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

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

data_rf68rf
_database_code_depnum_ccdc_archive 'CCDC 2051403'
loop_
_audit_author_name
_audit_author_address
'Rene Frank'
;Technical University of Braunschweig
Germany
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H42 N4'
_chemical_formula_sum            'C29 H42 N4'
_chemical_formula_weight         446.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 '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                   9.2682(3)
_cell_length_b                   11.9420(2)
_cell_length_c                   12.8815(3)
_cell_angle_alpha                72.119(2)
_cell_angle_beta                 75.806(2)
_cell_angle_gamma                85.257(2)
_cell_volume                     1315.40(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    59038
_cell_measurement_theta_min      3.7000
_cell_measurement_theta_max      77.5140

_exptl_crystal_description       irregular
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_F_000             488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.299
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.164
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_min  0.493
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.855
_oxdiff_exptl_absorpt_empirical_full_max 1.213
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;


_exptl_crystal_recrystallization_method 
;
 From a solution in  hot MeCN cooling to 25 deg C.
;

_exptl_special_details           
;
 The crystal was mounted at rt with perfluoroether oil on top of a MITEGEN
 mount and placed in a cold nitrogen gas stream on the diffractometer.

 The collected data cover more than a hemisphere of the reciprocal space.
 A combination of 181 sets of ω scans were used; each set at different \j,
 2θ or κ angles and each scan 0.5 deg in ω.
 Each frame was exposured for 0.15 s (low 2θ angles) or 0.59 s (high 2θ angles).
 Nominal crystal to detector distance 32 mm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76016
_diffrn_reflns_av_unetI/netI     0.0102
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.706
_diffrn_reflns_theta_max         77.413
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5520
_reflns_number_gt                5307
_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       
;
 CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
;
_computing_cell_refinement       
;
 CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction        
;
 CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
;
_computing_structure_solution    
'SHELXT-2018/2 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)'

_computing_structure_refinement  
'SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3-8)'

_computing_molecular_graphics    ?
_computing_publication_material  
'OLEX2 v1.3 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'

_refine_special_details          
;
 All H atoms were placed in idealised positions and refined using a riding
 model, with a common U restrained to be 1.2 (1.5 for methyl groups) times
 the equivalent isotropic displacement parameter of the parent atom.
 Ordered methyl groups were treated as a rigid bodies and allowed to 
 rotate about the E-CH3 bond.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0511P)²+0.3885P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5520
_refine_ls_number_parameters     402
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.1021
_refine_ls_wR_factor_gt          0.1013
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_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
N1 N 0.64171(9) 0.50375(7) 0.18363(7) 0.02549(18) Uani 1 1 d . . . . .
N2 N 0.82168(9) 0.35583(7) 0.25280(7) 0.02379(18) Uani 1 1 d . . . . .
N3 N 0.63971(10) 0.30344(7) 0.19574(7) 0.02578(18) Uani 1 1 d . . . . .
N4 N 0.54914(11) 0.68291(8) 0.26870(8) 0.0342(2) Uani 1 1 d . . . . .
H4 H 0.5053(15) 0.6190(13) 0.2815(11) 0.036(3) Uiso 1 1 d . . . . .
C1 C 0.70072(10) 0.39812(8) 0.20764(8) 0.02268(19) Uani 1 1 d . . . . .
C2 C 0.83665(11) 0.23394(8) 0.26642(8) 0.0257(2) Uani 1 1 d . . . . .
C3 C 0.72685(12) 0.20274(9) 0.22954(8) 0.0266(2) Uani 1 1 d . . . . .
C4 C 0.89005(11) 0.42350(9) 0.30650(9) 0.0271(2) Uani 1 1 d . . . . .
H4A H 0.851476 0.504135 0.284559 0.033 Uiso 1 1 calc R U . . .
C5 C 0.84123(13) 0.37793(10) 0.43393(9) 0.0326(2) Uani 1 1 d . . . . .
H5A H 0.734514 0.378290 0.456372 0.049 Uiso 1 1 calc R U . . .
H5B H 0.880471 0.427701 0.466295 0.049 Uiso 1 1 calc R U . . .
H5C H 0.877942 0.299110 0.459384 0.049 Uiso 1 1 calc R U . . .
C6 C 1.05838(13) 0.43086(11) 0.26332(10) 0.0384(3) Uani 1 1 d . . . . .
H6A H 1.102294 0.355382 0.291702 0.058 Uiso 1 1 calc R U . . .
H6B H 1.096293 0.488047 0.288178 0.058 Uiso 1 1 calc R U . . .
H6C H 1.082701 0.453776 0.182849 0.058 Uiso 1 1 calc R U . . .
C7 C 0.96137(12) 0.16017(10) 0.30640(10) 0.0346(2) Uani 1 1 d . . . . .
H7A H 1.053471 0.185809 0.252999 0.052 Uiso 1 1 calc R U . . .
H7B H 0.945017 0.079300 0.314417 0.052 Uiso 1 1 calc R U . . .
H7C H 0.965925 0.167891 0.377546 0.052 Uiso 1 1 calc R U . . .
C8 C 0.69821(14) 0.08546(9) 0.22052(10) 0.0355(3) Uani 1 1 d . . . . .
H8A H 0.603771 0.056835 0.268775 0.053 Uiso 1 1 calc R U . . .
H8B H 0.775416 0.031264 0.242551 0.053 Uiso 1 1 calc R U . . .
H8C H 0.697012 0.092746 0.144410 0.053 Uiso 1 1 calc R U . . .
C9 C 0.5249(3) 0.3271(2) 0.1270(2) 0.0246(4) Uani 0.811(4) 1 d . . P A 1
H9 H 0.476147 0.401619 0.132958 0.029 Uiso 0.811(4) 1 calc R U P A 1
C9' C 0.5625(12) 0.2958(11) 0.1161(10) 0.032(2) Uani 0.189(4) 1 d . . P A 2
H9' H 0.562456 0.211473 0.124079 0.038 Uiso 0.189(4) 1 calc R U P A 2
C10' C 0.4015(7) 0.3233(6) 0.1684(5) 0.0347(19) Uani 0.189(4) 1 d . . P A 2
H10A H 0.369491 0.267026 0.240810 0.052 Uiso 0.189(4) 1 calc R U P A 2
H10B H 0.338291 0.319033 0.120841 0.052 Uiso 0.189(4) 1 calc R U P A 2
H10C H 0.396000 0.400960 0.176328 0.052 Uiso 0.189(4) 1 calc R U P A 2
C11 C 0.6103(5) 0.3494(3) 0.0034(3) 0.0448(13) Uani 0.811(4) 1 d . . P A 1
H11A H 0.681968 0.410452 -0.015892 0.067 Uiso 0.811(4) 1 calc R U P A 1
H11B H 0.541439 0.373227 -0.044315 0.067 Uiso 0.811(4) 1 calc R U P A 1
H11C H 0.660591 0.278498 -0.006291 0.067 Uiso 0.811(4) 1 calc R U P A 1
C11' C 0.5943(17) 0.3471(8) 0.0060(13) 0.029(4) Uani 0.189(4) 1 d . . P A 2
H11D H 0.616238 0.428565 -0.009372 0.044 Uiso 0.189(4) 1 calc R U P A 2
H11E H 0.510451 0.341040 -0.023340 0.044 Uiso 0.189(4) 1 calc R U P A 2
H11F H 0.679044 0.308823 -0.028850 0.044 Uiso 0.189(4) 1 calc R U P A 2
C12 C 0.72958(10) 0.60428(8) 0.14203(7) 0.02189(19) Uani 1 1 d . . . . .
C13 C 0.85933(11) 0.61877(9) 0.05729(8) 0.0290(2) Uani 1 1 d . . . . .
H13 H 0.894058 0.556717 0.028217 0.035 Uiso 1 1 calc R U . . .
C14 C 0.93820(12) 0.72339(10) 0.01507(9) 0.0321(2) Uani 1 1 d . . . . .
H14 H 1.025342 0.730538 -0.040710 0.039 Uiso 1 1 calc R U . . .
C15 C 0.88651(13) 0.81650(10) 0.05635(10) 0.0361(3) Uani 1 1 d . . . . .
H15 H 0.938829 0.886765 0.028324 0.043 Uiso 1 1 calc R U . . .
C16 C 0.75596(13) 0.80559(9) 0.14004(10) 0.0358(3) Uani 1 1 d . . . . .
H16 H 0.721259 0.868923 0.167197 0.043 Uiso 1 1 calc R U . . .
C17 C 0.67732(11) 0.70090(8) 0.18318(8) 0.0246(2) Uani 1 1 d . . . . .
C18 C 0.48730(11) 0.76690(8) 0.32581(8) 0.0251(2) Uani 1 1 d . . . . .
C19 C 0.54341(11) 0.77371(9) 0.41550(8) 0.0273(2) Uani 1 1 d . . . . .
C20 C 0.47414(11) 0.85042(10) 0.47566(8) 0.0284(2) Uani 1 1 d . . . . .
H20 H 0.508628 0.854683 0.536315 0.034 Uiso 1 1 calc R U . . .
C21 C 0.35516(11) 0.92014(9) 0.44661(8) 0.0279(2) Uani 1 1 d . . . . .
H21 H 0.309794 0.970451 0.487868 0.034 Uiso 1 1 calc R U . . .
C22 C 0.30347(12) 0.91504(9) 0.35594(9) 0.0300(2) Uani 1 1 d . . . . .
H22 H 0.224422 0.963152 0.335992 0.036 Uiso 1 1 calc R U . . .
C23 C 0.36843(12) 0.83870(9) 0.29421(8) 0.0281(2) Uani 1 1 d . . . . .
C24 C 0.6829(8) 0.7017(5) 0.4510(5) 0.0243(10) Uani 0.625(18) 1 d . . P B 1
H24 H 0.732340 0.664834 0.393137 0.029 Uiso 0.625(18) 1 calc R U P B 1
C24' C 0.6543(14) 0.6901(12) 0.4469(11) 0.041(3) Uani 0.375(18) 1 d . . P B 2
H24' H 0.675456 0.644112 0.393538 0.049 Uiso 0.375(18) 1 calc R U P B 2
C25 C 0.7951(5) 0.7779(4) 0.4669(4) 0.0393(9) Uani 0.625(18) 1 d . . P B 1
H25A H 0.822761 0.842996 0.400361 0.059 Uiso 0.625(18) 1 calc R U P B 1
H25B H 0.881927 0.731693 0.481012 0.059 Uiso 0.625(18) 1 calc R U P B 1
H25C H 0.751177 0.806884 0.529463 0.059 Uiso 0.625(18) 1 calc R U P B 1
C25' C 0.7976(10) 0.7528(14) 0.4322(14) 0.076(4) Uani 0.375(18) 1 d . . P B 2
H25D H 0.831294 0.797857 0.355101 0.114 Uiso 0.375(18) 1 calc R U P B 2
H25E H 0.872306 0.695723 0.453839 0.114 Uiso 0.375(18) 1 calc R U P B 2
H25F H 0.779551 0.804365 0.478474 0.114 Uiso 0.375(18) 1 calc R U P B 2
C26 C 0.6198(9) 0.6059(7) 0.5586(6) 0.049(2) Uani 0.625(18) 1 d . . P B 1
H26A H 0.567058 0.641304 0.614790 0.073 Uiso 0.625(18) 1 calc R U P B 1
H26B H 0.699607 0.557777 0.584508 0.073 Uiso 0.625(18) 1 calc R U P B 1
H26C H 0.552850 0.558089 0.544493 0.073 Uiso 0.625(18) 1 calc R U P B 1
C26' C 0.6244(9) 0.6016(7) 0.5641(7) 0.0154(17) Uani 0.375(18) 1 d . U P B 2
H26D H 0.598798 0.643023 0.619361 0.023 Uiso 0.375(18) 1 calc R U P B 2
H26E H 0.711980 0.554557 0.573734 0.023 Uiso 0.375(18) 1 calc R U P B 2
H26F H 0.543504 0.551628 0.572844 0.023 Uiso 0.375(18) 1 calc R U P B 2
C27 C 0.3061(5) 0.8234(4) 0.1990(3) 0.0270(6) Uani 0.685(6) 1 d D . P C 1
H27 H 0.387132 0.795456 0.147802 0.032 Uiso 0.685(6) 1 calc R U P C 1
C27' C 0.3143(14) 0.8470(10) 0.1953(11) 0.059(4) Uani 0.315(6) 1 d D U P C 2
H27' H 0.369042 0.783830 0.168139 0.071 Uiso 0.315(6) 1 calc R U P C 2
C28 C 0.1852(2) 0.7333(2) 0.24454(16) 0.0419(6) Uani 0.685(6) 1 d D . P C 1
H28A H 0.224260 0.659223 0.282674 0.063 Uiso 0.685(6) 1 calc R U P C 1
H28B H 0.148456 0.724580 0.183963 0.063 Uiso 0.685(6) 1 calc R U P C 1
H28C H 0.105513 0.758268 0.296163 0.063 Uiso 0.685(6) 1 calc R U P C 1
C28' C 0.1547(10) 0.8093(13) 0.2242(9) 0.111(4) Uani 0.315(6) 1 d D U P C 2
H28D H 0.131548 0.796670 0.159957 0.166 Uiso 0.315(6) 1 calc R U P C 2
H28E H 0.090508 0.869657 0.245790 0.166 Uiso 0.315(6) 1 calc R U P C 2
H28F H 0.140180 0.737648 0.285088 0.166 Uiso 0.315(6) 1 calc R U P C 2
C29 C 0.2473(4) 0.94075(19) 0.1317(2) 0.0548(8) Uani 0.685(6) 1 d D . P C 1
H29A H 0.158440 0.963645 0.177238 0.082 Uiso 0.685(6) 1 calc R U P C 1
H29B H 0.225448 0.931440 0.065771 0.082 Uiso 0.685(6) 1 calc R U P C 1
H29C H 0.321470 1.000332 0.110244 0.082 Uiso 0.685(6) 1 calc R U P C 1
C29' C 0.3536(16) 0.9523(10) 0.0978(7) 0.124(4) Uani 0.315(6) 1 d D U P C 2
H29D H 0.329507 0.939751 0.033902 0.185 Uiso 0.315(6) 1 calc R U P C 2
H29E H 0.458245 0.966788 0.081874 0.185 Uiso 0.315(6) 1 calc R U P C 2
H29F H 0.298515 1.018950 0.114217 0.185 Uiso 0.315(6) 1 calc R U P C 2
C32 C 0.40381(16) 0.23573(13) 0.16978(14) 0.0378(4) Uani 0.811(4) 1 d . . P A 1
H32A H 0.443940 0.163648 0.155758 0.057 Uiso 0.811(4) 1 calc R U P A 1
H32B H 0.324755 0.263374 0.131817 0.057 Uiso 0.811(4) 1 calc R U P A 1
H32C H 0.365811 0.222132 0.248933 0.057 Uiso 0.811(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
N1 C1 1.3097(13) . ?
N1 C12 1.3943(13) . ?
N2 C1 1.3770(12) . ?
N2 C2 1.4108(12) . ?
N2 C4 1.4752(12) . ?
N3 C1 1.3697(12) . ?
N3 C3 1.4065(13) . ?
N3 C9' 1.415(12) . ?
N3 C9 1.501(2) . ?
N4 C17 1.3878(13) . ?
N4 C18 1.4237(12) . ?
N4 H4 0.846(14) . ?
C2 C3 1.3449(15) . ?
C2 C7 1.4908(14) . ?
C3 C8 1.4907(14) . ?
C4 C6 1.5226(15) . ?
C4 C5 1.5242(14) . ?
C4 H4A 0.9800 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C32 1.511(3) . ?
C9 C11 1.546(4) . ?
C9 H9 0.9800 . ?
C9' C11' 1.329(18) . ?
C9' C10' 1.533(11) . ?
C9' H9' 0.9800 . ?
C10' H10A 0.9600 . ?
C10' H10B 0.9600 . ?
C10' H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11' H11D 0.9600 . ?
C11' H11E 0.9600 . ?
C11' H11F 0.9600 . ?
C12 C13 1.3937(13) . ?
C12 C17 1.4157(13) . ?
C13 C14 1.3892(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.3780(16) . ?
C14 H14 0.9300 . ?
C15 C16 1.3940(15) . ?
C15 H15 0.9300 . ?
C16 C17 1.3887(14) . ?
C16 H16 0.9300 . ?
C18 C23 1.4014(14) . ?
C18 C19 1.4040(14) . ?
C19 C20 1.3952(14) . ?
C19 C24' 1.415(12) . ?
C19 C24 1.576(6) . ?
C20 C21 1.3815(15) . ?
C20 H20 0.9300 . ?
C21 C22 1.3857(15) . ?
C21 H21 0.9300 . ?
C22 C23 1.3949(14) . ?
C22 H22 0.9300 . ?
C23 C27' 1.453(14) . ?
C23 C27 1.541(4) . ?
C24 C25 1.525(7) . ?
C24 C26 1.521(10) . ?
C24 H24 0.9800 . ?
C24' C26' 1.528(15) . ?
C24' C25' 1.522(13) . ?
C24' H24' 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25' H25D 0.9600 . ?
C25' H25E 0.9600 . ?
C25' H25F 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26' H26D 0.9600 . ?
C26' H26E 0.9600 . ?
C26' H26F 0.9600 . ?
C27 C28 1.499(4) . ?
C27 C29 1.540(4) . ?
C27 H27 0.9800 . ?
C27' C29' 1.474(11) . ?
C27' C28' 1.506(11) . ?
C27' H27' 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28' H28D 0.9600 . ?
C28' H28E 0.9600 . ?
C28' H28F 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

