H 0.2888 0.5539 0.5716 0.082 Uiso 0.647(13) 1 calc R U P A 2
C14A C 0.3209(14) 0.5396(5) 0.5844(10) 0.052(4) Uani 0.353(13) 1 d D U P A 1
H14D H 0.3545 0.5487 0.6118 0.079 Uiso 0.353(13) 1 calc R U P A 1
H14E H 0.2868 0.5530 0.5720 0.079 Uiso 0.353(13) 1 calc R U P A 1
H14F H 0.3009 0.5245 0.6101 0.079 Uiso 0.353(13) 1 calc R U P A 1
C15A C 0.2989(11) 0.5142(5) 0.4802(14) 0.055(4) Uani 0.353(13) 1 d D U P A 1
H15D H 0.2776 0.4999 0.5075 0.082 Uiso 0.353(13) 1 calc R U P A 1
H15E H 0.2661 0.5279 0.4666 0.082 Uiso 0.353(13) 1 calc R U P A 1
H15F H 0.3184 0.5057 0.4401 0.082 Uiso 0.353(13) 1 calc R U P A 1
C16A C 0.4011(11) 0.5060(5) 0.5426(14) 0.049(4) Uani 0.353(13) 1 d D U P A 1
H16D H 0.4364 0.5144 0.5693 0.073 Uiso 0.353(13) 1 calc R U P A 1
H16E H 0.3784 0.4921 0.5698 0.073 Uiso 0.353(13) 1 calc R U P A 1
H16F H 0.4200 0.4972 0.5027 0.073 Uiso 0.353(13) 1 calc R U P A 1
C17 C 0.6391(5) 0.52660(17) 0.2291(6) 0.023(2) Uani 1 1 d . . . . .
C18 C 0.6179(6) 0.4981(2) 0.2541(7) 0.041(3) Uani 1 1 d . . . . .
H18A H 0.5710 0.4954 0.2448 0.062 Uiso 1 1 calc R U . . .
H18B H 0.6436 0.4839 0.2310 0.062 Uiso 1 1 calc R U . . .
H18C H 0.6256 0.4968 0.3027 0.062 Uiso 1 1 calc R U . . .
C19 C 0.6271(7) 0.5279(3) 0.1543(6) 0.047(3) Uani 1 1 d . . . . .
H19A H 0.5799 0.5259 0.1453 0.070 Uiso 1 1 calc R U . . .
H19B H 0.6426 0.5456 0.1368 0.070 Uiso 1 1 calc R U . . .
H19C H 0.6510 0.5129 0.1321 0.070 Uiso 1 1 calc R U . . .
C20 C 0.7108(6) 0.5294(2) 0.2448(7) 0.050(3) Uani 1 1 d . . . . .
H20A H 0.7173 0.5286 0.2936 0.074 Uiso 1 1 calc R U . . .
H20B H 0.7353 0.5145 0.2233 0.074 Uiso 1 1 calc R U . . .
H20C H 0.7269 0.5472 0.2279 0.074 Uiso 1 1 calc R U . . .
C21 C 0.3943(5) 0.62745(18) 0.4777(6) 0.022(2) Uani 1 1 d . . . . .
H21A H 0.3605 0.6306 0.5098 0.027 Uiso 1 1 calc R U . . .
C22 C 0.5953(5) 0.62656(19) 0.2684(5) 0.022(2) Uani 1 1 d . . . . .
H22A H 0.6256 0.6295 0.2328 0.026 Uiso 1 1 calc R U . . .
C23 C 0.3906(5) 0.67479(19) 0.4712(6) 0.026(2) Uani 1 1 d . . . . .
C24 C 0.4103(5) 0.6882(2) 0.5300(5) 0.029(2) Uani 1 1 d . . . . .
C25 C 0.3764(5) 0.7130(2) 0.5455(6) 0.035(3) Uani 1 1 d . . . . .
H25A H 0.3876 0.7230 0.5849 0.041 Uiso 1 1 calc R U . . .
C26 C 0.3280(6) 0.7226(2) 0.5044(6) 0.041(3) Uani 1 1 d . . . . .
H26A H 0.3064 0.7394 0.5153 0.050 Uiso 1 1 calc R U . . .
C27 C 0.3094(5) 0.7083(2) 0.4460(6) 0.036(3) Uani 1 1 d . . . . .
H27A H 0.2755 0.7154 0.4181 0.043 Uiso 1 1 calc R U . . .
C28 C 0.3396(4) 0.6841(2) 0.4292(6) 0.027(2) Uani 1 1 d . . . . .
C29 C 0.3190(5) 0.6684(2) 0.3670(6) 0.032(2) Uani 1 1 d . . . . .
H29A H 0.3573 0.6566 0.3538 0.039 Uiso 1 1 calc R U . . .
C30 C 0.2610(6) 0.6487(3) 0.3813(7) 0.048(3) Uani 1 1 d . . . . .
H30A H 0.2491 0.6389 0.3399 0.073 Uiso 1 1 calc R U . . .
H30B H 0.2740 0.6353 0.4157 0.073 Uiso 1 1 calc R U . . .
H30C H 0.2231 0.6593 0.3972 0.073 Uiso 1 1 calc R U . . .
C31 C 0.3039(6) 0.6866(3) 0.3073(6) 0.046(3) Uani 1 1 d . . . . .
H31A H 0.2909 0.6752 0.2689 0.069 Uiso 1 1 calc R U . . .
H31B H 0.2678 0.6992 0.3188 0.069 Uiso 1 1 calc R U . . .
H31C H 0.3431 0.6974 0.2955 0.069 Uiso 1 1 calc R U . . .
C32 C 0.4628(5) 0.6780(2) 0.5757(5) 0.033(3) Uani 1 1 d . . . . .
H32A H 0.4811 0.6607 0.5554 0.040 Uiso 1 1 calc R U . . .
C33 C 0.5189(7) 0.6987(2) 0.5806(7) 0.048(3) Uani 1 1 d . . . . .
H33A H 0.5530 0.6916 0.6108 0.072 Uiso 1 1 calc R U . . .
H33B H 0.5378 0.7017 0.5359 0.072 Uiso 1 1 calc R U . . .
H33C H 0.5020 0.7162 0.5982 0.072 Uiso 1 1 calc R U . . .
C34 C 0.4365(7) 0.6706(3) 0.6465(6) 0.052(3) Uani 1 1 d . . . . .
H34A H 0.4728 0.6639 0.6745 0.078 Uiso 1 1 calc R U . . .
H34B H 0.4170 0.6870 0.6671 0.078 Uiso 1 1 calc R U . . .
H34C H 0.4029 0.6562 0.6426 0.078 Uiso 1 1 calc R U . . .
C35 C 0.5922(5) 0.67317(19) 0.2621(5) 0.026(2) Uani 1 1 d . . . . .
C36 C 0.5496(5) 0.68264(19) 0.2105(5) 0.027(2) Uani 1 1 d . . . . .
C37 C 0.5654(6) 0.7068(2) 0.1783(6) 0.041(3) Uani 1 1 d . . . . .
H37A H 0.5364 0.7139 0.1450 0.050 Uiso 1 1 calc R U . . .
C38 C 0.6223(6) 0.7210(3) 0.1934(7) 0.045(3) Uani 1 1 d . . . . .
H38A H 0.6330 0.7373 0.1694 0.054 Uiso 1 1 calc R U . . .
C39 C 0.6642(6) 0.7115(2) 0.2438(6) 0.042(3) Uani 1 1 d . . . . .
H39A H 0.7029 0.7216 0.2544 0.050 Uiso 1 1 calc R U . . .
C40 C 0.6498(5) 0.6871(2) 0.2793(6) 0.031(2) Uani 1 1 d . . . . .
C41 C 0.6949(5) 0.6773(2) 0.3329(6) 0.034(3) Uani 1 1 d . . . . .
H41A H 0.6761 0.6598 0.3510 0.041 Uiso 1 1 calc R U . . .
C42 C 0.6987(6) 0.6978(3) 0.3916(7) 0.048(3) Uani 1 1 d . . . . .
H42A H 0.7288 0.6906 0.4259 0.072 Uiso 1 1 calc R U . . .
H42B H 0.7150 0.7156 0.3752 0.072 Uiso 1 1 calc R U . . .
H42C H 0.6548 0.7002 0.4112 0.072 Uiso 1 1 calc R U . . .
C43 C 0.7646(5) 0.6708(3) 0.3057(7) 0.047(3) Uani 1 1 d . . . . .
H43A H 0.7926 0.6644 0.3427 0.070 Uiso 1 1 calc R U . . .
H43B H 0.7615 0.6563 0.2714 0.070 Uiso 1 1 calc R U . . .
H43C H 0.7837 0.6874 0.2858 0.070 Uiso 1 1 calc R U . . .
C44 C 0.4876(5) 0.6664(2) 0.1903(6) 0.034(3) Uani 1 1 d . . . . .
H44A H 0.4761 0.6537 0.2280 0.041 Uiso 1 1 calc R U . . .
C45 C 0.5028(6) 0.6489(2) 0.1281(7) 0.049(3) Uani 1 1 d . . . . .
H45A H 0.5407 0.6370 0.1374 0.074 Uiso 1 1 calc R U . . .
H45B H 0.4645 0.6375 0.1172 0.074 Uiso 1 1 calc R U . . .
H45C H 0.5129 0.6610 0.0901 0.074 Uiso 1 1 calc R U . . .
C46 C 0.4291(5) 0.6851(2) 0.1778(6) 0.040(3) Uani 1 1 d . . . . .
H46A H 0.4204 0.6961 0.2182 0.060 Uiso 1 1 calc R U . . .
H46B H 0.4388 0.6974 0.1401 0.060 Uiso 1 1 calc R U . . .
H46C H 0.3904 0.6739 0.1672 0.060 Uiso 1 1 calc R U . . .
C51 C 0.4296(8) 0.5930(4) 0.8036(9) 0.066(4) Uani 1 1 d . . . . .
C52 C 0.4818(10) 0.5906(4) 0.8498(10) 0.091(7) Uani 1 1 d . . . . .
H52A H 0.4987 0.5728 0.8592 0.110 Uiso 1 1 calc R U . . .
C53 C 0.5094(9) 0.6129(5) 0.8819(11) 0.095(6) Uani 1 1 d . . . . .
H53A H 0.5428 0.6102 0.9147 0.114 Uiso 1 1 calc R U . . .
C54 C 0.4888(7) 0.6393(4) 0.8666(9) 0.065(4) Uani 1 1 d . . . . .
H54A H 0.5089 0.6548 0.8870 0.078 Uiso 1 1 calc R U . . .
C55 C 0.4398(9) 0.6425(3) 0.8223(9) 0.069(5) Uani 1 1 d . . . . .
H55A H 0.4256 0.6606 0.8115 0.082 Uiso 1 1 calc R U . . .
C56 C 0.4095(7) 0.6206(4) 0.7921(8) 0.065(4) Uani 1 1 d . . . . .
H56A H 0.3738 0.6240 0.7624 0.078 Uiso 1 1 calc R U . . .
C57 C 0.3999(9) 0.5695(3) 0.7719(9) 0.088(6) Uani 1 1 d . . . . .
H57A H 0.3647 0.5756 0.7418 0.132 Uiso 1 1 calc R U . . .
H57B H 0.4333 0.5595 0.7460 0.132 Uiso 1 1 calc R U . . .
H57C H 0.3815 0.5573 0.8064 0.132 Uiso 1 1 calc R U . . .
Al1 Al 0.51150(14) 0.64780(6) 0.38793(15) 0.0239(7) Uani 1 1 d . . . . .
I2 I 0.49764(3) 0.70096(2) 0.37234(4) 0.02510(19) Uani 1 1 d . . . . .
I1 I 0.60157(3) 0.64145(2) 0.47823(4) 0.0269(2) Uani 0.946(3) 1 d . . P B 1
I1A I 0.3931(6) 0.6411(3) 0.2692(7) 0.032(5) Uani 0.054(3) 1 d . . P B 2
N1 N 0.4927(4) 0.61008(13) 0.3699(5) 0.0210(16) Uani 1 1 d . . . . .
N2 N 0.4243(4) 0.64919(15) 0.4507(4) 0.0227(19) Uani 1 1 d . . . . .
N3 N 0.5719(4) 0.64813(15) 0.2978(4) 0.0206(18) Uani 1 1 d . . . . .


_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 N1 1.394(13) . ?
C1 C6 1.401(14) . ?
C1 C2 1.403(13) . ?
C2 C3 1.416(14) . ?
C2 C21 1.426(13) . ?
C3 C4 1.395(13) . ?
C3 H3A 0.9500 . ?
C4 C5 1.405(16) . ?
C4 C13 1.518(15) . ?
C5 C6 1.371(14) . ?
C5 H5A 0.9500 . ?
C6 C7 1.458(13) . ?
C7 C8 1.392(14) . ?
C7 C12 1.404(14) . ?
C8 C9 1.373(14) . ?
C8 H8A 0.9500 . ?
C9 C10 1.416(13) . ?
C9 C17 1.552(13) . ?
C10 C11 1.393(13) . ?
C10 H10A 0.9500 . ?
C11 C12 1.381(14) . ?
C11 C22 1.436(13) . ?
C12 N1 1.414(12) . ?
C13 C14 1.513(11) . ?
C13 C16 1.516(11) . ?
C13 C15A 1.517(11) . ?
C13 C14A 1.519(11) . ?
C13 C16A 1.520(11) . ?
C13 C15 1.521(10) . ?
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 C20 1.496(15) . ?
C17 C19 1.510(17) . ?
C17 C18 1.531(14) . ?
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 N2 1.332(12) . ?
C21 H21A 0.9500 . ?
C22 N3 1.290(12) . ?
C22 H22A 0.9500 . ?
C23 C24 1.400(15) . ?
C23 C28 1.404(15) . ?
C23 N2 1.476(12) . ?
C24 C25 1.419(15) . ?
C24 C32 1.487(15) . ?
C25 C26 1.362(16) . ?
C25 H25A 0.9500 . ?
C26 C27 1.406(16) . ?
C26 H26A 0.9500 . ?
C27 C28 1.368(14) . ?
C27 H27A 0.9500 . ?
C28 C29 1.512(15) . ?
C29 C31 1.514(16) . ?
C29 C30 1.543(15) . ?
C29 H29A 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.525(16) . ?
C32 C34 1.549(16) . ?
C32 H32A 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.395(14) . ?
C35 C36 1.419(14) . ?
C35 N3 1.468(12) . ?
C36 C37 1.374(14) . ?
C36 C44 1.538(14) . ?
C37 C38 1.380(17) . ?
C37 H37A 0.9500 . ?
C38 C39 1.395(17) . ?
C38 H38A 0.9500 . ?
C39 C40 1.406(15) . ?
C39 H39A 0.9500 . ?
C40 C41 1.485(15) . ?
C41 C42 1.535(16) . ?
C41 C43 1.549(15) . ?
C41 H41A 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.513(15) . ?
C44 C45 1.533(17) . ?
C44 H44A 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C51 C52 1.41(3) . ?
C51 C56 1.42(2) . ?
C51 C57 1.44(2) . ?
C52 C53 1.38(3) . ?
C52 H52A 0.9500 . ?
C53 C54 1.38(2) . ?
C53 H53A 0.9500 . ?
C54 C55 1.34(2) . ?
C54 H54A 0.9500 . ?
C55 C56 1.36(2) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
Al1 N1 1.904(7) . ?
Al1 N2 2.168(9) . ?
Al1 N3 2.172(8) . ?
Al1 I1 2.583(3) . ?
Al1 I2 2.615(3) . ?

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 C1 C6 113.6(9) . . ?
N1 C1 C2 127.9(9) . . ?
C6 C1 C2 118.5(9) . . ?
C1 C2 C3 118.5(9) . . ?
C1 C2 C21 123.6(9) . . ?
C3 C2 C21 117.7(9) . . ?
C4 C3 C2 122.8(10) . . ?
C4 C3 H3A 118.6 . . ?
C2 C3 H3A 118.6 . . ?
C3 C4 C5 116.7(9) . . ?
C3 C4 C13 121.7(10) . . ?
C5 C4 C13 121.6(8) . . ?
C6 C5 C4 121.5(9) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C5 C6 C1 121.8(9) . . ?
C5 C6 C7 133.5(10) . . ?
C1 C6 C7 104.6(9) . . ?
C8 C7 C12 119.5(9) . . ?
C8 C7 C6 133.8(10) . . ?
C12 C7 C6 106.5(9) . . ?
C9 C8 C7 121.5(9) . . ?
C9 C8 H8A 119.3 . . ?
C7 C8 H8A 119.3 . . ?
C8 C9 C10 118.1(9) . . ?
C8 C9 C17 122.9(8) . . ?
C10 C9 C17 119.0(9) . . ?
C11 C10 C9 121.5(9) . . ?
C11 C10 H10A 119.3 . . ?
C9 C10 H10A 119.3 . . ?
C12 C11 C10 119.0(9) . . ?
C12 C11 C22 121.7(8) . . ?
C10 C11 C22 119.2(9) . . ?
C11 C12 C7 120.5(9) . . ?
C11 C12 N1 127.9(9) . . ?
C7 C12 N1 111.5(9) . . ?
C14 C13 C16 108.3(7) . . ?
C14 C13 C4 110.9(10) . . ?
C16 C13 C4 110.4(10) . . ?
C15A C13 C4 112.7(14) . . ?
C15A C13 C14A 107.8(7) . . ?
C4 C13 C14A 111.0(13) . . ?
C15A C13 C16A 107.7(7) . . ?
C4 C13 C16A 109.9(13) . . ?
C14A C13 C16A 107.5(7) . . ?
C14 C13 C15 108.0(7) . . ?
C16 C13 C15 107.6(6) . . ?
C4 C13 C15 111.6(10) . . ?
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 . . ?
C20 C17 C19 111.1(10) . . ?
C20 C17 C18 106.8(9) . . ?
C19 C17 C18 108.2(10) . . ?
C20 C17 C9 110.7(8) . . ?
C19 C17 C9 110.1(8) . . ?
C18 C17 C9 109.8(9) . . ?
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 . . ?
N2 C21 C2 123.2(9) . . ?
N2 C21 H21A 118.4 . . ?
C2 C21 H21A 118.4 . . ?
N3 C22 C11 125.9(9) . . ?
N3 C22 H22A 117.1 . . ?
C11 C22 H22A 117.1 . . ?
C24 C23 C28 124.0(9) . . ?
C24 C23 N2 119.4(9) . . ?
C28 C23 N2 116.6(9) . . ?
C23 C24 C25 115.9(9) . . ?
C23 C24 C32 124.0(9) . . ?
C25 C24 C32 120.0(10) . . ?
C26 C25 C24 120.8(10) . . ?
C26 C25 H25A 119.6 . . ?
C24 C25 H25A 119.6 . . ?
C25 C26 C27 121.4(10) . . ?
C25 C26 H26A 119.3 . . ?
C27 C26 H26A 119.3 . . ?
C28 C27 C26 120.5(11) . . ?
C28 C27 H27A 119.8 . . ?
C26 C27 H27A 119.8 . . ?
C27 C28 C23 117.5(10) . . ?
C27 C28 C29 120.6(10) . . ?
C23 C28 C29 122.0(9) . . ?
C28 C29 C31 113.8(9) . . ?
C28 C29 C30 111.8(9) . . ?
C31 C29 C30 110.6(10) . . ?
C28 C29 H29A 106.7 . . ?
C31 C29 H29A 106.7 . . ?
C30 C29 H29A 106.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C32 C33 110.6(10) . . ?
C24 C32 C34 112.6(10) . . ?
C33 C32 C34 110.7(10) . . ?
C24 C32 H32A 107.6 . . ?
C33 C32 H32A 107.6 . . ?
C34 C32 H32A 107.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 122.1(9) . . ?
C40 C35 N3 121.3(9) . . ?
C36 C35 N3 116.5(8) . . ?
C37 C36 C35 118.1(10) . . ?
C37 C36 C44 120.4(10) . . ?
C35 C36 C44 121.5(9) . . ?
C36 C37 C38 121.4(11) . . ?
C36 C37 H37A 119.3 . . ?
C38 C37 H37A 119.3 . . ?
C37 C38 C39 120.1(11) . . ?
C37 C38 H38A 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C38 C39 C40 120.9(11) . . ?
C38 C39 H39A 119.6 . . ?
C40 C39 H39A 119.6 . . ?
C35 C40 C39 117.4(10) . . ?
C35 C40 C41 122.5(9) . . ?
C39 C40 C41 120.1(9) . . ?
C40 C41 C42 111.8(9) . . ?
C40 C41 C43 112.2(10) . . ?
C42 C41 C43 110.6(10) . . ?
C40 C41 H41A 107.3 . . ?
C42 C41 H41A 107.3 . . ?
C43 C41 H41A 107.3 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46 C44 C45 111.0(10) . . ?
C46 C44 C36 112.3(9) . . ?
C45 C44 C36 109.2(9) . . ?
C46 C44 H44A 108.1 . . ?
C45 C44 H44A 108.1 . . ?
C36 C44 H44A 108.1 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C52 C51 C56 113.6(17) . . ?
C52 C51 C57 122.4(17) . . ?
C56 C51 C57 124.0(17) . . ?
C53 C52 C51 123.0(17) . . ?
C53 C52 H52A 118.5 . . ?
C51 C52 H52A 118.5 . . ?
C52 C53 C54 120.2(18) . . ?
C52 C53 H53A 119.9 . . ?
C54 C53 H53A 119.9 . . ?
C55 C54 C53 118.6(17) . . ?
C55 C54 H54A 120.7 . . ?
C53 C54 H54A 120.7 . . ?
C54 C55 C56 122.4(15) . . ?
C54 C55 H55A 118.8 . . ?
C56 C55 H55A 118.8 . . ?
C55 C56 C51 122.2(16) . . ?
C55 C56 H56A 118.9 . . ?
C51 C56 H56A 118.9 . . ?
C51 C57 H57A 109.5 . . ?
C51 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C51 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N1 Al1 N2 88.6(4) . . ?
N1 Al1 N3 88.0(4) . . ?
N2 Al1 N3 159.4(4) . . ?
N1 Al1 I1 99.1(3) . . ?
N2 Al1 I1 100.5(2) . . ?
N3 Al1 I1 100.1(2) . . ?
N1 Al1 I2 154.9(3) . . ?
N2 Al1 I2 87.1(2) . . ?
N3 Al1 I2 87.4(2) . . ?
I1 Al1 I2 106.06(10) . . ?
C1 N1 C12 103.8(7) . . ?
C1 N1 Al1 126.3(7) . . ?
C12 N1 Al1 126.6(7) . . ?
C21 N2 C23 110.1(8) . . ?
C21 N2 Al1 125.5(6) . . ?
C23 N2 Al1 124.4(6) . . ?
C22 N3 C35 110.4(8) . . ?
C22 N3 Al1 125.2(7) . . ?
C35 N3 Al1 124.4(6) . . ?