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
C1 N1 C12 121.49(8) . . ?
C1 N2 C2 109.01(8) . . ?
C1 N2 C4 121.81(8) . . ?
C2 N2 C4 126.87(8) . . ?
C1 N3 C3 109.14(8) . . ?
C1 N3 C9' 130.8(5) . . ?
C3 N3 C9' 112.5(5) . . ?
C1 N3 C9 117.86(11) . . ?
C3 N3 C9 130.95(11) . . ?
C17 N4 C18 124.14(9) . . ?
C17 N4 H4 114.4(9) . . ?
C18 N4 H4 121.3(9) . . ?
N1 C1 N3 122.58(9) . . ?
N1 C1 N2 130.87(9) . . ?
N3 C1 N2 106.45(8) . . ?
C3 C2 N2 107.43(9) . . ?
C3 C2 C7 128.49(9) . . ?
N2 C2 C7 123.92(9) . . ?
C2 C3 N3 107.90(8) . . ?
C2 C3 C8 128.60(10) . . ?
N3 C3 C8 123.48(10) . . ?
N2 C4 C6 112.03(9) . . ?
N2 C4 C5 111.40(8) . . ?
C6 C4 C5 113.18(9) . . ?
N2 C4 H4A 106.6 . . ?
C6 C4 H4A 106.6 . . ?
C5 C4 H4A 106.6 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C32 113.73(17) . . ?
N3 C9 C11 106.8(2) . . ?
C32 C9 C11 116.1(2) . . ?
N3 C9 H9 106.5 . . ?
C32 C9 H9 106.5 . . ?
C11 C9 H9 106.5 . . ?
C11' C9' N3 128.6(11) . . ?
C11' C9' C10' 110.4(11) . . ?
N3 C9' C10' 102.6(7) . . ?
C11' C9' H9' 104.3 . . ?
N3 C9' H9' 104.3 . . ?
C10' C9' H9' 104.3 . . ?
C9' C10' H10A 109.5 . . ?
C9' C10' H10B 109.5 . . ?
H10A C10' H10B 109.5 . . ?
C9' C10' H10C 109.5 . . ?
H10A C10' H10C 109.5 . . ?
H10B C10' H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9' C11' H11D 109.5 . . ?
C9' C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
C9' C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C13 C12 N1 124.35(9) . . ?
C13 C12 C17 118.00(9) . . ?
N1 C12 C17 117.49(8) . . ?
C14 C13 C12 121.80(9) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C15 C14 C13 119.58(9) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.13(10) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 120.52(10) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
N4 C17 C16 123.52(9) . . ?
N4 C17 C12 116.50(9) . . ?
C16 C17 C12 119.96(9) . . ?
C23 C18 C19 121.02(9) . . ?
C23 C18 N4 119.64(9) . . ?
C19 C18 N4 119.30(9) . . ?
C20 C19 C18 118.42(9) . . ?
C20 C19 C24' 124.6(6) . . ?
C18 C19 C24' 116.4(6) . . ?
C20 C19 C24 117.7(3) . . ?
C18 C19 C24 123.9(3) . . ?
C21 C20 C19 121.09(9) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 119.94(9) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 120.87(9) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C18 118.62(9) . . ?
C22 C23 C27' 116.5(5) . . ?
C18 C23 C27' 124.7(5) . . ?
C22 C23 C27 122.29(18) . . ?
C18 C23 C27 118.90(18) . . ?
C25 C24 C26 112.0(5) . . ?
C25 C24 C19 112.9(4) . . ?
C26 C24 C19 105.2(5) . . ?
C25 C24 H24 108.9 . . ?
C26 C24 H24 108.9 . . ?
C19 C24 H24 108.9 . . ?
C19 C24' C26' 119.8(9) . . ?
C19 C24' C25' 109.8(9) . . ?
C26' C24' C25' 106.6(8) . . ?
C19 C24' H24' 106.7 . . ?
C26' C24' H24' 106.7 . . ?
C25' C24' H24' 106.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24' C25' H25D 109.5 . . ?
C24' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C24' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24' C26' H26D 109.5 . . ?
C24' C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
C24' C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C28 C27 C29 110.0(3) . . ?
C28 C27 C23 110.7(2) . . ?
C29 C27 C23 111.5(3) . . ?
C28 C27 H27 108.2 . . ?
C29 C27 H27 108.2 . . ?
C23 C27 H27 108.2 . . ?
C23 C27' C29' 117.9(8) . . ?
C23 C27' C28' 112.4(8) . . ?
C29' C27' C28' 114.8(11) . . ?
C23 C27' H27' 103.0 . . ?
C29' C27' H27' 103.0 . . ?
C28' C27' H27' 103.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27' C28' H28D 109.5 . . ?
C27' C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C27' C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27' C29' H29D 109.5 . . ?
C27' C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C27' C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C9 C32 H32A 109.5 . . ?
C9 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C9 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N1 C1 N3 -147.50(9) . . . . ?
C12 N1 C1 N2 36.52(15) . . . . ?
C3 N3 C1 N1 -179.17(8) . . . . ?
C9' N3 C1 N1 34.2(6) . . . . ?
C9 N3 C1 N1 15.33(16) . . . . ?
C3 N3 C1 N2 -2.34(10) . . . . ?
C9' N3 C1 N2 -149.0(6) . . . . ?
C9 N3 C1 N2 -167.85(12) . . . . ?
C2 N2 C1 N1 177.73(10) . . . . ?
C4 N2 C1 N1 13.88(15) . . . . ?
C2 N2 C1 N3 1.27(10) . . . . ?
C4 N2 C1 N3 -162.58(8) . . . . ?
C1 N2 C2 C3 0.31(11) . . . . ?
C4 N2 C2 C3 163.13(9) . . . . ?
C1 N2 C2 C7 175.95(9) . . . . ?
C4 N2 C2 C7 -21.23(15) . . . . ?
N2 C2 C3 N3 -1.73(11) . . . . ?
C7 C2 C3 N3 -177.11(9) . . . . ?
N2 C2 C3 C8 176.61(9) . . . . ?
C7 C2 C3 C8 1.24(17) . . . . ?
C1 N3 C3 C2 2.59(11) . . . . ?
C9' N3 C3 C2 155.8(5) . . . . ?
C9 N3 C3 C2 165.56(15) . . . . ?
C1 N3 C3 C8 -175.86(9) . . . . ?
C9' N3 C3 C8 -22.6(5) . . . . ?
C9 N3 C3 C8 -12.89(19) . . . . ?
C1 N2 C4 C6 -130.89(10) . . . . ?
C2 N2 C4 C6 68.29(12) . . . . ?
C1 N2 C4 C5 101.19(10) . . . . ?
C2 N2 C4 C5 -59.63(12) . . . . ?
C1 N3 C9 C32 -145.25(14) . . . . ?
C3 N3 C9 C32 53.0(2) . . . . ?
C1 N3 C9 C11 85.3(2) . . . . ?
C3 N3 C9 C11 -76.4(2) . . . . ?
C1 N3 C9' C11' 42.8(14) . . . . ?
C3 N3 C9' C11' -103.0(12) . . . . ?
C1 N3 C9' C10' -86.6(8) . . . . ?
C3 N3 C9' C10' 127.6(6) . . . . ?
C1 N1 C12 C13 45.16(14) . . . . ?
C1 N1 C12 C17 -139.60(9) . . . . ?
N1 C12 C13 C14 176.54(9) . . . . ?
C17 C12 C13 C14 1.33(15) . . . . ?
C12 C13 C14 C15 -0.98(16) . . . . ?
C13 C14 C15 C16 0.07(17) . . . . ?
C14 C15 C16 C17 0.45(19) . . . . ?
C18 N4 C17 C16 -3.17(18) . . . . ?
C18 N4 C17 C12 175.02(10) . . . . ?
C15 C16 C17 N4 178.05(11) . . . . ?
C15 C16 C17 C12 -0.07(17) . . . . ?
C13 C12 C17 N4 -179.05(9) . . . . ?
N1 C12 C17 N4 5.41(13) . . . . ?
C13 C12 C17 C16 -0.79(14) . . . . ?
N1 C12 C17 C16 -176.34(10) . . . . ?
C17 N4 C18 C23 98.61(13) . . . . ?
C17 N4 C18 C19 -83.47(13) . . . . ?
C23 C18 C19 C20 2.56(15) . . . . ?
N4 C18 C19 C20 -175.33(9) . . . . ?
C23 C18 C19 C24' 174.4(6) . . . . ?
N4 C18 C19 C24' -3.5(7) . . . . ?
C23 C18 C19 C24 -176.0(3) . . . . ?
N4 C18 C19 C24 6.1(3) . . . . ?
C18 C19 C20 C21 -1.39(15) . . . . ?
C24' C19 C20 C21 -172.5(7) . . . . ?
C24 C19 C20 C21 177.3(3) . . . . ?
C19 C20 C21 C22 -0.41(16) . . . . ?
C20 C21 C22 C23 1.09(16) . . . . ?
C21 C22 C23 C18 0.07(16) . . . . ?
C21 C22 C23 C27' -175.1(5) . . . . ?
C21 C22 C23 C27 175.01(18) . . . . ?
C19 C18 C23 C22 -1.92(15) . . . . ?
N4 C18 C23 C22 175.96(9) . . . . ?
C19 C18 C23 C27' 172.8(5) . . . . ?
N4 C18 C23 C27' -9.3(5) . . . . ?
C19 C18 C23 C27 -177.03(18) . . . . ?
N4 C18 C23 C27 0.9(2) . . . . ?
C20 C19 C24 C25 -47.2(5) . . . . ?
C18 C19 C24 C25 131.4(3) . . . . ?
C20 C19 C24 C26 75.2(5) . . . . ?
C18 C19 C24 C26 -106.3(4) . . . . ?
C20 C19 C24' C26' 53.8(14) . . . . ?
C18 C19 C24' C26' -117.5(9) . . . . ?
C20 C19 C24' C25' -70.0(13) . . . . ?
C18 C19 C24' C25' 118.7(9) . . . . ?
C22 C23 C27 C28 -85.8(3) . . . . ?
C18 C23 C27 C28 89.1(3) . . . . ?
C22 C23 C27 C29 37.0(3) . . . . ?
C18 C23 C27 C29 -148.0(2) . . . . ?
C22 C23 C27' C29' 70.8(12) . . . . ?
C18 C23 C27' C29' -104.1(11) . . . . ?
C22 C23 C27' C28' -66.4(9) . . . . ?
C18 C23 C27' C28' 118.8(9) . . . . ?

_refine_diff_density_max         0.192
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.039



# start Validation Reply Form
_vrf_PLAT220_rf68rf              
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        8.1 Ratio 
RESPONSE: Due to disorder.
;
# 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_rf73rf
_database_code_depnum_ccdc_archive 'CCDC 2051406'
loop_
_audit_author_name
_audit_author_address
'Rene Frank'
;Technical University of Braunschweig
Germany
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H41 Al I2 N4'
_chemical_formula_weight         726.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
I I -0.4742 1.8119 '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'
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'

_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                   10.7878(5)
_cell_length_b                   11.4686(5)
_cell_length_c                   13.0738(4)
_cell_angle_alpha                92.946(3)
_cell_angle_beta                 94.350(3)
_cell_angle_gamma                101.494(4)
_cell_volume                     1576.83(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    24191
_cell_measurement_theta_min      2.7980
_cell_measurement_theta_max      30.6390

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_F_000             724
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.057
_exptl_absorpt_coefficient_mu    2.045
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75216
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      101(2
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            63860
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.594
_diffrn_reflns_theta_max         26.371
_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             6454
_reflns_number_gt                5415
_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       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
__computing_structure_solution   
'SHELXT-2014/5 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_computing_structure_refinement  
'SHELXL-2017/1 (G. M. Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_molecular_graphics    'Mercury 3.10, distributed by CCDC'
_computing_publication_material  
'OLEX2 v1.2 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'

_refine_special_details          
;
 All H atoms were placed in idealised positions and refined using a riding
 model, with a common U restrained to be 1.2 (1.5 for methyl groups) times
 the equivalent isotropic displacement parameter of the parent atom.
 Ordered methyl groups were treated as a rigid bodies and allowed to 
 rotate about the E-CH3 bond.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0688P)²+1.3302P] 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         6454
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.1074
_refine_ls_wR_factor_gt          0.1005
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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
I1 I 0.29716(3) 0.38264(2) 0.96285(2) 0.03358(10) Uani 1 1 d . . . . .
I2 I 0.25098(2) 0.57344(2) 0.71393(2) 0.03085(10) Uani 1 1 d . . . . .
Al1 Al 0.30981(9) 0.38158(9) 0.77144(8) 0.0185(2) Uani 1 1 d . . . . .
N1 N 0.4668(3) 0.3664(3) 0.7289(2) 0.0180(6) Uani 1 1 d . . . . .
N2 N 0.6551(3) 0.3397(3) 0.8293(2) 0.0200(6) Uani 1 1 d . . . . .
N3 N 0.6689(3) 0.5049(3) 0.7515(2) 0.0196(6) Uani 1 1 d . . . . .
N4 N 0.2362(3) 0.2419(2) 0.6976(2) 0.0170(5) Uani 1 1 d . . . . .
C1 C 0.5898(3) 0.4036(3) 0.7692(3) 0.0182(6) Uani 1 1 d . . . . .
C4 C 0.5923(3) 0.2261(3) 0.8693(3) 0.0252(8) Uani 1 1 d . . . . .
H4 H 0.501329 0.215680 0.848673 0.030 Uiso 1 1 calc R U . . .
C6 C 0.6365(4) 0.1198(4) 0.8189(3) 0.0345(9) Uani 1 1 d . . . . .
H6A H 0.619073 0.117796 0.745643 0.052 Uiso 1 1 calc R U . . .
H6B H 0.592062 0.047240 0.843846 0.052 Uiso 1 1 calc R U . . .
H6C H 0.726145 0.127711 0.835582 0.052 Uiso 1 1 calc R U . . .
C5 C 0.6068(4) 0.2319(4) 0.9859(3) 0.0346(9) Uani 1 1 d . . . . .
H5A H 0.692538 0.228505 1.009166 0.052 Uiso 1 1 calc R U . . .
H5B H 0.549549 0.165724 1.009749 0.052 Uiso 1 1 calc R U . . .
H5C H 0.587589 0.305179 1.012658 0.052 Uiso 1 1 calc R U . . .
C2 C 0.7801(3) 0.4031(3) 0.8480(3) 0.0231(7) Uani 1 1 d . . . . .
C7 C 0.8816(4) 0.3606(4) 0.9111(4) 0.0372(10) Uani 1 1 d . . . . .
H7A H 0.962663 0.409916 0.902476 0.056 Uiso 1 1 calc R U . . .
H7B H 0.881881 0.279504 0.889033 0.056 Uiso 1 1 calc R U . . .
H7C H 0.865442 0.365053 0.982220 0.056 Uiso 1 1 calc R U . . .
C3 C 0.7887(3) 0.5058(3) 0.8011(3) 0.0223(7) Uani 1 1 d . . . . .
C8 C 0.9005(3) 0.6068(4) 0.8029(3) 0.0312(9) Uani 1 1 d . . . . .
H8A H 0.885148 0.673934 0.843305 0.047 Uiso 1 1 calc R U . . .
H8B H 0.913332 0.628513 0.734022 0.047 Uiso 1 1 calc R U . . .
H8C H 0.974778 0.582703 0.832673 0.047 Uiso 1 1 calc R U . . .
C11 C 0.6996(4) 0.6071(5) 0.5900(3) 0.0389(10) Uani 1 1 d . . . . .
H11A H 0.785096 0.649719 0.608353 0.058 Uiso 1 1 calc R U . . .
H11B H 0.658128 0.650227 0.541726 0.058 Uiso 1 1 calc R U . . .
H11C H 0.700920 0.529442 0.559496 0.058 Uiso 1 1 calc R U . . .
C9 C 0.6279(3) 0.5942(3) 0.6858(3) 0.0224(7) Uani 1 1 d . . . . .
H9 H 0.538540 0.562646 0.662235 0.027 Uiso 1 1 calc R U . . .
C10 C 0.6325(5) 0.7107(4) 0.7477(3) 0.0360(9) Uani 1 1 d . . . . .
H10A H 0.584590 0.695619 0.806244 0.054 Uiso 1 1 calc R U . . .
H10B H 0.596802 0.763937 0.705490 0.054 Uiso 1 1 calc R U . . .
H10C H 0.719121 0.746368 0.770500 0.054 Uiso 1 1 calc R U . . .
C12 C 0.4462(3) 0.2772(3) 0.6460(3) 0.0182(6) Uani 1 1 d . . . . .
C13 C 0.5378(3) 0.2571(3) 0.5818(3) 0.0216(7) Uani 1 1 d . . . . .
H13 H 0.619351 0.303669 0.591718 0.026 Uiso 1 1 calc R U . . .
C14 C 0.5079(3) 0.1678(3) 0.5027(3) 0.0242(7) Uani 1 1 d . . . . .
H14 H 0.569036 0.154381 0.459574 0.029 Uiso 1 1 calc R U . . .
C15 C 0.3857(3) 0.0986(3) 0.4886(3) 0.0234(7) Uani 1 1 d . . . . .
H15 H 0.365983 0.037747 0.436666 0.028 Uiso 1 1 calc R U . . .
C16 C 0.2918(3) 0.1194(3) 0.5517(3) 0.0205(7) Uani 1 1 d . . . . .
H16 H 0.210202 0.072987 0.540853 0.025 Uiso 1 1 calc R U . . .
C17 C 0.3204(3) 0.2089(3) 0.6303(3) 0.0180(6) Uani 1 1 d . . . . .
C18 C 0.1164(3) 0.1619(3) 0.7020(3) 0.0183(7) Uani 1 1 d . . . . .
C23 C 0.1079(4) 0.0682(3) 0.7688(3) 0.0257(8) Uani 1 1 d . . . . .
C27 C 0.2232(4) 0.0451(4) 0.8320(3) 0.0334(9) Uani 1 1 d . . . . .
H27 H 0.291373 0.115759 0.831638 0.040 Uiso 1 1 calc R U . . .
C28 C 0.1976(5) 0.0254(5) 0.9444(4) 0.0458(11) Uani 1 1 d . . . . .
H28A H 0.168346 0.092456 0.973552 0.069 Uiso 1 1 calc R U . . .
H28B H 0.274454 0.017019 0.982686 0.069 Uiso 1 1 calc R U . . .
H28C H 0.133865 -0.045702 0.947135 0.069 Uiso 1 1 calc R U . . .
C29 C 0.2692(4) -0.0611(4) 0.7831(4) 0.0423(11) Uani 1 1 d . . . . .
H29A H 0.202632 -0.130902 0.779769 0.063 Uiso 1 1 calc R U . . .
H29B H 0.342099 -0.074597 0.824011 0.063 Uiso 1 1 calc R U . . .
H29C H 0.291680 -0.044224 0.714992 0.063 Uiso 1 1 calc R U . . .
C22 C -0.0101(4) -0.0075(4) 0.7739(3) 0.0308(8) Uani 1 1 d . . . . .
H22 H -0.016593 -0.069791 0.817257 0.037 Uiso 1 1 calc R U . . .
C21 C -0.1167(4) 0.0084(3) 0.7162(3) 0.0284(8) Uani 1 1 d . . . . .
H21 H -0.194742 -0.041778 0.721749 0.034 Uiso 1 1 calc R U . . .
C20 C -0.1074(3) 0.0995(3) 0.6496(3) 0.0240(7) Uani 1 1 d . . . . .
H20 H -0.179450 0.108946 0.609787 0.029 Uiso 1 1 calc R U . . .
C19 C 0.0080(3) 0.1772(3) 0.6412(3) 0.0193(7) Uani 1 1 d . . . . .
C24 C 0.0117(3) 0.2739(3) 0.5661(3) 0.0223(7) Uani 1 1 d . . . . .
H24 H 0.099886 0.317078 0.566899 0.027 Uiso 1 1 calc R U . . .
C26 C -0.0315(4) 0.2196(4) 0.4566(3) 0.0333(9) Uani 1 1 d . . . . .
H26A H 0.026233 0.171335 0.435105 0.050 Uiso 1 1 calc R U . . .
H26B H -0.032621 0.282353 0.410878 0.050 Uiso 1 1 calc R U . . .
H26C H -0.115243 0.171142 0.455168 0.050 Uiso 1 1 calc R U . . .
C25 C -0.0686(4) 0.3630(4) 0.5978(4) 0.0337(9) Uani 1 1 d . . . . .
H25A H -0.154017 0.321445 0.603711 0.051 Uiso 1 1 calc R U . . .
H25B H -0.068860 0.420308 0.546834 0.051 Uiso 1 1 calc R U . . .
H25C H -0.033441 0.403304 0.662870 0.051 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
I1 Al1 2.5161(10) . ?
I2 Al1 2.5424(10) . ?
Al1 N4 1.829(3) . ?
Al1 N1 1.859(3) . ?
N1 C1 1.367(4) . ?
N1 C12 1.424(4) . ?
N2 C1 1.353(4) . ?
N2 C2 1.396(5) . ?
N2 C4 1.484(5) . ?
N3 C1 1.340(4) . ?
N3 C3 1.399(4) . ?
N3 C9 1.481(4) . ?
N4 C17 1.402(4) . ?
N4 C18 1.436(4) . ?
C4 C5 1.518(6) . ?
C4 C6 1.531(5) . ?
C4 H4 0.9800 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C2 C3 1.345(6) . ?
C2 C7 1.495(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C3 C8 1.494(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C11 C9 1.519(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C9 C10 1.517(6) . ?
C9 H9 0.9800 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C12 C13 1.389(5) . ?
C12 C17 1.420(5) . ?
C13 C14 1.390(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.389(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.402(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.386(5) . ?
C16 H16 0.9300 . ?
C18 C19 1.410(5) . ?
C18 C23 1.413(5) . ?
C23 C22 1.399(5) . ?
C23 C27 1.516(5) . ?
C27 C29 1.532(7) . ?
C27 C28 1.535(6) . ?
C27 H27 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C22 C21 1.375(6) . ?
C22 H22 0.9300 . ?
C21 C20 1.388(5) . ?
C21 H21 0.9300 . ?
C20 C19 1.394(5) . ?
C20 H20 0.9300 . ?
C19 C24 1.515(5) . ?
C24 C25 1.527(5) . ?
C24 C26 1.531(5) . ?
C24 H24 0.9800 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