_refine_diff_density_max         0.797
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.102



####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 2087217'
loop_
_audit_author_name
_audit_author_address
'Gengwen Tan'
;Soochow University
China
;
_audit_update_record             
;
2021-06-01 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H116 Al2 I2 N6'
_chemical_formula_weight         1613.66

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'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I 0.0030 5.4350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.1771 0.1873 '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                   18.3541(17)
_cell_length_b                   21.0425(19)
_cell_length_c                   24.667(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.628(4)
_cell_angle_gamma                90
_cell_volume                     9027.9(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    9338
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      53.79

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_F_000             3368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    4.094
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      190(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            67435
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.210
_diffrn_reflns_theta_max         53.836
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16410
_reflns_number_gt                12961
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0332P)²+6.7102P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16410
_refine_ls_number_parameters     920
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0866
_refine_ls_wR_factor_gt          0.0789
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.003
_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
Al1 Al 0.48101(5) 0.31699(4) 0.27799(4) 0.02042(19) Uani 1 1 d . . . . .
Al2 Al 0.15305(5) 0.40968(4) 0.25185(4) 0.02125(19) Uani 1 1 d . . . . .
I1 I 0.42969(2) 0.22749(2) 0.20599(2) 0.02961(6) Uani 1 1 d . . . . .
I2 I 0.20752(2) 0.50761(2) 0.31225(2) 0.03230(6) Uani 1 1 d . . . . .
N1 N 0.48516(13) 0.28988(11) 0.34926(10) 0.0216(5) Uani 1 1 d . . . . .
N2 N 0.59383(13) 0.30462(11) 0.29544(10) 0.0227(5) Uani 1 1 d . . . . .
N3 N 0.41624(12) 0.38427(11) 0.27488(10) 0.0196(5) Uani 1 1 d . . . . .
N4 N 0.14375(13) 0.34271(11) 0.29625(10) 0.0228(5) Uani 1 1 d . . . . .
N5 N 0.04162(13) 0.43027(11) 0.23002(10) 0.0230(5) Uani 1 1 d . . . . .
N6 N 0.21687(13) 0.36943(11) 0.21855(10) 0.0207(5) Uani 1 1 d . . . . .
C1 C 0.53787(16) 0.25120(14) 0.38428(12) 0.0220(6) Uani 1 1 d . . . . .
C2 C 0.60379(16) 0.22898(14) 0.37371(13) 0.0240(7) Uani 1 1 d . . . . .
C3 C 0.64845(17) 0.18370(14) 0.41307(13) 0.0274(7) Uani 1 1 d . . . . .
H3A H 0.692616 0.166082 0.406612 0.033 Uiso 1 1 calc R U . . .
C4 C 0.62962(17) 0.16439(14) 0.46068(13) 0.0269(7) Uani 1 1 d . . . . .
C5 C 0.56837(16) 0.19541(14) 0.47355(13) 0.0264(7) Uani 1 1 d . . . . .
H5A H 0.558432 0.185452 0.508092 0.032 Uiso 1 1 calc R U . . .
C6 C 0.52310(16) 0.23973(14) 0.43674(12) 0.0228(6) Uani 1 1 d . . . . .
C7 C 0.45795(16) 0.28056(14) 0.43412(13) 0.0237(7) Uani 1 1 d . . . . .
C8 C 0.41833(16) 0.29712(15) 0.47197(13) 0.0264(7) Uani 1 1 d . . . . .
H8A H 0.431849 0.278587 0.508988 0.032 Uiso 1 1 calc R U . . .
C9 C 0.35888(16) 0.34109(14) 0.45462(13) 0.0259(7) Uani 1 1 d . . . . .
C10 C 0.33741(16) 0.36530(14) 0.39836(12) 0.0229(6) Uani 1 1 d . . . . .
H10A H 0.294775 0.393449 0.386550 0.028 Uiso 1 1 calc R U . . .
C11 C 0.37483(16) 0.35045(13) 0.35935(12) 0.0208(6) Uani 1 1 d . . . . .
C12 C 0.43630(16) 0.30879(14) 0.37974(12) 0.0214(6) Uani 1 1 d . . . . .
C13 C 0.6714(2) 0.10975(16) 0.49915(14) 0.0374(8) Uani 1 1 d . U . . .
C14 C 0.6150(3) 0.0541(2) 0.4900(2) 0.0912(16) Uani 1 1 d . U . . .
H14A H 0.568898 0.067839 0.498628 0.137 Uiso 1 1 calc R U . . .
H14B H 0.600622 0.039992 0.450094 0.137 Uiso 1 1 calc R U . . .
H14C H 0.639413 0.018982 0.515346 0.137 Uiso 1 1 calc R U . . .
C15 C 0.7417(3) 0.0883(2) 0.48580(19) 0.0847(15) Uani 1 1 d . U . . .
H15A H 0.727512 0.076403 0.445342 0.127 Uiso 1 1 calc R U . . .
H15B H 0.779323 0.122912 0.493716 0.127 Uiso 1 1 calc R U . . .
H15C H 0.764160 0.051475 0.509631 0.127 Uiso 1 1 calc R U . . .
C16 C 0.6948(2) 0.1279(2) 0.56216(16) 0.0617(12) Uani 1 1 d . . . . .
H16A H 0.649420 0.142086 0.571550 0.093 Uiso 1 1 calc R U . . .
H16B H 0.717489 0.090969 0.585697 0.093 Uiso 1 1 calc R U . . .
H16C H 0.732653 0.162407 0.569781 0.093 Uiso 1 1 calc R U . . .
C17 C 0.31630(17) 0.36573(16) 0.49474(13) 0.0286(7) Uani 1 1 d . . . . .
C18 C 0.3525(2) 0.34167(19) 0.55605(14) 0.0454(10) Uani 1 1 d . . . . .
H18A H 0.406405 0.355008 0.570487 0.068 Uiso 1 1 calc R U . . .
H18B H 0.324547 0.359414 0.580419 0.068 Uiso 1 1 calc R U . . .
H18C H 0.349615 0.295172 0.556488 0.068 Uiso 1 1 calc R U . . .
C19 C 0.3196(2) 0.43855(17) 0.49678(16) 0.0477(10) Uani 1 1 d . . . . .
H19A H 0.373354 0.452396 0.510912 0.071 Uiso 1 1 calc R U . . .
H19B H 0.295123 0.455621 0.458277 0.071 Uiso 1 1 calc R U . . .
H19C H 0.292395 0.454162 0.522464 0.071 Uiso 1 1 calc R U . . .
C20 C 0.23230(18) 0.34468(19) 0.47267(15) 0.0428(9) Uani 1 1 d . . . . .
H20A H 0.208763 0.359930 0.433409 0.064 Uiso 1 1 calc R U . . .
H20B H 0.229658 0.298178 0.473261 0.064 Uiso 1 1 calc R U . . .
H20C H 0.204590 0.362420 0.497192 0.064 Uiso 1 1 calc R U . . .
C21 C 0.62983(16) 0.26008(14) 0.33200(13) 0.0248(7) Uani 1 1 d . . . . .
H21A H 0.678690 0.247342 0.330250 0.030 Uiso 1 1 calc R U . . .
C22 C 0.34989(15) 0.37491(13) 0.29776(12) 0.0201(6) Uani 1 1 d . . . . .
H22A H 0.326118 0.418206 0.293957 0.012(7) Uiso 1 1 d R . . . .
C23 C 0.64365(16) 0.33526(14) 0.26676(13) 0.0234(7) Uani 1 1 d . . . . .
C24 C 0.66957(17) 0.30053(15) 0.22784(13) 0.0280(7) Uani 1 1 d . . . . .
C25 C 0.72187(18) 0.33026(16) 0.20582(14) 0.0343(8) Uani 1 1 d . . . . .
H25A H 0.740764 0.307697 0.179728 0.041 Uiso 1 1 calc R U . . .
C26 C 0.74689(19) 0.39129(17) 0.22075(15) 0.0395(9) Uani 1 1 d . . . . .
H26A H 0.782488 0.410413 0.204975 0.047 Uiso 1 1 calc R U . . .
C27 C 0.72016(18) 0.42485(16) 0.25881(14) 0.0346(8) Uani 1 1 d . . . . .
H27A H 0.737371 0.467150 0.268708 0.042 Uiso 1 1 calc R U . . .
C28 C 0.66842(16) 0.39762(15) 0.28284(13) 0.0271(7) Uani 1 1 d . . . . .
C29 C 0.64353(18) 0.23356(15) 0.20817(14) 0.0315(7) Uani 1 1 d . . . . .
H29A H 0.606144 0.219878 0.227784 0.038 Uiso 1 1 calc R U . . .
C30 C 0.6018(2) 0.23258(17) 0.14350(15) 0.0416(9) Uani 1 1 d . . . . .
H30A H 0.585294 0.189101 0.131364 0.062 Uiso 1 1 calc R U . . .
H30B H 0.556715 0.260454 0.134473 0.062 Uiso 1 1 calc R U . . .
H30C H 0.636684 0.247553 0.123336 0.062 Uiso 1 1 calc R U . . .
C31 C 0.7111(2) 0.18683(18) 0.22484(18) 0.0481(10) Uani 1 1 d . . . . .
H31A H 0.692564 0.144102 0.211586 0.072 Uiso 1 1 calc R U . . .
H31B H 0.749440 0.200012 0.207047 0.072 Uiso 1 1 calc R U . . .
H31C H 0.734666 0.186509 0.266526 0.072 Uiso 1 1 calc R U . . .
C32 C 0.64393(18) 0.43470(15) 0.32736(14) 0.0313(7) Uani 1 1 d . . . . .
H32A H 0.589644 0.422458 0.322793 0.038 Uiso 1 1 calc R U . . .
C33 C 0.6931(2) 0.41537(18) 0.38751(15) 0.0434(9) Uani 1 1 d . . . . .
H33A H 0.676859 0.439430 0.415698 0.065 Uiso 1 1 calc R U . . .
H33B H 0.686689 0.369800 0.392877 0.065 Uiso 1 1 calc R U . . .
H33C H 0.747221 0.424444 0.392618 0.065 Uiso 1 1 calc R U . . .
C34 C 0.6456(2) 0.50666(16) 0.32004(17) 0.0447(9) Uani 1 1 d . . . . .
H34A H 0.629346 0.527517 0.349801 0.067 Uiso 1 1 calc R U . . .
H34B H 0.697957 0.520130 0.323342 0.067 Uiso 1 1 calc R U . . .
H34C H 0.610578 0.518533 0.282292 0.067 Uiso 1 1 calc R U . . .
C35 C 0.43421(15) 0.44807(13) 0.26328(13) 0.0219(6) Uani 1 1 d . . . . .
C36 C 0.45378(16) 0.45925(14) 0.21287(13) 0.0252(7) Uani 1 1 d . . . . .
C37 C 0.46301(18) 0.52129(15) 0.19701(14) 0.0322(8) Uani 1 1 d . . . . .
H37A H 0.473993 0.528716 0.162429 0.039 Uiso 1 1 calc R U . . .
C38 C 0.45662(19) 0.57232(16) 0.23016(16) 0.0389(8) Uani 1 1 d . . . . .
H38A H 0.459587 0.614543 0.217391 0.047 Uiso 1 1 calc R U . . .
C39 C 0.44588(18) 0.56123(15) 0.28214(15) 0.0335(8) Uani 1 1 d . . . . .
H39A H 0.444828 0.596427 0.305997 0.040 Uiso 1 1 calc R U . . .
C40 C 0.43651(16) 0.50042(14) 0.30096(13) 0.0258(7) Uani 1 1 d . . . . .
C41 C 0.43496(17) 0.49224(14) 0.36260(13) 0.0273(7) Uani 1 1 d . . . . .
H41A H 0.390019 0.464457 0.360741 0.033 Uiso 1 1 calc R U . . .
C42 C 0.50716(18) 0.45819(16) 0.40034(14) 0.0350(8) Uani 1 1 d . . . . .
H42A H 0.514363 0.418586 0.381777 0.053 Uiso 1 1 calc R U . . .
H42B H 0.552034 0.485684 0.405807 0.053 Uiso 1 1 calc R U . . .
H42C H 0.501248 0.448525 0.437576 0.053 Uiso 1 1 calc R U . . .
C43 C 0.4253(2) 0.55365(16) 0.39265(15) 0.0387(8) Uani 1 1 d . . . . .
H43A H 0.379358 0.576178 0.369140 0.058 Uiso 1 1 calc R U . . .
H43B H 0.419836 0.543500 0.429920 0.058 Uiso 1 1 calc R U . . .
H43C H 0.470622 0.580658 0.398151 0.058 Uiso 1 1 calc R U . . .
C44 C 0.46200(17) 0.40539(15) 0.17368(13) 0.0279(7) Uani 1 1 d . . . . .
H44A H 0.481855 0.367656 0.198670 0.033 Uiso 1 1 calc R U . . .
C45 C 0.51993(19) 0.41912(17) 0.14178(15) 0.0384(8) Uani 1 1 d . . . . .
H45A H 0.569469 0.431298 0.169379 0.058 Uiso 1 1 calc R U . . .
H45B H 0.526597 0.380923 0.121129 0.058 Uiso 1 1 calc R U . . .
H45C H 0.500619 0.453880 0.114529 0.058 Uiso 1 1 calc R U . . .
C46 C 0.38474(18) 0.38641(17) 0.13163(14) 0.0376(8) Uani 1 1 d . . . . .
H46A H 0.392050 0.351874 0.107222 0.056 Uiso 1 1 calc R U . . .
H46B H 0.350683 0.372046 0.152727 0.056 Uiso 1 1 calc R U . . .
H46C H 0.361616 0.423055 0.107827 0.056 Uiso 1 1 calc R U . . .
C47 C 0.19338(15) 0.29054(13) 0.31062(12) 0.0193(6) Uani 1 1 d . . . . .
C48 C 0.25676(15) 0.28114(13) 0.29280(12) 0.0207(6) Uani 1 1 d . . . . .
C49 C 0.29639(16) 0.22437(13) 0.31098(13) 0.0227(6) Uani 1 1 d . . . . .
H49A H 0.339378 0.215183 0.298767 0.027 Uiso 1 1 calc R U . . .
C50 C 0.27609(16) 0.17991(13) 0.34650(13) 0.0235(7) Uani 1 1 d . . . . .
C51 C 0.21193(16) 0.19217(13) 0.36364(13) 0.0237(7) Uani 1 1 d . . . . .
H51A H 0.197339 0.163023 0.387721 0.028 Uiso 1 1 calc R U . . .
C52 C 0.16960(15) 0.24728(13) 0.34523(12) 0.0212(6) Uani 1 1 d . . . . .
C53 C 0.09875(16) 0.27396(13) 0.35094(12) 0.0223(6) Uani 1 1 d . . . . .
C54 C 0.04606(16) 0.25765(14) 0.37774(13) 0.0254(7) Uani 1 1 d . . . . .
H54A H 0.055057 0.221313 0.401830 0.031 Uiso 1 1 calc R U . . .
C55 C -0.02142(17) 0.29430(15) 0.36992(14) 0.0279(7) Uani 1 1 d . . . . .
C56 C -0.03498(17) 0.34596(14) 0.33348(14) 0.0287(7) Uani 1 1 d . . . . .
H56A H -0.081512 0.369077 0.326622 0.034 Uiso 1 1 calc R U . . .
C57 C 0.01823(16) 0.36558(14) 0.30599(13) 0.0246(7) Uani 1 1 d . . . . .
C58 C 0.08655(16) 0.33076(14) 0.31821(13) 0.0227(6) Uani 1 1 d . . . . .
C59 C 0.32292(18) 0.11872(15) 0.36691(15) 0.0333(8) Uani 1 1 d . . . . .
C60 C 0.3910(2) 0.11317(18) 0.3455(2) 0.0556(11) Uani 1 1 d . . . . .
H60A H 0.423692 0.150849 0.357084 0.083 Uiso 1 1 calc R U . . .
H60B H 0.420714 0.075106 0.361839 0.083 Uiso 1 1 calc R U . . .
H60C H 0.372908 0.109933 0.303679 0.083 Uiso 1 1 calc R U . . .
C61 C 0.2719(2) 0.06118(16) 0.3495(2) 0.0564(11) Uani 1 1 d . . . . .
H61A H 0.227930 0.065411 0.363706 0.085 Uiso 1 1 calc R U . . .
H61B H 0.253335 0.057763 0.307732 0.085 Uiso 1 1 calc R U . . .
H61C H 0.301141 0.022936 0.365893 0.085 Uiso 1 1 calc R U . . .
C62 C 0.3554(2) 0.12068(19) 0.43388(17) 0.0536(11) Uani 1 1 d . . . . .
H62A H 0.388852 0.157856 0.446009 0.080 Uiso 1 1 calc R U . . .
H62B H 0.312723 0.123458 0.449519 0.080 Uiso 1 1 calc R U . . .
H62C H 0.385084 0.081941 0.447967 0.080 Uiso 1 1 calc R U . . .
C63 C -0.07572(19) 0.27555(16) 0.40348(16) 0.0378(9) Uani 1 1 d . . . . .
C64 C -0.1493(2) 0.3154(2) 0.38580(19) 0.0564(12) Uani 1 1 d . . . . .
H64A H -0.136034 0.360542 0.391951 0.085 Uiso 1 1 calc R U . . .
H64B H -0.177393 0.308136 0.345244 0.085 Uiso 1 1 calc R U . . .
H64C H -0.181702 0.303112 0.408883 0.085 Uiso 1 1 calc R U . . .
C65 C -0.0981(2) 0.20584(18) 0.3935(2) 0.0612(12) Uani 1 1 d . . . . .
H65A H -0.051667 0.179506 0.404562 0.092 Uiso 1 1 calc R U . . .
H65B H -0.130755 0.194049 0.416513 0.092 Uiso 1 1 calc R U . . .
H65C H -0.126447 0.199073 0.352874 0.092 Uiso 1 1 calc R U . . .
C66 C -0.0336(2) 0.2865(2) 0.46728(17) 0.0577(12) Uani 1 1 d . . . . .
H66A H -0.019175 0.331409 0.473730 0.087 Uiso 1 1 calc R U . . .
H66B H -0.067518 0.275084 0.489415 0.087 Uiso 1 1 calc R U . . .
H66C H 0.012764 0.260118 0.479483 0.087 Uiso 1 1 calc R U . . .
C67 C -0.00082(17) 0.41140(14) 0.26138(13) 0.0264(7) Uani 1 1 d . . . . .
H67A H -0.049907 0.430796 0.253089 0.032 Uiso 1 1 calc R U . . .
C68 C 0.28268(15) 0.33066(13) 0.25706(12) 0.0199(6) Uani 1 1 d . . . . .
H68A H 0.305720 0.306671 0.231537 0.024 Uiso 1 1 calc R U . . .
C69 C 0.20191(16) 0.36195(14) 0.15833(13) 0.0238(7) Uani 1 1 d . . . . .
C70 C 0.19623(17) 0.30121(15) 0.13134(13) 0.0271(7) Uani 1 1 d . . . . .
C71 C 0.19345(18) 0.29904(17) 0.07418(14) 0.0372(8) Uani 1 1 d . . . . .
H71A H 0.193659 0.258864 0.056662 0.045 Uiso 1 1 calc R U . . .
C72 C 0.1904(2) 0.35327(18) 0.04244(14) 0.0426(9) Uani 1 1 d . . . . .
H72A H 0.191964 0.350569 0.004385 0.051 Uiso 1 1 calc R U . . .
C73 C 0.18508(19) 0.41153(17) 0.06631(14) 0.0386(8) Uani 1 1 d . . . . .
H73A H 0.178346 0.448610 0.043260 0.046 Uiso 1 1 calc R U . . .
C74 C 0.18936(17) 0.41733(15) 0.12364(13) 0.0282(7) Uani 1 1 d . . . . .
C75 C 0.18614(19) 0.23982(14) 0.16108(14) 0.0312(7) Uani 1 1 d . . . . .
H75A H 0.226340 0.239965 0.199621 0.037 Uiso 1 1 calc R U . . .
C76 C 0.1971(2) 0.17899(17) 0.13151(18) 0.0546(11) Uani 1 1 d . . . . .
H76A H 0.247050 0.180132 0.124960 0.082 Uiso 1 1 calc R U . . .
H76B H 0.195422 0.142466 0.155719 0.082 Uiso 1 1 calc R U . . .
H76C H 0.156044 0.175122 0.094765 0.082 Uiso 1 1 calc R U . . .
C77 C 0.1096(2) 0.23799(18) 0.1711(2) 0.0561(11) Uani 1 1 d . . . . .