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
N4 Al1 N1 89.64(13) . . ?
N4 Al1 I1 116.07(10) . . ?
N1 Al1 I1 114.50(10) . . ?
N4 Al1 I2 118.14(10) . . ?
N1 Al1 I2 110.78(10) . . ?
I1 Al1 I2 107.06(4) . . ?
C1 N1 C12 115.7(3) . . ?
C1 N1 Al1 134.7(2) . . ?
C12 N1 Al1 108.3(2) . . ?
C1 N2 C2 108.2(3) . . ?
C1 N2 C4 121.8(3) . . ?
C2 N2 C4 129.9(3) . . ?
C1 N3 C3 108.8(3) . . ?
C1 N3 C9 122.0(3) . . ?
C3 N3 C9 129.2(3) . . ?
C17 N4 C18 117.8(3) . . ?
C17 N4 Al1 110.3(2) . . ?
C18 N4 Al1 131.8(2) . . ?
N3 C1 N2 108.2(3) . . ?
N3 C1 N1 126.5(3) . . ?
N2 C1 N1 125.2(3) . . ?
N2 C4 C5 111.5(3) . . ?
N2 C4 C6 111.1(3) . . ?
C5 C4 C6 113.6(3) . . ?
N2 C4 H4 106.7 . . ?
C5 C4 H4 106.7 . . ?
C6 C4 H4 106.7 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C2 N2 107.7(3) . . ?
C3 C2 C7 128.3(4) . . ?
N2 C2 C7 124.0(4) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C3 N3 107.1(3) . . ?
C2 C3 C8 128.4(3) . . ?
N3 C3 C8 124.5(3) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C9 C10 111.0(3) . . ?
N3 C9 C11 111.4(3) . . ?
C10 C9 C11 114.3(3) . . ?
N3 C9 H9 106.5 . . ?
C10 C9 H9 106.5 . . ?
C11 C9 H9 106.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C12 C17 120.6(3) . . ?
C13 C12 N1 124.7(3) . . ?
C17 C12 N1 114.7(3) . . ?
C12 C13 C14 120.2(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 120.9(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 N4 126.6(3) . . ?
C16 C17 C12 118.7(3) . . ?
N4 C17 C12 114.7(3) . . ?
C19 C18 C23 120.3(3) . . ?
C19 C18 N4 120.5(3) . . ?
C23 C18 N4 119.3(3) . . ?
C22 C23 C18 118.6(3) . . ?
C22 C23 C27 119.4(3) . . ?
C18 C23 C27 122.0(3) . . ?
C23 C27 C29 110.4(4) . . ?
C23 C27 C28 112.2(4) . . ?
C29 C27 C28 110.7(4) . . ?
C23 C27 H27 107.8 . . ?
C29 C27 H27 107.8 . . ?
C28 C27 H27 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C21 C22 C23 121.4(4) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C21 C20 119.7(3) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C20 C19 121.3(3) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C19 C18 118.7(3) . . ?
C20 C19 C24 118.5(3) . . ?
C18 C19 C24 122.7(3) . . ?
C19 C24 C25 111.2(3) . . ?
C19 C24 C26 110.8(3) . . ?
C25 C24 C26 110.8(3) . . ?
C19 C24 H24 108.0 . . ?
C25 C24 H24 108.0 . . ?
C26 C24 H24 108.0 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Al1 N1 C1 -152.2(3) . . . . ?
I1 Al1 N1 C1 -33.5(4) . . . . ?
I2 Al1 N1 C1 87.6(3) . . . . ?
N4 Al1 N1 C12 13.7(2) . . . . ?
I1 Al1 N1 C12 132.43(19) . . . . ?
I2 Al1 N1 C12 -106.4(2) . . . . ?
N1 Al1 N4 C17 -13.4(2) . . . . ?
I1 Al1 N4 C17 -130.69(19) . . . . ?
I2 Al1 N4 C17 100.1(2) . . . . ?
N1 Al1 N4 C18 162.3(3) . . . . ?
I1 Al1 N4 C18 45.0(3) . . . . ?
I2 Al1 N4 C18 -84.2(3) . . . . ?
C3 N3 C1 N2 0.4(4) . . . . ?
C9 N3 C1 N2 178.5(3) . . . . ?
C3 N3 C1 N1 -175.8(3) . . . . ?
C9 N3 C1 N1 2.3(5) . . . . ?
C2 N2 C1 N3 -1.1(4) . . . . ?
C4 N2 C1 N3 175.6(3) . . . . ?
C2 N2 C1 N1 175.1(3) . . . . ?
C4 N2 C1 N1 -8.1(5) . . . . ?
C12 N1 C1 N3 102.2(4) . . . . ?
Al1 N1 C1 N3 -92.6(4) . . . . ?
C12 N1 C1 N2 -73.3(4) . . . . ?
Al1 N1 C1 N2 91.9(4) . . . . ?
C1 N2 C4 C5 -121.2(4) . . . . ?
C2 N2 C4 C5 54.8(5) . . . . ?
C1 N2 C4 C6 111.0(4) . . . . ?
C2 N2 C4 C6 -73.0(5) . . . . ?
C1 N2 C2 C3 1.4(4) . . . . ?
C4 N2 C2 C3 -175.0(3) . . . . ?
C1 N2 C2 C7 -179.6(4) . . . . ?
C4 N2 C2 C7 4.1(6) . . . . ?
N2 C2 C3 N3 -1.1(4) . . . . ?
C7 C2 C3 N3 179.9(4) . . . . ?
N2 C2 C3 C8 176.4(4) . . . . ?
C7 C2 C3 C8 -2.6(7) . . . . ?
C1 N3 C3 C2 0.5(4) . . . . ?
C9 N3 C3 C2 -177.4(3) . . . . ?
C1 N3 C3 C8 -177.2(3) . . . . ?
C9 N3 C3 C8 5.0(6) . . . . ?
C1 N3 C9 C10 115.8(4) . . . . ?
C3 N3 C9 C10 -66.6(5) . . . . ?
C1 N3 C9 C11 -115.6(4) . . . . ?
C3 N3 C9 C11 62.0(5) . . . . ?
C1 N1 C12 C13 -24.0(5) . . . . ?
Al1 N1 C12 C13 167.0(3) . . . . ?
C1 N1 C12 C17 157.7(3) . . . . ?
Al1 N1 C12 C17 -11.3(3) . . . . ?
C17 C12 C13 C14 -1.6(5) . . . . ?
N1 C12 C13 C14 -179.8(3) . . . . ?
C12 C13 C14 C15 -0.1(5) . . . . ?
C13 C14 C15 C16 1.3(5) . . . . ?
C14 C15 C16 C17 -0.8(5) . . . . ?
C15 C16 C17 N4 178.3(3) . . . . ?
C15 C16 C17 C12 -0.9(5) . . . . ?
C18 N4 C17 C16 14.3(5) . . . . ?
Al1 N4 C17 C16 -169.4(3) . . . . ?
C18 N4 C17 C12 -166.5(3) . . . . ?
Al1 N4 C17 C12 9.8(3) . . . . ?
C13 C12 C17 C16 2.1(5) . . . . ?
N1 C12 C17 C16 -179.6(3) . . . . ?
C13 C12 C17 N4 -177.2(3) . . . . ?
N1 C12 C17 N4 1.2(4) . . . . ?
C17 N4 C18 C19 -94.2(4) . . . . ?
Al1 N4 C18 C19 90.3(4) . . . . ?
C17 N4 C18 C23 86.3(4) . . . . ?
Al1 N4 C18 C23 -89.2(4) . . . . ?
C19 C18 C23 C22 -0.8(5) . . . . ?
N4 C18 C23 C22 178.6(3) . . . . ?
C19 C18 C23 C27 177.2(3) . . . . ?
N4 C18 C23 C27 -3.3(5) . . . . ?
C22 C23 C27 C29 75.5(5) . . . . ?
C18 C23 C27 C29 -102.5(4) . . . . ?
C22 C23 C27 C28 -48.4(5) . . . . ?
C18 C23 C27 C28 133.5(4) . . . . ?
C18 C23 C22 C21 -0.4(6) . . . . ?
C27 C23 C22 C21 -178.5(4) . . . . ?
C23 C22 C21 C20 1.4(6) . . . . ?
C22 C21 C20 C19 -1.2(6) . . . . ?
C21 C20 C19 C18 -0.1(5) . . . . ?
C21 C20 C19 C24 179.3(3) . . . . ?
C23 C18 C19 C20 1.1(5) . . . . ?
N4 C18 C19 C20 -178.4(3) . . . . ?
C23 C18 C19 C24 -178.3(3) . . . . ?
N4 C18 C19 C24 2.2(5) . . . . ?
C20 C19 C24 C25 64.9(4) . . . . ?
C18 C19 C24 C25 -115.7(4) . . . . ?
C20 C19 C24 C26 -58.8(4) . . . . ?
C18 C19 C24 C26 120.6(4) . . . . ?

_refine_diff_density_max         1.807
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.143



####################################################################### 
# 
# 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_rf100rf
_database_code_depnum_ccdc_archive 'CCDC 2051407'
loop_
_audit_author_name
_audit_author_address
'Rene Frank'
;Technical University of Braunschweig
Germany
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H94 Al2 N8'
_chemical_formula_weight         1101.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   22.5974(2)
_cell_length_b                   10.01899(9)
_cell_length_c                   28.1598(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.7266(10)
_cell_angle_gamma                90
_cell_volume                     6264.05(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(2)
_cell_measurement_reflns_used    45378
_cell_measurement_theta_min      3.2010
_cell_measurement_theta_max      77.3880

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_F_000             2384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    0.778
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            62577
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.195
_diffrn_reflns_theta_max         77.622
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6604
_reflns_number_gt                6199
_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       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_structure_solution    
'SHELXT-2014/5 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_computing_structure_refinement  
'SHELXL-2017/1 (G. M. Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_molecular_graphics    'Mercury 3.10, distributed by CCDC'
_computing_publication_material  
'OLEX2 v1.2 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'

_refine_special_details          
;
 All H atoms were placed in idealised positions and refined using a riding
 model, with a common U restrained to be 1.2 (1.5 for methyl groups) times
 the equivalent isotropic displacement parameter of the parent atom.
 Ordered methyl groups were treated as a rigid bodies and allowed to 
 rotate about the E-CH3 bond.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_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+6.6745P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         6604
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0986
_refine_ls_wR_factor_gt          0.0972
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
Al1 Al 0.74772(2) 0.72005(3) 0.54446(2) 0.01405(9) Uani 1 1 d . . . . .
N1 N 0.75516(4) 0.62146(9) 0.49104(3) 0.01530(18) Uani 1 1 d . . . . .
N2 N 0.67694(4) 0.55227(9) 0.60626(3) 0.01673(19) Uani 1 1 d . . . . .
N3 N 0.62893(4) 0.73186(10) 0.58013(3) 0.0184(2) Uani 1 1 d . . . . .
N4 N 0.69591(4) 0.70357(9) 0.40547(3) 0.01673(19) Uani 1 1 d . . . . .
C1 C 0.67834(5) 0.65847(11) 0.57671(4) 0.0166(2) Uani 1 1 d . . . . .
C2 C 0.62714(5) 0.56012(12) 0.62878(4) 0.0201(2) Uani 1 1 d . . . . .
C3 C 0.59707(5) 0.67319(12) 0.61248(4) 0.0205(2) Uani 1 1 d . . . . .
C4 C 0.72223(5) 0.44317(11) 0.61032(4) 0.0191(2) Uani 1 1 d . . . . .
H4 H 0.749120 0.464942 0.587844 0.023 Uiso 1 1 calc R U . . .
C5 C 0.76135(6) 0.43584(13) 0.66050(5) 0.0266(3) Uani 1 1 d . . . . .
H5A H 0.778427 0.522067 0.669344 0.040 Uiso 1 1 calc R U . . .
H5B H 0.793104 0.372280 0.660349 0.040 Uiso 1 1 calc R U . . .
H5C H 0.737175 0.408544 0.683431 0.040 Uiso 1 1 calc R U . . .
C6 C 0.69358(6) 0.30897(12) 0.59442(4) 0.0233(2) Uani 1 1 d . . . . .
H6A H 0.671729 0.277135 0.618301 0.035 Uiso 1 1 calc R U . . .
H6B H 0.724483 0.245986 0.590876 0.035 Uiso 1 1 calc R U . . .
H6C H 0.666486 0.319198 0.564056 0.035 Uiso 1 1 calc R U . . .
C7 C 0.61185(6) 0.46343(14) 0.66489(5) 0.0279(3) Uani 1 1 d . . . . .
H7A H 0.609808 0.374997 0.651556 0.042 Uiso 1 1 calc R U . . .
H7B H 0.573588 0.486574 0.672750 0.042 Uiso 1 1 calc R U . . .
H7C H 0.642307 0.466447 0.693612 0.042 Uiso 1 1 calc R U . . .
C8 C 0.54101(6) 0.72758(14) 0.62619(5) 0.0287(3) Uani 1 1 d . . . . .
H8A H 0.544826 0.822438 0.630504 0.043 Uiso 1 1 calc R U . . .
H8B H 0.535024 0.686976 0.655809 0.043 Uiso 1 1 calc R U . . .
H8C H 0.507174 0.708258 0.601056 0.043 Uiso 1 1 calc R U . . .
C9 C 0.61217(6) 0.85302(12) 0.55009(5) 0.0242(3) Uani 1 1 d . . . . .
H9 H 0.637265 0.852238 0.525204 0.029 Uiso 1 1 calc R U . . .
C10 C 0.62675(8) 0.98104(15) 0.57800(6) 0.0432(4) Uani 1 1 d . . . . .
H10A H 0.605464 0.983395 0.604482 0.065 Uiso 1 1 calc R U . . .
H10B H 0.614759 1.055721 0.557051 0.065 Uiso 1 1 calc R U . . .
H10C H 0.669291 0.985494 0.590221 0.065 Uiso 1 1 calc R U . . .
C11 C 0.54753(7) 0.84680(15) 0.52353(5) 0.0349(3) Uani 1 1 d . . . . .
H11A H 0.539004 0.758867 0.510500 0.052 Uiso 1 1 calc R U . . .
H11B H 0.541577 0.910776 0.497696 0.052 Uiso 1 1 calc R U . . .
H11C H 0.521019 0.866817 0.545536 0.052 Uiso 1 1 calc R U . . .
C12 C 0.71847(5) 0.52721(11) 0.46393(4) 0.0155(2) Uani 1 1 d . . . . .
C13 C 0.71156(5) 0.39463(12) 0.47705(4) 0.0185(2) Uani 1 1 d . . . . .
H13 H 0.733898 0.363156 0.505975 0.022 Uiso 1 1 calc R U . . .
C14 C 0.67202(5) 0.30772(12) 0.44796(4) 0.0208(2) Uani 1 1 d . . . . .
H14 H 0.668262 0.219920 0.457697 0.025 Uiso 1 1 calc R U . . .
C15 C 0.63849(5) 0.35229(12) 0.40469(4) 0.0207(2) Uani 1 1 d . . . . .
H15 H 0.611784 0.294907 0.385522 0.025 Uiso 1 1 calc R U . . .
C16 C 0.64490(5) 0.48409(12) 0.38985(4) 0.0196(2) Uani 1 1 d . . . . .
H16 H 0.622100 0.513979 0.360864 0.024 Uiso 1 1 calc R U . . .
C17 C 0.68500(5) 0.57081(11) 0.41799(4) 0.0165(2) Uani 1 1 d . . . . .
C18 C 0.66864(5) 0.74268(11) 0.35757(4) 0.0192(2) Uani 1 1 d . . . . .
C19 C 0.69548(6) 0.70886(12) 0.31759(4) 0.0231(2) Uani 1 1 d . . . . .
C20 C 0.66778(7) 0.75095(14) 0.27145(4) 0.0289(3) Uani 1 1 d . . . . .
H20 H 0.685580 0.730231 0.245133 0.035 Uiso 1 1 calc R U . . .
C21 C 0.61465(7) 0.82252(14) 0.26401(5) 0.0326(3) Uani 1 1 d . . . . .
H21 H 0.597080 0.850151 0.233065 0.039 Uiso 1 1 calc R U . . .
C22 C 0.58778(6) 0.85278(13) 0.30295(5) 0.0295(3) Uani 1 1 d . . . . .
H22 H 0.551812 0.900341 0.297873 0.035 Uiso 1 1 calc R U . . .
C23 C 0.61369(6) 0.81317(12) 0.34984(4) 0.0221(2) Uani 1 1 d . . . . .
C24 C 0.75346(6) 0.62916(14) 0.32308(4) 0.0281(3) Uani 1 1 d . . . . .
H24 H 0.771642 0.627999 0.357499 0.034 Uiso 1 1 calc R U . . .
C25 C 0.79911(7) 0.69186(16) 0.29591(5) 0.0356(3) Uani 1 1 d . . . . .
H25A H 0.784942 0.683014 0.261735 0.053 Uiso 1 1 calc R U . . .
H25B H 0.837157 0.647223 0.304778 0.053 Uiso 1 1 calc R U . . .
H25C H 0.803900 0.784711 0.304147 0.053 Uiso 1 1 calc R U . . .
C26 C 0.74197(7) 0.48401(14) 0.30674(5) 0.0354(3) Uani 1 1 d . . . . .
H26A H 0.715681 0.442508 0.325496 0.053 Uiso 1 1 calc R U . . .
H26B H 0.779515 0.436561 0.311331 0.053 Uiso 1 1 calc R U . . .
H26C H 0.723525 0.482037 0.273159 0.053 Uiso 1 1 calc R U . . .
C27 C 0.58298(5) 0.84901(12) 0.39180(5) 0.0238(3) Uani 1 1 d . . . . .
H27 H 0.598143 0.788016 0.418500 0.029 Uiso 1 1 calc R U . . .
C28 C 0.60015(8) 0.99049(15) 0.40899(6) 0.0414(4) Uani 1 1 d . . . . .
H28A H 0.642962 0.995722 0.419788 0.062 Uiso 1 1 calc R U . . .
H28B H 0.580206 1.012895 0.435187 0.062 Uiso 1 1 calc R U . . .
H28C H 0.588099 1.051928 0.382816 0.062 Uiso 1 1 calc R U . . .
C29 C 0.51450(6) 0.83389(19) 0.37970(6) 0.0413(4) Uani 1 1 d . . . . .
H29A H 0.497839 0.901850 0.357082 0.062 Uiso 1 1 calc R U . . .
H29B H 0.498227 0.842781 0.408691 0.062 Uiso 1 1 calc R U . . .
H29C H 0.504437 0.747555 0.365717 0.062 Uiso 1 1 calc R U . . .
C30 C 0.55805(6) 0.46418(17) 0.49576(6) 0.0401(4) Uani 1 1 d . . . . .
H30 H 0.597078 0.440283 0.493132 0.048 Uiso 1 1 calc R U . . .
C31 C 0.53596(7) 0.43181(17) 0.53719(6) 0.0396(4) Uani 1 1 d . . . . .
H31 H 0.560144 0.385547 0.562163 0.048 Uiso 1 1 calc R U . . .
C32 C 0.47796(7) 0.46830(17) 0.54139(6) 0.0400(4) Uani 1 1 d . . . . .
H32 H 0.463391 0.447201 0.569250 0.048 Uiso 1 1 calc R U . . .
C33 C 0.53059(10) 0.77596(19) 0.76062(6) 0.0590(5) Uani 1 1 d . . . . .
H33 H 0.551192 0.856014 0.767647 0.071 Uiso 1 1 calc R U . . .
C34 C 0.55985(8) 0.6561(2) 0.77096(6) 0.0503(5) Uani 1 1 d . . . . .
H34 H 0.600451 0.654716 0.785128 0.060 Uiso 1 1 calc R U . . .
C35 C 0.52953(9) 0.54042(18) 0.76051(6) 0.0486(4) Uani 1 1 d . . . . .
H35 H 0.549445 0.459674 0.767835 0.058 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 1.8332(9) . ?
Al1 N1 1.8710(10) 7_666 ?
Al1 N4 1.8782(10) 7_666 ?
Al1 C1 2.0479(11) . ?
Al1 Al1 2.5954(6) 7_666 ?
N1 C12 1.3879(14) . ?
N2 C1 1.3548(14) . ?
N2 C2 1.3930(14) . ?
N2 C4 1.4872(14) . ?
N3 C1 1.3552(15) . ?
N3 C3 1.3922(15) . ?
N3 C9 1.4877(15) . ?
N4 C17 1.4095(14) . ?
N4 C18 1.4294(14) . ?
C2 C3 1.3562(17) . ?
C2 C7 1.4909(16) . ?
C3 C8 1.4943(16) . ?
C4 C5 1.5227(17) . ?
C4 C6 1.5230(16) . ?
C4 H4 0.9800 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.508(2) . ?
C9 C11 1.5133(18) . ?
C9 H9 0.9800 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.3952(16) . ?
C12 C17 1.4396(15) . ?
C13 C14 1.3982(16) . ?
C13 H13 0.9300 . ?
C14 C15 1.3835(17) . ?
C14 H14 0.9300 . ?
C15 C16 1.4007(17) . ?
C15 H15 0.9300 . ?
C16 C17 1.3916(16) . ?
C16 H16 0.9300 . ?
C18 C23 1.4098(17) . ?
C18 C19 1.4156(17) . ?
C19 C20 1.3983(17) . ?
C19 C24 1.5174(18) . ?
C20 C21 1.381(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.382(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.3985(17) . ?
C22 H22 0.9300 . ?
C23 C27 1.5205(18) . ?
C24 C25 1.529(2) . ?
C24 C26 1.5328(19) . ?
C24 H24 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.5245(18) . ?
C27 C29 1.5288(18) . ?
C27 H27 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C32 1.377(2) 5_666 ?
C30 C31 1.390(2) . ?
C30 H30 0.9300 . ?
C31 C32 1.387(2) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.376(3) . ?
C33 C33 1.401(5) 2_656 ?
C33 H33 0.9300 . ?
C34 C35 1.351(3) . ?
C34 H34 0.9300 . ?
C35 C35 1.356(4) 2_656 ?
C35 H35 0.9300 . ?

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 N1 91.05(4) . 7_666 ?
N1 Al1 N4 133.05(4) . 7_666 ?
N1 Al1 N4 90.38(4) 7_666 7_666 ?
N1 Al1 C1 113.34(4) . . ?
N1 Al1 C1 122.63(4) 7_666 . ?
N4 Al1 C1 104.95(4) 7_666 . ?
N1 Al1 Al1 46.12(3) . 7_666 ?
N1 Al1 Al1 44.93(3) 7_666 7_666 ?
N4 Al1 Al1 119.14(3) 7_666 7_666 ?
C1 Al1 Al1 131.96(4) . 7_666 ?
C12 N1 Al1 132.95(7) . . ?
C12 N1 Al1 109.01(7) . 7_666 ?
Al1 N1 Al1 88.95(4) . 7_666 ?
C1 N2 C2 110.39(9) . . ?
C1 N2 C4 122.01(9) . . ?
C2 N2 C4 127.53(9) . . ?
C1 N3 C3 110.52(10) . . ?
C1 N3 C9 121.89(9) . . ?
C3 N3 C9 127.50(10) . . ?
C17 N4 C18 115.47(9) . . ?
C17 N4 Al1 108.81(7) . 7_666 ?
C18 N4 Al1 135.22(8) . 7_666 ?
N2 C1 N3 105.59(9) . . ?
N2 C1 Al1 128.05(8) . . ?
N3 C1 Al1 125.23(8) . . ?
C3 C2 N2 106.82(10) . . ?
C3 C2 C7 127.48(11) . . ?
N2 C2 C7 125.68(11) . . ?
C2 C3 N3 106.66(10) . . ?
C2 C3 C8 127.78(11) . . ?
N3 C3 C8 125.56(11) . . ?
N2 C4 C5 112.28(10) . . ?
N2 C4 C6 112.18(9) . . ?
C5 C4 C6 111.82(10) . . ?
N2 C4 H4 106.7 . . ?
C5 C4 H4 106.7 . . ?
C6 C4 H4 106.7 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C10 112.94(11) . . ?
N3 C9 C11 111.57(11) . . ?
C10 C9 C11 112.93(12) . . ?
N3 C9 H9 106.3 . . ?
C10 C9 H9 106.3 . . ?
C11 C9 H9 106.3 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C13 125.94(10) . . ?
N1 C12 C17 116.61(10) . . ?
C13 C12 C17 117.44(10) . . ?
C12 C13 C14 121.92(11) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C15 C14 C13 120.02(11) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 119.80(11) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 120.75(11) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 N4 124.92(10) . . ?
C16 C17 C12 119.98(10) . . ?
N4 C17 C12 115.09(10) . . ?
C23 C18 C19 119.51(11) . . ?
C23 C18 N4 119.72(11) . . ?
C19 C18 N4 120.76(11) . . ?
C20 C19 C18 118.87(12) . . ?
C20 C19 C24 118.81(11) . . ?
C18 C19 C24 122.32(11) . . ?
C21 C20 C19 121.58(13) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 119.45(12) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C21 C22 C23 121.21(13) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C18 119.33(12) . . ?
C22 C23 C27 119.69(11) . . ?
C18 C23 C27 120.97(10) . . ?
C19 C24 C25 112.52(12) . . ?
C19 C24 C26 111.96(12) . . ?
C25 C24 C26 109.39(11) . . ?
C19 C24 H24 107.6 . . ?
C25 C24 H24 107.6 . . ?
C26 C24 H24 107.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C28 109.90(11) . . ?
C23 C27 C29 113.13(11) . . ?
C28 C27 C29 110.49(12) . . ?
C23 C27 H27 107.7 . . ?
C28 C27 H27 107.7 . . ?
C29 C27 H27 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C30 C31 119.89(14) 5_666 . ?
C32 C30 H30 120.1 5_666 . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 120.18(16) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C30 C32 C31 119.93(16) 5_666 . ?
C30 C32 H32 120.0 5_666 . ?
C31 C32 H32 120.0 . . ?
C34 C33 C33 119.19(12) . 2_656 ?
C34 C33 H33 120.4 . . ?
C33 C33 H33 120.4 2_656 . ?
C35 C34 C33 119.91(17) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C35 120.89(11) . 2_656 ?
C34 C35 H35 119.6 . . ?
C35 C35 H35 119.6 2_656 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Al1 N1 C12 -115.34(11) 7_666 . . . ?
N4 Al1 N1 C12 153.16(9) 7_666 . . . ?
C1 Al1 N1 C12 11.20(12) . . . . ?
Al1 Al1 N1 C12 -115.34(11) 7_666 . . . ?
N1 Al1 N1 Al1 -0.001(1) 7_666 . . 7_666 ?
N4 Al1 N1 Al1 -91.50(6) 7_666 . . 7_666 ?
C1 Al1 N1 Al1 126.54(5) . . . 7_666 ?
C2 N2 C1 N3 -0.91(12) . . . . ?
C4 N2 C1 N3 176.39(9) . . . . ?
C2 N2 C1 Al1 167.35(8) . . . . ?
C4 N2 C1 Al1 -15.35(15) . . . . ?
C3 N3 C1 N2 1.10(12) . . . . ?
C9 N3 C1 N2 -175.68(10) . . . . ?
C3 N3 C1 Al1 -167.58(8) . . . . ?
C9 N3 C1 Al1 15.64(15) . . . . ?
C1 N2 C2 C3 0.39(13) . . . . ?
C4 N2 C2 C3 -176.73(10) . . . . ?
C1 N2 C2 C7 -177.99(11) . . . . ?
C4 N2 C2 C7 4.90(19) . . . . ?
N2 C2 C3 N3 0.29(13) . . . . ?
C7 C2 C3 N3 178.63(12) . . . . ?
N2 C2 C3 C8 -179.16(12) . . . . ?
C7 C2 C3 C8 -0.8(2) . . . . ?
C1 N3 C3 C2 -0.88(13) . . . . ?
C9 N3 C3 C2 175.67(11) . . . . ?
C1 N3 C3 C8 178.58(11) . . . . ?
C9 N3 C3 C8 -4.86(19) . . . . ?
C1 N2 C4 C5 114.95(12) . . . . ?
C2 N2 C4 C5 -68.24(14) . . . . ?
C1 N2 C4 C6 -118.11(11) . . . . ?
C2 N2 C4 C6 58.70(15) . . . . ?
C1 N3 C9 C10 -104.03(14) . . . . ?
C3 N3 C9 C10 79.77(16) . . . . ?
C1 N3 C9 C11 127.49(12) . . . . ?
C3 N3 C9 C11 -48.71(16) . . . . ?
Al1 N1 C12 C13 -76.73(15) . . . . ?
Al1 N1 C12 C13 176.15(9) 7_666 . . . ?
Al1 N1 C12 C17 103.75(11) . . . . ?
Al1 N1 C12 C17 -3.36(11) 7_666 . . . ?
N1 C12 C13 C14 178.01(10) . . . . ?
C17 C12 C13 C14 -2.48(16) . . . . ?
C12 C13 C14 C15 0.22(17) . . . . ?
C13 C14 C15 C16 0.86(18) . . . . ?
C14 C15 C16 C17 0.46(18) . . . . ?
C15 C16 C17 N4 178.00(11) . . . . ?
C15 C16 C17 C12 -2.79(17) . . . . ?
C18 N4 C17 C16 -8.07(16) . . . . ?
Al1 N4 C17 C16 178.84(9) 7_666 . . . ?
C18 N4 C17 C12 172.69(10) . . . . ?
Al1 N4 C17 C12 -0.40(11) 7_666 . . . ?
N1 C12 C17 C16 -176.71(10) . . . . ?
C13 C12 C17 C16 3.74(16) . . . . ?
N1 C12 C17 N4 2.58(14) . . . . ?
C13 C12 C17 N4 -176.98(9) . . . . ?
C17 N4 C18 C23 97.93(12) . . . . ?
Al1 N4 C18 C23 -91.38(14) 7_666 . . . ?
C17 N4 C18 C19 -80.65(14) . . . . ?
Al1 N4 C18 C19 90.04(14) 7_666 . . . ?
C23 C18 C19 C20 2.43(17) . . . . ?
N4 C18 C19 C20 -179.00(11) . . . . ?
C23 C18 C19 C24 -177.92(11) . . . . ?
N4 C18 C19 C24 0.66(18) . . . . ?
C18 C19 C20 C21 -1.0(2) . . . . ?
C24 C19 C20 C21 179.30(13) . . . . ?
C19 C20 C21 C22 -0.5(2) . . . . ?
C20 C21 C22 C23 0.5(2) . . . . ?
C21 C22 C23 C18 0.87(19) . . . . ?
C21 C22 C23 C27 179.65(12) . . . . ?
C19 C18 C23 C22 -2.35(17) . . . . ?
N4 C18 C23 C22 179.06(11) . . . . ?
C19 C18 C23 C27 178.89(11) . . . . ?
N4 C18 C23 C27 0.30(17) . . . . ?
C20 C19 C24 C25 47.54(16) . . . . ?
C18 C19 C24 C25 -132.12(12) . . . . ?
C20 C19 C24 C26 -76.15(15) . . . . ?
C18 C19 C24 C26 104.19(13) . . . . ?
C22 C23 C27 C28 -83.29(15) . . . . ?
C18 C23 C27 C28 95.47(14) . . . . ?
C22 C23 C27 C29 40.73(17) . . . . ?
C18 C23 C27 C29 -140.51(13) . . . . ?
C32 C30 C31 C32 -0.5(3) 5_666 . . . ?
C30 C31 C32 C30 0.5(3) . . . 5_666 ?
C33 C33 C34 C35 0.1(3) 2_656 . . . ?
C33 C34 C35 C35 0.6(3) . . . 2_656 ?