H77A H 0.102417 0.277235 0.190184 0.084 Uiso 1 1 calc R U . . .
H77B H 0.068506 0.234104 0.134338 0.084 Uiso 1 1 calc R U . . .
H77C H 0.107883 0.201449 0.195292 0.084 Uiso 1 1 calc R U . . .
C78 C 0.18253(17) 0.48298(15) 0.14760(14) 0.0307(7) Uani 1 1 d . . . . .
H78A H 0.157994 0.476869 0.178060 0.037 Uiso 1 1 calc R U . . .
C79 C 0.26083(19) 0.51258(16) 0.17638(16) 0.0395(8) Uani 1 1 d . . . . .
H79A H 0.254204 0.554630 0.191235 0.059 Uiso 1 1 calc R U . . .
H79B H 0.290396 0.485366 0.208005 0.059 Uiso 1 1 calc R U . . .
H79C H 0.288412 0.516843 0.148491 0.059 Uiso 1 1 calc R U . . .
C80 C 0.1310(2) 0.52890(17) 0.10371(16) 0.0423(9) Uani 1 1 d . . . . .
H80A H 0.080752 0.509104 0.085549 0.063 Uiso 1 1 calc R U . . .
H80B H 0.124225 0.568116 0.122996 0.063 Uiso 1 1 calc R U . . .
H80C H 0.155002 0.538864 0.074496 0.063 Uiso 1 1 calc R U . . .
C81 C 0.00108(16) 0.47222(15) 0.18256(13) 0.0254(7) Uani 1 1 d . . . . .
C82 C -0.02360(17) 0.44632(16) 0.12750(14) 0.0324(8) Uani 1 1 d . . . . .
C83 C -0.0632(2) 0.48604(19) 0.08256(15) 0.0450(9) Uani 1 1 d . . . . .
H83A H -0.080898 0.469481 0.044773 0.054 Uiso 1 1 calc R U . . .
C84 C -0.0774(2) 0.5486(2) 0.09164(16) 0.0499(10) Uani 1 1 d . . . . .
H84A H -0.103527 0.574958 0.060207 0.060 Uiso 1 1 calc R U . . .
C85 C -0.05373(19) 0.57292(18) 0.14598(16) 0.0416(9) Uani 1 1 d . . . . .
H85A H -0.064222 0.616198 0.151562 0.050 Uiso 1 1 calc R U . . .
C86 C -0.01444(17) 0.53580(15) 0.19370(14) 0.0300(7) Uani 1 1 d . . . . .
C87 C 0.00388(19) 0.56484(16) 0.25234(15) 0.0379(8) Uani 1 1 d . . . . .
H87A H 0.038785 0.534981 0.280365 0.045 Uiso 1 1 calc R U . . .
C88 C 0.0452(2) 0.62846(18) 0.25702(19) 0.0627(12) Uani 1 1 d . . . . .
H88A H 0.055848 0.645427 0.295784 0.094 Uiso 1 1 calc R U . . .
H88B H 0.093676 0.622460 0.248975 0.094 Uiso 1 1 calc R U . . .
H88C H 0.012578 0.658385 0.229323 0.094 Uiso 1 1 calc R U . . .
C89 C -0.0698(2) 0.5726(2) 0.26885(17) 0.0574(11) Uani 1 1 d . . . . .
H89A H -0.056875 0.591478 0.307059 0.086 Uiso 1 1 calc R U . . .
H89B H -0.105990 0.600262 0.241039 0.086 Uiso 1 1 calc R U . . .
H89C H -0.093475 0.530816 0.268946 0.086 Uiso 1 1 calc R U . . .
C90 C -0.01177(19) 0.37641(17) 0.11731(15) 0.0417(9) Uani 1 1 d . . . . .
H90A H 0.039576 0.363974 0.144355 0.050 Uiso 1 1 calc R U . . .
C91 C -0.0106(2) 0.3624(2) 0.05678(17) 0.0645(13) Uani 1 1 d . . . . .
H91A H -0.002827 0.316819 0.052830 0.097 Uiso 1 1 calc R U . . .
H91B H -0.059658 0.375392 0.028990 0.097 Uiso 1 1 calc R U . . .
H91C H 0.031417 0.386162 0.049702 0.097 Uiso 1 1 calc R U . . .
C92 C -0.0723(2) 0.3353(2) 0.1315(2) 0.0628(12) Uani 1 1 d . . . . .
H92A H -0.063585 0.290497 0.124615 0.094 Uiso 1 1 calc R U . . .
H92B H -0.068227 0.341207 0.171751 0.094 Uiso 1 1 calc R U . . .
H92C H -0.123724 0.347936 0.107133 0.094 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
Al1 N1 1.826(2) . ?
Al1 N3 1.834(2) . ?
Al1 N2 1.993(2) . ?
Al1 I1 2.5534(9) . ?
Al2 N4 1.826(2) . ?
Al2 N6 1.838(2) . ?
Al2 N5 1.989(2) . ?
Al2 I2 2.5523(9) . ?
N1 C1 1.346(4) . ?
N1 C12 1.400(3) . ?
N2 C21 1.322(4) . ?
N2 C23 1.471(3) . ?
N3 C35 1.433(3) . ?
N3 C22 1.510(3) . ?
N4 C58 1.350(3) . ?
N4 C47 1.398(3) . ?
N5 C67 1.322(4) . ?
N5 C81 1.465(4) . ?
N6 C69 1.430(4) . ?
N6 C68 1.515(3) . ?
C1 C2 1.397(4) . ?
C1 C6 1.425(4) . ?
C2 C3 1.419(4) . ?
C2 C21 1.425(4) . ?
C3 C4 1.387(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.421(4) . ?
C4 C13 1.532(4) . ?
C5 C6 1.379(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.457(4) . ?
C7 C8 1.398(4) . ?
C7 C12 1.403(4) . ?
C8 C9 1.390(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.411(4) . ?
C9 C17 1.534(4) . ?
C10 C11 1.385(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.390(4) . ?
C11 C22 1.529(4) . ?
C13 C15 1.499(5) . ?
C13 C16 1.523(5) . ?
C13 C14 1.530(6) . ?
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 1.528(4) . ?
C17 C18 1.531(4) . ?
C17 C19 1.534(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 . ?
C21 H21A 0.9500 . ?
C22 C68 1.614(4) . ?
C22 H22A 1.0015 . ?
C23 C28 1.404(4) . ?
C23 C24 1.405(4) . ?
C24 C25 1.393(4) . ?
C24 C29 1.517(4) . ?
C25 C26 1.374(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.384(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.393(4) . ?
C27 H27A 0.9500 . ?
C28 C32 1.527(4) . ?
C29 C31 1.533(4) . ?
C29 C30 1.533(5) . ?
C29 H29A 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.526(4) . ?
C32 C33 1.525(5) . ?
C32 H32A 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.420(4) . ?
C35 C40 1.433(4) . ?
C36 C37 1.389(4) . ?
C36 C44 1.528(4) . ?
C37 C38 1.377(5) . ?
C37 H37A 0.9500 . ?
C38 C39 1.378(5) . ?
C38 H38A 0.9500 . ?
C39 C40 1.390(4) . ?
C39 H39A 0.9500 . ?
C40 C41 1.540(4) . ?
C41 C43 1.528(4) . ?
C41 C42 1.532(4) . ?
C41 H41A 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.519(4) . ?
C44 C45 1.539(4) . ?
C44 H44A 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.383(4) . ?
C47 C52 1.409(4) . ?
C48 C49 1.396(4) . ?
C48 C68 1.535(4) . ?
C49 C50 1.411(4) . ?
C49 H49A 0.9500 . ?
C50 C51 1.396(4) . ?
C50 C59 1.541(4) . ?
C51 C52 1.389(4) . ?
C51 H51A 0.9500 . ?
C52 C53 1.464(4) . ?
C53 C54 1.378(4) . ?
C53 C58 1.420(4) . ?
C54 C55 1.419(4) . ?
C54 H54A 0.9500 . ?
C55 C56 1.382(4) . ?
C55 C63 1.537(4) . ?
C56 C57 1.417(4) . ?
C56 H56A 0.9500 . ?
C57 C58 1.399(4) . ?
C57 C67 1.420(4) . ?
C59 C61 1.507(5) . ?
C59 C60 1.509(4) . ?
C59 C62 1.567(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C65 1.522(5) . ?
C63 C64 1.531(5) . ?
C63 C66 1.533(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9500 . ?
C68 H68A 1.0000 . ?
C69 C74 1.420(4) . ?
C69 C70 1.429(4) . ?
C70 C71 1.395(4) . ?
C70 C75 1.526(4) . ?
C71 C72 1.375(5) . ?
C71 H71A 0.9500 . ?
C72 C73 1.377(5) . ?
C72 H72A 0.9500 . ?
C73 C74 1.397(4) . ?
C73 H73A 0.9500 . ?
C74 C78 1.523(4) . ?
C75 C77 1.503(5) . ?
C75 C76 1.518(4) . ?
C75 H75A 1.0000 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.518(4) . ?
C78 C80 1.532(4) . ?
C78 H78A 1.0000 . ?
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 1.398(4) . ?
C81 C86 1.413(4) . ?
C82 C83 1.393(5) . ?
C82 C90 1.519(5) . ?
C83 C84 1.373(5) . ?
C83 H83A 0.9500 . ?
C84 C85 1.370(5) . ?
C84 H84A 0.9500 . ?
C85 C86 1.405(4) . ?
C85 H85A 0.9500 . ?
C86 C87 1.506(5) . ?
C87 C88 1.525(5) . ?
C87 C89 1.541(5) . ?
C87 H87A 1.0000 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C91 1.529(5) . ?
C90 C92 1.534(5) . ?
C90 H90A 1.0000 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 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
N1 Al1 N3 96.23(10) . . ?
N1 Al1 N2 91.74(10) . . ?
N3 Al1 N2 136.44(11) . . ?
N1 Al1 I1 109.38(8) . . ?
N3 Al1 I1 116.74(8) . . ?
N2 Al1 I1 100.42(8) . . ?
N4 Al2 N6 96.17(11) . . ?
N4 Al2 N5 92.60(10) . . ?
N6 Al2 N5 136.57(11) . . ?
N4 Al2 I2 111.54(9) . . ?
N6 Al2 I2 116.50(8) . . ?
N5 Al2 I2 99.17(8) . . ?
C1 N1 C12 106.2(2) . . ?
C1 N1 Al1 127.39(19) . . ?
C12 N1 Al1 126.26(19) . . ?
C21 N2 C23 112.7(2) . . ?
C21 N2 Al1 119.90(19) . . ?
C23 N2 Al1 126.96(18) . . ?
C35 N3 C22 117.5(2) . . ?
C35 N3 Al1 122.95(17) . . ?
C22 N3 Al1 118.23(17) . . ?
C58 N4 C47 106.2(2) . . ?
C58 N4 Al2 128.18(19) . . ?
C47 N4 Al2 125.44(18) . . ?
C67 N5 C81 113.9(2) . . ?
C67 N5 Al2 121.5(2) . . ?
C81 N5 Al2 124.28(18) . . ?
C69 N6 C68 116.2(2) . . ?
C69 N6 Al2 125.20(18) . . ?
C68 N6 Al2 117.53(17) . . ?
N1 C1 C2 124.8(3) . . ?
N1 C1 C6 112.3(2) . . ?
C2 C1 C6 122.7(3) . . ?
C1 C2 C3 116.3(3) . . ?
C1 C2 C21 119.4(3) . . ?
C3 C2 C21 123.3(3) . . ?
C4 C3 C2 122.0(3) . . ?
C4 C3 H3A 119.0 . . ?
C2 C3 H3A 119.0 . . ?
C3 C4 C5 118.9(3) . . ?
C3 C4 C13 122.3(3) . . ?
C5 C4 C13 118.8(3) . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C5 C6 C1 117.6(3) . . ?
C5 C6 C7 137.8(3) . . ?
C1 C6 C7 104.6(2) . . ?
C8 C7 C12 118.9(3) . . ?
C8 C7 C6 135.4(3) . . ?
C12 C7 C6 105.6(2) . . ?
C9 C8 C7 119.0(3) . . ?
C9 C8 H8A 120.5 . . ?
C7 C8 H8A 120.5 . . ?
C8 C9 C10 119.2(3) . . ?
C8 C9 C17 122.5(3) . . ?
C10 C9 C17 118.2(3) . . ?
C11 C10 C9 123.9(3) . . ?
C11 C10 H10A 118.1 . . ?
C9 C10 H10A 118.1 . . ?
C10 C11 C12 114.6(3) . . ?
C10 C11 C22 123.8(2) . . ?
C12 C11 C22 121.5(2) . . ?
C11 C12 N1 124.8(3) . . ?
C11 C12 C7 124.2(3) . . ?
N1 C12 C7 111.0(2) . . ?
C15 C13 C16 108.5(3) . . ?
C15 C13 C14 109.0(4) . . ?
C16 C13 C14 107.4(3) . . ?
C15 C13 C4 112.7(3) . . ?
C16 C13 C4 111.5(3) . . ?
C14 C13 C4 107.5(3) . . ?
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 109.0(3) . . ?
C20 C17 C19 109.0(3) . . ?
C18 C17 C19 107.3(3) . . ?
C20 C17 C9 109.7(3) . . ?
C18 C17 C9 112.1(3) . . ?
C19 C17 C9 109.6(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 . . ?
N2 C21 C2 127.5(3) . . ?
N2 C21 H21A 116.3 . . ?
C2 C21 H21A 116.3 . . ?
N3 C22 C11 113.2(2) . . ?
N3 C22 C68 113.0(2) . . ?
C11 C22 C68 110.5(2) . . ?
N3 C22 H22A 103.0 . . ?
C11 C22 H22A 112.5 . . ?
C68 C22 H22A 104.1 . . ?
C28 C23 C24 122.0(3) . . ?
C28 C23 N2 117.9(2) . . ?
C24 C23 N2 119.9(3) . . ?
C25 C24 C23 117.3(3) . . ?
C25 C24 C29 118.6(3) . . ?
C23 C24 C29 124.1(3) . . ?
C26 C25 C24 121.9(3) . . ?
C26 C25 H25A 119.1 . . ?
C24 C25 H25A 119.1 . . ?
C25 C26 C27 119.9(3) . . ?
C25 C26 H26A 120.1 . . ?
C27 C26 H26A 120.1 . . ?
C26 C27 C28 121.1(3) . . ?
C26 C27 H27A 119.5 . . ?
C28 C27 H27A 119.5 . . ?
C27 C28 C23 117.9(3) . . ?
C27 C28 C32 119.5(3) . . ?
C23 C28 C32 122.5(3) . . ?
C24 C29 C31 111.4(3) . . ?
C24 C29 C30 110.3(3) . . ?
C31 C29 C30 111.3(3) . . ?
C24 C29 H29A 107.9 . . ?
C31 C29 H29A 107.9 . . ?
C30 C29 H29A 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 C34 113.6(3) . . ?
C28 C32 C33 110.2(3) . . ?
C34 C32 C33 110.6(3) . . ?
C28 C32 H32A 107.4 . . ?
C34 C32 H32A 107.4 . . ?
C33 C32 H32A 107.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 118.5(3) . . ?
C36 C35 N3 118.0(3) . . ?
C40 C35 N3 123.5(3) . . ?
C37 C36 C35 119.4(3) . . ?
C37 C36 C44 118.3(3) . . ?
C35 C36 C44 122.3(3) . . ?
C38 C37 C36 121.6(3) . . ?
C38 C37 H37A 119.2 . . ?
C36 C37 H37A 119.2 . . ?
C37 C38 C39 119.0(3) . . ?
C37 C38 H38A 120.5 . . ?
C39 C38 H38A 120.5 . . ?
C38 C39 C40 122.4(3) . . ?
C38 C39 H39A 118.8 . . ?
C40 C39 H39A 118.8 . . ?
C39 C40 C35 118.2(3) . . ?
C39 C40 C41 118.4(3) . . ?
C35 C40 C41 123.3(3) . . ?
C43 C41 C42 108.2(3) . . ?
C43 C41 C40 115.2(3) . . ?
C42 C41 C40 111.5(2) . . ?
C43 C41 H41A 107.2 . . ?
C42 C41 H41A 107.2 . . ?
C40 C41 H41A 107.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46 C44 C36 111.6(2) . . ?
C46 C44 C45 110.3(3) . . ?
C36 C44 C45 114.1(3) . . ?
C46 C44 H44A 106.8 . . ?
C36 C44 H44A 106.8 . . ?
C45 C44 H44A 106.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 N4 125.3(2) . . ?
C48 C47 C52 123.7(3) . . ?
N4 C47 C52 111.0(2) . . ?
C47 C48 C49 115.2(2) . . ?
C47 C48 C68 122.1(2) . . ?
C49 C48 C68 122.7(2) . . ?
C48 C49 C50 123.6(2) . . ?
C48 C49 H49A 118.2 . . ?
C50 C49 H49A 118.2 . . ?
C51 C50 C49 118.7(3) . . ?
C51 C50 C59 119.5(2) . . ?
C49 C50 C59 121.8(2) . . ?
C52 C51 C50 119.5(3) . . ?
C52 C51 H51A 120.2 . . ?
C50 C51 H51A 120.2 . . ?
C51 C52 C47 119.2(2) . . ?
C51 C52 C53 135.2(3) . . ?
C47 C52 C53 105.5(2) . . ?
C54 C53 C58 118.4(3) . . ?
C54 C53 C52 137.0(3) . . ?
C58 C53 C52 104.6(2) . . ?
C53 C54 C55 121.0(3) . . ?
C53 C54 H54A 119.5 . . ?
C55 C54 H54A 119.5 . . ?
C56 C55 C54 119.0(3) . . ?
C56 C55 C63 122.6(3) . . ?
C54 C55 C63 118.4(3) . . ?
C55 C56 C57 122.2(3) . . ?
C55 C56 H56A 118.9 . . ?
C57 C56 H56A 118.9 . . ?
C58 C57 C56 116.8(3) . . ?
C58 C57 C67 120.3(3) . . ?
C56 C57 C67 122.1(3) . . ?
N4 C58 C57 125.1(3) . . ?
N4 C58 C53 112.5(2) . . ?
C57 C58 C53 122.1(3) . . ?
C61 C59 C60 110.3(3) . . ?
C61 C59 C50 110.3(3) . . ?
C60 C59 C50 112.9(3) . . ?
C61 C59 C62 108.3(3) . . ?
C60 C59 C62 107.0(3) . . ?
C50 C59 C62 107.9(3) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C65 C63 C64 108.3(3) . . ?
C65 C63 C66 109.5(3) . . ?
C64 C63 C66 108.6(3) . . ?
C65 C63 C55 110.4(3) . . ?
C64 C63 C55 111.8(3) . . ?
C66 C63 C55 108.3(3) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N5 C67 C57 127.7(3) . . ?
N5 C67 H67A 116.1 . . ?
C57 C67 H67A 116.1 . . ?
N6 C68 C48 113.2(2) . . ?
N6 C68 C22 112.2(2) . . ?
C48 C68 C22 110.5(2) . . ?
N6 C68 H68A 106.9 . . ?
C48 C68 H68A 106.9 . . ?
C22 C68 H68A 106.9 . . ?
C74 C69 C70 118.6(3) . . ?
C74 C69 N6 118.4(3) . . ?
C70 C69 N6 122.9(3) . . ?
C71 C70 C69 118.3(3) . . ?
C71 C70 C75 119.2(3) . . ?
C69 C70 C75 122.3(3) . . ?
C72 C71 C70 122.0(3) . . ?
C72 C71 H71A 119.0 . . ?
C70 C71 H71A 119.0 . . ?
C71 C72 C73 119.4(3) . . ?
C71 C72 H72A 120.3 . . ?
C73 C72 H72A 120.3 . . ?
C72 C73 C74 121.5(3) . . ?
C72 C73 H73A 119.3 . . ?
C74 C73 H73A 119.3 . . ?
C73 C74 C69 119.0(3) . . ?
C73 C74 C78 119.2(3) . . ?
C69 C74 C78 121.9(3) . . ?
C77 C75 C76 109.4(3) . . ?
C77 C75 C70 111.4(3) . . ?
C76 C75 C70 115.3(3) . . ?
C77 C75 H75A 106.8 . . ?
C76 C75 H75A 106.8 . . ?
C70 C75 H75A 106.8 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 C74 111.7(3) . . ?
C79 C78 C80 110.5(3) . . ?
C74 C78 C80 114.0(3) . . ?
C79 C78 H78A 106.7 . . ?
C74 C78 H78A 106.7 . . ?
C80 C78 H78A 106.7 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C86 122.4(3) . . ?
C82 C81 N5 117.8(3) . . ?
C86 C81 N5 119.8(3) . . ?
C83 C82 C81 117.6(3) . . ?
C83 C82 C90 121.0(3) . . ?
C81 C82 C90 121.3(3) . . ?
C84 C83 C82 121.5(3) . . ?
C84 C83 H83A 119.2 . . ?
C82 C83 H83A 119.2 . . ?
C85 C84 C83 120.1(3) . . ?
C85 C84 H84A 120.0 . . ?
C83 C84 H84A 120.0 . . ?
C84 C85 C86 122.0(3) . . ?
C84 C85 H85A 119.0 . . ?
C86 C85 H85A 119.0 . . ?
C85 C86 C81 116.4(3) . . ?
C85 C86 C87 118.5(3) . . ?
C81 C86 C87 125.0(3) . . ?
C86 C87 C88 112.5(3) . . ?
C86 C87 C89 110.5(3) . . ?
C88 C87 C89 110.2(3) . . ?
C86 C87 H87A 107.8 . . ?
C88 C87 H87A 107.8 . . ?
C89 C87 H87A 107.8 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C82 C90 C91 113.3(3) . . ?
C82 C90 C92 110.9(3) . . ?
C91 C90 C92 110.6(3) . . ?
C82 C90 H90A 107.3 . . ?
C91 C90 H90A 107.3 . . ?
C92 C90 H90A 107.3 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?