_refine_diff_density_max         0.367
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.041



####################################################################### 
# 
# 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_rf94rf
_database_code_depnum_ccdc_archive 'CCDC 2051404'
loop_
_audit_author_name
_audit_author_address
'Rene Frank'
;Technical University of Braunschweig
Germany
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H41 Ga N4'
_chemical_formula_weight         515.38

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'

_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                   29.0327(7)
_cell_length_b                   9.5324(2)
_cell_length_c                   20.7873(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.762(2)
_cell_angle_gamma                90
_cell_volume                     5712.9(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    17062
_cell_measurement_theta_min      2.9860
_cell_measurement_theta_max      29.0520

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_F_000             2192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.135
_exptl_absorpt_coefficient_mu    0.985
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            66758
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.490
_diffrn_reflns_theta_max         26.370
_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             5829
_reflns_number_gt                4632
_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       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_structure_solution    
'SHELXT-2014/5 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_computing_structure_refinement  
'SHELXL-2017/1 (G. M. Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_molecular_graphics    'Mercury 3.10, distributed by CCDC'
_computing_publication_material  
'OLEX2 v1.2 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'

_refine_special_details          
;
 All H atoms were placed in idealised positions and refined using a riding
 model, with a common U restrained to be 1.2 (1.5 for methyl groups) times
 the equivalent isotropic displacement parameter of the parent atom.
 Ordered methyl groups were treated as a rigid bodies and allowed to 
 rotate about the E-CH3 bond.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²+11.7125P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         5829
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.0960
_refine_ls_wR_factor_gt          0.0893
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.42631(2) 0.17918(3) 0.37241(2) 0.02914(9) Uani 1 1 d . . . . .
N1 N 0.41206(6) 0.2727(2) 0.45726(9) 0.0224(4) Uani 1 1 d . . . . .
N2 N 0.39244(7) 0.1384(2) 0.54961(9) 0.0239(4) Uani 1 1 d . . . . .
N3 N 0.46322(6) 0.21906(19) 0.55356(9) 0.0216(4) Uani 1 1 d . . . . .
N4 N 0.37642(6) 0.30736(19) 0.33884(9) 0.0217(4) Uani 1 1 d . . . . .
C1 C 0.42164(8) 0.2156(2) 0.51705(11) 0.0218(5) Uani 1 1 d . . . . .
C2 C 0.41675(9) 0.0929(2) 0.60793(11) 0.0260(5) Uani 1 1 d . . . . .
C3 C 0.46057(8) 0.1428(2) 0.61031(11) 0.0247(5) Uani 1 1 d . . . . .
C4 C 0.34456(8) 0.1035(3) 0.52121(12) 0.0278(5) Uani 1 1 d . . . . .
H4 H 0.338251 0.159009 0.481466 0.033 Uiso 1 1 calc R U . . .
C5 C 0.34064(9) -0.0504(3) 0.50113(14) 0.0348(6) Uani 1 1 d . . . . .
H5A H 0.362909 -0.070634 0.471746 0.052 Uiso 1 1 calc R U . . .
H5B H 0.309963 -0.068584 0.480187 0.052 Uiso 1 1 calc R U . . .
H5C H 0.346576 -0.108724 0.538839 0.052 Uiso 1 1 calc R U . . .
C6 C 0.30864(9) 0.1467(3) 0.56529(15) 0.0418(7) Uani 1 1 d . . . . .
H6A H 0.278164 0.139962 0.541943 0.063 Uiso 1 1 calc R U . . .
H6B H 0.314353 0.241591 0.579459 0.063 Uiso 1 1 calc R U . . .
H6C H 0.310784 0.085612 0.602256 0.063 Uiso 1 1 calc R U . . .
C7 C 0.39627(10) 0.0075(3) 0.65774(13) 0.0378(6) Uani 1 1 d . . . . .
H7A H 0.373464 0.062244 0.676398 0.057 Uiso 1 1 calc R U . . .
H7B H 0.420313 -0.019835 0.691079 0.057 Uiso 1 1 calc R U . . .
H7C H 0.381879 -0.074764 0.637733 0.057 Uiso 1 1 calc R U . . .
C8 C 0.49912(9) 0.1309(3) 0.66387(12) 0.0311(6) Uani 1 1 d . . . . .
H8A H 0.527378 0.108864 0.646282 0.047 Uiso 1 1 calc R U . . .
H8B H 0.492207 0.057893 0.693049 0.047 Uiso 1 1 calc R U . . .
H8C H 0.502658 0.218355 0.686837 0.047 Uiso 1 1 calc R U . . .
C9 C 0.50414(8) 0.2895(2) 0.53127(12) 0.0266(5) Uani 1 1 d . . . . .
H9 H 0.492575 0.345496 0.493223 0.032 Uiso 1 1 calc R U . . .
C10 C 0.53753(9) 0.1827(3) 0.50877(14) 0.0363(6) Uani 1 1 d . . . . .
H10A H 0.548907 0.123155 0.544387 0.054 Uiso 1 1 calc R U . . .
H10B H 0.563082 0.230500 0.493073 0.054 Uiso 1 1 calc R U . . .
H10C H 0.521724 0.126799 0.474623 0.054 Uiso 1 1 calc R U . . .
C11 C 0.52743(9) 0.3914(3) 0.58137(14) 0.0372(6) Uani 1 1 d . . . . .
H11A H 0.504324 0.449939 0.597223 0.056 Uiso 1 1 calc R U . . .
H11B H 0.549076 0.448875 0.561749 0.056 Uiso 1 1 calc R U . . .
H11C H 0.543566 0.339714 0.616728 0.056 Uiso 1 1 calc R U . . .
C12 C 0.37723(7) 0.3758(2) 0.44793(11) 0.0213(5) Uani 1 1 d . . . . .
C13 C 0.36208(8) 0.4583(2) 0.49636(11) 0.0272(5) Uani 1 1 d . . . . .
H13 H 0.374643 0.445461 0.539209 0.033 Uiso 1 1 calc R U . . .
C14 C 0.32825(9) 0.5601(3) 0.48115(12) 0.0346(6) Uani 1 1 d . . . . .
H14 H 0.318450 0.615884 0.513618 0.042 Uiso 1 1 calc R U . . .
C15 C 0.30927(9) 0.5778(3) 0.41770(13) 0.0355(6) Uani 1 1 d . . . . .
H15 H 0.286483 0.645471 0.407616 0.043 Uiso 1 1 calc R U . . .
C16 C 0.32381(8) 0.4959(3) 0.36866(11) 0.0277(5) Uani 1 1 d . . . . .
H16 H 0.310495 0.508537 0.326135 0.033 Uiso 1 1 calc R U . . .
C17 C 0.35829(7) 0.3945(2) 0.38274(11) 0.0205(5) Uani 1 1 d . . . . .
C18 C 0.35250(8) 0.2981(2) 0.27493(11) 0.0217(5) Uani 1 1 d . . . . .
C19 C 0.31617(8) 0.2002(2) 0.26238(11) 0.0236(5) Uani 1 1 d . . . . .
C20 C 0.29347(8) 0.1901(2) 0.19961(11) 0.0255(5) Uani 1 1 d . . . . .
H20 H 0.269467 0.125857 0.190760 0.031 Uiso 1 1 calc R U . . .
C21 C 0.30597(8) 0.2738(3) 0.15041(11) 0.0264(5) Uani 1 1 d . . . . .
H21 H 0.290123 0.267000 0.108960 0.032 Uiso 1 1 calc R U . . .
C22 C 0.34212(8) 0.3677(3) 0.16295(12) 0.0286(5) Uani 1 1 d . . . . .
H22 H 0.350742 0.422696 0.129402 0.034 Uiso 1 1 calc R U . . .
C23 C 0.36587(8) 0.3817(3) 0.22459(11) 0.0260(5) Uani 1 1 d . . . . .
C24 C 0.30154(9) 0.1057(3) 0.31519(12) 0.0304(6) Uani 1 1 d . . . . .
H24 H 0.321230 0.128998 0.355342 0.036 Uiso 1 1 calc R U . . .
C25 C 0.30928(13) -0.0479(3) 0.30128(17) 0.0540(9) Uani 1 1 d . . . . .
H25A H 0.290848 -0.073919 0.261687 0.081 Uiso 1 1 calc R U . . .
H25B H 0.300418 -0.103791 0.336224 0.081 Uiso 1 1 calc R U . . .
H25C H 0.341466 -0.063332 0.297127 0.081 Uiso 1 1 calc R U . . .
C26 C 0.25174(11) 0.1329(4) 0.32686(16) 0.0535(8) Uani 1 1 d . . . . .
H26A H 0.247579 0.231279 0.334305 0.080 Uiso 1 1 calc R U . . .
H26B H 0.244856 0.080829 0.364078 0.080 Uiso 1 1 calc R U . . .
H26C H 0.231258 0.103956 0.289597 0.080 Uiso 1 1 calc R U . . .
C27 C 0.40574(9) 0.4855(3) 0.23642(13) 0.0371(6) Uani 1 1 d . . . . .
H27 H 0.419239 0.475597 0.281663 0.045 Uiso 1 1 calc R U . . .
C28 C 0.44358(11) 0.4531(5) 0.19394(18) 0.0663(11) Uani 1 1 d . . . . .
H28A H 0.453723 0.357878 0.200998 0.099 Uiso 1 1 calc R U . . .
H28B H 0.469294 0.515427 0.204755 0.099 Uiso 1 1 calc R U . . .
H28C H 0.431618 0.465433 0.149250 0.099 Uiso 1 1 calc R U . . .
C29 C 0.38912(13) 0.6365(3) 0.2267(2) 0.0651(10) Uani 1 1 d . . . . .
H29A H 0.376651 0.650131 0.182294 0.098 Uiso 1 1 calc R U . . .
H29B H 0.414719 0.699238 0.237470 0.098 Uiso 1 1 calc R U . . .
H29C H 0.365500 0.655112 0.254237 0.098 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N4 1.9595(18) . ?
Ga1 N1 2.0611(19) . ?
N1 C1 1.355(3) . ?
N1 C12 1.407(3) . ?
N2 C1 1.361(3) . ?
N2 C2 1.398(3) . ?
N2 C4 1.483(3) . ?
N3 C1 1.348(3) . ?
N3 C3 1.396(3) . ?
N3 C9 1.486(3) . ?
N4 C17 1.383(3) . ?
N4 C18 1.428(3) . ?
C2 C3 1.354(3) . ?
C2 C7 1.495(3) . ?
C3 C8 1.487(3) . ?
C4 C6 1.524(3) . ?
C4 C5 1.526(3) . ?
C4 H4 0.9800 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.517(3) . ?
C9 C11 1.523(4) . ?
C9 H9 0.9800 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.390(3) . ?
C12 C17 1.412(3) . ?
C13 C14 1.390(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.379(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.389(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.397(3) . ?
C16 H16 0.9300 . ?
C18 C23 1.406(3) . ?
C18 C19 1.409(3) . ?
C19 C20 1.394(3) . ?
C19 C24 1.519(3) . ?
C20 C21 1.379(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.381(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.388(3) . ?
C22 H22 0.9300 . ?
C23 C27 1.521(3) . ?
C24 C25 1.514(4) . ?
C24 C26 1.516(4) . ?
C24 H24 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.520(4) . ?
C27 C29 1.523(4) . ?
C27 H27 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