_refine_diff_density_max         0.620
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.067




####################################################################### 
# 
# 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 2087212'
loop_
_audit_author_name
_audit_author_address
'Gengwen Tan'
;Soochow University
China
;
_audit_update_record             
;
2021-07-26 deposited with the CCDC.	2021-08-16 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            'C46 H58 Ga0.60 K0.40 N3'
_chemical_formula_weight         710.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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                   12.4878(7)
_cell_length_b                   11.6830(6)
_cell_length_c                   28.9149(15)
_cell_angle_alpha                90
_cell_angle_beta                 99.338(2)
_cell_angle_gamma                90
_cell_volume                     4162.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6449
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      2.69

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_F_000             1525
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.481
_shelx_estimated_absorpt_T_min   0.885
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5327
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_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            39788
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.253
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8177
_reflns_number_gt                5281
_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)+(0.0683P)²+3.9059P] 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         8177
_refine_ls_number_parameters     558
_refine_ls_number_restraints     363
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0716
_refine_ls_wR_factor_ref         0.1876
_refine_ls_wR_factor_gt          0.1701
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.021
_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 0.4825(3) 0.2996(3) 0.37930(12) 0.0331(8) Uani 1 1 d . . . . .
C2 C 0.4455(3) 0.2143(3) 0.40779(12) 0.0358(8) Uani 1 1 d . . . . .
C3 C 0.5095(3) 0.1160(3) 0.41736(13) 0.0419(9) Uani 1 1 d . . . . .
H3 H 0.4846 0.0582 0.4362 0.050 Uiso 1 1 calc R U . . .
C4 C 0.6078(3) 0.0972(3) 0.40108(14) 0.0419(9) Uani 1 1 d . . . . .
C5 C 0.6457(3) 0.1854(3) 0.37556(13) 0.0386(9) Uani 1 1 d . . . . .
H5 H 0.7139 0.1779 0.3653 0.046 Uiso 1 1 calc R U . . .
C6 C 0.5847(3) 0.2842(3) 0.36497(12) 0.0343(8) Uani 1 1 d . . . . .
C7 C 0.6059(3) 0.3904(3) 0.34232(12) 0.0329(8) Uani 1 1 d . . . . .
C8 C 0.6950(3) 0.4324(3) 0.32468(12) 0.0360(8) Uani 1 1 d . . . . .
H8 H 0.7570 0.3851 0.3252 0.043 Uiso 1 1 calc R U . . .
C9 C 0.6954(3) 0.5425(3) 0.30631(12) 0.0374(8) Uani 1 1 d . . . . .
C10 C 0.6002(3) 0.6067(3) 0.30517(12) 0.0379(8) Uani 1 1 d . . . . .
H10 H 0.5981 0.6810 0.2918 0.045 Uiso 1 1 calc R U . . .
C11 C 0.5084(3) 0.5688(3) 0.32239(12) 0.0345(8) Uani 1 1 d . . . . .
C12 C 0.5120(3) 0.4582(3) 0.34247(11) 0.0323(8) Uani 1 1 d . . . . .
C13 C 0.6700(3) -0.0161(3) 0.41078(12) 0.0531(10) Uani 1 1 d D U . . .
C14 C 0.6101(6) -0.1060(7) 0.3774(3) 0.0565(19) Uani 0.7 1 d D U P A 2
H14A H 0.6060 -0.0800 0.3450 0.085 Uiso 0.7 1 calc R U P A 2
H14B H 0.6494 -0.1788 0.3816 0.085 Uiso 0.7 1 calc R U P A 2
H14C H 0.5365 -0.1166 0.3844 0.085 Uiso 0.7 1 calc R U P A 2
C15 C 0.7862(4) -0.0065(8) 0.4002(2) 0.078(2) Uani 0.7 1 d D U P A 2
H15A H 0.7841 0.0206 0.3680 0.118 Uiso 0.7 1 calc R U P A 2
H15B H 0.8275 0.0477 0.4220 0.118 Uiso 0.7 1 calc R U P A 2
H15C H 0.8212 -0.0818 0.4037 0.118 Uiso 0.7 1 calc R U P A 2
C16 C 0.6752(6) -0.0585(9) 0.46109(19) 0.062(2) Uani 0.7 1 d D U P A 2
H16A H 0.6015 -0.0650 0.4684 0.093 Uiso 0.7 1 calc R U P A 2
H16B H 0.7106 -0.1336 0.4644 0.093 Uiso 0.7 1 calc R U P A 2
H16C H 0.7169 -0.0041 0.4827 0.093 Uiso 0.7 1 calc R U P A 2
C14A C 0.6428(14) -0.1067(16) 0.3726(6) 0.053(3) Uani 0.3 1 d D U P A 1
H14D H 0.5643 -0.1201 0.3668 0.079 Uiso 0.3 1 calc R U P A 1
H14E H 0.6662 -0.0799 0.3437 0.079 Uiso 0.3 1 calc R U P A 1
H14F H 0.6804 -0.1781 0.3828 0.079 Uiso 0.3 1 calc R U P A 1
C15A C 0.7928(5) 0.0040(18) 0.4195(5) 0.073(3) Uani 0.3 1 d D U P A 1
H15D H 0.8110 0.0621 0.4440 0.110 Uiso 0.3 1 calc R U P A 1
H15E H 0.8301 -0.0677 0.4296 0.110 Uiso 0.3 1 calc R U P A 1
H15F H 0.8158 0.0305 0.3905 0.110 Uiso 0.3 1 calc R U P A 1
C16A C 0.6373(13) -0.062(2) 0.4562(3) 0.050(3) Uani 0.3 1 d D U P A 1
H16D H 0.6542 -0.0049 0.4811 0.076 Uiso 0.3 1 calc R U P A 1
H16E H 0.5592 -0.0782 0.4511 0.076 Uiso 0.3 1 calc R U P A 1
H16F H 0.6775 -0.1327 0.4655 0.076 Uiso 0.3 1 calc R U P A 1
C17 C 0.7938(3) 0.5913(3) 0.28842(13) 0.0552(10) Uani 1 1 d D U . . .
C18 C 0.8637(8) 0.6490(9) 0.3298(3) 0.094(3) Uani 0.5 1 d D U P B 2
H18A H 0.9283 0.6817 0.3196 0.141 Uiso 0.5 1 calc R U P B 2
H18B H 0.8220 0.7100 0.3419 0.141 Uiso 0.5 1 calc R U P B 2
H18C H 0.8858 0.5924 0.3545 0.141 Uiso 0.5 1 calc R U P B 2
C19 C 0.8612(8) 0.4972(8) 0.2705(3) 0.093(2) Uani 0.5 1 d D U P B 2
H19A H 0.9238 0.5315 0.2592 0.140 Uiso 0.5 1 calc R U P B 2
H19B H 0.8865 0.4436 0.2960 0.140 Uiso 0.5 1 calc R U P B 2
H19C H 0.8165 0.4562 0.2447 0.140 Uiso 0.5 1 calc R U P B 2
C20 C 0.7658(9) 0.6791(7) 0.2496(3) 0.084(2) Uani 0.5 1 d D U P B 2
H20A H 0.8327 0.7069 0.2398 0.126 Uiso 0.5 1 calc R U P B 2
H20B H 0.7194 0.6436 0.2228 0.126 Uiso 0.5 1 calc R U P B 2
H20C H 0.7272 0.7435 0.2611 0.126 Uiso 0.5 1 calc R U P B 2
C18A C 0.8925(6) 0.5890(7) 0.3266(3) 0.067(2) Uani 0.5 1 d D U P B 1
H18D H 0.9550 0.6207 0.3144 0.101 Uiso 0.5 1 calc R U P B 1
H18E H 0.8782 0.6349 0.3533 0.101 Uiso 0.5 1 calc R U P B 1
H18F H 0.9081 0.5098 0.3367 0.101 Uiso 0.5 1 calc R U P B 1
C19A C 0.8168(7) 0.5156(7) 0.2481(2) 0.069(2) Uani 0.5 1 d D U P B 1
H19D H 0.7538 0.5160 0.2230 0.104 Uiso 0.5 1 calc R U P B 1
H19E H 0.8803 0.5451 0.2360 0.104 Uiso 0.5 1 calc R U P B 1
H19F H 0.8312 0.4372 0.2595 0.104 Uiso 0.5 1 calc R U P B 1
C20A C 0.7774(8) 0.7133(5) 0.2700(3) 0.067(2) Uani 0.5 1 d D U P B 1
H20D H 0.7137 0.7161 0.2453 0.101 Uiso 0.5 1 calc R U P B 1
H20E H 0.7662 0.7644 0.2957 0.101 Uiso 0.5 1 calc R U P B 1
H20F H 0.8418 0.7378 0.2573 0.101 Uiso 0.5 1 calc R U P B 1
C21 C 0.3552(3) 0.2307(3) 0.43304(12) 0.0390(9) Uani 1 1 d . . . . .
H21 H 0.3390 0.1707 0.4530 0.047 Uiso 1 1 calc R U . C 2
C22 C 0.4142(3) 0.6420(3) 0.31668(12) 0.0352(8) Uani 1 1 d . . . . .
H22 H 0.4200 0.7146 0.3025 0.042 Uiso 1 1 calc R U . D 2
C23 C 0.2195(4) 0.3334(4) 0.46170(16) 0.0577(10) Uani 1 1 d . U . . .
C24 C 0.1153(4) 0.2878(4) 0.45058(18) 0.0694(11) Uani 1 1 d . U . . .
C25 C 0.0547(10) 0.2918(11) 0.4897(4) 0.0706(16) Uani 0.5 1 d . U P E 2
H25 H -0.0123 0.2520 0.4870 0.085 Uiso 0.5 1 calc R U P E 2
C26 C 0.0916(9) 0.3516(10) 0.5303(4) 0.0709(16) Uani 0.5 1 d . U P E 2
H26 H 0.0460 0.3602 0.5534 0.085 Uiso 0.5 1 calc R U P E 2
C27 C 0.1949(9) 0.3993(10) 0.5378(4) 0.0698(16) Uani 0.5 1 d . U P E 2
H27 H 0.2253 0.4300 0.5674 0.084 Uiso 0.5 1 calc R U P E 2
C25A C 0.0315(11) 0.3234(11) 0.4736(4) 0.0716(16) Uani 0.5 1 d . U P E 1
H25A H -0.0413 0.3006 0.4628 0.086 Uiso 0.5 1 calc R U P E 1
C26A C 0.0558(9) 0.3901(10) 0.5112(4) 0.0730(16) Uani 0.5 1 d . U P E 1
H26A H 0.0006 0.4086 0.5290 0.088 Uiso 0.5 1 calc R U P E 1
C27A C 0.1565(9) 0.4321(11) 0.5247(4) 0.0701(16) Uani 0.5 1 d . U P E 1
H27A H 0.1680 0.4842 0.5502 0.084 Uiso 0.5 1 calc R U P E 1
C28 C 0.2509(4) 0.4006(4) 0.50146(16) 0.0660(11) Uani 1 1 d . U . . .
C29 C 0.3610(4) 0.4539(4) 0.51229(15) 0.0635(13) Uani 1 1 d . . . . .
H29 H 0.3943 0.4499 0.4831 0.076 Uiso 1 1 calc R U . . .
C30 C 0.4347(5) 0.3856(5) 0.55039(17) 0.0878(18) Uani 1 1 d . . . . .
H30A H 0.3988 0.3776 0.5780 0.132 Uiso 1 1 calc R U . . .
H30B H 0.5037 0.4261 0.5592 0.132 Uiso 1 1 calc R U . . .
H30C H 0.4484 0.3096 0.5383 0.132 Uiso 1 1 calc R U . . .
C31 C 0.3559(5) 0.5799(4) 0.52553(19) 0.0870(18) Uani 1 1 d . . . . .
H31A H 0.3123 0.6219 0.4998 0.130 Uiso 1 1 calc R U . . .
H31B H 0.4295 0.6116 0.5315 0.130 Uiso 1 1 calc R U . . .
H31C H 0.3227 0.5870 0.5539 0.130 Uiso 1 1 calc R U . . .
C32 C 0.0806(4) 0.2168(5) 0.4073(2) 0.0830(15) Uani 1 1 d D U . . .
H32 H 0.1398 0.2151 0.3878 0.100 Uiso 1 1 calc R U . F 1
C33 C 0.065(2) 0.0976(7) 0.4267(7) 0.084(4) Uani 0.5 1 d D U P G 1
H33A H 0.1329 0.0718 0.4456 0.126 Uiso 0.5 1 calc R U P G 1
H33B H 0.0078 0.1002 0.4463 0.126 Uiso 0.5 1 calc R U P G 1
H33C H 0.0438 0.0442 0.4007 0.126 Uiso 0.5 1 calc R U P G 1
C33A C 0.075(2) 0.0879(7) 0.4144(7) 0.086(3) Uani 0.5 1 d D U P G 2
H33D H 0.1428 0.0615 0.4334 0.130 Uiso 0.5 1 calc R U P G 2
H33E H 0.0140 0.0698 0.4305 0.130 Uiso 0.5 1 calc R U P G 2
H33F H 0.0650 0.0496 0.3839 0.130 Uiso 0.5 1 calc R U P G 2
C34 C -0.0229(4) 0.2576(6) 0.3783(2) 0.1057(19) Uani 1 1 d . U . . .
H34A H -0.0810 0.2572 0.3974 0.159 Uiso 1 1 calc R U . . .
H34B H -0.0424 0.2067 0.3513 0.159 Uiso 1 1 calc R U . . .
H34C H -0.0129 0.3356 0.3673 0.159 Uiso 1 1 calc R U . . .
C35 C 0.2341(3) 0.6907(3) 0.31295(12) 0.0371(8) Uani 1 1 d . . . . .
C36 C 0.1853(3) 0.6839(3) 0.26562(13) 0.0418(9) Uani 1 1 d . . . . .
C37 C 0.1023(3) 0.7601(3) 0.24967(14) 0.0462(10) Uani 1 1 d . . . . .
H37 H 0.0693 0.7581 0.2177 0.055 Uiso 1 1 calc R U . . .
C38 C 0.0667(3) 0.8386(3) 0.27925(15) 0.0470(10) Uani 1 1 d . . . . .
H38 H 0.0126 0.8929 0.2673 0.056 Uiso 1 1 calc R U . . .
C39 C 0.1100(3) 0.8380(3) 0.32633(14) 0.0463(10) Uani 1 1 d . . . . .
H39 H 0.0822 0.8894 0.3469 0.056 Uiso 1 1 calc R U . . .
C40 C 0.1939(3) 0.7634(3) 0.34421(13) 0.0413(9) Uani 1 1 d . . . . .
C41 C 0.2391(3) 0.7608(4) 0.39639(14) 0.0496(10) Uani 1 1 d . . . . .
H41 H 0.2841 0.6900 0.4024 0.059 Uiso 1 1 calc R U . . .
C42 C 0.1502(4) 0.7529(5) 0.42571(17) 0.0848(17) Uani 1 1 d . . . . .
H42A H 0.1053 0.8221 0.4212 0.127 Uiso 1 1 calc R U . . .
H42B H 0.1823 0.7458 0.4588 0.127 Uiso 1 1 calc R U . . .
H42C H 0.1051 0.6857 0.4161 0.127 Uiso 1 1 calc R U . . .
C43 C 0.3126(4) 0.8615(5) 0.41098(17) 0.0854(18) Uani 1 1 d . . . . .
H43A H 0.3744 0.8594 0.3940 0.128 Uiso 1 1 calc R U . . .
H43B H 0.3390 0.8575 0.4448 0.128 Uiso 1 1 calc R U . . .
H43C H 0.2722 0.9328 0.4037 0.128 Uiso 1 1 calc R U . . .
C44 C 0.2191(3) 0.5931(3) 0.23288(13) 0.0481(10) Uani 1 1 d . . . . .
H44 H 0.2724 0.5415 0.2523 0.058 Uiso 1 1 calc R U . . .
C45 C 0.1241(4) 0.5199(4) 0.21110(16) 0.0633(12) Uani 1 1 d . . . . .
H45A H 0.0903 0.4848 0.2359 0.095 Uiso 1 1 calc R U . . .
H45B H 0.1499 0.4597 0.1920 0.095 Uiso 1 1 calc R U . . .
H45C H 0.0707 0.5677 0.1913 0.095 Uiso 1 1 calc R U . . .
C46 C 0.2761(4) 0.6455(4) 0.19519(15) 0.0647(13) Uani 1 1 d . . . . .
H46A H 0.2964 0.5847 0.1749 0.097 Uiso 1 1 calc R U . . .
H46B H 0.3414 0.6860 0.2100 0.097 Uiso 1 1 calc R U . . .
H46C H 0.2270 0.6995 0.1764 0.097 Uiso 1 1 calc R U . . .
Ga1 Ga 0.27082(17) 0.4374(2) 0.35551(9) 0.0327(4) Uani 0.610(7) 1 d . . P H 1
K1 K 0.2498(7) 0.4452(8) 0.3629(3) 0.069(3) Uani 0.390(7) 1 d . . P H 2
N1 N 0.4355(2) 0.4039(2) 0.36454(10) 0.0350(7) Uani 1 1 d . . . . .
N2 N 0.2964(2) 0.3201(3) 0.43018(10) 0.0437(8) Uani 1 1 d . . . . .
N3 N 0.3237(2) 0.6168(2) 0.32918(10) 0.0370(7) Uani 1 1 d . . . . .


_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 N1 1.389(4) . ?
C1 C6 1.416(5) . ?
C1 C2 1.418(5) . ?
C1 K1 3.335(9) . ?
C2 C3 1.400(5) . ?
C2 C21 1.452(5) . ?
C3 C4 1.402(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(5) . ?
C4 C13 1.537(5) . ?
C5 C6 1.389(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.447(5) . ?
C7 C8 1.387(5) . ?
C7 C12 1.416(5) . ?
C8 C9 1.392(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.402(5) . ?
C9 C17 1.518(5) . ?
C10 C11 1.395(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.413(5) . ?
C11 C22 1.442(5) . ?
C12 N1 1.386(4) . ?
C12 K1 3.424(9) . ?
C13 C14A 1.528(5) . ?
C13 C16 1.528(4) . ?
C13 C15A 1.532(5) . ?
C13 C16A 1.535(5) . ?
C13 C15 1.536(4) . ?
C13 C14 1.536(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 . ?
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 C18A 1.516(5) . ?
C17 C20 1.519(5) . ?
C17 C18 1.519(5) . ?
C17 C19 1.525(5) . ?
C17 C20A 1.523(5) . ?
C17 C19A 1.527(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 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21 N2 1.271(5) . ?
C21 K1 3.356(10) . ?
C21 H21 0.9500 . ?
C22 N3 1.276(4) . ?
C22 K1 3.490(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(6) . ?
C23 C28 1.395(6) . ?
C23 N2 1.436(5) . ?
C23 K1 3.220(10) . ?
C24 C25A 1.392(13) . ?
C24 C25 1.459(13) . ?
C24 C32 1.505(7) . ?
C25 C26 1.381(15) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(15) . ?
C26 H26 0.9500 . ?
C27 C28 1.352(12) . ?
C27 H27 0.9500 . ?
C25A C26A 1.331(15) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.347(15) . ?
C26A H26A 0.9500 . ?
C27A C28 1.494(12) . ?
C27A H27A 0.9500 . ?
C28 C29 1.496(6) . ?
C29 C31 1.524(7) . ?
C29 C30 1.539(7) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.500(7) . ?
C32 C33A 1.523(9) . ?
C32 C33 1.526(9) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.391(5) . ?
C35 C36 1.407(5) . ?
C35 N3 1.431(4) . ?
C35 K1 3.203(10) . ?
C36 C37 1.387(5) . ?
C36 C44 1.526(5) . ?
C37 C38 1.376(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.381(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.396(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.523(5) . ?
C41 C42 1.505(6) . ?
C41 C43 1.509(6) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.515(6) . ?
C44 C46 1.523(6) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
Ga1 N1 2.068(4) . ?
Ga1 N3 2.360(4) . ?
K1 N1 2.362(9) . ?
K1 N2 2.429(9) . ?
K1 N3 2.472(9) . ?

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 C1 C6 112.2(3) . . ?
N1 C1 C2 129.3(3) . . ?
C6 C1 C2 118.4(3) . . ?
N1 C1 K1 36.3(2) . . ?
C6 C1 K1 146.0(3) . . ?
C2 C1 K1 94.7(3) . . ?
C3 C2 C1 117.5(3) . . ?
C3 C2 C21 118.3(3) . . ?
C1 C2 C21 123.5(3) . . ?
C2 C3 C4 124.4(3) . . ?
C2 C3 H3 117.8 . . ?
C4 C3 H3 117.8 . . ?
C5 C4 C3 116.9(3) . . ?
C5 C4 C13 121.9(3) . . ?
C3 C4 C13 121.2(3) . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C1 121.9(3) . . ?
C5 C6 C7 132.7(3) . . ?
C1 C6 C7 105.3(3) . . ?
C8 C7 C12 121.1(3) . . ?
C8 C7 C6 133.3(3) . . ?
C12 C7 C6 105.5(3) . . ?
C7 C8 C9 121.4(3) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C10 116.6(3) . . ?
C8 C9 C17 122.0(3) . . ?
C10 C9 C17 121.4(3) . . ?
C11 C10 C9 124.4(3) . . ?
C11 C10 H10 117.8 . . ?
C9 C10 H10 117.8 . . ?
C10 C11 C12 117.6(3) . . ?
C10 C11 C22 118.2(3) . . ?
C12 C11 C22 124.1(3) . . ?
N1 C12 C11 129.0(3) . . ?
N1 C12 C7 112.2(3) . . ?
C11 C12 C7 118.8(3) . . ?
N1 C12 K1 31.8(2) . . ?
C11 C12 K1 98.2(3) . . ?
C7 C12 K1 142.3(3) . . ?
C14A C13 C15A 108.9(4) . . ?
C14A C13 C16A 108.5(4) . . ?
C15A C13 C16A 108.1(4) . . ?
C16 C13 C15 108.6(3) . . ?
C16 C13 C14 108.5(3) . . ?
C15 C13 C14 107.7(3) . . ?
C14A C13 C4 114.7(10) . . ?
C16 C13 C4 113.3(5) . . ?
C15A C13 C4 111.1(8) . . ?
C16A C13 C4 105.2(9) . . ?
C15 C13 C4 111.5(4) . . ?
C14 C13 C4 107.1(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 . . ?
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 . . ?
C18A C17 C9 110.6(4) . . ?
C9 C17 C20 113.8(5) . . ?
C9 C17 C18 106.9(5) . . ?
C20 C17 C18 108.4(4) . . ?
C9 C17 C19 111.5(5) . . ?
C20 C17 C19 108.0(3) . . ?
C18 C17 C19 108.0(3) . . ?
C18A C17 C20A 108.5(3) . . ?
C9 C17 C20A 113.6(5) . . ?
C18A C17 C19A 108.3(3) . . ?
C9 C17 C19A 107.8(4) . . ?
C20A C17 C19A 107.9(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 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17 C20A H20D 109.5 . . ?
C17 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
N2 C21 C2 124.3(3) . . ?
N2 C21 K1 35.1(2) . . ?
C2 C21 K1 93.2(3) . . ?
N2 C21 H21 117.9 . . ?
C2 C21 H21 117.9 . . ?
K1 C21 H21 144.7 . . ?
N3 C22 C11 125.0(3) . . ?
N3 C22 K1 30.2(2) . . ?
C11 C22 K1 94.9(3) . . ?
N3 C22 H22 117.5 . . ?
C11 C22 H22 117.5 . . ?
K1 C22 H22 147.6 . . ?
C24 C23 C28 122.2(4) . . ?
C24 C23 N2 120.5(4) . . ?
C28 C23 N2 117.2(4) . . ?
C24 C23 K1 101.0(3) . . ?
C28 C23 K1 116.5(3) . . ?
N2 C23 K1 45.1(3) . . ?
C25A C24 C23 121.4(7) . . ?
C23 C24 C25 113.0(6) . . ?
C25A C24 C32 115.1(7) . . ?
C23 C24 C32 122.3(4) . . ?
C25 C24 C32 123.1(6) . . ?
C26 C25 C24 122.2(10) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C25 C26 C27 120.5(10) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 117.9(10) . . ?
C28 C27 H27 121.0 . . ?
C26 C27 H27 121.0 . . ?
C26A C25A C24 118.4(11) . . ?
C26A C25A H25A 120.8 . . ?
C24 C25A H25A 120.8 . . ?
C25A C26A C27A 121.9(11) . . ?
C25A C26A H26A 119.0 . . ?
C27A C26A H26A 119.0 . . ?
C26A C27A C28 123.2(10) . . ?
C26A C27A H27A 118.4 . . ?
C28 C27A H27A 118.4 . . ?
C27 C28 C23 121.4(7) . . ?
C23 C28 C27A 111.8(6) . . ?
C27 C28 C29 114.6(6) . . ?
C23 C28 C29 122.2(4) . . ?
C27A C28 C29 124.7(6) . . ?
C28 C29 C31 112.3(5) . . ?
C28 C29 C30 110.9(4) . . ?
C31 C29 C30 111.4(4) . . ?
C28 C29 H29 107.3 . . ?
C31 C29 H29 107.3 . . ?
C30 C29 H29 107.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 C24 113.3(5) . . ?
C34 C32 C33A 109.6(12) . . ?
C24 C32 C33A 116.5(10) . . ?
C34 C32 C33 110.2(11) . . ?
C24 C32 C33 103.6(9) . . ?
C34 C32 H32 109.9 . . ?
C24 C32 H32 109.9 . . ?
C33 C32 H32 109.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C33A H33D 109.5 . . ?
C32 C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C32 C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 121.4(3) . . ?
C40 C35 N3 120.0(3) . . ?
C36 C35 N3 118.5(3) . . ?
C40 C35 K1 104.8(3) . . ?
C36 C35 K1 111.9(3) . . ?
N3 C35 K1 47.5(2) . . ?
C37 C36 C35 118.0(3) . . ?
C37 C36 C44 120.5(3) . . ?
C35 C36 C44 121.5(3) . . ?
C38 C37 C36 121.3(4) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C37 C38 C39 119.7(4) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C38 C39 C40 121.2(4) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C35 C40 C39 117.9(3) . . ?
C35 C40 C41 121.1(3) . . ?
C39 C40 C41 120.9(3) . . ?
C42 C41 C43 111.2(4) . . ?
C42 C41 C40 111.8(4) . . ?
C43 C41 C40 111.9(4) . . ?
C42 C41 H41 107.2 . . ?
C43 C41 H41 107.2 . . ?
C40 C41 H41 107.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C46 110.8(4) . . ?
C45 C44 C36 111.9(3) . . ?
C46 C44 C36 111.9(3) . . ?
C45 C44 H44 107.3 . . ?
C46 C44 H44 107.3 . . ?
C36 C44 H44 107.3 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N1 Ga1 N3 83.36(13) . . ?
N1 K1 N2 75.7(3) . . ?
N1 K1 N3 75.3(3) . . ?
N2 K1 N3 138.4(4) . . ?
N1 K1 C35 100.4(3) . . ?
N2 K1 C35 152.8(4) . . ?
N3 K1 C35 25.27(13) . . ?
N1 K1 C23 98.9(3) . . ?
N2 K1 C23 24.76(14) . . ?
N3 K1 C23 141.6(3) . . ?
C35 K1 C23 139.1(3) . . ?
N1 K1 C1 20.35(13) . . ?
N2 K1 C1 59.2(2) . . ?
N3 K1 C1 95.6(3) . . ?
C35 K1 C1 120.6(3) . . ?
C23 K1 C1 83.8(2) . . ?
N1 K1 C21 63.1(2) . . ?
N2 K1 C21 17.51(12) . . ?
N3 K1 C21 135.1(3) . . ?
C35 K1 C21 158.5(3) . . ?
C23 K1 C21 41.55(15) . . ?
C1 K1 C21 44.40(14) . . ?
N1 K1 C12 18.03(12) . . ?
N2 K1 C12 93.0(3) . . ?
N3 K1 C12 57.81(19) . . ?
C35 K1 C12 82.7(2) . . ?
C23 K1 C12 115.1(3) . . ?
C1 K1 C12 37.93(12) . . ?
C21 K1 C12 81.1(2) . . ?
N1 K1 C22 60.4(2) . . ?
N2 K1 C22 128.6(3) . . ?
N3 K1 C22 15.06(11) . . ?
C35 K1 C22 40.03(14) . . ?
C23 K1 C22 140.2(3) . . ?
C1 K1 C22 80.6(2) . . ?
C21 K1 C22 121.7(3) . . ?
C12 K1 C22 42.78(13) . . ?
C12 N1 C1 104.8(3) . . ?
C12 N1 Ga1 126.9(2) . . ?
C1 N1 Ga1 124.5(2) . . ?
C12 N1 K1 130.2(3) . . ?
C1 N1 K1 123.4(3) . . ?
C21 N2 C23 119.1(3) . . ?
C21 N2 K1 127.4(3) . . ?
C23 N2 K1 110.2(3) . . ?
C22 N3 C35 116.7(3) . . ?
C22 N3 Ga1 127.1(2) . . ?
C35 N3 Ga1 113.4(2) . . ?
C22 N3 K1 134.7(3) . . ?
C35 N3 K1 107.3(3) . . ?

_refine_diff_density_max         0.918
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.065


# start Validation Reply Form
_vrf_PLAT308_3                   
;
PROBLEM: Single Bonded Metal Atom in Structure  (Unusual)        Ga1 Check
RESPONSE: Due to the long Ga-N distance, the Ga atom is thought to be
 one-coordinate in the checkcif report, but it has a strong interaction with
 the flanking N atoms as shown by DFT calculations. 
;
# end Validation Reply Form
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2087214'
loop_
_audit_author_name
_audit_author_address
'Gengwen Tan'
;Soochow University
China
;
_audit_update_record             
;
2021-06-01 deposited with the CCDC.	2021-08-16 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            'C51 H58 Cr Ga N3 O5'
_chemical_formula_weight         914.72

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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.9201(3)
_cell_length_b                   13.5764(4)
_cell_length_c                   14.9197(4)
_cell_angle_alpha                83.9920(10)
_cell_angle_beta                 66.2460(10)
_cell_angle_gamma                84.9710(10)
_cell_volume                     2379.20(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.44

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.843
_shelx_estimated_absorpt_T_min   0.850
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5449
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   ?
_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            69446
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.043
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9334
_reflns_number_gt                8066
_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)+(0.0464P)²+1.0785P] 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         9334
_refine_ls_number_parameters     590
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0951
_refine_ls_wR_factor_gt          0.0909
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.053
_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
Cr1 Cr 0.91420(3) 0.22210(2) 0.50077(2) 0.02118(9) Uani 1 1 d . . . . .
Ga1 Ga 0.75521(2) 0.26563(2) 0.45708(2) 0.01836(7) Uani 1 1 d . . . . .
N1 N 0.60407(13) 0.22471(12) 0.48660(11) 0.0185(3) Uani 1 1 d . . . . .
N2 N 0.75592(13) 0.36005(12) 0.34066(12) 0.0185(3) Uani 1 1 d . . . . .
N3 N 0.56967(14) 0.16898(14) 0.79386(12) 0.0252(4) Uani 1 1 d . . . . .
O1 O 1.10400(15) 0.15384(15) 0.56396(14) 0.0482(5) Uani 1 1 d . . . . .
O2 O 1.02761(14) 0.10083(16) 0.32407(14) 0.0500(5) Uani 1 1 d . . . . .
O3 O 1.05301(14) 0.39514(14) 0.38030(13) 0.0440(4) Uani 1 1 d . . . . .
O4 O 0.81768(15) 0.35720(14) 0.66926(12) 0.0436(4) Uani 1 1 d . . . . .
O5 O 0.78872(14) 0.03544(12) 0.59658(13) 0.0414(4) Uani 1 1 d . . . . .
C1 C 0.56311(15) 0.23211(14) 0.41250(14) 0.0185(4) Uani 1 1 d . . . . .
C2 C 0.59938(16) 0.29145(15) 0.32365(14) 0.0193(4) Uani 1 1 d . . . . .
C3 C 0.53915(16) 0.29036(15) 0.26326(14) 0.0203(4) Uani 1 1 d . . . . .
H3 H 0.5625 0.3315 0.2037 0.024 Uiso 1 1 calc R U . . .
C4 C 0.44701(16) 0.23181(15) 0.28683(14) 0.0193(4) Uani 1 1 d . . . . .
C5 C 0.41302(16) 0.17300(15) 0.37552(14) 0.0200(4) Uani 1 1 d . . . . .
H5 H 0.3508 0.1319 0.3935 0.024 Uiso 1 1 calc R U . . .
C6 C 0.46893(16) 0.17390(14) 0.43757(14) 0.0190(4) Uani 1 1 d . . . . .
C7 C 0.44632(16) 0.13010(15) 0.53564(14) 0.0189(4) Uani 1 1 d . . . . .
C8 C 0.35683(16) 0.07478(14) 0.60010(14) 0.0201(4) Uani 1 1 d . . . . .
H8 H 0.3038 0.0527 0.5782 0.024 Uiso 1 1 calc R U . . .
C9 C 0.34500(15) 0.05185(15) 0.69674(14) 0.0196(4) Uani 1 1 d . . . . .
C10 C 0.42643(16) 0.08593(15) 0.72444(14) 0.0208(4) Uani 1 1 d . . . . .
H10 H 0.4197 0.0695 0.7900 0.025 Uiso 1 1 calc R U . . .
C11 C 0.51680(15) 0.14247(15) 0.66189(14) 0.0196(4) Uani 1 1 d . . . . .
C12 C 0.52778(15) 0.16378(14) 0.56441(14) 0.0185(4) Uani 1 1 d . . . . .
C13 C 0.38771(16) 0.23366(15) 0.21578(15) 0.0222(4) Uani 1 1 d . . . . .
C14 C 0.3548(2) 0.34063(17) 0.19010(19) 0.0362(6) Uani 1 1 d . . . . .
H14A H 0.3145 0.3409 0.1468 0.054 Uiso 1 1 calc R U . . .
H14B H 0.4233 0.3781 0.1566 0.054 Uiso 1 1 calc R U . . .
H14C H 0.3057 0.3714 0.2504 0.054 Uiso 1 1 calc R U . . .
C15 C 0.46903(18) 0.1867(2) 0.12195(16) 0.0343(5) Uani 1 1 d . . . . .
H15A H 0.4867 0.1171 0.1381 0.051 Uiso 1 1 calc R U . . .
H15B H 0.5390 0.2226 0.0931 0.051 Uiso 1 1 calc R U . . .
H15C H 0.4333 0.1903 0.0748 0.051 Uiso 1 1 calc R U . . .
C16 C 0.28055(18) 0.17522(18) 0.26046(16) 0.0304(5) Uani 1 1 d . . . . .
H16A H 0.2289 0.2028 0.3219 0.046 Uiso 1 1 calc R U . . .
H16B H 0.3005 0.1055 0.2739 0.046 Uiso 1 1 calc R U . . .
H16C H 0.2434 0.1798 0.2143 0.046 Uiso 1 1 calc R U . . .
C17 C 0.24083(16) 0.00181(15) 0.77415(14) 0.0218(4) Uani 1 1 d . . . . .
C18 C 0.16461(19) 0.08087(19) 0.83963(19) 0.0393(6) Uani 1 1 d . . . . .
H18A H 0.2050 0.1082 0.8739 0.059 Uiso 1 1 calc R U . . .
H18B H 0.0957 0.0510 0.8878 0.059 Uiso 1 1 calc R U . . .
H18C H 0.1443 0.1341 0.7991 0.059 Uiso 1 1 calc R U . . .
C19 C 0.27574(19) -0.07935(18) 0.83705(17) 0.0322(5) Uani 1 1 d . . . . .
H19A H 0.3271 -0.1287 0.7948 0.048 Uiso 1 1 calc R U . . .
H19B H 0.2082 -0.1115 0.8849 0.048 Uiso 1 1 calc R U . . .
H19C H 0.3142 -0.0499 0.8717 0.048 Uiso 1 1 calc R U . . .
C20 C 0.17379(18) -0.04614(17) 0.72739(16) 0.0299(5) Uani 1 1 d . . . . .
H20A H 0.1430 0.0054 0.6925 0.045 Uiso 1 1 calc R U . . .
H20B H 0.1115 -0.0816 0.7788 0.045 Uiso 1 1 calc R U . . .
H20C H 0.2239 -0.0929 0.6810 0.045 Uiso 1 1 calc R U . . .
C21 C 0.69000(16) 0.35631(15) 0.29453(14) 0.0208(4) Uani 1 1 d . . . . .
H21 H 0.7032 0.3999 0.2374 0.025 Uiso 1 1 calc R U . . .
C22 C 0.58148(16) 0.18981(15) 0.70580(14) 0.0205(4) Uani 1 1 d . . . . .
H22 H 0.6339 0.2377 0.6666 0.025 Uiso 1 1 calc R U . . .
C23 C 0.84213(16) 0.43280(15) 0.30041(15) 0.0224(4) Uani 1 1 d . . . . .
C24 C 0.93555(17) 0.41701(16) 0.21255(15) 0.0263(5) Uani 1 1 d . . . . .
C25 C 1.0151(2) 0.4899(2) 0.17706(17) 0.0381(6) Uani 1 1 d . . . . .
H25 H 1.0795 0.4818 0.1175 0.046 Uiso 1 1 calc R U . . .
C26 C 1.0023(2) 0.5731(2) 0.22624(19) 0.0461(7) Uani 1 1 d . . . . .
H26 H 1.0576 0.6217 0.2003 0.055 Uiso 1 1 calc R U . . .
C27 C 0.9100(2) 0.58651(19) 0.31296(19) 0.0428(6) Uani 1 1 d . . . . .
H27 H 0.9026 0.6444 0.3462 0.051 Uiso 1 1 calc R U . . .
C28 C 0.82714(19) 0.51660(17) 0.35273(17) 0.0311(5) Uani 1 1 d . . . . .
C29 C 0.7232(2) 0.53350(19) 0.4461(2) 0.0425(6) Uani 1 1 d . . . . .
H29 H 0.6946 0.4668 0.4767 0.051 Uiso 1 1 calc R U . . .
C30 C 0.7470(3) 0.5836(2) 0.5216(2) 0.0635(9) Uani 1 1 d . . . . .
H30A H 0.8087 0.5465 0.5345 0.095 Uiso 1 1 calc R U . . .
H30B H 0.6788 0.5850 0.5826 0.095 Uiso 1 1 calc R U . . .
H30C H 0.7689 0.6516 0.4963 0.095 Uiso 1 1 calc R U . . .
C31 C 0.6299(3) 0.5908(3) 0.4225(3) 0.0878(13) Uani 1 1 d . . . . .
H31A H 0.6550 0.6569 0.3925 0.132 Uiso 1 1 calc R U . . .
H31B H 0.5619 0.5972 0.4831 0.132 Uiso 1 1 calc R U . . .
H31C H 0.6127 0.5552 0.3767 0.132 Uiso 1 1 calc R U . . .
C32 C 0.95303(18) 0.32555(18) 0.15671(16) 0.0310(5) Uani 1 1 d . . . . .
H32 H 0.8981 0.2762 0.2007 0.037 Uiso 1 1 calc R U . . .
C33 C 1.0723(2) 0.2773(2) 0.1293(2) 0.0516(7) Uani 1 1 d . . . . .
H33A H 1.1276 0.3220 0.0817 0.077 Uiso 1 1 calc R U . . .
H33B H 1.0772 0.2147 0.1002 0.077 Uiso 1 1 calc R U . . .
H33C H 1.0884 0.2643 0.1884 0.077 Uiso 1 1 calc R U . . .
C34 C 0.9293(2) 0.3482(2) 0.06435(19) 0.0473(7) Uani 1 1 d . . . . .
H34A H 0.8518 0.3765 0.0821 0.071 Uiso 1 1 calc R U . . .
H34B H 0.9379 0.2868 0.0322 0.071 Uiso 1 1 calc R U . . .
H34C H 0.9829 0.3957 0.0193 0.071 Uiso 1 1 calc R U . . .
C35 C 0.61475(17) 0.23169(16) 0.83893(14) 0.0221(4) Uani 1 1 d . . . . .
C36 C 0.5638(2) 0.32563(18) 0.86177(16) 0.0348(5) Uani 1 1 d D . . . .
C37 C 0.6079(3) 0.38397(18) 0.90878(18) 0.0429(6) Uani 1 1 d . . . . .
H37 H 0.5756 0.4489 0.9238 0.051 Uiso 1 1 calc R U . . .
C38 C 0.6967(2) 0.34950(18) 0.93363(16) 0.0362(6) Uani 1 1 d . . . . .
H38 H 0.7256 0.3904 0.9652 0.043 Uiso 1 1 calc R U . . .
C39 C 0.74359(18) 0.25571(18) 0.91264(15) 0.0303(5) Uani 1 1 d . . . . .
H39 H 0.8047 0.2322 0.9304 0.036 Uiso 1 1 calc R U . . .
C40 C 0.70363(17) 0.19413(17) 0.86597(14) 0.0245(4) Uani 1 1 d . . . . .
C41 C 0.7508(2) 0.0884(2) 0.84732(18) 0.0382(6) Uani 1 1 d . . . . .
H41 H 0.7531 0.0744 0.7821 0.046 Uiso 1 1 calc R U . . .
C42 C 0.6705(3) 0.01669(19) 0.9250(2) 0.0537(8) Uani 1 1 d . . . . .
H42A H 0.7008 -0.0516 0.9127 0.081 Uiso 1 1 calc R U . . .
H42B H 0.5959 0.0247 0.9219 0.081 Uiso 1 1 calc R U . . .
H42C H 0.6633 0.0311 0.9904 0.081 Uiso 1 1 calc R U . . .
C43 C 0.8703(3) 0.0704(3) 0.8436(3) 0.0727(11) Uani 1 1 d . . . . .
H43A H 0.9200 0.1185 0.7951 0.109 Uiso 1 1 calc R U . . .
H43B H 0.8984 0.0031 0.8248 0.109 Uiso 1 1 calc R U . . .
H43C H 0.8696 0.0782 0.9084 0.109 Uiso 1 1 calc R U . . .
C47 C 1.03120(19) 0.17973(17) 0.53982(17) 0.0310(5) Uani 1 1 d . . . . .
C48 C 0.98274(17) 0.14807(19) 0.39002(17) 0.0317(5) Uani 1 1 d . . . . .
C49 C 0.99715(17) 0.33199(18) 0.42469(16) 0.0287(5) Uani 1 1 d . . . . .
C50 C 0.85052(18) 0.30412(17) 0.60789(16) 0.0289(5) Uani 1 1 d . . . . .
C51 C 0.83391(18) 0.10840(17) 0.56450(16) 0.0286(5) Uani 1 1 d . . . . .
C44 C 0.4727(3) 0.3730(3) 0.8281(2) 0.0397(9) Uani 0.662(4) 1 d D U P A 2
H44A H 0.4360 0.3188 0.8130 0.048 Uiso 0.662(4) 1 calc R U P A 2
C45 C 0.3823(4) 0.4277(4) 0.9116(3) 0.0472(11) Uani 0.662(4) 1 d D U P A 2
H45A H 0.3238 0.4581 0.8900 0.071 Uiso 0.662(4) 1 calc R U P A 2
H45B H 0.3480 0.3806 0.9686 0.071 Uiso 0.662(4) 1 calc R U P A 2
H45C H 0.4171 0.4793 0.9296 0.071 Uiso 0.662(4) 1 calc R U P A 2
C46 C 0.5247(4) 0.4411(3) 0.7347(3) 0.0427(10) Uani 0.662(4) 1 d D U P A 2
H46A H 0.4648 0.4707 0.7145 0.064 Uiso 0.662(4) 1 calc R U P A 2
H46B H 0.5632 0.4937 0.7474 0.064 Uiso 0.662(4) 1 calc R U P A 2
H46C H 0.5794 0.4025 0.6824 0.064 Uiso 0.662(4) 1 calc R U P A 2
C44A C 0.4448(4) 0.3403(5) 0.8563(6) 0.0419(13) Uani 0.338(4) 1 d D U P A 1
H44B H 0.4608 0.3316 0.7862 0.050 Uiso 0.338(4) 1 calc R U P A 1
C45A C 0.3488(5) 0.2701(5) 0.9153(5) 0.0369(15) Uani 0.338(4) 1 d D U P A 1
H45D H 0.3787 0.2012 0.9084 0.055 Uiso 0.338(4) 1 calc R U P A 1
H45E H 0.3177 0.2836 0.9848 0.055 Uiso 0.338(4) 1 calc R U P A 1
H45F H 0.2889 0.2809 0.8904 0.055 Uiso 0.338(4) 1 calc R U P A 1
C46A C 0.3869(10) 0.4442(6) 0.8735(7) 0.0467(17) Uani 0.338(4) 1 d D U P A 1
H46D H 0.4426 0.4942 0.8381 0.070 Uiso 0.338(4) 1 calc R U P A 1
H46E H 0.3262 0.4511 0.8495 0.070 Uiso 0.338(4) 1 calc R U P A 1
H46F H 0.3550 0.4538 0.9439 0.070 Uiso 0.338(4) 1 calc R U P A 1


_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
Cr1 C47 1.855(2) . ?
Cr1 C48 1.881(2) . ?
Cr1 C51 1.882(2) . ?
Cr1 C49 1.900(2) . ?
Cr1 C50 1.904(2) . ?
Cr1 Ga1 2.4039(4) . ?
Ga1 N1 1.9396(15) . ?
Ga1 N2 2.0453(16) . ?
N1 C1 1.397(2) . ?
N1 C12 1.423(2) . ?
N2 C21 1.299(2) . ?
N2 C23 1.451(2) . ?
N3 C22 1.264(3) . ?
N3 C35 1.428(3) . ?
O1 C47 1.152(3) . ?
O2 C48 1.150(3) . ?
O3 C49 1.140(3) . ?
O4 C50 1.144(3) . ?
O5 C51 1.152(3) . ?
C1 C2 1.403(3) . ?
C1 C6 1.409(3) . ?
C2 C3 1.410(3) . ?
C2 C21 1.423(3) . ?
C3 C4 1.394(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(3) . ?
C4 C13 1.535(3) . ?
C5 C6 1.386(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.444(3) . ?
C7 C8 1.390(3) . ?
C7 C12 1.411(3) . ?
C8 C9 1.391(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.403(3) . ?
C9 C17 1.533(3) . ?
C10 C11 1.397(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.404(3) . ?
C11 C22 1.471(3) . ?
C13 C16 1.526(3) . ?
C13 C14 1.531(3) . ?
C13 C15 1.535(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 C18 1.528(3) . ?
C17 C19 1.528(3) . ?
C17 C20 1.530(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 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.400(3) . ?
C23 C28 1.402(3) . ?
C24 C25 1.394(3) . ?
C24 C32 1.518(3) . ?
C25 C26 1.373(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.378(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.395(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.518(3) . ?
C29 C31 1.516(4) . ?
C29 C30 1.517(4) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.524(3) . ?
C32 C33 1.531(3) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.392(3) . ?
C35 C40 1.403(3) . ?
C36 C37 1.400(4) . ?
C36 C44 1.526(4) . ?
C36 C44A 1.567(5) . ?
C37 C38 1.373(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.372(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.392(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.517(3) . ?
C41 C43 1.522(3) . ?
C41 C42 1.530(4) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.527(4) . ?
C44 C45 1.528(4) . ?
C44 H44A 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C44A C46A 1.534(5) . ?
C44A C45A 1.541(5) . ?
C44A H44B 1.0000 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 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
C47 Cr1 C48 89.73(10) . . ?
C47 Cr1 C51 91.55(10) . . ?
C48 Cr1 C51 86.28(10) . . ?
C47 Cr1 C49 90.59(9) . . ?
C48 Cr1 C49 88.56(10) . . ?
C51 Cr1 C49 174.41(9) . . ?
C47 Cr1 C50 90.20(10) . . ?
C48 Cr1 C50 176.25(10) . . ?
C51 Cr1 C50 97.47(9) . . ?
C49 Cr1 C50 87.69(10) . . ?
C47 Cr1 Ga1 175.55(7) . . ?
C48 Cr1 Ga1 90.11(7) . . ?
C51 Cr1 Ga1 84.00(7) . . ?
C49 Cr1 Ga1 93.86(6) . . ?
C50 Cr1 Ga1 90.26(7) . . ?
N1 Ga1 N2 92.70(6) . . ?
N1 Ga1 Cr1 140.69(5) . . ?
N2 Ga1 Cr1 125.87(4) . . ?
C1 N1 C12 105.05(15) . . ?
C1 N1 Ga1 119.74(12) . . ?
C12 N1 Ga1 133.28(13) . . ?
C21 N2 C23 116.28(16) . . ?
C21 N2 Ga1 125.33(13) . . ?
C23 N2 Ga1 118.21(12) . . ?
C22 N3 C35 119.63(18) . . ?
N1 C1 C2 128.96(17) . . ?
N1 C1 C6 111.92(17) . . ?
C2 C1 C6 119.03(17) . . ?
C1 C2 C3 118.18(17) . . ?
C1 C2 C21 122.97(18) . . ?
C3 C2 C21 118.76(18) . . ?
C4 C3 C2 123.11(18) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C3 C4 C5 117.53(17) . . ?
C3 C4 C13 119.67(17) . . ?
C5 C4 C13 122.80(17) . . ?
C6 C5 C4 120.81(17) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 121.31(18) . . ?
C5 C6 C7 132.79(18) . . ?
C1 C6 C7 105.71(16) . . ?
C8 C7 C12 122.14(18) . . ?
C8 C7 C6 130.45(17) . . ?
C12 C7 C6 106.99(16) . . ?
C7 C8 C9 119.89(18) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C10 117.39(18) . . ?
C8 C9 C17 122.16(17) . . ?
C10 C9 C17 120.09(17) . . ?
C11 C10 C9 124.24(18) . . ?
C11 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
C10 C11 C12 117.36(17) . . ?
C10 C11 C22 117.95(17) . . ?
C12 C11 C22 123.80(18) . . ?
C11 C12 C7 118.95(17) . . ?
C11 C12 N1 130.53(17) . . ?
C7 C12 N1 110.20(17) . . ?
C16 C13 C14 108.31(18) . . ?
C16 C13 C15 108.48(18) . . ?
C14 C13 C15 109.62(19) . . ?
C16 C13 C4 111.53(16) . . ?
C14 C13 C4 110.08(17) . . ?
C15 C13 C4 108.78(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 . . ?
C18 C17 C19 109.37(19) . . ?
C18 C17 C20 109.01(18) . . ?
C19 C17 C20 107.61(17) . . ?
C18 C17 C9 108.13(17) . . ?
C19 C17 C9 110.74(16) . . ?
C20 C17 C9 111.94(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 . . ?
N2 C21 C2 124.61(18) . . ?
N2 C21 H21 117.7 . . ?
C2 C21 H21 117.7 . . ?
N3 C22 C11 122.29(18) . . ?
N3 C22 H22 118.9 . . ?
C11 C22 H22 118.9 . . ?
C24 C23 C28 122.98(19) . . ?
C24 C23 N2 119.52(18) . . ?
C28 C23 N2 117.50(18) . . ?
C25 C24 C23 116.9(2) . . ?
C25 C24 C32 120.0(2) . . ?
C23 C24 C32 123.09(18) . . ?
C26 C25 C24 121.5(2) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C27 120.5(2) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 121.1(2) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C23 117.0(2) . . ?
C27 C28 C29 121.0(2) . . ?
C23 C28 C29 121.90(19) . . ?
C31 C29 C30 110.7(2) . . ?
C31 C29 C28 110.6(3) . . ?
C30 C29 C28 113.8(2) . . ?
C31 C29 H29 107.2 . . ?
C30 C29 H29 107.2 . . ?
C28 C29 H29 107.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C32 C34 112.0(2) . . ?
C24 C32 C33 112.2(2) . . ?
C34 C32 C33 109.4(2) . . ?
C24 C32 H32 107.7 . . ?
C34 C32 H32 107.7 . . ?
C33 C32 H32 107.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 121.61(19) . . ?
C36 C35 N3 119.20(19) . . ?
C40 C35 N3 119.00(18) . . ?
C35 C36 C37 117.7(2) . . ?
C35 C36 C44 123.8(2) . . ?
C37 C36 C44 118.1(3) . . ?
C35 C36 C44A 113.2(3) . . ?
C37 C36 C44A 126.9(3) . . ?
C38 C37 C36 121.5(2) . . ?
C38 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C39 C38 C37 119.7(2) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 121.5(2) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
C39 C40 C35 117.9(2) . . ?
C39 C40 C41 121.9(2) . . ?
C35 C40 C41 120.22(18) . . ?
C40 C41 C43 113.7(2) . . ?
C40 C41 C42 109.55(19) . . ?
C43 C41 C42 110.6(3) . . ?
C40 C41 H41 107.6 . . ?
C43 C41 H41 107.6 . . ?
C42 C41 H41 107.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O1 C47 Cr1 179.7(2) . . ?
O2 C48 Cr1 177.1(2) . . ?
O3 C49 Cr1 175.37(19) . . ?
O4 C50 Cr1 175.75(19) . . ?
O5 C51 Cr1 174.6(2) . . ?
C36 C44 C46 110.8(3) . . ?
C36 C44 C45 109.5(3) . . ?
C46 C44 C45 112.2(4) . . ?
C36 C44 H44A 108.1 . . ?
C46 C44 H44A 108.1 . . ?
C45 C44 H44A 108.1 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C46A C44A C45A 104.0(7) . . ?
C46A C44A C36 116.3(6) . . ?
C45A C44A C36 121.9(5) . . ?
C46A C44A H44B 104.2 . . ?
C45A C44A H44B 104.2 . . ?
C36 C44A H44B 104.2 . . ?
C44A C45A H45D 109.5 . . ?
C44A C45A H45E 109.5 . . ?
H45D C45A H45E 109.5 . . ?
C44A C45A H45F 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C44A C46A H46D 109.5 . . ?
C44A C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
C44A C46A H46F 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?