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
N4 Ga1 N1 79.67(7) . . ?
C1 N1 C12 118.26(19) . . ?
C1 N1 Ga1 124.81(15) . . ?
C12 N1 Ga1 113.43(14) . . ?
C1 N2 C2 108.57(19) . . ?
C1 N2 C4 122.20(19) . . ?
C2 N2 C4 129.0(2) . . ?
C1 N3 C3 109.15(19) . . ?
C1 N3 C9 122.11(19) . . ?
C3 N3 C9 128.67(19) . . ?
C17 N4 C18 118.04(18) . . ?
C17 N4 Ga1 117.53(14) . . ?
C18 N4 Ga1 123.43(14) . . ?
N3 C1 N1 125.4(2) . . ?
N3 C1 N2 107.59(19) . . ?
N1 C1 N2 126.9(2) . . ?
C3 C2 N2 107.4(2) . . ?
C3 C2 C7 127.9(2) . . ?
N2 C2 C7 124.6(2) . . ?
C2 C3 N3 107.3(2) . . ?
C2 C3 C8 128.5(2) . . ?
N3 C3 C8 124.1(2) . . ?
N2 C4 C6 112.1(2) . . ?
N2 C4 C5 111.2(2) . . ?
C6 C4 C5 112.9(2) . . ?
N2 C4 H4 106.7 . . ?
C6 C4 H4 106.7 . . ?
C5 C4 H4 106.7 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C10 110.85(19) . . ?
N3 C9 C11 112.5(2) . . ?
C10 C9 C11 113.0(2) . . ?
N3 C9 H9 106.7 . . ?
C10 C9 H9 106.7 . . ?
C11 C9 H9 106.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N1 125.4(2) . . ?
C13 C12 C17 120.2(2) . . ?
N1 C12 C17 114.4(2) . . ?
C12 C13 C14 120.4(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 119.7(2) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.8(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 120.5(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
N4 C17 C16 126.6(2) . . ?
N4 C17 C12 114.95(19) . . ?
C16 C17 C12 118.5(2) . . ?
C23 C18 C19 120.3(2) . . ?
C23 C18 N4 120.7(2) . . ?
C19 C18 N4 119.0(2) . . ?
C20 C19 C18 118.7(2) . . ?
C20 C19 C24 119.6(2) . . ?
C18 C19 C24 121.7(2) . . ?
C21 C20 C19 121.2(2) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 119.7(2) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C23 121.4(2) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C18 118.8(2) . . ?
C22 C23 C27 119.8(2) . . ?
C18 C23 C27 121.4(2) . . ?
C25 C24 C26 111.2(2) . . ?
C25 C24 C19 112.0(2) . . ?
C26 C24 C19 111.6(2) . . ?
C25 C24 H24 107.3 . . ?
C26 C24 H24 107.3 . . ?
C19 C24 H24 107.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C23 111.2(2) . . ?
C28 C27 C29 110.8(3) . . ?
C23 C27 C29 111.7(2) . . ?
C28 C27 H27 107.6 . . ?
C23 C27 H27 107.6 . . ?
C29 C27 H27 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N3 C1 N1 -176.6(2) . . . . ?
C9 N3 C1 N1 0.5(3) . . . . ?
C3 N3 C1 N2 0.1(2) . . . . ?
C9 N3 C1 N2 177.23(19) . . . . ?
C12 N1 C1 N3 -120.7(2) . . . . ?
Ga1 N1 C1 N3 81.8(3) . . . . ?
C12 N1 C1 N2 63.2(3) . . . . ?
Ga1 N1 C1 N2 -94.3(3) . . . . ?
C2 N2 C1 N3 0.0(2) . . . . ?
C4 N2 C1 N3 -175.17(19) . . . . ?
C2 N2 C1 N1 176.6(2) . . . . ?
C4 N2 C1 N1 1.5(4) . . . . ?
C1 N2 C2 C3 0.0(3) . . . . ?
C4 N2 C2 C3 174.7(2) . . . . ?
C1 N2 C2 C7 178.8(2) . . . . ?
C4 N2 C2 C7 -6.5(4) . . . . ?
N2 C2 C3 N3 0.1(3) . . . . ?
C7 C2 C3 N3 -178.7(2) . . . . ?
N2 C2 C3 C8 176.0(2) . . . . ?
C7 C2 C3 C8 -2.8(4) . . . . ?
C1 N3 C3 C2 -0.1(3) . . . . ?
C9 N3 C3 C2 -177.0(2) . . . . ?
C1 N3 C3 C8 -176.2(2) . . . . ?
C9 N3 C3 C8 6.8(4) . . . . ?
C1 N2 C4 C6 -126.2(2) . . . . ?
C2 N2 C4 C6 59.7(3) . . . . ?
C1 N2 C4 C5 106.3(3) . . . . ?
C2 N2 C4 C5 -67.7(3) . . . . ?
C1 N3 C9 C10 -103.3(2) . . . . ?
C3 N3 C9 C10 73.2(3) . . . . ?
C1 N3 C9 C11 129.1(2) . . . . ?
C3 N3 C9 C11 -54.4(3) . . . . ?
C1 N1 C12 C13 22.5(3) . . . . ?
Ga1 N1 C12 C13 -177.54(19) . . . . ?
C1 N1 C12 C17 -159.2(2) . . . . ?
Ga1 N1 C12 C17 0.8(2) . . . . ?
N1 C12 C13 C14 178.1(2) . . . . ?
C17 C12 C13 C14 -0.1(4) . . . . ?
C12 C13 C14 C15 0.8(4) . . . . ?
C13 C14 C15 C16 -0.5(4) . . . . ?
C14 C15 C16 C17 -0.5(4) . . . . ?
C18 N4 C17 C16 -13.1(3) . . . . ?
Ga1 N4 C17 C16 177.89(18) . . . . ?
C18 N4 C17 C12 166.62(19) . . . . ?
Ga1 N4 C17 C12 -2.4(3) . . . . ?
C15 C16 C17 N4 -179.1(2) . . . . ?
C15 C16 C17 C12 1.2(4) . . . . ?
C13 C12 C17 N4 179.3(2) . . . . ?
N1 C12 C17 N4 0.9(3) . . . . ?
C13 C12 C17 C16 -0.9(3) . . . . ?
N1 C12 C17 C16 -179.3(2) . . . . ?
C17 N4 C18 C23 95.3(3) . . . . ?
Ga1 N4 C18 C23 -96.4(2) . . . . ?
C17 N4 C18 C19 -86.8(3) . . . . ?
Ga1 N4 C18 C19 81.5(2) . . . . ?
C23 C18 C19 C20 -1.1(3) . . . . ?
N4 C18 C19 C20 -179.0(2) . . . . ?
C23 C18 C19 C24 178.6(2) . . . . ?
N4 C18 C19 C24 0.7(3) . . . . ?
C18 C19 C20 C21 0.0(3) . . . . ?
C24 C19 C20 C21 -179.7(2) . . . . ?
C19 C20 C21 C22 1.1(4) . . . . ?
C20 C21 C22 C23 -1.1(4) . . . . ?
C21 C22 C23 C18 -0.1(4) . . . . ?
C21 C22 C23 C27 179.6(2) . . . . ?
C19 C18 C23 C22 1.2(3) . . . . ?
N4 C18 C23 C22 179.0(2) . . . . ?
C19 C18 C23 C27 -178.4(2) . . . . ?
N4 C18 C23 C27 -0.6(3) . . . . ?
C20 C19 C24 C25 63.0(3) . . . . ?
C18 C19 C24 C25 -116.7(3) . . . . ?
C20 C19 C24 C26 -62.4(3) . . . . ?
C18 C19 C24 C26 117.9(3) . . . . ?
C22 C23 C27 C28 -58.6(3) . . . . ?
C18 C23 C27 C28 121.0(3) . . . . ?
C22 C23 C27 C29 65.8(3) . . . . ?
C18 C23 C27 C29 -114.6(3) . . . . ?

_refine_diff_density_max         0.890
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.058



####################################################################### 
# 
# 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_ld01ld
_database_code_depnum_ccdc_archive 'CCDC 2051409'
loop_
_audit_author_name
_audit_author_address
'Rene Frank'
;Technical University of Braunschweig
Germany
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H41 Fe Ga N4 O4'
_chemical_formula_sum            'C33 H41 Fe Ga N4 O4'
_chemical_formula_weight         683.27

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'
Fe Fe 0.3463 0.8444 '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      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                   21.5254(2)
_cell_length_b                   10.26190(10)
_cell_length_c                   30.7840(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.4300(10)
_cell_angle_gamma                90
_cell_volume                     6779.61(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    105167
_cell_measurement_theta_min      2.9060
_cell_measurement_theta_max      37.5410

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_F_000             2848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.338
_exptl_crystal_size_mid          0.251
_exptl_crystal_size_min          0.238
_exptl_absorpt_coefficient_mu    1.263
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.079
_exptl_absorpt_correction_T_max  0.559
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_exptl_crystal_recrystallization_method 
;
 From a solution in PhMe layered with n-pentane at -40 deg C.
;

_exptl_special_details           
;
 The crystal was mounted at rt with perfluoroether oil on top of a MITEGEN
 mount and placed in a cold nitrogen gas stream on the diffractometer.

 The collected data cover more than a hemisphere of the reciprocal space.
 A combination of 33 sets of ω scans were used; each set at different \j,
 2θ or κ angles and each scan 0.5 deg in ω.
 Each frame was exposured for 15 s.
 Nominal crystal to detector distance 51.94728 mm.
;


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            291598
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         2.918
_diffrn_reflns_theta_max         37.642
_diffrn_reflns_theta_full        35.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17624
_reflns_number_gt                15228
_reflns_threshold_expression     'I > 2σ(I)'

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2018)
;
_computing_cell_refinement       
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction        
;
 CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2018)
;
_computing_structure_solution    
'SHELXT-2014/5 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_computing_structure_refinement  
'SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_molecular_graphics    'Mercury 3.10, distributed by CCDC'
_computing_publication_material  
'OLEX2 v1.3 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'
_refine_special_details          
;
 All H atoms were placed in idealised positions and refined using a riding
 model, with a common U restrained to be 1.2 (1.5 for methyl groups) times
 the equivalent isotropic displacement parameter of the parent atom.
 Methyl groups were treated as a rigid bodies and allowed to rotate about
 the E-CH3 bond but not tip.