_refine_diff_density_max         0.563
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.057



####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2087215'
loop_
_audit_author_name
_audit_author_address
'Gengwen Tan'
;Soochow University
China
;
_audit_update_record             
;
2021-06-01 deposited with the CCDC.	2021-08-16 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            'C48 H64 Al N3'
_chemical_formula_weight         710.00

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'
Al Al 0.0645 0.0514 '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'

_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                   12.4884(7)
_cell_length_b                   14.4969(7)
_cell_length_c                   23.4665(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.594(2)
_cell_angle_gamma                90
_cell_volume                     4189.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8487
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.05

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5720
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_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            42054
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.170
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8219
_reflns_number_gt                6107
_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)+(0.0581P)²+1.4522P] 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         8219
_refine_ls_number_parameters     509
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1422
_refine_ls_wR_factor_gt          0.1299
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.108
_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
Al1 Al 0.66847(5) 0.31889(4) 0.36725(3) 0.02144(16) Uani 1 1 d . . . . .
C1 C 0.49166(15) 0.25053(12) 0.42485(8) 0.0159(4) Uani 1 1 d . . . . .
C2 C 0.55738(15) 0.21834(13) 0.47526(8) 0.0177(4) Uani 1 1 d . . . . .
C3 C 0.50953(16) 0.16401(12) 0.51354(8) 0.0184(4) Uani 1 1 d . . . . .
H3 H 0.5544 0.1413 0.5473 0.022 Uiso 1 1 calc R U . . .
C4 C 0.39944(16) 0.14149(13) 0.50465(8) 0.0187(4) Uani 1 1 d . . . . .
C5 C 0.33419(16) 0.17981(13) 0.45631(8) 0.0190(4) Uani 1 1 d . . . . .
H5 H 0.2582 0.1685 0.4500 0.023 Uiso 1 1 calc R U . . .
C6 C 0.37851(15) 0.23417(13) 0.41734(8) 0.0181(4) Uani 1 1 d . . . . .
C7 C 0.33255(16) 0.28396(13) 0.36598(8) 0.0186(4) Uani 1 1 d . . . . .
C8 C 0.22642(16) 0.30037(13) 0.33845(8) 0.0216(4) Uani 1 1 d . . . . .
H8 H 0.1674 0.2762 0.3546 0.026 Uiso 1 1 calc R U . . .
C9 C 0.20571(16) 0.35185(14) 0.28752(8) 0.0225(4) Uani 1 1 d . . . . .
C10 C 0.29627(16) 0.38152(13) 0.26421(8) 0.0222(4) Uani 1 1 d . . . . .
H10 H 0.2839 0.4143 0.2287 0.027 Uiso 1 1 calc R U . . .
C11 C 0.40398(16) 0.36552(13) 0.29042(8) 0.0189(4) Uani 1 1 d . . . . .
C12 C 0.42241(15) 0.32108(13) 0.34389(8) 0.0178(4) Uani 1 1 d . . . . .
C13 C 0.34917(16) 0.08398(14) 0.54819(8) 0.0222(4) Uani 1 1 d . . . . .
C14 C 0.43519(18) 0.03037(15) 0.58946(9) 0.0281(5) Uani 1 1 d . . . . .
H14A H 0.4769 -0.0087 0.5670 0.042 Uiso 1 1 calc R U . . .
H14B H 0.3995 -0.0084 0.6149 0.042 Uiso 1 1 calc R U . . .
H14C H 0.4842 0.0739 0.6128 0.042 Uiso 1 1 calc R U . . .
C15 C 0.28849(18) 0.14888(16) 0.58327(9) 0.0331(5) Uani 1 1 d . . . . .
H15A H 0.3399 0.1928 0.6046 0.050 Uiso 1 1 calc R U . . .
H15B H 0.2541 0.1128 0.6106 0.050 Uiso 1 1 calc R U . . .
H15C H 0.2327 0.1826 0.5571 0.050 Uiso 1 1 calc R U . . .
C16 C 0.26831(18) 0.01367(15) 0.51604(9) 0.0321(5) Uani 1 1 d . . . . .
H16A H 0.2086 0.0466 0.4920 0.048 Uiso 1 1 calc R U . . .
H16B H 0.2393 -0.0249 0.5442 0.048 Uiso 1 1 calc R U . . .
H16C H 0.3056 -0.0254 0.4914 0.048 Uiso 1 1 calc R U . . .
C17 C 0.08946(16) 0.37207(13) 0.25711(8) 0.0283(5) Uani 1 1 d D U . . .
C18 C 0.0886(4) 0.4340(3) 0.20340(18) 0.0542(14) Uani 0.5 1 d D U P A 1
H18A H 0.1280 0.4913 0.2149 0.081 Uiso 0.5 1 calc R U P A 1
H18B H 0.1238 0.4015 0.1749 0.081 Uiso 0.5 1 calc R U P A 1
H18C H 0.0134 0.4486 0.1864 0.081 Uiso 0.5 1 calc R U P A 1
C19 C 0.0293(4) 0.2844(3) 0.2398(3) 0.0711(17) Uani 0.5 1 d D U P A 1
H19A H 0.0669 0.2501 0.2130 0.107 Uiso 0.5 1 calc R U P A 1
H19B H 0.0263 0.2469 0.2742 0.107 Uiso 0.5 1 calc R U P A 1
H19C H -0.0447 0.2990 0.2207 0.107 Uiso 0.5 1 calc R U P A 1
C20 C 0.0320(4) 0.4272(3) 0.29905(19) 0.0583(14) Uani 0.5 1 d D U P A 1
H20A H 0.0723 0.4843 0.3100 0.087 Uiso 0.5 1 calc R U P A 1
H20B H -0.0419 0.4423 0.2802 0.087 Uiso 0.5 1 calc R U P A 1
H20C H 0.0291 0.3902 0.3337 0.087 Uiso 0.5 1 calc R U P A 1
C20A C 0.0027(3) 0.3334(3) 0.29092(15) 0.0282(9) Uani 0.5 1 d D U P A 2
H20D H 0.0132 0.2668 0.2964 0.042 Uiso 0.5 1 calc R U P A 2
H20E H 0.0100 0.3638 0.3287 0.042 Uiso 0.5 1 calc R U P A 2
H20F H -0.0699 0.3453 0.2690 0.042 Uiso 0.5 1 calc R U P A 2
C19A C 0.0704(3) 0.3233(3) 0.19802(14) 0.0350(11) Uani 0.5 1 d D . P A 2
H19D H 0.0820 0.2569 0.2036 0.053 Uiso 0.5 1 calc R U P A 2
H19E H -0.0043 0.3345 0.1787 0.053 Uiso 0.5 1 calc R U P A 2
H19F H 0.1212 0.3476 0.1741 0.053 Uiso 0.5 1 calc R U P A 2
C18A C 0.0718(4) 0.4743(2) 0.2492(2) 0.0409(12) Uani 0.5 1 d D . P A 2
H18D H -0.0027 0.4858 0.2298 0.061 Uiso 0.5 1 calc R U P A 2
H18E H 0.0836 0.5046 0.2871 0.061 Uiso 0.5 1 calc R U P A 2
H18F H 0.1230 0.4990 0.2257 0.061 Uiso 0.5 1 calc R U P A 2
C21 C 0.66511(15) 0.25394(13) 0.49414(8) 0.0193(4) Uani 1 1 d . . . . .
H21 H 0.7015 0.2367 0.5314 0.023 Uiso 1 1 calc R U . . .
C22 C 0.48964(16) 0.38635(13) 0.25804(8) 0.0202(4) Uani 1 1 d . . . . .
H22 H 0.4700 0.4180 0.2224 0.024 Uiso 1 1 calc R U . . .
C23 C 0.81026(16) 0.35135(13) 0.49727(8) 0.0209(4) Uani 1 1 d . . . . .
C24 C 0.90902(16) 0.30386(14) 0.51058(9) 0.0238(5) Uani 1 1 d . . . . .
C25 C 0.99439(18) 0.34795(16) 0.54624(10) 0.0350(5) Uani 1 1 d . . . . .
H25 H 1.0621 0.3171 0.5559 0.042 Uiso 1 1 calc R U . . .
C26 C 0.9829(2) 0.43473(17) 0.56766(11) 0.0409(6) Uani 1 1 d . . . . .
H26 H 1.0415 0.4628 0.5926 0.049 Uiso 1 1 calc R U . . .
C27 C 0.88522(19) 0.48137(16) 0.55271(10) 0.0371(6) Uani 1 1 d . . . . .
H27 H 0.8783 0.5420 0.5670 0.045 Uiso 1 1 calc R U . . .
C28 C 0.79743(17) 0.44142(14) 0.51728(9) 0.0254(5) Uani 1 1 d . . . . .
C29 C 0.92663(17) 0.20844(15) 0.48718(9) 0.0276(5) Uani 1 1 d . . . . .
H29 H 0.8554 0.1867 0.4654 0.033 Uiso 1 1 calc R U . . .
C30 C 1.0069(2) 0.21195(19) 0.44479(11) 0.0439(6) Uani 1 1 d . . . . .
H30A H 0.9805 0.2554 0.4136 0.066 Uiso 1 1 calc R U . . .
H30B H 1.0136 0.1504 0.4285 0.066 Uiso 1 1 calc R U . . .
H30C H 1.0779 0.2323 0.4651 0.066 Uiso 1 1 calc R U . . .
C31 C 0.9628(2) 0.13936(16) 0.53563(10) 0.0377(6) Uani 1 1 d . . . . .
H31A H 1.0333 0.1582 0.5574 0.057 Uiso 1 1 calc R U . . .
H31B H 0.9693 0.0780 0.5190 0.057 Uiso 1 1 calc R U . . .
H31C H 0.9090 0.1375 0.5616 0.057 Uiso 1 1 calc R U . . .
C32 C 0.68996(18) 0.49316(14) 0.50324(9) 0.0291(5) Uani 1 1 d . . . . .
H32 H 0.6442 0.4612 0.4700 0.035 Uiso 1 1 calc R U . . .
C33 C 0.6293(2) 0.48972(17) 0.55494(10) 0.0374(6) Uani 1 1 d . . . . .
H33A H 0.6131 0.4254 0.5632 0.056 Uiso 1 1 calc R U . . .
H33B H 0.5613 0.5245 0.5458 0.056 Uiso 1 1 calc R U . . .
H33C H 0.6747 0.5170 0.5888 0.056 Uiso 1 1 calc R U . . .
C34 C 0.7049(2) 0.59334(15) 0.48559(11) 0.0381(6) Uani 1 1 d . . . . .
H34A H 0.7447 0.6274 0.5185 0.057 Uiso 1 1 calc R U . . .
H34B H 0.6336 0.6219 0.4734 0.057 Uiso 1 1 calc R U . . .
H34C H 0.7460 0.5949 0.4535 0.057 Uiso 1 1 calc R U . . .
C35 C 0.65792(16) 0.39332(13) 0.23168(8) 0.0197(4) Uani 1 1 d . . . . .
C36 C 0.68127(16) 0.48741(13) 0.22535(8) 0.0218(4) Uani 1 1 d . . . . .
C37 C 0.74267(17) 0.51138(15) 0.18314(9) 0.0264(5) Uani 1 1 d . . . . .
H37 H 0.7593 0.5745 0.1779 0.032 Uiso 1 1 calc R U . . .
C38 C 0.77985(17) 0.44549(15) 0.14874(9) 0.0273(5) Uani 1 1 d . . . . .
H38 H 0.8219 0.4633 0.1204 0.033 Uiso 1 1 calc R U . . .
C39 C 0.75603(17) 0.35401(15) 0.15558(8) 0.0253(5) Uani 1 1 d . . . . .
H39 H 0.7823 0.3093 0.1317 0.030 Uiso 1 1 calc R U . . .
C40 C 0.69433(16) 0.32527(14) 0.19662(8) 0.0214(4) Uani 1 1 d . . . . .
C41 C 0.66056(17) 0.22535(13) 0.19994(9) 0.0247(5) Uani 1 1 d . . . . .
H41 H 0.6418 0.2152 0.2392 0.030 Uiso 1 1 calc R U . . .
C42 C 0.7504(2) 0.15685(15) 0.19248(11) 0.0366(6) Uani 1 1 d . . . . .
H42A H 0.7669 0.1619 0.1532 0.055 Uiso 1 1 calc R U . . .
H42B H 0.7260 0.0940 0.1989 0.055 Uiso 1 1 calc R U . . .
H42C H 0.8157 0.1708 0.2205 0.055 Uiso 1 1 calc R U . . .
C43 C 0.55797(19) 0.20692(15) 0.15586(9) 0.0323(5) Uani 1 1 d . . . . .
H43A H 0.4996 0.2477 0.1637 0.048 Uiso 1 1 calc R U . . .
H43B H 0.5358 0.1425 0.1588 0.048 Uiso 1 1 calc R U . . .
H43C H 0.5729 0.2188 0.1168 0.048 Uiso 1 1 calc R U . . .
C44 C 0.63934(17) 0.56357(13) 0.26020(9) 0.0266(5) Uani 1 1 d . . . . .
H44 H 0.6114 0.5346 0.2935 0.032 Uiso 1 1 calc R U . . .
C45 C 0.72832(19) 0.63273(15) 0.28433(10) 0.0341(5) Uani 1 1 d . . . . .
H45A H 0.7914 0.5994 0.3050 0.051 Uiso 1 1 calc R U . . .
H45B H 0.7006 0.6750 0.3110 0.051 Uiso 1 1 calc R U . . .
H45C H 0.7499 0.6679 0.2524 0.051 Uiso 1 1 calc R U . . .
C46 C 0.54447(18) 0.61351(15) 0.22250(10) 0.0325(5) Uani 1 1 d . . . . .
H46A H 0.5654 0.6302 0.1854 0.049 Uiso 1 1 calc R U . . .
H46B H 0.5264 0.6695 0.2423 0.049 Uiso 1 1 calc R U . . .
H46C H 0.4811 0.5727 0.2157 0.049 Uiso 1 1 calc R U . . .
C47 C 0.72826(18) 0.19749(15) 0.35064(9) 0.0292(5) Uani 1 1 d . . . . .
H47A H 0.7521 0.1645 0.3870 0.044 Uiso 1 1 calc R U . . .
H47B H 0.7902 0.2063 0.3305 0.044 Uiso 1 1 calc R U . . .
H47C H 0.6721 0.1614 0.3262 0.044 Uiso 1 1 calc R U . . .
C48 C 0.76367(19) 0.42643(15) 0.36885(9) 0.0317(5) Uani 1 1 d . . . . .
H48A H 0.7257 0.4813 0.3795 0.048 Uiso 1 1 calc R U . . .
H48B H 0.7835 0.4353 0.3306 0.048 Uiso 1 1 calc R U . . .
H48C H 0.8295 0.4164 0.3973 0.048 Uiso 1 1 calc R U . . .
N1 N 0.52042(12) 0.30259(10) 0.37982(6) 0.0169(3) Uani 1 1 d . . . . .
N2 N 0.71525(13) 0.30758(10) 0.46370(7) 0.0183(4) Uani 1 1 d . . . . .
N3 N 0.59054(13) 0.36539(10) 0.27359(7) 0.0192(4) Uani 1 1 d . . . . .


_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
Al1 N1 1.9348(17) . ?
Al1 C48 1.957(2) . ?
Al1 C47 1.976(2) . ?
Al1 N2 2.2474(17) . ?
Al1 N3 2.3492(17) . ?
C1 N1 1.394(2) . ?
C1 C2 1.402(3) . ?
C1 C6 1.415(3) . ?
C2 C3 1.401(3) . ?
C2 C21 1.440(3) . ?
C3 C4 1.395(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(3) . ?
C4 C13 1.532(3) . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.440(3) . ?
C7 C8 1.395(3) . ?
C7 C12 1.418(3) . ?
C8 C9 1.396(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.403(3) . ?
C9 C17 1.535(3) . ?
C10 C11 1.402(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(3) . ?
C11 C22 1.444(3) . ?
C12 N1 1.392(2) . ?
C13 C15 1.531(3) . ?
C13 C14 1.533(3) . ?
C13 C16 1.541(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 C19 1.497(3) . ?
C17 C18A 1.505(3) . ?
C17 C20 1.535(3) . ?
C17 C19A 1.539(3) . ?
C17 C18 1.546(3) . ?
C17 C20A 1.550(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 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C21 N2 1.287(2) . ?
C21 H21 0.9500 . ?
C22 N3 1.288(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.402(3) . ?
C23 C28 1.406(3) . ?
C23 N2 1.456(2) . ?
C24 C25 1.396(3) . ?
C24 C29 1.518(3) . ?
C25 C26 1.371(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(3) . ?
C27 H27 0.9500 . ?
C28 C32 1.525(3) . ?
C29 C30 1.526(3) . ?
C29 C31 1.526(3) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.530(3) . ?
C32 C33 1.535(3) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.408(3) . ?
C35 C36 1.408(3) . ?
C35 N3 1.454(2) . ?
C36 C37 1.394(3) . ?
C36 C44 1.518(3) . ?
C37 C38 1.380(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.374(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.394(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.514(3) . ?
C41 C42 1.530(3) . ?
C41 C43 1.530(3) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.533(3) . ?
C44 C46 1.537(3) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 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
N1 Al1 C48 133.41(9) . . ?
N1 Al1 C47 108.87(8) . . ?
C48 Al1 C47 117.71(10) . . ?
N1 Al1 N2 86.11(6) . . ?
C48 Al1 N2 89.06(8) . . ?
C47 Al1 N2 95.19(8) . . ?
N1 Al1 N3 85.42(6) . . ?
C48 Al1 N3 86.85(7) . . ?
C47 Al1 N3 100.50(8) . . ?
N2 Al1 N3 163.90(6) . . ?
N1 C1 C2 129.14(17) . . ?
N1 C1 C6 112.00(16) . . ?
C2 C1 C6 118.77(16) . . ?
C3 C2 C1 118.40(17) . . ?
C3 C2 C21 118.72(17) . . ?
C1 C2 C21 121.71(17) . . ?
C4 C3 C2 123.42(17) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
C3 C4 C5 117.10(17) . . ?
C3 C4 C13 122.07(17) . . ?
C5 C4 C13 120.64(17) . . ?
C6 C5 C4 121.16(18) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C1 120.80(17) . . ?
C5 C6 C7 133.48(18) . . ?
C1 C6 C7 105.72(16) . . ?
C8 C7 C12 120.98(18) . . ?
C8 C7 C6 133.54(18) . . ?
C12 C7 C6 105.48(16) . . ?
C7 C8 C9 120.92(18) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C10 116.81(18) . . ?
C8 C9 C17 121.72(18) . . ?
C10 C9 C17 121.43(17) . . ?
C11 C10 C9 123.71(18) . . ?
C11 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
C12 C11 C10 118.25(17) . . ?
C12 C11 C22 122.99(18) . . ?
C10 C11 C22 118.39(17) . . ?
N1 C12 C11 129.08(18) . . ?
N1 C12 C7 112.03(16) . . ?
C11 C12 C7 118.82(17) . . ?
C15 C13 C4 108.58(16) . . ?
C15 C13 C14 109.23(17) . . ?
C4 C13 C14 112.05(16) . . ?
C15 C13 C16 109.09(17) . . ?
C4 C13 C16 109.96(16) . . ?
C14 C13 C16 107.88(17) . . ?
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 . . ?
C19 C17 C20 110.4(3) . . ?
C19 C17 C9 110.9(3) . . ?
C18A C17 C9 110.7(2) . . ?
C20 C17 C9 107.9(2) . . ?
C18A C17 C19A 110.1(2) . . ?
C9 C17 C19A 108.9(2) . . ?
C19 C17 C18 109.6(2) . . ?
C20 C17 C18 106.2(2) . . ?
C9 C17 C18 111.6(2) . . ?
C18A C17 C20A 108.5(2) . . ?
C9 C17 C20A 112.4(2) . . ?
C19A C17 C20A 106.2(2) . . ?
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 C20A H20D 109.5 . . ?
C17 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
N2 C21 C2 124.19(17) . . ?
N2 C21 H21 117.9 . . ?
C2 C21 H21 117.9 . . ?
N3 C22 C11 125.24(17) . . ?
N3 C22 H22 117.4 . . ?
C11 C22 H22 117.4 . . ?
C24 C23 C28 121.79(18) . . ?
C24 C23 N2 120.94(17) . . ?
C28 C23 N2 117.23(18) . . ?
C25 C24 C23 117.7(2) . . ?
C25 C24 C29 119.47(19) . . ?
C23 C24 C29 122.83(18) . . ?
C26 C25 C24 121.6(2) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 119.7(2) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 121.4(2) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C23 117.7(2) . . ?
C27 C28 C32 120.22(19) . . ?
C23 C28 C32 122.00(18) . . ?
C24 C29 C30 110.86(19) . . ?
C24 C29 C31 111.79(18) . . ?
C30 C29 C31 111.28(19) . . ?
C24 C29 H29 107.6 . . ?
C30 C29 H29 107.6 . . ?
C31 C29 H29 107.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 C34 112.49(18) . . ?
C28 C32 C33 110.25(18) . . ?
C34 C32 C33 110.10(18) . . ?
C28 C32 H32 107.9 . . ?
C34 C32 H32 107.9 . . ?
C33 C32 H32 107.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 121.64(18) . . ?
C40 C35 N3 118.67(17) . . ?
C36 C35 N3 119.63(17) . . ?
C37 C36 C35 117.69(18) . . ?
C37 C36 C44 118.77(18) . . ?
C35 C36 C44 123.49(17) . . ?
C38 C37 C36 121.44(19) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C39 C38 C37 119.95(19) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 121.63(19) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
C39 C40 C35 117.65(18) . . ?
C39 C40 C41 120.82(18) . . ?
C35 C40 C41 121.36(17) . . ?
C40 C41 C42 113.54(18) . . ?
C40 C41 C43 109.95(17) . . ?
C42 C41 C43 110.88(18) . . ?
C40 C41 H41 107.4 . . ?
C42 C41 H41 107.4 . . ?
C43 C41 H41 107.4 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C36 C44 C45 112.38(18) . . ?
C36 C44 C46 109.55(17) . . ?
C45 C44 C46 110.27(17) . . ?
C36 C44 H44 108.2 . . ?
C45 C44 H44 108.2 . . ?
C46 C44 H44 108.2 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Al1 C47 H47A 109.5 . . ?
Al1 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Al1 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Al1 C48 H48A 109.5 . . ?
Al1 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Al1 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C12 N1 C1 104.59(15) . . ?
C12 N1 Al1 130.58(13) . . ?
C1 N1 Al1 123.73(12) . . ?
C21 N2 C23 113.03(16) . . ?
C21 N2 Al1 122.29(13) . . ?
C23 N2 Al1 124.39(12) . . ?
C22 N3 C35 113.05(15) . . ?
C22 N3 Al1 124.47(13) . . ?
C35 N3 Al1 121.09(12) . . ?

_refine_diff_density_max         0.356
_refine_diff_density_min         -0.316
_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_4
_database_code_depnum_ccdc_archive 'CCDC 2087213'
loop_
_audit_author_name
_audit_author_address
'Gengwen Tan'
;Soochow University
China
;
_audit_update_record             
;
2021-06-01 deposited with the CCDC.	2021-08-16 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 H116 Ga2 N6 Se2'
_chemical_formula_weight         1603.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   46.899(2)
_cell_length_b                   15.2306(8)
_cell_length_c                   33.5912(17)
_cell_angle_alpha                90
_cell_angle_beta                 124.4080(10)
_cell_angle_gamma                90
_cell_volume                     19796.0(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9849
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.41

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_F_000             6720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.320
_shelx_estimated_absorpt_T_min   0.725
_shelx_estimated_absorpt_T_max   0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6072
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_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            363906
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_av_R_equivalents  0.1128
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.954
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_full        25.242
_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             22673
_reflns_number_gt                16811
_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)+(0.0655P)²+44.7116P] 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         22673
_refine_ls_number_parameters     987
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1302
_refine_ls_wR_factor_gt          0.1144
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.017
_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
C1 C 0.44310(7) 0.67315(19) 0.52792(10) 0.0253(6) Uani 1 1 d . . . . .
C2 C 0.45971(7) 0.59693(18) 0.55466(10) 0.0234(6) Uani 1 1 d . . . . .
C3 C 0.49264(7) 0.57729(18) 0.56478(10) 0.0248(6) Uani 1 1 d . . . . .
H3 H 0.5042 0.5261 0.5830 0.030 Uiso 1 1 calc R U . . .
C4 C 0.50881(7) 0.62997(19) 0.54918(11) 0.0255(6) Uani 1 1 d . . . . .
C5 C 0.49228(7) 0.70807(19) 0.52518(11) 0.0277(6) Uani 1 1 d . . . . .
H5 H 0.5034 0.7467 0.5158 0.033 Uiso 1 1 calc R U . . .
C6 C 0.46007(7) 0.73036(18) 0.51477(11) 0.0268(6) Uani 1 1 d . . . . .
C7 C 0.43825(7) 0.80681(19) 0.49452(11) 0.0278(6) Uani 1 1 d . . . . .
C8 C 0.44321(7) 0.8881(2) 0.48068(12) 0.0319(7) Uani 1 1 d . . . . .
H8 H 0.4629 0.8976 0.4797 0.038 Uiso 1 1 calc R U . . .
C9 C 0.41956(8) 0.95629(19) 0.46810(12) 0.0322(7) Uani 1 1 d . . . . .
C10 C 0.39164(7) 0.93956(19) 0.47133(11) 0.0309(7) Uani 1 1 d . . . . .
H10 H 0.3755 0.9855 0.4630 0.037 Uiso 1 1 calc R U . . .
C11 C 0.38607(7) 0.85940(19) 0.48603(11) 0.0273(6) Uani 1 1 d . . . . .
C12 C 0.40935(7) 0.79075(18) 0.49665(11) 0.0261(6) Uani 1 1 d . . . . .
C13 C 0.54446(7) 0.60755(19) 0.56041(11) 0.0282(6) Uani 1 1 d . . . . .
C14 C 0.55317(8) 0.5097(2) 0.57217(13) 0.0378(8) Uani 1 1 d . . . . .
H14A H 0.5557 0.4959 0.6025 0.057 Uiso 1 1 calc R U . . .
H14B H 0.5749 0.4967 0.5754 0.057 Uiso 1 1 calc R U . . .
H14C H 0.5345 0.4741 0.5461 0.057 Uiso 1 1 calc R U . . .
C15 C 0.57178(8) 0.6628(2) 0.60383(13) 0.0409(8) Uani 1 1 d . . . . .
H15A H 0.5660 0.7252 0.5968 0.061 Uiso 1 1 calc R U . . .
H15B H 0.5946 0.6521 0.6100 0.061 Uiso 1 1 calc R U . . .
H15C H 0.5722 0.6463 0.6324 0.061 Uiso 1 1 calc R U . . .
C16 C 0.54592(8) 0.6292(2) 0.51678(12) 0.0347(7) Uani 1 1 d . . . . .
H16A H 0.5276 0.5971 0.4884 0.052 Uiso 1 1 calc R U . . .
H16B H 0.5685 0.6117 0.5238 0.052 Uiso 1 1 calc R U . . .
H16C H 0.5426 0.6924 0.5104 0.052 Uiso 1 1 calc R U . . .
C17 C 0.42678(7) 1.04807(19) 0.45653(11) 0.0410(8) Uani 1 1 d D U . . .
C18 C 0.45312(19) 1.0918(9) 0.5044(3) 0.073(3) Uani 0.5 1 d D U P A 2
H18A H 0.4741 1.0557 0.5221 0.110 Uiso 0.5 1 calc R U P A 2
H18B H 0.4589 1.1500 0.4985 0.110 Uiso 0.5 1 calc R U P A 2
H18C H 0.4434 1.0978 0.5235 0.110 Uiso 0.5 1 calc R U P A 2
C19 C 0.4421(2) 1.0446(9) 0.4267(3) 0.068(2) Uani 0.5 1 d D U P A 2
H19A H 0.4630 1.0084 0.4434 0.103 Uiso 0.5 1 calc R U P A 2
H19B H 0.4252 1.0191 0.3950 0.103 Uiso 0.5 1 calc R U P A 2
H19C H 0.4480 1.1042 0.4226 0.103 Uiso 0.5 1 calc R U P A 2
C20 C 0.39447(19) 1.1047(7) 0.4295(3) 0.063(3) Uani 0.5 1 d D U P A 2
H20A H 0.3773 1.0771 0.3986 0.094 Uiso 0.5 1 calc R U P A 2
H20B H 0.3849 1.1107 0.4488 0.094 Uiso 0.5 1 calc R U P A 2
H20C H 0.4004 1.1629 0.4238 0.094 Uiso 0.5 1 calc R U P A 2
C18A C 0.46189(16) 1.0784(7) 0.4989(3) 0.070(3) Uani 0.5 1 d D U P A 1
H18D H 0.4795 1.0354 0.5052 0.106 Uiso 0.5 1 calc R U P A 1
H18E H 0.4674 1.1355 0.4914 0.106 Uiso 0.5 1 calc R U P A 1
H18F H 0.4614 1.0840 0.5276 0.106 Uiso 0.5 1 calc R U P A 1
C19A C 0.4278(2) 1.0426(9) 0.4121(3) 0.068(2) Uani 0.5 1 d D U P A 1
H19D H 0.4452 0.9993 0.4177 0.102 Uiso 0.5 1 calc R U P A 1
H19E H 0.4051 1.0246 0.3842 0.102 Uiso 0.5 1 calc R U P A 1
H19F H 0.4338 1.1002 0.4059 0.102 Uiso 0.5 1 calc R U P A 1
C20A C 0.3998(2) 1.1152(7) 0.4473(4) 0.068(3) Uani 0.5 1 d D U P A 1
H20D H 0.3770 1.0961 0.4199 0.102 Uiso 0.5 1 calc R U P A 1
H20E H 0.3994 1.1207 0.4761 0.102 Uiso 0.5 1 calc R U P A 1
H20F H 0.4055 1.1721 0.4399 0.102 Uiso 0.5 1 calc R U P A 1
C21 C 0.44636(7) 0.54689(19) 0.57672(10) 0.0263(6) Uani 1 1 d . . . . .
H21 H 0.4615 0.5068 0.6015 0.032 Uiso 1 1 calc R U . . .
C22 C 0.36150(7) 0.8543(2) 0.49991(11) 0.0287(6) Uani 1 1 d . . . . .
H22 H 0.3605 0.8020 0.5145 0.034 Uiso 1 1 calc R U . . .
C23 C 0.40591(7) 0.5006(2) 0.59261(10) 0.0281(6) Uani 1 1 d . . . . .
C24 C 0.39554(8) 0.5464(2) 0.61841(12) 0.0390(8) Uani 1 1 d . . . . .
C25 C 0.38888(10) 0.4965(3) 0.64738(14) 0.0543(11) Uani 1 1 d . . . . .
H25 H 0.3821 0.5252 0.6659 0.065 Uiso 1 1 calc R U . . .
C26 C 0.39197(11) 0.4064(3) 0.64933(15) 0.0596(12) Uani 1 1 d . . . . .
H26 H 0.3879 0.3738 0.6697 0.072 Uiso 1 1 calc R U . . .
C27 C 0.40098(9) 0.3631(3) 0.62192(14) 0.0471(9) Uani 1 1 d . . . . .
H27 H 0.4022 0.3008 0.6228 0.057 Uiso 1 1 calc R U . . .
C28 C 0.40840(8) 0.4092(2) 0.59284(11) 0.0324(7) Uani 1 1 d . . . . .
C29 C 0.39342(9) 0.6458(3) 0.61854(13) 0.0469(9) Uani 1 1 d . . . . .
H29 H 0.3949 0.6687 0.5919 0.056 Uiso 1 1 calc R U . . .
C30 C 0.35898(11) 0.6772(3) 0.60934(15) 0.0578(11) Uani 1 1 d . . . . .
H30A H 0.3397 0.6509 0.5794 0.087 Uiso 1 1 calc R U . . .
H30B H 0.3576 0.7413 0.6065 0.087 Uiso 1 1 calc R U . . .
H30C H 0.3577 0.6592 0.6363 0.087 Uiso 1 1 calc R U . . .
C31 C 0.42398(12) 0.6830(3) 0.66624(17) 0.0752(14) Uani 1 1 d . . . . .
H31A H 0.4244 0.6565 0.6932 0.113 Uiso 1 1 calc R U . . .
H31B H 0.4215 0.7468 0.6667 0.113 Uiso 1 1 calc R U . . .
H31C H 0.4456 0.6694 0.6693 0.113 Uiso 1 1 calc R U . . .
C32 C 0.41785(7) 0.3582(2) 0.56276(11) 0.0300(6) Uani 1 1 d . . . . .
H32 H 0.4212 0.4015 0.5433 0.036 Uiso 1 1 calc R U . . .
C33 C 0.45170(8) 0.3076(2) 0.59464(13) 0.0421(8) Uani 1 1 d . . . . .
H33A H 0.4702 0.3485 0.6165 0.063 Uiso 1 1 calc R U . . .
H33B H 0.4576 0.2782 0.5743 0.063 Uiso 1 1 calc R U . . .
H33C H 0.4489 0.2636 0.6135 0.063 Uiso 1 1 calc R U . . .
C34 C 0.38866(9) 0.2961(2) 0.52764(14) 0.0448(8) Uani 1 1 d . . . . .
H34A H 0.3855 0.2515 0.5458 0.067 Uiso 1 1 calc R U . . .
H34B H 0.3945 0.2674 0.5071 0.067 Uiso 1 1 calc R U . . .
H34C H 0.3672 0.3296 0.5075 0.067 Uiso 1 1 calc R U . . .
C35 C 0.32421(8) 0.9118(2) 0.51676(12) 0.0339(7) Uani 1 1 d . . . . .
C36 C 0.34199(10) 0.9382(2) 0.56509(13) 0.0449(8) Uani 1 1 d . . . . .
C37 C 0.32505(10) 0.9314(3) 0.58802(14) 0.0477(9) Uani 1 1 d . . . . .
H37 H 0.3366 0.9498 0.6207 0.057 Uiso 1 1 calc R U . . .
C38 C 0.29219(10) 0.8989(3) 0.56470(14) 0.0477(9) Uani 1 1 d . . . . .
H38 H 0.2815 0.8927 0.5815 0.057 Uiso 1 1 calc R U . . .
C39 C 0.27438(10) 0.8749(3) 0.51633(14) 0.0505(10) Uani 1 1 d . . . . .
H39 H 0.2515 0.8530 0.5003 0.061 Uiso 1 1 calc R U . . .
C40 C 0.28977(8) 0.8826(2) 0.49113(12) 0.0390(8) Uani 1 1 d . . . . .
C41 C 0.27018(9) 0.8662(3) 0.43715(13) 0.0557(11) Uani 1 1 d . . . . .
H41 H 0.2870 0.8414 0.4307 0.067 Uiso 1 1 calc R U . . .
C42 C 0.25789(14) 0.9538(4) 0.41135(16) 0.0860(17) Uani 1 1 d . . . . .
H42A H 0.2424 0.9815 0.4185 0.129 Uiso 1 1 calc R U . . .
H42B H 0.2455 0.9445 0.3765 0.129 Uiso 1 1 calc R U . . .
H42C H 0.2778 0.9921 0.4224 0.129 Uiso 1 1 calc R U . . .
C43 C 0.24110(11) 0.8005(4) 0.41878(16) 0.0810(17) Uani 1 1 d . . . . .
H43A H 0.2241 0.8232 0.4243 0.121 Uiso 1 1 calc R U . . .
H43B H 0.2504 0.7448 0.4360 0.121 Uiso 1 1 calc R U . . .
H43C H 0.2300 0.7910 0.3842 0.121 Uiso 1 1 calc R U . . .
C44 C 0.37833(12) 0.9766(3) 0.59164(15) 0.0727(12) Uani 1 1 d D U . . .
H44 H 0.3891 0.9354 0.5806 0.087 Uiso 1 1 calc R U . B 1
C45 C 0.4037(4) 0.9320(8) 0.6372(3) 0.091(3) Uani 0.5 1 d D U P C 2
H45A H 0.4062 0.8708 0.6306 0.136 Uiso 0.5 1 calc R U P C 2
H45B H 0.4261 0.9618 0.6526 0.136 Uiso 0.5 1 calc R U P C 2
H45C H 0.3959 0.9338 0.6587 0.136 Uiso 0.5 1 calc R U P C 2
C46 C 0.3736(3) 1.0706(5) 0.5995(4) 0.093(3) Uani 0.5 1 d D U P C 2
H46A H 0.3565 1.0980 0.5685 0.140 Uiso 0.5 1 calc R U P C 2
H46B H 0.3654 1.0737 0.6207 0.140 Uiso 0.5 1 calc R U P C 2
H46C H 0.3957 1.1016 0.6146 0.140 Uiso 0.5 1 calc R U P C 2
C45A C 0.4017(3) 0.9634(7) 0.6449(2) 0.067(2) Uani 0.5 1 d D U P C 1
H45D H 0.3968 0.9063 0.6533 0.101 Uiso 0.5 1 calc R U P C 1
H45E H 0.4258 0.9649 0.6550 0.101 Uiso 0.5 1 calc R U P C 1
H45F H 0.3978 1.0101 0.6613 0.101 Uiso 0.5 1 calc R U P C 1
C46A C 0.3834(2) 1.0603(5) 0.5748(3) 0.0666(19) Uani 0.5 1 d D U P C 1
H46D H 0.3672 1.0642 0.5397 0.100 Uiso 0.5 1 calc R U P C 1
H46E H 0.3791 1.1089 0.5899 0.100 Uiso 0.5 1 calc R U P C 1
H46F H 0.4071 1.0637 0.5836 0.100 Uiso 0.5 1 calc R U P C 1
C47 C 0.25023(6) 0.60866(18) 0.33774(10) 0.0213(5) Uani 1 1 d . . . . .
C48 C 0.23111(7) 0.54273(18) 0.34207(10) 0.0230(6) Uani 1 1 d . . . . .
C49 C 0.19507(7) 0.55479(19) 0.31710(10) 0.0259(6) Uani 1 1 d . . . . .
H49 H 0.1817 0.5093 0.3184 0.031 Uiso 1 1 calc R U . . .
C50 C 0.17810(7) 0.62997(19) 0.29071(10) 0.0259(6) Uani 1 1 d . . . . .
C51 C 0.19832(7) 0.69810(18) 0.29146(10) 0.0236(6) Uani 1 1 d . . . . .
H51 H 0.1877 0.7521 0.2760 0.028 Uiso 1 1 calc R U . . .
C52 C 0.23388(7) 0.68804(18) 0.31458(10) 0.0223(6) Uani 1 1 d . . . . .
C53 C 0.26052(7) 0.74265(18) 0.31847(10) 0.0235(6) Uani 1 1 d . . . . .
C54 C 0.26059(7) 0.82921(18) 0.30589(10) 0.0252(6) Uani 1 1 d . . . . .
H54 H 0.2405 0.8643 0.2931 0.030 Uiso 1 1 calc R U . . .
C55 C 0.29014(7) 0.86459(19) 0.31208(10) 0.0273(6) Uani 1 1 d . . . . .
C56 C 0.31781(7) 0.8078(2) 0.32685(10) 0.0283(6) Uani 1 1 d . . . . .
H56 H 0.3374 0.8305 0.3288 0.034 Uiso 1 1 calc R U . . .
C57 C 0.31853(7) 0.71966(19) 0.33901(10) 0.0258(6) Uani 1 1 d . . . . .
C58 C 0.29038(7) 0.68934(18) 0.33923(10) 0.0230(6) Uani 1 1 d . . . . .
C59 C 0.13859(7) 0.6413(2) 0.26169(11) 0.0296(6) Uani 1 1 d . . . . .
C60 C 0.12465(8) 0.6737(3) 0.21086(12) 0.0420(8) Uani 1 1 d . . . . .
H60A H 0.0994 0.6777 0.1923 0.063 Uiso 1 1 calc R U . . .
H60B H 0.1313 0.6325 0.1950 0.063 Uiso 1 1 calc R U . . .
H60C H 0.1343 0.7318 0.2126 0.063 Uiso 1 1 calc R U . . .
C61 C 0.13034(8) 0.7081(2) 0.28767(13) 0.0411(8) Uani 1 1 d . . . . .
H61A H 0.1404 0.6884 0.3209 0.062 Uiso 1 1 calc R U . . .
H61B H 0.1052 0.7134 0.2707 0.062 Uiso 1 1 calc R U . . .
H61C H 0.1401 0.7652 0.2881 0.062 Uiso 1 1 calc R U . . .
C62 C 0.12043(8) 0.5545(2) 0.25717(13) 0.0406(8) Uani 1 1 d . . . . .
H62A H 0.1280 0.5339 0.2894 0.061 Uiso 1 1 calc R U . . .
H62B H 0.1263 0.5106 0.2416 0.061 Uiso 1 1 calc R U . . .
H62C H 0.0954 0.5636 0.2376 0.061 Uiso 1 1 calc R U . . .
C63 C 0.29246(8) 0.96262(19) 0.30347(11) 0.0308(7) Uani 1 1 d . . . . .
C64 C 0.30186(15) 1.0114(3) 0.34877(16) 0.0754(16) Uani 1 1 d . . . . .
H64A H 0.3244 0.9909 0.3761 0.113 Uiso 1 1 calc R U . . .
H64B H 0.2843 1.0001 0.3553 0.113 Uiso 1 1 calc R U . . .
H64C H 0.3030 1.0745 0.3442 0.113 Uiso 1 1 calc R U . . .
C65 C 0.31923(15) 0.9794(3) 0.2927(2) 0.091(2) Uani 1 1 d . . . . .
H65A H 0.3141 0.9434 0.2652 0.136 Uiso 1 1 calc R U . . .
H65B H 0.3422 0.9642 0.3211 0.136 Uiso 1 1 calc R U . . .
H65C H 0.3188 1.0416 0.2850 0.136 Uiso 1 1 calc R U . . .
C66 C 0.25834(10) 0.9991(3) 0.26195(17) 0.0717(15) Uani 1 1 d . . . . .
H66A H 0.2612 1.0612 0.2573 0.107 Uiso 1 1 calc R U . . .
H66B H 0.2409 0.9934 0.2692 0.107 Uiso 1 1 calc R U . . .
H66C H 0.2508 0.9664 0.2324 0.107 Uiso 1 1 calc R U . . .
C67 C 0.24663(7) 0.46455(19) 0.36984(10) 0.0270(6) Uani 1 1 d . . . . .
H67 H 0.2317 0.4190 0.3668 0.032 Uiso 1 1 calc R U . . .
C68 C 0.34566(7) 0.6626(2) 0.34326(10) 0.0284(6) Uani 1 1 d . . . . .
H68 H 0.3517 0.6087 0.3604 0.034 Uiso 1 1 calc R U . . .
C69 C 0.29029(7) 0.36706(19) 0.42430(11) 0.0296(7) Uani 1 1 d . . . . .
C70 C 0.30085(8) 0.3016(2) 0.40612(12) 0.0364(7) Uani 1 1 d . . . . .
C71 C 0.30883(9) 0.2195(2) 0.42846(13) 0.0439(9) Uani 1 1 d . . . . .
H71 H 0.3155 0.1731 0.4165 0.053 Uiso 1 1 calc R U . . .
C72 C 0.30723(9) 0.2046(2) 0.46771(13) 0.0464(9) Uani 1 1 d . . . . .
H72 H 0.3126 0.1481 0.4823 0.056 Uiso 1 1 calc R U . . .
C73 C 0.29791(9) 0.2709(2) 0.48567(14) 0.0447(9) Uani 1 1 d . . . . .
H73 H 0.2976 0.2602 0.5133 0.054 Uiso 1 1 calc R U . . .
C74 C 0.28882(8) 0.3543(2) 0.46411(12) 0.0349(7) Uani 1 1 d . . . . .
C75 C 0.27725(8) 0.4241(2) 0.48461(13) 0.0405(8) Uani 1 1 d . . . . .
H75 H 0.2721 0.4791 0.4654 0.049 Uiso 1 1 calc R U . . .
C76 C 0.30579(10) 0.4444(3) 0.53730(14) 0.0506(10) Uani 1 1 d . . . . .
H76A H 0.3100 0.3926 0.5572 0.076 Uiso 1 1 calc R U . . .
H76B H 0.2986 0.4935 0.5486 0.076 Uiso 1 1 calc R U . . .
H76C H 0.3270 0.4602 0.5399 0.076 Uiso 1 1 calc R U . . .
C77 C 0.24401(10) 0.3952(3) 0.47997(17) 0.0587(11) Uani 1 1 d . . . . .
H77A H 0.2255 0.3863 0.4459 0.088 Uiso 1 1 calc R U . . .
H77B H 0.2370 0.4408 0.4935 0.088 Uiso 1 1 calc R U . . .
H77C H 0.2483 0.3402 0.4977 0.088 Uiso 1 1 calc R U . . .
C78 C 0.30149(10) 0.3156(2) 0.36200(13) 0.0474(9) Uani 1 1 d . . . . .
H78 H 0.3014 0.3803 0.3569 0.057 Uiso 1 1 calc R U . . .
C79 C 0.33419(13) 0.2774(3) 0.36872(17) 0.0633(12) Uani 1 1 d . . . . .
H79A H 0.3546 0.3024 0.3978 0.095 Uiso 1 1 calc R U . . .
H79B H 0.3346 0.2920 0.3406 0.095 Uiso 1 1 calc R U . . .
H79C H 0.3343 0.2135 0.3720 0.095 Uiso 1 1 calc R U . . .
C80 C 0.26872(14) 0.2770(3) 0.31712(15) 0.0796(16) Uani 1 1 d . . . . .
H80A H 0.2676 0.2138 0.3217 0.119 Uiso 1 1 calc R U . . .
H80B H 0.2693 0.2867 0.2888 0.119 Uiso 1 1 calc R U . . .
H80C H 0.2483 0.3058 0.3123 0.119 Uiso 1 1 calc R U . . .
C81 C 0.38473(7) 0.6364(2) 0.32033(11) 0.0295(6) Uani 1 1 d . . . . .
C82 C 0.37512(8) 0.5596(2) 0.29257(12) 0.0387(8) Uani 1 1 d . . . . .
C83 C 0.39935(10) 0.5207(3) 0.28682(14) 0.0518(10) Uani 1 1 d . . . . .
H83 H 0.3935 0.4675 0.2691 0.062 Uiso 1 1 calc R U . . .
C84 C 0.43164(10) 0.5569(3) 0.30604(15) 0.0517(10) Uani 1 1 d . . . . .
H84 H 0.4475 0.5297 0.3009 0.062 Uiso 1 1 calc R U . . .
C85 C 0.44051(8) 0.6330(2) 0.33276(13) 0.0414(8) Uani 1 1 d . . . . .
H85 H 0.4628 0.6575 0.3462 0.050 Uiso 1 1 calc R U . . .
C86 C 0.41782(7) 0.6747(2) 0.34059(11) 0.0307(7) Uani 1 1 d . . . . .
C87 C 0.42683(8) 0.7598(2) 0.36791(13) 0.0400(8) Uani 1 1 d . . . . .
H87 H 0.4167 0.7585 0.3873 0.048 Uiso 1 1 calc R U . . .
C88 C 0.41083(11) 0.8374(3) 0.33305(19) 0.0726(14) Uani 1 1 d . . . . .
H88A H 0.4210 0.8415 0.3144 0.109 Uiso 1 1 calc R U . . .
H88B H 0.4155 0.8918 0.3514 0.109 Uiso 1 1 calc R U . . .
H88C H 0.3858 0.8287 0.3111 0.109 Uiso 1 1 calc R U . . .
C89 C 0.46598(9) 0.7742(3) 0.40283(15) 0.0577(11) Uani 1 1 d . . . . .
H89A H 0.4763 0.7244 0.4251 0.087 Uiso 1 1 calc R U . . .
H89B H 0.4703 0.8283 0.4212 0.087 Uiso 1 1 calc R U . . .
H89C H 0.4763 0.7791 0.3845 0.087 Uiso 1 1 calc R U . . .
C90 C 0.33952(9) 0.5182(2) 0.26918(13) 0.0442(8) Uani 1 1 d . . . . .
H90 H 0.3234 0.5643 0.2668 0.053 Uiso 1 1 calc R U . . .
C91 C 0.34034(9) 0.4435(2) 0.30003(14) 0.0483(9) Uani 1 1 d . . . . .
H91A H 0.3552 0.3962 0.3018 0.073 Uiso 1 1 calc R U . . .
H91B H 0.3169 0.4209 0.2855 0.073 Uiso 1 1 calc R U . . .
H91C H 0.3495 0.4652 0.3326 0.073 Uiso 1 1 calc R U . . .
C92 C 0.32498(12) 0.4843(4) 0.21805(16) 0.0738(14) Uani 1 1 d . . . . .
H92A H 0.3267 0.5307 0.1992 0.111 Uiso 1 1 calc R U . . .
H92B H 0.3007 0.4677 0.2024 0.111 Uiso 1 1 calc R U . . .
H92C H 0.3383 0.4331 0.2199 0.111 Uiso 1 1 calc R U . . .
Ga1 Ga 0.37929(2) 0.61267(2) 0.50178(2) 0.02222(8) Uani 1 1 d . . . . .
Ga2 Ga 0.31394(2) 0.54832(2) 0.41469(2) 0.02129(8) Uani 1 1 d . . . . .
N1 N 0.41138(6) 0.70658(15) 0.51519(9) 0.0258(5) Uani 1 1 d . . . . .
N2 N 0.41481(6) 0.55271(15) 0.56505(8) 0.0244(5) Uani 1 1 d . . . . .
N3 N 0.34140(6) 0.91824(18) 0.49285(9) 0.0328(6) Uani 1 1 d . . . . .
N4 N 0.28456(5) 0.60710(15) 0.35328(8) 0.0224(5) Uani 1 1 d . . . . .
N5 N 0.27971(6) 0.45135(15) 0.39893(9) 0.0256(5) Uani 1 1 d . . . . .
N6 N 0.36070(6) 0.68733(17) 0.32338(9) 0.0312(6) Uani 1 1 d . . . . .
Se1 Se 0.32294(2) 0.63795(2) 0.47921(2) 0.02704(8) Uani 1 1 d . . . . .
Se2 Se 0.37016(2) 0.50572(2) 0.44310(2) 0.02491(7) Uani 1 1 d . . . . .