 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²+2.8009P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17624
_refine_ls_number_parameters     398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0817
_refine_ls_wR_factor_gt          0.0787
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.31960(2) 0.70632(2) 0.37266(2) 0.01553(2) Uani 1 1 d . . . . .
Fe1 Fe 0.30962(2) 0.49200(2) 0.35501(2) 0.01859(3) Uani 1 1 d . . . . .
O1 O 0.29501(4) 0.21347(7) 0.33486(3) 0.03124(16) Uani 1 1 d . . . . .
O2 O 0.33006(5) 0.46976(8) 0.45024(3) 0.0393(2) Uani 1 1 d . . . . .
O3 O 0.18305(4) 0.56201(8) 0.32028(3) 0.03073(15) Uani 1 1 d . . . . .
O4 O 0.41497(4) 0.52553(9) 0.30066(3) 0.03414(17) Uani 1 1 d . . . . .
N1 N 0.25887(3) 0.82378(7) 0.39346(2) 0.01642(11) Uani 1 1 d . . . . .
N2 N 0.16195(3) 0.87796(8) 0.35219(2) 0.01959(12) Uani 1 1 d . . . . .
N3 N 0.15667(3) 0.74402(8) 0.40709(2) 0.01837(12) Uani 1 1 d . . . . .
N4 N 0.37828(3) 0.83676(7) 0.38699(2) 0.01622(11) Uani 1 1 d . . . . .
C1 C 0.19559(4) 0.81749(8) 0.38508(3) 0.01675(12) Uani 1 1 d . . . . .
C2 C 0.09965(4) 0.84062(10) 0.35305(3) 0.02308(15) Uani 1 1 d . . . . .
C3 C 0.09632(4) 0.75749(10) 0.38731(3) 0.02181(15) Uani 1 1 d . . . . .
C4 C 0.19157(4) 0.95751(9) 0.31905(3) 0.02217(15) Uani 1 1 d . . . . .
H4 H 0.235277 0.975538 0.330925 0.027 Uiso 1 1 calc R U . . .
C5 C 0.19565(6) 0.87938(11) 0.27724(3) 0.03039(19) Uani 1 1 d . . . . .
H5A H 0.219167 0.799017 0.283720 0.046 Uiso 1 1 calc R U . . .
H5B H 0.216848 0.931363 0.256144 0.046 Uiso 1 1 calc R U . . .
H5C H 0.153567 0.857523 0.264991 0.046 Uiso 1 1 calc R U . . .
C6 C 0.15968(5) 1.08898(11) 0.31156(4) 0.0328(2) Uani 1 1 d . . . . .
H6A H 0.118920 1.076263 0.295642 0.049 Uiso 1 1 calc R U . . .
H6B H 0.185503 1.145025 0.294504 0.049 Uiso 1 1 calc R U . . .
H6C H 0.154098 1.130242 0.339700 0.049 Uiso 1 1 calc R U . . .
C7 C 0.04800(5) 0.88701(14) 0.32164(4) 0.0365(2) Uani 1 1 d . . . . .
H7A H 0.038726 0.978396 0.327740 0.055 Uiso 1 1 calc R U . . .
H7B H 0.010767 0.833894 0.324724 0.055 Uiso 1 1 calc R U . . .
H7C H 0.060635 0.879183 0.291837 0.055 Uiso 1 1 calc R U . . .
C8 C 0.04024(4) 0.68988(12) 0.40207(4) 0.02871(19) Uani 1 1 d . . . . .
H8A H 0.041356 0.597706 0.393832 0.043 Uiso 1 1 calc R U . . .
H8B H 0.002501 0.730401 0.388252 0.043 Uiso 1 1 calc R U . . .
H8C H 0.040066 0.697145 0.433799 0.043 Uiso 1 1 calc R U . . .
C9 C 0.17797(4) 0.67156(9) 0.44730(3) 0.02202(15) Uani 1 1 d . . . . .
H9 H 0.224552 0.673933 0.449470 0.026 Uiso 1 1 calc R U . . .
C10 C 0.15924(6) 0.52829(11) 0.44522(4) 0.0324(2) Uani 1 1 d . . . . .
H10A H 0.114267 0.520668 0.447691 0.049 Uiso 1 1 calc R U . . .
H10B H 0.181647 0.480931 0.469234 0.049 Uiso 1 1 calc R U . . .
H10C H 0.169760 0.491171 0.417384 0.049 Uiso 1 1 calc R U . . .
C11 C 0.15741(6) 0.74178(13) 0.48735(3) 0.0336(2) Uani 1 1 d . . . . .
H11A H 0.173120 0.831442 0.487773 0.050 Uiso 1 1 calc R U . . .
H11B H 0.174087 0.696192 0.513697 0.050 Uiso 1 1 calc R U . . .
H11C H 0.111800 0.742888 0.486362 0.050 Uiso 1 1 calc R U . . .
C12 C 0.28698(4) 0.93984(8) 0.40985(2) 0.01599(12) Uani 1 1 d . . . . .
C13 C 0.25626(4) 1.04192(8) 0.42891(3) 0.01961(13) Uani 1 1 d . . . . .
H13 H 0.212544 1.037558 0.431184 0.024 Uiso 1 1 calc R U . . .
C14 C 0.28986(4) 1.15082(9) 0.44470(3) 0.02182(14) Uani 1 1 d . . . . .
H14 H 0.269010 1.221015 0.457480 0.026 Uiso 1 1 calc R U . . .
C15 C 0.35402(4) 1.15602(9) 0.44163(3) 0.02146(14) Uani 1 1 d . . . . .
H15 H 0.376788 1.230051 0.452426 0.026 Uiso 1 1 calc R U . . .
C16 C 0.38521(4) 1.05382(8) 0.42289(3) 0.01907(13) Uani 1 1 d . . . . .
H16 H 0.429054 1.058278 0.421279 0.023 Uiso 1 1 calc R U . . .
C17 C 0.35230(3) 0.94483(8) 0.40648(2) 0.01550(12) Uani 1 1 d . . . . .
C18 C 0.44022(4) 0.84466(8) 0.37349(3) 0.01687(12) Uani 1 1 d . . . . .
C19 C 0.45058(4) 0.91415(8) 0.33505(3) 0.01896(13) Uani 1 1 d . . . . .
C20 C 0.51108(4) 0.92023(10) 0.32185(3) 0.02381(16) Uani 1 1 d . . . . .
H20 H 0.518711 0.967388 0.296240 0.029 Uiso 1 1 calc R U . . .
C21 C 0.56049(4) 0.85865(10) 0.34540(3) 0.02572(17) Uani 1 1 d . . . . .
H21 H 0.601429 0.864325 0.336031 0.031 Uiso 1 1 calc R U . . .
C22 C 0.54956(4) 0.78900(10) 0.38261(3) 0.02382(16) Uani 1 1 d . . . . .
H22 H 0.583254 0.746088 0.398431 0.029 Uiso 1 1 calc R U . . .
C23 C 0.48960(4) 0.78073(9) 0.39734(3) 0.01933(13) Uani 1 1 d . . . . .
C24 C 0.39656(4) 0.97212(9) 0.30662(3) 0.02167(14) Uani 1 1 d . . . . .
H24 H 0.361496 0.987494 0.325489 0.026 Uiso 1 1 calc R U . . .
C25 C 0.37431(5) 0.87247(11) 0.27152(3) 0.02871(18) Uani 1 1 d . . . . .
H25A H 0.408675 0.851560 0.253605 0.043 Uiso 1 1 calc R U . . .
H25B H 0.339568 0.909371 0.253040 0.043 Uiso 1 1 calc R U . . .
H25C H 0.360488 0.792940 0.285530 0.043 Uiso 1 1 calc R U . . .
C26 C 0.41209(5) 1.10227(10) 0.28577(3) 0.02843(18) Uani 1 1 d . . . . .
H26A H 0.425793 1.164721 0.308620 0.043 Uiso 1 1 calc R U . . .
H26B H 0.374944 1.136065 0.269068 0.043 Uiso 1 1 calc R U . . .
H26C H 0.445463 1.089391 0.266278 0.043 Uiso 1 1 calc R U . . .
C27 C 0.47987(4) 0.70244(10) 0.43814(3) 0.02355(16) Uani 1 1 d . . . . .
H27 H 0.434906 0.709500 0.443903 0.028 Uiso 1 1 calc R U . . .
C28 C 0.49459(7) 0.55781(12) 0.43169(4) 0.0370(2) Uani 1 1 d . . . . .
H28A H 0.469633 0.524739 0.406071 0.055 Uiso 1 1 calc R U . . .
H28B H 0.484593 0.508573 0.457522 0.055 Uiso 1 1 calc R U . . .
H28C H 0.538964 0.547700 0.427358 0.055 Uiso 1 1 calc R U . . .
C29 C 0.51843(6) 0.75815(14) 0.47760(3) 0.0356(2) Uani 1 1 d . . . . .
H29A H 0.562820 0.752476 0.472781 0.053 Uiso 1 1 calc R U . . .
H29B H 0.510183 0.708142 0.503665 0.053 Uiso 1 1 calc R U . . .
H29C H 0.507008 0.849534 0.481675 0.053 Uiso 1 1 calc R U . . .
C30 C 0.30103(5) 0.32169(9) 0.34334(3) 0.02367(15) Uani 1 1 d . . . . .
C31 C 0.32271(5) 0.47770(9) 0.41258(3) 0.02763(18) Uani 1 1 d . . . . .
C32 C 0.23312(4) 0.53521(9) 0.33370(3) 0.02284(15) Uani 1 1 d . . . . .
C33 C 0.37405(4) 0.51421(9) 0.32247(3) 0.02387(15) 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
Ga1 N4 1.8697(7) . ?
Ga1 N1 1.9239(7) . ?
Ga1 Fe1 2.27163(15) . ?
Fe1 C31 1.7788(10) . ?
Fe1 C32 1.7809(10) . ?
Fe1 C33 1.7872(10) . ?
Fe1 C30 1.7909(10) . ?
O1 C30 1.1459(12) . ?
O2 C31 1.1609(13) . ?
O3 C32 1.1572(12) . ?
O4 C33 1.1540(12) . ?
N1 C1 1.3683(10) . ?
N1 C12 1.4114(10) . ?
N2 C1 1.3495(11) . ?
N2 C2 1.3968(11) . ?
N2 C4 1.4879(11) . ?
N3 C1 1.3480(10) . ?
N3 C3 1.3983(11) . ?
N3 C9 1.4858(12) . ?
N4 C17 1.3981(10) . ?
N4 C18 1.4291(10) . ?
C2 C3 1.3628(14) . ?
C2 C7 1.4938(14) . ?
C3 C8 1.4931(12) . ?
C4 C6 1.5231(14) . ?
C4 C5 1.5247(14) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C11 1.5231(14) . ?
C9 C10 1.5246(15) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.3925(11) . ?
C12 C17 1.4187(11) . ?
C13 C14 1.3978(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.3925(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.3940(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.3974(11) . ?
C16 H16 0.9500 . ?
C18 C23 1.4066(12) . ?
C18 C19 1.4140(11) . ?
C19 C20 1.3954(12) . ?
C19 C24 1.5214(12) . ?
C20 C21 1.3918(14) . ?
C20 H20 0.9500 . ?
C21 C22 1.3856(14) . ?
C21 H21 0.9500 . ?
C22 C23 1.4033(12) . ?
C22 H22 0.9500 . ?
C23 C27 1.5190(12) . ?
C24 C26 1.5298(13) . ?
C24 C25 1.5371(14) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.5283(15) . ?
C27 C28 1.5338(16) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
N4 Ga1 N1 86.38(3) . . ?
N4 Ga1 Fe1 143.06(2) . . ?
N1 Ga1 Fe1 129.20(2) . . ?
C31 Fe1 C32 117.28(5) . . ?
C31 Fe1 C33 119.93(5) . . ?
C32 Fe1 C33 119.82(4) . . ?
C31 Fe1 C30 97.20(4) . . ?
C32 Fe1 C30 95.22(4) . . ?
C33 Fe1 C30 94.85(4) . . ?
C31 Fe1 Ga1 80.61(3) . . ?
C32 Fe1 Ga1 85.11(3) . . ?
C33 Fe1 Ga1 86.98(3) . . ?
C30 Fe1 Ga1 177.67(3) . . ?
C1 N1 C12 120.02(7) . . ?
C1 N1 Ga1 126.86(6) . . ?
C12 N1 Ga1 111.36(5) . . ?
C1 N2 C2 108.66(7) . . ?
C1 N2 C4 122.22(7) . . ?
C2 N2 C4 128.78(7) . . ?
C1 N3 C3 108.56(7) . . ?
C1 N3 C9 122.34(7) . . ?
C3 N3 C9 128.96(7) . . ?
C17 N4 C18 119.53(7) . . ?
C17 N4 Ga1 112.57(5) . . ?
C18 N4 Ga1 126.90(5) . . ?
N3 C1 N2 108.43(7) . . ?
N3 C1 N1 125.44(7) . . ?
N2 C1 N1 126.05(7) . . ?
C3 C2 N2 107.12(8) . . ?
C3 C2 C7 128.27(9) . . ?
N2 C2 C7 124.60(9) . . ?
C2 C3 N3 107.23(7) . . ?
C2 C3 C8 128.21(9) . . ?
N3 C3 C8 124.56(9) . . ?
N2 C4 C6 112.21(8) . . ?
N2 C4 C5 110.23(8) . . ?
C6 C4 C5 113.12(9) . . ?
N2 C4 H4 107.0 . . ?
C6 C4 H4 107.0 . . ?
C5 C4 H4 107.0 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C11 110.33(8) . . ?
N3 C9 C10 112.58(8) . . ?
C11 C9 C10 113.44(8) . . ?
N3 C9 H9 106.7 . . ?
C11 C9 H9 106.7 . . ?
C10 C9 H9 106.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N1 125.52(7) . . ?
C13 C12 C17 120.62(7) . . ?
N1 C12 C17 113.84(7) . . ?
C12 C13 C14 119.87(8) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 119.76(8) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.73(8) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 120.33(8) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 N4 125.57(7) . . ?
C16 C17 C12 118.69(7) . . ?
N4 C17 C12 115.74(7) . . ?
C23 C18 C19 120.69(7) . . ?
C23 C18 N4 120.40(7) . . ?
C19 C18 N4 118.87(7) . . ?
C20 C19 C18 118.52(8) . . ?
C20 C19 C24 120.26(7) . . ?
C18 C19 C24 121.05(7) . . ?
C21 C20 C19 121.38(8) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C22 C21 C20 119.55(8) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 121.16(8) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C18 118.68(8) . . ?
C22 C23 C27 119.22(8) . . ?
C18 C23 C27 122.10(7) . . ?
C19 C24 C26 113.62(8) . . ?
C19 C24 C25 109.10(8) . . ?
C26 C24 C25 110.63(8) . . ?
C19 C24 H24 107.8 . . ?
C26 C24 H24 107.8 . . ?
C25 C24 H24 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C29 111.00(8) . . ?
C23 C27 C28 111.21(8) . . ?
C29 C27 C28 111.09(9) . . ?
C23 C27 H27 107.8 . . ?
C29 C27 H27 107.8 . . ?
C28 C27 H27 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 Fe1 178.33(10) . . ?
O2 C31 Fe1 178.54(11) . . ?
O3 C32 Fe1 178.98(9) . . ?
O4 C33 Fe1 177.93(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ga1 N4 C17 3.02(6) . . . . ?
Fe1 Ga1 N4 C17 -162.85(4) . . . . ?
N1 Ga1 N4 C18 -165.39(7) . . . . ?
Fe1 Ga1 N4 C18 28.74(9) . . . . ?
C3 N3 C1 N2 0.45(10) . . . . ?
C9 N3 C1 N2 -175.61(8) . . . . ?
C3 N3 C1 N1 -176.40(8) . . . . ?
C9 N3 C1 N1 7.54(13) . . . . ?
C2 N2 C1 N3 -0.62(10) . . . . ?
C4 N2 C1 N3 -174.40(8) . . . . ?
C2 N2 C1 N1 176.21(8) . . . . ?
C4 N2 C1 N1 2.43(13) . . . . ?
C12 N1 C1 N3 -112.34(9) . . . . ?
Ga1 N1 C1 N3 84.16(10) . . . . ?
C12 N1 C1 N2 71.35(11) . . . . ?
Ga1 N1 C1 N2 -92.15(10) . . . . ?
C1 N2 C2 C3 0.55(10) . . . . ?
C4 N2 C2 C3 173.80(9) . . . . ?
C1 N2 C2 C7 -179.89(10) . . . . ?
C4 N2 C2 C7 -6.64(16) . . . . ?
N2 C2 C3 N3 -0.26(10) . . . . ?
C7 C2 C3 N3 -179.81(11) . . . . ?
N2 C2 C3 C8 -179.66(9) . . . . ?
C7 C2 C3 C8 0.80(18) . . . . ?
C1 N3 C3 C2 -0.11(10) . . . . ?
C9 N3 C3 C2 175.61(9) . . . . ?
C1 N3 C3 C8 179.32(9) . . . . ?
C9 N3 C3 C8 -4.96(15) . . . . ?
C1 N2 C4 C6 -132.46(9) . . . . ?
C2 N2 C4 C6 55.10(13) . . . . ?
C1 N2 C4 C5 100.50(10) . . . . ?
C2 N2 C4 C5 -71.94(12) . . . . ?
C1 N3 C9 C11 103.67(10) . . . . ?
C3 N3 C9 C11 -71.53(12) . . . . ?
C1 N3 C9 C10 -128.49(9) . . . . ?
C3 N3 C9 C10 56.32(12) . . . . ?
C1 N1 C12 C13 16.97(12) . . . . ?
Ga1 N1 C12 C13 -177.15(7) . . . . ?
C1 N1 C12 C17 -164.61(7) . . . . ?
Ga1 N1 C12 C17 1.27(8) . . . . ?
N1 C12 C13 C14 178.68(8) . . . . ?
C17 C12 C13 C14 0.36(12) . . . . ?
C12 C13 C14 C15 -0.60(13) . . . . ?
C13 C14 C15 C16 0.11(14) . . . . ?
C14 C15 C16 C17 0.63(13) . . . . ?
C15 C16 C17 N4 179.92(8) . . . . ?
C15 C16 C17 C12 -0.86(12) . . . . ?
C18 N4 C17 C16 -14.50(12) . . . . ?
Ga1 N4 C17 C16 176.14(7) . . . . ?
C18 N4 C17 C12 166.26(7) . . . . ?
Ga1 N4 C17 C12 -3.10(9) . . . . ?
C13 C12 C17 C16 0.37(12) . . . . ?
N1 C12 C17 C16 -178.14(7) . . . . ?
C13 C12 C17 N4 179.66(7) . . . . ?
N1 C12 C17 N4 1.16(10) . . . . ?
C17 N4 C18 C23 106.06(9) . . . . ?
Ga1 N4 C18 C23 -86.25(9) . . . . ?
C17 N4 C18 C19 -75.97(10) . . . . ?
Ga1 N4 C18 C19 91.72(9) . . . . ?
C23 C18 C19 C20 -1.36(13) . . . . ?
N4 C18 C19 C20 -179.33(8) . . . . ?
C23 C18 C19 C24 173.85(8) . . . . ?
N4 C18 C19 C24 -4.12(12) . . . . ?
C18 C19 C20 C21 0.64(14) . . . . ?
C24 C19 C20 C21 -174.60(9) . . . . ?
C19 C20 C21 C22 0.43(16) . . . . ?
C20 C21 C22 C23 -0.82(16) . . . . ?
C21 C22 C23 C18 0.11(14) . . . . ?
C21 C22 C23 C27 179.58(9) . . . . ?
C19 C18 C23 C22 0.99(13) . . . . ?
N4 C18 C23 C22 178.92(8) . . . . ?
C19 C18 C23 C27 -178.47(8) . . . . ?
N4 C18 C23 C27 -0.53(13) . . . . ?
C20 C19 C24 C26 -40.46(12) . . . . ?
C18 C19 C24 C26 144.42(8) . . . . ?
C20 C19 C24 C25 83.48(10) . . . . ?
C18 C19 C24 C25 -91.64(10) . . . . ?
C22 C23 C27 C29 60.82(12) . . . . ?
C18 C23 C27 C29 -119.73(10) . . . . ?
C22 C23 C27 C28 -63.40(12) . . . . ?
C18 C23 C27 C28 116.05(10) . . . . ?

_refine_diff_density_max         1.147
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.069