_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 N1 1.392(3) . ?
C1 C2 1.404(4) . ?
C1 C6 1.409(4) . ?
C2 C3 1.413(4) . ?
C2 C21 1.431(4) . ?
C3 C4 1.394(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(4) . ?
C4 C13 1.530(4) . ?
C5 C6 1.387(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.442(4) . ?
C7 C8 1.388(4) . ?
C7 C12 1.418(4) . ?
C8 C9 1.399(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.397(4) . ?
C9 C17 1.539(4) . ?
C10 C11 1.396(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.404(4) . ?
C11 C22 1.469(4) . ?
C12 N1 1.405(4) . ?
C13 C14 1.537(4) . ?
C13 C15 1.538(4) . ?
C13 C16 1.541(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 C20A 1.516(4) . ?
C17 C18A 1.517(4) . ?
C17 C20 1.520(4) . ?
C17 C18 1.520(4) . ?
C17 C19A 1.522(4) . ?
C17 C19 1.528(4) . ?
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 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21 N2 1.302(4) . ?
C21 H21 0.9500 . ?
C22 N3 1.281(4) . ?
C22 H22 0.9500 . ?
C23 C28 1.396(5) . ?
C23 C24 1.397(4) . ?
C23 N2 1.449(4) . ?
C24 C25 1.402(5) . ?
C24 C29 1.517(5) . ?
C25 C26 1.377(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.397(4) . ?
C27 H27 0.9500 . ?
C28 C32 1.525(4) . ?
C29 C31 1.532(5) . ?
C29 C30 1.539(5) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.528(4) . ?
C32 C33 1.529(4) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.401(5) . ?
C35 C40 1.406(5) . ?
C35 N3 1.427(4) . ?
C36 C37 1.388(5) . ?
C36 C44 1.524(6) . ?
C37 C38 1.367(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.392(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.393(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.521(5) . ?
C41 C43 1.513(6) . ?
C41 C42 1.516(7) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46A 1.467(5) . ?
C44 C45 1.470(6) . ?
C44 C45A 1.491(5) . ?
C44 C46 1.496(6) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C47 N4 1.384(3) . ?
C47 C52 1.407(4) . ?
C47 C48 1.407(4) . ?
C48 C49 1.411(4) . ?
C48 C67 1.432(4) . ?
C49 C50 1.390(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.396(4) . ?
C50 C59 1.540(4) . ?
C51 C52 1.395(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.444(4) . ?
C53 C54 1.385(4) . ?
C53 C58 1.415(4) . ?
C54 C55 1.389(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.397(4) . ?
C55 C63 1.536(4) . ?
C56 C57 1.397(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.403(4) . ?
C57 C68 1.480(4) . ?
C58 N4 1.418(3) . ?
C59 C60 1.525(5) . ?
C59 C61 1.525(4) . ?
C59 C62 1.533(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C65 1.511(5) . ?
C63 C66 1.514(5) . ?
C63 C64 1.517(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 N5 1.300(4) . ?
C67 H67 0.9500 . ?
C68 N6 1.272(4) . ?
C68 H68 0.9500 . ?
C69 C74 1.391(5) . ?
C69 C70 1.398(5) . ?
C69 N5 1.464(4) . ?
C70 C71 1.396(4) . ?
C70 C78 1.514(5) . ?
C71 C72 1.381(5) . ?
C71 H71 0.9500 . ?
C72 C73 1.369(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.405(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.524(5) . ?
C75 C76 1.531(5) . ?
C75 C77 1.541(4) . ?
C75 H75 1.0000 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.533(6) . ?
C78 C80 1.537(6) . ?
C78 H78 1.0000 . ?
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 1.402(5) . ?
C81 N6 1.419(4) . ?
C81 C86 1.421(4) . ?
C82 C83 1.388(5) . ?
C82 C90 1.523(4) . ?
C83 C84 1.382(5) . ?
C83 H83 0.9500 . ?
C84 C85 1.378(5) . ?
C84 H84 0.9500 . ?
C85 C86 1.386(4) . ?
C85 H85 0.9500 . ?
C86 C87 1.504(5) . ?
C87 C88 1.529(5) . ?
C87 C89 1.536(5) . ?
C87 H87 1.0000 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C91 1.525(5) . ?
C90 C92 1.535(6) . ?
C90 H90 1.0000 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
Ga1 N1 1.936(2) . ?
Ga1 N2 2.031(2) . ?
Ga1 Se1 2.3329(4) . ?
Ga1 Se2 2.4017(4) . ?
Ga1 Ga2 2.9631(4) . ?
Ga2 N4 1.935(2) . ?
Ga2 N5 2.019(2) . ?
Ga2 Se2 2.3326(4) . ?
Ga2 Se1 2.3886(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 127.6(3) . . ?
N1 C1 C6 111.9(2) . . ?
C2 C1 C6 120.3(2) . . ?
C1 C2 C3 117.7(2) . . ?
C1 C2 C21 121.6(2) . . ?
C3 C2 C21 120.1(3) . . ?
C4 C3 C2 122.7(3) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C3 C4 C5 117.6(2) . . ?
C3 C4 C13 122.0(3) . . ?
C5 C4 C13 120.3(2) . . ?
C6 C5 C4 121.5(3) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 C7 134.3(3) . . ?
C1 C6 C7 105.7(2) . . ?
C8 C7 C12 121.1(3) . . ?
C8 C7 C6 132.1(3) . . ?
C12 C7 C6 106.3(2) . . ?
C7 C8 C9 120.6(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 117.3(3) . . ?
C10 C9 C17 122.3(3) . . ?
C8 C9 C17 120.0(3) . . ?
C11 C10 C9 123.9(3) . . ?
C11 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
C10 C11 C12 117.8(3) . . ?
C10 C11 C22 119.7(3) . . ?
C12 C11 C22 121.1(3) . . ?
C11 C12 N1 129.8(3) . . ?
C11 C12 C7 119.1(3) . . ?
N1 C12 C7 110.7(2) . . ?
C4 C13 C14 112.0(2) . . ?
C4 C13 C15 108.7(2) . . ?
C14 C13 C15 109.2(3) . . ?
C4 C13 C16 110.3(2) . . ?
C14 C13 C16 107.7(3) . . ?
C15 C13 C16 108.9(3) . . ?
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 . . ?
C20A C17 C18A 108.9(3) . . ?
C20 C17 C18 108.8(3) . . ?
C20A C17 C19A 108.8(3) . . ?
C18A C17 C19A 108.5(3) . . ?
C20 C17 C19 107.9(3) . . ?
C18 C17 C19 107.9(3) . . ?
C20A C17 C9 112.7(6) . . ?
C18A C17 C9 108.5(5) . . ?
C20 C17 C9 112.3(5) . . ?
C18 C17 C9 107.1(6) . . ?
C19A C17 C9 109.3(6) . . ?
C19 C17 C9 112.7(6) . . ?
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 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17 C20A H20D 109.5 . . ?
C17 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
N2 C21 C2 124.3(3) . . ?
N2 C21 H21 117.9 . . ?
C2 C21 H21 117.9 . . ?
N3 C22 C11 121.8(3) . . ?
N3 C22 H22 119.1 . . ?
C11 C22 H22 119.1 . . ?
C28 C23 C24 123.5(3) . . ?
C28 C23 N2 119.8(3) . . ?
C24 C23 N2 116.7(3) . . ?
C23 C24 C25 116.8(3) . . ?
C23 C24 C29 123.1(3) . . ?
C25 C24 C29 119.9(3) . . ?
C26 C25 C24 121.0(3) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C27 C26 C25 120.6(3) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 121.2(4) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C23 C28 C27 116.8(3) . . ?
C23 C28 C32 124.0(3) . . ?
C27 C28 C32 119.2(3) . . ?
C24 C29 C31 110.4(3) . . ?
C24 C29 C30 111.8(3) . . ?
C31 C29 C30 110.5(3) . . ?
C24 C29 H29 108.0 . . ?
C31 C29 H29 108.0 . . ?
C30 C29 H29 108.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 C34 111.0(3) . . ?
C28 C32 C33 111.6(3) . . ?
C34 C32 C33 110.6(3) . . ?
C28 C32 H32 107.9 . . ?
C34 C32 H32 107.9 . . ?
C33 C32 H32 107.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 121.8(3) . . ?
C36 C35 N3 118.5(3) . . ?
C40 C35 N3 119.7(3) . . ?
C37 C36 C35 118.0(3) . . ?
C37 C36 C44 120.3(4) . . ?
C35 C36 C44 121.7(3) . . ?
C38 C37 C36 121.5(3) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C37 C38 C39 120.2(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C40 120.8(4) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C39 C40 C35 117.7(3) . . ?
C39 C40 C41 122.6(3) . . ?
C35 C40 C41 119.6(3) . . ?
C43 C41 C42 112.6(4) . . ?
C43 C41 C40 113.1(3) . . ?
C42 C41 C40 108.4(4) . . ?
C43 C41 H41 107.5 . . ?
C42 C41 H41 107.5 . . ?
C40 C41 H41 107.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46A C44 C45A 114.2(7) . . ?
C45 C44 C46 111.8(8) . . ?
C46A C44 C36 118.5(5) . . ?
C45 C44 C36 114.4(7) . . ?
C45A C44 C36 118.1(6) . . ?
C46 C44 C36 103.9(5) . . ?
C46A C44 H44 100.2 . . ?
C45A C44 H44 100.2 . . ?
C36 C44 H44 100.2 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C45A H45D 109.5 . . ?
C44 C45A H45E 109.5 . . ?
H45D C45A H45E 109.5 . . ?
C44 C45A H45F 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C44 C46A H46D 109.5 . . ?
C44 C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
C44 C46A H46F 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
N4 C47 C52 112.2(2) . . ?
N4 C47 C48 128.5(2) . . ?
C52 C47 C48 119.4(2) . . ?
C47 C48 C49 117.7(2) . . ?
C47 C48 C67 122.8(2) . . ?
C49 C48 C67 119.5(2) . . ?
C50 C49 C48 123.2(3) . . ?
C50 C49 H49 118.4 . . ?
C48 C49 H49 118.4 . . ?
C49 C50 C51 117.5(2) . . ?
C49 C50 C59 123.1(3) . . ?
C51 C50 C59 119.3(3) . . ?
C52 C51 C50 121.0(3) . . ?
C52 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C51 C52 C47 120.6(2) . . ?
C51 C52 C53 133.5(3) . . ?
C47 C52 C53 105.8(2) . . ?
C54 C53 C58 121.6(2) . . ?
C54 C53 C52 132.2(3) . . ?
C58 C53 C52 106.2(2) . . ?
C53 C54 C55 119.8(3) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C54 C55 C56 117.5(3) . . ?
C54 C55 C63 121.3(3) . . ?
C56 C55 C63 121.2(3) . . ?
C55 C56 C57 124.3(3) . . ?
C55 C56 H56 117.9 . . ?
C57 C56 H56 117.9 . . ?
C56 C57 C58 116.7(3) . . ?
C56 C57 C68 118.0(2) . . ?
C58 C57 C68 124.5(3) . . ?
C57 C58 C53 118.7(3) . . ?
C57 C58 N4 130.6(3) . . ?
C53 C58 N4 110.4(2) . . ?
C60 C59 C61 109.8(3) . . ?
C60 C59 C62 107.8(3) . . ?
C61 C59 C62 109.0(3) . . ?
C60 C59 C50 110.3(2) . . ?
C61 C59 C50 108.4(2) . . ?
C62 C59 C50 111.6(3) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C65 C63 C66 107.8(4) . . ?
C65 C63 C64 110.3(4) . . ?
C66 C63 C64 107.5(4) . . ?
C65 C63 C55 111.5(3) . . ?
C66 C63 C55 112.3(3) . . ?
C64 C63 C55 107.3(3) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N5 C67 C48 124.7(3) . . ?
N5 C67 H67 117.6 . . ?
C48 C67 H67 117.6 . . ?
N6 C68 C57 118.5(3) . . ?
N6 C68 H68 120.8 . . ?
C57 C68 H68 120.8 . . ?
C74 C69 C70 122.9(3) . . ?
C74 C69 N5 119.8(3) . . ?
C70 C69 N5 117.3(3) . . ?
C71 C70 C69 117.2(3) . . ?
C71 C70 C78 120.3(3) . . ?
C69 C70 C78 122.3(3) . . ?
C72 C71 C70 121.2(4) . . ?
C72 C71 H71 119.4 . . ?
C70 C71 H71 119.4 . . ?
C73 C72 C71 120.1(3) . . ?
C73 C72 H72 119.9 . . ?
C71 C72 H72 119.9 . . ?
C72 C73 C74 121.3(3) . . ?
C72 C73 H73 119.3 . . ?
C74 C73 H73 119.3 . . ?
C69 C74 C73 117.2(3) . . ?
C69 C74 C75 124.1(3) . . ?
C73 C74 C75 118.7(3) . . ?
C74 C75 C76 111.2(3) . . ?
C74 C75 C77 110.7(3) . . ?
C76 C75 C77 110.4(3) . . ?
C74 C75 H75 108.1 . . ?
C76 C75 H75 108.1 . . ?
C77 C75 H75 108.1 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C70 C78 C79 112.0(3) . . ?
C70 C78 C80 110.1(4) . . ?
C79 C78 C80 111.3(3) . . ?
C70 C78 H78 107.8 . . ?
C79 C78 H78 107.8 . . ?
C80 C78 H78 107.8 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 N6 122.3(3) . . ?
C82 C81 C86 121.0(3) . . ?
N6 C81 C86 116.0(3) . . ?
C83 C82 C81 117.9(3) . . ?
C83 C82 C90 119.8(3) . . ?
C81 C82 C90 122.3(3) . . ?
C84 C83 C82 122.1(4) . . ?
C84 C83 H83 118.9 . . ?
C82 C83 H83 118.9 . . ?
C85 C84 C83 119.2(3) . . ?
C85 C84 H84 120.4 . . ?
C83 C84 H84 120.4 . . ?
C84 C85 C86 121.9(3) . . ?
C84 C85 H85 119.1 . . ?
C86 C85 H85 119.1 . . ?
C85 C86 C81 117.9(3) . . ?
C85 C86 C87 122.0(3) . . ?
C81 C86 C87 120.0(3) . . ?
C86 C87 C88 110.6(3) . . ?
C86 C87 C89 113.0(3) . . ?
C88 C87 C89 109.4(3) . . ?
C86 C87 H87 107.9 . . ?
C88 C87 H87 107.9 . . ?
C89 C87 H87 107.9 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C82 C90 C91 111.0(3) . . ?
C82 C90 C92 112.4(3) . . ?
C91 C90 C92 109.5(3) . . ?
C82 C90 H90 107.9 . . ?
C91 C90 H90 107.9 . . ?
C92 C90 H90 107.9 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N1 Ga1 N2 91.06(10) . . ?
N1 Ga1 Se1 122.86(7) . . ?
N2 Ga1 Se1 121.53(7) . . ?
N1 Ga1 Se2 116.54(7) . . ?
N2 Ga1 Se2 102.37(7) . . ?
Se1 Ga1 Se2 101.617(14) . . ?
N1 Ga1 Ga2 135.12(7) . . ?
N2 Ga1 Ga2 131.57(7) . . ?
Se1 Ga1 Ga2 51.971(11) . . ?
Se2 Ga1 Ga2 50.217(10) . . ?
N4 Ga2 N5 94.43(9) . . ?
N4 Ga2 Se2 121.62(7) . . ?
N5 Ga2 Se2 116.82(7) . . ?
N4 Ga2 Se1 110.93(7) . . ?
N5 Ga2 Se1 111.27(7) . . ?
Se2 Ga2 Se1 102.022(14) . . ?
N4 Ga2 Ga1 128.00(7) . . ?
N5 Ga2 Ga1 136.58(7) . . ?
Se2 Ga2 Ga1 52.303(11) . . ?
Se1 Ga2 Ga1 50.294(10) . . ?
C1 N1 C12 105.2(2) . . ?
C1 N1 Ga1 110.90(18) . . ?
C12 N1 Ga1 136.23(18) . . ?
C21 N2 C23 117.3(2) . . ?
C21 N2 Ga1 117.81(19) . . ?
C23 N2 Ga1 123.57(17) . . ?
C22 N3 C35 115.7(3) . . ?
C47 N4 C58 105.1(2) . . ?
C47 N4 Ga2 112.70(17) . . ?
C58 N4 Ga2 127.48(18) . . ?
C67 N5 C69 116.2(2) . . ?
C67 N5 Ga2 121.2(2) . . ?
C69 N5 Ga2 122.08(17) . . ?
C68 N6 C81 125.1(3) . . ?
Ga1 Se1 Ga2 77.734(13) . . ?
Ga2 Se2 Ga1 77.480(13) . . ?

_refine_diff_density_max         1.805
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.076


